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 2p08_1_A DATA FIRST_RESID 7 DATA SEQUENCE MLSPELLAKA FPFHFAFSRN REIVQTGEVL ERISPEPLVG KLIEQHFQIN DATA SEQUENCE RPKILIDFDA ISKQPRALFI LEFLHNGMQL KGQMMYQPEE EVIFFLGSPW DATA SEQUENCE ITDTTSL 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 7 M HA 0.000 nan 4.480 nan 0.000 0.227 7 M C 0.000 176.266 176.300 -0.057 0.000 1.140 7 M CA 0.000 55.270 55.300 -0.050 0.000 0.988 7 M CB 0.000 32.575 32.600 -0.042 0.000 1.302 8 L N 1.662 122.840 121.223 -0.076 0.000 2.265 8 L HA 0.310 4.650 4.340 -0.000 0.000 0.288 8 L C 0.696 177.513 176.870 -0.089 0.000 1.058 8 L CA -0.143 54.645 54.840 -0.087 0.000 0.809 8 L CB 1.555 43.544 42.059 -0.117 0.000 1.179 8 L HN 0.143 nan 8.230 nan 0.000 0.429 9 S N 6.089 121.748 115.700 -0.069 0.000 2.546 9 S HA 0.109 4.579 4.470 -0.000 0.000 0.290 9 S C -1.176 173.378 174.600 -0.075 0.000 1.290 9 S CA -1.026 57.139 58.200 -0.058 0.000 1.069 9 S CB 0.818 63.994 63.200 -0.040 0.000 0.846 9 S HN 0.486 nan 8.310 nan 0.000 0.495 10 P HA -0.106 nan 4.420 nan 0.000 0.218 10 P C 0.986 178.270 177.300 -0.026 0.000 1.149 10 P CA 1.056 64.121 63.100 -0.058 0.000 0.817 10 P CB 0.050 31.747 31.700 -0.004 0.000 0.785 11 E N 0.426 120.621 120.200 -0.009 0.000 2.072 11 E HA -0.072 4.277 4.350 -0.000 0.000 0.190 11 E C 2.411 179.008 176.600 -0.006 0.000 0.982 11 E CA 0.786 57.191 56.400 0.008 0.000 0.803 11 E CB -1.067 28.637 29.700 0.007 0.000 0.755 11 E HN 0.319 nan 8.360 nan 0.000 0.453 12 L N 0.497 121.705 121.223 -0.025 0.000 2.017 12 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 12 L C 2.697 179.546 176.870 -0.035 0.000 1.073 12 L CA 0.663 55.483 54.840 -0.032 0.000 0.745 12 L CB -0.477 41.558 42.059 -0.039 0.000 0.894 12 L HN 0.108 nan 8.230 nan 0.000 0.432 13 L N 0.336 121.521 121.223 -0.063 0.000 1.989 13 L HA -0.217 4.123 4.340 -0.000 0.000 0.211 13 L C 2.677 179.524 176.870 -0.039 0.000 1.071 13 L CA 2.157 56.952 54.840 -0.074 0.000 0.749 13 L CB -0.710 41.184 42.059 -0.276 0.000 0.890 13 L HN 0.172 nan 8.230 nan 0.000 0.431 14 A N -0.863 121.916 122.820 -0.069 0.000 1.908 14 A HA -0.261 4.059 4.320 -0.000 0.000 0.218 14 A C 2.336 179.995 177.584 0.126 0.000 1.181 14 A CA 2.162 54.206 52.037 0.011 0.000 0.627 14 A CB -0.556 18.543 19.000 0.165 0.000 0.818 14 A HN 0.548 nan 8.150 nan 0.000 0.445 15 K N -0.591 119.843 120.400 0.057 0.000 2.228 15 K HA 0.116 4.436 4.320 -0.000 0.000 0.202 15 K C 2.094 178.678 176.600 -0.026 0.000 1.051 15 K CA 0.761 57.063 56.287 0.026 0.000 0.960 15 K CB -0.186 32.313 32.500 -0.001 0.000 0.743 15 K HN 0.435 nan 8.250 nan 0.000 0.458 16 A N 0.527 123.310 122.820 -0.062 0.000 2.066 16 A HA -0.027 4.293 4.320 -0.000 0.000 0.218 16 A C 0.456 177.730 177.584 -0.516 0.000 1.157 16 A CA 0.876 52.749 52.037 -0.273 0.000 0.670 16 A CB -0.058 18.772 19.000 -0.284 0.000 0.804 16 A HN 0.182 nan 8.150 nan 0.000 0.453 17 F N -1.259 118.702 119.950 0.019 0.000 2.550 17 F HA 0.350 4.878 4.527 0.001 0.000 0.348 17 F C -2.094 173.827 175.800 0.202 0.000 1.219 17 F CA -1.929 56.130 58.000 0.098 0.000 1.203 17 F CB 1.501 40.533 39.000 0.052 0.000 1.436 17 F HN -0.002 nan 8.300 nan 0.000 0.541 18 P HA -0.129 nan 4.420 nan 0.000 0.223 18 P C 0.691 177.850 177.300 -0.236 0.000 1.144 18 P CA 1.515 64.562 63.100 -0.087 0.000 0.783 18 P CB -0.078 31.436 31.700 -0.310 0.000 0.771 19 F N -2.596 117.438 119.950 0.140 0.000 2.639 19 F HA 0.115 4.641 4.527 -0.002 0.000 0.302 19 F C 1.638 177.491 175.800 0.088 0.000 1.097 19 F CA -0.714 57.337 58.000 0.086 0.000 1.294 19 F CB -0.640 38.409 39.000 0.082 0.000 1.027 19 F HN 0.024 nan 8.300 nan 0.000 0.550 20 H N 0.718 119.925 119.070 0.229 0.000 2.757 20 H HA 0.253 4.809 4.556 -0.001 0.000 0.370 20 H C -0.657 174.790 175.328 0.198 0.000 1.172 20 H CA -0.232 55.876 56.048 0.101 0.000 1.426 20 H CB 0.780 30.610 29.762 0.114 0.000 1.438 20 H HN 0.172 nan 8.280 nan 0.000 0.612 21 F N -0.288 119.691 119.950 0.049 0.000 2.613 21 F HA 0.791 5.317 4.527 -0.001 0.000 0.314 21 F C -1.509 174.323 175.800 0.053 0.000 1.075 21 F CA -1.114 56.869 58.000 -0.028 0.000 0.945 21 F CB 1.361 40.355 39.000 -0.011 0.000 1.310 21 F HN 0.784 nan 8.300 nan 0.000 0.467 22 A N 2.347 125.201 122.820 0.057 0.000 2.365 22 A HA 0.877 5.197 4.320 -0.000 0.000 0.318 22 A C -1.522 176.128 177.584 0.110 0.000 1.091 22 A CA -0.690 51.133 52.037 -0.357 0.000 0.763 22 A CB 0.896 19.167 19.000 -1.215 0.000 1.248 22 A HN 1.052 nan 8.150 nan 0.000 0.442 23 F N 0.262 120.219 119.950 0.011 0.000 2.620 23 F HA 0.829 5.355 4.527 -0.001 0.000 0.320 23 F C 0.273 176.192 175.800 0.199 0.000 1.069 23 F CA -0.672 57.412 58.000 0.140 0.000 0.953 23 F CB 1.314 40.457 39.000 0.238 0.000 1.322 23 F HN 0.553 nan 8.300 nan 0.000 0.479 24 S N 0.319 116.211 115.700 0.321 0.000 2.758 24 S HA 0.412 4.882 4.470 -0.000 0.000 0.292 24 S C 0.820 175.526 174.600 0.178 0.000 1.131 24 S CA -0.581 57.721 58.200 0.171 0.000 0.997 24 S CB 1.438 64.667 63.200 0.049 0.000 1.111 24 S HN 0.977 nan 8.310 nan 0.000 0.552 25 R N 0.548 120.829 120.500 -0.364 0.000 2.280 25 R HA -0.005 4.335 4.340 -0.000 0.000 0.207 25 R C 0.855 177.122 176.300 -0.055 0.000 1.043 25 R CA 1.154 56.979 56.100 -0.459 0.000 1.006 25 R CB -0.768 28.944 30.300 -0.981 0.000 0.885 25 R HN 0.687 nan 8.270 nan 0.000 0.467 26 N N 1.468 120.163 118.700 -0.007 0.000 2.461 26 N HA -0.066 4.674 4.740 -0.000 0.000 0.188 26 N C -0.156 175.407 175.510 0.088 0.000 1.134 26 N CA 0.230 53.301 53.050 0.035 0.000 0.878 26 N CB -0.034 38.462 38.487 0.016 0.000 0.972 26 N HN 0.361 nan 8.380 nan 0.000 0.456 27 R N -1.351 119.253 120.500 0.173 0.000 3.892 27 R HA -0.172 4.168 4.340 -0.000 0.000 0.441 27 R C -0.549 175.840 176.300 0.148 0.000 1.052 27 R CA 1.007 57.208 56.100 0.168 0.000 1.190 27 R CB -2.114 28.224 30.300 0.064 0.000 1.808 27 R HN 0.596 nan 8.270 nan 0.000 0.538 28 E N 1.885 122.180 120.200 0.160 0.000 2.316 28 E HA 0.217 4.567 4.350 -0.000 0.000 0.275 28 E C -0.160 176.554 176.600 0.190 0.000 1.029 28 E CA -0.303 56.176 56.400 0.131 0.000 0.871 28 E CB 0.609 30.362 29.700 0.089 0.000 1.022 28 E HN 0.159 nan 8.360 nan 0.000 0.418 29 I N 5.105 125.761 120.570 0.144 0.000 2.556 29 I HA -0.047 4.123 4.170 -0.000 0.000 0.284 29 I C 1.204 177.387 176.117 0.110 0.000 1.114 29 I CA -0.108 61.290 61.300 0.163 0.000 1.418 29 I CB 1.069 39.102 38.000 0.055 0.000 1.394 29 I HN 0.551 nan 8.210 nan 0.000 0.552 30 V N 1.907 121.886 119.914 0.108 0.000 3.612 30 V HA 0.315 4.435 4.120 -0.000 0.000 0.268 30 V C 0.252 176.372 176.094 0.044 0.000 1.365 30 V CA 0.195 62.530 62.300 0.058 0.000 1.044 30 V CB 0.145 31.991 31.823 0.039 0.000 0.820 30 V HN 0.856 nan 8.190 nan 0.000 0.444 31 Q N 0.622 120.449 119.800 0.046 0.000 2.472 31 Q HA 0.577 4.917 4.340 -0.000 0.000 0.281 31 Q C -1.401 174.612 176.000 0.021 0.000 0.997 31 Q CA 0.125 55.964 55.803 0.060 0.000 0.828 31 Q CB 2.664 31.471 28.738 0.115 0.000 1.443 31 Q HN 0.612 nan 8.270 nan 0.000 0.390 32 T N -1.223 113.293 114.554 -0.062 0.000 2.896 32 T HA 0.769 5.119 4.350 -0.000 0.000 0.297 32 T C 0.193 174.646 174.700 -0.412 0.000 1.108 32 T CA -0.311 61.643 62.100 -0.244 0.000 1.004 32 T CB 1.472 70.295 68.868 -0.075 0.000 1.159 32 T HN 0.651 nan 8.240 nan 0.000 0.499 33 G N -0.052 108.380 108.800 -0.615 0.000 2.634 33 G HA2 0.337 4.297 3.960 -0.000 0.000 0.255 33 G HA3 0.337 4.297 3.960 -0.000 0.000 0.255 33 G C 0.534 175.369 174.900 -0.108 0.000 1.205 33 G CA -0.334 44.642 45.100 -0.207 0.000 0.884 33 G HN 1.003 nan 8.290 nan 0.000 0.549 34 E N -0.668 119.495 120.200 -0.063 0.000 2.023 34 E HA -0.168 4.182 4.350 -0.000 0.000 0.196 34 E C 2.626 179.139 176.600 -0.145 0.000 1.003 34 E CA 1.387 57.738 56.400 -0.081 0.000 0.809 34 E CB -0.094 29.568 29.700 -0.063 0.000 0.755 34 E HN 0.231 nan 8.360 nan 0.000 0.449 35 V N 0.996 120.747 119.914 -0.273 0.000 2.343 35 V HA -0.242 3.878 4.120 -0.000 0.000 0.247 35 V C 2.381 178.321 176.094 -0.256 0.000 1.051 35 V CA 1.516 63.596 62.300 -0.367 0.000 1.036 35 V CB -0.471 30.884 31.823 -0.779 0.000 0.654 35 V HN 0.336 nan 8.190 nan 0.000 0.451 36 L N 0.386 121.469 121.223 -0.234 0.000 2.012 36 L HA -0.189 4.151 4.340 -0.000 0.000 0.210 36 L C 2.421 179.246 176.870 -0.076 0.000 1.073 36 L CA 2.345 57.133 54.840 -0.087 0.000 0.748 36 L CB -0.652 41.400 42.059 -0.012 0.000 0.891 36 L HN 0.351 nan 8.230 nan 0.000 0.431 37 E N -0.432 119.726 120.200 -0.069 0.000 2.077 37 E HA -0.254 4.096 4.350 -0.000 0.000 0.193 37 E C 2.340 178.928 176.600 -0.019 0.000 0.989 37 E CA 1.184 57.560 56.400 -0.041 0.000 0.800 37 E CB -0.127 29.549 29.700 -0.040 0.000 0.746 37 E HN 0.282 nan 8.360 nan 0.000 0.452 38 R N -0.482 120.003 120.500 -0.025 0.000 2.189 38 R HA 0.097 4.437 4.340 -0.000 0.000 0.223 38 R C 1.969 178.289 176.300 0.033 0.000 1.092 38 R CA 0.849 56.946 56.100 -0.004 0.000 0.989 38 R CB -0.101 30.188 30.300 -0.019 0.000 0.876 38 R HN 0.302 nan 8.270 nan 0.000 0.457 39 I N -1.034 119.570 120.570 0.056 0.000 2.867 39 I HA -0.021 4.149 4.170 -0.000 0.000 0.265 39 I C 0.547 176.787 176.117 0.205 0.000 1.162 39 I CA 0.101 61.490 61.300 0.148 0.000 1.471 39 I CB 0.211 38.319 38.000 0.180 0.000 1.123 39 I HN 0.004 nan 8.210 nan 0.000 0.440 40 S N 1.369 117.161 115.700 0.152 0.000 2.548 40 S HA 0.160 4.630 4.470 -0.000 0.000 0.277 40 S C -1.089 173.485 174.600 -0.043 0.000 1.315 40 S CA -1.436 56.854 58.200 0.150 0.000 1.050 40 S CB 0.922 64.227 63.200 0.174 0.000 0.918 40 S HN 0.033 nan 8.310 nan 0.000 0.497 41 P HA -0.027 nan 4.420 nan 0.000 0.215 41 P C -0.308 176.933 177.300 -0.098 0.000 1.157 41 P CA 0.955 63.942 63.100 -0.189 0.000 0.859 41 P CB 0.031 31.530 31.700 -0.335 0.000 0.786 42 E N 1.419 121.567 120.200 -0.088 0.000 2.301 42 E HA 0.271 4.620 4.350 -0.000 0.000 0.275 42 E C -2.209 174.351 176.600 -0.066 0.000 1.030 42 E CA -2.499 53.875 56.400 -0.044 0.000 0.852 42 E CB 0.142 29.853 29.700 0.019 0.000 1.060 42 E HN 0.227 nan 8.360 nan 0.000 0.401 43 P HA 0.003 nan 4.420 nan 0.000 0.271 43 P C 0.060 177.291 177.300 -0.115 0.000 1.220 43 P CA 0.244 63.306 63.100 -0.063 0.000 0.768 43 P CB 0.804 32.483 31.700 -0.035 0.000 0.848 44 L N 2.823 123.965 121.223 -0.134 0.000 2.209 44 L HA -0.002 4.338 4.340 -0.000 0.000 0.207 44 L C 1.086 177.889 176.870 -0.112 0.000 1.094 44 L CA 0.347 55.061 54.840 -0.210 0.000 0.790 44 L CB -0.501 41.458 42.059 -0.167 0.000 0.932 44 L HN 0.232 nan 8.230 nan 0.000 0.447 45 V N -0.218 119.666 119.914 -0.050 0.000 2.557 45 V HA 0.402 4.522 4.120 -0.000 0.000 0.301 45 V C 1.181 177.271 176.094 -0.005 0.000 1.026 45 V CA 0.333 62.627 62.300 -0.010 0.000 1.137 45 V CB -0.202 31.624 31.823 0.005 0.000 0.917 45 V HN 0.569 nan 8.190 nan 0.000 0.484 46 G N 2.947 111.755 108.800 0.014 0.000 2.213 46 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.236 46 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.236 46 G C 0.275 175.194 174.900 0.031 0.000 0.991 46 G CA 0.130 45.244 45.100 0.023 0.000 0.629 46 G HN 0.777 nan 8.290 nan 0.000 0.517 47 K N 0.456 120.868 120.400 0.020 0.000 2.087 47 K HA 0.650 4.970 4.320 -0.000 0.000 0.255 47 K C 0.679 177.333 176.600 0.089 0.000 0.988 47 K CA -0.638 55.688 56.287 0.066 0.000 0.915 47 K CB 1.295 33.828 32.500 0.055 0.000 1.043 47 K HN 0.285 nan 8.250 nan 0.000 0.457 48 L N 2.849 124.144 121.223 0.120 0.000 2.349 48 L HA 0.195 4.534 4.340 -0.000 0.000 0.275 48 L C 2.047 178.992 176.870 0.125 0.000 1.115 48 L CA -0.301 54.593 54.840 0.090 0.000 0.820 48 L CB 0.259 42.350 42.059 0.052 0.000 1.135 48 L HN 0.540 nan 8.230 nan 0.000 0.445 49 I N 1.848 122.448 120.570 0.049 0.000 2.113 49 I HA -0.327 3.843 4.170 -0.000 0.000 0.242 49 I C 2.432 178.620 176.117 0.118 0.000 1.064 49 I CA 1.676 63.004 61.300 0.046 0.000 1.320 49 I CB -0.268 37.640 38.000 -0.152 0.000 1.028 49 I HN 0.860 nan 8.210 nan 0.000 0.406 50 E N 1.246 121.464 120.200 0.030 0.000 2.472 50 E HA -0.244 4.106 4.350 -0.000 0.000 0.200 50 E C 1.587 178.144 176.600 -0.071 0.000 1.046 50 E CA 1.020 57.419 56.400 -0.001 0.000 0.871 50 E CB -0.319 29.372 29.700 -0.016 0.000 0.806 50 E HN 0.650 nan 8.360 nan 0.000 0.533 51 Q N -0.717 119.009 119.800 -0.125 0.000 2.392 51 Q HA 0.042 4.382 4.340 -0.000 0.000 0.203 51 Q C 0.478 176.033 176.000 -0.742 0.000 0.917 51 Q CA 0.610 56.184 55.803 -0.381 0.000 0.939 51 Q CB 0.247 28.752 28.738 -0.389 0.000 1.063 51 Q HN 0.542 nan 8.270 nan 0.000 0.516 52 H N -2.813 116.144 119.070 -0.189 0.000 3.643 52 H HA 0.227 4.783 4.556 -0.000 0.000 0.256 52 H C -0.820 174.063 175.328 -0.740 0.000 1.107 52 H CA -0.088 55.687 56.048 -0.455 0.000 1.175 52 H CB 0.920 30.404 29.762 -0.464 0.000 1.519 52 H HN -0.067 nan 8.280 nan 0.000 0.565 53 F N 0.367 120.342 119.950 0.042 0.000 2.599 53 F HA 0.485 5.011 4.527 -0.001 0.000 0.311 53 F C -0.539 175.263 175.800 0.003 0.000 1.076 53 F CA -0.944 57.090 58.000 0.057 0.000 0.937 53 F CB 2.287 41.310 39.000 0.038 0.000 1.282 53 F HN -0.175 nan 8.300 nan 0.000 0.460 54 Q N 1.731 121.666 119.800 0.226 0.000 2.356 54 Q HA 0.626 4.966 4.340 -0.000 0.000 0.270 54 Q C -1.411 174.657 176.000 0.112 0.000 1.058 54 Q CA -0.635 55.237 55.803 0.114 0.000 0.802 54 Q CB 2.294 31.071 28.738 0.064 0.000 1.303 54 Q HN 0.617 nan 8.270 nan 0.000 0.444 55 I N 3.744 124.352 120.570 0.064 0.000 2.312 55 I HA 0.149 4.319 4.170 -0.000 0.000 0.291 55 I C 0.405 176.539 176.117 0.027 0.000 1.031 55 I CA -0.364 60.965 61.300 0.048 0.000 1.293 55 I CB 0.895 38.931 38.000 0.059 0.000 1.403 55 I HN 0.658 nan 8.210 nan 0.000 0.484 56 N N 5.351 124.065 118.700 0.024 0.000 2.409 56 N HA 0.093 4.833 4.740 -0.000 0.000 0.174 56 N C 0.400 175.887 175.510 -0.039 0.000 1.037 56 N CA 0.546 53.596 53.050 -0.001 0.000 0.898 56 N CB 0.430 38.924 38.487 0.012 0.000 1.010 56 N HN 0.543 nan 8.380 nan 0.000 0.445 57 R N 0.521 120.982 120.500 -0.065 0.000 2.604 57 R HA 0.274 4.614 4.340 -0.000 0.000 0.270 57 R C -2.952 173.156 176.300 -0.320 0.000 1.052 57 R CA -1.388 54.625 56.100 -0.144 0.000 0.902 57 R CB 2.302 32.533 30.300 -0.114 0.000 1.233 57 R HN -0.142 nan 8.270 nan 0.000 0.455 58 P HA 0.015 nan 4.420 nan 0.000 0.271 58 P C -1.055 176.137 177.300 -0.179 0.000 1.244 58 P CA -0.083 62.832 63.100 -0.308 0.000 0.793 58 P CB 0.550 32.029 31.700 -0.367 0.000 0.984 59 K N 1.508 121.840 120.400 -0.114 0.000 2.167 59 K HA 0.286 4.605 4.320 -0.000 0.000 0.275 59 K C 0.372 176.944 176.600 -0.047 0.000 1.103 59 K CA 0.114 56.361 56.287 -0.066 0.000 0.963 59 K CB -0.939 31.531 32.500 -0.051 0.000 1.243 59 K HN 0.447 nan 8.250 nan 0.000 0.407 60 I N -1.310 119.244 120.570 -0.028 0.000 3.181 60 I HA 0.387 4.557 4.170 -0.000 0.000 0.311 60 I C -1.024 175.109 176.117 0.027 0.000 1.287 60 I CA -1.395 59.908 61.300 0.004 0.000 0.958 60 I CB 1.304 39.317 38.000 0.021 0.000 1.294 60 I HN 0.096 nan 8.210 nan 0.000 0.467 61 L N 2.877 124.120 121.223 0.034 0.000 2.417 61 L HA 0.368 4.708 4.340 -0.000 0.000 0.268 61 L C -0.010 176.886 176.870 0.043 0.000 1.158 61 L CA -0.552 54.307 54.840 0.032 0.000 0.819 61 L CB 1.001 43.079 42.059 0.031 0.000 1.112 61 L HN 0.493 nan 8.230 nan 0.000 0.458 62 I N 2.339 122.921 120.570 0.021 0.000 2.453 62 I HA -0.021 4.149 4.170 -0.000 0.000 0.300 62 I C -0.369 175.762 176.117 0.024 0.000 1.159 62 I CA 0.664 61.959 61.300 -0.008 0.000 1.379 62 I CB -0.429 37.545 38.000 -0.044 0.000 1.460 62 I HN 0.537 nan 8.210 nan 0.000 0.601 63 D N 4.034 124.472 120.400 0.063 0.000 2.763 63 D HA 0.138 4.778 4.640 -0.000 0.000 0.235 63 D C 0.518 176.924 176.300 0.176 0.000 1.334 63 D CA -0.595 53.474 54.000 0.115 0.000 0.950 63 D CB 1.009 41.859 40.800 0.084 0.000 1.433 63 D HN 0.243 nan 8.370 nan 0.000 0.580 64 F N 2.832 122.845 119.950 0.104 0.000 2.087 64 F HA -0.216 4.311 4.527 0.000 0.000 0.299 64 F C 1.457 177.243 175.800 -0.024 0.000 1.100 64 F CA 1.914 59.989 58.000 0.125 0.000 1.226 64 F CB 0.233 39.300 39.000 0.112 0.000 0.983 64 F HN 0.444 nan 8.300 nan 0.000 0.479 65 D N 0.116 120.650 120.400 0.224 0.000 2.117 65 D HA -0.108 4.532 4.640 -0.000 0.000 0.198 65 D C 2.350 178.647 176.300 -0.005 0.000 0.982 65 D CA 1.394 55.445 54.000 0.084 0.000 0.828 65 D CB -0.718 40.148 40.800 0.109 0.000 0.967 65 D HN 0.366 nan 8.370 nan 0.000 0.464 66 A N 0.565 123.406 122.820 0.034 0.000 1.933 66 A HA -0.123 4.197 4.320 -0.000 0.000 0.218 66 A C 2.319 179.927 177.584 0.039 0.000 1.175 66 A CA 0.869 52.928 52.037 0.037 0.000 0.628 66 A CB -0.670 18.365 19.000 0.058 0.000 0.814 66 A HN 0.204 nan 8.150 nan 0.000 0.444 67 I N 0.651 121.224 120.570 0.004 0.000 2.315 67 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 67 I C 2.747 178.776 176.117 -0.146 0.000 1.117 67 I CA 1.460 62.753 61.300 -0.012 0.000 1.404 67 I CB -0.252 37.679 38.000 -0.115 0.000 1.071 67 I HN 0.502 nan 8.210 nan 0.000 0.419 68 S N 0.661 116.156 115.700 -0.341 0.000 2.447 68 S HA -0.142 4.328 4.470 -0.000 0.000 0.233 68 S C 1.741 176.243 174.600 -0.163 0.000 1.006 68 S CA 0.758 58.674 58.200 -0.473 0.000 0.957 68 S CB -0.379 62.262 63.200 -0.931 0.000 0.773 68 S HN 0.428 nan 8.310 nan 0.000 0.507 69 K N 0.781 121.140 120.400 -0.067 0.000 2.487 69 K HA 0.165 4.485 4.320 -0.000 0.000 0.192 69 K C 0.507 177.135 176.600 0.048 0.000 1.027 69 K CA 0.364 56.654 56.287 0.005 0.000 1.054 69 K CB 0.109 32.617 32.500 0.013 0.000 0.824 69 K HN 0.492 nan 8.250 nan 0.000 0.510 70 Q N 0.732 120.588 119.800 0.093 0.000 2.773 70 Q HA 0.122 4.462 4.340 -0.000 0.000 0.373 70 Q C -2.123 173.991 176.000 0.190 0.000 0.940 70 Q CA -1.260 54.631 55.803 0.147 0.000 1.015 70 Q CB 1.168 30.016 28.738 0.184 0.000 1.349 70 Q HN 0.088 nan 8.270 nan 0.000 0.413 71 P HA -0.070 nan 4.420 nan 0.000 0.229 71 P C 0.639 178.003 177.300 0.107 0.000 1.160 71 P CA 0.686 63.848 63.100 0.102 0.000 0.777 71 P CB 0.332 32.078 31.700 0.075 0.000 0.814 72 R N -0.595 119.965 120.500 0.099 0.000 2.362 72 R HA 0.364 4.704 4.340 -0.000 0.000 0.227 72 R C 0.831 177.185 176.300 0.090 0.000 0.905 72 R CA -0.205 55.943 56.100 0.080 0.000 1.067 72 R CB 0.334 30.665 30.300 0.051 0.000 1.078 72 R HN 0.081 nan 8.270 nan 0.000 0.516 73 A N 1.504 124.399 122.820 0.125 0.000 2.354 73 A HA 0.249 4.568 4.320 -0.000 0.000 0.269 73 A C -0.371 177.299 177.584 0.145 0.000 1.109 73 A CA -0.475 51.595 52.037 0.056 0.000 0.800 73 A CB 0.374 19.313 19.000 -0.102 0.000 1.045 73 A HN 0.199 nan 8.150 nan 0.000 0.489 74 L N 2.789 124.051 121.223 0.065 0.000 2.315 74 L HA 0.490 4.829 4.340 -0.000 0.000 0.283 74 L C -1.023 175.901 176.870 0.091 0.000 1.089 74 L CA 0.206 55.127 54.840 0.135 0.000 0.833 74 L CB -0.442 41.670 42.059 0.088 0.000 1.170 74 L HN 0.520 nan 8.230 nan 0.000 0.442 75 F N 5.760 125.796 119.950 0.144 0.000 2.385 75 F HA 0.490 5.016 4.527 -0.001 0.000 0.336 75 F C 0.279 176.182 175.800 0.172 0.000 1.100 75 F CA -0.120 57.955 58.000 0.125 0.000 1.116 75 F CB 1.008 40.073 39.000 0.108 0.000 1.166 75 F HN 0.271 nan 8.300 nan 0.000 0.511 76 I N 5.089 125.768 120.570 0.182 0.000 2.439 76 I HA 0.321 4.491 4.170 -0.000 0.000 0.285 76 I C -1.234 174.954 176.117 0.117 0.000 1.021 76 I CA -0.610 60.795 61.300 0.174 0.000 1.091 76 I CB 1.476 39.524 38.000 0.080 0.000 1.242 76 I HN 0.262 nan 8.210 nan 0.000 0.439 77 L N 5.791 127.104 121.223 0.150 0.000 2.342 77 L HA 0.469 4.808 4.340 -0.000 0.000 0.271 77 L C -0.104 176.929 176.870 0.272 0.000 1.008 77 L CA -0.384 54.531 54.840 0.124 0.000 0.818 77 L CB 1.901 43.913 42.059 -0.078 0.000 1.296 77 L HN 0.507 nan 8.230 nan 0.000 0.427 78 E N 1.564 121.929 120.200 0.276 0.000 2.156 78 E HA 0.244 4.594 4.350 -0.000 0.000 0.279 78 E C -1.363 175.485 176.600 0.413 0.000 0.965 78 E CA -0.703 55.870 56.400 0.287 0.000 0.789 78 E CB 0.898 30.691 29.700 0.155 0.000 1.098 78 E HN 0.375 nan 8.360 nan 0.000 0.397 79 F N 6.357 126.454 119.950 0.245 0.000 2.434 79 F HA 0.173 4.700 4.527 -0.001 0.000 0.358 79 F C 0.460 176.258 175.800 -0.003 0.000 1.136 79 F CA -0.458 57.601 58.000 0.099 0.000 1.157 79 F CB 0.231 39.354 39.000 0.205 0.000 1.167 79 F HN 0.639 nan 8.300 nan 0.000 0.539 80 L N 4.407 125.418 121.223 -0.354 0.000 2.127 80 L HA -0.256 4.084 4.340 -0.000 0.000 0.211 80 L C 2.220 178.875 176.870 -0.359 0.000 1.089 80 L CA 1.434 56.099 54.840 -0.291 0.000 0.757 80 L CB -0.756 41.149 42.059 -0.258 0.000 0.899 80 L HN 0.703 nan 8.230 nan 0.000 0.434 81 H N 1.538 120.138 119.070 -0.783 0.000 2.293 81 H HA -0.159 4.397 4.556 -0.000 0.000 0.300 81 H C 1.815 176.964 175.328 -0.299 0.000 1.082 81 H CA 2.250 57.946 56.048 -0.587 0.000 1.308 81 H CB 0.035 29.325 29.762 -0.788 0.000 1.375 81 H HN 0.455 nan 8.280 nan 0.000 0.495 82 N N -0.954 117.517 118.700 -0.380 0.000 2.205 82 N HA 0.127 4.867 4.740 -0.000 0.000 0.201 82 N C 1.279 176.763 175.510 -0.042 0.000 1.128 82 N CA 0.628 53.561 53.050 -0.195 0.000 0.867 82 N CB 0.253 38.753 38.487 0.022 0.000 0.996 82 N HN 0.557 nan 8.380 nan 0.000 0.503 83 G N 0.933 109.715 108.800 -0.029 0.000 2.166 83 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.260 83 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.260 83 G C 0.176 175.151 174.900 0.124 0.000 0.986 83 G CA 0.709 45.831 45.100 0.037 0.000 0.683 83 G HN 0.704 nan 8.290 nan 0.000 0.527 84 M N -0.210 119.515 119.600 0.208 0.000 2.239 84 M HA 0.491 4.971 4.480 -0.000 0.000 0.348 84 M C 0.090 176.542 176.300 0.253 0.000 1.239 84 M CA 0.198 55.635 55.300 0.228 0.000 1.114 84 M CB 0.623 33.365 32.600 0.238 0.000 1.641 84 M HN 0.036 nan 8.290 nan 0.000 0.453 85 Q N 4.966 124.894 119.800 0.214 0.000 2.377 85 Q HA 0.433 4.773 4.340 -0.000 0.000 0.249 85 Q C -1.056 175.096 176.000 0.253 0.000 1.005 85 Q CA -0.044 55.888 55.803 0.214 0.000 0.912 85 Q CB 0.934 29.761 28.738 0.148 0.000 1.223 85 Q HN 0.799 nan 8.270 nan 0.000 0.459 86 L N 4.218 125.635 121.223 0.323 0.000 2.292 86 L HA 0.359 4.699 4.340 -0.000 0.000 0.284 86 L C 0.474 177.621 176.870 0.461 0.000 1.065 86 L CA -0.508 54.550 54.840 0.364 0.000 0.806 86 L CB 0.569 42.962 42.059 0.557 0.000 1.175 86 L HN 0.336 nan 8.230 nan 0.000 0.431 87 K N 2.605 123.211 120.400 0.344 0.000 2.316 87 K HA 0.958 5.278 4.320 -0.000 0.000 0.251 87 K C -0.460 176.272 176.600 0.220 0.000 0.934 87 K CA -0.522 55.977 56.287 0.354 0.000 0.802 87 K CB 2.657 35.317 32.500 0.267 0.000 1.171 87 K HN 0.703 nan 8.250 nan 0.000 0.426 88 G N 0.776 109.753 108.800 0.295 0.000 2.333 88 G HA2 0.058 4.017 3.960 -0.000 0.000 0.288 88 G HA3 0.058 4.017 3.960 -0.000 0.000 0.288 88 G C -1.844 173.189 174.900 0.222 0.000 1.286 88 G CA -0.825 44.332 45.100 0.095 0.000 0.865 88 G HN 0.705 nan 8.290 nan 0.000 0.506 89 Q N -0.059 119.755 119.800 0.024 0.000 2.259 89 Q HA 0.579 4.919 4.340 -0.000 0.000 0.249 89 Q C -0.387 175.606 176.000 -0.013 0.000 0.914 89 Q CA -0.552 55.279 55.803 0.047 0.000 0.904 89 Q CB 0.718 29.423 28.738 -0.055 0.000 1.213 89 Q HN 0.395 nan 8.270 nan 0.000 0.428 90 M N 4.863 124.433 119.600 -0.050 0.000 2.080 90 M HA 0.261 4.741 4.480 -0.000 0.000 0.350 90 M C -0.647 175.569 176.300 -0.141 0.000 1.143 90 M CA -0.073 55.097 55.300 -0.218 0.000 1.064 90 M CB 0.804 33.009 32.600 -0.659 0.000 1.429 90 M HN 0.717 nan 8.290 nan 0.000 0.418 91 M N 4.497 124.026 119.600 -0.118 0.000 2.063 91 M HA 0.221 4.700 4.480 -0.000 0.000 0.348 91 M C -1.651 174.643 176.300 -0.010 0.000 1.180 91 M CA -0.472 54.781 55.300 -0.080 0.000 1.059 91 M CB 0.833 33.338 32.600 -0.160 0.000 1.544 91 M HN 0.529 nan 8.290 nan 0.000 0.447 92 Y N 4.827 125.036 120.300 -0.152 0.000 2.327 92 Y HA 0.296 4.846 4.550 -0.001 0.000 0.336 92 Y C -0.911 174.944 175.900 -0.075 0.000 1.035 92 Y CA -0.372 57.634 58.100 -0.157 0.000 1.165 92 Y CB 0.853 39.212 38.460 -0.169 0.000 1.181 92 Y HN 0.617 nan 8.280 nan 0.000 0.494 93 Q N 8.833 128.512 119.800 -0.201 0.000 2.508 93 Q HA 0.246 4.586 4.340 -0.000 0.000 0.247 93 Q C -2.037 173.702 176.000 -0.434 0.000 1.047 93 Q CA -1.911 53.729 55.803 -0.270 0.000 0.783 93 Q CB 1.454 30.169 28.738 -0.038 0.000 1.172 93 Q HN 0.534 nan 8.270 nan 0.000 0.515 94 P HA -0.215 nan 4.420 nan 0.000 0.216 94 P C 0.920 178.127 177.300 -0.156 0.000 1.150 94 P CA 1.126 63.874 63.100 -0.588 0.000 0.837 94 P CB 0.428 31.834 31.700 -0.490 0.000 0.786 95 E N -0.329 119.791 120.200 -0.134 0.000 2.072 95 E HA -0.196 4.153 4.350 -0.000 0.000 0.191 95 E C 1.473 178.063 176.600 -0.015 0.000 0.985 95 E CA 1.020 57.386 56.400 -0.056 0.000 0.801 95 E CB -0.066 29.600 29.700 -0.058 0.000 0.750 95 E HN 0.149 nan 8.360 nan 0.000 0.452 96 E N 0.386 120.584 120.200 -0.004 0.000 2.371 96 E HA -0.035 4.314 4.350 -0.000 0.000 0.194 96 E C -0.327 176.315 176.600 0.071 0.000 1.012 96 E CA 0.226 56.648 56.400 0.038 0.000 0.860 96 E CB 0.351 30.090 29.700 0.064 0.000 0.811 96 E HN 0.107 nan 8.360 nan 0.000 0.502 97 E N -0.419 119.851 120.200 0.117 0.000 2.271 97 E HA -0.174 4.176 4.350 -0.000 0.000 0.223 97 E C -1.095 175.674 176.600 0.282 0.000 1.223 97 E CA 0.431 56.962 56.400 0.219 0.000 0.704 97 E CB -1.787 27.932 29.700 0.033 0.000 1.194 97 E HN 0.013 nan 8.360 nan 0.000 0.375 98 V N 0.997 121.123 119.914 0.353 0.000 2.841 98 V HA 0.550 4.670 4.120 -0.000 0.000 0.310 98 V C 0.374 176.533 176.094 0.107 0.000 1.090 98 V CA -0.727 61.703 62.300 0.217 0.000 0.930 98 V CB 2.485 34.356 31.823 0.080 0.000 1.014 98 V HN 0.197 nan 8.190 nan 0.000 0.425 99 I N 3.512 123.861 120.570 -0.368 0.000 2.441 99 I HA 0.477 4.647 4.170 -0.000 0.000 0.295 99 I C -1.212 174.545 176.117 -0.600 0.000 0.994 99 I CA -0.374 60.566 61.300 -0.600 0.000 1.144 99 I CB 1.807 39.115 38.000 -1.152 0.000 1.314 99 I HN 0.405 nan 8.210 nan 0.000 0.445 100 F N 5.778 125.506 119.950 -0.369 0.000 2.404 100 F HA 0.294 4.821 4.527 -0.001 0.000 0.354 100 F C -0.088 175.537 175.800 -0.292 0.000 1.122 100 F CA -0.497 57.333 58.000 -0.284 0.000 1.080 100 F CB 1.065 39.899 39.000 -0.277 0.000 1.131 100 F HN 0.239 nan 8.300 nan 0.000 0.471 101 F N 5.843 125.554 119.950 -0.399 0.000 2.404 101 F HA 0.379 4.906 4.527 0.000 0.000 0.359 101 F C -0.365 175.245 175.800 -0.318 0.000 1.134 101 F CA -1.108 56.606 58.000 -0.477 0.000 1.160 101 F CB 0.266 38.733 39.000 -0.888 0.000 1.186 101 F HN 0.298 nan 8.300 nan 0.000 0.526 102 L N 7.340 128.153 121.223 -0.683 0.000 2.648 102 L HA 0.312 4.651 4.340 -0.000 0.000 0.238 102 L C 1.027 177.453 176.870 -0.739 0.000 1.316 102 L CA -0.442 53.925 54.840 -0.788 0.000 1.241 102 L CB -0.778 40.532 42.059 -1.247 0.000 1.499 102 L HN 0.748 nan 8.230 nan 0.000 0.411 103 G N 0.256 108.376 108.800 -1.134 0.000 2.507 103 G HA2 0.512 4.472 3.960 -0.000 0.000 0.271 103 G HA3 0.512 4.472 3.960 -0.000 0.000 0.271 103 G C -0.284 174.511 174.900 -0.175 0.000 1.189 103 G CA -0.158 44.358 45.100 -0.972 0.000 0.859 103 G HN 0.395 nan 8.290 nan 0.000 0.542 104 S N 1.095 116.738 115.700 -0.095 0.000 2.546 104 S HA 0.744 5.214 4.470 -0.000 0.000 0.274 104 S C -3.153 171.316 174.600 -0.219 0.000 1.121 104 S CA -1.391 56.696 58.200 -0.189 0.000 0.887 104 S CB 2.941 66.121 63.200 -0.033 0.000 1.094 104 S HN 0.515 nan 8.310 nan 0.000 0.474 105 P HA 0.097 nan 4.420 nan 0.000 0.275 105 P C -0.483 176.806 177.300 -0.019 0.000 1.227 105 P CA -0.296 62.685 63.100 -0.198 0.000 0.781 105 P CB 0.518 32.018 31.700 -0.333 0.000 0.906 106 W N 4.800 126.073 121.300 -0.045 0.000 2.251 106 W HA 0.116 4.778 4.660 0.003 0.000 0.327 106 W C -0.695 175.816 176.519 -0.013 0.000 1.361 106 W CA 0.051 57.388 57.345 -0.015 0.000 1.234 106 W CB 0.509 29.978 29.460 0.015 0.000 1.212 106 W HN 0.210 nan 8.180 nan 0.000 0.557 107 I N 6.656 127.053 120.570 -0.289 0.000 2.307 107 I HA 0.055 4.225 4.170 -0.000 0.000 0.287 107 I C 0.820 176.895 176.117 -0.070 0.000 1.054 107 I CA -0.115 61.099 61.300 -0.143 0.000 1.218 107 I CB -0.006 37.883 38.000 -0.184 0.000 1.398 107 I HN 0.202 nan 8.210 nan 0.000 0.475 108 T N 0.445 115.066 114.554 0.112 0.000 2.948 108 T HA 0.356 4.706 4.350 -0.000 0.000 0.285 108 T C 0.854 175.602 174.700 0.081 0.000 1.019 108 T CA -0.591 61.596 62.100 0.146 0.000 1.013 108 T CB 1.899 70.893 68.868 0.209 0.000 1.117 108 T HN 0.353 nan 8.240 nan 0.000 0.533 109 D N 1.067 121.509 120.400 0.071 0.000 2.158 109 D HA -0.089 4.550 4.640 -0.000 0.000 0.197 109 D C 2.085 178.415 176.300 0.049 0.000 0.995 109 D CA 2.241 56.271 54.000 0.050 0.000 0.846 109 D CB -0.544 40.282 40.800 0.044 0.000 0.941 109 D HN 0.862 nan 8.370 nan 0.000 0.456 110 T N -3.083 111.505 114.554 0.058 0.000 3.144 110 T HA 0.085 4.435 4.350 -0.000 0.000 0.249 110 T C 0.666 175.402 174.700 0.060 0.000 1.089 110 T CA -0.264 61.866 62.100 0.051 0.000 0.989 110 T CB -0.222 68.672 68.868 0.044 0.000 0.992 110 T HN -0.199 nan 8.240 nan 0.000 0.540 111 T N 3.300 117.898 114.554 0.074 0.000 2.738 111 T HA 0.350 4.700 4.350 -0.000 0.000 0.293 111 T C 0.063 174.809 174.700 0.077 0.000 0.913 111 T CA -0.117 62.034 62.100 0.085 0.000 1.103 111 T CB 0.536 69.463 68.868 0.098 0.000 0.880 111 T HN 0.449 nan 8.240 nan 0.000 0.526 112 S N 5.245 120.993 115.700 0.080 0.000 2.442 112 S HA 0.639 5.109 4.470 -0.000 0.000 0.297 112 S C -0.163 174.509 174.600 0.120 0.000 1.131 112 S CA -0.912 57.337 58.200 0.082 0.000 1.092 112 S CB 0.195 63.429 63.200 0.057 0.000 0.998 112 S HN 0.540 nan 8.310 nan 0.000 0.478 113 L N 0.000 121.301 121.223 0.130 0.000 2.949 113 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 113 L CA 0.000 54.944 54.840 0.174 0.000 0.813 113 L CB 0.000 42.174 42.059 0.192 0.000 0.961 113 L HN 0.000 nan 8.230 nan 0.000 0.502