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 3gzb_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXFASLVIPV SAQANSGEXP QEQQLAVKYX DALTEHDYKT LITFYNRDSI DATA SEQUENCE FFDKTANRKY TGGRFIIDFL ERAHQGVLEY DFNIEHXYNA GSLVVXIGNY DATA SEQUENCE HFKGPGEQFG KPGKIIDVAI PAVTSLKLDX LNRRVTEHVD LIDYQTXSDQ DATA SEQUENCE LAXQ 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.861 174.900 -0.065 0.000 0.946 0 G CA 0.000 45.092 45.100 -0.013 0.000 0.502 3 A N 0.904 123.827 122.820 0.171 0.000 2.350 3 A HA 0.873 5.193 4.320 -0.000 0.000 0.318 3 A C -1.024 176.615 177.584 0.093 0.000 1.132 3 A CA -0.791 51.304 52.037 0.097 0.000 0.811 3 A CB 1.860 20.889 19.000 0.049 0.000 1.313 3 A HN 0.608 nan 8.150 nan 0.000 0.454 4 S N -0.302 115.429 115.700 0.052 0.000 2.454 4 S HA 0.604 5.074 4.470 -0.000 0.000 0.306 4 S C -1.311 173.300 174.600 0.019 0.000 1.100 4 S CA -0.398 57.820 58.200 0.030 0.000 1.087 4 S CB 0.607 63.814 63.200 0.012 0.000 1.019 4 S HN 0.763 nan 8.310 nan 0.000 0.480 5 L N 6.199 127.431 121.223 0.015 0.000 2.313 5 L HA 0.634 4.974 4.340 -0.000 0.000 0.283 5 L C -0.928 175.941 176.870 -0.001 0.000 1.013 5 L CA -0.430 54.415 54.840 0.008 0.000 0.816 5 L CB 1.645 43.709 42.059 0.010 0.000 1.236 5 L HN 0.439 nan 8.230 nan 0.000 0.419 6 V N 6.780 126.692 119.914 -0.003 0.000 2.432 6 V HA 0.383 4.503 4.120 -0.000 0.000 0.271 6 V C 0.123 176.210 176.094 -0.011 0.000 1.046 6 V CA -0.189 62.105 62.300 -0.010 0.000 0.945 6 V CB 1.071 32.891 31.823 -0.006 0.000 0.992 6 V HN 0.668 nan 8.190 nan 0.000 0.471 7 I N 7.364 127.923 120.570 -0.018 0.000 2.533 7 I HA 0.561 4.731 4.170 -0.000 0.000 0.290 7 I C -2.179 173.922 176.117 -0.028 0.000 1.056 7 I CA -2.342 58.947 61.300 -0.019 0.000 1.057 7 I CB 2.924 40.915 38.000 -0.016 0.000 1.240 7 I HN 0.496 nan 8.210 nan 0.000 0.423 8 P HA 0.062 nan 4.420 nan 0.000 0.268 8 P C 0.767 178.046 177.300 -0.035 0.000 1.204 8 P CA -0.221 62.859 63.100 -0.034 0.000 0.768 8 P CB 1.192 32.875 31.700 -0.029 0.000 0.842 9 V N 2.238 122.125 119.914 -0.045 0.000 2.490 9 V HA -0.239 3.881 4.120 -0.000 0.000 0.250 9 V C 2.581 178.658 176.094 -0.029 0.000 1.061 9 V CA 2.391 64.665 62.300 -0.043 0.000 1.064 9 V CB -1.449 30.339 31.823 -0.058 0.000 0.670 9 V HN 0.749 nan 8.190 nan 0.000 0.461 10 S N 1.499 117.183 115.700 -0.027 0.000 2.400 10 S HA -0.195 4.275 4.470 -0.000 0.000 0.232 10 S C 1.989 176.581 174.600 -0.014 0.000 1.025 10 S CA 1.397 59.587 58.200 -0.018 0.000 0.993 10 S CB -0.542 62.646 63.200 -0.019 0.000 0.808 10 S HN 0.616 nan 8.310 nan 0.000 0.478 11 A N 1.025 123.835 122.820 -0.016 0.000 2.119 11 A HA 0.092 4.412 4.320 -0.000 0.000 0.216 11 A C 2.173 179.752 177.584 -0.010 0.000 1.152 11 A CA 0.803 52.834 52.037 -0.012 0.000 0.708 11 A CB -0.398 18.595 19.000 -0.012 0.000 0.805 11 A HN 0.690 nan 8.150 nan 0.000 0.460 12 Q N -0.948 118.845 119.800 -0.012 0.000 2.402 12 Q HA 0.224 4.564 4.340 -0.000 0.000 0.206 12 Q C 2.110 178.105 176.000 -0.008 0.000 0.919 12 Q CA 0.555 56.352 55.803 -0.010 0.000 0.923 12 Q CB -0.094 28.635 28.738 -0.015 0.000 1.048 12 Q HN 0.615 nan 8.270 nan 0.000 0.515 13 A N 1.668 124.484 122.820 -0.008 0.000 2.019 13 A HA -0.116 4.204 4.320 -0.000 0.000 0.219 13 A C 1.420 179.004 177.584 -0.000 0.000 1.164 13 A CA 1.025 53.060 52.037 -0.004 0.000 0.644 13 A CB -0.051 18.948 19.000 -0.001 0.000 0.805 13 A HN 0.236 nan 8.150 nan 0.000 0.449 14 N N -0.087 118.613 118.700 -0.000 0.000 2.321 14 N HA 0.017 4.757 4.740 -0.000 0.000 0.242 14 N C 1.213 176.724 175.510 0.001 0.000 1.141 14 N CA 0.762 53.812 53.050 0.001 0.000 0.864 14 N CB 0.464 38.952 38.487 0.002 0.000 1.100 14 N HN 0.590 nan 8.380 nan 0.000 0.510 15 S N -0.315 115.386 115.700 0.001 0.000 2.442 15 S HA -0.025 4.445 4.470 -0.000 0.000 0.236 15 S C 1.639 176.241 174.600 0.002 0.000 1.007 15 S CA 1.254 59.455 58.200 0.001 0.000 0.965 15 S CB -0.104 63.096 63.200 0.001 0.000 0.773 15 S HN 0.418 nan 8.310 nan 0.000 0.504 16 G N 0.204 109.006 108.800 0.003 0.000 2.176 16 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.232 16 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.232 16 G C -0.127 174.776 174.900 0.005 0.000 0.986 16 G CA 0.198 45.300 45.100 0.004 0.000 0.643 16 G HN 0.609 nan 8.290 nan 0.000 0.522 20 Q N 0.403 120.208 119.800 0.009 0.000 2.181 20 Q HA -0.172 4.168 4.340 -0.000 0.000 0.205 20 Q C 0.998 177.007 176.000 0.016 0.000 0.980 20 Q CA 1.752 57.563 55.803 0.013 0.000 0.862 20 Q CB 0.071 28.817 28.738 0.014 0.000 0.905 20 Q HN 0.579 nan 8.270 nan 0.000 0.429 21 E N 0.772 120.978 120.200 0.010 0.000 2.077 21 E HA -0.167 4.183 4.350 -0.000 0.000 0.193 21 E C 2.081 178.679 176.600 -0.003 0.000 0.989 21 E CA 1.037 57.440 56.400 0.006 0.000 0.800 21 E CB -0.127 29.572 29.700 -0.001 0.000 0.746 21 E HN 0.409 nan 8.360 nan 0.000 0.452 22 Q N 0.348 120.143 119.800 -0.010 0.000 2.124 22 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 22 Q C 2.250 178.248 176.000 -0.005 0.000 0.977 22 Q CA 1.246 57.037 55.803 -0.019 0.000 0.850 22 Q CB -0.119 28.604 28.738 -0.027 0.000 0.901 22 Q HN 0.404 nan 8.270 nan 0.000 0.429 23 Q N 0.161 119.966 119.800 0.008 0.000 2.124 23 Q HA -0.168 4.172 4.340 -0.000 0.000 0.202 23 Q C 2.112 178.137 176.000 0.041 0.000 0.977 23 Q CA 0.910 56.725 55.803 0.019 0.000 0.850 23 Q CB -0.102 28.648 28.738 0.020 0.000 0.901 23 Q HN 0.248 nan 8.270 nan 0.000 0.429 24 L N 0.558 121.814 121.223 0.055 0.000 2.093 24 L HA -0.069 4.271 4.340 -0.000 0.000 0.208 24 L C 2.167 179.086 176.870 0.082 0.000 1.085 24 L CA 1.767 56.674 54.840 0.112 0.000 0.755 24 L CB -0.697 41.440 42.059 0.130 0.000 0.904 24 L HN 0.105 nan 8.230 nan 0.000 0.435 25 A N -1.128 121.703 122.820 0.018 0.000 1.908 25 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 25 A C 2.262 179.856 177.584 0.018 0.000 1.181 25 A CA 2.033 54.061 52.037 -0.015 0.000 0.627 25 A CB -1.103 17.876 19.000 -0.035 0.000 0.818 25 A HN 0.291 nan 8.150 nan 0.000 0.445 26 V N 0.148 120.070 119.914 0.014 0.000 2.287 26 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 26 V C 2.456 178.550 176.094 -0.000 0.000 1.053 26 V CA 2.462 64.765 62.300 0.006 0.000 1.027 26 V CB -0.716 31.106 31.823 -0.003 0.000 0.646 26 V HN 0.568 nan 8.190 nan 0.000 0.447 27 K N -1.113 119.307 120.400 0.034 0.000 2.057 27 K HA -0.133 4.187 4.320 -0.000 0.000 0.207 27 K C 1.238 177.808 176.600 -0.051 0.000 1.049 27 K CA 0.993 57.312 56.287 0.054 0.000 0.931 27 K CB -0.253 32.355 32.500 0.180 0.000 0.714 27 K HN 0.521 nan 8.250 nan 0.000 0.440 31 A N 1.303 123.962 122.820 -0.269 0.000 1.883 31 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 31 A C 2.177 179.502 177.584 -0.431 0.000 1.186 31 A CA 1.746 53.604 52.037 -0.298 0.000 0.624 31 A CB -0.606 18.257 19.000 -0.228 0.000 0.822 31 A HN 0.225 nan 8.150 nan 0.000 0.444 32 L N 0.410 121.313 121.223 -0.533 0.000 1.994 32 L HA -0.148 4.192 4.340 -0.000 0.000 0.208 32 L C 2.745 179.240 176.870 -0.626 0.000 1.071 32 L CA 3.057 57.574 54.840 -0.538 0.000 0.745 32 L CB -0.911 40.837 42.059 -0.520 0.000 0.892 32 L HN 0.563 nan 8.230 nan 0.000 0.431 33 T N -2.779 111.357 114.554 -0.697 0.000 3.035 33 T HA -0.133 4.217 4.350 -0.000 0.000 0.268 33 T C 1.351 175.517 174.700 -0.891 0.000 1.109 33 T CA 0.941 62.354 62.100 -1.144 0.000 1.119 33 T CB -0.563 67.691 68.868 -1.023 0.000 0.900 33 T HN 0.712 nan 8.240 nan 0.000 0.503 34 E N 0.292 120.145 120.200 -0.577 0.000 2.444 34 E HA 0.106 4.456 4.350 -0.000 0.000 0.191 34 E C -0.250 176.163 176.600 -0.310 0.000 1.041 34 E CA -0.541 55.643 56.400 -0.360 0.000 0.883 34 E CB -0.787 28.786 29.700 -0.212 0.000 1.024 34 E HN 0.705 nan 8.360 nan 0.000 0.470 35 H N -0.160 118.672 119.070 -0.398 0.000 2.791 35 H HA -0.166 4.390 4.556 -0.000 0.000 0.302 35 H C -0.707 174.100 175.328 -0.867 0.000 1.198 35 H CA 0.911 56.526 56.048 -0.723 0.000 1.145 35 H CB -1.626 27.910 29.762 -0.377 0.000 1.385 35 H HN 0.280 nan 8.280 nan 0.000 0.409 36 D N 0.152 120.238 120.400 -0.523 0.000 2.558 36 D HA 0.050 4.690 4.640 -0.000 0.000 0.221 36 D C 0.582 176.715 176.300 -0.277 0.000 1.143 36 D CA -0.260 53.549 54.000 -0.318 0.000 1.010 36 D CB -0.235 40.454 40.800 -0.185 0.000 1.068 36 D HN 0.366 nan 8.370 nan 0.000 0.511 37 Y N 1.502 121.798 120.300 -0.007 0.000 2.352 37 Y HA -0.063 4.487 4.550 -0.000 0.000 0.292 37 Y C 2.420 178.328 175.900 0.014 0.000 1.136 37 Y CA 0.683 58.782 58.100 -0.001 0.000 1.227 37 Y CB -0.229 38.239 38.460 0.013 0.000 0.991 37 Y HN 0.271 nan 8.280 nan 0.000 0.545 38 K N -0.076 120.401 120.400 0.128 0.000 2.063 38 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 38 K C 1.783 178.418 176.600 0.058 0.000 1.048 38 K CA 1.980 58.317 56.287 0.083 0.000 0.928 38 K CB -0.187 32.345 32.500 0.052 0.000 0.713 38 K HN 0.240 nan 8.250 nan 0.000 0.442 39 T N 1.543 116.122 114.554 0.041 0.000 2.812 39 T HA -0.099 4.251 4.350 -0.000 0.000 0.264 39 T C 1.689 176.471 174.700 0.136 0.000 1.042 39 T CA 0.882 63.021 62.100 0.065 0.000 1.140 39 T CB -0.144 68.761 68.868 0.062 0.000 0.870 39 T HN 0.110 nan 8.240 nan 0.000 0.445 40 L N 1.103 122.372 121.223 0.077 0.000 2.042 40 L HA 0.072 4.411 4.340 -0.000 0.000 0.210 40 L C 2.119 178.982 176.870 -0.011 0.000 1.076 40 L CA 1.394 56.252 54.840 0.030 0.000 0.749 40 L CB -0.472 41.546 42.059 -0.067 0.000 0.893 40 L HN 0.263 nan 8.230 nan 0.000 0.432 41 I N -0.948 119.667 120.570 0.075 0.000 2.614 41 I HA -0.272 3.898 4.170 -0.000 0.000 0.258 41 I C 2.180 178.332 176.117 0.058 0.000 1.189 41 I CA 1.364 62.730 61.300 0.110 0.000 1.462 41 I CB -0.164 37.939 38.000 0.171 0.000 1.092 41 I HN 0.559 nan 8.210 nan 0.000 0.442 42 T N -1.950 112.611 114.554 0.012 0.000 2.929 42 T HA -0.181 4.169 4.350 -0.000 0.000 0.271 42 T C 1.311 175.909 174.700 -0.169 0.000 1.085 42 T CA 1.112 63.156 62.100 -0.094 0.000 1.125 42 T CB -0.672 68.081 68.868 -0.192 0.000 0.874 42 T HN 0.336 nan 8.240 nan 0.000 0.494 43 F N 0.276 120.150 119.950 -0.125 0.000 2.765 43 F HA 0.386 4.913 4.527 -0.000 0.000 0.302 43 F C 0.049 175.831 175.800 -0.030 0.000 1.111 43 F CA -0.763 57.173 58.000 -0.107 0.000 1.359 43 F CB 0.133 39.075 39.000 -0.095 0.000 1.097 43 F HN 0.128 nan 8.300 nan 0.000 0.577 44 Y N 0.298 120.752 120.300 0.257 0.000 2.509 44 Y HA 0.378 4.928 4.550 0.000 0.000 0.341 44 Y C 0.191 176.152 175.900 0.103 0.000 1.038 44 Y CA -2.400 55.812 58.100 0.187 0.000 1.089 44 Y CB 0.804 39.380 38.460 0.193 0.000 1.241 44 Y HN -0.089 nan 8.280 nan 0.000 0.468 45 N N 0.363 119.215 118.700 0.254 0.000 3.091 45 N HA 0.285 5.025 4.740 -0.000 0.000 0.329 45 N C 0.505 176.054 175.510 0.065 0.000 1.430 45 N CA -0.989 52.137 53.050 0.126 0.000 0.755 45 N CB 0.540 39.075 38.487 0.081 0.000 1.626 45 N HN 0.566 nan 8.380 nan 0.000 0.614 46 R N -1.316 119.189 120.500 0.008 0.000 2.241 46 R HA 0.035 4.375 4.340 -0.000 0.000 0.224 46 R C -0.556 175.712 176.300 -0.053 0.000 1.101 46 R CA 1.316 57.383 56.100 -0.056 0.000 0.995 46 R CB -0.375 29.884 30.300 -0.068 0.000 0.870 46 R HN 0.433 nan 8.270 nan 0.000 0.463 47 D N 0.595 120.991 120.400 -0.007 0.000 2.379 47 D HA 0.098 4.738 4.640 -0.000 0.000 0.208 47 D C -0.161 176.152 176.300 0.021 0.000 1.065 47 D CA 0.167 54.166 54.000 -0.000 0.000 0.848 47 D CB 0.524 41.332 40.800 0.013 0.000 0.949 47 D HN 0.084 nan 8.370 nan 0.000 0.509 48 S N 0.647 116.373 115.700 0.043 0.000 2.568 48 S HA 0.214 4.684 4.470 -0.000 0.000 0.282 48 S C 0.555 175.169 174.600 0.023 0.000 1.338 48 S CA 0.008 58.250 58.200 0.069 0.000 1.045 48 S CB 1.012 64.292 63.200 0.133 0.000 0.873 48 S HN 0.090 nan 8.310 nan 0.000 0.516 49 I N 2.618 123.230 120.570 0.070 0.000 2.433 49 I HA 0.407 4.577 4.170 -0.000 0.000 0.292 49 I C -0.925 175.297 176.117 0.175 0.000 1.001 49 I CA -0.548 60.801 61.300 0.083 0.000 1.119 49 I CB 1.461 39.498 38.000 0.061 0.000 1.289 49 I HN 0.546 nan 8.210 nan 0.000 0.438 50 F N 7.995 127.987 119.950 0.070 0.000 2.427 50 F HA 0.530 5.057 4.527 -0.000 0.000 0.348 50 F C -1.567 174.357 175.800 0.206 0.000 1.125 50 F CA -0.725 57.340 58.000 0.109 0.000 0.989 50 F CB 0.979 39.993 39.000 0.024 0.000 1.165 50 F HN 0.236 nan 8.300 nan 0.000 0.442 51 F N 7.184 126.690 119.950 -0.740 0.000 2.434 51 F HA 0.282 4.809 4.527 -0.000 0.000 0.355 51 F C -0.623 174.767 175.800 -0.683 0.000 1.115 51 F CA -1.499 56.193 58.000 -0.514 0.000 1.010 51 F CB 0.503 39.375 39.000 -0.214 0.000 1.234 51 F HN 0.449 nan 8.300 nan 0.000 0.439 52 D N 5.560 125.793 120.400 -0.278 0.000 2.402 52 D HA 0.060 4.700 4.640 -0.000 0.000 0.235 52 D C 1.017 177.269 176.300 -0.080 0.000 1.226 52 D CA 0.182 54.112 54.000 -0.116 0.000 0.918 52 D CB 0.926 41.844 40.800 0.196 0.000 1.043 52 D HN 0.694 nan 8.370 nan 0.000 0.506 53 K N 1.589 121.738 120.400 -0.420 0.000 2.097 53 K HA -0.112 4.208 4.320 -0.000 0.000 0.205 53 K C 1.593 178.097 176.600 -0.160 0.000 1.050 53 K CA 1.379 57.294 56.287 -0.619 0.000 0.938 53 K CB 0.242 32.300 32.500 -0.738 0.000 0.718 53 K HN 0.420 nan 8.250 nan 0.000 0.442 54 T N -1.975 112.565 114.554 -0.023 0.000 3.055 54 T HA 0.079 4.429 4.350 -0.000 0.000 0.265 54 T C 1.640 176.455 174.700 0.191 0.000 1.111 54 T CA 0.707 62.871 62.100 0.106 0.000 1.118 54 T CB 0.195 69.168 68.868 0.175 0.000 0.909 54 T HN 0.186 nan 8.240 nan 0.000 0.501 55 A N 1.256 124.191 122.820 0.192 0.000 2.303 55 A HA 0.391 4.711 4.320 -0.000 0.000 0.217 55 A C 0.973 178.611 177.584 0.091 0.000 1.205 55 A CA 0.117 52.220 52.037 0.110 0.000 0.875 55 A CB -0.496 18.581 19.000 0.129 0.000 0.910 55 A HN 0.444 nan 8.150 nan 0.000 0.501 56 N N 0.029 118.808 118.700 0.132 0.000 2.714 56 N HA -0.157 4.583 4.740 -0.000 0.000 0.253 56 N C -0.786 174.814 175.510 0.151 0.000 1.024 56 N CA 0.747 53.914 53.050 0.194 0.000 0.726 56 N CB -1.141 37.412 38.487 0.111 0.000 0.908 56 N HN 0.610 nan 8.380 nan 0.000 0.542 57 R N 0.891 121.511 120.500 0.200 0.000 2.473 57 R HA 0.257 4.597 4.340 -0.000 0.000 0.303 57 R C -0.534 175.763 176.300 -0.004 0.000 1.002 57 R CA -0.747 55.362 56.100 0.014 0.000 0.884 57 R CB 1.576 31.896 30.300 0.033 0.000 1.173 57 R HN 0.153 nan 8.270 nan 0.000 0.464 58 K N 3.597 123.789 120.400 -0.346 0.000 2.367 58 K HA 0.282 4.602 4.320 -0.000 0.000 0.263 58 K C -1.281 175.079 176.600 -0.400 0.000 1.000 58 K CA -0.494 55.501 56.287 -0.487 0.000 0.891 58 K CB 0.768 32.642 32.500 -1.044 0.000 1.117 58 K HN 0.398 nan 8.250 nan 0.000 0.443 59 Y N 1.573 121.799 120.300 -0.124 0.000 2.330 59 Y HA 0.254 4.804 4.550 -0.000 0.000 0.336 59 Y C 0.203 176.100 175.900 -0.005 0.000 1.036 59 Y CA -0.339 57.737 58.100 -0.039 0.000 1.125 59 Y CB 2.191 40.640 38.460 -0.018 0.000 1.194 59 Y HN 0.395 nan 8.280 nan 0.000 0.469 60 T N 2.628 117.272 114.554 0.149 0.000 2.792 60 T HA 0.670 5.020 4.350 -0.000 0.000 0.280 60 T C -0.304 174.402 174.700 0.010 0.000 0.990 60 T CA -0.559 61.576 62.100 0.059 0.000 0.960 60 T CB 1.077 69.944 68.868 -0.002 0.000 0.939 60 T HN 1.036 nan 8.240 nan 0.000 0.439 61 G N 1.493 110.251 108.800 -0.069 0.000 3.233 61 G HA2 0.170 4.130 3.960 -0.000 0.000 0.686 61 G HA3 0.170 4.130 3.960 -0.000 0.000 0.686 61 G C 0.751 175.570 174.900 -0.134 0.000 1.153 61 G CA -0.291 44.695 45.100 -0.190 0.000 0.853 61 G HN 0.959 nan 8.290 nan 0.000 0.582 62 G N 1.095 109.851 108.800 -0.074 0.000 2.469 62 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.220 62 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.220 62 G C 1.725 176.675 174.900 0.083 0.000 1.136 62 G CA 1.555 46.668 45.100 0.022 0.000 0.759 62 G HN 0.850 nan 8.290 nan 0.000 0.562 63 R N -0.750 119.770 120.500 0.033 0.000 2.092 63 R HA 0.001 4.341 4.340 -0.000 0.000 0.231 63 R C 2.328 178.784 176.300 0.259 0.000 1.119 63 R CA 1.092 57.256 56.100 0.108 0.000 0.970 63 R CB -0.415 29.927 30.300 0.071 0.000 0.864 63 R HN 0.321 nan 8.270 nan 0.000 0.440 64 F N 0.953 120.937 119.950 0.058 0.000 2.206 64 F HA -0.029 4.498 4.527 0.000 0.000 0.298 64 F C 2.195 178.043 175.800 0.080 0.000 1.090 64 F CA 0.331 58.389 58.000 0.097 0.000 1.323 64 F CB -0.711 38.373 39.000 0.139 0.000 1.028 64 F HN -0.069 nan 8.300 nan 0.000 0.492 65 I N -0.408 120.283 120.570 0.201 0.000 2.179 65 I HA -0.295 3.875 4.170 -0.000 0.000 0.242 65 I C 2.430 178.570 176.117 0.038 0.000 1.088 65 I CA 0.892 62.219 61.300 0.045 0.000 1.357 65 I CB -0.406 37.476 38.000 -0.196 0.000 1.051 65 I HN -0.026 nan 8.210 nan 0.000 0.409 66 I N 0.755 121.371 120.570 0.076 0.000 2.226 66 I HA -0.313 3.857 4.170 -0.000 0.000 0.245 66 I C 2.242 178.271 176.117 -0.147 0.000 1.100 66 I CA 1.919 63.222 61.300 0.004 0.000 1.374 66 I CB -1.190 36.858 38.000 0.080 0.000 1.057 66 I HN 0.319 nan 8.210 nan 0.000 0.413 67 D N 0.698 121.076 120.400 -0.036 0.000 2.117 67 D HA -0.267 4.373 4.640 -0.000 0.000 0.197 67 D C 2.189 178.431 176.300 -0.097 0.000 0.987 67 D CA 1.111 55.072 54.000 -0.065 0.000 0.829 67 D CB -0.164 40.653 40.800 0.028 0.000 0.961 67 D HN 0.264 nan 8.370 nan 0.000 0.460 68 F N 0.859 120.677 119.950 -0.219 0.000 2.095 68 F HA -0.130 4.397 4.527 -0.000 0.000 0.298 68 F C 1.711 177.345 175.800 -0.277 0.000 1.104 68 F CA 1.324 59.131 58.000 -0.320 0.000 1.232 68 F CB -0.542 37.990 39.000 -0.780 0.000 0.987 68 F HN 0.003 nan 8.300 nan 0.000 0.475 69 L N 0.257 120.958 121.223 -0.870 0.000 2.017 69 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 69 L C 2.665 179.294 176.870 -0.403 0.000 1.073 69 L CA 1.992 56.363 54.840 -0.782 0.000 0.745 69 L CB -0.920 40.883 42.059 -0.426 0.000 0.894 69 L HN 0.284 nan 8.230 nan 0.000 0.432 70 E N 0.305 120.219 120.200 -0.476 0.000 2.051 70 E HA -0.228 4.122 4.350 -0.000 0.000 0.192 70 E C 2.380 178.864 176.600 -0.194 0.000 0.991 70 E CA 1.136 57.277 56.400 -0.432 0.000 0.799 70 E CB 0.121 29.461 29.700 -0.600 0.000 0.748 70 E HN 0.340 nan 8.360 nan 0.000 0.449 71 R N -0.019 120.362 120.500 -0.197 0.000 2.073 71 R HA -0.097 4.242 4.340 -0.000 0.000 0.234 71 R C 2.436 178.657 176.300 -0.131 0.000 1.134 71 R CA 1.146 57.169 56.100 -0.129 0.000 0.952 71 R CB -0.352 29.895 30.300 -0.089 0.000 0.850 71 R HN 0.155 nan 8.270 nan 0.000 0.433 72 A N 0.566 123.271 122.820 -0.190 0.000 1.972 72 A HA -0.158 4.162 4.320 -0.000 0.000 0.219 72 A C 1.376 178.830 177.584 -0.216 0.000 1.169 72 A CA 1.238 53.151 52.037 -0.206 0.000 0.635 72 A CB -0.469 18.340 19.000 -0.317 0.000 0.810 72 A HN 0.388 nan 8.150 nan 0.000 0.446 73 H N -1.116 117.843 119.070 -0.185 0.000 2.520 73 H HA 0.132 4.688 4.556 -0.000 0.000 0.284 73 H C 0.388 175.630 175.328 -0.142 0.000 1.037 73 H CA -0.160 55.819 56.048 -0.116 0.000 1.168 73 H CB 0.052 29.838 29.762 0.041 0.000 1.497 73 H HN 0.667 nan 8.280 nan 0.000 0.547 74 Q N 0.659 120.425 119.800 -0.058 0.000 2.262 74 Q HA -0.006 4.334 4.340 -0.000 0.000 0.298 74 Q C 0.946 176.905 176.000 -0.068 0.000 1.083 74 Q CA 0.965 56.730 55.803 -0.063 0.000 0.962 74 Q CB 0.143 28.842 28.738 -0.065 0.000 1.104 74 Q HN 0.678 nan 8.270 nan 0.000 0.376 75 G N 2.476 111.244 108.800 -0.053 0.000 2.205 75 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.261 75 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.261 75 G C -0.023 174.876 174.900 -0.003 0.000 0.980 75 G CA 0.077 45.161 45.100 -0.027 0.000 0.632 75 G HN 0.604 nan 8.290 nan 0.000 0.533 76 V N 2.438 122.340 119.914 -0.020 0.000 2.530 76 V HA 0.504 4.624 4.120 -0.000 0.000 0.282 76 V C 1.326 177.498 176.094 0.130 0.000 1.048 76 V CA -0.442 61.917 62.300 0.099 0.000 0.997 76 V CB 1.364 33.265 31.823 0.131 0.000 0.987 76 V HN 0.354 nan 8.190 nan 0.000 0.477 77 L N 2.779 124.141 121.223 0.232 0.000 2.475 77 L HA 0.337 4.677 4.340 -0.000 0.000 0.253 77 L C 0.936 178.061 176.870 0.426 0.000 1.198 77 L CA -0.326 54.654 54.840 0.234 0.000 0.814 77 L CB 0.368 42.516 42.059 0.149 0.000 1.134 77 L HN 0.694 nan 8.230 nan 0.000 0.478 78 E N 0.564 120.946 120.200 0.303 0.000 2.502 78 E HA -0.064 4.286 4.350 -0.000 0.000 0.261 78 E C -1.453 175.250 176.600 0.172 0.000 0.974 78 E CA 0.107 56.629 56.400 0.203 0.000 0.936 78 E CB 0.449 30.169 29.700 0.033 0.000 0.926 78 E HN 0.358 nan 8.360 nan 0.000 0.459 79 Y N 1.471 121.700 120.300 -0.119 0.000 2.621 79 Y HA 0.610 5.160 4.550 0.000 0.000 0.334 79 Y C -0.819 174.960 175.900 -0.202 0.000 1.074 79 Y CA -1.560 56.369 58.100 -0.285 0.000 1.149 79 Y CB 1.111 39.110 38.460 -0.768 0.000 1.302 79 Y HN 0.227 nan 8.280 nan 0.000 0.501 80 D N 0.929 121.288 120.400 -0.069 0.000 2.342 80 D HA 0.257 4.897 4.640 -0.000 0.000 0.243 80 D C -1.789 174.600 176.300 0.148 0.000 1.019 80 D CA -0.268 53.721 54.000 -0.019 0.000 0.864 80 D CB 2.308 43.136 40.800 0.047 0.000 1.315 80 D HN 0.484 nan 8.370 nan 0.000 0.468 81 F N 2.269 122.148 119.950 -0.119 0.000 2.332 81 F HA 0.306 4.833 4.527 -0.000 0.000 0.368 81 F C -0.473 175.221 175.800 -0.176 0.000 1.110 81 F CA -1.106 56.752 58.000 -0.236 0.000 1.087 81 F CB 0.309 39.123 39.000 -0.310 0.000 1.235 81 F HN -0.005 nan 8.300 nan 0.000 0.470 82 N N 7.944 126.553 118.700 -0.152 0.000 2.500 82 N HA 0.243 4.983 4.740 -0.000 0.000 0.236 82 N C -0.259 175.008 175.510 -0.404 0.000 1.022 82 N CA -0.198 52.725 53.050 -0.210 0.000 0.935 82 N CB 1.186 39.628 38.487 -0.076 0.000 1.147 82 N HN 0.652 nan 8.380 nan 0.000 0.512 83 I N -1.149 119.129 120.570 -0.487 0.000 2.428 83 I HA 0.331 4.501 4.170 -0.000 0.000 0.289 83 I C 0.860 176.833 176.117 -0.241 0.000 1.019 83 I CA -0.436 60.553 61.300 -0.519 0.000 1.351 83 I CB 1.356 39.017 38.000 -0.564 0.000 1.412 83 I HN 0.100 nan 8.210 nan 0.000 0.513 84 E N 2.860 122.961 120.200 -0.164 0.000 2.216 84 E HA 0.048 4.398 4.350 -0.000 0.000 0.192 84 E C -0.061 176.582 176.600 0.071 0.000 0.973 84 E CA 0.901 57.274 56.400 -0.046 0.000 0.851 84 E CB 0.073 29.759 29.700 -0.023 0.000 0.804 84 E HN 0.814 nan 8.360 nan 0.000 0.477 88 N N 1.070 119.831 118.700 0.102 0.000 2.396 88 N HA 0.728 5.468 4.740 -0.000 0.000 0.275 88 N C -1.975 173.586 175.510 0.085 0.000 1.218 88 N CA -0.438 52.630 53.050 0.028 0.000 0.812 88 N CB 2.451 40.932 38.487 -0.010 0.000 1.592 88 N HN 1.304 nan 8.380 nan 0.000 0.480 89 A N 0.854 123.707 122.820 0.056 0.000 2.431 89 A HA 0.719 5.039 4.320 -0.000 0.000 0.318 89 A C 1.060 178.661 177.584 0.029 0.000 1.330 89 A CA 0.177 52.247 52.037 0.054 0.000 0.804 89 A CB -0.309 18.731 19.000 0.066 0.000 1.135 89 A HN 1.498 nan 8.150 nan 0.000 0.483 90 G N 2.121 110.936 108.800 0.024 0.000 2.611 90 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.301 90 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.301 90 G C 1.306 176.211 174.900 0.008 0.000 1.233 90 G CA 1.198 46.308 45.100 0.016 0.000 0.993 90 G HN 2.058 nan 8.290 nan 0.000 0.553 91 S N -0.387 115.317 115.700 0.006 0.000 2.701 91 S HA 0.450 4.920 4.470 -0.000 0.000 0.220 91 S C 0.615 175.208 174.600 -0.011 0.000 0.954 91 S CA 1.014 59.214 58.200 0.000 0.000 0.936 91 S CB 0.299 63.503 63.200 0.006 0.000 0.777 91 S HN 1.333 nan 8.310 nan 0.000 0.518 92 L N 2.342 123.557 121.223 -0.013 0.000 2.265 92 L HA 0.583 4.923 4.340 -0.000 0.000 0.289 92 L C -0.889 175.944 176.870 -0.061 0.000 1.033 92 L CA -0.511 54.310 54.840 -0.031 0.000 0.814 92 L CB 1.371 43.422 42.059 -0.014 0.000 1.203 92 L HN 0.073 nan 8.230 nan 0.000 0.423 93 V N 6.162 126.020 119.914 -0.093 0.000 2.435 93 V HA 0.614 4.734 4.120 -0.000 0.000 0.290 93 V C 0.111 176.080 176.094 -0.208 0.000 1.030 93 V CA -0.487 61.729 62.300 -0.140 0.000 0.881 93 V CB 1.640 33.398 31.823 -0.108 0.000 0.983 93 V HN 0.618 nan 8.190 nan 0.000 0.445 97 G N 4.657 113.449 108.800 -0.012 0.000 2.435 97 G HA2 0.401 4.361 3.960 -0.000 0.000 0.296 97 G HA3 0.401 4.361 3.960 -0.000 0.000 0.296 97 G C -2.167 172.764 174.900 0.052 0.000 1.240 97 G CA -0.614 44.398 45.100 -0.146 0.000 0.872 97 G HN 0.454 nan 8.290 nan 0.000 0.480 98 N N -0.308 118.407 118.700 0.024 0.000 2.295 98 N HA 0.421 5.161 4.740 -0.000 0.000 0.293 98 N C -1.761 173.871 175.510 0.203 0.000 1.040 98 N CA -0.319 52.813 53.050 0.137 0.000 0.840 98 N CB 2.424 40.964 38.487 0.088 0.000 1.468 98 N HN 0.355 nan 8.380 nan 0.000 0.478 99 Y N 0.876 121.401 120.300 0.375 0.000 2.350 99 Y HA 0.142 4.692 4.550 -0.000 0.000 0.340 99 Y C 0.724 176.822 175.900 0.330 0.000 1.006 99 Y CA -0.277 58.032 58.100 0.348 0.000 1.166 99 Y CB 0.471 39.132 38.460 0.334 0.000 1.168 99 Y HN 0.397 nan 8.280 nan 0.000 0.502 100 H N 4.946 124.155 119.070 0.230 0.000 2.541 100 H HA 0.379 4.935 4.556 -0.000 0.000 0.316 100 H C -1.571 173.796 175.328 0.066 0.000 1.043 100 H CA -0.764 55.383 56.048 0.165 0.000 1.232 100 H CB 0.478 30.300 29.762 0.101 0.000 1.406 100 H HN 0.532 nan 8.280 nan 0.000 0.469 101 F N 4.144 124.179 119.950 0.142 0.000 2.458 101 F HA 0.341 4.868 4.527 0.000 0.000 0.336 101 F C -0.020 175.666 175.800 -0.190 0.000 1.114 101 F CA -0.744 57.243 58.000 -0.021 0.000 0.987 101 F CB 1.793 40.782 39.000 -0.019 0.000 1.130 101 F HN 0.400 nan 8.300 nan 0.000 0.458 102 K N 2.486 122.863 120.400 -0.038 0.000 2.507 102 K HA 0.775 5.095 4.320 -0.000 0.000 0.251 102 K C -0.458 176.152 176.600 0.016 0.000 0.943 102 K CA -0.399 55.857 56.287 -0.053 0.000 0.794 102 K CB 1.822 34.253 32.500 -0.115 0.000 1.188 102 K HN 0.895 nan 8.250 nan 0.000 0.428 103 G N 2.993 111.798 108.800 0.009 0.000 2.352 103 G HA2 0.076 4.036 3.960 -0.000 0.000 0.283 103 G HA3 0.076 4.036 3.960 -0.000 0.000 0.283 103 G C -3.142 171.779 174.900 0.035 0.000 1.308 103 G CA -1.051 44.073 45.100 0.040 0.000 0.892 103 G HN 0.375 nan 8.290 nan 0.000 0.504 104 P HA 0.233 nan 4.420 nan 0.000 0.264 104 P C 0.865 178.220 177.300 0.092 0.000 1.183 104 P CA 1.082 64.215 63.100 0.054 0.000 0.763 104 P CB 0.755 32.485 31.700 0.050 0.000 0.807 105 G N 2.315 111.162 108.800 0.078 0.000 3.189 105 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.225 105 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.225 105 G C 1.097 176.090 174.900 0.155 0.000 1.159 105 G CA -0.026 45.157 45.100 0.138 0.000 0.763 105 G HN 0.349 nan 8.290 nan 0.000 0.549 106 E N 0.740 120.989 120.200 0.082 0.000 2.086 106 E HA -0.168 4.182 4.350 -0.000 0.000 0.200 106 E C 2.424 179.010 176.600 -0.023 0.000 1.012 106 E CA 1.172 57.585 56.400 0.023 0.000 0.812 106 E CB 0.010 29.708 29.700 -0.005 0.000 0.743 106 E HN 0.265 nan 8.360 nan 0.000 0.453 107 Q N -0.991 118.759 119.800 -0.083 0.000 2.436 107 Q HA -0.031 4.309 4.340 -0.000 0.000 0.209 107 Q C 0.857 176.576 176.000 -0.468 0.000 0.965 107 Q CA 0.662 56.280 55.803 -0.309 0.000 0.910 107 Q CB 0.108 28.561 28.738 -0.475 0.000 0.980 107 Q HN 0.362 nan 8.270 nan 0.000 0.491 108 F N -0.447 119.419 119.950 -0.141 0.000 2.639 108 F HA 0.303 4.830 4.527 -0.000 0.000 0.300 108 F C 1.357 177.111 175.800 -0.077 0.000 1.109 108 F CA 0.216 58.140 58.000 -0.126 0.000 1.335 108 F CB 0.498 39.420 39.000 -0.129 0.000 1.014 108 F HN 0.100 nan 8.300 nan 0.000 0.537 109 G N 0.607 109.433 108.800 0.042 0.000 2.153 109 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.252 109 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.252 109 G C 0.414 175.339 174.900 0.041 0.000 0.994 109 G CA -0.113 45.003 45.100 0.027 0.000 0.698 109 G HN 0.194 nan 8.290 nan 0.000 0.521 110 K N 0.694 121.131 120.400 0.061 0.000 3.022 110 K HA 0.281 4.601 4.320 -0.000 0.000 0.178 110 K C -2.589 174.032 176.600 0.036 0.000 1.089 110 K CA -1.520 54.794 56.287 0.045 0.000 0.916 110 K CB 1.986 34.514 32.500 0.046 0.000 1.159 110 K HN 0.334 nan 8.250 nan 0.000 0.592 111 P HA -0.007 nan 4.420 nan 0.000 0.268 111 P C 0.792 178.100 177.300 0.014 0.000 1.205 111 P CA 0.802 63.912 63.100 0.016 0.000 0.771 111 P CB 0.756 32.460 31.700 0.006 0.000 0.858 112 G N 1.742 110.550 108.800 0.014 0.000 2.168 112 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.263 112 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.263 112 G C 0.076 174.983 174.900 0.012 0.000 0.977 112 G CA 0.367 45.473 45.100 0.011 0.000 0.659 112 G HN 0.602 nan 8.290 nan 0.000 0.533 113 K N -0.552 119.857 120.400 0.015 0.000 2.295 113 K HA 0.729 5.049 4.320 -0.000 0.000 0.239 113 K C -0.144 176.462 176.600 0.011 0.000 0.991 113 K CA -1.190 55.104 56.287 0.011 0.000 0.845 113 K CB 1.458 33.964 32.500 0.009 0.000 1.197 113 K HN -0.002 nan 8.250 nan 0.000 0.441 114 I N 3.318 123.891 120.570 0.004 0.000 2.336 114 I HA 0.268 4.438 4.170 -0.000 0.000 0.292 114 I C -0.060 176.044 176.117 -0.022 0.000 0.991 114 I CA -0.761 60.538 61.300 -0.002 0.000 1.227 114 I CB 0.703 38.706 38.000 0.005 0.000 1.366 114 I HN 0.536 nan 8.210 nan 0.000 0.466 115 I N 3.218 123.752 120.570 -0.060 0.000 2.750 115 I HA 0.720 4.890 4.170 -0.000 0.000 0.308 115 I C -0.572 175.482 176.117 -0.104 0.000 1.016 115 I CA -0.382 60.849 61.300 -0.116 0.000 1.098 115 I CB 1.824 39.676 38.000 -0.246 0.000 1.279 115 I HN 0.339 nan 8.210 nan 0.000 0.454 116 D N 3.232 123.588 120.400 -0.072 0.000 2.616 116 D HA 0.543 5.183 4.640 -0.000 0.000 0.238 116 D C -1.440 174.888 176.300 0.047 0.000 1.354 116 D CA -0.095 53.922 54.000 0.029 0.000 0.970 116 D CB 1.854 42.706 40.800 0.087 0.000 1.369 116 D HN 0.728 nan 8.370 nan 0.000 0.585 117 V N 0.308 120.281 119.914 0.098 0.000 2.962 117 V HA 1.023 5.143 4.120 -0.000 0.000 0.313 117 V C -0.808 175.459 176.094 0.289 0.000 1.099 117 V CA -1.043 61.330 62.300 0.121 0.000 0.971 117 V CB 1.706 33.537 31.823 0.014 0.000 1.028 117 V HN 0.621 nan 8.190 nan 0.000 0.430 118 A N 4.598 127.535 122.820 0.195 0.000 2.340 118 A HA 0.864 5.184 4.320 -0.000 0.000 0.297 118 A C -0.738 176.962 177.584 0.194 0.000 1.195 118 A CA -0.471 51.681 52.037 0.192 0.000 0.769 118 A CB 0.549 19.561 19.000 0.020 0.000 1.163 118 A HN 0.908 nan 8.150 nan 0.000 0.472 119 I N 3.928 124.669 120.570 0.286 0.000 2.354 119 I HA 0.304 4.474 4.170 -0.000 0.000 0.286 119 I C -2.397 173.865 176.117 0.243 0.000 1.007 119 I CA -2.275 59.177 61.300 0.253 0.000 1.167 119 I CB 1.994 40.179 38.000 0.309 0.000 1.320 119 I HN 0.354 nan 8.210 nan 0.000 0.458 120 P HA 0.223 nan 4.420 nan 0.000 0.267 120 P C -0.724 176.679 177.300 0.172 0.000 1.200 120 P CA -0.014 63.171 63.100 0.143 0.000 0.772 120 P CB 0.833 32.588 31.700 0.092 0.000 0.855 121 A N 1.796 124.738 122.820 0.202 0.000 2.608 121 A HA 0.590 4.910 4.320 -0.000 0.000 0.292 121 A C -1.603 176.117 177.584 0.227 0.000 1.066 121 A CA -0.479 51.698 52.037 0.233 0.000 0.676 121 A CB 1.034 20.282 19.000 0.413 0.000 1.277 121 A HN 0.244 nan 8.150 nan 0.000 0.413 122 V N 1.105 121.131 119.914 0.186 0.000 2.487 122 V HA 0.734 4.854 4.120 -0.000 0.000 0.298 122 V C -0.218 175.976 176.094 0.167 0.000 1.028 122 V CA -0.315 62.085 62.300 0.165 0.000 0.860 122 V CB 1.801 33.683 31.823 0.098 0.000 0.991 122 V HN 0.930 nan 8.190 nan 0.000 0.427 123 T N 3.398 118.061 114.554 0.181 0.000 2.824 123 T HA 0.582 4.932 4.350 -0.000 0.000 0.282 123 T C -0.217 174.501 174.700 0.031 0.000 0.993 123 T CA -0.509 61.669 62.100 0.131 0.000 0.967 123 T CB 1.560 70.505 68.868 0.128 0.000 0.960 123 T HN 0.858 nan 8.240 nan 0.000 0.441 124 S N 3.326 119.019 115.700 -0.012 0.000 2.536 124 S HA 0.838 5.308 4.470 -0.000 0.000 0.298 124 S C -0.919 173.623 174.600 -0.096 0.000 1.083 124 S CA -0.969 57.191 58.200 -0.066 0.000 0.995 124 S CB 0.912 64.079 63.200 -0.055 0.000 1.058 124 S HN 0.556 nan 8.310 nan 0.000 0.488 125 L N 1.767 122.916 121.223 -0.122 0.000 2.381 125 L HA 0.613 4.953 4.340 -0.000 0.000 0.274 125 L C -0.571 176.250 176.870 -0.082 0.000 0.988 125 L CA -0.905 53.849 54.840 -0.143 0.000 0.824 125 L CB 2.043 43.955 42.059 -0.246 0.000 1.263 125 L HN 0.626 nan 8.230 nan 0.000 0.410 126 K N 3.969 124.346 120.400 -0.039 0.000 2.240 126 K HA 0.647 4.967 4.320 -0.000 0.000 0.271 126 K C -1.251 175.342 176.600 -0.011 0.000 1.018 126 K CA -0.076 56.203 56.287 -0.014 0.000 0.874 126 K CB 0.773 33.283 32.500 0.015 0.000 1.098 126 K HN 0.486 nan 8.250 nan 0.000 0.458 127 L N 2.833 124.051 121.223 -0.010 0.000 2.331 127 L HA 0.483 4.823 4.340 -0.000 0.000 0.275 127 L C 0.081 176.967 176.870 0.025 0.000 1.022 127 L CA -1.056 53.788 54.840 0.007 0.000 0.812 127 L CB 1.633 43.694 42.059 0.002 0.000 1.257 127 L HN 0.720 nan 8.230 nan 0.000 0.435 131 N N 1.400 120.098 118.700 -0.003 0.000 2.280 131 N HA 0.218 4.958 4.740 -0.000 0.000 0.192 131 N C -0.363 175.124 175.510 -0.038 0.000 1.109 131 N CA 0.154 53.195 53.050 -0.015 0.000 0.855 131 N CB 0.338 38.825 38.487 0.001 0.000 0.974 131 N HN 0.274 nan 8.380 nan 0.000 0.482 132 R N 0.843 121.325 120.500 -0.029 0.000 3.264 132 R HA -0.180 4.160 4.340 -0.000 0.000 0.251 132 R C -0.560 175.706 176.300 -0.056 0.000 0.971 132 R CA 0.693 56.760 56.100 -0.056 0.000 0.658 132 R CB -1.384 28.826 30.300 -0.150 0.000 1.095 132 R HN 0.286 nan 8.270 nan 0.000 0.443 133 R N -0.467 120.074 120.500 0.069 0.000 2.837 133 R HA 0.506 4.846 4.340 -0.000 0.000 0.271 133 R C -0.494 175.915 176.300 0.181 0.000 0.993 133 R CA -1.032 55.162 56.100 0.158 0.000 0.931 133 R CB 2.233 32.603 30.300 0.118 0.000 1.206 133 R HN -0.082 nan 8.270 nan 0.000 0.474 134 V N 2.040 122.084 119.914 0.216 0.000 2.364 134 V HA 0.067 4.187 4.120 -0.000 0.000 0.272 134 V C 1.400 177.607 176.094 0.188 0.000 1.036 134 V CA 0.019 62.376 62.300 0.095 0.000 0.880 134 V CB 1.123 32.881 31.823 -0.108 0.000 0.991 134 V HN 1.047 nan 8.190 nan 0.000 0.460 135 T N 0.975 115.598 114.554 0.114 0.000 3.009 135 T HA 0.106 4.456 4.350 -0.000 0.000 0.258 135 T C 0.506 175.278 174.700 0.118 0.000 1.063 135 T CA 0.426 62.594 62.100 0.113 0.000 1.139 135 T CB 0.368 69.280 68.868 0.074 0.000 0.890 135 T HN 0.598 nan 8.240 nan 0.000 0.471 136 E N 0.119 120.387 120.200 0.114 0.000 2.287 136 E HA 0.240 4.590 4.350 -0.000 0.000 0.274 136 E C -1.915 174.789 176.600 0.173 0.000 0.896 136 E CA -0.666 55.818 56.400 0.140 0.000 0.788 136 E CB 1.572 31.334 29.700 0.103 0.000 1.244 136 E HN 0.606 nan 8.360 nan 0.000 0.408 137 H N 3.833 122.983 119.070 0.132 0.000 2.551 137 H HA 0.490 5.046 4.556 -0.000 0.000 0.321 137 H C -1.349 174.004 175.328 0.042 0.000 1.028 137 H CA -0.781 55.363 56.048 0.160 0.000 1.215 137 H CB 1.086 31.096 29.762 0.413 0.000 1.414 137 H HN 0.140 nan 8.280 nan 0.000 0.480 138 V N 5.632 125.709 119.914 0.272 0.000 2.417 138 V HA 0.165 4.285 4.120 -0.000 0.000 0.291 138 V C -0.399 175.772 176.094 0.128 0.000 1.024 138 V CA -0.747 61.598 62.300 0.075 0.000 0.861 138 V CB 1.487 33.300 31.823 -0.017 0.000 0.985 138 V HN 0.846 nan 8.190 nan 0.000 0.436 139 D N 4.215 124.620 120.400 0.008 0.000 2.192 139 D HA 0.598 5.238 4.640 -0.000 0.000 0.246 139 D C -0.562 175.738 176.300 -0.001 0.000 1.042 139 D CA -0.123 53.932 54.000 0.091 0.000 0.847 139 D CB 2.224 43.127 40.800 0.171 0.000 1.186 139 D HN 0.349 nan 8.370 nan 0.000 0.461 140 L N 3.666 124.912 121.223 0.040 0.000 2.366 140 L HA 0.386 4.726 4.340 -0.000 0.000 0.266 140 L C -0.672 176.210 176.870 0.021 0.000 1.010 140 L CA -0.625 54.222 54.840 0.011 0.000 0.879 140 L CB 0.922 42.986 42.059 0.008 0.000 1.228 140 L HN 0.138 nan 8.230 nan 0.000 0.439 141 I N 1.537 122.068 120.570 -0.065 0.000 2.392 141 I HA 0.182 4.352 4.170 -0.000 0.000 0.295 141 I C 0.226 176.171 176.117 -0.287 0.000 0.985 141 I CA -0.306 60.854 61.300 -0.233 0.000 1.221 141 I CB 1.793 39.421 38.000 -0.620 0.000 1.366 141 I HN 0.442 nan 8.210 nan 0.000 0.467 142 D N 5.412 125.723 120.400 -0.149 0.000 2.517 142 D HA 0.057 4.697 4.640 -0.000 0.000 0.220 142 D C 0.757 177.029 176.300 -0.047 0.000 1.158 142 D CA -0.077 53.894 54.000 -0.048 0.000 0.992 142 D CB 0.119 40.937 40.800 0.030 0.000 1.058 142 D HN 0.276 nan 8.370 nan 0.000 0.516 143 Y N 1.106 121.459 120.300 0.089 0.000 2.293 143 Y HA -0.143 4.407 4.550 -0.000 0.000 0.291 143 Y C 2.314 178.254 175.900 0.067 0.000 1.137 143 Y CA 0.809 58.955 58.100 0.077 0.000 1.202 143 Y CB -0.249 38.246 38.460 0.057 0.000 0.990 143 Y HN 0.344 nan 8.280 nan 0.000 0.537 144 Q N 0.351 120.269 119.800 0.196 0.000 2.124 144 Q HA -0.075 4.265 4.340 -0.000 0.000 0.202 144 Q C 0.949 177.012 176.000 0.105 0.000 0.977 144 Q CA 1.341 57.222 55.803 0.130 0.000 0.850 144 Q CB -0.522 28.274 28.738 0.097 0.000 0.901 144 Q HN 0.284 nan 8.270 nan 0.000 0.429 148 D N 2.005 122.445 120.400 0.067 0.000 2.123 148 D HA -0.086 4.554 4.640 -0.000 0.000 0.196 148 D C 1.895 178.221 176.300 0.043 0.000 0.992 148 D CA 1.539 55.569 54.000 0.050 0.000 0.833 148 D CB -0.286 40.543 40.800 0.048 0.000 0.954 148 D HN 0.618 nan 8.370 nan 0.000 0.455 149 Q N -0.149 119.680 119.800 0.048 0.000 2.079 149 Q HA 0.005 4.345 4.340 -0.000 0.000 0.200 149 Q C 2.474 178.490 176.000 0.027 0.000 0.974 149 Q CA 0.558 56.383 55.803 0.037 0.000 0.840 149 Q CB -0.019 28.744 28.738 0.042 0.000 0.898 149 Q HN 0.290 nan 8.270 nan 0.000 0.430 150 L N 0.474 121.719 121.223 0.035 0.000 2.201 150 L HA -0.049 4.291 4.340 -0.000 0.000 0.212 150 L C 1.313 178.200 176.870 0.028 0.000 1.105 150 L CA -0.114 54.743 54.840 0.029 0.000 0.775 150 L CB -0.507 41.586 42.059 0.056 0.000 0.913 150 L HN 0.117 nan 8.230 nan 0.000 0.440 153 Q N 0.000 119.806 119.800 0.009 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.806 55.803 0.004 0.000 1.022 153 Q CB 0.000 28.734 28.738 -0.006 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481