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 2oea_1_X DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.788 176.300 -0.854 0.000 1.140 1 M CA 0.000 54.772 55.300 -0.879 0.000 0.988 1 M CB 0.000 31.631 32.600 -1.615 0.000 1.302 2 N N 1.946 120.227 118.700 -0.698 0.000 3.243 2 N HA 0.504 5.243 4.740 -0.001 0.000 0.280 2 N C -0.065 175.280 175.510 -0.275 0.000 1.545 2 N CA -0.698 52.165 53.050 -0.313 0.000 0.854 2 N CB 0.240 38.700 38.487 -0.045 0.000 1.612 2 N HN 0.591 nan 8.380 nan 0.000 0.577 3 I N -0.396 120.131 120.570 -0.073 0.000 2.264 3 I HA -0.014 4.156 4.170 -0.001 0.000 0.248 3 I C 1.136 177.091 176.117 -0.270 0.000 1.111 3 I CA 1.407 62.601 61.300 -0.177 0.000 1.382 3 I CB -0.510 37.346 38.000 -0.240 0.000 1.060 3 I HN 0.590 nan 8.210 nan 0.000 0.418 4 F N 0.972 120.852 119.950 -0.116 0.000 2.075 4 F HA -0.171 4.356 4.527 -0.001 0.000 0.297 4 F C 2.527 178.370 175.800 0.071 0.000 1.113 4 F CA 1.894 59.888 58.000 -0.009 0.000 1.218 4 F CB -0.782 38.194 39.000 -0.041 0.000 0.984 4 F HN 0.092 nan 8.300 nan 0.000 0.472 5 E N -0.160 120.091 120.200 0.085 0.000 2.110 5 E HA -0.252 4.097 4.350 -0.001 0.000 0.193 5 E C 2.196 178.711 176.600 -0.142 0.000 0.988 5 E CA 1.218 57.589 56.400 -0.048 0.000 0.804 5 E CB -0.268 29.329 29.700 -0.172 0.000 0.745 5 E HN 0.436 nan 8.360 nan 0.000 0.458 6 M N 0.658 120.085 119.600 -0.288 0.000 2.067 6 M HA -0.174 4.305 4.480 -0.001 0.000 0.260 6 M C 2.133 178.326 176.300 -0.178 0.000 1.069 6 M CA 1.515 56.554 55.300 -0.434 0.000 1.117 6 M CB -0.006 32.267 32.600 -0.545 0.000 1.334 6 M HN 0.123 nan 8.290 nan 0.000 0.407 7 L N -0.238 120.912 121.223 -0.122 0.000 2.141 7 L HA -0.192 4.148 4.340 -0.001 0.000 0.209 7 L C 2.604 179.397 176.870 -0.128 0.000 1.094 7 L CA 0.941 55.709 54.840 -0.121 0.000 0.763 7 L CB -0.584 41.341 42.059 -0.224 0.000 0.908 7 L HN 0.335 nan 8.230 nan 0.000 0.437 8 R N 0.864 121.308 120.500 -0.094 0.000 2.096 8 R HA -0.131 4.208 4.340 -0.001 0.000 0.235 8 R C 2.008 178.259 176.300 -0.081 0.000 1.127 8 R CA 1.577 57.569 56.100 -0.179 0.000 0.968 8 R CB -0.477 29.763 30.300 -0.099 0.000 0.861 8 R HN 0.269 nan 8.270 nan 0.000 0.440 9 I N 0.425 120.989 120.570 -0.009 0.000 2.202 9 I HA -0.239 3.930 4.170 -0.001 0.000 0.242 9 I C 1.406 177.565 176.117 0.070 0.000 1.091 9 I CA 1.562 62.895 61.300 0.056 0.000 1.368 9 I CB -0.289 37.816 38.000 0.175 0.000 1.058 9 I HN 0.181 nan 8.210 nan 0.000 0.410 10 D N 0.293 120.755 120.400 0.102 0.000 2.183 10 D HA -0.115 4.525 4.640 -0.001 0.000 0.203 10 D C 2.043 178.384 176.300 0.069 0.000 0.969 10 D CA 1.009 55.078 54.000 0.114 0.000 0.842 10 D CB -0.010 40.891 40.800 0.169 0.000 0.957 10 D HN 0.350 nan 8.370 nan 0.000 0.484 11 E N -0.095 120.117 120.200 0.019 0.000 2.389 11 E HA 0.228 4.577 4.350 -0.001 0.000 0.199 11 E C 1.352 177.952 176.600 0.000 0.000 0.978 11 E CA 0.444 56.873 56.400 0.048 0.000 0.912 11 E CB 0.842 30.575 29.700 0.056 0.000 0.907 11 E HN 0.169 nan 8.360 nan 0.000 0.494 12 G N 1.708 110.474 108.800 -0.057 0.000 2.750 12 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.228 12 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.228 12 G C -0.852 173.983 174.900 -0.110 0.000 1.367 12 G CA -0.078 44.969 45.100 -0.087 0.000 0.871 12 G HN 0.198 nan 8.290 nan 0.000 0.560 13 L N -0.240 120.916 121.223 -0.111 0.000 2.439 13 L HA 0.864 5.203 4.340 -0.001 0.000 0.270 13 L C -0.130 176.682 176.870 -0.097 0.000 0.972 13 L CA -0.606 54.184 54.840 -0.085 0.000 0.836 13 L CB 1.709 43.723 42.059 -0.075 0.000 1.255 13 L HN 0.800 nan 8.230 nan 0.000 0.404 14 R N 5.367 125.826 120.500 -0.068 0.000 2.575 14 R HA 0.498 4.837 4.340 -0.001 0.000 0.293 14 R C -0.014 176.340 176.300 0.090 0.000 0.983 14 R CA -0.718 55.344 56.100 -0.063 0.000 0.887 14 R CB 1.920 32.033 30.300 -0.310 0.000 1.184 14 R HN 0.707 nan 8.270 nan 0.000 0.445 15 L N 1.466 122.727 121.223 0.064 0.000 2.592 15 L HA 0.178 4.518 4.340 -0.001 0.000 0.227 15 L C 0.475 177.400 176.870 0.092 0.000 1.127 15 L CA 0.404 55.289 54.840 0.074 0.000 0.884 15 L CB -0.099 41.984 42.059 0.039 0.000 1.065 15 L HN 0.414 nan 8.230 nan 0.000 0.457 16 K N 0.625 121.098 120.400 0.122 0.000 2.328 16 K HA 0.438 4.757 4.320 -0.001 0.000 0.246 16 K C -0.286 176.444 176.600 0.216 0.000 0.955 16 K CA -0.620 55.743 56.287 0.126 0.000 0.817 16 K CB 1.617 34.171 32.500 0.091 0.000 1.208 16 K HN -0.129 nan 8.250 nan 0.000 0.432 17 I N 4.913 125.575 120.570 0.154 0.000 2.826 17 I HA -0.023 4.147 4.170 -0.001 0.000 0.295 17 I C -0.307 175.973 176.117 0.272 0.000 1.213 17 I CA 0.539 61.931 61.300 0.153 0.000 1.436 17 I CB -0.236 37.788 38.000 0.039 0.000 1.348 17 I HN 0.647 nan 8.210 nan 0.000 0.570 18 Y N 4.497 124.903 120.300 0.178 0.000 2.638 18 Y HA 0.629 5.178 4.550 -0.001 0.000 0.339 18 Y C -1.070 174.935 175.900 0.176 0.000 1.084 18 Y CA -1.566 56.630 58.100 0.160 0.000 1.068 18 Y CB 0.934 39.451 38.460 0.095 0.000 1.294 18 Y HN 0.248 nan 8.280 nan 0.000 0.480 19 K N 2.383 122.911 120.400 0.212 0.000 2.183 19 K HA 0.189 4.509 4.320 -0.001 0.000 0.274 19 K C -0.846 175.830 176.600 0.127 0.000 1.009 19 K CA -0.769 55.523 56.287 0.007 0.000 0.888 19 K CB 1.057 33.503 32.500 -0.090 0.000 1.078 19 K HN 0.844 nan 8.250 nan 0.000 0.459 20 D N 0.680 121.089 120.400 0.015 0.000 2.398 20 D HA -0.071 4.568 4.640 -0.001 0.000 0.264 20 D C 1.145 177.467 176.300 0.036 0.000 1.263 20 D CA -0.213 53.857 54.000 0.116 0.000 1.037 20 D CB -0.002 40.853 40.800 0.091 0.000 1.101 20 D HN 0.549 nan 8.370 nan 0.000 0.551 21 T N -3.280 111.302 114.554 0.047 0.000 2.962 21 T HA -0.099 4.250 4.350 -0.001 0.000 0.270 21 T C 1.030 175.682 174.700 -0.080 0.000 1.088 21 T CA 0.773 62.876 62.100 0.004 0.000 1.127 21 T CB -0.196 68.694 68.868 0.037 0.000 0.883 21 T HN 0.357 nan 8.240 nan 0.000 0.493 22 E N 0.838 120.937 120.200 -0.169 0.000 2.479 22 E HA 0.253 4.602 4.350 -0.001 0.000 0.193 22 E C 1.601 177.843 176.600 -0.598 0.000 1.049 22 E CA 0.543 56.713 56.400 -0.384 0.000 0.870 22 E CB 0.156 29.544 29.700 -0.519 0.000 0.944 22 E HN 0.729 nan 8.360 nan 0.000 0.492 23 G N 1.135 109.693 108.800 -0.403 0.000 2.141 23 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.242 23 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.242 23 G C -0.116 174.550 174.900 -0.389 0.000 0.982 23 G CA -0.021 44.861 45.100 -0.363 0.000 0.662 23 G HN 0.292 nan 8.290 nan 0.000 0.527 24 Y N -0.453 119.742 120.300 -0.175 0.000 2.323 24 Y HA 0.548 5.097 4.550 -0.001 0.000 0.331 24 Y C 1.046 176.803 175.900 -0.238 0.000 1.092 24 Y CA -1.447 56.525 58.100 -0.213 0.000 1.150 24 Y CB 0.773 39.166 38.460 -0.111 0.000 1.200 24 Y HN 0.180 nan 8.280 nan 0.000 0.472 25 Y N 2.037 122.385 120.300 0.080 0.000 2.721 25 Y HA 0.070 4.619 4.550 -0.001 0.000 0.329 25 Y C 0.537 176.356 175.900 -0.134 0.000 1.211 25 Y CA 0.505 58.579 58.100 -0.043 0.000 1.512 25 Y CB 0.330 38.780 38.460 -0.016 0.000 1.249 25 Y HN 0.538 nan 8.280 nan 0.000 0.549 26 T N 4.728 119.187 114.554 -0.158 0.000 2.868 26 T HA 0.632 4.981 4.350 -0.001 0.000 0.306 26 T C -1.342 173.077 174.700 -0.468 0.000 1.224 26 T CA -0.707 61.162 62.100 -0.385 0.000 1.012 26 T CB 2.010 70.499 68.868 -0.631 0.000 1.221 26 T HN 0.514 nan 8.240 nan 0.000 0.499 27 I N 0.058 120.548 120.570 -0.132 0.000 2.994 27 I HA 0.634 4.804 4.170 -0.001 0.000 0.306 27 I C 0.595 176.898 176.117 0.309 0.000 1.195 27 I CA 0.434 61.816 61.300 0.137 0.000 1.001 27 I CB 1.668 39.749 38.000 0.135 0.000 1.244 27 I HN 0.923 nan 8.210 nan 0.000 0.437 28 G N 4.866 113.869 108.800 0.339 0.000 2.531 28 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.274 28 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.274 28 G C -0.104 174.924 174.900 0.213 0.000 1.159 28 G CA 0.244 45.474 45.100 0.218 0.000 0.969 28 G HN 0.734 nan 8.290 nan 0.000 0.554 29 I N 2.816 123.471 120.570 0.141 0.000 2.325 29 I HA 0.470 4.639 4.170 -0.001 0.000 0.285 29 I C 1.439 177.715 176.117 0.264 0.000 1.128 29 I CA 0.808 62.109 61.300 0.001 0.000 1.261 29 I CB 0.200 37.868 38.000 -0.553 0.000 1.529 29 I HN 1.796 nan 8.210 nan 0.000 0.557 30 G N 2.770 111.788 108.800 0.363 0.000 2.249 30 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.273 30 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.273 30 G C 0.186 175.262 174.900 0.293 0.000 1.036 30 G CA 0.076 45.418 45.100 0.405 0.000 0.824 30 G HN 0.751 nan 8.290 nan 0.000 0.504 31 H N -0.403 118.772 119.070 0.175 0.000 2.934 31 H HA 0.499 5.055 4.556 -0.001 0.000 0.273 31 H C 0.703 176.024 175.328 -0.011 0.000 1.121 31 H CA -0.755 55.334 56.048 0.067 0.000 1.451 31 H CB 0.363 30.183 29.762 0.097 0.000 1.469 31 H HN 0.381 nan 8.280 nan 0.000 0.476 32 L N 5.638 126.608 121.223 -0.420 0.000 2.462 32 L HA 0.075 4.415 4.340 -0.001 0.000 0.272 32 L C -0.143 176.544 176.870 -0.304 0.000 1.166 32 L CA 0.436 55.106 54.840 -0.282 0.000 0.880 32 L CB 0.307 42.232 42.059 -0.224 0.000 1.142 32 L HN 0.852 nan 8.230 nan 0.000 0.473 33 L N 3.014 124.178 121.223 -0.097 0.000 2.189 33 L HA 0.251 4.590 4.340 -0.001 0.000 0.199 33 L C 0.805 177.656 176.870 -0.032 0.000 1.074 33 L CA 0.773 55.606 54.840 -0.013 0.000 0.783 33 L CB -0.055 42.040 42.059 0.060 0.000 0.955 33 L HN 0.791 nan 8.230 nan 0.000 0.460 34 T N -1.851 112.691 114.554 -0.019 0.000 2.886 34 T HA 0.205 4.555 4.350 -0.001 0.000 0.330 34 T C -0.413 174.231 174.700 -0.093 0.000 1.488 34 T CA -0.658 61.416 62.100 -0.044 0.000 1.054 34 T CB 1.504 70.386 68.868 0.022 0.000 1.348 34 T HN -0.005 nan 8.240 nan 0.000 0.489 35 K N 1.191 121.450 120.400 -0.235 0.000 2.404 35 K HA 0.186 4.505 4.320 -0.001 0.000 0.194 35 K C 0.847 177.398 176.600 -0.082 0.000 1.023 35 K CA -0.109 55.914 56.287 -0.439 0.000 1.094 35 K CB 0.384 32.445 32.500 -0.731 0.000 0.841 35 K HN 0.431 nan 8.250 nan 0.000 0.523 36 S N 1.945 117.650 115.700 0.009 0.000 2.564 36 S HA 0.121 4.590 4.470 -0.001 0.000 0.278 36 S C -1.924 172.779 174.600 0.171 0.000 1.333 36 S CA -1.380 56.866 58.200 0.076 0.000 1.048 36 S CB 0.808 64.046 63.200 0.062 0.000 0.900 36 S HN -0.067 nan 8.310 nan 0.000 0.505 37 P HA 0.077 nan 4.420 nan 0.000 0.242 37 P C -0.162 177.318 177.300 0.300 0.000 1.197 37 P CA 0.254 63.458 63.100 0.174 0.000 0.765 37 P CB 0.050 31.811 31.700 0.100 0.000 0.936 38 S N 0.283 116.133 115.700 0.250 0.000 2.430 38 S HA 0.191 4.660 4.470 -0.001 0.000 0.289 38 S C 0.993 175.613 174.600 0.033 0.000 1.143 38 S CA -0.710 57.581 58.200 0.152 0.000 1.067 38 S CB 0.121 63.361 63.200 0.065 0.000 0.964 38 S HN -0.112 nan 8.310 nan 0.000 0.485 39 L N 6.000 127.148 121.223 -0.125 0.000 2.131 39 L HA -0.011 4.328 4.340 -0.001 0.000 0.210 39 L C 1.905 178.600 176.870 -0.292 0.000 1.092 39 L CA 1.804 56.322 54.840 -0.538 0.000 0.759 39 L CB -0.731 41.104 42.059 -0.373 0.000 0.903 39 L HN 0.692 nan 8.230 nan 0.000 0.435 40 N N 0.021 118.641 118.700 -0.132 0.000 2.142 40 N HA -0.117 4.623 4.740 -0.001 0.000 0.186 40 N C 1.834 177.301 175.510 -0.071 0.000 1.023 40 N CA 1.442 54.441 53.050 -0.084 0.000 0.852 40 N CB -0.268 38.194 38.487 -0.042 0.000 0.998 40 N HN 0.512 nan 8.380 nan 0.000 0.424 41 A N 1.243 124.033 122.820 -0.050 0.000 1.902 41 A HA -0.025 4.294 4.320 -0.001 0.000 0.217 41 A C 2.403 179.961 177.584 -0.044 0.000 1.181 41 A CA 1.935 53.956 52.037 -0.027 0.000 0.623 41 A CB -0.746 18.259 19.000 0.009 0.000 0.818 41 A HN 0.325 nan 8.150 nan 0.000 0.443 42 A N -0.232 122.528 122.820 -0.101 0.000 1.877 42 A HA -0.171 4.149 4.320 -0.001 0.000 0.216 42 A C 2.115 179.642 177.584 -0.096 0.000 1.186 42 A CA 1.843 53.812 52.037 -0.113 0.000 0.620 42 A CB -0.461 18.346 19.000 -0.323 0.000 0.822 42 A HN 0.535 nan 8.150 nan 0.000 0.443 43 K N -0.395 119.929 120.400 -0.126 0.000 2.097 43 K HA -0.125 4.194 4.320 -0.001 0.000 0.206 43 K C 2.456 179.030 176.600 -0.042 0.000 1.049 43 K CA 1.432 57.672 56.287 -0.079 0.000 0.933 43 K CB -0.187 32.263 32.500 -0.083 0.000 0.717 43 K HN 0.495 nan 8.250 nan 0.000 0.442 44 S N 0.892 116.569 115.700 -0.038 0.000 2.371 44 S HA -0.126 4.343 4.470 -0.001 0.000 0.224 44 S C 1.786 176.381 174.600 -0.009 0.000 1.029 44 S CA 1.003 59.191 58.200 -0.021 0.000 0.978 44 S CB -0.047 63.142 63.200 -0.019 0.000 0.833 44 S HN 0.180 nan 8.310 nan 0.000 0.466 45 E N 0.998 121.196 120.200 -0.004 0.000 2.077 45 E HA -0.120 4.229 4.350 -0.001 0.000 0.193 45 E C 2.075 178.693 176.600 0.028 0.000 0.989 45 E CA 0.901 57.311 56.400 0.015 0.000 0.800 45 E CB -0.643 29.070 29.700 0.023 0.000 0.746 45 E HN 0.479 nan 8.360 nan 0.000 0.452 46 L N 1.958 123.193 121.223 0.019 0.000 2.017 46 L HA -0.180 4.159 4.340 -0.001 0.000 0.208 46 L C 1.541 178.413 176.870 0.004 0.000 1.073 46 L CA 1.951 56.802 54.840 0.020 0.000 0.745 46 L CB -0.538 41.528 42.059 0.010 0.000 0.894 46 L HN -0.090 nan 8.230 nan 0.000 0.432 47 D N -0.423 119.975 120.400 -0.002 0.000 2.144 47 D HA -0.226 4.413 4.640 -0.001 0.000 0.199 47 D C 2.135 178.433 176.300 -0.003 0.000 0.984 47 D CA 1.453 55.450 54.000 -0.005 0.000 0.834 47 D CB -0.098 40.697 40.800 -0.007 0.000 0.955 47 D HN 0.441 nan 8.370 nan 0.000 0.465 48 K N 0.655 121.056 120.400 0.001 0.000 2.097 48 K HA -0.041 4.278 4.320 -0.001 0.000 0.205 48 K C 1.967 178.569 176.600 0.004 0.000 1.050 48 K CA 1.212 57.502 56.287 0.004 0.000 0.938 48 K CB -0.012 32.492 32.500 0.007 0.000 0.718 48 K HN 0.017 nan 8.250 nan 0.000 0.442 49 A N 1.120 123.944 122.820 0.007 0.000 1.930 49 A HA -0.074 4.246 4.320 -0.001 0.000 0.217 49 A C 1.944 179.508 177.584 -0.033 0.000 1.175 49 A CA 1.139 53.170 52.037 -0.009 0.000 0.627 49 A CB -0.267 18.725 19.000 -0.013 0.000 0.815 49 A HN 0.324 nan 8.150 nan 0.000 0.443 50 I N -1.635 118.920 120.570 -0.025 0.000 3.035 50 I HA 0.124 4.293 4.170 -0.001 0.000 0.271 50 I C 1.779 177.888 176.117 -0.012 0.000 1.190 50 I CA 1.309 62.595 61.300 -0.023 0.000 1.472 50 I CB -1.287 36.703 38.000 -0.018 0.000 1.116 50 I HN 0.510 nan 8.210 nan 0.000 0.443 51 G N 2.903 111.699 108.800 -0.008 0.000 2.137 51 G HA2 -0.267 3.692 3.960 -0.001 0.000 0.237 51 G HA3 -0.267 3.692 3.960 -0.001 0.000 0.237 51 G C 0.347 175.244 174.900 -0.004 0.000 1.002 51 G CA 0.537 45.634 45.100 -0.005 0.000 0.702 51 G HN 0.606 nan 8.290 nan 0.000 0.515 52 R N -2.203 118.294 120.500 -0.004 0.000 2.733 52 R HA 0.532 4.871 4.340 -0.001 0.000 0.272 52 R C -0.984 175.314 176.300 -0.004 0.000 1.029 52 R CA -0.953 55.145 56.100 -0.004 0.000 0.888 52 R CB 0.247 30.545 30.300 -0.003 0.000 1.251 52 R HN 0.018 nan 8.270 nan 0.000 0.464 53 N N 0.426 119.123 118.700 -0.004 0.000 2.415 53 N HA 0.057 4.796 4.740 -0.001 0.000 0.250 53 N C 0.508 176.015 175.510 -0.004 0.000 1.127 53 N CA 0.225 53.272 53.050 -0.005 0.000 0.945 53 N CB 1.277 39.761 38.487 -0.005 0.000 1.196 53 N HN 0.684 nan 8.380 nan 0.000 0.499 54 T N 0.050 114.601 114.554 -0.005 0.000 3.044 54 T HA 0.040 4.390 4.350 -0.001 0.000 0.255 54 T C 0.902 175.600 174.700 -0.002 0.000 1.073 54 T CA -0.081 62.018 62.100 -0.002 0.000 1.125 54 T CB -0.125 68.743 68.868 0.000 0.000 0.908 54 T HN 0.490 nan 8.240 nan 0.000 0.480 55 N N 1.376 120.071 118.700 -0.008 0.000 2.716 55 N HA -0.175 4.564 4.740 -0.001 0.000 0.250 55 N C 0.976 176.481 175.510 -0.009 0.000 1.033 55 N CA 1.375 54.419 53.050 -0.011 0.000 0.727 55 N CB -1.539 36.944 38.487 -0.007 0.000 0.950 55 N HN 1.115 nan 8.380 nan 0.000 0.541 56 G N -3.184 105.610 108.800 -0.009 0.000 2.176 56 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.253 56 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.253 56 G C -0.067 174.846 174.900 0.021 0.000 0.979 56 G CA 0.319 45.417 45.100 -0.004 0.000 0.641 56 G HN 0.773 nan 8.290 nan 0.000 0.530 57 V N 1.943 121.869 119.914 0.020 0.000 2.604 57 V HA 0.800 4.919 4.120 -0.001 0.000 0.305 57 V C 0.507 176.616 176.094 0.025 0.000 1.043 57 V CA -0.404 61.913 62.300 0.029 0.000 0.888 57 V CB 1.809 33.645 31.823 0.023 0.000 0.995 57 V HN 0.723 nan 8.190 nan 0.000 0.429 58 I N 0.861 121.451 120.570 0.033 0.000 3.108 58 I HA 0.883 5.052 4.170 -0.001 0.000 0.312 58 I C 0.255 176.387 176.117 0.025 0.000 1.095 58 I CA -0.617 60.698 61.300 0.026 0.000 1.000 58 I CB 2.504 40.521 38.000 0.028 0.000 1.229 58 I HN 0.652 nan 8.210 nan 0.000 0.454 59 T N -1.004 113.562 114.554 0.020 0.000 2.881 59 T HA 0.299 4.648 4.350 -0.001 0.000 0.278 59 T C 0.798 175.511 174.700 0.022 0.000 0.982 59 T CA -0.451 61.659 62.100 0.018 0.000 0.989 59 T CB 1.710 70.585 68.868 0.012 0.000 1.058 59 T HN 0.905 nan 8.240 nan 0.000 0.529 60 K N 0.142 120.553 120.400 0.019 0.000 2.063 60 K HA -0.184 4.136 4.320 -0.001 0.000 0.208 60 K C 1.503 178.120 176.600 0.028 0.000 1.048 60 K CA 1.968 58.268 56.287 0.021 0.000 0.928 60 K CB -0.407 32.100 32.500 0.012 0.000 0.713 60 K HN 0.619 nan 8.250 nan 0.000 0.442 61 D N 0.766 121.179 120.400 0.022 0.000 2.104 61 D HA -0.165 4.474 4.640 -0.001 0.000 0.194 61 D C 1.734 178.054 176.300 0.032 0.000 0.994 61 D CA 1.346 55.360 54.000 0.024 0.000 0.830 61 D CB -0.108 40.700 40.800 0.013 0.000 0.959 61 D HN 0.378 nan 8.370 nan 0.000 0.452 62 E N 0.203 120.418 120.200 0.026 0.000 2.110 62 E HA -0.119 4.231 4.350 -0.001 0.000 0.193 62 E C 2.077 178.698 176.600 0.036 0.000 0.988 62 E CA 0.982 57.395 56.400 0.021 0.000 0.804 62 E CB -0.054 29.653 29.700 0.012 0.000 0.745 62 E HN 0.221 nan 8.360 nan 0.000 0.458 63 A N 1.300 124.151 122.820 0.051 0.000 1.902 63 A HA -0.227 4.092 4.320 -0.001 0.000 0.217 63 A C 1.891 179.560 177.584 0.141 0.000 1.181 63 A CA 1.406 53.490 52.037 0.079 0.000 0.623 63 A CB -0.334 18.706 19.000 0.067 0.000 0.818 63 A HN 0.155 nan 8.150 nan 0.000 0.443 64 E N -0.640 119.642 120.200 0.137 0.000 2.208 64 E HA -0.148 4.201 4.350 -0.001 0.000 0.193 64 E C 2.027 178.753 176.600 0.209 0.000 0.988 64 E CA 1.038 57.569 56.400 0.218 0.000 0.828 64 E CB -0.064 29.721 29.700 0.141 0.000 0.763 64 E HN 0.661 nan 8.360 nan 0.000 0.478 65 K N 1.130 121.602 120.400 0.119 0.000 2.025 65 K HA -0.117 4.203 4.320 -0.001 0.000 0.207 65 K C 2.109 178.770 176.600 0.101 0.000 1.049 65 K CA 0.793 57.131 56.287 0.084 0.000 0.933 65 K CB 0.005 32.528 32.500 0.038 0.000 0.714 65 K HN 0.067 nan 8.250 nan 0.000 0.438 66 L N 0.284 121.556 121.223 0.081 0.000 2.083 66 L HA -0.173 4.166 4.340 -0.001 0.000 0.209 66 L C 2.409 179.434 176.870 0.259 0.000 1.083 66 L CA 1.330 56.197 54.840 0.045 0.000 0.752 66 L CB -0.481 41.485 42.059 -0.156 0.000 0.899 66 L HN 0.253 nan 8.230 nan 0.000 0.433 67 F N 1.072 121.126 119.950 0.173 0.000 2.102 67 F HA -0.275 4.252 4.527 -0.001 0.000 0.298 67 F C 2.514 178.514 175.800 0.333 0.000 1.105 67 F CA 1.359 59.535 58.000 0.293 0.000 1.239 67 F CB -0.060 39.096 39.000 0.259 0.000 0.991 67 F HN 0.152 nan 8.300 nan 0.000 0.474 68 N N 0.685 119.515 118.700 0.217 0.000 2.061 68 N HA -0.245 4.494 4.740 -0.001 0.000 0.193 68 N C 1.699 177.284 175.510 0.125 0.000 1.030 68 N CA 1.858 55.005 53.050 0.162 0.000 0.856 68 N CB -0.682 37.862 38.487 0.095 0.000 1.023 68 N HN 0.540 nan 8.380 nan 0.000 0.424 69 Q N 0.190 120.063 119.800 0.122 0.000 2.084 69 Q HA -0.103 4.236 4.340 -0.001 0.000 0.202 69 Q C 1.079 177.141 176.000 0.104 0.000 0.978 69 Q CA 1.098 56.958 55.803 0.094 0.000 0.844 69 Q CB 0.009 28.794 28.738 0.079 0.000 0.898 69 Q HN 0.353 nan 8.270 nan 0.000 0.426 70 D N -0.213 120.291 120.400 0.173 0.000 2.149 70 D HA -0.093 4.547 4.640 -0.001 0.000 0.201 70 D C 1.977 178.383 176.300 0.178 0.000 0.972 70 D CA 0.721 54.818 54.000 0.162 0.000 0.835 70 D CB -0.049 40.893 40.800 0.238 0.000 0.966 70 D HN 0.031 nan 8.370 nan 0.000 0.476 71 V N 1.249 121.243 119.914 0.133 0.000 2.295 71 V HA -0.223 3.896 4.120 -0.001 0.000 0.246 71 V C 2.172 178.236 176.094 -0.049 0.000 1.049 71 V CA 1.676 63.933 62.300 -0.072 0.000 1.024 71 V CB -0.409 31.042 31.823 -0.621 0.000 0.648 71 V HN 0.083 nan 8.190 nan 0.000 0.447 72 D N 0.332 120.729 120.400 -0.006 0.000 2.106 72 D HA -0.202 4.437 4.640 -0.001 0.000 0.191 72 D C 2.183 178.480 176.300 -0.005 0.000 0.997 72 D CA 1.939 55.945 54.000 0.010 0.000 0.834 72 D CB -0.229 40.594 40.800 0.038 0.000 0.956 72 D HN 0.384 nan 8.370 nan 0.000 0.448 73 A N 0.531 123.355 122.820 0.006 0.000 1.902 73 A HA -0.035 4.284 4.320 -0.001 0.000 0.217 73 A C 2.367 179.933 177.584 -0.030 0.000 1.181 73 A CA 2.556 54.586 52.037 -0.013 0.000 0.623 73 A CB -0.899 18.094 19.000 -0.011 0.000 0.818 73 A HN 0.306 nan 8.150 nan 0.000 0.443 74 A N -0.490 122.324 122.820 -0.011 0.000 1.877 74 A HA -0.027 4.292 4.320 -0.001 0.000 0.216 74 A C 2.242 179.787 177.584 -0.065 0.000 1.186 74 A CA 1.872 53.902 52.037 -0.011 0.000 0.620 74 A CB -1.035 18.016 19.000 0.085 0.000 0.822 74 A HN 0.414 nan 8.150 nan 0.000 0.443 75 V N 0.117 119.982 119.914 -0.082 0.000 2.287 75 V HA -0.305 3.814 4.120 -0.001 0.000 0.248 75 V C 2.644 178.636 176.094 -0.171 0.000 1.053 75 V CA 2.337 64.541 62.300 -0.160 0.000 1.027 75 V CB -0.874 30.884 31.823 -0.109 0.000 0.646 75 V HN 0.524 nan 8.190 nan 0.000 0.447 76 R N 0.065 120.506 120.500 -0.099 0.000 2.105 76 R HA -0.136 4.203 4.340 -0.001 0.000 0.239 76 R C 2.461 178.710 176.300 -0.086 0.000 1.135 76 R CA 1.536 57.587 56.100 -0.081 0.000 0.967 76 R CB -0.845 29.427 30.300 -0.046 0.000 0.861 76 R HN 0.617 nan 8.270 nan 0.000 0.442 77 G N 1.069 109.820 108.800 -0.081 0.000 2.408 77 G HA2 -0.209 3.751 3.960 -0.001 0.000 0.217 77 G HA3 -0.209 3.751 3.960 -0.001 0.000 0.217 77 G C 1.460 176.307 174.900 -0.088 0.000 1.150 77 G CA 0.437 45.494 45.100 -0.072 0.000 0.776 77 G HN 0.155 nan 8.290 nan 0.000 0.542 78 I N 0.442 120.932 120.570 -0.134 0.000 2.127 78 I HA -0.164 4.005 4.170 -0.001 0.000 0.241 78 I C 2.654 178.673 176.117 -0.164 0.000 1.075 78 I CA 0.936 62.134 61.300 -0.170 0.000 1.334 78 I CB -0.203 37.602 38.000 -0.325 0.000 1.040 78 I HN 0.116 nan 8.210 nan 0.000 0.405 79 L N -0.092 121.013 121.223 -0.197 0.000 2.201 79 L HA -0.125 4.214 4.340 -0.001 0.000 0.212 79 L C 2.527 179.357 176.870 -0.067 0.000 1.105 79 L CA 1.005 55.766 54.840 -0.133 0.000 0.775 79 L CB -0.524 41.458 42.059 -0.128 0.000 0.913 79 L HN 0.189 nan 8.230 nan 0.000 0.440 80 R N -0.331 120.132 120.500 -0.062 0.000 2.240 80 R HA 0.017 4.356 4.340 -0.001 0.000 0.203 80 R C 0.778 177.061 176.300 -0.029 0.000 1.011 80 R CA 0.021 56.098 56.100 -0.038 0.000 1.007 80 R CB -0.070 30.208 30.300 -0.036 0.000 0.911 80 R HN 0.277 nan 8.270 nan 0.000 0.468 81 N N 0.474 119.155 118.700 -0.033 0.000 2.426 81 N HA 0.088 4.827 4.740 -0.001 0.000 0.275 81 N C 0.334 175.840 175.510 -0.007 0.000 1.019 81 N CA 0.081 53.119 53.050 -0.019 0.000 0.941 81 N CB 1.780 40.254 38.487 -0.022 0.000 1.123 81 N HN -0.006 nan 8.380 nan 0.000 0.486 82 A N 4.162 126.981 122.820 -0.002 0.000 2.070 82 A HA -0.120 4.199 4.320 -0.001 0.000 0.220 82 A C 1.711 179.302 177.584 0.012 0.000 1.159 82 A CA 1.387 53.427 52.037 0.005 0.000 0.656 82 A CB 0.027 19.029 19.000 0.004 0.000 0.800 82 A HN 0.716 nan 8.150 nan 0.000 0.453 83 K N -0.593 119.814 120.400 0.012 0.000 2.284 83 K HA 0.303 4.622 4.320 -0.001 0.000 0.198 83 K C 1.536 178.153 176.600 0.028 0.000 1.048 83 K CA 0.500 56.799 56.287 0.019 0.000 0.987 83 K CB -0.091 32.421 32.500 0.021 0.000 0.800 83 K HN 0.429 nan 8.250 nan 0.000 0.486 84 L N 0.407 121.644 121.223 0.023 0.000 2.168 84 L HA 0.083 4.422 4.340 -0.001 0.000 0.203 84 L C 2.370 179.278 176.870 0.063 0.000 1.078 84 L CA 0.626 55.487 54.840 0.036 0.000 0.780 84 L CB -0.233 41.829 42.059 0.006 0.000 0.939 84 L HN 0.095 nan 8.230 nan 0.000 0.451 85 K N 0.911 121.333 120.400 0.036 0.000 2.020 85 K HA -0.178 4.141 4.320 -0.001 0.000 0.212 85 K C -0.555 176.112 176.600 0.113 0.000 1.050 85 K CA 1.876 58.198 56.287 0.059 0.000 0.929 85 K CB -0.845 31.669 32.500 0.024 0.000 0.714 85 K HN 0.153 nan 8.250 nan 0.000 0.443 86 P HA -0.115 nan 4.420 nan 0.000 0.220 86 P C 1.504 178.859 177.300 0.091 0.000 1.148 86 P CA 1.025 64.170 63.100 0.075 0.000 0.803 86 P CB -0.010 31.717 31.700 0.045 0.000 0.782 87 V N -0.748 119.227 119.914 0.102 0.000 2.270 87 V HA -0.248 3.871 4.120 -0.001 0.000 0.245 87 V C 2.596 178.789 176.094 0.165 0.000 1.043 87 V CA 1.730 64.096 62.300 0.110 0.000 1.014 87 V CB -1.567 30.311 31.823 0.091 0.000 0.645 87 V HN -0.018 nan 8.190 nan 0.000 0.447 88 Y N 1.414 121.750 120.300 0.060 0.000 2.128 88 Y HA -0.285 4.263 4.550 -0.003 0.000 0.284 88 Y C 2.428 178.364 175.900 0.060 0.000 1.154 88 Y CA 2.161 60.301 58.100 0.067 0.000 1.149 88 Y CB -0.270 38.218 38.460 0.047 0.000 0.976 88 Y HN 0.300 nan 8.280 nan 0.000 0.505 89 D N -0.676 119.848 120.400 0.205 0.000 2.182 89 D HA -0.177 4.463 4.640 -0.001 0.000 0.201 89 D C 2.393 178.713 176.300 0.033 0.000 0.986 89 D CA 1.618 55.680 54.000 0.103 0.000 0.847 89 D CB -0.431 40.440 40.800 0.118 0.000 0.942 89 D HN 0.508 nan 8.370 nan 0.000 0.467 90 S N -0.568 115.162 115.700 0.050 0.000 2.461 90 S HA -0.013 4.456 4.470 -0.001 0.000 0.228 90 S C 1.062 175.699 174.600 0.061 0.000 1.005 90 S CA -0.016 58.214 58.200 0.050 0.000 0.942 90 S CB -0.158 63.077 63.200 0.058 0.000 0.776 90 S HN 0.103 nan 8.310 nan 0.000 0.514 91 L N 3.167 124.407 121.223 0.028 0.000 2.399 91 L HA 0.349 4.688 4.340 -0.001 0.000 0.266 91 L C 0.633 177.468 176.870 -0.059 0.000 1.114 91 L CA -0.877 53.984 54.840 0.036 0.000 0.804 91 L CB 0.576 42.645 42.059 0.016 0.000 1.146 91 L HN 0.405 nan 8.230 nan 0.000 0.451 92 D N 1.471 121.842 120.400 -0.049 0.000 2.384 92 D HA 0.054 4.693 4.640 -0.001 0.000 0.244 92 D C 0.741 176.943 176.300 -0.162 0.000 1.251 92 D CA -0.135 53.807 54.000 -0.097 0.000 0.961 92 D CB 1.325 42.064 40.800 -0.102 0.000 1.116 92 D HN 0.568 nan 8.370 nan 0.000 0.484 93 A N 0.444 123.180 122.820 -0.140 0.000 1.969 93 A HA -0.061 4.258 4.320 -0.001 0.000 0.218 93 A C 2.358 179.840 177.584 -0.171 0.000 1.169 93 A CA 1.127 53.087 52.037 -0.127 0.000 0.635 93 A CB -0.736 18.237 19.000 -0.045 0.000 0.810 93 A HN 0.426 nan 8.150 nan 0.000 0.445 94 V N 0.067 119.810 119.914 -0.285 0.000 2.323 94 V HA -0.221 3.898 4.120 -0.001 0.000 0.244 94 V C 2.575 178.334 176.094 -0.558 0.000 1.041 94 V CA 2.051 64.006 62.300 -0.575 0.000 1.025 94 V CB -0.797 30.526 31.823 -0.833 0.000 0.656 94 V HN 0.516 nan 8.190 nan 0.000 0.451 95 R N -0.196 120.049 120.500 -0.424 0.000 2.120 95 R HA -0.099 4.240 4.340 -0.001 0.000 0.234 95 R C 2.499 178.669 176.300 -0.216 0.000 1.123 95 R CA 1.111 57.006 56.100 -0.341 0.000 0.975 95 R CB -0.359 29.840 30.300 -0.168 0.000 0.866 95 R HN 0.468 nan 8.270 nan 0.000 0.446 96 R N 0.528 120.905 120.500 -0.205 0.000 2.091 96 R HA -0.136 4.203 4.340 -0.001 0.000 0.238 96 R C 2.346 178.621 176.300 -0.042 0.000 1.136 96 R CA 1.590 57.575 56.100 -0.193 0.000 0.959 96 R CB -0.385 29.639 30.300 -0.460 0.000 0.856 96 R HN 0.217 nan 8.270 nan 0.000 0.437 97 A N 0.979 123.736 122.820 -0.106 0.000 1.933 97 A HA -0.124 4.196 4.320 -0.001 0.000 0.218 97 A C 2.348 179.854 177.584 -0.131 0.000 1.175 97 A CA 1.656 53.669 52.037 -0.040 0.000 0.628 97 A CB -0.624 18.445 19.000 0.116 0.000 0.814 97 A HN 0.421 nan 8.150 nan 0.000 0.444 98 A N -0.573 122.033 122.820 -0.358 0.000 1.908 98 A HA -0.073 4.246 4.320 -0.001 0.000 0.218 98 A C 2.129 179.508 177.584 -0.341 0.000 1.181 98 A CA 1.775 53.457 52.037 -0.592 0.000 0.627 98 A CB -0.590 17.501 19.000 -1.516 0.000 0.818 98 A HN 0.612 nan 8.150 nan 0.000 0.445 99 L N -0.038 121.148 121.223 -0.061 0.000 2.056 99 L HA -0.083 4.256 4.340 -0.001 0.000 0.207 99 L C 2.237 179.179 176.870 0.120 0.000 1.078 99 L CA 1.618 56.611 54.840 0.255 0.000 0.749 99 L CB -0.396 41.896 42.059 0.388 0.000 0.901 99 L HN 0.453 nan 8.230 nan 0.000 0.433 100 I N -0.417 120.215 120.570 0.102 0.000 2.226 100 I HA -0.311 3.858 4.170 -0.001 0.000 0.245 100 I C 2.370 178.520 176.117 0.055 0.000 1.100 100 I CA 1.388 62.727 61.300 0.064 0.000 1.374 100 I CB -0.681 37.341 38.000 0.038 0.000 1.057 100 I HN 0.426 nan 8.210 nan 0.000 0.413 101 N N 1.502 120.212 118.700 0.016 0.000 2.069 101 N HA -0.199 4.540 4.740 -0.001 0.000 0.191 101 N C 1.955 177.523 175.510 0.096 0.000 1.031 101 N CA 1.827 54.901 53.050 0.040 0.000 0.852 101 N CB -0.127 38.376 38.487 0.027 0.000 1.018 101 N HN 0.285 nan 8.380 nan 0.000 0.423 102 M N -0.057 119.549 119.600 0.010 0.000 2.080 102 M HA -0.147 4.333 4.480 -0.001 0.000 0.260 102 M C 2.236 178.472 176.300 -0.106 0.000 1.068 102 M CA 1.213 56.419 55.300 -0.158 0.000 1.109 102 M CB -0.278 32.113 32.600 -0.349 0.000 1.342 102 M HN -0.042 nan 8.290 nan 0.000 0.405 103 V N -0.175 119.721 119.914 -0.030 0.000 2.358 103 V HA -0.259 3.860 4.120 -0.001 0.000 0.246 103 V C 2.122 178.245 176.094 0.048 0.000 1.047 103 V CA 1.777 64.068 62.300 -0.014 0.000 1.035 103 V CB -0.779 31.038 31.823 -0.011 0.000 0.658 103 V HN 0.354 nan 8.190 nan 0.000 0.452 104 F N 0.701 120.632 119.950 -0.032 0.000 2.126 104 F HA -0.263 4.263 4.527 -0.002 0.000 0.299 104 F C 2.577 178.392 175.800 0.026 0.000 1.096 104 F CA 2.441 60.445 58.000 0.007 0.000 1.255 104 F CB -0.185 38.836 39.000 0.036 0.000 0.997 104 F HN 0.140 nan 8.300 nan 0.000 0.479 105 Q N -0.019 119.955 119.800 0.290 0.000 2.049 105 Q HA -0.166 4.173 4.340 -0.001 0.000 0.198 105 Q C 1.882 177.933 176.000 0.084 0.000 0.971 105 Q CA 1.946 57.884 55.803 0.225 0.000 0.833 105 Q CB -0.064 28.825 28.738 0.252 0.000 0.896 105 Q HN 0.623 nan 8.270 nan 0.000 0.434 106 M N -2.548 117.057 119.600 0.007 0.000 2.300 106 M HA 0.415 4.894 4.480 -0.001 0.000 0.313 106 M C 0.315 176.599 176.300 -0.027 0.000 0.988 106 M CA 0.394 55.690 55.300 -0.006 0.000 1.012 106 M CB 1.518 34.096 32.600 -0.037 0.000 1.586 106 M HN 0.114 nan 8.290 nan 0.000 0.562 107 G N 2.594 111.365 108.800 -0.049 0.000 2.733 107 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.686 107 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.686 107 G C 0.038 174.911 174.900 -0.045 0.000 1.373 107 G CA 0.161 45.228 45.100 -0.054 0.000 0.838 107 G HN 0.747 nan 8.290 nan 0.000 0.588 108 E N -0.528 119.646 120.200 -0.043 0.000 2.077 108 E HA -0.155 4.194 4.350 -0.001 0.000 0.193 108 E C 2.223 178.814 176.600 -0.015 0.000 0.989 108 E CA 2.143 58.522 56.400 -0.035 0.000 0.800 108 E CB -0.362 29.316 29.700 -0.037 0.000 0.746 108 E HN 0.581 nan 8.360 nan 0.000 0.452 109 T N 0.259 114.808 114.554 -0.009 0.000 2.746 109 T HA -0.070 4.280 4.350 -0.001 0.000 0.267 109 T C 1.779 176.501 174.700 0.037 0.000 1.039 109 T CA 1.242 63.348 62.100 0.010 0.000 1.142 109 T CB -0.610 68.260 68.868 0.005 0.000 0.866 109 T HN 0.466 nan 8.240 nan 0.000 0.444 110 G N 1.227 110.049 108.800 0.038 0.000 2.421 110 G HA2 -0.175 3.784 3.960 -0.001 0.000 0.216 110 G HA3 -0.175 3.784 3.960 -0.001 0.000 0.216 110 G C 1.700 176.689 174.900 0.148 0.000 1.171 110 G CA 0.979 46.134 45.100 0.091 0.000 0.775 110 G HN 0.442 nan 8.290 nan 0.000 0.543 111 V N 1.693 121.614 119.914 0.011 0.000 2.358 111 V HA -0.103 4.016 4.120 -0.001 0.000 0.246 111 V C 3.324 179.472 176.094 0.090 0.000 1.047 111 V CA 1.837 64.094 62.300 -0.070 0.000 1.035 111 V CB -0.989 30.721 31.823 -0.188 0.000 0.658 111 V HN 0.462 nan 8.190 nan 0.000 0.452 112 A N 0.824 123.682 122.820 0.065 0.000 2.084 112 A HA -0.130 4.190 4.320 -0.001 0.000 0.221 112 A C 2.305 179.951 177.584 0.104 0.000 1.161 112 A CA 1.779 53.857 52.037 0.068 0.000 0.653 112 A CB -1.061 17.960 19.000 0.035 0.000 0.802 112 A HN 0.574 nan 8.150 nan 0.000 0.457 113 G N -1.863 107.027 108.800 0.149 0.000 2.559 113 G HA2 -0.020 3.940 3.960 -0.001 0.000 0.216 113 G HA3 -0.020 3.940 3.960 -0.001 0.000 0.216 113 G C 0.646 175.596 174.900 0.084 0.000 1.126 113 G CA 0.155 45.320 45.100 0.108 0.000 0.778 113 G HN 0.481 nan 8.290 nan 0.000 0.543 114 F N 2.077 122.011 119.950 -0.026 0.000 2.913 114 F HA 0.160 4.686 4.527 -0.002 0.000 0.306 114 F C 2.068 177.851 175.800 -0.029 0.000 1.205 114 F CA -0.385 57.600 58.000 -0.025 0.000 1.359 114 F CB -0.135 38.836 39.000 -0.049 0.000 1.260 114 F HN -0.040 nan 8.300 nan 0.000 0.545 115 T N -0.537 114.058 114.554 0.068 0.000 2.624 115 T HA -0.277 4.072 4.350 -0.001 0.000 0.268 115 T C 1.975 176.689 174.700 0.023 0.000 1.041 115 T CA 1.826 63.946 62.100 0.035 0.000 1.159 115 T CB -0.129 68.742 68.868 0.005 0.000 0.863 115 T HN 0.375 nan 8.240 nan 0.000 0.434 116 N N 0.935 119.639 118.700 0.006 0.000 2.120 116 N HA -0.026 4.713 4.740 -0.001 0.000 0.188 116 N C 2.248 177.765 175.510 0.010 0.000 1.024 116 N CA 1.089 54.138 53.050 -0.002 0.000 0.852 116 N CB -0.616 37.861 38.487 -0.016 0.000 1.003 116 N HN 0.287 nan 8.380 nan 0.000 0.424 117 S N 1.435 117.165 115.700 0.051 0.000 2.359 117 S HA -0.003 4.466 4.470 -0.001 0.000 0.224 117 S C 2.170 176.760 174.600 -0.017 0.000 1.035 117 S CA 0.711 58.940 58.200 0.049 0.000 1.018 117 S CB -0.302 62.998 63.200 0.166 0.000 0.876 117 S HN 0.241 nan 8.310 nan 0.000 0.448 118 L N 0.877 122.104 121.223 0.008 0.000 2.046 118 L HA -0.111 4.228 4.340 -0.001 0.000 0.208 118 L C 2.732 179.587 176.870 -0.025 0.000 1.077 118 L CA 1.338 56.166 54.840 -0.020 0.000 0.747 118 L CB -0.462 41.608 42.059 0.018 0.000 0.896 118 L HN 0.255 nan 8.230 nan 0.000 0.432 119 R N 0.324 120.813 120.500 -0.019 0.000 2.083 119 R HA -0.183 4.156 4.340 -0.001 0.000 0.237 119 R C 2.366 178.628 176.300 -0.063 0.000 1.137 119 R CA 1.666 57.746 56.100 -0.033 0.000 0.951 119 R CB -0.169 30.114 30.300 -0.027 0.000 0.851 119 R HN 0.254 nan 8.270 nan 0.000 0.434 120 M N 0.352 119.912 119.600 -0.066 0.000 2.159 120 M HA -0.179 4.300 4.480 -0.001 0.000 0.263 120 M C 2.224 178.433 176.300 -0.152 0.000 1.063 120 M CA 1.528 56.767 55.300 -0.102 0.000 1.110 120 M CB -0.202 32.356 32.600 -0.069 0.000 1.374 120 M HN 0.206 nan 8.290 nan 0.000 0.411 121 L N -0.359 120.805 121.223 -0.099 0.000 2.017 121 L HA -0.250 4.089 4.340 -0.001 0.000 0.208 121 L C 2.656 179.481 176.870 -0.075 0.000 1.073 121 L CA 1.501 56.318 54.840 -0.040 0.000 0.745 121 L CB -0.689 41.338 42.059 -0.053 0.000 0.894 121 L HN 0.389 nan 8.230 nan 0.000 0.432 122 Q N -0.105 119.660 119.800 -0.059 0.000 2.135 122 Q HA -0.261 4.078 4.340 -0.001 0.000 0.204 122 Q C 2.076 178.001 176.000 -0.124 0.000 0.981 122 Q CA 1.580 57.353 55.803 -0.049 0.000 0.856 122 Q CB 0.071 28.794 28.738 -0.025 0.000 0.902 122 Q HN 0.536 nan 8.270 nan 0.000 0.425 123 Q N -0.203 119.488 119.800 -0.183 0.000 2.472 123 Q HA -0.014 4.325 4.340 -0.001 0.000 0.208 123 Q C -0.353 175.411 176.000 -0.393 0.000 0.958 123 Q CA 0.344 56.014 55.803 -0.221 0.000 0.932 123 Q CB 0.376 29.007 28.738 -0.178 0.000 1.007 123 Q HN 0.214 nan 8.270 nan 0.000 0.508 124 K N 0.288 120.283 120.400 -0.675 0.000 3.129 124 K HA -0.201 4.118 4.320 -0.001 0.000 0.273 124 K C -0.716 175.080 176.600 -1.340 0.000 1.123 124 K CA 0.518 55.902 56.287 -1.505 0.000 0.800 124 K CB -1.361 30.559 32.500 -0.968 0.000 1.238 124 K HN 0.254 nan 8.250 nan 0.000 0.492 125 R N 0.323 120.368 120.500 -0.759 0.000 3.235 125 R HA 0.091 4.430 4.340 -0.001 0.000 0.232 125 R C 0.690 176.850 176.300 -0.232 0.000 1.475 125 R CA -0.259 55.592 56.100 -0.415 0.000 1.405 125 R CB -0.209 29.957 30.300 -0.223 0.000 1.266 125 R HN 0.298 nan 8.270 nan 0.000 0.650 126 W N 0.552 121.855 121.300 0.004 0.000 2.358 126 W HA -0.145 4.515 4.660 0.000 0.000 0.303 126 W C 1.286 177.820 176.519 0.025 0.000 1.208 126 W CA 0.258 57.615 57.345 0.020 0.000 1.274 126 W CB 0.052 29.532 29.460 0.035 0.000 1.138 126 W HN 0.378 nan 8.180 nan 0.000 0.515 127 D N 0.344 120.880 120.400 0.226 0.000 2.117 127 D HA -0.144 4.495 4.640 -0.001 0.000 0.198 127 D C 1.766 178.118 176.300 0.088 0.000 0.982 127 D CA 1.448 55.531 54.000 0.139 0.000 0.828 127 D CB -0.401 40.455 40.800 0.094 0.000 0.967 127 D HN 0.232 nan 8.370 nan 0.000 0.464 128 E N 0.534 120.764 120.200 0.051 0.000 2.072 128 E HA -0.083 4.267 4.350 -0.001 0.000 0.191 128 E C 2.088 178.709 176.600 0.034 0.000 0.985 128 E CA 1.101 57.514 56.400 0.022 0.000 0.801 128 E CB -0.106 29.585 29.700 -0.014 0.000 0.750 128 E HN 0.199 nan 8.360 nan 0.000 0.452 129 A N 1.434 124.283 122.820 0.048 0.000 1.883 129 A HA -0.203 4.117 4.320 -0.001 0.000 0.217 129 A C 2.408 180.046 177.584 0.091 0.000 1.186 129 A CA 1.942 54.011 52.037 0.052 0.000 0.624 129 A CB -0.932 18.099 19.000 0.052 0.000 0.822 129 A HN 0.307 nan 8.150 nan 0.000 0.444 130 A N -0.633 122.266 122.820 0.132 0.000 1.883 130 A HA -0.045 4.275 4.320 -0.001 0.000 0.217 130 A C 2.257 179.889 177.584 0.080 0.000 1.186 130 A CA 1.926 54.050 52.037 0.146 0.000 0.624 130 A CB -1.079 18.014 19.000 0.155 0.000 0.822 130 A HN 0.436 nan 8.150 nan 0.000 0.444 131 V N 1.190 121.131 119.914 0.045 0.000 2.287 131 V HA -0.293 3.826 4.120 -0.001 0.000 0.248 131 V C 2.537 178.629 176.094 -0.003 0.000 1.053 131 V CA 2.265 64.562 62.300 -0.004 0.000 1.027 131 V CB -0.928 30.892 31.823 -0.004 0.000 0.646 131 V HN 0.757 nan 8.190 nan 0.000 0.447 132 N N 0.021 118.740 118.700 0.032 0.000 2.188 132 N HA -0.112 4.627 4.740 -0.001 0.000 0.184 132 N C 1.903 177.484 175.510 0.119 0.000 1.018 132 N CA 1.283 54.359 53.050 0.044 0.000 0.858 132 N CB -0.064 38.447 38.487 0.039 0.000 0.989 132 N HN 0.431 nan 8.380 nan 0.000 0.426 133 L N 0.891 122.233 121.223 0.199 0.000 2.079 133 L HA -0.143 4.196 4.340 -0.001 0.000 0.210 133 L C 2.489 179.605 176.870 0.411 0.000 1.081 133 L CA 1.334 56.429 54.840 0.426 0.000 0.752 133 L CB -0.363 41.970 42.059 0.457 0.000 0.896 133 L HN 0.176 nan 8.230 nan 0.000 0.433 134 A N -0.597 122.269 122.820 0.077 0.000 2.119 134 A HA -0.096 4.224 4.320 -0.001 0.000 0.217 134 A C 1.257 178.704 177.584 -0.228 0.000 1.153 134 A CA 0.707 52.539 52.037 -0.341 0.000 0.692 134 A CB -0.236 18.310 19.000 -0.757 0.000 0.799 134 A HN 0.268 nan 8.150 nan 0.000 0.458 135 K N 1.879 122.251 120.400 -0.047 0.000 2.307 135 K HA 0.260 4.579 4.320 -0.001 0.000 0.240 135 K C -0.692 175.940 176.600 0.052 0.000 1.214 135 K CA 0.226 56.504 56.287 -0.015 0.000 1.149 135 K CB -0.140 32.342 32.500 -0.029 0.000 1.668 135 K HN 0.483 nan 8.250 nan 0.000 0.314 136 S N -0.841 114.948 115.700 0.149 0.000 2.547 136 S HA 0.266 4.735 4.470 -0.001 0.000 0.270 136 S C 0.526 175.284 174.600 0.263 0.000 1.150 136 S CA -1.173 57.155 58.200 0.213 0.000 0.850 136 S CB 2.005 65.485 63.200 0.467 0.000 1.118 136 S HN 0.509 nan 8.310 nan 0.000 0.461 137 R N 0.009 120.643 120.500 0.224 0.000 2.091 137 R HA -0.151 4.188 4.340 -0.001 0.000 0.238 137 R C 1.835 178.322 176.300 0.312 0.000 1.136 137 R CA 2.240 58.471 56.100 0.219 0.000 0.959 137 R CB -0.475 29.930 30.300 0.175 0.000 0.856 137 R HN 0.811 nan 8.270 nan 0.000 0.437 138 W N 0.640 122.081 121.300 0.235 0.000 2.302 138 W HA -0.322 4.338 4.660 -0.000 0.000 0.320 138 W C 1.908 178.555 176.519 0.213 0.000 1.241 138 W CA 2.021 59.512 57.345 0.242 0.000 1.264 138 W CB -1.029 28.640 29.460 0.348 0.000 1.154 138 W HN 0.219 nan 8.180 nan 0.000 0.483 139 Y N 1.417 121.698 120.300 -0.032 0.000 2.200 139 Y HA -0.195 4.354 4.550 -0.001 0.000 0.290 139 Y C 2.140 177.952 175.900 -0.146 0.000 1.137 139 Y CA 2.658 60.579 58.100 -0.299 0.000 1.163 139 Y CB -0.861 37.514 38.460 -0.143 0.000 0.988 139 Y HN 0.010 nan 8.280 nan 0.000 0.518 140 N N -0.598 118.181 118.700 0.132 0.000 2.331 140 N HA -0.153 4.587 4.740 -0.001 0.000 0.180 140 N C 1.581 177.065 175.510 -0.043 0.000 1.019 140 N CA 1.162 54.243 53.050 0.051 0.000 0.881 140 N CB -0.020 38.538 38.487 0.117 0.000 0.972 140 N HN 0.363 nan 8.380 nan 0.000 0.435 141 Q N -0.506 119.282 119.800 -0.021 0.000 2.204 141 Q HA 0.066 4.405 4.340 -0.001 0.000 0.198 141 Q C 0.483 176.437 176.000 -0.077 0.000 0.946 141 Q CA 1.030 56.821 55.803 -0.021 0.000 0.859 141 Q CB 0.113 28.878 28.738 0.044 0.000 0.946 141 Q HN 0.418 nan 8.270 nan 0.000 0.474 142 T N -1.826 112.636 114.554 -0.152 0.000 3.504 142 T HA 0.294 4.643 4.350 -0.001 0.000 0.286 142 T C -2.320 172.146 174.700 -0.390 0.000 1.530 142 T CA -1.571 60.414 62.100 -0.192 0.000 1.652 142 T CB 1.273 70.095 68.868 -0.076 0.000 0.895 142 T HN -0.117 nan 8.240 nan 0.000 0.674 143 P HA -0.077 nan 4.420 nan 0.000 0.216 143 P C 1.178 178.172 177.300 -0.510 0.000 1.153 143 P CA 1.076 63.732 63.100 -0.741 0.000 0.848 143 P CB 0.215 31.535 31.700 -0.634 0.000 0.787 144 N N -0.349 118.170 118.700 -0.302 0.000 2.106 144 N HA -0.119 4.620 4.740 -0.001 0.000 0.188 144 N C 1.976 177.375 175.510 -0.185 0.000 1.029 144 N CA 0.853 53.778 53.050 -0.208 0.000 0.848 144 N CB -0.830 37.571 38.487 -0.143 0.000 1.007 144 N HN 0.086 nan 8.380 nan 0.000 0.423 145 R N 0.930 121.337 120.500 -0.156 0.000 2.073 145 R HA 0.005 4.344 4.340 -0.001 0.000 0.234 145 R C 1.869 178.114 176.300 -0.091 0.000 1.134 145 R CA 1.358 57.419 56.100 -0.066 0.000 0.952 145 R CB -0.357 29.959 30.300 0.026 0.000 0.850 145 R HN 0.195 nan 8.270 nan 0.000 0.433 146 A N 1.533 124.141 122.820 -0.353 0.000 1.908 146 A HA -0.184 4.135 4.320 -0.001 0.000 0.218 146 A C 2.087 179.522 177.584 -0.248 0.000 1.181 146 A CA 1.667 53.298 52.037 -0.677 0.000 0.627 146 A CB -0.372 17.762 19.000 -1.443 0.000 0.818 146 A HN 0.348 nan 8.150 nan 0.000 0.445 147 K N -0.659 119.629 120.400 -0.186 0.000 2.103 147 K HA -0.164 4.156 4.320 -0.001 0.000 0.207 147 K C 2.305 178.905 176.600 0.000 0.000 1.048 147 K CA 1.566 57.848 56.287 -0.008 0.000 0.930 147 K CB -0.211 32.264 32.500 -0.041 0.000 0.716 147 K HN 0.413 nan 8.250 nan 0.000 0.444 148 R N 0.428 120.889 120.500 -0.065 0.000 2.075 148 R HA -0.084 4.255 4.340 -0.001 0.000 0.232 148 R C 2.354 178.708 176.300 0.090 0.000 1.126 148 R CA 1.178 57.202 56.100 -0.126 0.000 0.963 148 R CB -0.348 29.701 30.300 -0.418 0.000 0.858 148 R HN 0.016 nan 8.270 nan 0.000 0.435 149 V N 1.375 121.412 119.914 0.205 0.000 2.307 149 V HA -0.224 3.895 4.120 -0.001 0.000 0.245 149 V C 2.276 178.528 176.094 0.264 0.000 1.045 149 V CA 1.655 64.121 62.300 0.277 0.000 1.024 149 V CB -0.380 31.733 31.823 0.483 0.000 0.651 149 V HN 0.257 nan 8.190 nan 0.000 0.449 150 I N 0.185 120.972 120.570 0.363 0.000 2.208 150 I HA -0.268 3.902 4.170 -0.001 0.000 0.245 150 I C 2.553 178.822 176.117 0.255 0.000 1.097 150 I CA 1.959 63.499 61.300 0.401 0.000 1.363 150 I CB -0.689 37.501 38.000 0.317 0.000 1.051 150 I HN 0.313 nan 8.210 nan 0.000 0.413 151 T N -0.052 114.588 114.554 0.143 0.000 2.759 151 T HA -0.168 4.181 4.350 -0.001 0.000 0.269 151 T C 1.866 176.579 174.700 0.023 0.000 1.042 151 T CA 1.974 64.119 62.100 0.074 0.000 1.140 151 T CB -0.344 68.544 68.868 0.035 0.000 0.864 151 T HN 0.406 nan 8.240 nan 0.000 0.455 152 T N 1.355 115.909 114.554 0.001 0.000 2.777 152 T HA 0.036 4.386 4.350 -0.001 0.000 0.266 152 T C 1.604 176.159 174.700 -0.242 0.000 1.040 152 T CA 0.920 62.921 62.100 -0.164 0.000 1.141 152 T CB -0.515 68.235 68.868 -0.196 0.000 0.868 152 T HN 0.394 nan 8.240 nan 0.000 0.444 153 F N 1.037 120.930 119.950 -0.096 0.000 2.171 153 F HA -0.017 4.510 4.527 -0.000 0.000 0.300 153 F C 2.814 178.486 175.800 -0.213 0.000 1.090 153 F CA 0.777 58.697 58.000 -0.134 0.000 1.293 153 F CB -0.069 38.963 39.000 0.054 0.000 1.013 153 F HN -0.037 nan 8.300 nan 0.000 0.486 154 R N 0.156 120.724 120.500 0.112 0.000 2.073 154 R HA -0.134 4.206 4.340 -0.001 0.000 0.229 154 R C 2.115 178.332 176.300 -0.138 0.000 1.120 154 R CA 1.946 58.089 56.100 0.072 0.000 0.967 154 R CB -0.322 30.049 30.300 0.118 0.000 0.862 154 R HN 0.349 nan 8.270 nan 0.000 0.436 155 T N -4.603 109.840 114.554 -0.185 0.000 3.015 155 T HA 0.186 4.535 4.350 -0.001 0.000 0.250 155 T C 1.265 175.769 174.700 -0.326 0.000 1.057 155 T CA 0.523 62.500 62.100 -0.204 0.000 1.066 155 T CB 0.654 69.455 68.868 -0.112 0.000 0.959 155 T HN 0.353 nan 8.240 nan 0.000 0.488 156 G N 1.997 110.540 108.800 -0.429 0.000 2.203 156 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.263 156 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.263 156 G C 0.237 174.888 174.900 -0.415 0.000 1.012 156 G CA 0.890 45.707 45.100 -0.473 0.000 0.749 156 G HN 1.256 nan 8.290 nan 0.000 0.512 157 T N -4.837 109.504 114.554 -0.356 0.000 2.888 157 T HA 0.589 4.938 4.350 -0.001 0.000 0.288 157 T C 0.413 174.930 174.700 -0.305 0.000 1.063 157 T CA -0.544 61.376 62.100 -0.301 0.000 1.010 157 T CB 1.314 70.117 68.868 -0.108 0.000 1.214 157 T HN 0.279 nan 8.240 nan 0.000 0.533 158 W N 0.236 121.538 121.300 0.002 0.000 3.325 158 W HA 0.246 4.906 4.660 -0.001 0.000 0.370 158 W C 0.847 177.428 176.519 0.103 0.000 1.169 158 W CA -0.594 56.790 57.345 0.065 0.000 1.874 158 W CB 0.070 29.549 29.460 0.031 0.000 1.076 158 W HN 0.726 nan 8.180 nan 0.000 0.684 159 D N 0.899 121.431 120.400 0.219 0.000 2.158 159 D HA -0.216 4.423 4.640 -0.001 0.000 0.197 159 D C 2.242 178.605 176.300 0.106 0.000 0.995 159 D CA 1.712 55.794 54.000 0.136 0.000 0.846 159 D CB -0.552 40.286 40.800 0.063 0.000 0.941 159 D HN 0.176 nan 8.370 nan 0.000 0.456 160 A N -0.668 122.205 122.820 0.089 0.000 2.121 160 A HA -0.148 4.171 4.320 -0.001 0.000 0.218 160 A C 1.310 178.761 177.584 -0.221 0.000 1.154 160 A CA 0.888 52.877 52.037 -0.080 0.000 0.679 160 A CB -0.552 18.356 19.000 -0.154 0.000 0.795 160 A HN 0.302 nan 8.150 nan 0.000 0.458 161 Y N -0.557 119.810 120.300 0.112 0.000 2.444 161 Y HA 0.241 4.790 4.550 -0.001 0.000 0.249 161 Y C 1.045 176.965 175.900 0.033 0.000 1.134 161 Y CA -0.047 58.099 58.100 0.077 0.000 1.261 161 Y CB 0.404 38.928 38.460 0.107 0.000 1.143 161 Y HN 0.109 nan 8.280 nan 0.000 0.523 162 K N 0.000 120.493 120.400 0.155 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.340 56.287 0.088 0.000 0.838 162 K CB 0.000 32.557 32.500 0.095 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543