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 2nz4_1_C DATA FIRST_RESID 8 DATA SEQUENCE PNHTIYINNL NEKIKKDELK KSLHAIFSRF GQILDILVSR SLKMRGQAFV DATA SEQUENCE IFKEVSSATN ALRSMQGFPF YDKPMRIQYA KTDSDIIAKM 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 176.873 177.300 -0.711 0.000 1.155 8 P CA 0.000 62.298 63.100 -1.337 0.000 0.800 8 P CB 0.000 31.289 31.700 -0.686 0.000 0.726 9 N N 0.087 118.441 118.700 -0.576 0.000 2.416 9 N HA 0.199 4.939 4.740 -0.000 0.000 0.276 9 N C 0.403 175.903 175.510 -0.017 0.000 1.261 9 N CA -0.475 52.493 53.050 -0.137 0.000 0.790 9 N CB 1.491 40.019 38.487 0.069 0.000 1.554 9 N HN 0.418 nan 8.380 nan 0.000 0.481 10 H N -0.206 118.924 119.070 0.100 0.000 2.423 10 H HA 0.053 4.609 4.556 -0.000 0.000 0.297 10 H C 0.150 175.627 175.328 0.248 0.000 1.075 10 H CA 1.317 57.461 56.048 0.161 0.000 1.342 10 H CB 0.235 30.070 29.762 0.121 0.000 1.395 10 H HN 0.315 nan 8.280 nan 0.000 0.530 11 T N 2.325 117.083 114.554 0.340 0.000 2.837 11 T HA 0.426 4.776 4.350 -0.000 0.000 0.285 11 T C 0.295 175.176 174.700 0.300 0.000 0.984 11 T CA -0.729 61.554 62.100 0.305 0.000 1.049 11 T CB 1.214 70.257 68.868 0.291 0.000 0.947 11 T HN 0.212 nan 8.240 nan 0.000 0.472 12 I N 0.555 121.260 120.570 0.226 0.000 2.359 12 I HA 0.533 4.703 4.170 -0.000 0.000 0.294 12 I C -0.800 175.323 176.117 0.010 0.000 0.987 12 I CA -1.286 60.077 61.300 0.104 0.000 1.225 12 I CB 0.870 38.867 38.000 -0.004 0.000 1.366 12 I HN 0.522 nan 8.210 nan 0.000 0.466 13 Y N 7.702 127.916 120.300 -0.143 0.000 2.535 13 Y HA 0.570 5.120 4.550 -0.000 0.000 0.349 13 Y C -0.455 175.263 175.900 -0.303 0.000 0.992 13 Y CA -0.857 57.035 58.100 -0.346 0.000 1.248 13 Y CB 0.370 38.669 38.460 -0.269 0.000 1.124 13 Y HN 0.509 nan 8.280 nan 0.000 0.520 14 I N 7.634 127.739 120.570 -0.775 0.000 2.365 14 I HA 0.292 4.462 4.170 -0.000 0.000 0.291 14 I C -0.181 175.411 176.117 -0.875 0.000 1.004 14 I CA -0.278 60.642 61.300 -0.633 0.000 1.311 14 I CB 1.027 38.788 38.000 -0.398 0.000 1.401 14 I HN 0.787 nan 8.210 nan 0.000 0.491 15 N N 3.268 121.610 118.700 -0.598 0.000 3.387 15 N HA 0.323 5.063 4.740 -0.000 0.000 0.322 15 N C -0.151 175.279 175.510 -0.135 0.000 1.588 15 N CA -0.873 51.946 53.050 -0.385 0.000 0.778 15 N CB 0.464 38.719 38.487 -0.387 0.000 1.883 15 N HN 0.450 nan 8.380 nan 0.000 0.628 16 N N -0.698 117.966 118.700 -0.059 0.000 2.707 16 N HA -0.157 4.583 4.740 -0.000 0.000 0.253 16 N C -1.469 174.066 175.510 0.042 0.000 0.998 16 N CA 0.434 53.486 53.050 0.002 0.000 0.751 16 N CB -1.152 37.344 38.487 0.015 0.000 0.920 16 N HN 0.498 nan 8.380 nan 0.000 0.539 17 L N -0.078 121.168 121.223 0.038 0.000 2.379 17 L HA 0.324 4.664 4.340 -0.000 0.000 0.269 17 L C 1.123 178.028 176.870 0.058 0.000 1.084 17 L CA -0.949 53.955 54.840 0.107 0.000 0.802 17 L CB 0.600 42.726 42.059 0.111 0.000 1.175 17 L HN 0.210 nan 8.230 nan 0.000 0.448 18 N N 1.360 120.091 118.700 0.052 0.000 2.447 18 N HA -0.044 4.696 4.740 -0.000 0.000 0.263 18 N C 0.461 175.922 175.510 -0.083 0.000 1.226 18 N CA 0.438 53.469 53.050 -0.032 0.000 0.906 18 N CB 0.831 39.269 38.487 -0.081 0.000 1.060 18 N HN 0.573 nan 8.380 nan 0.000 0.468 19 E N 2.354 122.518 120.200 -0.059 0.000 2.385 19 E HA 0.020 4.370 4.350 -0.000 0.000 0.194 19 E C 0.485 177.040 176.600 -0.076 0.000 1.013 19 E CA 0.401 56.768 56.400 -0.054 0.000 0.866 19 E CB 0.372 30.057 29.700 -0.024 0.000 0.832 19 E HN 0.559 nan 8.360 nan 0.000 0.500 20 K N 0.770 121.112 120.400 -0.097 0.000 2.505 20 K HA 0.078 4.398 4.320 -0.000 0.000 0.192 20 K C 0.150 176.662 176.600 -0.147 0.000 1.025 20 K CA 0.223 56.452 56.287 -0.097 0.000 1.086 20 K CB 0.442 32.897 32.500 -0.075 0.000 0.840 20 K HN 0.052 nan 8.250 nan 0.000 0.514 21 I N 2.143 122.580 120.570 -0.222 0.000 2.342 21 I HA 0.100 4.269 4.170 -0.000 0.000 0.291 21 I C 0.431 176.452 176.117 -0.161 0.000 1.010 21 I CA -0.783 60.340 61.300 -0.295 0.000 1.308 21 I CB 0.902 38.540 38.000 -0.603 0.000 1.400 21 I HN -0.141 nan 8.210 nan 0.000 0.488 22 K N 4.758 125.092 120.400 -0.110 0.000 2.440 22 K HA -0.073 4.247 4.320 -0.000 0.000 0.270 22 K C 1.313 177.892 176.600 -0.035 0.000 0.980 22 K CA 0.149 56.403 56.287 -0.054 0.000 0.953 22 K CB 0.616 33.096 32.500 -0.032 0.000 0.925 22 K HN 0.557 nan 8.250 nan 0.000 0.497 23 K N 0.986 121.380 120.400 -0.010 0.000 2.288 23 K HA -0.170 4.150 4.320 -0.000 0.000 0.201 23 K C 0.938 177.554 176.600 0.028 0.000 1.048 23 K CA 1.445 57.739 56.287 0.013 0.000 0.956 23 K CB 0.147 32.659 32.500 0.019 0.000 0.746 23 K HN 0.470 nan 8.250 nan 0.000 0.461 24 D N 1.613 122.026 120.400 0.021 0.000 2.091 24 D HA -0.128 4.512 4.640 -0.000 0.000 0.199 24 D C 1.798 178.129 176.300 0.052 0.000 0.980 24 D CA 0.953 54.972 54.000 0.031 0.000 0.831 24 D CB -0.003 40.809 40.800 0.020 0.000 0.987 24 D HN 0.291 nan 8.370 nan 0.000 0.460 25 E N 0.058 120.284 120.200 0.043 0.000 2.065 25 E HA -0.232 4.118 4.350 -0.000 0.000 0.201 25 E C 2.236 178.920 176.600 0.140 0.000 1.016 25 E CA 0.875 57.319 56.400 0.074 0.000 0.818 25 E CB -0.260 29.449 29.700 0.014 0.000 0.749 25 E HN 0.139 nan 8.360 nan 0.000 0.453 26 L N 1.486 122.766 121.223 0.096 0.000 2.079 26 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 26 L C 2.085 179.105 176.870 0.249 0.000 1.081 26 L CA 1.827 56.779 54.840 0.187 0.000 0.752 26 L CB -0.190 41.924 42.059 0.093 0.000 0.896 26 L HN -0.029 nan 8.230 nan 0.000 0.433 27 K N -0.770 119.725 120.400 0.159 0.000 2.026 27 K HA -0.201 4.119 4.320 -0.000 0.000 0.208 27 K C 2.142 178.848 176.600 0.177 0.000 1.048 27 K CA 1.689 58.060 56.287 0.140 0.000 0.929 27 K CB -0.079 32.469 32.500 0.081 0.000 0.713 27 K HN 0.143 nan 8.250 nan 0.000 0.439 28 K N 0.534 121.032 120.400 0.164 0.000 2.025 28 K HA -0.040 4.279 4.320 -0.000 0.000 0.207 28 K C 2.112 178.865 176.600 0.254 0.000 1.049 28 K CA 1.598 57.989 56.287 0.173 0.000 0.933 28 K CB -0.245 32.328 32.500 0.122 0.000 0.714 28 K HN -0.011 nan 8.250 nan 0.000 0.438 29 S N 0.990 116.884 115.700 0.323 0.000 2.383 29 S HA -0.129 4.341 4.470 -0.000 0.000 0.229 29 S C 1.891 176.778 174.600 0.477 0.000 1.030 29 S CA 1.147 59.615 58.200 0.446 0.000 1.002 29 S CB -0.339 63.241 63.200 0.633 0.000 0.829 29 S HN 0.137 nan 8.310 nan 0.000 0.467 30 L N 0.542 122.018 121.223 0.422 0.000 2.044 30 L HA -0.095 4.245 4.340 -0.000 0.000 0.205 30 L C 2.700 179.730 176.870 0.266 0.000 1.075 30 L CA 1.374 56.364 54.840 0.250 0.000 0.747 30 L CB -0.547 41.609 42.059 0.163 0.000 0.903 30 L HN 0.418 nan 8.230 nan 0.000 0.435 31 H N 0.131 119.290 119.070 0.149 0.000 2.423 31 H HA -0.092 4.464 4.556 -0.000 0.000 0.297 31 H C 2.063 177.453 175.328 0.103 0.000 1.075 31 H CA 1.281 57.395 56.048 0.110 0.000 1.342 31 H CB 0.409 30.208 29.762 0.062 0.000 1.395 31 H HN 0.333 nan 8.280 nan 0.000 0.530 32 A N 0.786 123.727 122.820 0.202 0.000 1.908 32 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 32 A C 2.554 180.130 177.584 -0.013 0.000 1.181 32 A CA 1.553 53.655 52.037 0.108 0.000 0.627 32 A CB -0.521 18.550 19.000 0.118 0.000 0.818 32 A HN 0.435 nan 8.150 nan 0.000 0.445 33 I N -3.195 117.351 120.570 -0.040 0.000 3.265 33 I HA 0.059 4.229 4.170 -0.000 0.000 0.282 33 I C 1.348 177.261 176.117 -0.339 0.000 1.207 33 I CA 0.500 61.653 61.300 -0.246 0.000 1.449 33 I CB 0.107 37.887 38.000 -0.366 0.000 1.121 33 I HN 0.226 nan 8.210 nan 0.000 0.442 34 F N 0.546 120.460 119.950 -0.060 0.000 2.721 34 F HA 0.022 4.549 4.527 -0.000 0.000 0.301 34 F C 2.558 178.441 175.800 0.137 0.000 1.096 34 F CA 0.295 58.412 58.000 0.196 0.000 1.308 34 F CB -0.014 39.095 39.000 0.182 0.000 1.086 34 F HN -0.005 nan 8.300 nan 0.000 0.587 35 S N 0.711 116.390 115.700 -0.035 0.000 2.447 35 S HA -0.228 4.242 4.470 -0.000 0.000 0.233 35 S C 2.063 176.631 174.600 -0.053 0.000 1.006 35 S CA 0.910 59.035 58.200 -0.125 0.000 0.957 35 S CB -0.640 62.405 63.200 -0.258 0.000 0.773 35 S HN 0.577 nan 8.310 nan 0.000 0.507 36 R N 0.502 120.863 120.500 -0.230 0.000 2.115 36 R HA 0.038 4.378 4.340 -0.000 0.000 0.230 36 R C 1.354 177.467 176.300 -0.313 0.000 1.111 36 R CA 1.378 57.265 56.100 -0.356 0.000 0.976 36 R CB -0.847 29.095 30.300 -0.597 0.000 0.870 36 R HN 0.422 nan 8.270 nan 0.000 0.445 37 F N 0.679 120.647 119.950 0.029 0.000 2.502 37 F HA 0.312 4.839 4.527 -0.000 0.000 0.298 37 F C 1.442 177.227 175.800 -0.024 0.000 1.111 37 F CA 1.030 58.998 58.000 -0.052 0.000 1.445 37 F CB 0.138 39.030 39.000 -0.179 0.000 1.081 37 F HN 0.424 nan 8.300 nan 0.000 0.558 38 G N -0.821 108.159 108.800 0.301 0.000 2.343 38 G HA2 0.086 4.046 3.960 -0.000 0.000 0.289 38 G HA3 0.086 4.046 3.960 -0.000 0.000 0.289 38 G C -1.620 173.491 174.900 0.352 0.000 1.295 38 G CA -1.101 44.169 45.100 0.283 0.000 0.869 38 G HN -0.043 nan 8.290 nan 0.000 0.522 39 Q N -0.062 119.907 119.800 0.281 0.000 2.297 39 Q HA 0.466 4.806 4.340 -0.000 0.000 0.267 39 Q C -0.164 175.940 176.000 0.173 0.000 1.006 39 Q CA -0.140 55.782 55.803 0.198 0.000 0.896 39 Q CB 0.375 29.201 28.738 0.146 0.000 1.186 39 Q HN 0.400 nan 8.270 nan 0.000 0.392 40 I N 6.178 126.765 120.570 0.028 0.000 2.325 40 I HA -0.020 4.150 4.170 -0.000 0.000 0.291 40 I C 0.904 177.013 176.117 -0.013 0.000 1.019 40 I CA -0.242 60.965 61.300 -0.157 0.000 1.302 40 I CB 0.999 38.883 38.000 -0.193 0.000 1.401 40 I HN 0.786 nan 8.210 nan 0.000 0.485 41 L N 4.416 125.616 121.223 -0.039 0.000 2.068 41 L HA 0.078 4.418 4.340 -0.000 0.000 0.204 41 L C 0.271 177.134 176.870 -0.010 0.000 1.076 41 L CA 1.173 56.011 54.840 -0.003 0.000 0.753 41 L CB -0.156 41.903 42.059 0.001 0.000 0.910 41 L HN 0.636 nan 8.230 nan 0.000 0.439 42 D N -2.058 118.323 120.400 -0.031 0.000 2.685 42 D HA 0.395 5.035 4.640 -0.000 0.000 0.236 42 D C -1.340 174.947 176.300 -0.021 0.000 1.233 42 D CA -0.443 53.548 54.000 -0.015 0.000 0.760 42 D CB 1.734 42.527 40.800 -0.012 0.000 1.410 42 D HN -0.123 nan 8.370 nan 0.000 0.439 43 I N 2.749 123.322 120.570 0.006 0.000 2.354 43 I HA 0.347 4.517 4.170 -0.000 0.000 0.286 43 I C -0.484 175.665 176.117 0.053 0.000 1.007 43 I CA -0.674 60.638 61.300 0.020 0.000 1.167 43 I CB 1.072 39.090 38.000 0.031 0.000 1.320 43 I HN 0.189 nan 8.210 nan 0.000 0.458 44 L N 7.171 128.455 121.223 0.102 0.000 2.289 44 L HA 0.654 4.994 4.340 -0.000 0.000 0.285 44 L C -0.562 176.419 176.870 0.186 0.000 1.049 44 L CA -0.747 54.161 54.840 0.113 0.000 0.804 44 L CB 1.817 43.913 42.059 0.061 0.000 1.195 44 L HN 0.287 nan 8.230 nan 0.000 0.428 45 V N 2.058 122.049 119.914 0.128 0.000 2.711 45 V HA 0.379 4.499 4.120 -0.000 0.000 0.304 45 V C -0.605 175.545 176.094 0.093 0.000 1.097 45 V CA -0.321 62.054 62.300 0.125 0.000 0.906 45 V CB 2.311 34.187 31.823 0.088 0.000 1.015 45 V HN 0.814 nan 8.190 nan 0.000 0.427 46 S N 4.130 119.893 115.700 0.105 0.000 2.600 46 S HA 0.642 5.112 4.470 -0.000 0.000 0.300 46 S C 0.266 174.902 174.600 0.060 0.000 1.087 46 S CA -0.734 57.510 58.200 0.073 0.000 0.965 46 S CB 1.811 65.058 63.200 0.078 0.000 1.089 46 S HN 0.707 nan 8.310 nan 0.000 0.496 47 R N 1.321 121.844 120.500 0.039 0.000 2.546 47 R HA 0.205 4.545 4.340 -0.000 0.000 0.320 47 R C 0.470 176.787 176.300 0.027 0.000 1.021 47 R CA -0.144 55.972 56.100 0.028 0.000 1.088 47 R CB 0.363 30.671 30.300 0.013 0.000 1.278 47 R HN 0.692 nan 8.270 nan 0.000 0.557 48 S N 0.233 115.954 115.700 0.036 0.000 2.589 48 S HA -0.001 4.469 4.470 -0.000 0.000 0.265 48 S C 1.285 175.906 174.600 0.036 0.000 1.342 48 S CA -0.669 57.550 58.200 0.032 0.000 1.005 48 S CB 1.002 64.222 63.200 0.035 0.000 0.909 48 S HN 0.159 nan 8.310 nan 0.000 0.555 49 L N 1.248 122.489 121.223 0.030 0.000 2.013 49 L HA -0.122 4.218 4.340 -0.000 0.000 0.212 49 L C 2.368 179.263 176.870 0.041 0.000 1.073 49 L CA 1.908 56.766 54.840 0.030 0.000 0.753 49 L CB -0.836 41.237 42.059 0.024 0.000 0.890 49 L HN 0.715 nan 8.230 nan 0.000 0.432 50 K N -1.073 119.355 120.400 0.047 0.000 2.057 50 K HA -0.054 4.266 4.320 -0.000 0.000 0.206 50 K C 1.497 178.150 176.600 0.089 0.000 1.050 50 K CA 1.259 57.583 56.287 0.061 0.000 0.935 50 K CB -0.255 32.279 32.500 0.057 0.000 0.715 50 K HN 0.372 nan 8.250 nan 0.000 0.439 51 M N 1.290 120.948 119.600 0.095 0.000 2.405 51 M HA 0.091 4.571 4.480 -0.000 0.000 0.292 51 M C 0.236 176.599 176.300 0.105 0.000 1.111 51 M CA -0.073 55.309 55.300 0.136 0.000 0.979 51 M CB -0.094 32.602 32.600 0.160 0.000 1.426 51 M HN 0.045 nan 8.290 nan 0.000 0.509 52 R N -0.187 120.354 120.500 0.069 0.000 2.615 52 R HA 0.516 4.856 4.340 -0.000 0.000 0.270 52 R C 0.838 177.158 176.300 0.034 0.000 1.081 52 R CA 0.573 56.699 56.100 0.044 0.000 1.154 52 R CB -0.087 30.229 30.300 0.027 0.000 1.063 52 R HN 0.302 nan 8.270 nan 0.000 0.519 53 G N 0.582 109.390 108.800 0.015 0.000 2.225 53 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.267 53 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.267 53 G C -0.431 174.446 174.900 -0.037 0.000 1.024 53 G CA 0.649 45.750 45.100 0.000 0.000 0.784 53 G HN 0.662 nan 8.290 nan 0.000 0.507 54 Q N -1.405 118.369 119.800 -0.044 0.000 2.377 54 Q HA 0.747 5.087 4.340 -0.000 0.000 0.279 54 Q C -0.412 175.506 176.000 -0.137 0.000 1.049 54 Q CA -0.154 55.551 55.803 -0.163 0.000 0.825 54 Q CB 2.411 31.116 28.738 -0.055 0.000 1.401 54 Q HN 1.130 nan 8.270 nan 0.000 0.404 55 A N 1.458 124.078 122.820 -0.333 0.000 2.572 55 A HA 0.845 5.165 4.320 -0.000 0.000 0.295 55 A C -1.909 175.439 177.584 -0.392 0.000 1.072 55 A CA -0.528 51.395 52.037 -0.192 0.000 0.691 55 A CB 1.081 20.019 19.000 -0.103 0.000 1.291 55 A HN 0.541 nan 8.150 nan 0.000 0.404 56 F N 1.228 121.158 119.950 -0.034 0.000 2.445 56 F HA 0.499 5.026 4.527 -0.000 0.000 0.348 56 F C -0.048 175.701 175.800 -0.086 0.000 1.125 56 F CA -0.645 57.349 58.000 -0.009 0.000 0.983 56 F CB 2.176 41.208 39.000 0.054 0.000 1.198 56 F HN 0.259 nan 8.300 nan 0.000 0.436 57 V N 5.330 125.224 119.914 -0.033 0.000 2.350 57 V HA 0.342 4.462 4.120 -0.000 0.000 0.276 57 V C 0.207 176.235 176.094 -0.110 0.000 1.028 57 V CA -0.632 61.553 62.300 -0.192 0.000 0.860 57 V CB 1.231 32.778 31.823 -0.460 0.000 0.990 57 V HN 0.525 nan 8.190 nan 0.000 0.453 58 I N 5.874 126.377 120.570 -0.112 0.000 2.287 58 I HA 0.356 4.526 4.170 -0.000 0.000 0.290 58 I C -0.272 175.797 176.117 -0.082 0.000 1.069 58 I CA -0.005 61.294 61.300 -0.002 0.000 1.237 58 I CB 0.280 38.296 38.000 0.026 0.000 1.418 58 I HN 0.388 nan 8.210 nan 0.000 0.481 59 F N 5.053 125.076 119.950 0.121 0.000 2.380 59 F HA 0.226 4.753 4.527 -0.000 0.000 0.325 59 F C 1.662 177.558 175.800 0.159 0.000 1.136 59 F CA -0.233 57.844 58.000 0.130 0.000 1.171 59 F CB 0.854 39.931 39.000 0.128 0.000 1.230 59 F HN 0.411 nan 8.300 nan 0.000 0.554 60 K N 0.094 120.691 120.400 0.330 0.000 2.097 60 K HA -0.058 4.261 4.320 -0.000 0.000 0.205 60 K C -0.138 176.657 176.600 0.324 0.000 1.050 60 K CA 1.216 57.642 56.287 0.232 0.000 0.938 60 K CB 0.227 32.825 32.500 0.165 0.000 0.718 60 K HN 0.489 nan 8.250 nan 0.000 0.442 61 E N -0.011 120.382 120.200 0.322 0.000 2.256 61 E HA 0.083 4.433 4.350 -0.000 0.000 0.267 61 E C 0.849 177.514 176.600 0.109 0.000 0.892 61 E CA -0.351 56.184 56.400 0.226 0.000 0.775 61 E CB 2.112 31.884 29.700 0.120 0.000 1.207 61 E HN -0.197 nan 8.360 nan 0.000 0.420 62 V N 1.369 121.217 119.914 -0.110 0.000 2.358 62 V HA -0.256 3.864 4.120 -0.000 0.000 0.246 62 V C 2.349 178.376 176.094 -0.111 0.000 1.047 62 V CA 2.315 64.494 62.300 -0.202 0.000 1.035 62 V CB -0.854 30.759 31.823 -0.349 0.000 0.658 62 V HN 0.791 nan 8.190 nan 0.000 0.452 63 S N 0.703 116.352 115.700 -0.084 0.000 2.389 63 S HA -0.322 4.148 4.470 -0.000 0.000 0.231 63 S C 2.002 176.536 174.600 -0.109 0.000 1.052 63 S CA 2.192 60.352 58.200 -0.067 0.000 1.053 63 S CB -0.902 62.278 63.200 -0.034 0.000 0.886 63 S HN 0.557 nan 8.310 nan 0.000 0.456 64 S N 2.650 118.259 115.700 -0.152 0.000 2.355 64 S HA 0.119 4.588 4.470 -0.000 0.000 0.222 64 S C 2.444 176.617 174.600 -0.712 0.000 1.031 64 S CA 1.011 58.997 58.200 -0.356 0.000 0.993 64 S CB -1.043 61.961 63.200 -0.327 0.000 0.859 64 S HN 0.841 nan 8.310 nan 0.000 0.453 65 A N 1.498 123.977 122.820 -0.569 0.000 1.908 65 A HA -0.154 4.166 4.320 -0.000 0.000 0.218 65 A C 2.345 179.817 177.584 -0.187 0.000 1.181 65 A CA 2.208 54.037 52.037 -0.347 0.000 0.627 65 A CB -1.453 17.600 19.000 0.088 0.000 0.818 65 A HN 0.481 nan 8.150 nan 0.000 0.445 66 T N 0.593 115.119 114.554 -0.047 0.000 2.708 66 T HA -0.135 4.215 4.350 -0.000 0.000 0.266 66 T C 1.866 176.483 174.700 -0.140 0.000 1.037 66 T CA 1.551 63.675 62.100 0.041 0.000 1.146 66 T CB -0.427 68.487 68.868 0.077 0.000 0.865 66 T HN 0.523 nan 8.240 nan 0.000 0.435 67 N N 1.517 120.099 118.700 -0.197 0.000 2.084 67 N HA 0.006 4.746 4.740 -0.000 0.000 0.190 67 N C 2.131 177.324 175.510 -0.527 0.000 1.030 67 N CA 1.355 54.278 53.050 -0.212 0.000 0.849 67 N CB -0.751 37.701 38.487 -0.059 0.000 1.012 67 N HN 0.414 nan 8.380 nan 0.000 0.423 68 A N 1.594 123.829 122.820 -0.975 0.000 1.883 68 A HA -0.106 4.214 4.320 -0.000 0.000 0.217 68 A C 2.319 179.499 177.584 -0.673 0.000 1.186 68 A CA 1.166 52.236 52.037 -1.612 0.000 0.624 68 A CB -0.965 17.372 19.000 -1.105 0.000 0.822 68 A HN 0.323 nan 8.150 nan 0.000 0.444 69 L N -0.849 120.128 121.223 -0.409 0.000 2.012 69 L HA -0.249 4.090 4.340 -0.000 0.000 0.210 69 L C 2.768 179.489 176.870 -0.248 0.000 1.073 69 L CA 1.956 56.612 54.840 -0.305 0.000 0.748 69 L CB -0.310 41.477 42.059 -0.454 0.000 0.891 69 L HN 0.371 nan 8.230 nan 0.000 0.431 70 R N -0.885 119.474 120.500 -0.234 0.000 2.081 70 R HA -0.126 4.214 4.340 -0.000 0.000 0.235 70 R C 2.275 178.506 176.300 -0.114 0.000 1.131 70 R CA 1.816 57.831 56.100 -0.143 0.000 0.960 70 R CB -0.225 30.015 30.300 -0.100 0.000 0.856 70 R HN 0.388 nan 8.270 nan 0.000 0.436 71 S N -0.395 115.207 115.700 -0.163 0.000 2.439 71 S HA 0.098 4.568 4.470 -0.000 0.000 0.224 71 S C 1.428 176.000 174.600 -0.046 0.000 1.029 71 S CA 0.644 58.810 58.200 -0.056 0.000 0.946 71 S CB 0.347 63.597 63.200 0.085 0.000 0.797 71 S HN 0.166 nan 8.310 nan 0.000 0.504 72 M N 0.971 120.485 119.600 -0.143 0.000 2.383 72 M HA 0.298 4.778 4.480 -0.000 0.000 0.247 72 M C 0.260 176.575 176.300 0.024 0.000 1.117 72 M CA 0.051 55.287 55.300 -0.106 0.000 0.995 72 M CB -0.943 31.454 32.600 -0.337 0.000 1.480 72 M HN 0.128 nan 8.290 nan 0.000 0.485 73 Q N 1.758 121.552 119.800 -0.009 0.000 2.275 73 Q HA 0.265 4.605 4.340 -0.000 0.000 0.293 73 Q C 1.139 177.174 176.000 0.059 0.000 1.129 73 Q CA 1.715 57.523 55.803 0.008 0.000 0.971 73 Q CB -0.324 28.398 28.738 -0.027 0.000 1.098 73 Q HN 0.708 nan 8.270 nan 0.000 0.386 74 G N 3.687 112.534 108.800 0.079 0.000 2.176 74 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.253 74 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.253 74 G C -0.113 174.858 174.900 0.119 0.000 0.979 74 G CA -0.087 45.060 45.100 0.080 0.000 0.641 74 G HN 0.649 nan 8.290 nan 0.000 0.530 75 F N 2.824 122.782 119.950 0.013 0.000 2.578 75 F HA 0.493 5.020 4.527 -0.000 0.000 0.381 75 F C -1.626 174.219 175.800 0.075 0.000 1.069 75 F CA -1.697 56.314 58.000 0.019 0.000 1.231 75 F CB 0.813 39.798 39.000 -0.026 0.000 1.086 75 F HN -0.042 nan 8.300 nan 0.000 0.564 76 P HA 0.028 nan 4.420 nan 0.000 0.264 76 P C -1.296 175.974 177.300 -0.051 0.000 1.229 76 P CA 0.448 63.416 63.100 -0.221 0.000 0.780 76 P CB -0.009 31.509 31.700 -0.303 0.000 0.808 77 F N 5.047 125.008 119.950 0.018 0.000 2.539 77 F HA 0.330 4.856 4.527 -0.000 0.000 0.328 77 F C -0.414 175.470 175.800 0.140 0.000 1.148 77 F CA -1.046 57.019 58.000 0.108 0.000 0.940 77 F CB 0.699 39.864 39.000 0.275 0.000 1.194 77 F HN 0.251 nan 8.300 nan 0.000 0.438 78 Y N 5.575 125.651 120.300 -0.373 0.000 3.225 78 Y HA -0.300 4.250 4.550 -0.000 0.000 0.211 78 Y C 0.829 176.656 175.900 -0.122 0.000 1.223 78 Y CA 1.286 59.211 58.100 -0.293 0.000 1.284 78 Y CB -1.591 36.627 38.460 -0.403 0.000 1.367 78 Y HN 0.755 nan 8.280 nan 0.000 0.566 79 D N -2.520 117.891 120.400 0.018 0.000 3.077 79 D HA -0.208 4.432 4.640 -0.000 0.000 0.212 79 D C -0.067 176.251 176.300 0.031 0.000 1.125 79 D CA 1.418 55.426 54.000 0.014 0.000 0.970 79 D CB -0.893 39.917 40.800 0.017 0.000 1.110 79 D HN 0.591 nan 8.370 nan 0.000 0.419 80 K N 0.458 120.900 120.400 0.069 0.000 2.482 80 K HA 0.405 4.725 4.320 -0.000 0.000 0.251 80 K C -2.788 173.878 176.600 0.109 0.000 0.936 80 K CA -1.602 54.730 56.287 0.075 0.000 0.791 80 K CB 3.032 35.580 32.500 0.081 0.000 1.213 80 K HN -0.217 nan 8.250 nan 0.000 0.428 81 P HA 0.075 nan 4.420 nan 0.000 0.276 81 P C -0.520 176.844 177.300 0.105 0.000 1.253 81 P CA -0.045 63.104 63.100 0.081 0.000 0.766 81 P CB 0.508 32.230 31.700 0.037 0.000 0.845 82 M N 3.249 122.944 119.600 0.158 0.000 2.252 82 M HA 0.092 4.572 4.480 -0.000 0.000 0.348 82 M C 0.863 177.194 176.300 0.052 0.000 1.334 82 M CA 0.612 55.987 55.300 0.126 0.000 1.071 82 M CB 0.039 32.740 32.600 0.167 0.000 1.763 82 M HN 0.169 nan 8.290 nan 0.000 0.452 83 R N 3.524 124.021 120.500 -0.005 0.000 2.215 83 R HA 0.525 4.865 4.340 -0.000 0.000 0.336 83 R C -1.139 175.105 176.300 -0.095 0.000 0.996 83 R CA 0.057 56.136 56.100 -0.036 0.000 0.847 83 R CB 0.377 30.657 30.300 -0.033 0.000 1.127 83 R HN 0.603 nan 8.270 nan 0.000 0.465 84 I N 4.000 124.523 120.570 -0.078 0.000 2.362 84 I HA 0.318 4.488 4.170 -0.000 0.000 0.289 84 I C 0.010 176.053 176.117 -0.123 0.000 0.994 84 I CA -0.711 60.516 61.300 -0.123 0.000 1.158 84 I CB 1.726 39.661 38.000 -0.107 0.000 1.315 84 I HN 0.459 nan 8.210 nan 0.000 0.451 85 Q N 4.039 123.791 119.800 -0.081 0.000 2.495 85 Q HA 0.518 4.858 4.340 -0.000 0.000 0.283 85 Q C -1.491 174.454 176.000 -0.092 0.000 1.097 85 Q CA -1.017 54.742 55.803 -0.073 0.000 0.836 85 Q CB 1.845 30.634 28.738 0.085 0.000 1.426 85 Q HN 0.347 nan 8.270 nan 0.000 0.459 86 Y N 0.653 120.986 120.300 0.055 0.000 2.346 86 Y HA 0.335 4.885 4.550 -0.000 0.000 0.330 86 Y C 0.504 176.457 175.900 0.089 0.000 1.178 86 Y CA -0.463 57.672 58.100 0.058 0.000 1.331 86 Y CB 0.598 39.075 38.460 0.027 0.000 1.253 86 Y HN 0.648 nan 8.280 nan 0.000 0.529 87 A N 2.677 125.677 122.820 0.301 0.000 2.531 87 A HA 0.386 4.706 4.320 -0.000 0.000 0.236 87 A C 1.511 179.188 177.584 0.156 0.000 1.062 87 A CA 0.133 52.314 52.037 0.241 0.000 0.760 87 A CB -0.071 19.119 19.000 0.316 0.000 0.995 87 A HN 0.987 nan 8.150 nan 0.000 0.501 88 K N 1.259 121.709 120.400 0.083 0.000 2.026 88 K HA 0.066 4.386 4.320 -0.000 0.000 0.208 88 K C 1.128 177.756 176.600 0.047 0.000 1.048 88 K CA 2.277 58.589 56.287 0.042 0.000 0.929 88 K CB -1.022 31.475 32.500 -0.005 0.000 0.713 88 K HN 1.592 nan 8.250 nan 0.000 0.439 89 T N -2.531 112.057 114.554 0.056 0.000 2.864 89 T HA 0.473 4.823 4.350 -0.000 0.000 0.289 89 T C -1.251 173.489 174.700 0.067 0.000 1.082 89 T CA -0.762 61.365 62.100 0.046 0.000 1.009 89 T CB 1.511 70.391 68.868 0.020 0.000 1.234 89 T HN 0.168 nan 8.240 nan 0.000 0.526 90 D N 1.868 122.302 120.400 0.057 0.000 2.414 90 D HA 0.270 4.910 4.640 -0.000 0.000 0.242 90 D C 0.200 176.517 176.300 0.029 0.000 1.129 90 D CA 0.209 54.250 54.000 0.068 0.000 0.885 90 D CB 0.853 41.687 40.800 0.056 0.000 1.198 90 D HN 0.558 nan 8.370 nan 0.000 0.437 91 S N 1.227 116.945 115.700 0.030 0.000 2.549 91 S HA -0.022 4.448 4.470 -0.000 0.000 0.283 91 S C 1.039 175.617 174.600 -0.036 0.000 1.320 91 S CA -0.647 57.536 58.200 -0.029 0.000 1.058 91 S CB 0.700 63.887 63.200 -0.021 0.000 0.882 91 S HN 0.450 nan 8.310 nan 0.000 0.498 92 D N 2.142 122.510 120.400 -0.054 0.000 2.309 92 D HA -0.146 4.494 4.640 -0.000 0.000 0.212 92 D C 1.168 177.442 176.300 -0.044 0.000 0.968 92 D CA 0.531 54.504 54.000 -0.045 0.000 0.882 92 D CB -0.228 40.544 40.800 -0.046 0.000 0.918 92 D HN 0.584 nan 8.370 nan 0.000 0.503 93 I N -0.346 120.196 120.570 -0.048 0.000 2.676 93 I HA -0.144 4.026 4.170 -0.000 0.000 0.259 93 I C 1.412 177.493 176.117 -0.060 0.000 1.194 93 I CA 0.639 61.911 61.300 -0.047 0.000 1.473 93 I CB 0.140 38.115 38.000 -0.041 0.000 1.096 93 I HN -0.013 nan 8.210 nan 0.000 0.443 94 I N 0.624 121.150 120.570 -0.073 0.000 2.585 94 I HA -0.057 4.113 4.170 -0.000 0.000 0.254 94 I C 2.664 178.720 176.117 -0.102 0.000 1.129 94 I CA 1.254 62.474 61.300 -0.132 0.000 1.455 94 I CB -1.458 36.437 38.000 -0.175 0.000 1.111 94 I HN 0.199 nan 8.210 nan 0.000 0.433 95 A N 1.265 124.051 122.820 -0.057 0.000 2.015 95 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 95 A C 2.603 180.166 177.584 -0.034 0.000 1.163 95 A CA 2.081 54.096 52.037 -0.036 0.000 0.646 95 A CB -0.702 18.285 19.000 -0.022 0.000 0.806 95 A HN 0.400 nan 8.150 nan 0.000 0.448 96 K N 0.619 120.997 120.400 -0.037 0.000 2.002 96 K HA 0.035 4.355 4.320 -0.000 0.000 0.209 96 K C 1.475 178.057 176.600 -0.029 0.000 1.048 96 K CA 1.556 57.825 56.287 -0.030 0.000 0.930 96 K CB -1.286 31.196 32.500 -0.030 0.000 0.714 96 K HN 0.885 nan 8.250 nan 0.000 0.438 97 M N 0.000 119.578 119.600 -0.037 0.000 2.572 97 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 97 M CA 0.000 55.280 55.300 -0.033 0.000 0.988 97 M CB 0.000 32.575 32.600 -0.042 0.000 1.302 97 M HN 0.000 nan 8.290 nan 0.000 0.411