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 2v2x_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 0.000 176.303 176.300 0.006 0.000 1.140 0 M CA 0.000 55.297 55.300 -0.005 0.000 0.988 0 M CB 0.000 32.598 32.600 -0.003 0.000 1.302 1 I N 2.028 122.588 120.570 -0.017 0.000 2.775 1 I HA 0.029 4.270 4.170 0.120 0.000 0.290 1 I C -0.228 175.927 176.117 0.065 0.000 1.203 1 I CA 0.905 62.196 61.300 -0.014 0.000 1.433 1 I CB 0.427 38.355 38.000 -0.119 0.000 1.354 1 I HN 0.526 nan 8.210 nan 0.000 0.579 2 Q N 6.782 126.643 119.800 0.103 0.000 2.263 2 Q HA 0.507 4.919 4.340 0.120 0.000 0.266 2 Q C -1.258 174.865 176.000 0.204 0.000 1.002 2 Q CA -0.844 55.075 55.803 0.193 0.000 0.790 2 Q CB 2.532 31.356 28.738 0.144 0.000 1.272 2 Q HN 0.551 nan 8.270 nan 0.000 0.435 3 R N 0.912 121.587 120.500 0.291 0.000 2.599 3 R HA 0.509 4.921 4.340 0.120 0.000 0.295 3 R C -0.712 175.724 176.300 0.227 0.000 0.963 3 R CA -0.649 55.584 56.100 0.222 0.000 0.883 3 R CB 1.894 32.309 30.300 0.192 0.000 1.171 3 R HN 0.416 nan 8.270 nan 0.000 0.450 4 T N 4.058 118.701 114.554 0.149 0.000 2.884 4 T HA 0.207 4.628 4.350 0.120 0.000 0.298 4 T C -2.108 172.614 174.700 0.037 0.000 0.998 4 T CA -1.348 60.802 62.100 0.083 0.000 1.124 4 T CB 0.727 69.644 68.868 0.081 0.000 0.931 4 T HN 0.335 nan 8.240 nan 0.000 0.531 5 P HA 0.206 nan 4.420 nan 0.000 0.271 5 P C -0.347 176.963 177.300 0.017 0.000 1.220 5 P CA -0.427 62.666 63.100 -0.012 0.000 0.768 5 P CB 0.637 32.165 31.700 -0.288 0.000 0.848 6 K N 2.892 123.331 120.400 0.065 0.000 2.295 6 K HA 0.378 4.769 4.320 0.120 0.000 0.270 6 K C 0.128 176.751 176.600 0.037 0.000 1.011 6 K CA -0.131 56.187 56.287 0.052 0.000 0.953 6 K CB 0.277 32.817 32.500 0.067 0.000 0.956 6 K HN 0.457 nan 8.250 nan 0.000 0.477 7 I N 2.468 123.072 120.570 0.057 0.000 2.499 7 I HA 0.183 4.425 4.170 0.120 0.000 0.288 7 I C -0.682 175.524 176.117 0.148 0.000 1.048 7 I CA -0.608 60.737 61.300 0.076 0.000 1.062 7 I CB 1.945 39.968 38.000 0.039 0.000 1.238 7 I HN 0.425 nan 8.210 nan 0.000 0.426 8 Q N 5.268 125.219 119.800 0.251 0.000 2.356 8 Q HA 0.686 5.098 4.340 0.120 0.000 0.270 8 Q C -1.439 174.845 176.000 0.474 0.000 1.058 8 Q CA -0.890 55.115 55.803 0.337 0.000 0.802 8 Q CB 3.661 32.593 28.738 0.323 0.000 1.303 8 Q HN 0.388 nan 8.270 nan 0.000 0.444 9 V N 3.276 123.455 119.914 0.442 0.000 2.540 9 V HA 0.663 4.855 4.120 0.120 0.000 0.302 9 V C -1.082 175.339 176.094 0.545 0.000 1.035 9 V CA -0.721 61.787 62.300 0.348 0.000 0.873 9 V CB 0.671 32.640 31.823 0.244 0.000 0.992 9 V HN 0.789 nan 8.190 nan 0.000 0.428 10 Y N 1.391 121.785 120.300 0.156 0.000 2.779 10 Y HA 0.751 5.357 4.550 0.092 0.000 0.340 10 Y C -0.426 175.471 175.900 -0.006 0.000 1.252 10 Y CA -1.217 57.034 58.100 0.252 0.000 1.072 10 Y CB 0.869 39.463 38.460 0.223 0.000 1.343 10 Y HN 0.584 nan 8.280 nan 0.000 0.450 11 S N 0.692 116.564 115.700 0.286 0.000 2.608 11 S HA 0.469 5.011 4.470 0.120 0.000 0.291 11 S C 0.709 175.428 174.600 0.199 0.000 1.146 11 S CA -0.503 57.770 58.200 0.121 0.000 1.043 11 S CB 2.245 65.642 63.200 0.328 0.000 1.037 11 S HN 1.045 nan 8.310 nan 0.000 0.520 12 R N 0.651 121.209 120.500 0.098 0.000 2.081 12 R HA -0.045 4.367 4.340 0.120 0.000 0.235 12 R C 0.090 176.282 176.300 -0.180 0.000 1.131 12 R CA 1.150 57.211 56.100 -0.065 0.000 0.960 12 R CB -0.164 30.027 30.300 -0.181 0.000 0.856 12 R HN 0.773 nan 8.270 nan 0.000 0.436 13 H N -0.149 119.028 119.070 0.178 0.000 2.573 13 H HA 0.325 4.957 4.556 0.128 0.000 0.351 13 H C -2.327 173.107 175.328 0.176 0.000 1.163 13 H CA -2.745 53.390 56.048 0.144 0.000 1.205 13 H CB 1.386 31.215 29.762 0.113 0.000 1.605 13 H HN 0.039 nan 8.280 nan 0.000 0.525 14 P HA -0.014 nan 4.420 nan 0.000 0.261 14 P C -0.530 176.910 177.300 0.233 0.000 1.183 14 P CA 0.084 63.318 63.100 0.224 0.000 0.761 14 P CB 0.248 32.040 31.700 0.154 0.000 0.785 15 A N 3.981 126.975 122.820 0.291 0.000 2.488 15 A HA 0.170 4.562 4.320 0.120 0.000 0.249 15 A C 0.174 177.854 177.584 0.161 0.000 1.083 15 A CA 0.195 52.409 52.037 0.295 0.000 0.768 15 A CB -0.183 19.151 19.000 0.556 0.000 1.017 15 A HN 0.550 nan 8.150 nan 0.000 0.496 16 E N 2.318 122.572 120.200 0.090 0.000 2.260 16 E HA 0.164 4.586 4.350 0.120 0.000 0.266 16 E C -1.079 175.530 176.600 0.014 0.000 0.887 16 E CA -1.012 55.416 56.400 0.047 0.000 0.777 16 E CB 1.258 30.973 29.700 0.024 0.000 1.205 16 E HN 0.716 nan 8.360 nan 0.000 0.414 17 N N 1.129 119.846 118.700 0.028 0.000 2.412 17 N HA 0.026 4.837 4.740 0.120 0.000 0.258 17 N C 1.065 176.566 175.510 -0.015 0.000 1.236 17 N CA 1.432 54.491 53.050 0.016 0.000 0.882 17 N CB 0.910 39.417 38.487 0.034 0.000 1.066 17 N HN 0.923 nan 8.380 nan 0.000 0.465 18 G N 1.134 109.912 108.800 -0.038 0.000 2.162 18 G HA2 -0.311 3.721 3.960 0.120 0.000 0.260 18 G HA3 -0.311 3.721 3.960 0.120 0.000 0.260 18 G C -0.130 174.730 174.900 -0.067 0.000 0.976 18 G CA 0.285 45.358 45.100 -0.046 0.000 0.655 18 G HN 0.566 nan 8.290 nan 0.000 0.533 19 K N 1.149 121.497 120.400 -0.088 0.000 2.244 19 K HA 0.549 4.941 4.320 0.120 0.000 0.260 19 K C 0.675 177.183 176.600 -0.152 0.000 0.951 19 K CA 0.043 56.271 56.287 -0.097 0.000 0.826 19 K CB 1.710 34.169 32.500 -0.070 0.000 1.108 19 K HN 0.397 nan 8.250 nan 0.000 0.433 20 S N 2.599 118.217 115.700 -0.137 0.000 2.579 20 S HA 0.199 4.741 4.470 0.120 0.000 0.275 20 S C 0.113 174.637 174.600 -0.127 0.000 1.345 20 S CA -0.311 57.790 58.200 -0.165 0.000 1.031 20 S CB 0.659 63.786 63.200 -0.121 0.000 0.892 20 S HN 0.723 nan 8.310 nan 0.000 0.529 21 N N -0.227 118.386 118.700 -0.145 0.000 3.308 21 N HA 0.483 5.295 4.740 0.120 0.000 0.276 21 N C -2.258 173.304 175.510 0.085 0.000 1.533 21 N CA -0.659 52.441 53.050 0.084 0.000 0.878 21 N CB 0.971 39.441 38.487 -0.028 0.000 1.566 21 N HN 0.599 nan 8.380 nan 0.000 0.546 22 F N 0.922 121.027 119.950 0.258 0.000 2.529 22 F HA 0.502 5.108 4.527 0.131 0.000 0.320 22 F C -0.049 175.723 175.800 -0.047 0.000 1.118 22 F CA -0.720 57.371 58.000 0.152 0.000 0.915 22 F CB 1.564 40.582 39.000 0.031 0.000 1.161 22 F HN 0.239 nan 8.300 nan 0.000 0.445 23 L N 4.869 125.888 121.223 -0.341 0.000 2.276 23 L HA 0.499 4.911 4.340 0.120 0.000 0.286 23 L C -0.835 175.773 176.870 -0.437 0.000 1.061 23 L CA -0.121 54.155 54.840 -0.940 0.000 0.807 23 L CB 0.261 41.310 42.059 -1.684 0.000 1.177 23 L HN 0.455 nan 8.230 nan 0.000 0.429 24 N N 3.537 121.918 118.700 -0.531 0.000 2.314 24 N HA 0.411 5.223 4.740 0.120 0.000 0.304 24 N C -1.456 173.817 175.510 -0.395 0.000 1.073 24 N CA -0.330 52.432 53.050 -0.479 0.000 0.822 24 N CB 1.857 39.755 38.487 -0.981 0.000 1.280 24 N HN 0.627 nan 8.380 nan 0.000 0.489 25 c N 3.523 122.075 118.600 -0.079 0.000 2.344 25 c HA 0.419 5.061 4.570 0.120 0.000 0.326 25 c C -0.999 173.268 174.090 0.295 0.000 1.201 25 c CA -0.754 55.623 56.329 0.079 0.000 1.410 25 c CB -1.293 41.240 42.510 0.037 0.000 2.070 25 c HN 0.661 nan 8.230 nan 0.000 0.445 26 Y N 6.624 127.083 120.300 0.266 0.000 2.341 26 Y HA 0.580 5.106 4.550 -0.040 0.000 0.340 26 Y C -0.050 176.022 175.900 0.287 0.000 0.997 26 Y CA -0.528 57.776 58.100 0.339 0.000 1.149 26 Y CB 1.203 39.931 38.460 0.447 0.000 1.171 26 Y HN 0.659 nan 8.280 nan 0.000 0.494 27 V N 3.547 123.417 119.914 -0.074 0.000 2.513 27 V HA 0.946 5.138 4.120 0.120 0.000 0.299 27 V C -0.560 175.511 176.094 -0.039 0.000 1.035 27 V CA -0.323 61.937 62.300 -0.067 0.000 0.889 27 V CB 0.966 32.739 31.823 -0.083 0.000 0.988 27 V HN 0.853 nan 8.190 nan 0.000 0.440 28 S N 1.630 117.369 115.700 0.065 0.000 2.596 28 S HA 0.835 5.377 4.470 0.120 0.000 0.270 28 S C 0.575 175.301 174.600 0.211 0.000 1.155 28 S CA 0.068 58.326 58.200 0.097 0.000 0.827 28 S CB 1.209 64.289 63.200 -0.200 0.000 1.130 28 S HN 2.660 nan 8.310 nan 0.000 0.467 29 G N 0.326 109.192 108.800 0.111 0.000 2.155 29 G HA2 -0.192 3.839 3.960 0.120 0.000 0.257 29 G HA3 -0.192 3.839 3.960 0.120 0.000 0.257 29 G C -0.204 174.777 174.900 0.135 0.000 0.983 29 G CA 0.608 45.766 45.100 0.096 0.000 0.676 29 G HN 1.716 nan 8.290 nan 0.000 0.528 30 F N -0.548 119.453 119.950 0.086 0.000 2.440 30 F HA 0.913 5.505 4.527 0.109 0.000 0.328 30 F C 0.080 176.056 175.800 0.293 0.000 1.070 30 F CA -1.823 56.205 58.000 0.046 0.000 1.011 30 F CB 1.406 40.252 39.000 -0.258 0.000 1.226 30 F HN 0.174 nan 8.300 nan 0.000 0.491 31 H N 1.308 120.633 119.070 0.424 0.000 3.123 31 H HA 0.317 4.945 4.556 0.120 0.000 0.346 31 H C -3.006 172.619 175.328 0.496 0.000 1.138 31 H CA -1.484 54.839 56.048 0.459 0.000 1.273 31 H CB 3.030 32.924 29.762 0.220 0.000 1.926 31 H HN 0.479 nan 8.280 nan 0.000 0.524 32 P HA 0.027 nan 4.420 nan 0.000 0.277 32 P C 0.653 178.101 177.300 0.247 0.000 1.276 32 P CA -0.080 63.192 63.100 0.287 0.000 0.788 32 P CB 0.868 32.677 31.700 0.180 0.000 1.114 33 S N -2.442 113.124 115.700 -0.223 0.000 2.496 33 S HA -0.020 4.522 4.470 0.120 0.000 0.224 33 S C 0.454 175.049 174.600 -0.008 0.000 0.996 33 S CA 0.183 58.112 58.200 -0.453 0.000 0.927 33 S CB -0.924 61.463 63.200 -1.355 0.000 0.774 33 S HN 0.299 nan 8.310 nan 0.000 0.524 34 D N 1.788 122.180 120.400 -0.013 0.000 2.451 34 D HA 0.403 5.115 4.640 0.120 0.000 0.254 34 D C -0.538 175.786 176.300 0.041 0.000 1.204 34 D CA 0.652 54.644 54.000 -0.014 0.000 0.896 34 D CB 0.396 41.166 40.800 -0.050 0.000 1.136 34 D HN 0.445 nan 8.370 nan 0.000 0.499 35 I N 1.255 121.811 120.570 -0.024 0.000 2.775 35 I HA 0.187 4.429 4.170 0.120 0.000 0.295 35 I C -1.180 174.854 176.117 -0.138 0.000 1.287 35 I CA -0.715 60.523 61.300 -0.103 0.000 1.029 35 I CB 1.771 39.536 38.000 -0.392 0.000 1.282 35 I HN 0.122 nan 8.210 nan 0.000 0.426 36 E N 6.092 126.191 120.200 -0.167 0.000 2.145 36 E HA 0.574 4.996 4.350 0.120 0.000 0.270 36 E C -1.470 174.944 176.600 -0.310 0.000 0.906 36 E CA -0.722 55.565 56.400 -0.188 0.000 0.761 36 E CB 2.609 32.235 29.700 -0.123 0.000 1.116 36 E HN 0.252 nan 8.360 nan 0.000 0.408 37 V N 3.325 122.946 119.914 -0.488 0.000 2.525 37 V HA 0.311 4.503 4.120 0.120 0.000 0.299 37 V C -0.759 175.047 176.094 -0.480 0.000 1.034 37 V CA -0.940 60.964 62.300 -0.660 0.000 0.863 37 V CB 1.852 32.863 31.823 -1.353 0.000 0.999 37 V HN 0.661 nan 8.190 nan 0.000 0.423 38 D N 4.069 124.304 120.400 -0.275 0.000 2.350 38 D HA 0.595 5.307 4.640 0.120 0.000 0.245 38 D C -0.584 175.648 176.300 -0.113 0.000 1.036 38 D CA -0.317 53.590 54.000 -0.154 0.000 0.848 38 D CB 2.888 43.630 40.800 -0.095 0.000 1.307 38 D HN 0.313 nan 8.370 nan 0.000 0.469 39 L N 1.768 122.951 121.223 -0.068 0.000 2.307 39 L HA 0.480 4.892 4.340 0.120 0.000 0.282 39 L C -0.193 176.679 176.870 0.004 0.000 1.051 39 L CA -0.678 54.138 54.840 -0.039 0.000 0.804 39 L CB 0.913 42.938 42.059 -0.057 0.000 1.197 39 L HN 0.118 nan 8.230 nan 0.000 0.431 40 L N 3.605 124.852 121.223 0.039 0.000 2.346 40 L HA 0.557 4.969 4.340 0.120 0.000 0.274 40 L C -0.345 176.565 176.870 0.065 0.000 1.007 40 L CA -0.670 54.193 54.840 0.039 0.000 0.818 40 L CB 2.087 44.154 42.059 0.013 0.000 1.284 40 L HN 0.518 nan 8.230 nan 0.000 0.424 41 K N 3.257 123.649 120.400 -0.013 0.000 2.483 41 K HA 0.277 4.669 4.320 0.120 0.000 0.256 41 K C -0.434 176.063 176.600 -0.172 0.000 0.961 41 K CA -0.444 55.716 56.287 -0.213 0.000 0.873 41 K CB 0.690 33.138 32.500 -0.087 0.000 1.107 41 K HN 0.680 nan 8.250 nan 0.000 0.432 42 N N 3.031 121.604 118.700 -0.213 0.000 2.725 42 N HA -0.213 4.599 4.740 0.120 0.000 0.249 42 N C 0.496 175.969 175.510 -0.062 0.000 1.103 42 N CA 1.506 54.486 53.050 -0.117 0.000 0.707 42 N CB -1.248 37.177 38.487 -0.102 0.000 1.043 42 N HN 1.103 nan 8.380 nan 0.000 0.553 43 G N -2.796 105.974 108.800 -0.049 0.000 2.175 43 G HA2 -0.157 3.874 3.960 0.120 0.000 0.244 43 G HA3 -0.157 3.874 3.960 0.120 0.000 0.244 43 G C -0.049 174.839 174.900 -0.020 0.000 0.982 43 G CA 1.222 46.307 45.100 -0.025 0.000 0.641 43 G HN 1.069 nan 8.290 nan 0.000 0.527 44 E N 0.124 120.310 120.200 -0.023 0.000 2.212 44 E HA 0.789 5.211 4.350 0.120 0.000 0.268 44 E C 0.124 176.720 176.600 -0.006 0.000 0.902 44 E CA -0.335 56.056 56.400 -0.014 0.000 0.779 44 E CB 0.896 nan 29.700 nan 0.000 1.172 44 E HN 0.693 nan 8.360 nan 0.000 0.409 45 R N 1.836 122.332 120.500 -0.006 0.000 2.458 45 R HA 0.167 4.579 4.340 0.120 0.000 0.303 45 R C -0.215 176.089 176.300 0.007 0.000 1.013 45 R CA -0.023 56.074 56.100 -0.004 0.000 1.026 45 R CB -0.252 30.041 30.300 -0.011 0.000 0.948 45 R HN 0.655 nan 8.270 nan 0.000 0.417 46 I N 4.428 125.007 120.570 0.015 0.000 2.471 46 I HA 0.024 4.266 4.170 0.120 0.000 0.286 46 I C 1.786 177.910 176.117 0.012 0.000 1.079 46 I CA 0.362 61.677 61.300 0.025 0.000 1.398 46 I CB 1.524 39.547 38.000 0.038 0.000 1.403 46 I HN 0.853 nan 8.210 nan 0.000 0.530 47 E N 6.051 126.259 120.200 0.013 0.000 2.046 47 E HA -0.167 4.255 4.350 0.120 0.000 0.190 47 E C 1.408 178.012 176.600 0.006 0.000 0.982 47 E CA 0.955 57.360 56.400 0.008 0.000 0.800 47 E CB 0.029 nan 29.700 nan 0.000 0.756 47 E HN 0.635 nan 8.360 nan 0.000 0.449 48 K N 0.828 121.229 120.400 0.003 0.000 2.229 48 K HA 0.410 4.802 4.320 0.120 0.000 0.247 48 K C -1.344 175.243 176.600 -0.022 0.000 1.117 48 K CA -0.221 56.062 56.287 -0.006 0.000 1.036 48 K CB 0.442 32.941 32.500 -0.002 0.000 1.654 48 K HN 0.151 nan 8.250 nan 0.000 0.405 49 V N 3.109 123.008 119.914 -0.025 0.000 2.495 49 V HA 0.328 4.520 4.120 0.120 0.000 0.298 49 V C -0.258 175.764 176.094 -0.120 0.000 1.031 49 V CA -0.860 61.409 62.300 -0.051 0.000 0.871 49 V CB 1.699 33.539 31.823 0.028 0.000 0.988 49 V HN 0.660 nan 8.190 nan 0.000 0.432 50 E N 2.261 122.231 120.200 -0.384 0.000 2.243 50 E HA 0.731 5.153 4.350 0.120 0.000 0.260 50 E C -1.181 175.021 176.600 -0.664 0.000 0.985 50 E CA -0.767 55.296 56.400 -0.561 0.000 0.858 50 E CB 1.987 31.238 29.700 -0.749 0.000 1.210 50 E HN 0.981 nan 8.360 nan 0.000 0.411 51 H N -2.499 116.248 119.070 -0.537 0.000 2.985 51 H HA 0.502 5.123 4.556 0.107 0.000 0.360 51 H C -0.838 174.416 175.328 -0.124 0.000 1.221 51 H CA -1.113 54.637 56.048 -0.497 0.000 1.121 51 H CB 0.870 29.963 29.762 -1.114 0.000 1.854 51 H HN 0.424 nan 8.280 nan 0.000 0.551 52 S N 0.409 116.189 115.700 0.133 0.000 2.608 52 S HA 0.128 4.670 4.470 0.120 0.000 0.261 52 S C -0.340 174.337 174.600 0.128 0.000 1.314 52 S CA -0.781 57.502 58.200 0.139 0.000 0.992 52 S CB 0.426 63.742 63.200 0.194 0.000 0.935 52 S HN 0.670 nan 8.310 nan 0.000 0.564 53 D N 1.075 121.516 120.400 0.068 0.000 2.351 53 D HA 0.167 4.878 4.640 0.120 0.000 0.251 53 D C 0.121 176.452 176.300 0.052 0.000 1.137 53 D CA -0.323 53.711 54.000 0.057 0.000 0.879 53 D CB 0.609 41.420 40.800 0.019 0.000 1.181 53 D HN 0.491 nan 8.370 nan 0.000 0.448 54 L N 2.331 123.592 121.223 0.062 0.000 2.601 54 L HA -0.012 4.399 4.340 0.120 0.000 0.277 54 L C 0.224 177.088 176.870 -0.011 0.000 1.219 54 L CA 1.089 55.945 54.840 0.027 0.000 0.915 54 L CB 0.106 42.176 42.059 0.019 0.000 1.160 54 L HN 0.289 nan 8.230 nan 0.000 0.494 55 S N 3.790 119.385 115.700 -0.176 0.000 2.720 55 S HA 0.898 5.440 4.470 0.120 0.000 0.287 55 S C -1.108 173.258 174.600 -0.390 0.000 1.168 55 S CA -0.421 57.565 58.200 -0.357 0.000 0.832 55 S CB 0.955 63.848 63.200 -0.512 0.000 1.166 55 S HN 0.558 nan 8.310 nan 0.000 0.493 56 F N -0.731 119.020 119.950 -0.332 0.000 2.662 56 F HA 0.822 5.428 4.527 0.131 0.000 0.312 56 F C -0.357 175.476 175.800 0.056 0.000 1.113 56 F CA -0.937 56.937 58.000 -0.209 0.000 0.951 56 F CB 0.842 39.639 39.000 -0.338 0.000 1.344 56 F HN 0.383 nan 8.300 nan 0.000 0.462 57 S N -0.230 115.664 115.700 0.324 0.000 2.707 57 S HA 0.502 5.044 4.470 0.120 0.000 0.276 57 S C 1.275 175.874 174.600 -0.001 0.000 1.179 57 S CA -0.168 58.130 58.200 0.165 0.000 0.992 57 S CB 1.361 64.632 63.200 0.119 0.000 1.030 57 S HN 1.009 nan 8.310 nan 0.000 0.554 58 K N 0.974 121.306 120.400 -0.114 0.000 2.218 58 K HA -0.173 4.218 4.320 0.120 0.000 0.205 58 K C 1.082 177.405 176.600 -0.462 0.000 1.046 58 K CA 2.017 58.134 56.287 -0.284 0.000 0.933 58 K CB -1.172 nan 32.500 nan 0.000 0.728 58 K HN 0.828 nan 8.250 nan 0.000 0.454 59 D N -3.142 117.100 120.400 -0.263 0.000 2.328 59 D HA -0.050 4.662 4.640 0.120 0.000 0.226 59 D C 0.240 176.483 176.300 -0.096 0.000 1.066 59 D CA 0.085 53.964 54.000 -0.202 0.000 0.861 59 D CB -0.628 40.140 40.800 -0.054 0.000 0.912 59 D HN 0.707 nan 8.370 nan 0.000 0.521 60 W N 0.076 121.339 121.300 -0.061 0.000 1.619 60 W HA -0.278 4.455 4.660 0.122 0.000 0.250 60 W C 0.384 176.667 176.519 -0.394 0.000 1.014 60 W CA 0.439 57.617 57.345 -0.279 0.000 0.427 60 W CB -2.376 26.885 29.460 -0.331 0.000 2.027 60 W HN 0.193 nan 8.180 nan 0.000 1.216 61 S N 0.676 116.355 115.700 -0.036 0.000 2.580 61 S HA 0.627 5.169 4.470 0.120 0.000 0.274 61 S C -0.224 174.197 174.600 -0.299 0.000 1.329 61 S CA -0.614 57.505 58.200 -0.135 0.000 1.036 61 S CB 0.917 64.118 63.200 0.002 0.000 0.919 61 S HN 0.059 nan 8.310 nan 0.000 0.515 62 F N 1.558 121.274 119.950 -0.390 0.000 2.370 62 F HA 0.570 5.156 4.527 0.098 0.000 0.324 62 F C 0.210 175.674 175.800 -0.560 0.000 1.116 62 F CA -0.655 56.987 58.000 -0.597 0.000 1.123 62 F CB 0.840 39.213 39.000 -1.046 0.000 1.238 62 F HN 0.752 nan 8.300 nan 0.000 0.536 63 Y N -0.400 119.896 120.300 -0.007 0.000 2.534 63 Y HA 0.840 5.507 4.550 0.195 0.000 0.345 63 Y C -1.976 174.077 175.900 0.255 0.000 1.031 63 Y CA -1.674 56.483 58.100 0.095 0.000 1.022 63 Y CB 1.239 39.746 38.460 0.078 0.000 1.292 63 Y HN 0.462 nan 8.280 nan 0.000 0.459 64 L N 3.506 125.012 121.223 0.472 0.000 2.434 64 L HA 0.551 4.962 4.340 0.120 0.000 0.260 64 L C -1.713 175.452 176.870 0.491 0.000 0.983 64 L CA -1.087 53.995 54.840 0.403 0.000 0.820 64 L CB 2.671 44.927 42.059 0.328 0.000 1.361 64 L HN 0.747 nan 8.230 nan 0.000 0.410 65 L N 2.061 123.544 121.223 0.434 0.000 2.325 65 L HA 0.553 4.964 4.340 0.120 0.000 0.281 65 L C -1.426 175.637 176.870 0.322 0.000 1.004 65 L CA 0.024 55.152 54.840 0.480 0.000 0.823 65 L CB 1.038 43.345 42.059 0.413 0.000 1.236 65 L HN 0.262 nan 8.230 nan 0.000 0.415 66 Y N 5.407 125.868 120.300 0.268 0.000 2.342 66 Y HA 0.632 5.255 4.550 0.121 0.000 0.334 66 Y C -0.585 175.402 175.900 0.146 0.000 1.067 66 Y CA -0.167 58.021 58.100 0.147 0.000 1.128 66 Y CB 1.417 39.900 38.460 0.039 0.000 1.200 66 Y HN 0.593 nan 8.280 nan 0.000 0.464 67 Y N -0.975 119.410 120.300 0.142 0.000 2.592 67 Y HA 0.765 5.383 4.550 0.112 0.000 0.334 67 Y C -1.026 174.946 175.900 0.120 0.000 1.136 67 Y CA -1.181 56.965 58.100 0.077 0.000 1.042 67 Y CB 1.834 40.328 38.460 0.057 0.000 1.325 67 Y HN 0.532 nan 8.280 nan 0.000 0.457 68 T N 1.052 115.750 114.554 0.240 0.000 2.889 68 T HA 0.286 4.708 4.350 0.120 0.000 0.315 68 T C -1.474 173.214 174.700 -0.020 0.000 1.291 68 T CA -0.721 61.447 62.100 0.113 0.000 1.028 68 T CB 1.555 70.405 68.868 -0.029 0.000 1.235 68 T HN 0.815 nan 8.240 nan 0.000 0.491 69 E N 1.913 121.959 120.200 -0.257 0.000 2.413 69 E HA 0.446 4.867 4.350 0.120 0.000 0.263 69 E C -0.752 175.766 176.600 -0.138 0.000 1.015 69 E CA 0.185 56.258 56.400 -0.545 0.000 0.916 69 E CB 0.410 29.819 29.700 -0.485 0.000 0.947 69 E HN 0.417 nan 8.360 nan 0.000 0.440 70 F N -0.984 118.720 119.950 -0.409 0.000 2.665 70 F HA 0.366 4.966 4.527 0.122 0.000 0.308 70 F C -1.375 174.278 175.800 -0.246 0.000 1.112 70 F CA -1.126 56.685 58.000 -0.314 0.000 0.972 70 F CB 1.136 39.844 39.000 -0.487 0.000 1.295 70 F HN 0.072 nan 8.300 nan 0.000 0.440 71 T N 5.125 119.422 114.554 -0.429 0.000 2.842 71 T HA 0.468 4.890 4.350 0.120 0.000 0.308 71 T C -2.745 171.673 174.700 -0.469 0.000 1.041 71 T CA -1.141 60.679 62.100 -0.467 0.000 0.964 71 T CB 1.050 69.798 68.868 -0.200 0.000 0.972 71 T HN 0.444 nan 8.240 nan 0.000 0.460 72 P HA 0.231 nan 4.420 nan 0.000 0.269 72 P C -0.066 177.248 177.300 0.024 0.000 1.215 72 P CA -0.186 62.783 63.100 -0.217 0.000 0.780 72 P CB 0.563 32.223 31.700 -0.066 0.000 0.898 73 T N -3.714 110.943 114.554 0.172 0.000 2.888 73 T HA 0.561 4.983 4.350 0.120 0.000 0.288 73 T C 1.368 176.156 174.700 0.147 0.000 1.063 73 T CA -0.119 62.055 62.100 0.122 0.000 1.010 73 T CB 0.623 69.552 68.868 0.101 0.000 1.214 73 T HN 0.257 nan 8.240 nan 0.000 0.533 74 E N 0.519 120.774 120.200 0.092 0.000 2.118 74 E HA -0.148 4.274 4.350 0.120 0.000 0.195 74 E C 1.835 178.484 176.600 0.081 0.000 0.992 74 E CA 1.963 58.408 56.400 0.075 0.000 0.804 74 E CB -0.753 nan 29.700 nan 0.000 0.741 74 E HN 0.884 nan 8.360 nan 0.000 0.458 75 K N -0.674 119.774 120.400 0.079 0.000 2.370 75 K HA 0.073 4.465 4.320 0.120 0.000 0.194 75 K C -0.224 176.411 176.600 0.058 0.000 1.070 75 K CA 0.057 56.379 56.287 0.058 0.000 0.998 75 K CB 0.384 32.904 32.500 0.034 0.000 0.911 75 K HN 0.111 nan 8.250 nan 0.000 0.533 76 D N 3.118 123.570 120.400 0.088 0.000 2.425 76 D HA 0.062 4.774 4.640 0.120 0.000 0.247 76 D C -0.663 175.648 176.300 0.019 0.000 1.147 76 D CA 0.532 54.537 54.000 0.007 0.000 0.879 76 D CB 1.132 41.955 40.800 0.038 0.000 1.179 76 D HN 0.230 nan 8.370 nan 0.000 0.456 77 E N 1.565 121.677 120.200 -0.147 0.000 2.166 77 E HA 0.338 4.760 4.350 0.120 0.000 0.275 77 E C -0.799 175.660 176.600 -0.234 0.000 0.941 77 E CA -0.625 55.757 56.400 -0.030 0.000 0.784 77 E CB 1.335 31.030 29.700 -0.008 0.000 1.115 77 E HN 0.339 nan 8.360 nan 0.000 0.399 78 Y N 0.572 121.049 120.300 0.296 0.000 2.562 78 Y HA 0.718 5.342 4.550 0.122 0.000 0.343 78 Y C 0.112 176.120 175.900 0.180 0.000 1.025 78 Y CA -0.714 57.500 58.100 0.190 0.000 1.082 78 Y CB 2.224 40.738 38.460 0.091 0.000 1.264 78 Y HN 0.605 nan 8.280 nan 0.000 0.478 79 A N 0.313 123.273 122.820 0.234 0.000 2.599 79 A HA 0.677 5.069 4.320 0.120 0.000 0.290 79 A C -1.865 175.766 177.584 0.079 0.000 1.101 79 A CA -0.742 51.388 52.037 0.154 0.000 0.674 79 A CB 1.070 20.129 19.000 0.098 0.000 1.277 79 A HN 0.840 nan 8.150 nan 0.000 0.419 80 c N 0.493 119.124 118.600 0.052 0.000 2.456 80 c HA 0.887 5.529 4.570 0.120 0.000 0.325 80 c C -0.085 173.991 174.090 -0.024 0.000 1.217 80 c CA -0.464 55.861 56.329 -0.007 0.000 1.687 80 c CB 0.800 43.307 42.510 -0.005 0.000 2.270 80 c HN 0.945 nan 8.230 nan 0.000 0.499 81 R N 4.503 124.964 120.500 -0.066 0.000 2.476 81 R HA 0.760 5.172 4.340 0.120 0.000 0.305 81 R C -1.968 174.262 176.300 -0.117 0.000 0.965 81 R CA -0.338 55.721 56.100 -0.068 0.000 0.867 81 R CB 1.458 31.726 30.300 -0.054 0.000 1.176 81 R HN 0.640 nan 8.270 nan 0.000 0.447 82 V N 4.319 124.169 119.914 -0.107 0.000 2.540 82 V HA 0.441 4.633 4.120 0.120 0.000 0.302 82 V C -0.636 175.395 176.094 -0.104 0.000 1.035 82 V CA -0.922 61.289 62.300 -0.148 0.000 0.873 82 V CB 1.817 33.546 31.823 -0.158 0.000 0.992 82 V HN 0.741 nan 8.190 nan 0.000 0.428 83 N N 2.299 120.933 118.700 -0.111 0.000 2.240 83 N HA 0.566 5.378 4.740 0.120 0.000 0.302 83 N C -1.338 174.164 175.510 -0.015 0.000 1.106 83 N CA -0.434 52.583 53.050 -0.055 0.000 0.778 83 N CB 1.950 40.404 38.487 -0.056 0.000 1.431 83 N HN 0.922 nan 8.380 nan 0.000 0.479 84 H N 1.086 120.093 119.070 -0.105 0.000 3.037 84 H HA 0.153 4.784 4.556 0.125 0.000 0.336 84 H C -0.070 175.236 175.328 -0.036 0.000 1.323 84 H CA -0.471 55.523 56.048 -0.091 0.000 1.159 84 H CB 1.610 31.304 29.762 -0.113 0.000 1.882 84 H HN 0.258 nan 8.280 nan 0.000 0.535 85 V N 2.642 122.221 119.914 -0.558 0.000 2.568 85 V HA -0.202 3.990 4.120 0.120 0.000 0.253 85 V C 2.021 178.063 176.094 -0.086 0.000 1.072 85 V CA 2.987 65.119 62.300 -0.280 0.000 1.084 85 V CB -0.623 31.022 31.823 -0.297 0.000 0.676 85 V HN 0.882 nan 8.190 nan 0.000 0.469 86 T N -2.079 112.513 114.554 0.064 0.000 3.113 86 T HA 0.191 4.613 4.350 0.120 0.000 0.256 86 T C 0.492 175.257 174.700 0.108 0.000 1.131 86 T CA 0.181 62.377 62.100 0.159 0.000 1.074 86 T CB -0.363 68.687 68.868 0.303 0.000 0.944 86 T HN 0.365 nan 8.240 nan 0.000 0.516 87 L N 2.101 123.373 121.223 0.083 0.000 2.313 87 L HA 0.416 4.828 4.340 0.120 0.000 0.283 87 L C 1.334 178.216 176.870 0.019 0.000 1.013 87 L CA -0.784 54.084 54.840 0.048 0.000 0.816 87 L CB 1.935 44.020 42.059 0.043 0.000 1.236 87 L HN 0.125 nan 8.230 nan 0.000 0.419 88 S N 1.309 117.018 115.700 0.015 0.000 2.453 88 S HA -0.049 4.493 4.470 0.120 0.000 0.231 88 S C 0.412 175.012 174.600 -0.001 0.000 1.005 88 S CA 0.145 58.348 58.200 0.005 0.000 0.949 88 S CB -0.188 63.016 63.200 0.006 0.000 0.774 88 S HN 0.747 nan 8.310 nan 0.000 0.510 89 Q N -0.313 119.487 119.800 -0.000 0.000 2.462 89 Q HA 0.604 5.016 4.340 0.120 0.000 0.285 89 Q C -3.540 172.455 176.000 -0.008 0.000 1.035 89 Q CA -2.620 53.180 55.803 -0.006 0.000 0.799 89 Q CB 0.682 29.417 28.738 -0.004 0.000 1.452 89 Q HN -0.099 nan 8.270 nan 0.000 0.404 90 P HA -0.009 nan 4.420 nan 0.000 0.264 90 P C -1.170 176.120 177.300 -0.017 0.000 1.183 90 P CA 0.038 63.123 63.100 -0.024 0.000 0.763 90 P CB 0.399 32.080 31.700 -0.031 0.000 0.807 91 K N 3.923 124.310 120.400 -0.021 0.000 2.213 91 K HA 0.444 4.836 4.320 0.120 0.000 0.270 91 K C -1.001 175.591 176.600 -0.013 0.000 1.002 91 K CA -0.161 56.119 56.287 -0.011 0.000 0.868 91 K CB 0.106 32.601 32.500 -0.009 0.000 1.093 91 K HN 0.326 nan 8.250 nan 0.000 0.454 92 I N 5.072 125.643 120.570 0.001 0.000 2.389 92 I HA 0.311 4.552 4.170 0.120 0.000 0.288 92 I C -0.894 175.241 176.117 0.029 0.000 0.999 92 I CA -1.276 60.030 61.300 0.010 0.000 1.129 92 I CB 1.883 39.889 38.000 0.010 0.000 1.288 92 I HN 0.259 nan 8.210 nan 0.000 0.444 93 V N 6.694 126.634 119.914 0.045 0.000 2.448 93 V HA 0.333 4.524 4.120 0.120 0.000 0.295 93 V C 0.054 176.212 176.094 0.107 0.000 1.025 93 V CA -0.929 61.414 62.300 0.073 0.000 0.859 93 V CB 1.730 33.603 31.823 0.084 0.000 0.988 93 V HN 0.630 nan 8.190 nan 0.000 0.431 94 K N 3.195 123.663 120.400 0.114 0.000 2.174 94 K HA 0.224 4.615 4.320 0.120 0.000 0.275 94 K C -0.607 176.133 176.600 0.233 0.000 1.015 94 K CA -0.485 55.894 56.287 0.153 0.000 0.933 94 K CB 1.259 33.821 32.500 0.102 0.000 1.025 94 K HN 0.678 nan 8.250 nan 0.000 0.463 95 W N 4.334 125.698 121.300 0.106 0.000 2.303 95 W HA 0.012 4.743 4.660 0.119 0.000 0.318 95 W C -0.396 176.203 176.519 0.133 0.000 1.362 95 W CA 0.105 57.528 57.345 0.129 0.000 1.234 95 W CB 0.356 29.909 29.460 0.155 0.000 1.248 95 W HN 0.445 nan 8.180 nan 0.000 0.546 96 D N 5.904 126.075 120.400 -0.381 0.000 2.492 96 D HA 0.147 4.859 4.640 0.120 0.000 0.248 96 D C 1.253 177.077 176.300 -0.793 0.000 1.101 96 D CA -0.592 53.093 54.000 -0.525 0.000 0.840 96 D CB 1.300 41.990 40.800 -0.183 0.000 1.209 96 D HN 0.682 nan 8.370 nan 0.000 0.524 97 R N 2.321 122.227 120.500 -0.990 0.000 2.293 97 R HA -0.074 4.337 4.340 0.120 0.000 0.219 97 R C 0.160 176.388 176.300 -0.120 0.000 1.091 97 R CA 0.833 56.583 56.100 -0.584 0.000 1.004 97 R CB 0.063 30.082 30.300 -0.468 0.000 0.865 97 R HN 0.111 nan 8.270 nan 0.000 0.469 98 D N 0.278 120.600 120.400 -0.129 0.000 2.615 98 D HA 0.274 4.986 4.640 0.120 0.000 0.236 98 D C -0.374 175.923 176.300 -0.005 0.000 1.233 98 D CA -0.069 53.912 54.000 -0.031 0.000 0.829 98 D CB 0.272 41.051 40.800 -0.035 0.000 1.024 98 D HN 0.196 nan 8.370 nan 0.000 0.490 99 M N 0.000 119.615 119.600 0.024 0.000 2.572 99 M HA 0.000 4.552 4.480 0.120 0.000 0.227 99 M CA 0.000 55.332 55.300 0.054 0.000 0.988 99 M CB 0.000 32.624 32.600 0.039 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411