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 3llf_1_A DATA FIRST_RESID 7 DATA SEQUENCE DVMDVMNRLI LAMDLMNRDD ALRVTGEVRE YIDTVKIGYP LVLSEGMDII DATA SEQUENCE AEFRKRFGCR IIADFKVADI PETNEKICRA TFKAGADAII VHGFPGADSV DATA SEQUENCE RACLNVAEEM GREVFLLTEM PHPGAEMFIQ GAADEIARMG VDLGVKNYVG DATA SEQUENCE PSTRPERLSR LREIIGQDSF LISPGVGAQG GDPGETLRFA DAIIVGRSIY DATA SEQUENCE LADNPAAAAA GIIESIK 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.259 176.300 -0.068 0.000 2.045 7 D CA 0.000 53.979 54.000 -0.035 0.000 0.868 7 D CB 0.000 40.785 40.800 -0.025 0.000 0.688 8 V N -1.537 118.324 119.914 -0.089 0.000 3.046 8 V HA 0.724 4.858 4.120 0.024 0.000 0.316 8 V C 0.798 176.712 176.094 -0.300 0.000 1.104 8 V CA -1.113 61.065 62.300 -0.204 0.000 1.006 8 V CB 1.368 33.099 31.823 -0.155 0.000 1.058 8 V HN 0.740 nan 8.190 nan 0.000 0.440 9 M N 0.849 120.143 119.600 -0.510 0.000 2.250 9 M HA 0.404 4.898 4.480 0.024 0.000 0.325 9 M C -0.726 175.354 176.300 -0.366 0.000 1.084 9 M CA 0.675 55.724 55.300 -0.417 0.000 1.161 9 M CB -0.048 32.309 32.600 -0.405 0.000 1.481 9 M HN 0.643 nan 8.290 nan 0.000 0.449 10 D N 2.953 123.271 120.400 -0.136 0.000 2.303 10 D HA 0.413 5.068 4.640 0.024 0.000 0.236 10 D C -0.987 175.342 176.300 0.047 0.000 1.068 10 D CA -0.305 53.690 54.000 -0.009 0.000 0.830 10 D CB 2.160 42.964 40.800 0.007 0.000 1.109 10 D HN 0.442 nan 8.370 nan 0.000 0.496 11 V N 3.735 123.736 119.914 0.144 0.000 2.350 11 V HA 0.185 4.319 4.120 0.024 0.000 0.276 11 V C 0.690 176.855 176.094 0.118 0.000 1.028 11 V CA -0.662 61.731 62.300 0.156 0.000 0.860 11 V CB 1.499 33.476 31.823 0.257 0.000 0.990 11 V HN 0.521 nan 8.190 nan 0.000 0.453 12 M N 5.652 125.304 119.600 0.087 0.000 2.284 12 M HA 0.070 4.564 4.480 0.024 0.000 0.351 12 M C 0.981 177.329 176.300 0.082 0.000 1.443 12 M CA 0.697 56.041 55.300 0.074 0.000 1.031 12 M CB -0.233 32.404 32.600 0.061 0.000 1.893 12 M HN 0.831 nan 8.290 nan 0.000 0.456 13 N N 3.316 122.062 118.700 0.076 0.000 2.778 13 N HA -0.237 4.517 4.740 0.024 0.000 0.249 13 N C -0.502 175.048 175.510 0.067 0.000 1.069 13 N CA 1.457 54.551 53.050 0.073 0.000 0.831 13 N CB -1.042 37.501 38.487 0.092 0.000 1.142 13 N HN 0.877 nan 8.380 nan 0.000 0.573 14 R N -2.475 118.073 120.500 0.080 0.000 3.741 14 R HA -0.220 4.135 4.340 0.024 0.000 0.292 14 R C -0.257 176.078 176.300 0.058 0.000 1.176 14 R CA 1.037 57.184 56.100 0.078 0.000 0.794 14 R CB -1.747 28.584 30.300 0.052 0.000 1.213 14 R HN 0.313 nan 8.270 nan 0.000 0.494 15 L N 0.826 122.087 121.223 0.063 0.000 2.376 15 L HA 0.548 4.902 4.340 0.024 0.000 0.275 15 L C -0.501 176.399 176.870 0.050 0.000 0.987 15 L CA -0.696 54.171 54.840 0.045 0.000 0.828 15 L CB 1.597 43.680 42.059 0.039 0.000 1.249 15 L HN 0.102 nan 8.230 nan 0.000 0.409 16 I N 5.464 126.054 120.570 0.034 0.000 2.378 16 I HA 0.309 4.494 4.170 0.024 0.000 0.291 16 I C -0.706 175.420 176.117 0.014 0.000 0.992 16 I CA -0.877 60.438 61.300 0.024 0.000 1.154 16 I CB 1.829 39.832 38.000 0.004 0.000 1.315 16 I HN 0.487 nan 8.210 nan 0.000 0.448 17 L N 7.090 128.325 121.223 0.020 0.000 2.313 17 L HA 0.516 4.871 4.340 0.024 0.000 0.282 17 L C 0.278 177.163 176.870 0.026 0.000 1.092 17 L CA 0.137 54.996 54.840 0.032 0.000 0.831 17 L CB 0.947 43.028 42.059 0.038 0.000 1.159 17 L HN 0.690 nan 8.230 nan 0.000 0.442 18 A N 6.265 129.121 122.820 0.059 0.000 2.391 18 A HA 0.468 4.802 4.320 0.024 0.000 0.316 18 A C -0.089 177.563 177.584 0.113 0.000 1.381 18 A CA -0.505 51.567 52.037 0.059 0.000 0.998 18 A CB -0.254 18.794 19.000 0.080 0.000 1.147 18 A HN 0.749 nan 8.150 nan 0.000 0.545 19 M N 3.162 122.753 119.600 -0.015 0.000 2.664 19 M HA 0.264 4.758 4.480 0.024 0.000 0.332 19 M C -0.699 175.463 176.300 -0.229 0.000 1.354 19 M CA -0.701 54.533 55.300 -0.110 0.000 1.399 19 M CB -0.257 32.295 32.600 -0.080 0.000 1.224 19 M HN 0.509 nan 8.290 nan 0.000 0.479 20 D N 3.843 124.004 120.400 -0.399 0.000 2.424 20 D HA 0.170 4.824 4.640 0.024 0.000 0.220 20 D C 0.088 176.130 176.300 -0.430 0.000 1.150 20 D CA 0.147 53.960 54.000 -0.311 0.000 0.831 20 D CB 0.208 40.966 40.800 -0.070 0.000 0.981 20 D HN 0.489 nan 8.370 nan 0.000 0.500 21 L N 0.333 121.212 121.223 -0.574 0.000 2.467 21 L HA 0.181 4.535 4.340 0.024 0.000 0.270 21 L C 1.671 178.451 176.870 -0.150 0.000 1.205 21 L CA 0.083 54.712 54.840 -0.352 0.000 0.828 21 L CB 0.754 42.650 42.059 -0.270 0.000 1.101 21 L HN -0.195 nan 8.230 nan 0.000 0.479 22 M N 1.331 120.886 119.600 -0.074 0.000 2.333 22 M HA 0.115 4.609 4.480 0.024 0.000 0.257 22 M C -0.414 175.886 176.300 -0.001 0.000 1.078 22 M CA -0.056 55.226 55.300 -0.029 0.000 1.005 22 M CB -0.083 32.507 32.600 -0.017 0.000 1.444 22 M HN 0.660 nan 8.290 nan 0.000 0.496 23 N N -0.698 118.007 118.700 0.008 0.000 2.284 23 N HA 0.313 5.068 4.740 0.024 0.000 0.300 23 N C 0.217 175.759 175.510 0.054 0.000 1.047 23 N CA -0.888 52.179 53.050 0.028 0.000 0.821 23 N CB 1.259 39.760 38.487 0.024 0.000 1.337 23 N HN -0.065 nan 8.380 nan 0.000 0.482 24 R N 1.088 121.630 120.500 0.070 0.000 2.103 24 R HA -0.196 4.158 4.340 0.024 0.000 0.242 24 R C 0.283 176.638 176.300 0.092 0.000 1.142 24 R CA 2.023 58.188 56.100 0.108 0.000 0.960 24 R CB -0.286 30.071 30.300 0.095 0.000 0.858 24 R HN 0.708 nan 8.270 nan 0.000 0.439 25 D N 0.527 120.963 120.400 0.059 0.000 2.092 25 D HA -0.169 4.485 4.640 0.024 0.000 0.193 25 D C 1.499 177.831 176.300 0.053 0.000 0.994 25 D CA 1.436 55.464 54.000 0.047 0.000 0.828 25 D CB -0.425 40.395 40.800 0.033 0.000 0.963 25 D HN 0.305 nan 8.370 nan 0.000 0.450 26 D N 0.661 121.091 120.400 0.050 0.000 2.117 26 D HA -0.076 4.578 4.640 0.024 0.000 0.197 26 D C 2.065 178.402 176.300 0.062 0.000 0.987 26 D CA 1.210 55.239 54.000 0.048 0.000 0.829 26 D CB -0.362 40.459 40.800 0.034 0.000 0.961 26 D HN 0.135 nan 8.370 nan 0.000 0.460 27 A N 0.792 123.664 122.820 0.087 0.000 1.877 27 A HA -0.132 4.202 4.320 0.024 0.000 0.216 27 A C 2.403 180.101 177.584 0.190 0.000 1.186 27 A CA 1.026 53.160 52.037 0.162 0.000 0.620 27 A CB -0.841 18.314 19.000 0.258 0.000 0.822 27 A HN 0.202 nan 8.150 nan 0.000 0.443 28 L N -1.272 120.031 121.223 0.133 0.000 2.093 28 L HA -0.150 4.205 4.340 0.024 0.000 0.208 28 L C 2.798 179.732 176.870 0.107 0.000 1.085 28 L CA 1.632 56.509 54.840 0.062 0.000 0.755 28 L CB -0.468 41.600 42.059 0.015 0.000 0.904 28 L HN 0.480 nan 8.230 nan 0.000 0.435 29 R N 0.155 120.699 120.500 0.074 0.000 2.070 29 R HA -0.147 4.207 4.340 0.024 0.000 0.233 29 R C 2.236 178.567 176.300 0.051 0.000 1.137 29 R CA 1.772 57.910 56.100 0.063 0.000 0.945 29 R CB -0.268 30.062 30.300 0.051 0.000 0.845 29 R HN 0.106 nan 8.270 nan 0.000 0.430 30 V N 0.577 120.519 119.914 0.048 0.000 2.343 30 V HA -0.233 3.901 4.120 0.024 0.000 0.247 30 V C 2.251 178.343 176.094 -0.002 0.000 1.051 30 V CA 2.328 64.655 62.300 0.045 0.000 1.036 30 V CB -0.631 31.238 31.823 0.077 0.000 0.654 30 V HN 0.503 nan 8.190 nan 0.000 0.451 31 T N 0.404 114.917 114.554 -0.068 0.000 2.788 31 T HA -0.118 4.246 4.350 0.024 0.000 0.268 31 T C 1.908 176.373 174.700 -0.393 0.000 1.044 31 T CA 1.524 63.452 62.100 -0.287 0.000 1.139 31 T CB -0.604 67.946 68.868 -0.530 0.000 0.867 31 T HN 0.633 nan 8.240 nan 0.000 0.454 32 G N 1.183 109.884 108.800 -0.166 0.000 2.422 32 G HA2 -0.174 3.800 3.960 0.024 0.000 0.218 32 G HA3 -0.174 3.800 3.960 0.024 0.000 0.218 32 G C 1.417 176.336 174.900 0.031 0.000 1.146 32 G CA 0.519 45.657 45.100 0.063 0.000 0.769 32 G HN 0.511 nan 8.290 nan 0.000 0.547 33 E N -0.229 119.988 120.200 0.029 0.000 2.204 33 E HA -0.061 4.303 4.350 0.024 0.000 0.195 33 E C 2.271 178.929 176.600 0.097 0.000 0.990 33 E CA 1.198 57.633 56.400 0.059 0.000 0.821 33 E CB 0.036 29.773 29.700 0.060 0.000 0.750 33 E HN 0.515 nan 8.360 nan 0.000 0.477 34 V N -1.012 118.949 119.914 0.078 0.000 3.319 34 V HA 0.164 4.299 4.120 0.024 0.000 0.317 34 V C 1.720 177.884 176.094 0.117 0.000 1.411 34 V CA -0.098 62.322 62.300 0.200 0.000 1.112 34 V CB -0.053 31.860 31.823 0.149 0.000 1.031 34 V HN 0.122 nan 8.190 nan 0.000 0.448 35 R N 2.475 122.965 120.500 -0.016 0.000 2.159 35 R HA -0.185 4.169 4.340 0.024 0.000 0.237 35 R C 1.751 178.024 176.300 -0.044 0.000 1.131 35 R CA 1.994 58.063 56.100 -0.050 0.000 0.982 35 R CB -0.604 29.700 30.300 0.006 0.000 0.868 35 R HN 0.786 nan 8.270 nan 0.000 0.453 36 E N 0.151 120.265 120.200 -0.144 0.000 2.358 36 E HA -0.159 4.205 4.350 0.024 0.000 0.195 36 E C 0.689 177.084 176.600 -0.342 0.000 1.010 36 E CA 0.718 56.944 56.400 -0.290 0.000 0.856 36 E CB -0.209 29.212 29.700 -0.466 0.000 0.795 36 E HN 0.611 nan 8.360 nan 0.000 0.504 37 Y N 0.967 121.267 120.300 0.000 0.000 2.462 37 Y HA 0.249 4.814 4.550 0.026 0.000 0.261 37 Y C 0.753 176.657 175.900 0.006 0.000 1.146 37 Y CA -0.680 57.422 58.100 0.003 0.000 1.283 37 Y CB 0.443 38.903 38.460 -0.001 0.000 1.090 37 Y HN 0.133 nan 8.280 nan 0.000 0.526 38 I N -3.524 117.118 120.570 0.119 0.000 2.994 38 I HA 0.444 4.628 4.170 0.024 0.000 0.306 38 I C -0.419 175.732 176.117 0.056 0.000 1.195 38 I CA -1.005 60.345 61.300 0.083 0.000 1.001 38 I CB 2.137 40.180 38.000 0.072 0.000 1.244 38 I HN -0.101 nan 8.210 nan 0.000 0.437 39 D N 0.704 121.141 120.400 0.061 0.000 2.539 39 D HA 0.178 4.832 4.640 0.024 0.000 0.232 39 D C -0.559 175.783 176.300 0.069 0.000 1.256 39 D CA 0.027 54.066 54.000 0.064 0.000 0.810 39 D CB 0.521 41.355 40.800 0.057 0.000 1.090 39 D HN 0.571 nan 8.370 nan 0.000 0.519 40 T N 0.371 114.963 114.554 0.064 0.000 2.937 40 T HA 0.512 4.876 4.350 0.024 0.000 0.297 40 T C -0.839 173.883 174.700 0.037 0.000 0.991 40 T CA -0.507 61.626 62.100 0.055 0.000 0.990 40 T CB 2.388 71.293 68.868 0.063 0.000 0.991 40 T HN -0.112 nan 8.240 nan 0.000 0.440 41 V N 3.270 123.201 119.914 0.027 0.000 2.604 41 V HA 0.544 4.678 4.120 0.024 0.000 0.305 41 V C -0.102 175.947 176.094 -0.075 0.000 1.043 41 V CA -1.012 61.288 62.300 -0.001 0.000 0.888 41 V CB 2.127 33.988 31.823 0.063 0.000 0.995 41 V HN 0.736 nan 8.190 nan 0.000 0.429 42 K N 4.765 125.104 120.400 -0.101 0.000 2.240 42 K HA 0.659 4.993 4.320 0.024 0.000 0.271 42 K C -1.244 175.249 176.600 -0.178 0.000 1.018 42 K CA -0.427 55.767 56.287 -0.154 0.000 0.874 42 K CB 0.903 33.319 32.500 -0.140 0.000 1.098 42 K HN 0.631 nan 8.250 nan 0.000 0.458 43 I N 3.326 123.758 120.570 -0.230 0.000 2.433 43 I HA 0.387 4.571 4.170 0.024 0.000 0.292 43 I C 0.511 176.541 176.117 -0.146 0.000 1.001 43 I CA -0.709 60.451 61.300 -0.234 0.000 1.119 43 I CB 2.065 39.871 38.000 -0.323 0.000 1.289 43 I HN 0.788 nan 8.210 nan 0.000 0.438 44 G N 3.236 112.000 108.800 -0.061 0.000 3.075 44 G HA2 0.311 4.285 3.960 0.024 0.000 0.253 44 G HA3 0.311 4.285 3.960 0.024 0.000 0.253 44 G C 0.084 175.030 174.900 0.077 0.000 1.353 44 G CA -0.248 44.862 45.100 0.017 0.000 1.051 44 G HN 0.594 nan 8.290 nan 0.000 0.553 45 Y N 0.356 120.692 120.300 0.059 0.000 2.293 45 Y HA -0.058 4.508 4.550 0.026 0.000 0.291 45 Y C 0.040 175.900 175.900 -0.068 0.000 1.137 45 Y CA 0.958 58.998 58.100 -0.100 0.000 1.202 45 Y CB -0.500 37.855 38.460 -0.175 0.000 0.990 45 Y HN 0.319 nan 8.280 nan 0.000 0.537 46 P HA -0.236 nan 4.420 nan 0.000 0.215 46 P C 1.584 178.895 177.300 0.018 0.000 1.157 46 P CA 1.352 64.477 63.100 0.040 0.000 0.874 46 P CB 0.005 31.713 31.700 0.014 0.000 0.790 47 L N -1.017 120.208 121.223 0.004 0.000 2.068 47 L HA -0.055 4.299 4.340 0.024 0.000 0.204 47 L C 2.182 179.067 176.870 0.025 0.000 1.076 47 L CA 1.651 56.486 54.840 -0.008 0.000 0.753 47 L CB -1.143 40.880 42.059 -0.061 0.000 0.910 47 L HN -0.213 nan 8.230 nan 0.000 0.439 48 V N -0.060 119.888 119.914 0.057 0.000 2.343 48 V HA -0.293 3.841 4.120 0.024 0.000 0.247 48 V C 2.526 178.652 176.094 0.054 0.000 1.051 48 V CA 2.016 64.367 62.300 0.084 0.000 1.036 48 V CB -0.536 31.384 31.823 0.161 0.000 0.654 48 V HN 0.423 nan 8.190 nan 0.000 0.451 49 L N -0.575 120.672 121.223 0.040 0.000 2.217 49 L HA -0.075 4.280 4.340 0.024 0.000 0.211 49 L C 2.427 179.290 176.870 -0.012 0.000 1.107 49 L CA 1.138 55.967 54.840 -0.019 0.000 0.783 49 L CB -0.458 41.559 42.059 -0.071 0.000 0.919 49 L HN 0.302 nan 8.230 nan 0.000 0.442 50 S N -0.826 114.876 115.700 0.004 0.000 2.406 50 S HA -0.022 4.462 4.470 0.024 0.000 0.224 50 S C 1.601 176.210 174.600 0.015 0.000 1.030 50 S CA 0.730 58.933 58.200 0.005 0.000 0.958 50 S CB 0.154 63.358 63.200 0.006 0.000 0.811 50 S HN 0.375 nan 8.310 nan 0.000 0.489 51 E N 0.128 120.344 120.200 0.028 0.000 2.490 51 E HA 0.343 4.707 4.350 0.024 0.000 0.209 51 E C 0.793 177.419 176.600 0.043 0.000 0.971 51 E CA 0.295 56.719 56.400 0.040 0.000 0.988 51 E CB 0.967 30.703 29.700 0.060 0.000 1.029 51 E HN 0.405 nan 8.360 nan 0.000 0.496 52 G N 1.641 110.465 108.800 0.040 0.000 2.650 52 G HA2 -0.191 3.783 3.960 0.024 0.000 0.686 52 G HA3 -0.191 3.783 3.960 0.024 0.000 0.686 52 G C 0.550 175.489 174.900 0.065 0.000 1.205 52 G CA -0.218 44.909 45.100 0.044 0.000 0.781 52 G HN -0.093 nan 8.290 nan 0.000 0.648 53 M N 0.414 120.057 119.600 0.071 0.000 2.358 53 M HA -0.046 4.449 4.480 0.024 0.000 0.264 53 M C 1.834 178.188 176.300 0.089 0.000 1.064 53 M CA 1.621 56.980 55.300 0.098 0.000 1.093 53 M CB -0.878 31.782 32.600 0.102 0.000 1.401 53 M HN 0.622 nan 8.290 nan 0.000 0.440 54 D N 0.317 120.762 120.400 0.075 0.000 2.309 54 D HA -0.112 4.543 4.640 0.024 0.000 0.212 54 D C 1.765 178.125 176.300 0.100 0.000 0.968 54 D CA 0.614 54.659 54.000 0.076 0.000 0.882 54 D CB -0.267 40.569 40.800 0.060 0.000 0.918 54 D HN 0.294 nan 8.370 nan 0.000 0.503 55 I N 0.664 121.302 120.570 0.113 0.000 2.454 55 I HA -0.189 3.995 4.170 0.024 0.000 0.254 55 I C 1.938 178.174 176.117 0.199 0.000 1.156 55 I CA 0.750 62.154 61.300 0.173 0.000 1.433 55 I CB -0.026 38.059 38.000 0.142 0.000 1.082 55 I HN -0.052 nan 8.210 nan 0.000 0.432 56 I N 0.176 120.809 120.570 0.105 0.000 2.142 56 I HA -0.287 3.897 4.170 0.024 0.000 0.240 56 I C 2.563 178.767 176.117 0.145 0.000 1.078 56 I CA 1.392 62.739 61.300 0.079 0.000 1.343 56 I CB -0.689 37.335 38.000 0.040 0.000 1.046 56 I HN 0.244 nan 8.210 nan 0.000 0.405 57 A N 0.032 122.923 122.820 0.118 0.000 1.972 57 A HA -0.253 4.081 4.320 0.024 0.000 0.219 57 A C 2.283 179.933 177.584 0.111 0.000 1.169 57 A CA 1.791 53.888 52.037 0.101 0.000 0.635 57 A CB -0.613 18.430 19.000 0.071 0.000 0.810 57 A HN 0.501 nan 8.150 nan 0.000 0.446 58 E N -1.249 119.036 120.200 0.141 0.000 2.077 58 E HA -0.182 4.182 4.350 0.024 0.000 0.193 58 E C 1.598 178.254 176.600 0.094 0.000 0.989 58 E CA 1.184 57.642 56.400 0.097 0.000 0.800 58 E CB -0.212 29.557 29.700 0.116 0.000 0.746 58 E HN 0.579 nan 8.360 nan 0.000 0.452 59 F N 1.049 121.038 119.950 0.064 0.000 2.134 59 F HA -0.093 4.448 4.527 0.024 0.000 0.299 59 F C 2.502 178.395 175.800 0.156 0.000 1.097 59 F CA 1.332 59.450 58.000 0.196 0.000 1.264 59 F CB -0.198 38.948 39.000 0.244 0.000 1.001 59 F HN -0.053 nan 8.300 nan 0.000 0.479 60 R N -0.039 120.625 120.500 0.274 0.000 2.096 60 R HA -0.185 4.170 4.340 0.024 0.000 0.235 60 R C 2.206 178.547 176.300 0.069 0.000 1.127 60 R CA 1.610 57.809 56.100 0.164 0.000 0.968 60 R CB -0.390 29.980 30.300 0.117 0.000 0.861 60 R HN 0.243 nan 8.270 nan 0.000 0.440 61 K N 0.872 121.278 120.400 0.010 0.000 2.116 61 K HA -0.062 4.273 4.320 0.024 0.000 0.203 61 K C 2.026 178.532 176.600 -0.156 0.000 1.052 61 K CA 0.925 57.181 56.287 -0.053 0.000 0.952 61 K CB 0.193 32.663 32.500 -0.049 0.000 0.729 61 K HN 0.049 nan 8.250 nan 0.000 0.446 62 R N -0.949 119.355 120.500 -0.326 0.000 2.153 62 R HA -0.005 4.349 4.340 0.024 0.000 0.218 62 R C 1.207 177.058 176.300 -0.749 0.000 1.072 62 R CA 1.060 56.770 56.100 -0.649 0.000 0.990 62 R CB 0.116 29.781 30.300 -1.058 0.000 0.889 62 R HN 0.223 nan 8.270 nan 0.000 0.452 63 F N -1.398 118.519 119.950 -0.055 0.000 2.728 63 F HA 0.327 4.872 4.527 0.029 0.000 0.314 63 F C 1.254 177.056 175.800 0.002 0.000 1.094 63 F CA 0.002 57.982 58.000 -0.033 0.000 1.217 63 F CB 0.987 39.968 39.000 -0.032 0.000 1.056 63 F HN 0.048 nan 8.300 nan 0.000 0.577 64 G N 1.843 110.719 108.800 0.127 0.000 2.249 64 G HA2 -0.330 3.644 3.960 0.024 0.000 0.273 64 G HA3 -0.330 3.644 3.960 0.024 0.000 0.273 64 G C 0.208 175.180 174.900 0.120 0.000 1.036 64 G CA 0.206 45.362 45.100 0.093 0.000 0.824 64 G HN 0.567 nan 8.290 nan 0.000 0.504 65 C N -1.481 117.924 119.300 0.176 0.000 2.349 65 C HA 0.915 5.389 4.460 0.024 0.000 0.361 65 C C 0.883 175.946 174.990 0.122 0.000 1.189 65 C CA -1.650 57.461 59.018 0.154 0.000 2.155 65 C CB 1.498 29.358 27.740 0.200 0.000 2.336 65 C HN 0.793 nan 8.230 nan 0.000 0.540 66 R N 1.442 121.995 120.500 0.087 0.000 2.441 66 R HA 0.588 4.942 4.340 0.024 0.000 0.284 66 R C -0.938 175.395 176.300 0.054 0.000 1.070 66 R CA -0.360 55.776 56.100 0.061 0.000 1.047 66 R CB 0.412 30.739 30.300 0.045 0.000 1.016 66 R HN 0.782 nan 8.270 nan 0.000 0.477 67 I N 6.190 126.779 120.570 0.032 0.000 2.406 67 I HA 0.319 4.503 4.170 0.024 0.000 0.290 67 I C -0.094 175.983 176.117 -0.066 0.000 0.999 67 I CA -0.818 60.471 61.300 -0.019 0.000 1.124 67 I CB 1.733 39.721 38.000 -0.020 0.000 1.289 67 I HN 0.648 nan 8.210 nan 0.000 0.441 68 I N 5.188 125.677 120.570 -0.135 0.000 2.330 68 I HA 0.397 4.582 4.170 0.024 0.000 0.289 68 I C 0.509 176.440 176.117 -0.310 0.000 1.001 68 I CA -0.629 60.548 61.300 -0.205 0.000 1.193 68 I CB 1.794 39.613 38.000 -0.300 0.000 1.345 68 I HN 0.612 nan 8.210 nan 0.000 0.461 69 A N 4.618 127.181 122.820 -0.429 0.000 2.310 69 A HA 0.183 4.517 4.320 0.024 0.000 0.300 69 A C -0.059 177.087 177.584 -0.729 0.000 1.269 69 A CA -0.317 51.225 52.037 -0.825 0.000 0.909 69 A CB -0.024 18.147 19.000 -1.382 0.000 1.144 69 A HN 0.676 nan 8.150 nan 0.000 0.540 70 D N 3.084 123.207 120.400 -0.461 0.000 2.558 70 D HA 0.193 4.848 4.640 0.024 0.000 0.221 70 D C 0.054 176.308 176.300 -0.077 0.000 1.143 70 D CA -0.032 53.825 54.000 -0.238 0.000 1.010 70 D CB -0.605 40.101 40.800 -0.157 0.000 1.068 70 D HN 0.558 nan 8.370 nan 0.000 0.511 71 F N 1.138 120.853 119.950 -0.393 0.000 2.695 71 F HA 0.131 4.671 4.527 0.023 0.000 0.303 71 F C 1.181 176.917 175.800 -0.106 0.000 1.091 71 F CA -0.739 56.939 58.000 -0.537 0.000 1.300 71 F CB 0.260 38.952 39.000 -0.513 0.000 1.071 71 F HN -0.004 nan 8.300 nan 0.000 0.578 72 K N 1.621 122.065 120.400 0.073 0.000 3.356 72 K HA -0.192 4.142 4.320 0.024 0.000 0.270 72 K C -0.290 176.445 176.600 0.226 0.000 0.901 72 K CA -0.227 56.087 56.287 0.046 0.000 0.688 72 K CB -1.518 31.011 32.500 0.050 0.000 1.460 72 K HN 0.030 nan 8.250 nan 0.000 0.458 73 V N 0.460 120.485 119.914 0.185 0.000 2.539 73 V HA 0.017 4.151 4.120 0.024 0.000 0.300 73 V C 1.118 177.345 176.094 0.222 0.000 1.019 73 V CA 1.305 63.723 62.300 0.197 0.000 1.160 73 V CB 0.826 32.731 31.823 0.136 0.000 0.901 73 V HN 0.563 nan 8.190 nan 0.000 0.481 74 A N 3.863 126.799 122.820 0.194 0.000 3.292 74 A HA 0.419 4.753 4.320 0.024 0.000 0.231 74 A C -0.163 177.478 177.584 0.094 0.000 0.952 74 A CA -0.447 51.688 52.037 0.162 0.000 1.044 74 A CB 0.050 19.140 19.000 0.149 0.000 1.236 74 A HN 0.731 nan 8.150 nan 0.000 0.525 75 D N 0.047 120.497 120.400 0.083 0.000 2.666 75 D HA 0.537 5.191 4.640 0.024 0.000 0.252 75 D C 0.469 176.797 176.300 0.047 0.000 1.143 75 D CA -0.343 53.689 54.000 0.053 0.000 1.096 75 D CB 1.504 42.330 40.800 0.043 0.000 1.260 75 D HN 0.464 nan 8.370 nan 0.000 0.633 76 I N -1.913 118.676 120.570 0.033 0.000 3.004 76 I HA 0.230 4.414 4.170 0.024 0.000 0.287 76 I C -1.823 174.313 176.117 0.032 0.000 1.144 76 I CA -1.433 59.884 61.300 0.028 0.000 1.353 76 I CB 0.328 38.338 38.000 0.018 0.000 1.417 76 I HN 0.111 nan 8.210 nan 0.000 0.602 77 P HA -0.239 nan 4.420 nan 0.000 0.215 77 P C 1.396 178.714 177.300 0.030 0.000 1.163 77 P CA 1.695 64.813 63.100 0.031 0.000 0.894 77 P CB 0.110 31.825 31.700 0.025 0.000 0.791 78 E N -0.923 119.292 120.200 0.024 0.000 2.058 78 E HA -0.165 4.199 4.350 0.024 0.000 0.194 78 E C 1.833 178.448 176.600 0.024 0.000 0.997 78 E CA 2.156 58.570 56.400 0.022 0.000 0.801 78 E CB -1.221 28.489 29.700 0.017 0.000 0.746 78 E HN 0.113 nan 8.360 nan 0.000 0.450 79 T N 0.512 115.080 114.554 0.023 0.000 2.857 79 T HA -0.056 4.308 4.350 0.024 0.000 0.266 79 T C 1.505 176.224 174.700 0.032 0.000 1.048 79 T CA 1.081 63.195 62.100 0.023 0.000 1.139 79 T CB -0.345 68.534 68.868 0.018 0.000 0.874 79 T HN 0.155 nan 8.240 nan 0.000 0.455 80 N N 1.203 119.927 118.700 0.039 0.000 2.104 80 N HA -0.098 4.656 4.740 0.024 0.000 0.190 80 N C 1.807 177.340 175.510 0.039 0.000 1.024 80 N CA 1.032 54.111 53.050 0.047 0.000 0.853 80 N CB -0.293 38.227 38.487 0.055 0.000 1.008 80 N HN 0.571 nan 8.380 nan 0.000 0.424 81 E N 0.898 121.121 120.200 0.039 0.000 2.077 81 E HA -0.180 4.185 4.350 0.024 0.000 0.193 81 E C 1.436 178.058 176.600 0.036 0.000 0.989 81 E CA 1.149 57.575 56.400 0.043 0.000 0.800 81 E CB 0.101 29.827 29.700 0.043 0.000 0.746 81 E HN 0.305 nan 8.360 nan 0.000 0.452 82 K N 0.181 120.599 120.400 0.030 0.000 2.057 82 K HA -0.111 4.223 4.320 0.024 0.000 0.207 82 K C 2.254 178.866 176.600 0.020 0.000 1.049 82 K CA 1.406 57.708 56.287 0.026 0.000 0.931 82 K CB -0.131 32.382 32.500 0.022 0.000 0.714 82 K HN 0.227 nan 8.250 nan 0.000 0.440 83 I N 0.801 121.386 120.570 0.024 0.000 2.179 83 I HA -0.359 3.825 4.170 0.024 0.000 0.242 83 I C 2.430 178.532 176.117 -0.025 0.000 1.088 83 I CA 0.991 62.313 61.300 0.037 0.000 1.357 83 I CB -0.372 37.674 38.000 0.076 0.000 1.051 83 I HN 0.263 nan 8.210 nan 0.000 0.409 84 C N 0.189 119.436 119.300 -0.088 0.000 2.429 84 C HA -0.157 4.317 4.460 0.024 0.000 0.277 84 C C 2.976 177.785 174.990 -0.301 0.000 1.262 84 C CA 0.882 59.707 59.018 -0.322 0.000 1.733 84 C CB -1.158 26.477 27.740 -0.175 0.000 2.010 84 C HN 0.456 nan 8.230 nan 0.000 0.483 85 R N 1.126 121.606 120.500 -0.032 0.000 2.073 85 R HA -0.129 4.225 4.340 0.024 0.000 0.234 85 R C 2.233 178.563 176.300 0.049 0.000 1.134 85 R CA 1.839 57.983 56.100 0.073 0.000 0.952 85 R CB -0.429 29.918 30.300 0.077 0.000 0.850 85 R HN 0.472 nan 8.270 nan 0.000 0.433 86 A N -0.268 122.564 122.820 0.020 0.000 1.902 86 A HA -0.133 4.201 4.320 0.024 0.000 0.217 86 A C 2.168 179.777 177.584 0.041 0.000 1.181 86 A CA 2.021 54.083 52.037 0.041 0.000 0.623 86 A CB -0.853 18.175 19.000 0.047 0.000 0.818 86 A HN 0.474 nan 8.150 nan 0.000 0.443 87 T N -0.464 114.073 114.554 -0.030 0.000 2.777 87 T HA -0.070 4.294 4.350 0.024 0.000 0.266 87 T C 1.476 176.145 174.700 -0.052 0.000 1.040 87 T CA 1.508 63.568 62.100 -0.066 0.000 1.141 87 T CB -0.384 68.346 68.868 -0.230 0.000 0.868 87 T HN 0.394 nan 8.240 nan 0.000 0.444 88 F N 1.584 121.548 119.950 0.025 0.000 2.259 88 F HA 0.165 4.704 4.527 0.021 0.000 0.298 88 F C 2.233 178.044 175.800 0.018 0.000 1.088 88 F CA 0.218 58.222 58.000 0.007 0.000 1.358 88 F CB -0.554 38.449 39.000 0.006 0.000 1.040 88 F HN 0.079 nan 8.300 nan 0.000 0.505 89 K N 0.001 120.518 120.400 0.196 0.000 2.147 89 K HA -0.051 4.283 4.320 0.024 0.000 0.205 89 K C 2.025 178.685 176.600 0.100 0.000 1.049 89 K CA 1.063 57.425 56.287 0.125 0.000 0.936 89 K CB -0.344 32.212 32.500 0.093 0.000 0.722 89 K HN 0.187 nan 8.250 nan 0.000 0.446 90 A N 0.199 123.079 122.820 0.100 0.000 2.235 90 A HA 0.142 4.476 4.320 0.024 0.000 0.208 90 A C 1.388 179.023 177.584 0.085 0.000 1.172 90 A CA 1.001 53.090 52.037 0.086 0.000 0.786 90 A CB -0.270 18.785 19.000 0.090 0.000 0.804 90 A HN 0.434 nan 8.150 nan 0.000 0.479 91 G N -2.267 106.595 108.800 0.103 0.000 2.179 91 G HA2 0.126 4.101 3.960 0.024 0.000 0.220 91 G HA3 0.126 4.101 3.960 0.024 0.000 0.220 91 G C 0.443 175.403 174.900 0.099 0.000 0.990 91 G CA 0.102 45.257 45.100 0.093 0.000 0.646 91 G HN 1.568 nan 8.290 nan 0.000 0.517 92 A N 0.442 123.334 122.820 0.119 0.000 2.511 92 A HA 0.496 4.830 4.320 0.024 0.000 0.242 92 A C 1.189 178.883 177.584 0.184 0.000 1.069 92 A CA 0.956 53.053 52.037 0.099 0.000 0.763 92 A CB 0.250 19.248 19.000 -0.004 0.000 1.001 92 A HN 0.266 nan 8.150 nan 0.000 0.498 93 D N 0.748 121.206 120.400 0.096 0.000 2.249 93 D HA 0.254 4.908 4.640 0.024 0.000 0.205 93 D C 0.713 177.076 176.300 0.104 0.000 0.962 93 D CA 1.699 55.734 54.000 0.059 0.000 0.860 93 D CB 0.292 41.113 40.800 0.035 0.000 0.955 93 D HN 0.708 nan 8.370 nan 0.000 0.505 94 A N 0.176 123.111 122.820 0.191 0.000 2.609 94 A HA 0.677 5.011 4.320 0.024 0.000 0.291 94 A C -1.568 176.133 177.584 0.195 0.000 1.096 94 A CA -0.588 51.626 52.037 0.294 0.000 0.684 94 A CB 1.954 21.173 19.000 0.364 0.000 1.282 94 A HN 0.075 nan 8.150 nan 0.000 0.412 95 I N 0.575 121.274 120.570 0.214 0.000 2.686 95 I HA 0.574 4.758 4.170 0.024 0.000 0.295 95 I C -1.496 174.644 176.117 0.039 0.000 1.114 95 I CA -1.093 60.177 61.300 -0.051 0.000 1.038 95 I CB 1.668 39.541 38.000 -0.211 0.000 1.238 95 I HN 0.621 nan 8.210 nan 0.000 0.420 96 I N 7.219 127.744 120.570 -0.074 0.000 2.331 96 I HA 0.385 4.569 4.170 0.024 0.000 0.292 96 I C -0.743 175.369 176.117 -0.008 0.000 0.998 96 I CA -0.627 60.665 61.300 -0.013 0.000 1.267 96 I CB 1.534 39.472 38.000 -0.103 0.000 1.386 96 I HN 0.186 nan 8.210 nan 0.000 0.476 97 V N 5.513 125.444 119.914 0.029 0.000 2.604 97 V HA 0.342 4.476 4.120 0.024 0.000 0.305 97 V C 0.001 176.129 176.094 0.057 0.000 1.043 97 V CA -0.856 61.476 62.300 0.053 0.000 0.888 97 V CB 1.830 33.700 31.823 0.077 0.000 0.995 97 V HN 0.559 nan 8.190 nan 0.000 0.429 98 H N 2.235 121.370 119.070 0.108 0.000 2.629 98 H HA 0.246 4.818 4.556 0.027 0.000 0.357 98 H C 1.004 176.414 175.328 0.137 0.000 1.121 98 H CA 0.878 57.004 56.048 0.130 0.000 1.406 98 H CB 1.928 31.773 29.762 0.138 0.000 1.456 98 H HN 0.844 nan 8.280 nan 0.000 0.579 99 G N 2.361 111.359 108.800 0.330 0.000 2.796 99 G HA2 -0.152 3.822 3.960 0.024 0.000 0.210 99 G HA3 -0.152 3.822 3.960 0.024 0.000 0.210 99 G C 1.397 176.430 174.900 0.223 0.000 1.146 99 G CA -0.231 45.006 45.100 0.227 0.000 0.779 99 G HN 0.530 nan 8.290 nan 0.000 0.535 100 F N 2.434 122.456 119.950 0.121 0.000 2.154 100 F HA -0.012 4.528 4.527 0.023 0.000 0.301 100 F C 0.021 175.833 175.800 0.020 0.000 1.087 100 F CA 1.170 59.199 58.000 0.049 0.000 1.274 100 F CB -0.490 38.503 39.000 -0.012 0.000 1.009 100 F HN 0.127 nan 8.300 nan 0.000 0.485 101 P HA 0.158 nan 4.420 nan 0.000 0.234 101 P C -0.069 177.240 177.300 0.015 0.000 1.167 101 P CA 1.228 64.377 63.100 0.083 0.000 0.763 101 P CB -0.145 31.617 31.700 0.103 0.000 0.835 102 G N -1.497 107.305 108.800 0.003 0.000 2.497 102 G HA2 0.080 4.054 3.960 0.024 0.000 0.686 102 G HA3 0.080 4.054 3.960 0.024 0.000 0.686 102 G C 0.712 175.622 174.900 0.016 0.000 1.288 102 G CA -0.471 44.621 45.100 -0.014 0.000 0.899 102 G HN 0.079 nan 8.290 nan 0.000 0.608 103 A N -0.180 122.645 122.820 0.009 0.000 1.933 103 A HA 0.046 4.380 4.320 0.024 0.000 0.218 103 A C 2.175 179.772 177.584 0.022 0.000 1.175 103 A CA 2.692 54.740 52.037 0.019 0.000 0.628 103 A CB -0.619 18.388 19.000 0.013 0.000 0.814 103 A HN 1.422 nan 8.150 nan 0.000 0.444 104 D N -0.234 120.177 120.400 0.017 0.000 2.144 104 D HA -0.098 4.557 4.640 0.024 0.000 0.199 104 D C 1.822 178.139 176.300 0.029 0.000 0.984 104 D CA 1.646 55.658 54.000 0.020 0.000 0.834 104 D CB -0.960 39.849 40.800 0.014 0.000 0.955 104 D HN 0.292 nan 8.370 nan 0.000 0.465 105 S N -0.380 115.341 115.700 0.035 0.000 2.383 105 S HA -0.059 4.425 4.470 0.024 0.000 0.227 105 S C 2.177 176.811 174.600 0.056 0.000 1.026 105 S CA 0.733 58.962 58.200 0.048 0.000 0.981 105 S CB -0.170 63.065 63.200 0.058 0.000 0.818 105 S HN 0.194 nan 8.310 nan 0.000 0.472 106 V N 1.498 121.445 119.914 0.054 0.000 2.323 106 V HA -0.077 4.057 4.120 0.024 0.000 0.244 106 V C 2.434 178.554 176.094 0.044 0.000 1.041 106 V CA 1.565 63.898 62.300 0.054 0.000 1.025 106 V CB -0.531 31.321 31.823 0.050 0.000 0.656 106 V HN 0.360 nan 8.190 nan 0.000 0.451 107 R N 0.290 120.812 120.500 0.036 0.000 2.105 107 R HA -0.175 4.179 4.340 0.024 0.000 0.239 107 R C 2.275 178.599 176.300 0.039 0.000 1.135 107 R CA 1.575 57.694 56.100 0.032 0.000 0.967 107 R CB -0.423 29.892 30.300 0.025 0.000 0.861 107 R HN 0.500 nan 8.270 nan 0.000 0.442 108 A N 0.180 123.025 122.820 0.042 0.000 1.940 108 A HA -0.203 4.131 4.320 0.024 0.000 0.219 108 A C 2.403 180.025 177.584 0.063 0.000 1.176 108 A CA 1.689 53.754 52.037 0.047 0.000 0.631 108 A CB -0.805 18.221 19.000 0.044 0.000 0.814 108 A HN 0.587 nan 8.150 nan 0.000 0.446 109 C N -0.920 118.421 119.300 0.069 0.000 2.466 109 C HA 0.041 4.515 4.460 0.024 0.000 0.278 109 C C 2.596 177.656 174.990 0.117 0.000 1.288 109 C CA 0.769 59.843 59.018 0.095 0.000 1.722 109 C CB -1.470 26.320 27.740 0.083 0.000 2.017 109 C HN 0.625 nan 8.230 nan 0.000 0.488 110 L N 1.379 122.645 121.223 0.072 0.000 2.083 110 L HA -0.161 4.193 4.340 0.024 0.000 0.209 110 L C 2.372 179.271 176.870 0.048 0.000 1.083 110 L CA 1.311 56.180 54.840 0.049 0.000 0.752 110 L CB -0.798 41.273 42.059 0.020 0.000 0.899 110 L HN 0.422 nan 8.230 nan 0.000 0.433 111 N N -0.049 118.682 118.700 0.052 0.000 2.069 111 N HA -0.155 4.599 4.740 0.024 0.000 0.191 111 N C 1.882 177.428 175.510 0.061 0.000 1.031 111 N CA 1.408 54.485 53.050 0.045 0.000 0.852 111 N CB -0.551 37.962 38.487 0.043 0.000 1.018 111 N HN 0.120 nan 8.380 nan 0.000 0.423 112 V N 1.483 121.462 119.914 0.108 0.000 2.358 112 V HA -0.145 3.989 4.120 0.024 0.000 0.246 112 V C 2.417 178.600 176.094 0.149 0.000 1.047 112 V CA 1.672 64.069 62.300 0.161 0.000 1.035 112 V CB -1.004 30.963 31.823 0.240 0.000 0.658 112 V HN 0.291 nan 8.190 nan 0.000 0.452 113 A N -0.274 122.640 122.820 0.157 0.000 1.902 113 A HA -0.277 4.057 4.320 0.024 0.000 0.217 113 A C 2.289 179.785 177.584 -0.147 0.000 1.181 113 A CA 2.052 54.033 52.037 -0.094 0.000 0.623 113 A CB -0.480 18.520 19.000 0.000 0.000 0.818 113 A HN 0.621 nan 8.150 nan 0.000 0.443 114 E N -0.377 119.788 120.200 -0.058 0.000 2.072 114 E HA -0.230 4.134 4.350 0.024 0.000 0.191 114 E C 2.045 178.610 176.600 -0.059 0.000 0.985 114 E CA 1.215 57.579 56.400 -0.061 0.000 0.801 114 E CB -0.166 29.516 29.700 -0.031 0.000 0.750 114 E HN 0.752 nan 8.360 nan 0.000 0.452 115 E N 0.003 120.184 120.200 -0.032 0.000 2.058 115 E HA -0.210 4.154 4.350 0.024 0.000 0.194 115 E C 1.767 178.340 176.600 -0.044 0.000 0.997 115 E CA 1.464 57.851 56.400 -0.021 0.000 0.801 115 E CB -0.023 29.684 29.700 0.011 0.000 0.746 115 E HN 0.342 nan 8.360 nan 0.000 0.450 116 M N -0.769 118.783 119.600 -0.080 0.000 2.495 116 M HA 0.183 4.677 4.480 0.024 0.000 0.237 116 M C 0.955 177.144 176.300 -0.186 0.000 1.131 116 M CA 0.612 55.842 55.300 -0.117 0.000 1.032 116 M CB 1.030 33.563 32.600 -0.111 0.000 1.513 116 M HN 0.293 nan 8.290 nan 0.000 0.488 117 G N 2.093 110.780 108.800 -0.189 0.000 2.225 117 G HA2 -0.203 3.771 3.960 0.024 0.000 0.264 117 G HA3 -0.203 3.771 3.960 0.024 0.000 0.264 117 G C -0.102 174.641 174.900 -0.262 0.000 1.060 117 G CA -0.071 44.920 45.100 -0.182 0.000 0.833 117 G HN 0.336 nan 8.290 nan 0.000 0.498 118 R N -0.659 119.586 120.500 -0.425 0.000 3.006 118 R HA 0.792 5.146 4.340 0.024 0.000 0.235 118 R C -0.085 176.010 176.300 -0.342 0.000 1.362 118 R CA -0.818 54.961 56.100 -0.535 0.000 1.067 118 R CB 0.608 30.111 30.300 -1.328 0.000 1.396 118 R HN 0.296 nan 8.270 nan 0.000 0.504 119 E N 0.439 120.523 120.200 -0.194 0.000 2.277 119 E HA 0.445 4.809 4.350 0.024 0.000 0.266 119 E C -0.850 175.817 176.600 0.112 0.000 0.901 119 E CA -0.956 55.410 56.400 -0.058 0.000 0.782 119 E CB 2.702 32.365 29.700 -0.061 0.000 1.228 119 E HN 0.099 nan 8.360 nan 0.000 0.424 120 V N 2.558 122.487 119.914 0.024 0.000 2.459 120 V HA 0.394 4.529 4.120 0.024 0.000 0.295 120 V C -0.831 175.226 176.094 -0.063 0.000 1.029 120 V CA -0.632 61.717 62.300 0.081 0.000 0.874 120 V CB 0.854 32.703 31.823 0.043 0.000 0.985 120 V HN 0.480 nan 8.190 nan 0.000 0.438 121 F N 4.653 124.578 119.950 -0.041 0.000 2.411 121 F HA 0.558 5.097 4.527 0.020 0.000 0.352 121 F C -0.133 175.607 175.800 -0.099 0.000 1.123 121 F CA -0.593 57.363 58.000 -0.074 0.000 1.044 121 F CB 1.737 40.726 39.000 -0.018 0.000 1.135 121 F HN 0.298 nan 8.300 nan 0.000 0.461 122 L N 5.686 126.869 121.223 -0.066 0.000 2.265 122 L HA 0.460 4.814 4.340 0.024 0.000 0.288 122 L C -0.935 175.997 176.870 0.104 0.000 1.058 122 L CA -0.615 54.213 54.840 -0.020 0.000 0.809 122 L CB 0.724 42.705 42.059 -0.131 0.000 1.179 122 L HN 0.512 nan 8.230 nan 0.000 0.429 123 L N 5.087 126.365 121.223 0.092 0.000 2.315 123 L HA 0.320 4.674 4.340 0.024 0.000 0.283 123 L C 1.211 178.181 176.870 0.166 0.000 1.089 123 L CA 0.840 55.732 54.840 0.086 0.000 0.833 123 L CB 0.818 42.823 42.059 -0.089 0.000 1.170 123 L HN 0.921 nan 8.230 nan 0.000 0.442 124 T N 0.976 115.643 114.554 0.189 0.000 2.983 124 T HA 0.197 4.561 4.350 0.024 0.000 0.250 124 T C 0.546 175.351 174.700 0.175 0.000 1.037 124 T CA 0.242 62.459 62.100 0.196 0.000 1.142 124 T CB 0.068 69.044 68.868 0.181 0.000 0.876 124 T HN 0.585 nan 8.240 nan 0.000 0.455 125 E N -0.418 119.867 120.200 0.143 0.000 2.372 125 E HA 0.526 4.890 4.350 0.024 0.000 0.279 125 E C -1.611 175.060 176.600 0.118 0.000 0.946 125 E CA -0.754 55.720 56.400 0.125 0.000 0.769 125 E CB 2.060 31.806 29.700 0.077 0.000 1.230 125 E HN 0.243 nan 8.360 nan 0.000 0.442 126 M N 3.708 123.388 119.600 0.134 0.000 2.528 126 M HA 0.355 4.849 4.480 0.024 0.000 0.318 126 M C -1.780 174.595 176.300 0.124 0.000 1.195 126 M CA -1.808 53.600 55.300 0.180 0.000 1.000 126 M CB 1.636 34.450 32.600 0.357 0.000 1.615 126 M HN 0.385 nan 8.290 nan 0.000 0.469 127 P HA -0.038 nan 4.420 nan 0.000 0.235 127 P C -0.273 177.085 177.300 0.096 0.000 1.177 127 P CA 0.922 64.079 63.100 0.096 0.000 0.785 127 P CB -0.101 31.649 31.700 0.084 0.000 0.885 128 H N -0.604 118.475 119.070 0.014 0.000 2.603 128 H HA 0.239 4.804 4.556 0.016 0.000 0.370 128 H C -1.839 173.489 175.328 0.000 0.000 1.225 128 H CA -1.793 54.260 56.048 0.008 0.000 1.410 128 H CB -0.622 29.149 29.762 0.014 0.000 1.495 128 H HN -0.214 nan 8.280 nan 0.000 0.602 129 P HA -0.119 nan 4.420 nan 0.000 0.215 129 P C 1.756 178.915 177.300 -0.236 0.000 1.157 129 P CA 2.394 65.420 63.100 -0.124 0.000 0.874 129 P CB -0.411 31.269 31.700 -0.032 0.000 0.790 130 G N -0.116 108.540 108.800 -0.239 0.000 2.479 130 G HA2 -0.248 3.726 3.960 0.024 0.000 0.220 130 G HA3 -0.248 3.726 3.960 0.024 0.000 0.220 130 G C 1.571 176.261 174.900 -0.349 0.000 1.115 130 G CA 0.761 45.743 45.100 -0.197 0.000 0.757 130 G HN 0.357 nan 8.290 nan 0.000 0.560 131 A N 0.880 123.268 122.820 -0.720 0.000 2.070 131 A HA -0.019 4.315 4.320 0.024 0.000 0.220 131 A C 2.101 179.562 177.584 -0.205 0.000 1.159 131 A CA 1.654 53.448 52.037 -0.405 0.000 0.656 131 A CB -0.261 18.509 19.000 -0.385 0.000 0.800 131 A HN 0.524 nan 8.150 nan 0.000 0.453 132 E N -0.562 119.509 120.200 -0.215 0.000 2.274 132 E HA -0.099 4.266 4.350 0.024 0.000 0.194 132 E C 1.863 178.337 176.600 -0.210 0.000 0.996 132 E CA 0.866 57.169 56.400 -0.162 0.000 0.840 132 E CB -0.267 29.348 29.700 -0.142 0.000 0.772 132 E HN 0.692 nan 8.360 nan 0.000 0.491 133 M N -0.502 118.912 119.600 -0.310 0.000 2.067 133 M HA -0.114 4.380 4.480 0.024 0.000 0.260 133 M C 1.233 177.035 176.300 -0.830 0.000 1.069 133 M CA 1.911 56.831 55.300 -0.632 0.000 1.117 133 M CB -0.020 32.108 32.600 -0.786 0.000 1.334 133 M HN 0.134 nan 8.290 nan 0.000 0.407 134 F N -2.224 117.705 119.950 -0.035 0.000 2.671 134 F HA 0.238 4.778 4.527 0.022 0.000 0.303 134 F C 1.812 177.662 175.800 0.083 0.000 0.935 134 F CA -0.369 57.646 58.000 0.026 0.000 1.136 134 F CB -0.022 38.950 39.000 -0.046 0.000 0.929 134 F HN -0.131 nan 8.300 nan 0.000 0.659 135 I N 0.799 121.451 120.570 0.136 0.000 2.179 135 I HA -0.317 3.867 4.170 0.024 0.000 0.242 135 I C 2.617 178.830 176.117 0.160 0.000 1.088 135 I CA 1.724 63.111 61.300 0.145 0.000 1.357 135 I CB -0.459 37.579 38.000 0.064 0.000 1.051 135 I HN 0.264 nan 8.210 nan 0.000 0.409 136 Q N 1.073 120.914 119.800 0.069 0.000 2.077 136 Q HA -0.225 4.129 4.340 0.024 0.000 0.206 136 Q C 2.167 178.209 176.000 0.071 0.000 0.989 136 Q CA 2.155 57.984 55.803 0.044 0.000 0.853 136 Q CB -0.376 28.355 28.738 -0.012 0.000 0.907 136 Q HN 0.582 nan 8.270 nan 0.000 0.418 137 G N -0.672 108.183 108.800 0.092 0.000 2.509 137 G HA2 -0.059 3.915 3.960 0.024 0.000 0.218 137 G HA3 -0.059 3.915 3.960 0.024 0.000 0.218 137 G C 1.107 176.076 174.900 0.116 0.000 1.124 137 G CA 0.672 45.828 45.100 0.093 0.000 0.776 137 G HN 0.467 nan 8.290 nan 0.000 0.547 138 A N -0.006 122.922 122.820 0.180 0.000 2.343 138 A HA 0.707 5.041 4.320 0.024 0.000 0.223 138 A C 2.447 180.114 177.584 0.137 0.000 1.214 138 A CA 1.193 53.323 52.037 0.155 0.000 0.900 138 A CB -0.099 19.034 19.000 0.221 0.000 0.942 138 A HN 0.463 nan 8.150 nan 0.000 0.507 139 A N 1.118 124.021 122.820 0.139 0.000 1.873 139 A HA -0.257 4.077 4.320 0.024 0.000 0.218 139 A C 1.710 179.339 177.584 0.075 0.000 1.193 139 A CA 2.203 54.309 52.037 0.115 0.000 0.629 139 A CB -0.631 18.420 19.000 0.085 0.000 0.826 139 A HN 0.408 nan 8.150 nan 0.000 0.447 140 D N -0.993 119.434 120.400 0.044 0.000 2.117 140 D HA -0.148 4.507 4.640 0.024 0.000 0.197 140 D C 1.922 178.239 176.300 0.027 0.000 0.987 140 D CA 1.548 55.559 54.000 0.019 0.000 0.829 140 D CB -0.386 40.416 40.800 0.004 0.000 0.961 140 D HN 0.752 nan 8.370 nan 0.000 0.460 141 E N 0.065 120.285 120.200 0.033 0.000 2.106 141 E HA -0.108 4.257 4.350 0.024 0.000 0.192 141 E C 2.202 178.829 176.600 0.045 0.000 0.984 141 E CA 0.439 56.856 56.400 0.027 0.000 0.806 141 E CB -0.035 29.672 29.700 0.012 0.000 0.750 141 E HN 0.238 nan 8.360 nan 0.000 0.458 142 I N 0.820 121.432 120.570 0.071 0.000 2.252 142 I HA -0.246 3.938 4.170 0.024 0.000 0.245 142 I C 2.538 178.736 176.117 0.134 0.000 1.102 142 I CA 0.962 62.325 61.300 0.105 0.000 1.385 142 I CB -0.302 37.791 38.000 0.155 0.000 1.064 142 I HN 0.190 nan 8.210 nan 0.000 0.414 143 A N 0.902 123.793 122.820 0.118 0.000 1.877 143 A HA -0.207 4.127 4.320 0.024 0.000 0.216 143 A C 2.387 180.025 177.584 0.089 0.000 1.186 143 A CA 1.473 53.578 52.037 0.114 0.000 0.620 143 A CB -0.568 18.427 19.000 -0.008 0.000 0.822 143 A HN 0.310 nan 8.150 nan 0.000 0.443 144 R N -1.239 119.289 120.500 0.047 0.000 2.096 144 R HA -0.111 4.243 4.340 0.024 0.000 0.235 144 R C 2.341 178.679 176.300 0.063 0.000 1.127 144 R CA 1.560 57.682 56.100 0.037 0.000 0.968 144 R CB -0.456 29.855 30.300 0.018 0.000 0.861 144 R HN 0.720 nan 8.270 nan 0.000 0.440 145 M N 0.309 119.952 119.600 0.072 0.000 2.108 145 M HA -0.114 4.380 4.480 0.024 0.000 0.261 145 M C 2.057 178.415 176.300 0.097 0.000 1.066 145 M CA 2.188 57.529 55.300 0.068 0.000 1.107 145 M CB -0.360 32.275 32.600 0.058 0.000 1.356 145 M HN 0.226 nan 8.290 nan 0.000 0.406 146 G N -0.271 108.626 108.800 0.161 0.000 2.421 146 G HA2 -0.176 3.798 3.960 0.024 0.000 0.216 146 G HA3 -0.176 3.798 3.960 0.024 0.000 0.216 146 G C 1.324 176.354 174.900 0.217 0.000 1.171 146 G CA 1.081 46.303 45.100 0.203 0.000 0.775 146 G HN 0.410 nan 8.290 nan 0.000 0.543 147 V N 1.527 121.577 119.914 0.227 0.000 2.332 147 V HA -0.162 3.973 4.120 0.024 0.000 0.248 147 V C 2.475 178.624 176.094 0.091 0.000 1.055 147 V CA 2.150 64.543 62.300 0.156 0.000 1.038 147 V CB -0.429 31.435 31.823 0.069 0.000 0.651 147 V HN 0.276 nan 8.190 nan 0.000 0.450 148 D N -0.106 120.336 120.400 0.070 0.000 2.263 148 D HA -0.064 4.590 4.640 0.024 0.000 0.208 148 D C 1.732 178.057 176.300 0.040 0.000 0.971 148 D CA 1.038 55.065 54.000 0.045 0.000 0.867 148 D CB -0.022 40.799 40.800 0.035 0.000 0.929 148 D HN 0.374 nan 8.370 nan 0.000 0.492 149 L N -0.944 120.308 121.223 0.048 0.000 2.607 149 L HA 0.239 4.594 4.340 0.024 0.000 0.228 149 L C 1.323 178.208 176.870 0.026 0.000 1.123 149 L CA 0.161 55.020 54.840 0.032 0.000 0.890 149 L CB 0.318 42.394 42.059 0.029 0.000 1.103 149 L HN 0.072 nan 8.230 nan 0.000 0.468 150 G N 0.230 109.054 108.800 0.040 0.000 2.143 150 G HA2 -0.249 3.726 3.960 0.024 0.000 0.249 150 G HA3 -0.249 3.726 3.960 0.024 0.000 0.249 150 G C 0.286 175.194 174.900 0.014 0.000 0.981 150 G CA 0.034 45.151 45.100 0.030 0.000 0.665 150 G HN 0.088 nan 8.290 nan 0.000 0.528 151 V N 0.991 120.910 119.914 0.009 0.000 2.599 151 V HA 0.230 4.364 4.120 0.024 0.000 0.300 151 V C 1.362 177.420 176.094 -0.060 0.000 1.034 151 V CA 0.751 62.983 62.300 -0.112 0.000 1.115 151 V CB 1.375 33.048 31.823 -0.251 0.000 0.934 151 V HN 0.271 nan 8.190 nan 0.000 0.485 152 K N 2.419 122.733 120.400 -0.143 0.000 2.380 152 K HA 0.266 4.600 4.320 0.024 0.000 0.198 152 K C 0.028 176.598 176.600 -0.050 0.000 1.070 152 K CA 0.120 56.402 56.287 -0.008 0.000 1.040 152 K CB 0.387 32.864 32.500 -0.038 0.000 0.903 152 K HN 0.593 nan 8.250 nan 0.000 0.549 153 N N 0.637 119.083 118.700 -0.424 0.000 2.314 153 N HA 0.301 5.055 4.740 0.024 0.000 0.294 153 N C -1.118 174.023 175.510 -0.615 0.000 1.029 153 N CA -0.367 52.363 53.050 -0.533 0.000 0.845 153 N CB 1.482 39.155 38.487 -1.356 0.000 1.321 153 N HN -0.137 nan 8.380 nan 0.000 0.481 154 Y N -0.499 119.823 120.300 0.037 0.000 2.576 154 Y HA 0.531 5.090 4.550 0.015 0.000 0.346 154 Y C -0.135 175.918 175.900 0.255 0.000 1.018 154 Y CA -0.950 57.239 58.100 0.148 0.000 1.050 154 Y CB 1.774 40.277 38.460 0.072 0.000 1.280 154 Y HN 0.083 nan 8.280 nan 0.000 0.474 155 V N 1.503 121.623 119.914 0.343 0.000 2.487 155 V HA 0.889 5.023 4.120 0.024 0.000 0.298 155 V C -0.060 176.127 176.094 0.156 0.000 1.028 155 V CA -0.632 61.793 62.300 0.209 0.000 0.860 155 V CB 1.396 33.296 31.823 0.128 0.000 0.991 155 V HN 0.935 nan 8.190 nan 0.000 0.427 156 G N 4.246 113.110 108.800 0.106 0.000 2.574 156 G HA2 0.770 4.745 3.960 0.024 0.000 0.299 156 G HA3 0.770 4.745 3.960 0.024 0.000 0.299 156 G C -3.184 171.747 174.900 0.052 0.000 1.298 156 G CA -1.712 43.433 45.100 0.075 0.000 0.952 156 G HN 0.491 nan 8.290 nan 0.000 0.477 157 P HA 0.108 nan 4.420 nan 0.000 0.276 157 P C 0.679 177.995 177.300 0.027 0.000 1.243 157 P CA 0.064 63.186 63.100 0.036 0.000 0.768 157 P CB 1.972 33.692 31.700 0.033 0.000 0.856 158 S N 2.815 118.533 115.700 0.030 0.000 2.461 158 S HA -0.081 4.403 4.470 0.024 0.000 0.228 158 S C 1.620 176.236 174.600 0.027 0.000 1.005 158 S CA 1.608 59.827 58.200 0.033 0.000 0.942 158 S CB -0.909 62.307 63.200 0.027 0.000 0.776 158 S HN 0.609 nan 8.310 nan 0.000 0.514 159 T N -0.499 114.067 114.554 0.020 0.000 3.072 159 T HA 0.163 4.527 4.350 0.024 0.000 0.266 159 T C 0.814 175.516 174.700 0.004 0.000 1.127 159 T CA 0.197 62.305 62.100 0.013 0.000 1.107 159 T CB -0.253 68.623 68.868 0.013 0.000 0.910 159 T HN 0.321 nan 8.240 nan 0.000 0.513 160 R N 1.190 121.689 120.500 -0.001 0.000 2.585 160 R HA 0.282 4.637 4.340 0.024 0.000 0.278 160 R C -2.476 173.805 176.300 -0.032 0.000 1.663 160 R CA -1.851 54.238 56.100 -0.018 0.000 1.592 160 R CB 1.283 31.566 30.300 -0.028 0.000 1.200 160 R HN 0.161 nan 8.270 nan 0.000 0.611 161 P HA -0.223 nan 4.420 nan 0.000 0.216 161 P C 0.667 177.877 177.300 -0.151 0.000 1.157 161 P CA 1.422 64.519 63.100 -0.005 0.000 0.880 161 P CB 0.434 32.178 31.700 0.073 0.000 0.791 162 E N -1.389 118.741 120.200 -0.117 0.000 2.204 162 E HA -0.117 4.247 4.350 0.024 0.000 0.194 162 E C 2.084 178.566 176.600 -0.197 0.000 0.989 162 E CA 0.812 57.113 56.400 -0.164 0.000 0.824 162 E CB -0.421 29.228 29.700 -0.085 0.000 0.756 162 E HN 0.105 nan 8.360 nan 0.000 0.477 163 R N -0.141 120.271 120.500 -0.146 0.000 2.075 163 R HA 0.012 4.366 4.340 0.024 0.000 0.226 163 R C 2.245 178.444 176.300 -0.168 0.000 1.114 163 R CA 0.484 56.510 56.100 -0.122 0.000 0.972 163 R CB -0.846 29.413 30.300 -0.068 0.000 0.869 163 R HN 0.214 nan 8.270 nan 0.000 0.437 164 L N 0.990 122.096 121.223 -0.194 0.000 2.046 164 L HA -0.112 4.242 4.340 0.024 0.000 0.208 164 L C 2.419 179.032 176.870 -0.429 0.000 1.077 164 L CA 1.778 56.493 54.840 -0.208 0.000 0.747 164 L CB -0.730 41.263 42.059 -0.109 0.000 0.896 164 L HN 0.107 nan 8.230 nan 0.000 0.432 165 S N -0.868 114.334 115.700 -0.830 0.000 2.368 165 S HA -0.250 4.234 4.470 0.024 0.000 0.225 165 S C 2.280 176.606 174.600 -0.456 0.000 1.030 165 S CA 1.380 58.880 58.200 -1.168 0.000 0.999 165 S CB -0.332 62.109 63.200 -1.266 0.000 0.844 165 S HN 0.498 nan 8.310 nan 0.000 0.459 166 R N 0.912 121.226 120.500 -0.310 0.000 2.096 166 R HA 0.038 4.392 4.340 0.024 0.000 0.235 166 R C 2.145 178.356 176.300 -0.147 0.000 1.127 166 R CA 1.617 57.612 56.100 -0.175 0.000 0.968 166 R CB -1.237 28.985 30.300 -0.129 0.000 0.861 166 R HN 0.480 nan 8.270 nan 0.000 0.440 167 L N 0.644 121.772 121.223 -0.158 0.000 2.017 167 L HA -0.065 4.289 4.340 0.024 0.000 0.208 167 L C 2.288 179.065 176.870 -0.156 0.000 1.073 167 L CA 2.118 56.876 54.840 -0.136 0.000 0.745 167 L CB -0.780 41.216 42.059 -0.105 0.000 0.894 167 L HN 0.194 nan 8.230 nan 0.000 0.432 168 R N 0.260 120.680 120.500 -0.134 0.000 2.096 168 R HA -0.202 4.152 4.340 0.024 0.000 0.235 168 R C 2.268 178.526 176.300 -0.071 0.000 1.127 168 R CA 2.006 58.061 56.100 -0.076 0.000 0.968 168 R CB -0.736 29.586 30.300 0.037 0.000 0.861 168 R HN 0.669 nan 8.270 nan 0.000 0.440 169 E N -0.094 120.061 120.200 -0.075 0.000 2.077 169 E HA -0.189 4.175 4.350 0.024 0.000 0.193 169 E C 1.903 178.463 176.600 -0.067 0.000 0.989 169 E CA 1.749 58.117 56.400 -0.053 0.000 0.800 169 E CB -0.149 29.518 29.700 -0.055 0.000 0.746 169 E HN 0.479 nan 8.360 nan 0.000 0.452 170 I N 1.544 122.058 120.570 -0.094 0.000 2.202 170 I HA -0.247 3.937 4.170 0.024 0.000 0.242 170 I C 2.605 178.642 176.117 -0.133 0.000 1.091 170 I CA 1.117 62.358 61.300 -0.099 0.000 1.368 170 I CB -0.340 37.598 38.000 -0.103 0.000 1.058 170 I HN 0.310 nan 8.210 nan 0.000 0.410 171 I N -1.068 119.369 120.570 -0.221 0.000 3.251 171 I HA 0.321 4.505 4.170 0.024 0.000 0.277 171 I C 1.022 177.060 176.117 -0.133 0.000 1.268 171 I CA 0.374 61.498 61.300 -0.293 0.000 1.449 171 I CB -0.799 36.792 38.000 -0.683 0.000 1.083 171 I HN 0.245 nan 8.210 nan 0.000 0.464 172 G N 1.652 110.403 108.800 -0.081 0.000 2.781 172 G HA2 -0.202 3.772 3.960 0.024 0.000 0.683 172 G HA3 -0.202 3.772 3.960 0.024 0.000 0.683 172 G C 0.020 174.916 174.900 -0.006 0.000 1.390 172 G CA -0.079 45.004 45.100 -0.028 0.000 0.850 172 G HN 0.294 nan 8.290 nan 0.000 0.557 173 Q N 0.175 119.984 119.800 0.015 0.000 2.369 173 Q HA -0.042 4.312 4.340 0.024 0.000 0.206 173 Q C 2.238 178.267 176.000 0.048 0.000 0.963 173 Q CA 1.825 57.647 55.803 0.032 0.000 0.894 173 Q CB -0.041 28.715 28.738 0.031 0.000 0.965 173 Q HN 0.872 nan 8.270 nan 0.000 0.475 174 D N -0.037 120.392 120.400 0.048 0.000 2.123 174 D HA -0.054 4.600 4.640 0.024 0.000 0.200 174 D C 0.461 176.823 176.300 0.104 0.000 0.976 174 D CA 0.236 54.276 54.000 0.066 0.000 0.831 174 D CB -0.217 40.613 40.800 0.051 0.000 0.974 174 D HN -0.175 nan 8.370 nan 0.000 0.469 175 S N -0.123 115.641 115.700 0.108 0.000 2.566 175 S HA 0.136 4.620 4.470 0.024 0.000 0.280 175 S C -0.291 174.451 174.600 0.238 0.000 1.343 175 S CA -0.492 57.819 58.200 0.186 0.000 1.036 175 S CB 0.286 63.590 63.200 0.173 0.000 0.866 175 S HN 0.256 nan 8.310 nan 0.000 0.526 176 F N 2.494 122.512 119.950 0.115 0.000 2.410 176 F HA 0.600 5.159 4.527 0.052 0.000 0.349 176 F C -0.621 175.293 175.800 0.190 0.000 1.117 176 F CA -1.072 56.990 58.000 0.104 0.000 1.104 176 F CB 0.755 39.773 39.000 0.030 0.000 1.122 176 F HN 0.336 nan 8.300 nan 0.000 0.483 177 L N 8.720 129.763 121.223 -0.301 0.000 2.381 177 L HA 0.636 4.990 4.340 0.024 0.000 0.274 177 L C -1.114 175.599 176.870 -0.262 0.000 0.988 177 L CA -0.684 54.086 54.840 -0.118 0.000 0.824 177 L CB 1.391 43.434 42.059 -0.027 0.000 1.263 177 L HN 0.573 nan 8.230 nan 0.000 0.410 178 I N 0.892 121.433 120.570 -0.047 0.000 2.693 178 I HA 0.822 5.006 4.170 0.024 0.000 0.303 178 I C -0.684 175.435 176.117 0.005 0.000 1.025 178 I CA -0.572 60.694 61.300 -0.057 0.000 1.086 178 I CB 2.209 40.205 38.000 -0.006 0.000 1.268 178 I HN 0.612 nan 8.210 nan 0.000 0.440 179 S N 5.556 121.251 115.700 -0.008 0.000 2.672 179 S HA 0.663 5.148 4.470 0.024 0.000 0.291 179 S C -2.801 171.802 174.600 0.005 0.000 1.145 179 S CA -1.137 57.070 58.200 0.012 0.000 1.013 179 S CB 1.790 65.005 63.200 0.025 0.000 1.017 179 S HN 0.664 nan 8.310 nan 0.000 0.487 180 P HA 0.584 nan 4.420 nan 0.000 0.286 180 P C 0.485 177.794 177.300 0.016 0.000 1.292 180 P CA 0.048 63.151 63.100 0.005 0.000 0.842 180 P CB 1.199 32.899 31.700 0.001 0.000 1.207 181 G N -1.458 107.350 108.800 0.013 0.000 2.159 181 G HA2 -0.152 3.822 3.960 0.024 0.000 0.227 181 G HA3 -0.152 3.822 3.960 0.024 0.000 0.227 181 G C -0.254 174.649 174.900 0.005 0.000 0.986 181 G CA -0.171 44.939 45.100 0.017 0.000 0.651 181 G HN 0.478 nan 8.290 nan 0.000 0.523 182 V N 0.872 120.784 119.914 -0.003 0.000 2.461 182 V HA 0.652 4.786 4.120 0.024 0.000 0.275 182 V C 1.504 177.582 176.094 -0.026 0.000 1.047 182 V CA 1.249 63.542 62.300 -0.011 0.000 0.955 182 V CB 0.448 32.264 31.823 -0.012 0.000 0.988 182 V HN 1.969 nan 8.190 nan 0.000 0.471 183 G N 4.999 113.782 108.800 -0.028 0.000 3.076 183 G HA2 -0.175 3.800 3.960 0.024 0.000 0.256 183 G HA3 -0.175 3.800 3.960 0.024 0.000 0.256 183 G C 1.134 176.009 174.900 -0.042 0.000 1.589 183 G CA 0.248 45.323 45.100 -0.042 0.000 1.044 183 G HN 1.310 nan 8.290 nan 0.000 0.563 184 A N -0.088 122.697 122.820 -0.058 0.000 1.958 184 A HA -0.069 4.265 4.320 0.024 0.000 0.221 184 A C 2.174 179.742 177.584 -0.026 0.000 1.178 184 A CA 2.640 54.646 52.037 -0.053 0.000 0.642 184 A CB -0.553 18.401 19.000 -0.075 0.000 0.816 184 A HN 0.755 nan 8.150 nan 0.000 0.453 185 Q N -2.134 117.657 119.800 -0.015 0.000 2.403 185 Q HA 0.274 4.628 4.340 0.024 0.000 0.203 185 Q C 1.178 177.180 176.000 0.002 0.000 0.932 185 Q CA 0.407 56.211 55.803 0.003 0.000 0.945 185 Q CB 0.235 28.984 28.738 0.018 0.000 1.045 185 Q HN 0.921 nan 8.270 nan 0.000 0.511 186 G N 0.245 109.041 108.800 -0.006 0.000 2.195 186 G HA2 -0.219 3.756 3.960 0.024 0.000 0.224 186 G HA3 -0.219 3.756 3.960 0.024 0.000 0.224 186 G C 0.408 175.307 174.900 -0.002 0.000 0.990 186 G CA -0.413 44.684 45.100 -0.005 0.000 0.639 186 G HN 0.512 nan 8.290 nan 0.000 0.514 187 G N 0.050 108.850 108.800 0.000 0.000 2.491 187 G HA2 0.448 4.422 3.960 0.024 0.000 0.242 187 G HA3 0.448 4.422 3.960 0.024 0.000 0.242 187 G C -0.460 174.440 174.900 0.001 0.000 1.266 187 G CA 0.673 45.777 45.100 0.006 0.000 0.844 187 G HN 0.446 nan 8.290 nan 0.000 0.571 188 D N 1.630 122.034 120.400 0.007 0.000 2.233 188 D HA 0.404 5.058 4.640 0.024 0.000 0.240 188 D C -1.378 174.922 176.300 0.000 0.000 1.074 188 D CA -1.832 52.169 54.000 0.000 0.000 0.838 188 D CB 2.187 42.989 40.800 0.004 0.000 1.124 188 D HN 0.022 nan 8.370 nan 0.000 0.475 189 P HA -0.081 nan 4.420 nan 0.000 0.213 189 P C 1.307 178.598 177.300 -0.014 0.000 1.170 189 P CA 1.475 64.567 63.100 -0.013 0.000 0.902 189 P CB 0.088 31.776 31.700 -0.021 0.000 0.789 190 G N -0.107 108.682 108.800 -0.019 0.000 2.459 190 G HA2 -0.266 3.709 3.960 0.024 0.000 0.217 190 G HA3 -0.266 3.709 3.960 0.024 0.000 0.217 190 G C 1.611 176.490 174.900 -0.035 0.000 1.183 190 G CA 0.669 45.752 45.100 -0.029 0.000 0.776 190 G HN 0.190 nan 8.290 nan 0.000 0.552 191 E N 0.221 120.413 120.200 -0.014 0.000 2.097 191 E HA -0.122 4.242 4.350 0.024 0.000 0.196 191 E C 2.807 179.426 176.600 0.032 0.000 1.000 191 E CA 1.567 57.970 56.400 0.005 0.000 0.804 191 E CB -0.565 29.158 29.700 0.038 0.000 0.740 191 E HN 0.370 nan 8.360 nan 0.000 0.454 192 T N 1.529 116.109 114.554 0.043 0.000 2.788 192 T HA -0.072 4.292 4.350 0.024 0.000 0.268 192 T C 1.924 176.649 174.700 0.043 0.000 1.044 192 T CA 0.630 62.777 62.100 0.077 0.000 1.139 192 T CB -0.124 68.772 68.868 0.046 0.000 0.867 192 T HN 0.130 nan 8.240 nan 0.000 0.454 193 L N 0.668 121.877 121.223 -0.023 0.000 2.622 193 L HA 0.082 4.436 4.340 0.024 0.000 0.233 193 L C 2.460 179.243 176.870 -0.144 0.000 1.156 193 L CA 0.511 55.316 54.840 -0.057 0.000 0.866 193 L CB -0.375 41.655 42.059 -0.048 0.000 0.980 193 L HN 0.182 nan 8.230 nan 0.000 0.448 194 R N -0.750 119.586 120.500 -0.273 0.000 2.189 194 R HA -0.041 4.313 4.340 0.024 0.000 0.218 194 R C 1.254 177.056 176.300 -0.830 0.000 1.074 194 R CA 1.219 56.954 56.100 -0.608 0.000 0.991 194 R CB 0.077 29.842 30.300 -0.891 0.000 0.883 194 R HN 0.320 nan 8.270 nan 0.000 0.457 195 F N -1.118 118.816 119.950 -0.027 0.000 2.729 195 F HA 0.366 4.884 4.527 -0.015 0.000 0.304 195 F C 0.857 176.627 175.800 -0.050 0.000 1.008 195 F CA -0.620 57.360 58.000 -0.034 0.000 1.188 195 F CB 0.152 39.133 39.000 -0.033 0.000 0.980 195 F HN -0.167 nan 8.300 nan 0.000 0.627 196 A N 0.664 123.545 122.820 0.101 0.000 2.316 196 A HA 0.261 4.595 4.320 0.024 0.000 0.284 196 A C 0.711 178.250 177.584 -0.075 0.000 1.115 196 A CA -0.307 51.728 52.037 -0.003 0.000 0.812 196 A CB 0.218 19.217 19.000 -0.002 0.000 1.064 196 A HN 0.249 nan 8.150 nan 0.000 0.489 197 D N 0.310 120.595 120.400 -0.193 0.000 2.234 197 D HA 0.229 4.883 4.640 0.024 0.000 0.205 197 D C 0.621 176.844 176.300 -0.128 0.000 0.962 197 D CA 1.732 55.614 54.000 -0.196 0.000 0.855 197 D CB 0.307 40.847 40.800 -0.434 0.000 0.951 197 D HN 0.675 nan 8.370 nan 0.000 0.500 198 A N 0.559 123.280 122.820 -0.165 0.000 2.594 198 A HA 0.581 4.915 4.320 0.024 0.000 0.295 198 A C -0.882 176.677 177.584 -0.041 0.000 1.071 198 A CA -0.807 51.202 52.037 -0.047 0.000 0.685 198 A CB 1.221 20.242 19.000 0.035 0.000 1.285 198 A HN 0.104 nan 8.150 nan 0.000 0.405 199 I N -0.799 119.764 120.570 -0.010 0.000 2.525 199 I HA 0.754 4.938 4.170 0.024 0.000 0.301 199 I C -0.819 175.294 176.117 -0.007 0.000 0.992 199 I CA -0.869 60.426 61.300 -0.009 0.000 1.162 199 I CB 1.565 39.561 38.000 -0.007 0.000 1.332 199 I HN 0.469 nan 8.210 nan 0.000 0.458 200 I N 5.347 125.910 120.570 -0.012 0.000 2.354 200 I HA 0.478 4.662 4.170 0.024 0.000 0.292 200 I C -0.693 175.418 176.117 -0.010 0.000 0.989 200 I CA -0.851 60.440 61.300 -0.014 0.000 1.188 200 I CB 1.878 39.861 38.000 -0.027 0.000 1.342 200 I HN 0.349 nan 8.210 nan 0.000 0.457 201 V N 5.414 125.325 119.914 -0.005 0.000 2.577 201 V HA 0.593 4.727 4.120 0.024 0.000 0.303 201 V C 0.440 176.537 176.094 0.006 0.000 1.042 201 V CA -0.306 61.985 62.300 -0.015 0.000 0.872 201 V CB 1.425 33.231 31.823 -0.029 0.000 0.998 201 V HN 0.968 nan 8.190 nan 0.000 0.423 202 G N 2.952 111.740 108.800 -0.020 0.000 2.583 202 G HA2 0.149 4.124 3.960 0.024 0.000 0.214 202 G HA3 0.149 4.124 3.960 0.024 0.000 0.214 202 G C 1.037 175.660 174.900 -0.462 0.000 2.072 202 G CA -0.164 44.946 45.100 0.018 0.000 0.745 202 G HN 0.534 nan 8.290 nan 0.000 0.762 203 R N 0.574 120.606 120.500 -0.780 0.000 2.140 203 R HA -0.116 4.238 4.340 0.024 0.000 0.250 203 R C 2.803 178.782 176.300 -0.536 0.000 1.150 203 R CA 1.792 57.284 56.100 -1.014 0.000 0.966 203 R CB -0.491 29.510 30.300 -0.499 0.000 0.869 203 R HN 0.308 nan 8.270 nan 0.000 0.445 204 S N 0.162 115.683 115.700 -0.300 0.000 2.440 204 S HA -0.109 4.375 4.470 0.024 0.000 0.240 204 S C 1.752 176.257 174.600 -0.159 0.000 1.014 204 S CA 1.041 59.133 58.200 -0.181 0.000 0.980 204 S CB -0.084 63.044 63.200 -0.120 0.000 0.775 204 S HN 0.271 nan 8.310 nan 0.000 0.499 205 I N -0.437 120.027 120.570 -0.177 0.000 3.132 205 I HA 0.009 4.193 4.170 0.024 0.000 0.255 205 I C 2.023 178.126 176.117 -0.025 0.000 1.118 205 I CA 0.409 61.660 61.300 -0.083 0.000 1.463 205 I CB -0.377 37.606 38.000 -0.027 0.000 1.356 205 I HN 0.347 nan 8.210 nan 0.000 0.463 206 Y N 1.011 121.306 120.300 -0.009 0.000 2.616 206 Y HA 0.135 4.699 4.550 0.024 0.000 0.296 206 Y C 1.597 177.500 175.900 0.005 0.000 1.154 206 Y CA 0.766 58.867 58.100 0.003 0.000 1.325 206 Y CB -0.801 37.666 38.460 0.011 0.000 1.007 206 Y HN 0.078 nan 8.280 nan 0.000 0.542 207 L N 0.372 121.551 121.223 -0.075 0.000 2.693 207 L HA 0.495 4.849 4.340 0.024 0.000 0.235 207 L C 1.134 177.992 176.870 -0.021 0.000 1.127 207 L CA -0.208 54.624 54.840 -0.014 0.000 0.914 207 L CB -0.096 41.889 42.059 -0.123 0.000 1.193 207 L HN 0.258 nan 8.230 nan 0.000 0.502 208 A N 0.617 123.418 122.820 -0.032 0.000 2.371 208 A HA 0.132 4.467 4.320 0.024 0.000 0.257 208 A C 0.791 178.377 177.584 0.002 0.000 1.089 208 A CA -0.071 51.951 52.037 -0.025 0.000 0.794 208 A CB 0.299 19.276 19.000 -0.039 0.000 1.029 208 A HN 0.416 nan 8.150 nan 0.000 0.488 209 D N 0.207 120.607 120.400 -0.000 0.000 2.310 209 D HA -0.121 4.534 4.640 0.024 0.000 0.212 209 D C 0.503 176.810 176.300 0.012 0.000 0.965 209 D CA 1.465 55.470 54.000 0.009 0.000 0.879 209 D CB -0.144 40.659 40.800 0.005 0.000 0.921 209 D HN 0.563 nan 8.370 nan 0.000 0.510 210 N N -0.226 118.477 118.700 0.004 0.000 2.675 210 N HA 0.114 4.868 4.740 0.024 0.000 0.254 210 N C -2.118 173.391 175.510 -0.002 0.000 1.224 210 N CA -1.522 51.532 53.050 0.007 0.000 0.777 210 N CB 1.303 39.792 38.487 0.003 0.000 1.256 210 N HN -0.212 nan 8.380 nan 0.000 0.531 211 P HA -0.174 nan 4.420 nan 0.000 0.216 211 P C 1.175 178.463 177.300 -0.020 0.000 1.150 211 P CA 1.088 64.190 63.100 0.004 0.000 0.837 211 P CB 0.334 32.058 31.700 0.040 0.000 0.786 212 A N 0.797 123.629 122.820 0.019 0.000 1.877 212 A HA -0.075 4.260 4.320 0.024 0.000 0.216 212 A C 2.569 180.096 177.584 -0.094 0.000 1.186 212 A CA 2.383 54.447 52.037 0.046 0.000 0.620 212 A CB -1.588 17.505 19.000 0.155 0.000 0.822 212 A HN 0.248 nan 8.150 nan 0.000 0.443 213 A N -0.277 122.514 122.820 -0.049 0.000 1.933 213 A HA 0.184 4.518 4.320 0.024 0.000 0.218 213 A C 2.487 179.998 177.584 -0.122 0.000 1.175 213 A CA 2.026 54.020 52.037 -0.071 0.000 0.628 213 A CB -0.956 18.026 19.000 -0.030 0.000 0.814 213 A HN 1.035 nan 8.150 nan 0.000 0.444 214 A N -0.052 122.702 122.820 -0.111 0.000 1.877 214 A HA 0.151 4.485 4.320 0.024 0.000 0.216 214 A C 2.519 179.999 177.584 -0.173 0.000 1.186 214 A CA 2.157 54.125 52.037 -0.115 0.000 0.620 214 A CB -1.046 17.902 19.000 -0.086 0.000 0.822 214 A HN 1.040 nan 8.150 nan 0.000 0.443 215 A N -0.265 122.405 122.820 -0.250 0.000 1.898 215 A HA 0.206 4.540 4.320 0.024 0.000 0.216 215 A C 2.503 179.778 177.584 -0.514 0.000 1.181 215 A CA 1.992 53.817 52.037 -0.353 0.000 0.620 215 A CB -1.008 17.749 19.000 -0.406 0.000 0.819 215 A HN 1.059 nan 8.150 nan 0.000 0.442 216 A N -0.425 121.983 122.820 -0.686 0.000 1.902 216 A HA 0.101 4.435 4.320 0.024 0.000 0.217 216 A C 2.384 179.840 177.584 -0.213 0.000 1.181 216 A CA 1.962 53.687 52.037 -0.520 0.000 0.623 216 A CB -1.328 17.486 19.000 -0.310 0.000 0.818 216 A HN 0.709 nan 8.150 nan 0.000 0.443 217 G N -0.117 108.582 108.800 -0.168 0.000 2.402 217 G HA2 -0.145 3.829 3.960 0.024 0.000 0.216 217 G HA3 -0.145 3.829 3.960 0.024 0.000 0.216 217 G C 1.524 176.373 174.900 -0.086 0.000 1.162 217 G CA 1.024 46.066 45.100 -0.097 0.000 0.777 217 G HN 0.473 nan 8.290 nan 0.000 0.539 218 I N 0.637 121.143 120.570 -0.107 0.000 2.179 218 I HA -0.156 4.028 4.170 0.024 0.000 0.242 218 I C 2.623 178.703 176.117 -0.061 0.000 1.088 218 I CA 0.970 62.222 61.300 -0.079 0.000 1.357 218 I CB -0.195 37.755 38.000 -0.084 0.000 1.051 218 I HN 0.147 nan 8.210 nan 0.000 0.409 219 I N 0.480 121.006 120.570 -0.074 0.000 2.394 219 I HA -0.249 3.935 4.170 0.024 0.000 0.251 219 I C 2.537 178.646 176.117 -0.015 0.000 1.136 219 I CA 1.101 62.384 61.300 -0.029 0.000 1.425 219 I CB -0.338 37.660 38.000 -0.003 0.000 1.079 219 I HN 0.243 nan 8.210 nan 0.000 0.425 220 E N 0.910 121.093 120.200 -0.027 0.000 2.150 220 E HA -0.212 4.153 4.350 0.024 0.000 0.193 220 E C 2.176 178.766 176.600 -0.016 0.000 0.985 220 E CA 1.505 57.897 56.400 -0.014 0.000 0.814 220 E CB -0.180 29.509 29.700 -0.019 0.000 0.752 220 E HN 0.216 nan 8.360 nan 0.000 0.466 221 S N -0.499 115.186 115.700 -0.024 0.000 2.474 221 S HA -0.041 4.444 4.470 0.024 0.000 0.235 221 S C 1.451 176.040 174.600 -0.019 0.000 0.997 221 S CA 0.909 59.096 58.200 -0.022 0.000 0.949 221 S CB -0.400 62.783 63.200 -0.028 0.000 0.766 221 S HN 0.505 nan 8.310 nan 0.000 0.517 222 I N -1.932 118.629 120.570 -0.016 0.000 3.707 222 I HA 0.439 4.623 4.170 0.024 0.000 0.330 222 I C -0.034 176.080 176.117 -0.005 0.000 1.572 222 I CA -0.867 60.425 61.300 -0.013 0.000 1.104 222 I CB 0.136 38.128 38.000 -0.013 0.000 1.240 222 I HN -0.140 nan 8.210 nan 0.000 0.475 223 K N 0.000 120.399 120.400 -0.002 0.000 2.780 223 K HA 0.000 4.334 4.320 0.024 0.000 0.191 223 K CA 0.000 56.290 56.287 0.005 0.000 0.838 223 K CB 0.000 32.504 32.500 0.006 0.000 1.064 223 K HN 0.000 nan 8.250 nan 0.000 0.543