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 1afv_1_A DATA FIRST_RESID 1 DATA SEQUENCE PIVQNLQGQM VHQAISPRTL NAWVKVVEEK AFSPEVIPMF SALSEGATPQ DATA SEQUENCE DLNTMLNTVG GHQAAMQMLK ETINEEAAEW DRLHPVHAGP IAPGQMREPR DATA SEQUENCE GSDIAGTTST LQEQIGWMTH NPPIPVGEIY KRWIILGLNK IVRMYSPTSI DATA SEQUENCE L 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.318 177.300 0.029 0.000 1.155 1 P CA 0.000 63.102 63.100 0.004 0.000 0.800 1 P CB 0.000 31.681 31.700 -0.031 0.000 0.726 2 I N -1.843 118.737 120.570 0.016 0.000 4.779 2 I HA 0.041 4.211 4.170 0.000 0.000 0.302 2 I C -0.629 175.494 176.117 0.009 0.000 1.110 2 I CA 0.158 61.476 61.300 0.029 0.000 1.434 2 I CB 0.462 38.497 38.000 0.058 0.000 1.881 2 I HN 0.050 nan 8.210 nan 0.000 0.516 3 V N 3.991 123.904 119.914 -0.002 0.000 3.273 3 V HA 0.097 4.217 4.120 0.000 0.000 0.379 3 V C 1.550 177.629 176.094 -0.026 0.000 1.256 3 V CA 0.309 62.602 62.300 -0.011 0.000 1.455 3 V CB -0.839 30.973 31.823 -0.018 0.000 1.247 3 V HN 0.441 nan 8.190 nan 0.000 0.469 4 Q N 2.037 121.822 119.800 -0.025 0.000 1.890 4 Q HA -0.059 4.281 4.340 0.000 0.000 0.208 4 Q C 1.100 177.083 176.000 -0.028 0.000 0.982 4 Q CA 1.573 57.356 55.803 -0.035 0.000 0.856 4 Q CB 0.071 28.790 28.738 -0.032 0.000 0.915 4 Q HN 0.662 nan 8.270 nan 0.000 0.427 5 N N -0.258 118.430 118.700 -0.019 0.000 2.282 5 N HA 0.149 4.889 4.740 0.000 0.000 0.240 5 N C 0.425 175.930 175.510 -0.008 0.000 1.182 5 N CA -0.079 52.962 53.050 -0.015 0.000 0.874 5 N CB 1.297 39.776 38.487 -0.014 0.000 1.126 5 N HN 0.249 nan 8.380 nan 0.000 0.516 6 L N 0.108 121.327 121.223 -0.005 0.000 4.988 6 L HA -0.313 4.027 4.340 0.000 0.000 0.439 6 L C 0.005 176.878 176.870 0.004 0.000 1.080 6 L CA 1.171 56.012 54.840 0.002 0.000 1.018 6 L CB -0.645 41.417 42.059 0.005 0.000 1.945 6 L HN 0.280 nan 8.230 nan 0.000 0.782 7 Q N 0.172 119.971 119.800 -0.000 0.000 2.404 7 Q HA 0.497 4.837 4.340 0.000 0.000 0.272 7 Q C 0.457 176.458 176.000 0.002 0.000 0.939 7 Q CA 0.859 56.662 55.803 0.000 0.000 0.945 7 Q CB 0.033 28.769 28.738 -0.003 0.000 1.195 7 Q HN 0.375 nan 8.270 nan 0.000 0.415 8 G N -0.137 108.667 108.800 0.007 0.000 2.739 8 G HA2 0.468 4.428 3.960 0.000 0.000 0.292 8 G HA3 0.468 4.428 3.960 0.000 0.000 0.292 8 G C -0.946 173.965 174.900 0.018 0.000 1.444 8 G CA -0.721 44.386 45.100 0.011 0.000 1.144 8 G HN 0.065 nan 8.290 nan 0.000 0.550 9 Q N 1.183 120.995 119.800 0.020 0.000 3.064 9 Q HA 0.421 4.761 4.340 0.000 0.000 0.232 9 Q C 2.078 178.096 176.000 0.031 0.000 1.165 9 Q CA -0.114 55.703 55.803 0.023 0.000 0.339 9 Q CB -0.108 28.640 28.738 0.017 0.000 5.742 9 Q HN 0.488 nan 8.270 nan 0.000 0.323 10 M N 0.441 120.058 119.600 0.029 0.000 2.706 10 M HA -0.023 4.457 4.480 0.000 0.000 0.253 10 M C -0.388 175.951 176.300 0.064 0.000 1.063 10 M CA 0.350 55.669 55.300 0.031 0.000 1.067 10 M CB -0.663 31.947 32.600 0.018 0.000 1.423 10 M HN 0.031 nan 8.290 nan 0.000 0.530 11 V N 1.769 121.722 119.914 0.065 0.000 2.901 11 V HA 0.035 4.155 4.120 0.000 0.000 0.307 11 V C 0.330 176.510 176.094 0.143 0.000 1.084 11 V CA 0.140 62.489 62.300 0.081 0.000 1.184 11 V CB -0.173 31.671 31.823 0.034 0.000 0.941 11 V HN 0.600 nan 8.190 nan 0.000 0.493 12 H N 2.952 122.016 119.070 -0.011 0.000 3.024 12 H HA 0.551 5.107 4.556 0.000 0.000 0.324 12 H C -1.647 173.674 175.328 -0.011 0.000 1.347 12 H CA -1.046 54.995 56.048 -0.012 0.000 1.182 12 H CB 1.659 31.414 29.762 -0.012 0.000 1.889 12 H HN 0.647 nan 8.280 nan 0.000 0.528 13 Q N 1.006 120.613 119.800 -0.323 0.000 2.418 13 Q HA 0.653 4.994 4.340 0.000 0.000 0.282 13 Q C -1.000 174.917 176.000 -0.139 0.000 1.044 13 Q CA -1.034 54.573 55.803 -0.328 0.000 0.813 13 Q CB 3.379 32.020 28.738 -0.162 0.000 1.428 13 Q HN 0.812 nan 8.270 nan 0.000 0.402 14 A N 1.573 124.330 122.820 -0.104 0.000 2.388 14 A HA 0.370 4.690 4.320 0.000 0.000 0.257 14 A C -0.022 177.554 177.584 -0.013 0.000 1.095 14 A CA -0.426 51.605 52.037 -0.010 0.000 0.791 14 A CB 0.140 19.143 19.000 0.004 0.000 1.029 14 A HN 0.827 nan 8.150 nan 0.000 0.489 15 I N 2.497 123.070 120.570 0.005 0.000 2.845 15 I HA -0.023 4.147 4.170 0.000 0.000 0.290 15 I C 0.929 177.048 176.117 0.003 0.000 1.202 15 I CA 0.272 61.570 61.300 -0.002 0.000 1.406 15 I CB 0.323 38.325 38.000 0.003 0.000 1.383 15 I HN 0.686 nan 8.210 nan 0.000 0.549 16 S N 8.520 124.216 115.700 -0.006 0.000 2.575 16 S HA 0.094 4.564 4.470 0.000 0.000 0.295 16 S C -1.319 173.290 174.600 0.016 0.000 1.267 16 S CA -0.873 57.327 58.200 -0.001 0.000 1.074 16 S CB 0.912 64.109 63.200 -0.007 0.000 0.829 16 S HN 0.553 nan 8.310 nan 0.000 0.497 17 P HA -0.130 nan 4.420 nan 0.000 0.218 17 P C 1.362 178.685 177.300 0.039 0.000 1.146 17 P CA 0.848 63.968 63.100 0.034 0.000 0.813 17 P CB 0.150 31.866 31.700 0.026 0.000 0.778 18 R N -0.929 119.587 120.500 0.028 0.000 2.080 18 R HA -0.082 4.258 4.340 0.000 0.000 0.236 18 R C 2.123 178.449 176.300 0.043 0.000 1.137 18 R CA 1.773 57.891 56.100 0.029 0.000 0.943 18 R CB -2.384 27.926 30.300 0.017 0.000 0.846 18 R HN 0.220 nan 8.270 nan 0.000 0.431 19 T N 2.590 117.166 114.554 0.036 0.000 2.708 19 T HA -0.068 4.282 4.350 0.000 0.000 0.266 19 T C 2.015 176.770 174.700 0.091 0.000 1.037 19 T CA 1.083 63.209 62.100 0.043 0.000 1.146 19 T CB -0.288 68.584 68.868 0.005 0.000 0.865 19 T HN 0.136 nan 8.240 nan 0.000 0.435 20 L N 1.307 122.585 121.223 0.091 0.000 1.994 20 L HA -0.156 4.184 4.340 0.000 0.000 0.208 20 L C 2.303 179.282 176.870 0.181 0.000 1.071 20 L CA 1.461 56.390 54.840 0.148 0.000 0.745 20 L CB -0.402 41.724 42.059 0.112 0.000 0.892 20 L HN 0.159 nan 8.230 nan 0.000 0.431 21 N N 0.416 119.185 118.700 0.115 0.000 2.205 21 N HA -0.198 4.542 4.740 0.000 0.000 0.186 21 N C 1.760 177.334 175.510 0.106 0.000 1.015 21 N CA 1.483 54.588 53.050 0.091 0.000 0.862 21 N CB -0.537 37.984 38.487 0.058 0.000 0.986 21 N HN 0.514 nan 8.380 nan 0.000 0.429 22 A N 0.843 123.740 122.820 0.128 0.000 1.902 22 A HA -0.164 4.156 4.320 0.000 0.000 0.217 22 A C 2.115 179.839 177.584 0.234 0.000 1.181 22 A CA 1.122 53.244 52.037 0.141 0.000 0.623 22 A CB -1.167 17.907 19.000 0.123 0.000 0.818 22 A HN 0.615 nan 8.150 nan 0.000 0.443 23 W N 1.098 122.427 121.300 0.048 0.000 2.335 23 W HA -0.245 4.415 4.660 0.000 0.000 0.311 23 W C 1.774 178.332 176.519 0.064 0.000 1.213 23 W CA 2.078 59.470 57.345 0.077 0.000 1.274 23 W CB -0.092 29.431 29.460 0.105 0.000 1.148 23 W HN 0.232 nan 8.180 nan 0.000 0.498 24 V N 1.824 121.754 119.914 0.026 0.000 2.219 24 V HA -0.411 3.709 4.120 0.000 0.000 0.248 24 V C 2.644 178.648 176.094 -0.149 0.000 1.053 24 V CA 2.535 64.743 62.300 -0.153 0.000 1.009 24 V CB -1.616 30.180 31.823 -0.045 0.000 0.636 24 V HN 0.143 nan 8.190 nan 0.000 0.445 25 K N 0.490 120.862 120.400 -0.047 0.000 2.074 25 K HA -0.205 4.115 4.320 0.000 0.000 0.209 25 K C 2.112 178.680 176.600 -0.053 0.000 1.048 25 K CA 2.042 58.305 56.287 -0.040 0.000 0.926 25 K CB -0.649 31.852 32.500 0.002 0.000 0.713 25 K HN 0.368 nan 8.250 nan 0.000 0.444 26 V N 1.169 121.073 119.914 -0.017 0.000 2.231 26 V HA -0.267 3.853 4.120 0.000 0.000 0.248 26 V C 2.576 178.607 176.094 -0.105 0.000 1.054 26 V CA 2.005 64.311 62.300 0.010 0.000 1.015 26 V CB -0.368 31.570 31.823 0.192 0.000 0.638 26 V HN 0.168 nan 8.190 nan 0.000 0.444 27 V N -0.269 119.458 119.914 -0.312 0.000 2.809 27 V HA -0.205 3.915 4.120 0.000 0.000 0.256 27 V C 2.326 178.246 176.094 -0.291 0.000 1.080 27 V CA 1.892 63.957 62.300 -0.392 0.000 1.102 27 V CB -0.673 30.726 31.823 -0.706 0.000 0.705 27 V HN 0.680 nan 8.190 nan 0.000 0.475 28 E N 0.094 120.156 120.200 -0.229 0.000 2.107 28 E HA -0.213 4.137 4.350 0.000 0.000 0.191 28 E C 2.178 178.708 176.600 -0.118 0.000 0.982 28 E CA 1.009 57.311 56.400 -0.164 0.000 0.809 28 E CB 0.113 29.739 29.700 -0.124 0.000 0.756 28 E HN 0.496 nan 8.360 nan 0.000 0.459 29 E N 0.023 120.169 120.200 -0.090 0.000 2.216 29 E HA -0.019 4.331 4.350 0.000 0.000 0.192 29 E C 1.258 177.825 176.600 -0.055 0.000 0.973 29 E CA 0.680 57.045 56.400 -0.058 0.000 0.851 29 E CB 0.384 30.065 29.700 -0.032 0.000 0.804 29 E HN -0.001 nan 8.360 nan 0.000 0.477 30 K N -0.499 119.865 120.400 -0.061 0.000 2.373 30 K HA 0.331 4.651 4.320 0.000 0.000 0.200 30 K C 0.326 176.886 176.600 -0.066 0.000 1.054 30 K CA 0.561 56.824 56.287 -0.041 0.000 1.065 30 K CB 0.989 33.491 32.500 0.002 0.000 0.886 30 K HN 0.142 nan 8.250 nan 0.000 0.546 31 A N 0.345 123.082 122.820 -0.139 0.000 5.949 31 A HA -0.270 4.050 4.320 0.000 0.000 0.275 31 A C 0.067 177.578 177.584 -0.122 0.000 2.055 31 A CA 1.071 52.971 52.037 -0.229 0.000 0.713 31 A CB -1.465 17.424 19.000 -0.185 0.000 1.146 31 A HN 0.174 nan 8.150 nan 0.000 0.370 32 F N 1.857 121.730 119.950 -0.128 0.000 2.757 32 F HA 0.298 4.825 4.527 0.000 0.000 0.292 32 F C 1.747 177.459 175.800 -0.148 0.000 1.204 32 F CA 0.046 57.957 58.000 -0.148 0.000 1.417 32 F CB -1.089 37.774 39.000 -0.228 0.000 1.001 32 F HN 0.706 nan 8.300 nan 0.000 0.508 33 S N 0.992 116.734 115.700 0.071 0.000 2.589 33 S HA 0.113 4.583 4.470 0.000 0.000 0.265 33 S C -1.104 173.526 174.600 0.050 0.000 1.342 33 S CA -0.978 57.238 58.200 0.027 0.000 1.005 33 S CB 0.676 63.886 63.200 0.016 0.000 0.909 33 S HN 0.117 nan 8.310 nan 0.000 0.555 34 P HA -0.220 nan 4.420 nan 0.000 0.219 34 P C 0.949 178.284 177.300 0.059 0.000 1.144 34 P CA 1.625 64.745 63.100 0.033 0.000 0.806 34 P CB -0.240 31.473 31.700 0.021 0.000 0.771 35 E N -0.505 119.738 120.200 0.071 0.000 2.502 35 E HA -0.014 4.336 4.350 0.000 0.000 0.194 35 E C 1.815 178.506 176.600 0.151 0.000 1.062 35 E CA 0.024 56.478 56.400 0.092 0.000 0.867 35 E CB -0.716 29.028 29.700 0.074 0.000 0.888 35 E HN 0.039 nan 8.360 nan 0.000 0.510 36 V N 0.966 120.990 119.914 0.184 0.000 2.667 36 V HA -0.164 3.956 4.120 0.000 0.000 0.252 36 V C 1.898 178.209 176.094 0.362 0.000 1.065 36 V CA 1.171 63.661 62.300 0.316 0.000 1.083 36 V CB -0.211 31.828 31.823 0.360 0.000 0.692 36 V HN 0.341 nan 8.190 nan 0.000 0.468 37 I N 0.283 120.979 120.570 0.210 0.000 2.163 37 I HA -0.097 4.073 4.170 0.000 0.000 0.240 37 I C -0.047 176.186 176.117 0.192 0.000 1.081 37 I CA 1.483 62.890 61.300 0.179 0.000 1.353 37 I CB -1.584 36.468 38.000 0.087 0.000 1.054 37 I HN 0.333 nan 8.210 nan 0.000 0.407 38 P HA -0.174 nan 4.420 nan 0.000 0.214 38 P C 1.867 179.216 177.300 0.082 0.000 1.163 38 P CA 1.490 64.642 63.100 0.087 0.000 0.883 38 P CB -0.056 31.687 31.700 0.072 0.000 0.788 39 M N -2.409 117.277 119.600 0.143 0.000 2.213 39 M HA -0.122 4.358 4.480 0.000 0.000 0.263 39 M C 2.047 178.394 176.300 0.078 0.000 1.062 39 M CA 1.479 56.868 55.300 0.148 0.000 1.105 39 M CB -1.703 31.050 32.600 0.255 0.000 1.385 39 M HN -0.032 nan 8.290 nan 0.000 0.417 40 F N 1.387 121.275 119.950 -0.104 0.000 2.051 40 F HA -0.186 4.341 4.527 0.000 0.000 0.296 40 F C 2.416 177.999 175.800 -0.362 0.000 1.122 40 F CA 1.927 59.609 58.000 -0.530 0.000 1.201 40 F CB -0.683 38.021 39.000 -0.493 0.000 0.978 40 F HN 0.095 nan 8.300 nan 0.000 0.472 41 S N 0.795 116.260 115.700 -0.391 0.000 2.383 41 S HA -0.216 4.254 4.470 0.000 0.000 0.229 41 S C 2.312 176.707 174.600 -0.342 0.000 1.030 41 S CA 1.169 59.110 58.200 -0.431 0.000 1.002 41 S CB -1.041 62.065 63.200 -0.158 0.000 0.829 41 S HN 0.592 nan 8.310 nan 0.000 0.467 42 A N 1.311 124.003 122.820 -0.213 0.000 1.902 42 A HA 0.069 4.389 4.320 0.000 0.000 0.217 42 A C 1.744 179.219 177.584 -0.181 0.000 1.181 42 A CA 1.019 52.968 52.037 -0.145 0.000 0.623 42 A CB -0.546 18.415 19.000 -0.065 0.000 0.818 42 A HN 0.480 nan 8.150 nan 0.000 0.443 43 L N -0.306 120.774 121.223 -0.238 0.000 2.672 43 L HA 0.149 4.489 4.340 0.000 0.000 0.236 43 L C 1.280 177.931 176.870 -0.365 0.000 1.186 43 L CA 0.346 55.048 54.840 -0.229 0.000 0.977 43 L CB 0.095 42.062 42.059 -0.152 0.000 1.203 43 L HN 0.341 nan 8.230 nan 0.000 0.448 44 S N -0.501 114.936 115.700 -0.437 0.000 2.941 44 S HA 0.123 4.593 4.470 0.000 0.000 0.251 44 S C 0.418 174.836 174.600 -0.303 0.000 1.029 44 S CA -0.487 57.424 58.200 -0.482 0.000 1.062 44 S CB 0.041 62.710 63.200 -0.885 0.000 0.977 44 S HN 0.330 nan 8.310 nan 0.000 0.552 45 E N 1.725 121.798 120.200 -0.212 0.000 2.637 45 E HA 0.050 4.400 4.350 0.000 0.000 0.231 45 E C 0.966 177.497 176.600 -0.115 0.000 1.226 45 E CA 0.495 56.809 56.400 -0.143 0.000 0.950 45 E CB -0.590 29.049 29.700 -0.102 0.000 1.049 45 E HN 0.636 nan 8.360 nan 0.000 0.494 46 G N 2.784 111.512 108.800 -0.119 0.000 2.412 46 G HA2 -0.249 3.711 3.960 0.000 0.000 0.297 46 G HA3 -0.249 3.711 3.960 0.000 0.000 0.297 46 G C 0.332 175.191 174.900 -0.068 0.000 0.965 46 G CA 0.264 45.313 45.100 -0.086 0.000 1.134 46 G HN 0.638 nan 8.290 nan 0.000 0.511 47 A N -0.070 122.696 122.820 -0.089 0.000 2.240 47 A HA 0.924 5.245 4.320 0.000 0.000 0.292 47 A C 1.057 178.628 177.584 -0.022 0.000 1.121 47 A CA 0.560 52.565 52.037 -0.053 0.000 0.851 47 A CB 0.431 19.386 19.000 -0.075 0.000 1.167 47 A HN 1.729 nan 8.150 nan 0.000 0.503 48 T N -2.149 112.411 114.554 0.010 0.000 2.913 48 T HA 0.418 4.768 4.350 0.000 0.000 0.287 48 T C -2.099 172.630 174.700 0.049 0.000 1.008 48 T CA -1.372 60.745 62.100 0.027 0.000 1.067 48 T CB 0.974 69.864 68.868 0.037 0.000 0.996 48 T HN 0.277 nan 8.240 nan 0.000 0.513 49 P HA -0.202 nan 4.420 nan 0.000 0.217 49 P C 1.715 179.086 177.300 0.118 0.000 1.151 49 P CA 1.202 64.363 63.100 0.102 0.000 0.849 49 P CB 0.083 31.727 31.700 -0.094 0.000 0.787 50 Q N -0.400 119.438 119.800 0.063 0.000 2.020 50 Q HA -0.209 4.131 4.340 0.000 0.000 0.202 50 Q C 1.666 177.720 176.000 0.090 0.000 0.982 50 Q CA 1.712 57.556 55.803 0.069 0.000 0.838 50 Q CB -0.529 28.236 28.738 0.045 0.000 0.899 50 Q HN 0.173 nan 8.270 nan 0.000 0.423 51 D N 0.301 120.744 120.400 0.072 0.000 2.133 51 D HA -0.181 4.459 4.640 0.000 0.000 0.195 51 D C 1.965 178.307 176.300 0.069 0.000 0.997 51 D CA 0.957 54.992 54.000 0.058 0.000 0.840 51 D CB -0.075 40.741 40.800 0.026 0.000 0.947 51 D HN 0.213 nan 8.370 nan 0.000 0.452 52 L N 1.166 122.443 121.223 0.090 0.000 2.027 52 L HA -0.093 4.247 4.340 0.000 0.000 0.206 52 L C 2.067 179.050 176.870 0.187 0.000 1.074 52 L CA 1.226 56.134 54.840 0.114 0.000 0.745 52 L CB -0.734 41.397 42.059 0.120 0.000 0.898 52 L HN 0.053 nan 8.230 nan 0.000 0.433 53 N N -1.054 117.787 118.700 0.234 0.000 2.149 53 N HA -0.172 4.568 4.740 0.000 0.000 0.188 53 N C 1.603 177.217 175.510 0.174 0.000 1.019 53 N CA 1.846 55.029 53.050 0.223 0.000 0.857 53 N CB 0.012 38.613 38.487 0.190 0.000 0.997 53 N HN 0.408 nan 8.380 nan 0.000 0.426 54 T N 1.766 116.410 114.554 0.149 0.000 2.674 54 T HA -0.099 4.251 4.350 0.000 0.000 0.265 54 T C 2.143 176.961 174.700 0.196 0.000 1.039 54 T CA 1.122 63.306 62.100 0.141 0.000 1.150 54 T CB -0.123 68.812 68.868 0.112 0.000 0.864 54 T HN 0.209 nan 8.240 nan 0.000 0.427 55 M N 0.603 120.336 119.600 0.221 0.000 2.082 55 M HA -0.097 4.383 4.480 0.000 0.000 0.258 55 M C 2.376 179.004 176.300 0.547 0.000 1.071 55 M CA 1.833 57.356 55.300 0.371 0.000 1.103 55 M CB -0.862 31.815 32.600 0.127 0.000 1.307 55 M HN 0.164 nan 8.290 nan 0.000 0.409 56 L N -0.017 121.450 121.223 0.406 0.000 2.013 56 L HA -0.297 4.043 4.340 0.000 0.000 0.212 56 L C 2.413 179.433 176.870 0.251 0.000 1.073 56 L CA 1.804 56.853 54.840 0.347 0.000 0.753 56 L CB -1.010 41.162 42.059 0.189 0.000 0.890 56 L HN 0.558 nan 8.230 nan 0.000 0.432 57 N N -0.828 117.991 118.700 0.199 0.000 2.166 57 N HA -0.188 4.552 4.740 0.000 0.000 0.186 57 N C 1.616 177.201 175.510 0.124 0.000 1.019 57 N CA 1.761 54.895 53.050 0.139 0.000 0.856 57 N CB 0.104 38.663 38.487 0.120 0.000 0.993 57 N HN 0.277 nan 8.380 nan 0.000 0.426 58 T N 0.015 114.667 114.554 0.164 0.000 2.652 58 T HA -0.117 4.233 4.350 0.000 0.000 0.267 58 T C 1.364 176.089 174.700 0.041 0.000 1.039 58 T CA 1.019 63.192 62.100 0.122 0.000 1.153 58 T CB -0.167 68.816 68.868 0.192 0.000 0.863 58 T HN 0.097 nan 8.240 nan 0.000 0.428 59 V N 1.797 121.719 119.914 0.014 0.000 2.993 59 V HA 0.482 4.602 4.120 0.000 0.000 0.377 59 V C 1.177 177.245 176.094 -0.045 0.000 1.318 59 V CA -0.244 61.980 62.300 -0.127 0.000 1.312 59 V CB -0.396 31.153 31.823 -0.456 0.000 1.342 59 V HN 0.475 nan 8.190 nan 0.000 0.544 60 G N 0.226 109.042 108.800 0.026 0.000 3.455 60 G HA2 0.235 4.195 3.960 0.000 0.000 0.250 60 G HA3 0.235 4.195 3.960 0.000 0.000 0.250 60 G C 1.255 176.164 174.900 0.014 0.000 1.071 60 G CA 0.340 45.464 45.100 0.040 0.000 1.812 60 G HN 0.636 nan 8.290 nan 0.000 0.643 61 G N 0.687 109.484 108.800 -0.005 0.000 2.547 61 G HA2 -0.150 3.810 3.960 0.000 0.000 0.221 61 G HA3 -0.150 3.810 3.960 0.000 0.000 0.221 61 G C 0.706 175.691 174.900 0.142 0.000 1.140 61 G CA 1.162 46.288 45.100 0.044 0.000 0.760 61 G HN 0.868 nan 8.290 nan 0.000 0.583 62 H N -3.301 115.774 119.070 0.007 0.000 2.934 62 H HA 0.492 5.048 4.556 0.000 0.000 0.340 62 H C 1.140 176.503 175.328 0.059 0.000 1.008 62 H CA -0.581 55.483 56.048 0.027 0.000 1.317 62 H CB 0.954 30.728 29.762 0.021 0.000 1.670 62 H HN 0.032 nan 8.280 nan 0.000 0.516 63 Q N 2.737 122.561 119.800 0.041 0.000 2.344 63 Q HA -0.270 4.070 4.340 0.000 0.000 0.212 63 Q C 1.447 177.440 176.000 -0.012 0.000 0.991 63 Q CA 1.717 57.522 55.803 0.004 0.000 0.897 63 Q CB -0.574 28.178 28.738 0.024 0.000 0.915 63 Q HN 0.755 nan 8.270 nan 0.000 0.438 64 A N 2.043 124.883 122.820 0.032 0.000 1.829 64 A HA -0.049 4.271 4.320 0.000 0.000 0.216 64 A C 2.532 180.103 177.584 -0.022 0.000 1.207 64 A CA 2.710 54.773 52.037 0.043 0.000 0.622 64 A CB -1.270 17.845 19.000 0.191 0.000 0.846 64 A HN 0.597 nan 8.150 nan 0.000 0.447 65 A N -1.552 121.214 122.820 -0.090 0.000 1.898 65 A HA -0.077 4.243 4.320 0.000 0.000 0.216 65 A C 2.099 179.663 177.584 -0.033 0.000 1.181 65 A CA 2.053 54.107 52.037 0.029 0.000 0.620 65 A CB -0.532 18.650 19.000 0.302 0.000 0.819 65 A HN 0.446 nan 8.150 nan 0.000 0.442 66 M N -0.436 119.117 119.600 -0.079 0.000 2.260 66 M HA -0.192 4.288 4.480 0.000 0.000 0.261 66 M C 2.071 178.362 176.300 -0.015 0.000 1.066 66 M CA 1.851 57.135 55.300 -0.027 0.000 1.082 66 M CB -1.301 31.286 32.600 -0.021 0.000 1.388 66 M HN 0.660 nan 8.290 nan 0.000 0.419 67 Q N 0.295 120.084 119.800 -0.018 0.000 2.049 67 Q HA -0.001 4.339 4.340 0.000 0.000 0.198 67 Q C 2.023 178.017 176.000 -0.010 0.000 0.971 67 Q CA 1.519 57.317 55.803 -0.008 0.000 0.833 67 Q CB -0.239 28.495 28.738 -0.007 0.000 0.896 67 Q HN 0.433 nan 8.270 nan 0.000 0.434 68 M N -0.377 119.215 119.600 -0.014 0.000 2.108 68 M HA -0.160 4.320 4.480 0.000 0.000 0.261 68 M C 2.136 178.417 176.300 -0.032 0.000 1.066 68 M CA 1.330 56.619 55.300 -0.018 0.000 1.107 68 M CB -0.327 32.268 32.600 -0.008 0.000 1.356 68 M HN 0.409 nan 8.290 nan 0.000 0.406 69 L N 0.038 121.234 121.223 -0.046 0.000 2.072 69 L HA -0.222 4.118 4.340 0.000 0.000 0.205 69 L C 2.524 179.387 176.870 -0.012 0.000 1.079 69 L CA 1.468 56.275 54.840 -0.055 0.000 0.752 69 L CB -0.295 41.713 42.059 -0.084 0.000 0.906 69 L HN 0.209 nan 8.230 nan 0.000 0.436 70 K N 0.114 120.516 120.400 0.004 0.000 2.002 70 K HA -0.252 4.068 4.320 0.000 0.000 0.209 70 K C 1.966 178.578 176.600 0.019 0.000 1.048 70 K CA 1.920 58.223 56.287 0.027 0.000 0.930 70 K CB -0.197 32.319 32.500 0.026 0.000 0.714 70 K HN 0.586 nan 8.250 nan 0.000 0.438 71 E N -0.330 119.871 120.200 0.002 0.000 2.097 71 E HA -0.206 4.144 4.350 0.000 0.000 0.196 71 E C 1.696 178.286 176.600 -0.017 0.000 1.000 71 E CA 1.883 58.279 56.400 -0.007 0.000 0.804 71 E CB -0.599 29.094 29.700 -0.011 0.000 0.740 71 E HN 0.201 nan 8.360 nan 0.000 0.454 72 T N 1.481 116.024 114.554 -0.019 0.000 2.777 72 T HA -0.080 4.270 4.350 0.000 0.000 0.266 72 T C 1.910 176.590 174.700 -0.033 0.000 1.040 72 T CA 1.211 63.291 62.100 -0.033 0.000 1.141 72 T CB -0.094 68.757 68.868 -0.030 0.000 0.868 72 T HN 0.126 nan 8.240 nan 0.000 0.444 73 I N 2.341 122.928 120.570 0.029 0.000 2.163 73 I HA -0.156 4.014 4.170 0.000 0.000 0.243 73 I C 2.106 178.239 176.117 0.028 0.000 1.085 73 I CA 1.475 62.845 61.300 0.117 0.000 1.347 73 I CB -1.512 36.621 38.000 0.222 0.000 1.044 73 I HN 0.226 nan 8.210 nan 0.000 0.408 74 N N 1.015 119.722 118.700 0.011 0.000 2.069 74 N HA -0.187 4.553 4.740 0.000 0.000 0.191 74 N C 1.769 177.228 175.510 -0.085 0.000 1.031 74 N CA 1.318 54.356 53.050 -0.020 0.000 0.852 74 N CB -0.259 38.225 38.487 -0.005 0.000 1.018 74 N HN 0.456 nan 8.380 nan 0.000 0.423 75 E N 0.328 120.469 120.200 -0.099 0.000 2.077 75 E HA -0.145 4.205 4.350 0.000 0.000 0.193 75 E C 1.481 177.944 176.600 -0.230 0.000 0.989 75 E CA 0.793 57.118 56.400 -0.125 0.000 0.800 75 E CB -0.026 29.616 29.700 -0.096 0.000 0.746 75 E HN 0.389 nan 8.360 nan 0.000 0.452 76 E N 0.582 120.558 120.200 -0.374 0.000 2.106 76 E HA -0.127 4.223 4.350 0.000 0.000 0.192 76 E C 2.058 178.021 176.600 -1.061 0.000 0.984 76 E CA 0.891 56.835 56.400 -0.760 0.000 0.806 76 E CB -0.204 28.844 29.700 -1.086 0.000 0.750 76 E HN 0.215 nan 8.360 nan 0.000 0.458 77 A N 1.528 123.850 122.820 -0.829 0.000 1.902 77 A HA -0.074 4.246 4.320 0.000 0.000 0.217 77 A C 2.407 179.910 177.584 -0.135 0.000 1.181 77 A CA 2.001 53.750 52.037 -0.480 0.000 0.623 77 A CB -0.497 18.471 19.000 -0.054 0.000 0.818 77 A HN 0.262 nan 8.150 nan 0.000 0.443 78 A N -0.328 122.421 122.820 -0.119 0.000 1.930 78 A HA -0.079 4.241 4.320 0.000 0.000 0.217 78 A C 1.953 179.535 177.584 -0.003 0.000 1.175 78 A CA 2.001 54.021 52.037 -0.027 0.000 0.627 78 A CB -0.438 18.538 19.000 -0.039 0.000 0.815 78 A HN 0.551 nan 8.150 nan 0.000 0.443 79 E N -0.345 119.816 120.200 -0.066 0.000 2.058 79 E HA -0.226 4.124 4.350 0.000 0.000 0.194 79 E C 1.837 178.486 176.600 0.082 0.000 0.997 79 E CA 1.577 57.960 56.400 -0.028 0.000 0.801 79 E CB -0.505 29.144 29.700 -0.085 0.000 0.746 79 E HN 0.690 nan 8.360 nan 0.000 0.450 80 W N 1.546 122.806 121.300 -0.066 0.000 2.305 80 W HA -0.243 4.417 4.660 0.000 0.000 0.308 80 W C 0.918 177.567 176.519 0.217 0.000 1.226 80 W CA 2.174 59.611 57.345 0.153 0.000 1.253 80 W CB -0.395 29.196 29.460 0.218 0.000 1.146 80 W HN 0.152 nan 8.180 nan 0.000 0.507 81 D N -0.283 120.314 120.400 0.328 0.000 2.144 81 D HA -0.179 4.461 4.640 0.000 0.000 0.200 81 D C 2.254 178.608 176.300 0.089 0.000 0.978 81 D CA 1.213 55.342 54.000 0.216 0.000 0.833 81 D CB -0.587 40.316 40.800 0.172 0.000 0.961 81 D HN 0.211 nan 8.370 nan 0.000 0.470 82 R N 0.646 121.174 120.500 0.046 0.000 2.097 82 R HA -0.156 4.184 4.340 0.000 0.000 0.236 82 R C 1.995 178.263 176.300 -0.054 0.000 1.135 82 R CA 1.257 57.354 56.100 -0.006 0.000 0.934 82 R CB -0.391 29.899 30.300 -0.017 0.000 0.846 82 R HN 0.256 nan 8.270 nan 0.000 0.431 83 L N -1.675 119.483 121.223 -0.107 0.000 2.645 83 L HA 0.206 4.546 4.340 0.000 0.000 0.235 83 L C 0.160 176.749 176.870 -0.468 0.000 1.150 83 L CA 0.697 55.389 54.840 -0.245 0.000 0.911 83 L CB 0.126 42.019 42.059 -0.276 0.000 1.077 83 L HN 0.075 nan 8.230 nan 0.000 0.438 84 H N 1.517 120.454 119.070 -0.222 0.000 2.379 84 H HA 0.265 4.821 4.556 0.000 0.000 0.229 84 H C -1.740 173.543 175.328 -0.075 0.000 1.423 84 H CA -1.213 54.708 56.048 -0.212 0.000 1.375 84 H CB 0.953 30.494 29.762 -0.368 0.000 1.592 84 H HN 0.136 nan 8.280 nan 0.000 0.507 85 P HA -0.116 nan 4.420 nan 0.000 0.234 85 P C 1.038 178.359 177.300 0.035 0.000 1.162 85 P CA 0.377 63.477 63.100 -0.000 0.000 0.759 85 P CB 0.575 32.242 31.700 -0.054 0.000 0.813 86 V N -0.118 119.851 119.914 0.091 0.000 3.883 86 V HA -0.278 3.842 4.120 0.000 0.000 0.217 86 V C 0.731 176.895 176.094 0.117 0.000 0.472 86 V CA 1.101 63.466 62.300 0.109 0.000 0.955 86 V CB -2.816 29.060 31.823 0.089 0.000 1.038 86 V HN 0.589 nan 8.190 nan 0.000 1.215 87 H N 0.051 119.133 119.070 0.021 0.000 1.513 87 H HA -0.206 4.350 4.556 0.000 0.000 0.319 87 H C 1.296 176.633 175.328 0.014 0.000 0.750 87 H CA 1.526 57.579 56.048 0.009 0.000 1.080 87 H CB -0.727 29.037 29.762 0.003 0.000 1.444 87 H HN 2.047 nan 8.280 nan 0.000 0.233 88 A N 1.364 124.146 122.820 -0.064 0.000 3.141 88 A HA -0.059 4.261 4.320 0.000 0.000 0.242 88 A C 1.350 178.951 177.584 0.028 0.000 1.313 88 A CA 1.451 53.479 52.037 -0.015 0.000 1.060 88 A CB -1.680 17.344 19.000 0.041 0.000 1.153 88 A HN 2.245 nan 8.150 nan 0.000 0.847 89 G N -1.661 107.162 108.800 0.038 0.000 2.722 89 G HA2 0.203 4.163 3.960 0.000 0.000 0.686 89 G HA3 0.203 4.163 3.960 0.000 0.000 0.686 89 G C -1.601 173.335 174.900 0.061 0.000 1.282 89 G CA -0.012 45.115 45.100 0.046 0.000 0.817 89 G HN 1.237 nan 8.290 nan 0.000 0.605 90 P HA 0.274 nan 4.420 nan 0.000 0.225 90 P C 1.018 178.349 177.300 0.052 0.000 1.813 90 P CA -0.351 62.789 63.100 0.066 0.000 1.013 90 P CB -0.664 31.080 31.700 0.074 0.000 1.961 91 I N -1.280 119.318 120.570 0.047 0.000 2.821 91 I HA 0.302 4.472 4.170 0.000 0.000 0.294 91 I C 0.185 176.322 176.117 0.034 0.000 1.210 91 I CA -0.129 61.193 61.300 0.037 0.000 1.430 91 I CB -0.576 37.445 38.000 0.035 0.000 1.356 91 I HN 0.372 nan 8.210 nan 0.000 0.563 92 A N 5.145 127.982 122.820 0.028 0.000 2.302 92 A HA -0.035 4.285 4.320 0.000 0.000 0.634 92 A C -2.187 175.411 177.584 0.023 0.000 0.278 92 A CA -0.521 51.530 52.037 0.023 0.000 0.218 92 A CB -1.677 17.336 19.000 0.021 0.000 3.675 92 A HN 0.838 nan 8.150 nan 0.000 0.507 93 P HA 0.455 nan 4.420 nan 0.000 0.271 93 P C 0.978 178.285 177.300 0.011 0.000 1.233 93 P CA 1.140 64.250 63.100 0.017 0.000 0.764 93 P CB 0.839 32.547 31.700 0.014 0.000 0.825 94 G N 2.875 111.680 108.800 0.009 0.000 3.509 94 G HA2 -0.097 3.863 3.960 0.000 0.000 0.220 94 G HA3 -0.097 3.863 3.960 0.000 0.000 0.220 94 G C -0.047 174.851 174.900 -0.002 0.000 0.951 94 G CA -0.377 44.722 45.100 -0.000 0.000 0.844 94 G HN 0.661 nan 8.290 nan 0.000 0.568 95 Q N 0.519 120.326 119.800 0.012 0.000 2.293 95 Q HA 0.656 4.997 4.340 0.000 0.000 0.251 95 Q C 1.531 177.535 176.000 0.007 0.000 0.930 95 Q CA -0.399 55.414 55.803 0.017 0.000 0.893 95 Q CB 1.570 30.332 28.738 0.041 0.000 1.215 95 Q HN 0.204 nan 8.270 nan 0.000 0.425 96 M N 2.135 121.722 119.600 -0.022 0.000 2.260 96 M HA -0.235 4.245 4.480 0.000 0.000 0.261 96 M C 0.073 176.411 176.300 0.063 0.000 1.066 96 M CA 1.896 57.150 55.300 -0.077 0.000 1.082 96 M CB -0.168 32.315 32.600 -0.196 0.000 1.388 96 M HN 0.973 nan 8.290 nan 0.000 0.419 97 R N 0.749 121.322 120.500 0.121 0.000 1.430 97 R HA -0.213 4.127 4.340 0.000 0.000 0.469 97 R C -0.772 175.705 176.300 0.294 0.000 1.339 97 R CA 0.741 56.954 56.100 0.188 0.000 1.404 97 R CB -1.201 29.203 30.300 0.175 0.000 3.597 97 R HN 0.395 nan 8.270 nan 0.000 0.523 98 E N 3.603 123.929 120.200 0.210 0.000 2.316 98 E HA 0.295 4.645 4.350 0.000 0.000 0.275 98 E C -1.910 174.732 176.600 0.070 0.000 1.029 98 E CA -1.612 54.887 56.400 0.166 0.000 0.871 98 E CB 0.756 30.550 29.700 0.155 0.000 1.022 98 E HN 0.407 nan 8.360 nan 0.000 0.418 99 P HA 0.004 nan 4.420 nan 0.000 0.267 99 P C -0.766 176.390 177.300 -0.239 0.000 1.209 99 P CA 0.139 62.861 63.100 -0.629 0.000 0.763 99 P CB 0.684 31.597 31.700 -1.312 0.000 0.816 100 R N 1.947 122.333 120.500 -0.190 0.000 2.596 100 R HA 0.427 4.767 4.340 0.000 0.000 0.267 100 R C 1.856 178.066 176.300 -0.151 0.000 1.026 100 R CA -0.227 55.863 56.100 -0.016 0.000 1.087 100 R CB 0.503 30.826 30.300 0.039 0.000 1.132 100 R HN 0.509 nan 8.270 nan 0.000 0.531 101 G N 0.418 109.229 108.800 0.019 0.000 2.513 101 G HA2 -0.342 3.618 3.960 0.000 0.000 0.219 101 G HA3 -0.342 3.618 3.960 0.000 0.000 0.219 101 G C 1.230 176.126 174.900 -0.006 0.000 1.160 101 G CA 1.214 46.344 45.100 0.050 0.000 0.767 101 G HN 0.711 nan 8.290 nan 0.000 0.571 102 S N 0.812 116.499 115.700 -0.022 0.000 2.447 102 S HA -0.058 4.412 4.470 0.000 0.000 0.233 102 S C 1.671 176.201 174.600 -0.118 0.000 1.006 102 S CA 1.663 59.834 58.200 -0.048 0.000 0.957 102 S CB -0.177 63.016 63.200 -0.013 0.000 0.773 102 S HN 0.407 nan 8.310 nan 0.000 0.507 103 D N 1.964 122.270 120.400 -0.156 0.000 2.110 103 D HA 0.134 4.774 4.640 0.000 0.000 0.202 103 D C 1.844 177.930 176.300 -0.355 0.000 0.975 103 D CA 0.903 54.788 54.000 -0.192 0.000 0.839 103 D CB -0.340 40.325 40.800 -0.225 0.000 0.996 103 D HN 0.353 nan 8.370 nan 0.000 0.464 104 I N 0.972 121.223 120.570 -0.532 0.000 2.361 104 I HA -0.234 3.936 4.170 0.000 0.000 0.251 104 I C 2.179 177.818 176.117 -0.797 0.000 1.133 104 I CA 0.894 61.781 61.300 -0.689 0.000 1.413 104 I CB -0.252 37.174 38.000 -0.956 0.000 1.073 104 I HN -0.019 nan 8.210 nan 0.000 0.424 105 A N 0.064 122.450 122.820 -0.723 0.000 2.119 105 A HA 0.142 4.462 4.320 0.000 0.000 0.217 105 A C 2.039 179.121 177.584 -0.835 0.000 1.153 105 A CA 1.281 52.632 52.037 -1.144 0.000 0.692 105 A CB -0.508 18.284 19.000 -0.346 0.000 0.799 105 A HN 0.583 nan 8.150 nan 0.000 0.458 106 G N -2.052 106.483 108.800 -0.442 0.000 2.254 106 G HA2 -0.343 3.617 3.960 0.000 0.000 0.225 106 G HA3 -0.343 3.617 3.960 0.000 0.000 0.225 106 G C 1.267 176.109 174.900 -0.096 0.000 1.003 106 G CA 1.074 46.047 45.100 -0.211 0.000 0.622 106 G HN 0.952 nan 8.290 nan 0.000 0.507 107 T N -0.329 114.171 114.554 -0.091 0.000 2.788 107 T HA 0.052 4.402 4.350 0.000 0.000 0.268 107 T C 1.948 176.639 174.700 -0.014 0.000 1.044 107 T CA 2.465 64.545 62.100 -0.033 0.000 1.139 107 T CB -0.493 68.364 68.868 -0.019 0.000 0.867 107 T HN 1.323 nan 8.240 nan 0.000 0.454 108 T N 0.072 114.616 114.554 -0.016 0.000 3.331 108 T HA 0.484 4.834 4.350 0.000 0.000 0.282 108 T C 0.088 174.820 174.700 0.054 0.000 1.010 108 T CA -0.565 61.544 62.100 0.015 0.000 0.928 108 T CB -0.167 68.712 68.868 0.019 0.000 1.154 108 T HN 0.456 nan 8.240 nan 0.000 0.516 109 S N 0.681 116.415 115.700 0.057 0.000 2.538 109 S HA 0.687 5.157 4.470 0.000 0.000 0.288 109 S C -0.132 174.499 174.600 0.051 0.000 1.108 109 S CA -0.773 57.506 58.200 0.132 0.000 0.971 109 S CB 1.652 65.025 63.200 0.289 0.000 1.041 109 S HN 0.468 nan 8.310 nan 0.000 0.483 110 T N 1.005 115.561 114.554 0.003 0.000 2.913 110 T HA 0.351 4.701 4.350 0.000 0.000 0.287 110 T C 1.231 175.899 174.700 -0.054 0.000 1.008 110 T CA -1.039 61.040 62.100 -0.035 0.000 1.067 110 T CB 0.676 69.506 68.868 -0.063 0.000 0.996 110 T HN 0.610 nan 8.240 nan 0.000 0.513 111 L N 0.847 122.039 121.223 -0.051 0.000 2.051 111 L HA -0.171 4.169 4.340 0.000 0.000 0.214 111 L C 2.433 179.228 176.870 -0.125 0.000 1.076 111 L CA 2.038 56.840 54.840 -0.065 0.000 0.758 111 L CB -1.104 40.923 42.059 -0.054 0.000 0.890 111 L HN 0.744 nan 8.230 nan 0.000 0.433 112 Q N 0.048 119.758 119.800 -0.150 0.000 2.084 112 Q HA -0.208 4.132 4.340 0.000 0.000 0.202 112 Q C 2.007 177.844 176.000 -0.271 0.000 0.978 112 Q CA 1.582 57.266 55.803 -0.199 0.000 0.844 112 Q CB -0.299 28.336 28.738 -0.172 0.000 0.898 112 Q HN 0.642 nan 8.270 nan 0.000 0.426 113 E N 0.818 120.827 120.200 -0.318 0.000 2.038 113 E HA -0.225 4.125 4.350 0.000 0.000 0.195 113 E C 2.127 178.326 176.600 -0.669 0.000 1.000 113 E CA 1.146 57.168 56.400 -0.630 0.000 0.803 113 E CB -0.110 29.227 29.700 -0.605 0.000 0.750 113 E HN 0.470 nan 8.360 nan 0.000 0.448 114 Q N 0.136 119.834 119.800 -0.169 0.000 2.152 114 Q HA -0.197 4.143 4.340 0.000 0.000 0.206 114 Q C 2.281 178.300 176.000 0.032 0.000 0.985 114 Q CA 1.109 57.004 55.803 0.153 0.000 0.863 114 Q CB -0.107 28.698 28.738 0.112 0.000 0.904 114 Q HN 0.297 nan 8.270 nan 0.000 0.422 115 I N 0.387 120.894 120.570 -0.106 0.000 2.179 115 I HA -0.165 4.005 4.170 0.000 0.000 0.242 115 I C 2.407 178.455 176.117 -0.116 0.000 1.088 115 I CA 1.677 62.911 61.300 -0.109 0.000 1.357 115 I CB -1.850 36.036 38.000 -0.189 0.000 1.051 115 I HN 0.264 nan 8.210 nan 0.000 0.409 116 G N 0.409 109.056 108.800 -0.256 0.000 2.476 116 G HA2 -0.250 3.710 3.960 0.000 0.000 0.218 116 G HA3 -0.250 3.710 3.960 0.000 0.000 0.218 116 G C 1.487 176.251 174.900 -0.227 0.000 1.164 116 G CA 0.435 45.343 45.100 -0.319 0.000 0.768 116 G HN 0.306 nan 8.290 nan 0.000 0.560 117 W N 0.381 121.629 121.300 -0.087 0.000 2.388 117 W HA 0.157 4.817 4.660 0.000 0.000 0.294 117 W C 2.597 179.112 176.519 -0.007 0.000 1.212 117 W CA 0.522 57.833 57.345 -0.056 0.000 1.271 117 W CB -0.610 28.803 29.460 -0.077 0.000 1.126 117 W HN 0.225 nan 8.180 nan 0.000 0.535 118 M N 0.147 119.859 119.600 0.186 0.000 2.659 118 M HA -0.023 4.457 4.480 0.000 0.000 0.243 118 M C 0.349 176.701 176.300 0.087 0.000 1.111 118 M CA 1.104 56.472 55.300 0.113 0.000 1.070 118 M CB -0.343 32.301 32.600 0.072 0.000 1.525 118 M HN -0.167 nan 8.290 nan 0.000 0.517 119 T N -2.732 111.880 114.554 0.097 0.000 3.631 119 T HA 0.326 4.676 4.350 0.000 0.000 0.256 119 T C -0.755 174.047 174.700 0.169 0.000 1.187 119 T CA -0.644 61.510 62.100 0.090 0.000 1.667 119 T CB 0.154 69.049 68.868 0.045 0.000 0.804 119 T HN 0.276 nan 8.240 nan 0.000 0.639 120 H N 1.781 120.872 119.070 0.036 0.000 3.017 120 H HA 0.392 4.948 4.556 0.000 0.000 0.346 120 H C -1.024 174.333 175.328 0.048 0.000 1.286 120 H CA -0.795 55.276 56.048 0.038 0.000 1.120 120 H CB 2.004 31.800 29.762 0.057 0.000 1.860 120 H HN 0.499 nan 8.280 nan 0.000 0.542 121 N N 2.907 121.428 118.700 -0.299 0.000 2.439 121 N HA 0.221 4.961 4.740 0.000 0.000 0.243 121 N C -2.852 172.644 175.510 -0.024 0.000 1.088 121 N CA -1.324 51.634 53.050 -0.153 0.000 0.940 121 N CB 0.658 39.014 38.487 -0.218 0.000 1.180 121 N HN 0.198 nan 8.380 nan 0.000 0.505 122 P HA 0.335 nan 4.420 nan 0.000 0.292 122 P C -2.474 174.901 177.300 0.125 0.000 1.287 122 P CA -1.158 61.986 63.100 0.074 0.000 0.800 122 P CB 0.885 32.630 31.700 0.075 0.000 0.945 123 P HA 0.016 nan 4.420 nan 0.000 0.261 123 P C -0.364 177.009 177.300 0.123 0.000 1.203 123 P CA 0.424 63.601 63.100 0.128 0.000 0.767 123 P CB 0.386 32.137 31.700 0.085 0.000 0.785 124 I N 7.612 128.277 120.570 0.159 0.000 2.308 124 I HA 0.088 4.258 4.170 0.000 0.000 0.293 124 I C -1.411 174.729 176.117 0.038 0.000 1.078 124 I CA -2.462 58.894 61.300 0.094 0.000 1.292 124 I CB 0.903 38.936 38.000 0.056 0.000 1.423 124 I HN 0.173 nan 8.210 nan 0.000 0.493 125 P HA 0.001 nan 4.420 nan 0.000 0.232 125 P C 1.331 178.542 177.300 -0.147 0.000 1.738 125 P CA 0.029 63.102 63.100 -0.045 0.000 0.948 125 P CB -0.222 31.457 31.700 -0.035 0.000 1.943 126 V N -0.303 119.499 119.914 -0.185 0.000 2.313 126 V HA -0.252 3.868 4.120 0.000 0.000 0.253 126 V C 2.364 178.289 176.094 -0.282 0.000 1.070 126 V CA 2.472 64.565 62.300 -0.344 0.000 1.057 126 V CB -2.359 29.278 31.823 -0.310 0.000 0.653 126 V HN 0.288 nan 8.190 nan 0.000 0.450 127 G N -0.623 108.096 108.800 -0.134 0.000 2.402 127 G HA2 -0.221 3.739 3.960 0.000 0.000 0.216 127 G HA3 -0.221 3.739 3.960 0.000 0.000 0.216 127 G C 1.436 176.267 174.900 -0.114 0.000 1.162 127 G CA 0.881 45.938 45.100 -0.072 0.000 0.777 127 G HN 0.563 nan 8.290 nan 0.000 0.539 128 E N 0.459 120.578 120.200 -0.135 0.000 2.077 128 E HA -0.020 4.330 4.350 0.000 0.000 0.193 128 E C 2.499 178.976 176.600 -0.205 0.000 0.989 128 E CA 0.579 56.895 56.400 -0.139 0.000 0.800 128 E CB -0.270 29.373 29.700 -0.095 0.000 0.746 128 E HN 0.509 nan 8.360 nan 0.000 0.452 129 I N -0.284 120.101 120.570 -0.307 0.000 2.142 129 I HA -0.287 3.883 4.170 0.000 0.000 0.240 129 I C 2.113 177.738 176.117 -0.820 0.000 1.078 129 I CA 1.272 62.264 61.300 -0.513 0.000 1.343 129 I CB -0.381 37.205 38.000 -0.690 0.000 1.046 129 I HN 0.210 nan 8.210 nan 0.000 0.405 130 Y N 1.925 121.681 120.300 -0.907 0.000 2.207 130 Y HA -0.270 4.280 4.550 0.000 0.000 0.287 130 Y C 2.489 178.202 175.900 -0.313 0.000 1.156 130 Y CA 1.549 59.197 58.100 -0.753 0.000 1.182 130 Y CB -0.395 37.778 38.460 -0.477 0.000 0.979 130 Y HN 0.034 nan 8.280 nan 0.000 0.521 131 K N -0.017 120.224 120.400 -0.264 0.000 2.283 131 K HA -0.149 4.171 4.320 0.000 0.000 0.202 131 K C 2.121 178.674 176.600 -0.079 0.000 1.048 131 K CA 0.961 57.143 56.287 -0.175 0.000 0.948 131 K CB 0.029 32.434 32.500 -0.157 0.000 0.742 131 K HN 0.342 nan 8.250 nan 0.000 0.458 132 R N -0.566 119.871 120.500 -0.105 0.000 2.062 132 R HA -0.090 4.250 4.340 0.000 0.000 0.226 132 R C 2.094 178.498 176.300 0.173 0.000 1.125 132 R CA 1.310 57.429 56.100 0.032 0.000 0.966 132 R CB -0.304 30.027 30.300 0.052 0.000 0.861 132 R HN 0.250 nan 8.270 nan 0.000 0.433 133 W N 1.456 122.741 121.300 -0.026 0.000 2.335 133 W HA -0.100 4.560 4.660 0.000 0.000 0.311 133 W C 2.064 178.527 176.519 -0.092 0.000 1.213 133 W CA 0.347 57.677 57.345 -0.025 0.000 1.274 133 W CB -1.061 28.419 29.460 0.034 0.000 1.148 133 W HN 0.044 nan 8.180 nan 0.000 0.498 134 I N -0.081 120.504 120.570 0.024 0.000 2.163 134 I HA -0.344 3.826 4.170 0.000 0.000 0.243 134 I C 2.312 178.358 176.117 -0.119 0.000 1.085 134 I CA 1.553 62.769 61.300 -0.139 0.000 1.347 134 I CB -0.755 37.063 38.000 -0.303 0.000 1.044 134 I HN -0.149 nan 8.210 nan 0.000 0.408 135 I N 0.146 120.697 120.570 -0.033 0.000 2.264 135 I HA -0.316 3.854 4.170 0.000 0.000 0.248 135 I C 2.405 178.509 176.117 -0.022 0.000 1.111 135 I CA 1.314 62.604 61.300 -0.016 0.000 1.382 135 I CB -0.283 37.761 38.000 0.074 0.000 1.060 135 I HN 0.209 nan 8.210 nan 0.000 0.418 136 L N 0.664 121.900 121.223 0.023 0.000 2.131 136 L HA -0.125 4.215 4.340 0.000 0.000 0.210 136 L C 2.516 179.370 176.870 -0.026 0.000 1.092 136 L CA 1.979 56.829 54.840 0.017 0.000 0.759 136 L CB -1.229 40.861 42.059 0.053 0.000 0.903 136 L HN 0.229 nan 8.230 nan 0.000 0.435 137 G N -1.190 107.582 108.800 -0.047 0.000 2.394 137 G HA2 -0.161 3.799 3.960 0.000 0.000 0.215 137 G HA3 -0.161 3.799 3.960 0.000 0.000 0.215 137 G C 1.666 176.479 174.900 -0.144 0.000 1.165 137 G CA 0.491 45.542 45.100 -0.082 0.000 0.784 137 G HN 0.287 nan 8.290 nan 0.000 0.535 138 L N 1.388 122.493 121.223 -0.197 0.000 2.017 138 L HA -0.121 4.219 4.340 0.000 0.000 0.208 138 L C 2.818 179.565 176.870 -0.205 0.000 1.073 138 L CA 1.762 56.432 54.840 -0.283 0.000 0.745 138 L CB -0.584 41.297 42.059 -0.297 0.000 0.894 138 L HN 0.521 nan 8.230 nan 0.000 0.432 139 N N -1.135 117.496 118.700 -0.115 0.000 2.453 139 N HA -0.168 4.572 4.740 0.000 0.000 0.183 139 N C 1.636 177.113 175.510 -0.056 0.000 1.041 139 N CA 0.371 53.380 53.050 -0.069 0.000 0.900 139 N CB 0.045 38.514 38.487 -0.029 0.000 0.961 139 N HN 0.190 nan 8.380 nan 0.000 0.443 140 K N 0.992 121.356 120.400 -0.061 0.000 2.186 140 K HA 0.120 4.440 4.320 0.000 0.000 0.202 140 K C 1.940 178.524 176.600 -0.026 0.000 1.052 140 K CA 0.334 56.600 56.287 -0.034 0.000 0.965 140 K CB -0.088 32.393 32.500 -0.031 0.000 0.746 140 K HN 0.336 nan 8.250 nan 0.000 0.457 141 I N 0.585 121.114 120.570 -0.068 0.000 2.110 141 I HA -0.261 3.909 4.170 0.000 0.000 0.236 141 I C 2.225 178.334 176.117 -0.013 0.000 1.068 141 I CA 0.906 62.187 61.300 -0.031 0.000 1.333 141 I CB -0.553 37.328 38.000 -0.198 0.000 1.054 141 I HN -0.203 nan 8.210 nan 0.000 0.402 142 V N 1.142 120.987 119.914 -0.114 0.000 2.277 142 V HA -0.391 3.729 4.120 0.000 0.000 0.253 142 V C 2.641 178.723 176.094 -0.021 0.000 1.067 142 V CA 2.503 64.749 62.300 -0.089 0.000 1.047 142 V CB -0.988 30.788 31.823 -0.078 0.000 0.649 142 V HN 0.453 nan 8.190 nan 0.000 0.447 143 R N -0.152 120.345 120.500 -0.005 0.000 2.088 143 R HA -0.153 4.187 4.340 0.000 0.000 0.232 143 R C 1.731 178.060 176.300 0.048 0.000 1.136 143 R CA 2.092 58.202 56.100 0.017 0.000 0.926 143 R CB -0.234 30.072 30.300 0.011 0.000 0.837 143 R HN 0.429 nan 8.270 nan 0.000 0.429 144 M N 0.310 119.951 119.600 0.068 0.000 2.866 144 M HA 0.098 4.578 4.480 0.000 0.000 0.231 144 M C -1.263 175.165 176.300 0.214 0.000 1.302 144 M CA 0.194 55.555 55.300 0.101 0.000 1.083 144 M CB 0.624 33.266 32.600 0.071 0.000 1.499 144 M HN 0.248 nan 8.290 nan 0.000 0.451 145 Y N -1.438 118.881 120.300 0.032 0.000 1.916 145 Y HA 0.240 4.790 4.550 0.000 0.000 0.309 145 Y C -0.588 175.359 175.900 0.077 0.000 1.182 145 Y CA -0.561 57.574 58.100 0.059 0.000 1.772 145 Y CB -0.561 37.949 38.460 0.083 0.000 1.264 145 Y HN 0.074 nan 8.280 nan 0.000 0.373 146 S N 3.958 119.653 115.700 -0.009 0.000 5.768 146 S HA 0.365 4.835 4.470 0.000 0.000 0.129 146 S C -2.343 172.238 174.600 -0.032 0.000 1.124 146 S CA 0.809 58.937 58.200 -0.119 0.000 1.411 146 S CB -0.719 62.436 63.200 -0.075 0.000 1.995 146 S HN 0.647 nan 8.310 nan 0.000 0.565 147 P HA 0.451 nan 4.420 nan 0.000 0.306 147 P C 0.328 177.651 177.300 0.038 0.000 1.309 147 P CA 0.280 63.391 63.100 0.018 0.000 0.759 147 P CB 0.714 32.424 31.700 0.018 0.000 1.314 148 T N -2.495 112.077 114.554 0.030 0.000 3.401 148 T HA 0.276 4.626 4.350 0.000 0.000 0.225 148 T C 0.876 175.594 174.700 0.031 0.000 0.961 148 T CA 0.232 62.352 62.100 0.034 0.000 1.429 148 T CB -0.678 68.204 68.868 0.023 0.000 1.213 148 T HN 0.517 nan 8.240 nan 0.000 0.440 149 S N 0.294 116.008 115.700 0.022 0.000 2.873 149 S HA 0.465 4.935 4.470 0.000 0.000 0.303 149 S C -0.658 173.951 174.600 0.015 0.000 1.222 149 S CA -0.834 57.378 58.200 0.020 0.000 0.923 149 S CB 0.592 63.802 63.200 0.017 0.000 1.286 149 S HN 0.691 nan 8.310 nan 0.000 0.571 150 I N 1.588 122.166 120.570 0.013 0.000 2.382 150 I HA 0.307 4.477 4.170 0.000 0.000 0.297 150 I C -0.557 175.566 176.117 0.009 0.000 1.172 150 I CA 0.043 61.350 61.300 0.011 0.000 1.825 150 I CB -1.193 36.813 38.000 0.010 0.000 1.509 150 I HN 0.203 nan 8.210 nan 0.000 0.842 151 L N 0.000 121.228 121.223 0.009 0.000 2.949 151 L HA 0.000 4.340 4.340 0.000 0.000 0.249 151 L CA 0.000 54.844 54.840 0.007 0.000 0.813 151 L CB 0.000 42.063 42.059 0.007 0.000 0.961 151 L HN 0.000 nan 8.230 nan 0.000 0.502