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 3mzt_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRFPAENGK 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 0.000 176.353 176.300 0.088 0.000 1.140 0 M CA 0.000 55.405 55.300 0.175 0.000 0.988 0 M CB 0.000 32.671 32.600 0.119 0.000 1.302 1 I N 1.331 121.915 120.570 0.023 0.000 2.863 1 I HA 0.746 4.921 4.170 0.009 0.000 0.311 1 I C -1.271 174.764 176.117 -0.137 0.000 1.026 1 I CA -0.656 60.541 61.300 -0.171 0.000 1.077 1 I CB 2.096 39.847 38.000 -0.415 0.000 1.262 1 I HN 0.348 nan 8.210 nan 0.000 0.461 2 Q N 5.257 124.980 119.800 -0.129 0.000 2.356 2 Q HA 0.612 4.957 4.340 0.009 0.000 0.270 2 Q C -1.385 174.614 176.000 -0.001 0.000 1.058 2 Q CA -0.574 55.247 55.803 0.030 0.000 0.802 2 Q CB 1.638 30.419 28.738 0.072 0.000 1.303 2 Q HN 0.658 nan 8.270 nan 0.000 0.444 3 R N 1.175 121.764 120.500 0.150 0.000 2.663 3 R HA 0.457 4.802 4.340 0.009 0.000 0.267 3 R C -1.196 175.237 176.300 0.223 0.000 1.038 3 R CA -0.526 55.676 56.100 0.170 0.000 0.886 3 R CB 1.945 32.367 30.300 0.203 0.000 1.249 3 R HN 0.684 nan 8.270 nan 0.000 0.463 4 T N 3.080 117.727 114.554 0.156 0.000 2.926 4 T HA 0.275 4.631 4.350 0.009 0.000 0.307 4 T C -2.251 172.492 174.700 0.071 0.000 1.059 4 T CA -1.011 61.167 62.100 0.130 0.000 1.122 4 T CB 0.666 69.594 68.868 0.100 0.000 0.972 4 T HN 0.336 nan 8.240 nan 0.000 0.545 5 P HA 0.278 nan 4.420 nan 0.000 0.282 5 P C -0.704 176.569 177.300 -0.045 0.000 1.262 5 P CA -0.469 62.584 63.100 -0.079 0.000 0.773 5 P CB 0.497 32.120 31.700 -0.128 0.000 0.879 6 K N 3.430 123.787 120.400 -0.071 0.000 2.326 6 K HA 0.363 4.688 4.320 0.009 0.000 0.275 6 K C -0.510 176.081 176.600 -0.015 0.000 1.018 6 K CA -0.202 56.069 56.287 -0.027 0.000 0.962 6 K CB 0.098 32.583 32.500 -0.025 0.000 0.953 6 K HN 0.433 nan 8.250 nan 0.000 0.475 7 I N 4.557 125.152 120.570 0.040 0.000 2.512 7 I HA 0.151 4.326 4.170 0.009 0.000 0.287 7 I C -0.845 175.351 176.117 0.132 0.000 1.069 7 I CA -0.693 60.654 61.300 0.079 0.000 1.056 7 I CB 1.872 39.912 38.000 0.066 0.000 1.229 7 I HN 0.546 nan 8.210 nan 0.000 0.429 8 Q N 6.238 126.161 119.800 0.206 0.000 2.340 8 Q HA 0.699 5.045 4.340 0.009 0.000 0.268 8 Q C -1.225 174.976 176.000 0.335 0.000 1.031 8 Q CA -0.975 54.977 55.803 0.247 0.000 0.804 8 Q CB 3.247 32.127 28.738 0.237 0.000 1.286 8 Q HN 0.354 nan 8.270 nan 0.000 0.448 9 V N 3.426 123.535 119.914 0.325 0.000 2.448 9 V HA 0.612 4.738 4.120 0.009 0.000 0.295 9 V C -1.038 175.328 176.094 0.453 0.000 1.025 9 V CA -0.728 61.754 62.300 0.303 0.000 0.859 9 V CB 0.503 32.481 31.823 0.258 0.000 0.988 9 V HN 0.808 nan 8.190 nan 0.000 0.431 10 Y N 1.759 122.145 120.300 0.144 0.000 2.656 10 Y HA 0.801 5.358 4.550 0.011 0.000 0.334 10 Y C -0.369 175.511 175.900 -0.035 0.000 1.179 10 Y CA -1.239 56.973 58.100 0.187 0.000 1.050 10 Y CB 1.166 39.705 38.460 0.132 0.000 1.308 10 Y HN 0.561 nan 8.280 nan 0.000 0.456 11 S N 1.374 117.144 115.700 0.116 0.000 2.608 11 S HA 0.479 4.954 4.470 0.009 0.000 0.291 11 S C 0.687 175.382 174.600 0.157 0.000 1.146 11 S CA -0.624 57.564 58.200 -0.020 0.000 1.043 11 S CB 2.318 65.623 63.200 0.176 0.000 1.037 11 S HN 1.026 nan 8.310 nan 0.000 0.520 12 R N 0.514 121.070 120.500 0.094 0.000 2.075 12 R HA 0.037 4.382 4.340 0.009 0.000 0.230 12 R C -0.268 175.965 176.300 -0.113 0.000 1.140 12 R CA 1.183 57.283 56.100 0.001 0.000 0.928 12 R CB -0.247 30.042 30.300 -0.018 0.000 0.834 12 R HN 0.665 nan 8.270 nan 0.000 0.429 13 F N 0.533 120.574 119.950 0.152 0.000 2.411 13 F HA 0.393 4.924 4.527 0.008 0.000 0.324 13 F C -1.778 174.113 175.800 0.152 0.000 1.086 13 F CA -2.859 55.216 58.000 0.125 0.000 1.028 13 F CB 0.543 39.600 39.000 0.096 0.000 1.284 13 F HN 0.062 nan 8.300 nan 0.000 0.501 14 P HA 0.194 nan 4.420 nan 0.000 0.271 14 P C -1.282 176.170 177.300 0.254 0.000 1.218 14 P CA -0.401 62.856 63.100 0.262 0.000 0.780 14 P CB 0.518 32.333 31.700 0.190 0.000 0.901 15 A N 2.451 125.434 122.820 0.272 0.000 2.362 15 A HA 0.284 4.609 4.320 0.009 0.000 0.276 15 A C -0.047 177.624 177.584 0.144 0.000 1.153 15 A CA -0.198 51.992 52.037 0.256 0.000 0.813 15 A CB -0.152 19.124 19.000 0.460 0.000 1.081 15 A HN 0.531 nan 8.150 nan 0.000 0.507 16 E N 2.520 122.764 120.200 0.074 0.000 2.185 16 E HA 0.154 4.509 4.350 0.009 0.000 0.261 16 E C -0.924 175.680 176.600 0.006 0.000 0.879 16 E CA -0.974 55.447 56.400 0.034 0.000 0.756 16 E CB 1.176 30.879 29.700 0.005 0.000 1.152 16 E HN 0.699 nan 8.360 nan 0.000 0.416 17 N N 1.371 120.086 118.700 0.025 0.000 2.357 17 N HA -0.044 4.701 4.740 0.009 0.000 0.257 17 N C 1.104 176.604 175.510 -0.016 0.000 1.250 17 N CA 1.541 54.600 53.050 0.015 0.000 0.862 17 N CB 1.023 39.529 38.487 0.032 0.000 1.066 17 N HN 0.941 nan 8.380 nan 0.000 0.468 18 G N 1.550 110.327 108.800 -0.038 0.000 2.284 18 G HA2 -0.276 3.689 3.960 0.009 0.000 0.247 18 G HA3 -0.276 3.689 3.960 0.009 0.000 0.247 18 G C 0.102 174.955 174.900 -0.079 0.000 1.012 18 G CA 0.086 45.157 45.100 -0.049 0.000 0.618 18 G HN 0.512 nan 8.290 nan 0.000 0.521 19 K N 1.476 121.821 120.400 -0.091 0.000 2.249 19 K HA 0.478 4.804 4.320 0.009 0.000 0.280 19 K C 0.551 177.045 176.600 -0.177 0.000 1.033 19 K CA 0.057 56.277 56.287 -0.112 0.000 0.946 19 K CB 1.566 34.010 32.500 -0.094 0.000 1.005 19 K HN 0.262 nan 8.250 nan 0.000 0.469 20 S N 2.455 118.051 115.700 -0.173 0.000 2.579 20 S HA 0.118 4.593 4.470 0.009 0.000 0.275 20 S C 0.045 174.522 174.600 -0.205 0.000 1.345 20 S CA -0.116 57.950 58.200 -0.222 0.000 1.031 20 S CB 0.329 63.430 63.200 -0.165 0.000 0.892 20 S HN 0.711 nan 8.310 nan 0.000 0.529 21 N N 0.915 119.462 118.700 -0.255 0.000 3.378 21 N HA 0.452 5.197 4.740 0.009 0.000 0.294 21 N C -2.166 173.390 175.510 0.076 0.000 1.544 21 N CA -0.519 52.523 53.050 -0.012 0.000 0.872 21 N CB 0.594 39.033 38.487 -0.080 0.000 1.670 21 N HN 0.541 nan 8.380 nan 0.000 0.551 22 F N 0.729 120.885 119.950 0.343 0.000 2.540 22 F HA 0.545 5.077 4.527 0.007 0.000 0.317 22 F C -0.200 175.555 175.800 -0.075 0.000 1.104 22 F CA -0.749 57.383 58.000 0.221 0.000 0.913 22 F CB 1.709 40.760 39.000 0.084 0.000 1.170 22 F HN 0.246 nan 8.300 nan 0.000 0.450 23 L N 4.685 125.663 121.223 -0.409 0.000 2.309 23 L HA 0.539 4.884 4.340 0.009 0.000 0.282 23 L C -0.948 175.649 176.870 -0.454 0.000 1.036 23 L CA -0.263 54.032 54.840 -0.908 0.000 0.806 23 L CB 0.866 41.975 42.059 -1.582 0.000 1.220 23 L HN 0.503 nan 8.230 nan 0.000 0.429 24 N N 3.446 121.780 118.700 -0.610 0.000 2.238 24 N HA 0.413 5.158 4.740 0.009 0.000 0.302 24 N C -1.702 173.622 175.510 -0.310 0.000 1.072 24 N CA -0.395 52.352 53.050 -0.505 0.000 0.792 24 N CB 2.136 39.924 38.487 -1.166 0.000 1.425 24 N HN 0.591 nan 8.380 nan 0.000 0.478 25 c N 3.151 121.765 118.600 0.023 0.000 2.344 25 c HA 0.417 4.992 4.570 0.009 0.000 0.326 25 c C -0.950 173.343 174.090 0.338 0.000 1.201 25 c CA -0.719 55.708 56.329 0.164 0.000 1.410 25 c CB -1.091 41.486 42.510 0.111 0.000 2.070 25 c HN 0.730 nan 8.230 nan 0.000 0.445 26 Y N 5.668 126.123 120.300 0.257 0.000 2.341 26 Y HA 0.655 5.210 4.550 0.009 0.000 0.340 26 Y C -0.475 175.527 175.900 0.169 0.000 0.997 26 Y CA -0.279 57.970 58.100 0.247 0.000 1.149 26 Y CB 1.160 39.762 38.460 0.236 0.000 1.171 26 Y HN 0.535 nan 8.280 nan 0.000 0.494 27 V N 6.429 126.261 119.914 -0.136 0.000 2.448 27 V HA 0.570 4.695 4.120 0.009 0.000 0.295 27 V C -0.532 175.291 176.094 -0.452 0.000 1.025 27 V CA -0.506 61.699 62.300 -0.158 0.000 0.859 27 V CB 1.183 33.038 31.823 0.053 0.000 0.988 27 V HN 0.851 nan 8.190 nan 0.000 0.431 28 S N 2.897 118.284 115.700 -0.522 0.000 2.632 28 S HA 1.048 5.523 4.470 0.009 0.000 0.289 28 S C -0.137 173.929 174.600 -0.890 0.000 1.115 28 S CA -0.009 57.710 58.200 -0.802 0.000 0.889 28 S CB 2.537 65.423 63.200 -0.523 0.000 1.116 28 S HN 1.600 nan 8.310 nan 0.000 0.486 29 G N 0.154 108.175 108.800 -1.298 0.000 2.455 29 G HA2 0.407 4.372 3.960 0.009 0.000 0.223 29 G HA3 0.407 4.372 3.960 0.009 0.000 0.223 29 G C -2.174 172.243 174.900 -0.806 0.000 1.226 29 G CA -0.784 43.844 45.100 -0.787 0.000 0.948 29 G HN 0.688 nan 8.290 nan 0.000 0.478 30 F N 0.900 120.937 119.950 0.144 0.000 2.551 30 F HA 0.650 5.183 4.527 0.009 0.000 0.316 30 F C 0.178 176.180 175.800 0.337 0.000 1.089 30 F CA -0.390 57.716 58.000 0.176 0.000 0.915 30 F CB 1.726 40.652 39.000 -0.124 0.000 1.186 30 F HN 0.592 nan 8.300 nan 0.000 0.456 31 H N 1.226 120.654 119.070 0.595 0.000 2.841 31 H HA -0.104 4.457 4.556 0.008 0.000 0.334 31 H C -2.178 173.206 175.328 0.094 0.000 1.119 31 H CA 0.094 56.309 56.048 0.278 0.000 1.109 31 H CB -0.969 28.929 29.762 0.226 0.000 1.614 31 H HN 0.395 nan 8.280 nan 0.000 0.397 32 P HA -0.217 nan 4.420 nan 0.000 0.215 32 P C 0.744 177.902 177.300 -0.236 0.000 1.163 32 P CA 2.281 64.896 63.100 -0.809 0.000 0.894 32 P CB -0.057 31.148 31.700 -0.826 0.000 0.791 33 S N -0.558 115.023 115.700 -0.198 0.000 3.310 33 S HA -0.229 4.246 4.470 0.009 0.000 0.381 33 S C -0.070 174.466 174.600 -0.106 0.000 0.908 33 S CA 0.754 58.862 58.200 -0.152 0.000 1.333 33 S CB -2.774 60.357 63.200 -0.115 0.000 0.931 33 S HN 0.365 nan 8.310 nan 0.000 0.570 34 D N -1.765 118.568 120.400 -0.111 0.000 3.059 34 D HA -0.219 4.426 4.640 0.009 0.000 0.220 34 D C 0.382 176.657 176.300 -0.041 0.000 1.169 34 D CA 1.395 55.350 54.000 -0.074 0.000 0.902 34 D CB -1.658 39.098 40.800 -0.074 0.000 1.116 34 D HN 1.127 nan 8.370 nan 0.000 0.417 35 I N 0.475 121.032 120.570 -0.021 0.000 2.993 35 I HA -0.144 4.031 4.170 0.009 0.000 0.301 35 I C 0.510 176.622 176.117 -0.009 0.000 1.229 35 I CA 0.893 62.217 61.300 0.041 0.000 1.435 35 I CB 0.442 38.474 38.000 0.054 0.000 1.328 35 I HN 0.002 nan 8.210 nan 0.000 0.584 36 E N 6.452 126.641 120.200 -0.018 0.000 2.191 36 E HA 0.473 4.828 4.350 0.009 0.000 0.263 36 E C -1.665 174.842 176.600 -0.154 0.000 0.881 36 E CA -0.720 55.635 56.400 -0.075 0.000 0.757 36 E CB 1.763 31.435 29.700 -0.047 0.000 1.147 36 E HN 0.453 nan 8.360 nan 0.000 0.414 37 V N 4.272 123.984 119.914 -0.337 0.000 2.540 37 V HA 0.433 4.559 4.120 0.009 0.000 0.302 37 V C -0.391 175.424 176.094 -0.465 0.000 1.035 37 V CA -0.858 61.126 62.300 -0.526 0.000 0.873 37 V CB 1.991 33.169 31.823 -1.074 0.000 0.992 37 V HN 0.667 nan 8.190 nan 0.000 0.428 38 D N 2.915 123.155 120.400 -0.266 0.000 2.490 38 D HA 0.679 5.324 4.640 0.009 0.000 0.232 38 D C -0.922 175.322 176.300 -0.095 0.000 1.053 38 D CA -0.349 53.562 54.000 -0.148 0.000 0.914 38 D CB 2.842 43.597 40.800 -0.075 0.000 1.431 38 D HN 0.289 nan 8.370 nan 0.000 0.483 39 L N 0.941 122.141 121.223 -0.037 0.000 2.346 39 L HA 0.574 4.919 4.340 0.009 0.000 0.274 39 L C -0.649 176.237 176.870 0.027 0.000 1.007 39 L CA -0.813 54.024 54.840 -0.005 0.000 0.818 39 L CB 1.628 43.681 42.059 -0.010 0.000 1.284 39 L HN 0.100 nan 8.230 nan 0.000 0.424 40 L N 2.748 124.005 121.223 0.057 0.000 2.385 40 L HA 0.512 4.857 4.340 0.009 0.000 0.273 40 L C -0.473 176.442 176.870 0.075 0.000 0.990 40 L CA -0.600 54.272 54.840 0.054 0.000 0.821 40 L CB 2.168 44.245 42.059 0.030 0.000 1.279 40 L HN 0.497 nan 8.230 nan 0.000 0.412 41 K N 3.987 124.401 120.400 0.022 0.000 2.347 41 K HA 0.267 4.593 4.320 0.009 0.000 0.262 41 K C -0.480 176.030 176.600 -0.151 0.000 1.052 41 K CA -0.347 55.849 56.287 -0.152 0.000 0.946 41 K CB 0.323 32.797 32.500 -0.042 0.000 1.220 41 K HN 0.685 nan 8.250 nan 0.000 0.450 42 N N 3.405 121.995 118.700 -0.183 0.000 2.756 42 N HA -0.189 4.556 4.740 0.009 0.000 0.248 42 N C 0.534 176.015 175.510 -0.047 0.000 1.062 42 N CA 1.247 54.235 53.050 -0.103 0.000 0.696 42 N CB -1.518 36.911 38.487 -0.097 0.000 0.946 42 N HN 1.070 nan 8.380 nan 0.000 0.548 43 G N -1.389 107.394 108.800 -0.028 0.000 2.212 43 G HA2 -0.348 3.618 3.960 0.009 0.000 0.266 43 G HA3 -0.348 3.618 3.960 0.009 0.000 0.266 43 G C -0.183 174.714 174.900 -0.006 0.000 0.978 43 G CA 0.781 45.876 45.100 -0.009 0.000 0.632 43 G HN 0.457 nan 8.290 nan 0.000 0.537 44 E N 0.539 120.733 120.200 -0.010 0.000 2.197 44 E HA 0.405 4.761 4.350 0.009 0.000 0.281 44 E C 0.651 177.257 176.600 0.010 0.000 0.995 44 E CA -0.838 55.562 56.400 -0.001 0.000 0.808 44 E CB 1.180 30.879 29.700 -0.002 0.000 1.093 44 E HN 0.501 nan 8.360 nan 0.000 0.394 45 R N 3.254 123.760 120.500 0.010 0.000 2.570 45 R HA 0.129 4.474 4.340 0.009 0.000 0.277 45 R C -0.026 176.288 176.300 0.024 0.000 1.039 45 R CA -0.004 56.104 56.100 0.013 0.000 1.065 45 R CB 0.236 30.540 30.300 0.006 0.000 0.964 45 R HN 0.470 nan 8.270 nan 0.000 0.428 46 I N 3.628 124.217 120.570 0.032 0.000 2.488 46 I HA 0.085 4.260 4.170 0.009 0.000 0.299 46 I C 1.136 177.273 176.117 0.033 0.000 0.984 46 I CA -0.658 60.666 61.300 0.041 0.000 1.250 46 I CB 1.768 39.801 38.000 0.056 0.000 1.389 46 I HN 0.690 nan 8.210 nan 0.000 0.488 47 E N 3.182 123.402 120.200 0.033 0.000 2.045 47 E HA 0.014 4.369 4.350 0.009 0.000 0.190 47 E C 0.484 177.101 176.600 0.029 0.000 0.968 47 E CA 0.842 57.259 56.400 0.029 0.000 0.813 47 E CB 0.052 29.767 29.700 0.026 0.000 0.780 47 E HN 0.415 nan 8.360 nan 0.000 0.455 48 K N 2.335 122.750 120.400 0.025 0.000 2.449 48 K HA 0.094 4.420 4.320 0.009 0.000 0.237 48 K C -0.317 176.286 176.600 0.005 0.000 1.265 48 K CA -0.105 56.192 56.287 0.017 0.000 1.193 48 K CB -0.335 32.177 32.500 0.020 0.000 1.515 48 K HN -0.038 nan 8.250 nan 0.000 0.259 49 V N -0.492 119.427 119.914 0.008 0.000 2.370 49 V HA 0.355 4.481 4.120 0.009 0.000 0.283 49 V C 0.106 176.150 176.094 -0.085 0.000 1.023 49 V CA -1.018 61.273 62.300 -0.013 0.000 0.857 49 V CB 1.534 33.403 31.823 0.077 0.000 0.985 49 V HN 0.182 nan 8.190 nan 0.000 0.443 50 E N 4.144 124.139 120.200 -0.343 0.000 2.280 50 E HA 0.526 4.881 4.350 0.009 0.000 0.261 50 E C -0.545 175.670 176.600 -0.642 0.000 1.088 50 E CA -0.350 55.718 56.400 -0.553 0.000 0.915 50 E CB 1.585 30.785 29.700 -0.833 0.000 1.141 50 E HN 1.044 nan 8.360 nan 0.000 0.433 51 H N -2.594 116.129 119.070 -0.578 0.000 3.008 51 H HA 0.410 4.969 4.556 0.005 0.000 0.354 51 H C -0.573 174.643 175.328 -0.187 0.000 1.252 51 H CA -0.835 54.867 56.048 -0.577 0.000 1.117 51 H CB 0.950 29.985 29.762 -1.211 0.000 1.857 51 H HN 0.462 nan 8.280 nan 0.000 0.547 52 S N 0.847 116.588 115.700 0.068 0.000 2.655 52 S HA 0.129 4.605 4.470 0.009 0.000 0.265 52 S C -0.147 174.510 174.600 0.095 0.000 1.240 52 S CA -0.771 57.479 58.200 0.083 0.000 0.986 52 S CB 0.697 63.989 63.200 0.155 0.000 0.985 52 S HN 0.600 nan 8.310 nan 0.000 0.562 53 D N 0.385 120.821 120.400 0.061 0.000 2.378 53 D HA 0.182 4.827 4.640 0.009 0.000 0.238 53 D C -0.100 176.245 176.300 0.074 0.000 1.180 53 D CA -0.144 53.903 54.000 0.078 0.000 0.895 53 D CB 0.235 41.061 40.800 0.043 0.000 1.192 53 D HN 0.483 nan 8.370 nan 0.000 0.438 54 L N 0.844 122.118 121.223 0.085 0.000 2.290 54 L HA 0.219 4.565 4.340 0.009 0.000 0.284 54 L C -0.442 176.443 176.870 0.026 0.000 1.078 54 L CA 0.136 55.015 54.840 0.065 0.000 0.815 54 L CB 0.894 43.008 42.059 0.091 0.000 1.162 54 L HN 0.113 nan 8.230 nan 0.000 0.435 55 S N 5.526 121.092 115.700 -0.222 0.000 2.509 55 S HA 0.807 5.282 4.470 0.009 0.000 0.297 55 S C -0.709 173.754 174.600 -0.228 0.000 1.118 55 S CA -0.401 57.556 58.200 -0.405 0.000 1.074 55 S CB 1.020 63.623 63.200 -0.994 0.000 1.038 55 S HN 0.572 nan 8.310 nan 0.000 0.498 56 F N -0.728 119.018 119.950 -0.339 0.000 2.715 56 F HA 0.871 5.403 4.527 0.009 0.000 0.318 56 F C -0.189 175.423 175.800 -0.314 0.000 1.141 56 F CA -1.075 56.734 58.000 -0.319 0.000 0.950 56 F CB 0.786 39.471 39.000 -0.524 0.000 1.374 56 F HN 0.571 nan 8.300 nan 0.000 0.477 57 S N -0.206 115.396 115.700 -0.164 0.000 2.874 57 S HA 0.500 4.976 4.470 0.009 0.000 0.318 57 S C 0.412 174.948 174.600 -0.107 0.000 1.109 57 S CA -0.838 57.240 58.200 -0.203 0.000 0.878 57 S CB 1.706 64.850 63.200 -0.093 0.000 1.307 57 S HN 0.765 nan 8.310 nan 0.000 0.592 58 K N 0.943 121.314 120.400 -0.048 0.000 2.009 58 K HA -0.155 4.170 4.320 0.009 0.000 0.210 58 K C 1.173 177.851 176.600 0.130 0.000 1.049 58 K CA 2.198 58.501 56.287 0.026 0.000 0.929 58 K CB -0.717 31.814 32.500 0.052 0.000 0.714 58 K HN 0.822 nan 8.250 nan 0.000 0.440 59 D N -1.454 119.052 120.400 0.176 0.000 2.371 59 D HA -0.139 4.506 4.640 0.009 0.000 0.234 59 D C -0.361 176.196 176.300 0.429 0.000 1.049 59 D CA 0.060 54.236 54.000 0.294 0.000 0.907 59 D CB -0.570 40.388 40.800 0.264 0.000 0.891 59 D HN 0.329 nan 8.370 nan 0.000 0.531 60 W N 0.832 122.266 121.300 0.223 0.000 4.435 60 W HA -0.271 4.393 4.660 0.008 0.000 0.351 60 W C 0.109 176.711 176.519 0.139 0.000 1.319 60 W CA 0.598 58.054 57.345 0.187 0.000 0.791 60 W CB -2.415 27.129 29.460 0.139 0.000 2.419 60 W HN 0.177 nan 8.180 nan 0.000 1.406 61 S N 0.871 116.681 115.700 0.184 0.000 2.592 61 S HA 0.742 5.218 4.470 0.009 0.000 0.271 61 S C -0.469 174.161 174.600 0.050 0.000 1.326 61 S CA -0.021 58.060 58.200 -0.198 0.000 1.024 61 S CB 1.497 64.373 63.200 -0.539 0.000 0.921 61 S HN 0.629 nan 8.310 nan 0.000 0.527 62 F N -1.012 118.815 119.950 -0.204 0.000 2.668 62 F HA 0.803 5.336 4.527 0.009 0.000 0.309 62 F C -1.117 174.647 175.800 -0.060 0.000 1.117 62 F CA -1.695 56.249 58.000 -0.093 0.000 0.951 62 F CB 0.596 39.588 39.000 -0.013 0.000 1.323 62 F HN 0.749 nan 8.300 nan 0.000 0.451 63 Y N 1.299 121.569 120.300 -0.049 0.000 2.698 63 Y HA 0.952 5.507 4.550 0.009 0.000 0.332 63 Y C -1.876 174.054 175.900 0.050 0.000 1.119 63 Y CA -1.976 55.978 58.100 -0.244 0.000 1.109 63 Y CB 1.785 40.023 38.460 -0.370 0.000 1.308 63 Y HN 1.048 nan 8.280 nan 0.000 0.499 64 L N 1.435 122.726 121.223 0.114 0.000 2.983 64 L HA 0.553 4.898 4.340 0.009 0.000 0.249 64 L C -2.570 174.462 176.870 0.271 0.000 0.963 64 L CA -0.370 54.592 54.840 0.204 0.000 1.011 64 L CB 2.065 44.294 42.059 0.282 0.000 1.607 64 L HN 0.914 nan 8.230 nan 0.000 0.447 65 L N 4.023 125.443 121.223 0.328 0.000 2.409 65 L HA 0.710 5.055 4.340 0.009 0.000 0.272 65 L C -1.792 175.280 176.870 0.337 0.000 0.980 65 L CA -0.024 55.065 54.840 0.415 0.000 0.826 65 L CB 1.711 44.035 42.059 0.442 0.000 1.268 65 L HN 0.566 nan 8.230 nan 0.000 0.407 66 Y N 4.751 125.212 120.300 0.268 0.000 2.409 66 Y HA 0.702 5.254 4.550 0.003 0.000 0.339 66 Y C -0.734 175.284 175.900 0.197 0.000 1.033 66 Y CA -0.188 58.011 58.100 0.166 0.000 1.094 66 Y CB 1.804 40.305 38.460 0.069 0.000 1.210 66 Y HN 0.592 nan 8.280 nan 0.000 0.456 67 Y N -1.220 119.169 120.300 0.148 0.000 2.624 67 Y HA 0.746 5.306 4.550 0.017 0.000 0.334 67 Y C -1.124 174.846 175.900 0.118 0.000 1.155 67 Y CA -1.270 56.873 58.100 0.071 0.000 1.046 67 Y CB 1.716 40.202 38.460 0.044 0.000 1.316 67 Y HN 0.522 nan 8.280 nan 0.000 0.457 68 T N 1.276 115.965 114.554 0.224 0.000 2.932 68 T HA 0.417 4.772 4.350 0.009 0.000 0.318 68 T C -1.482 173.234 174.700 0.027 0.000 1.265 68 T CA -0.667 61.516 62.100 0.138 0.000 1.036 68 T CB 1.191 70.053 68.868 -0.010 0.000 1.209 68 T HN 1.002 nan 8.240 nan 0.000 0.484 69 E N 3.607 123.656 120.200 -0.252 0.000 2.392 69 E HA 0.532 4.888 4.350 0.009 0.000 0.264 69 E C -0.560 175.928 176.600 -0.186 0.000 1.024 69 E CA -0.224 55.682 56.400 -0.824 0.000 0.903 69 E CB 0.216 29.405 29.700 -0.853 0.000 0.963 69 E HN 0.497 nan 8.360 nan 0.000 0.432 70 F N -0.637 119.025 119.950 -0.481 0.000 2.779 70 F HA 0.668 5.200 4.527 0.008 0.000 0.316 70 F C -1.390 174.242 175.800 -0.280 0.000 1.164 70 F CA -0.882 56.918 58.000 -0.333 0.000 0.924 70 F CB 1.307 40.038 39.000 -0.448 0.000 1.348 70 F HN 0.511 nan 8.300 nan 0.000 0.467 71 T N 2.681 116.910 114.554 -0.542 0.000 3.008 71 T HA 0.577 4.932 4.350 0.009 0.000 0.328 71 T C -3.105 171.332 174.700 -0.438 0.000 1.020 71 T CA -1.445 60.306 62.100 -0.583 0.000 1.043 71 T CB 1.036 69.743 68.868 -0.268 0.000 1.010 71 T HN 0.681 nan 8.240 nan 0.000 0.466 72 P HA 0.367 nan 4.420 nan 0.000 0.270 72 P C -0.172 177.176 177.300 0.081 0.000 1.223 72 P CA 0.086 63.128 63.100 -0.096 0.000 0.785 72 P CB 0.851 32.547 31.700 -0.007 0.000 0.923 73 T N -2.313 112.376 114.554 0.226 0.000 2.778 73 T HA 0.360 4.716 4.350 0.009 0.000 0.293 73 T C 0.698 175.497 174.700 0.165 0.000 1.144 73 T CA -0.627 61.561 62.100 0.146 0.000 1.010 73 T CB 1.140 70.077 68.868 0.114 0.000 1.325 73 T HN 0.192 nan 8.240 nan 0.000 0.515 74 E N 0.449 120.708 120.200 0.099 0.000 2.170 74 E HA 0.049 4.405 4.350 0.009 0.000 0.191 74 E C 1.857 178.498 176.600 0.069 0.000 0.981 74 E CA 0.771 57.216 56.400 0.075 0.000 0.830 74 E CB -0.325 29.400 29.700 0.042 0.000 0.775 74 E HN 0.820 nan 8.360 nan 0.000 0.470 75 K N 0.678 121.116 120.400 0.063 0.000 2.103 75 K HA -0.007 4.318 4.320 0.009 0.000 0.204 75 K C 0.052 176.672 176.600 0.034 0.000 1.052 75 K CA 0.966 57.277 56.287 0.039 0.000 0.945 75 K CB -0.085 32.433 32.500 0.029 0.000 0.722 75 K HN -0.057 nan 8.250 nan 0.000 0.443 76 D N 1.913 122.351 120.400 0.063 0.000 2.304 76 D HA 0.146 4.791 4.640 0.009 0.000 0.250 76 D C -0.478 175.795 176.300 -0.045 0.000 1.107 76 D CA 0.015 53.995 54.000 -0.034 0.000 0.885 76 D CB 1.113 41.895 40.800 -0.029 0.000 1.192 76 D HN 0.074 nan 8.370 nan 0.000 0.436 77 E N 1.662 121.752 120.200 -0.182 0.000 2.134 77 E HA 0.245 4.600 4.350 0.009 0.000 0.278 77 E C -0.935 175.547 176.600 -0.196 0.000 0.959 77 E CA -0.537 55.820 56.400 -0.072 0.000 0.783 77 E CB 0.860 30.539 29.700 -0.035 0.000 1.095 77 E HN 0.353 nan 8.360 nan 0.000 0.399 78 Y N 0.520 120.984 120.300 0.272 0.000 2.429 78 Y HA 0.665 5.219 4.550 0.006 0.000 0.342 78 Y C 0.290 176.313 175.900 0.205 0.000 1.004 78 Y CA -0.712 57.526 58.100 0.229 0.000 1.075 78 Y CB 2.213 40.823 38.460 0.250 0.000 1.214 78 Y HN 0.532 nan 8.280 nan 0.000 0.455 79 A N 0.983 123.956 122.820 0.255 0.000 2.612 79 A HA 0.617 4.942 4.320 0.009 0.000 0.293 79 A C -1.828 175.811 177.584 0.093 0.000 1.075 79 A CA -0.732 51.408 52.037 0.171 0.000 0.680 79 A CB 0.950 20.025 19.000 0.124 0.000 1.279 79 A HN 0.813 nan 8.150 nan 0.000 0.411 80 c N 0.733 119.379 118.600 0.076 0.000 2.358 80 c HA 0.867 5.442 4.570 0.009 0.000 0.342 80 c C 0.202 174.303 174.090 0.018 0.000 1.234 80 c CA -0.348 55.998 56.329 0.030 0.000 1.969 80 c CB 0.429 42.962 42.510 0.039 0.000 2.346 80 c HN 0.886 nan 8.230 nan 0.000 0.525 81 R N 4.275 124.764 120.500 -0.020 0.000 2.513 81 R HA 0.755 5.100 4.340 0.009 0.000 0.301 81 R C -1.944 174.328 176.300 -0.048 0.000 0.968 81 R CA -0.360 55.729 56.100 -0.019 0.000 0.872 81 R CB 1.497 31.787 30.300 -0.016 0.000 1.177 81 R HN 0.619 nan 8.270 nan 0.000 0.444 82 V N 4.137 124.040 119.914 -0.020 0.000 2.604 82 V HA 0.431 4.556 4.120 0.009 0.000 0.305 82 V C -0.591 175.516 176.094 0.021 0.000 1.043 82 V CA -0.958 61.332 62.300 -0.017 0.000 0.888 82 V CB 2.035 33.858 31.823 0.000 0.000 0.995 82 V HN 0.747 nan 8.190 nan 0.000 0.429 83 N N 3.063 121.779 118.700 0.027 0.000 2.399 83 N HA 0.451 5.196 4.740 0.009 0.000 0.280 83 N C -1.372 174.215 175.510 0.128 0.000 1.008 83 N CA -0.301 52.781 53.050 0.054 0.000 0.894 83 N CB 1.392 39.886 38.487 0.013 0.000 1.273 83 N HN 0.904 nan 8.380 nan 0.000 0.486 84 H N 1.397 120.475 119.070 0.015 0.000 3.046 84 H HA 0.088 4.648 4.556 0.007 0.000 0.363 84 H C 1.128 176.474 175.328 0.029 0.000 1.203 84 H CA -0.515 55.551 56.048 0.030 0.000 1.169 84 H CB 1.824 31.631 29.762 0.073 0.000 1.851 84 H HN 0.210 nan 8.280 nan 0.000 0.546 85 V N 1.690 121.294 119.914 -0.517 0.000 2.277 85 V HA -0.283 3.843 4.120 0.009 0.000 0.253 85 V C 2.131 178.144 176.094 -0.136 0.000 1.067 85 V CA 2.754 64.864 62.300 -0.317 0.000 1.047 85 V CB -1.846 29.764 31.823 -0.355 0.000 0.649 85 V HN 0.861 nan 8.190 nan 0.000 0.447 86 T N -1.545 112.986 114.554 -0.039 0.000 3.051 86 T HA 0.112 4.467 4.350 0.009 0.000 0.269 86 T C 0.607 175.387 174.700 0.133 0.000 1.127 86 T CA 0.673 62.860 62.100 0.145 0.000 1.107 86 T CB -0.811 68.248 68.868 0.319 0.000 0.898 86 T HN 0.497 nan 8.240 nan 0.000 0.517 87 L N 2.318 123.619 121.223 0.130 0.000 2.282 87 L HA 0.394 4.740 4.340 0.009 0.000 0.288 87 L C 1.580 178.478 176.870 0.047 0.000 1.033 87 L CA -0.627 54.269 54.840 0.093 0.000 0.807 87 L CB 1.712 43.837 42.059 0.110 0.000 1.209 87 L HN 0.171 nan 8.230 nan 0.000 0.423 88 S N 1.467 117.188 115.700 0.036 0.000 2.461 88 S HA 0.025 4.500 4.470 0.009 0.000 0.228 88 S C 0.572 175.183 174.600 0.018 0.000 1.005 88 S CA 0.254 58.466 58.200 0.019 0.000 0.942 88 S CB 0.118 63.328 63.200 0.017 0.000 0.776 88 S HN 0.725 nan 8.310 nan 0.000 0.514 89 Q N 0.505 120.320 119.800 0.025 0.000 2.456 89 Q HA 0.526 4.871 4.340 0.009 0.000 0.284 89 Q C -3.119 172.898 176.000 0.028 0.000 1.061 89 Q CA -2.455 53.361 55.803 0.021 0.000 0.799 89 Q CB 1.935 30.684 28.738 0.018 0.000 1.445 89 Q HN 0.034 nan 8.270 nan 0.000 0.411 90 P HA -0.066 nan 4.420 nan 0.000 0.261 90 P C -1.296 176.020 177.300 0.027 0.000 1.183 90 P CA 0.283 63.396 63.100 0.022 0.000 0.761 90 P CB 0.337 32.044 31.700 0.011 0.000 0.785 91 K N 3.911 124.331 120.400 0.033 0.000 2.143 91 K HA 0.473 4.798 4.320 0.009 0.000 0.272 91 K C -0.780 175.839 176.600 0.031 0.000 1.001 91 K CA -0.446 55.863 56.287 0.035 0.000 0.915 91 K CB 0.421 32.947 32.500 0.044 0.000 1.047 91 K HN 0.372 nan 8.250 nan 0.000 0.458 92 I N 4.514 125.105 120.570 0.035 0.000 2.447 92 I HA 0.226 4.401 4.170 0.009 0.000 0.287 92 I C -1.022 175.126 176.117 0.052 0.000 1.023 92 I CA -1.200 60.123 61.300 0.039 0.000 1.083 92 I CB 2.061 40.081 38.000 0.035 0.000 1.245 92 I HN 0.317 nan 8.210 nan 0.000 0.434 93 V N 6.436 126.390 119.914 0.066 0.000 2.435 93 V HA 0.369 4.494 4.120 0.009 0.000 0.290 93 V C 0.110 176.273 176.094 0.114 0.000 1.030 93 V CA -0.831 61.521 62.300 0.086 0.000 0.881 93 V CB 1.744 33.625 31.823 0.098 0.000 0.983 93 V HN 0.631 nan 8.190 nan 0.000 0.445 94 K N 2.825 123.297 120.400 0.120 0.000 2.098 94 K HA 0.284 4.609 4.320 0.009 0.000 0.261 94 K C -0.762 175.979 176.600 0.235 0.000 0.987 94 K CA -0.529 55.854 56.287 0.160 0.000 0.916 94 K CB 1.343 33.909 32.500 0.110 0.000 1.039 94 K HN 0.685 nan 8.250 nan 0.000 0.455 95 W N 3.844 125.205 121.300 0.101 0.000 2.356 95 W HA 0.068 4.734 4.660 0.011 0.000 0.311 95 W C -0.653 175.938 176.519 0.120 0.000 1.328 95 W CA -0.178 57.235 57.345 0.114 0.000 1.251 95 W CB 0.348 29.887 29.460 0.131 0.000 1.280 95 W HN 0.396 nan 8.180 nan 0.000 0.524 96 D N 6.052 126.273 120.400 -0.297 0.000 2.453 96 D HA 0.126 4.771 4.640 0.009 0.000 0.238 96 D C 1.474 177.412 176.300 -0.603 0.000 1.088 96 D CA -0.484 53.258 54.000 -0.430 0.000 0.854 96 D CB 0.951 41.661 40.800 -0.150 0.000 1.076 96 D HN 0.674 nan 8.370 nan 0.000 0.533 97 R N 2.314 122.257 120.500 -0.929 0.000 2.241 97 R HA -0.089 4.256 4.340 0.009 0.000 0.224 97 R C -0.080 176.117 176.300 -0.172 0.000 1.101 97 R CA 1.082 56.837 56.100 -0.574 0.000 0.995 97 R CB 0.115 30.080 30.300 -0.558 0.000 0.870 97 R HN 0.149 nan 8.270 nan 0.000 0.463 98 D N -0.256 120.046 120.400 -0.164 0.000 2.327 98 D HA 0.098 4.743 4.640 0.009 0.000 0.205 98 D C 0.838 177.118 176.300 -0.034 0.000 0.989 98 D CA 0.575 54.534 54.000 -0.068 0.000 0.873 98 D CB 0.202 40.962 40.800 -0.067 0.000 0.955 98 D HN 0.148 nan 8.370 nan 0.000 0.515 99 M N 0.000 119.573 119.600 -0.044 0.000 2.572 99 M HA 0.000 4.485 4.480 0.009 0.000 0.227 99 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 99 M CB 0.000 32.598 32.600 -0.004 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411