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 3fbe_1_C DATA FIRST_RESID 0 DATA SEQUENCE GLQRTLVLIK PDAFERSLVA EIMGRIEKKN FKIVSMKFWS KAPRNLIEQH DATA SEQUENCE YKEHSEQSYF NDLCDFMVSG PIISIVYEGT DAISKIRRLQ GNILTPGTIR DATA SEQUENCE GDLANDIGEN LIHASDSEDS AVDEISIWFP ET VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 0 G C 0.000 174.927 174.900 0.045 0.000 0.946 0 G CA 0.000 45.118 45.100 0.030 0.000 0.502 1 L N 0.501 121.751 121.223 0.045 0.000 2.506 1 L HA 0.276 4.614 4.340 -0.004 0.000 0.281 1 L C 0.710 177.621 176.870 0.068 0.000 1.228 1 L CA 0.300 55.178 54.840 0.064 0.000 0.850 1 L CB 0.487 42.578 42.059 0.054 0.000 1.110 1 L HN 0.540 nan 8.230 nan 0.000 0.496 2 Q N 2.510 122.364 119.800 0.090 0.000 2.528 2 Q HA 0.583 4.921 4.340 -0.004 0.000 0.289 2 Q C -1.217 174.832 176.000 0.082 0.000 1.091 2 Q CA -1.102 54.745 55.803 0.074 0.000 0.797 2 Q CB 2.777 31.554 28.738 0.066 0.000 1.466 2 Q HN 0.484 nan 8.270 nan 0.000 0.436 3 R N 0.306 120.841 120.500 0.060 0.000 2.711 3 R HA 0.673 5.011 4.340 -0.004 0.000 0.284 3 R C -0.724 175.604 176.300 0.046 0.000 0.968 3 R CA -0.596 55.537 56.100 0.055 0.000 0.924 3 R CB 2.170 32.489 30.300 0.032 0.000 1.162 3 R HN 0.604 nan 8.270 nan 0.000 0.465 4 T N 1.032 115.615 114.554 0.048 0.000 2.883 4 T HA 0.507 4.855 4.350 -0.004 0.000 0.296 4 T C -1.509 173.240 174.700 0.082 0.000 1.117 4 T CA -0.700 61.430 62.100 0.050 0.000 1.006 4 T CB 1.655 70.522 68.868 -0.001 0.000 1.191 4 T HN 0.438 nan 8.240 nan 0.000 0.508 5 L N 3.613 124.909 121.223 0.121 0.000 2.307 5 L HA 0.876 5.214 4.340 -0.004 0.000 0.284 5 L C -1.265 175.711 176.870 0.177 0.000 1.023 5 L CA -0.431 54.507 54.840 0.164 0.000 0.810 5 L CB 1.369 43.584 42.059 0.261 0.000 1.231 5 L HN 0.469 nan 8.230 nan 0.000 0.423 6 V N 6.034 126.032 119.914 0.140 0.000 2.604 6 V HA 0.473 4.591 4.120 -0.004 0.000 0.305 6 V C -0.320 175.797 176.094 0.038 0.000 1.043 6 V CA -0.553 61.832 62.300 0.142 0.000 0.888 6 V CB 1.938 33.898 31.823 0.228 0.000 0.995 6 V HN 0.608 nan 8.190 nan 0.000 0.429 7 L N 5.274 126.520 121.223 0.037 0.000 2.313 7 L HA 0.570 4.908 4.340 -0.004 0.000 0.283 7 L C -0.795 176.079 176.870 0.007 0.000 1.013 7 L CA -0.725 54.039 54.840 -0.125 0.000 0.816 7 L CB 1.830 43.687 42.059 -0.337 0.000 1.236 7 L HN 0.380 nan 8.230 nan 0.000 0.419 8 I N 3.432 124.019 120.570 0.029 0.000 2.325 8 I HA 0.253 4.421 4.170 -0.004 0.000 0.291 8 I C 0.483 176.676 176.117 0.128 0.000 1.019 8 I CA -0.343 61.008 61.300 0.086 0.000 1.302 8 I CB 0.879 38.929 38.000 0.084 0.000 1.401 8 I HN 0.581 nan 8.210 nan 0.000 0.485 9 K N 7.489 127.957 120.400 0.114 0.000 2.102 9 K HA 0.283 4.601 4.320 -0.004 0.000 0.244 9 K C -1.531 175.151 176.600 0.136 0.000 1.021 9 K CA -1.325 55.004 56.287 0.070 0.000 0.913 9 K CB 0.383 32.961 32.500 0.129 0.000 1.062 9 K HN 0.191 nan 8.250 nan 0.000 0.485 10 P HA -0.192 nan 4.420 nan 0.000 0.220 10 P C 0.406 177.825 177.300 0.199 0.000 1.148 10 P CA 1.276 64.372 63.100 -0.008 0.000 0.803 10 P CB 0.069 31.563 31.700 -0.344 0.000 0.782 11 D N -0.204 120.370 120.400 0.290 0.000 2.219 11 D HA -0.122 4.515 4.640 -0.004 0.000 0.205 11 D C 1.759 178.174 176.300 0.192 0.000 0.970 11 D CA 1.332 55.512 54.000 0.299 0.000 0.851 11 D CB -1.097 39.909 40.800 0.344 0.000 0.943 11 D HN 0.105 nan 8.370 nan 0.000 0.488 12 A N 0.145 123.063 122.820 0.163 0.000 1.933 12 A HA -0.067 4.251 4.320 -0.004 0.000 0.218 12 A C 2.036 179.600 177.584 -0.035 0.000 1.175 12 A CA 0.945 52.997 52.037 0.026 0.000 0.628 12 A CB -1.020 17.941 19.000 -0.064 0.000 0.814 12 A HN 0.202 nan 8.150 nan 0.000 0.444 13 F N -0.256 119.733 119.950 0.065 0.000 2.163 13 F HA -0.063 4.466 4.527 0.005 0.000 0.297 13 F C 2.465 178.302 175.800 0.061 0.000 1.094 13 F CA 1.434 59.476 58.000 0.070 0.000 1.290 13 F CB -0.213 38.837 39.000 0.083 0.000 1.017 13 F HN 0.211 nan 8.300 nan 0.000 0.483 14 E N 0.643 120.997 120.200 0.255 0.000 2.118 14 E HA -0.188 4.160 4.350 -0.004 0.000 0.195 14 E C 1.798 178.463 176.600 0.110 0.000 0.992 14 E CA 1.193 57.691 56.400 0.163 0.000 0.804 14 E CB -0.042 29.750 29.700 0.154 0.000 0.741 14 E HN 0.388 nan 8.360 nan 0.000 0.458 15 R N -0.688 119.866 120.500 0.090 0.000 2.362 15 R HA 0.143 4.481 4.340 -0.004 0.000 0.227 15 R C 0.287 176.603 176.300 0.027 0.000 0.905 15 R CA 0.307 56.439 56.100 0.053 0.000 1.067 15 R CB 0.537 30.865 30.300 0.046 0.000 1.078 15 R HN -0.091 nan 8.270 nan 0.000 0.516 16 S N 0.563 116.275 115.700 0.020 0.000 3.749 16 S HA -0.121 4.347 4.470 -0.004 0.000 0.348 16 S C 0.338 174.912 174.600 -0.043 0.000 1.045 16 S CA 0.417 58.610 58.200 -0.013 0.000 1.051 16 S CB -1.309 61.896 63.200 0.007 0.000 0.898 16 S HN 0.380 nan 8.310 nan 0.000 0.472 17 L N -0.447 120.735 121.223 -0.069 0.000 2.857 17 L HA 0.197 4.535 4.340 -0.004 0.000 0.249 17 L C 1.824 178.627 176.870 -0.112 0.000 1.172 17 L CA -0.083 54.718 54.840 -0.065 0.000 0.980 17 L CB 0.275 42.313 42.059 -0.034 0.000 1.299 17 L HN 0.298 nan 8.230 nan 0.000 0.535 18 V N 0.654 120.445 119.914 -0.204 0.000 2.255 18 V HA -0.321 3.797 4.120 -0.004 0.000 0.247 18 V C 2.707 178.725 176.094 -0.128 0.000 1.051 18 V CA 2.283 64.421 62.300 -0.271 0.000 1.018 18 V CB -0.615 30.907 31.823 -0.500 0.000 0.641 18 V HN 0.568 nan 8.190 nan 0.000 0.445 19 A N -0.114 122.651 122.820 -0.092 0.000 1.930 19 A HA -0.218 4.100 4.320 -0.004 0.000 0.217 19 A C 2.179 179.747 177.584 -0.026 0.000 1.175 19 A CA 1.821 53.833 52.037 -0.042 0.000 0.627 19 A CB -0.487 18.494 19.000 -0.032 0.000 0.815 19 A HN 0.605 nan 8.150 nan 0.000 0.443 20 E N 0.511 120.691 120.200 -0.033 0.000 2.085 20 E HA -0.179 4.169 4.350 -0.004 0.000 0.194 20 E C 1.627 178.217 176.600 -0.016 0.000 0.994 20 E CA 1.814 58.201 56.400 -0.021 0.000 0.801 20 E CB -0.396 29.291 29.700 -0.022 0.000 0.743 20 E HN 0.647 nan 8.360 nan 0.000 0.453 21 I N -0.199 120.358 120.570 -0.023 0.000 2.233 21 I HA -0.223 3.945 4.170 -0.004 0.000 0.243 21 I C 2.533 178.653 176.117 0.005 0.000 1.093 21 I CA 1.140 62.433 61.300 -0.012 0.000 1.380 21 I CB -0.275 37.718 38.000 -0.013 0.000 1.067 21 I HN 0.177 nan 8.210 nan 0.000 0.413 22 M N 0.418 120.033 119.600 0.024 0.000 2.213 22 M HA -0.121 4.357 4.480 -0.004 0.000 0.263 22 M C 2.349 178.678 176.300 0.048 0.000 1.062 22 M CA 1.862 57.208 55.300 0.077 0.000 1.105 22 M CB -0.849 31.811 32.600 0.100 0.000 1.385 22 M HN 0.395 nan 8.290 nan 0.000 0.417 23 G N 0.384 109.197 108.800 0.021 0.000 2.418 23 G HA2 -0.200 3.758 3.960 -0.004 0.000 0.217 23 G HA3 -0.200 3.758 3.960 -0.004 0.000 0.217 23 G C 1.643 176.544 174.900 0.003 0.000 1.158 23 G CA 0.584 45.692 45.100 0.014 0.000 0.771 23 G HN 0.389 nan 8.290 nan 0.000 0.545 24 R N -0.265 120.231 120.500 -0.007 0.000 2.120 24 R HA 0.072 4.410 4.340 -0.004 0.000 0.234 24 R C 2.498 178.786 176.300 -0.020 0.000 1.123 24 R CA 0.935 57.028 56.100 -0.012 0.000 0.975 24 R CB -0.282 30.009 30.300 -0.016 0.000 0.866 24 R HN 0.410 nan 8.270 nan 0.000 0.446 25 I N 0.073 120.608 120.570 -0.058 0.000 2.333 25 I HA -0.184 3.984 4.170 -0.004 0.000 0.246 25 I C 2.456 178.550 176.117 -0.039 0.000 1.106 25 I CA 0.988 62.209 61.300 -0.132 0.000 1.411 25 I CB -0.203 37.530 38.000 -0.445 0.000 1.082 25 I HN 0.199 nan 8.210 nan 0.000 0.420 26 E N 1.600 121.795 120.200 -0.009 0.000 2.085 26 E HA -0.241 4.107 4.350 -0.004 0.000 0.194 26 E C 2.044 178.651 176.600 0.012 0.000 0.994 26 E CA 1.264 57.685 56.400 0.036 0.000 0.801 26 E CB 0.151 29.883 29.700 0.054 0.000 0.743 26 E HN 0.344 nan 8.360 nan 0.000 0.453 27 K N 0.209 120.611 120.400 0.003 0.000 2.288 27 K HA -0.118 4.200 4.320 -0.004 0.000 0.201 27 K C 1.877 178.461 176.600 -0.028 0.000 1.048 27 K CA 0.741 57.022 56.287 -0.011 0.000 0.956 27 K CB -0.004 32.492 32.500 -0.007 0.000 0.746 27 K HN -0.028 nan 8.250 nan 0.000 0.461 28 K N 1.111 121.504 120.400 -0.012 0.000 2.458 28 K HA -0.024 4.294 4.320 -0.004 0.000 0.194 28 K C 0.117 176.576 176.600 -0.235 0.000 1.024 28 K CA 0.182 56.440 56.287 -0.048 0.000 1.108 28 K CB -0.085 32.469 32.500 0.091 0.000 0.846 28 K HN 0.142 nan 8.250 nan 0.000 0.518 29 N N -0.717 117.874 118.700 -0.181 0.000 2.937 29 N HA -0.168 4.570 4.740 -0.004 0.000 0.248 29 N C -1.156 174.143 175.510 -0.352 0.000 1.069 29 N CA -0.087 52.814 53.050 -0.248 0.000 0.822 29 N CB -0.998 37.324 38.487 -0.275 0.000 1.122 29 N HN 0.033 nan 8.380 nan 0.000 0.554 30 F N 1.490 121.405 119.950 -0.057 0.000 2.384 30 F HA 0.417 4.938 4.527 -0.009 0.000 0.338 30 F C 0.985 176.834 175.800 0.081 0.000 1.103 30 F CA -0.050 57.933 58.000 -0.029 0.000 1.157 30 F CB 0.832 39.733 39.000 -0.165 0.000 1.167 30 F HN -0.245 nan 8.300 nan 0.000 0.529 31 K N 3.506 124.109 120.400 0.338 0.000 2.156 31 K HA 0.487 4.805 4.320 -0.004 0.000 0.254 31 K C -0.567 176.219 176.600 0.311 0.000 0.950 31 K CA -0.567 55.877 56.287 0.260 0.000 0.849 31 K CB 2.112 34.691 32.500 0.133 0.000 1.100 31 K HN 0.551 nan 8.250 nan 0.000 0.434 32 I N 2.509 123.186 120.570 0.177 0.000 2.379 32 I HA -0.027 4.141 4.170 -0.004 0.000 0.290 32 I C 1.350 177.435 176.117 -0.052 0.000 1.063 32 I CA -0.223 61.054 61.300 -0.039 0.000 1.351 32 I CB 0.728 38.684 38.000 -0.075 0.000 1.410 32 I HN 0.263 nan 8.210 nan 0.000 0.505 33 V N 4.161 124.006 119.914 -0.114 0.000 2.575 33 V HA 0.061 4.179 4.120 -0.004 0.000 0.242 33 V C 0.754 176.743 176.094 -0.174 0.000 1.045 33 V CA 1.035 63.269 62.300 -0.110 0.000 1.065 33 V CB 0.316 32.074 31.823 -0.109 0.000 0.717 33 V HN 0.743 nan 8.190 nan 0.000 0.467 34 S N -0.186 115.337 115.700 -0.294 0.000 2.541 34 S HA 0.778 5.245 4.470 -0.004 0.000 0.271 34 S C -0.881 173.580 174.600 -0.230 0.000 1.133 34 S CA -0.404 57.582 58.200 -0.356 0.000 0.876 34 S CB 2.468 65.142 63.200 -0.877 0.000 1.105 34 S HN 0.322 nan 8.310 nan 0.000 0.470 35 M N 2.603 122.259 119.600 0.094 0.000 2.325 35 M HA 0.524 5.002 4.480 -0.004 0.000 0.285 35 M C -2.422 174.051 176.300 0.288 0.000 1.119 35 M CA -0.308 55.122 55.300 0.217 0.000 0.959 35 M CB 1.534 34.167 32.600 0.055 0.000 1.737 35 M HN 0.565 nan 8.290 nan 0.000 0.486 36 K N 3.323 123.879 120.400 0.259 0.000 2.422 36 K HA 0.551 4.869 4.320 -0.004 0.000 0.251 36 K C -1.944 174.635 176.600 -0.034 0.000 0.933 36 K CA -0.602 55.672 56.287 -0.020 0.000 0.798 36 K CB 2.893 35.221 32.500 -0.286 0.000 1.238 36 K HN 0.603 nan 8.250 nan 0.000 0.428 37 F N 2.319 122.093 119.950 -0.294 0.000 2.427 37 F HA 0.488 5.013 4.527 -0.004 0.000 0.346 37 F C -1.536 174.042 175.800 -0.371 0.000 1.120 37 F CA -0.586 57.311 58.000 -0.170 0.000 1.033 37 F CB 0.758 39.719 39.000 -0.064 0.000 1.126 37 F HN 0.460 nan 8.300 nan 0.000 0.462 38 W N 5.472 126.257 121.300 -0.857 0.000 2.336 38 W HA 0.342 4.998 4.660 -0.006 0.000 0.315 38 W C 1.048 176.924 176.519 -1.073 0.000 1.016 38 W CA -0.666 56.260 57.345 -0.699 0.000 1.318 38 W CB 1.326 30.576 29.460 -0.350 0.000 1.247 38 W HN 0.642 nan 8.180 nan 0.000 0.414 39 S N 1.263 116.539 115.700 -0.706 0.000 2.383 39 S HA -0.141 4.327 4.470 -0.004 0.000 0.229 39 S C 0.620 175.051 174.600 -0.281 0.000 1.030 39 S CA 0.976 58.904 58.200 -0.454 0.000 1.002 39 S CB 0.113 63.281 63.200 -0.054 0.000 0.829 39 S HN 0.471 nan 8.310 nan 0.000 0.467 40 K N 0.547 120.855 120.400 -0.152 0.000 2.565 40 K HA 0.608 4.926 4.320 -0.004 0.000 0.249 40 K C -1.319 175.263 176.600 -0.029 0.000 0.958 40 K CA -0.499 55.721 56.287 -0.110 0.000 0.806 40 K CB 1.868 34.321 32.500 -0.078 0.000 1.194 40 K HN 0.244 nan 8.250 nan 0.000 0.434 41 A N 4.877 127.636 122.820 -0.102 0.000 2.401 41 A HA 0.420 4.738 4.320 -0.004 0.000 0.259 41 A C -2.353 175.125 177.584 -0.176 0.000 1.103 41 A CA -1.222 50.703 52.037 -0.188 0.000 0.789 41 A CB -0.188 18.616 19.000 -0.326 0.000 1.035 41 A HN 0.476 nan 8.150 nan 0.000 0.491 42 P HA 0.083 nan 4.420 nan 0.000 0.265 42 P C 0.790 177.967 177.300 -0.204 0.000 1.193 42 P CA -0.143 62.860 63.100 -0.161 0.000 0.765 42 P CB 0.496 32.103 31.700 -0.155 0.000 0.823 43 R N 3.475 123.892 120.500 -0.139 0.000 2.096 43 R HA -0.160 4.178 4.340 -0.004 0.000 0.235 43 R C 1.719 177.941 176.300 -0.131 0.000 1.127 43 R CA 1.563 57.587 56.100 -0.126 0.000 0.968 43 R CB -0.284 29.963 30.300 -0.088 0.000 0.861 43 R HN 0.573 nan 8.270 nan 0.000 0.440 44 N N 0.916 119.537 118.700 -0.133 0.000 2.069 44 N HA -0.226 4.512 4.740 -0.004 0.000 0.191 44 N C 1.811 177.195 175.510 -0.209 0.000 1.031 44 N CA 1.182 54.155 53.050 -0.129 0.000 0.852 44 N CB -0.648 37.767 38.487 -0.121 0.000 1.018 44 N HN 0.098 nan 8.380 nan 0.000 0.423 45 L N 1.304 122.312 121.223 -0.357 0.000 1.990 45 L HA -0.115 4.223 4.340 -0.004 0.000 0.213 45 L C 2.540 179.108 176.870 -0.503 0.000 1.072 45 L CA 1.213 55.671 54.840 -0.637 0.000 0.755 45 L CB -0.807 40.612 42.059 -1.067 0.000 0.889 45 L HN 0.170 nan 8.230 nan 0.000 0.432 46 I N -0.583 119.808 120.570 -0.299 0.000 2.208 46 I HA -0.272 3.896 4.170 -0.004 0.000 0.245 46 I C 2.432 178.585 176.117 0.060 0.000 1.097 46 I CA 1.392 62.651 61.300 -0.067 0.000 1.363 46 I CB -1.047 36.927 38.000 -0.044 0.000 1.051 46 I HN 0.451 nan 8.210 nan 0.000 0.413 47 E N 0.158 120.375 120.200 0.027 0.000 2.152 47 E HA -0.202 4.145 4.350 -0.004 0.000 0.192 47 E C 2.176 178.885 176.600 0.181 0.000 0.983 47 E CA 0.688 57.204 56.400 0.192 0.000 0.818 47 E CB -0.055 29.755 29.700 0.183 0.000 0.758 47 E HN 0.567 nan 8.360 nan 0.000 0.467 48 Q N -0.086 119.721 119.800 0.012 0.000 2.020 48 Q HA -0.225 4.113 4.340 -0.004 0.000 0.202 48 Q C 2.127 178.123 176.000 -0.007 0.000 0.982 48 Q CA 1.635 57.416 55.803 -0.036 0.000 0.838 48 Q CB -0.262 28.380 28.738 -0.160 0.000 0.899 48 Q HN 0.394 nan 8.270 nan 0.000 0.423 49 H N -0.768 118.211 119.070 -0.151 0.000 2.353 49 H HA -0.169 4.385 4.556 -0.004 0.000 0.298 49 H C 0.480 175.714 175.328 -0.157 0.000 1.103 49 H CA 1.686 57.623 56.048 -0.184 0.000 1.293 49 H CB 0.072 29.701 29.762 -0.222 0.000 1.372 49 H HN 0.258 nan 8.280 nan 0.000 0.501 50 Y N 0.753 121.216 120.300 0.272 0.000 2.708 50 Y HA 0.092 4.639 4.550 -0.005 0.000 0.287 50 Y C 1.723 177.882 175.900 0.431 0.000 1.145 50 Y CA -0.466 57.858 58.100 0.373 0.000 1.249 50 Y CB 0.336 39.006 38.460 0.350 0.000 1.152 50 Y HN 0.298 nan 8.280 nan 0.000 0.532 51 K N 0.173 120.770 120.400 0.328 0.000 2.211 51 K HA -0.226 4.092 4.320 -0.004 0.000 0.204 51 K C 0.786 177.417 176.600 0.052 0.000 1.047 51 K CA 1.889 58.262 56.287 0.143 0.000 0.935 51 K CB -0.166 32.365 32.500 0.051 0.000 0.728 51 K HN 0.454 nan 8.250 nan 0.000 0.452 52 E N 0.352 120.617 120.200 0.109 0.000 2.333 52 E HA -0.124 4.224 4.350 -0.004 0.000 0.198 52 E C 1.273 177.798 176.600 -0.125 0.000 1.007 52 E CA 0.699 57.081 56.400 -0.029 0.000 0.845 52 E CB -0.049 29.616 29.700 -0.058 0.000 0.766 52 E HN 0.574 nan 8.360 nan 0.000 0.507 53 H N -0.713 118.400 119.070 0.071 0.000 2.586 53 H HA 0.105 4.659 4.556 -0.003 0.000 0.273 53 H C 2.088 177.219 175.328 -0.328 0.000 0.997 53 H CA 0.662 56.728 56.048 0.030 0.000 1.177 53 H CB 0.580 30.531 29.762 0.314 0.000 1.471 53 H HN 0.132 nan 8.280 nan 0.000 0.538 54 S N 0.792 116.139 115.700 -0.589 0.000 2.465 54 S HA -0.133 4.335 4.470 -0.004 0.000 0.241 54 S C 1.428 175.574 174.600 -0.758 0.000 1.000 54 S CA 1.056 58.404 58.200 -1.420 0.000 0.964 54 S CB 0.073 62.712 63.200 -0.935 0.000 0.763 54 S HN 0.258 nan 8.310 nan 0.000 0.512 55 E N 0.677 120.635 120.200 -0.403 0.000 2.415 55 E HA 0.191 4.539 4.350 -0.004 0.000 0.197 55 E C 0.345 176.820 176.600 -0.208 0.000 1.007 55 E CA 0.220 56.472 56.400 -0.247 0.000 0.890 55 E CB -0.136 29.462 29.700 -0.170 0.000 0.891 55 E HN 0.632 nan 8.360 nan 0.000 0.496 56 Q N 0.538 120.169 119.800 -0.281 0.000 2.394 56 Q HA 0.105 4.442 4.340 -0.004 0.000 0.248 56 Q C 1.333 177.137 176.000 -0.328 0.000 0.992 56 Q CA 0.101 55.679 55.803 -0.374 0.000 0.888 56 Q CB 1.035 29.282 28.738 -0.818 0.000 1.257 56 Q HN 0.095 nan 8.270 nan 0.000 0.462 57 S N 0.721 116.310 115.700 -0.185 0.000 2.474 57 S HA -0.169 4.299 4.470 -0.004 0.000 0.235 57 S C 1.414 176.018 174.600 0.008 0.000 0.997 57 S CA 1.182 59.355 58.200 -0.043 0.000 0.949 57 S CB -0.447 62.770 63.200 0.029 0.000 0.766 57 S HN 0.683 nan 8.310 nan 0.000 0.517 58 Y N -0.940 119.415 120.300 0.093 0.000 2.466 58 Y HA 0.422 4.970 4.550 -0.003 0.000 0.272 58 Y C 1.625 177.567 175.900 0.071 0.000 1.169 58 Y CA -1.243 56.890 58.100 0.054 0.000 1.285 58 Y CB -0.896 37.576 38.460 0.019 0.000 1.078 58 Y HN 0.203 nan 8.280 nan 0.000 0.523 59 F N 2.323 122.118 119.950 -0.259 0.000 2.065 59 F HA -0.282 4.243 4.527 -0.003 0.000 0.298 59 F C 1.875 177.668 175.800 -0.011 0.000 1.112 59 F CA 2.122 60.040 58.000 -0.136 0.000 1.212 59 F CB -0.253 38.652 39.000 -0.157 0.000 0.975 59 F HN 0.051 nan 8.300 nan 0.000 0.476 60 N N 0.664 119.326 118.700 -0.063 0.000 2.166 60 N HA -0.175 4.563 4.740 -0.004 0.000 0.186 60 N C 1.394 176.832 175.510 -0.119 0.000 1.019 60 N CA 1.609 54.570 53.050 -0.148 0.000 0.856 60 N CB -0.639 37.848 38.487 0.001 0.000 0.993 60 N HN 0.402 nan 8.380 nan 0.000 0.426 61 D N 0.690 121.073 120.400 -0.029 0.000 2.117 61 D HA -0.088 4.549 4.640 -0.004 0.000 0.198 61 D C 2.074 178.380 176.300 0.010 0.000 0.982 61 D CA 0.255 54.258 54.000 0.005 0.000 0.828 61 D CB -0.327 40.496 40.800 0.038 0.000 0.967 61 D HN 0.119 nan 8.370 nan 0.000 0.464 62 L N 0.851 122.068 121.223 -0.011 0.000 2.012 62 L HA -0.178 4.160 4.340 -0.004 0.000 0.210 62 L C 2.169 179.006 176.870 -0.055 0.000 1.073 62 L CA 1.712 56.532 54.840 -0.035 0.000 0.748 62 L CB -0.772 41.206 42.059 -0.135 0.000 0.891 62 L HN 0.045 nan 8.230 nan 0.000 0.431 63 C N -0.109 119.065 119.300 -0.209 0.000 2.446 63 C HA -0.117 4.341 4.460 -0.004 0.000 0.277 63 C C 2.366 177.292 174.990 -0.107 0.000 1.275 63 C CA 0.675 59.573 59.018 -0.200 0.000 1.727 63 C CB -1.165 26.341 27.740 -0.389 0.000 2.010 63 C HN 0.595 nan 8.230 nan 0.000 0.486 64 D N 0.144 120.502 120.400 -0.071 0.000 2.117 64 D HA -0.142 4.496 4.640 -0.004 0.000 0.197 64 D C 1.750 178.067 176.300 0.028 0.000 0.987 64 D CA 1.138 55.124 54.000 -0.024 0.000 0.829 64 D CB -0.580 40.219 40.800 -0.003 0.000 0.961 64 D HN 0.585 nan 8.370 nan 0.000 0.460 65 F N 0.983 120.892 119.950 -0.068 0.000 2.095 65 F HA -0.218 4.306 4.527 -0.005 0.000 0.298 65 F C 2.158 177.933 175.800 -0.041 0.000 1.104 65 F CA 1.163 59.134 58.000 -0.049 0.000 1.232 65 F CB -0.039 38.931 39.000 -0.051 0.000 0.987 65 F HN -0.190 nan 8.300 nan 0.000 0.475 66 M N -0.177 119.229 119.600 -0.324 0.000 2.539 66 M HA -0.082 4.396 4.480 -0.004 0.000 0.261 66 M C 1.661 177.774 176.300 -0.313 0.000 1.069 66 M CA 0.717 55.776 55.300 -0.402 0.000 1.081 66 M CB -0.839 31.694 32.600 -0.112 0.000 1.412 66 M HN 0.166 nan 8.290 nan 0.000 0.482 67 V N -0.123 119.654 119.914 -0.229 0.000 3.578 67 V HA 0.010 4.128 4.120 -0.004 0.000 0.290 67 V C 1.813 177.814 176.094 -0.156 0.000 1.376 67 V CA 0.873 63.068 62.300 -0.174 0.000 1.083 67 V CB 0.054 31.803 31.823 -0.123 0.000 0.911 67 V HN 0.513 nan 8.190 nan 0.000 0.433 68 S N -0.564 115.030 115.700 -0.177 0.000 2.603 68 S HA 0.410 4.878 4.470 -0.004 0.000 0.220 68 S C 0.759 175.294 174.600 -0.109 0.000 0.967 68 S CA 0.453 58.593 58.200 -0.100 0.000 0.920 68 S CB 0.400 63.589 63.200 -0.019 0.000 0.773 68 S HN 0.624 nan 8.310 nan 0.000 0.529 69 G N 0.540 109.231 108.800 -0.180 0.000 2.488 69 G HA2 0.553 4.510 3.960 -0.004 0.000 0.301 69 G HA3 0.553 4.510 3.960 -0.004 0.000 0.301 69 G C -3.608 171.110 174.900 -0.304 0.000 1.339 69 G CA -1.186 43.804 45.100 -0.185 0.000 0.803 69 G HN 0.077 nan 8.290 nan 0.000 0.482 70 P HA 0.520 nan 4.420 nan 0.000 0.272 70 P C -0.466 176.437 177.300 -0.662 0.000 1.230 70 P CA -0.198 62.450 63.100 -0.754 0.000 0.788 70 P CB 0.897 31.875 31.700 -1.202 0.000 0.949 71 I N -1.957 118.331 120.570 -0.470 0.000 2.934 71 I HA 0.632 4.800 4.170 -0.004 0.000 0.306 71 I C -1.210 174.934 176.117 0.045 0.000 1.110 71 I CA -0.972 60.246 61.300 -0.136 0.000 1.019 71 I CB 1.956 39.817 38.000 -0.231 0.000 1.227 71 I HN 0.096 nan 8.210 nan 0.000 0.434 72 I N 3.032 123.740 120.570 0.231 0.000 2.433 72 I HA 0.510 4.678 4.170 -0.004 0.000 0.292 72 I C -0.421 175.726 176.117 0.051 0.000 1.001 72 I CA -0.512 60.939 61.300 0.251 0.000 1.119 72 I CB 2.232 40.440 38.000 0.347 0.000 1.289 72 I HN 0.832 nan 8.210 nan 0.000 0.438 73 S N 7.025 122.770 115.700 0.075 0.000 2.454 73 S HA 0.822 5.290 4.470 -0.004 0.000 0.306 73 S C -0.730 173.987 174.600 0.194 0.000 1.100 73 S CA -0.658 57.499 58.200 -0.071 0.000 1.087 73 S CB 1.446 64.458 63.200 -0.312 0.000 1.019 73 S HN 0.456 nan 8.310 nan 0.000 0.480 74 I N 2.091 122.711 120.570 0.084 0.000 2.619 74 I HA 0.374 4.541 4.170 -0.004 0.000 0.292 74 I C -1.103 174.905 176.117 -0.182 0.000 1.100 74 I CA -1.198 60.048 61.300 -0.089 0.000 1.043 74 I CB 2.418 40.195 38.000 -0.373 0.000 1.239 74 I HN 0.393 nan 8.210 nan 0.000 0.420 75 V N 6.079 125.781 119.914 -0.353 0.000 2.350 75 V HA 0.324 4.442 4.120 -0.004 0.000 0.276 75 V C -0.710 175.200 176.094 -0.306 0.000 1.028 75 V CA -0.381 61.739 62.300 -0.300 0.000 0.860 75 V CB 0.753 32.326 31.823 -0.417 0.000 0.990 75 V HN 0.439 nan 8.190 nan 0.000 0.453 76 Y N 2.989 123.261 120.300 -0.048 0.000 2.361 76 Y HA 0.522 5.071 4.550 -0.003 0.000 0.332 76 Y C 0.450 176.362 175.900 0.020 0.000 1.101 76 Y CA -0.350 57.741 58.100 -0.015 0.000 1.137 76 Y CB 1.694 40.114 38.460 -0.066 0.000 1.207 76 Y HN 0.597 nan 8.280 nan 0.000 0.463 77 E N 1.487 121.865 120.200 0.296 0.000 2.238 77 E HA 0.716 5.064 4.350 -0.004 0.000 0.267 77 E C -0.748 176.071 176.600 0.365 0.000 0.887 77 E CA -0.638 55.903 56.400 0.235 0.000 0.769 77 E CB 1.811 31.590 29.700 0.132 0.000 1.187 77 E HN 0.865 nan 8.360 nan 0.000 0.416 78 G N 1.290 110.300 108.800 0.350 0.000 2.316 78 G HA2 0.094 4.052 3.960 -0.004 0.000 0.296 78 G HA3 0.094 4.052 3.960 -0.004 0.000 0.296 78 G C -1.073 173.989 174.900 0.271 0.000 1.399 78 G CA -0.825 44.454 45.100 0.298 0.000 0.833 78 G HN 0.392 nan 8.290 nan 0.000 0.565 79 T N 1.184 115.804 114.554 0.111 0.000 2.829 79 T HA 0.346 4.694 4.350 -0.004 0.000 0.293 79 T C 0.649 175.467 174.700 0.196 0.000 0.970 79 T CA 1.754 63.913 62.100 0.099 0.000 1.168 79 T CB 0.628 69.502 68.868 0.011 0.000 0.911 79 T HN 1.170 nan 8.240 nan 0.000 0.535 80 D N 1.646 122.136 120.400 0.150 0.000 2.772 80 D HA -0.247 4.391 4.640 -0.004 0.000 0.233 80 D C 1.176 177.571 176.300 0.158 0.000 1.143 80 D CA 0.813 54.890 54.000 0.128 0.000 0.700 80 D CB -1.110 39.752 40.800 0.103 0.000 1.076 80 D HN 0.680 nan 8.370 nan 0.000 0.430 81 A N -0.041 122.887 122.820 0.180 0.000 1.892 81 A HA -0.184 4.134 4.320 -0.004 0.000 0.218 81 A C 2.493 179.981 177.584 -0.160 0.000 1.188 81 A CA 1.755 53.786 52.037 -0.011 0.000 0.631 81 A CB -0.572 18.429 19.000 0.002 0.000 0.822 81 A HN 0.546 nan 8.150 nan 0.000 0.447 82 I N -0.648 119.890 120.570 -0.053 0.000 2.163 82 I HA -0.256 3.912 4.170 -0.004 0.000 0.243 82 I C 2.871 178.951 176.117 -0.062 0.000 1.085 82 I CA 1.804 63.072 61.300 -0.054 0.000 1.347 82 I CB -0.286 37.710 38.000 -0.008 0.000 1.044 82 I HN 0.454 nan 8.210 nan 0.000 0.408 83 S N 0.305 115.989 115.700 -0.026 0.000 2.395 83 S HA -0.098 4.369 4.470 -0.004 0.000 0.225 83 S C 2.098 176.684 174.600 -0.023 0.000 1.027 83 S CA 0.864 59.055 58.200 -0.015 0.000 0.965 83 S CB -0.010 63.196 63.200 0.011 0.000 0.812 83 S HN 0.217 nan 8.310 nan 0.000 0.482 84 K N 1.054 121.448 120.400 -0.011 0.000 2.057 84 K HA 0.111 4.429 4.320 -0.004 0.000 0.206 84 K C 2.006 178.556 176.600 -0.084 0.000 1.050 84 K CA 1.118 57.420 56.287 0.025 0.000 0.935 84 K CB -0.571 32.070 32.500 0.235 0.000 0.715 84 K HN 0.479 nan 8.250 nan 0.000 0.439 85 I N 0.733 121.144 120.570 -0.266 0.000 2.546 85 I HA -0.180 3.988 4.170 -0.004 0.000 0.255 85 I C 2.553 178.574 176.117 -0.161 0.000 1.163 85 I CA 0.537 61.654 61.300 -0.305 0.000 1.457 85 I CB -0.086 37.626 38.000 -0.480 0.000 1.092 85 I HN 0.080 nan 8.210 nan 0.000 0.434 86 R N 0.885 121.312 120.500 -0.121 0.000 2.073 86 R HA -0.109 4.229 4.340 -0.004 0.000 0.234 86 R C 2.333 178.603 176.300 -0.051 0.000 1.134 86 R CA 1.369 57.422 56.100 -0.079 0.000 0.952 86 R CB -0.397 29.869 30.300 -0.056 0.000 0.850 86 R HN 0.350 nan 8.270 nan 0.000 0.433 87 R N 0.154 120.631 120.500 -0.038 0.000 2.092 87 R HA -0.098 4.240 4.340 -0.004 0.000 0.231 87 R C 2.223 178.512 176.300 -0.020 0.000 1.119 87 R CA 0.706 56.795 56.100 -0.018 0.000 0.970 87 R CB -0.380 29.919 30.300 -0.003 0.000 0.864 87 R HN 0.070 nan 8.270 nan 0.000 0.440 88 L N 1.644 122.848 121.223 -0.032 0.000 2.012 88 L HA -0.231 4.107 4.340 -0.004 0.000 0.210 88 L C 2.583 179.433 176.870 -0.033 0.000 1.073 88 L CA 1.772 56.594 54.840 -0.030 0.000 0.748 88 L CB -0.882 41.146 42.059 -0.052 0.000 0.891 88 L HN 0.215 nan 8.230 nan 0.000 0.431 89 Q N -0.771 119.002 119.800 -0.046 0.000 2.061 89 Q HA -0.063 4.274 4.340 -0.004 0.000 0.204 89 Q C 1.345 177.335 176.000 -0.017 0.000 0.984 89 Q CA 1.374 57.158 55.803 -0.032 0.000 0.846 89 Q CB -0.242 28.469 28.738 -0.044 0.000 0.902 89 Q HN 0.572 nan 8.270 nan 0.000 0.421 90 G N 1.043 109.834 108.800 -0.016 0.000 2.574 90 G HA2 -0.387 3.571 3.960 -0.004 0.000 0.282 90 G HA3 -0.387 3.571 3.960 -0.004 0.000 0.282 90 G C -0.358 174.540 174.900 -0.003 0.000 1.257 90 G CA 0.289 45.384 45.100 -0.008 0.000 0.956 90 G HN 0.859 nan 8.290 nan 0.000 0.560 91 N N -1.857 116.842 118.700 -0.002 0.000 2.853 91 N HA 0.538 5.276 4.740 -0.004 0.000 0.258 91 N C 0.974 176.482 175.510 -0.004 0.000 1.444 91 N CA -0.287 52.762 53.050 -0.001 0.000 0.837 91 N CB 0.528 39.014 38.487 -0.001 0.000 1.489 91 N HN 1.382 nan 8.380 nan 0.000 0.529 92 I N -2.252 118.313 120.570 -0.008 0.000 3.334 92 I HA 0.144 4.312 4.170 -0.004 0.000 0.282 92 I C -0.002 176.110 176.117 -0.009 0.000 1.313 92 I CA 0.710 62.004 61.300 -0.010 0.000 1.396 92 I CB -0.421 37.569 38.000 -0.017 0.000 1.054 92 I HN 0.377 nan 8.210 nan 0.000 0.495 93 L N 0.651 121.870 121.223 -0.007 0.000 2.640 93 L HA 0.248 4.586 4.340 -0.004 0.000 0.230 93 L C 0.108 176.976 176.870 -0.004 0.000 1.123 93 L CA 0.168 55.005 54.840 -0.006 0.000 0.900 93 L CB 0.146 42.202 42.059 -0.005 0.000 1.146 93 L HN 0.146 nan 8.230 nan 0.000 0.484 94 T N 0.923 115.475 114.554 -0.004 0.000 3.155 94 T HA 0.322 4.670 4.350 -0.004 0.000 0.384 94 T C -2.456 172.242 174.700 -0.003 0.000 1.351 94 T CA -1.336 60.762 62.100 -0.003 0.000 1.198 94 T CB 1.114 69.981 68.868 -0.002 0.000 1.106 94 T HN -0.211 nan 8.240 nan 0.000 0.564 95 P HA 0.187 nan 4.420 nan 0.000 0.267 95 P C 1.239 178.538 177.300 -0.002 0.000 1.195 95 P CA 1.212 64.311 63.100 -0.003 0.000 0.773 95 P CB 0.338 32.036 31.700 -0.003 0.000 0.837 96 G N 0.430 109.229 108.800 -0.003 0.000 2.258 96 G HA2 -0.210 3.748 3.960 -0.004 0.000 0.233 96 G HA3 -0.210 3.748 3.960 -0.004 0.000 0.233 96 G C 0.362 175.260 174.900 -0.003 0.000 1.006 96 G CA 0.362 45.461 45.100 -0.002 0.000 0.620 96 G HN 0.871 nan 8.290 nan 0.000 0.511 97 T N -1.190 113.361 114.554 -0.004 0.000 2.927 97 T HA 0.739 5.087 4.350 -0.004 0.000 0.281 97 T C 1.671 176.367 174.700 -0.006 0.000 0.998 97 T CA -0.141 61.956 62.100 -0.006 0.000 1.019 97 T CB 1.757 70.621 68.868 -0.006 0.000 1.061 97 T HN 0.221 nan 8.240 nan 0.000 0.518 98 I N 0.396 120.961 120.570 -0.008 0.000 2.163 98 I HA -0.162 4.006 4.170 -0.004 0.000 0.243 98 I C 3.068 179.185 176.117 -0.000 0.000 1.085 98 I CA 1.443 62.740 61.300 -0.006 0.000 1.347 98 I CB -0.277 37.719 38.000 -0.007 0.000 1.044 98 I HN 0.664 nan 8.210 nan 0.000 0.408 99 R N 0.277 120.777 120.500 0.001 0.000 2.119 99 R HA -0.026 4.312 4.340 -0.004 0.000 0.222 99 R C 2.389 178.688 176.300 -0.001 0.000 1.088 99 R CA 1.068 57.170 56.100 0.003 0.000 0.984 99 R CB -0.494 29.809 30.300 0.005 0.000 0.884 99 R HN 0.443 nan 8.270 nan 0.000 0.447 100 G N 0.997 109.795 108.800 -0.003 0.000 2.408 100 G HA2 -0.224 3.734 3.960 -0.004 0.000 0.217 100 G HA3 -0.224 3.734 3.960 -0.004 0.000 0.217 100 G C 0.846 175.744 174.900 -0.004 0.000 1.150 100 G CA 0.836 45.933 45.100 -0.004 0.000 0.776 100 G HN 0.202 nan 8.290 nan 0.000 0.542 101 D N -0.062 120.336 120.400 -0.003 0.000 2.240 101 D HA 0.081 4.719 4.640 -0.004 0.000 0.206 101 D C 2.370 178.669 176.300 -0.002 0.000 0.963 101 D CA 0.488 54.486 54.000 -0.003 0.000 0.863 101 D CB 0.251 41.049 40.800 -0.003 0.000 0.973 101 D HN 0.351 nan 8.370 nan 0.000 0.501 102 L N -0.559 120.664 121.223 -0.001 0.000 2.749 102 L HA 0.392 4.730 4.340 -0.004 0.000 0.242 102 L C 0.714 177.586 176.870 0.003 0.000 1.103 102 L CA -0.142 54.699 54.840 0.001 0.000 0.906 102 L CB 0.558 42.618 42.059 0.002 0.000 1.228 102 L HN -0.175 nan 8.230 nan 0.000 0.517 103 A N 0.001 122.822 122.820 0.001 0.000 2.355 103 A HA 0.588 4.906 4.320 -0.004 0.000 0.324 103 A C -0.054 177.523 177.584 -0.012 0.000 1.117 103 A CA -0.274 51.762 52.037 -0.002 0.000 0.785 103 A CB 1.168 20.169 19.000 0.002 0.000 1.254 103 A HN 0.069 nan 8.150 nan 0.000 0.453 104 N N -0.172 118.516 118.700 -0.020 0.000 2.143 104 N HA 0.140 4.877 4.740 -0.004 0.000 0.229 104 N C -1.207 174.279 175.510 -0.040 0.000 1.294 104 N CA 0.059 53.093 53.050 -0.025 0.000 0.883 104 N CB 0.525 39.000 38.487 -0.020 0.000 1.148 104 N HN 0.763 nan 8.380 nan 0.000 0.511 105 D N -0.757 119.610 120.400 -0.055 0.000 2.575 105 D HA 0.282 4.920 4.640 -0.004 0.000 0.236 105 D C 0.941 177.184 176.300 -0.094 0.000 1.075 105 D CA -0.609 53.342 54.000 -0.083 0.000 0.860 105 D CB 1.544 42.274 40.800 -0.117 0.000 1.475 105 D HN -0.048 nan 8.370 nan 0.000 0.474 106 I N 1.811 122.317 120.570 -0.107 0.000 2.394 106 I HA 0.013 4.181 4.170 -0.004 0.000 0.251 106 I C 1.462 177.486 176.117 -0.154 0.000 1.136 106 I CA 1.497 62.728 61.300 -0.116 0.000 1.425 106 I CB 0.167 38.094 38.000 -0.121 0.000 1.079 106 I HN 0.575 nan 8.210 nan 0.000 0.425 107 G N -0.764 107.913 108.800 -0.205 0.000 2.727 107 G HA2 0.039 3.997 3.960 -0.004 0.000 0.203 107 G HA3 0.039 3.997 3.960 -0.004 0.000 0.203 107 G C 0.429 175.123 174.900 -0.343 0.000 1.117 107 G CA -0.267 44.670 45.100 -0.272 0.000 0.817 107 G HN 0.313 nan 8.290 nan 0.000 0.553 108 E N 2.007 121.952 120.200 -0.425 0.000 1.814 108 E HA 0.148 4.496 4.350 -0.004 0.000 0.264 108 E C -0.326 176.223 176.600 -0.085 0.000 1.179 108 E CA -0.252 55.916 56.400 -0.386 0.000 0.972 108 E CB 0.191 29.651 29.700 -0.400 0.000 1.077 108 E HN 0.523 nan 8.360 nan 0.000 0.417 109 N N 3.822 122.539 118.700 0.028 0.000 2.451 109 N HA 0.107 4.845 4.740 -0.004 0.000 0.271 109 N C 0.531 176.099 175.510 0.097 0.000 1.410 109 N CA -0.324 52.754 53.050 0.046 0.000 0.884 109 N CB -0.027 38.472 38.487 0.020 0.000 1.332 109 N HN 0.446 nan 8.380 nan 0.000 0.498 110 L N -1.725 119.587 121.223 0.147 0.000 3.417 110 L HA -0.283 4.055 4.340 -0.004 0.000 0.368 110 L C 0.088 177.028 176.870 0.116 0.000 0.810 110 L CA 1.830 56.744 54.840 0.123 0.000 3.108 110 L CB -1.025 41.074 42.059 0.066 0.000 0.687 110 L HN 0.473 nan 8.230 nan 0.000 0.756 111 I N -1.198 119.440 120.570 0.114 0.000 2.722 111 I HA 0.458 4.625 4.170 -0.004 0.000 0.295 111 I C -0.677 175.535 176.117 0.157 0.000 1.161 111 I CA -0.676 60.690 61.300 0.109 0.000 1.032 111 I CB 2.070 40.105 38.000 0.059 0.000 1.244 111 I HN 0.179 nan 8.210 nan 0.000 0.421 112 H N 6.222 125.338 119.070 0.077 0.000 2.469 112 H HA 0.833 5.387 4.556 -0.003 0.000 0.342 112 H C -1.327 174.055 175.328 0.089 0.000 1.115 112 H CA -0.292 55.826 56.048 0.115 0.000 1.204 112 H CB 1.776 31.627 29.762 0.148 0.000 1.492 112 H HN 0.693 nan 8.280 nan 0.000 0.499 113 A N 3.710 126.155 122.820 -0.624 0.000 2.374 113 A HA 0.464 4.782 4.320 -0.004 0.000 0.305 113 A C -0.469 176.787 177.584 -0.546 0.000 1.053 113 A CA -0.799 50.987 52.037 -0.419 0.000 0.726 113 A CB 1.145 20.029 19.000 -0.192 0.000 1.229 113 A HN 0.775 nan 8.150 nan 0.000 0.431 114 S N 1.194 116.773 115.700 -0.201 0.000 2.558 114 S HA 0.091 4.559 4.470 -0.004 0.000 0.291 114 S C 0.697 175.270 174.600 -0.044 0.000 1.306 114 S CA 0.862 59.055 58.200 -0.012 0.000 1.056 114 S CB 0.390 63.639 63.200 0.082 0.000 0.836 114 S HN 0.815 nan 8.310 nan 0.000 0.504 115 D N -0.431 119.974 120.400 0.008 0.000 2.369 115 D HA 0.135 4.773 4.640 -0.004 0.000 0.211 115 D C 0.301 176.613 176.300 0.020 0.000 1.077 115 D CA -0.123 53.883 54.000 0.010 0.000 0.842 115 D CB 0.001 40.824 40.800 0.038 0.000 0.947 115 D HN 0.410 nan 8.370 nan 0.000 0.509 116 S N -1.590 114.126 115.700 0.027 0.000 2.595 116 S HA 0.239 4.706 4.470 -0.004 0.000 0.270 116 S C 0.357 174.975 174.600 0.031 0.000 1.145 116 S CA -0.904 57.312 58.200 0.026 0.000 0.825 116 S CB 1.159 64.375 63.200 0.028 0.000 1.107 116 S HN -0.099 nan 8.310 nan 0.000 0.461 117 E N 0.655 120.872 120.200 0.028 0.000 2.110 117 E HA -0.154 4.194 4.350 -0.004 0.000 0.193 117 E C 0.622 177.242 176.600 0.035 0.000 0.988 117 E CA 1.579 57.998 56.400 0.031 0.000 0.804 117 E CB -0.225 29.491 29.700 0.027 0.000 0.745 117 E HN 0.604 nan 8.360 nan 0.000 0.458 118 D N 0.569 120.987 120.400 0.031 0.000 2.077 118 D HA -0.132 4.505 4.640 -0.004 0.000 0.196 118 D C 2.305 178.627 176.300 0.036 0.000 0.986 118 D CA 1.835 55.853 54.000 0.029 0.000 0.829 118 D CB -0.454 40.359 40.800 0.022 0.000 0.983 118 D HN 0.138 nan 8.370 nan 0.000 0.453 119 S N 0.770 116.493 115.700 0.039 0.000 2.383 119 S HA -0.140 4.328 4.470 -0.004 0.000 0.229 119 S C 2.160 176.802 174.600 0.070 0.000 1.030 119 S CA 1.371 59.599 58.200 0.047 0.000 1.002 119 S CB -0.514 62.720 63.200 0.057 0.000 0.829 119 S HN 0.267 nan 8.310 nan 0.000 0.467 120 A N 1.947 124.810 122.820 0.072 0.000 1.851 120 A HA -0.011 4.307 4.320 -0.004 0.000 0.216 120 A C 2.480 180.122 177.584 0.097 0.000 1.195 120 A CA 1.920 54.011 52.037 0.090 0.000 0.622 120 A CB -1.406 17.633 19.000 0.066 0.000 0.831 120 A HN 0.458 nan 8.150 nan 0.000 0.444 121 V N 0.725 120.683 119.914 0.073 0.000 2.324 121 V HA -0.280 3.838 4.120 -0.004 0.000 0.250 121 V C 2.436 178.579 176.094 0.082 0.000 1.060 121 V CA 2.565 64.908 62.300 0.071 0.000 1.042 121 V CB -0.821 31.032 31.823 0.051 0.000 0.650 121 V HN 0.688 nan 8.190 nan 0.000 0.450 122 D N -0.002 120.439 120.400 0.068 0.000 2.084 122 D HA -0.171 4.467 4.640 -0.004 0.000 0.196 122 D C 2.212 178.564 176.300 0.087 0.000 0.985 122 D CA 1.635 55.668 54.000 0.055 0.000 0.826 122 D CB -0.104 40.712 40.800 0.027 0.000 0.978 122 D HN 0.564 nan 8.370 nan 0.000 0.456 123 E N -0.251 120.024 120.200 0.125 0.000 2.110 123 E HA -0.114 4.234 4.350 -0.004 0.000 0.193 123 E C 2.398 179.243 176.600 0.409 0.000 0.988 123 E CA 0.500 57.049 56.400 0.249 0.000 0.804 123 E CB 0.003 29.859 29.700 0.260 0.000 0.745 123 E HN 0.405 nan 8.360 nan 0.000 0.458 124 I N 1.182 121.942 120.570 0.317 0.000 2.286 124 I HA -0.262 3.906 4.170 -0.004 0.000 0.248 124 I C 2.565 178.896 176.117 0.357 0.000 1.115 124 I CA 1.250 62.773 61.300 0.371 0.000 1.392 124 I CB -0.304 37.825 38.000 0.214 0.000 1.065 124 I HN 0.142 nan 8.210 nan 0.000 0.418 125 S N 0.890 116.715 115.700 0.209 0.000 2.406 125 S HA -0.057 4.410 4.470 -0.004 0.000 0.228 125 S C 1.962 176.611 174.600 0.081 0.000 1.020 125 S CA 0.562 58.848 58.200 0.143 0.000 0.965 125 S CB -0.700 62.548 63.200 0.080 0.000 0.798 125 S HN 0.375 nan 8.310 nan 0.000 0.488 126 I N -0.114 120.470 120.570 0.024 0.000 2.163 126 I HA -0.155 4.013 4.170 -0.004 0.000 0.243 126 I C 2.281 178.199 176.117 -0.331 0.000 1.085 126 I CA 1.660 62.834 61.300 -0.208 0.000 1.347 126 I CB -0.335 37.463 38.000 -0.337 0.000 1.044 126 I HN 0.355 nan 8.210 nan 0.000 0.408 127 W N -0.672 120.639 121.300 0.017 0.000 2.640 127 W HA 0.103 4.764 4.660 0.001 0.000 0.268 127 W C 0.613 176.899 176.519 -0.387 0.000 1.263 127 W CA -0.075 57.175 57.345 -0.158 0.000 1.344 127 W CB 0.070 29.452 29.460 -0.130 0.000 1.093 127 W HN -0.122 nan 8.180 nan 0.000 0.603 128 F N 0.896 121.018 119.950 0.287 0.000 2.564 128 F HA 0.294 4.819 4.527 -0.004 0.000 0.329 128 F C -1.558 174.312 175.800 0.117 0.000 1.458 128 F CA -2.106 56.012 58.000 0.197 0.000 1.117 128 F CB 0.438 39.540 39.000 0.171 0.000 1.383 128 F HN -0.283 nan 8.300 nan 0.000 0.571 129 P HA -0.195 nan 4.420 nan 0.000 0.216 129 P C 0.115 177.482 177.300 0.113 0.000 1.150 129 P CA 1.233 64.397 63.100 0.108 0.000 0.837 129 P CB -0.005 31.722 31.700 0.045 0.000 0.786 130 E N 1.026 121.301 120.200 0.125 0.000 2.214 130 E HA 0.271 4.619 4.350 -0.004 0.000 0.291 130 E C 0.368 177.045 176.600 0.129 0.000 1.137 130 E CA 0.093 56.560 56.400 0.111 0.000 1.175 130 E CB -1.337 28.425 29.700 0.104 0.000 1.071 130 E HN 0.081 nan 8.360 nan 0.000 0.467 131 T N 0.000 114.618 114.554 0.106 0.000 3.816 131 T HA 0.000 4.348 4.350 -0.004 0.000 0.228 131 T CA 0.000 62.153 62.100 0.089 0.000 1.349 131 T CB 0.000 68.926 68.868 0.096 0.000 0.612 131 T HN 0.000 nan 8.240 nan 0.000 0.658