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 2x1b_1_A DATA FIRST_RESID 15 DATA SEQUENCE GPSRVVYLGS IPYDQTEEQI LDLCSNVGPV INLKMMFDPQ TGRSKGYAFI DATA SEQUENCE EFRDLESSAS AVRNLNGYQL GSRFLKCGYS SNSDISG 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 15 G HA2 0.000 nan 3.960 nan 0.000 0.244 15 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 15 G C 0.000 174.822 174.900 -0.130 0.000 0.946 15 G CA 0.000 45.055 45.100 -0.075 0.000 0.502 16 P HA 0.592 nan 4.420 nan 0.000 0.272 16 P C -0.861 176.359 177.300 -0.133 0.000 1.230 16 P CA -0.002 62.987 63.100 -0.185 0.000 0.788 16 P CB 1.552 33.185 31.700 -0.112 0.000 0.949 17 S N -0.272 115.343 115.700 -0.143 0.000 2.536 17 S HA 0.322 4.790 4.470 -0.002 0.000 0.271 17 S C 0.575 175.255 174.600 0.133 0.000 1.134 17 S CA -0.832 57.377 58.200 0.015 0.000 0.897 17 S CB 1.355 64.597 63.200 0.070 0.000 1.094 17 S HN 0.406 nan 8.310 nan 0.000 0.473 18 R N 1.597 122.184 120.500 0.144 0.000 2.299 18 R HA 0.188 4.526 4.340 -0.002 0.000 0.197 18 R C -0.109 176.359 176.300 0.280 0.000 0.971 18 R CA 0.420 56.642 56.100 0.204 0.000 1.030 18 R CB 0.112 30.504 30.300 0.153 0.000 0.932 18 R HN 0.390 nan 8.270 nan 0.000 0.477 19 V N 2.035 122.100 119.914 0.252 0.000 2.472 19 V HA 0.305 4.424 4.120 -0.002 0.000 0.290 19 V C 0.143 176.418 176.094 0.303 0.000 1.037 19 V CA -0.857 61.594 62.300 0.253 0.000 0.908 19 V CB 1.614 33.548 31.823 0.185 0.000 0.985 19 V HN -0.054 nan 8.190 nan 0.000 0.454 20 V N 2.665 122.744 119.914 0.275 0.000 2.914 20 V HA 0.763 4.882 4.120 -0.002 0.000 0.314 20 V C -0.885 175.346 176.094 0.228 0.000 1.084 20 V CA -0.973 61.418 62.300 0.151 0.000 0.963 20 V CB 1.789 33.615 31.823 0.004 0.000 1.025 20 V HN 0.834 nan 8.190 nan 0.000 0.432 21 Y N 2.574 122.976 120.300 0.170 0.000 2.352 21 Y HA 0.871 5.419 4.550 -0.003 0.000 0.326 21 Y C -0.870 175.011 175.900 -0.031 0.000 1.166 21 Y CA -1.848 56.273 58.100 0.036 0.000 1.182 21 Y CB 1.547 40.028 38.460 0.035 0.000 1.216 21 Y HN 0.716 nan 8.280 nan 0.000 0.474 22 L N 3.744 124.991 121.223 0.040 0.000 2.372 22 L HA 0.839 5.178 4.340 -0.002 0.000 0.274 22 L C -0.237 176.683 176.870 0.084 0.000 0.988 22 L CA -0.229 54.616 54.840 0.009 0.000 0.833 22 L CB 1.384 43.420 42.059 -0.039 0.000 1.236 22 L HN 1.044 nan 8.230 nan 0.000 0.410 23 G N 1.278 110.158 108.800 0.133 0.000 2.644 23 G HA2 0.503 4.462 3.960 -0.002 0.000 0.307 23 G HA3 0.503 4.462 3.960 -0.002 0.000 0.307 23 G C -0.159 174.757 174.900 0.026 0.000 1.250 23 G CA -0.270 44.880 45.100 0.083 0.000 0.996 23 G HN 0.615 nan 8.290 nan 0.000 0.489 24 S N -1.370 114.314 115.700 -0.026 0.000 3.587 24 S HA -0.176 4.292 4.470 -0.002 0.000 0.337 24 S C 0.598 175.136 174.600 -0.104 0.000 1.119 24 S CA 0.556 58.722 58.200 -0.057 0.000 0.976 24 S CB -1.706 61.506 63.200 0.020 0.000 0.922 24 S HN 0.571 nan 8.310 nan 0.000 0.503 25 I N 1.921 122.400 120.570 -0.150 0.000 2.496 25 I HA 0.183 4.352 4.170 -0.002 0.000 0.285 25 I C -1.817 174.137 176.117 -0.272 0.000 1.080 25 I CA -2.204 59.002 61.300 -0.157 0.000 1.404 25 I CB 0.316 38.233 38.000 -0.139 0.000 1.403 25 I HN -0.061 nan 8.210 nan 0.000 0.539 26 P HA -0.104 nan 4.420 nan 0.000 0.263 26 P C -0.112 177.107 177.300 -0.134 0.000 1.175 26 P CA 0.493 63.510 63.100 -0.138 0.000 0.761 26 P CB 0.207 31.878 31.700 -0.048 0.000 0.794 27 Y N 1.422 121.730 120.300 0.015 0.000 2.497 27 Y HA -0.168 4.380 4.550 -0.003 0.000 0.292 27 Y C 1.992 177.911 175.900 0.031 0.000 1.137 27 Y CA 1.202 59.315 58.100 0.021 0.000 1.285 27 Y CB -0.379 38.097 38.460 0.028 0.000 0.991 27 Y HN 0.408 nan 8.280 nan 0.000 0.556 28 D N -1.223 119.264 120.400 0.146 0.000 2.340 28 D HA -0.067 4.572 4.640 -0.002 0.000 0.220 28 D C 0.194 176.536 176.300 0.070 0.000 1.039 28 D CA 0.165 54.226 54.000 0.102 0.000 0.866 28 D CB -0.292 40.555 40.800 0.078 0.000 0.913 28 D HN 0.166 nan 8.370 nan 0.000 0.523 29 Q N 1.188 121.015 119.800 0.045 0.000 2.313 29 Q HA 0.162 4.500 4.340 -0.002 0.000 0.266 29 Q C 0.574 176.605 176.000 0.052 0.000 0.989 29 Q CA 0.272 56.093 55.803 0.028 0.000 0.890 29 Q CB 1.266 30.001 28.738 -0.005 0.000 1.200 29 Q HN 0.375 nan 8.270 nan 0.000 0.396 30 T N -1.739 112.849 114.554 0.056 0.000 2.874 30 T HA 0.139 4.488 4.350 -0.002 0.000 0.281 30 T C 1.045 175.786 174.700 0.067 0.000 0.994 30 T CA -0.702 61.448 62.100 0.083 0.000 1.015 30 T CB 1.313 70.218 68.868 0.063 0.000 1.028 30 T HN 0.669 nan 8.240 nan 0.000 0.523 31 E N 0.033 120.297 120.200 0.106 0.000 2.110 31 E HA -0.210 4.139 4.350 -0.002 0.000 0.193 31 E C 1.949 178.568 176.600 0.032 0.000 0.988 31 E CA 1.361 57.806 56.400 0.075 0.000 0.804 31 E CB -0.047 29.729 29.700 0.126 0.000 0.745 31 E HN 0.886 nan 8.360 nan 0.000 0.458 32 E N 0.221 120.440 120.200 0.032 0.000 2.085 32 E HA -0.277 4.072 4.350 -0.002 0.000 0.194 32 E C 2.098 178.703 176.600 0.008 0.000 0.994 32 E CA 1.388 57.797 56.400 0.015 0.000 0.801 32 E CB 0.035 29.744 29.700 0.016 0.000 0.743 32 E HN 0.349 nan 8.360 nan 0.000 0.453 33 Q N -0.190 119.618 119.800 0.013 0.000 2.079 33 Q HA -0.143 4.196 4.340 -0.002 0.000 0.200 33 Q C 2.268 178.267 176.000 -0.003 0.000 0.974 33 Q CA 1.176 56.984 55.803 0.009 0.000 0.840 33 Q CB 0.033 28.780 28.738 0.015 0.000 0.898 33 Q HN 0.388 nan 8.270 nan 0.000 0.430 34 I N 0.545 121.109 120.570 -0.010 0.000 2.315 34 I HA -0.202 3.966 4.170 -0.002 0.000 0.248 34 I C 2.262 178.357 176.117 -0.037 0.000 1.117 34 I CA 0.813 62.096 61.300 -0.029 0.000 1.404 34 I CB -0.950 37.023 38.000 -0.045 0.000 1.071 34 I HN 0.274 nan 8.210 nan 0.000 0.419 35 L N 1.241 122.445 121.223 -0.033 0.000 2.046 35 L HA -0.198 4.141 4.340 -0.002 0.000 0.208 35 L C 2.013 178.866 176.870 -0.028 0.000 1.077 35 L CA 1.959 56.774 54.840 -0.042 0.000 0.747 35 L CB -0.813 41.226 42.059 -0.033 0.000 0.896 35 L HN 0.136 nan 8.230 nan 0.000 0.432 36 D N -0.604 119.787 120.400 -0.016 0.000 2.117 36 D HA -0.194 4.444 4.640 -0.002 0.000 0.197 36 D C 2.176 178.466 176.300 -0.016 0.000 0.987 36 D CA 1.537 55.531 54.000 -0.010 0.000 0.829 36 D CB -0.254 40.544 40.800 -0.003 0.000 0.961 36 D HN 0.333 nan 8.370 nan 0.000 0.460 37 L N 0.584 121.790 121.223 -0.028 0.000 2.017 37 L HA -0.159 4.179 4.340 -0.002 0.000 0.208 37 L C 2.239 179.085 176.870 -0.041 0.000 1.073 37 L CA 1.666 56.469 54.840 -0.061 0.000 0.745 37 L CB -0.622 41.389 42.059 -0.081 0.000 0.894 37 L HN 0.058 nan 8.230 nan 0.000 0.432 38 C N -1.148 118.152 119.300 -0.000 0.000 2.440 38 C HA -0.062 4.397 4.460 -0.002 0.000 0.278 38 C C 2.860 177.949 174.990 0.165 0.000 1.295 38 C CA 1.002 60.084 59.018 0.106 0.000 1.738 38 C CB -1.078 26.662 27.740 0.001 0.000 1.987 38 C HN 0.627 nan 8.230 nan 0.000 0.492 39 S N 1.219 116.955 115.700 0.061 0.000 2.399 39 S HA -0.168 4.300 4.470 -0.002 0.000 0.231 39 S C 1.848 176.484 174.600 0.060 0.000 1.022 39 S CA 1.016 59.254 58.200 0.064 0.000 0.983 39 S CB -0.486 62.725 63.200 0.019 0.000 0.803 39 S HN 0.652 nan 8.310 nan 0.000 0.480 40 N N 1.608 120.325 118.700 0.028 0.000 2.104 40 N HA -0.094 4.644 4.740 -0.002 0.000 0.190 40 N C 1.609 177.120 175.510 0.001 0.000 1.024 40 N CA 1.219 54.271 53.050 0.002 0.000 0.853 40 N CB -0.383 38.087 38.487 -0.028 0.000 1.008 40 N HN 0.247 nan 8.380 nan 0.000 0.424 41 V N -0.739 119.184 119.914 0.014 0.000 2.307 41 V HA 0.108 4.227 4.120 -0.002 0.000 0.245 41 V C 1.395 177.480 176.094 -0.015 0.000 1.045 41 V CA 1.511 63.790 62.300 -0.035 0.000 1.024 41 V CB -0.598 31.171 31.823 -0.090 0.000 0.651 41 V HN 0.545 nan 8.190 nan 0.000 0.449 42 G N -1.657 107.220 108.800 0.129 0.000 2.349 42 G HA2 0.416 4.374 3.960 -0.002 0.000 0.294 42 G HA3 0.416 4.374 3.960 -0.002 0.000 0.294 42 G C -3.442 171.625 174.900 0.279 0.000 1.380 42 G CA -0.876 44.313 45.100 0.148 0.000 0.811 42 G HN -0.026 nan 8.290 nan 0.000 0.519 43 P HA 0.352 nan 4.420 nan 0.000 0.267 43 P C -0.204 177.182 177.300 0.143 0.000 1.209 43 P CA -0.134 63.049 63.100 0.139 0.000 0.763 43 P CB 1.174 32.930 31.700 0.093 0.000 0.816 44 V N 5.468 125.375 119.914 -0.012 0.000 2.427 44 V HA 0.242 4.361 4.120 -0.002 0.000 0.286 44 V C 1.507 177.539 176.094 -0.103 0.000 1.034 44 V CA -0.127 62.056 62.300 -0.195 0.000 0.893 44 V CB 1.214 32.867 31.823 -0.284 0.000 0.982 44 V HN 0.505 nan 8.190 nan 0.000 0.452 45 I N 0.528 121.037 120.570 -0.103 0.000 4.139 45 I HA 0.532 4.701 4.170 -0.002 0.000 0.335 45 I C 0.416 176.502 176.117 -0.052 0.000 1.327 45 I CA 0.287 61.559 61.300 -0.048 0.000 1.112 45 I CB 0.498 38.492 38.000 -0.009 0.000 1.058 45 I HN 0.563 nan 8.210 nan 0.000 0.396 46 N N 1.060 119.709 118.700 -0.085 0.000 2.745 46 N HA 0.587 5.326 4.740 -0.002 0.000 0.256 46 N C -2.112 173.350 175.510 -0.081 0.000 1.268 46 N CA -0.453 52.562 53.050 -0.058 0.000 0.887 46 N CB 2.856 41.328 38.487 -0.024 0.000 1.575 46 N HN 0.261 nan 8.380 nan 0.000 0.496 47 L N 1.303 122.500 121.223 -0.043 0.000 2.505 47 L HA 0.535 4.873 4.340 -0.002 0.000 0.266 47 L C -1.358 175.519 176.870 0.012 0.000 0.954 47 L CA -0.542 54.276 54.840 -0.038 0.000 0.852 47 L CB 1.378 43.395 42.059 -0.069 0.000 1.282 47 L HN 0.575 nan 8.230 nan 0.000 0.403 48 K N 6.135 126.562 120.400 0.045 0.000 2.559 48 K HA 0.409 4.728 4.320 -0.002 0.000 0.249 48 K C -1.076 175.508 176.600 -0.026 0.000 0.958 48 K CA -0.590 55.735 56.287 0.064 0.000 0.901 48 K CB 1.532 34.114 32.500 0.136 0.000 1.124 48 K HN 0.714 nan 8.250 nan 0.000 0.437 49 M N 4.942 124.480 119.600 -0.104 0.000 2.216 49 M HA 0.295 4.773 4.480 -0.002 0.000 0.356 49 M C -0.725 175.215 176.300 -0.600 0.000 1.205 49 M CA -0.286 54.776 55.300 -0.396 0.000 1.122 49 M CB 0.732 33.063 32.600 -0.449 0.000 1.571 49 M HN 0.471 nan 8.290 nan 0.000 0.464 50 M N 5.166 124.289 119.600 -0.795 0.000 2.188 50 M HA 0.405 4.884 4.480 -0.002 0.000 0.357 50 M C -1.395 174.471 176.300 -0.724 0.000 1.204 50 M CA 0.143 55.044 55.300 -0.665 0.000 1.095 50 M CB 0.127 32.169 32.600 -0.931 0.000 1.604 50 M HN 0.570 nan 8.290 nan 0.000 0.464 51 F N 0.121 120.024 119.950 -0.079 0.000 2.577 51 F HA 0.305 4.830 4.527 -0.004 0.000 0.318 51 F C 0.321 176.125 175.800 0.006 0.000 1.065 51 F CA -1.301 56.687 58.000 -0.021 0.000 0.929 51 F CB 1.248 40.239 39.000 -0.014 0.000 1.237 51 F HN 0.515 nan 8.300 nan 0.000 0.468 52 D N 2.882 123.417 120.400 0.225 0.000 2.417 52 D HA 0.178 4.816 4.640 -0.002 0.000 0.250 52 D C -1.755 174.616 176.300 0.119 0.000 1.166 52 D CA -1.248 52.835 54.000 0.137 0.000 0.881 52 D CB 1.193 42.054 40.800 0.101 0.000 1.164 52 D HN 0.122 nan 8.370 nan 0.000 0.467 53 P HA -0.130 nan 4.420 nan 0.000 0.220 53 P C 0.668 177.990 177.300 0.037 0.000 1.148 53 P CA 1.180 64.318 63.100 0.063 0.000 0.803 53 P CB 0.231 31.963 31.700 0.053 0.000 0.782 54 Q N -1.336 118.486 119.800 0.036 0.000 2.274 54 Q HA -0.008 4.331 4.340 -0.002 0.000 0.198 54 Q C 2.080 178.089 176.000 0.015 0.000 0.955 54 Q CA 1.799 57.614 55.803 0.020 0.000 0.859 54 Q CB -0.598 28.151 28.738 0.019 0.000 0.956 54 Q HN 0.295 nan 8.270 nan 0.000 0.516 55 T N -2.982 111.587 114.554 0.024 0.000 3.067 55 T HA 0.166 4.514 4.350 -0.002 0.000 0.261 55 T C 1.516 176.227 174.700 0.019 0.000 1.110 55 T CA 0.778 62.890 62.100 0.019 0.000 1.113 55 T CB 0.248 69.130 68.868 0.023 0.000 0.917 55 T HN 0.488 nan 8.240 nan 0.000 0.499 56 G N 1.909 110.730 108.800 0.034 0.000 2.189 56 G HA2 -0.307 3.651 3.960 -0.002 0.000 0.267 56 G HA3 -0.307 3.651 3.960 -0.002 0.000 0.267 56 G C 0.244 175.217 174.900 0.121 0.000 0.975 56 G CA 0.124 45.230 45.100 0.010 0.000 0.644 56 G HN 0.691 nan 8.290 nan 0.000 0.537 57 R N 0.794 121.380 120.500 0.145 0.000 2.590 57 R HA 0.400 4.739 4.340 -0.002 0.000 0.274 57 R C 1.056 177.546 176.300 0.315 0.000 1.061 57 R CA 0.534 56.743 56.100 0.182 0.000 1.081 57 R CB 0.680 31.031 30.300 0.085 0.000 0.984 57 R HN 0.306 nan 8.270 nan 0.000 0.448 58 S N 1.277 117.182 115.700 0.343 0.000 2.560 58 S HA -0.018 4.451 4.470 -0.002 0.000 0.284 58 S C 0.752 175.489 174.600 0.228 0.000 1.327 58 S CA -0.039 58.280 58.200 0.198 0.000 1.055 58 S CB 0.594 63.876 63.200 0.137 0.000 0.868 58 S HN 0.544 nan 8.310 nan 0.000 0.506 59 K N 2.903 123.330 120.400 0.045 0.000 2.444 59 K HA 0.180 4.499 4.320 -0.002 0.000 0.193 59 K C 1.258 178.016 176.600 0.262 0.000 1.024 59 K CA 0.511 56.926 56.287 0.214 0.000 1.077 59 K CB -0.131 32.434 32.500 0.109 0.000 0.833 59 K HN 0.995 nan 8.250 nan 0.000 0.517 60 G N 1.607 110.389 108.800 -0.031 0.000 2.147 60 G HA2 -0.293 3.666 3.960 -0.002 0.000 0.244 60 G HA3 -0.293 3.666 3.960 -0.002 0.000 0.244 60 G C -0.325 174.536 174.900 -0.066 0.000 1.005 60 G CA 0.800 45.720 45.100 -0.300 0.000 0.713 60 G HN 0.490 nan 8.290 nan 0.000 0.515 61 Y N -3.043 117.107 120.300 -0.249 0.000 2.638 61 Y HA 0.823 5.370 4.550 -0.005 0.000 0.335 61 Y C -0.330 175.368 175.900 -0.336 0.000 1.155 61 Y CA -1.065 56.877 58.100 -0.264 0.000 1.046 61 Y CB 0.851 39.160 38.460 -0.251 0.000 1.303 61 Y HN 1.147 nan 8.280 nan 0.000 0.460 62 A N 1.568 124.186 122.820 -0.336 0.000 2.587 62 A HA 0.800 5.119 4.320 -0.002 0.000 0.293 62 A C -2.343 174.949 177.584 -0.486 0.000 1.087 62 A CA -0.829 50.956 52.037 -0.420 0.000 0.692 62 A CB 1.113 19.970 19.000 -0.238 0.000 1.291 62 A HN 0.607 nan 8.150 nan 0.000 0.407 63 F N 0.302 120.259 119.950 0.012 0.000 2.436 63 F HA 0.721 5.253 4.527 0.008 0.000 0.340 63 F C -0.193 175.594 175.800 -0.020 0.000 1.113 63 F CA -0.500 57.531 58.000 0.053 0.000 1.022 63 F CB 1.795 40.835 39.000 0.066 0.000 1.128 63 F HN 0.264 nan 8.300 nan 0.000 0.466 64 I N 1.759 122.405 120.570 0.127 0.000 2.466 64 I HA 0.273 4.442 4.170 -0.002 0.000 0.289 64 I C -0.596 175.475 176.117 -0.077 0.000 1.026 64 I CA -0.593 60.658 61.300 -0.083 0.000 1.078 64 I CB 2.056 39.905 38.000 -0.252 0.000 1.249 64 I HN 0.546 nan 8.210 nan 0.000 0.429 65 E N 5.744 125.863 120.200 -0.135 0.000 2.134 65 E HA 0.487 4.835 4.350 -0.002 0.000 0.278 65 E C -1.321 175.166 176.600 -0.189 0.000 0.959 65 E CA -0.515 55.854 56.400 -0.052 0.000 0.783 65 E CB 0.861 30.562 29.700 0.003 0.000 1.095 65 E HN 0.351 nan 8.360 nan 0.000 0.399 66 F N 2.362 122.335 119.950 0.038 0.000 2.378 66 F HA 0.323 4.848 4.527 -0.003 0.000 0.325 66 F C 1.832 177.647 175.800 0.025 0.000 1.097 66 F CA -0.515 57.499 58.000 0.024 0.000 1.079 66 F CB 0.886 39.898 39.000 0.020 0.000 1.240 66 F HN 0.501 nan 8.300 nan 0.000 0.519 67 R N -0.050 120.575 120.500 0.209 0.000 2.115 67 R HA -0.099 4.239 4.340 -0.002 0.000 0.230 67 R C -0.687 175.681 176.300 0.113 0.000 1.111 67 R CA 1.592 57.763 56.100 0.119 0.000 0.976 67 R CB -0.247 30.106 30.300 0.089 0.000 0.870 67 R HN 0.866 nan 8.270 nan 0.000 0.445 68 D N -2.752 117.730 120.400 0.137 0.000 2.579 68 D HA 0.084 4.723 4.640 -0.002 0.000 0.257 68 D C 0.663 177.008 176.300 0.075 0.000 1.176 68 D CA -0.717 53.334 54.000 0.085 0.000 0.914 68 D CB 0.412 41.243 40.800 0.051 0.000 1.431 68 D HN -0.123 nan 8.370 nan 0.000 0.454 69 L N -0.180 121.071 121.223 0.047 0.000 2.141 69 L HA -0.068 4.271 4.340 -0.002 0.000 0.209 69 L C 2.029 178.906 176.870 0.011 0.000 1.094 69 L CA 1.182 56.045 54.840 0.039 0.000 0.763 69 L CB -0.400 41.670 42.059 0.019 0.000 0.908 69 L HN 0.515 nan 8.230 nan 0.000 0.437 70 E N -0.214 119.979 120.200 -0.012 0.000 2.077 70 E HA -0.166 4.183 4.350 -0.002 0.000 0.193 70 E C 2.341 178.874 176.600 -0.112 0.000 0.989 70 E CA 1.448 57.824 56.400 -0.041 0.000 0.800 70 E CB 0.007 29.687 29.700 -0.032 0.000 0.746 70 E HN 0.371 nan 8.360 nan 0.000 0.452 71 S N 0.770 116.380 115.700 -0.151 0.000 2.368 71 S HA -0.153 4.316 4.470 -0.002 0.000 0.224 71 S C 2.255 176.391 174.600 -0.772 0.000 1.029 71 S CA 1.341 59.314 58.200 -0.378 0.000 0.988 71 S CB -0.212 62.850 63.200 -0.230 0.000 0.838 71 S HN 0.350 nan 8.310 nan 0.000 0.462 72 S N 2.533 117.927 115.700 -0.509 0.000 2.382 72 S HA -0.004 4.465 4.470 -0.002 0.000 0.228 72 S C 2.068 176.515 174.600 -0.256 0.000 1.027 72 S CA 0.900 58.869 58.200 -0.386 0.000 0.991 72 S CB -0.667 62.612 63.200 0.131 0.000 0.823 72 S HN 0.505 nan 8.310 nan 0.000 0.469 73 A N 1.594 124.371 122.820 -0.072 0.000 1.902 73 A HA -0.021 4.298 4.320 -0.002 0.000 0.217 73 A C 2.438 179.930 177.584 -0.153 0.000 1.181 73 A CA 1.863 53.892 52.037 -0.014 0.000 0.623 73 A CB -1.388 17.660 19.000 0.079 0.000 0.818 73 A HN 0.563 nan 8.150 nan 0.000 0.443 74 S N -0.525 115.052 115.700 -0.205 0.000 2.382 74 S HA -0.051 4.418 4.470 -0.002 0.000 0.228 74 S C 2.139 176.584 174.600 -0.259 0.000 1.027 74 S CA 1.523 59.598 58.200 -0.209 0.000 0.991 74 S CB -0.441 62.634 63.200 -0.207 0.000 0.823 74 S HN 0.792 nan 8.310 nan 0.000 0.469 75 A N 0.654 123.239 122.820 -0.392 0.000 1.898 75 A HA 0.001 4.320 4.320 -0.002 0.000 0.216 75 A C 2.306 179.731 177.584 -0.265 0.000 1.181 75 A CA 1.694 53.532 52.037 -0.332 0.000 0.620 75 A CB -0.966 17.795 19.000 -0.398 0.000 0.819 75 A HN 0.436 nan 8.150 nan 0.000 0.442 76 V N -0.009 119.703 119.914 -0.337 0.000 2.343 76 V HA -0.259 3.860 4.120 -0.002 0.000 0.247 76 V C 2.658 178.629 176.094 -0.204 0.000 1.051 76 V CA 2.358 64.447 62.300 -0.352 0.000 1.036 76 V CB -0.798 30.681 31.823 -0.573 0.000 0.654 76 V HN 0.676 nan 8.190 nan 0.000 0.451 77 R N 0.186 120.590 120.500 -0.160 0.000 2.066 77 R HA -0.152 4.187 4.340 -0.002 0.000 0.232 77 R C 2.024 178.283 176.300 -0.068 0.000 1.131 77 R CA 2.313 58.358 56.100 -0.092 0.000 0.955 77 R CB -0.179 30.076 30.300 -0.074 0.000 0.851 77 R HN 0.618 nan 8.270 nan 0.000 0.432 78 N N -0.763 117.882 118.700 -0.091 0.000 2.402 78 N HA 0.059 4.797 4.740 -0.002 0.000 0.174 78 N C 1.329 176.811 175.510 -0.047 0.000 1.027 78 N CA 0.561 53.573 53.050 -0.063 0.000 0.891 78 N CB 0.320 38.746 38.487 -0.101 0.000 1.016 78 N HN 0.137 nan 8.380 nan 0.000 0.439 79 L N -0.283 120.886 121.223 -0.091 0.000 2.416 79 L HA 0.137 4.476 4.340 -0.002 0.000 0.216 79 L C 0.336 177.220 176.870 0.024 0.000 1.098 79 L CA -0.080 54.723 54.840 -0.062 0.000 0.840 79 L CB -0.218 41.769 42.059 -0.121 0.000 0.981 79 L HN 0.110 nan 8.230 nan 0.000 0.462 80 N N 0.850 119.536 118.700 -0.022 0.000 2.431 80 N HA 0.221 4.959 4.740 -0.002 0.000 0.265 80 N C 0.993 176.544 175.510 0.068 0.000 1.184 80 N CA 1.144 54.195 53.050 0.002 0.000 0.943 80 N CB 0.702 39.161 38.487 -0.047 0.000 1.080 80 N HN 0.292 nan 8.380 nan 0.000 0.477 81 G N 2.458 111.328 108.800 0.117 0.000 2.179 81 G HA2 -0.325 3.633 3.960 -0.002 0.000 0.260 81 G HA3 -0.325 3.633 3.960 -0.002 0.000 0.260 81 G C -0.082 174.955 174.900 0.229 0.000 0.977 81 G CA 0.339 45.541 45.100 0.170 0.000 0.641 81 G HN 0.713 nan 8.290 nan 0.000 0.533 82 Y N 1.766 122.105 120.300 0.066 0.000 2.526 82 Y HA 0.438 4.986 4.550 -0.002 0.000 0.330 82 Y C 0.752 176.651 175.900 -0.002 0.000 1.156 82 Y CA 0.317 58.434 58.100 0.029 0.000 1.419 82 Y CB 0.650 39.106 38.460 -0.007 0.000 1.250 82 Y HN 0.320 nan 8.280 nan 0.000 0.540 83 Q N 6.547 125.973 119.800 -0.623 0.000 2.337 83 Q HA 0.341 4.680 4.340 -0.002 0.000 0.255 83 Q C -1.869 173.684 176.000 -0.746 0.000 0.997 83 Q CA -0.810 54.600 55.803 -0.654 0.000 0.925 83 Q CB 0.570 28.954 28.738 -0.591 0.000 1.212 83 Q HN 0.702 nan 8.270 nan 0.000 0.436 84 L N 5.939 126.917 121.223 -0.409 0.000 2.318 84 L HA 0.514 4.852 4.340 -0.002 0.000 0.277 84 L C 0.455 177.216 176.870 -0.182 0.000 1.008 84 L CA 0.995 55.723 54.840 -0.186 0.000 0.846 84 L CB 0.815 42.901 42.059 0.045 0.000 1.220 84 L HN 0.861 nan 8.230 nan 0.000 0.423 85 G N 3.698 112.397 108.800 -0.167 0.000 2.622 85 G HA2 -0.411 3.548 3.960 -0.002 0.000 0.307 85 G HA3 -0.411 3.548 3.960 -0.002 0.000 0.307 85 G C 0.760 175.534 174.900 -0.210 0.000 1.226 85 G CA 0.725 45.739 45.100 -0.144 0.000 0.997 85 G HN 1.330 nan 8.290 nan 0.000 0.551 86 S N 0.858 116.458 115.700 -0.167 0.000 2.593 86 S HA 0.366 4.835 4.470 -0.002 0.000 0.217 86 S C 0.956 175.400 174.600 -0.261 0.000 0.966 86 S CA 0.721 58.811 58.200 -0.183 0.000 0.914 86 S CB 0.171 63.326 63.200 -0.076 0.000 0.776 86 S HN 0.695 nan 8.310 nan 0.000 0.523 87 R N 0.570 120.892 120.500 -0.297 0.000 2.720 87 R HA 0.544 4.883 4.340 -0.002 0.000 0.272 87 R C -1.446 174.594 176.300 -0.433 0.000 0.991 87 R CA -0.816 55.147 56.100 -0.228 0.000 1.010 87 R CB 0.495 30.731 30.300 -0.106 0.000 1.141 87 R HN 0.276 nan 8.270 nan 0.000 0.494 88 F N 1.824 121.756 119.950 -0.031 0.000 2.402 88 F HA 0.390 4.915 4.527 -0.003 0.000 0.355 88 F C 0.714 176.514 175.800 0.000 0.000 1.123 88 F CA -0.712 57.273 58.000 -0.024 0.000 1.021 88 F CB 0.922 39.910 39.000 -0.021 0.000 1.160 88 F HN 0.055 nan 8.300 nan 0.000 0.451 89 L N 3.784 125.099 121.223 0.153 0.000 2.467 89 L HA 0.274 4.613 4.340 -0.002 0.000 0.270 89 L C -0.040 176.899 176.870 0.115 0.000 1.205 89 L CA -0.254 54.656 54.840 0.116 0.000 0.828 89 L CB 0.507 42.640 42.059 0.123 0.000 1.101 89 L HN 0.564 nan 8.230 nan 0.000 0.479 90 K N 1.384 121.838 120.400 0.088 0.000 2.270 90 K HA 0.552 4.871 4.320 -0.002 0.000 0.255 90 K C -1.342 175.265 176.600 0.012 0.000 0.936 90 K CA -0.521 55.821 56.287 0.092 0.000 0.809 90 K CB 2.070 34.665 32.500 0.158 0.000 1.131 90 K HN 0.511 nan 8.250 nan 0.000 0.427 91 C N 2.077 121.296 119.300 -0.136 0.000 2.551 91 C HA 0.848 5.306 4.460 -0.002 0.000 0.332 91 C C -0.270 174.348 174.990 -0.620 0.000 1.139 91 C CA -0.040 58.721 59.018 -0.428 0.000 1.328 91 C CB 0.393 27.975 27.740 -0.263 0.000 1.903 91 C HN 1.021 nan 8.230 nan 0.000 0.459 92 G N 3.143 111.201 108.800 -1.237 0.000 2.687 92 G HA2 0.600 4.558 3.960 -0.002 0.000 0.291 92 G HA3 0.600 4.558 3.960 -0.002 0.000 0.291 92 G C -1.917 172.616 174.900 -0.611 0.000 1.420 92 G CA -0.474 44.159 45.100 -0.778 0.000 0.796 92 G HN 0.648 nan 8.290 nan 0.000 0.485 93 Y N 0.189 120.470 120.300 -0.033 0.000 2.346 93 Y HA 0.575 5.123 4.550 -0.003 0.000 0.330 93 Y C 1.171 177.222 175.900 0.251 0.000 1.178 93 Y CA 0.506 58.654 58.100 0.080 0.000 1.331 93 Y CB 1.696 40.199 38.460 0.071 0.000 1.253 93 Y HN 0.553 nan 8.280 nan 0.000 0.529 94 S N 0.716 116.669 115.700 0.422 0.000 2.921 94 S HA 0.836 5.305 4.470 -0.002 0.000 0.315 94 S C -0.668 174.071 174.600 0.232 0.000 1.087 94 S CA -0.138 58.291 58.200 0.381 0.000 0.877 94 S CB 0.829 64.337 63.200 0.512 0.000 1.340 94 S HN 0.724 nan 8.310 nan 0.000 0.622 95 S N 0.270 116.048 115.700 0.130 0.000 2.697 95 S HA 0.500 4.969 4.470 -0.002 0.000 0.289 95 S C 0.197 174.799 174.600 0.003 0.000 1.149 95 S CA -0.815 57.421 58.200 0.061 0.000 0.850 95 S CB 0.816 64.035 63.200 0.032 0.000 1.151 95 S HN 0.642 nan 8.310 nan 0.000 0.491 96 N N 1.519 120.219 118.700 0.001 0.000 2.149 96 N HA -0.084 4.655 4.740 -0.002 0.000 0.188 96 N C 1.686 177.158 175.510 -0.063 0.000 1.019 96 N CA 1.675 54.712 53.050 -0.022 0.000 0.857 96 N CB -0.894 37.588 38.487 -0.008 0.000 0.997 96 N HN 0.610 nan 8.380 nan 0.000 0.426 97 S N 1.087 116.749 115.700 -0.065 0.000 2.370 97 S HA -0.117 4.352 4.470 -0.002 0.000 0.226 97 S C 1.250 175.749 174.600 -0.169 0.000 1.033 97 S CA 1.202 59.351 58.200 -0.086 0.000 1.011 97 S CB -0.216 62.950 63.200 -0.057 0.000 0.852 97 S HN 0.335 nan 8.310 nan 0.000 0.457 98 D N 1.153 121.396 120.400 -0.262 0.000 2.097 98 D HA -0.007 4.631 4.640 -0.002 0.000 0.197 98 D C 1.792 177.623 176.300 -0.783 0.000 0.984 98 D CA 0.675 54.311 54.000 -0.607 0.000 0.826 98 D CB -0.338 39.987 40.800 -0.792 0.000 0.973 98 D HN 0.328 nan 8.370 nan 0.000 0.460 99 I N 0.530 120.804 120.570 -0.492 0.000 2.676 99 I HA -0.192 3.976 4.170 -0.002 0.000 0.259 99 I C 1.753 177.794 176.117 -0.125 0.000 1.194 99 I CA 0.879 62.030 61.300 -0.249 0.000 1.473 99 I CB 0.080 38.054 38.000 -0.042 0.000 1.096 99 I HN -0.046 nan 8.210 nan 0.000 0.443 100 S N -0.032 115.596 115.700 -0.120 0.000 2.527 100 S HA 0.318 4.787 4.470 -0.002 0.000 0.222 100 S C 1.068 175.633 174.600 -0.059 0.000 0.985 100 S CA 0.267 58.428 58.200 -0.065 0.000 0.921 100 S CB -0.292 62.879 63.200 -0.049 0.000 0.772 100 S HN 0.717 nan 8.310 nan 0.000 0.529 101 G N 0.000 108.744 108.800 -0.094 0.000 5.446 101 G HA2 0.000 3.959 3.960 -0.002 0.000 0.244 101 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 101 G CA 0.000 45.067 45.100 -0.054 0.000 0.502 101 G HN 0.000 nan 8.290 nan 0.000 0.925