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_C 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 0.000 176.350 176.300 0.084 0.000 1.140 0 M CA 0.000 55.398 55.300 0.164 0.000 0.988 0 M CB 0.000 32.669 32.600 0.115 0.000 1.302 1 I N 1.316 121.905 120.570 0.032 0.000 2.750 1 I HA 0.754 4.920 4.170 -0.007 0.000 0.308 1 I C -1.305 174.728 176.117 -0.140 0.000 1.016 1 I CA -0.636 60.566 61.300 -0.164 0.000 1.098 1 I CB 2.114 39.873 38.000 -0.402 0.000 1.279 1 I HN 0.347 nan 8.210 nan 0.000 0.454 2 Q N 5.360 125.082 119.800 -0.129 0.000 2.356 2 Q HA 0.629 4.964 4.340 -0.007 0.000 0.270 2 Q C -1.385 174.618 176.000 0.005 0.000 1.058 2 Q CA -0.578 55.245 55.803 0.033 0.000 0.802 2 Q CB 1.642 30.422 28.738 0.070 0.000 1.303 2 Q HN 0.663 nan 8.270 nan 0.000 0.444 3 R N 1.170 121.761 120.500 0.152 0.000 2.664 3 R HA 0.418 4.754 4.340 -0.007 0.000 0.266 3 R C -1.258 175.171 176.300 0.215 0.000 1.046 3 R CA -0.502 55.699 56.100 0.168 0.000 0.885 3 R CB 1.889 32.308 30.300 0.199 0.000 1.254 3 R HN 0.690 nan 8.270 nan 0.000 0.465 4 T N 3.172 117.815 114.554 0.149 0.000 2.930 4 T HA 0.294 4.639 4.350 -0.007 0.000 0.306 4 T C -2.259 172.475 174.700 0.058 0.000 1.045 4 T CA -1.030 61.141 62.100 0.118 0.000 1.134 4 T CB 0.678 69.602 68.868 0.094 0.000 0.961 4 T HN 0.327 nan 8.240 nan 0.000 0.545 5 P HA 0.288 nan 4.420 nan 0.000 0.281 5 P C -0.689 176.582 177.300 -0.048 0.000 1.252 5 P CA -0.485 62.563 63.100 -0.086 0.000 0.778 5 P CB 0.490 32.109 31.700 -0.134 0.000 0.895 6 K N 3.300 123.657 120.400 -0.072 0.000 2.326 6 K HA 0.361 4.676 4.320 -0.007 0.000 0.275 6 K C -0.514 176.077 176.600 -0.015 0.000 1.018 6 K CA -0.154 56.116 56.287 -0.028 0.000 0.962 6 K CB 0.083 32.569 32.500 -0.024 0.000 0.953 6 K HN 0.434 nan 8.250 nan 0.000 0.475 7 I N 4.490 125.086 120.570 0.043 0.000 2.512 7 I HA 0.140 4.306 4.170 -0.007 0.000 0.287 7 I C -0.895 175.303 176.117 0.135 0.000 1.069 7 I CA -0.670 60.679 61.300 0.082 0.000 1.056 7 I CB 1.901 39.940 38.000 0.066 0.000 1.229 7 I HN 0.554 nan 8.210 nan 0.000 0.429 8 Q N 6.264 126.192 119.800 0.214 0.000 2.340 8 Q HA 0.695 5.031 4.340 -0.007 0.000 0.268 8 Q C -1.247 174.958 176.000 0.341 0.000 1.031 8 Q CA -0.973 54.983 55.803 0.256 0.000 0.804 8 Q CB 3.238 32.124 28.738 0.246 0.000 1.286 8 Q HN 0.344 nan 8.270 nan 0.000 0.448 9 V N 3.559 123.667 119.914 0.323 0.000 2.409 9 V HA 0.599 4.715 4.120 -0.007 0.000 0.291 9 V C -1.070 175.285 176.094 0.434 0.000 1.020 9 V CA -0.716 61.756 62.300 0.286 0.000 0.848 9 V CB 0.446 32.419 31.823 0.251 0.000 0.990 9 V HN 0.802 nan 8.190 nan 0.000 0.430 10 Y N 1.910 122.300 120.300 0.151 0.000 2.624 10 Y HA 0.791 5.337 4.550 -0.006 0.000 0.334 10 Y C -0.341 175.553 175.900 -0.010 0.000 1.155 10 Y CA -1.185 57.033 58.100 0.197 0.000 1.046 10 Y CB 1.181 39.719 38.460 0.130 0.000 1.316 10 Y HN 0.557 nan 8.280 nan 0.000 0.457 11 S N 1.702 117.479 115.700 0.129 0.000 2.617 11 S HA 0.460 4.925 4.470 -0.007 0.000 0.283 11 S C 0.729 175.429 174.600 0.167 0.000 1.189 11 S CA -0.572 57.628 58.200 0.000 0.000 1.036 11 S CB 2.229 65.547 63.200 0.196 0.000 1.014 11 S HN 1.038 nan 8.310 nan 0.000 0.522 12 R N 0.497 121.053 120.500 0.094 0.000 2.070 12 R HA 0.057 4.393 4.340 -0.007 0.000 0.232 12 R C -0.273 175.930 176.300 -0.161 0.000 1.138 12 R CA 1.084 57.170 56.100 -0.023 0.000 0.936 12 R CB -0.217 30.038 30.300 -0.074 0.000 0.839 12 R HN 0.667 nan 8.270 nan 0.000 0.429 13 F N 0.530 120.571 119.950 0.152 0.000 2.411 13 F HA 0.408 4.931 4.527 -0.007 0.000 0.324 13 F C -1.802 174.088 175.800 0.149 0.000 1.086 13 F CA -2.892 55.181 58.000 0.122 0.000 1.028 13 F CB 0.604 39.658 39.000 0.090 0.000 1.284 13 F HN 0.035 nan 8.300 nan 0.000 0.501 14 P HA 0.179 nan 4.420 nan 0.000 0.271 14 P C -1.261 176.190 177.300 0.251 0.000 1.218 14 P CA -0.391 62.866 63.100 0.261 0.000 0.780 14 P CB 0.495 32.309 31.700 0.190 0.000 0.901 15 A N 2.697 125.680 122.820 0.271 0.000 2.409 15 A HA 0.243 4.558 4.320 -0.007 0.000 0.267 15 A C 0.022 177.692 177.584 0.142 0.000 1.127 15 A CA -0.120 52.068 52.037 0.252 0.000 0.795 15 A CB -0.244 19.022 19.000 0.444 0.000 1.061 15 A HN 0.532 nan 8.150 nan 0.000 0.502 16 E N 2.508 122.752 120.200 0.074 0.000 2.191 16 E HA 0.162 4.508 4.350 -0.007 0.000 0.263 16 E C -0.876 175.732 176.600 0.013 0.000 0.881 16 E CA -0.994 55.428 56.400 0.037 0.000 0.757 16 E CB 1.196 30.900 29.700 0.006 0.000 1.147 16 E HN 0.704 nan 8.360 nan 0.000 0.414 17 N N 1.303 120.022 118.700 0.031 0.000 2.357 17 N HA -0.034 4.701 4.740 -0.007 0.000 0.257 17 N C 1.111 176.616 175.510 -0.010 0.000 1.250 17 N CA 1.505 54.569 53.050 0.023 0.000 0.862 17 N CB 1.034 39.544 38.487 0.039 0.000 1.066 17 N HN 0.934 nan 8.380 nan 0.000 0.468 18 G N 1.437 110.220 108.800 -0.028 0.000 2.304 18 G HA2 -0.283 3.673 3.960 -0.007 0.000 0.252 18 G HA3 -0.283 3.673 3.960 -0.007 0.000 0.252 18 G C 0.089 174.946 174.900 -0.071 0.000 1.014 18 G CA 0.144 45.219 45.100 -0.041 0.000 0.619 18 G HN 0.517 nan 8.290 nan 0.000 0.525 19 K N 1.502 121.852 120.400 -0.083 0.000 2.276 19 K HA 0.465 4.780 4.320 -0.007 0.000 0.283 19 K C 0.563 177.062 176.600 -0.169 0.000 1.044 19 K CA 0.113 56.337 56.287 -0.105 0.000 0.944 19 K CB 1.560 34.008 32.500 -0.088 0.000 1.012 19 K HN 0.287 nan 8.250 nan 0.000 0.472 20 S N 2.615 118.217 115.700 -0.163 0.000 2.572 20 S HA 0.121 4.587 4.470 -0.007 0.000 0.279 20 S C 0.035 174.520 174.600 -0.191 0.000 1.341 20 S CA -0.112 57.962 58.200 -0.210 0.000 1.043 20 S CB 0.328 63.438 63.200 -0.149 0.000 0.887 20 S HN 0.706 nan 8.310 nan 0.000 0.516 21 N N 1.104 119.649 118.700 -0.259 0.000 3.378 21 N HA 0.472 5.208 4.740 -0.007 0.000 0.294 21 N C -2.182 173.357 175.510 0.047 0.000 1.544 21 N CA -0.534 52.498 53.050 -0.031 0.000 0.872 21 N CB 0.651 39.063 38.487 -0.125 0.000 1.670 21 N HN 0.553 nan 8.380 nan 0.000 0.551 22 F N 0.702 120.847 119.950 0.325 0.000 2.556 22 F HA 0.548 5.071 4.527 -0.007 0.000 0.314 22 F C -0.330 175.469 175.800 -0.001 0.000 1.106 22 F CA -0.742 57.397 58.000 0.232 0.000 0.911 22 F CB 1.736 40.783 39.000 0.078 0.000 1.190 22 F HN 0.250 nan 8.300 nan 0.000 0.448 23 L N 4.872 125.914 121.223 -0.301 0.000 2.307 23 L HA 0.556 4.891 4.340 -0.007 0.000 0.284 23 L C -1.035 175.571 176.870 -0.441 0.000 1.023 23 L CA -0.253 54.082 54.840 -0.842 0.000 0.810 23 L CB 0.928 42.016 42.059 -1.618 0.000 1.231 23 L HN 0.498 nan 8.230 nan 0.000 0.423 24 N N 3.631 121.968 118.700 -0.605 0.000 2.238 24 N HA 0.410 5.146 4.740 -0.007 0.000 0.302 24 N C -1.688 173.617 175.510 -0.343 0.000 1.072 24 N CA -0.401 52.338 53.050 -0.519 0.000 0.792 24 N CB 2.142 39.922 38.487 -1.178 0.000 1.425 24 N HN 0.599 nan 8.380 nan 0.000 0.478 25 c N 3.290 121.891 118.600 0.003 0.000 2.344 25 c HA 0.412 4.978 4.570 -0.007 0.000 0.326 25 c C -0.889 173.400 174.090 0.332 0.000 1.201 25 c CA -0.734 55.684 56.329 0.148 0.000 1.410 25 c CB -1.137 41.435 42.510 0.104 0.000 2.070 25 c HN 0.727 nan 8.230 nan 0.000 0.445 26 Y N 5.670 126.120 120.300 0.250 0.000 2.341 26 Y HA 0.641 5.187 4.550 -0.006 0.000 0.340 26 Y C -0.407 175.594 175.900 0.168 0.000 0.997 26 Y CA -0.208 58.038 58.100 0.244 0.000 1.149 26 Y CB 1.121 39.724 38.460 0.238 0.000 1.171 26 Y HN 0.547 nan 8.280 nan 0.000 0.494 27 V N 6.422 126.268 119.914 -0.113 0.000 2.417 27 V HA 0.581 4.697 4.120 -0.007 0.000 0.291 27 V C -0.499 175.325 176.094 -0.450 0.000 1.024 27 V CA -0.493 61.719 62.300 -0.147 0.000 0.861 27 V CB 1.228 33.086 31.823 0.058 0.000 0.985 27 V HN 0.854 nan 8.190 nan 0.000 0.436 28 S N 2.835 118.222 115.700 -0.523 0.000 2.632 28 S HA 1.048 5.514 4.470 -0.007 0.000 0.289 28 S C -0.163 173.893 174.600 -0.907 0.000 1.115 28 S CA -0.016 57.693 58.200 -0.818 0.000 0.889 28 S CB 2.510 65.390 63.200 -0.534 0.000 1.116 28 S HN 1.627 nan 8.310 nan 0.000 0.486 29 G N 0.059 108.084 108.800 -1.291 0.000 2.404 29 G HA2 0.411 4.366 3.960 -0.007 0.000 0.253 29 G HA3 0.411 4.366 3.960 -0.007 0.000 0.253 29 G C -2.200 172.254 174.900 -0.744 0.000 1.253 29 G CA -0.789 43.840 45.100 -0.784 0.000 0.917 29 G HN 0.693 nan 8.290 nan 0.000 0.480 30 F N 0.912 120.960 119.950 0.164 0.000 2.551 30 F HA 0.647 5.169 4.527 -0.007 0.000 0.316 30 F C 0.176 176.139 175.800 0.271 0.000 1.089 30 F CA -0.377 57.705 58.000 0.137 0.000 0.915 30 F CB 1.723 40.624 39.000 -0.166 0.000 1.186 30 F HN 0.601 nan 8.300 nan 0.000 0.456 31 H N 1.268 120.680 119.070 0.570 0.000 2.841 31 H HA -0.104 4.448 4.556 -0.007 0.000 0.334 31 H C -2.184 173.190 175.328 0.077 0.000 1.119 31 H CA 0.100 56.303 56.048 0.258 0.000 1.109 31 H CB -1.015 28.875 29.762 0.214 0.000 1.614 31 H HN 0.398 nan 8.280 nan 0.000 0.397 32 P HA -0.222 nan 4.420 nan 0.000 0.215 32 P C 0.777 177.942 177.300 -0.225 0.000 1.163 32 P CA 2.295 64.912 63.100 -0.805 0.000 0.894 32 P CB -0.070 31.129 31.700 -0.834 0.000 0.791 33 S N -0.504 115.077 115.700 -0.198 0.000 3.255 33 S HA -0.232 4.234 4.470 -0.007 0.000 0.358 33 S C -0.071 174.461 174.600 -0.112 0.000 0.915 33 S CA 0.786 58.892 58.200 -0.158 0.000 1.335 33 S CB -2.747 60.377 63.200 -0.126 0.000 0.938 33 S HN 0.365 nan 8.310 nan 0.000 0.550 34 D N -1.740 118.593 120.400 -0.113 0.000 3.059 34 D HA -0.209 4.426 4.640 -0.007 0.000 0.220 34 D C 0.341 176.617 176.300 -0.040 0.000 1.169 34 D CA 1.360 55.315 54.000 -0.075 0.000 0.902 34 D CB -1.662 39.091 40.800 -0.077 0.000 1.116 34 D HN 1.108 nan 8.370 nan 0.000 0.417 35 I N 0.574 121.135 120.570 -0.015 0.000 2.948 35 I HA -0.140 4.026 4.170 -0.007 0.000 0.303 35 I C 0.539 176.655 176.117 -0.000 0.000 1.224 35 I CA 0.883 62.215 61.300 0.053 0.000 1.442 35 I CB 0.426 38.472 38.000 0.077 0.000 1.328 35 I HN -0.001 nan 8.210 nan 0.000 0.578 36 E N 6.601 126.795 120.200 -0.010 0.000 2.165 36 E HA 0.475 4.821 4.350 -0.007 0.000 0.266 36 E C -1.620 174.892 176.600 -0.148 0.000 0.889 36 E CA -0.724 55.635 56.400 -0.069 0.000 0.756 36 E CB 1.726 31.399 29.700 -0.046 0.000 1.131 36 E HN 0.452 nan 8.360 nan 0.000 0.411 37 V N 4.121 123.838 119.914 -0.329 0.000 2.604 37 V HA 0.456 4.571 4.120 -0.007 0.000 0.305 37 V C -0.401 175.411 176.094 -0.470 0.000 1.043 37 V CA -0.879 61.110 62.300 -0.519 0.000 0.888 37 V CB 2.025 33.215 31.823 -1.055 0.000 0.995 37 V HN 0.667 nan 8.190 nan 0.000 0.429 38 D N 2.726 122.960 120.400 -0.277 0.000 2.547 38 D HA 0.663 5.298 4.640 -0.007 0.000 0.231 38 D C -0.987 175.250 176.300 -0.104 0.000 1.099 38 D CA -0.349 53.556 54.000 -0.159 0.000 0.901 38 D CB 2.872 43.622 40.800 -0.083 0.000 1.478 38 D HN 0.302 nan 8.370 nan 0.000 0.471 39 L N 1.048 122.241 121.223 -0.049 0.000 2.334 39 L HA 0.575 4.911 4.340 -0.007 0.000 0.276 39 L C -0.607 176.274 176.870 0.019 0.000 1.014 39 L CA -0.803 54.028 54.840 -0.016 0.000 0.815 39 L CB 1.553 43.597 42.059 -0.025 0.000 1.268 39 L HN 0.106 nan 8.230 nan 0.000 0.428 40 L N 2.823 124.077 121.223 0.051 0.000 2.385 40 L HA 0.519 4.855 4.340 -0.007 0.000 0.273 40 L C -0.463 176.457 176.870 0.083 0.000 0.990 40 L CA -0.615 54.257 54.840 0.053 0.000 0.821 40 L CB 2.139 44.216 42.059 0.030 0.000 1.279 40 L HN 0.496 nan 8.230 nan 0.000 0.412 41 K N 3.938 124.353 120.400 0.026 0.000 2.347 41 K HA 0.274 4.589 4.320 -0.007 0.000 0.262 41 K C -0.525 175.988 176.600 -0.146 0.000 1.052 41 K CA -0.356 55.847 56.287 -0.140 0.000 0.946 41 K CB 0.322 32.802 32.500 -0.034 0.000 1.220 41 K HN 0.690 nan 8.250 nan 0.000 0.450 42 N N 3.364 121.958 118.700 -0.177 0.000 2.746 42 N HA -0.186 4.550 4.740 -0.007 0.000 0.250 42 N C 0.534 176.016 175.510 -0.047 0.000 1.055 42 N CA 1.232 54.221 53.050 -0.101 0.000 0.699 42 N CB -1.505 36.923 38.487 -0.099 0.000 0.919 42 N HN 1.069 nan 8.380 nan 0.000 0.548 43 G N -1.328 107.456 108.800 -0.027 0.000 2.245 43 G HA2 -0.353 3.603 3.960 -0.007 0.000 0.264 43 G HA3 -0.353 3.603 3.960 -0.007 0.000 0.264 43 G C -0.155 174.742 174.900 -0.006 0.000 0.985 43 G CA 0.818 45.912 45.100 -0.009 0.000 0.625 43 G HN 0.462 nan 8.290 nan 0.000 0.536 44 E N 0.582 120.776 120.200 -0.011 0.000 2.227 44 E HA 0.398 4.743 4.350 -0.007 0.000 0.282 44 E C 0.693 177.298 176.600 0.008 0.000 1.015 44 E CA -0.805 55.593 56.400 -0.002 0.000 0.823 44 E CB 1.123 30.820 29.700 -0.004 0.000 1.081 44 E HN 0.505 nan 8.360 nan 0.000 0.396 45 R N 3.182 123.686 120.500 0.008 0.000 2.570 45 R HA 0.129 4.465 4.340 -0.007 0.000 0.277 45 R C -0.049 176.263 176.300 0.020 0.000 1.039 45 R CA -0.015 56.091 56.100 0.010 0.000 1.065 45 R CB 0.260 30.562 30.300 0.002 0.000 0.964 45 R HN 0.471 nan 8.270 nan 0.000 0.428 46 I N 3.822 124.408 120.570 0.027 0.000 2.428 46 I HA 0.078 4.243 4.170 -0.007 0.000 0.296 46 I C 1.150 177.284 176.117 0.029 0.000 0.985 46 I CA -0.609 60.712 61.300 0.036 0.000 1.260 46 I CB 1.832 39.860 38.000 0.048 0.000 1.389 46 I HN 0.693 nan 8.210 nan 0.000 0.484 47 E N 3.595 123.812 120.200 0.029 0.000 2.030 47 E HA -0.008 4.338 4.350 -0.007 0.000 0.189 47 E C 0.519 177.135 176.600 0.026 0.000 0.974 47 E CA 0.897 57.312 56.400 0.026 0.000 0.807 47 E CB 0.065 29.779 29.700 0.023 0.000 0.771 47 E HN 0.424 nan 8.360 nan 0.000 0.451 48 K N 2.269 122.682 120.400 0.022 0.000 2.715 48 K HA 0.102 4.418 4.320 -0.007 0.000 0.248 48 K C -0.361 176.241 176.600 0.003 0.000 1.276 48 K CA -0.120 56.176 56.287 0.016 0.000 1.209 48 K CB -0.255 32.256 32.500 0.018 0.000 1.509 48 K HN -0.046 nan 8.250 nan 0.000 0.261 49 V N -0.510 119.409 119.914 0.008 0.000 2.398 49 V HA 0.368 4.484 4.120 -0.007 0.000 0.286 49 V C 0.074 176.123 176.094 -0.075 0.000 1.026 49 V CA -1.015 61.278 62.300 -0.011 0.000 0.868 49 V CB 1.569 33.436 31.823 0.075 0.000 0.982 49 V HN 0.176 nan 8.190 nan 0.000 0.443 50 E N 4.128 124.131 120.200 -0.328 0.000 2.280 50 E HA 0.528 4.873 4.350 -0.007 0.000 0.264 50 E C -0.586 175.626 176.600 -0.647 0.000 1.064 50 E CA -0.369 55.702 56.400 -0.547 0.000 0.900 50 E CB 1.659 30.870 29.700 -0.816 0.000 1.123 50 E HN 1.039 nan 8.360 nan 0.000 0.418 51 H N -2.502 116.221 119.070 -0.578 0.000 2.985 51 H HA 0.420 4.971 4.556 -0.008 0.000 0.360 51 H C -0.500 174.724 175.328 -0.174 0.000 1.221 51 H CA -0.842 54.866 56.048 -0.567 0.000 1.121 51 H CB 0.959 30.033 29.762 -1.146 0.000 1.854 51 H HN 0.465 nan 8.280 nan 0.000 0.551 52 S N 0.803 116.552 115.700 0.081 0.000 2.655 52 S HA 0.123 4.588 4.470 -0.007 0.000 0.265 52 S C -0.141 174.520 174.600 0.102 0.000 1.240 52 S CA -0.747 57.508 58.200 0.092 0.000 0.986 52 S CB 0.625 63.924 63.200 0.164 0.000 0.985 52 S HN 0.607 nan 8.310 nan 0.000 0.562 53 D N 0.331 120.773 120.400 0.069 0.000 2.390 53 D HA 0.176 4.812 4.640 -0.007 0.000 0.236 53 D C -0.113 176.238 176.300 0.086 0.000 1.189 53 D CA -0.086 53.965 54.000 0.085 0.000 0.887 53 D CB 0.150 40.978 40.800 0.047 0.000 1.198 53 D HN 0.495 nan 8.370 nan 0.000 0.444 54 L N 0.543 121.820 121.223 0.091 0.000 2.276 54 L HA 0.256 4.592 4.340 -0.007 0.000 0.286 54 L C -0.514 176.371 176.870 0.026 0.000 1.061 54 L CA 0.003 54.886 54.840 0.072 0.000 0.807 54 L CB 1.028 43.146 42.059 0.098 0.000 1.177 54 L HN 0.114 nan 8.230 nan 0.000 0.429 55 S N 5.574 121.139 115.700 -0.226 0.000 2.525 55 S HA 0.795 5.260 4.470 -0.007 0.000 0.290 55 S C -0.648 173.802 174.600 -0.251 0.000 1.152 55 S CA -0.420 57.525 58.200 -0.425 0.000 1.072 55 S CB 0.926 63.513 63.200 -1.021 0.000 1.027 55 S HN 0.582 nan 8.310 nan 0.000 0.500 56 F N -0.760 118.971 119.950 -0.364 0.000 2.715 56 F HA 0.874 5.398 4.527 -0.006 0.000 0.318 56 F C -0.110 175.487 175.800 -0.339 0.000 1.141 56 F CA -1.096 56.696 58.000 -0.347 0.000 0.950 56 F CB 0.778 39.445 39.000 -0.554 0.000 1.374 56 F HN 0.574 nan 8.300 nan 0.000 0.477 57 S N -0.201 115.413 115.700 -0.142 0.000 2.855 57 S HA 0.504 4.969 4.470 -0.007 0.000 0.308 57 S C 0.452 174.995 174.600 -0.094 0.000 1.077 57 S CA -0.807 57.283 58.200 -0.184 0.000 0.896 57 S CB 1.574 64.722 63.200 -0.088 0.000 1.339 57 S HN 0.750 nan 8.310 nan 0.000 0.602 58 K N 0.979 121.357 120.400 -0.036 0.000 2.009 58 K HA -0.131 4.184 4.320 -0.007 0.000 0.210 58 K C 1.159 177.839 176.600 0.133 0.000 1.049 58 K CA 2.086 58.393 56.287 0.034 0.000 0.929 58 K CB -0.687 31.848 32.500 0.057 0.000 0.714 58 K HN 0.813 nan 8.250 nan 0.000 0.440 59 D N -1.409 119.096 120.400 0.176 0.000 2.358 59 D HA -0.136 4.499 4.640 -0.007 0.000 0.241 59 D C -0.405 176.147 176.300 0.420 0.000 1.094 59 D CA 0.026 54.202 54.000 0.293 0.000 0.907 59 D CB -0.593 40.366 40.800 0.265 0.000 0.893 59 D HN 0.312 nan 8.370 nan 0.000 0.528 60 W N 0.831 122.261 121.300 0.217 0.000 4.435 60 W HA -0.272 4.384 4.660 -0.006 0.000 0.351 60 W C 0.123 176.710 176.519 0.114 0.000 1.319 60 W CA 0.614 58.061 57.345 0.170 0.000 0.791 60 W CB -2.431 27.107 29.460 0.130 0.000 2.419 60 W HN 0.176 nan 8.180 nan 0.000 1.406 61 S N 0.819 116.616 115.700 0.161 0.000 2.585 61 S HA 0.729 5.195 4.470 -0.007 0.000 0.273 61 S C -0.446 174.191 174.600 0.061 0.000 1.339 61 S CA 0.009 58.089 58.200 -0.200 0.000 1.028 61 S CB 1.505 64.392 63.200 -0.521 0.000 0.906 61 S HN 0.628 nan 8.310 nan 0.000 0.528 62 F N -1.111 118.711 119.950 -0.212 0.000 2.686 62 F HA 0.813 5.336 4.527 -0.007 0.000 0.311 62 F C -1.117 174.639 175.800 -0.074 0.000 1.128 62 F CA -1.705 56.230 58.000 -0.108 0.000 0.946 62 F CB 0.613 39.600 39.000 -0.023 0.000 1.336 62 F HN 0.748 nan 8.300 nan 0.000 0.457 63 Y N 1.192 121.463 120.300 -0.048 0.000 2.705 63 Y HA 0.950 5.496 4.550 -0.006 0.000 0.332 63 Y C -1.863 174.058 175.900 0.035 0.000 1.157 63 Y CA -1.996 55.948 58.100 -0.260 0.000 1.091 63 Y CB 1.725 39.957 38.460 -0.380 0.000 1.301 63 Y HN 1.089 nan 8.280 nan 0.000 0.488 64 L N 1.249 122.557 121.223 0.142 0.000 2.940 64 L HA 0.558 4.893 4.340 -0.007 0.000 0.247 64 L C -2.598 174.428 176.870 0.260 0.000 0.970 64 L CA -0.364 54.606 54.840 0.217 0.000 1.003 64 L CB 2.005 44.233 42.059 0.283 0.000 1.552 64 L HN 0.938 nan 8.230 nan 0.000 0.432 65 L N 3.700 125.117 121.223 0.323 0.000 2.410 65 L HA 0.725 5.061 4.340 -0.007 0.000 0.270 65 L C -1.785 175.279 176.870 0.324 0.000 0.983 65 L CA -0.016 55.070 54.840 0.410 0.000 0.822 65 L CB 1.750 44.075 42.059 0.443 0.000 1.285 65 L HN 0.572 nan 8.230 nan 0.000 0.409 66 Y N 4.580 125.041 120.300 0.269 0.000 2.446 66 Y HA 0.720 5.265 4.550 -0.007 0.000 0.338 66 Y C -0.782 175.238 175.900 0.200 0.000 1.055 66 Y CA -0.214 57.986 58.100 0.166 0.000 1.101 66 Y CB 1.895 40.394 38.460 0.065 0.000 1.221 66 Y HN 0.590 nan 8.280 nan 0.000 0.460 67 Y N -1.373 119.022 120.300 0.158 0.000 2.641 67 Y HA 0.710 5.256 4.550 -0.006 0.000 0.333 67 Y C -1.196 174.774 175.900 0.117 0.000 1.174 67 Y CA -1.207 56.939 58.100 0.077 0.000 1.057 67 Y CB 1.652 40.149 38.460 0.062 0.000 1.322 67 Y HN 0.536 nan 8.280 nan 0.000 0.457 68 T N 1.392 116.079 114.554 0.221 0.000 2.923 68 T HA 0.423 4.768 4.350 -0.007 0.000 0.311 68 T C -1.455 173.234 174.700 -0.018 0.000 1.183 68 T CA -0.646 61.525 62.100 0.118 0.000 1.020 68 T CB 1.205 70.058 68.868 -0.026 0.000 1.165 68 T HN 1.002 nan 8.240 nan 0.000 0.482 69 E N 3.622 123.632 120.200 -0.317 0.000 2.392 69 E HA 0.530 4.875 4.350 -0.007 0.000 0.264 69 E C -0.558 175.932 176.600 -0.184 0.000 1.024 69 E CA -0.211 55.680 56.400 -0.848 0.000 0.903 69 E CB 0.202 29.394 29.700 -0.846 0.000 0.963 69 E HN 0.496 nan 8.360 nan 0.000 0.432 70 F N -0.684 118.983 119.950 -0.472 0.000 2.779 70 F HA 0.675 5.198 4.527 -0.008 0.000 0.316 70 F C -1.356 174.285 175.800 -0.266 0.000 1.164 70 F CA -0.853 56.951 58.000 -0.326 0.000 0.924 70 F CB 1.288 40.016 39.000 -0.453 0.000 1.348 70 F HN 0.512 nan 8.300 nan 0.000 0.467 71 T N 2.481 116.728 114.554 -0.511 0.000 3.078 71 T HA 0.576 4.922 4.350 -0.007 0.000 0.328 71 T C -3.113 171.362 174.700 -0.375 0.000 0.987 71 T CA -1.423 60.349 62.100 -0.547 0.000 1.049 71 T CB 1.059 69.777 68.868 -0.250 0.000 1.011 71 T HN 0.679 nan 8.240 nan 0.000 0.463 72 P HA 0.371 nan 4.420 nan 0.000 0.270 72 P C -0.153 177.212 177.300 0.109 0.000 1.223 72 P CA 0.087 63.167 63.100 -0.033 0.000 0.785 72 P CB 0.825 32.548 31.700 0.038 0.000 0.923 73 T N -2.429 112.269 114.554 0.240 0.000 2.778 73 T HA 0.357 4.703 4.350 -0.007 0.000 0.293 73 T C 0.701 175.505 174.700 0.172 0.000 1.144 73 T CA -0.627 61.566 62.100 0.155 0.000 1.010 73 T CB 1.113 70.051 68.868 0.116 0.000 1.325 73 T HN 0.192 nan 8.240 nan 0.000 0.515 74 E N 0.480 120.742 120.200 0.104 0.000 2.170 74 E HA 0.046 4.391 4.350 -0.007 0.000 0.191 74 E C 1.864 178.505 176.600 0.069 0.000 0.981 74 E CA 0.804 57.252 56.400 0.079 0.000 0.830 74 E CB -0.337 29.389 29.700 0.045 0.000 0.775 74 E HN 0.819 nan 8.360 nan 0.000 0.470 75 K N 0.735 121.172 120.400 0.062 0.000 2.097 75 K HA -0.015 4.301 4.320 -0.007 0.000 0.205 75 K C 0.041 176.657 176.600 0.027 0.000 1.050 75 K CA 1.007 57.316 56.287 0.037 0.000 0.938 75 K CB -0.130 32.386 32.500 0.027 0.000 0.718 75 K HN -0.053 nan 8.250 nan 0.000 0.442 76 D N 1.987 122.416 120.400 0.050 0.000 2.304 76 D HA 0.135 4.770 4.640 -0.007 0.000 0.250 76 D C -0.452 175.807 176.300 -0.068 0.000 1.107 76 D CA 0.067 54.032 54.000 -0.058 0.000 0.885 76 D CB 1.062 41.815 40.800 -0.079 0.000 1.192 76 D HN 0.081 nan 8.370 nan 0.000 0.436 77 E N 1.702 121.785 120.200 -0.194 0.000 2.134 77 E HA 0.250 4.595 4.350 -0.007 0.000 0.278 77 E C -0.946 175.547 176.600 -0.178 0.000 0.959 77 E CA -0.545 55.812 56.400 -0.072 0.000 0.783 77 E CB 0.863 30.542 29.700 -0.035 0.000 1.095 77 E HN 0.360 nan 8.360 nan 0.000 0.399 78 Y N 0.514 120.970 120.300 0.260 0.000 2.429 78 Y HA 0.664 5.210 4.550 -0.007 0.000 0.342 78 Y C 0.265 176.279 175.900 0.190 0.000 1.004 78 Y CA -0.731 57.492 58.100 0.206 0.000 1.075 78 Y CB 2.234 40.818 38.460 0.208 0.000 1.214 78 Y HN 0.535 nan 8.280 nan 0.000 0.455 79 A N 1.061 124.031 122.820 0.251 0.000 2.612 79 A HA 0.632 4.948 4.320 -0.007 0.000 0.293 79 A C -1.830 175.805 177.584 0.084 0.000 1.075 79 A CA -0.728 51.407 52.037 0.164 0.000 0.680 79 A CB 0.995 20.069 19.000 0.123 0.000 1.279 79 A HN 0.816 nan 8.150 nan 0.000 0.411 80 c N 0.670 119.310 118.600 0.068 0.000 2.376 80 c HA 0.895 5.461 4.570 -0.007 0.000 0.335 80 c C 0.120 174.218 174.090 0.013 0.000 1.229 80 c CA -0.360 55.983 56.329 0.023 0.000 1.867 80 c CB 0.607 43.137 42.510 0.033 0.000 2.319 80 c HN 0.919 nan 8.230 nan 0.000 0.515 81 R N 4.204 124.690 120.500 -0.024 0.000 2.532 81 R HA 0.754 5.090 4.340 -0.007 0.000 0.297 81 R C -2.011 174.261 176.300 -0.047 0.000 0.984 81 R CA -0.356 55.731 56.100 -0.021 0.000 0.884 81 R CB 1.550 31.839 30.300 -0.019 0.000 1.182 81 R HN 0.618 nan 8.270 nan 0.000 0.442 82 V N 3.986 123.889 119.914 -0.019 0.000 2.680 82 V HA 0.468 4.583 4.120 -0.007 0.000 0.309 82 V C -0.617 175.489 176.094 0.020 0.000 1.052 82 V CA -0.950 61.341 62.300 -0.015 0.000 0.908 82 V CB 2.092 33.918 31.823 0.004 0.000 1.001 82 V HN 0.745 nan 8.190 nan 0.000 0.431 83 N N 2.822 121.540 118.700 0.029 0.000 2.399 83 N HA 0.465 5.200 4.740 -0.007 0.000 0.280 83 N C -1.437 174.151 175.510 0.130 0.000 1.008 83 N CA -0.327 52.757 53.050 0.057 0.000 0.894 83 N CB 1.502 39.998 38.487 0.014 0.000 1.273 83 N HN 0.915 nan 8.380 nan 0.000 0.486 84 H N 1.389 120.468 119.070 0.015 0.000 3.046 84 H HA 0.083 4.634 4.556 -0.007 0.000 0.363 84 H C 1.090 176.436 175.328 0.030 0.000 1.203 84 H CA -0.485 55.582 56.048 0.031 0.000 1.169 84 H CB 1.756 31.562 29.762 0.073 0.000 1.851 84 H HN 0.212 nan 8.280 nan 0.000 0.546 85 V N 1.710 121.335 119.914 -0.482 0.000 2.277 85 V HA -0.286 3.830 4.120 -0.007 0.000 0.253 85 V C 2.158 178.190 176.094 -0.103 0.000 1.067 85 V CA 2.784 64.909 62.300 -0.292 0.000 1.047 85 V CB -1.854 29.763 31.823 -0.343 0.000 0.649 85 V HN 0.861 nan 8.190 nan 0.000 0.447 86 T N -1.480 113.085 114.554 0.019 0.000 3.007 86 T HA 0.100 4.446 4.350 -0.007 0.000 0.270 86 T C 0.635 175.421 174.700 0.144 0.000 1.107 86 T CA 0.685 62.888 62.100 0.171 0.000 1.118 86 T CB -0.807 68.263 68.868 0.336 0.000 0.889 86 T HN 0.496 nan 8.240 nan 0.000 0.506 87 L N 2.390 123.700 121.223 0.145 0.000 2.275 87 L HA 0.390 4.725 4.340 -0.007 0.000 0.288 87 L C 1.601 178.502 176.870 0.052 0.000 1.046 87 L CA -0.595 54.304 54.840 0.098 0.000 0.805 87 L CB 1.645 43.770 42.059 0.110 0.000 1.193 87 L HN 0.183 nan 8.230 nan 0.000 0.426 88 S N 1.355 117.078 115.700 0.039 0.000 2.461 88 S HA 0.050 4.515 4.470 -0.007 0.000 0.228 88 S C 0.562 175.173 174.600 0.020 0.000 1.005 88 S CA 0.165 58.378 58.200 0.022 0.000 0.942 88 S CB 0.149 63.360 63.200 0.018 0.000 0.776 88 S HN 0.727 nan 8.310 nan 0.000 0.514 89 Q N 0.455 120.271 119.800 0.027 0.000 2.501 89 Q HA 0.524 4.860 4.340 -0.007 0.000 0.288 89 Q C -3.131 172.886 176.000 0.029 0.000 1.051 89 Q CA -2.447 53.370 55.803 0.022 0.000 0.788 89 Q CB 1.955 30.704 28.738 0.018 0.000 1.469 89 Q HN 0.035 nan 8.270 nan 0.000 0.416 90 P HA -0.038 nan 4.420 nan 0.000 0.263 90 P C -1.347 175.969 177.300 0.026 0.000 1.195 90 P CA 0.214 63.327 63.100 0.022 0.000 0.762 90 P CB 0.352 32.058 31.700 0.011 0.000 0.799 91 K N 3.998 124.418 120.400 0.033 0.000 2.172 91 K HA 0.474 4.789 4.320 -0.007 0.000 0.276 91 K C -0.819 175.798 176.600 0.030 0.000 1.013 91 K CA -0.419 55.889 56.287 0.034 0.000 0.913 91 K CB 0.394 32.919 32.500 0.042 0.000 1.055 91 K HN 0.374 nan 8.250 nan 0.000 0.461 92 I N 4.530 125.120 120.570 0.033 0.000 2.447 92 I HA 0.241 4.406 4.170 -0.007 0.000 0.287 92 I C -1.032 175.115 176.117 0.050 0.000 1.023 92 I CA -1.213 60.110 61.300 0.037 0.000 1.083 92 I CB 2.093 40.113 38.000 0.033 0.000 1.245 92 I HN 0.321 nan 8.210 nan 0.000 0.434 93 V N 6.339 126.291 119.914 0.063 0.000 2.459 93 V HA 0.380 4.495 4.120 -0.007 0.000 0.295 93 V C 0.078 176.238 176.094 0.110 0.000 1.029 93 V CA -0.861 61.489 62.300 0.083 0.000 0.874 93 V CB 1.828 33.707 31.823 0.094 0.000 0.985 93 V HN 0.632 nan 8.190 nan 0.000 0.438 94 K N 2.646 123.115 120.400 0.115 0.000 2.118 94 K HA 0.282 4.597 4.320 -0.007 0.000 0.264 94 K C -0.786 175.950 176.600 0.227 0.000 1.000 94 K CA -0.525 55.854 56.287 0.153 0.000 0.929 94 K CB 1.319 33.882 32.500 0.105 0.000 1.021 94 K HN 0.682 nan 8.250 nan 0.000 0.463 95 W N 3.750 125.106 121.300 0.093 0.000 2.419 95 W HA 0.072 4.727 4.660 -0.008 0.000 0.312 95 W C -0.674 175.913 176.519 0.114 0.000 1.323 95 W CA -0.183 57.225 57.345 0.105 0.000 1.293 95 W CB 0.331 29.861 29.460 0.116 0.000 1.324 95 W HN 0.387 nan 8.180 nan 0.000 0.512 96 D N 5.929 126.135 120.400 -0.323 0.000 2.453 96 D HA 0.131 4.767 4.640 -0.007 0.000 0.238 96 D C 1.402 177.338 176.300 -0.607 0.000 1.088 96 D CA -0.502 53.235 54.000 -0.438 0.000 0.854 96 D CB 1.007 41.712 40.800 -0.157 0.000 1.076 96 D HN 0.673 nan 8.370 nan 0.000 0.533 97 R N 2.211 122.172 120.500 -0.899 0.000 2.285 97 R HA -0.038 4.298 4.340 -0.007 0.000 0.213 97 R C -0.254 175.943 176.300 -0.172 0.000 1.068 97 R CA 0.976 56.741 56.100 -0.558 0.000 1.004 97 R CB 0.172 30.135 30.300 -0.562 0.000 0.873 97 R HN 0.121 nan 8.270 nan 0.000 0.467 98 D N -0.468 119.834 120.400 -0.163 0.000 2.379 98 D HA 0.139 4.774 4.640 -0.007 0.000 0.208 98 D C 0.553 176.831 176.300 -0.038 0.000 1.065 98 D CA 0.362 54.320 54.000 -0.070 0.000 0.848 98 D CB 0.334 41.093 40.800 -0.068 0.000 0.949 98 D HN 0.139 nan 8.370 nan 0.000 0.509 99 M N 0.000 119.574 119.600 -0.044 0.000 2.572 99 M HA 0.000 4.476 4.480 -0.007 0.000 0.227 99 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 99 M CB 0.000 32.597 32.600 -0.006 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411