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 1a96_1_A DATA FIRST_RESID 3 DATA SEQUENCE EKYIVTWDML QIHARKLASR LMPSEQWKGI IAVSRGGLVP GALLARELGI DATA SEQUENCE RHVDTVCISS YXXXNQRELK VLKRAEGDGE GFIVIDDLVD TGGTAVAIRE DATA SEQUENCE MYPKAHFVTI FAKPAGRPLV DDYVVDIPQD TWIEQPWDMG VVFVPPIS 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.655 176.600 0.092 0.000 1.382 3 E CA 0.000 56.431 56.400 0.051 0.000 0.976 3 E CB 0.000 29.728 29.700 0.046 0.000 0.812 4 K N 0.496 120.951 120.400 0.091 0.000 2.345 4 K HA 0.754 5.074 4.320 -0.000 0.000 0.255 4 K C -1.257 175.407 176.600 0.106 0.000 0.934 4 K CA -0.774 55.593 56.287 0.134 0.000 0.801 4 K CB 1.500 34.072 32.500 0.120 0.000 1.137 4 K HN 1.319 nan 8.250 nan 0.000 0.424 5 Y N 3.119 123.379 120.300 -0.066 0.000 2.454 5 Y HA 0.464 5.013 4.550 -0.000 0.000 0.345 5 Y C -0.120 175.673 175.900 -0.178 0.000 0.970 5 Y CA -1.318 56.700 58.100 -0.137 0.000 1.204 5 Y CB 0.270 38.598 38.460 -0.220 0.000 1.122 5 Y HN 0.581 nan 8.280 nan 0.000 0.514 6 I N 7.046 127.367 120.570 -0.415 0.000 2.452 6 I HA 0.161 4.331 4.170 -0.000 0.000 0.287 6 I C -0.665 175.158 176.117 -0.489 0.000 1.079 6 I CA -0.431 60.649 61.300 -0.367 0.000 1.387 6 I CB 0.532 38.383 38.000 -0.248 0.000 1.404 6 I HN 0.259 nan 8.210 nan 0.000 0.522 7 V N 5.550 125.234 119.914 -0.384 0.000 2.378 7 V HA 0.276 4.396 4.120 -0.000 0.000 0.288 7 V C 0.427 176.343 176.094 -0.297 0.000 1.016 7 V CA -0.637 61.487 62.300 -0.293 0.000 0.840 7 V CB 1.543 33.238 31.823 -0.212 0.000 0.994 7 V HN 0.858 nan 8.190 nan 0.000 0.431 8 T N -0.033 114.401 114.554 -0.200 0.000 2.902 8 T HA 0.285 4.635 4.350 -0.000 0.000 0.280 8 T C 0.801 175.438 174.700 -0.104 0.000 0.992 8 T CA -0.380 61.620 62.100 -0.168 0.000 1.015 8 T CB 1.036 69.871 68.868 -0.054 0.000 1.044 8 T HN 0.533 nan 8.240 nan 0.000 0.520 9 W N 0.458 121.746 121.300 -0.020 0.000 2.321 9 W HA -0.090 4.570 4.660 -0.000 0.000 0.306 9 W C 2.089 178.607 176.519 -0.001 0.000 1.217 9 W CA 1.125 58.479 57.345 0.015 0.000 1.257 9 W CB -0.392 29.088 29.460 0.033 0.000 1.145 9 W HN 0.727 nan 8.180 nan 0.000 0.509 10 D N -0.417 120.110 120.400 0.211 0.000 2.104 10 D HA -0.194 4.446 4.640 -0.000 0.000 0.194 10 D C 2.123 178.423 176.300 0.001 0.000 0.994 10 D CA 1.533 55.588 54.000 0.090 0.000 0.830 10 D CB -0.511 40.320 40.800 0.052 0.000 0.959 10 D HN 0.072 nan 8.370 nan 0.000 0.452 11 M N 0.068 119.642 119.600 -0.043 0.000 2.175 11 M HA -0.053 4.427 4.480 -0.000 0.000 0.264 11 M C 2.301 178.437 176.300 -0.272 0.000 1.063 11 M CA 0.547 55.735 55.300 -0.187 0.000 1.119 11 M CB -0.982 31.550 32.600 -0.113 0.000 1.377 11 M HN 0.047 nan 8.290 nan 0.000 0.415 12 L N 0.683 121.892 121.223 -0.022 0.000 2.046 12 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 12 L C 2.502 179.407 176.870 0.060 0.000 1.077 12 L CA 1.908 56.802 54.840 0.090 0.000 0.747 12 L CB -0.770 41.373 42.059 0.140 0.000 0.896 12 L HN 0.394 nan 8.230 nan 0.000 0.432 13 Q N -0.673 119.169 119.800 0.069 0.000 2.167 13 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 13 Q C 2.252 178.249 176.000 -0.005 0.000 0.970 13 Q CA 1.785 57.628 55.803 0.066 0.000 0.855 13 Q CB -0.129 28.662 28.738 0.089 0.000 0.911 13 Q HN 0.657 nan 8.270 nan 0.000 0.438 14 I N 0.228 120.741 120.570 -0.095 0.000 2.252 14 I HA -0.287 3.883 4.170 -0.000 0.000 0.245 14 I C 1.988 178.056 176.117 -0.081 0.000 1.102 14 I CA 0.905 62.131 61.300 -0.123 0.000 1.385 14 I CB -0.318 37.557 38.000 -0.209 0.000 1.064 14 I HN 0.318 nan 8.210 nan 0.000 0.414 15 H N 0.564 119.623 119.070 -0.017 0.000 2.395 15 H HA 0.034 4.590 4.556 -0.000 0.000 0.299 15 H C 2.339 177.620 175.328 -0.078 0.000 1.070 15 H CA 1.277 57.279 56.048 -0.077 0.000 1.356 15 H CB -0.405 29.255 29.762 -0.171 0.000 1.401 15 H HN 0.321 nan 8.280 nan 0.000 0.524 16 A N 1.323 124.182 122.820 0.065 0.000 1.933 16 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 16 A C 2.475 180.071 177.584 0.019 0.000 1.175 16 A CA 1.238 53.295 52.037 0.033 0.000 0.628 16 A CB -0.329 18.703 19.000 0.054 0.000 0.814 16 A HN 0.288 nan 8.150 nan 0.000 0.444 17 R N -0.810 119.703 120.500 0.021 0.000 2.115 17 R HA -0.098 4.242 4.340 -0.000 0.000 0.230 17 R C 2.223 178.531 176.300 0.012 0.000 1.111 17 R CA 1.481 57.590 56.100 0.015 0.000 0.976 17 R CB -0.163 30.144 30.300 0.012 0.000 0.870 17 R HN 0.474 nan 8.270 nan 0.000 0.445 18 K N 1.018 121.428 120.400 0.017 0.000 2.057 18 K HA -0.128 4.192 4.320 -0.000 0.000 0.206 18 K C 1.819 178.414 176.600 -0.009 0.000 1.050 18 K CA 0.996 57.288 56.287 0.009 0.000 0.935 18 K CB -0.253 32.261 32.500 0.023 0.000 0.715 18 K HN 0.020 nan 8.250 nan 0.000 0.439 19 L N 0.345 121.558 121.223 -0.018 0.000 2.156 19 L HA 0.101 4.441 4.340 -0.000 0.000 0.208 19 L C 2.035 178.898 176.870 -0.010 0.000 1.095 19 L CA 1.886 56.707 54.840 -0.032 0.000 0.770 19 L CB -0.800 41.226 42.059 -0.054 0.000 0.914 19 L HN 0.239 nan 8.230 nan 0.000 0.439 20 A N -0.866 121.952 122.820 -0.003 0.000 1.933 20 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 20 A C 2.464 180.066 177.584 0.029 0.000 1.175 20 A CA 1.887 53.929 52.037 0.009 0.000 0.628 20 A CB -1.036 17.970 19.000 0.010 0.000 0.814 20 A HN 0.644 nan 8.150 nan 0.000 0.444 21 S N -0.141 115.572 115.700 0.022 0.000 2.423 21 S HA -0.137 4.333 4.470 -0.000 0.000 0.231 21 S C 1.831 176.452 174.600 0.034 0.000 1.014 21 S CA 1.085 59.300 58.200 0.026 0.000 0.965 21 S CB -0.408 62.800 63.200 0.014 0.000 0.785 21 S HN 0.640 nan 8.310 nan 0.000 0.495 22 R N 0.525 121.045 120.500 0.034 0.000 2.240 22 R HA 0.297 4.637 4.340 -0.000 0.000 0.203 22 R C 1.355 177.713 176.300 0.096 0.000 1.011 22 R CA 0.544 56.672 56.100 0.047 0.000 1.007 22 R CB -0.350 29.968 30.300 0.030 0.000 0.911 22 R HN 0.428 nan 8.270 nan 0.000 0.468 23 L N 0.429 121.726 121.223 0.124 0.000 2.611 23 L HA 0.156 4.496 4.340 -0.000 0.000 0.229 23 L C 0.414 177.487 176.870 0.338 0.000 1.137 23 L CA -0.173 54.825 54.840 0.264 0.000 0.901 23 L CB 0.029 42.168 42.059 0.134 0.000 1.098 23 L HN 0.071 nan 8.230 nan 0.000 0.456 24 M N 1.689 121.384 119.600 0.158 0.000 2.242 24 M HA 0.263 4.743 4.480 -0.000 0.000 0.344 24 M C -2.022 174.295 176.300 0.029 0.000 1.140 24 M CA -1.802 53.554 55.300 0.094 0.000 1.160 24 M CB 0.235 32.865 32.600 0.050 0.000 1.491 24 M HN -0.167 nan 8.290 nan 0.000 0.459 25 P HA 0.185 nan 4.420 nan 0.000 0.278 25 P C 0.319 177.611 177.300 -0.014 0.000 1.238 25 P CA -0.196 62.888 63.100 -0.026 0.000 0.794 25 P CB 0.439 32.097 31.700 -0.069 0.000 0.955 26 S N 1.032 116.766 115.700 0.057 0.000 2.447 26 S HA -0.160 4.310 4.470 -0.000 0.000 0.233 26 S C 1.396 176.019 174.600 0.039 0.000 1.006 26 S CA 0.884 59.176 58.200 0.154 0.000 0.957 26 S CB -0.701 62.572 63.200 0.123 0.000 0.773 26 S HN 0.384 nan 8.310 nan 0.000 0.507 27 E N 2.245 122.409 120.200 -0.059 0.000 2.209 27 E HA -0.197 4.153 4.350 -0.000 0.000 0.196 27 E C 2.202 178.683 176.600 -0.200 0.000 0.993 27 E CA 1.525 57.865 56.400 -0.100 0.000 0.819 27 E CB -0.491 29.154 29.700 -0.092 0.000 0.745 27 E HN 0.981 nan 8.360 nan 0.000 0.477 28 Q N -0.891 118.675 119.800 -0.391 0.000 2.488 28 Q HA -0.080 4.260 4.340 -0.000 0.000 0.211 28 Q C -0.230 175.359 176.000 -0.686 0.000 0.967 28 Q CA 0.328 55.765 55.803 -0.610 0.000 0.926 28 Q CB -0.109 28.109 28.738 -0.866 0.000 0.992 28 Q HN 0.253 nan 8.270 nan 0.000 0.506 29 W N 0.129 121.355 121.300 -0.123 0.000 2.478 29 W HA 0.534 5.194 4.660 -0.000 0.000 0.318 29 W C 0.967 177.328 176.519 -0.264 0.000 1.062 29 W CA -0.509 56.728 57.345 -0.180 0.000 1.210 29 W CB 1.488 30.860 29.460 -0.148 0.000 1.325 29 W HN -0.116 nan 8.180 nan 0.000 0.496 30 K N 2.102 122.390 120.400 -0.185 0.000 2.186 30 K HA 0.525 4.845 4.320 -0.000 0.000 0.202 30 K C 0.790 176.977 176.600 -0.687 0.000 1.052 30 K CA 1.146 57.166 56.287 -0.445 0.000 0.965 30 K CB -0.157 32.017 32.500 -0.543 0.000 0.746 30 K HN 0.790 nan 8.250 nan 0.000 0.457 31 G N -1.385 106.886 108.800 -0.881 0.000 2.430 31 G HA2 0.497 4.457 3.960 -0.000 0.000 0.300 31 G HA3 0.497 4.457 3.960 -0.000 0.000 0.300 31 G C -1.814 172.946 174.900 -0.233 0.000 1.330 31 G CA -0.502 44.265 45.100 -0.554 0.000 0.813 31 G HN 0.179 nan 8.290 nan 0.000 0.487 32 I N 0.364 121.004 120.570 0.116 0.000 2.545 32 I HA 0.484 4.654 4.170 -0.000 0.000 0.292 32 I C -0.697 175.551 176.117 0.219 0.000 1.040 32 I CA -0.788 60.590 61.300 0.128 0.000 1.068 32 I CB 2.272 40.286 38.000 0.023 0.000 1.251 32 I HN 0.231 nan 8.210 nan 0.000 0.424 33 I N 5.259 125.906 120.570 0.128 0.000 2.390 33 I HA 0.444 4.614 4.170 -0.000 0.000 0.283 33 I C 0.199 176.308 176.117 -0.013 0.000 1.016 33 I CA -0.435 60.866 61.300 0.002 0.000 1.151 33 I CB 1.664 39.524 38.000 -0.234 0.000 1.293 33 I HN 0.589 nan 8.210 nan 0.000 0.458 34 A N 6.535 129.355 122.820 0.000 0.000 2.301 34 A HA 0.598 4.918 4.320 -0.000 0.000 0.298 34 A C -0.188 177.400 177.584 0.008 0.000 1.185 34 A CA -0.416 51.625 52.037 0.006 0.000 0.830 34 A CB 0.785 19.782 19.000 -0.005 0.000 1.112 34 A HN 0.468 nan 8.150 nan 0.000 0.508 35 V N 3.141 123.075 119.914 0.034 0.000 2.405 35 V HA 0.186 4.306 4.120 -0.000 0.000 0.264 35 V C 1.028 177.128 176.094 0.010 0.000 1.048 35 V CA -0.058 62.267 62.300 0.041 0.000 0.966 35 V CB 0.789 32.665 31.823 0.089 0.000 1.015 35 V HN 0.926 nan 8.190 nan 0.000 0.477 36 S N 4.870 120.569 115.700 -0.003 0.000 2.549 36 S HA 0.260 4.730 4.470 -0.000 0.000 0.279 36 S C 1.159 175.748 174.600 -0.018 0.000 1.321 36 S CA -0.280 57.903 58.200 -0.028 0.000 1.054 36 S CB 0.395 63.582 63.200 -0.023 0.000 0.899 36 S HN 0.738 nan 8.310 nan 0.000 0.497 37 R N 3.087 123.560 120.500 -0.045 0.000 2.282 37 R HA 0.159 4.498 4.340 -0.000 0.000 0.195 37 R C 2.392 178.555 176.300 -0.229 0.000 0.909 37 R CA 0.547 56.570 56.100 -0.129 0.000 1.039 37 R CB -0.413 29.799 30.300 -0.146 0.000 1.015 37 R HN 0.754 nan 8.270 nan 0.000 0.513 38 G N 0.818 109.545 108.800 -0.121 0.000 2.469 38 G HA2 -0.259 3.700 3.960 -0.000 0.000 0.220 38 G HA3 -0.259 3.700 3.960 -0.000 0.000 0.220 38 G C 1.318 176.164 174.900 -0.091 0.000 1.136 38 G CA 1.057 46.110 45.100 -0.078 0.000 0.759 38 G HN 0.439 nan 8.290 nan 0.000 0.562 39 G N 0.036 108.812 108.800 -0.041 0.000 2.813 39 G HA2 0.161 4.121 3.960 -0.000 0.000 0.209 39 G HA3 0.161 4.121 3.960 -0.000 0.000 0.209 39 G C 1.639 176.507 174.900 -0.053 0.000 1.150 39 G CA 0.098 45.193 45.100 -0.009 0.000 0.785 39 G HN 0.417 nan 8.290 nan 0.000 0.535 40 L N 0.207 121.353 121.223 -0.128 0.000 1.970 40 L HA -0.141 4.199 4.340 -0.000 0.000 0.212 40 L C 2.916 179.740 176.870 -0.076 0.000 1.071 40 L CA 0.992 55.765 54.840 -0.113 0.000 0.751 40 L CB -0.721 41.244 42.059 -0.157 0.000 0.889 40 L HN 0.091 nan 8.230 nan 0.000 0.432 41 V N -0.243 119.601 119.914 -0.117 0.000 2.295 41 V HA -0.159 3.961 4.120 -0.000 0.000 0.246 41 V C -0.180 175.982 176.094 0.113 0.000 1.049 41 V CA 1.973 64.307 62.300 0.056 0.000 1.024 41 V CB -1.580 30.378 31.823 0.224 0.000 0.648 41 V HN 0.311 nan 8.190 nan 0.000 0.447 42 P HA -0.094 nan 4.420 nan 0.000 0.217 42 P C 1.705 179.033 177.300 0.047 0.000 1.150 42 P CA 1.756 64.918 63.100 0.103 0.000 0.832 42 P CB -0.287 31.473 31.700 0.099 0.000 0.787 43 G N 0.052 108.866 108.800 0.023 0.000 2.408 43 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.217 43 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.217 43 G C 1.618 176.525 174.900 0.011 0.000 1.150 43 G CA 0.843 45.946 45.100 0.006 0.000 0.776 43 G HN 0.298 nan 8.290 nan 0.000 0.542 44 A N 0.510 123.342 122.820 0.021 0.000 1.930 44 A HA 0.144 4.464 4.320 -0.000 0.000 0.217 44 A C 2.405 180.007 177.584 0.029 0.000 1.175 44 A CA 1.107 53.157 52.037 0.022 0.000 0.627 44 A CB -0.315 18.701 19.000 0.025 0.000 0.815 44 A HN 0.357 nan 8.150 nan 0.000 0.443 45 L N -0.706 120.544 121.223 0.046 0.000 2.109 45 L HA -0.112 4.228 4.340 -0.000 0.000 0.207 45 L C 2.467 179.352 176.870 0.025 0.000 1.086 45 L CA 0.777 55.645 54.840 0.047 0.000 0.760 45 L CB -0.500 41.604 42.059 0.075 0.000 0.910 45 L HN 0.350 nan 8.230 nan 0.000 0.437 46 L N -0.334 120.896 121.223 0.012 0.000 2.093 46 L HA -0.136 4.204 4.340 -0.000 0.000 0.208 46 L C 2.892 179.757 176.870 -0.007 0.000 1.085 46 L CA 0.992 55.827 54.840 -0.009 0.000 0.755 46 L CB -0.725 41.310 42.059 -0.041 0.000 0.904 46 L HN 0.234 nan 8.230 nan 0.000 0.435 47 A N -0.081 122.738 122.820 -0.001 0.000 1.933 47 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 47 A C 2.482 180.074 177.584 0.012 0.000 1.175 47 A CA 1.398 53.438 52.037 0.006 0.000 0.628 47 A CB -0.491 18.516 19.000 0.011 0.000 0.814 47 A HN 0.247 nan 8.150 nan 0.000 0.444 48 R N -0.192 120.316 120.500 0.013 0.000 2.062 48 R HA -0.092 4.248 4.340 -0.000 0.000 0.229 48 R C 1.688 177.996 176.300 0.015 0.000 1.128 48 R CA 1.625 57.732 56.100 0.013 0.000 0.960 48 R CB -0.374 29.934 30.300 0.013 0.000 0.855 48 R HN 0.493 nan 8.270 nan 0.000 0.432 49 E N 0.776 120.985 120.200 0.015 0.000 2.072 49 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 49 E C 2.092 178.706 176.600 0.023 0.000 0.985 49 E CA 0.893 57.303 56.400 0.017 0.000 0.801 49 E CB -0.127 29.583 29.700 0.017 0.000 0.750 49 E HN 0.371 nan 8.360 nan 0.000 0.452 50 L N -0.608 120.630 121.223 0.025 0.000 2.446 50 L HA 0.141 4.481 4.340 -0.000 0.000 0.219 50 L C 1.293 178.188 176.870 0.042 0.000 1.116 50 L CA 0.486 55.352 54.840 0.044 0.000 0.844 50 L CB -0.110 41.981 42.059 0.054 0.000 0.970 50 L HN 0.228 nan 8.230 nan 0.000 0.457 51 G N 1.206 110.023 108.800 0.028 0.000 2.147 51 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.244 51 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.244 51 G C 0.148 175.065 174.900 0.029 0.000 1.005 51 G CA -0.210 44.905 45.100 0.025 0.000 0.713 51 G HN 0.280 nan 8.290 nan 0.000 0.515 52 I N -0.184 120.405 120.570 0.031 0.000 2.371 52 I HA 0.324 4.494 4.170 -0.000 0.000 0.290 52 I C 1.578 177.719 176.117 0.040 0.000 1.028 52 I CA -0.491 60.830 61.300 0.035 0.000 1.345 52 I CB 1.121 39.137 38.000 0.027 0.000 1.407 52 I HN 0.084 nan 8.210 nan 0.000 0.501 53 R N 2.425 122.957 120.500 0.054 0.000 2.335 53 R HA 0.068 4.407 4.340 -0.000 0.000 0.210 53 R C 0.307 176.651 176.300 0.073 0.000 0.892 53 R CA -0.116 56.014 56.100 0.050 0.000 1.048 53 R CB 0.150 30.472 30.300 0.038 0.000 1.067 53 R HN 0.545 nan 8.270 nan 0.000 0.524 54 H N 1.198 120.274 119.070 0.010 0.000 3.008 54 H HA 0.243 4.799 4.556 -0.000 0.000 0.268 54 H C -1.106 174.258 175.328 0.060 0.000 1.323 54 H CA -0.301 55.770 56.048 0.039 0.000 1.401 54 H CB 0.222 30.003 29.762 0.032 0.000 1.556 54 H HN -0.208 nan 8.280 nan 0.000 0.502 55 V N 5.268 125.209 119.914 0.044 0.000 2.384 55 V HA 0.211 4.331 4.120 -0.000 0.000 0.287 55 V C -0.058 176.046 176.094 0.016 0.000 1.020 55 V CA -0.684 61.658 62.300 0.070 0.000 0.850 55 V CB 1.421 33.260 31.823 0.027 0.000 0.987 55 V HN 0.755 nan 8.190 nan 0.000 0.436 56 D N 2.316 122.766 120.400 0.082 0.000 2.553 56 D HA 0.800 5.440 4.640 -0.000 0.000 0.249 56 D C -0.210 176.094 176.300 0.007 0.000 1.062 56 D CA -0.018 53.997 54.000 0.026 0.000 1.085 56 D CB 2.670 43.505 40.800 0.057 0.000 1.350 56 D HN 0.696 nan 8.370 nan 0.000 0.575 57 T N -2.786 111.762 114.554 -0.009 0.000 2.865 57 T HA 0.644 4.994 4.350 -0.000 0.000 0.294 57 T C -1.224 173.477 174.700 0.002 0.000 1.119 57 T CA -0.857 61.237 62.100 -0.010 0.000 1.007 57 T CB 1.355 70.218 68.868 -0.009 0.000 1.225 57 T HN 0.168 nan 8.240 nan 0.000 0.515 58 V N 0.831 120.756 119.914 0.018 0.000 2.524 58 V HA 0.548 4.668 4.120 -0.000 0.000 0.297 58 V C -1.099 175.018 176.094 0.037 0.000 1.035 58 V CA -0.698 61.636 62.300 0.056 0.000 0.867 58 V CB 0.346 32.248 31.823 0.133 0.000 1.004 58 V HN 1.301 nan 8.190 nan 0.000 0.426 59 C N 7.651 126.967 119.300 0.027 0.000 2.295 59 C HA 0.714 5.174 4.460 -0.000 0.000 0.331 59 C C 0.011 175.010 174.990 0.015 0.000 1.280 59 C CA -0.738 58.290 59.018 0.016 0.000 1.746 59 C CB -0.101 27.644 27.740 0.008 0.000 2.328 59 C HN 0.761 nan 8.230 nan 0.000 0.521 60 I N 2.640 123.219 120.570 0.014 0.000 2.582 60 I HA 0.620 4.790 4.170 -0.000 0.000 0.292 60 I C 0.309 176.434 176.117 0.013 0.000 1.066 60 I CA 0.218 61.524 61.300 0.010 0.000 1.053 60 I CB 1.818 39.822 38.000 0.008 0.000 1.241 60 I HN 0.826 nan 8.210 nan 0.000 0.421 61 S N 2.863 118.570 115.700 0.010 0.000 2.689 61 S HA 0.937 5.407 4.470 -0.000 0.000 0.306 61 S C -0.251 174.356 174.600 0.013 0.000 1.104 61 S CA -0.433 57.776 58.200 0.014 0.000 0.973 61 S CB 1.539 64.746 63.200 0.012 0.000 1.121 61 S HN 0.755 nan 8.310 nan 0.000 0.523 62 S N -0.930 114.780 115.700 0.017 0.000 2.482 62 S HA 0.882 5.352 4.470 -0.000 0.000 0.303 62 S C -0.289 174.319 174.600 0.012 0.000 1.091 62 S CA -0.374 57.835 58.200 0.015 0.000 1.057 62 S CB -0.020 63.193 63.200 0.021 0.000 1.031 62 S HN 2.048 nan 8.310 nan 0.000 0.485 68 Q N 0.147 119.948 119.800 0.001 0.000 2.193 68 Q HA 0.831 5.171 4.340 -0.000 0.000 0.246 68 Q C -0.349 175.652 176.000 0.003 0.000 0.959 68 Q CA -0.458 55.346 55.803 0.002 0.000 0.904 68 Q CB 0.952 29.690 28.738 -0.000 0.000 1.238 68 Q HN 0.872 nan 8.270 nan 0.000 0.469 69 R N -0.085 120.417 120.500 0.004 0.000 2.393 69 R HA 0.575 4.915 4.340 -0.000 0.000 0.310 69 R C -0.623 175.678 176.300 0.002 0.000 0.968 69 R CA 0.661 56.765 56.100 0.006 0.000 0.867 69 R CB 1.262 31.568 30.300 0.010 0.000 1.124 69 R HN 0.897 nan 8.270 nan 0.000 0.450 70 E N 4.621 124.822 120.200 0.002 0.000 2.187 70 E HA 0.416 4.766 4.350 -0.000 0.000 0.268 70 E C -0.827 175.772 176.600 -0.002 0.000 0.896 70 E CA -0.736 55.663 56.400 -0.002 0.000 0.766 70 E CB 1.084 30.782 29.700 -0.003 0.000 1.142 70 E HN 0.577 nan 8.360 nan 0.000 0.408 71 L N 1.398 122.618 121.223 -0.007 0.000 2.290 71 L HA 0.675 5.015 4.340 -0.000 0.000 0.284 71 L C 0.709 177.572 176.870 -0.011 0.000 1.078 71 L CA -0.765 54.071 54.840 -0.008 0.000 0.815 71 L CB 1.045 43.096 42.059 -0.014 0.000 1.162 71 L HN 0.755 nan 8.230 nan 0.000 0.435 72 K N 3.053 123.449 120.400 -0.007 0.000 2.358 72 K HA 0.738 5.058 4.320 -0.000 0.000 0.260 72 K C -0.365 176.231 176.600 -0.008 0.000 0.956 72 K CA -0.351 55.931 56.287 -0.008 0.000 0.834 72 K CB 1.333 33.831 32.500 -0.003 0.000 1.102 72 K HN 0.559 nan 8.250 nan 0.000 0.431 73 V N 4.024 123.929 119.914 -0.014 0.000 2.370 73 V HA 0.344 4.464 4.120 -0.000 0.000 0.257 73 V C 1.189 177.279 176.094 -0.006 0.000 1.064 73 V CA -0.178 62.115 62.300 -0.012 0.000 0.975 73 V CB -0.357 31.451 31.823 -0.025 0.000 1.067 73 V HN 0.877 nan 8.190 nan 0.000 0.485 74 L N 2.691 123.915 121.223 0.000 0.000 2.044 74 L HA 0.127 4.467 4.340 -0.000 0.000 0.205 74 L C 1.359 178.230 176.870 0.003 0.000 1.075 74 L CA 1.214 56.054 54.840 0.002 0.000 0.747 74 L CB -0.123 41.938 42.059 0.004 0.000 0.903 74 L HN 0.687 nan 8.230 nan 0.000 0.435 75 K N 0.202 120.606 120.400 0.007 0.000 2.464 75 K HA 0.413 4.733 4.320 -0.000 0.000 0.253 75 K C -1.466 175.148 176.600 0.023 0.000 0.933 75 K CA -0.550 55.743 56.287 0.011 0.000 0.801 75 K CB 2.668 35.174 32.500 0.009 0.000 1.271 75 K HN -0.083 nan 8.250 nan 0.000 0.430 76 R N 1.849 122.366 120.500 0.027 0.000 2.686 76 R HA 0.584 4.924 4.340 -0.000 0.000 0.286 76 R C -1.243 175.100 176.300 0.071 0.000 0.969 76 R CA -0.554 55.580 56.100 0.056 0.000 0.898 76 R CB 1.898 32.211 30.300 0.022 0.000 1.183 76 R HN 0.695 nan 8.270 nan 0.000 0.456 77 A N 3.395 126.295 122.820 0.134 0.000 2.331 77 A HA 0.281 4.601 4.320 -0.000 0.000 0.283 77 A C -0.297 177.353 177.584 0.109 0.000 1.142 77 A CA -0.498 51.580 52.037 0.068 0.000 0.812 77 A CB 0.524 19.491 19.000 -0.054 0.000 1.074 77 A HN 0.816 nan 8.150 nan 0.000 0.497 78 E N 0.715 120.934 120.200 0.032 0.000 2.404 78 E HA 0.416 4.766 4.350 -0.000 0.000 0.261 78 E C 0.750 177.349 176.600 -0.001 0.000 1.074 78 E CA 1.055 57.470 56.400 0.026 0.000 0.917 78 E CB 0.515 30.227 29.700 0.020 0.000 0.965 78 E HN 1.347 nan 8.360 nan 0.000 0.433 79 G N 2.074 110.888 108.800 0.024 0.000 2.655 79 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.680 79 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.680 79 G C -0.282 174.674 174.900 0.094 0.000 1.302 79 G CA -0.112 45.001 45.100 0.022 0.000 0.872 79 G HN 0.699 nan 8.290 nan 0.000 0.540 80 D N -0.976 119.481 120.400 0.095 0.000 2.363 80 D HA 0.437 5.077 4.640 -0.000 0.000 0.214 80 D C 1.718 178.157 176.300 0.232 0.000 1.093 80 D CA 1.025 55.101 54.000 0.126 0.000 0.837 80 D CB 0.042 40.882 40.800 0.066 0.000 0.948 80 D HN 2.254 nan 8.370 nan 0.000 0.507 81 G N 0.651 109.564 108.800 0.188 0.000 2.141 81 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.242 81 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.242 81 G C -0.044 175.031 174.900 0.291 0.000 0.982 81 G CA 0.059 45.245 45.100 0.143 0.000 0.662 81 G HN 0.541 nan 8.290 nan 0.000 0.527 82 E N 0.336 120.695 120.200 0.266 0.000 2.406 82 E HA 0.401 4.751 4.350 -0.000 0.000 0.258 82 E C 1.530 178.343 176.600 0.356 0.000 1.043 82 E CA 0.860 57.419 56.400 0.265 0.000 0.929 82 E CB -0.380 29.425 29.700 0.174 0.000 0.969 82 E HN 1.528 nan 8.360 nan 0.000 0.462 83 G N 3.853 112.841 108.800 0.314 0.000 2.143 83 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.249 83 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.249 83 G C -0.281 174.794 174.900 0.291 0.000 0.981 83 G CA 0.130 45.381 45.100 0.253 0.000 0.665 83 G HN 0.466 nan 8.290 nan 0.000 0.528 84 F N -0.212 119.888 119.950 0.248 0.000 2.523 84 F HA 0.757 5.284 4.527 -0.000 0.000 0.329 84 F C 0.728 176.542 175.800 0.023 0.000 1.061 84 F CA -1.188 56.880 58.000 0.114 0.000 0.967 84 F CB 1.457 40.450 39.000 -0.011 0.000 1.218 84 F HN -0.055 nan 8.300 nan 0.000 0.480 85 I N 2.923 123.504 120.570 0.018 0.000 2.362 85 I HA 0.348 4.518 4.170 -0.000 0.000 0.289 85 I C -1.058 175.054 176.117 -0.009 0.000 0.994 85 I CA -0.836 60.364 61.300 -0.165 0.000 1.158 85 I CB 1.482 39.199 38.000 -0.472 0.000 1.315 85 I HN 0.103 nan 8.210 nan 0.000 0.451 86 V N 7.668 127.620 119.914 0.064 0.000 2.370 86 V HA 0.439 4.559 4.120 -0.000 0.000 0.279 86 V C -0.109 176.111 176.094 0.210 0.000 1.029 86 V CA -0.469 61.904 62.300 0.121 0.000 0.870 86 V CB 1.866 33.782 31.823 0.155 0.000 0.984 86 V HN 0.541 nan 8.190 nan 0.000 0.451 87 I N 3.804 124.451 120.570 0.129 0.000 2.545 87 I HA 0.652 4.822 4.170 -0.000 0.000 0.292 87 I C -1.358 174.832 176.117 0.121 0.000 1.040 87 I CA -0.204 61.141 61.300 0.075 0.000 1.068 87 I CB 2.112 40.105 38.000 -0.012 0.000 1.251 87 I HN 0.591 nan 8.210 nan 0.000 0.424 88 D N 4.122 124.585 120.400 0.105 0.000 2.547 88 D HA 0.212 4.852 4.640 -0.000 0.000 0.231 88 D C 0.199 176.547 176.300 0.079 0.000 1.099 88 D CA -0.283 53.794 54.000 0.128 0.000 0.901 88 D CB 2.025 42.969 40.800 0.241 0.000 1.478 88 D HN 0.649 nan 8.370 nan 0.000 0.471 89 D N 0.946 121.430 120.400 0.140 0.000 2.178 89 D HA -0.024 4.616 4.640 -0.000 0.000 0.202 89 D C 0.794 177.214 176.300 0.199 0.000 0.974 89 D CA 0.926 55.058 54.000 0.220 0.000 0.841 89 D CB 0.040 41.083 40.800 0.406 0.000 0.953 89 D HN 0.339 nan 8.370 nan 0.000 0.478 90 L N -2.861 118.442 121.223 0.134 0.000 2.838 90 L HA 0.586 4.926 4.340 -0.000 0.000 0.266 90 L C -1.384 175.507 176.870 0.034 0.000 1.040 90 L CA -1.502 53.392 54.840 0.089 0.000 0.906 90 L CB 2.171 44.292 42.059 0.103 0.000 1.501 90 L HN -0.145 nan 8.230 nan 0.000 0.407 91 V N -1.729 118.174 119.914 -0.017 0.000 2.443 91 V HA 0.587 4.707 4.120 -0.000 0.000 0.293 91 V C -0.397 175.668 176.094 -0.049 0.000 1.021 91 V CA -0.205 62.089 62.300 -0.010 0.000 0.848 91 V CB 1.081 32.889 31.823 -0.025 0.000 0.998 91 V HN 0.988 nan 8.190 nan 0.000 0.424 92 D N 4.014 124.398 120.400 -0.028 0.000 2.429 92 D HA -0.042 4.598 4.640 -0.000 0.000 0.242 92 D C 1.777 178.061 176.300 -0.026 0.000 1.076 92 D CA 2.139 56.114 54.000 -0.041 0.000 0.955 92 D CB 0.864 41.647 40.800 -0.028 0.000 1.076 92 D HN 0.742 nan 8.370 nan 0.000 0.448 93 T N -3.508 111.045 114.554 -0.001 0.000 2.990 93 T HA 0.353 4.703 4.350 -0.000 0.000 0.249 93 T C 1.529 176.236 174.700 0.012 0.000 1.039 93 T CA 0.880 62.982 62.100 0.004 0.000 1.036 93 T CB 0.992 69.868 68.868 0.013 0.000 0.994 93 T HN 0.321 nan 8.240 nan 0.000 0.489 94 G N 0.543 109.359 108.800 0.027 0.000 2.132 94 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.234 94 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.234 94 G C 1.024 175.943 174.900 0.032 0.000 0.989 94 G CA 0.074 45.203 45.100 0.047 0.000 0.676 94 G HN 0.869 nan 8.290 nan 0.000 0.522 95 G N 0.178 108.993 108.800 0.026 0.000 2.418 95 G HA2 0.048 4.008 3.960 -0.000 0.000 0.217 95 G HA3 0.048 4.008 3.960 -0.000 0.000 0.217 95 G C 1.883 176.787 174.900 0.008 0.000 1.158 95 G CA 2.452 47.561 45.100 0.015 0.000 0.771 95 G HN 1.506 nan 8.290 nan 0.000 0.545 96 T N -1.527 113.039 114.554 0.019 0.000 3.014 96 T HA 0.376 4.726 4.350 -0.000 0.000 0.263 96 T C 2.506 177.189 174.700 -0.029 0.000 1.078 96 T CA 1.379 63.483 62.100 0.006 0.000 1.135 96 T CB -0.116 68.772 68.868 0.033 0.000 0.895 96 T HN 0.279 nan 8.240 nan 0.000 0.480 97 A N 1.079 123.898 122.820 -0.001 0.000 1.969 97 A HA 0.136 4.456 4.320 -0.000 0.000 0.218 97 A C 2.512 180.011 177.584 -0.141 0.000 1.169 97 A CA 1.375 53.370 52.037 -0.070 0.000 0.635 97 A CB -0.933 18.171 19.000 0.173 0.000 0.810 97 A HN 0.432 nan 8.150 nan 0.000 0.445 98 V N -0.314 119.561 119.914 -0.064 0.000 2.427 98 V HA -0.203 3.917 4.120 -0.000 0.000 0.248 98 V C 3.013 179.052 176.094 -0.091 0.000 1.051 98 V CA 1.766 64.029 62.300 -0.062 0.000 1.048 98 V CB -1.096 30.708 31.823 -0.031 0.000 0.666 98 V HN 0.598 nan 8.190 nan 0.000 0.456 99 A N 0.178 122.943 122.820 -0.091 0.000 1.898 99 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 99 A C 2.151 179.649 177.584 -0.143 0.000 1.181 99 A CA 1.575 53.552 52.037 -0.100 0.000 0.620 99 A CB -0.418 18.538 19.000 -0.074 0.000 0.819 99 A HN 0.406 nan 8.150 nan 0.000 0.442 100 I N -0.657 119.807 120.570 -0.176 0.000 2.252 100 I HA -0.170 3.999 4.170 -0.000 0.000 0.245 100 I C 2.534 178.540 176.117 -0.185 0.000 1.102 100 I CA 1.160 62.347 61.300 -0.189 0.000 1.385 100 I CB -1.106 36.676 38.000 -0.363 0.000 1.064 100 I HN 0.282 nan 8.210 nan 0.000 0.414 101 R N 0.785 121.149 120.500 -0.227 0.000 2.105 101 R HA -0.195 4.145 4.340 -0.000 0.000 0.239 101 R C 2.075 178.316 176.300 -0.097 0.000 1.135 101 R CA 1.199 57.219 56.100 -0.133 0.000 0.967 101 R CB -0.560 29.683 30.300 -0.096 0.000 0.861 101 R HN 0.517 nan 8.270 nan 0.000 0.442 102 E N 0.065 120.191 120.200 -0.123 0.000 2.106 102 E HA -0.127 4.223 4.350 -0.000 0.000 0.192 102 E C 1.922 178.410 176.600 -0.188 0.000 0.984 102 E CA 1.077 57.403 56.400 -0.123 0.000 0.806 102 E CB 0.095 29.728 29.700 -0.111 0.000 0.750 102 E HN 0.244 nan 8.360 nan 0.000 0.458 103 M N -0.660 118.752 119.600 -0.313 0.000 2.236 103 M HA -0.054 4.426 4.480 -0.000 0.000 0.266 103 M C 0.036 175.905 176.300 -0.718 0.000 1.070 103 M CA 0.892 55.838 55.300 -0.590 0.000 1.137 103 M CB 0.403 32.474 32.600 -0.880 0.000 1.378 103 M HN 0.030 nan 8.290 nan 0.000 0.426 104 Y N -1.167 119.087 120.300 -0.077 0.000 2.837 104 Y HA 0.326 4.876 4.550 -0.000 0.000 0.356 104 Y C -2.041 173.845 175.900 -0.022 0.000 1.035 104 Y CA -2.545 55.524 58.100 -0.052 0.000 1.165 104 Y CB -0.338 38.086 38.460 -0.060 0.000 1.147 104 Y HN 0.011 nan 8.280 nan 0.000 0.628 105 P HA -0.100 nan 4.420 nan 0.000 0.217 105 P C 0.828 178.197 177.300 0.114 0.000 1.151 105 P CA 1.537 64.677 63.100 0.068 0.000 0.828 105 P CB 0.386 32.106 31.700 0.034 0.000 0.788 106 K N -0.838 119.645 120.400 0.138 0.000 2.487 106 K HA 0.251 4.571 4.320 -0.000 0.000 0.192 106 K C 0.857 177.592 176.600 0.225 0.000 1.027 106 K CA -0.188 56.197 56.287 0.163 0.000 1.054 106 K CB -0.006 32.582 32.500 0.146 0.000 0.824 106 K HN 0.085 nan 8.250 nan 0.000 0.510 107 A N 1.182 124.144 122.820 0.237 0.000 2.304 107 A HA 0.119 4.439 4.320 -0.000 0.000 0.271 107 A C -0.777 176.988 177.584 0.302 0.000 1.091 107 A CA -0.268 51.933 52.037 0.272 0.000 0.812 107 A CB 0.114 19.240 19.000 0.210 0.000 1.056 107 A HN 0.311 nan 8.150 nan 0.000 0.489 108 H N 1.194 120.386 119.070 0.203 0.000 2.818 108 H HA 0.406 4.962 4.556 -0.000 0.000 0.269 108 H C -1.034 174.376 175.328 0.136 0.000 1.277 108 H CA -0.664 55.484 56.048 0.167 0.000 1.290 108 H CB -0.285 29.561 29.762 0.140 0.000 1.479 108 H HN 0.441 nan 8.280 nan 0.000 0.507 109 F N 6.667 126.505 119.950 -0.187 0.000 2.506 109 F HA 0.338 4.865 4.527 -0.000 0.000 0.371 109 F C -0.557 175.094 175.800 -0.248 0.000 1.078 109 F CA -0.462 57.442 58.000 -0.160 0.000 1.195 109 F CB -0.119 38.844 39.000 -0.062 0.000 1.099 109 F HN 0.305 nan 8.300 nan 0.000 0.548 110 V N 2.642 122.211 119.914 -0.574 0.000 3.078 110 V HA 0.940 5.060 4.120 -0.000 0.000 0.311 110 V C -0.613 175.154 176.094 -0.545 0.000 1.138 110 V CA -0.245 61.727 62.300 -0.546 0.000 1.007 110 V CB 1.512 33.163 31.823 -0.286 0.000 1.045 110 V HN 0.956 nan 8.190 nan 0.000 0.432 111 T N -0.452 113.879 114.554 -0.371 0.000 2.841 111 T HA 0.634 4.984 4.350 -0.000 0.000 0.296 111 T C 0.385 174.996 174.700 -0.148 0.000 1.166 111 T CA -0.664 61.295 62.100 -0.235 0.000 1.007 111 T CB 1.807 70.535 68.868 -0.233 0.000 1.253 111 T HN 0.520 nan 8.240 nan 0.000 0.511 112 I N -0.718 119.758 120.570 -0.157 0.000 2.296 112 I HA 0.270 4.440 4.170 -0.000 0.000 0.242 112 I C 0.451 176.270 176.117 -0.496 0.000 1.087 112 I CA 0.707 61.791 61.300 -0.360 0.000 1.393 112 I CB -0.730 36.976 38.000 -0.490 0.000 1.093 112 I HN 0.516 nan 8.210 nan 0.000 0.421 113 F N 0.425 120.350 119.950 -0.043 0.000 2.483 113 F HA 0.673 5.200 4.527 -0.000 0.000 0.329 113 F C 0.196 175.897 175.800 -0.164 0.000 1.064 113 F CA -0.938 57.005 58.000 -0.096 0.000 0.986 113 F CB 1.363 40.281 39.000 -0.138 0.000 1.218 113 F HN -0.081 nan 8.300 nan 0.000 0.484 114 A N 2.153 124.932 122.820 -0.068 0.000 2.480 114 A HA 0.577 4.897 4.320 -0.000 0.000 0.289 114 A C -1.052 176.352 177.584 -0.299 0.000 1.044 114 A CA -1.015 50.822 52.037 -0.333 0.000 0.761 114 A CB 1.073 19.534 19.000 -0.899 0.000 1.289 114 A HN 0.722 nan 8.150 nan 0.000 0.401 115 K N 2.723 122.994 120.400 -0.213 0.000 2.090 115 K HA 0.407 4.727 4.320 -0.000 0.000 0.249 115 K C -1.867 174.634 176.600 -0.164 0.000 0.995 115 K CA -1.935 54.254 56.287 -0.164 0.000 0.914 115 K CB 1.026 33.455 32.500 -0.118 0.000 1.057 115 K HN 0.263 nan 8.250 nan 0.000 0.462 116 P HA -0.305 nan 4.420 nan 0.000 0.217 116 P C 0.967 178.222 177.300 -0.077 0.000 1.162 116 P CA 1.835 64.880 63.100 -0.091 0.000 0.901 116 P CB 0.101 31.767 31.700 -0.057 0.000 0.793 117 A N -0.600 122.184 122.820 -0.059 0.000 1.883 117 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 117 A C 2.368 179.928 177.584 -0.040 0.000 1.186 117 A CA 2.171 54.185 52.037 -0.039 0.000 0.624 117 A CB -1.761 17.224 19.000 -0.025 0.000 0.822 117 A HN 0.336 nan 8.150 nan 0.000 0.444 118 G N -1.677 107.088 108.800 -0.058 0.000 3.042 118 G HA2 0.078 4.038 3.960 -0.000 0.000 0.212 118 G HA3 0.078 4.038 3.960 -0.000 0.000 0.212 118 G C 1.362 176.212 174.900 -0.083 0.000 1.166 118 G CA 0.560 45.634 45.100 -0.044 0.000 0.767 118 G HN 0.542 nan 8.290 nan 0.000 0.546 119 R N 0.884 121.298 120.500 -0.144 0.000 2.105 119 R HA -0.065 4.275 4.340 -0.000 0.000 0.239 119 R C -0.391 175.855 176.300 -0.090 0.000 1.135 119 R CA 1.387 57.356 56.100 -0.218 0.000 0.967 119 R CB -0.561 29.588 30.300 -0.252 0.000 0.861 119 R HN 0.256 nan 8.270 nan 0.000 0.442 120 P HA -0.061 nan 4.420 nan 0.000 0.226 120 P C 0.574 177.896 177.300 0.037 0.000 1.153 120 P CA 0.954 64.060 63.100 0.011 0.000 0.777 120 P CB 0.117 31.824 31.700 0.011 0.000 0.794 121 L N -1.471 119.780 121.223 0.046 0.000 2.492 121 L HA 0.041 4.380 4.340 -0.000 0.000 0.223 121 L C 0.946 177.931 176.870 0.192 0.000 1.132 121 L CA 0.057 54.964 54.840 0.112 0.000 0.850 121 L CB -0.371 41.765 42.059 0.128 0.000 0.966 121 L HN -0.094 nan 8.230 nan 0.000 0.454 122 V N -4.894 115.064 119.914 0.074 0.000 2.612 122 V HA 0.333 4.453 4.120 -0.000 0.000 0.301 122 V C 0.500 176.583 176.094 -0.018 0.000 1.046 122 V CA -0.745 61.533 62.300 -0.037 0.000 0.946 122 V CB 1.797 33.462 31.823 -0.264 0.000 1.003 122 V HN -0.028 nan 8.190 nan 0.000 0.459 123 D N 1.146 121.484 120.400 -0.103 0.000 2.234 123 D HA 0.115 4.755 4.640 -0.000 0.000 0.205 123 D C 0.151 176.413 176.300 -0.064 0.000 0.962 123 D CA 1.521 55.459 54.000 -0.103 0.000 0.855 123 D CB 0.368 40.960 40.800 -0.347 0.000 0.951 123 D HN 0.836 nan 8.370 nan 0.000 0.500 124 D N -1.737 118.597 120.400 -0.110 0.000 2.685 124 D HA 0.221 4.861 4.640 -0.000 0.000 0.236 124 D C -1.524 174.767 176.300 -0.015 0.000 1.233 124 D CA -0.671 53.304 54.000 -0.042 0.000 0.760 124 D CB 1.139 41.928 40.800 -0.017 0.000 1.410 124 D HN -0.055 nan 8.370 nan 0.000 0.439 125 Y N -0.541 119.669 120.300 -0.151 0.000 2.689 125 Y HA 0.614 5.164 4.550 -0.000 0.000 0.333 125 Y C -0.726 175.075 175.900 -0.165 0.000 1.208 125 Y CA -0.846 57.144 58.100 -0.184 0.000 1.055 125 Y CB 0.286 38.636 38.460 -0.183 0.000 1.304 125 Y HN 0.059 nan 8.280 nan 0.000 0.455 126 V N -0.008 119.788 119.914 -0.197 0.000 2.743 126 V HA 0.204 4.323 4.120 -0.000 0.000 0.237 126 V C -0.060 175.890 176.094 -0.241 0.000 1.113 126 V CA 0.506 62.628 62.300 -0.297 0.000 1.141 126 V CB 0.648 32.300 31.823 -0.285 0.000 0.873 126 V HN 0.567 nan 8.190 nan 0.000 0.486 127 V N 1.267 121.091 119.914 -0.151 0.000 2.459 127 V HA 0.429 4.549 4.120 -0.000 0.000 0.295 127 V C -0.907 175.289 176.094 0.171 0.000 1.029 127 V CA -0.800 61.471 62.300 -0.047 0.000 0.874 127 V CB 1.695 33.418 31.823 -0.166 0.000 0.985 127 V HN 0.329 nan 8.190 nan 0.000 0.438 128 D N 4.466 124.952 120.400 0.143 0.000 2.264 128 D HA 0.419 5.059 4.640 -0.000 0.000 0.250 128 D C -0.656 175.599 176.300 -0.075 0.000 1.113 128 D CA -0.002 54.039 54.000 0.069 0.000 0.871 128 D CB 1.875 42.728 40.800 0.089 0.000 1.167 128 D HN 0.176 nan 8.370 nan 0.000 0.447 129 I N 3.158 123.646 120.570 -0.136 0.000 2.545 129 I HA 0.271 4.441 4.170 -0.000 0.000 0.292 129 I C -2.338 173.683 176.117 -0.161 0.000 1.040 129 I CA -2.498 58.664 61.300 -0.229 0.000 1.068 129 I CB 1.685 39.491 38.000 -0.324 0.000 1.251 129 I HN -0.079 nan 8.210 nan 0.000 0.424 130 P HA 0.110 nan 4.420 nan 0.000 0.269 130 P C 0.539 177.793 177.300 -0.076 0.000 1.209 130 P CA -0.053 62.997 63.100 -0.084 0.000 0.776 130 P CB 0.830 32.494 31.700 -0.059 0.000 0.876 131 Q N 2.334 122.103 119.800 -0.052 0.000 2.135 131 Q HA -0.206 4.134 4.340 -0.000 0.000 0.204 131 Q C 1.157 177.150 176.000 -0.011 0.000 0.981 131 Q CA 2.021 57.802 55.803 -0.037 0.000 0.856 131 Q CB -0.476 28.247 28.738 -0.025 0.000 0.902 131 Q HN 0.496 nan 8.270 nan 0.000 0.425 132 D N -1.901 118.497 120.400 -0.003 0.000 2.340 132 D HA -0.011 4.629 4.640 -0.000 0.000 0.220 132 D C -0.380 175.946 176.300 0.043 0.000 1.039 132 D CA 0.131 54.145 54.000 0.023 0.000 0.866 132 D CB -0.085 40.725 40.800 0.016 0.000 0.913 132 D HN -0.042 nan 8.370 nan 0.000 0.523 133 T N 1.222 115.788 114.554 0.019 0.000 2.767 133 T HA 0.113 4.463 4.350 -0.000 0.000 0.288 133 T C -0.595 174.141 174.700 0.061 0.000 0.963 133 T CA -0.784 61.338 62.100 0.036 0.000 1.019 133 T CB 1.307 70.158 68.868 -0.028 0.000 0.923 133 T HN 0.179 nan 8.240 nan 0.000 0.468 134 W N 6.036 127.304 121.300 -0.053 0.000 2.335 134 W HA 0.421 5.081 4.660 -0.000 0.000 0.306 134 W C -1.201 175.272 176.519 -0.077 0.000 1.216 134 W CA -1.012 56.294 57.345 -0.064 0.000 1.237 134 W CB 0.237 29.666 29.460 -0.051 0.000 1.243 134 W HN 0.557 nan 8.180 nan 0.000 0.493 135 I N 5.332 125.474 120.570 -0.713 0.000 2.337 135 I HA -0.021 4.149 4.170 -0.000 0.000 0.291 135 I C 0.123 175.813 176.117 -0.712 0.000 1.046 135 I CA 0.046 60.984 61.300 -0.604 0.000 1.324 135 I CB 0.902 38.475 38.000 -0.712 0.000 1.409 135 I HN 0.357 nan 8.210 nan 0.000 0.494 136 E N 6.588 126.573 120.200 -0.360 0.000 2.044 136 E HA 0.133 4.483 4.350 -0.000 0.000 0.282 136 E C -0.621 175.724 176.600 -0.426 0.000 1.031 136 E CA -0.511 55.742 56.400 -0.246 0.000 0.824 136 E CB 0.546 30.212 29.700 -0.057 0.000 1.076 136 E HN 0.337 nan 8.360 nan 0.000 0.395 137 Q N 4.236 123.678 119.800 -0.596 0.000 2.354 137 Q HA 0.126 4.466 4.340 -0.000 0.000 0.244 137 Q C -1.727 173.630 176.000 -1.072 0.000 0.969 137 Q CA -1.850 53.341 55.803 -1.019 0.000 0.885 137 Q CB 0.549 28.311 28.738 -1.628 0.000 1.241 137 Q HN 0.428 nan 8.270 nan 0.000 0.461 138 P HA -0.182 nan 4.420 nan 0.000 0.216 138 P C 0.874 177.683 177.300 -0.818 0.000 1.153 138 P CA 1.683 64.044 63.100 -1.232 0.000 0.858 138 P CB -0.155 30.272 31.700 -2.122 0.000 0.789 139 W N -0.592 120.422 121.300 -0.476 0.000 2.525 139 W HA -0.011 4.649 4.660 -0.000 0.000 0.259 139 W C 0.776 177.309 176.519 0.023 0.000 1.253 139 W CA 0.726 58.049 57.345 -0.036 0.000 1.262 139 W CB -1.651 27.844 29.460 0.058 0.000 1.122 139 W HN -0.103 nan 8.180 nan 0.000 0.607 140 D N 0.274 120.625 120.400 -0.082 0.000 2.350 140 D HA 0.097 4.737 4.640 -0.000 0.000 0.213 140 D C 0.972 177.272 176.300 0.001 0.000 1.031 140 D CA 0.655 54.668 54.000 0.022 0.000 0.861 140 D CB -0.032 40.760 40.800 -0.013 0.000 0.926 140 D HN 0.244 nan 8.370 nan 0.000 0.520 141 M N -0.723 118.849 119.600 -0.047 0.000 2.861 141 M HA 0.620 5.100 4.480 -0.000 0.000 0.294 141 M C 0.295 176.634 176.300 0.064 0.000 1.185 141 M CA -0.751 54.538 55.300 -0.017 0.000 0.809 141 M CB 2.546 35.093 32.600 -0.089 0.000 1.722 141 M HN -0.127 nan 8.290 nan 0.000 0.496 142 G N -0.404 108.434 108.800 0.063 0.000 2.547 142 G HA2 0.492 4.452 3.960 -0.000 0.000 0.291 142 G HA3 0.492 4.452 3.960 -0.000 0.000 0.291 142 G C -1.996 172.949 174.900 0.076 0.000 1.471 142 G CA -0.697 44.465 45.100 0.104 0.000 0.798 142 G HN 0.478 nan 8.290 nan 0.000 0.504 143 V N 1.271 121.236 119.914 0.086 0.000 2.372 143 V HA 0.521 4.641 4.120 -0.000 0.000 0.261 143 V C 0.705 176.841 176.094 0.069 0.000 1.055 143 V CA -0.176 62.164 62.300 0.066 0.000 0.930 143 V CB 0.114 31.978 31.823 0.069 0.000 1.031 143 V HN 1.130 nan 8.190 nan 0.000 0.479 144 V N 2.473 122.424 119.914 0.062 0.000 3.141 144 V HA 0.677 4.797 4.120 -0.000 0.000 0.312 144 V C -0.534 175.625 176.094 0.107 0.000 1.157 144 V CA -1.261 61.095 62.300 0.093 0.000 1.041 144 V CB 1.993 33.868 31.823 0.087 0.000 1.071 144 V HN 0.499 nan 8.190 nan 0.000 0.441 145 F N 1.881 121.838 119.950 0.012 0.000 2.529 145 F HA 0.598 5.125 4.527 -0.000 0.000 0.365 145 F C -0.155 175.648 175.800 0.005 0.000 1.102 145 F CA 0.250 58.255 58.000 0.008 0.000 1.271 145 F CB 0.772 39.776 39.000 0.007 0.000 1.120 145 F HN 0.418 nan 8.300 nan 0.000 0.579 146 V N 7.667 127.067 119.914 -0.857 0.000 2.443 146 V HA 0.307 4.427 4.120 -0.000 0.000 0.293 146 V C -2.072 173.454 176.094 -0.946 0.000 1.021 146 V CA -1.771 60.149 62.300 -0.633 0.000 0.848 146 V CB 1.392 33.026 31.823 -0.315 0.000 0.998 146 V HN 0.692 nan 8.190 nan 0.000 0.424 147 P HA 0.213 nan 4.420 nan 0.000 0.265 147 P C -2.470 174.710 177.300 -0.201 0.000 1.187 147 P CA -0.560 62.362 63.100 -0.296 0.000 0.766 147 P CB -0.167 31.517 31.700 -0.026 0.000 0.820 148 P HA 0.147 nan 4.420 nan 0.000 0.269 148 P C 0.853 178.127 177.300 -0.043 0.000 1.215 148 P CA -0.042 63.020 63.100 -0.064 0.000 0.780 148 P CB 0.388 32.083 31.700 -0.010 0.000 0.898 149 I N -0.461 120.084 120.570 -0.041 0.000 2.614 149 I HA -0.165 4.005 4.170 -0.000 0.000 0.258 149 I C 0.984 177.093 176.117 -0.014 0.000 1.189 149 I CA 0.944 62.227 61.300 -0.029 0.000 1.462 149 I CB -0.252 37.731 38.000 -0.029 0.000 1.092 149 I HN 0.507 nan 8.210 nan 0.000 0.442 150 S N 0.000 115.695 115.700 -0.009 0.000 2.498 150 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 150 S CA 0.000 58.200 58.200 0.001 0.000 1.107 150 S CB 0.000 63.202 63.200 0.004 0.000 0.593 150 S HN 0.000 nan 8.310 nan 0.000 0.517