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 3mgo_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.310 176.300 0.017 0.000 1.140 0 M CA 0.000 55.304 55.300 0.007 0.000 0.988 0 M CB 0.000 32.612 32.600 0.021 0.000 1.302 1 I N 0.128 120.699 120.570 0.001 0.000 2.634 1 I HA 0.383 4.554 4.170 0.002 0.000 0.284 1 I C -0.846 175.315 176.117 0.073 0.000 1.124 1 I CA 0.618 61.922 61.300 0.007 0.000 1.417 1 I CB 0.540 38.507 38.000 -0.054 0.000 1.396 1 I HN 0.604 nan 8.210 nan 0.000 0.571 2 Q N 5.666 125.527 119.800 0.102 0.000 2.285 2 Q HA 0.586 4.927 4.340 0.002 0.000 0.269 2 Q C -1.291 174.830 176.000 0.202 0.000 1.030 2 Q CA -0.793 55.123 55.803 0.188 0.000 0.788 2 Q CB 2.465 31.289 28.738 0.144 0.000 1.266 2 Q HN 0.665 nan 8.270 nan 0.000 0.438 3 R N 0.875 121.551 120.500 0.294 0.000 2.534 3 R HA 0.432 4.773 4.340 0.002 0.000 0.301 3 R C -0.409 176.047 176.300 0.260 0.000 0.961 3 R CA -0.703 55.537 56.100 0.234 0.000 0.871 3 R CB 2.107 32.525 30.300 0.195 0.000 1.170 3 R HN 0.433 nan 8.270 nan 0.000 0.446 4 T N 3.757 118.419 114.554 0.180 0.000 2.884 4 T HA 0.243 4.594 4.350 0.002 0.000 0.298 4 T C -2.075 172.673 174.700 0.079 0.000 0.998 4 T CA -1.692 60.488 62.100 0.132 0.000 1.124 4 T CB 0.595 69.531 68.868 0.112 0.000 0.931 4 T HN 0.315 nan 8.240 nan 0.000 0.531 5 P HA 0.225 nan 4.420 nan 0.000 0.271 5 P C -0.746 176.582 177.300 0.047 0.000 1.216 5 P CA -0.260 62.862 63.100 0.037 0.000 0.771 5 P CB 0.498 32.067 31.700 -0.219 0.000 0.864 6 K N 2.987 123.438 120.400 0.084 0.000 2.174 6 K HA 0.514 4.835 4.320 0.002 0.000 0.275 6 K C 0.079 176.717 176.600 0.064 0.000 1.015 6 K CA -0.509 55.819 56.287 0.070 0.000 0.933 6 K CB 0.714 33.261 32.500 0.078 0.000 1.025 6 K HN 0.446 nan 8.250 nan 0.000 0.463 7 I N 2.306 122.923 120.570 0.079 0.000 2.498 7 I HA 0.209 4.380 4.170 0.002 0.000 0.290 7 I C -0.622 175.595 176.117 0.166 0.000 1.032 7 I CA -0.749 60.612 61.300 0.102 0.000 1.073 7 I CB 1.935 39.973 38.000 0.064 0.000 1.251 7 I HN 0.401 nan 8.210 nan 0.000 0.426 8 Q N 5.422 125.381 119.800 0.266 0.000 2.304 8 Q HA 0.558 4.899 4.340 0.002 0.000 0.270 8 Q C -1.373 174.915 176.000 0.480 0.000 1.035 8 Q CA -0.795 55.220 55.803 0.354 0.000 0.781 8 Q CB 3.481 32.427 28.738 0.347 0.000 1.261 8 Q HN 0.415 nan 8.270 nan 0.000 0.444 9 V N 3.647 123.810 119.914 0.415 0.000 2.398 9 V HA 0.629 4.750 4.120 0.002 0.000 0.286 9 V C -0.847 175.570 176.094 0.537 0.000 1.026 9 V CA -0.640 61.861 62.300 0.336 0.000 0.868 9 V CB 0.057 32.038 31.823 0.262 0.000 0.982 9 V HN 0.748 nan 8.190 nan 0.000 0.443 10 Y N 1.505 121.896 120.300 0.151 0.000 2.713 10 Y HA 0.757 5.308 4.550 0.001 0.000 0.335 10 Y C -0.385 175.515 175.900 -0.001 0.000 1.222 10 Y CA -1.331 56.902 58.100 0.221 0.000 1.061 10 Y CB 0.930 39.507 38.460 0.195 0.000 1.314 10 Y HN 0.559 nan 8.280 nan 0.000 0.453 11 S N 0.823 116.675 115.700 0.252 0.000 2.565 11 S HA 0.449 4.920 4.470 0.002 0.000 0.290 11 S C 0.754 175.485 174.600 0.219 0.000 1.150 11 S CA -0.561 57.718 58.200 0.132 0.000 1.058 11 S CB 2.231 65.620 63.200 0.316 0.000 1.032 11 S HN 1.036 nan 8.310 nan 0.000 0.510 12 R N 0.963 121.552 120.500 0.149 0.000 2.083 12 R HA -0.080 4.261 4.340 0.002 0.000 0.237 12 R C 0.188 176.394 176.300 -0.156 0.000 1.137 12 R CA 1.296 57.390 56.100 -0.010 0.000 0.951 12 R CB -0.199 30.066 30.300 -0.059 0.000 0.851 12 R HN 0.800 nan 8.270 nan 0.000 0.434 13 H N -0.412 118.766 119.070 0.179 0.000 2.651 13 H HA 0.329 4.886 4.556 0.002 0.000 0.353 13 H C -2.311 173.120 175.328 0.170 0.000 1.178 13 H CA -2.627 53.506 56.048 0.142 0.000 1.224 13 H CB 1.229 31.056 29.762 0.109 0.000 1.702 13 H HN 0.043 nan 8.280 nan 0.000 0.550 14 P HA -0.031 nan 4.420 nan 0.000 0.264 14 P C -0.566 176.871 177.300 0.228 0.000 1.183 14 P CA 0.091 63.322 63.100 0.218 0.000 0.763 14 P CB 0.261 32.052 31.700 0.151 0.000 0.807 15 A N 3.811 126.797 122.820 0.277 0.000 2.522 15 A HA 0.120 4.441 4.320 0.002 0.000 0.256 15 A C 0.184 177.863 177.584 0.159 0.000 1.086 15 A CA 0.290 52.504 52.037 0.295 0.000 0.763 15 A CB -0.394 18.887 19.000 0.469 0.000 1.024 15 A HN 0.542 nan 8.150 nan 0.000 0.502 16 E N 2.669 122.925 120.200 0.093 0.000 2.255 16 E HA 0.147 4.498 4.350 0.002 0.000 0.256 16 E C -1.083 175.523 176.600 0.009 0.000 0.887 16 E CA -0.985 55.441 56.400 0.044 0.000 0.782 16 E CB 1.123 30.834 29.700 0.019 0.000 1.214 16 E HN 0.710 nan 8.360 nan 0.000 0.417 17 N N 1.432 120.150 118.700 0.029 0.000 2.365 17 N HA 0.025 4.766 4.740 0.002 0.000 0.265 17 N C 1.031 176.532 175.510 -0.015 0.000 1.288 17 N CA 1.383 54.444 53.050 0.017 0.000 0.869 17 N CB 0.919 39.428 38.487 0.038 0.000 1.071 17 N HN 0.936 nan 8.380 nan 0.000 0.480 18 G N 1.406 110.181 108.800 -0.041 0.000 2.175 18 G HA2 -0.270 3.691 3.960 0.002 0.000 0.244 18 G HA3 -0.270 3.691 3.960 0.002 0.000 0.244 18 G C -0.174 174.680 174.900 -0.077 0.000 0.982 18 G CA -0.085 44.985 45.100 -0.049 0.000 0.641 18 G HN 0.545 nan 8.290 nan 0.000 0.527 19 K N 1.519 121.856 120.400 -0.105 0.000 2.244 19 K HA 0.560 4.881 4.320 0.002 0.000 0.260 19 K C 0.665 177.149 176.600 -0.194 0.000 0.951 19 K CA 0.022 56.237 56.287 -0.121 0.000 0.826 19 K CB 1.830 34.276 32.500 -0.090 0.000 1.108 19 K HN 0.439 nan 8.250 nan 0.000 0.433 20 S N 2.618 118.209 115.700 -0.181 0.000 2.558 20 S HA 0.048 4.518 4.470 0.002 0.000 0.287 20 S C 0.186 174.651 174.600 -0.223 0.000 1.321 20 S CA -0.241 57.824 58.200 -0.226 0.000 1.048 20 S CB 0.457 63.561 63.200 -0.160 0.000 0.844 20 S HN 0.759 nan 8.310 nan 0.000 0.512 21 N N -0.250 118.281 118.700 -0.281 0.000 3.378 21 N HA 0.488 5.229 4.740 0.002 0.000 0.294 21 N C -2.247 173.275 175.510 0.020 0.000 1.544 21 N CA -0.739 52.281 53.050 -0.050 0.000 0.872 21 N CB 0.882 39.277 38.487 -0.154 0.000 1.670 21 N HN 0.601 nan 8.380 nan 0.000 0.551 22 F N 1.009 121.152 119.950 0.321 0.000 2.518 22 F HA 0.477 5.005 4.527 0.002 0.000 0.323 22 F C -0.138 175.658 175.800 -0.008 0.000 1.129 22 F CA -0.729 57.407 58.000 0.227 0.000 0.920 22 F CB 1.568 40.633 39.000 0.109 0.000 1.160 22 F HN 0.235 nan 8.300 nan 0.000 0.440 23 L N 5.517 126.566 121.223 -0.290 0.000 2.278 23 L HA 0.445 4.786 4.340 0.002 0.000 0.287 23 L C -0.693 175.945 176.870 -0.386 0.000 1.072 23 L CA -0.061 54.281 54.840 -0.830 0.000 0.819 23 L CB -0.092 41.122 42.059 -1.408 0.000 1.176 23 L HN 0.432 nan 8.230 nan 0.000 0.435 24 N N 3.778 122.182 118.700 -0.492 0.000 2.405 24 N HA 0.378 5.119 4.740 0.002 0.000 0.299 24 N C -1.284 173.981 175.510 -0.408 0.000 1.075 24 N CA -0.314 52.450 53.050 -0.476 0.000 0.884 24 N CB 1.781 39.688 38.487 -0.966 0.000 1.194 24 N HN 0.605 nan 8.380 nan 0.000 0.491 25 c N 3.745 122.300 118.600 -0.075 0.000 2.344 25 c HA 0.419 4.990 4.570 0.002 0.000 0.326 25 c C -1.070 173.200 174.090 0.299 0.000 1.201 25 c CA -0.754 55.627 56.329 0.085 0.000 1.410 25 c CB -1.218 41.326 42.510 0.057 0.000 2.070 25 c HN 0.668 nan 8.230 nan 0.000 0.445 26 Y N 6.575 127.031 120.300 0.260 0.000 2.353 26 Y HA 0.574 5.125 4.550 0.001 0.000 0.340 26 Y C -0.060 176.009 175.900 0.281 0.000 0.972 26 Y CA -0.589 57.707 58.100 0.327 0.000 1.157 26 Y CB 1.286 39.999 38.460 0.422 0.000 1.157 26 Y HN 0.674 nan 8.280 nan 0.000 0.495 27 V N 3.688 123.553 119.914 -0.083 0.000 2.459 27 V HA 0.942 5.062 4.120 0.002 0.000 0.295 27 V C -0.559 175.513 176.094 -0.036 0.000 1.029 27 V CA -0.236 62.035 62.300 -0.047 0.000 0.874 27 V CB 0.879 32.690 31.823 -0.021 0.000 0.985 27 V HN 0.822 nan 8.190 nan 0.000 0.438 28 S N 1.975 117.701 115.700 0.043 0.000 2.638 28 S HA 0.850 5.321 4.470 0.002 0.000 0.274 28 S C 0.616 175.312 174.600 0.159 0.000 1.157 28 S CA -0.089 58.151 58.200 0.065 0.000 0.826 28 S CB 1.220 64.331 63.200 -0.149 0.000 1.139 28 S HN 2.634 nan 8.310 nan 0.000 0.474 29 G N 0.422 109.254 108.800 0.055 0.000 2.179 29 G HA2 -0.192 3.769 3.960 0.002 0.000 0.257 29 G HA3 -0.192 3.769 3.960 0.002 0.000 0.257 29 G C -0.248 174.723 174.900 0.118 0.000 1.010 29 G CA 0.682 45.820 45.100 0.063 0.000 0.736 29 G HN 1.616 nan 8.290 nan 0.000 0.513 30 F N -1.229 118.781 119.950 0.101 0.000 2.497 30 F HA 0.926 5.454 4.527 0.001 0.000 0.331 30 F C 0.063 176.048 175.800 0.308 0.000 1.060 30 F CA -1.767 56.264 58.000 0.051 0.000 0.989 30 F CB 1.589 40.424 39.000 -0.275 0.000 1.245 30 F HN 0.211 nan 8.300 nan 0.000 0.486 31 H N 0.939 120.293 119.070 0.474 0.000 3.153 31 H HA 0.275 4.832 4.556 0.002 0.000 0.323 31 H C -3.045 172.577 175.328 0.490 0.000 1.096 31 H CA -1.280 55.062 56.048 0.491 0.000 1.385 31 H CB 2.891 32.816 29.762 0.272 0.000 2.027 31 H HN 0.475 nan 8.280 nan 0.000 0.499 32 P HA 0.042 nan 4.420 nan 0.000 0.293 32 P C 0.687 178.080 177.300 0.155 0.000 1.298 32 P CA -0.020 63.156 63.100 0.126 0.000 0.757 32 P CB 0.713 32.470 31.700 0.095 0.000 1.262 33 S N -2.910 112.633 115.700 -0.262 0.000 2.496 33 S HA 0.003 4.474 4.470 0.002 0.000 0.224 33 S C 0.472 175.047 174.600 -0.041 0.000 0.996 33 S CA 0.143 58.100 58.200 -0.405 0.000 0.927 33 S CB -0.879 61.632 63.200 -1.147 0.000 0.774 33 S HN 0.278 nan 8.310 nan 0.000 0.524 34 D N 1.806 122.188 120.400 -0.031 0.000 2.434 34 D HA 0.440 5.081 4.640 0.002 0.000 0.252 34 D C -0.469 175.841 176.300 0.016 0.000 1.185 34 D CA 0.611 54.592 54.000 -0.032 0.000 0.886 34 D CB 0.545 41.311 40.800 -0.057 0.000 1.148 34 D HN 0.419 nan 8.370 nan 0.000 0.483 35 I N 1.115 121.650 120.570 -0.058 0.000 2.842 35 I HA 0.153 4.324 4.170 0.002 0.000 0.297 35 I C -1.317 174.707 176.117 -0.155 0.000 1.380 35 I CA -0.650 60.575 61.300 -0.126 0.000 1.018 35 I CB 1.853 39.601 38.000 -0.420 0.000 1.311 35 I HN 0.112 nan 8.210 nan 0.000 0.439 36 E N 5.707 125.803 120.200 -0.173 0.000 2.165 36 E HA 0.575 4.926 4.350 0.002 0.000 0.266 36 E C -1.514 174.911 176.600 -0.292 0.000 0.889 36 E CA -0.696 55.591 56.400 -0.188 0.000 0.756 36 E CB 2.694 32.320 29.700 -0.123 0.000 1.131 36 E HN 0.241 nan 8.360 nan 0.000 0.411 37 V N 3.596 123.237 119.914 -0.454 0.000 2.483 37 V HA 0.320 4.441 4.120 0.002 0.000 0.297 37 V C -0.770 175.033 176.094 -0.485 0.000 1.027 37 V CA -0.877 61.046 62.300 -0.629 0.000 0.855 37 V CB 1.814 32.867 31.823 -1.283 0.000 0.995 37 V HN 0.656 nan 8.190 nan 0.000 0.424 38 D N 3.823 124.061 120.400 -0.270 0.000 2.481 38 D HA 0.595 5.236 4.640 0.002 0.000 0.244 38 D C -0.942 175.298 176.300 -0.100 0.000 1.057 38 D CA -0.444 53.468 54.000 -0.147 0.000 0.848 38 D CB 2.812 43.557 40.800 -0.091 0.000 1.388 38 D HN 0.184 nan 8.370 nan 0.000 0.475 39 L N 1.765 122.956 121.223 -0.052 0.000 2.275 39 L HA 0.420 4.761 4.340 0.002 0.000 0.288 39 L C -0.153 176.719 176.870 0.004 0.000 1.046 39 L CA -0.327 54.499 54.840 -0.024 0.000 0.805 39 L CB 0.950 42.993 42.059 -0.027 0.000 1.193 39 L HN 0.178 nan 8.230 nan 0.000 0.426 40 L N 3.477 124.714 121.223 0.023 0.000 2.325 40 L HA 0.581 4.921 4.340 0.002 0.000 0.278 40 L C 0.060 176.923 176.870 -0.011 0.000 1.023 40 L CA -0.721 54.123 54.840 0.007 0.000 0.811 40 L CB 1.565 43.622 42.059 -0.004 0.000 1.249 40 L HN 0.537 nan 8.230 nan 0.000 0.431 41 K N 3.285 123.629 120.400 -0.094 0.000 2.575 41 K HA 0.256 4.577 4.320 0.002 0.000 0.236 41 K C -0.554 175.910 176.600 -0.227 0.000 0.976 41 K CA -0.395 55.708 56.287 -0.306 0.000 0.985 41 K CB 0.387 32.759 32.500 -0.214 0.000 1.198 41 K HN 0.670 nan 8.250 nan 0.000 0.464 42 N N 2.847 121.412 118.700 -0.224 0.000 2.776 42 N HA -0.196 4.545 4.740 0.002 0.000 0.249 42 N C 0.531 175.999 175.510 -0.070 0.000 1.111 42 N CA 1.503 54.480 53.050 -0.122 0.000 0.711 42 N CB -1.272 37.149 38.487 -0.110 0.000 1.065 42 N HN 1.063 nan 8.380 nan 0.000 0.556 43 G N -0.872 107.893 108.800 -0.059 0.000 2.258 43 G HA2 -0.293 3.668 3.960 0.002 0.000 0.233 43 G HA3 -0.293 3.668 3.960 0.002 0.000 0.233 43 G C -0.253 174.628 174.900 -0.032 0.000 1.006 43 G CA 0.325 45.404 45.100 -0.034 0.000 0.620 43 G HN 0.500 nan 8.290 nan 0.000 0.511 44 E N 1.684 121.861 120.200 -0.040 0.000 2.229 44 E HA 0.420 4.771 4.350 0.002 0.000 0.283 44 E C 0.756 177.342 176.600 -0.024 0.000 1.030 44 E CA -0.702 55.681 56.400 -0.029 0.000 0.836 44 E CB 0.666 30.349 29.700 -0.027 0.000 1.068 44 E HN 0.664 nan 8.360 nan 0.000 0.401 45 R N 2.945 123.435 120.500 -0.017 0.000 2.590 45 R HA 0.235 4.576 4.340 0.002 0.000 0.274 45 R C -0.294 176.004 176.300 -0.003 0.000 1.061 45 R CA -0.229 55.863 56.100 -0.013 0.000 1.081 45 R CB 0.305 30.594 30.300 -0.018 0.000 0.984 45 R HN 0.408 nan 8.270 nan 0.000 0.448 46 I N 2.597 123.171 120.570 0.005 0.000 2.428 46 I HA 0.038 4.209 4.170 0.002 0.000 0.289 46 I C 0.954 177.077 176.117 0.010 0.000 1.019 46 I CA -0.258 61.051 61.300 0.015 0.000 1.351 46 I CB 1.639 39.656 38.000 0.029 0.000 1.412 46 I HN 0.800 nan 8.210 nan 0.000 0.513 47 E N 2.999 123.204 120.200 0.009 0.000 2.166 47 E HA -0.072 4.279 4.350 0.002 0.000 0.192 47 E C 0.688 177.290 176.600 0.003 0.000 0.967 47 E CA 0.488 56.892 56.400 0.007 0.000 0.840 47 E CB 0.198 29.901 29.700 0.005 0.000 0.795 47 E HN 0.278 nan 8.360 nan 0.000 0.470 48 K N 1.899 122.297 120.400 -0.003 0.000 2.737 48 K HA 0.096 4.417 4.320 0.002 0.000 0.251 48 K C -1.341 175.236 176.600 -0.038 0.000 1.280 48 K CA 0.024 56.301 56.287 -0.017 0.000 1.219 48 K CB -0.123 32.370 32.500 -0.013 0.000 1.587 48 K HN -0.164 nan 8.250 nan 0.000 0.279 49 V N 2.440 122.334 119.914 -0.034 0.000 2.357 49 V HA 0.288 4.409 4.120 0.002 0.000 0.284 49 V C 0.042 176.063 176.094 -0.122 0.000 1.018 49 V CA -0.855 61.413 62.300 -0.052 0.000 0.841 49 V CB 1.413 33.266 31.823 0.049 0.000 0.991 49 V HN 0.483 nan 8.190 nan 0.000 0.437 50 E N 3.969 123.934 120.200 -0.392 0.000 2.250 50 E HA 0.577 4.928 4.350 0.002 0.000 0.265 50 E C -0.714 175.519 176.600 -0.611 0.000 1.033 50 E CA -0.636 55.412 56.400 -0.586 0.000 0.888 50 E CB 1.382 30.592 29.700 -0.818 0.000 1.151 50 E HN 0.900 nan 8.360 nan 0.000 0.412 51 H N -1.841 116.972 119.070 -0.427 0.000 3.012 51 H HA 0.343 4.900 4.556 0.001 0.000 0.367 51 H C -0.840 174.440 175.328 -0.080 0.000 1.211 51 H CA -1.023 54.774 56.048 -0.419 0.000 1.139 51 H CB 1.068 30.110 29.762 -1.199 0.000 1.838 51 H HN 0.546 nan 8.280 nan 0.000 0.550 52 S N 1.600 117.410 115.700 0.183 0.000 2.596 52 S HA 0.030 4.501 4.470 0.002 0.000 0.260 52 S C -0.077 174.613 174.600 0.151 0.000 1.336 52 S CA -0.645 57.643 58.200 0.148 0.000 0.993 52 S CB 0.544 63.837 63.200 0.156 0.000 0.923 52 S HN 0.613 nan 8.310 nan 0.000 0.567 53 D N 0.860 121.309 120.400 0.081 0.000 2.350 53 D HA 0.178 4.819 4.640 0.002 0.000 0.249 53 D C 0.095 176.412 176.300 0.028 0.000 1.119 53 D CA -0.354 53.685 54.000 0.065 0.000 0.886 53 D CB 0.674 41.490 40.800 0.026 0.000 1.195 53 D HN 0.493 nan 8.370 nan 0.000 0.437 54 L N 2.319 123.565 121.223 0.038 0.000 2.628 54 L HA -0.006 4.335 4.340 0.002 0.000 0.274 54 L C 0.134 176.988 176.870 -0.026 0.000 1.209 54 L CA 1.076 55.923 54.840 0.012 0.000 0.930 54 L CB 0.025 42.097 42.059 0.022 0.000 1.183 54 L HN 0.248 nan 8.230 nan 0.000 0.492 55 S N 3.908 119.487 115.700 -0.202 0.000 2.697 55 S HA 0.885 5.356 4.470 0.002 0.000 0.289 55 S C -1.049 173.309 174.600 -0.403 0.000 1.149 55 S CA -0.519 57.449 58.200 -0.387 0.000 0.850 55 S CB 0.939 63.803 63.200 -0.559 0.000 1.151 55 S HN 0.534 nan 8.310 nan 0.000 0.491 56 F N -0.561 119.255 119.950 -0.223 0.000 2.643 56 F HA 0.843 5.371 4.527 0.001 0.000 0.314 56 F C -0.109 175.755 175.800 0.108 0.000 1.096 56 F CA -0.939 56.983 58.000 -0.130 0.000 0.953 56 F CB 0.781 39.550 39.000 -0.386 0.000 1.345 56 F HN 0.394 nan 8.300 nan 0.000 0.468 57 S N 0.454 116.362 115.700 0.345 0.000 2.671 57 S HA 0.244 4.715 4.470 0.002 0.000 0.272 57 S C 1.146 175.750 174.600 0.007 0.000 1.174 57 S CA -0.582 57.708 58.200 0.151 0.000 1.004 57 S CB 1.189 64.433 63.200 0.075 0.000 1.077 57 S HN 0.835 nan 8.310 nan 0.000 0.553 58 K N 1.092 121.424 120.400 -0.112 0.000 2.103 58 K HA -0.188 4.133 4.320 0.002 0.000 0.207 58 K C 0.827 177.170 176.600 -0.429 0.000 1.048 58 K CA 1.923 58.052 56.287 -0.262 0.000 0.930 58 K CB -0.349 32.045 32.500 -0.176 0.000 0.716 58 K HN 0.690 nan 8.250 nan 0.000 0.444 59 D N -1.645 118.612 120.400 -0.237 0.000 2.325 59 D HA -0.121 4.520 4.640 0.002 0.000 0.234 59 D C -0.214 176.051 176.300 -0.060 0.000 1.122 59 D CA 0.056 53.956 54.000 -0.166 0.000 0.850 59 D CB -0.629 40.145 40.800 -0.043 0.000 0.921 59 D HN 0.523 nan 8.370 nan 0.000 0.513 60 W N 0.023 121.263 121.300 -0.100 0.000 1.628 60 W HA -0.287 4.374 4.660 0.001 0.000 0.245 60 W C 0.418 176.689 176.519 -0.414 0.000 0.995 60 W CA 0.515 57.654 57.345 -0.343 0.000 0.424 60 W CB -2.266 26.969 29.460 -0.376 0.000 2.004 60 W HN 0.219 nan 8.180 nan 0.000 1.271 61 S N 0.875 116.552 115.700 -0.037 0.000 2.565 61 S HA 0.603 5.074 4.470 0.002 0.000 0.276 61 S C -0.149 174.322 174.600 -0.214 0.000 1.326 61 S CA -0.696 57.454 58.200 -0.083 0.000 1.045 61 S CB 0.731 63.936 63.200 0.009 0.000 0.918 61 S HN 0.071 nan 8.310 nan 0.000 0.505 62 F N 1.832 121.598 119.950 -0.306 0.000 2.380 62 F HA 0.522 5.050 4.527 0.001 0.000 0.325 62 F C 0.288 175.742 175.800 -0.576 0.000 1.136 62 F CA -0.542 57.151 58.000 -0.513 0.000 1.171 62 F CB 0.617 39.122 39.000 -0.825 0.000 1.230 62 F HN 0.758 nan 8.300 nan 0.000 0.554 63 Y N -0.492 119.769 120.300 -0.064 0.000 2.504 63 Y HA 0.811 5.362 4.550 0.002 0.000 0.344 63 Y C -2.008 174.018 175.900 0.211 0.000 1.023 63 Y CA -1.698 56.417 58.100 0.026 0.000 1.020 63 Y CB 1.057 39.513 38.460 -0.006 0.000 1.282 63 Y HN 0.460 nan 8.280 nan 0.000 0.454 64 L N 3.977 125.429 121.223 0.382 0.000 2.409 64 L HA 0.559 4.900 4.340 0.002 0.000 0.262 64 L C -1.598 175.541 176.870 0.449 0.000 0.992 64 L CA -1.177 53.876 54.840 0.355 0.000 0.817 64 L CB 2.559 44.838 42.059 0.367 0.000 1.350 64 L HN 0.753 nan 8.230 nan 0.000 0.411 65 L N 2.520 123.999 121.223 0.426 0.000 2.316 65 L HA 0.501 4.842 4.340 0.002 0.000 0.280 65 L C -1.321 175.774 176.870 0.375 0.000 1.006 65 L CA 0.033 55.162 54.840 0.482 0.000 0.836 65 L CB 0.700 42.998 42.059 0.399 0.000 1.221 65 L HN 0.250 nan 8.230 nan 0.000 0.418 66 Y N 5.419 125.903 120.300 0.307 0.000 2.323 66 Y HA 0.590 5.141 4.550 0.002 0.000 0.331 66 Y C -0.459 175.591 175.900 0.251 0.000 1.092 66 Y CA -0.016 58.228 58.100 0.239 0.000 1.150 66 Y CB 1.218 39.738 38.460 0.101 0.000 1.200 66 Y HN 0.594 nan 8.280 nan 0.000 0.472 67 Y N -0.909 119.476 120.300 0.142 0.000 2.581 67 Y HA 0.756 5.307 4.550 0.001 0.000 0.337 67 Y C -1.007 174.969 175.900 0.127 0.000 1.108 67 Y CA -1.397 56.756 58.100 0.087 0.000 1.033 67 Y CB 1.690 40.190 38.460 0.067 0.000 1.318 67 Y HN 0.516 nan 8.280 nan 0.000 0.459 68 T N 1.116 115.782 114.554 0.187 0.000 2.932 68 T HA 0.279 4.630 4.350 0.002 0.000 0.318 68 T C -1.735 172.975 174.700 0.017 0.000 1.265 68 T CA -0.650 61.493 62.100 0.073 0.000 1.036 68 T CB 1.685 70.534 68.868 -0.032 0.000 1.209 68 T HN 0.861 nan 8.240 nan 0.000 0.484 69 E N 2.538 122.643 120.200 -0.158 0.000 2.290 69 E HA 0.518 4.869 4.350 0.002 0.000 0.277 69 E C -0.862 175.664 176.600 -0.122 0.000 1.035 69 E CA -0.342 55.763 56.400 -0.492 0.000 0.873 69 E CB 0.353 29.766 29.700 -0.478 0.000 1.029 69 E HN 0.422 nan 8.360 nan 0.000 0.419 70 F N 0.645 120.355 119.950 -0.400 0.000 2.662 70 F HA 0.544 5.071 4.527 0.001 0.000 0.312 70 F C -1.424 174.237 175.800 -0.232 0.000 1.113 70 F CA -1.154 56.680 58.000 -0.276 0.000 0.951 70 F CB 1.485 40.262 39.000 -0.370 0.000 1.344 70 F HN 0.082 nan 8.300 nan 0.000 0.462 71 T N 3.468 117.702 114.554 -0.533 0.000 2.892 71 T HA 0.489 4.840 4.350 0.002 0.000 0.311 71 T C -2.853 171.587 174.700 -0.434 0.000 1.033 71 T CA -1.106 60.654 62.100 -0.566 0.000 0.991 71 T CB 1.276 69.999 68.868 -0.241 0.000 0.981 71 T HN 0.373 nan 8.240 nan 0.000 0.457 72 P HA 0.304 nan 4.420 nan 0.000 0.269 72 P C -0.047 177.306 177.300 0.089 0.000 1.209 72 P CA -0.157 62.907 63.100 -0.059 0.000 0.776 72 P CB 0.540 32.276 31.700 0.060 0.000 0.876 73 T N -2.726 111.966 114.554 0.230 0.000 2.812 73 T HA 0.325 4.676 4.350 0.002 0.000 0.294 73 T C 0.829 175.632 174.700 0.172 0.000 1.159 73 T CA -0.712 61.481 62.100 0.155 0.000 1.008 73 T CB 1.376 70.320 68.868 0.126 0.000 1.289 73 T HN 0.264 nan 8.240 nan 0.000 0.514 74 E N 0.400 120.665 120.200 0.108 0.000 2.072 74 E HA -0.129 4.221 4.350 0.002 0.000 0.191 74 E C 2.002 178.656 176.600 0.091 0.000 0.985 74 E CA 1.138 57.590 56.400 0.087 0.000 0.801 74 E CB 0.011 29.743 29.700 0.053 0.000 0.750 74 E HN 0.644 nan 8.360 nan 0.000 0.452 75 K N 0.874 121.325 120.400 0.085 0.000 2.262 75 K HA 0.009 4.330 4.320 0.002 0.000 0.200 75 K C 0.091 176.737 176.600 0.077 0.000 1.049 75 K CA 0.472 56.799 56.287 0.066 0.000 0.979 75 K CB -0.165 32.361 32.500 0.043 0.000 0.773 75 K HN -0.115 nan 8.250 nan 0.000 0.474 76 D N 2.996 123.470 120.400 0.122 0.000 2.458 76 D HA 0.063 4.704 4.640 0.002 0.000 0.243 76 D C -0.238 176.134 176.300 0.120 0.000 1.146 76 D CA 0.550 54.607 54.000 0.094 0.000 0.877 76 D CB 0.710 41.639 40.800 0.215 0.000 1.176 76 D HN 0.093 nan 8.370 nan 0.000 0.461 77 E N 2.077 122.233 120.200 -0.073 0.000 2.166 77 E HA 0.316 4.667 4.350 0.002 0.000 0.275 77 E C -0.650 175.840 176.600 -0.183 0.000 0.941 77 E CA -0.562 55.841 56.400 0.005 0.000 0.784 77 E CB 1.342 31.037 29.700 -0.007 0.000 1.115 77 E HN 0.354 nan 8.360 nan 0.000 0.399 78 Y N 0.072 120.530 120.300 0.263 0.000 2.499 78 Y HA 0.663 5.213 4.550 0.002 0.000 0.347 78 Y C 0.126 176.133 175.900 0.179 0.000 0.987 78 Y CA -0.764 57.445 58.100 0.182 0.000 1.044 78 Y CB 2.346 40.871 38.460 0.108 0.000 1.245 78 Y HN 0.610 nan 8.280 nan 0.000 0.461 79 A N 0.554 123.511 122.820 0.227 0.000 2.610 79 A HA 0.670 4.991 4.320 0.002 0.000 0.291 79 A C -1.933 175.700 177.584 0.082 0.000 1.086 79 A CA -0.743 51.387 52.037 0.154 0.000 0.677 79 A CB 1.149 20.208 19.000 0.099 0.000 1.278 79 A HN 0.826 nan 8.150 nan 0.000 0.414 80 c N 1.035 119.671 118.600 0.060 0.000 2.345 80 c HA 0.788 5.359 4.570 0.002 0.000 0.323 80 c C 0.037 174.118 174.090 -0.016 0.000 1.276 80 c CA -0.504 55.829 56.329 0.006 0.000 1.543 80 c CB 0.235 42.752 42.510 0.012 0.000 2.211 80 c HN 0.840 nan 8.230 nan 0.000 0.493 81 R N 5.034 125.503 120.500 -0.052 0.000 2.255 81 R HA 0.712 5.053 4.340 0.002 0.000 0.326 81 R C -1.622 174.613 176.300 -0.108 0.000 0.986 81 R CA -0.243 55.820 56.100 -0.061 0.000 0.847 81 R CB 1.135 31.402 30.300 -0.054 0.000 1.111 81 R HN 0.657 nan 8.270 nan 0.000 0.452 82 V N 4.548 124.404 119.914 -0.095 0.000 2.540 82 V HA 0.331 4.452 4.120 0.002 0.000 0.302 82 V C -0.630 175.410 176.094 -0.091 0.000 1.035 82 V CA -0.929 61.291 62.300 -0.133 0.000 0.873 82 V CB 1.839 33.579 31.823 -0.139 0.000 0.992 82 V HN 0.739 nan 8.190 nan 0.000 0.428 83 N N 2.653 121.293 118.700 -0.099 0.000 2.269 83 N HA 0.559 5.300 4.740 0.002 0.000 0.304 83 N C -1.206 174.304 175.510 -0.001 0.000 1.072 83 N CA -0.424 52.597 53.050 -0.047 0.000 0.802 83 N CB 1.556 40.010 38.487 -0.055 0.000 1.348 83 N HN 0.897 nan 8.380 nan 0.000 0.484 84 H N 1.702 120.712 119.070 -0.101 0.000 3.042 84 H HA 0.169 4.726 4.556 0.001 0.000 0.346 84 H C -0.149 175.155 175.328 -0.039 0.000 1.294 84 H CA -0.538 55.454 56.048 -0.092 0.000 1.141 84 H CB 1.617 31.312 29.762 -0.112 0.000 1.872 84 H HN 0.287 nan 8.280 nan 0.000 0.541 85 V N 2.741 122.290 119.914 -0.608 0.000 2.688 85 V HA -0.191 3.930 4.120 0.002 0.000 0.256 85 V C 1.957 177.968 176.094 -0.137 0.000 1.084 85 V CA 2.896 64.998 62.300 -0.330 0.000 1.103 85 V CB -0.609 31.008 31.823 -0.343 0.000 0.688 85 V HN 0.870 nan 8.190 nan 0.000 0.480 86 T N -2.202 112.345 114.554 -0.011 0.000 3.129 86 T HA 0.232 4.583 4.350 0.002 0.000 0.251 86 T C 0.422 175.183 174.700 0.102 0.000 1.117 86 T CA 0.065 62.245 62.100 0.133 0.000 1.034 86 T CB -0.346 68.699 68.868 0.295 0.000 0.968 86 T HN 0.351 nan 8.240 nan 0.000 0.526 87 L N 2.147 123.414 121.223 0.073 0.000 2.313 87 L HA 0.416 4.757 4.340 0.002 0.000 0.283 87 L C 1.455 178.335 176.870 0.018 0.000 1.013 87 L CA -0.775 54.094 54.840 0.048 0.000 0.816 87 L CB 1.929 44.018 42.059 0.050 0.000 1.236 87 L HN 0.159 nan 8.230 nan 0.000 0.419 88 S N 1.652 117.361 115.700 0.015 0.000 2.447 88 S HA -0.092 4.378 4.470 0.002 0.000 0.233 88 S C 0.433 175.033 174.600 0.001 0.000 1.006 88 S CA 0.341 58.544 58.200 0.006 0.000 0.957 88 S CB -0.172 63.033 63.200 0.008 0.000 0.773 88 S HN 0.753 nan 8.310 nan 0.000 0.507 89 Q N -0.406 119.396 119.800 0.003 0.000 2.391 89 Q HA 0.592 4.933 4.340 0.002 0.000 0.279 89 Q C -3.525 172.473 176.000 -0.002 0.000 1.028 89 Q CA -2.432 53.370 55.803 -0.002 0.000 0.836 89 Q CB 0.805 29.542 28.738 -0.001 0.000 1.414 89 Q HN -0.079 nan 8.270 nan 0.000 0.397 90 P HA -0.047 nan 4.420 nan 0.000 0.262 90 P C -1.181 176.112 177.300 -0.011 0.000 1.182 90 P CA 0.185 63.275 63.100 -0.017 0.000 0.761 90 P CB 0.422 32.107 31.700 -0.026 0.000 0.795 91 K N 4.297 124.690 120.400 -0.013 0.000 2.248 91 K HA 0.288 4.609 4.320 0.002 0.000 0.281 91 K C -0.427 176.170 176.600 -0.005 0.000 1.054 91 K CA -0.463 55.823 56.287 -0.003 0.000 0.903 91 K CB 0.344 32.845 32.500 0.002 0.000 1.077 91 K HN 0.348 nan 8.250 nan 0.000 0.474 92 I N 5.491 126.065 120.570 0.006 0.000 2.321 92 I HA 0.195 4.366 4.170 0.002 0.000 0.291 92 I C -0.402 175.735 176.117 0.033 0.000 0.998 92 I CA -0.820 60.489 61.300 0.014 0.000 1.227 92 I CB 1.362 39.371 38.000 0.015 0.000 1.368 92 I HN 0.307 nan 8.210 nan 0.000 0.466 93 V N 7.075 127.018 119.914 0.048 0.000 2.350 93 V HA 0.290 4.411 4.120 0.002 0.000 0.285 93 V C 0.344 176.505 176.094 0.110 0.000 1.014 93 V CA -1.039 61.307 62.300 0.076 0.000 0.831 93 V CB 1.423 33.298 31.823 0.087 0.000 1.000 93 V HN 0.637 nan 8.190 nan 0.000 0.433 94 K N 3.218 123.684 120.400 0.110 0.000 2.326 94 K HA 0.143 4.464 4.320 0.002 0.000 0.275 94 K C -0.407 176.326 176.600 0.222 0.000 1.018 94 K CA -0.348 56.029 56.287 0.149 0.000 0.962 94 K CB 1.035 33.594 32.500 0.099 0.000 0.953 94 K HN 0.688 nan 8.250 nan 0.000 0.475 95 W N 4.216 125.572 121.300 0.093 0.000 2.304 95 W HA 0.055 4.716 4.660 0.002 0.000 0.313 95 W C -0.538 176.048 176.519 0.110 0.000 1.323 95 W CA -0.201 57.206 57.345 0.104 0.000 1.223 95 W CB 0.406 29.930 29.460 0.106 0.000 1.237 95 W HN 0.435 nan 8.180 nan 0.000 0.535 96 D N 5.160 125.344 120.400 -0.360 0.000 2.344 96 D HA 0.234 4.875 4.640 0.002 0.000 0.239 96 D C 1.087 176.965 176.300 -0.702 0.000 1.064 96 D CA -0.439 53.267 54.000 -0.490 0.000 0.829 96 D CB 1.282 41.981 40.800 -0.168 0.000 1.129 96 D HN 0.591 nan 8.370 nan 0.000 0.506 97 R N 1.874 121.870 120.500 -0.839 0.000 2.170 97 R HA -0.107 4.234 4.340 0.002 0.000 0.242 97 R C 0.262 176.486 176.300 -0.128 0.000 1.145 97 R CA 1.167 56.969 56.100 -0.496 0.000 0.984 97 R CB 0.158 30.244 30.300 -0.356 0.000 0.869 97 R HN 0.406 nan 8.270 nan 0.000 0.455 98 D N -0.641 119.684 120.400 -0.126 0.000 2.342 98 D HA 0.151 4.792 4.640 0.002 0.000 0.221 98 D C 0.419 176.716 176.300 -0.005 0.000 1.101 98 D CA 0.548 54.525 54.000 -0.039 0.000 0.837 98 D CB 0.377 41.150 40.800 -0.046 0.000 0.938 98 D HN 0.177 nan 8.370 nan 0.000 0.508 99 M N 0.000 119.610 119.600 0.017 0.000 2.572 99 M HA 0.000 4.481 4.480 0.002 0.000 0.227 99 M CA 0.000 55.335 55.300 0.058 0.000 0.988 99 M CB 0.000 32.629 32.600 0.048 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411