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 3jw6_1_A DATA FIRST_RESID 11 DATA SEQUENCE GRTYVYDNKY YKNLDAVIXX XXXXXXXXXX XXXXXXXXPL DNYLVAEDPF DATA SEQUENCE LGPGKNQKLT LFKEIRNVKP DTXKLVVGWK GKEFYRETWT RFXEDSFPIV DATA SEQUENCE NDQEVXDVFL VVNXRPTRPN RCYKFLAQHA LXXXXXYVPH DVIRIVEPSW DATA SEQUENCE VGSNNEYRIS LAXXXXXXXX XXXXXXXTNS FEQFIDRVXX XXFYKPIVYI DATA SEQUENCE GTDSAEEEEI LLEVSLVFKV KEFAPDAPLF TGPAY 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 11 G HA2 0.000 nan 3.960 nan 0.000 0.244 11 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 11 G C 0.000 174.913 174.900 0.022 0.000 0.946 11 G CA 0.000 45.118 45.100 0.030 0.000 0.502 12 R N 0.976 121.499 120.500 0.039 0.000 2.670 12 R HA 0.800 5.140 4.340 -0.000 0.000 0.289 12 R C -0.414 175.894 176.300 0.012 0.000 0.965 12 R CA -0.905 55.193 56.100 -0.004 0.000 0.899 12 R CB 2.416 32.732 30.300 0.027 0.000 1.173 12 R HN 0.564 nan 8.270 nan 0.000 0.456 13 T N -0.851 113.644 114.554 -0.099 0.000 2.863 13 T HA 0.580 4.929 4.350 -0.000 0.000 0.285 13 T C -0.881 173.704 174.700 -0.191 0.000 1.009 13 T CA -0.678 61.417 62.100 -0.007 0.000 0.989 13 T CB 1.020 69.922 68.868 0.058 0.000 1.004 13 T HN 0.450 nan 8.240 nan 0.000 0.455 14 Y N 0.701 121.099 120.300 0.163 0.000 2.477 14 Y HA 0.610 5.160 4.550 -0.000 0.000 0.347 14 Y C -0.535 175.442 175.900 0.128 0.000 0.981 14 Y CA -1.141 57.015 58.100 0.094 0.000 1.033 14 Y CB 2.598 41.127 38.460 0.115 0.000 1.245 14 Y HN 0.630 nan 8.280 nan 0.000 0.455 15 V N 3.143 123.099 119.914 0.071 0.000 2.487 15 V HA 0.392 4.511 4.120 -0.000 0.000 0.298 15 V C -1.401 174.591 176.094 -0.172 0.000 1.028 15 V CA -1.196 61.053 62.300 -0.085 0.000 0.860 15 V CB 1.204 32.879 31.823 -0.247 0.000 0.991 15 V HN 0.609 nan 8.190 nan 0.000 0.427 16 Y N 1.665 121.974 120.300 0.016 0.000 2.363 16 Y HA 0.389 4.939 4.550 -0.000 0.000 0.325 16 Y C 0.421 176.315 175.900 -0.010 0.000 0.984 16 Y CA -0.800 57.308 58.100 0.014 0.000 1.248 16 Y CB 1.379 39.861 38.460 0.036 0.000 1.116 16 Y HN 0.916 nan 8.280 nan 0.000 0.470 17 D N 3.361 123.806 120.400 0.075 0.000 2.802 17 D HA -0.284 4.356 4.640 -0.000 0.000 0.229 17 D C 0.107 176.408 176.300 0.002 0.000 1.203 17 D CA 1.334 55.356 54.000 0.037 0.000 0.712 17 D CB -0.573 40.266 40.800 0.065 0.000 0.973 17 D HN 0.749 nan 8.370 nan 0.000 0.407 18 N N -2.630 116.019 118.700 -0.084 0.000 2.778 18 N HA -0.228 4.512 4.740 -0.000 0.000 0.249 18 N C -0.064 175.351 175.510 -0.158 0.000 1.069 18 N CA 1.719 54.696 53.050 -0.120 0.000 0.831 18 N CB -1.522 36.983 38.487 0.031 0.000 1.142 18 N HN 0.755 nan 8.380 nan 0.000 0.573 19 K N 0.404 120.703 120.400 -0.167 0.000 2.235 19 K HA 0.594 4.914 4.320 -0.000 0.000 0.266 19 K C -0.566 175.915 176.600 -0.198 0.000 0.980 19 K CA -0.397 55.843 56.287 -0.079 0.000 0.849 19 K CB 0.527 33.061 32.500 0.057 0.000 1.098 19 K HN 0.200 nan 8.250 nan 0.000 0.445 20 Y N 0.781 121.065 120.300 -0.027 0.000 2.342 20 Y HA 0.575 5.125 4.550 -0.000 0.000 0.334 20 Y C -0.301 175.524 175.900 -0.124 0.000 1.067 20 Y CA -0.495 57.629 58.100 0.040 0.000 1.128 20 Y CB 1.448 39.924 38.460 0.027 0.000 1.200 20 Y HN 0.631 nan 8.280 nan 0.000 0.464 21 Y N 1.239 121.706 120.300 0.279 0.000 2.499 21 Y HA 0.570 5.119 4.550 -0.000 0.000 0.347 21 Y C -0.368 175.676 175.900 0.240 0.000 0.987 21 Y CA -1.229 57.015 58.100 0.240 0.000 1.044 21 Y CB 2.386 41.006 38.460 0.266 0.000 1.245 21 Y HN 0.430 nan 8.280 nan 0.000 0.461 22 K N 2.150 122.747 120.400 0.328 0.000 2.469 22 K HA 0.371 4.691 4.320 -0.000 0.000 0.254 22 K C -1.294 175.435 176.600 0.216 0.000 0.939 22 K CA -0.867 55.559 56.287 0.232 0.000 0.812 22 K CB 1.030 33.613 32.500 0.139 0.000 1.301 22 K HN 0.716 nan 8.250 nan 0.000 0.433 23 N N 4.939 123.750 118.700 0.184 0.000 2.492 23 N HA -0.058 4.682 4.740 -0.000 0.000 0.262 23 N C 0.773 176.344 175.510 0.102 0.000 1.202 23 N CA -0.131 53.006 53.050 0.146 0.000 0.926 23 N CB 0.673 39.238 38.487 0.130 0.000 1.078 23 N HN 0.631 nan 8.380 nan 0.000 0.454 24 L N 0.939 122.213 121.223 0.086 0.000 2.042 24 L HA -0.226 4.114 4.340 -0.000 0.000 0.210 24 L C 1.853 178.753 176.870 0.049 0.000 1.076 24 L CA 2.123 57.000 54.840 0.063 0.000 0.749 24 L CB -0.521 41.569 42.059 0.052 0.000 0.893 24 L HN 0.731 nan 8.230 nan 0.000 0.432 25 D N -0.087 120.341 120.400 0.047 0.000 2.123 25 D HA -0.224 4.416 4.640 -0.000 0.000 0.196 25 D C 1.844 178.166 176.300 0.036 0.000 0.992 25 D CA 1.424 55.446 54.000 0.038 0.000 0.833 25 D CB -0.158 40.663 40.800 0.036 0.000 0.954 25 D HN 0.339 nan 8.370 nan 0.000 0.455 26 A N 0.820 123.666 122.820 0.044 0.000 1.969 26 A HA 0.010 4.330 4.320 -0.000 0.000 0.218 26 A C 2.643 180.248 177.584 0.035 0.000 1.169 26 A CA 1.088 53.149 52.037 0.039 0.000 0.635 26 A CB -0.599 18.428 19.000 0.045 0.000 0.810 26 A HN 0.207 nan 8.150 nan 0.000 0.445 27 V N 0.201 120.139 119.914 0.040 0.000 2.427 27 V HA -0.090 4.030 4.120 -0.000 0.000 0.248 27 V C 1.413 177.522 176.094 0.026 0.000 1.051 27 V CA 1.105 63.426 62.300 0.034 0.000 1.048 27 V CB -0.617 31.230 31.823 0.040 0.000 0.666 27 V HN 0.456 nan 8.190 nan 0.000 0.456 50 L N 0.549 121.835 121.223 0.105 0.000 2.465 50 L HA 0.106 4.446 4.340 -0.000 0.000 0.224 50 L C 2.286 179.241 176.870 0.141 0.000 1.145 50 L CA 1.757 56.680 54.840 0.138 0.000 0.834 50 L CB -1.168 40.937 42.059 0.077 0.000 0.944 50 L HN 0.392 nan 8.230 nan 0.000 0.451 51 D N -0.032 120.415 120.400 0.079 0.000 2.218 51 D HA -0.199 4.441 4.640 -0.000 0.000 0.204 51 D C 1.785 178.074 176.300 -0.018 0.000 0.976 51 D CA 1.294 55.313 54.000 0.031 0.000 0.853 51 D CB -0.521 40.286 40.800 0.013 0.000 0.939 51 D HN 0.348 nan 8.370 nan 0.000 0.481 52 N N -1.079 117.581 118.700 -0.067 0.000 2.512 52 N HA 0.110 4.850 4.740 -0.000 0.000 0.183 52 N C -0.757 174.398 175.510 -0.591 0.000 1.073 52 N CA 0.364 53.212 53.050 -0.337 0.000 0.911 52 N CB -0.040 38.161 38.487 -0.476 0.000 0.964 52 N HN 0.605 nan 8.380 nan 0.000 0.447 53 Y N -0.632 119.671 120.300 0.006 0.000 2.509 53 Y HA 0.567 5.117 4.550 -0.000 0.000 0.341 53 Y C 0.011 175.916 175.900 0.007 0.000 1.038 53 Y CA -1.010 57.094 58.100 0.007 0.000 1.089 53 Y CB 1.504 39.967 38.460 0.006 0.000 1.241 53 Y HN -0.293 nan 8.280 nan 0.000 0.468 54 L N 2.605 123.927 121.223 0.166 0.000 2.341 54 L HA 0.884 5.224 4.340 -0.000 0.000 0.267 54 L C -0.933 175.990 176.870 0.089 0.000 1.009 54 L CA -1.432 53.464 54.840 0.094 0.000 0.819 54 L CB 1.961 44.054 42.059 0.057 0.000 1.323 54 L HN 0.424 nan 8.230 nan 0.000 0.425 55 V N -1.205 118.744 119.914 0.059 0.000 2.735 55 V HA 0.896 5.016 4.120 -0.000 0.000 0.310 55 V C -0.024 176.089 176.094 0.033 0.000 1.061 55 V CA -0.795 61.530 62.300 0.042 0.000 0.913 55 V CB 1.473 33.315 31.823 0.031 0.000 1.005 55 V HN 0.847 nan 8.190 nan 0.000 0.428 56 A N 2.551 125.388 122.820 0.027 0.000 2.340 56 A HA 0.552 4.872 4.320 -0.000 0.000 0.268 56 A C 0.167 177.759 177.584 0.013 0.000 1.100 56 A CA -0.331 51.721 52.037 0.024 0.000 0.803 56 A CB 0.378 19.393 19.000 0.025 0.000 1.043 56 A HN 1.033 nan 8.150 nan 0.000 0.488 57 E N 1.158 121.368 120.200 0.016 0.000 2.331 57 E HA 0.056 4.406 4.350 -0.000 0.000 0.272 57 E C -0.516 176.080 176.600 -0.008 0.000 1.036 57 E CA -0.505 55.900 56.400 0.008 0.000 0.864 57 E CB 0.590 30.301 29.700 0.018 0.000 1.035 57 E HN 0.709 nan 8.360 nan 0.000 0.408 58 D N 5.335 125.716 120.400 -0.030 0.000 2.472 58 D HA -0.040 4.600 4.640 -0.000 0.000 0.248 58 D C -1.457 174.807 176.300 -0.060 0.000 1.174 58 D CA -1.279 52.672 54.000 -0.082 0.000 0.883 58 D CB 1.176 41.924 40.800 -0.088 0.000 1.149 58 D HN 0.316 nan 8.370 nan 0.000 0.488 59 P HA -0.165 nan 4.420 nan 0.000 0.216 59 P C 1.490 178.881 177.300 0.153 0.000 1.150 59 P CA 0.861 63.974 63.100 0.023 0.000 0.837 59 P CB -0.028 31.674 31.700 0.004 0.000 0.786 60 F N -0.562 119.290 119.950 -0.163 0.000 2.293 60 F HA 0.011 4.538 4.527 -0.000 0.000 0.300 60 F C 2.381 178.141 175.800 -0.066 0.000 1.086 60 F CA 0.331 58.258 58.000 -0.122 0.000 1.375 60 F CB -1.496 37.410 39.000 -0.157 0.000 1.045 60 F HN -0.126 nan 8.300 nan 0.000 0.516 61 L N -1.459 119.831 121.223 0.112 0.000 2.463 61 L HA 0.237 4.577 4.340 -0.000 0.000 0.219 61 L C 1.718 178.614 176.870 0.042 0.000 1.088 61 L CA 0.160 55.034 54.840 0.057 0.000 0.849 61 L CB -0.702 41.374 42.059 0.028 0.000 1.012 61 L HN 0.022 nan 8.230 nan 0.000 0.468 62 G N 0.067 108.897 108.800 0.049 0.000 2.588 62 G HA2 0.312 4.272 3.960 -0.000 0.000 0.278 62 G HA3 0.312 4.272 3.960 -0.000 0.000 0.278 62 G C -2.394 172.532 174.900 0.043 0.000 1.307 62 G CA -0.863 44.262 45.100 0.043 0.000 1.016 62 G HN -0.081 nan 8.290 nan 0.000 0.503 63 P HA 0.340 nan 4.420 nan 0.000 0.267 63 P C 0.487 177.803 177.300 0.028 0.000 1.195 63 P CA 1.545 64.658 63.100 0.021 0.000 0.773 63 P CB 0.387 32.099 31.700 0.020 0.000 0.837 64 G N 0.757 109.556 108.800 -0.003 0.000 2.692 64 G HA2 -0.136 3.823 3.960 -0.000 0.000 0.686 64 G HA3 -0.136 3.823 3.960 -0.000 0.000 0.686 64 G C -0.961 173.941 174.900 0.002 0.000 1.243 64 G CA -0.913 44.184 45.100 -0.005 0.000 0.782 64 G HN 0.540 nan 8.290 nan 0.000 0.625 65 K N 0.969 121.363 120.400 -0.010 0.000 2.168 65 K HA 0.396 4.716 4.320 -0.000 0.000 0.258 65 K C 0.164 176.766 176.600 0.003 0.000 1.010 65 K CA -0.611 55.668 56.287 -0.014 0.000 0.929 65 K CB 0.479 32.963 32.500 -0.027 0.000 0.998 65 K HN 0.471 nan 8.250 nan 0.000 0.479 66 N N 2.196 120.876 118.700 -0.033 0.000 2.372 66 N HA 0.118 4.858 4.740 -0.000 0.000 0.291 66 N C -1.294 174.182 175.510 -0.056 0.000 1.024 66 N CA -0.463 52.538 53.050 -0.081 0.000 0.873 66 N CB 1.821 40.197 38.487 -0.184 0.000 1.206 66 N HN 0.466 nan 8.380 nan 0.000 0.486 67 Q N 1.452 121.249 119.800 -0.004 0.000 2.337 67 Q HA 0.208 4.548 4.340 -0.000 0.000 0.260 67 Q C -1.341 174.704 176.000 0.075 0.000 0.982 67 Q CA -0.616 55.206 55.803 0.030 0.000 0.734 67 Q CB 1.337 30.116 28.738 0.069 0.000 1.272 67 Q HN 0.384 nan 8.270 nan 0.000 0.461 68 K N 5.493 125.893 120.400 0.000 0.000 2.253 68 K HA 0.375 4.694 4.320 -0.000 0.000 0.277 68 K C -1.170 175.459 176.600 0.048 0.000 1.053 68 K CA -0.379 55.915 56.287 0.011 0.000 0.892 68 K CB 0.490 32.956 32.500 -0.055 0.000 1.102 68 K HN 0.609 nan 8.250 nan 0.000 0.469 69 L N 4.585 125.879 121.223 0.119 0.000 2.295 69 L HA 0.275 4.615 4.340 -0.000 0.000 0.281 69 L C -0.234 176.692 176.870 0.093 0.000 1.018 69 L CA -0.853 54.051 54.840 0.106 0.000 0.841 69 L CB 1.510 43.673 42.059 0.174 0.000 1.218 69 L HN 0.583 nan 8.230 nan 0.000 0.424 70 T N 3.991 118.574 114.554 0.048 0.000 2.779 70 T HA 0.262 4.612 4.350 -0.000 0.000 0.296 70 T C 1.459 176.194 174.700 0.058 0.000 0.938 70 T CA -0.215 61.899 62.100 0.025 0.000 1.119 70 T CB 1.166 70.034 68.868 -0.000 0.000 0.891 70 T HN 0.434 nan 8.240 nan 0.000 0.526 71 L N 2.635 123.892 121.223 0.058 0.000 2.130 71 L HA 0.335 4.674 4.340 -0.000 0.000 0.200 71 L C 0.402 177.437 176.870 0.274 0.000 1.075 71 L CA 0.621 55.580 54.840 0.198 0.000 0.768 71 L CB -0.108 42.175 42.059 0.372 0.000 0.933 71 L HN 0.700 nan 8.230 nan 0.000 0.451 72 F N -3.059 116.931 119.950 0.065 0.000 2.773 72 F HA 0.598 5.124 4.527 -0.000 0.000 0.314 72 F C -1.254 174.554 175.800 0.013 0.000 1.160 72 F CA -1.540 56.479 58.000 0.032 0.000 0.920 72 F CB 1.038 40.048 39.000 0.018 0.000 1.323 72 F HN -0.371 nan 8.300 nan 0.000 0.457 73 K N 0.984 121.515 120.400 0.218 0.000 2.267 73 K HA 0.592 4.912 4.320 -0.000 0.000 0.246 73 K C -1.542 175.192 176.600 0.223 0.000 0.954 73 K CA -0.735 55.622 56.287 0.117 0.000 0.824 73 K CB 2.595 35.137 32.500 0.069 0.000 1.167 73 K HN 0.879 nan 8.250 nan 0.000 0.431 74 E N 2.457 122.743 120.200 0.143 0.000 2.352 74 E HA 0.285 4.634 4.350 -0.000 0.000 0.280 74 E C -1.346 175.297 176.600 0.070 0.000 0.930 74 E CA -0.571 55.909 56.400 0.132 0.000 0.765 74 E CB 1.476 31.299 29.700 0.205 0.000 1.219 74 E HN 0.386 nan 8.360 nan 0.000 0.434 75 I N 3.936 124.538 120.570 0.054 0.000 2.339 75 I HA 0.474 4.643 4.170 -0.000 0.000 0.290 75 I C -0.208 175.931 176.117 0.038 0.000 0.994 75 I CA -0.760 60.567 61.300 0.045 0.000 1.191 75 I CB 1.108 39.132 38.000 0.040 0.000 1.343 75 I HN 0.401 nan 8.210 nan 0.000 0.458 76 R N 4.826 125.351 120.500 0.042 0.000 2.686 76 R HA 0.436 4.776 4.340 -0.000 0.000 0.286 76 R C -0.672 175.649 176.300 0.035 0.000 0.969 76 R CA -0.763 55.356 56.100 0.033 0.000 0.898 76 R CB 2.205 32.523 30.300 0.030 0.000 1.183 76 R HN 0.539 nan 8.270 nan 0.000 0.456 77 N N 1.687 120.399 118.700 0.019 0.000 2.437 77 N HA 0.247 4.987 4.740 -0.000 0.000 0.259 77 N C -0.788 174.719 175.510 -0.006 0.000 0.983 77 N CA -0.264 52.791 53.050 0.008 0.000 0.937 77 N CB 2.249 40.738 38.487 0.003 0.000 1.122 77 N HN 0.135 nan 8.380 nan 0.000 0.499 78 V N 2.633 122.533 119.914 -0.023 0.000 2.398 78 V HA 0.257 4.376 4.120 -0.000 0.000 0.286 78 V C 0.384 176.434 176.094 -0.073 0.000 1.026 78 V CA -0.830 61.446 62.300 -0.040 0.000 0.868 78 V CB 1.565 33.368 31.823 -0.032 0.000 0.982 78 V HN 0.443 nan 8.190 nan 0.000 0.443 79 K N 5.732 126.096 120.400 -0.059 0.000 2.295 79 K HA 0.368 4.688 4.320 -0.000 0.000 0.270 79 K C -2.531 174.017 176.600 -0.086 0.000 1.011 79 K CA -1.554 54.693 56.287 -0.066 0.000 0.953 79 K CB 0.380 32.851 32.500 -0.048 0.000 0.956 79 K HN 0.375 nan 8.250 nan 0.000 0.477 80 P HA -0.038 nan 4.420 nan 0.000 0.266 80 P C -0.609 176.641 177.300 -0.084 0.000 1.195 80 P CA 0.526 63.567 63.100 -0.098 0.000 0.768 80 P CB 0.411 32.062 31.700 -0.080 0.000 0.838 81 D N -0.952 119.392 120.400 -0.093 0.000 3.079 81 D HA -0.151 4.489 4.640 -0.000 0.000 0.214 81 D C -0.076 176.170 176.300 -0.090 0.000 1.145 81 D CA 2.000 55.948 54.000 -0.086 0.000 0.958 81 D CB -1.274 39.487 40.800 -0.065 0.000 1.117 81 D HN 0.572 nan 8.370 nan 0.000 0.416 85 L N 2.951 124.159 121.223 -0.024 0.000 2.462 85 L HA 0.050 4.390 4.340 -0.000 0.000 0.272 85 L C 0.851 177.583 176.870 -0.230 0.000 1.166 85 L CA 0.529 55.129 54.840 -0.400 0.000 0.880 85 L CB 0.859 42.713 42.059 -0.342 0.000 1.142 85 L HN 0.577 nan 8.230 nan 0.000 0.473 86 V N 5.115 124.880 119.914 -0.248 0.000 2.331 86 V HA 0.066 4.186 4.120 -0.000 0.000 0.242 86 V C 0.468 176.470 176.094 -0.154 0.000 1.034 86 V CA 1.108 63.335 62.300 -0.122 0.000 1.027 86 V CB 0.151 31.929 31.823 -0.075 0.000 0.667 86 V HN 0.610 nan 8.190 nan 0.000 0.457 87 V N -0.322 119.421 119.914 -0.284 0.000 2.686 87 V HA 0.808 4.928 4.120 -0.000 0.000 0.306 87 V C 0.223 176.022 176.094 -0.492 0.000 1.065 87 V CA 0.301 62.304 62.300 -0.495 0.000 0.894 87 V CB 1.636 32.994 31.823 -0.775 0.000 1.004 87 V HN 0.274 nan 8.190 nan 0.000 0.424 88 G N 5.813 114.368 108.800 -0.408 0.000 4.432 88 G HA2 0.261 4.221 3.960 -0.000 0.000 0.294 88 G HA3 0.261 4.221 3.960 -0.000 0.000 0.294 88 G C -0.387 174.501 174.900 -0.019 0.000 1.141 88 G CA -0.441 44.548 45.100 -0.185 0.000 0.895 88 G HN 0.782 nan 8.290 nan 0.000 0.548 89 W N 1.764 123.056 121.300 -0.014 0.000 2.158 89 W HA 0.532 5.191 4.660 -0.000 0.000 0.339 89 W C 0.187 176.726 176.519 0.032 0.000 1.294 89 W CA -2.188 55.170 57.345 0.021 0.000 1.231 89 W CB 0.363 29.873 29.460 0.084 0.000 1.143 89 W HN -0.107 nan 8.180 nan 0.000 0.571 90 K N 2.097 122.678 120.400 0.303 0.000 2.168 90 K HA 0.252 4.572 4.320 -0.000 0.000 0.258 90 K C 1.325 178.029 176.600 0.173 0.000 1.010 90 K CA 0.105 56.510 56.287 0.197 0.000 0.929 90 K CB 0.079 32.669 32.500 0.150 0.000 0.998 90 K HN 0.767 nan 8.250 nan 0.000 0.479 91 G N 1.519 110.408 108.800 0.148 0.000 2.529 91 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.219 91 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.219 91 G C 1.499 176.569 174.900 0.283 0.000 1.177 91 G CA 0.981 46.188 45.100 0.179 0.000 0.773 91 G HN 0.709 nan 8.290 nan 0.000 0.573 92 K N 0.051 120.622 120.400 0.284 0.000 2.103 92 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 92 K C 2.416 179.166 176.600 0.250 0.000 1.048 92 K CA 1.658 58.147 56.287 0.336 0.000 0.930 92 K CB -0.076 32.577 32.500 0.256 0.000 0.716 92 K HN 0.340 nan 8.250 nan 0.000 0.444 93 E N -0.037 120.259 120.200 0.159 0.000 2.072 93 E HA -0.147 4.202 4.350 -0.000 0.000 0.190 93 E C 1.636 178.234 176.600 -0.003 0.000 0.982 93 E CA 0.915 57.379 56.400 0.107 0.000 0.803 93 E CB -0.302 29.513 29.700 0.192 0.000 0.755 93 E HN 0.301 nan 8.360 nan 0.000 0.453 94 F N -0.023 119.715 119.950 -0.353 0.000 2.102 94 F HA -0.219 4.307 4.527 -0.000 0.000 0.298 94 F C 1.542 177.016 175.800 -0.543 0.000 1.105 94 F CA 1.585 59.015 58.000 -0.951 0.000 1.239 94 F CB -0.649 37.461 39.000 -1.483 0.000 0.991 94 F HN 0.083 nan 8.300 nan 0.000 0.474 95 Y N 0.308 120.454 120.300 -0.256 0.000 2.242 95 Y HA -0.100 4.450 4.550 -0.000 0.000 0.291 95 Y C 2.806 178.671 175.900 -0.059 0.000 1.137 95 Y CA 1.658 59.737 58.100 -0.034 0.000 1.181 95 Y CB -0.928 37.742 38.460 0.350 0.000 0.989 95 Y HN 0.056 nan 8.280 nan 0.000 0.527 96 R N 0.589 120.942 120.500 -0.244 0.000 2.066 96 R HA -0.206 4.133 4.340 -0.000 0.000 0.232 96 R C 2.108 178.213 176.300 -0.325 0.000 1.131 96 R CA 1.835 57.447 56.100 -0.814 0.000 0.955 96 R CB -0.176 29.703 30.300 -0.701 0.000 0.851 96 R HN 0.252 nan 8.270 nan 0.000 0.432 97 E N -0.089 120.000 120.200 -0.185 0.000 2.051 97 E HA -0.129 4.221 4.350 -0.000 0.000 0.192 97 E C 1.685 178.247 176.600 -0.064 0.000 0.991 97 E CA 2.307 58.671 56.400 -0.061 0.000 0.799 97 E CB -0.260 29.483 29.700 0.071 0.000 0.748 97 E HN 0.313 nan 8.360 nan 0.000 0.449 98 T N -0.435 114.011 114.554 -0.181 0.000 2.674 98 T HA -0.170 4.179 4.350 -0.000 0.000 0.265 98 T C 1.310 176.013 174.700 0.005 0.000 1.039 98 T CA 1.437 63.484 62.100 -0.089 0.000 1.150 98 T CB -0.779 67.945 68.868 -0.240 0.000 0.864 98 T HN 0.443 nan 8.240 nan 0.000 0.427 99 W N 1.827 123.001 121.300 -0.211 0.000 2.333 99 W HA -0.213 4.447 4.660 -0.000 0.000 0.316 99 W C 2.411 178.856 176.519 -0.124 0.000 1.215 99 W CA 1.906 59.077 57.345 -0.289 0.000 1.278 99 W CB -0.834 28.352 29.460 -0.458 0.000 1.154 99 W HN 0.150 nan 8.180 nan 0.000 0.486 100 T N 1.322 115.926 114.554 0.083 0.000 2.622 100 T HA -0.253 4.097 4.350 -0.000 0.000 0.266 100 T C 1.810 176.400 174.700 -0.185 0.000 1.047 100 T CA 1.847 63.921 62.100 -0.043 0.000 1.159 100 T CB -0.419 68.481 68.868 0.053 0.000 0.863 100 T HN 0.038 nan 8.240 nan 0.000 0.422 101 R N 0.257 120.705 120.500 -0.087 0.000 2.081 101 R HA 0.115 4.455 4.340 -0.000 0.000 0.235 101 R C 1.306 177.525 176.300 -0.136 0.000 1.131 101 R CA 0.369 56.428 56.100 -0.067 0.000 0.960 101 R CB -1.195 29.123 30.300 0.030 0.000 0.856 101 R HN 0.419 nan 8.270 nan 0.000 0.436 105 D N 0.500 120.748 120.400 -0.254 0.000 2.123 105 D HA 0.062 4.702 4.640 -0.000 0.000 0.200 105 D C 1.703 177.815 176.300 -0.312 0.000 0.976 105 D CA 2.096 55.941 54.000 -0.257 0.000 0.831 105 D CB 0.175 40.813 40.800 -0.270 0.000 0.974 105 D HN 0.077 nan 8.370 nan 0.000 0.469 106 S N -0.894 114.516 115.700 -0.484 0.000 2.425 106 S HA 0.067 4.536 4.470 -0.000 0.000 0.225 106 S C 0.443 174.827 174.600 -0.359 0.000 1.024 106 S CA -0.211 57.669 58.200 -0.534 0.000 0.951 106 S CB -0.284 62.341 63.200 -0.957 0.000 0.796 106 S HN 0.201 nan 8.310 nan 0.000 0.498 107 F N 3.878 123.629 119.950 -0.330 0.000 2.602 107 F HA 0.135 4.662 4.527 -0.001 0.000 0.385 107 F C -1.544 174.162 175.800 -0.157 0.000 1.063 107 F CA -1.534 56.337 58.000 -0.215 0.000 1.233 107 F CB 0.011 38.900 39.000 -0.185 0.000 1.067 107 F HN 0.109 nan 8.300 nan 0.000 0.564 108 P HA 0.299 nan 4.420 nan 0.000 0.284 108 P C -0.666 176.409 177.300 -0.376 0.000 1.253 108 P CA -0.303 62.676 63.100 -0.202 0.000 0.800 108 P CB 1.103 32.772 31.700 -0.052 0.000 0.961 109 I N 3.143 123.350 120.570 -0.605 0.000 2.294 109 I HA -0.016 4.154 4.170 -0.000 0.000 0.295 109 I C 1.824 177.795 176.117 -0.244 0.000 1.098 109 I CA -0.360 60.687 61.300 -0.421 0.000 1.277 109 I CB 0.893 38.619 38.000 -0.457 0.000 1.434 109 I HN 0.201 nan 8.210 nan 0.000 0.498 110 V N 2.682 122.496 119.914 -0.166 0.000 2.951 110 V HA 0.153 4.273 4.120 -0.000 0.000 0.255 110 V C 0.792 176.845 176.094 -0.067 0.000 1.088 110 V CA 0.915 63.153 62.300 -0.103 0.000 1.109 110 V CB -0.567 31.204 31.823 -0.087 0.000 0.724 110 V HN 0.681 nan 8.190 nan 0.000 0.471 111 N N 0.328 118.994 118.700 -0.057 0.000 2.469 111 N HA 0.379 5.119 4.740 -0.000 0.000 0.286 111 N C -1.434 174.086 175.510 0.017 0.000 1.275 111 N CA -0.581 52.463 53.050 -0.011 0.000 0.790 111 N CB 1.345 39.834 38.487 0.003 0.000 1.446 111 N HN 0.193 nan 8.380 nan 0.000 0.501 112 D N 1.338 121.776 120.400 0.064 0.000 2.425 112 D HA 0.107 4.747 4.640 -0.000 0.000 0.247 112 D C 0.234 176.652 176.300 0.197 0.000 1.147 112 D CA 0.604 54.663 54.000 0.098 0.000 0.879 112 D CB 0.528 41.373 40.800 0.074 0.000 1.179 112 D HN 0.382 nan 8.370 nan 0.000 0.456 113 Q N -0.021 119.883 119.800 0.174 0.000 2.462 113 Q HA 0.547 4.887 4.340 -0.000 0.000 0.285 113 Q C -1.193 174.924 176.000 0.195 0.000 1.035 113 Q CA -1.084 54.840 55.803 0.202 0.000 0.799 113 Q CB 2.449 31.245 28.738 0.097 0.000 1.452 113 Q HN 0.311 nan 8.270 nan 0.000 0.404 114 E N 1.699 122.024 120.200 0.209 0.000 2.234 114 E HA 0.458 4.808 4.350 -0.000 0.000 0.266 114 E C -1.111 175.567 176.600 0.130 0.000 0.877 114 E CA -0.738 55.766 56.400 0.173 0.000 0.758 114 E CB 2.166 32.004 29.700 0.229 0.000 1.170 114 E HN 0.522 nan 8.360 nan 0.000 0.415 118 V N 2.072 121.691 119.914 -0.491 0.000 2.483 118 V HA 0.564 4.683 4.120 -0.000 0.000 0.297 118 V C -0.528 175.277 176.094 -0.483 0.000 1.027 118 V CA -0.652 61.271 62.300 -0.629 0.000 0.855 118 V CB 1.242 32.530 31.823 -0.891 0.000 0.995 118 V HN 0.363 nan 8.190 nan 0.000 0.424 119 F N 4.184 124.043 119.950 -0.151 0.000 2.436 119 F HA 0.595 5.122 4.527 -0.000 0.000 0.340 119 F C -0.045 175.755 175.800 0.002 0.000 1.113 119 F CA -0.666 57.328 58.000 -0.010 0.000 1.022 119 F CB 1.810 40.903 39.000 0.155 0.000 1.128 119 F HN 0.353 nan 8.300 nan 0.000 0.466 120 L N 5.059 126.389 121.223 0.178 0.000 2.278 120 L HA 0.527 4.867 4.340 -0.000 0.000 0.287 120 L C -0.886 176.077 176.870 0.155 0.000 1.072 120 L CA -0.128 54.818 54.840 0.177 0.000 0.819 120 L CB 0.449 42.623 42.059 0.192 0.000 1.176 120 L HN 0.368 nan 8.230 nan 0.000 0.435 121 V N 6.046 126.046 119.914 0.145 0.000 2.398 121 V HA 0.419 4.538 4.120 -0.000 0.000 0.286 121 V C -0.290 175.836 176.094 0.054 0.000 1.026 121 V CA -0.689 61.679 62.300 0.113 0.000 0.868 121 V CB 1.663 33.576 31.823 0.150 0.000 0.982 121 V HN 0.461 nan 8.190 nan 0.000 0.443 122 V N 5.534 125.484 119.914 0.061 0.000 2.334 122 V HA 0.414 4.534 4.120 -0.000 0.000 0.281 122 V C 0.254 176.336 176.094 -0.020 0.000 1.016 122 V CA -0.495 61.810 62.300 0.009 0.000 0.832 122 V CB 1.268 33.119 31.823 0.047 0.000 0.999 122 V HN 0.935 nan 8.190 nan 0.000 0.439 126 P HA 0.128 nan 4.420 nan 0.000 0.274 126 P C 0.465 177.859 177.300 0.155 0.000 1.231 126 P CA -0.334 62.928 63.100 0.270 0.000 0.790 126 P CB 1.125 32.925 31.700 0.167 0.000 0.951 127 T N -1.581 113.056 114.554 0.138 0.000 3.081 127 T HA 0.158 4.508 4.350 -0.000 0.000 0.250 127 T C 0.650 175.393 174.700 0.071 0.000 1.100 127 T CA 0.114 62.267 62.100 0.088 0.000 1.038 127 T CB -0.076 68.838 68.868 0.077 0.000 0.962 127 T HN 0.176 nan 8.240 nan 0.000 0.516 128 R N 2.056 122.605 120.500 0.082 0.000 2.711 128 R HA 0.595 4.935 4.340 -0.000 0.000 0.284 128 R C -2.841 173.489 176.300 0.050 0.000 0.968 128 R CA -2.297 53.841 56.100 0.062 0.000 0.924 128 R CB 1.084 31.425 30.300 0.069 0.000 1.162 128 R HN 0.218 nan 8.270 nan 0.000 0.465 129 P HA 0.315 nan 4.420 nan 0.000 0.284 129 P C -0.807 176.502 177.300 0.015 0.000 1.292 129 P CA -0.597 62.513 63.100 0.018 0.000 0.800 129 P CB 0.449 32.158 31.700 0.015 0.000 1.188 130 N N -2.688 116.013 118.700 0.002 0.000 2.725 130 N HA -0.147 4.592 4.740 -0.000 0.000 0.249 130 N C -0.618 174.895 175.510 0.004 0.000 1.103 130 N CA 0.690 53.740 53.050 0.000 0.000 0.707 130 N CB -0.959 37.532 38.487 0.008 0.000 1.043 130 N HN 0.322 nan 8.380 nan 0.000 0.553 131 R N -0.022 120.470 120.500 -0.012 0.000 2.514 131 R HA 0.599 4.938 4.340 -0.000 0.000 0.301 131 R C -0.727 175.503 176.300 -0.117 0.000 0.962 131 R CA -0.505 55.595 56.100 0.001 0.000 0.882 131 R CB 1.160 31.512 30.300 0.088 0.000 1.143 131 R HN 0.141 nan 8.270 nan 0.000 0.452 132 C N 4.561 123.831 119.300 -0.050 0.000 2.356 132 C HA 0.637 5.097 4.460 -0.000 0.000 0.324 132 C C -1.092 173.895 174.990 -0.004 0.000 1.167 132 C CA -0.745 58.212 59.018 -0.102 0.000 1.420 132 C CB -0.841 26.877 27.740 -0.037 0.000 2.036 132 C HN 0.865 nan 8.230 nan 0.000 0.435 133 Y N 0.324 120.564 120.300 -0.099 0.000 2.713 133 Y HA 0.671 5.221 4.550 -0.000 0.000 0.335 133 Y C -1.161 174.636 175.900 -0.171 0.000 1.222 133 Y CA -1.398 56.625 58.100 -0.129 0.000 1.061 133 Y CB 0.737 39.085 38.460 -0.187 0.000 1.314 133 Y HN 0.294 nan 8.280 nan 0.000 0.453 134 K N 1.056 121.545 120.400 0.149 0.000 2.156 134 K HA 0.530 4.850 4.320 -0.000 0.000 0.250 134 K C -1.620 174.992 176.600 0.020 0.000 0.955 134 K CA -0.810 55.543 56.287 0.109 0.000 0.855 134 K CB 1.536 34.227 32.500 0.318 0.000 1.101 134 K HN 0.551 nan 8.250 nan 0.000 0.434 135 F N 2.004 122.051 119.950 0.162 0.000 2.375 135 F HA 0.342 4.869 4.527 -0.000 0.000 0.333 135 F C 0.358 176.100 175.800 -0.097 0.000 1.104 135 F CA -0.431 57.608 58.000 0.065 0.000 1.149 135 F CB 0.634 39.677 39.000 0.071 0.000 1.190 135 F HN 0.075 nan 8.300 nan 0.000 0.533 136 L N 2.546 123.765 121.223 -0.006 0.000 2.362 136 L HA 0.891 5.231 4.340 -0.000 0.000 0.271 136 L C -0.548 176.199 176.870 -0.205 0.000 1.002 136 L CA -0.911 53.778 54.840 -0.252 0.000 0.818 136 L CB 1.924 43.724 42.059 -0.432 0.000 1.298 136 L HN 0.734 nan 8.230 nan 0.000 0.420 137 A N 2.274 124.898 122.820 -0.326 0.000 2.587 137 A HA 0.874 5.193 4.320 -0.000 0.000 0.293 137 A C -1.561 175.791 177.584 -0.388 0.000 1.087 137 A CA -0.461 51.289 52.037 -0.478 0.000 0.692 137 A CB 2.371 20.720 19.000 -1.086 0.000 1.291 137 A HN 0.531 nan 8.150 nan 0.000 0.407 138 Q N 0.457 120.133 119.800 -0.207 0.000 2.438 138 Q HA 0.471 4.811 4.340 -0.000 0.000 0.272 138 Q C -1.451 174.698 176.000 0.248 0.000 0.994 138 Q CA -0.522 55.309 55.803 0.046 0.000 0.887 138 Q CB 1.361 30.093 28.738 -0.010 0.000 1.432 138 Q HN 1.113 nan 8.270 nan 0.000 0.392 139 H N 0.261 119.482 119.070 0.251 0.000 2.869 139 H HA 1.020 5.576 4.556 -0.000 0.000 0.342 139 H C -1.475 173.957 175.328 0.174 0.000 1.250 139 H CA -0.855 55.340 56.048 0.246 0.000 1.217 139 H CB 1.480 31.415 29.762 0.289 0.000 1.917 139 H HN 0.665 nan 8.280 nan 0.000 0.586 140 A N 1.192 124.074 122.820 0.104 0.000 2.517 140 A HA 0.553 4.873 4.320 -0.000 0.000 0.297 140 A C -1.349 176.302 177.584 0.112 0.000 1.050 140 A CA -0.718 51.335 52.037 0.025 0.000 0.694 140 A CB 1.314 20.346 19.000 0.054 0.000 1.277 140 A HN 0.565 nan 8.150 nan 0.000 0.400 148 V N 4.791 124.686 119.914 -0.031 0.000 2.432 148 V HA 0.487 4.607 4.120 -0.000 0.000 0.271 148 V C -1.707 174.338 176.094 -0.082 0.000 1.046 148 V CA -1.593 60.687 62.300 -0.033 0.000 0.945 148 V CB 0.868 32.676 31.823 -0.023 0.000 0.992 148 V HN 0.792 nan 8.190 nan 0.000 0.471 149 P HA 0.211 nan 4.420 nan 0.000 0.272 149 P C -0.304 176.984 177.300 -0.020 0.000 1.223 149 P CA -0.402 62.674 63.100 -0.039 0.000 0.784 149 P CB 0.429 32.166 31.700 0.062 0.000 0.923 150 H N 0.897 120.058 119.070 0.152 0.000 2.897 150 H HA -0.009 4.547 4.556 -0.000 0.000 0.347 150 H C 0.605 176.054 175.328 0.202 0.000 1.068 150 H CA 0.615 56.740 56.048 0.128 0.000 1.426 150 H CB 0.494 30.301 29.762 0.075 0.000 1.410 150 H HN 0.534 nan 8.280 nan 0.000 0.597 151 D N 1.674 122.218 120.400 0.239 0.000 2.149 151 D HA -0.029 4.611 4.640 -0.000 0.000 0.201 151 D C -0.037 176.400 176.300 0.228 0.000 0.972 151 D CA 0.858 54.960 54.000 0.170 0.000 0.835 151 D CB 0.563 41.413 40.800 0.083 0.000 0.966 151 D HN 0.173 nan 8.370 nan 0.000 0.476 152 V N 1.672 121.697 119.914 0.185 0.000 2.577 152 V HA 0.416 4.536 4.120 -0.000 0.000 0.303 152 V C -0.089 176.008 176.094 0.004 0.000 1.042 152 V CA -0.941 61.420 62.300 0.102 0.000 0.872 152 V CB 1.699 33.544 31.823 0.037 0.000 0.998 152 V HN 0.038 nan 8.190 nan 0.000 0.423 153 I N 1.081 121.604 120.570 -0.079 0.000 3.108 153 I HA 0.793 4.962 4.170 -0.000 0.000 0.312 153 I C -0.430 175.585 176.117 -0.171 0.000 1.095 153 I CA -1.179 59.993 61.300 -0.213 0.000 1.000 153 I CB 2.176 39.922 38.000 -0.424 0.000 1.229 153 I HN 0.336 nan 8.210 nan 0.000 0.454 154 R N 2.530 122.927 120.500 -0.173 0.000 2.459 154 R HA 0.549 4.889 4.340 -0.000 0.000 0.281 154 R C -0.598 175.615 176.300 -0.144 0.000 1.050 154 R CA -0.825 55.194 56.100 -0.134 0.000 1.055 154 R CB 1.208 31.439 30.300 -0.114 0.000 1.045 154 R HN 0.651 nan 8.270 nan 0.000 0.495 155 I N 2.105 122.600 120.570 -0.125 0.000 2.517 155 I HA 0.028 4.198 4.170 -0.000 0.000 0.285 155 I C -0.076 175.979 176.117 -0.104 0.000 1.106 155 I CA 0.096 61.317 61.300 -0.132 0.000 1.402 155 I CB 0.574 38.489 38.000 -0.142 0.000 1.399 155 I HN 0.026 nan 8.210 nan 0.000 0.535 156 V N 6.245 126.099 119.914 -0.100 0.000 2.509 156 V HA 0.199 4.319 4.120 -0.000 0.000 0.289 156 V C -0.287 175.780 176.094 -0.044 0.000 1.026 156 V CA -0.732 61.529 62.300 -0.064 0.000 0.872 156 V CB 1.218 33.000 31.823 -0.067 0.000 1.017 156 V HN 0.768 nan 8.190 nan 0.000 0.436 157 E N 2.746 122.942 120.200 -0.006 0.000 2.222 157 E HA -0.160 4.190 4.350 -0.000 0.000 0.189 157 E C -2.018 174.595 176.600 0.021 0.000 1.415 157 E CA 0.378 56.801 56.400 0.039 0.000 0.689 157 E CB -0.812 28.911 29.700 0.039 0.000 1.107 157 E HN 0.678 nan 8.360 nan 0.000 0.350 158 P HA 0.206 nan 4.420 nan 0.000 0.282 158 P C -0.175 177.116 177.300 -0.014 0.000 1.287 158 P CA -0.546 62.495 63.100 -0.097 0.000 0.792 158 P CB 0.943 32.484 31.700 -0.265 0.000 1.163 159 S N -0.663 115.028 115.700 -0.015 0.000 2.525 159 S HA 0.336 4.806 4.470 -0.000 0.000 0.278 159 S C -1.097 173.520 174.600 0.028 0.000 1.234 159 S CA -0.667 57.610 58.200 0.129 0.000 1.058 159 S CB -0.313 63.035 63.200 0.247 0.000 0.983 159 S HN 0.259 nan 8.310 nan 0.000 0.495 160 W N 4.301 125.646 121.300 0.075 0.000 2.335 160 W HA 0.413 5.073 4.660 -0.000 0.000 0.306 160 W C -0.324 176.259 176.519 0.107 0.000 1.216 160 W CA -0.645 56.744 57.345 0.074 0.000 1.237 160 W CB 0.615 30.111 29.460 0.060 0.000 1.243 160 W HN 0.312 nan 8.180 nan 0.000 0.493 161 V N 4.882 124.951 119.914 0.258 0.000 2.555 161 V HA 0.407 4.527 4.120 -0.000 0.000 0.286 161 V C 1.054 177.305 176.094 0.262 0.000 1.044 161 V CA -0.550 61.901 62.300 0.250 0.000 1.026 161 V CB 0.133 32.084 31.823 0.213 0.000 0.981 161 V HN 0.707 nan 8.190 nan 0.000 0.480 162 G N 2.767 111.688 108.800 0.201 0.000 2.653 162 G HA2 0.236 4.196 3.960 -0.000 0.000 0.265 162 G HA3 0.236 4.196 3.960 -0.000 0.000 0.265 162 G C 1.190 176.175 174.900 0.141 0.000 1.237 162 G CA 0.240 45.431 45.100 0.151 0.000 0.946 162 G HN 0.979 nan 8.290 nan 0.000 0.522 163 S N -0.301 115.461 115.700 0.102 0.000 2.500 163 S HA -0.178 4.292 4.470 -0.000 0.000 0.239 163 S C 1.781 176.425 174.600 0.072 0.000 0.989 163 S CA 1.422 59.673 58.200 0.086 0.000 0.951 163 S CB -0.362 62.871 63.200 0.055 0.000 0.759 163 S HN 0.738 nan 8.310 nan 0.000 0.523 164 N N 1.830 120.566 118.700 0.060 0.000 2.515 164 N HA -0.086 4.654 4.740 -0.000 0.000 0.185 164 N C -0.267 175.266 175.510 0.038 0.000 1.109 164 N CA 0.638 53.712 53.050 0.040 0.000 0.903 164 N CB -1.128 37.373 38.487 0.024 0.000 0.969 164 N HN 0.303 nan 8.380 nan 0.000 0.450 165 N N 0.647 119.386 118.700 0.064 0.000 2.727 165 N HA -0.173 4.567 4.740 -0.000 0.000 0.249 165 N C -1.279 174.197 175.510 -0.058 0.000 1.048 165 N CA 0.861 53.920 53.050 0.016 0.000 0.714 165 N CB -1.433 37.045 38.487 -0.015 0.000 0.959 165 N HN 0.664 nan 8.380 nan 0.000 0.544 166 E N -0.189 120.022 120.200 0.017 0.000 2.256 166 E HA 0.280 4.630 4.350 -0.000 0.000 0.268 166 E C -1.251 175.419 176.600 0.117 0.000 0.877 166 E CA -0.656 55.764 56.400 0.034 0.000 0.757 166 E CB 1.763 31.477 29.700 0.024 0.000 1.183 166 E HN 0.170 nan 8.360 nan 0.000 0.418 167 Y N 2.800 123.082 120.300 -0.030 0.000 2.356 167 Y HA 0.336 4.885 4.550 -0.000 0.000 0.334 167 Y C -0.802 175.096 175.900 -0.003 0.000 0.958 167 Y CA -0.724 57.371 58.100 -0.009 0.000 1.196 167 Y CB 0.779 39.243 38.460 0.007 0.000 1.137 167 Y HN 0.344 nan 8.280 nan 0.000 0.485 168 R N 7.571 127.918 120.500 -0.255 0.000 2.288 168 R HA 0.512 4.852 4.340 -0.000 0.000 0.326 168 R C -1.355 174.816 176.300 -0.214 0.000 0.959 168 R CA -0.593 55.403 56.100 -0.174 0.000 0.834 168 R CB 1.153 31.295 30.300 -0.264 0.000 1.157 168 R HN 0.625 nan 8.270 nan 0.000 0.470 169 I N 1.482 121.984 120.570 -0.114 0.000 2.330 169 I HA 0.132 4.302 4.170 -0.000 0.000 0.289 169 I C 0.521 176.623 176.117 -0.026 0.000 1.001 169 I CA -0.478 60.706 61.300 -0.194 0.000 1.193 169 I CB 1.896 39.688 38.000 -0.345 0.000 1.345 169 I HN 0.441 nan 8.210 nan 0.000 0.461 170 S N 6.167 121.807 115.700 -0.099 0.000 2.510 170 S HA 0.292 4.761 4.470 -0.000 0.000 0.279 170 S C 0.920 175.400 174.600 -0.199 0.000 1.284 170 S CA -0.310 57.636 58.200 -0.422 0.000 1.059 170 S CB 0.385 63.378 63.200 -0.346 0.000 0.901 170 S HN 0.602 nan 8.310 nan 0.000 0.491 171 L N 4.129 125.251 121.223 -0.169 0.000 2.554 171 L HA 0.318 4.658 4.340 -0.000 0.000 0.225 171 L C 1.605 178.620 176.870 0.241 0.000 1.104 171 L CA -0.083 54.827 54.840 0.116 0.000 0.866 171 L CB -0.741 41.453 42.059 0.224 0.000 1.047 171 L HN 0.709 nan 8.230 nan 0.000 0.468 189 N N 0.182 119.137 118.700 0.426 0.000 2.402 189 N HA 0.266 5.006 4.740 -0.000 0.000 0.174 189 N C 0.378 176.096 175.510 0.347 0.000 1.027 189 N CA 0.902 54.166 53.050 0.355 0.000 0.891 189 N CB 0.423 39.030 38.487 0.200 0.000 1.016 189 N HN 0.914 nan 8.380 nan 0.000 0.439 190 S N -1.920 113.872 115.700 0.154 0.000 2.627 190 S HA 0.267 4.737 4.470 -0.000 0.000 0.283 190 S C 0.287 174.350 174.600 -0.895 0.000 1.127 190 S CA -0.802 57.258 58.200 -0.234 0.000 0.863 190 S CB 0.652 63.772 63.200 -0.133 0.000 1.121 190 S HN 0.071 nan 8.310 nan 0.000 0.479 191 F N 1.668 120.718 119.950 -1.499 0.000 2.234 191 F HA 0.100 4.627 4.527 -0.000 0.000 0.299 191 F C 1.858 177.370 175.800 -0.480 0.000 1.087 191 F CA 1.660 58.894 58.000 -1.278 0.000 1.340 191 F CB -0.560 37.976 39.000 -0.774 0.000 1.031 191 F HN 0.697 nan 8.300 nan 0.000 0.500 192 E N 0.429 120.335 120.200 -0.490 0.000 2.051 192 E HA -0.228 4.122 4.350 -0.000 0.000 0.192 192 E C 2.235 178.646 176.600 -0.314 0.000 0.991 192 E CA 1.701 57.873 56.400 -0.380 0.000 0.799 192 E CB -0.554 29.023 29.700 -0.205 0.000 0.748 192 E HN 0.545 nan 8.360 nan 0.000 0.449 193 Q N -1.097 118.568 119.800 -0.224 0.000 2.167 193 Q HA -0.090 4.250 4.340 -0.000 0.000 0.202 193 Q C 1.852 177.792 176.000 -0.100 0.000 0.970 193 Q CA 0.807 56.538 55.803 -0.120 0.000 0.855 193 Q CB -0.140 28.582 28.738 -0.026 0.000 0.911 193 Q HN 0.268 nan 8.270 nan 0.000 0.438 194 F N 0.635 120.387 119.950 -0.330 0.000 2.186 194 F HA -0.181 4.346 4.527 -0.000 0.000 0.299 194 F C 1.701 177.312 175.800 -0.316 0.000 1.090 194 F CA 0.860 58.708 58.000 -0.253 0.000 1.307 194 F CB 0.144 38.954 39.000 -0.316 0.000 1.019 194 F HN -0.001 nan 8.300 nan 0.000 0.489 195 I N 0.119 120.414 120.570 -0.457 0.000 2.333 195 I HA -0.189 3.980 4.170 -0.000 0.000 0.246 195 I C 1.901 177.802 176.117 -0.360 0.000 1.106 195 I CA 1.082 62.082 61.300 -0.501 0.000 1.411 195 I CB -1.337 36.313 38.000 -0.584 0.000 1.082 195 I HN 0.082 nan 8.210 nan 0.000 0.420 196 D N 1.260 121.493 120.400 -0.279 0.000 2.144 196 D HA -0.161 4.478 4.640 -0.000 0.000 0.199 196 D C 2.289 178.481 176.300 -0.180 0.000 0.984 196 D CA 1.535 55.417 54.000 -0.196 0.000 0.834 196 D CB -0.034 40.678 40.800 -0.148 0.000 0.955 196 D HN 0.324 nan 8.370 nan 0.000 0.465 197 R N 0.606 120.988 120.500 -0.196 0.000 2.310 197 R HA 0.505 4.845 4.340 -0.000 0.000 0.202 197 R C 1.464 177.623 176.300 -0.236 0.000 0.933 197 R CA 0.920 56.918 56.100 -0.170 0.000 1.054 197 R CB -1.512 28.720 30.300 -0.113 0.000 0.985 197 R HN 0.269 nan 8.270 nan 0.000 0.489 204 Y N 2.034 122.452 120.300 0.197 0.000 2.457 204 Y HA 0.288 4.838 4.550 -0.000 0.000 0.341 204 Y C 0.845 176.679 175.900 -0.110 0.000 1.240 204 Y CA -0.207 57.932 58.100 0.065 0.000 1.437 204 Y CB 0.724 39.212 38.460 0.048 0.000 1.328 204 Y HN 0.675 nan 8.280 nan 0.000 0.588 205 K N 5.573 125.898 120.400 -0.125 0.000 2.267 205 K HA 0.276 4.595 4.320 -0.000 0.000 0.282 205 K C -2.790 173.617 176.600 -0.321 0.000 1.078 205 K CA -1.825 54.038 56.287 -0.707 0.000 0.903 205 K CB 0.446 32.653 32.500 -0.488 0.000 1.111 205 K HN 0.359 nan 8.250 nan 0.000 0.475 206 P HA 0.295 nan 4.420 nan 0.000 0.290 206 P C -0.692 176.713 177.300 0.174 0.000 1.275 206 P CA -0.655 62.468 63.100 0.039 0.000 0.841 206 P CB 0.998 32.749 31.700 0.086 0.000 1.042 207 I N -0.570 120.077 120.570 0.128 0.000 2.545 207 I HA 0.744 4.914 4.170 -0.000 0.000 0.292 207 I C -1.065 175.078 176.117 0.043 0.000 1.040 207 I CA -1.208 60.111 61.300 0.033 0.000 1.068 207 I CB 2.348 40.345 38.000 -0.004 0.000 1.251 207 I HN -0.033 nan 8.210 nan 0.000 0.424 208 V N 5.183 125.040 119.914 -0.094 0.000 2.841 208 V HA 0.492 4.612 4.120 -0.000 0.000 0.310 208 V C -1.204 174.743 176.094 -0.244 0.000 1.090 208 V CA -0.610 61.687 62.300 -0.004 0.000 0.930 208 V CB 1.916 33.806 31.823 0.112 0.000 1.014 208 V HN 0.640 nan 8.190 nan 0.000 0.425 209 Y N 3.573 123.881 120.300 0.013 0.000 2.393 209 Y HA 0.715 5.265 4.550 -0.000 0.000 0.341 209 Y C -0.137 175.717 175.900 -0.077 0.000 0.988 209 Y CA -0.915 57.167 58.100 -0.029 0.000 1.078 209 Y CB 1.927 40.366 38.460 -0.035 0.000 1.203 209 Y HN 0.338 nan 8.280 nan 0.000 0.453 210 I N 2.276 122.895 120.570 0.081 0.000 2.545 210 I HA 0.654 4.823 4.170 -0.000 0.000 0.292 210 I C 0.203 176.344 176.117 0.040 0.000 1.040 210 I CA -0.404 60.909 61.300 0.021 0.000 1.068 210 I CB 1.577 39.583 38.000 0.009 0.000 1.251 210 I HN 0.772 nan 8.210 nan 0.000 0.424 211 G N 3.317 112.123 108.800 0.011 0.000 2.921 211 G HA2 0.795 4.754 3.960 -0.000 0.000 0.291 211 G HA3 0.795 4.754 3.960 -0.000 0.000 0.291 211 G C -1.026 173.845 174.900 -0.048 0.000 1.370 211 G CA -0.350 44.730 45.100 -0.034 0.000 0.847 211 G HN 0.615 nan 8.290 nan 0.000 0.532 212 T N -2.722 111.728 114.554 -0.173 0.000 2.883 212 T HA 0.507 4.857 4.350 -0.000 0.000 0.296 212 T C -0.374 174.172 174.700 -0.257 0.000 1.117 212 T CA 0.008 61.945 62.100 -0.271 0.000 1.006 212 T CB 2.235 70.747 68.868 -0.593 0.000 1.191 212 T HN 0.533 nan 8.240 nan 0.000 0.508 213 D N -0.042 120.237 120.400 -0.202 0.000 2.358 213 D HA 0.148 4.788 4.640 -0.000 0.000 0.224 213 D C 0.620 176.879 176.300 -0.069 0.000 1.123 213 D CA -0.306 53.625 54.000 -0.116 0.000 0.833 213 D CB -0.154 40.654 40.800 0.015 0.000 0.946 213 D HN 0.410 nan 8.370 nan 0.000 0.505 214 S N -0.575 115.022 115.700 -0.171 0.000 2.585 214 S HA 0.439 4.909 4.470 -0.000 0.000 0.273 214 S C 1.101 175.632 174.600 -0.114 0.000 1.339 214 S CA -0.031 58.073 58.200 -0.160 0.000 1.028 214 S CB 1.099 64.075 63.200 -0.373 0.000 0.906 214 S HN 0.298 nan 8.310 nan 0.000 0.528 215 A N 2.900 125.680 122.820 -0.067 0.000 2.275 215 A HA 0.293 4.613 4.320 -0.000 0.000 0.212 215 A C 0.489 178.039 177.584 -0.057 0.000 1.201 215 A CA 0.035 52.043 52.037 -0.049 0.000 0.843 215 A CB -0.354 18.632 19.000 -0.022 0.000 0.873 215 A HN 0.895 nan 8.150 nan 0.000 0.492 216 E N -0.686 119.467 120.200 -0.080 0.000 2.378 216 E HA 0.480 4.830 4.350 -0.000 0.000 0.265 216 E C -0.532 176.001 176.600 -0.112 0.000 0.932 216 E CA -0.988 55.367 56.400 -0.074 0.000 0.795 216 E CB 0.611 30.282 29.700 -0.048 0.000 1.296 216 E HN 0.147 nan 8.360 nan 0.000 0.438 217 E N 0.797 120.946 120.200 -0.085 0.000 2.414 217 E HA -0.015 4.335 4.350 -0.000 0.000 0.263 217 E C -0.777 175.758 176.600 -0.107 0.000 1.000 217 E CA 0.219 56.566 56.400 -0.088 0.000 0.914 217 E CB 0.595 30.265 29.700 -0.051 0.000 0.948 217 E HN 0.345 nan 8.360 nan 0.000 0.444 218 E N 3.663 123.781 120.200 -0.135 0.000 2.256 218 E HA 0.160 4.510 4.350 -0.000 0.000 0.268 218 E C -1.150 175.429 176.600 -0.035 0.000 0.877 218 E CA -0.572 55.748 56.400 -0.132 0.000 0.757 218 E CB 1.754 31.217 29.700 -0.395 0.000 1.183 218 E HN 0.561 nan 8.360 nan 0.000 0.418 219 E N 3.151 123.369 120.200 0.029 0.000 2.194 219 E HA 0.354 4.704 4.350 -0.000 0.000 0.284 219 E C -0.641 176.035 176.600 0.126 0.000 1.035 219 E CA -0.284 56.153 56.400 0.062 0.000 0.836 219 E CB 0.651 30.384 29.700 0.056 0.000 1.070 219 E HN 0.380 nan 8.360 nan 0.000 0.401 220 I N 4.657 125.308 120.570 0.134 0.000 2.474 220 I HA 0.247 4.417 4.170 -0.000 0.000 0.294 220 I C -0.750 175.433 176.117 0.111 0.000 1.005 220 I CA -1.103 60.313 61.300 0.194 0.000 1.113 220 I CB 1.663 39.814 38.000 0.251 0.000 1.289 220 I HN 0.440 nan 8.210 nan 0.000 0.436 221 L N 7.413 128.692 121.223 0.093 0.000 2.272 221 L HA 0.588 4.928 4.340 -0.000 0.000 0.289 221 L C -1.221 175.646 176.870 -0.005 0.000 1.032 221 L CA 0.067 54.934 54.840 0.044 0.000 0.810 221 L CB 0.762 42.846 42.059 0.040 0.000 1.205 221 L HN 0.437 nan 8.230 nan 0.000 0.422 222 L N 4.759 125.974 121.223 -0.012 0.000 2.334 222 L HA 0.624 4.964 4.340 -0.000 0.000 0.276 222 L C -0.314 176.508 176.870 -0.079 0.000 1.014 222 L CA -0.447 54.357 54.840 -0.060 0.000 0.815 222 L CB 1.781 43.814 42.059 -0.043 0.000 1.268 222 L HN 0.599 nan 8.230 nan 0.000 0.428 223 E N 2.240 122.363 120.200 -0.128 0.000 2.218 223 E HA 0.489 4.839 4.350 -0.000 0.000 0.263 223 E C -1.770 174.685 176.600 -0.243 0.000 0.879 223 E CA -0.586 55.713 56.400 -0.168 0.000 0.762 223 E CB 2.204 31.845 29.700 -0.099 0.000 1.166 223 E HN 0.342 nan 8.360 nan 0.000 0.415 224 V N 3.270 122.904 119.914 -0.467 0.000 2.398 224 V HA 0.460 4.579 4.120 -0.000 0.000 0.286 224 V C -0.201 175.720 176.094 -0.287 0.000 1.026 224 V CA -0.388 61.625 62.300 -0.479 0.000 0.868 224 V CB 1.563 32.828 31.823 -0.930 0.000 0.982 224 V HN 0.638 nan 8.190 nan 0.000 0.443 225 S N 4.478 120.130 115.700 -0.080 0.000 2.627 225 S HA 0.758 5.228 4.470 -0.000 0.000 0.283 225 S C -0.946 173.718 174.600 0.107 0.000 1.127 225 S CA -0.683 57.529 58.200 0.022 0.000 0.863 225 S CB 1.934 65.143 63.200 0.014 0.000 1.121 225 S HN 0.509 nan 8.310 nan 0.000 0.479 226 L N 1.926 123.233 121.223 0.140 0.000 2.325 226 L HA 0.599 4.939 4.340 -0.000 0.000 0.281 226 L C -1.192 175.747 176.870 0.115 0.000 1.004 226 L CA -0.755 54.157 54.840 0.120 0.000 0.823 226 L CB 1.634 43.788 42.059 0.158 0.000 1.236 226 L HN 0.320 nan 8.230 nan 0.000 0.415 227 V N 3.975 123.921 119.914 0.054 0.000 2.328 227 V HA 0.352 4.472 4.120 -0.000 0.000 0.278 227 V C -0.228 175.888 176.094 0.036 0.000 1.021 227 V CA -0.364 61.952 62.300 0.028 0.000 0.838 227 V CB 1.081 32.768 31.823 -0.226 0.000 0.999 227 V HN 0.381 nan 8.190 nan 0.000 0.447 228 F N 4.152 124.123 119.950 0.036 0.000 2.394 228 F HA 0.484 5.011 4.527 -0.000 0.000 0.340 228 F C 0.810 176.646 175.800 0.060 0.000 1.105 228 F CA -0.494 57.532 58.000 0.045 0.000 1.124 228 F CB 1.168 40.209 39.000 0.068 0.000 1.145 228 F HN 0.199 nan 8.300 nan 0.000 0.505 229 K N 3.560 124.101 120.400 0.235 0.000 2.281 229 K HA 0.461 4.780 4.320 -0.000 0.000 0.272 229 K C -1.042 175.654 176.600 0.160 0.000 1.048 229 K CA -0.362 56.042 56.287 0.195 0.000 0.898 229 K CB 1.413 34.062 32.500 0.248 0.000 1.128 229 K HN 0.321 nan 8.250 nan 0.000 0.460 230 V N 3.369 123.356 119.914 0.121 0.000 2.448 230 V HA 0.325 4.445 4.120 -0.000 0.000 0.295 230 V C 0.127 176.232 176.094 0.019 0.000 1.025 230 V CA -0.993 61.362 62.300 0.092 0.000 0.859 230 V CB 1.840 33.725 31.823 0.103 0.000 0.988 230 V HN 0.498 nan 8.190 nan 0.000 0.431 231 K N 3.891 124.293 120.400 0.004 0.000 2.299 231 K HA 0.345 4.664 4.320 -0.000 0.000 0.268 231 K C -0.153 176.317 176.600 -0.215 0.000 1.075 231 K CA -0.301 55.910 56.287 -0.126 0.000 0.936 231 K CB 0.750 33.218 32.500 -0.054 0.000 1.228 231 K HN 0.836 nan 8.250 nan 0.000 0.454 232 E N 3.735 123.771 120.200 -0.274 0.000 2.259 232 E HA 0.124 4.474 4.350 -0.000 0.000 0.281 232 E C -1.218 175.144 176.600 -0.397 0.000 1.027 232 E CA -0.524 55.752 56.400 -0.206 0.000 0.838 232 E CB 0.537 30.163 29.700 -0.122 0.000 1.066 232 E HN 0.397 nan 8.360 nan 0.000 0.401 233 F N 3.487 123.431 119.950 -0.009 0.000 2.334 233 F HA 0.356 4.883 4.527 -0.000 0.000 0.343 233 F C 0.257 176.045 175.800 -0.019 0.000 1.136 233 F CA -0.598 57.396 58.000 -0.010 0.000 1.237 233 F CB 1.033 40.031 39.000 -0.004 0.000 1.525 233 F HN 0.409 nan 8.300 nan 0.000 0.528 234 A N 3.936 126.790 122.820 0.057 0.000 2.350 234 A HA 0.528 4.848 4.320 -0.000 0.000 0.293 234 A C -1.779 175.824 177.584 0.031 0.000 1.231 234 A CA -1.235 50.816 52.037 0.023 0.000 0.883 234 A CB -0.440 18.547 19.000 -0.022 0.000 1.133 234 A HN 0.353 nan 8.150 nan 0.000 0.533 235 P HA 0.076 nan 4.420 nan 0.000 0.270 235 P C -0.616 176.681 177.300 -0.005 0.000 1.223 235 P CA -0.146 62.965 63.100 0.019 0.000 0.785 235 P CB 0.567 32.271 31.700 0.008 0.000 0.923 236 D N 0.414 120.813 120.400 -0.000 0.000 2.608 236 D HA 0.390 5.029 4.640 -0.000 0.000 0.224 236 D C -0.819 175.465 176.300 -0.027 0.000 1.123 236 D CA -0.141 53.852 54.000 -0.011 0.000 1.030 236 D CB -1.050 39.751 40.800 0.002 0.000 1.093 236 D HN 0.467 nan 8.370 nan 0.000 0.497 237 A N 2.890 125.675 122.820 -0.058 0.000 2.427 237 A HA 0.645 4.965 4.320 -0.000 0.000 0.298 237 A C -2.433 175.039 177.584 -0.187 0.000 1.036 237 A CA -1.114 50.860 52.037 -0.106 0.000 0.701 237 A CB 1.170 20.119 19.000 -0.085 0.000 1.250 237 A HN 0.369 nan 8.150 nan 0.000 0.412 238 P HA 0.548 nan 4.420 nan 0.000 0.279 238 P C -1.063 175.926 177.300 -0.519 0.000 1.276 238 P CA -0.525 62.327 63.100 -0.413 0.000 0.801 238 P CB 0.738 32.117 31.700 -0.535 0.000 1.127 239 L N 0.839 121.839 121.223 -0.371 0.000 2.272 239 L HA 0.441 4.781 4.340 -0.000 0.000 0.289 239 L C -1.094 175.662 176.870 -0.190 0.000 1.032 239 L CA -0.239 54.450 54.840 -0.251 0.000 0.810 239 L CB -0.316 41.674 42.059 -0.115 0.000 1.205 239 L HN 0.079 nan 8.230 nan 0.000 0.422 240 F N 2.008 121.912 119.950 -0.076 0.000 2.492 240 F HA 0.533 5.059 4.527 -0.000 0.000 0.327 240 F C 0.786 176.541 175.800 -0.075 0.000 1.079 240 F CA -0.942 56.995 58.000 -0.105 0.000 0.967 240 F CB 1.660 40.555 39.000 -0.176 0.000 1.169 240 F HN 0.338 nan 8.300 nan 0.000 0.472 241 T N 1.659 116.292 114.554 0.132 0.000 2.884 241 T HA 0.431 4.781 4.350 -0.000 0.000 0.298 241 T C 0.546 175.267 174.700 0.035 0.000 0.998 241 T CA -0.368 61.763 62.100 0.052 0.000 1.124 241 T CB 0.702 69.581 68.868 0.018 0.000 0.931 241 T HN 0.813 nan 8.240 nan 0.000 0.531 242 G N 3.912 112.731 108.800 0.032 0.000 2.442 242 G HA2 0.478 4.437 3.960 -0.000 0.000 0.249 242 G HA3 0.478 4.437 3.960 -0.000 0.000 0.249 242 G C -1.893 173.010 174.900 0.005 0.000 1.263 242 G CA -0.998 44.117 45.100 0.025 0.000 0.846 242 G HN 0.548 nan 8.290 nan 0.000 0.555 243 P HA 0.462 nan 4.420 nan 0.000 0.279 243 P C -0.225 177.065 177.300 -0.017 0.000 1.239 243 P CA -0.317 62.789 63.100 0.010 0.000 0.789 243 P CB 1.390 33.097 31.700 0.012 0.000 0.933 244 A N 3.079 125.906 122.820 0.012 0.000 2.388 244 A HA 0.511 4.831 4.320 -0.000 0.000 0.257 244 A C -0.524 177.019 177.584 -0.068 0.000 1.095 244 A CA -0.113 51.871 52.037 -0.089 0.000 0.791 244 A CB -0.645 18.417 19.000 0.103 0.000 1.029 244 A HN 0.555 nan 8.150 nan 0.000 0.489 245 Y N 0.000 120.144 120.300 -0.260 0.000 2.660 245 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 245 Y CA 0.000 57.976 58.100 -0.206 0.000 1.940 245 Y CB 0.000 38.383 38.460 -0.128 0.000 1.050 245 Y HN 0.000 nan 8.280 nan 0.000 0.758