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 1iil_1_C DATA FIRST_RESID 24 DATA SEQUENCE GHFKDPKRLY CKNGGFFLRI HPDGRVDGVR EKSDPHIKLQ LQAEERGVVS DATA SEQUENCE IKGVSANRYL AMKEDGRLLA SKSVTDECFF FERLESNNYN TYRSRKYTSW DATA SEQUENCE YVALKRTGQY KLGSKTGPGQ KAILFLPMSA KS 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 24 G HA2 0.000 nan 3.960 nan 0.000 0.244 24 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 24 G C 0.000 174.994 174.900 0.156 0.000 0.946 24 G CA 0.000 45.155 45.100 0.092 0.000 0.502 25 H N 2.261 121.345 119.070 0.024 0.000 2.538 25 H HA 0.534 5.090 4.556 0.001 0.000 0.353 25 H C 1.288 176.613 175.328 -0.004 0.000 1.109 25 H CA -1.198 54.853 56.048 0.005 0.000 1.192 25 H CB 1.074 30.785 29.762 -0.085 0.000 1.555 25 H HN 0.440 nan 8.280 nan 0.000 0.518 26 F N 2.850 122.519 119.950 -0.468 0.000 2.250 26 F HA -0.034 4.494 4.527 0.002 0.000 0.301 26 F C 1.375 177.032 175.800 -0.239 0.000 1.077 26 F CA 1.042 58.864 58.000 -0.297 0.000 1.348 26 F CB -0.218 38.643 39.000 -0.232 0.000 1.040 26 F HN 0.353 nan 8.300 nan 0.000 0.509 27 K N 0.198 119.976 120.400 -1.038 0.000 2.296 27 K HA -0.042 4.279 4.320 0.001 0.000 0.200 27 K C 0.010 176.508 176.600 -0.170 0.000 1.048 27 K CA 0.517 56.502 56.287 -0.503 0.000 0.966 27 K CB -0.309 31.887 32.500 -0.507 0.000 0.754 27 K HN 0.250 nan 8.250 nan 0.000 0.466 28 D N 1.794 122.124 120.400 -0.117 0.000 2.399 28 D HA 0.065 4.706 4.640 0.001 0.000 0.241 28 D C -2.351 173.937 176.300 -0.020 0.000 1.133 28 D CA -1.494 52.487 54.000 -0.031 0.000 0.890 28 D CB 0.538 41.343 40.800 0.008 0.000 1.201 28 D HN -0.072 nan 8.370 nan 0.000 0.432 29 P HA 0.154 nan 4.420 nan 0.000 0.270 29 P C -0.412 176.882 177.300 -0.009 0.000 1.223 29 P CA -0.007 63.081 63.100 -0.020 0.000 0.785 29 P CB 0.774 32.453 31.700 -0.034 0.000 0.923 30 K N 1.014 121.411 120.400 -0.005 0.000 2.495 30 K HA 0.526 4.847 4.320 0.001 0.000 0.268 30 K C -0.509 176.101 176.600 0.016 0.000 1.008 30 K CA -0.948 55.350 56.287 0.017 0.000 0.882 30 K CB 2.339 34.872 32.500 0.054 0.000 1.443 30 K HN 0.288 nan 8.250 nan 0.000 0.447 31 R N 0.878 121.410 120.500 0.053 0.000 2.532 31 R HA 0.469 4.809 4.340 0.001 0.000 0.295 31 R C -0.640 175.813 176.300 0.255 0.000 0.968 31 R CA -0.778 55.381 56.100 0.098 0.000 0.916 31 R CB 0.925 31.220 30.300 -0.008 0.000 1.124 31 R HN 0.340 nan 8.270 nan 0.000 0.463 32 L N 3.712 125.122 121.223 0.312 0.000 2.277 32 L HA 0.309 4.650 4.340 0.001 0.000 0.284 32 L C -0.928 176.293 176.870 0.585 0.000 1.028 32 L CA -0.823 54.240 54.840 0.372 0.000 0.835 32 L CB 0.667 42.803 42.059 0.128 0.000 1.215 32 L HN 0.563 nan 8.230 nan 0.000 0.425 33 Y N 4.097 124.650 120.300 0.420 0.000 2.327 33 Y HA 0.255 4.806 4.550 0.001 0.000 0.336 33 Y C -0.077 175.910 175.900 0.146 0.000 1.035 33 Y CA -0.443 57.761 58.100 0.174 0.000 1.165 33 Y CB 1.164 39.643 38.460 0.032 0.000 1.181 33 Y HN 0.579 nan 8.280 nan 0.000 0.494 34 C N 8.503 127.507 119.300 -0.494 0.000 2.307 34 C HA 0.254 4.714 4.460 0.001 0.000 0.340 34 C C 1.640 176.114 174.990 -0.860 0.000 1.275 34 C CA -0.664 57.900 59.018 -0.757 0.000 1.811 34 C CB -0.407 26.933 27.740 -0.667 0.000 2.372 34 C HN 1.165 nan 8.230 nan 0.000 0.531 35 K N 3.980 124.054 120.400 -0.544 0.000 2.209 35 K HA -0.125 4.195 4.320 0.001 0.000 0.204 35 K C 0.922 177.322 176.600 -0.333 0.000 1.048 35 K CA 1.043 57.127 56.287 -0.339 0.000 0.940 35 K CB -0.164 32.084 32.500 -0.419 0.000 0.729 35 K HN 0.816 nan 8.250 nan 0.000 0.451 36 N N -0.223 118.271 118.700 -0.343 0.000 2.400 36 N HA -0.010 4.730 4.740 0.001 0.000 0.267 36 N C 0.186 175.639 175.510 -0.094 0.000 1.208 36 N CA 0.473 53.404 53.050 -0.197 0.000 0.951 36 N CB 0.407 38.787 38.487 -0.178 0.000 1.227 36 N HN 0.459 nan 8.380 nan 0.000 0.488 37 G N 2.631 111.366 108.800 -0.108 0.000 2.267 37 G HA2 -0.311 3.650 3.960 0.001 0.000 0.257 37 G HA3 -0.311 3.650 3.960 0.001 0.000 0.257 37 G C 0.683 175.264 174.900 -0.533 0.000 0.998 37 G CA 0.158 45.169 45.100 -0.148 0.000 0.620 37 G HN 1.222 nan 8.290 nan 0.000 0.529 38 G N -1.019 107.459 108.800 -0.537 0.000 2.256 38 G HA2 -0.050 3.911 3.960 0.001 0.000 0.272 38 G HA3 -0.050 3.911 3.960 0.001 0.000 0.272 38 G C 0.082 174.471 174.900 -0.852 0.000 1.076 38 G CA 0.446 45.066 45.100 -0.800 0.000 0.882 38 G HN 1.270 nan 8.290 nan 0.000 0.497 39 F N -0.964 118.648 119.950 -0.562 0.000 2.432 39 F HA 0.771 5.299 4.527 0.001 0.000 0.329 39 F C 0.630 176.213 175.800 -0.361 0.000 1.076 39 F CA -1.259 56.535 58.000 -0.342 0.000 1.018 39 F CB 0.977 39.889 39.000 -0.147 0.000 1.201 39 F HN 0.009 nan 8.300 nan 0.000 0.489 40 F N 2.323 122.403 119.950 0.217 0.000 2.394 40 F HA 0.364 4.892 4.527 0.002 0.000 0.340 40 F C 0.042 175.946 175.800 0.173 0.000 1.105 40 F CA -0.828 57.290 58.000 0.195 0.000 1.124 40 F CB 0.954 40.052 39.000 0.163 0.000 1.145 40 F HN 0.161 nan 8.300 nan 0.000 0.505 41 L N 4.751 126.186 121.223 0.354 0.000 2.462 41 L HA 0.218 4.559 4.340 0.001 0.000 0.272 41 L C -0.012 176.926 176.870 0.113 0.000 1.166 41 L CA 0.368 55.326 54.840 0.197 0.000 0.880 41 L CB 0.073 42.183 42.059 0.085 0.000 1.142 41 L HN 0.667 nan 8.230 nan 0.000 0.473 42 R N 5.586 126.112 120.500 0.044 0.000 2.534 42 R HA 0.594 4.935 4.340 0.001 0.000 0.301 42 R C -1.354 174.860 176.300 -0.143 0.000 0.961 42 R CA -0.622 55.446 56.100 -0.053 0.000 0.871 42 R CB 0.980 31.216 30.300 -0.107 0.000 1.170 42 R HN 0.752 nan 8.270 nan 0.000 0.446 43 I N 5.334 125.823 120.570 -0.135 0.000 2.371 43 I HA 0.254 4.425 4.170 0.001 0.000 0.282 43 I C -0.012 176.006 176.117 -0.164 0.000 1.031 43 I CA -0.834 60.394 61.300 -0.120 0.000 1.180 43 I CB 0.928 38.883 38.000 -0.076 0.000 1.336 43 I HN 0.505 nan 8.210 nan 0.000 0.467 44 H N 6.852 125.865 119.070 -0.094 0.000 2.707 44 H HA 0.095 4.652 4.556 0.001 0.000 0.359 44 H C -1.568 173.631 175.328 -0.217 0.000 1.113 44 H CA -1.475 54.425 56.048 -0.247 0.000 1.422 44 H CB 0.889 30.553 29.762 -0.163 0.000 1.443 44 H HN 0.324 nan 8.280 nan 0.000 0.591 45 P HA -0.146 nan 4.420 nan 0.000 0.219 45 P C 0.973 178.259 177.300 -0.024 0.000 1.146 45 P CA 1.524 64.579 63.100 -0.074 0.000 0.808 45 P CB 0.210 31.864 31.700 -0.075 0.000 0.779 46 D N -2.370 118.018 120.400 -0.019 0.000 2.328 46 D HA 0.057 4.698 4.640 0.001 0.000 0.221 46 D C 1.229 177.535 176.300 0.011 0.000 1.072 46 D CA 0.618 54.611 54.000 -0.011 0.000 0.850 46 D CB -0.343 40.435 40.800 -0.037 0.000 0.922 46 D HN 0.202 nan 8.370 nan 0.000 0.516 47 G N 1.196 110.014 108.800 0.029 0.000 2.195 47 G HA2 -0.288 3.673 3.960 0.001 0.000 0.246 47 G HA3 -0.288 3.673 3.960 0.001 0.000 0.246 47 G C 0.344 175.282 174.900 0.063 0.000 0.984 47 G CA -0.255 44.867 45.100 0.037 0.000 0.633 47 G HN 0.382 nan 8.290 nan 0.000 0.525 48 R N -0.111 120.453 120.500 0.105 0.000 2.490 48 R HA 0.520 4.861 4.340 0.001 0.000 0.280 48 R C -0.238 176.199 176.300 0.228 0.000 1.077 48 R CA -0.126 56.073 56.100 0.165 0.000 1.065 48 R CB 1.451 31.829 30.300 0.130 0.000 1.003 48 R HN 0.091 nan 8.270 nan 0.000 0.470 49 V N 3.787 123.823 119.914 0.204 0.000 2.487 49 V HA 0.276 4.397 4.120 0.001 0.000 0.298 49 V C -0.381 175.858 176.094 0.241 0.000 1.028 49 V CA -0.493 61.897 62.300 0.150 0.000 0.860 49 V CB 1.474 33.330 31.823 0.054 0.000 0.991 49 V HN 0.964 nan 8.190 nan 0.000 0.427 50 D N 3.175 123.655 120.400 0.135 0.000 3.057 50 D HA 0.688 5.329 4.640 0.001 0.000 0.328 50 D C -0.223 176.097 176.300 0.033 0.000 1.317 50 D CA -0.353 53.702 54.000 0.092 0.000 0.973 50 D CB 1.593 42.456 40.800 0.104 0.000 1.424 50 D HN 0.715 nan 8.370 nan 0.000 0.569 51 G N -1.224 107.552 108.800 -0.041 0.000 2.620 51 G HA2 0.661 4.621 3.960 0.001 0.000 0.301 51 G HA3 0.661 4.621 3.960 0.001 0.000 0.301 51 G C -0.804 174.187 174.900 0.151 0.000 1.347 51 G CA -0.492 44.622 45.100 0.023 0.000 0.971 51 G HN 1.083 nan 8.290 nan 0.000 0.488 52 V N -0.734 119.400 119.914 0.367 0.000 3.078 52 V HA 0.643 4.764 4.120 0.001 0.000 0.311 52 V C 0.520 176.876 176.094 0.436 0.000 1.138 52 V CA -1.255 61.300 62.300 0.425 0.000 1.007 52 V CB 2.111 34.097 31.823 0.272 0.000 1.045 52 V HN 0.744 nan 8.190 nan 0.000 0.432 53 R N -0.430 120.245 120.500 0.291 0.000 2.254 53 R HA 0.203 4.544 4.340 0.001 0.000 0.195 53 R C 0.209 176.683 176.300 0.290 0.000 0.957 53 R CA 0.115 56.309 56.100 0.156 0.000 1.024 53 R CB 0.350 30.629 30.300 -0.034 0.000 0.952 53 R HN 0.870 nan 8.270 nan 0.000 0.484 54 E N 2.108 122.459 120.200 0.252 0.000 2.081 54 E HA 0.023 4.374 4.350 0.001 0.000 0.270 54 E C 0.991 177.672 176.600 0.134 0.000 1.180 54 E CA 0.204 56.709 56.400 0.176 0.000 0.926 54 E CB 0.884 30.654 29.700 0.117 0.000 1.035 54 E HN 0.144 nan 8.360 nan 0.000 0.418 55 K N 2.611 123.075 120.400 0.107 0.000 2.281 55 K HA -0.156 4.165 4.320 0.001 0.000 0.203 55 K C 1.815 178.323 176.600 -0.153 0.000 1.046 55 K CA 1.754 57.958 56.287 -0.139 0.000 0.938 55 K CB -0.821 31.650 32.500 -0.049 0.000 0.737 55 K HN 0.617 nan 8.250 nan 0.000 0.458 56 S N 0.143 115.808 115.700 -0.058 0.000 2.527 56 S HA -0.031 4.440 4.470 0.001 0.000 0.222 56 S C 0.681 175.239 174.600 -0.069 0.000 0.985 56 S CA 0.147 58.310 58.200 -0.062 0.000 0.921 56 S CB -0.219 62.965 63.200 -0.027 0.000 0.772 56 S HN 0.594 nan 8.310 nan 0.000 0.529 57 D N 3.701 124.071 120.400 -0.050 0.000 2.533 57 D HA 0.036 4.676 4.640 0.001 0.000 0.236 57 D C -1.232 174.991 176.300 -0.128 0.000 1.137 57 D CA -1.053 52.920 54.000 -0.044 0.000 0.867 57 D CB 1.391 42.206 40.800 0.026 0.000 1.170 57 D HN 0.160 nan 8.370 nan 0.000 0.474 58 P HA -0.071 nan 4.420 nan 0.000 0.236 58 P C 0.449 177.485 177.300 -0.440 0.000 1.177 58 P CA 0.719 63.611 63.100 -0.347 0.000 0.773 58 P CB 0.241 31.686 31.700 -0.426 0.000 0.878 59 H N 0.048 119.082 119.070 -0.060 0.000 2.519 59 H HA 0.232 4.788 4.556 0.001 0.000 0.289 59 H C 1.621 176.889 175.328 -0.100 0.000 1.040 59 H CA 0.190 56.185 56.048 -0.088 0.000 1.165 59 H CB 0.032 29.721 29.762 -0.122 0.000 1.462 59 H HN 0.349 nan 8.280 nan 0.000 0.555 60 I N -2.213 118.335 120.570 -0.036 0.000 4.018 60 I HA 0.223 4.393 4.170 0.001 0.000 0.337 60 I C 0.693 176.772 176.117 -0.063 0.000 1.327 60 I CA -0.284 60.999 61.300 -0.029 0.000 1.100 60 I CB 0.338 38.314 38.000 -0.041 0.000 1.025 60 I HN -0.191 nan 8.210 nan 0.000 0.396 61 K N 3.404 123.752 120.400 -0.087 0.000 2.338 61 K HA 0.473 4.794 4.320 0.001 0.000 0.290 61 K C -0.907 175.651 176.600 -0.070 0.000 1.069 61 K CA -0.225 56.011 56.287 -0.085 0.000 0.941 61 K CB 0.545 32.988 32.500 -0.096 0.000 1.023 61 K HN 0.381 nan 8.250 nan 0.000 0.477 62 L N 2.660 123.846 121.223 -0.061 0.000 2.303 62 L HA 0.449 4.790 4.340 0.001 0.000 0.266 62 L C -0.673 176.160 176.870 -0.061 0.000 1.011 62 L CA -1.305 53.490 54.840 -0.075 0.000 0.818 62 L CB 1.795 43.801 42.059 -0.088 0.000 1.326 62 L HN 0.523 nan 8.230 nan 0.000 0.435 63 Q N 1.757 121.514 119.800 -0.072 0.000 2.327 63 Q HA 0.473 4.814 4.340 0.001 0.000 0.270 63 Q C -1.611 174.381 176.000 -0.014 0.000 1.022 63 Q CA -0.316 55.465 55.803 -0.038 0.000 0.773 63 Q CB 1.433 30.146 28.738 -0.042 0.000 1.251 63 Q HN 0.400 nan 8.270 nan 0.000 0.457 64 L N 3.273 124.509 121.223 0.022 0.000 2.334 64 L HA 0.570 4.911 4.340 0.001 0.000 0.277 64 L C -0.478 176.460 176.870 0.114 0.000 1.075 64 L CA -0.254 54.623 54.840 0.061 0.000 0.804 64 L CB 1.406 43.517 42.059 0.086 0.000 1.174 64 L HN 0.786 nan 8.230 nan 0.000 0.438 65 Q N 2.274 122.162 119.800 0.146 0.000 2.263 65 Q HA 0.590 4.930 4.340 0.001 0.000 0.262 65 Q C -1.153 174.959 176.000 0.187 0.000 0.984 65 Q CA -0.396 55.509 55.803 0.170 0.000 0.813 65 Q CB 1.962 30.805 28.738 0.174 0.000 1.299 65 Q HN 0.719 nan 8.270 nan 0.000 0.428 66 A N 2.920 125.835 122.820 0.158 0.000 2.409 66 A HA 0.421 4.742 4.320 0.001 0.000 0.262 66 A C 0.436 178.086 177.584 0.111 0.000 1.113 66 A CA -0.138 51.978 52.037 0.132 0.000 0.790 66 A CB 0.715 19.761 19.000 0.076 0.000 1.046 66 A HN 0.888 nan 8.150 nan 0.000 0.496 67 E N 0.995 121.250 120.200 0.092 0.000 2.307 67 E HA 0.088 4.439 4.350 0.001 0.000 0.195 67 E C 0.494 177.052 176.600 -0.070 0.000 0.975 67 E CA 1.280 57.676 56.400 -0.006 0.000 0.878 67 E CB 0.211 29.807 29.700 -0.174 0.000 0.845 67 E HN 0.865 nan 8.360 nan 0.000 0.488 68 E N -1.838 118.335 120.200 -0.045 0.000 2.442 68 E HA 0.245 4.596 4.350 0.001 0.000 0.278 68 E C -0.921 175.681 176.600 0.003 0.000 1.082 68 E CA -1.036 55.340 56.400 -0.041 0.000 0.861 68 E CB 0.390 30.042 29.700 -0.080 0.000 1.462 68 E HN -0.078 nan 8.360 nan 0.000 0.458 69 R N -0.004 120.501 120.500 0.009 0.000 2.504 69 R HA 0.186 4.527 4.340 0.001 0.000 0.291 69 R C 0.894 177.239 176.300 0.076 0.000 0.974 69 R CA 1.923 58.040 56.100 0.028 0.000 1.077 69 R CB -0.465 29.846 30.300 0.018 0.000 0.926 69 R HN 0.906 nan 8.270 nan 0.000 0.407 70 G N 2.392 111.245 108.800 0.087 0.000 2.189 70 G HA2 -0.271 3.690 3.960 0.001 0.000 0.267 70 G HA3 -0.271 3.690 3.960 0.001 0.000 0.267 70 G C -0.224 174.804 174.900 0.212 0.000 0.975 70 G CA 0.302 45.492 45.100 0.150 0.000 0.644 70 G HN 0.525 nan 8.290 nan 0.000 0.537 71 V N 0.819 120.817 119.914 0.140 0.000 2.540 71 V HA 0.775 4.896 4.120 0.001 0.000 0.302 71 V C 0.482 176.678 176.094 0.170 0.000 1.035 71 V CA -0.226 62.135 62.300 0.101 0.000 0.873 71 V CB 1.789 33.569 31.823 -0.072 0.000 0.992 71 V HN 1.156 nan 8.190 nan 0.000 0.428 72 V N 1.902 121.978 119.914 0.270 0.000 3.141 72 V HA 0.982 5.103 4.120 0.001 0.000 0.312 72 V C -0.273 176.037 176.094 0.359 0.000 1.157 72 V CA -0.628 61.855 62.300 0.306 0.000 1.041 72 V CB 2.316 34.307 31.823 0.279 0.000 1.071 72 V HN 0.932 nan 8.190 nan 0.000 0.441 73 S N 1.526 117.385 115.700 0.266 0.000 2.532 73 S HA 0.835 5.306 4.470 0.001 0.000 0.301 73 S C -0.735 173.939 174.600 0.123 0.000 1.083 73 S CA -0.739 57.544 58.200 0.138 0.000 1.025 73 S CB 1.418 64.650 63.200 0.055 0.000 1.056 73 S HN 0.854 nan 8.310 nan 0.000 0.494 74 I N 1.841 122.448 120.570 0.061 0.000 2.411 74 I HA 0.435 4.605 4.170 0.001 0.000 0.284 74 I C -0.262 175.800 176.117 -0.091 0.000 1.012 74 I CA -0.498 60.758 61.300 -0.074 0.000 1.119 74 I CB 1.725 39.567 38.000 -0.263 0.000 1.261 74 I HN 0.651 nan 8.210 nan 0.000 0.448 75 K N 4.982 125.289 120.400 -0.154 0.000 2.235 75 K HA 0.541 4.862 4.320 0.001 0.000 0.266 75 K C 0.125 176.580 176.600 -0.242 0.000 0.980 75 K CA -0.525 55.559 56.287 -0.339 0.000 0.849 75 K CB 1.654 33.821 32.500 -0.556 0.000 1.098 75 K HN 0.773 nan 8.250 nan 0.000 0.445 76 G N 3.056 111.725 108.800 -0.219 0.000 2.367 76 G HA2 0.108 4.069 3.960 0.001 0.000 0.280 76 G HA3 0.108 4.069 3.960 0.001 0.000 0.280 76 G C 0.962 175.784 174.900 -0.130 0.000 1.175 76 G CA -0.589 44.434 45.100 -0.130 0.000 1.001 76 G HN 0.517 nan 8.290 nan 0.000 0.437 77 V N 3.138 122.990 119.914 -0.103 0.000 2.233 77 V HA -0.270 3.850 4.120 0.001 0.000 0.247 77 V C 3.163 179.225 176.094 -0.053 0.000 1.050 77 V CA 2.770 65.017 62.300 -0.089 0.000 1.010 77 V CB -0.791 30.988 31.823 -0.073 0.000 0.637 77 V HN 0.873 nan 8.190 nan 0.000 0.444 78 S N 1.374 117.062 115.700 -0.021 0.000 2.356 78 S HA -0.183 4.287 4.470 0.001 0.000 0.223 78 S C 2.095 176.744 174.600 0.082 0.000 1.032 78 S CA 1.468 59.684 58.200 0.027 0.000 1.005 78 S CB -0.804 62.394 63.200 -0.005 0.000 0.867 78 S HN 0.625 nan 8.310 nan 0.000 0.449 79 A N 1.930 124.812 122.820 0.103 0.000 2.067 79 A HA 0.042 4.363 4.320 0.001 0.000 0.219 79 A C 1.298 178.873 177.584 -0.014 0.000 1.158 79 A CA 1.224 53.287 52.037 0.043 0.000 0.661 79 A CB -1.214 17.789 19.000 0.005 0.000 0.801 79 A HN 0.758 nan 8.150 nan 0.000 0.452 80 N N -1.524 117.140 118.700 -0.060 0.000 2.735 80 N HA -0.174 4.567 4.740 0.001 0.000 0.248 80 N C -0.332 175.102 175.510 -0.126 0.000 1.083 80 N CA 1.141 54.130 53.050 -0.102 0.000 0.703 80 N CB -1.122 37.344 38.487 -0.035 0.000 1.005 80 N HN 0.698 nan 8.380 nan 0.000 0.550 81 R N -0.158 120.237 120.500 -0.176 0.000 2.807 81 R HA 0.432 4.773 4.340 0.001 0.000 0.276 81 R C -1.029 175.120 176.300 -0.251 0.000 0.979 81 R CA -0.692 55.343 56.100 -0.110 0.000 0.928 81 R CB 0.998 31.286 30.300 -0.020 0.000 1.191 81 R HN 0.086 nan 8.270 nan 0.000 0.471 82 Y N 1.372 121.648 120.300 -0.040 0.000 2.320 82 Y HA 0.243 4.794 4.550 0.001 0.000 0.334 82 Y C 0.244 176.113 175.900 -0.051 0.000 1.055 82 Y CA -0.831 57.232 58.100 -0.062 0.000 1.143 82 Y CB 0.961 39.362 38.460 -0.099 0.000 1.193 82 Y HN 0.345 nan 8.280 nan 0.000 0.477 83 L N 3.363 124.622 121.223 0.060 0.000 2.514 83 L HA 0.461 4.802 4.340 0.001 0.000 0.280 83 L C -0.149 176.824 176.870 0.171 0.000 1.223 83 L CA 0.356 55.219 54.840 0.037 0.000 0.864 83 L CB -0.227 41.772 42.059 -0.101 0.000 1.118 83 L HN 0.755 nan 8.230 nan 0.000 0.494 84 A N 6.231 129.152 122.820 0.168 0.000 2.594 84 A HA 0.655 4.975 4.320 0.001 0.000 0.295 84 A C -1.180 176.538 177.584 0.222 0.000 1.071 84 A CA -0.633 51.531 52.037 0.211 0.000 0.685 84 A CB 1.239 20.286 19.000 0.078 0.000 1.285 84 A HN 0.787 nan 8.150 nan 0.000 0.405 85 M N 2.450 122.216 119.600 0.277 0.000 2.181 85 M HA 0.426 4.906 4.480 0.001 0.000 0.323 85 M C -0.695 175.773 176.300 0.281 0.000 1.004 85 M CA -0.662 54.801 55.300 0.273 0.000 0.941 85 M CB 1.106 33.969 32.600 0.440 0.000 1.579 85 M HN 0.626 nan 8.290 nan 0.000 0.427 86 K N 2.525 123.009 120.400 0.140 0.000 2.120 86 K HA 0.241 4.561 4.320 0.001 0.000 0.245 86 K C 1.210 177.742 176.600 -0.114 0.000 1.024 86 K CA 0.624 56.967 56.287 0.093 0.000 0.906 86 K CB 0.443 32.960 32.500 0.028 0.000 1.051 86 K HN 0.847 nan 8.250 nan 0.000 0.491 87 E N 1.242 121.329 120.200 -0.188 0.000 2.171 87 E HA -0.212 4.139 4.350 0.001 0.000 0.197 87 E C 0.912 177.424 176.600 -0.147 0.000 0.997 87 E CA 2.148 58.282 56.400 -0.442 0.000 0.810 87 E CB -0.753 28.889 29.700 -0.097 0.000 0.738 87 E HN 0.664 nan 8.360 nan 0.000 0.467 88 D N -2.364 118.015 120.400 -0.035 0.000 2.328 88 D HA 0.288 4.929 4.640 0.001 0.000 0.221 88 D C 1.372 177.592 176.300 -0.132 0.000 1.072 88 D CA 0.697 54.689 54.000 -0.013 0.000 0.850 88 D CB -0.051 40.735 40.800 -0.025 0.000 0.922 88 D HN 0.834 nan 8.370 nan 0.000 0.516 89 G N -0.740 108.028 108.800 -0.053 0.000 2.159 89 G HA2 -0.261 3.700 3.960 0.001 0.000 0.256 89 G HA3 -0.261 3.700 3.960 0.001 0.000 0.256 89 G C 0.655 175.486 174.900 -0.116 0.000 0.977 89 G CA 0.281 45.276 45.100 -0.175 0.000 0.652 89 G HN 0.818 nan 8.290 nan 0.000 0.531 90 R N -0.091 120.346 120.500 -0.105 0.000 2.490 90 R HA 0.809 5.150 4.340 0.001 0.000 0.280 90 R C 0.346 176.448 176.300 -0.331 0.000 1.077 90 R CA 0.254 56.220 56.100 -0.224 0.000 1.065 90 R CB 0.387 30.629 30.300 -0.096 0.000 1.003 90 R HN 0.663 nan 8.270 nan 0.000 0.470 91 L N 2.308 123.061 121.223 -0.784 0.000 2.334 91 L HA 0.849 5.190 4.340 0.001 0.000 0.275 91 L C -0.463 176.195 176.870 -0.353 0.000 1.036 91 L CA -0.909 53.631 54.840 -0.501 0.000 0.807 91 L CB 1.428 43.169 42.059 -0.531 0.000 1.231 91 L HN 0.893 nan 8.230 nan 0.000 0.438 92 L N 1.163 122.309 121.223 -0.129 0.000 3.119 92 L HA 0.917 5.258 4.340 0.001 0.000 0.283 92 L C -1.538 175.331 176.870 -0.001 0.000 1.028 92 L CA -0.712 54.103 54.840 -0.042 0.000 0.975 92 L CB 1.671 43.718 42.059 -0.019 0.000 1.543 92 L HN 0.499 nan 8.230 nan 0.000 0.390 93 A N 0.512 123.342 122.820 0.016 0.000 2.359 93 A HA 0.891 5.212 4.320 0.001 0.000 0.303 93 A C -0.443 177.168 177.584 0.045 0.000 1.066 93 A CA 0.126 52.180 52.037 0.029 0.000 0.730 93 A CB 1.206 20.207 19.000 0.003 0.000 1.211 93 A HN 1.316 nan 8.150 nan 0.000 0.439 94 S N 1.435 117.179 115.700 0.073 0.000 2.608 94 S HA 0.677 5.148 4.470 0.001 0.000 0.291 94 S C 1.064 175.743 174.600 0.131 0.000 1.146 94 S CA 0.053 58.298 58.200 0.076 0.000 1.043 94 S CB 1.612 64.844 63.200 0.053 0.000 1.037 94 S HN 1.255 nan 8.310 nan 0.000 0.520 95 K N 0.938 121.398 120.400 0.101 0.000 2.148 95 K HA 0.158 4.478 4.320 0.001 0.000 0.204 95 K C 1.168 177.869 176.600 0.168 0.000 1.050 95 K CA 1.344 57.707 56.287 0.127 0.000 0.942 95 K CB -1.006 31.538 32.500 0.073 0.000 0.724 95 K HN 1.059 nan 8.250 nan 0.000 0.446 96 S N -0.366 115.384 115.700 0.084 0.000 2.501 96 S HA 0.586 5.057 4.470 0.001 0.000 0.301 96 S C -0.144 174.389 174.600 -0.112 0.000 1.096 96 S CA -0.729 57.468 58.200 -0.004 0.000 1.063 96 S CB 1.759 64.952 63.200 -0.012 0.000 1.042 96 S HN 0.143 nan 8.310 nan 0.000 0.494 97 V N 3.530 123.260 119.914 -0.307 0.000 2.508 97 V HA 0.484 4.604 4.120 0.001 0.000 0.281 97 V C 0.999 176.978 176.094 -0.192 0.000 1.041 97 V CA 0.124 62.170 62.300 -0.424 0.000 1.016 97 V CB 0.143 31.617 31.823 -0.581 0.000 0.984 97 V HN 1.161 nan 8.190 nan 0.000 0.478 98 T N -0.010 114.441 114.554 -0.171 0.000 2.858 98 T HA 0.368 4.719 4.350 0.001 0.000 0.285 98 T C 0.589 175.279 174.700 -0.016 0.000 1.052 98 T CA -0.158 61.905 62.100 -0.062 0.000 1.009 98 T CB 1.657 70.495 68.868 -0.051 0.000 1.241 98 T HN 0.592 nan 8.240 nan 0.000 0.542 99 D N -0.559 119.859 120.400 0.029 0.000 2.378 99 D HA -0.065 4.576 4.640 0.001 0.000 0.222 99 D C 1.009 177.265 176.300 -0.073 0.000 0.980 99 D CA 0.645 54.683 54.000 0.064 0.000 0.907 99 D CB -0.308 40.464 40.800 -0.046 0.000 0.899 99 D HN 0.812 nan 8.370 nan 0.000 0.527 100 E N -0.767 119.355 120.200 -0.131 0.000 2.479 100 E HA 0.106 4.457 4.350 0.001 0.000 0.193 100 E C 0.469 176.898 176.600 -0.285 0.000 1.049 100 E CA -0.115 56.180 56.400 -0.175 0.000 0.870 100 E CB 0.213 29.911 29.700 -0.002 0.000 0.944 100 E HN 0.310 nan 8.360 nan 0.000 0.492 101 C N 0.739 119.782 119.300 -0.427 0.000 2.780 101 C HA 0.292 4.753 4.460 0.001 0.000 0.287 101 C C -0.002 174.476 174.990 -0.853 0.000 1.288 101 C CA -0.529 58.175 59.018 -0.523 0.000 1.713 101 C CB -1.359 26.044 27.740 -0.562 0.000 1.955 101 C HN 0.132 nan 8.230 nan 0.000 0.613 102 F N 0.423 120.048 119.950 -0.542 0.000 2.469 102 F HA 0.664 5.191 4.527 0.001 0.000 0.332 102 F C -0.224 175.049 175.800 -0.878 0.000 1.103 102 F CA -1.042 56.667 58.000 -0.484 0.000 0.979 102 F CB 0.771 39.544 39.000 -0.378 0.000 1.137 102 F HN -0.030 nan 8.300 nan 0.000 0.463 103 F N 1.893 121.868 119.950 0.043 0.000 2.578 103 F HA 0.485 5.012 4.527 0.001 0.000 0.311 103 F C -0.741 175.080 175.800 0.034 0.000 1.094 103 F CA -1.192 56.825 58.000 0.027 0.000 0.923 103 F CB 1.407 40.527 39.000 0.199 0.000 1.230 103 F HN 0.188 nan 8.300 nan 0.000 0.450 104 F N 1.593 121.704 119.950 0.269 0.000 2.472 104 F HA 0.179 4.707 4.527 0.002 0.000 0.364 104 F C 0.596 176.488 175.800 0.152 0.000 1.090 104 F CA -0.167 57.930 58.000 0.161 0.000 1.188 104 F CB 0.564 39.612 39.000 0.079 0.000 1.105 104 F HN 0.445 nan 8.300 nan 0.000 0.536 105 E N 4.824 125.186 120.200 0.270 0.000 2.174 105 E HA 0.371 4.722 4.350 0.001 0.000 0.282 105 E C -0.780 175.826 176.600 0.010 0.000 0.992 105 E CA -0.878 55.522 56.400 0.001 0.000 0.803 105 E CB 0.964 30.717 29.700 0.089 0.000 1.090 105 E HN 0.627 nan 8.360 nan 0.000 0.396 106 R N 4.170 124.630 120.500 -0.067 0.000 2.621 106 R HA 0.343 4.684 4.340 0.001 0.000 0.292 106 R C -1.681 174.615 176.300 -0.007 0.000 0.969 106 R CA -0.811 55.292 56.100 0.006 0.000 0.887 106 R CB 1.037 31.373 30.300 0.061 0.000 1.180 106 R HN 0.444 nan 8.270 nan 0.000 0.450 107 L N 4.340 125.576 121.223 0.021 0.000 2.270 107 L HA 0.364 4.705 4.340 0.001 0.000 0.286 107 L C -0.494 176.405 176.870 0.049 0.000 1.059 107 L CA 0.001 54.864 54.840 0.038 0.000 0.839 107 L CB 0.747 42.827 42.059 0.034 0.000 1.221 107 L HN 0.662 nan 8.230 nan 0.000 0.431 108 E N 1.920 122.162 120.200 0.070 0.000 2.391 108 E HA 0.081 4.432 4.350 0.001 0.000 0.255 108 E C 1.160 177.800 176.600 0.067 0.000 1.187 108 E CA 0.591 57.033 56.400 0.070 0.000 0.941 108 E CB 0.594 30.343 29.700 0.082 0.000 1.010 108 E HN 0.704 nan 8.360 nan 0.000 0.458 109 S N 0.838 116.572 115.700 0.056 0.000 2.423 109 S HA -0.181 4.290 4.470 0.001 0.000 0.231 109 S C 1.104 175.742 174.600 0.063 0.000 1.014 109 S CA 1.171 59.400 58.200 0.048 0.000 0.965 109 S CB -0.287 62.935 63.200 0.037 0.000 0.785 109 S HN 0.550 nan 8.310 nan 0.000 0.495 110 N N 1.843 120.602 118.700 0.099 0.000 2.521 110 N HA -0.034 4.707 4.740 0.001 0.000 0.188 110 N C -0.035 175.569 175.510 0.157 0.000 1.146 110 N CA 0.502 53.640 53.050 0.147 0.000 0.893 110 N CB -1.011 37.595 38.487 0.199 0.000 0.975 110 N HN 0.372 nan 8.380 nan 0.000 0.451 111 N N -1.044 117.714 118.700 0.096 0.000 2.829 111 N HA -0.193 4.548 4.740 0.001 0.000 0.250 111 N C -1.352 174.124 175.510 -0.056 0.000 1.090 111 N CA 0.601 53.654 53.050 0.006 0.000 0.781 111 N CB -1.650 36.797 38.487 -0.065 0.000 1.124 111 N HN 0.464 nan 8.380 nan 0.000 0.559 112 Y N 0.228 120.559 120.300 0.052 0.000 2.534 112 Y HA 0.498 5.049 4.550 0.001 0.000 0.329 112 Y C 1.038 176.987 175.900 0.082 0.000 1.154 112 Y CA -0.749 57.401 58.100 0.084 0.000 1.192 112 Y CB 0.965 39.469 38.460 0.074 0.000 1.275 112 Y HN -0.114 nan 8.280 nan 0.000 0.491 113 N N -0.091 118.790 118.700 0.303 0.000 2.472 113 N HA 0.504 5.245 4.740 0.001 0.000 0.289 113 N C -0.969 174.623 175.510 0.138 0.000 1.156 113 N CA -0.522 52.609 53.050 0.136 0.000 0.940 113 N CB 1.593 40.145 38.487 0.110 0.000 1.200 113 N HN 0.636 nan 8.380 nan 0.000 0.511 114 T N -1.976 112.520 114.554 -0.096 0.000 2.909 114 T HA 0.590 4.941 4.350 0.001 0.000 0.299 114 T C -1.377 173.164 174.700 -0.265 0.000 1.073 114 T CA -0.624 61.504 62.100 0.046 0.000 0.999 114 T CB 0.760 69.716 68.868 0.146 0.000 1.098 114 T HN 0.281 nan 8.240 nan 0.000 0.477 115 Y N 0.579 121.092 120.300 0.354 0.000 2.363 115 Y HA 0.571 5.121 4.550 0.001 0.000 0.325 115 Y C 0.444 176.603 175.900 0.432 0.000 0.984 115 Y CA -0.955 57.308 58.100 0.273 0.000 1.248 115 Y CB 1.618 40.024 38.460 -0.089 0.000 1.116 115 Y HN 0.635 nan 8.280 nan 0.000 0.470 116 R N 1.758 122.563 120.500 0.508 0.000 2.346 116 R HA 0.477 4.818 4.340 0.001 0.000 0.311 116 R C 0.015 176.567 176.300 0.422 0.000 0.983 116 R CA -0.515 55.763 56.100 0.296 0.000 0.880 116 R CB 1.143 31.436 30.300 -0.012 0.000 1.100 116 R HN 0.637 nan 8.270 nan 0.000 0.453 117 S N 2.482 118.382 115.700 0.332 0.000 2.546 117 S HA -0.019 4.452 4.470 0.001 0.000 0.290 117 S C 1.169 175.687 174.600 -0.137 0.000 1.290 117 S CA -0.022 58.167 58.200 -0.019 0.000 1.069 117 S CB 0.767 64.016 63.200 0.081 0.000 0.846 117 S HN 0.786 nan 8.310 nan 0.000 0.495 118 R N 3.442 123.674 120.500 -0.447 0.000 2.193 118 R HA 0.060 4.401 4.340 0.001 0.000 0.213 118 R C 2.111 178.220 176.300 -0.317 0.000 1.055 118 R CA 1.174 56.963 56.100 -0.518 0.000 0.995 118 R CB -0.094 29.729 30.300 -0.795 0.000 0.893 118 R HN 0.749 nan 8.270 nan 0.000 0.459 119 K N -0.630 119.495 120.400 -0.459 0.000 2.099 119 K HA -0.041 4.280 4.320 0.001 0.000 0.203 119 K C -0.312 175.856 176.600 -0.720 0.000 1.047 119 K CA 0.705 56.608 56.287 -0.640 0.000 0.963 119 K CB 0.293 32.231 32.500 -0.937 0.000 0.759 119 K HN 0.064 nan 8.250 nan 0.000 0.451 120 Y N 1.399 121.568 120.300 -0.218 0.000 2.958 120 Y HA 0.122 4.673 4.550 0.001 0.000 0.336 120 Y C 0.778 176.485 175.900 -0.321 0.000 1.160 120 Y CA -0.687 57.173 58.100 -0.400 0.000 1.292 120 Y CB 0.515 38.659 38.460 -0.527 0.000 1.306 120 Y HN 0.087 nan 8.280 nan 0.000 0.547 121 T N -3.690 110.773 114.554 -0.153 0.000 3.118 121 T HA -0.120 4.231 4.350 0.001 0.000 0.269 121 T C 1.141 175.779 174.700 -0.103 0.000 1.166 121 T CA 1.488 63.553 62.100 -0.058 0.000 1.073 121 T CB -0.138 68.723 68.868 -0.012 0.000 0.884 121 T HN 0.402 nan 8.240 nan 0.000 0.550 122 S N -0.804 114.790 115.700 -0.175 0.000 2.603 122 S HA 0.281 4.751 4.470 0.001 0.000 0.232 122 S C -0.484 174.244 174.600 0.214 0.000 1.016 122 S CA -0.829 57.350 58.200 -0.035 0.000 0.976 122 S CB 0.190 63.403 63.200 0.022 0.000 0.921 122 S HN 0.554 nan 8.310 nan 0.000 0.516 123 W N 1.548 122.843 121.300 -0.008 0.000 2.469 123 W HA 0.592 5.252 4.660 0.001 0.000 0.320 123 W C -0.636 175.904 176.519 0.036 0.000 1.086 123 W CA -1.948 55.440 57.345 0.071 0.000 1.211 123 W CB -0.258 29.287 29.460 0.142 0.000 1.298 123 W HN 0.039 nan 8.180 nan 0.000 0.525 124 Y N 0.280 120.836 120.300 0.428 0.000 2.457 124 Y HA 0.441 4.992 4.550 0.001 0.000 0.333 124 Y C 0.489 176.574 175.900 0.307 0.000 1.119 124 Y CA -1.249 57.067 58.100 0.360 0.000 1.143 124 Y CB 0.900 39.534 38.460 0.290 0.000 1.230 124 Y HN -0.063 nan 8.280 nan 0.000 0.469 125 V N 2.541 122.721 119.914 0.442 0.000 2.572 125 V HA 0.547 4.667 4.120 0.001 0.000 0.291 125 V C 0.121 176.464 176.094 0.416 0.000 1.039 125 V CA 0.109 62.539 62.300 0.216 0.000 1.055 125 V CB 0.152 31.877 31.823 -0.164 0.000 0.969 125 V HN 0.850 nan 8.190 nan 0.000 0.482 126 A N 5.638 128.678 122.820 0.368 0.000 2.612 126 A HA 0.854 5.175 4.320 0.001 0.000 0.293 126 A C -1.469 176.275 177.584 0.266 0.000 1.075 126 A CA -0.610 51.651 52.037 0.373 0.000 0.680 126 A CB 1.427 20.559 19.000 0.221 0.000 1.279 126 A HN 0.656 nan 8.150 nan 0.000 0.411 127 L N 0.886 122.188 121.223 0.131 0.000 2.381 127 L HA 0.736 5.077 4.340 0.001 0.000 0.268 127 L C 0.602 177.432 176.870 -0.067 0.000 0.997 127 L CA -0.869 53.986 54.840 0.024 0.000 0.818 127 L CB 1.841 43.894 42.059 -0.010 0.000 1.310 127 L HN 1.014 nan 8.230 nan 0.000 0.416 128 K N 0.480 120.811 120.400 -0.115 0.000 2.090 128 K HA 0.614 4.935 4.320 0.001 0.000 0.250 128 K C 1.041 177.567 176.600 -0.124 0.000 1.004 128 K CA 0.349 56.568 56.287 -0.112 0.000 0.919 128 K CB 0.277 32.702 32.500 -0.125 0.000 1.045 128 K HN 0.745 nan 8.250 nan 0.000 0.471 129 R N 0.398 120.874 120.500 -0.040 0.000 2.200 129 R HA -0.123 4.218 4.340 0.001 0.000 0.234 129 R C 2.442 178.796 176.300 0.091 0.000 1.127 129 R CA 2.637 58.782 56.100 0.074 0.000 0.989 129 R CB -1.539 28.784 30.300 0.038 0.000 0.869 129 R HN 1.067 nan 8.270 nan 0.000 0.459 130 T N -4.694 109.809 114.554 -0.085 0.000 3.023 130 T HA 0.312 4.663 4.350 0.001 0.000 0.266 130 T C 1.828 176.313 174.700 -0.358 0.000 1.093 130 T CA 1.246 63.276 62.100 -0.117 0.000 1.129 130 T CB 0.284 69.077 68.868 -0.124 0.000 0.899 130 T HN 1.421 nan 8.240 nan 0.000 0.491 131 G N 0.238 108.558 108.800 -0.801 0.000 2.184 131 G HA2 -0.145 3.815 3.960 0.001 0.000 0.206 131 G HA3 -0.145 3.815 3.960 0.001 0.000 0.206 131 G C -0.136 174.408 174.900 -0.593 0.000 0.995 131 G CA -0.327 43.998 45.100 -1.291 0.000 0.651 131 G HN 0.586 nan 8.290 nan 0.000 0.511 132 Q N 0.110 119.668 119.800 -0.403 0.000 2.226 132 Q HA 0.563 4.904 4.340 0.001 0.000 0.256 132 Q C 0.471 176.319 176.000 -0.255 0.000 0.962 132 Q CA -0.895 54.714 55.803 -0.323 0.000 0.887 132 Q CB 0.863 29.381 28.738 -0.367 0.000 1.282 132 Q HN 0.653 nan 8.270 nan 0.000 0.449 133 Y N -0.823 119.427 120.300 -0.082 0.000 2.511 133 Y HA 0.265 4.815 4.550 0.001 0.000 0.347 133 Y C 0.057 175.931 175.900 -0.044 0.000 1.257 133 Y CA -0.492 57.584 58.100 -0.040 0.000 1.469 133 Y CB 0.362 38.818 38.460 -0.007 0.000 1.353 133 Y HN 0.429 nan 8.280 nan 0.000 0.617 134 K N 3.293 123.852 120.400 0.264 0.000 2.206 134 K HA 0.422 4.743 4.320 0.001 0.000 0.264 134 K C -0.954 175.768 176.600 0.204 0.000 0.967 134 K CA -0.734 55.641 56.287 0.146 0.000 0.844 134 K CB 0.780 33.319 32.500 0.065 0.000 1.099 134 K HN 0.910 nan 8.250 nan 0.000 0.441 135 L N 3.681 124.977 121.223 0.122 0.000 2.615 135 L HA -0.085 4.256 4.340 0.001 0.000 0.284 135 L C 1.733 178.522 176.870 -0.135 0.000 1.237 135 L CA 0.361 55.201 54.840 -0.001 0.000 0.905 135 L CB 0.491 42.491 42.059 -0.099 0.000 1.149 135 L HN 1.071 nan 8.230 nan 0.000 0.499 136 G N 1.224 109.898 108.800 -0.209 0.000 2.442 136 G HA2 -0.289 3.672 3.960 0.001 0.000 0.219 136 G HA3 -0.289 3.672 3.960 0.001 0.000 0.219 136 G C 1.564 175.968 174.900 -0.827 0.000 1.141 136 G CA 0.886 45.856 45.100 -0.216 0.000 0.763 136 G HN 0.766 nan 8.290 nan 0.000 0.554 137 S N 0.024 114.879 115.700 -1.408 0.000 2.469 137 S HA 0.014 4.485 4.470 0.001 0.000 0.238 137 S C 1.750 176.043 174.600 -0.511 0.000 0.998 137 S CA 1.239 58.568 58.200 -1.452 0.000 0.957 137 S CB -0.057 62.509 63.200 -1.056 0.000 0.764 137 S HN 0.458 nan 8.310 nan 0.000 0.514 138 K N 1.796 122.009 120.400 -0.312 0.000 2.373 138 K HA 0.137 4.458 4.320 0.001 0.000 0.202 138 K C 0.494 177.079 176.600 -0.025 0.000 1.025 138 K CA 0.241 56.457 56.287 -0.118 0.000 1.115 138 K CB 0.693 33.139 32.500 -0.091 0.000 0.858 138 K HN 0.604 nan 8.250 nan 0.000 0.525 139 T N -1.785 112.782 114.554 0.023 0.000 2.902 139 T HA 0.667 5.018 4.350 0.001 0.000 0.280 139 T C 0.454 175.293 174.700 0.232 0.000 0.992 139 T CA -0.692 61.499 62.100 0.150 0.000 1.015 139 T CB 1.929 70.977 68.868 0.300 0.000 1.044 139 T HN 0.119 nan 8.240 nan 0.000 0.520 140 G N 0.388 109.301 108.800 0.189 0.000 2.646 140 G HA2 0.565 4.525 3.960 0.001 0.000 0.291 140 G HA3 0.565 4.525 3.960 0.001 0.000 0.291 140 G C -2.424 172.479 174.900 0.005 0.000 1.445 140 G CA -1.255 43.962 45.100 0.194 0.000 0.814 140 G HN 0.438 nan 8.290 nan 0.000 0.495 141 P HA -0.046 nan 4.420 nan 0.000 0.219 141 P C 1.389 178.626 177.300 -0.105 0.000 1.146 141 P CA 1.630 64.690 63.100 -0.066 0.000 0.808 141 P CB 0.268 32.031 31.700 0.104 0.000 0.779 142 G N -1.063 107.701 108.800 -0.059 0.000 3.337 142 G HA2 0.046 4.007 3.960 0.001 0.000 0.246 142 G HA3 0.046 4.007 3.960 0.001 0.000 0.246 142 G C 0.492 175.342 174.900 -0.085 0.000 1.131 142 G CA -0.152 44.911 45.100 -0.062 0.000 0.773 142 G HN 0.299 nan 8.290 nan 0.000 0.544 143 Q N -0.081 119.652 119.800 -0.111 0.000 2.299 143 Q HA 0.286 4.627 4.340 0.001 0.000 0.246 143 Q C 1.096 177.004 176.000 -0.154 0.000 0.935 143 Q CA -0.318 55.418 55.803 -0.111 0.000 0.887 143 Q CB 1.792 30.478 28.738 -0.087 0.000 1.223 143 Q HN 0.174 nan 8.270 nan 0.000 0.439 144 K N 1.380 121.689 120.400 -0.150 0.000 2.228 144 K HA -0.056 4.264 4.320 0.001 0.000 0.202 144 K C 1.483 177.939 176.600 -0.239 0.000 1.051 144 K CA 1.018 57.183 56.287 -0.204 0.000 0.960 144 K CB 0.039 32.437 32.500 -0.169 0.000 0.743 144 K HN 0.712 nan 8.250 nan 0.000 0.458 145 A N 1.439 124.152 122.820 -0.177 0.000 2.121 145 A HA -0.048 4.273 4.320 0.001 0.000 0.218 145 A C 1.855 179.332 177.584 -0.178 0.000 1.154 145 A CA 1.029 52.964 52.037 -0.171 0.000 0.679 145 A CB -0.596 18.356 19.000 -0.079 0.000 0.795 145 A HN 0.566 nan 8.150 nan 0.000 0.458 146 I N -3.441 117.040 120.570 -0.148 0.000 3.883 146 I HA 0.328 4.499 4.170 0.001 0.000 0.326 146 I C -0.313 175.805 176.117 0.001 0.000 1.283 146 I CA -0.188 61.111 61.300 -0.002 0.000 1.161 146 I CB 0.017 37.907 38.000 -0.183 0.000 1.012 146 I HN -0.040 nan 8.210 nan 0.000 0.421 147 L N 2.335 123.400 121.223 -0.264 0.000 2.278 147 L HA 0.444 4.784 4.340 0.001 0.000 0.287 147 L C -0.961 175.742 176.870 -0.278 0.000 1.072 147 L CA -0.169 54.547 54.840 -0.206 0.000 0.819 147 L CB 0.490 42.279 42.059 -0.449 0.000 1.176 147 L HN 0.039 nan 8.230 nan 0.000 0.435 148 F N 3.575 123.670 119.950 0.242 0.000 2.579 148 F HA 0.592 5.120 4.527 0.002 0.000 0.324 148 F C -0.296 175.776 175.800 0.453 0.000 1.058 148 F CA -0.852 57.353 58.000 0.341 0.000 0.944 148 F CB 1.953 41.165 39.000 0.354 0.000 1.245 148 F HN 0.162 nan 8.300 nan 0.000 0.477 149 L N 5.235 126.837 121.223 0.632 0.000 2.372 149 L HA 0.598 4.939 4.340 0.001 0.000 0.274 149 L C -2.590 174.495 176.870 0.359 0.000 0.988 149 L CA -2.284 52.799 54.840 0.406 0.000 0.833 149 L CB 1.667 43.890 42.059 0.274 0.000 1.236 149 L HN 0.208 nan 8.230 nan 0.000 0.410 150 P HA 0.249 nan 4.420 nan 0.000 0.276 150 P C -1.140 176.263 177.300 0.172 0.000 1.230 150 P CA -0.150 63.089 63.100 0.232 0.000 0.776 150 P CB 1.030 32.850 31.700 0.200 0.000 0.888 151 M N 1.309 121.014 119.600 0.176 0.000 2.572 151 M HA 0.260 4.741 4.480 0.001 0.000 0.299 151 M C 0.503 176.851 176.300 0.080 0.000 1.205 151 M CA -0.830 54.546 55.300 0.127 0.000 0.876 151 M CB 2.522 35.232 32.600 0.183 0.000 1.728 151 M HN 0.308 nan 8.290 nan 0.000 0.458 152 S N 0.976 116.704 115.700 0.047 0.000 2.568 152 S HA 0.298 4.769 4.470 0.001 0.000 0.282 152 S C 0.711 175.304 174.600 -0.011 0.000 1.338 152 S CA -0.021 58.191 58.200 0.020 0.000 1.045 152 S CB 0.962 64.169 63.200 0.013 0.000 0.873 152 S HN 0.782 nan 8.310 nan 0.000 0.516 153 A N 2.710 125.515 122.820 -0.025 0.000 2.337 153 A HA 0.245 4.566 4.320 0.001 0.000 0.227 153 A C 0.585 178.130 177.584 -0.065 0.000 1.259 153 A CA -0.294 51.706 52.037 -0.061 0.000 0.870 153 A CB -0.263 18.703 19.000 -0.057 0.000 0.927 153 A HN 0.775 nan 8.150 nan 0.000 0.497 154 K N 1.354 121.727 120.400 -0.046 0.000 2.292 154 K HA 0.534 4.854 4.320 0.001 0.000 0.270 154 K C 0.423 176.997 176.600 -0.044 0.000 1.062 154 K CA 0.157 56.419 56.287 -0.042 0.000 0.916 154 K CB 1.180 33.664 32.500 -0.027 0.000 1.166 154 K HN 0.361 nan 8.250 nan 0.000 0.458 155 S N 0.000 115.667 115.700 -0.055 0.000 2.498 155 S HA 0.000 4.471 4.470 0.001 0.000 0.327 155 S CA 0.000 58.170 58.200 -0.050 0.000 1.107 155 S CB 0.000 63.162 63.200 -0.064 0.000 0.593 155 S HN 0.000 nan 8.310 nan 0.000 0.517