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 3czf_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 0.000 176.309 176.300 0.015 0.000 1.140 0 M CA 0.000 55.302 55.300 0.003 0.000 0.988 0 M CB 0.000 32.607 32.600 0.012 0.000 1.302 1 I N 3.889 124.461 120.570 0.004 0.000 2.556 1 I HA 0.203 4.374 4.170 0.000 0.000 0.284 1 I C -0.017 176.132 176.117 0.054 0.000 1.114 1 I CA 0.378 61.689 61.300 0.018 0.000 1.418 1 I CB 0.919 38.917 38.000 -0.003 0.000 1.394 1 I HN 0.740 nan 8.210 nan 0.000 0.552 2 Q N 6.126 125.982 119.800 0.093 0.000 2.387 2 Q HA 0.625 4.965 4.340 0.000 0.000 0.273 2 Q C -0.812 175.297 176.000 0.183 0.000 1.089 2 Q CA -0.922 54.985 55.803 0.174 0.000 0.824 2 Q CB 2.891 31.728 28.738 0.166 0.000 1.367 2 Q HN 0.463 nan 8.270 nan 0.000 0.443 3 R N 0.550 121.207 120.500 0.262 0.000 2.532 3 R HA 0.374 4.715 4.340 0.000 0.000 0.297 3 R C -0.875 175.544 176.300 0.199 0.000 0.984 3 R CA -0.542 55.680 56.100 0.203 0.000 0.884 3 R CB 2.229 32.642 30.300 0.189 0.000 1.182 3 R HN 0.467 nan 8.270 nan 0.000 0.442 4 T N 4.005 118.634 114.554 0.125 0.000 2.913 4 T HA 0.268 4.618 4.350 0.000 0.000 0.297 4 T C -2.134 172.561 174.700 -0.009 0.000 1.029 4 T CA -1.591 60.535 62.100 0.042 0.000 1.104 4 T CB 0.709 69.618 68.868 0.068 0.000 0.964 4 T HN 0.309 nan 8.240 nan 0.000 0.532 5 P HA 0.216 nan 4.420 nan 0.000 0.271 5 P C -0.599 176.701 177.300 0.001 0.000 1.216 5 P CA -0.507 62.564 63.100 -0.048 0.000 0.776 5 P CB 0.522 32.039 31.700 -0.304 0.000 0.881 6 K N 2.897 123.328 120.400 0.052 0.000 2.237 6 K HA 0.423 4.743 4.320 0.000 0.000 0.270 6 K C 0.284 176.905 176.600 0.034 0.000 1.015 6 K CA -0.312 56.002 56.287 0.045 0.000 0.949 6 K CB 0.463 32.999 32.500 0.061 0.000 0.976 6 K HN 0.495 nan 8.250 nan 0.000 0.472 7 I N 2.148 122.752 120.570 0.056 0.000 2.534 7 I HA 0.203 4.373 4.170 0.000 0.000 0.288 7 I C -0.429 175.777 176.117 0.149 0.000 1.077 7 I CA -0.582 60.767 61.300 0.082 0.000 1.051 7 I CB 2.030 40.056 38.000 0.043 0.000 1.234 7 I HN 0.262 nan 8.210 nan 0.000 0.425 8 Q N 5.083 125.034 119.800 0.251 0.000 2.356 8 Q HA 0.679 5.019 4.340 0.000 0.000 0.270 8 Q C -1.398 174.879 176.000 0.462 0.000 1.058 8 Q CA -0.915 55.086 55.803 0.330 0.000 0.802 8 Q CB 3.697 32.618 28.738 0.305 0.000 1.303 8 Q HN 0.393 nan 8.270 nan 0.000 0.444 9 V N 3.457 123.627 119.914 0.426 0.000 2.448 9 V HA 0.642 4.762 4.120 0.000 0.000 0.295 9 V C -1.068 175.355 176.094 0.548 0.000 1.025 9 V CA -0.655 61.855 62.300 0.350 0.000 0.859 9 V CB 0.459 32.444 31.823 0.271 0.000 0.988 9 V HN 0.774 nan 8.190 nan 0.000 0.431 10 Y N 1.617 122.053 120.300 0.225 0.000 2.741 10 Y HA 0.750 5.300 4.550 0.001 0.000 0.339 10 Y C -0.413 175.550 175.900 0.105 0.000 1.226 10 Y CA -1.231 57.060 58.100 0.318 0.000 1.072 10 Y CB 0.889 39.481 38.460 0.219 0.000 1.331 10 Y HN 0.556 nan 8.280 nan 0.000 0.453 11 S N 0.726 116.625 115.700 0.332 0.000 2.651 11 S HA 0.472 4.942 4.470 0.000 0.000 0.291 11 S C 0.706 175.413 174.600 0.178 0.000 1.141 11 S CA -0.539 57.749 58.200 0.148 0.000 1.027 11 S CB 2.251 65.673 63.200 0.369 0.000 1.043 11 S HN 1.028 nan 8.310 nan 0.000 0.530 12 R N 0.525 121.056 120.500 0.052 0.000 2.081 12 R HA -0.046 4.295 4.340 0.000 0.000 0.235 12 R C 0.063 176.226 176.300 -0.228 0.000 1.131 12 R CA 1.200 57.221 56.100 -0.131 0.000 0.960 12 R CB -0.144 29.980 30.300 -0.293 0.000 0.856 12 R HN 0.771 nan 8.270 nan 0.000 0.436 13 H N -0.474 118.706 119.070 0.184 0.000 2.621 13 H HA 0.345 4.901 4.556 -0.001 0.000 0.360 13 H C -2.360 173.073 175.328 0.175 0.000 1.163 13 H CA -2.894 53.242 56.048 0.147 0.000 1.194 13 H CB 1.284 31.115 29.762 0.116 0.000 1.649 13 H HN 0.014 nan 8.280 nan 0.000 0.532 14 P HA 0.008 nan 4.420 nan 0.000 0.264 14 P C -0.494 176.940 177.300 0.222 0.000 1.183 14 P CA 0.070 63.301 63.100 0.219 0.000 0.763 14 P CB 0.341 32.130 31.700 0.148 0.000 0.807 15 A N 3.811 126.790 122.820 0.265 0.000 2.488 15 A HA 0.176 4.496 4.320 0.000 0.000 0.249 15 A C 0.132 177.799 177.584 0.137 0.000 1.083 15 A CA 0.129 52.319 52.037 0.256 0.000 0.768 15 A CB -0.130 19.139 19.000 0.449 0.000 1.017 15 A HN 0.547 nan 8.150 nan 0.000 0.496 16 E N 2.471 122.715 120.200 0.073 0.000 2.244 16 E HA 0.161 4.511 4.350 0.000 0.000 0.260 16 E C -1.125 175.478 176.600 0.005 0.000 0.884 16 E CA -1.042 55.380 56.400 0.036 0.000 0.777 16 E CB 1.277 30.988 29.700 0.017 0.000 1.197 16 E HN 0.690 nan 8.360 nan 0.000 0.416 17 N N 1.126 119.839 118.700 0.021 0.000 2.412 17 N HA 0.024 4.764 4.740 0.000 0.000 0.258 17 N C 1.105 176.604 175.510 -0.018 0.000 1.236 17 N CA 1.457 54.513 53.050 0.010 0.000 0.882 17 N CB 0.909 39.414 38.487 0.031 0.000 1.066 17 N HN 0.940 nan 8.380 nan 0.000 0.465 18 G N 0.920 109.695 108.800 -0.041 0.000 2.179 18 G HA2 -0.303 3.657 3.960 0.000 0.000 0.260 18 G HA3 -0.303 3.657 3.960 0.000 0.000 0.260 18 G C 0.197 175.056 174.900 -0.069 0.000 0.977 18 G CA 0.445 45.517 45.100 -0.047 0.000 0.641 18 G HN 0.641 nan 8.290 nan 0.000 0.533 19 K N 1.033 121.379 120.400 -0.091 0.000 2.274 19 K HA 0.586 4.906 4.320 0.000 0.000 0.262 19 K C 0.567 177.076 176.600 -0.153 0.000 0.961 19 K CA -0.066 56.164 56.287 -0.095 0.000 0.833 19 K CB 1.150 33.610 32.500 -0.068 0.000 1.102 19 K HN 0.143 nan 8.250 nan 0.000 0.436 20 S N 3.119 118.737 115.700 -0.137 0.000 2.558 20 S HA 0.049 4.519 4.470 0.000 0.000 0.288 20 S C -0.253 174.271 174.600 -0.128 0.000 1.318 20 S CA 0.053 58.150 58.200 -0.171 0.000 1.056 20 S CB 0.203 63.327 63.200 -0.127 0.000 0.853 20 S HN 0.811 nan 8.310 nan 0.000 0.505 21 N N 1.364 119.963 118.700 -0.167 0.000 3.364 21 N HA 0.479 5.219 4.740 0.000 0.000 0.294 21 N C -2.125 173.389 175.510 0.007 0.000 1.562 21 N CA -0.559 52.527 53.050 0.060 0.000 0.862 21 N CB 0.669 39.141 38.487 -0.026 0.000 1.691 21 N HN 0.513 nan 8.380 nan 0.000 0.572 22 F N 0.805 120.892 119.950 0.229 0.000 2.540 22 F HA 0.517 5.043 4.527 -0.001 0.000 0.317 22 F C -0.154 175.567 175.800 -0.133 0.000 1.104 22 F CA -0.751 57.307 58.000 0.097 0.000 0.913 22 F CB 1.644 40.641 39.000 -0.006 0.000 1.170 22 F HN 0.226 nan 8.300 nan 0.000 0.450 23 L N 4.897 125.881 121.223 -0.398 0.000 2.264 23 L HA 0.530 4.870 4.340 0.000 0.000 0.289 23 L C -0.950 175.664 176.870 -0.427 0.000 1.044 23 L CA -0.198 54.081 54.840 -0.936 0.000 0.807 23 L CB 0.359 41.467 42.059 -1.586 0.000 1.192 23 L HN 0.450 nan 8.230 nan 0.000 0.425 24 N N 3.630 122.025 118.700 -0.509 0.000 2.361 24 N HA 0.430 5.170 4.740 0.000 0.000 0.302 24 N C -1.442 173.856 175.510 -0.354 0.000 1.074 24 N CA -0.326 52.459 53.050 -0.440 0.000 0.850 24 N CB 1.908 39.845 38.487 -0.917 0.000 1.228 24 N HN 0.624 nan 8.380 nan 0.000 0.491 25 c N 3.512 122.093 118.600 -0.031 0.000 2.344 25 c HA 0.444 5.014 4.570 0.000 0.000 0.326 25 c C -1.081 173.209 174.090 0.334 0.000 1.201 25 c CA -0.747 55.656 56.329 0.124 0.000 1.410 25 c CB -1.196 41.358 42.510 0.073 0.000 2.070 25 c HN 0.672 nan 8.230 nan 0.000 0.445 26 Y N 6.674 127.144 120.300 0.283 0.000 2.353 26 Y HA 0.591 5.142 4.550 0.001 0.000 0.340 26 Y C -0.122 175.947 175.900 0.281 0.000 0.972 26 Y CA -0.632 57.669 58.100 0.334 0.000 1.157 26 Y CB 1.295 40.000 38.460 0.409 0.000 1.157 26 Y HN 0.672 nan 8.280 nan 0.000 0.495 27 V N 3.618 123.529 119.914 -0.005 0.000 2.459 27 V HA 0.944 5.064 4.120 0.000 0.000 0.295 27 V C -0.548 175.547 176.094 0.001 0.000 1.029 27 V CA -0.283 62.001 62.300 -0.027 0.000 0.874 27 V CB 0.872 32.661 31.823 -0.056 0.000 0.985 27 V HN 0.849 nan 8.190 nan 0.000 0.438 28 S N 1.763 117.508 115.700 0.074 0.000 2.625 28 S HA 0.839 5.309 4.470 0.000 0.000 0.271 28 S C 0.555 175.283 174.600 0.213 0.000 1.161 28 S CA -0.002 58.251 58.200 0.088 0.000 0.820 28 S CB 1.226 64.279 63.200 -0.246 0.000 1.137 28 S HN 2.651 nan 8.310 nan 0.000 0.470 29 G N 0.387 109.251 108.800 0.107 0.000 2.160 29 G HA2 -0.172 3.788 3.960 0.000 0.000 0.251 29 G HA3 -0.172 3.788 3.960 0.000 0.000 0.251 29 G C -0.267 174.722 174.900 0.148 0.000 1.008 29 G CA 0.613 45.771 45.100 0.098 0.000 0.724 29 G HN 1.691 nan 8.290 nan 0.000 0.514 30 F N -0.975 119.031 119.950 0.093 0.000 2.523 30 F HA 0.924 5.451 4.527 -0.000 0.000 0.329 30 F C 0.008 175.985 175.800 0.296 0.000 1.061 30 F CA -1.966 56.071 58.000 0.062 0.000 0.967 30 F CB 1.529 40.397 39.000 -0.219 0.000 1.218 30 F HN 0.157 nan 8.300 nan 0.000 0.480 31 H N 1.196 120.521 119.070 0.425 0.000 3.086 31 H HA 0.328 4.884 4.556 -0.000 0.000 0.353 31 H C -2.957 172.655 175.328 0.473 0.000 1.134 31 H CA -1.406 54.910 56.048 0.445 0.000 1.248 31 H CB 3.179 33.086 29.762 0.242 0.000 1.878 31 H HN 0.473 nan 8.280 nan 0.000 0.527 32 P HA 0.024 nan 4.420 nan 0.000 0.286 32 P C 0.674 178.112 177.300 0.231 0.000 1.293 32 P CA -0.116 63.146 63.100 0.270 0.000 0.770 32 P CB 0.893 32.680 31.700 0.144 0.000 1.206 33 S N -2.371 113.205 115.700 -0.206 0.000 2.496 33 S HA -0.027 4.443 4.470 0.000 0.000 0.224 33 S C 0.435 175.045 174.600 0.016 0.000 0.996 33 S CA 0.036 58.003 58.200 -0.390 0.000 0.927 33 S CB -0.884 61.556 63.200 -1.266 0.000 0.774 33 S HN 0.377 nan 8.310 nan 0.000 0.524 34 D N 1.861 122.253 120.400 -0.012 0.000 2.472 34 D HA 0.292 4.932 4.640 0.000 0.000 0.248 34 D C -0.353 175.965 176.300 0.031 0.000 1.174 34 D CA 0.646 54.633 54.000 -0.023 0.000 0.883 34 D CB 0.703 41.460 40.800 -0.070 0.000 1.149 34 D HN 0.394 nan 8.370 nan 0.000 0.488 35 I N 0.753 121.314 120.570 -0.015 0.000 2.842 35 I HA 0.137 4.307 4.170 0.000 0.000 0.297 35 I C -1.508 174.547 176.117 -0.102 0.000 1.380 35 I CA -0.673 60.581 61.300 -0.077 0.000 1.018 35 I CB 2.718 40.544 38.000 -0.289 0.000 1.311 35 I HN 0.176 nan 8.210 nan 0.000 0.439 36 E N 5.828 125.944 120.200 -0.141 0.000 2.191 36 E HA 0.655 5.006 4.350 0.000 0.000 0.263 36 E C -1.970 174.465 176.600 -0.275 0.000 0.881 36 E CA -0.610 55.695 56.400 -0.158 0.000 0.757 36 E CB 1.990 31.627 29.700 -0.107 0.000 1.147 36 E HN 0.390 nan 8.360 nan 0.000 0.414 37 V N 4.322 123.968 119.914 -0.447 0.000 2.577 37 V HA 0.355 4.475 4.120 0.000 0.000 0.303 37 V C -0.793 175.042 176.094 -0.431 0.000 1.042 37 V CA -0.947 60.984 62.300 -0.615 0.000 0.872 37 V CB 1.960 32.983 31.823 -1.333 0.000 0.998 37 V HN 0.720 nan 8.190 nan 0.000 0.423 38 D N 3.645 123.895 120.400 -0.249 0.000 2.248 38 D HA 0.635 5.275 4.640 0.000 0.000 0.246 38 D C -0.586 175.652 176.300 -0.103 0.000 1.027 38 D CA -0.246 53.674 54.000 -0.133 0.000 0.853 38 D CB 2.515 43.267 40.800 -0.079 0.000 1.243 38 D HN 0.314 nan 8.370 nan 0.000 0.462 39 L N 1.799 122.990 121.223 -0.052 0.000 2.309 39 L HA 0.514 4.854 4.340 0.000 0.000 0.282 39 L C -0.320 176.554 176.870 0.008 0.000 1.036 39 L CA -0.737 54.089 54.840 -0.024 0.000 0.806 39 L CB 1.105 43.146 42.059 -0.031 0.000 1.220 39 L HN 0.108 nan 8.230 nan 0.000 0.429 40 L N 3.411 124.655 121.223 0.034 0.000 2.362 40 L HA 0.558 4.898 4.340 0.000 0.000 0.271 40 L C -0.417 176.472 176.870 0.031 0.000 1.002 40 L CA -0.672 54.183 54.840 0.025 0.000 0.818 40 L CB 2.239 44.303 42.059 0.007 0.000 1.298 40 L HN 0.523 nan 8.230 nan 0.000 0.420 41 K N 3.266 123.640 120.400 -0.044 0.000 2.450 41 K HA 0.286 4.606 4.320 0.000 0.000 0.257 41 K C -0.437 176.047 176.600 -0.193 0.000 0.953 41 K CA -0.475 55.663 56.287 -0.247 0.000 0.844 41 K CB 0.694 33.116 32.500 -0.130 0.000 1.103 41 K HN 0.646 nan 8.250 nan 0.000 0.429 42 N N 3.276 121.838 118.700 -0.230 0.000 2.727 42 N HA -0.222 4.518 4.740 0.000 0.000 0.249 42 N C 0.537 176.006 175.510 -0.068 0.000 1.048 42 N CA 1.518 54.494 53.050 -0.123 0.000 0.714 42 N CB -1.236 37.186 38.487 -0.107 0.000 0.959 42 N HN 1.118 nan 8.380 nan 0.000 0.544 43 G N -1.183 107.585 108.800 -0.055 0.000 2.199 43 G HA2 -0.320 3.640 3.960 0.000 0.000 0.254 43 G HA3 -0.320 3.640 3.960 0.000 0.000 0.254 43 G C -0.188 174.698 174.900 -0.025 0.000 0.982 43 G CA 0.667 45.750 45.100 -0.029 0.000 0.632 43 G HN 0.567 nan 8.290 nan 0.000 0.529 44 E N 0.203 120.385 120.200 -0.030 0.000 2.191 44 E HA 0.463 4.813 4.350 0.000 0.000 0.274 44 E C 0.364 176.957 176.600 -0.011 0.000 0.948 44 E CA -0.970 55.419 56.400 -0.019 0.000 0.802 44 E CB 1.481 31.170 29.700 -0.019 0.000 1.137 44 E HN 0.295 nan 8.360 nan 0.000 0.397 45 R N 3.066 123.561 120.500 -0.008 0.000 2.484 45 R HA 0.088 4.428 4.340 0.000 0.000 0.293 45 R C -0.299 176.005 176.300 0.007 0.000 1.023 45 R CA -0.073 56.025 56.100 -0.004 0.000 1.037 45 R CB 0.223 30.518 30.300 -0.007 0.000 0.951 45 R HN 0.500 nan 8.270 nan 0.000 0.418 46 I N 4.382 124.962 120.570 0.016 0.000 2.496 46 I HA 0.015 4.185 4.170 0.000 0.000 0.285 46 I C 0.640 176.766 176.117 0.015 0.000 1.080 46 I CA 0.251 61.567 61.300 0.026 0.000 1.404 46 I CB 1.012 39.037 38.000 0.042 0.000 1.403 46 I HN 0.542 nan 8.210 nan 0.000 0.539 47 E N 5.873 126.081 120.200 0.014 0.000 2.349 47 E HA 0.194 4.544 4.350 0.000 0.000 0.265 47 E C -0.183 176.419 176.600 0.004 0.000 1.064 47 E CA -0.653 55.752 56.400 0.009 0.000 0.886 47 E CB 0.586 30.291 29.700 0.007 0.000 1.036 47 E HN 0.382 nan 8.360 nan 0.000 0.413 48 K N -0.724 119.676 120.400 0.001 0.000 3.129 48 K HA -0.168 4.152 4.320 0.000 0.000 0.273 48 K C -0.545 176.032 176.600 -0.037 0.000 1.123 48 K CA -0.041 56.238 56.287 -0.014 0.000 0.800 48 K CB -1.796 30.696 32.500 -0.013 0.000 1.238 48 K HN 0.221 nan 8.250 nan 0.000 0.492 49 V N 1.875 121.777 119.914 -0.021 0.000 2.673 49 V HA -0.039 4.081 4.120 0.000 0.000 0.303 49 V C 1.147 177.168 176.094 -0.122 0.000 1.046 49 V CA 0.470 62.740 62.300 -0.050 0.000 1.126 49 V CB 0.899 32.745 31.823 0.039 0.000 0.934 49 V HN 0.135 nan 8.190 nan 0.000 0.487 50 E N 3.304 123.274 120.200 -0.384 0.000 2.250 50 E HA 0.562 4.912 4.350 0.000 0.000 0.265 50 E C -0.871 175.334 176.600 -0.657 0.000 1.033 50 E CA -0.475 55.557 56.400 -0.614 0.000 0.888 50 E CB 2.078 31.226 29.700 -0.920 0.000 1.151 50 E HN 0.980 nan 8.360 nan 0.000 0.412 51 H N -3.026 115.771 119.070 -0.455 0.000 3.016 51 H HA 0.410 4.966 4.556 -0.000 0.000 0.362 51 H C -0.532 174.742 175.328 -0.090 0.000 1.233 51 H CA -0.938 54.866 56.048 -0.407 0.000 1.124 51 H CB 0.542 29.704 29.762 -1.000 0.000 1.850 51 H HN 0.374 nan 8.280 nan 0.000 0.549 52 S N 0.491 116.296 115.700 0.174 0.000 2.608 52 S HA 0.137 4.607 4.470 0.000 0.000 0.261 52 S C -0.290 174.415 174.600 0.174 0.000 1.314 52 S CA -0.680 57.619 58.200 0.164 0.000 0.992 52 S CB 0.431 63.746 63.200 0.192 0.000 0.935 52 S HN 0.663 nan 8.310 nan 0.000 0.564 53 D N 0.815 121.276 120.400 0.102 0.000 2.304 53 D HA 0.233 4.873 4.640 0.000 0.000 0.250 53 D C 0.078 176.405 176.300 0.044 0.000 1.107 53 D CA -0.423 53.626 54.000 0.082 0.000 0.885 53 D CB 0.809 41.635 40.800 0.043 0.000 1.192 53 D HN 0.486 nan 8.370 nan 0.000 0.436 54 L N 2.136 123.381 121.223 0.038 0.000 2.640 54 L HA 0.002 4.342 4.340 0.000 0.000 0.280 54 L C 0.224 177.082 176.870 -0.020 0.000 1.229 54 L CA 1.110 55.955 54.840 0.007 0.000 0.919 54 L CB 0.024 42.082 42.059 -0.002 0.000 1.168 54 L HN 0.275 nan 8.230 nan 0.000 0.496 55 S N 3.724 119.312 115.700 -0.187 0.000 2.720 55 S HA 0.894 5.364 4.470 0.000 0.000 0.287 55 S C -1.136 173.227 174.600 -0.395 0.000 1.168 55 S CA -0.451 57.531 58.200 -0.364 0.000 0.832 55 S CB 0.958 63.842 63.200 -0.526 0.000 1.166 55 S HN 0.539 nan 8.310 nan 0.000 0.493 56 F N -0.675 119.082 119.950 -0.322 0.000 2.662 56 F HA 0.830 5.357 4.527 0.000 0.000 0.312 56 F C -0.283 175.561 175.800 0.074 0.000 1.113 56 F CA -0.910 56.967 58.000 -0.204 0.000 0.951 56 F CB 0.864 39.652 39.000 -0.352 0.000 1.344 56 F HN 0.389 nan 8.300 nan 0.000 0.462 57 S N 0.516 116.418 115.700 0.336 0.000 2.713 57 S HA 0.325 4.795 4.470 0.000 0.000 0.277 57 S C 0.884 175.509 174.600 0.041 0.000 1.168 57 S CA -0.893 57.418 58.200 0.184 0.000 0.994 57 S CB 1.299 64.579 63.200 0.133 0.000 1.054 57 S HN 0.709 nan 8.310 nan 0.000 0.555 58 K N 0.996 121.349 120.400 -0.078 0.000 2.147 58 K HA -0.138 4.182 4.320 0.000 0.000 0.205 58 K C 0.984 177.342 176.600 -0.403 0.000 1.049 58 K CA 1.561 57.708 56.287 -0.234 0.000 0.936 58 K CB -0.260 32.139 32.500 -0.168 0.000 0.722 58 K HN 0.632 nan 8.250 nan 0.000 0.446 59 D N -1.368 118.895 120.400 -0.228 0.000 2.336 59 D HA -0.138 4.502 4.640 0.000 0.000 0.229 59 D C -0.092 176.162 176.300 -0.077 0.000 1.061 59 D CA 0.026 53.916 54.000 -0.183 0.000 0.875 59 D CB -0.411 40.362 40.800 -0.045 0.000 0.904 59 D HN 0.427 nan 8.370 nan 0.000 0.525 60 W N -0.207 121.046 121.300 -0.079 0.000 1.277 60 W HA -0.293 4.367 4.660 0.001 0.000 0.236 60 W C 0.503 176.780 176.519 -0.404 0.000 0.973 60 W CA 0.457 57.622 57.345 -0.300 0.000 0.390 60 W CB -2.333 26.913 29.460 -0.356 0.000 1.977 60 W HN 0.193 nan 8.180 nan 0.000 1.223 61 S N 0.998 116.683 115.700 -0.025 0.000 2.576 61 S HA 0.530 5.000 4.470 0.000 0.000 0.276 61 S C -0.206 174.212 174.600 -0.303 0.000 1.339 61 S CA -0.462 57.674 58.200 -0.108 0.000 1.039 61 S CB 0.750 63.959 63.200 0.015 0.000 0.902 61 S HN 0.067 nan 8.310 nan 0.000 0.516 62 F N 1.628 121.367 119.950 -0.352 0.000 2.370 62 F HA 0.574 5.101 4.527 -0.000 0.000 0.324 62 F C 0.223 175.664 175.800 -0.599 0.000 1.116 62 F CA -0.623 57.015 58.000 -0.603 0.000 1.123 62 F CB 0.843 39.228 39.000 -1.025 0.000 1.238 62 F HN 0.756 nan 8.300 nan 0.000 0.536 63 Y N -0.334 119.930 120.300 -0.062 0.000 2.534 63 Y HA 0.845 5.395 4.550 0.001 0.000 0.345 63 Y C -2.036 174.004 175.900 0.234 0.000 1.031 63 Y CA -1.864 56.273 58.100 0.061 0.000 1.022 63 Y CB 1.169 39.649 38.460 0.034 0.000 1.292 63 Y HN 0.471 nan 8.280 nan 0.000 0.459 64 L N 3.419 124.920 121.223 0.462 0.000 2.466 64 L HA 0.549 4.889 4.340 0.000 0.000 0.258 64 L C -1.708 175.463 176.870 0.502 0.000 0.973 64 L CA -1.091 53.992 54.840 0.405 0.000 0.826 64 L CB 2.625 44.895 42.059 0.350 0.000 1.372 64 L HN 0.735 nan 8.230 nan 0.000 0.409 65 L N 1.951 123.441 121.223 0.444 0.000 2.305 65 L HA 0.556 4.896 4.340 0.000 0.000 0.284 65 L C -1.383 175.685 176.870 0.330 0.000 1.013 65 L CA 0.013 55.135 54.840 0.470 0.000 0.819 65 L CB 1.058 43.344 42.059 0.378 0.000 1.227 65 L HN 0.259 nan 8.230 nan 0.000 0.417 66 Y N 5.329 125.808 120.300 0.299 0.000 2.387 66 Y HA 0.638 5.188 4.550 -0.000 0.000 0.336 66 Y C -0.622 175.402 175.900 0.207 0.000 1.067 66 Y CA -0.173 58.048 58.100 0.202 0.000 1.114 66 Y CB 1.496 40.006 38.460 0.084 0.000 1.208 66 Y HN 0.587 nan 8.280 nan 0.000 0.458 67 Y N -0.972 119.409 120.300 0.136 0.000 2.592 67 Y HA 0.752 5.302 4.550 0.001 0.000 0.334 67 Y C -1.047 174.917 175.900 0.105 0.000 1.136 67 Y CA -1.250 56.890 58.100 0.066 0.000 1.042 67 Y CB 1.762 40.243 38.460 0.036 0.000 1.325 67 Y HN 0.543 nan 8.280 nan 0.000 0.457 68 T N 0.943 115.621 114.554 0.206 0.000 2.942 68 T HA 0.328 4.678 4.350 0.000 0.000 0.327 68 T C -1.530 173.176 174.700 0.009 0.000 1.360 68 T CA -0.731 61.431 62.100 0.102 0.000 1.055 68 T CB 1.420 70.271 68.868 -0.028 0.000 1.261 68 T HN 0.812 nan 8.240 nan 0.000 0.485 69 E N 2.379 122.451 120.200 -0.213 0.000 2.413 69 E HA 0.494 4.844 4.350 0.000 0.000 0.263 69 E C -0.423 176.088 176.600 -0.148 0.000 1.015 69 E CA 0.080 56.151 56.400 -0.550 0.000 0.916 69 E CB 0.456 29.864 29.700 -0.485 0.000 0.947 69 E HN 0.499 nan 8.360 nan 0.000 0.440 70 F N -1.548 118.144 119.950 -0.430 0.000 2.668 70 F HA 0.528 5.055 4.527 -0.001 0.000 0.309 70 F C -1.086 174.539 175.800 -0.292 0.000 1.117 70 F CA -1.039 56.750 58.000 -0.352 0.000 0.951 70 F CB 1.792 40.451 39.000 -0.567 0.000 1.323 70 F HN 0.072 nan 8.300 nan 0.000 0.451 71 T N 3.743 118.034 114.554 -0.437 0.000 2.912 71 T HA 0.366 4.716 4.350 0.000 0.000 0.326 71 T C -2.744 171.675 174.700 -0.467 0.000 1.080 71 T CA -1.244 60.577 62.100 -0.466 0.000 1.000 71 T CB 1.036 69.788 68.868 -0.192 0.000 1.008 71 T HN 0.372 nan 8.240 nan 0.000 0.473 72 P HA 0.272 nan 4.420 nan 0.000 0.271 72 P C -0.122 177.177 177.300 -0.001 0.000 1.218 72 P CA -0.135 62.797 63.100 -0.280 0.000 0.780 72 P CB 0.705 32.285 31.700 -0.200 0.000 0.901 73 T N -2.839 111.813 114.554 0.164 0.000 2.831 73 T HA 0.259 4.609 4.350 0.000 0.000 0.287 73 T C 1.005 175.794 174.700 0.148 0.000 1.070 73 T CA -0.658 61.513 62.100 0.120 0.000 1.010 73 T CB 1.575 70.504 68.868 0.101 0.000 1.264 73 T HN 0.392 nan 8.240 nan 0.000 0.532 74 E N -0.016 120.241 120.200 0.094 0.000 2.077 74 E HA -0.127 4.223 4.350 0.000 0.000 0.193 74 E C 1.328 177.981 176.600 0.088 0.000 0.989 74 E CA 0.972 57.420 56.400 0.080 0.000 0.800 74 E CB 0.107 29.837 29.700 0.049 0.000 0.746 74 E HN 0.400 nan 8.360 nan 0.000 0.452 75 K N 0.372 120.822 120.400 0.084 0.000 2.370 75 K HA 0.100 4.420 4.320 0.000 0.000 0.194 75 K C -0.161 176.479 176.600 0.067 0.000 1.070 75 K CA 0.052 56.378 56.287 0.064 0.000 0.998 75 K CB 0.383 32.907 32.500 0.039 0.000 0.911 75 K HN 0.073 nan 8.250 nan 0.000 0.533 76 D N 2.628 123.086 120.400 0.098 0.000 2.389 76 D HA 0.049 4.689 4.640 0.000 0.000 0.247 76 D C -0.243 176.083 176.300 0.044 0.000 1.128 76 D CA 0.480 54.495 54.000 0.025 0.000 0.884 76 D CB 0.887 41.716 40.800 0.048 0.000 1.194 76 D HN 0.035 nan 8.370 nan 0.000 0.441 77 E N 1.523 121.654 120.200 -0.116 0.000 2.166 77 E HA 0.329 4.679 4.350 0.000 0.000 0.275 77 E C -0.819 175.662 176.600 -0.199 0.000 0.941 77 E CA -0.586 55.808 56.400 -0.010 0.000 0.784 77 E CB 1.241 30.943 29.700 0.004 0.000 1.115 77 E HN 0.335 nan 8.360 nan 0.000 0.399 78 Y N 0.852 121.321 120.300 0.280 0.000 2.509 78 Y HA 0.743 5.293 4.550 0.000 0.000 0.341 78 Y C 0.159 176.170 175.900 0.185 0.000 1.038 78 Y CA -0.729 57.484 58.100 0.189 0.000 1.089 78 Y CB 2.199 40.729 38.460 0.117 0.000 1.241 78 Y HN 0.604 nan 8.280 nan 0.000 0.468 79 A N 0.341 123.302 122.820 0.235 0.000 2.599 79 A HA 0.672 4.992 4.320 0.000 0.000 0.290 79 A C -1.935 175.697 177.584 0.081 0.000 1.101 79 A CA -0.741 51.390 52.037 0.157 0.000 0.674 79 A CB 1.071 20.131 19.000 0.100 0.000 1.277 79 A HN 0.826 nan 8.150 nan 0.000 0.419 80 c N 0.433 119.065 118.600 0.055 0.000 2.455 80 c HA 0.864 5.434 4.570 0.000 0.000 0.320 80 c C -0.098 173.979 174.090 -0.021 0.000 1.226 80 c CA -0.447 55.881 56.329 -0.002 0.000 1.569 80 c CB 0.722 43.235 42.510 0.005 0.000 2.200 80 c HN 0.929 nan 8.230 nan 0.000 0.491 81 R N 4.372 124.836 120.500 -0.061 0.000 2.437 81 R HA 0.780 5.120 4.340 0.000 0.000 0.310 81 R C -1.736 174.495 176.300 -0.115 0.000 0.955 81 R CA -0.338 55.722 56.100 -0.066 0.000 0.851 81 R CB 1.416 31.683 30.300 -0.055 0.000 1.161 81 R HN 0.648 nan 8.270 nan 0.000 0.446 82 V N 4.346 124.199 119.914 -0.103 0.000 2.487 82 V HA 0.388 4.508 4.120 0.000 0.000 0.298 82 V C -0.668 175.367 176.094 -0.097 0.000 1.028 82 V CA -0.958 61.258 62.300 -0.140 0.000 0.860 82 V CB 1.713 33.449 31.823 -0.146 0.000 0.991 82 V HN 0.727 nan 8.190 nan 0.000 0.427 83 N N 2.598 121.237 118.700 -0.102 0.000 2.284 83 N HA 0.535 5.275 4.740 0.000 0.000 0.300 83 N C -1.237 174.266 175.510 -0.012 0.000 1.047 83 N CA -0.398 52.621 53.050 -0.052 0.000 0.821 83 N CB 1.528 39.981 38.487 -0.056 0.000 1.337 83 N HN 0.907 nan 8.380 nan 0.000 0.482 84 H N 1.776 120.783 119.070 -0.106 0.000 3.042 84 H HA 0.170 4.726 4.556 0.001 0.000 0.346 84 H C -0.007 175.296 175.328 -0.043 0.000 1.294 84 H CA -0.503 55.488 56.048 -0.095 0.000 1.141 84 H CB 1.725 31.412 29.762 -0.126 0.000 1.872 84 H HN 0.276 nan 8.280 nan 0.000 0.541 85 V N 3.044 122.642 119.914 -0.527 0.000 2.568 85 V HA -0.211 3.909 4.120 0.000 0.000 0.253 85 V C 2.076 178.119 176.094 -0.085 0.000 1.072 85 V CA 2.994 65.134 62.300 -0.267 0.000 1.084 85 V CB -0.638 31.016 31.823 -0.282 0.000 0.676 85 V HN 0.901 nan 8.190 nan 0.000 0.469 86 T N -1.942 112.649 114.554 0.061 0.000 3.113 86 T HA 0.124 4.474 4.350 0.000 0.000 0.263 86 T C 0.563 175.325 174.700 0.105 0.000 1.143 86 T CA 0.323 62.517 62.100 0.157 0.000 1.090 86 T CB -0.429 68.620 68.868 0.301 0.000 0.922 86 T HN 0.383 nan 8.240 nan 0.000 0.521 87 L N 2.254 123.526 121.223 0.082 0.000 2.296 87 L HA 0.413 4.753 4.340 0.000 0.000 0.286 87 L C 1.550 178.431 176.870 0.018 0.000 1.023 87 L CA -0.706 54.162 54.840 0.046 0.000 0.812 87 L CB 1.820 43.904 42.059 0.042 0.000 1.223 87 L HN 0.159 nan 8.230 nan 0.000 0.421 88 S N 1.434 117.143 115.700 0.014 0.000 2.406 88 S HA -0.091 4.379 4.470 0.000 0.000 0.228 88 S C 0.559 175.158 174.600 -0.001 0.000 1.020 88 S CA 0.338 58.540 58.200 0.005 0.000 0.965 88 S CB 0.015 63.219 63.200 0.006 0.000 0.798 88 S HN 0.652 nan 8.310 nan 0.000 0.488 89 Q N 1.589 121.390 119.800 0.001 0.000 2.323 89 Q HA 0.572 4.912 4.340 0.000 0.000 0.271 89 Q C -3.237 172.760 176.000 -0.005 0.000 1.048 89 Q CA -2.364 53.437 55.803 -0.003 0.000 0.792 89 Q CB 1.930 30.668 28.738 -0.000 0.000 1.280 89 Q HN 0.028 nan 8.270 nan 0.000 0.441 90 P HA 0.032 nan 4.420 nan 0.000 0.266 90 P C -1.276 176.014 177.300 -0.016 0.000 1.195 90 P CA 0.010 63.098 63.100 -0.020 0.000 0.768 90 P CB 0.470 32.153 31.700 -0.030 0.000 0.838 91 K N 3.132 123.520 120.400 -0.019 0.000 2.211 91 K HA 0.417 4.737 4.320 0.000 0.000 0.275 91 K C -0.579 176.013 176.600 -0.012 0.000 1.024 91 K CA -0.478 55.803 56.287 -0.011 0.000 0.887 91 K CB 0.323 32.817 32.500 -0.010 0.000 1.084 91 K HN 0.412 nan 8.250 nan 0.000 0.463 92 I N 4.649 125.220 120.570 0.001 0.000 2.354 92 I HA 0.221 4.391 4.170 0.000 0.000 0.292 92 I C -0.742 175.391 176.117 0.028 0.000 0.989 92 I CA -1.097 60.208 61.300 0.009 0.000 1.188 92 I CB 1.850 39.857 38.000 0.011 0.000 1.342 92 I HN 0.244 nan 8.210 nan 0.000 0.457 93 V N 6.845 126.785 119.914 0.043 0.000 2.378 93 V HA 0.300 4.420 4.120 0.000 0.000 0.288 93 V C 0.090 176.247 176.094 0.105 0.000 1.016 93 V CA -0.965 61.377 62.300 0.070 0.000 0.840 93 V CB 1.452 33.323 31.823 0.080 0.000 0.994 93 V HN 0.640 nan 8.190 nan 0.000 0.431 94 K N 3.199 123.664 120.400 0.108 0.000 2.270 94 K HA 0.182 4.502 4.320 0.000 0.000 0.276 94 K C -0.488 176.246 176.600 0.222 0.000 1.023 94 K CA -0.442 55.935 56.287 0.151 0.000 0.955 94 K CB 1.147 33.709 32.500 0.104 0.000 0.975 94 K HN 0.676 nan 8.250 nan 0.000 0.471 95 W N 3.967 125.329 121.300 0.103 0.000 2.303 95 W HA 0.024 4.684 4.660 0.000 0.000 0.318 95 W C -0.442 176.156 176.519 0.130 0.000 1.362 95 W CA 0.061 57.479 57.345 0.121 0.000 1.234 95 W CB 0.407 29.952 29.460 0.142 0.000 1.248 95 W HN 0.433 nan 8.180 nan 0.000 0.546 96 D N 5.774 125.880 120.400 -0.491 0.000 2.481 96 D HA 0.145 4.785 4.640 0.000 0.000 0.246 96 D C 1.281 177.075 176.300 -0.843 0.000 1.109 96 D CA -0.584 53.075 54.000 -0.567 0.000 0.845 96 D CB 1.221 41.894 40.800 -0.211 0.000 1.160 96 D HN 0.672 nan 8.370 nan 0.000 0.534 97 R N 2.240 122.098 120.500 -1.069 0.000 2.293 97 R HA -0.044 4.296 4.340 0.000 0.000 0.219 97 R C -0.234 175.959 176.300 -0.178 0.000 1.091 97 R CA 0.879 56.590 56.100 -0.649 0.000 1.004 97 R CB 0.102 30.110 30.300 -0.488 0.000 0.865 97 R HN 0.143 nan 8.270 nan 0.000 0.469 98 D N 0.141 120.436 120.400 -0.174 0.000 2.342 98 D HA 0.207 4.847 4.640 0.000 0.000 0.221 98 D C 0.370 176.653 176.300 -0.029 0.000 1.101 98 D CA 0.451 54.412 54.000 -0.066 0.000 0.837 98 D CB 0.355 41.116 40.800 -0.066 0.000 0.938 98 D HN 0.297 nan 8.370 nan 0.000 0.508 99 M N 0.000 119.588 119.600 -0.020 0.000 2.572 99 M HA 0.000 4.480 4.480 0.000 0.000 0.227 99 M CA 0.000 55.318 55.300 0.029 0.000 0.988 99 M CB 0.000 32.612 32.600 0.020 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411