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 3hfk_1_D DATA FIRST_RESID 0 DATA SEQUENCE RMIRILYLLV KPESMSHEQF RKECVVHFQM SAGMPGLHKY EVRLVAGNPT DATA SEQUENCE DTAVPYLDVG RIDAIGECWF ASEEQYQVYM ESDIRKAWFE HGKYFIGQLK DATA SEQUENCE PFVTEELV 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 R HA 0.000 nan 4.340 nan 0.000 0.208 0 R C 0.000 176.330 176.300 0.050 0.000 0.893 0 R CA 0.000 56.119 56.100 0.032 0.000 0.921 0 R CB 0.000 30.317 30.300 0.028 0.000 0.687 1 M N 2.465 122.102 119.600 0.061 0.000 2.105 1 M HA 0.395 4.874 4.480 -0.001 0.000 0.350 1 M C -0.594 175.768 176.300 0.103 0.000 1.308 1 M CA -0.077 55.284 55.300 0.102 0.000 1.108 1 M CB 0.563 33.247 32.600 0.140 0.000 1.622 1 M HN 0.342 nan 8.290 nan 0.000 0.468 2 I N 5.642 126.300 120.570 0.148 0.000 2.556 2 I HA 0.161 4.330 4.170 -0.001 0.000 0.284 2 I C 0.086 176.275 176.117 0.120 0.000 1.114 2 I CA 0.214 61.595 61.300 0.135 0.000 1.418 2 I CB 0.336 38.447 38.000 0.185 0.000 1.394 2 I HN 0.633 nan 8.210 nan 0.000 0.552 3 R N 6.821 127.302 120.500 -0.032 0.000 2.561 3 R HA 0.699 5.039 4.340 -0.001 0.000 0.297 3 R C -1.209 175.004 176.300 -0.146 0.000 0.969 3 R CA -0.676 55.288 56.100 -0.227 0.000 0.879 3 R CB 2.306 32.338 30.300 -0.447 0.000 1.178 3 R HN 0.526 nan 8.270 nan 0.000 0.445 4 I N 4.096 124.589 120.570 -0.129 0.000 2.447 4 I HA 0.322 4.492 4.170 -0.001 0.000 0.287 4 I C -0.929 175.005 176.117 -0.305 0.000 1.023 4 I CA -0.890 60.308 61.300 -0.169 0.000 1.083 4 I CB 1.914 39.885 38.000 -0.049 0.000 1.245 4 I HN 0.345 nan 8.210 nan 0.000 0.434 5 L N 7.080 128.125 121.223 -0.296 0.000 2.322 5 L HA 0.572 4.911 4.340 -0.001 0.000 0.279 5 L C -1.527 175.204 176.870 -0.231 0.000 1.036 5 L CA -0.125 54.629 54.840 -0.143 0.000 0.807 5 L CB 1.195 43.262 42.059 0.013 0.000 1.226 5 L HN 0.349 nan 8.230 nan 0.000 0.433 6 Y N 4.346 124.735 120.300 0.147 0.000 2.425 6 Y HA 0.508 5.057 4.550 -0.001 0.000 0.344 6 Y C -0.679 175.276 175.900 0.091 0.000 0.969 6 Y CA -0.769 57.377 58.100 0.077 0.000 1.052 6 Y CB 1.714 40.215 38.460 0.068 0.000 1.215 6 Y HN 0.324 nan 8.280 nan 0.000 0.451 7 L N 5.075 126.406 121.223 0.179 0.000 2.265 7 L HA 0.476 4.816 4.340 -0.001 0.000 0.288 7 L C -0.736 176.185 176.870 0.085 0.000 1.058 7 L CA -0.458 54.465 54.840 0.139 0.000 0.809 7 L CB 0.556 42.677 42.059 0.103 0.000 1.179 7 L HN 0.450 nan 8.230 nan 0.000 0.429 8 L N 4.456 125.734 121.223 0.092 0.000 2.307 8 L HA 0.635 4.974 4.340 -0.001 0.000 0.284 8 L C -0.482 176.360 176.870 -0.048 0.000 1.023 8 L CA -0.877 53.980 54.840 0.027 0.000 0.810 8 L CB 2.061 44.204 42.059 0.140 0.000 1.231 8 L HN 0.266 nan 8.230 nan 0.000 0.423 9 V N 2.578 122.400 119.914 -0.153 0.000 2.448 9 V HA 0.281 4.400 4.120 -0.001 0.000 0.295 9 V C 0.113 175.976 176.094 -0.386 0.000 1.025 9 V CA -0.974 61.176 62.300 -0.250 0.000 0.859 9 V CB 1.804 33.525 31.823 -0.169 0.000 0.988 9 V HN 0.796 nan 8.190 nan 0.000 0.431 10 K N 4.894 124.893 120.400 -0.670 0.000 2.276 10 K HA 0.402 4.722 4.320 -0.001 0.000 0.259 10 K C -2.681 173.719 176.600 -0.333 0.000 1.001 10 K CA -1.241 54.666 56.287 -0.633 0.000 0.927 10 K CB 0.123 32.060 32.500 -0.938 0.000 0.969 10 K HN 0.318 nan 8.250 nan 0.000 0.490 11 P HA 0.018 nan 4.420 nan 0.000 0.271 11 P C 0.024 177.216 177.300 -0.180 0.000 1.218 11 P CA -0.233 62.753 63.100 -0.190 0.000 0.780 11 P CB 0.703 32.294 31.700 -0.181 0.000 0.901 12 E N 0.940 121.051 120.200 -0.147 0.000 2.333 12 E HA -0.115 4.235 4.350 -0.001 0.000 0.198 12 E C 1.413 177.949 176.600 -0.108 0.000 1.007 12 E CA 1.299 57.621 56.400 -0.129 0.000 0.845 12 E CB -0.292 29.348 29.700 -0.100 0.000 0.766 12 E HN 0.505 nan 8.360 nan 0.000 0.507 13 S N -0.562 115.080 115.700 -0.097 0.000 2.607 13 S HA 0.056 4.526 4.470 -0.001 0.000 0.224 13 S C 0.961 175.518 174.600 -0.071 0.000 0.969 13 S CA -0.028 58.129 58.200 -0.071 0.000 0.927 13 S CB 0.023 63.190 63.200 -0.055 0.000 0.772 13 S HN 0.077 nan 8.310 nan 0.000 0.533 14 M N 2.625 122.166 119.600 -0.099 0.000 2.456 14 M HA 0.456 4.935 4.480 -0.001 0.000 0.324 14 M C -0.255 175.994 176.300 -0.085 0.000 1.124 14 M CA -0.501 54.756 55.300 -0.071 0.000 0.959 14 M CB 2.084 34.645 32.600 -0.066 0.000 1.692 14 M HN 0.305 nan 8.290 nan 0.000 0.444 15 S N 1.768 117.451 115.700 -0.028 0.000 2.614 15 S HA 0.234 4.703 4.470 -0.001 0.000 0.265 15 S C 0.902 175.511 174.600 0.015 0.000 1.303 15 S CA -0.485 57.697 58.200 -0.031 0.000 1.000 15 S CB 0.592 63.812 63.200 0.033 0.000 0.935 15 S HN 0.821 nan 8.310 nan 0.000 0.551 16 H N 0.648 119.762 119.070 0.073 0.000 2.353 16 H HA -0.060 4.495 4.556 -0.002 0.000 0.300 16 H C 2.114 177.549 175.328 0.180 0.000 1.090 16 H CA 2.192 58.312 56.048 0.120 0.000 1.327 16 H CB -0.348 29.458 29.762 0.073 0.000 1.383 16 H HN 0.876 nan 8.280 nan 0.000 0.508 17 E N 0.961 121.304 120.200 0.239 0.000 2.077 17 E HA -0.180 4.169 4.350 -0.001 0.000 0.193 17 E C 2.311 179.003 176.600 0.153 0.000 0.989 17 E CA 1.324 57.825 56.400 0.168 0.000 0.800 17 E CB -0.041 29.727 29.700 0.114 0.000 0.746 17 E HN 0.202 nan 8.360 nan 0.000 0.452 18 Q N -0.593 119.296 119.800 0.148 0.000 2.084 18 Q HA -0.111 4.228 4.340 -0.001 0.000 0.202 18 Q C 1.934 178.035 176.000 0.169 0.000 0.978 18 Q CA 1.687 57.571 55.803 0.136 0.000 0.844 18 Q CB -0.748 28.060 28.738 0.116 0.000 0.898 18 Q HN 0.437 nan 8.270 nan 0.000 0.426 19 F N 0.739 120.737 119.950 0.080 0.000 2.095 19 F HA -0.194 4.334 4.527 0.001 0.000 0.298 19 F C 2.318 178.203 175.800 0.142 0.000 1.104 19 F CA 2.084 60.162 58.000 0.129 0.000 1.232 19 F CB -0.341 38.739 39.000 0.133 0.000 0.987 19 F HN 0.074 nan 8.300 nan 0.000 0.475 20 R N 0.565 121.117 120.500 0.088 0.000 2.091 20 R HA -0.208 4.132 4.340 -0.001 0.000 0.238 20 R C 2.270 178.522 176.300 -0.081 0.000 1.136 20 R CA 2.031 58.119 56.100 -0.022 0.000 0.959 20 R CB -0.249 30.106 30.300 0.092 0.000 0.856 20 R HN 0.301 nan 8.270 nan 0.000 0.437 21 K N -0.160 120.227 120.400 -0.021 0.000 2.057 21 K HA -0.116 4.203 4.320 -0.001 0.000 0.206 21 K C 2.011 178.569 176.600 -0.070 0.000 1.050 21 K CA 1.327 57.605 56.287 -0.016 0.000 0.935 21 K CB 0.033 32.553 32.500 0.034 0.000 0.715 21 K HN 0.151 nan 8.250 nan 0.000 0.439 22 E N 0.476 120.595 120.200 -0.135 0.000 2.150 22 E HA -0.148 4.202 4.350 -0.001 0.000 0.193 22 E C 2.156 178.360 176.600 -0.660 0.000 0.985 22 E CA 0.750 56.978 56.400 -0.288 0.000 0.814 22 E CB -0.541 28.995 29.700 -0.273 0.000 0.752 22 E HN 0.299 nan 8.360 nan 0.000 0.466 23 C N 0.460 119.383 119.300 -0.629 0.000 2.413 23 C HA -0.109 4.351 4.460 -0.001 0.000 0.276 23 C C 2.864 177.831 174.990 -0.038 0.000 1.236 23 C CA 0.634 59.434 59.018 -0.364 0.000 1.735 23 C CB -0.959 26.632 27.740 -0.249 0.000 2.031 23 C HN 0.198 nan 8.230 nan 0.000 0.474 24 V N 0.342 120.236 119.914 -0.033 0.000 2.358 24 V HA -0.174 3.945 4.120 -0.001 0.000 0.246 24 V C 2.410 178.578 176.094 0.123 0.000 1.047 24 V CA 1.924 64.272 62.300 0.080 0.000 1.035 24 V CB -0.680 31.164 31.823 0.035 0.000 0.658 24 V HN 0.461 nan 8.190 nan 0.000 0.452 25 V N -0.341 119.584 119.914 0.018 0.000 2.343 25 V HA -0.313 3.807 4.120 -0.001 0.000 0.247 25 V C 2.405 178.503 176.094 0.006 0.000 1.051 25 V CA 2.497 64.777 62.300 -0.034 0.000 1.036 25 V CB -0.842 30.904 31.823 -0.129 0.000 0.654 25 V HN 0.653 nan 8.190 nan 0.000 0.451 26 H N -0.972 118.080 119.070 -0.031 0.000 2.389 26 H HA -0.168 4.388 4.556 -0.000 0.000 0.299 26 H C 1.877 177.470 175.328 0.441 0.000 1.081 26 H CA 1.938 58.105 56.048 0.198 0.000 1.345 26 H CB -0.210 29.626 29.762 0.122 0.000 1.393 26 H HN 0.419 nan 8.280 nan 0.000 0.520 27 F N 1.080 121.258 119.950 0.379 0.000 2.102 27 F HA -0.179 4.348 4.527 -0.001 0.000 0.298 27 F C 2.306 178.190 175.800 0.140 0.000 1.105 27 F CA 1.615 59.844 58.000 0.382 0.000 1.239 27 F CB -0.372 38.797 39.000 0.280 0.000 0.991 27 F HN 0.183 nan 8.300 nan 0.000 0.474 28 Q N -0.143 119.664 119.800 0.012 0.000 2.096 28 Q HA -0.264 4.076 4.340 -0.001 0.000 0.204 28 Q C 2.272 178.127 176.000 -0.242 0.000 0.982 28 Q CA 2.344 58.066 55.803 -0.135 0.000 0.850 28 Q CB -0.345 28.389 28.738 -0.008 0.000 0.901 28 Q HN 0.496 nan 8.270 nan 0.000 0.422 29 M N 0.291 119.775 119.600 -0.193 0.000 2.213 29 M HA -0.151 4.329 4.480 -0.001 0.000 0.263 29 M C 2.283 178.273 176.300 -0.517 0.000 1.062 29 M CA 1.487 56.636 55.300 -0.252 0.000 1.105 29 M CB -0.218 32.331 32.600 -0.086 0.000 1.385 29 M HN 0.210 nan 8.290 nan 0.000 0.417 30 S N 0.371 115.661 115.700 -0.683 0.000 2.481 30 S HA 0.148 4.617 4.470 -0.001 0.000 0.231 30 S C 1.048 175.272 174.600 -0.627 0.000 0.996 30 S CA 0.149 57.766 58.200 -0.971 0.000 0.942 30 S CB -0.626 62.074 63.200 -0.834 0.000 0.768 30 S HN 0.364 nan 8.310 nan 0.000 0.520 31 A N 1.144 123.662 122.820 -0.503 0.000 2.548 31 A HA 0.480 4.800 4.320 -0.001 0.000 0.247 31 A C 1.523 178.944 177.584 -0.271 0.000 1.067 31 A CA 0.255 52.075 52.037 -0.362 0.000 0.757 31 A CB -1.229 17.597 19.000 -0.290 0.000 0.996 31 A HN 1.643 nan 8.150 nan 0.000 0.504 32 G N 1.282 109.955 108.800 -0.211 0.000 2.179 32 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.257 32 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.257 32 G C 0.263 175.076 174.900 -0.144 0.000 1.010 32 G CA 0.687 45.699 45.100 -0.146 0.000 0.736 32 G HN 1.490 nan 8.290 nan 0.000 0.513 33 M N 1.191 120.669 119.600 -0.203 0.000 2.284 33 M HA 0.447 4.927 4.480 -0.001 0.000 0.351 33 M C -1.796 174.494 176.300 -0.016 0.000 1.443 33 M CA -1.990 53.209 55.300 -0.170 0.000 1.031 33 M CB 0.098 32.530 32.600 -0.280 0.000 1.893 33 M HN -0.001 nan 8.290 nan 0.000 0.456 34 P HA 0.191 nan 4.420 nan 0.000 0.262 34 P C 0.537 177.953 177.300 0.194 0.000 1.182 34 P CA 1.267 64.411 63.100 0.073 0.000 0.761 34 P CB 0.445 32.169 31.700 0.040 0.000 0.795 35 G N 1.939 110.851 108.800 0.187 0.000 2.234 35 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.260 35 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.260 35 G C -0.175 174.929 174.900 0.340 0.000 0.987 35 G CA -0.046 45.216 45.100 0.270 0.000 0.625 35 G HN 0.584 nan 8.290 nan 0.000 0.532 36 L N 0.652 122.019 121.223 0.240 0.000 2.264 36 L HA 0.802 5.142 4.340 -0.001 0.000 0.289 36 L C 1.330 178.243 176.870 0.072 0.000 1.044 36 L CA -0.217 54.687 54.840 0.107 0.000 0.807 36 L CB 1.213 43.296 42.059 0.040 0.000 1.192 36 L HN 0.267 nan 8.230 nan 0.000 0.425 37 H N 4.258 123.311 119.070 -0.028 0.000 2.372 37 H HA 0.211 4.766 4.556 -0.001 0.000 0.301 37 H C -0.005 175.290 175.328 -0.055 0.000 1.065 37 H CA 1.604 57.646 56.048 -0.011 0.000 1.364 37 H CB 0.394 30.177 29.762 0.035 0.000 1.406 37 H HN 0.602 nan 8.280 nan 0.000 0.521 38 K N -0.988 119.346 120.400 -0.110 0.000 2.562 38 K HA 0.211 4.530 4.320 -0.001 0.000 0.267 38 K C -2.195 174.563 176.600 0.264 0.000 0.938 38 K CA -0.962 55.232 56.287 -0.154 0.000 0.840 38 K CB 1.444 33.582 32.500 -0.603 0.000 1.390 38 K HN 0.089 nan 8.250 nan 0.000 0.428 39 Y N 1.663 122.067 120.300 0.173 0.000 2.462 39 Y HA 0.499 5.049 4.550 -0.001 0.000 0.346 39 Y C -1.485 174.719 175.900 0.507 0.000 0.976 39 Y CA -0.617 57.733 58.100 0.416 0.000 1.044 39 Y CB 2.037 40.727 38.460 0.382 0.000 1.230 39 Y HN 0.735 nan 8.280 nan 0.000 0.455 40 E N 4.604 124.714 120.200 -0.149 0.000 2.292 40 E HA 0.630 4.980 4.350 -0.001 0.000 0.272 40 E C -2.279 174.050 176.600 -0.451 0.000 0.881 40 E CA -0.918 55.371 56.400 -0.184 0.000 0.754 40 E CB 2.352 32.130 29.700 0.130 0.000 1.201 40 E HN 0.588 nan 8.360 nan 0.000 0.425 41 V N 5.037 124.776 119.914 -0.292 0.000 2.638 41 V HA 0.691 4.810 4.120 -0.001 0.000 0.306 41 V C -1.438 174.645 176.094 -0.019 0.000 1.052 41 V CA -0.439 61.814 62.300 -0.079 0.000 0.885 41 V CB 1.563 33.463 31.823 0.128 0.000 0.999 41 V HN 0.780 nan 8.190 nan 0.000 0.424 42 R N 5.658 126.186 120.500 0.046 0.000 2.771 42 R HA 0.669 5.009 4.340 -0.001 0.000 0.274 42 R C -1.482 174.878 176.300 0.101 0.000 0.987 42 R CA -0.998 55.128 56.100 0.043 0.000 0.908 42 R CB 1.924 32.242 30.300 0.031 0.000 1.213 42 R HN 0.602 nan 8.270 nan 0.000 0.468 43 L N 1.514 122.794 121.223 0.095 0.000 2.452 43 L HA 0.224 4.564 4.340 -0.001 0.000 0.267 43 L C 0.077 177.009 176.870 0.104 0.000 1.188 43 L CA -0.926 53.997 54.840 0.138 0.000 0.821 43 L CB 1.297 43.427 42.059 0.118 0.000 1.102 43 L HN 0.376 nan 8.230 nan 0.000 0.470 44 V N 2.676 122.656 119.914 0.111 0.000 2.405 44 V HA 0.113 4.232 4.120 -0.001 0.000 0.264 44 V C 0.912 177.027 176.094 0.035 0.000 1.048 44 V CA 0.313 62.654 62.300 0.069 0.000 0.966 44 V CB 0.744 32.607 31.823 0.067 0.000 1.015 44 V HN 0.987 nan 8.190 nan 0.000 0.477 45 A N 4.081 126.916 122.820 0.025 0.000 2.197 45 A HA 0.634 4.954 4.320 -0.001 0.000 0.210 45 A C 1.068 178.650 177.584 -0.003 0.000 1.180 45 A CA 0.668 52.708 52.037 0.005 0.000 0.846 45 A CB 0.326 19.330 19.000 0.008 0.000 0.884 45 A HN 0.934 nan 8.150 nan 0.000 0.487 46 G N -0.425 108.380 108.800 0.007 0.000 2.719 46 G HA2 0.478 4.437 3.960 -0.001 0.000 0.298 46 G HA3 0.478 4.437 3.960 -0.001 0.000 0.298 46 G C -1.385 173.525 174.900 0.017 0.000 1.411 46 G CA -0.509 44.594 45.100 0.004 0.000 0.991 46 G HN 0.039 nan 8.290 nan 0.000 0.509 47 N N 2.536 121.242 118.700 0.010 0.000 2.813 47 N HA 0.241 4.980 4.740 -0.001 0.000 0.282 47 N C -2.450 173.051 175.510 -0.015 0.000 1.748 47 N CA -0.673 52.394 53.050 0.028 0.000 0.860 47 N CB 1.899 40.411 38.487 0.041 0.000 1.204 47 N HN 0.402 nan 8.380 nan 0.000 0.490 48 P HA 0.064 nan 4.420 nan 0.000 0.265 48 P C 0.753 177.961 177.300 -0.153 0.000 1.193 48 P CA 0.142 63.205 63.100 -0.061 0.000 0.765 48 P CB 0.910 32.595 31.700 -0.024 0.000 0.823 49 T N -3.184 111.202 114.554 -0.281 0.000 3.040 49 T HA 0.035 4.384 4.350 -0.001 0.000 0.266 49 T C 0.642 175.136 174.700 -0.343 0.000 1.005 49 T CA -0.066 61.656 62.100 -0.630 0.000 0.906 49 T CB -0.414 67.968 68.868 -0.809 0.000 1.082 49 T HN 0.315 nan 8.240 nan 0.000 0.531 50 D N 3.777 124.075 120.400 -0.170 0.000 2.841 50 D HA 0.071 4.711 4.640 -0.001 0.000 0.244 50 D C 0.668 176.946 176.300 -0.035 0.000 1.228 50 D CA 0.021 53.969 54.000 -0.087 0.000 0.872 50 D CB -0.486 40.274 40.800 -0.067 0.000 1.082 50 D HN 0.547 nan 8.370 nan 0.000 0.457 51 T N -3.815 110.735 114.554 -0.007 0.000 2.899 51 T HA 0.415 4.765 4.350 -0.001 0.000 0.295 51 T C 1.241 175.961 174.700 0.034 0.000 1.033 51 T CA -0.384 61.742 62.100 0.043 0.000 1.084 51 T CB 1.897 70.839 68.868 0.123 0.000 0.979 51 T HN 0.072 nan 8.240 nan 0.000 0.532 52 A N 1.938 124.774 122.820 0.028 0.000 2.251 52 A HA 0.475 4.794 4.320 -0.001 0.000 0.209 52 A C 1.065 178.662 177.584 0.022 0.000 1.187 52 A CA 0.316 52.364 52.037 0.019 0.000 0.823 52 A CB -0.535 18.472 19.000 0.012 0.000 0.846 52 A HN 1.233 nan 8.150 nan 0.000 0.486 53 V N -3.924 116.009 119.914 0.031 0.000 3.113 53 V HA 0.685 4.805 4.120 -0.001 0.000 0.316 53 V C -3.205 172.919 176.094 0.049 0.000 1.125 53 V CA -2.751 59.567 62.300 0.029 0.000 1.026 53 V CB 1.367 33.200 31.823 0.017 0.000 1.080 53 V HN 0.034 nan 8.190 nan 0.000 0.444 54 P HA 0.092 nan 4.420 nan 0.000 0.262 54 P C -1.181 176.171 177.300 0.086 0.000 1.182 54 P CA 0.488 63.623 63.100 0.059 0.000 0.761 54 P CB -0.239 31.478 31.700 0.028 0.000 0.795 55 Y N 4.692 124.990 120.300 -0.004 0.000 2.442 55 Y HA 0.274 4.824 4.550 -0.001 0.000 0.330 55 Y C -0.352 175.547 175.900 -0.002 0.000 1.129 55 Y CA -0.617 57.481 58.100 -0.004 0.000 1.365 55 Y CB 0.252 38.710 38.460 -0.003 0.000 1.233 55 Y HN 0.223 nan 8.280 nan 0.000 0.529 56 L N 7.323 128.106 121.223 -0.733 0.000 2.275 56 L HA 0.326 4.666 4.340 -0.001 0.000 0.288 56 L C -0.746 175.562 176.870 -0.937 0.000 1.046 56 L CA -0.147 54.324 54.840 -0.615 0.000 0.805 56 L CB 0.796 42.667 42.059 -0.314 0.000 1.193 56 L HN 0.723 nan 8.230 nan 0.000 0.426 57 D N 4.189 124.262 120.400 -0.545 0.000 2.329 57 D HA 0.205 4.845 4.640 -0.001 0.000 0.232 57 D C 0.346 176.564 176.300 -0.136 0.000 1.088 57 D CA -0.157 53.669 54.000 -0.291 0.000 0.835 57 D CB 1.622 42.384 40.800 -0.064 0.000 1.078 57 D HN 0.481 nan 8.370 nan 0.000 0.495 58 V N 1.335 121.199 119.914 -0.084 0.000 3.276 58 V HA 0.536 4.656 4.120 -0.001 0.000 0.319 58 V C 0.886 176.979 176.094 -0.003 0.000 1.427 58 V CA 0.497 62.779 62.300 -0.031 0.000 1.102 58 V CB -0.244 31.573 31.823 -0.009 0.000 1.020 58 V HN 0.774 nan 8.190 nan 0.000 0.456 59 G N 1.130 109.937 108.800 0.011 0.000 2.615 59 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.218 59 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.218 59 G C -0.325 174.592 174.900 0.029 0.000 1.339 59 G CA -0.111 45.000 45.100 0.018 0.000 0.884 59 G HN 0.689 nan 8.290 nan 0.000 0.559 60 R N 0.227 120.736 120.500 0.016 0.000 2.196 60 R HA 0.459 4.798 4.340 -0.001 0.000 0.340 60 R C -0.025 176.277 176.300 0.003 0.000 1.043 60 R CA -0.689 55.422 56.100 0.019 0.000 0.883 60 R CB -0.038 30.273 30.300 0.019 0.000 1.078 60 R HN 0.398 nan 8.270 nan 0.000 0.462 61 I N 4.352 124.934 120.570 0.020 0.000 2.359 61 I HA 0.103 4.272 4.170 -0.001 0.000 0.294 61 I C 0.739 176.870 176.117 0.024 0.000 0.987 61 I CA -0.299 61.013 61.300 0.019 0.000 1.225 61 I CB 1.590 39.622 38.000 0.054 0.000 1.366 61 I HN 0.630 nan 8.210 nan 0.000 0.466 62 D N 4.171 124.565 120.400 -0.010 0.000 2.262 62 D HA 0.217 4.857 4.640 -0.001 0.000 0.212 62 D C 0.637 177.072 176.300 0.226 0.000 0.964 62 D CA 0.815 54.825 54.000 0.016 0.000 0.875 62 D CB 1.071 41.670 40.800 -0.333 0.000 0.996 62 D HN 0.632 nan 8.370 nan 0.000 0.497 63 A N 0.204 123.185 122.820 0.268 0.000 2.594 63 A HA 0.594 4.913 4.320 -0.001 0.000 0.291 63 A C -1.554 176.167 177.584 0.229 0.000 1.105 63 A CA -0.557 51.673 52.037 0.321 0.000 0.694 63 A CB 1.690 20.998 19.000 0.513 0.000 1.291 63 A HN -0.062 nan 8.150 nan 0.000 0.410 64 I N 1.186 121.876 120.570 0.201 0.000 2.436 64 I HA 0.587 4.757 4.170 -0.001 0.000 0.289 64 I C 0.599 176.837 176.117 0.203 0.000 1.010 64 I CA -0.197 61.218 61.300 0.190 0.000 1.098 64 I CB 0.970 39.057 38.000 0.144 0.000 1.266 64 I HN 0.832 nan 8.210 nan 0.000 0.434 65 G N 4.138 113.105 108.800 0.278 0.000 2.511 65 G HA2 0.700 4.659 3.960 -0.001 0.000 0.318 65 G HA3 0.700 4.659 3.960 -0.001 0.000 0.318 65 G C -1.302 173.834 174.900 0.394 0.000 1.210 65 G CA -0.371 44.916 45.100 0.311 0.000 0.969 65 G HN 0.608 nan 8.290 nan 0.000 0.484 66 E N -0.719 119.686 120.200 0.340 0.000 2.354 66 E HA 0.443 4.793 4.350 -0.001 0.000 0.283 66 E C -1.502 175.337 176.600 0.398 0.000 0.938 66 E CA -0.659 55.894 56.400 0.255 0.000 0.777 66 E CB 1.816 31.448 29.700 -0.113 0.000 1.222 66 E HN 0.553 nan 8.360 nan 0.000 0.423 67 C N 4.057 123.538 119.300 0.302 0.000 2.456 67 C HA 0.594 5.054 4.460 -0.001 0.000 0.325 67 C C -0.820 174.056 174.990 -0.190 0.000 1.217 67 C CA -0.568 58.592 59.018 0.236 0.000 1.687 67 C CB 0.540 28.454 27.740 0.290 0.000 2.270 67 C HN 0.610 nan 8.230 nan 0.000 0.499 68 W N 1.848 122.907 121.300 -0.403 0.000 2.702 68 W HA 0.613 5.272 4.660 -0.001 0.000 0.331 68 W C -1.366 174.798 176.519 -0.591 0.000 1.049 68 W CA -0.424 56.748 57.345 -0.288 0.000 1.230 68 W CB 1.664 31.144 29.460 0.033 0.000 1.408 68 W HN 0.538 nan 8.180 nan 0.000 0.492 69 F N 0.619 120.755 119.950 0.310 0.000 2.547 69 F HA 0.373 4.900 4.527 -0.001 0.000 0.316 69 F C 0.927 176.818 175.800 0.152 0.000 1.121 69 F CA -0.831 57.299 58.000 0.218 0.000 0.911 69 F CB 1.270 40.386 39.000 0.194 0.000 1.179 69 F HN 0.446 nan 8.300 nan 0.000 0.443 70 A N 1.725 124.700 122.820 0.258 0.000 2.019 70 A HA 0.160 4.479 4.320 -0.001 0.000 0.219 70 A C 0.754 178.411 177.584 0.122 0.000 1.164 70 A CA 1.638 53.739 52.037 0.106 0.000 0.644 70 A CB -0.435 18.600 19.000 0.059 0.000 0.805 70 A HN 0.819 nan 8.150 nan 0.000 0.449 71 S N -2.550 113.254 115.700 0.174 0.000 2.587 71 S HA 0.326 4.796 4.470 -0.001 0.000 0.269 71 S C 0.276 174.965 174.600 0.148 0.000 1.154 71 S CA 0.007 58.283 58.200 0.128 0.000 0.824 71 S CB 0.627 63.884 63.200 0.097 0.000 1.118 71 S HN 0.417 nan 8.310 nan 0.000 0.462 72 E N 0.688 120.949 120.200 0.102 0.000 2.153 72 E HA -0.201 4.148 4.350 -0.001 0.000 0.194 72 E C 1.011 177.687 176.600 0.128 0.000 0.988 72 E CA 1.529 57.992 56.400 0.106 0.000 0.811 72 E CB -0.419 29.318 29.700 0.063 0.000 0.746 72 E HN 0.686 nan 8.360 nan 0.000 0.466 73 E N 0.911 121.173 120.200 0.102 0.000 2.077 73 E HA -0.160 4.189 4.350 -0.001 0.000 0.193 73 E C 2.190 178.853 176.600 0.106 0.000 0.989 73 E CA 1.185 57.638 56.400 0.089 0.000 0.800 73 E CB -0.027 29.715 29.700 0.070 0.000 0.746 73 E HN 0.208 nan 8.360 nan 0.000 0.452 74 Q N -0.630 119.256 119.800 0.143 0.000 2.079 74 Q HA -0.158 4.182 4.340 -0.001 0.000 0.200 74 Q C 2.069 178.180 176.000 0.185 0.000 0.974 74 Q CA 1.179 57.090 55.803 0.180 0.000 0.840 74 Q CB -0.562 28.315 28.738 0.231 0.000 0.898 74 Q HN 0.443 nan 8.270 nan 0.000 0.430 75 Y N 1.932 122.236 120.300 0.007 0.000 2.165 75 Y HA -0.250 4.300 4.550 -0.001 0.000 0.286 75 Y C 2.153 178.030 175.900 -0.039 0.000 1.155 75 Y CA 1.698 59.650 58.100 -0.246 0.000 1.164 75 Y CB 0.076 38.270 38.460 -0.443 0.000 0.978 75 Y HN 0.092 nan 8.280 nan 0.000 0.513 76 Q N -0.478 119.311 119.800 -0.019 0.000 2.119 76 Q HA -0.123 4.217 4.340 -0.001 0.000 0.201 76 Q C 2.559 178.520 176.000 -0.064 0.000 0.972 76 Q CA 1.494 57.257 55.803 -0.067 0.000 0.847 76 Q CB -0.831 27.916 28.738 0.016 0.000 0.903 76 Q HN 0.468 nan 8.270 nan 0.000 0.433 77 V N 0.701 120.620 119.914 0.008 0.000 2.295 77 V HA -0.291 3.828 4.120 -0.001 0.000 0.246 77 V C 2.121 178.233 176.094 0.030 0.000 1.049 77 V CA 2.033 64.348 62.300 0.026 0.000 1.024 77 V CB -0.853 31.010 31.823 0.066 0.000 0.648 77 V HN 0.317 nan 8.190 nan 0.000 0.447 78 Y N 0.034 120.280 120.300 -0.090 0.000 2.053 78 Y HA -0.334 4.216 4.550 -0.001 0.000 0.277 78 Y C 2.573 178.339 175.900 -0.223 0.000 1.159 78 Y CA 2.243 60.284 58.100 -0.099 0.000 1.125 78 Y CB -0.275 38.186 38.460 0.003 0.000 0.969 78 Y HN 0.114 nan 8.280 nan 0.000 0.492 79 M N 0.498 119.901 119.600 -0.328 0.000 2.202 79 M HA -0.225 4.254 4.480 -0.001 0.000 0.262 79 M C 1.796 177.908 176.300 -0.313 0.000 1.063 79 M CA 1.715 56.748 55.300 -0.444 0.000 1.097 79 M CB -1.115 31.235 32.600 -0.417 0.000 1.382 79 M HN 0.461 nan 8.290 nan 0.000 0.413 80 E N -0.759 119.319 120.200 -0.204 0.000 2.442 80 E HA 0.022 4.372 4.350 -0.001 0.000 0.195 80 E C 0.577 177.096 176.600 -0.134 0.000 1.030 80 E CA -0.155 56.160 56.400 -0.142 0.000 0.869 80 E CB 0.198 29.846 29.700 -0.088 0.000 0.857 80 E HN 0.239 nan 8.360 nan 0.000 0.505 81 S N 1.112 116.719 115.700 -0.155 0.000 2.533 81 S HA -0.042 4.427 4.470 -0.001 0.000 0.282 81 S C 0.658 175.183 174.600 -0.126 0.000 1.304 81 S CA -0.552 57.576 58.200 -0.120 0.000 1.063 81 S CB 0.637 63.771 63.200 -0.109 0.000 0.881 81 S HN 0.024 nan 8.310 nan 0.000 0.493 82 D N 3.813 124.164 120.400 -0.081 0.000 2.117 82 D HA -0.097 4.543 4.640 -0.001 0.000 0.198 82 D C 1.665 177.937 176.300 -0.047 0.000 0.982 82 D CA 0.950 54.912 54.000 -0.063 0.000 0.828 82 D CB -0.195 40.580 40.800 -0.042 0.000 0.967 82 D HN 0.613 nan 8.370 nan 0.000 0.464 83 I N 0.952 121.495 120.570 -0.045 0.000 2.394 83 I HA -0.168 4.001 4.170 -0.001 0.000 0.251 83 I C 2.150 178.277 176.117 0.015 0.000 1.136 83 I CA 0.975 62.261 61.300 -0.022 0.000 1.425 83 I CB -0.082 37.888 38.000 -0.050 0.000 1.079 83 I HN -0.189 nan 8.210 nan 0.000 0.425 84 R N 1.075 121.546 120.500 -0.048 0.000 2.083 84 R HA -0.208 4.132 4.340 -0.001 0.000 0.237 84 R C 2.209 178.500 176.300 -0.016 0.000 1.137 84 R CA 1.829 57.900 56.100 -0.048 0.000 0.951 84 R CB -0.345 29.717 30.300 -0.397 0.000 0.851 84 R HN 0.397 nan 8.270 nan 0.000 0.434 85 K N -0.302 120.023 120.400 -0.126 0.000 2.103 85 K HA -0.115 4.204 4.320 -0.001 0.000 0.207 85 K C 2.097 178.752 176.600 0.091 0.000 1.048 85 K CA 1.588 57.824 56.287 -0.084 0.000 0.930 85 K CB -0.170 32.271 32.500 -0.098 0.000 0.716 85 K HN 0.210 nan 8.250 nan 0.000 0.444 86 A N 0.613 123.502 122.820 0.115 0.000 1.930 86 A HA -0.175 4.144 4.320 -0.001 0.000 0.217 86 A C 1.879 179.642 177.584 0.299 0.000 1.175 86 A CA 1.076 53.210 52.037 0.162 0.000 0.627 86 A CB -0.793 18.270 19.000 0.106 0.000 0.815 86 A HN 0.556 nan 8.150 nan 0.000 0.443 87 W N 0.032 121.409 121.300 0.129 0.000 2.338 87 W HA -0.173 4.487 4.660 -0.000 0.000 0.304 87 W C 1.574 178.341 176.519 0.413 0.000 1.212 87 W CA 1.619 59.079 57.345 0.192 0.000 1.264 87 W CB -0.661 28.850 29.460 0.085 0.000 1.142 87 W HN 0.299 nan 8.180 nan 0.000 0.512 88 F N 1.148 121.164 119.950 0.111 0.000 2.216 88 F HA -0.163 4.364 4.527 -0.000 0.000 0.300 88 F C 2.408 178.218 175.800 0.017 0.000 1.085 88 F CA 1.711 59.689 58.000 -0.036 0.000 1.326 88 F CB -0.926 38.048 39.000 -0.043 0.000 1.027 88 F HN -0.150 nan 8.300 nan 0.000 0.497 89 E N -0.883 119.471 120.200 0.256 0.000 2.077 89 E HA -0.230 4.119 4.350 -0.001 0.000 0.193 89 E C 2.290 179.012 176.600 0.203 0.000 0.989 89 E CA 1.083 57.591 56.400 0.180 0.000 0.800 89 E CB -0.817 28.976 29.700 0.155 0.000 0.746 89 E HN 0.525 nan 8.360 nan 0.000 0.452 90 H N 0.262 119.452 119.070 0.200 0.000 2.353 90 H HA -0.084 4.472 4.556 -0.001 0.000 0.300 90 H C 1.983 177.492 175.328 0.301 0.000 1.090 90 H CA 1.595 57.806 56.048 0.273 0.000 1.327 90 H CB -0.057 29.902 29.762 0.329 0.000 1.383 90 H HN 0.198 nan 8.280 nan 0.000 0.508 91 G N 0.983 109.789 108.800 0.010 0.000 2.469 91 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.219 91 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.219 91 G C 1.826 176.513 174.900 -0.355 0.000 1.150 91 G CA 0.920 45.780 45.100 -0.399 0.000 0.763 91 G HN 0.394 nan 8.290 nan 0.000 0.561 92 K N -0.916 119.401 120.400 -0.139 0.000 2.283 92 K HA -0.053 4.266 4.320 -0.001 0.000 0.202 92 K C 2.110 178.679 176.600 -0.051 0.000 1.048 92 K CA 0.912 57.140 56.287 -0.099 0.000 0.948 92 K CB -0.215 32.280 32.500 -0.008 0.000 0.742 92 K HN 0.460 nan 8.250 nan 0.000 0.458 93 Y N 0.580 120.810 120.300 -0.116 0.000 2.220 93 Y HA -0.170 4.380 4.550 0.000 0.000 0.291 93 Y C 1.558 177.443 175.900 -0.025 0.000 1.129 93 Y CA 1.119 59.184 58.100 -0.058 0.000 1.161 93 Y CB 0.054 38.498 38.460 -0.027 0.000 0.997 93 Y HN 0.099 nan 8.280 nan 0.000 0.522 94 F N -1.018 118.694 119.950 -0.398 0.000 2.682 94 F HA 0.456 4.982 4.527 -0.001 0.000 0.308 94 F C -0.582 175.157 175.800 -0.102 0.000 1.093 94 F CA -0.829 56.972 58.000 -0.332 0.000 1.244 94 F CB -0.414 38.406 39.000 -0.300 0.000 1.052 94 F HN -0.212 nan 8.300 nan 0.000 0.573 95 I N 1.583 121.725 120.570 -0.713 0.000 2.390 95 I HA 0.395 4.564 4.170 -0.001 0.000 0.283 95 I C 1.242 177.148 176.117 -0.352 0.000 1.016 95 I CA -0.722 60.214 61.300 -0.607 0.000 1.151 95 I CB 1.454 38.986 38.000 -0.779 0.000 1.293 95 I HN 0.229 nan 8.210 nan 0.000 0.458 96 G N 5.100 113.738 108.800 -0.270 0.000 2.396 96 G HA2 0.016 3.975 3.960 -0.001 0.000 0.214 96 G HA3 0.016 3.975 3.960 -0.001 0.000 0.214 96 G C 0.497 175.293 174.900 -0.173 0.000 1.166 96 G CA 0.520 45.498 45.100 -0.203 0.000 0.793 96 G HN 0.587 nan 8.290 nan 0.000 0.533 97 Q N -1.064 118.629 119.800 -0.178 0.000 2.345 97 Q HA 0.645 4.985 4.340 -0.001 0.000 0.275 97 Q C -2.028 173.888 176.000 -0.140 0.000 1.063 97 Q CA -0.742 54.978 55.803 -0.138 0.000 0.819 97 Q CB 3.029 31.700 28.738 -0.112 0.000 1.356 97 Q HN 0.142 nan 8.270 nan 0.000 0.418 98 L N 1.918 123.072 121.223 -0.115 0.000 2.431 98 L HA 0.636 4.975 4.340 -0.001 0.000 0.266 98 L C -1.834 174.993 176.870 -0.070 0.000 0.978 98 L CA -0.464 54.325 54.840 -0.086 0.000 0.822 98 L CB 1.923 43.917 42.059 -0.109 0.000 1.310 98 L HN 0.479 nan 8.230 nan 0.000 0.409 99 K N 5.691 126.041 120.400 -0.082 0.000 2.483 99 K HA 0.726 5.045 4.320 -0.001 0.000 0.256 99 K C -2.847 173.552 176.600 -0.335 0.000 0.961 99 K CA -1.933 54.212 56.287 -0.237 0.000 0.873 99 K CB 1.679 33.979 32.500 -0.333 0.000 1.107 99 K HN 0.279 nan 8.250 nan 0.000 0.432 100 P HA 0.355 nan 4.420 nan 0.000 0.292 100 P C -1.211 175.731 177.300 -0.597 0.000 1.283 100 P CA -0.389 62.455 63.100 -0.427 0.000 0.835 100 P CB 0.590 32.202 31.700 -0.148 0.000 1.017 101 F N 0.972 120.765 119.950 -0.261 0.000 2.477 101 F HA 0.317 4.843 4.527 -0.002 0.000 0.335 101 F C 0.018 175.698 175.800 -0.201 0.000 1.130 101 F CA -0.989 56.906 58.000 -0.175 0.000 0.948 101 F CB 1.415 40.329 39.000 -0.143 0.000 1.154 101 F HN -0.061 nan 8.300 nan 0.000 0.439 102 V N 3.193 123.123 119.914 0.026 0.000 2.432 102 V HA 0.335 4.455 4.120 -0.001 0.000 0.271 102 V C 0.358 176.443 176.094 -0.015 0.000 1.046 102 V CA -0.470 61.812 62.300 -0.029 0.000 0.945 102 V CB 1.065 32.857 31.823 -0.051 0.000 0.992 102 V HN 0.895 nan 8.190 nan 0.000 0.471 103 T N 1.997 116.522 114.554 -0.049 0.000 2.912 103 T HA 0.672 5.022 4.350 -0.001 0.000 0.280 103 T C -0.497 174.172 174.700 -0.052 0.000 0.989 103 T CA -0.750 61.315 62.100 -0.059 0.000 0.995 103 T CB 2.208 71.020 68.868 -0.093 0.000 1.077 103 T HN 0.712 nan 8.240 nan 0.000 0.531 104 E N 0.314 120.486 120.200 -0.047 0.000 2.256 104 E HA 0.276 4.626 4.350 -0.001 0.000 0.268 104 E C -0.851 175.731 176.600 -0.030 0.000 0.877 104 E CA -0.736 55.644 56.400 -0.033 0.000 0.757 104 E CB 1.441 31.125 29.700 -0.027 0.000 1.183 104 E HN 0.598 nan 8.360 nan 0.000 0.418 105 E N 3.587 123.776 120.200 -0.018 0.000 2.390 105 E HA 0.127 4.477 4.350 -0.001 0.000 0.261 105 E C 0.516 177.111 176.600 -0.009 0.000 1.076 105 E CA 0.070 56.465 56.400 -0.009 0.000 0.905 105 E CB 1.266 30.969 29.700 0.006 0.000 0.984 105 E HN 0.591 nan 8.360 nan 0.000 0.427 106 L N 0.509 121.728 121.223 -0.007 0.000 2.685 106 L HA 0.119 4.458 4.340 -0.001 0.000 0.235 106 L C 0.637 177.506 176.870 -0.002 0.000 1.070 106 L CA 0.044 54.879 54.840 -0.008 0.000 0.888 106 L CB 0.571 42.622 42.059 -0.013 0.000 1.203 106 L HN 0.323 nan 8.230 nan 0.000 0.499 107 V N 0.000 119.915 119.914 0.002 0.000 2.409 107 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 107 V CA 0.000 62.304 62.300 0.006 0.000 1.235 107 V CB 0.000 31.827 31.823 0.006 0.000 1.184 107 V HN 0.000 nan 8.190 nan 0.000 0.556