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 3pyn_1_S DATA FIRST_RESID 4 DATA SEQUENCE SLKKGVFVDD HLLEKVLELN AKGEKRLIKT WSRRSTIVPE MVGHTIAVYN DATA SEQUENCE GKQHVPVYIT ENMVGHKLGE FAPTRTYR 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 4 S HA 0.000 nan 4.470 nan 0.000 0.000 4 S C 0.000 174.652 174.600 0.086 0.000 0.000 4 S CA 0.000 58.203 58.200 0.004 0.000 0.000 4 S CB 0.000 63.214 63.200 0.024 0.000 0.000 5 L N 3.292 124.540 121.223 0.041 0.000 3.671 5 L HA -0.142 4.198 4.340 -0.000 0.000 0.609 5 L C 1.366 178.324 176.870 0.146 0.000 1.251 5 L CA 0.976 55.889 54.840 0.121 0.000 0.934 5 L CB -0.819 41.405 42.059 0.274 0.000 1.496 5 L HN 0.617 nan 8.230 nan 0.000 0.854 6 K N 0.579 121.027 120.400 0.079 0.000 2.116 6 K HA -0.092 4.228 4.320 -0.000 0.000 0.203 6 K C 0.639 177.267 176.600 0.047 0.000 1.052 6 K CA 0.769 57.090 56.287 0.058 0.000 0.952 6 K CB 0.145 32.667 32.500 0.036 0.000 0.729 6 K HN 0.310 nan 8.250 nan 0.000 0.446 7 K N 1.739 122.166 120.400 0.044 0.000 2.220 7 K HA 0.310 4.630 4.320 -0.000 0.000 0.283 7 K C -0.492 176.136 176.600 0.046 0.000 1.098 7 K CA 0.757 57.065 56.287 0.035 0.000 0.928 7 K CB 0.314 32.830 32.500 0.026 0.000 1.214 7 K HN 0.535 nan 8.250 nan 0.000 0.442 8 G N 1.671 110.494 108.800 0.038 0.000 3.038 8 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.241 8 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.241 8 G C -0.152 174.786 174.900 0.064 0.000 0.968 8 G CA -0.623 44.500 45.100 0.038 0.000 0.949 8 G HN 0.367 nan 8.290 nan 0.000 0.394 9 V N 4.009 123.938 119.914 0.024 0.000 2.539 9 V HA 0.290 4.410 4.120 -0.000 0.000 0.300 9 V C 1.439 177.513 176.094 -0.033 0.000 1.019 9 V CA 0.667 62.956 62.300 -0.019 0.000 1.160 9 V CB -0.746 30.999 31.823 -0.131 0.000 0.901 9 V HN 0.969 nan 8.190 nan 0.000 0.481 10 F N 4.836 124.782 119.950 -0.006 0.000 2.553 10 F HA 0.646 5.173 4.527 -0.000 0.000 0.356 10 F C 0.005 175.801 175.800 -0.007 0.000 1.142 10 F CA -0.566 57.432 58.000 -0.003 0.000 1.322 10 F CB 0.390 39.391 39.000 0.002 0.000 1.126 10 F HN 0.369 nan 8.300 nan 0.000 0.599 11 V N 1.041 121.001 119.914 0.077 0.000 3.097 11 V HA 0.156 4.276 4.120 -0.000 0.000 0.263 11 V C -1.648 174.447 176.094 0.003 0.000 1.857 11 V CA -0.986 61.304 62.300 -0.017 0.000 0.960 11 V CB 1.868 33.620 31.823 -0.119 0.000 1.360 11 V HN 0.943 nan 8.190 nan 0.000 0.456 12 D N 2.207 122.572 120.400 -0.058 0.000 2.283 12 D HA 0.337 4.977 4.640 -0.000 0.000 0.248 12 D C 0.652 176.855 176.300 -0.161 0.000 1.072 12 D CA 0.446 54.378 54.000 -0.113 0.000 0.929 12 D CB 1.523 42.160 40.800 -0.271 0.000 1.182 12 D HN 0.766 nan 8.370 nan 0.000 0.433 13 D N 0.641 120.999 120.400 -0.069 0.000 2.103 13 D HA -0.215 4.425 4.640 -0.000 0.000 0.199 13 D C 1.525 177.799 176.300 -0.044 0.000 0.978 13 D CA 1.199 55.182 54.000 -0.028 0.000 0.829 13 D CB -0.552 40.272 40.800 0.040 0.000 0.981 13 D HN 0.658 nan 8.370 nan 0.000 0.464 14 H N 0.650 119.733 119.070 0.022 0.000 2.489 14 H HA -0.020 4.536 4.556 -0.000 0.000 0.293 14 H C 2.131 177.470 175.328 0.018 0.000 1.066 14 H CA 0.231 56.292 56.048 0.022 0.000 1.305 14 H CB -0.282 29.501 29.762 0.035 0.000 1.386 14 H HN 0.086 nan 8.280 nan 0.000 0.551 15 L N 0.473 121.412 121.223 -0.474 0.000 1.988 15 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 15 L C 2.659 179.447 176.870 -0.137 0.000 1.071 15 L CA 0.974 55.654 54.840 -0.267 0.000 0.744 15 L CB -0.850 41.039 42.059 -0.284 0.000 0.893 15 L HN 0.268 nan 8.230 nan 0.000 0.433 16 L N -0.129 121.020 121.223 -0.123 0.000 2.083 16 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 16 L C 2.579 179.415 176.870 -0.057 0.000 1.083 16 L CA 1.428 56.218 54.840 -0.083 0.000 0.752 16 L CB -0.880 41.139 42.059 -0.066 0.000 0.899 16 L HN 0.348 nan 8.230 nan 0.000 0.433 17 E N -0.069 120.111 120.200 -0.034 0.000 2.031 17 E HA -0.301 4.049 4.350 -0.000 0.000 0.193 17 E C 2.166 178.761 176.600 -0.009 0.000 0.994 17 E CA 1.315 57.711 56.400 -0.006 0.000 0.800 17 E CB 0.051 29.767 29.700 0.027 0.000 0.752 17 E HN 0.172 nan 8.360 nan 0.000 0.447 18 K N 0.264 120.664 120.400 0.000 0.000 2.148 18 K HA -0.061 4.259 4.320 -0.000 0.000 0.204 18 K C 1.794 178.359 176.600 -0.058 0.000 1.050 18 K CA 0.926 57.210 56.287 -0.005 0.000 0.942 18 K CB -0.307 32.212 32.500 0.032 0.000 0.724 18 K HN 0.145 nan 8.250 nan 0.000 0.446 19 V N 0.267 120.124 119.914 -0.095 0.000 3.235 19 V HA 0.046 4.166 4.120 -0.000 0.000 0.259 19 V C 1.700 177.715 176.094 -0.132 0.000 1.133 19 V CA 0.681 62.876 62.300 -0.176 0.000 1.128 19 V CB -0.125 31.571 31.823 -0.212 0.000 0.757 19 V HN 0.302 nan 8.190 nan 0.000 0.469 20 L N 0.446 121.625 121.223 -0.074 0.000 2.109 20 L HA -0.102 4.238 4.340 -0.000 0.000 0.207 20 L C 2.582 179.435 176.870 -0.029 0.000 1.086 20 L CA 1.932 56.745 54.840 -0.044 0.000 0.760 20 L CB -0.423 41.619 42.059 -0.029 0.000 0.910 20 L HN 0.547 nan 8.230 nan 0.000 0.437 21 E N -0.210 119.974 120.200 -0.027 0.000 2.274 21 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 21 E C 2.098 178.692 176.600 -0.010 0.000 0.996 21 E CA 0.580 56.972 56.400 -0.012 0.000 0.840 21 E CB -0.046 29.650 29.700 -0.007 0.000 0.772 21 E HN 0.347 nan 8.360 nan 0.000 0.491 22 L N 1.049 122.252 121.223 -0.032 0.000 2.156 22 L HA -0.019 4.321 4.340 -0.000 0.000 0.208 22 L C 1.111 178.009 176.870 0.047 0.000 1.095 22 L CA 1.293 56.126 54.840 -0.012 0.000 0.770 22 L CB -0.773 41.212 42.059 -0.123 0.000 0.914 22 L HN 0.223 nan 8.230 nan 0.000 0.439 23 N N -0.140 118.574 118.700 0.023 0.000 2.392 23 N HA 0.041 4.781 4.740 -0.000 0.000 0.177 23 N C 1.729 177.255 175.510 0.028 0.000 1.066 23 N CA 0.762 53.842 53.050 0.049 0.000 0.895 23 N CB 0.065 38.576 38.487 0.041 0.000 0.988 23 N HN 0.146 nan 8.380 nan 0.000 0.457 24 A N 0.085 122.913 122.820 0.015 0.000 2.172 24 A HA 0.009 4.329 4.320 -0.000 0.000 0.216 24 A C 1.741 179.333 177.584 0.014 0.000 1.154 24 A CA 1.261 53.304 52.037 0.011 0.000 0.701 24 A CB -0.075 18.927 19.000 0.005 0.000 0.789 24 A HN 0.232 nan 8.150 nan 0.000 0.465 25 K N -2.980 117.433 120.400 0.021 0.000 2.612 25 K HA 0.251 4.571 4.320 -0.000 0.000 0.199 25 K C 0.471 177.088 176.600 0.028 0.000 1.520 25 K CA 0.663 56.962 56.287 0.021 0.000 1.039 25 K CB 0.222 32.732 32.500 0.017 0.000 1.286 25 K HN 0.843 nan 8.250 nan 0.000 0.622 26 G N 2.780 111.606 108.800 0.043 0.000 2.368 26 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.290 26 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.290 26 G C -0.256 174.679 174.900 0.058 0.000 1.098 26 G CA 0.658 45.792 45.100 0.057 0.000 1.073 26 G HN 0.362 nan 8.290 nan 0.000 0.511 27 E N -0.014 120.227 120.200 0.067 0.000 4.068 27 E HA 0.478 4.828 4.350 -0.000 0.000 0.355 27 E C 1.894 178.543 176.600 0.081 0.000 1.511 27 E CA 0.229 56.664 56.400 0.059 0.000 1.957 27 E CB 0.335 30.062 29.700 0.045 0.000 1.345 27 E HN 0.528 nan 8.360 nan 0.000 0.796 28 K N -0.128 120.316 120.400 0.073 0.000 2.401 28 K HA 0.050 4.370 4.320 -0.000 0.000 0.176 28 K C 0.956 177.645 176.600 0.148 0.000 1.109 28 K CA 0.920 57.257 56.287 0.083 0.000 1.146 28 K CB -0.002 32.534 32.500 0.060 0.000 1.600 28 K HN 0.270 nan 8.250 nan 0.000 0.474 29 R N -0.810 119.770 120.500 0.133 0.000 2.258 29 R HA 0.200 4.540 4.340 -0.000 0.000 0.188 29 R C -0.169 176.181 176.300 0.083 0.000 0.793 29 R CA -0.156 56.054 56.100 0.184 0.000 1.301 29 R CB -1.076 29.343 30.300 0.197 0.000 1.582 29 R HN 0.254 nan 8.270 nan 0.000 0.448 30 L N 2.511 123.768 121.223 0.055 0.000 2.559 30 L HA 0.326 4.666 4.340 -0.000 0.000 0.274 30 L C -0.768 176.103 176.870 0.002 0.000 1.205 30 L CA 0.137 54.991 54.840 0.023 0.000 0.907 30 L CB 0.443 42.512 42.059 0.017 0.000 1.153 30 L HN 0.395 nan 8.230 nan 0.000 0.490 31 I N 4.703 125.262 120.570 -0.018 0.000 2.606 31 I HA 0.176 4.346 4.170 -0.000 0.000 0.275 31 I C -1.115 174.964 176.117 -0.063 0.000 1.220 31 I CA -0.474 60.812 61.300 -0.023 0.000 1.098 31 I CB 1.030 39.020 38.000 -0.015 0.000 1.321 31 I HN 0.459 nan 8.210 nan 0.000 0.468 32 K N 5.138 125.462 120.400 -0.127 0.000 2.315 32 K HA 0.327 4.647 4.320 -0.000 0.000 0.291 32 K C 0.313 176.754 176.600 -0.265 0.000 1.074 32 K CA -0.087 55.998 56.287 -0.337 0.000 0.936 32 K CB 0.641 32.750 32.500 -0.651 0.000 1.049 32 K HN 0.630 nan 8.250 nan 0.000 0.471 33 T N 1.076 115.497 114.554 -0.221 0.000 2.884 33 T HA 0.338 4.688 4.350 -0.000 0.000 0.277 33 T C -0.297 174.313 174.700 -0.150 0.000 0.976 33 T CA -0.510 61.601 62.100 0.018 0.000 0.956 33 T CB 0.525 69.446 68.868 0.088 0.000 1.113 33 T HN 0.700 nan 8.240 nan 0.000 0.554 34 W N 1.100 122.514 121.300 0.190 0.000 1.460 34 W HA 0.222 4.882 4.660 -0.000 0.000 0.226 34 W C 0.201 176.816 176.519 0.161 0.000 0.808 34 W CA -0.373 57.069 57.345 0.161 0.000 1.278 34 W CB -0.111 29.391 29.460 0.069 0.000 0.927 34 W HN 0.736 nan 8.180 nan 0.000 0.442 35 S N 0.177 116.068 115.700 0.318 0.000 2.080 35 S HA 0.239 4.709 4.470 -0.000 0.000 0.162 35 S C 0.861 175.560 174.600 0.165 0.000 1.618 35 S CA -0.683 57.660 58.200 0.238 0.000 1.200 35 S CB 0.121 63.458 63.200 0.228 0.000 1.135 35 S HN 0.336 nan 8.310 nan 0.000 0.455 36 R N 1.183 121.774 120.500 0.151 0.000 2.339 36 R HA 0.013 4.353 4.340 -0.000 0.000 0.199 36 R C 1.238 177.614 176.300 0.126 0.000 1.018 36 R CA 0.429 56.599 56.100 0.116 0.000 1.036 36 R CB -0.529 29.826 30.300 0.092 0.000 0.899 36 R HN 0.551 nan 8.270 nan 0.000 0.473 37 R N 0.804 121.395 120.500 0.153 0.000 2.297 37 R HA 0.083 4.423 4.340 -0.000 0.000 0.197 37 R C 0.569 177.070 176.300 0.334 0.000 0.943 37 R CA 0.475 56.687 56.100 0.187 0.000 1.038 37 R CB -0.082 30.301 30.300 0.138 0.000 0.957 37 R HN 0.218 nan 8.270 nan 0.000 0.484 38 S N -0.509 115.330 115.700 0.231 0.000 2.632 38 S HA 0.396 4.866 4.470 -0.000 0.000 0.271 38 S C -0.037 174.542 174.600 -0.035 0.000 1.260 38 S CA -0.750 57.537 58.200 0.145 0.000 1.010 38 S CB 1.468 64.692 63.200 0.040 0.000 0.965 38 S HN 0.133 nan 8.310 nan 0.000 0.534 39 T N 2.055 116.377 114.554 -0.387 0.000 2.882 39 T HA 0.405 4.755 4.350 -0.000 0.000 0.287 39 T C 0.341 174.927 174.700 -0.190 0.000 0.992 39 T CA -0.504 61.363 62.100 -0.389 0.000 1.076 39 T CB 0.218 68.657 68.868 -0.714 0.000 0.961 39 T HN 0.548 nan 8.240 nan 0.000 0.490 40 I N 2.565 123.083 120.570 -0.086 0.000 2.556 40 I HA 0.097 4.267 4.170 -0.000 0.000 0.284 40 I C 0.319 176.393 176.117 -0.072 0.000 1.114 40 I CA -0.502 60.774 61.300 -0.040 0.000 1.418 40 I CB 0.442 38.464 38.000 0.036 0.000 1.394 40 I HN 0.246 nan 8.210 nan 0.000 0.552 41 V N 8.414 128.287 119.914 -0.068 0.000 2.583 41 V HA 0.068 4.188 4.120 -0.000 0.000 0.287 41 V C -1.290 174.778 176.094 -0.043 0.000 1.051 41 V CA -0.974 61.287 62.300 -0.065 0.000 1.010 41 V CB 0.877 32.661 31.823 -0.065 0.000 0.988 41 V HN 0.661 nan 8.190 nan 0.000 0.478 42 P HA -0.188 nan 4.420 nan 0.000 0.212 42 P C 1.392 178.681 177.300 -0.017 0.000 1.178 42 P CA 1.089 64.172 63.100 -0.029 0.000 0.915 42 P CB 0.228 31.910 31.700 -0.029 0.000 0.788 43 E N -1.252 118.941 120.200 -0.011 0.000 2.516 43 E HA -0.085 4.265 4.350 -0.000 0.000 0.199 43 E C 0.854 177.477 176.600 0.038 0.000 1.069 43 E CA 0.209 56.612 56.400 0.005 0.000 0.876 43 E CB -0.383 29.320 29.700 0.005 0.000 0.843 43 E HN 0.032 nan 8.360 nan 0.000 0.530 44 M N 0.462 120.083 119.600 0.036 0.000 2.633 44 M HA 0.013 4.493 4.480 -0.000 0.000 0.226 44 M C 0.157 176.539 176.300 0.137 0.000 1.137 44 M CA 0.011 55.382 55.300 0.117 0.000 1.020 44 M CB -0.083 32.526 32.600 0.014 0.000 1.675 44 M HN -0.070 nan 8.290 nan 0.000 0.500 45 V N -1.427 118.488 119.914 0.002 0.000 2.763 45 V HA 0.575 4.695 4.120 -0.000 0.000 0.306 45 V C 1.272 177.222 176.094 -0.240 0.000 1.059 45 V CA 0.202 62.437 62.300 -0.108 0.000 1.138 45 V CB -0.109 31.669 31.823 -0.075 0.000 0.940 45 V HN 0.732 nan 8.190 nan 0.000 0.489 46 G N 1.971 110.534 108.800 -0.394 0.000 2.175 46 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.244 46 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.244 46 G C 0.120 174.632 174.900 -0.647 0.000 0.982 46 G CA 0.329 45.165 45.100 -0.441 0.000 0.641 46 G HN 1.121 nan 8.290 nan 0.000 0.527 47 H N -0.054 118.752 119.070 -0.440 0.000 2.559 47 H HA 0.668 5.224 4.556 -0.000 0.000 0.343 47 H C -0.436 174.674 175.328 -0.364 0.000 1.209 47 H CA 0.443 56.321 56.048 -0.283 0.000 1.287 47 H CB 1.607 31.273 29.762 -0.160 0.000 1.650 47 H HN 0.076 nan 8.280 nan 0.000 0.567 48 T N 2.653 117.219 114.554 0.020 0.000 2.991 48 T HA 0.286 4.636 4.350 -0.000 0.000 0.347 48 T C 0.072 174.789 174.700 0.029 0.000 1.122 48 T CA -0.577 61.544 62.100 0.036 0.000 1.062 48 T CB -0.300 68.654 68.868 0.144 0.000 1.043 48 T HN 0.220 nan 8.240 nan 0.000 0.491 49 I N 2.654 123.227 120.570 0.005 0.000 2.337 49 I HA 0.412 4.582 4.170 -0.000 0.000 0.291 49 I C 0.955 177.076 176.117 0.007 0.000 1.046 49 I CA -0.497 60.803 61.300 -0.000 0.000 1.324 49 I CB 0.769 38.767 38.000 -0.002 0.000 1.409 49 I HN 0.624 nan 8.210 nan 0.000 0.494 50 A N 7.129 129.940 122.820 -0.016 0.000 2.981 50 A HA 0.374 4.694 4.320 -0.000 0.000 0.280 50 A C 0.246 177.828 177.584 -0.004 0.000 1.743 50 A CA -0.384 51.650 52.037 -0.006 0.000 1.430 50 A CB -0.895 18.070 19.000 -0.058 0.000 1.085 50 A HN 0.510 nan 8.150 nan 0.000 0.597 51 V N 2.841 122.762 119.914 0.011 0.000 2.521 51 V HA -0.014 4.106 4.120 -0.000 0.000 0.286 51 V C 0.480 176.565 176.094 -0.015 0.000 1.034 51 V CA -0.011 62.287 62.300 -0.004 0.000 1.045 51 V CB -0.313 31.527 31.823 0.027 0.000 0.974 51 V HN 0.691 nan 8.190 nan 0.000 0.480 52 Y N 5.049 125.195 120.300 -0.256 0.000 2.296 52 Y HA 0.223 4.773 4.550 -0.000 0.000 0.343 52 Y C 1.311 177.131 175.900 -0.133 0.000 1.292 52 Y CA 0.076 57.991 58.100 -0.309 0.000 1.490 52 Y CB 0.777 38.922 38.460 -0.524 0.000 1.359 52 Y HN 0.834 nan 8.280 nan 0.000 0.599 53 N N 0.279 118.658 118.700 -0.535 0.000 2.393 53 N HA 0.239 4.979 4.740 -0.000 0.000 0.256 53 N C 0.545 175.848 175.510 -0.345 0.000 1.449 53 N CA 0.215 53.094 53.050 -0.285 0.000 0.887 53 N CB 0.411 38.776 38.487 -0.204 0.000 1.374 53 N HN 0.902 nan 8.380 nan 0.000 0.503 54 G N 1.471 109.986 108.800 -0.476 0.000 2.417 54 G HA2 -0.450 3.510 3.960 -0.000 0.000 0.233 54 G HA3 -0.450 3.510 3.960 -0.000 0.000 0.233 54 G C 0.909 175.578 174.900 -0.385 0.000 1.103 54 G CA 1.067 46.044 45.100 -0.205 0.000 0.647 54 G HN 0.425 nan 8.290 nan 0.000 0.512 55 K N 0.767 120.835 120.400 -0.552 0.000 2.102 55 K HA 0.353 4.673 4.320 -0.000 0.000 0.206 55 K C 1.375 177.694 176.600 -0.468 0.000 1.031 55 K CA 1.855 57.924 56.287 -0.363 0.000 0.962 55 K CB -0.090 32.274 32.500 -0.226 0.000 0.811 55 K HN 0.859 nan 8.250 nan 0.000 0.453 56 Q N -2.072 117.328 119.800 -0.666 0.000 2.832 56 Q HA 0.267 4.607 4.340 -0.000 0.000 0.329 56 Q C -1.171 174.548 176.000 -0.468 0.000 0.816 56 Q CA -0.976 54.549 55.803 -0.462 0.000 0.804 56 Q CB 0.704 29.352 28.738 -0.150 0.000 1.376 56 Q HN 0.063 nan 8.270 nan 0.000 0.503 57 H N 1.123 120.198 119.070 0.008 0.000 2.782 57 H HA 0.331 4.887 4.556 -0.000 0.000 0.285 57 H C -0.132 175.170 175.328 -0.043 0.000 1.093 57 H CA -0.246 55.783 56.048 -0.031 0.000 1.410 57 H CB 1.129 30.868 29.762 -0.038 0.000 1.439 57 H HN 0.480 nan 8.280 nan 0.000 0.469 58 V N 2.517 122.452 119.914 0.034 0.000 2.408 58 V HA 0.202 4.322 4.120 -0.000 0.000 0.267 58 V C -2.182 173.941 176.094 0.049 0.000 1.047 58 V CA -2.114 60.202 62.300 0.027 0.000 0.937 58 V CB 1.028 32.854 31.823 0.006 0.000 0.999 58 V HN 0.485 nan 8.190 nan 0.000 0.472 59 P HA 0.079 nan 4.420 nan 0.000 0.238 59 P C -0.073 177.270 177.300 0.072 0.000 1.729 59 P CA 0.363 63.499 63.100 0.060 0.000 1.055 59 P CB 0.528 32.261 31.700 0.055 0.000 1.980 60 V N 4.320 124.276 119.914 0.070 0.000 2.408 60 V HA 0.153 4.273 4.120 -0.000 0.000 0.267 60 V C 0.024 176.169 176.094 0.084 0.000 1.047 60 V CA -0.625 61.721 62.300 0.077 0.000 0.937 60 V CB -0.185 31.688 31.823 0.082 0.000 0.999 60 V HN 0.182 nan 8.190 nan 0.000 0.472 61 Y N 6.318 126.593 120.300 -0.042 0.000 2.188 61 Y HA 0.499 5.049 4.550 -0.000 0.000 0.360 61 Y C 0.204 176.049 175.900 -0.091 0.000 1.324 61 Y CA 0.158 58.227 58.100 -0.053 0.000 1.726 61 Y CB 1.015 39.438 38.460 -0.062 0.000 1.536 61 Y HN 0.693 nan 8.280 nan 0.000 0.628 62 I N 0.076 120.306 120.570 -0.567 0.000 2.994 62 I HA 0.492 4.662 4.170 -0.000 0.000 0.306 62 I C -0.642 175.306 176.117 -0.282 0.000 1.195 62 I CA -0.025 61.051 61.300 -0.373 0.000 1.001 62 I CB 2.230 40.040 38.000 -0.316 0.000 1.244 62 I HN 0.699 nan 8.210 nan 0.000 0.437 63 T N 1.900 116.361 114.554 -0.154 0.000 2.637 63 T HA 0.292 4.642 4.350 -0.000 0.000 0.303 63 T C 0.371 175.040 174.700 -0.052 0.000 1.288 63 T CA 0.317 62.377 62.100 -0.067 0.000 1.040 63 T CB 0.750 69.615 68.868 -0.005 0.000 1.644 63 T HN 0.716 nan 8.240 nan 0.000 0.480 64 E N 0.913 121.100 120.200 -0.023 0.000 2.051 64 E HA -0.155 4.195 4.350 -0.000 0.000 0.192 64 E C 1.346 177.949 176.600 0.006 0.000 0.991 64 E CA 1.861 58.255 56.400 -0.010 0.000 0.799 64 E CB -0.430 29.268 29.700 -0.003 0.000 0.748 64 E HN 0.526 nan 8.360 nan 0.000 0.449 65 N N 1.436 120.144 118.700 0.013 0.000 2.142 65 N HA -0.075 4.665 4.740 -0.000 0.000 0.186 65 N C 0.880 176.460 175.510 0.118 0.000 1.023 65 N CA 1.557 54.641 53.050 0.055 0.000 0.852 65 N CB -0.330 38.187 38.487 0.049 0.000 0.998 65 N HN 0.405 nan 8.380 nan 0.000 0.424 66 M N -0.224 119.405 119.600 0.049 0.000 2.557 66 M HA 0.322 4.802 4.480 -0.000 0.000 0.328 66 M C -0.536 175.845 176.300 0.136 0.000 1.423 66 M CA 0.038 55.408 55.300 0.118 0.000 1.418 66 M CB 0.683 33.052 32.600 -0.384 0.000 1.381 66 M HN -0.173 nan 8.290 nan 0.000 0.467 67 V N 2.266 122.289 119.914 0.181 0.000 3.474 67 V HA 0.158 4.278 4.120 -0.000 0.000 0.195 67 V C 1.998 178.086 176.094 -0.010 0.000 1.431 67 V CA 1.022 63.357 62.300 0.058 0.000 1.268 67 V CB 0.075 31.899 31.823 0.002 0.000 1.195 67 V HN 0.850 nan 8.190 nan 0.000 0.542 68 G N 0.642 109.368 108.800 -0.123 0.000 2.509 68 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.218 68 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.218 68 G C 0.621 175.357 174.900 -0.274 0.000 1.124 68 G CA 0.530 45.482 45.100 -0.246 0.000 0.776 68 G HN 0.546 nan 8.290 nan 0.000 0.547 69 H N 0.196 119.302 119.070 0.061 0.000 2.509 69 H HA 0.314 4.870 4.556 -0.000 0.000 0.359 69 H C 0.229 175.571 175.328 0.023 0.000 1.253 69 H CA -0.424 55.644 56.048 0.034 0.000 1.373 69 H CB 0.826 30.587 29.762 -0.002 0.000 1.555 69 H HN -0.020 nan 8.280 nan 0.000 0.586 70 K N 0.885 121.363 120.400 0.129 0.000 2.118 70 K HA 0.116 4.436 4.320 -0.000 0.000 0.240 70 K C 1.631 178.285 176.600 0.090 0.000 1.035 70 K CA -0.504 55.840 56.287 0.096 0.000 0.899 70 K CB 0.680 33.248 32.500 0.114 0.000 1.085 70 K HN 0.464 nan 8.250 nan 0.000 0.498 71 L N 0.722 122.004 121.223 0.098 0.000 2.240 71 L HA -0.059 4.280 4.340 -0.000 0.000 0.211 71 L C 2.119 179.039 176.870 0.083 0.000 1.106 71 L CA 1.302 56.216 54.840 0.123 0.000 0.793 71 L CB -0.487 41.629 42.059 0.096 0.000 0.927 71 L HN 0.866 nan 8.230 nan 0.000 0.446 72 G N -0.776 108.045 108.800 0.035 0.000 2.448 72 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.218 72 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.218 72 G C 1.379 176.221 174.900 -0.097 0.000 1.135 72 G CA 0.054 45.152 45.100 -0.003 0.000 0.784 72 G HN 0.233 nan 8.290 nan 0.000 0.543 73 E N 0.362 120.424 120.200 -0.230 0.000 2.130 73 E HA -0.120 4.230 4.350 -0.000 0.000 0.196 73 E C 0.423 176.654 176.600 -0.614 0.000 0.998 73 E CA 0.759 56.840 56.400 -0.532 0.000 0.806 73 E CB -0.228 28.930 29.700 -0.905 0.000 0.738 73 E HN 0.546 nan 8.360 nan 0.000 0.459 74 F N -0.086 119.858 119.950 -0.010 0.000 2.848 74 F HA 0.488 5.015 4.527 -0.000 0.000 0.321 74 F C 0.017 175.810 175.800 -0.012 0.000 1.281 74 F CA -0.539 57.451 58.000 -0.016 0.000 1.209 74 F CB 0.742 39.737 39.000 -0.007 0.000 1.152 74 F HN -0.210 nan 8.300 nan 0.000 0.521 75 A N 1.497 124.357 122.820 0.067 0.000 2.512 75 A HA 0.576 4.896 4.320 -0.000 0.000 0.290 75 A C -3.003 174.573 177.584 -0.013 0.000 1.041 75 A CA -1.177 50.878 52.037 0.031 0.000 0.911 75 A CB 1.019 20.035 19.000 0.027 0.000 1.407 75 A HN 0.013 nan 8.150 nan 0.000 0.398 76 P HA 0.234 nan 4.420 nan 0.000 0.276 76 P C 0.728 177.998 177.300 -0.050 0.000 1.230 76 P CA 0.255 63.334 63.100 -0.036 0.000 0.776 76 P CB 1.155 32.836 31.700 -0.032 0.000 0.888 77 T N 0.098 114.625 114.554 -0.044 0.000 3.001 77 T HA 0.216 4.566 4.350 -0.000 0.000 0.251 77 T C 0.753 175.432 174.700 -0.035 0.000 1.040 77 T CA -0.069 62.004 62.100 -0.046 0.000 0.985 77 T CB 0.299 69.149 68.868 -0.029 0.000 1.011 77 T HN 0.304 nan 8.240 nan 0.000 0.509 78 R N 1.038 121.523 120.500 -0.026 0.000 2.740 78 R HA 0.565 4.905 4.340 -0.000 0.000 0.282 78 R C -0.886 175.417 176.300 0.005 0.000 0.969 78 R CA -0.652 55.443 56.100 -0.007 0.000 0.918 78 R CB 1.619 31.920 30.300 0.001 0.000 1.175 78 R HN 0.064 nan 8.270 nan 0.000 0.464 79 T N 2.445 117.016 114.554 0.029 0.000 2.901 79 T HA 0.041 4.391 4.350 -0.000 0.000 0.301 79 T C -0.547 174.244 174.700 0.152 0.000 1.012 79 T CA 0.357 62.495 62.100 0.063 0.000 1.135 79 T CB -0.005 68.896 68.868 0.055 0.000 0.936 79 T HN 0.642 nan 8.240 nan 0.000 0.539 80 Y N 2.650 122.941 120.300 -0.015 0.000 2.978 80 Y HA -0.238 4.312 4.550 -0.000 0.000 0.142 80 Y C -0.401 175.492 175.900 -0.011 0.000 1.837 80 Y CA 0.219 58.312 58.100 -0.011 0.000 0.947 80 Y CB -0.804 37.650 38.460 -0.010 0.000 1.519 80 Y HN 0.626 nan 8.280 nan 0.000 0.359 81 R N 0.000 120.357 120.500 -0.239 0.000 2.786 81 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 81 R CA 0.000 55.955 56.100 -0.242 0.000 0.921 81 R CB 0.000 30.232 30.300 -0.113 0.000 0.687 81 R HN 0.000 nan 8.270 nan 0.000 0.535