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 2x2c_1_M DATA FIRST_RESID 1 DATA SEQUENCE MVNPTVFFDI AVDGEPLGRV SFELFADKVP KTAENFRALS TGEKGFGYKG DATA SEQUENCE SCFHRIIPGF MCQGGDFTRH NGTGGKSIYG EKFEDENFIL KHTGPGILSM DATA SEQUENCE ANAGPNTNGS QFFICTAKTE WLDGXHVVFG KVKEGMNIVE AMERFGSRNG DATA SEQUENCE KTSKKITIAD CGQLE 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 0.000 176.317 176.300 0.028 0.000 1.140 1 M CA 0.000 55.317 55.300 0.028 0.000 0.988 1 M CB 0.000 32.622 32.600 0.037 0.000 1.302 2 V N 3.665 123.594 119.914 0.026 0.000 2.432 2 V HA 0.473 4.580 4.120 -0.021 0.000 0.275 2 V C 0.374 176.488 176.094 0.033 0.000 1.043 2 V CA -0.947 61.370 62.300 0.027 0.000 0.925 2 V CB 1.292 33.128 31.823 0.021 0.000 0.985 2 V HN 0.753 nan 8.190 nan 0.000 0.466 3 N N 6.028 124.752 118.700 0.040 0.000 2.454 3 N HA 0.182 4.909 4.740 -0.021 0.000 0.260 3 N C -2.184 173.338 175.510 0.019 0.000 1.218 3 N CA -0.966 52.108 53.050 0.040 0.000 0.904 3 N CB 0.680 39.199 38.487 0.054 0.000 1.065 3 N HN 0.457 nan 8.380 nan 0.000 0.462 4 P HA 0.188 nan 4.420 nan 0.000 0.273 4 P C -0.645 176.662 177.300 0.010 0.000 1.250 4 P CA -0.133 62.981 63.100 0.023 0.000 0.793 4 P CB 0.626 32.348 31.700 0.037 0.000 1.011 5 T N -0.399 114.176 114.554 0.034 0.000 2.971 5 T HA 0.473 4.810 4.350 -0.021 0.000 0.304 5 T C -0.332 174.424 174.700 0.094 0.000 1.038 5 T CA -0.501 61.627 62.100 0.045 0.000 1.007 5 T CB 1.275 70.164 68.868 0.034 0.000 1.055 5 T HN 0.420 nan 8.240 nan 0.000 0.451 6 V N 1.582 121.575 119.914 0.131 0.000 3.181 6 V HA 1.037 5.144 4.120 -0.021 0.000 0.314 6 V C -1.585 174.602 176.094 0.155 0.000 1.173 6 V CA -1.297 61.075 62.300 0.120 0.000 1.052 6 V CB 1.911 33.777 31.823 0.072 0.000 1.123 6 V HN 0.872 nan 8.190 nan 0.000 0.454 7 F N -0.135 119.859 119.950 0.074 0.000 2.601 7 F HA 0.897 5.425 4.527 0.002 0.000 0.309 7 F C -1.965 174.020 175.800 0.308 0.000 1.089 7 F CA -1.222 56.811 58.000 0.055 0.000 0.940 7 F CB 1.770 40.798 39.000 0.047 0.000 1.273 7 F HN 0.456 nan 8.300 nan 0.000 0.450 8 F N 1.698 121.813 119.950 0.275 0.000 2.507 8 F HA 0.416 4.927 4.527 -0.027 0.000 0.325 8 F C -0.628 175.357 175.800 0.308 0.000 1.116 8 F CA -1.499 56.658 58.000 0.261 0.000 0.930 8 F CB 1.869 41.079 39.000 0.351 0.000 1.146 8 F HN 0.471 nan 8.300 nan 0.000 0.447 9 D N 4.375 125.055 120.400 0.467 0.000 2.373 9 D HA 0.322 4.950 4.640 -0.021 0.000 0.227 9 D C 0.055 176.469 176.300 0.191 0.000 1.091 9 D CA -0.053 54.120 54.000 0.289 0.000 0.840 9 D CB 1.501 42.453 40.800 0.253 0.000 1.060 9 D HN 0.104 nan 8.370 nan 0.000 0.502 10 I N 1.268 121.926 120.570 0.146 0.000 2.440 10 I HA 0.516 4.674 4.170 -0.021 0.000 0.294 10 I C 0.390 176.524 176.117 0.029 0.000 0.995 10 I CA -0.885 60.466 61.300 0.085 0.000 1.306 10 I CB 1.184 39.213 38.000 0.048 0.000 1.407 10 I HN 0.253 nan 8.210 nan 0.000 0.501 11 A N 6.446 129.267 122.820 0.001 0.000 2.375 11 A HA 0.612 4.919 4.320 -0.021 0.000 0.291 11 A C -0.648 176.882 177.584 -0.091 0.000 1.160 11 A CA -0.523 51.496 52.037 -0.030 0.000 0.747 11 A CB 1.007 20.006 19.000 -0.003 0.000 1.170 11 A HN 0.400 nan 8.150 nan 0.000 0.458 12 V N 3.326 123.144 119.914 -0.161 0.000 2.555 12 V HA 0.184 4.291 4.120 -0.021 0.000 0.286 12 V C 1.150 177.148 176.094 -0.160 0.000 1.044 12 V CA 0.210 62.344 62.300 -0.276 0.000 1.026 12 V CB 0.444 31.972 31.823 -0.492 0.000 0.981 12 V HN 1.069 nan 8.190 nan 0.000 0.480 13 D N 4.322 124.640 120.400 -0.136 0.000 4.494 13 D HA -0.287 4.340 4.640 -0.021 0.000 0.296 13 D C 1.506 177.782 176.300 -0.039 0.000 0.698 13 D CA 2.758 56.718 54.000 -0.066 0.000 1.701 13 D CB -1.003 39.770 40.800 -0.045 0.000 0.986 13 D HN 0.888 nan 8.370 nan 0.000 0.424 14 G N -0.564 108.216 108.800 -0.033 0.000 3.314 14 G HA2 0.079 4.026 3.960 -0.021 0.000 0.230 14 G HA3 0.079 4.026 3.960 -0.021 0.000 0.230 14 G C 0.071 174.962 174.900 -0.016 0.000 1.058 14 G CA -0.122 44.967 45.100 -0.018 0.000 0.926 14 G HN 0.092 nan 8.290 nan 0.000 0.564 15 E N 1.801 121.986 120.200 -0.025 0.000 2.289 15 E HA 0.293 4.630 4.350 -0.021 0.000 0.278 15 E C -2.371 174.219 176.600 -0.017 0.000 1.032 15 E CA -1.910 54.481 56.400 -0.016 0.000 0.854 15 E CB 1.587 31.279 29.700 -0.014 0.000 1.046 15 E HN 0.024 nan 8.360 nan 0.000 0.409 16 P HA -0.077 nan 4.420 nan 0.000 0.265 16 P C 0.240 177.540 177.300 -0.000 0.000 1.187 16 P CA 0.088 63.191 63.100 0.005 0.000 0.766 16 P CB 0.619 32.326 31.700 0.012 0.000 0.820 17 L N 2.811 124.035 121.223 0.001 0.000 2.453 17 L HA 0.584 4.911 4.340 -0.021 0.000 0.190 17 L C 0.859 177.739 176.870 0.016 0.000 1.093 17 L CA 1.779 56.622 54.840 0.004 0.000 0.834 17 L CB -0.459 41.592 42.059 -0.014 0.000 1.090 17 L HN 0.615 nan 8.230 nan 0.000 0.489 18 G N -0.668 108.147 108.800 0.025 0.000 2.315 18 G HA2 0.290 4.238 3.960 -0.021 0.000 0.294 18 G HA3 0.290 4.238 3.960 -0.021 0.000 0.294 18 G C -1.644 173.287 174.900 0.052 0.000 1.300 18 G CA -0.639 44.477 45.100 0.027 0.000 0.843 18 G HN 0.217 nan 8.290 nan 0.000 0.527 19 R N -0.351 120.171 120.500 0.036 0.000 2.445 19 R HA 0.693 5.020 4.340 -0.021 0.000 0.308 19 R C -1.303 175.004 176.300 0.011 0.000 0.961 19 R CA -0.523 55.614 56.100 0.063 0.000 0.862 19 R CB 1.872 32.185 30.300 0.022 0.000 1.144 19 R HN 0.395 nan 8.270 nan 0.000 0.447 20 V N 4.375 124.298 119.914 0.015 0.000 2.384 20 V HA 0.345 4.452 4.120 -0.021 0.000 0.287 20 V C -0.215 175.617 176.094 -0.436 0.000 1.020 20 V CA -0.530 61.638 62.300 -0.220 0.000 0.850 20 V CB 1.422 33.121 31.823 -0.207 0.000 0.987 20 V HN 0.969 nan 8.190 nan 0.000 0.436 21 S N 4.896 120.307 115.700 -0.482 0.000 2.593 21 S HA 0.881 5.338 4.470 -0.021 0.000 0.297 21 S C -1.063 173.107 174.600 -0.717 0.000 1.112 21 S CA -0.547 57.374 58.200 -0.465 0.000 1.043 21 S CB 1.597 64.710 63.200 -0.146 0.000 1.054 21 S HN 0.317 nan 8.310 nan 0.000 0.516 22 F N 0.030 119.894 119.950 -0.144 0.000 2.565 22 F HA 0.495 5.014 4.527 -0.013 0.000 0.313 22 F C 0.157 175.814 175.800 -0.238 0.000 1.091 22 F CA -0.873 56.985 58.000 -0.236 0.000 0.915 22 F CB 1.824 40.622 39.000 -0.337 0.000 1.208 22 F HN 0.745 nan 8.300 nan 0.000 0.453 23 E N 3.355 123.465 120.200 -0.150 0.000 2.229 23 E HA 0.414 4.752 4.350 -0.021 0.000 0.283 23 E C -1.292 174.990 176.600 -0.529 0.000 1.030 23 E CA -0.405 55.815 56.400 -0.300 0.000 0.836 23 E CB 0.802 30.284 29.700 -0.364 0.000 1.068 23 E HN 0.601 nan 8.360 nan 0.000 0.401 24 L N 5.058 126.083 121.223 -0.329 0.000 2.276 24 L HA 0.262 4.590 4.340 -0.021 0.000 0.286 24 L C -0.309 176.442 176.870 -0.197 0.000 1.061 24 L CA -0.719 53.967 54.840 -0.255 0.000 0.807 24 L CB 0.541 42.603 42.059 0.004 0.000 1.177 24 L HN 0.655 nan 8.230 nan 0.000 0.429 25 F N 2.310 122.276 119.950 0.026 0.000 2.669 25 F HA 0.189 4.705 4.527 -0.018 0.000 0.353 25 F C 1.450 177.277 175.800 0.045 0.000 1.192 25 F CA -0.399 57.614 58.000 0.021 0.000 1.317 25 F CB -0.122 38.875 39.000 -0.006 0.000 1.652 25 F HN 0.600 nan 8.300 nan 0.000 0.608 26 A N 0.451 123.378 122.820 0.179 0.000 2.070 26 A HA -0.196 4.111 4.320 -0.021 0.000 0.220 26 A C 2.036 179.685 177.584 0.108 0.000 1.159 26 A CA 1.746 53.857 52.037 0.124 0.000 0.656 26 A CB -0.478 18.572 19.000 0.084 0.000 0.800 26 A HN 0.548 nan 8.150 nan 0.000 0.453 27 D N -1.380 119.095 120.400 0.125 0.000 2.349 27 D HA -0.027 4.601 4.640 -0.021 0.000 0.224 27 D C 1.156 177.490 176.300 0.058 0.000 1.029 27 D CA 0.553 54.601 54.000 0.081 0.000 0.879 27 D CB 0.054 40.899 40.800 0.075 0.000 0.906 27 D HN 0.325 nan 8.370 nan 0.000 0.528 28 K N -0.015 120.431 120.400 0.076 0.000 2.462 28 K HA 0.140 4.447 4.320 -0.021 0.000 0.201 28 K C 0.643 177.268 176.600 0.042 0.000 1.268 28 K CA 0.482 56.788 56.287 0.033 0.000 0.933 28 K CB 2.012 34.503 32.500 -0.014 0.000 1.162 28 K HN 0.153 nan 8.250 nan 0.000 0.527 29 V N 0.445 120.411 119.914 0.086 0.000 2.546 29 V HA 0.262 4.369 4.120 -0.021 0.000 0.260 29 V C -2.231 173.913 176.094 0.083 0.000 0.933 29 V CA -1.375 60.969 62.300 0.073 0.000 0.994 29 V CB 1.311 33.192 31.823 0.096 0.000 1.160 29 V HN -0.162 nan 8.190 nan 0.000 0.523 30 P HA -0.192 nan 4.420 nan 0.000 0.216 30 P C 1.478 178.807 177.300 0.048 0.000 1.150 30 P CA 1.586 64.717 63.100 0.053 0.000 0.837 30 P CB 0.651 32.368 31.700 0.028 0.000 0.786 31 K N -0.358 120.053 120.400 0.019 0.000 2.001 31 K HA -0.075 4.233 4.320 -0.021 0.000 0.208 31 K C 2.073 178.710 176.600 0.061 0.000 1.048 31 K CA 1.950 58.232 56.287 -0.008 0.000 0.932 31 K CB -0.520 31.897 32.500 -0.139 0.000 0.715 31 K HN 0.010 nan 8.250 nan 0.000 0.437 32 T N 1.070 115.680 114.554 0.093 0.000 2.720 32 T HA -0.150 4.188 4.350 -0.021 0.000 0.268 32 T C 1.930 176.594 174.700 -0.060 0.000 1.037 32 T CA 1.305 63.446 62.100 0.068 0.000 1.144 32 T CB -0.426 68.413 68.868 -0.048 0.000 0.864 32 T HN 0.394 nan 8.240 nan 0.000 0.444 33 A N 1.727 124.578 122.820 0.052 0.000 1.873 33 A HA -0.226 4.081 4.320 -0.021 0.000 0.218 33 A C 2.259 179.914 177.584 0.117 0.000 1.193 33 A CA 2.254 54.373 52.037 0.138 0.000 0.629 33 A CB -0.764 18.323 19.000 0.145 0.000 0.826 33 A HN 0.511 nan 8.150 nan 0.000 0.447 34 E N 0.387 120.634 120.200 0.079 0.000 2.051 34 E HA -0.215 4.122 4.350 -0.021 0.000 0.192 34 E C 1.851 178.433 176.600 -0.030 0.000 0.991 34 E CA 1.688 58.113 56.400 0.043 0.000 0.799 34 E CB -0.469 29.269 29.700 0.064 0.000 0.748 34 E HN 0.589 nan 8.360 nan 0.000 0.449 35 N N -0.557 118.104 118.700 -0.065 0.000 2.037 35 N HA -0.237 4.490 4.740 -0.021 0.000 0.196 35 N C 1.664 177.136 175.510 -0.063 0.000 1.034 35 N CA 1.892 54.829 53.050 -0.188 0.000 0.861 35 N CB -0.647 37.767 38.487 -0.121 0.000 1.039 35 N HN 0.317 nan 8.380 nan 0.000 0.427 36 F N 1.063 120.960 119.950 -0.090 0.000 2.163 36 F HA 0.069 4.582 4.527 -0.023 0.000 0.297 36 F C 2.605 178.387 175.800 -0.029 0.000 1.094 36 F CA 1.096 59.100 58.000 0.006 0.000 1.290 36 F CB -0.364 38.690 39.000 0.089 0.000 1.017 36 F HN 0.001 nan 8.300 nan 0.000 0.483 37 R N 0.425 121.003 120.500 0.130 0.000 2.103 37 R HA -0.226 4.101 4.340 -0.021 0.000 0.242 37 R C 2.176 178.396 176.300 -0.133 0.000 1.142 37 R CA 1.662 57.770 56.100 0.012 0.000 0.960 37 R CB -0.667 29.654 30.300 0.035 0.000 0.858 37 R HN 0.405 nan 8.270 nan 0.000 0.439 38 A N 0.384 123.098 122.820 -0.177 0.000 1.970 38 A HA 0.008 4.316 4.320 -0.021 0.000 0.216 38 A C 2.113 179.492 177.584 -0.341 0.000 1.170 38 A CA 0.575 52.468 52.037 -0.240 0.000 0.645 38 A CB -0.169 18.681 19.000 -0.249 0.000 0.816 38 A HN 0.317 nan 8.150 nan 0.000 0.447 39 L N -0.599 120.357 121.223 -0.445 0.000 2.291 39 L HA -0.068 4.260 4.340 -0.021 0.000 0.214 39 L C 2.612 179.061 176.870 -0.702 0.000 1.120 39 L CA 0.871 55.284 54.840 -0.711 0.000 0.799 39 L CB -0.141 41.252 42.059 -1.109 0.000 0.925 39 L HN 0.303 nan 8.230 nan 0.000 0.446 40 S N -0.668 114.747 115.700 -0.475 0.000 2.341 40 S HA -0.137 4.320 4.470 -0.021 0.000 0.216 40 S C 2.084 176.559 174.600 -0.208 0.000 1.034 40 S CA 1.651 59.718 58.200 -0.223 0.000 0.964 40 S CB -0.214 62.852 63.200 -0.223 0.000 0.882 40 S HN 0.587 nan 8.310 nan 0.000 0.469 41 T N -0.526 113.904 114.554 -0.206 0.000 2.977 41 T HA 0.099 4.437 4.350 -0.021 0.000 0.271 41 T C 1.601 176.189 174.700 -0.185 0.000 1.105 41 T CA 1.315 63.317 62.100 -0.164 0.000 1.116 41 T CB -0.763 68.029 68.868 -0.127 0.000 0.878 41 T HN 0.670 nan 8.240 nan 0.000 0.509 42 G N 2.102 110.748 108.800 -0.256 0.000 2.155 42 G HA2 -0.363 3.585 3.960 -0.021 0.000 0.257 42 G HA3 -0.363 3.585 3.960 -0.021 0.000 0.257 42 G C 0.575 175.287 174.900 -0.313 0.000 0.983 42 G CA 0.631 45.556 45.100 -0.290 0.000 0.676 42 G HN 0.844 nan 8.290 nan 0.000 0.528 43 E N -0.135 119.892 120.200 -0.289 0.000 2.478 43 E HA 0.027 4.364 4.350 -0.021 0.000 0.198 43 E C 1.623 178.024 176.600 -0.331 0.000 1.046 43 E CA 0.699 56.946 56.400 -0.255 0.000 0.870 43 E CB -0.060 29.524 29.700 -0.193 0.000 0.818 43 E HN 0.348 nan 8.360 nan 0.000 0.527 44 K N -0.062 120.028 120.400 -0.516 0.000 2.358 44 K HA 0.146 4.453 4.320 -0.021 0.000 0.197 44 K C 0.995 177.105 176.600 -0.815 0.000 1.025 44 K CA 0.590 56.480 56.287 -0.662 0.000 1.104 44 K CB 1.338 33.342 32.500 -0.827 0.000 0.855 44 K HN 0.364 nan 8.250 nan 0.000 0.531 45 G N 1.587 110.007 108.800 -0.633 0.000 2.259 45 G HA2 -0.238 3.709 3.960 -0.021 0.000 0.217 45 G HA3 -0.238 3.709 3.960 -0.021 0.000 0.217 45 G C 0.086 174.778 174.900 -0.346 0.000 1.001 45 G CA 0.015 44.864 45.100 -0.419 0.000 0.627 45 G HN 0.310 nan 8.290 nan 0.000 0.501 46 F N -1.094 118.700 119.950 -0.260 0.000 2.640 46 F HA 0.921 5.435 4.527 -0.021 0.000 0.324 46 F C 0.672 176.088 175.800 -0.641 0.000 1.077 46 F CA -0.548 57.203 58.000 -0.416 0.000 0.965 46 F CB 1.373 40.137 39.000 -0.394 0.000 1.351 46 F HN 1.055 nan 8.300 nan 0.000 0.487 47 G N -0.212 108.158 108.800 -0.716 0.000 2.398 47 G HA2 0.078 4.026 3.960 -0.021 0.000 0.251 47 G HA3 0.078 4.026 3.960 -0.021 0.000 0.251 47 G C -1.303 173.271 174.900 -0.542 0.000 1.277 47 G CA -0.635 43.948 45.100 -0.862 0.000 0.927 47 G HN 0.546 nan 8.290 nan 0.000 0.477 48 Y N 0.846 121.006 120.300 -0.233 0.000 2.519 48 Y HA 0.301 4.837 4.550 -0.023 0.000 0.287 48 Y C 1.875 177.708 175.900 -0.112 0.000 1.128 48 Y CA 0.253 58.301 58.100 -0.087 0.000 1.282 48 Y CB -0.069 38.325 38.460 -0.109 0.000 1.027 48 Y HN 0.356 nan 8.280 nan 0.000 0.551 49 K N 0.579 120.988 120.400 0.014 0.000 2.466 49 K HA 0.140 4.447 4.320 -0.021 0.000 0.278 49 K C 1.185 177.805 176.600 0.034 0.000 1.048 49 K CA 1.080 57.367 56.287 0.001 0.000 1.088 49 K CB -0.317 32.168 32.500 -0.024 0.000 0.884 49 K HN 0.526 nan 8.250 nan 0.000 0.478 50 G N 2.690 111.512 108.800 0.037 0.000 2.155 50 G HA2 -0.313 3.634 3.960 -0.021 0.000 0.257 50 G HA3 -0.313 3.634 3.960 -0.021 0.000 0.257 50 G C 0.007 174.968 174.900 0.102 0.000 0.983 50 G CA 0.560 45.694 45.100 0.056 0.000 0.676 50 G HN 0.797 nan 8.290 nan 0.000 0.528 51 S N -0.965 114.808 115.700 0.121 0.000 2.669 51 S HA 0.732 5.190 4.470 -0.021 0.000 0.270 51 S C 0.814 175.480 174.600 0.109 0.000 1.225 51 S CA -0.138 58.169 58.200 0.179 0.000 0.991 51 S CB 1.997 65.308 63.200 0.186 0.000 0.987 51 S HN 1.740 nan 8.310 nan 0.000 0.552 52 C N -0.212 119.172 119.300 0.140 0.000 2.630 52 C HA 0.846 5.293 4.460 -0.021 0.000 0.346 52 C C -0.706 174.337 174.990 0.089 0.000 1.245 52 C CA -1.287 57.821 59.018 0.151 0.000 1.804 52 C CB -0.286 27.548 27.740 0.156 0.000 2.279 52 C HN 0.713 nan 8.230 nan 0.000 0.498 53 F N 2.372 122.352 119.950 0.050 0.000 2.350 53 F HA 0.346 4.860 4.527 -0.021 0.000 0.365 53 F C 1.801 177.626 175.800 0.042 0.000 1.122 53 F CA -0.217 57.793 58.000 0.018 0.000 1.139 53 F CB 0.414 39.414 39.000 0.000 0.000 1.220 53 F HN 0.801 nan 8.300 nan 0.000 0.499 54 H N 2.199 121.312 119.070 0.070 0.000 2.551 54 H HA 0.301 4.844 4.556 -0.022 0.000 0.271 54 H C 0.085 175.451 175.328 0.064 0.000 0.984 54 H CA -0.143 55.941 56.048 0.060 0.000 1.164 54 H CB 0.384 30.156 29.762 0.018 0.000 1.437 54 H HN 0.566 nan 8.280 nan 0.000 0.550 55 R N 0.784 121.133 120.500 -0.251 0.000 2.658 55 R HA 0.430 4.758 4.340 -0.021 0.000 0.287 55 R C -2.150 174.094 176.300 -0.093 0.000 1.209 55 R CA -0.305 55.672 56.100 -0.204 0.000 1.046 55 R CB 0.932 30.990 30.300 -0.402 0.000 1.247 55 R HN 0.158 nan 8.270 nan 0.000 0.405 56 I N 6.096 126.669 120.570 0.004 0.000 2.499 56 I HA 0.454 4.611 4.170 -0.021 0.000 0.288 56 I C -0.592 175.561 176.117 0.059 0.000 1.048 56 I CA -0.799 60.523 61.300 0.037 0.000 1.062 56 I CB 2.292 40.334 38.000 0.070 0.000 1.238 56 I HN 0.502 nan 8.210 nan 0.000 0.426 57 I N 7.629 128.244 120.570 0.076 0.000 2.476 57 I HA 0.319 4.477 4.170 -0.021 0.000 0.281 57 I C -2.486 173.730 176.117 0.165 0.000 1.040 57 I CA -1.943 59.445 61.300 0.147 0.000 1.094 57 I CB 2.007 40.174 38.000 0.278 0.000 1.219 57 I HN 0.156 nan 8.210 nan 0.000 0.450 58 P HA 0.044 nan 4.420 nan 0.000 0.262 58 P C 0.923 178.304 177.300 0.135 0.000 1.182 58 P CA 0.900 64.062 63.100 0.103 0.000 0.761 58 P CB 0.603 32.340 31.700 0.061 0.000 0.795 59 G N 1.592 110.477 108.800 0.142 0.000 2.179 59 G HA2 -0.323 3.624 3.960 -0.021 0.000 0.260 59 G HA3 -0.323 3.624 3.960 -0.021 0.000 0.260 59 G C 0.225 175.292 174.900 0.279 0.000 0.977 59 G CA 0.217 45.414 45.100 0.163 0.000 0.641 59 G HN 0.515 nan 8.290 nan 0.000 0.533 60 F N 0.257 120.263 119.950 0.094 0.000 2.043 60 F HA 0.735 5.250 4.527 -0.020 0.000 0.236 60 F C 0.460 176.320 175.800 0.101 0.000 1.117 60 F CA 1.513 59.582 58.000 0.114 0.000 1.263 60 F CB 0.203 39.262 39.000 0.098 0.000 1.642 60 F HN 0.552 nan 8.300 nan 0.000 0.518 61 M N -0.339 119.141 119.600 -0.200 0.000 3.069 61 M HA 0.494 4.961 4.480 -0.021 0.000 0.274 61 M C -2.025 174.204 176.300 -0.118 0.000 1.146 61 M CA -1.078 54.078 55.300 -0.242 0.000 0.807 61 M CB 1.761 34.029 32.600 -0.554 0.000 1.621 61 M HN -0.039 nan 8.290 nan 0.000 0.521 62 C N 1.243 120.570 119.300 0.045 0.000 2.345 62 C HA 0.778 5.225 4.460 -0.021 0.000 0.323 62 C C -0.656 174.493 174.990 0.265 0.000 1.276 62 C CA -0.360 58.746 59.018 0.146 0.000 1.543 62 C CB 1.172 28.997 27.740 0.141 0.000 2.211 62 C HN 0.837 nan 8.230 nan 0.000 0.493 63 Q N 1.765 121.626 119.800 0.102 0.000 2.307 63 Q HA 0.653 4.980 4.340 -0.021 0.000 0.262 63 Q C 0.003 175.780 176.000 -0.373 0.000 0.961 63 Q CA 0.002 55.726 55.803 -0.133 0.000 0.882 63 Q CB 1.612 30.175 28.738 -0.291 0.000 1.264 63 Q HN 1.021 nan 8.270 nan 0.000 0.446 64 G N 0.399 108.666 108.800 -0.887 0.000 2.846 64 G HA2 0.558 4.505 3.960 -0.021 0.000 0.299 64 G HA3 0.558 4.505 3.960 -0.021 0.000 0.299 64 G C 0.197 174.397 174.900 -1.166 0.000 1.242 64 G CA -0.040 44.411 45.100 -1.081 0.000 0.800 64 G HN 1.015 nan 8.290 nan 0.000 0.538 65 G N -0.617 107.690 108.800 -0.822 0.000 2.199 65 G HA2 -0.236 3.712 3.960 -0.021 0.000 0.254 65 G HA3 -0.236 3.712 3.960 -0.021 0.000 0.254 65 G C 0.324 175.217 174.900 -0.011 0.000 0.982 65 G CA 0.829 45.796 45.100 -0.223 0.000 0.632 65 G HN 0.984 nan 8.290 nan 0.000 0.529 66 D N 1.147 121.434 120.400 -0.188 0.000 2.441 66 D HA 0.344 4.972 4.640 -0.021 0.000 0.243 66 D C 1.546 177.646 176.300 -0.332 0.000 1.257 66 D CA -0.546 53.259 54.000 -0.325 0.000 1.027 66 D CB -0.823 39.720 40.800 -0.428 0.000 1.084 66 D HN 0.404 nan 8.370 nan 0.000 0.514 67 F N 0.860 120.726 119.950 -0.141 0.000 2.780 67 F HA 0.120 4.635 4.527 -0.021 0.000 0.299 67 F C 1.792 177.387 175.800 -0.341 0.000 1.146 67 F CA 0.458 58.356 58.000 -0.170 0.000 1.428 67 F CB -0.673 38.350 39.000 0.040 0.000 1.115 67 F HN 0.185 nan 8.300 nan 0.000 0.583 68 T N -2.863 111.423 114.554 -0.447 0.000 3.015 68 T HA 0.286 4.624 4.350 -0.021 0.000 0.250 68 T C 1.571 176.052 174.700 -0.364 0.000 1.057 68 T CA -0.029 61.901 62.100 -0.284 0.000 1.066 68 T CB -0.017 68.713 68.868 -0.229 0.000 0.959 68 T HN 0.363 nan 8.240 nan 0.000 0.488 69 R N -0.510 119.686 120.500 -0.507 0.000 2.555 69 R HA 0.208 4.536 4.340 -0.021 0.000 0.312 69 R C -0.036 176.146 176.300 -0.197 0.000 0.938 69 R CA 0.057 56.000 56.100 -0.262 0.000 1.112 69 R CB 0.315 30.511 30.300 -0.172 0.000 1.535 69 R HN 0.413 nan 8.270 nan 0.000 0.525 70 H N 0.658 119.627 119.070 -0.168 0.000 3.211 70 H HA -0.129 4.414 4.556 -0.022 0.000 0.240 70 H C 0.038 175.212 175.328 -0.256 0.000 1.148 70 H CA 1.469 57.420 56.048 -0.162 0.000 1.160 70 H CB -1.535 28.194 29.762 -0.056 0.000 1.232 70 H HN 0.465 nan 8.280 nan 0.000 0.321 71 N N -1.051 117.447 118.700 -0.337 0.000 2.167 71 N HA 0.259 4.986 4.740 -0.021 0.000 0.234 71 N C 1.376 176.620 175.510 -0.443 0.000 1.312 71 N CA 0.841 53.707 53.050 -0.307 0.000 0.861 71 N CB 0.723 39.159 38.487 -0.084 0.000 1.217 71 N HN 0.400 nan 8.380 nan 0.000 0.504 72 G N 0.140 108.500 108.800 -0.733 0.000 2.194 72 G HA2 -0.332 3.615 3.960 -0.021 0.000 0.236 72 G HA3 -0.332 3.615 3.960 -0.021 0.000 0.236 72 G C 0.855 175.661 174.900 -0.157 0.000 0.987 72 G CA 0.721 45.612 45.100 -0.347 0.000 0.635 72 G HN 0.750 nan 8.290 nan 0.000 0.520 73 T N -1.441 113.010 114.554 -0.171 0.000 3.107 73 T HA 0.567 4.905 4.350 -0.021 0.000 0.249 73 T C 1.264 175.878 174.700 -0.144 0.000 1.096 73 T CA 1.188 63.219 62.100 -0.114 0.000 1.012 73 T CB 0.875 69.691 68.868 -0.086 0.000 0.977 73 T HN 1.465 nan 8.240 nan 0.000 0.527 74 G N -0.563 108.110 108.800 -0.213 0.000 3.243 74 G HA2 0.671 4.619 3.960 -0.021 0.000 0.248 74 G HA3 0.671 4.619 3.960 -0.021 0.000 0.248 74 G C 0.076 174.776 174.900 -0.332 0.000 1.267 74 G CA -0.469 44.474 45.100 -0.261 0.000 0.906 74 G HN 1.054 nan 8.290 nan 0.000 0.592 75 G N -1.025 107.466 108.800 -0.514 0.000 2.712 75 G HA2 0.444 4.391 3.960 -0.021 0.000 0.686 75 G HA3 0.444 4.391 3.960 -0.021 0.000 0.686 75 G C -0.540 174.096 174.900 -0.441 0.000 1.321 75 G CA 0.243 44.908 45.100 -0.724 0.000 0.813 75 G HN 1.561 nan 8.290 nan 0.000 0.599 76 K N -1.403 118.758 120.400 -0.398 0.000 2.587 76 K HA 0.778 5.085 4.320 -0.021 0.000 0.276 76 K C -0.055 176.559 176.600 0.024 0.000 0.956 76 K CA -0.320 55.883 56.287 -0.141 0.000 0.857 76 K CB 1.419 33.802 32.500 -0.195 0.000 1.431 76 K HN 1.663 nan 8.250 nan 0.000 0.420 77 S N 0.867 116.627 115.700 0.099 0.000 2.713 77 S HA 0.302 4.760 4.470 -0.021 0.000 0.283 77 S C 1.477 176.076 174.600 -0.003 0.000 1.161 77 S CA -0.700 57.571 58.200 0.119 0.000 0.999 77 S CB 0.392 63.752 63.200 0.267 0.000 1.039 77 S HN 0.839 nan 8.310 nan 0.000 0.548 78 I N -1.771 118.692 120.570 -0.179 0.000 2.700 78 I HA -0.041 4.116 4.170 -0.021 0.000 0.261 78 I C 0.827 176.747 176.117 -0.328 0.000 1.219 78 I CA 1.078 62.244 61.300 -0.223 0.000 1.463 78 I CB -0.576 37.136 38.000 -0.480 0.000 1.092 78 I HN 0.616 nan 8.210 nan 0.000 0.452 79 Y N 2.279 122.541 120.300 -0.063 0.000 2.462 79 Y HA 0.572 5.110 4.550 -0.020 0.000 0.261 79 Y C 1.395 177.296 175.900 0.003 0.000 1.146 79 Y CA -0.071 57.986 58.100 -0.072 0.000 1.283 79 Y CB -0.215 38.133 38.460 -0.187 0.000 1.090 79 Y HN 0.401 nan 8.280 nan 0.000 0.526 80 G N -0.116 108.758 108.800 0.122 0.000 2.331 80 G HA2 -0.178 3.769 3.960 -0.021 0.000 0.402 80 G HA3 -0.178 3.769 3.960 -0.021 0.000 0.402 80 G C 0.340 175.298 174.900 0.096 0.000 1.275 80 G CA -0.215 44.943 45.100 0.095 0.000 1.003 80 G HN 0.076 nan 8.290 nan 0.000 0.500 81 E N 0.116 120.351 120.200 0.059 0.000 2.070 81 E HA -0.136 4.201 4.350 -0.021 0.000 0.197 81 E C 0.958 177.605 176.600 0.079 0.000 1.004 81 E CA 1.976 58.397 56.400 0.035 0.000 0.805 81 E CB -0.188 29.523 29.700 0.018 0.000 0.744 81 E HN 0.596 nan 8.360 nan 0.000 0.451 82 K N -1.070 119.408 120.400 0.129 0.000 2.512 82 K HA 0.445 4.752 4.320 -0.021 0.000 0.263 82 K C -0.916 175.867 176.600 0.306 0.000 0.966 82 K CA -0.917 55.467 56.287 0.161 0.000 0.851 82 K CB 1.371 33.902 32.500 0.052 0.000 1.395 82 K HN -0.001 nan 8.250 nan 0.000 0.440 83 F N -1.608 118.377 119.950 0.059 0.000 2.620 83 F HA 0.479 4.993 4.527 -0.022 0.000 0.320 83 F C -0.133 175.665 175.800 -0.005 0.000 1.069 83 F CA -1.303 56.714 58.000 0.029 0.000 0.953 83 F CB 0.923 39.950 39.000 0.046 0.000 1.322 83 F HN 0.626 nan 8.300 nan 0.000 0.479 84 E N 0.444 120.689 120.200 0.076 0.000 2.438 84 E HA -0.017 4.320 4.350 -0.021 0.000 0.261 84 E C -1.014 175.503 176.600 -0.138 0.000 1.103 84 E CA -0.171 56.209 56.400 -0.033 0.000 0.959 84 E CB 0.314 30.018 29.700 0.007 0.000 0.958 84 E HN 0.595 nan 8.360 nan 0.000 0.447 85 D N 2.239 122.547 120.400 -0.154 0.000 2.358 85 D HA -0.031 4.596 4.640 -0.021 0.000 0.258 85 D C 0.839 176.979 176.300 -0.267 0.000 1.223 85 D CA 0.237 54.080 54.000 -0.262 0.000 0.886 85 D CB 1.085 41.720 40.800 -0.275 0.000 1.120 85 D HN 0.619 nan 8.370 nan 0.000 0.482 86 E N 3.081 123.143 120.200 -0.230 0.000 2.001 86 E HA -0.230 4.107 4.350 -0.021 0.000 0.195 86 E C 0.254 176.717 176.600 -0.227 0.000 1.002 86 E CA 1.289 57.598 56.400 -0.152 0.000 0.819 86 E CB 0.327 29.989 29.700 -0.063 0.000 0.769 86 E HN 0.640 nan 8.360 nan 0.000 0.454 87 N N -2.911 115.581 118.700 -0.346 0.000 3.179 87 N HA 0.137 4.864 4.740 -0.021 0.000 0.250 87 N C -1.415 173.778 175.510 -0.529 0.000 1.507 87 N CA -0.666 52.169 53.050 -0.357 0.000 0.883 87 N CB 0.111 38.523 38.487 -0.125 0.000 1.435 87 N HN 0.010 nan 8.380 nan 0.000 0.532 88 F N -0.058 119.903 119.950 0.019 0.000 2.881 88 F HA 0.531 5.045 4.527 -0.021 0.000 0.343 88 F C 1.088 176.891 175.800 0.005 0.000 1.233 88 F CA -0.677 57.336 58.000 0.021 0.000 1.262 88 F CB -0.226 38.795 39.000 0.035 0.000 0.980 88 F HN 0.406 nan 8.300 nan 0.000 0.506 89 I N -0.157 120.471 120.570 0.095 0.000 2.208 89 I HA -0.224 3.933 4.170 -0.021 0.000 0.245 89 I C 0.869 176.999 176.117 0.021 0.000 1.097 89 I CA 1.307 62.634 61.300 0.045 0.000 1.363 89 I CB -0.127 37.870 38.000 -0.005 0.000 1.051 89 I HN 0.031 nan 8.210 nan 0.000 0.413 90 L N 1.374 122.597 121.223 -0.001 0.000 2.334 90 L HA 0.302 4.629 4.340 -0.021 0.000 0.277 90 L C -0.041 176.809 176.870 -0.032 0.000 1.075 90 L CA -0.594 54.208 54.840 -0.064 0.000 0.804 90 L CB 0.781 42.754 42.059 -0.143 0.000 1.174 90 L HN -0.034 nan 8.230 nan 0.000 0.438 91 K N 0.505 120.876 120.400 -0.049 0.000 2.185 91 K HA 0.391 4.698 4.320 -0.021 0.000 0.240 91 K C -0.774 175.795 176.600 -0.051 0.000 0.983 91 K CA -0.936 55.354 56.287 0.005 0.000 0.873 91 K CB 1.014 33.540 32.500 0.043 0.000 1.118 91 K HN 0.376 nan 8.250 nan 0.000 0.441 92 H N 0.685 119.761 119.070 0.011 0.000 3.067 92 H HA 0.072 4.616 4.556 -0.021 0.000 0.265 92 H C 0.827 176.150 175.328 -0.009 0.000 1.234 92 H CA 0.111 56.156 56.048 -0.005 0.000 1.452 92 H CB -0.026 29.718 29.762 -0.031 0.000 1.527 92 H HN 0.591 nan 8.280 nan 0.000 0.486 93 T N -0.409 114.191 114.554 0.076 0.000 3.057 93 T HA 0.374 4.712 4.350 -0.021 0.000 0.254 93 T C 1.126 175.864 174.700 0.063 0.000 1.094 93 T CA 0.266 62.400 62.100 0.056 0.000 1.088 93 T CB 0.557 69.439 68.868 0.024 0.000 0.934 93 T HN 0.647 nan 8.240 nan 0.000 0.497 94 G N 1.034 109.878 108.800 0.072 0.000 2.323 94 G HA2 0.461 4.408 3.960 -0.021 0.000 0.291 94 G HA3 0.461 4.408 3.960 -0.021 0.000 0.291 94 G C -3.310 171.638 174.900 0.080 0.000 1.278 94 G CA -1.127 44.018 45.100 0.075 0.000 0.860 94 G HN -0.029 nan 8.290 nan 0.000 0.504 95 P HA 0.350 nan 4.420 nan 0.000 0.266 95 P C 1.012 178.352 177.300 0.066 0.000 1.195 95 P CA 2.195 65.342 63.100 0.079 0.000 0.768 95 P CB 0.945 32.687 31.700 0.069 0.000 0.838 96 G N 2.469 111.312 108.800 0.071 0.000 2.234 96 G HA2 -0.210 3.738 3.960 -0.021 0.000 0.235 96 G HA3 -0.210 3.738 3.960 -0.021 0.000 0.235 96 G C 0.284 175.200 174.900 0.027 0.000 0.997 96 G CA -0.511 44.627 45.100 0.062 0.000 0.623 96 G HN 0.471 nan 8.290 nan 0.000 0.514 97 I N 1.470 122.043 120.570 0.005 0.000 2.826 97 I HA 0.185 4.343 4.170 -0.021 0.000 0.295 97 I C 0.626 176.602 176.117 -0.235 0.000 1.213 97 I CA 0.026 61.275 61.300 -0.085 0.000 1.436 97 I CB 0.680 38.646 38.000 -0.057 0.000 1.348 97 I HN 0.205 nan 8.210 nan 0.000 0.570 98 L N 6.755 127.690 121.223 -0.479 0.000 2.307 98 L HA 0.526 4.854 4.340 -0.021 0.000 0.284 98 L C -0.079 176.162 176.870 -1.048 0.000 1.023 98 L CA 0.390 54.719 54.840 -0.851 0.000 0.810 98 L CB 1.518 42.804 42.059 -1.288 0.000 1.231 98 L HN 0.691 nan 8.230 nan 0.000 0.423 99 S N 4.496 119.669 115.700 -0.878 0.000 2.570 99 S HA 0.674 5.131 4.470 -0.021 0.000 0.270 99 S C -1.023 173.528 174.600 -0.081 0.000 1.149 99 S CA -0.842 57.090 58.200 -0.447 0.000 0.837 99 S CB 1.051 63.840 63.200 -0.684 0.000 1.124 99 S HN 0.505 nan 8.310 nan 0.000 0.465 100 M N 3.131 122.932 119.600 0.335 0.000 2.217 100 M HA 0.425 4.892 4.480 -0.021 0.000 0.354 100 M C 0.656 177.307 176.300 0.586 0.000 1.225 100 M CA -0.249 55.282 55.300 0.386 0.000 1.137 100 M CB 0.346 33.068 32.600 0.203 0.000 1.576 100 M HN 0.812 nan 8.290 nan 0.000 0.461 101 A N 4.304 127.441 122.820 0.529 0.000 2.296 101 A HA 0.647 4.954 4.320 -0.021 0.000 0.264 101 A C 0.193 177.993 177.584 0.360 0.000 1.097 101 A CA -0.258 52.077 52.037 0.497 0.000 0.811 101 A CB 0.309 19.492 19.000 0.304 0.000 1.072 101 A HN 0.998 nan 8.150 nan 0.000 0.495 102 N N -2.812 116.079 118.700 0.318 0.000 3.339 102 N HA 0.533 5.261 4.740 -0.021 0.000 0.275 102 N C -0.847 174.734 175.510 0.119 0.000 1.514 102 N CA -0.033 53.107 53.050 0.150 0.000 0.879 102 N CB 0.952 39.476 38.487 0.062 0.000 1.557 102 N HN 0.861 nan 8.380 nan 0.000 0.524 103 A N -0.866 121.985 122.820 0.053 0.000 2.705 103 A HA 0.812 5.119 4.320 -0.021 0.000 0.294 103 A C 0.744 178.342 177.584 0.022 0.000 1.039 103 A CA 0.290 52.353 52.037 0.043 0.000 1.005 103 A CB -1.255 17.761 19.000 0.026 0.000 1.192 103 A HN 1.800 nan 8.150 nan 0.000 0.513 104 G N -0.085 108.720 108.800 0.009 0.000 2.422 104 G HA2 0.081 4.029 3.960 -0.021 0.000 0.607 104 G HA3 0.081 4.029 3.960 -0.021 0.000 0.607 104 G C -3.348 171.541 174.900 -0.018 0.000 1.270 104 G CA -0.778 44.318 45.100 -0.008 0.000 0.992 104 G HN 0.153 nan 8.290 nan 0.000 0.499 105 P HA 0.207 nan 4.420 nan 0.000 0.265 105 P C 0.096 177.394 177.300 -0.003 0.000 1.193 105 P CA 0.492 63.601 63.100 0.015 0.000 0.765 105 P CB 0.149 31.864 31.700 0.026 0.000 0.823 106 N N 0.609 119.298 118.700 -0.017 0.000 2.714 106 N HA -0.145 4.583 4.740 -0.021 0.000 0.253 106 N C -0.128 175.346 175.510 -0.061 0.000 1.024 106 N CA 1.547 54.567 53.050 -0.051 0.000 0.726 106 N CB -1.878 36.597 38.487 -0.019 0.000 0.908 106 N HN 0.596 nan 8.380 nan 0.000 0.542 107 T N -4.144 110.359 114.554 -0.085 0.000 3.516 107 T HA 0.127 4.465 4.350 -0.021 0.000 0.300 107 T C 0.189 174.818 174.700 -0.118 0.000 0.995 107 T CA -0.637 61.421 62.100 -0.070 0.000 0.982 107 T CB 0.331 69.181 68.868 -0.029 0.000 1.199 107 T HN 0.082 nan 8.240 nan 0.000 0.481 108 N N 1.463 119.994 118.700 -0.281 0.000 2.412 108 N HA 0.293 5.021 4.740 -0.021 0.000 0.254 108 N C 0.773 176.143 175.510 -0.232 0.000 1.232 108 N CA 0.934 53.731 53.050 -0.421 0.000 0.880 108 N CB 1.359 39.186 38.487 -1.101 0.000 1.076 108 N HN 0.622 nan 8.380 nan 0.000 0.458 109 G N 0.328 109.123 108.800 -0.008 0.000 2.844 109 G HA2 0.072 4.019 3.960 -0.021 0.000 0.204 109 G HA3 0.072 4.019 3.960 -0.021 0.000 0.204 109 G C 0.639 175.690 174.900 0.252 0.000 1.815 109 G CA 0.140 45.319 45.100 0.132 0.000 0.739 109 G HN 0.533 nan 8.290 nan 0.000 0.807 110 S N -0.810 114.991 115.700 0.169 0.000 2.554 110 S HA 0.261 4.719 4.470 -0.021 0.000 0.227 110 S C 0.749 175.628 174.600 0.464 0.000 1.050 110 S CA -0.108 58.304 58.200 0.353 0.000 0.927 110 S CB 0.107 63.491 63.200 0.306 0.000 0.859 110 S HN 0.397 nan 8.310 nan 0.000 0.494 111 Q N 1.357 121.292 119.800 0.225 0.000 2.330 111 Q HA 0.440 4.768 4.340 -0.021 0.000 0.279 111 Q C -0.659 175.522 176.000 0.301 0.000 1.024 111 Q CA 0.186 56.078 55.803 0.150 0.000 0.900 111 Q CB 0.381 29.155 28.738 0.060 0.000 1.221 111 Q HN 0.676 nan 8.270 nan 0.000 0.396 112 F N 0.119 120.194 119.950 0.209 0.000 2.726 112 F HA 0.807 5.321 4.527 -0.022 0.000 0.324 112 F C -1.275 174.657 175.800 0.221 0.000 1.140 112 F CA -1.670 56.464 58.000 0.223 0.000 0.964 112 F CB 1.164 40.328 39.000 0.274 0.000 1.399 112 F HN 0.409 nan 8.300 nan 0.000 0.491 113 F N -0.303 119.826 119.950 0.299 0.000 2.619 113 F HA 0.799 5.313 4.527 -0.021 0.000 0.308 113 F C -1.975 173.944 175.800 0.198 0.000 1.097 113 F CA -1.670 56.408 58.000 0.130 0.000 0.953 113 F CB 1.313 40.262 39.000 -0.084 0.000 1.287 113 F HN 0.466 nan 8.300 nan 0.000 0.446 114 I N 2.903 123.695 120.570 0.370 0.000 2.321 114 I HA 0.354 4.512 4.170 -0.021 0.000 0.291 114 I C -0.495 175.757 176.117 0.226 0.000 0.998 114 I CA -0.649 60.795 61.300 0.239 0.000 1.227 114 I CB 1.279 39.491 38.000 0.353 0.000 1.368 114 I HN 0.706 nan 8.210 nan 0.000 0.466 115 C N 3.737 123.143 119.300 0.177 0.000 2.593 115 C HA 0.204 4.652 4.460 -0.021 0.000 0.409 115 C C 1.775 176.843 174.990 0.131 0.000 1.304 115 C CA -0.302 58.823 59.018 0.178 0.000 2.007 115 C CB 0.315 28.169 27.740 0.189 0.000 2.614 115 C HN 0.877 nan 8.230 nan 0.000 0.585 116 T N -0.889 113.739 114.554 0.124 0.000 3.145 116 T HA 0.518 4.855 4.350 -0.021 0.000 0.255 116 T C 0.092 174.875 174.700 0.138 0.000 1.039 116 T CA 0.332 62.504 62.100 0.120 0.000 0.928 116 T CB 0.023 68.957 68.868 0.109 0.000 1.029 116 T HN 1.001 nan 8.240 nan 0.000 0.554 117 A N 0.722 123.640 122.820 0.163 0.000 2.610 117 A HA 0.660 4.968 4.320 -0.021 0.000 0.291 117 A C -0.896 176.771 177.584 0.139 0.000 1.086 117 A CA -1.178 50.956 52.037 0.162 0.000 0.677 117 A CB 1.047 20.174 19.000 0.212 0.000 1.278 117 A HN 0.263 nan 8.150 nan 0.000 0.414 118 K N 0.883 121.354 120.400 0.120 0.000 2.436 118 K HA 0.240 4.547 4.320 -0.021 0.000 0.282 118 K C 0.186 176.794 176.600 0.014 0.000 1.044 118 K CA 1.098 57.436 56.287 0.086 0.000 1.028 118 K CB 0.134 32.692 32.500 0.097 0.000 0.919 118 K HN 0.748 nan 8.250 nan 0.000 0.474 119 T N 0.776 115.226 114.554 -0.172 0.000 3.350 119 T HA 0.103 4.441 4.350 -0.021 0.000 0.246 119 T C 0.792 174.959 174.700 -0.890 0.000 1.284 119 T CA -0.663 60.917 62.100 -0.866 0.000 1.329 119 T CB 0.520 68.926 68.868 -0.771 0.000 1.033 119 T HN 0.783 nan 8.240 nan 0.000 0.632 120 E N 0.849 120.862 120.200 -0.311 0.000 2.331 120 E HA -0.165 4.172 4.350 -0.021 0.000 0.199 120 E C 1.174 177.753 176.600 -0.035 0.000 1.008 120 E CA 1.346 57.705 56.400 -0.069 0.000 0.843 120 E CB -0.163 29.593 29.700 0.094 0.000 0.761 120 E HN 0.985 nan 8.360 nan 0.000 0.507 121 W N -0.395 120.888 121.300 -0.028 0.000 2.937 121 W HA 0.159 4.807 4.660 -0.021 0.000 0.245 121 W C 1.061 177.556 176.519 -0.040 0.000 1.306 121 W CA -0.095 57.228 57.345 -0.036 0.000 1.470 121 W CB -0.218 29.207 29.460 -0.059 0.000 1.132 121 W HN -0.077 nan 8.180 nan 0.000 0.675 122 L N 1.028 121.921 121.223 -0.550 0.000 2.529 122 L HA 0.091 4.418 4.340 -0.021 0.000 0.223 122 L C 0.263 177.110 176.870 -0.039 0.000 1.113 122 L CA -0.035 54.593 54.840 -0.354 0.000 0.861 122 L CB -0.792 40.787 42.059 -0.800 0.000 1.012 122 L HN -0.233 nan 8.230 nan 0.000 0.461 123 D N 1.927 122.341 120.400 0.024 0.000 2.586 123 D HA 0.326 4.954 4.640 -0.021 0.000 0.234 123 D C 0.861 177.152 176.300 -0.015 0.000 1.132 123 D CA 1.474 55.573 54.000 0.165 0.000 0.860 123 D CB 0.494 41.364 40.800 0.116 0.000 1.159 123 D HN 0.330 nan 8.370 nan 0.000 0.490 127 V N 3.749 123.908 119.914 0.409 0.000 2.470 127 V HA 0.072 4.179 4.120 -0.021 0.000 0.276 127 V C 0.685 176.920 176.094 0.236 0.000 1.040 127 V CA -0.345 62.084 62.300 0.215 0.000 1.008 127 V CB 1.042 32.855 31.823 -0.017 0.000 0.990 127 V HN 0.363 nan 8.190 nan 0.000 0.477 128 V N 6.930 126.906 119.914 0.103 0.000 2.439 128 V HA 0.372 4.479 4.120 -0.021 0.000 0.282 128 V C 0.342 176.522 176.094 0.144 0.000 1.039 128 V CA 0.002 62.275 62.300 -0.045 0.000 0.913 128 V CB 1.014 32.678 31.823 -0.265 0.000 0.983 128 V HN 0.942 nan 8.190 nan 0.000 0.460 129 F N 1.782 121.706 119.950 -0.044 0.000 2.974 129 F HA 0.800 5.314 4.527 -0.021 0.000 0.357 129 F C 0.357 176.182 175.800 0.041 0.000 1.114 129 F CA -0.057 57.968 58.000 0.042 0.000 1.099 129 F CB 0.186 39.155 39.000 -0.053 0.000 1.205 129 F HN 0.584 nan 8.300 nan 0.000 0.535 130 G N 0.732 109.265 108.800 -0.446 0.000 2.523 130 G HA2 0.490 4.437 3.960 -0.021 0.000 0.291 130 G HA3 0.490 4.437 3.960 -0.021 0.000 0.291 130 G C -2.355 172.251 174.900 -0.490 0.000 1.450 130 G CA -1.088 43.535 45.100 -0.794 0.000 0.790 130 G HN 0.252 nan 8.290 nan 0.000 0.496 131 K N 0.158 120.271 120.400 -0.478 0.000 2.501 131 K HA 0.596 4.904 4.320 -0.021 0.000 0.252 131 K C -0.326 176.239 176.600 -0.057 0.000 0.934 131 K CA -0.628 55.581 56.287 -0.131 0.000 0.797 131 K CB 2.470 35.012 32.500 0.069 0.000 1.270 131 K HN 0.444 nan 8.250 nan 0.000 0.431 132 V N 5.171 125.122 119.914 0.063 0.000 2.681 132 V HA -0.106 4.001 4.120 -0.021 0.000 0.306 132 V C 1.222 177.272 176.094 -0.073 0.000 1.077 132 V CA 0.965 63.264 62.300 -0.003 0.000 1.224 132 V CB 0.883 32.700 31.823 -0.010 0.000 0.879 132 V HN 0.854 nan 8.190 nan 0.000 0.494 133 K N 3.481 123.798 120.400 -0.138 0.000 2.157 133 K HA 0.201 4.508 4.320 -0.021 0.000 0.207 133 K C 0.494 177.039 176.600 -0.093 0.000 1.030 133 K CA 0.339 56.567 56.287 -0.097 0.000 0.965 133 K CB 0.356 32.797 32.500 -0.099 0.000 0.877 133 K HN 0.801 nan 8.250 nan 0.000 0.460 134 E N -1.748 118.375 120.200 -0.129 0.000 2.263 134 E HA 0.382 4.719 4.350 -0.021 0.000 0.264 134 E C -0.549 175.971 176.600 -0.135 0.000 0.923 134 E CA -0.054 56.285 56.400 -0.102 0.000 0.802 134 E CB 1.921 31.572 29.700 -0.082 0.000 1.228 134 E HN 0.457 nan 8.360 nan 0.000 0.417 135 G N 1.251 109.998 108.800 -0.088 0.000 2.141 135 G HA2 -0.305 3.642 3.960 -0.021 0.000 0.242 135 G HA3 -0.305 3.642 3.960 -0.021 0.000 0.242 135 G C 0.749 175.611 174.900 -0.064 0.000 0.982 135 G CA 0.500 45.552 45.100 -0.080 0.000 0.662 135 G HN 0.480 nan 8.290 nan 0.000 0.527 136 M N 2.151 121.720 119.600 -0.052 0.000 2.106 136 M HA -0.101 4.366 4.480 -0.021 0.000 0.259 136 M C 2.567 178.866 176.300 -0.001 0.000 1.068 136 M CA 2.664 57.952 55.300 -0.020 0.000 1.100 136 M CB -0.671 31.925 32.600 -0.007 0.000 1.351 136 M HN 0.589 nan 8.290 nan 0.000 0.404 137 N N 0.684 119.383 118.700 -0.002 0.000 2.069 137 N HA -0.242 4.486 4.740 -0.021 0.000 0.196 137 N C 1.597 177.115 175.510 0.014 0.000 1.024 137 N CA 2.276 55.331 53.050 0.007 0.000 0.869 137 N CB -1.142 37.347 38.487 0.004 0.000 1.035 137 N HN 0.365 nan 8.380 nan 0.000 0.434 138 I N 1.339 121.912 120.570 0.006 0.000 2.208 138 I HA -0.145 4.012 4.170 -0.021 0.000 0.245 138 I C 2.626 178.751 176.117 0.014 0.000 1.097 138 I CA 0.523 61.831 61.300 0.013 0.000 1.363 138 I CB -1.339 36.665 38.000 0.006 0.000 1.051 138 I HN -0.027 nan 8.210 nan 0.000 0.413 139 V N 1.154 121.073 119.914 0.009 0.000 2.255 139 V HA -0.280 3.828 4.120 -0.021 0.000 0.247 139 V C 2.478 178.588 176.094 0.026 0.000 1.051 139 V CA 1.890 64.198 62.300 0.013 0.000 1.018 139 V CB -0.786 31.064 31.823 0.043 0.000 0.641 139 V HN 0.424 nan 8.190 nan 0.000 0.445 140 E N 0.283 120.504 120.200 0.035 0.000 2.160 140 E HA -0.230 4.107 4.350 -0.021 0.000 0.195 140 E C 2.256 178.889 176.600 0.054 0.000 0.991 140 E CA 1.325 57.750 56.400 0.042 0.000 0.810 140 E CB -0.371 29.350 29.700 0.035 0.000 0.742 140 E HN 0.634 nan 8.360 nan 0.000 0.466 141 A N 0.922 123.783 122.820 0.068 0.000 1.898 141 A HA -0.184 4.123 4.320 -0.021 0.000 0.216 141 A C 2.141 179.859 177.584 0.224 0.000 1.181 141 A CA 1.353 53.465 52.037 0.125 0.000 0.620 141 A CB -0.413 18.659 19.000 0.120 0.000 0.819 141 A HN 0.132 nan 8.150 nan 0.000 0.442 142 M N -0.812 118.868 119.600 0.134 0.000 2.117 142 M HA -0.172 4.296 4.480 -0.021 0.000 0.262 142 M C 2.018 178.424 176.300 0.175 0.000 1.065 142 M CA 1.604 56.982 55.300 0.131 0.000 1.114 142 M CB -0.524 32.024 32.600 -0.087 0.000 1.361 142 M HN 0.449 nan 8.290 nan 0.000 0.408 143 E N 0.493 120.749 120.200 0.093 0.000 2.068 143 E HA -0.265 4.072 4.350 -0.021 0.000 0.207 143 E C 2.050 178.693 176.600 0.072 0.000 1.032 143 E CA 1.597 58.041 56.400 0.074 0.000 0.839 143 E CB -0.255 29.477 29.700 0.054 0.000 0.758 143 E HN 0.481 nan 8.360 nan 0.000 0.457 144 R N -0.388 120.126 120.500 0.024 0.000 2.261 144 R HA -0.147 4.180 4.340 -0.021 0.000 0.236 144 R C 1.734 177.882 176.300 -0.253 0.000 1.141 144 R CA 0.878 56.896 56.100 -0.137 0.000 1.001 144 R CB -0.266 29.885 30.300 -0.249 0.000 0.866 144 R HN 0.209 nan 8.270 nan 0.000 0.468 145 F N -0.175 119.777 119.950 0.004 0.000 2.731 145 F HA 0.194 4.708 4.527 -0.021 0.000 0.304 145 F C 1.515 177.325 175.800 0.017 0.000 1.133 145 F CA -0.212 57.794 58.000 0.009 0.000 1.380 145 F CB 0.348 39.352 39.000 0.007 0.000 1.079 145 F HN -0.054 nan 8.300 nan 0.000 0.550 146 G N -0.549 108.327 108.800 0.127 0.000 2.597 146 G HA2 0.583 4.530 3.960 -0.021 0.000 0.317 146 G HA3 0.583 4.530 3.960 -0.021 0.000 0.317 146 G C -0.834 174.101 174.900 0.058 0.000 1.230 146 G CA -0.465 44.693 45.100 0.096 0.000 0.996 146 G HN 0.123 nan 8.290 nan 0.000 0.490 147 S N -1.240 114.495 115.700 0.058 0.000 2.740 147 S HA 0.482 4.939 4.470 -0.021 0.000 0.300 147 S C 1.054 175.683 174.600 0.049 0.000 1.147 147 S CA -0.892 57.334 58.200 0.043 0.000 0.871 147 S CB 2.086 65.311 63.200 0.040 0.000 1.173 147 S HN 0.488 nan 8.310 nan 0.000 0.510 148 R N 1.406 121.927 120.500 0.035 0.000 2.096 148 R HA -0.150 4.178 4.340 -0.021 0.000 0.240 148 R C 1.237 177.561 176.300 0.041 0.000 1.139 148 R CA 2.157 58.277 56.100 0.032 0.000 0.952 148 R CB -0.781 29.526 30.300 0.013 0.000 0.854 148 R HN 0.886 nan 8.270 nan 0.000 0.436 149 N N -1.017 117.705 118.700 0.037 0.000 2.270 149 N HA 0.038 4.765 4.740 -0.021 0.000 0.198 149 N C 0.951 176.491 175.510 0.049 0.000 1.117 149 N CA 0.933 54.006 53.050 0.039 0.000 0.845 149 N CB 0.895 39.399 38.487 0.029 0.000 0.980 149 N HN 0.326 nan 8.380 nan 0.000 0.486 150 G N 0.240 109.073 108.800 0.055 0.000 2.308 150 G HA2 -0.313 3.635 3.960 -0.021 0.000 0.221 150 G HA3 -0.313 3.635 3.960 -0.021 0.000 0.221 150 G C -0.026 174.905 174.900 0.052 0.000 1.032 150 G CA 0.118 45.249 45.100 0.051 0.000 0.623 150 G HN 0.655 nan 8.290 nan 0.000 0.506 151 K N 2.618 123.053 120.400 0.058 0.000 2.489 151 K HA 0.307 4.615 4.320 -0.021 0.000 0.278 151 K C 0.360 177.008 176.600 0.079 0.000 1.000 151 K CA 1.100 57.428 56.287 0.069 0.000 1.012 151 K CB 0.049 32.587 32.500 0.062 0.000 0.903 151 K HN 0.589 nan 8.250 nan 0.000 0.485 152 T N 0.631 115.241 114.554 0.095 0.000 2.875 152 T HA 0.158 4.495 4.350 -0.021 0.000 0.284 152 T C 1.226 175.999 174.700 0.121 0.000 0.995 152 T CA -0.447 61.725 62.100 0.120 0.000 1.060 152 T CB 1.375 70.318 68.868 0.125 0.000 0.967 152 T HN 0.553 nan 8.240 nan 0.000 0.476 153 S N 0.981 116.778 115.700 0.161 0.000 2.470 153 S HA 0.142 4.599 4.470 -0.021 0.000 0.225 153 S C 0.541 175.239 174.600 0.163 0.000 1.006 153 S CA -0.007 58.285 58.200 0.152 0.000 0.934 153 S CB -0.191 63.101 63.200 0.153 0.000 0.778 153 S HN 0.622 nan 8.310 nan 0.000 0.517 154 K N 1.203 121.707 120.400 0.173 0.000 2.477 154 K HA 0.376 4.683 4.320 -0.021 0.000 0.255 154 K C -1.215 175.378 176.600 -0.011 0.000 0.952 154 K CA -0.646 55.672 56.287 0.053 0.000 0.826 154 K CB 1.749 34.236 32.500 -0.023 0.000 1.331 154 K HN 0.042 nan 8.250 nan 0.000 0.437 155 K N 2.879 123.266 120.400 -0.022 0.000 2.307 155 K HA 0.103 4.411 4.320 -0.021 0.000 0.285 155 K C -0.211 176.366 176.600 -0.037 0.000 1.073 155 K CA -0.222 56.061 56.287 -0.007 0.000 0.996 155 K CB 0.113 32.610 32.500 -0.005 0.000 0.994 155 K HN 0.349 nan 8.250 nan 0.000 0.452 156 I N 3.912 124.481 120.570 -0.002 0.000 2.395 156 I HA 0.173 4.331 4.170 -0.021 0.000 0.289 156 I C 0.286 176.471 176.117 0.114 0.000 1.023 156 I CA -0.156 61.137 61.300 -0.011 0.000 1.350 156 I CB 1.190 39.173 38.000 -0.028 0.000 1.409 156 I HN 0.552 nan 8.210 nan 0.000 0.507 157 T N 6.759 121.364 114.554 0.083 0.000 2.912 157 T HA 0.565 4.902 4.350 -0.021 0.000 0.299 157 T C 0.081 174.842 174.700 0.103 0.000 1.052 157 T CA -0.421 61.741 62.100 0.104 0.000 0.996 157 T CB 2.015 70.909 68.868 0.043 0.000 1.070 157 T HN 0.267 nan 8.240 nan 0.000 0.465 158 I N 2.783 123.394 120.570 0.069 0.000 2.276 158 I HA 0.308 4.466 4.170 -0.021 0.000 0.290 158 I C 1.556 177.685 176.117 0.021 0.000 1.109 158 I CA -0.581 60.713 61.300 -0.010 0.000 1.229 158 I CB 0.601 38.432 38.000 -0.281 0.000 1.452 158 I HN 0.812 nan 8.210 nan 0.000 0.497 159 A N 3.979 126.836 122.820 0.061 0.000 1.902 159 A HA -0.134 4.173 4.320 -0.021 0.000 0.217 159 A C 0.794 178.427 177.584 0.081 0.000 1.181 159 A CA 1.539 53.614 52.037 0.063 0.000 0.623 159 A CB -0.136 18.903 19.000 0.066 0.000 0.818 159 A HN 0.654 nan 8.150 nan 0.000 0.443 160 D N -3.265 117.215 120.400 0.133 0.000 2.596 160 D HA 0.563 5.191 4.640 -0.021 0.000 0.234 160 D C -1.197 175.213 176.300 0.184 0.000 1.181 160 D CA 0.178 54.288 54.000 0.183 0.000 0.856 160 D CB 2.110 43.077 40.800 0.279 0.000 1.498 160 D HN 0.608 nan 8.370 nan 0.000 0.446 161 C N 0.579 119.881 119.300 0.003 0.000 3.283 161 C HA 1.050 5.497 4.460 -0.021 0.000 0.359 161 C C 0.056 174.617 174.990 -0.715 0.000 1.160 161 C CA -0.099 58.632 59.018 -0.477 0.000 1.232 161 C CB 1.020 28.762 27.740 0.003 0.000 1.571 161 C HN 0.785 nan 8.230 nan 0.000 0.522 162 G N 0.840 108.799 108.800 -1.402 0.000 2.510 162 G HA2 0.598 4.545 3.960 -0.021 0.000 0.277 162 G HA3 0.598 4.545 3.960 -0.021 0.000 0.277 162 G C -2.240 172.501 174.900 -0.265 0.000 1.223 162 G CA -0.183 44.600 45.100 -0.527 0.000 0.887 162 G HN 1.097 nan 8.290 nan 0.000 0.485 163 Q N -0.008 119.862 119.800 0.116 0.000 2.304 163 Q HA 0.540 4.867 4.340 -0.021 0.000 0.270 163 Q C 0.258 176.391 176.000 0.222 0.000 1.035 163 Q CA -0.656 55.235 55.803 0.146 0.000 0.781 163 Q CB 1.989 30.760 28.738 0.055 0.000 1.261 163 Q HN 0.444 nan 8.270 nan 0.000 0.444 164 L N 2.063 123.413 121.223 0.212 0.000 2.162 164 L HA 0.183 4.510 4.340 -0.021 0.000 0.205 164 L C 0.928 177.840 176.870 0.070 0.000 1.086 164 L CA 0.797 55.716 54.840 0.132 0.000 0.778 164 L CB -0.100 42.019 42.059 0.100 0.000 0.928 164 L HN 0.716 nan 8.230 nan 0.000 0.446 165 E N 0.000 120.237 120.200 0.062 0.000 2.725 165 E HA 0.000 4.337 4.350 -0.021 0.000 0.291 165 E CA 0.000 56.423 56.400 0.038 0.000 0.976 165 E CB 0.000 29.715 29.700 0.025 0.000 0.812 165 E HN 0.000 nan 8.360 nan 0.000 0.440