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 3m2p_1_E DATA FIRST_RESID 0 DATA SEQUENCE SLKIAVTGGT GFLGQYVVES IKNDGNTPII LTRSIGXXXX XXYEYRVSDY DATA SEQUENCE TLEDLINQLN DVDAVVHLAA TRGSQGKISE FHDNEILTQN LYDACYENNI DATA SEQUENCE SNIVYASTIS AYSDETSLPW NEKELPLPDL XYGVSKLACE HIGNIYSRKK DATA SEQUENCE GLCIKNLRFA HLYGFNEKNN YXINRFFRQA FHXXXXXXXX XXXAKREFLY DATA SEQUENCE AKDAAKSVIY ALKQEKVSGT FNIGSGDALT NYEVANTINN AFGXXXXXXX DATA SEQUENCE XXXXXXXXIH SSYXDSSKAK ELLDFSTDYN FATAVEEIHL LXRG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.600 174.600 -0.001 0.000 1.055 0 S CA 0.000 58.200 58.200 -0.000 0.000 1.107 0 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 1 L N 3.368 124.589 121.223 -0.002 0.000 2.350 1 L HA 0.528 4.868 4.340 0.000 0.000 0.275 1 L C -0.103 176.767 176.870 -0.001 0.000 1.099 1 L CA 0.484 55.323 54.840 -0.003 0.000 0.808 1 L CB 1.098 43.153 42.059 -0.006 0.000 1.149 1 L HN 0.237 nan 8.230 nan 0.000 0.442 2 K N 4.952 125.352 120.400 -0.000 0.000 2.293 2 K HA 0.493 4.814 4.320 0.000 0.000 0.267 2 K C -1.015 175.584 176.600 -0.002 0.000 1.010 2 K CA -0.296 55.991 56.287 -0.000 0.000 0.875 2 K CB 1.202 33.703 32.500 0.002 0.000 1.106 2 K HN 0.469 nan 8.250 nan 0.000 0.450 3 I N 3.013 123.578 120.570 -0.008 0.000 2.405 3 I HA 0.178 4.348 4.170 0.000 0.000 0.280 3 I C 0.138 176.247 176.117 -0.014 0.000 1.027 3 I CA -0.646 60.650 61.300 -0.007 0.000 1.161 3 I CB 1.608 39.602 38.000 -0.010 0.000 1.300 3 I HN 0.565 nan 8.210 nan 0.000 0.463 4 A N 6.451 129.271 122.820 0.001 0.000 2.488 4 A HA 0.463 4.783 4.320 0.000 0.000 0.249 4 A C -0.088 177.504 177.584 0.013 0.000 1.083 4 A CA -0.084 51.954 52.037 0.002 0.000 0.768 4 A CB 0.314 19.327 19.000 0.021 0.000 1.017 4 A HN 0.485 nan 8.150 nan 0.000 0.496 5 V N 3.862 123.770 119.914 -0.009 0.000 2.284 5 V HA 0.160 4.280 4.120 0.000 0.000 0.274 5 V C 0.676 176.803 176.094 0.055 0.000 1.023 5 V CA -0.395 61.911 62.300 0.011 0.000 0.808 5 V CB 0.774 32.566 31.823 -0.050 0.000 1.035 5 V HN 0.958 nan 8.190 nan 0.000 0.445 6 T N 3.862 118.494 114.554 0.130 0.000 2.866 6 T HA 0.345 4.695 4.350 0.000 0.000 0.293 6 T C 1.269 176.069 174.700 0.166 0.000 1.005 6 T CA 1.853 64.077 62.100 0.205 0.000 1.162 6 T CB 0.205 69.235 68.868 0.270 0.000 0.968 6 T HN 1.399 nan 8.240 nan 0.000 0.530 7 G N 3.201 112.096 108.800 0.158 0.000 2.157 7 G HA2 -0.241 3.719 3.960 0.000 0.000 0.248 7 G HA3 -0.241 3.719 3.960 0.000 0.000 0.248 7 G C 1.178 176.117 174.900 0.064 0.000 0.979 7 G CA 0.356 45.521 45.100 0.107 0.000 0.650 7 G HN 1.105 nan 8.290 nan 0.000 0.529 8 G N -0.598 108.221 108.800 0.031 0.000 2.527 8 G HA2 0.082 4.043 3.960 0.000 0.000 0.219 8 G HA3 0.082 4.043 3.960 0.000 0.000 0.219 8 G C 1.417 176.308 174.900 -0.015 0.000 1.117 8 G CA 2.198 47.273 45.100 -0.042 0.000 0.759 8 G HN 0.601 nan 8.290 nan 0.000 0.556 9 T N 0.119 114.711 114.554 0.063 0.000 3.009 9 T HA 0.243 4.593 4.350 0.000 0.000 0.258 9 T C 1.772 176.532 174.700 0.100 0.000 1.063 9 T CA 0.400 62.567 62.100 0.112 0.000 1.139 9 T CB 0.046 69.011 68.868 0.162 0.000 0.890 9 T HN 0.350 nan 8.240 nan 0.000 0.471 10 G N 0.273 109.132 108.800 0.098 0.000 2.631 10 G HA2 0.282 4.242 3.960 0.000 0.000 0.271 10 G HA3 0.282 4.242 3.960 0.000 0.000 0.271 10 G C 0.578 175.570 174.900 0.152 0.000 1.302 10 G CA -0.468 44.709 45.100 0.129 0.000 1.002 10 G HN 0.178 nan 8.290 nan 0.000 0.519 11 F N 0.392 120.372 119.950 0.049 0.000 2.000 11 F HA -0.149 4.379 4.527 0.000 0.000 0.296 11 F C 2.400 178.262 175.800 0.103 0.000 1.159 11 F CA 2.223 60.265 58.000 0.071 0.000 1.183 11 F CB -0.574 38.459 39.000 0.056 0.000 0.959 11 F HN 0.243 nan 8.300 nan 0.000 0.490 12 L N 1.084 122.227 121.223 -0.133 0.000 2.083 12 L HA 0.060 4.400 4.340 0.000 0.000 0.209 12 L C 2.434 179.222 176.870 -0.137 0.000 1.083 12 L CA 2.168 56.839 54.840 -0.282 0.000 0.752 12 L CB -1.646 40.297 42.059 -0.193 0.000 0.899 12 L HN 0.315 nan 8.230 nan 0.000 0.433 13 G N -1.036 107.730 108.800 -0.057 0.000 2.547 13 G HA2 -0.371 3.589 3.960 0.000 0.000 0.221 13 G HA3 -0.371 3.589 3.960 0.000 0.000 0.221 13 G C 1.535 176.380 174.900 -0.091 0.000 1.140 13 G CA 1.111 46.181 45.100 -0.050 0.000 0.760 13 G HN 0.584 nan 8.290 nan 0.000 0.583 14 Q N -1.279 118.464 119.800 -0.095 0.000 2.230 14 Q HA 0.006 4.346 4.340 0.000 0.000 0.202 14 Q C 2.198 178.065 176.000 -0.222 0.000 0.963 14 Q CA 0.667 56.382 55.803 -0.147 0.000 0.866 14 Q CB -0.077 28.588 28.738 -0.121 0.000 0.931 14 Q HN 0.715 nan 8.270 nan 0.000 0.452 15 Y N -0.873 119.266 120.300 -0.269 0.000 2.184 15 Y HA -0.194 4.356 4.550 0.000 0.000 0.290 15 Y C 2.247 178.026 175.900 -0.201 0.000 1.129 15 Y CA 0.826 58.769 58.100 -0.261 0.000 1.144 15 Y CB -0.050 38.184 38.460 -0.377 0.000 0.995 15 Y HN -0.108 nan 8.280 nan 0.000 0.513 16 V N -1.011 118.880 119.914 -0.040 0.000 2.332 16 V HA -0.283 3.837 4.120 0.000 0.000 0.248 16 V C 2.175 178.210 176.094 -0.098 0.000 1.055 16 V CA 1.576 63.841 62.300 -0.059 0.000 1.038 16 V CB -0.875 30.914 31.823 -0.057 0.000 0.651 16 V HN 0.232 nan 8.190 nan 0.000 0.450 17 V N -0.164 119.645 119.914 -0.175 0.000 2.295 17 V HA -0.277 3.843 4.120 0.000 0.000 0.246 17 V C 2.576 178.518 176.094 -0.253 0.000 1.049 17 V CA 2.325 64.441 62.300 -0.308 0.000 1.024 17 V CB -0.566 30.938 31.823 -0.532 0.000 0.648 17 V HN 0.570 nan 8.190 nan 0.000 0.447 18 E N 0.431 120.530 120.200 -0.169 0.000 2.077 18 E HA -0.170 4.180 4.350 0.000 0.000 0.193 18 E C 2.343 178.934 176.600 -0.014 0.000 0.989 18 E CA 1.812 58.180 56.400 -0.053 0.000 0.800 18 E CB -0.363 29.289 29.700 -0.080 0.000 0.746 18 E HN 0.543 nan 8.360 nan 0.000 0.452 19 S N -0.405 115.284 115.700 -0.017 0.000 2.423 19 S HA -0.025 4.445 4.470 0.000 0.000 0.231 19 S C 1.903 176.511 174.600 0.013 0.000 1.014 19 S CA 0.761 58.973 58.200 0.019 0.000 0.965 19 S CB -0.184 63.040 63.200 0.040 0.000 0.785 19 S HN 0.258 nan 8.310 nan 0.000 0.495 20 I N 1.362 121.921 120.570 -0.018 0.000 2.202 20 I HA -0.180 3.990 4.170 0.000 0.000 0.242 20 I C 2.526 178.644 176.117 0.002 0.000 1.091 20 I CA 1.144 62.433 61.300 -0.018 0.000 1.368 20 I CB -0.244 37.726 38.000 -0.050 0.000 1.058 20 I HN 0.209 nan 8.210 nan 0.000 0.410 21 K N 1.054 121.462 120.400 0.014 0.000 2.009 21 K HA -0.227 4.093 4.320 0.000 0.000 0.210 21 K C 1.779 178.409 176.600 0.049 0.000 1.049 21 K CA 1.920 58.245 56.287 0.064 0.000 0.929 21 K CB -0.090 32.506 32.500 0.160 0.000 0.714 21 K HN 0.228 nan 8.250 nan 0.000 0.440 22 N N 1.169 119.895 118.700 0.044 0.000 2.519 22 N HA -0.143 4.597 4.740 0.000 0.000 0.186 22 N C 0.825 176.353 175.510 0.030 0.000 1.062 22 N CA 1.119 54.192 53.050 0.038 0.000 0.910 22 N CB -0.171 38.341 38.487 0.041 0.000 0.958 22 N HN 0.341 nan 8.380 nan 0.000 0.445 23 D N -1.137 119.277 120.400 0.024 0.000 2.350 23 D HA 0.126 4.766 4.640 0.000 0.000 0.213 23 D C 1.125 177.428 176.300 0.006 0.000 1.031 23 D CA 0.610 54.618 54.000 0.013 0.000 0.861 23 D CB 0.089 40.894 40.800 0.008 0.000 0.926 23 D HN 0.240 nan 8.370 nan 0.000 0.520 24 G N -0.056 108.751 108.800 0.012 0.000 2.179 24 G HA2 -0.222 3.738 3.960 0.000 0.000 0.220 24 G HA3 -0.222 3.738 3.960 0.000 0.000 0.220 24 G C 0.205 175.111 174.900 0.009 0.000 0.990 24 G CA -0.163 44.943 45.100 0.009 0.000 0.646 24 G HN 0.281 nan 8.290 nan 0.000 0.517 25 N N 0.046 118.751 118.700 0.008 0.000 2.518 25 N HA 0.667 5.407 4.740 0.000 0.000 0.284 25 N C -0.552 174.966 175.510 0.014 0.000 1.230 25 N CA -0.058 52.995 53.050 0.006 0.000 0.941 25 N CB 1.094 39.579 38.487 -0.003 0.000 1.219 25 N HN 0.023 nan 8.380 nan 0.000 0.560 26 T N 2.397 116.957 114.554 0.010 0.000 2.801 26 T HA 0.416 4.766 4.350 0.000 0.000 0.306 26 T C -2.488 172.208 174.700 -0.006 0.000 1.020 26 T CA -1.118 60.994 62.100 0.019 0.000 0.948 26 T CB 1.305 70.186 68.868 0.023 0.000 0.962 26 T HN 0.232 nan 8.240 nan 0.000 0.465 27 P HA 0.362 nan 4.420 nan 0.000 0.271 27 P C -0.604 176.635 177.300 -0.101 0.000 1.218 27 P CA -0.342 62.694 63.100 -0.107 0.000 0.780 27 P CB 0.625 32.178 31.700 -0.246 0.000 0.901 28 I N 3.200 123.698 120.570 -0.120 0.000 2.540 28 I HA 0.217 4.387 4.170 0.000 0.000 0.280 28 I C -0.433 175.592 176.117 -0.154 0.000 1.083 28 I CA -0.720 60.513 61.300 -0.112 0.000 1.080 28 I CB 1.237 39.209 38.000 -0.047 0.000 1.205 28 I HN 0.149 nan 8.210 nan 0.000 0.459 29 I N 6.587 126.981 120.570 -0.292 0.000 2.406 29 I HA 0.034 4.204 4.170 0.000 0.000 0.293 29 I C 0.020 176.063 176.117 -0.123 0.000 1.101 29 I CA 0.022 61.141 61.300 -0.302 0.000 1.334 29 I CB 0.115 37.710 38.000 -0.675 0.000 1.421 29 I HN 0.306 nan 8.210 nan 0.000 0.513 30 L N 6.482 127.693 121.223 -0.021 0.000 2.367 30 L HA 0.414 4.754 4.340 0.000 0.000 0.275 30 L C 0.478 177.403 176.870 0.093 0.000 1.129 30 L CA 0.557 55.415 54.840 0.029 0.000 0.839 30 L CB 0.845 42.950 42.059 0.077 0.000 1.133 30 L HN 0.636 nan 8.230 nan 0.000 0.453 31 T N 3.379 117.960 114.554 0.046 0.000 2.923 31 T HA 0.334 4.684 4.350 0.000 0.000 0.311 31 T C 1.043 175.744 174.700 0.001 0.000 1.183 31 T CA -0.654 61.511 62.100 0.109 0.000 1.020 31 T CB 1.077 70.057 68.868 0.186 0.000 1.165 31 T HN 0.589 nan 8.240 nan 0.000 0.482 32 R N 1.396 121.947 120.500 0.086 0.000 2.096 32 R HA 0.048 4.388 4.340 0.000 0.000 0.235 32 R C 0.685 176.995 176.300 0.016 0.000 1.127 32 R CA 1.327 57.454 56.100 0.044 0.000 0.968 32 R CB -0.398 29.995 30.300 0.156 0.000 0.861 32 R HN 0.840 nan 8.270 nan 0.000 0.440 33 S N -1.211 114.515 115.700 0.043 0.000 2.565 33 S HA 0.462 4.932 4.470 0.000 0.000 0.274 33 S C -0.769 173.850 174.600 0.031 0.000 1.144 33 S CA -1.056 57.160 58.200 0.027 0.000 0.849 33 S CB 1.422 64.636 63.200 0.023 0.000 1.103 33 S HN 0.045 nan 8.310 nan 0.000 0.455 34 I N 1.943 122.515 120.570 0.003 0.000 2.474 34 I HA 0.651 4.821 4.170 0.000 0.000 0.294 34 I C 1.074 177.165 176.117 -0.044 0.000 1.005 34 I CA -0.843 60.433 61.300 -0.040 0.000 1.113 34 I CB 1.884 39.832 38.000 -0.086 0.000 1.289 34 I HN 0.938 nan 8.210 nan 0.000 0.436 43 E N 0.630 120.945 120.200 0.191 0.000 2.266 43 E HA 0.502 4.852 4.350 0.000 0.000 0.277 43 E C -1.856 174.772 176.600 0.047 0.000 1.018 43 E CA -0.422 56.070 56.400 0.153 0.000 0.840 43 E CB 0.791 30.538 29.700 0.079 0.000 1.082 43 E HN 0.501 nan 8.360 nan 0.000 0.395 44 Y N 2.027 122.361 120.300 0.058 0.000 2.446 44 Y HA 0.456 5.006 4.550 0.000 0.000 0.345 44 Y C -0.177 175.733 175.900 0.016 0.000 0.984 44 Y CA -0.819 57.305 58.100 0.040 0.000 1.058 44 Y CB 1.889 40.375 38.460 0.042 0.000 1.220 44 Y HN 0.369 nan 8.280 nan 0.000 0.455 45 R N 1.855 122.427 120.500 0.119 0.000 2.476 45 R HA 0.541 4.881 4.340 0.000 0.000 0.305 45 R C -1.528 174.784 176.300 0.019 0.000 0.965 45 R CA -0.969 55.164 56.100 0.054 0.000 0.867 45 R CB 2.207 32.513 30.300 0.011 0.000 1.176 45 R HN 0.391 nan 8.270 nan 0.000 0.447 46 V N 2.269 122.187 119.914 0.006 0.000 2.555 46 V HA 0.155 4.275 4.120 0.000 0.000 0.286 46 V C 0.250 176.273 176.094 -0.117 0.000 1.044 46 V CA 0.439 62.714 62.300 -0.041 0.000 1.026 46 V CB 1.406 33.216 31.823 -0.021 0.000 0.981 46 V HN 0.745 nan 8.190 nan 0.000 0.480 47 S N 1.977 117.533 115.700 -0.241 0.000 2.570 47 S HA 0.466 4.937 4.470 0.000 0.000 0.286 47 S C 0.024 174.408 174.600 -0.361 0.000 1.099 47 S CA -0.603 57.386 58.200 -0.350 0.000 0.913 47 S CB 1.716 64.566 63.200 -0.585 0.000 1.085 47 S HN 0.933 nan 8.310 nan 0.000 0.480 48 D N 1.250 121.522 120.400 -0.213 0.000 2.368 48 D HA 0.105 4.745 4.640 0.000 0.000 0.218 48 D C -0.041 176.275 176.300 0.027 0.000 1.112 48 D CA -0.162 53.790 54.000 -0.081 0.000 0.834 48 D CB -0.578 40.211 40.800 -0.018 0.000 0.953 48 D HN 0.533 nan 8.370 nan 0.000 0.505 49 Y N 0.081 120.383 120.300 0.004 0.000 4.469 49 Y HA -0.309 4.241 4.550 0.000 0.000 0.220 49 Y C 0.743 176.634 175.900 -0.015 0.000 1.078 49 Y CA 0.679 58.773 58.100 -0.010 0.000 1.881 49 Y CB -2.886 35.571 38.460 -0.006 0.000 1.608 49 Y HN 0.320 nan 8.280 nan 0.000 0.634 50 T N -2.338 112.273 114.554 0.094 0.000 2.899 50 T HA 0.323 4.673 4.350 0.000 0.000 0.295 50 T C 1.368 176.095 174.700 0.045 0.000 1.033 50 T CA -0.290 61.844 62.100 0.058 0.000 1.084 50 T CB 1.452 70.341 68.868 0.034 0.000 0.979 50 T HN 0.330 nan 8.240 nan 0.000 0.532 51 L N 0.742 121.988 121.223 0.038 0.000 1.971 51 L HA -0.151 4.189 4.340 0.000 0.000 0.215 51 L C 2.731 179.622 176.870 0.035 0.000 1.072 51 L CA 1.989 56.851 54.840 0.037 0.000 0.758 51 L CB -0.561 41.522 42.059 0.040 0.000 0.889 51 L HN 0.770 nan 8.230 nan 0.000 0.433 52 E N -0.000 120.217 120.200 0.029 0.000 2.049 52 E HA -0.307 4.043 4.350 0.000 0.000 0.198 52 E C 1.755 178.364 176.600 0.015 0.000 1.007 52 E CA 1.889 58.303 56.400 0.024 0.000 0.809 52 E CB -0.607 29.105 29.700 0.019 0.000 0.749 52 E HN 0.588 nan 8.360 nan 0.000 0.450 53 D N 0.412 120.816 120.400 0.007 0.000 2.116 53 D HA -0.144 4.497 4.640 0.000 0.000 0.193 53 D C 2.156 178.448 176.300 -0.012 0.000 0.998 53 D CA 1.009 55.003 54.000 -0.010 0.000 0.836 53 D CB -0.194 40.589 40.800 -0.028 0.000 0.951 53 D HN 0.080 nan 8.370 nan 0.000 0.449 54 L N -0.005 121.219 121.223 0.001 0.000 2.093 54 L HA -0.109 4.231 4.340 0.000 0.000 0.208 54 L C 2.582 179.464 176.870 0.019 0.000 1.085 54 L CA 0.551 55.397 54.840 0.010 0.000 0.755 54 L CB -0.348 41.735 42.059 0.040 0.000 0.904 54 L HN 0.191 nan 8.230 nan 0.000 0.435 55 I N 0.190 120.777 120.570 0.028 0.000 2.194 55 I HA -0.377 3.794 4.170 0.000 0.000 0.246 55 I C 2.003 178.131 176.117 0.019 0.000 1.093 55 I CA 1.877 63.196 61.300 0.032 0.000 1.355 55 I CB -0.423 37.599 38.000 0.037 0.000 1.046 55 I HN 0.380 nan 8.210 nan 0.000 0.413 56 N N -0.012 118.695 118.700 0.011 0.000 2.080 56 N HA -0.186 4.555 4.740 0.000 0.000 0.189 56 N C 1.696 177.206 175.510 0.001 0.000 1.036 56 N CA 0.850 53.903 53.050 0.005 0.000 0.846 56 N CB -0.032 38.455 38.487 0.001 0.000 1.015 56 N HN 0.266 nan 8.380 nan 0.000 0.423 57 Q N 0.274 120.071 119.800 -0.006 0.000 2.439 57 Q HA -0.006 4.334 4.340 0.000 0.000 0.211 57 Q C 0.914 176.915 176.000 0.001 0.000 0.978 57 Q CA 0.814 56.611 55.803 -0.010 0.000 0.897 57 Q CB 0.005 28.725 28.738 -0.030 0.000 0.956 57 Q HN 0.502 nan 8.270 nan 0.000 0.483 58 L N 1.506 122.734 121.223 0.008 0.000 2.965 58 L HA 0.114 4.454 4.340 0.000 0.000 0.254 58 L C 0.834 177.711 176.870 0.012 0.000 1.220 58 L CA -0.186 54.663 54.840 0.015 0.000 1.023 58 L CB 0.087 42.161 42.059 0.026 0.000 1.355 58 L HN 0.128 nan 8.230 nan 0.000 0.545 59 N N -0.846 117.859 118.700 0.008 0.000 2.383 59 N HA -0.087 4.653 4.740 0.000 0.000 0.192 59 N C 0.456 175.968 175.510 0.003 0.000 1.141 59 N CA 0.363 53.416 53.050 0.005 0.000 0.851 59 N CB -0.003 38.486 38.487 0.004 0.000 0.976 59 N HN 0.330 nan 8.380 nan 0.000 0.465 60 D N -1.029 119.373 120.400 0.004 0.000 2.563 60 D HA 0.141 4.781 4.640 0.000 0.000 0.237 60 D C -0.556 175.747 176.300 0.004 0.000 1.282 60 D CA -0.528 53.474 54.000 0.003 0.000 0.816 60 D CB -0.129 40.673 40.800 0.004 0.000 1.066 60 D HN -0.074 nan 8.370 nan 0.000 0.501 61 V N 0.924 120.841 119.914 0.005 0.000 2.547 61 V HA 0.234 4.354 4.120 0.000 0.000 0.299 61 V C 0.605 176.704 176.094 0.007 0.000 1.040 61 V CA -0.530 61.775 62.300 0.007 0.000 0.913 61 V CB 2.283 34.113 31.823 0.012 0.000 0.992 61 V HN -0.005 nan 8.190 nan 0.000 0.449 62 D N 2.048 122.452 120.400 0.006 0.000 2.369 62 D HA 0.260 4.900 4.640 0.000 0.000 0.231 62 D C 0.540 176.847 176.300 0.010 0.000 0.967 62 D CA 1.030 55.033 54.000 0.005 0.000 0.905 62 D CB 0.939 41.740 40.800 0.001 0.000 1.044 62 D HN 0.626 nan 8.370 nan 0.000 0.487 63 A N 0.312 123.140 122.820 0.014 0.000 2.437 63 A HA 0.647 4.967 4.320 0.000 0.000 0.288 63 A C -1.132 176.474 177.584 0.037 0.000 1.201 63 A CA -0.458 51.593 52.037 0.024 0.000 0.795 63 A CB 2.158 21.169 19.000 0.019 0.000 1.359 63 A HN -0.057 nan 8.150 nan 0.000 0.435 64 V N 0.225 120.173 119.914 0.057 0.000 2.686 64 V HA 0.459 4.579 4.120 0.000 0.000 0.306 64 V C -1.079 175.082 176.094 0.111 0.000 1.065 64 V CA -0.430 61.921 62.300 0.084 0.000 0.894 64 V CB 1.899 33.787 31.823 0.108 0.000 1.004 64 V HN 0.687 nan 8.190 nan 0.000 0.424 65 V N 4.440 124.420 119.914 0.110 0.000 2.334 65 V HA 0.366 4.486 4.120 0.000 0.000 0.281 65 V C -0.023 176.190 176.094 0.198 0.000 1.016 65 V CA -0.536 61.842 62.300 0.130 0.000 0.832 65 V CB 1.100 32.966 31.823 0.071 0.000 0.999 65 V HN 0.915 nan 8.190 nan 0.000 0.439 66 H N 6.013 125.162 119.070 0.131 0.000 2.741 66 H HA 0.442 4.998 4.556 0.000 0.000 0.282 66 H C 0.009 175.376 175.328 0.065 0.000 1.122 66 H CA -0.608 55.528 56.048 0.147 0.000 1.293 66 H CB 0.930 30.866 29.762 0.289 0.000 1.415 66 H HN 0.664 nan 8.280 nan 0.000 0.472 67 L N 3.831 125.084 121.223 0.050 0.000 2.781 67 L HA 0.356 4.696 4.340 0.000 0.000 0.245 67 L C 1.189 178.024 176.870 -0.058 0.000 1.118 67 L CA -0.216 54.573 54.840 -0.085 0.000 0.918 67 L CB 0.248 42.298 42.059 -0.014 0.000 1.246 67 L HN 0.480 nan 8.230 nan 0.000 0.526 68 A N 1.597 124.447 122.820 0.050 0.000 2.553 68 A HA 0.515 4.836 4.320 0.000 0.000 0.258 68 A C 0.387 177.972 177.584 0.002 0.000 1.069 68 A CA 0.817 52.881 52.037 0.045 0.000 0.767 68 A CB -0.320 18.693 19.000 0.022 0.000 0.997 68 A HN 0.385 nan 8.150 nan 0.000 0.512 69 A N 2.719 125.558 122.820 0.032 0.000 2.602 69 A HA 0.880 5.200 4.320 0.000 0.000 0.290 69 A C -0.205 177.448 177.584 0.116 0.000 1.114 69 A CA -0.401 51.682 52.037 0.077 0.000 0.683 69 A CB 1.039 20.090 19.000 0.085 0.000 1.281 69 A HN 0.939 nan 8.150 nan 0.000 0.416 70 T N 0.328 114.994 114.554 0.186 0.000 2.887 70 T HA 0.515 4.866 4.350 0.000 0.000 0.288 70 T C 0.601 175.495 174.700 0.323 0.000 1.021 70 T CA -0.709 61.478 62.100 0.146 0.000 1.000 70 T CB 1.788 70.653 68.868 -0.005 0.000 1.034 70 T HN 0.537 nan 8.240 nan 0.000 0.467 71 R N 0.731 121.338 120.500 0.179 0.000 2.254 71 R HA 0.291 4.631 4.340 0.000 0.000 0.193 71 R C 0.912 177.332 176.300 0.201 0.000 0.929 71 R CA 0.504 56.712 56.100 0.181 0.000 1.038 71 R CB 0.105 30.386 30.300 -0.032 0.000 1.009 71 R HN 1.082 nan 8.270 nan 0.000 0.512 72 G N 1.473 110.255 108.800 -0.031 0.000 3.413 72 G HA2 -0.241 3.719 3.960 0.000 0.000 0.556 72 G HA3 -0.241 3.719 3.960 0.000 0.000 0.556 72 G C 0.629 175.523 174.900 -0.011 0.000 0.870 72 G CA 0.358 45.345 45.100 -0.187 0.000 0.729 72 G HN 0.306 nan 8.290 nan 0.000 0.428 73 S N 1.321 116.998 115.700 -0.038 0.000 2.395 73 S HA -0.044 4.426 4.470 0.000 0.000 0.225 73 S C 1.711 176.322 174.600 0.017 0.000 1.027 73 S CA 1.408 59.611 58.200 0.006 0.000 0.965 73 S CB 0.042 63.237 63.200 -0.008 0.000 0.812 73 S HN 0.686 nan 8.310 nan 0.000 0.482 74 Q N 0.784 120.581 119.800 -0.006 0.000 2.403 74 Q HA 0.200 4.540 4.340 0.000 0.000 0.203 74 Q C 1.189 177.212 176.000 0.039 0.000 0.932 74 Q CA 0.552 56.360 55.803 0.008 0.000 0.945 74 Q CB 0.078 28.808 28.738 -0.014 0.000 1.045 74 Q HN 0.804 nan 8.270 nan 0.000 0.511 75 G N 1.993 110.842 108.800 0.082 0.000 2.198 75 G HA2 -0.273 3.688 3.960 0.000 0.000 0.260 75 G HA3 -0.273 3.688 3.960 0.000 0.000 0.260 75 G C -0.083 174.889 174.900 0.120 0.000 1.025 75 G CA 0.397 45.570 45.100 0.122 0.000 0.769 75 G HN 0.170 nan 8.290 nan 0.000 0.507 76 K N -0.801 119.662 120.400 0.105 0.000 2.164 76 K HA 0.528 4.848 4.320 0.000 0.000 0.258 76 K C 1.113 177.790 176.600 0.129 0.000 0.951 76 K CA -1.014 55.315 56.287 0.070 0.000 0.844 76 K CB 1.732 34.233 32.500 0.001 0.000 1.099 76 K HN 0.010 nan 8.250 nan 0.000 0.435 77 I N 2.420 123.040 120.570 0.082 0.000 2.394 77 I HA -0.257 3.913 4.170 0.000 0.000 0.251 77 I C 2.092 178.029 176.117 -0.300 0.000 1.136 77 I CA 1.642 62.976 61.300 0.057 0.000 1.425 77 I CB -0.144 37.864 38.000 0.013 0.000 1.079 77 I HN 0.738 nan 8.210 nan 0.000 0.425 78 S N -0.511 114.983 115.700 -0.343 0.000 2.440 78 S HA -0.216 4.254 4.470 0.000 0.000 0.238 78 S C 1.809 176.214 174.600 -0.325 0.000 1.010 78 S CA 1.202 59.132 58.200 -0.450 0.000 0.972 78 S CB -0.816 62.349 63.200 -0.059 0.000 0.774 78 S HN 0.601 nan 8.310 nan 0.000 0.501 79 E N 0.110 120.119 120.200 -0.319 0.000 2.333 79 E HA -0.054 4.296 4.350 0.000 0.000 0.198 79 E C 0.578 176.796 176.600 -0.636 0.000 1.007 79 E CA 1.029 57.130 56.400 -0.499 0.000 0.845 79 E CB -0.199 29.078 29.700 -0.704 0.000 0.766 79 E HN 0.781 nan 8.360 nan 0.000 0.507 80 F N -1.423 118.429 119.950 -0.163 0.000 2.678 80 F HA 0.137 4.664 4.527 0.000 0.000 0.305 80 F C 1.724 177.516 175.800 -0.014 0.000 1.090 80 F CA -0.173 57.778 58.000 -0.082 0.000 1.272 80 F CB 0.298 39.251 39.000 -0.078 0.000 1.060 80 F HN -0.013 nan 8.300 nan 0.000 0.576 81 H N 0.292 119.430 119.070 0.114 0.000 2.421 81 H HA -0.108 4.448 4.556 0.000 0.000 0.298 81 H C 1.426 176.772 175.328 0.030 0.000 1.087 81 H CA 1.345 57.431 56.048 0.063 0.000 1.330 81 H CB -0.253 29.534 29.762 0.041 0.000 1.388 81 H HN 0.187 nan 8.280 nan 0.000 0.526 82 D N 0.243 120.720 120.400 0.127 0.000 2.178 82 D HA -0.103 4.537 4.640 0.000 0.000 0.202 82 D C 1.832 178.151 176.300 0.032 0.000 0.974 82 D CA 0.678 54.713 54.000 0.059 0.000 0.841 82 D CB -0.353 40.464 40.800 0.028 0.000 0.953 82 D HN 0.431 nan 8.370 nan 0.000 0.478 83 N N 0.308 119.044 118.700 0.060 0.000 2.223 83 N HA -0.112 4.628 4.740 0.000 0.000 0.185 83 N C 1.555 177.087 175.510 0.036 0.000 1.016 83 N CA 0.764 53.847 53.050 0.055 0.000 0.863 83 N CB 0.180 38.740 38.487 0.121 0.000 0.983 83 N HN 0.250 nan 8.380 nan 0.000 0.429 84 E N 0.269 120.504 120.200 0.058 0.000 2.112 84 E HA -0.044 4.306 4.350 0.000 0.000 0.190 84 E C 1.792 178.368 176.600 -0.041 0.000 0.979 84 E CA 0.570 56.978 56.400 0.014 0.000 0.814 84 E CB 0.131 29.872 29.700 0.069 0.000 0.762 84 E HN 0.394 nan 8.360 nan 0.000 0.460 85 I N 1.241 121.800 120.570 -0.019 0.000 2.252 85 I HA -0.247 3.923 4.170 0.000 0.000 0.245 85 I C 2.609 178.673 176.117 -0.088 0.000 1.102 85 I CA 0.798 62.073 61.300 -0.042 0.000 1.385 85 I CB -0.216 37.776 38.000 -0.012 0.000 1.064 85 I HN 0.163 nan 8.210 nan 0.000 0.414 86 L N 0.200 121.363 121.223 -0.100 0.000 2.093 86 L HA -0.174 4.167 4.340 0.000 0.000 0.208 86 L C 2.484 179.179 176.870 -0.293 0.000 1.085 86 L CA 1.719 56.457 54.840 -0.170 0.000 0.755 86 L CB -0.465 41.450 42.059 -0.240 0.000 0.904 86 L HN 0.123 nan 8.230 nan 0.000 0.435 87 T N -0.590 113.785 114.554 -0.299 0.000 2.746 87 T HA -0.266 4.084 4.350 0.000 0.000 0.267 87 T C 1.769 175.971 174.700 -0.831 0.000 1.039 87 T CA 1.873 63.617 62.100 -0.593 0.000 1.142 87 T CB -0.177 68.479 68.868 -0.354 0.000 0.866 87 T HN 0.502 nan 8.240 nan 0.000 0.444 88 Q N 0.840 120.365 119.800 -0.459 0.000 2.079 88 Q HA -0.083 4.258 4.340 0.000 0.000 0.200 88 Q C 2.088 177.915 176.000 -0.288 0.000 0.974 88 Q CA 1.455 57.034 55.803 -0.374 0.000 0.840 88 Q CB -0.154 28.504 28.738 -0.133 0.000 0.898 88 Q HN 0.625 nan 8.270 nan 0.000 0.430 89 N N -0.052 118.531 118.700 -0.195 0.000 2.120 89 N HA -0.172 4.568 4.740 0.000 0.000 0.188 89 N C 1.772 177.219 175.510 -0.105 0.000 1.024 89 N CA 0.880 53.875 53.050 -0.092 0.000 0.852 89 N CB -0.086 38.379 38.487 -0.038 0.000 1.003 89 N HN 0.151 nan 8.380 nan 0.000 0.424 90 L N 0.617 121.708 121.223 -0.221 0.000 2.042 90 L HA -0.202 4.138 4.340 0.000 0.000 0.210 90 L C 1.633 178.470 176.870 -0.055 0.000 1.076 90 L CA 1.686 56.409 54.840 -0.194 0.000 0.749 90 L CB -0.692 41.111 42.059 -0.428 0.000 0.893 90 L HN 0.201 nan 8.230 nan 0.000 0.432 91 Y N -0.415 119.721 120.300 -0.272 0.000 2.200 91 Y HA -0.158 4.392 4.550 0.000 0.000 0.290 91 Y C 2.547 178.371 175.900 -0.127 0.000 1.137 91 Y CA 0.786 58.685 58.100 -0.335 0.000 1.163 91 Y CB -1.259 36.709 38.460 -0.820 0.000 0.988 91 Y HN 0.242 nan 8.280 nan 0.000 0.518 92 D N -0.177 120.264 120.400 0.068 0.000 2.190 92 D HA -0.178 4.462 4.640 0.000 0.000 0.200 92 D C 2.193 178.627 176.300 0.224 0.000 0.992 92 D CA 1.508 55.648 54.000 0.234 0.000 0.854 92 D CB -0.269 40.628 40.800 0.162 0.000 0.936 92 D HN 0.333 nan 8.370 nan 0.000 0.462 93 A N -0.205 122.699 122.820 0.140 0.000 1.935 93 A HA -0.091 4.229 4.320 0.000 0.000 0.214 93 A C 2.499 180.159 177.584 0.127 0.000 1.178 93 A CA 0.797 52.904 52.037 0.117 0.000 0.640 93 A CB -0.695 18.346 19.000 0.069 0.000 0.825 93 A HN 0.339 nan 8.150 nan 0.000 0.447 94 C N -1.854 117.532 119.300 0.142 0.000 2.413 94 C HA -0.147 4.313 4.460 0.000 0.000 0.277 94 C C 2.468 177.543 174.990 0.142 0.000 1.265 94 C CA 1.155 60.248 59.018 0.125 0.000 1.752 94 C CB -1.637 26.180 27.740 0.130 0.000 1.998 94 C HN 0.721 nan 8.230 nan 0.000 0.489 95 Y N 1.974 122.329 120.300 0.092 0.000 2.163 95 Y HA -0.142 4.408 4.550 0.000 0.000 0.288 95 Y C 2.462 178.399 175.900 0.063 0.000 1.136 95 Y CA 1.741 59.896 58.100 0.091 0.000 1.147 95 Y CB -0.318 38.228 38.460 0.145 0.000 0.987 95 Y HN 0.251 nan 8.280 nan 0.000 0.509 96 E N 0.108 120.391 120.200 0.137 0.000 2.204 96 E HA -0.180 4.170 4.350 0.000 0.000 0.195 96 E C 1.191 177.768 176.600 -0.038 0.000 0.990 96 E CA 0.919 57.340 56.400 0.035 0.000 0.821 96 E CB -0.298 29.461 29.700 0.098 0.000 0.750 96 E HN 0.588 nan 8.360 nan 0.000 0.477 97 N N 0.398 119.088 118.700 -0.017 0.000 2.280 97 N HA 0.003 4.743 4.740 0.000 0.000 0.192 97 N C -0.305 175.177 175.510 -0.047 0.000 1.109 97 N CA -0.004 53.033 53.050 -0.021 0.000 0.855 97 N CB 0.217 38.710 38.487 0.009 0.000 0.974 97 N HN 0.160 nan 8.380 nan 0.000 0.482 98 N N 0.216 118.858 118.700 -0.097 0.000 2.747 98 N HA -0.158 4.582 4.740 0.000 0.000 0.249 98 N C -1.100 174.386 175.510 -0.040 0.000 1.107 98 N CA 0.208 53.199 53.050 -0.099 0.000 0.707 98 N CB -0.889 37.547 38.487 -0.084 0.000 1.054 98 N HN 0.258 nan 8.380 nan 0.000 0.555 99 I N 0.440 121.005 120.570 -0.008 0.000 2.315 99 I HA 0.143 4.313 4.170 0.000 0.000 0.291 99 I C 1.351 177.484 176.117 0.027 0.000 1.006 99 I CA -0.110 61.199 61.300 0.014 0.000 1.265 99 I CB 1.506 39.524 38.000 0.030 0.000 1.387 99 I HN 0.208 nan 8.210 nan 0.000 0.475 100 S N 3.735 119.446 115.700 0.017 0.000 2.564 100 S HA 0.035 4.505 4.470 0.000 0.000 0.231 100 S C 0.772 175.378 174.600 0.010 0.000 1.067 100 S CA -0.248 57.964 58.200 0.020 0.000 0.908 100 S CB -0.106 63.105 63.200 0.018 0.000 0.809 100 S HN 0.698 nan 8.310 nan 0.000 0.491 101 N N 1.234 119.942 118.700 0.013 0.000 2.421 101 N HA 0.351 5.092 4.740 0.000 0.000 0.260 101 N C -1.232 174.292 175.510 0.023 0.000 1.173 101 N CA -0.125 52.933 53.050 0.014 0.000 0.960 101 N CB 0.121 38.615 38.487 0.010 0.000 1.273 101 N HN 0.430 nan 8.380 nan 0.000 0.497 102 I N 2.465 123.048 120.570 0.021 0.000 2.689 102 I HA 0.399 4.570 4.170 0.000 0.000 0.299 102 I C -0.631 175.530 176.117 0.074 0.000 1.059 102 I CA -1.055 60.274 61.300 0.048 0.000 1.055 102 I CB 2.301 40.302 38.000 0.002 0.000 1.243 102 I HN 0.053 nan 8.210 nan 0.000 0.425 103 V N 4.486 124.475 119.914 0.126 0.000 2.577 103 V HA 0.351 4.471 4.120 0.000 0.000 0.303 103 V C -1.478 174.751 176.094 0.224 0.000 1.042 103 V CA -0.723 61.655 62.300 0.130 0.000 0.872 103 V CB 2.000 33.870 31.823 0.078 0.000 0.998 103 V HN 0.553 nan 8.190 nan 0.000 0.423 104 Y N 3.819 124.160 120.300 0.068 0.000 2.364 104 Y HA 0.753 5.304 4.550 0.000 0.000 0.340 104 Y C 0.266 176.144 175.900 -0.037 0.000 0.975 104 Y CA -0.864 57.274 58.100 0.064 0.000 1.089 104 Y CB 1.707 40.241 38.460 0.123 0.000 1.192 104 Y HN 0.755 nan 8.280 nan 0.000 0.454 105 A N 4.963 127.335 122.820 -0.747 0.000 2.410 105 A HA 0.462 4.782 4.320 0.000 0.000 0.292 105 A C 0.032 177.097 177.584 -0.865 0.000 1.232 105 A CA 0.293 52.014 52.037 -0.527 0.000 0.893 105 A CB -0.331 18.554 19.000 -0.192 0.000 1.131 105 A HN 0.703 nan 8.150 nan 0.000 0.530 106 S N 1.250 116.647 115.700 -0.504 0.000 2.776 106 S HA 0.840 5.310 4.470 0.000 0.000 0.306 106 S C 0.082 174.579 174.600 -0.172 0.000 1.114 106 S CA -0.006 58.016 58.200 -0.298 0.000 0.973 106 S CB 1.678 64.784 63.200 -0.158 0.000 1.250 106 S HN 0.986 nan 8.310 nan 0.000 0.549 107 T N 0.372 114.828 114.554 -0.164 0.000 2.903 107 T HA 0.431 4.781 4.350 0.000 0.000 0.299 107 T C 0.916 175.525 174.700 -0.152 0.000 1.093 107 T CA -0.598 61.461 62.100 -0.069 0.000 1.002 107 T CB 1.066 69.955 68.868 0.035 0.000 1.127 107 T HN 0.576 nan 8.240 nan 0.000 0.488 108 I N 2.606 123.118 120.570 -0.097 0.000 2.567 108 I HA -0.033 4.137 4.170 0.000 0.000 0.257 108 I C 1.745 177.784 176.117 -0.130 0.000 1.184 108 I CA 1.137 62.401 61.300 -0.060 0.000 1.451 108 I CB 0.060 38.025 38.000 -0.059 0.000 1.089 108 I HN 0.539 nan 8.210 nan 0.000 0.441 109 S N 1.019 116.652 115.700 -0.110 0.000 2.711 109 S HA 0.048 4.518 4.470 0.000 0.000 0.237 109 S C 1.674 176.129 174.600 -0.242 0.000 0.971 109 S CA 0.658 58.813 58.200 -0.075 0.000 0.964 109 S CB -0.276 62.984 63.200 0.099 0.000 0.775 109 S HN 0.624 nan 8.310 nan 0.000 0.540 110 A N -0.262 122.281 122.820 -0.461 0.000 2.123 110 A HA 0.258 4.578 4.320 0.000 0.000 0.214 110 A C 0.257 177.420 177.584 -0.701 0.000 1.152 110 A CA 0.479 52.144 52.037 -0.620 0.000 0.728 110 A CB -0.005 18.515 19.000 -0.800 0.000 0.814 110 A HN 0.447 nan 8.150 nan 0.000 0.464 111 Y N -1.319 118.673 120.300 -0.513 0.000 2.602 111 Y HA 0.524 5.074 4.550 0.000 0.000 0.330 111 Y C 1.322 176.736 175.900 -0.810 0.000 1.114 111 Y CA -0.556 56.973 58.100 -0.951 0.000 1.182 111 Y CB 1.652 38.981 38.460 -1.885 0.000 1.305 111 Y HN 0.147 nan 8.280 nan 0.000 0.502 112 S N -2.372 112.982 115.700 -0.577 0.000 2.842 112 S HA -0.003 4.467 4.470 0.000 0.000 0.240 112 S C -0.322 174.479 174.600 0.336 0.000 0.987 112 S CA -0.180 58.005 58.200 -0.026 0.000 1.166 112 S CB -0.440 62.737 63.200 -0.038 0.000 0.942 112 S HN 0.542 nan 8.310 nan 0.000 0.403 113 D N 3.392 123.939 120.400 0.245 0.000 2.503 113 D HA 0.036 4.676 4.640 0.000 0.000 0.280 113 D C 0.876 177.454 176.300 0.463 0.000 1.405 113 D CA 0.475 54.666 54.000 0.317 0.000 1.049 113 D CB 0.215 41.148 40.800 0.221 0.000 1.127 113 D HN 0.445 nan 8.370 nan 0.000 0.551 114 E N 1.757 122.145 120.200 0.314 0.000 2.401 114 E HA -0.128 4.222 4.350 0.000 0.000 0.199 114 E C 1.019 177.619 176.600 -0.001 0.000 1.023 114 E CA 0.660 57.132 56.400 0.120 0.000 0.859 114 E CB 0.268 30.021 29.700 0.087 0.000 0.780 114 E HN 0.431 nan 8.360 nan 0.000 0.523 115 T N -0.762 113.833 114.554 0.068 0.000 3.148 115 T HA 0.018 4.368 4.350 0.000 0.000 0.253 115 T C 1.525 176.226 174.700 0.001 0.000 1.134 115 T CA 0.435 62.551 62.100 0.027 0.000 1.051 115 T CB 0.123 69.023 68.868 0.055 0.000 0.959 115 T HN -0.068 nan 8.240 nan 0.000 0.525 116 S N 0.036 115.735 115.700 -0.001 0.000 2.603 116 S HA 0.403 4.874 4.470 0.000 0.000 0.232 116 S C 0.361 174.824 174.600 -0.229 0.000 1.016 116 S CA -0.377 57.839 58.200 0.026 0.000 0.976 116 S CB 0.106 63.502 63.200 0.327 0.000 0.921 116 S HN 0.321 nan 8.310 nan 0.000 0.516 117 L N 3.218 124.113 121.223 -0.547 0.000 2.426 117 L HA 0.335 4.675 4.340 0.000 0.000 0.271 117 L C -2.101 174.582 176.870 -0.311 0.000 1.169 117 L CA -1.533 52.810 54.840 -0.829 0.000 0.836 117 L CB -0.303 40.950 42.059 -1.343 0.000 1.112 117 L HN 0.090 nan 8.230 nan 0.000 0.465 118 P HA 0.122 nan 4.420 nan 0.000 0.278 118 P C -1.215 175.935 177.300 -0.250 0.000 1.238 118 P CA -0.548 62.401 63.100 -0.252 0.000 0.794 118 P CB 0.472 32.218 31.700 0.077 0.000 0.955 119 W N 2.824 123.956 121.300 -0.280 0.000 2.311 119 W HA 0.176 4.836 4.660 0.000 0.000 0.310 119 W C 0.594 176.899 176.519 -0.357 0.000 1.274 119 W CA -0.055 57.012 57.345 -0.464 0.000 1.215 119 W CB 0.017 28.910 29.460 -0.946 0.000 1.227 119 W HN 0.525 nan 8.180 nan 0.000 0.523 120 N N -0.051 118.627 118.700 -0.036 0.000 2.592 120 N HA 0.261 5.001 4.740 0.000 0.000 0.292 120 N C 0.339 175.859 175.510 0.016 0.000 1.260 120 N CA -0.558 52.493 53.050 0.002 0.000 0.910 120 N CB 0.936 39.441 38.487 0.032 0.000 1.257 120 N HN 0.111 nan 8.380 nan 0.000 0.569 121 E N -0.686 119.550 120.200 0.059 0.000 2.268 121 E HA -0.032 4.318 4.350 0.000 0.000 0.195 121 E C 0.719 177.346 176.600 0.046 0.000 0.995 121 E CA 0.903 57.343 56.400 0.067 0.000 0.836 121 E CB 0.013 29.708 29.700 -0.007 0.000 0.763 121 E HN 0.425 nan 8.360 nan 0.000 0.491 122 K N 0.785 121.203 120.400 0.030 0.000 2.432 122 K HA -0.021 4.299 4.320 0.000 0.000 0.196 122 K C 0.475 177.095 176.600 0.033 0.000 1.038 122 K CA 0.167 56.469 56.287 0.024 0.000 0.986 122 K CB -0.027 32.484 32.500 0.018 0.000 0.782 122 K HN 0.112 nan 8.250 nan 0.000 0.485 123 E N 1.636 121.860 120.200 0.039 0.000 2.465 123 E HA -0.046 4.304 4.350 0.000 0.000 0.260 123 E C -0.451 176.186 176.600 0.062 0.000 0.980 123 E CA 0.019 56.437 56.400 0.031 0.000 0.927 123 E CB 0.328 29.974 29.700 -0.090 0.000 0.934 123 E HN 0.020 nan 8.360 nan 0.000 0.459 124 L N 7.224 128.466 121.223 0.031 0.000 2.534 124 L HA 0.147 4.487 4.340 0.000 0.000 0.271 124 L C -1.799 175.072 176.870 0.003 0.000 1.178 124 L CA -1.519 53.331 54.840 0.016 0.000 0.907 124 L CB 0.144 42.205 42.059 0.004 0.000 1.164 124 L HN 0.577 nan 8.230 nan 0.000 0.482 125 P HA 0.182 nan 4.420 nan 0.000 0.271 125 P C -0.722 176.513 177.300 -0.110 0.000 1.216 125 P CA -0.349 62.681 63.100 -0.117 0.000 0.776 125 P CB 0.861 32.461 31.700 -0.168 0.000 0.881 126 L N 4.637 125.768 121.223 -0.154 0.000 2.549 126 L HA 0.415 4.755 4.340 0.000 0.000 0.260 126 L C -2.781 174.000 176.870 -0.149 0.000 1.109 126 L CA -1.995 52.774 54.840 -0.118 0.000 0.900 126 L CB 1.394 43.404 42.059 -0.082 0.000 1.119 126 L HN 0.175 nan 8.230 nan 0.000 0.471 127 P HA 0.204 nan 4.420 nan 0.000 0.269 127 P C -0.300 176.935 177.300 -0.109 0.000 1.209 127 P CA 0.154 63.158 63.100 -0.161 0.000 0.776 127 P CB 0.903 32.501 31.700 -0.169 0.000 0.876 128 D N 1.049 121.397 120.400 -0.087 0.000 2.367 128 D HA 0.173 4.813 4.640 0.000 0.000 0.207 128 D C 0.222 176.502 176.300 -0.033 0.000 1.034 128 D CA 0.627 54.594 54.000 -0.054 0.000 0.861 128 D CB 0.183 40.962 40.800 -0.036 0.000 0.943 128 D HN 0.217 nan 8.370 nan 0.000 0.515 132 G N 0.605 109.159 108.800 -0.410 0.000 2.511 132 G HA2 -0.020 3.940 3.960 0.000 0.000 0.217 132 G HA3 -0.020 3.940 3.960 0.000 0.000 0.217 132 G C 1.301 175.976 174.900 -0.375 0.000 1.133 132 G CA 1.240 46.090 45.100 -0.418 0.000 0.792 132 G HN 0.317 nan 8.290 nan 0.000 0.539 133 V N 0.628 120.342 119.914 -0.334 0.000 2.307 133 V HA -0.161 3.959 4.120 0.000 0.000 0.245 133 V C 2.993 178.927 176.094 -0.267 0.000 1.045 133 V CA 2.177 64.328 62.300 -0.249 0.000 1.024 133 V CB -0.228 31.483 31.823 -0.186 0.000 0.651 133 V HN 0.445 nan 8.190 nan 0.000 0.449 134 S N -0.855 114.607 115.700 -0.396 0.000 2.368 134 S HA -0.189 4.281 4.470 0.000 0.000 0.225 134 S C 2.157 176.604 174.600 -0.255 0.000 1.030 134 S CA 1.270 59.288 58.200 -0.305 0.000 0.999 134 S CB -0.179 62.774 63.200 -0.412 0.000 0.844 134 S HN 0.423 nan 8.310 nan 0.000 0.459 135 K N 1.385 121.559 120.400 -0.375 0.000 2.032 135 K HA -0.025 4.295 4.320 0.000 0.000 0.209 135 K C 2.089 178.571 176.600 -0.197 0.000 1.048 135 K CA 0.831 56.971 56.287 -0.246 0.000 0.927 135 K CB -1.113 31.154 32.500 -0.390 0.000 0.712 135 K HN 0.375 nan 8.250 nan 0.000 0.441 136 L N 0.690 121.762 121.223 -0.253 0.000 2.043 136 L HA -0.236 4.104 4.340 0.000 0.000 0.212 136 L C 2.304 179.054 176.870 -0.201 0.000 1.075 136 L CA 1.770 56.459 54.840 -0.252 0.000 0.752 136 L CB -0.569 41.369 42.059 -0.202 0.000 0.891 136 L HN 0.144 nan 8.230 nan 0.000 0.432 137 A N -0.881 121.869 122.820 -0.117 0.000 1.858 137 A HA -0.260 4.060 4.320 0.000 0.000 0.216 137 A C 2.346 179.881 177.584 -0.081 0.000 1.190 137 A CA 1.862 53.874 52.037 -0.042 0.000 0.617 137 A CB -1.251 17.736 19.000 -0.022 0.000 0.827 137 A HN 0.631 nan 8.150 nan 0.000 0.443 138 C N -0.485 118.723 119.300 -0.154 0.000 2.419 138 C HA -0.079 4.381 4.460 0.000 0.000 0.281 138 C C 2.562 177.334 174.990 -0.364 0.000 1.336 138 C CA 0.979 59.829 59.018 -0.280 0.000 1.770 138 C CB -1.406 26.083 27.740 -0.419 0.000 1.929 138 C HN 0.645 nan 8.230 nan 0.000 0.509 139 E N -0.114 119.890 120.200 -0.326 0.000 2.051 139 E HA -0.190 4.160 4.350 0.000 0.000 0.192 139 E C 1.950 178.401 176.600 -0.248 0.000 0.991 139 E CA 1.120 57.326 56.400 -0.322 0.000 0.799 139 E CB -0.218 29.246 29.700 -0.393 0.000 0.748 139 E HN 0.735 nan 8.360 nan 0.000 0.449 140 H N 0.137 119.157 119.070 -0.084 0.000 2.462 140 H HA 0.018 4.574 4.556 0.000 0.000 0.292 140 H C 2.219 177.548 175.328 0.002 0.000 1.049 140 H CA 0.640 56.661 56.048 -0.046 0.000 1.334 140 H CB -0.055 29.678 29.762 -0.048 0.000 1.404 140 H HN 0.186 nan 8.280 nan 0.000 0.544 141 I N 0.158 120.795 120.570 0.112 0.000 2.208 141 I HA -0.192 3.978 4.170 0.000 0.000 0.245 141 I C 2.676 178.933 176.117 0.234 0.000 1.097 141 I CA 1.333 62.730 61.300 0.162 0.000 1.363 141 I CB -0.387 37.652 38.000 0.066 0.000 1.051 141 I HN 0.233 nan 8.210 nan 0.000 0.413 142 G N 0.463 109.335 108.800 0.121 0.000 2.394 142 G HA2 -0.218 3.742 3.960 0.000 0.000 0.215 142 G HA3 -0.218 3.742 3.960 0.000 0.000 0.215 142 G C 1.356 176.249 174.900 -0.012 0.000 1.165 142 G CA 0.783 45.867 45.100 -0.027 0.000 0.784 142 G HN 0.435 nan 8.290 nan 0.000 0.535 143 N N 0.094 118.812 118.700 0.031 0.000 2.166 143 N HA -0.031 4.709 4.740 0.000 0.000 0.186 143 N C 2.098 177.640 175.510 0.053 0.000 1.019 143 N CA 0.631 53.706 53.050 0.041 0.000 0.856 143 N CB -0.098 38.451 38.487 0.102 0.000 0.993 143 N HN 0.302 nan 8.380 nan 0.000 0.426 144 I N -0.091 120.534 120.570 0.091 0.000 2.163 144 I HA -0.259 3.911 4.170 0.000 0.000 0.240 144 I C 1.542 177.662 176.117 0.006 0.000 1.081 144 I CA 1.112 62.437 61.300 0.042 0.000 1.353 144 I CB -0.254 37.773 38.000 0.045 0.000 1.054 144 I HN 0.126 nan 8.210 nan 0.000 0.407 145 Y N 0.530 120.798 120.300 -0.054 0.000 2.256 145 Y HA -0.246 4.304 4.550 0.000 0.000 0.288 145 Y C 2.908 178.760 175.900 -0.079 0.000 1.155 145 Y CA 1.454 59.507 58.100 -0.078 0.000 1.203 145 Y CB -0.599 37.806 38.460 -0.091 0.000 0.980 145 Y HN 0.086 nan 8.280 nan 0.000 0.530 146 S N -0.585 115.147 115.700 0.053 0.000 2.368 146 S HA -0.138 4.332 4.470 0.000 0.000 0.224 146 S C 2.066 176.670 174.600 0.007 0.000 1.029 146 S CA 1.145 59.352 58.200 0.013 0.000 0.988 146 S CB -0.063 63.132 63.200 -0.008 0.000 0.838 146 S HN 0.422 nan 8.310 nan 0.000 0.462 147 R N 0.829 121.324 120.500 -0.007 0.000 2.066 147 R HA 0.145 4.485 4.340 0.000 0.000 0.224 147 R C 1.833 178.111 176.300 -0.036 0.000 1.122 147 R CA 0.844 56.933 56.100 -0.018 0.000 0.974 147 R CB -0.106 30.181 30.300 -0.022 0.000 0.871 147 R HN 0.257 nan 8.270 nan 0.000 0.435 148 K N 0.108 120.464 120.400 -0.073 0.000 2.367 148 K HA 0.110 4.430 4.320 0.000 0.000 0.194 148 K C 1.111 177.638 176.600 -0.123 0.000 1.027 148 K CA 0.385 56.609 56.287 -0.105 0.000 1.075 148 K CB 0.604 33.012 32.500 -0.154 0.000 0.845 148 K HN -0.017 nan 8.250 nan 0.000 0.529 149 K N -0.490 119.852 120.400 -0.097 0.000 2.517 149 K HA 0.101 4.421 4.320 0.000 0.000 0.210 149 K C 0.370 177.054 176.600 0.140 0.000 1.166 149 K CA 0.414 56.665 56.287 -0.060 0.000 1.030 149 K CB 1.755 34.088 32.500 -0.278 0.000 0.974 149 K HN 0.247 nan 8.250 nan 0.000 0.585 150 G N 1.847 110.698 108.800 0.085 0.000 2.159 150 G HA2 -0.242 3.719 3.960 0.000 0.000 0.256 150 G HA3 -0.242 3.719 3.960 0.000 0.000 0.256 150 G C 0.021 174.975 174.900 0.090 0.000 0.977 150 G CA -0.063 45.092 45.100 0.091 0.000 0.652 150 G HN 0.052 nan 8.290 nan 0.000 0.531 151 L N -0.207 121.076 121.223 0.099 0.000 2.472 151 L HA 0.546 4.886 4.340 0.000 0.000 0.260 151 L C 1.096 177.976 176.870 0.015 0.000 1.209 151 L CA -0.206 54.669 54.840 0.059 0.000 0.817 151 L CB 1.165 43.249 42.059 0.043 0.000 1.106 151 L HN 0.239 nan 8.230 nan 0.000 0.479 152 C N 2.706 122.003 119.300 -0.005 0.000 3.276 152 C HA 0.434 4.894 4.460 0.000 0.000 0.226 152 C C 0.259 175.243 174.990 -0.009 0.000 1.502 152 C CA -1.019 58.001 59.018 0.004 0.000 1.488 152 C CB -1.401 26.351 27.740 0.020 0.000 2.014 152 C HN 0.436 nan 8.230 nan 0.000 0.492 153 I N 2.032 122.571 120.570 -0.052 0.000 2.396 153 I HA 0.147 4.317 4.170 0.000 0.000 0.289 153 I C 0.349 176.484 176.117 0.030 0.000 1.056 153 I CA 0.483 61.740 61.300 -0.072 0.000 1.365 153 I CB 0.562 38.416 38.000 -0.242 0.000 1.407 153 I HN 0.329 nan 8.210 nan 0.000 0.509 154 K N 6.071 126.526 120.400 0.091 0.000 2.300 154 K HA 0.282 4.602 4.320 0.000 0.000 0.264 154 K C -0.594 176.111 176.600 0.175 0.000 1.083 154 K CA -0.331 56.072 56.287 0.195 0.000 0.958 154 K CB 0.289 32.894 32.500 0.175 0.000 1.318 154 K HN 0.521 nan 8.250 nan 0.000 0.448 155 N N 3.361 122.146 118.700 0.142 0.000 2.438 155 N HA 0.053 4.793 4.740 0.000 0.000 0.267 155 N C -0.829 174.696 175.510 0.025 0.000 1.222 155 N CA -0.052 53.062 53.050 0.106 0.000 0.930 155 N CB 0.458 38.965 38.487 0.033 0.000 1.083 155 N HN 0.195 nan 8.380 nan 0.000 0.476 156 L N 3.168 124.298 121.223 -0.156 0.000 2.280 156 L HA 0.396 4.736 4.340 0.000 0.000 0.287 156 L C 0.364 176.892 176.870 -0.570 0.000 1.023 156 L CA -0.681 53.911 54.840 -0.412 0.000 0.819 156 L CB 1.084 42.665 42.059 -0.796 0.000 1.212 156 L HN 0.346 nan 8.230 nan 0.000 0.420 157 R N 3.352 123.652 120.500 -0.333 0.000 2.419 157 R HA 0.297 4.637 4.340 0.000 0.000 0.305 157 R C -0.917 175.286 176.300 -0.163 0.000 1.242 157 R CA -0.403 55.555 56.100 -0.238 0.000 1.105 157 R CB 0.021 30.242 30.300 -0.131 0.000 1.116 157 R HN 0.294 nan 8.270 nan 0.000 0.523 158 F N 1.536 121.458 119.950 -0.047 0.000 2.484 158 F HA 0.164 4.691 4.527 0.000 0.000 0.360 158 F C 1.397 177.177 175.800 -0.035 0.000 1.101 158 F CA -0.373 57.611 58.000 -0.027 0.000 1.251 158 F CB 0.410 39.385 39.000 -0.043 0.000 1.132 158 F HN 0.476 nan 8.300 nan 0.000 0.570 159 A N 3.406 126.362 122.820 0.226 0.000 2.364 159 A HA 0.064 4.385 4.320 0.000 0.000 0.258 159 A C 0.091 177.689 177.584 0.022 0.000 1.131 159 A CA -0.505 51.572 52.037 0.067 0.000 0.800 159 A CB -0.151 18.954 19.000 0.176 0.000 1.086 159 A HN 0.697 nan 8.150 nan 0.000 0.508 160 H N 0.105 119.226 119.070 0.086 0.000 3.138 160 H HA 0.112 4.668 4.556 0.000 0.000 0.275 160 H C -0.360 175.112 175.328 0.240 0.000 0.997 160 H CA 0.420 56.503 56.048 0.060 0.000 1.460 160 H CB -0.269 29.379 29.762 -0.190 0.000 1.524 160 H HN 0.353 nan 8.280 nan 0.000 0.532 161 L N 5.712 127.103 121.223 0.281 0.000 2.360 161 L HA 0.110 4.450 4.340 0.000 0.000 0.276 161 L C 0.089 177.202 176.870 0.404 0.000 1.121 161 L CA -0.185 54.809 54.840 0.257 0.000 0.845 161 L CB -0.066 42.069 42.059 0.126 0.000 1.143 161 L HN 0.584 nan 8.230 nan 0.000 0.452 162 Y N 1.734 122.238 120.300 0.340 0.000 2.609 162 Y HA 0.973 5.523 4.550 0.000 0.000 0.342 162 Y C -0.026 176.164 175.900 0.483 0.000 1.058 162 Y CA -0.617 57.707 58.100 0.374 0.000 1.055 162 Y CB 1.888 40.573 38.460 0.375 0.000 1.292 162 Y HN 0.575 nan 8.280 nan 0.000 0.476 163 G N 0.658 109.843 108.800 0.641 0.000 2.474 163 G HA2 0.307 4.267 3.960 0.000 0.000 0.234 163 G HA3 0.307 4.267 3.960 0.000 0.000 0.234 163 G C -2.365 172.915 174.900 0.634 0.000 1.204 163 G CA -0.800 44.654 45.100 0.589 0.000 0.939 163 G HN 0.801 nan 8.290 nan 0.000 0.491 164 F N 1.882 122.119 119.950 0.478 0.000 2.421 164 F HA 0.616 5.143 4.527 0.000 0.000 0.337 164 F C 0.996 176.993 175.800 0.327 0.000 1.105 164 F CA -0.266 57.905 58.000 0.284 0.000 1.049 164 F CB 1.080 40.195 39.000 0.193 0.000 1.139 164 F HN 0.717 nan 8.300 nan 0.000 0.479 165 N N 3.919 122.152 118.700 -0.778 0.000 2.699 165 N HA -0.277 4.463 4.740 0.000 0.000 0.256 165 N C -0.574 174.857 175.510 -0.133 0.000 0.993 165 N CA 0.572 53.230 53.050 -0.654 0.000 0.759 165 N CB -0.505 37.315 38.487 -1.112 0.000 0.906 165 N HN 0.824 nan 8.380 nan 0.000 0.541 166 E N 1.500 121.692 120.200 -0.013 0.000 1.941 166 E HA 0.046 4.396 4.350 0.000 0.000 0.275 166 E C -0.036 176.508 176.600 -0.093 0.000 1.113 166 E CA -0.604 55.716 56.400 -0.134 0.000 0.878 166 E CB 0.459 29.806 29.700 -0.589 0.000 1.070 166 E HN 0.131 nan 8.360 nan 0.000 0.399 167 K N 3.843 124.214 120.400 -0.048 0.000 2.086 167 K HA -0.041 4.279 4.320 0.000 0.000 0.215 167 K C -1.112 175.475 176.600 -0.021 0.000 1.207 167 K CA 0.124 56.396 56.287 -0.024 0.000 1.206 167 K CB -0.684 31.812 32.500 -0.007 0.000 1.253 167 K HN 0.504 nan 8.250 nan 0.000 0.234 168 N N -0.859 117.829 118.700 -0.020 0.000 2.732 168 N HA 0.205 4.945 4.740 0.000 0.000 0.259 168 N C -0.688 174.826 175.510 0.006 0.000 1.402 168 N CA -0.926 52.125 53.050 0.000 0.000 0.829 168 N CB 0.773 39.276 38.487 0.026 0.000 1.495 168 N HN 0.075 nan 8.380 nan 0.000 0.511 169 N N -1.425 117.255 118.700 -0.033 0.000 2.235 169 N HA 0.194 4.934 4.740 0.000 0.000 0.209 169 N C -0.731 174.708 175.510 -0.119 0.000 1.122 169 N CA -0.298 52.708 53.050 -0.074 0.000 0.845 169 N CB 0.071 38.492 38.487 -0.110 0.000 1.004 169 N HN 0.352 nan 8.380 nan 0.000 0.499 173 N N 1.335 119.864 118.700 -0.285 0.000 2.207 173 N HA -0.006 4.734 4.740 0.000 0.000 0.182 173 N C 1.665 177.204 175.510 0.048 0.000 1.020 173 N CA 0.969 53.998 53.050 -0.036 0.000 0.858 173 N CB -0.095 38.425 38.487 0.056 0.000 0.991 173 N HN 0.322 nan 8.380 nan 0.000 0.427 174 R N 0.199 120.726 120.500 0.046 0.000 2.070 174 R HA -0.075 4.265 4.340 0.000 0.000 0.233 174 R C 1.932 178.347 176.300 0.192 0.000 1.137 174 R CA 1.128 57.304 56.100 0.127 0.000 0.945 174 R CB -0.284 30.099 30.300 0.138 0.000 0.845 174 R HN 0.062 nan 8.270 nan 0.000 0.430 175 F N 0.232 120.084 119.950 -0.164 0.000 2.085 175 F HA -0.287 4.240 4.527 0.000 0.000 0.299 175 F C 2.177 177.863 175.800 -0.190 0.000 1.096 175 F CA 1.301 59.168 58.000 -0.222 0.000 1.227 175 F CB -0.931 37.849 39.000 -0.367 0.000 0.983 175 F HN -0.007 nan 8.300 nan 0.000 0.482 176 F N 0.104 120.053 119.950 -0.001 0.000 2.031 176 F HA -0.166 4.361 4.527 0.000 0.000 0.295 176 F C 2.604 178.405 175.800 0.002 0.000 1.133 176 F CA 1.349 59.259 58.000 -0.149 0.000 1.188 176 F CB -1.444 37.558 39.000 0.002 0.000 0.974 176 F HN -0.151 nan 8.300 nan 0.000 0.473 177 R N -0.007 120.659 120.500 0.277 0.000 2.096 177 R HA -0.222 4.118 4.340 0.000 0.000 0.240 177 R C 2.199 178.635 176.300 0.227 0.000 1.139 177 R CA 1.887 58.124 56.100 0.229 0.000 0.952 177 R CB -0.566 29.853 30.300 0.198 0.000 0.854 177 R HN 0.452 nan 8.270 nan 0.000 0.436 178 Q N -0.338 119.570 119.800 0.181 0.000 1.948 178 Q HA -0.166 4.175 4.340 0.000 0.000 0.205 178 Q C 2.127 178.207 176.000 0.134 0.000 0.992 178 Q CA 1.862 57.758 55.803 0.154 0.000 0.849 178 Q CB -0.276 28.487 28.738 0.040 0.000 0.918 178 Q HN 0.387 nan 8.270 nan 0.000 0.421 179 A N 0.121 122.971 122.820 0.050 0.000 2.178 179 A HA -0.164 4.157 4.320 0.000 0.000 0.218 179 A C 1.656 179.410 177.584 0.285 0.000 1.157 179 A CA 0.718 52.794 52.037 0.066 0.000 0.689 179 A CB -0.691 18.256 19.000 -0.088 0.000 0.787 179 A HN 0.474 nan 8.150 nan 0.000 0.465 180 F N 0.638 120.681 119.950 0.154 0.000 2.641 180 F HA 0.017 4.544 4.527 0.000 0.000 0.298 180 F C 0.982 176.690 175.800 -0.154 0.000 1.146 180 F CA 0.194 58.284 58.000 0.150 0.000 1.464 180 F CB -0.117 38.890 39.000 0.012 0.000 1.101 180 F HN 0.313 nan 8.300 nan 0.000 0.585 194 K N 1.754 122.195 120.400 0.068 0.000 2.185 194 K HA 0.720 5.040 4.320 0.000 0.000 0.269 194 K C -0.337 176.349 176.600 0.144 0.000 0.987 194 K CA -0.421 55.919 56.287 0.087 0.000 0.865 194 K CB 1.970 34.492 32.500 0.037 0.000 1.090 194 K HN 0.657 nan 8.250 nan 0.000 0.450 195 R N 1.612 122.167 120.500 0.090 0.000 2.628 195 R HA 0.182 4.522 4.340 0.000 0.000 0.288 195 R C -0.921 175.325 176.300 -0.090 0.000 0.980 195 R CA -0.825 55.269 56.100 -0.010 0.000 0.891 195 R CB 2.239 32.387 30.300 -0.254 0.000 1.188 195 R HN 0.606 nan 8.270 nan 0.000 0.450 196 E N 2.836 123.049 120.200 0.022 0.000 2.259 196 E HA 0.206 4.556 4.350 0.000 0.000 0.281 196 E C -1.155 175.434 176.600 -0.018 0.000 1.037 196 E CA -0.198 56.257 56.400 0.092 0.000 0.854 196 E CB 0.612 30.432 29.700 0.200 0.000 1.051 196 E HN 0.266 nan 8.360 nan 0.000 0.409 197 F N 3.786 123.926 119.950 0.317 0.000 2.508 197 F HA 0.467 4.994 4.527 0.000 0.000 0.325 197 F C -0.354 175.808 175.800 0.602 0.000 1.090 197 F CA -0.982 57.293 58.000 0.458 0.000 0.945 197 F CB 1.410 40.614 39.000 0.341 0.000 1.156 197 F HN 0.327 nan 8.300 nan 0.000 0.463 198 L N 3.608 125.313 121.223 0.803 0.000 2.441 198 L HA 0.447 4.787 4.340 0.000 0.000 0.270 198 L C -1.450 175.455 176.870 0.058 0.000 0.973 198 L CA -0.684 54.436 54.840 0.467 0.000 0.842 198 L CB 0.818 43.060 42.059 0.305 0.000 1.239 198 L HN 0.488 nan 8.230 nan 0.000 0.406 199 Y N 4.171 124.256 120.300 -0.358 0.000 2.721 199 Y HA 0.177 4.727 4.550 0.000 0.000 0.329 199 Y C 1.337 176.909 175.900 -0.548 0.000 1.211 199 Y CA 0.360 57.987 58.100 -0.789 0.000 1.512 199 Y CB 1.229 39.404 38.460 -0.474 0.000 1.249 199 Y HN 0.819 nan 8.280 nan 0.000 0.549 200 A N 5.671 127.998 122.820 -0.823 0.000 2.032 200 A HA -0.238 4.082 4.320 0.000 0.000 0.221 200 A C 2.275 179.183 177.584 -1.128 0.000 1.165 200 A CA 1.966 53.367 52.037 -1.060 0.000 0.645 200 A CB -0.474 17.593 19.000 -1.556 0.000 0.807 200 A HN 0.857 nan 8.150 nan 0.000 0.453 201 K N -0.815 118.772 120.400 -1.355 0.000 2.097 201 K HA -0.139 4.181 4.320 0.000 0.000 0.205 201 K C 1.080 177.556 176.600 -0.207 0.000 1.050 201 K CA 1.429 57.315 56.287 -0.667 0.000 0.938 201 K CB -0.053 31.964 32.500 -0.804 0.000 0.718 201 K HN 0.349 nan 8.250 nan 0.000 0.442 202 D N -0.183 120.150 120.400 -0.112 0.000 2.234 202 D HA -0.008 4.632 4.640 0.000 0.000 0.205 202 D C 1.562 177.945 176.300 0.139 0.000 0.962 202 D CA 0.793 54.897 54.000 0.174 0.000 0.855 202 D CB 0.110 41.098 40.800 0.312 0.000 0.951 202 D HN 0.257 nan 8.370 nan 0.000 0.500 203 A N 0.956 123.709 122.820 -0.110 0.000 1.898 203 A HA -0.011 4.309 4.320 0.000 0.000 0.216 203 A C 2.287 179.766 177.584 -0.175 0.000 1.181 203 A CA 1.904 53.790 52.037 -0.252 0.000 0.620 203 A CB -0.651 17.928 19.000 -0.701 0.000 0.819 203 A HN 0.209 nan 8.150 nan 0.000 0.442 204 A N 0.264 122.980 122.820 -0.173 0.000 1.865 204 A HA -0.231 4.090 4.320 0.000 0.000 0.217 204 A C 2.133 179.743 177.584 0.043 0.000 1.191 204 A CA 2.249 54.251 52.037 -0.058 0.000 0.623 204 A CB -0.576 18.413 19.000 -0.019 0.000 0.826 204 A HN 0.584 nan 8.150 nan 0.000 0.444 205 K N 0.396 120.861 120.400 0.109 0.000 2.103 205 K HA -0.188 4.132 4.320 0.000 0.000 0.207 205 K C 2.201 178.934 176.600 0.221 0.000 1.048 205 K CA 2.046 58.471 56.287 0.230 0.000 0.930 205 K CB -0.254 32.416 32.500 0.285 0.000 0.716 205 K HN 0.607 nan 8.250 nan 0.000 0.444 206 S N -0.092 115.574 115.700 -0.057 0.000 2.368 206 S HA -0.114 4.356 4.470 0.000 0.000 0.225 206 S C 2.004 176.528 174.600 -0.127 0.000 1.030 206 S CA 1.319 59.191 58.200 -0.547 0.000 0.999 206 S CB -0.613 61.965 63.200 -1.037 0.000 0.844 206 S HN 0.139 nan 8.310 nan 0.000 0.459 207 V N 2.429 122.348 119.914 0.007 0.000 2.343 207 V HA -0.134 3.986 4.120 0.000 0.000 0.247 207 V C 2.559 178.690 176.094 0.062 0.000 1.051 207 V CA 1.539 63.867 62.300 0.048 0.000 1.036 207 V CB -0.823 31.043 31.823 0.072 0.000 0.654 207 V HN 0.460 nan 8.190 nan 0.000 0.451 208 I N -0.944 119.695 120.570 0.114 0.000 2.286 208 I HA -0.203 3.967 4.170 0.000 0.000 0.248 208 I C 2.358 178.535 176.117 0.101 0.000 1.115 208 I CA 1.747 63.113 61.300 0.110 0.000 1.392 208 I CB -1.294 36.792 38.000 0.143 0.000 1.065 208 I HN 0.309 nan 8.210 nan 0.000 0.418 209 Y N 0.933 121.236 120.300 0.004 0.000 2.337 209 Y HA 0.068 4.618 4.550 0.000 0.000 0.293 209 Y C 2.611 178.470 175.900 -0.069 0.000 1.123 209 Y CA 0.936 59.038 58.100 0.003 0.000 1.201 209 Y CB -0.722 37.788 38.460 0.083 0.000 1.011 209 Y HN 0.088 nan 8.280 nan 0.000 0.545 210 A N -0.523 122.316 122.820 0.030 0.000 1.933 210 A HA -0.144 4.176 4.320 0.000 0.000 0.218 210 A C 2.042 179.592 177.584 -0.055 0.000 1.175 210 A CA 1.276 53.254 52.037 -0.098 0.000 0.628 210 A CB -0.851 18.067 19.000 -0.136 0.000 0.814 210 A HN 0.348 nan 8.150 nan 0.000 0.444 211 L N -0.273 120.938 121.223 -0.019 0.000 2.275 211 L HA -0.034 4.306 4.340 0.000 0.000 0.215 211 L C 1.990 178.841 176.870 -0.031 0.000 1.119 211 L CA 1.673 56.504 54.840 -0.015 0.000 0.790 211 L CB -0.551 41.506 42.059 -0.003 0.000 0.919 211 L HN 0.375 nan 8.230 nan 0.000 0.443 212 K N -1.086 119.283 120.400 -0.053 0.000 2.228 212 K HA 0.003 4.323 4.320 0.000 0.000 0.202 212 K C 0.601 177.174 176.600 -0.045 0.000 1.051 212 K CA 0.377 56.624 56.287 -0.066 0.000 0.960 212 K CB 0.065 32.494 32.500 -0.118 0.000 0.743 212 K HN 0.260 nan 8.250 nan 0.000 0.458 213 Q N 1.705 121.479 119.800 -0.043 0.000 3.170 213 Q HA -0.029 4.311 4.340 0.000 0.000 0.346 213 Q C 0.580 176.573 176.000 -0.011 0.000 1.333 213 Q CA 0.259 56.044 55.803 -0.029 0.000 0.958 213 Q CB 0.131 28.838 28.738 -0.053 0.000 1.600 213 Q HN 0.518 nan 8.270 nan 0.000 0.482 214 E N -0.328 119.867 120.200 -0.008 0.000 2.118 214 E HA -0.222 4.128 4.350 0.000 0.000 0.195 214 E C 0.954 177.560 176.600 0.011 0.000 0.992 214 E CA 1.045 57.445 56.400 0.001 0.000 0.804 214 E CB 0.087 29.785 29.700 -0.003 0.000 0.741 214 E HN -0.008 nan 8.360 nan 0.000 0.458 215 K N 0.671 121.079 120.400 0.014 0.000 2.366 215 K HA 0.120 4.440 4.320 0.000 0.000 0.198 215 K C 0.126 176.746 176.600 0.034 0.000 1.044 215 K CA 0.168 56.467 56.287 0.021 0.000 0.973 215 K CB 0.312 32.823 32.500 0.018 0.000 0.767 215 K HN -0.014 nan 8.250 nan 0.000 0.475 216 V N 1.133 121.073 119.914 0.044 0.000 2.732 216 V HA 0.279 4.399 4.120 0.000 0.000 0.297 216 V C -0.031 176.126 176.094 0.104 0.000 1.060 216 V CA -0.344 62.005 62.300 0.081 0.000 1.038 216 V CB 1.426 33.303 31.823 0.091 0.000 1.003 216 V HN 0.330 nan 8.190 nan 0.000 0.481 217 S N 2.190 117.970 115.700 0.133 0.000 2.543 217 S HA 0.943 5.413 4.470 0.000 0.000 0.271 217 S C -0.497 174.166 174.600 0.105 0.000 1.148 217 S CA 0.054 58.328 58.200 0.125 0.000 0.914 217 S CB 1.998 65.228 63.200 0.050 0.000 1.096 217 S HN 1.652 nan 8.310 nan 0.000 0.471 218 G N 1.051 109.889 108.800 0.064 0.000 2.344 218 G HA2 0.487 4.447 3.960 0.000 0.000 0.282 218 G HA3 0.487 4.447 3.960 0.000 0.000 0.282 218 G C -1.371 173.301 174.900 -0.380 0.000 1.281 218 G CA -0.311 44.672 45.100 -0.194 0.000 0.877 218 G HN 0.977 nan 8.290 nan 0.000 0.494 219 T N 0.348 114.504 114.554 -0.664 0.000 2.856 219 T HA 0.723 5.073 4.350 0.000 0.000 0.283 219 T C -1.426 172.767 174.700 -0.845 0.000 1.008 219 T CA -0.058 61.720 62.100 -0.538 0.000 0.997 219 T CB 1.267 69.969 68.868 -0.276 0.000 0.992 219 T HN 0.428 nan 8.240 nan 0.000 0.454 220 F N 1.319 121.237 119.950 -0.053 0.000 2.617 220 F HA 0.357 4.884 4.527 0.000 0.000 0.325 220 F C 0.483 176.253 175.800 -0.051 0.000 1.179 220 F CA -1.001 56.977 58.000 -0.036 0.000 0.965 220 F CB 1.267 40.235 39.000 -0.053 0.000 1.232 220 F HN 0.449 nan 8.300 nan 0.000 0.461 221 N N 4.059 122.861 118.700 0.169 0.000 2.452 221 N HA 0.247 4.987 4.740 0.000 0.000 0.266 221 N C -0.841 174.763 175.510 0.156 0.000 1.209 221 N CA -0.026 53.120 53.050 0.161 0.000 0.929 221 N CB 0.791 39.398 38.487 0.201 0.000 1.063 221 N HN 0.347 nan 8.380 nan 0.000 0.472 222 I N 2.758 123.388 120.570 0.100 0.000 2.621 222 I HA 0.254 4.424 4.170 0.000 0.000 0.276 222 I C 0.875 177.154 176.117 0.270 0.000 1.118 222 I CA -0.083 61.299 61.300 0.138 0.000 1.159 222 I CB 0.186 38.148 38.000 -0.063 0.000 1.357 222 I HN 0.540 nan 8.210 nan 0.000 0.513 223 G N 2.690 111.669 108.800 0.298 0.000 2.828 223 G HA2 0.471 4.432 3.960 0.000 0.000 0.244 223 G HA3 0.471 4.432 3.960 0.000 0.000 0.244 223 G C 0.491 175.585 174.900 0.324 0.000 1.365 223 G CA 0.208 45.485 45.100 0.295 0.000 1.041 223 G HN 0.405 nan 8.290 nan 0.000 0.560 224 S N -3.241 112.625 115.700 0.276 0.000 2.604 224 S HA 0.382 4.852 4.470 0.000 0.000 0.235 224 S C 1.597 176.301 174.600 0.173 0.000 1.043 224 S CA 1.085 59.432 58.200 0.245 0.000 0.997 224 S CB 0.647 64.033 63.200 0.310 0.000 0.956 224 S HN 2.393 nan 8.310 nan 0.000 0.535 225 G N 1.425 110.320 108.800 0.157 0.000 2.148 225 G HA2 -0.180 3.780 3.960 0.000 0.000 0.254 225 G HA3 -0.180 3.780 3.960 0.000 0.000 0.254 225 G C -0.512 174.435 174.900 0.080 0.000 0.981 225 G CA 0.240 45.398 45.100 0.095 0.000 0.670 225 G HN 0.536 nan 8.290 nan 0.000 0.528 226 D N 1.167 121.653 120.400 0.143 0.000 2.540 226 D HA 0.570 5.210 4.640 0.000 0.000 0.251 226 D C 0.549 176.926 176.300 0.127 0.000 1.159 226 D CA 0.593 54.682 54.000 0.148 0.000 0.974 226 D CB 0.612 41.574 40.800 0.268 0.000 0.996 226 D HN 0.634 nan 8.370 nan 0.000 0.512 227 A N 3.041 125.864 122.820 0.006 0.000 2.343 227 A HA 0.508 4.828 4.320 0.000 0.000 0.305 227 A C -0.016 177.555 177.584 -0.023 0.000 1.308 227 A CA -0.296 51.724 52.037 -0.028 0.000 0.949 227 A CB 0.048 18.878 19.000 -0.283 0.000 1.148 227 A HN 0.479 nan 8.150 nan 0.000 0.545 228 L N 2.043 123.302 121.223 0.060 0.000 2.319 228 L HA 0.616 4.956 4.340 0.000 0.000 0.267 228 L C 0.732 177.624 176.870 0.037 0.000 1.011 228 L CA -0.855 53.973 54.840 -0.019 0.000 0.818 228 L CB 2.353 44.275 42.059 -0.228 0.000 1.316 228 L HN 0.745 nan 8.230 nan 0.000 0.432 229 T N -3.066 111.488 114.554 -0.000 0.000 2.928 229 T HA 0.230 4.580 4.350 0.000 0.000 0.284 229 T C 0.736 175.447 174.700 0.017 0.000 1.008 229 T CA -0.647 61.475 62.100 0.036 0.000 1.057 229 T CB 1.084 69.984 68.868 0.055 0.000 1.018 229 T HN 0.595 nan 8.240 nan 0.000 0.493 230 N N -0.007 118.714 118.700 0.036 0.000 2.132 230 N HA -0.196 4.545 4.740 0.000 0.000 0.191 230 N C 1.283 176.844 175.510 0.085 0.000 1.015 230 N CA 1.476 54.529 53.050 0.005 0.000 0.864 230 N CB -0.484 38.027 38.487 0.040 0.000 1.006 230 N HN 0.692 nan 8.380 nan 0.000 0.430 231 Y N 1.955 122.254 120.300 -0.002 0.000 2.049 231 Y HA -0.288 4.263 4.550 0.000 0.000 0.277 231 Y C 2.197 178.083 175.900 -0.023 0.000 1.143 231 Y CA 1.755 59.858 58.100 0.004 0.000 1.115 231 Y CB -0.102 38.352 38.460 -0.009 0.000 0.975 231 Y HN 0.108 nan 8.280 nan 0.000 0.487 232 E N -0.645 119.581 120.200 0.044 0.000 2.097 232 E HA -0.257 4.093 4.350 0.000 0.000 0.196 232 E C 2.195 178.679 176.600 -0.194 0.000 1.000 232 E CA 1.726 58.072 56.400 -0.089 0.000 0.804 232 E CB -0.476 29.191 29.700 -0.056 0.000 0.740 232 E HN 0.373 nan 8.360 nan 0.000 0.454 233 V N 1.687 121.444 119.914 -0.263 0.000 2.233 233 V HA -0.327 3.793 4.120 0.000 0.000 0.247 233 V C 2.446 178.508 176.094 -0.054 0.000 1.050 233 V CA 1.997 64.077 62.300 -0.366 0.000 1.010 233 V CB -0.941 30.544 31.823 -0.564 0.000 0.637 233 V HN 0.366 nan 8.190 nan 0.000 0.444 234 A N 0.390 123.254 122.820 0.073 0.000 1.849 234 A HA -0.354 3.967 4.320 0.000 0.000 0.217 234 A C 2.149 179.662 177.584 -0.118 0.000 1.202 234 A CA 2.551 54.623 52.037 0.058 0.000 0.629 234 A CB -1.047 17.934 19.000 -0.033 0.000 0.834 234 A HN 0.588 nan 8.150 nan 0.000 0.447 235 N N -0.511 118.042 118.700 -0.246 0.000 2.005 235 N HA -0.170 4.570 4.740 0.000 0.000 0.199 235 N C 1.801 177.262 175.510 -0.082 0.000 1.054 235 N CA 2.578 55.488 53.050 -0.234 0.000 0.864 235 N CB -1.034 37.247 38.487 -0.343 0.000 1.063 235 N HN 0.464 nan 8.380 nan 0.000 0.428 236 T N 1.899 116.434 114.554 -0.032 0.000 2.649 236 T HA -0.162 4.188 4.350 0.000 0.000 0.268 236 T C 2.060 176.843 174.700 0.139 0.000 1.036 236 T CA 1.767 63.915 62.100 0.081 0.000 1.157 236 T CB -0.360 68.611 68.868 0.172 0.000 0.861 236 T HN 0.293 nan 8.240 nan 0.000 0.445 237 I N 1.122 121.777 120.570 0.142 0.000 2.179 237 I HA -0.201 3.969 4.170 0.000 0.000 0.242 237 I C 2.411 178.603 176.117 0.125 0.000 1.088 237 I CA 1.408 62.785 61.300 0.130 0.000 1.357 237 I CB -0.630 37.369 38.000 -0.002 0.000 1.051 237 I HN 0.335 nan 8.210 nan 0.000 0.409 238 N N 1.107 119.826 118.700 0.031 0.000 2.037 238 N HA -0.229 4.511 4.740 0.000 0.000 0.196 238 N C 1.582 177.150 175.510 0.097 0.000 1.034 238 N CA 1.748 54.824 53.050 0.043 0.000 0.861 238 N CB -0.204 38.260 38.487 -0.038 0.000 1.039 238 N HN 0.346 nan 8.380 nan 0.000 0.427 239 N N 0.894 119.631 118.700 0.062 0.000 2.104 239 N HA -0.128 4.612 4.740 0.000 0.000 0.190 239 N C 1.393 176.927 175.510 0.041 0.000 1.024 239 N CA 1.264 54.339 53.050 0.042 0.000 0.853 239 N CB -0.482 38.020 38.487 0.025 0.000 1.008 239 N HN 0.263 nan 8.380 nan 0.000 0.424 240 A N -1.228 121.653 122.820 0.102 0.000 2.167 240 A HA 0.129 4.449 4.320 0.000 0.000 0.214 240 A C 1.268 178.758 177.584 -0.157 0.000 1.151 240 A CA 0.521 52.558 52.037 -0.000 0.000 0.735 240 A CB -0.294 18.763 19.000 0.094 0.000 0.802 240 A HN 0.186 nan 8.150 nan 0.000 0.467 241 F N -1.293 118.594 119.950 -0.106 0.000 2.712 241 F HA 0.440 4.967 4.527 0.000 0.000 0.297 241 F C 1.329 177.135 175.800 0.009 0.000 1.114 241 F CA 0.584 58.588 58.000 0.007 0.000 1.305 241 F CB 0.666 39.766 39.000 0.168 0.000 1.086 241 F HN 0.384 nan 8.300 nan 0.000 0.599 259 H N 1.340 120.430 119.070 0.032 0.000 2.572 259 H HA 0.549 5.105 4.556 0.000 0.000 0.359 259 H C -0.508 174.851 175.328 0.052 0.000 1.134 259 H CA -0.665 55.413 56.048 0.049 0.000 1.187 259 H CB 2.448 32.254 29.762 0.073 0.000 1.597 259 H HN 0.113 nan 8.280 nan 0.000 0.524 260 S N 1.578 117.308 115.700 0.050 0.000 2.549 260 S HA 0.143 4.613 4.470 0.000 0.000 0.279 260 S C -0.288 174.320 174.600 0.013 0.000 1.321 260 S CA -0.385 57.829 58.200 0.023 0.000 1.054 260 S CB 0.344 63.515 63.200 -0.048 0.000 0.899 260 S HN 0.634 nan 8.310 nan 0.000 0.497 261 S N 3.295 119.035 115.700 0.066 0.000 2.775 261 S HA 0.685 5.156 4.470 0.000 0.000 0.277 261 S C -0.887 173.792 174.600 0.132 0.000 1.156 261 S CA -0.932 57.340 58.200 0.119 0.000 1.081 261 S CB 0.335 63.846 63.200 0.518 0.000 1.054 261 S HN 0.738 nan 8.310 nan 0.000 0.482 265 S N 1.473 117.259 115.700 0.143 0.000 2.526 265 S HA 0.128 4.599 4.470 0.000 0.000 0.247 265 S C 1.507 176.201 174.600 0.157 0.000 1.076 265 S CA -0.318 57.986 58.200 0.174 0.000 1.105 265 S CB 0.483 63.811 63.200 0.213 0.000 0.793 265 S HN 0.363 nan 8.310 nan 0.000 0.458 266 S N 2.385 118.160 115.700 0.125 0.000 2.355 266 S HA -0.095 4.375 4.470 0.000 0.000 0.222 266 S C 2.033 176.712 174.600 0.131 0.000 1.031 266 S CA 1.060 59.325 58.200 0.107 0.000 0.993 266 S CB -0.089 63.161 63.200 0.083 0.000 0.859 266 S HN 0.618 nan 8.310 nan 0.000 0.453 267 K N 1.342 121.836 120.400 0.156 0.000 2.001 267 K HA -0.157 4.163 4.320 0.000 0.000 0.214 267 K C 2.208 178.961 176.600 0.255 0.000 1.050 267 K CA 1.468 57.879 56.287 0.207 0.000 0.934 267 K CB -0.459 32.175 32.500 0.223 0.000 0.718 267 K HN 0.283 nan 8.250 nan 0.000 0.443 268 A N 1.285 124.272 122.820 0.278 0.000 1.917 268 A HA -0.260 4.060 4.320 0.000 0.000 0.219 268 A C 2.030 179.729 177.584 0.191 0.000 1.182 268 A CA 2.204 54.370 52.037 0.213 0.000 0.633 268 A CB -0.596 18.552 19.000 0.247 0.000 0.819 268 A HN 0.445 nan 8.150 nan 0.000 0.448 269 K N 0.029 120.534 120.400 0.174 0.000 2.001 269 K HA -0.233 4.087 4.320 0.000 0.000 0.214 269 K C 2.097 178.755 176.600 0.096 0.000 1.050 269 K CA 2.193 58.544 56.287 0.108 0.000 0.934 269 K CB -0.251 32.294 32.500 0.075 0.000 0.718 269 K HN 0.656 nan 8.250 nan 0.000 0.443 270 E N -0.526 119.736 120.200 0.102 0.000 2.011 270 E HA -0.146 4.204 4.350 0.000 0.000 0.191 270 E C 1.890 178.547 176.600 0.094 0.000 0.980 270 E CA 0.963 57.417 56.400 0.090 0.000 0.814 270 E CB -0.097 29.657 29.700 0.089 0.000 0.775 270 E HN 0.174 nan 8.360 nan 0.000 0.454 271 L N 0.519 121.810 121.223 0.114 0.000 2.131 271 L HA -0.116 4.224 4.340 0.000 0.000 0.210 271 L C 2.050 178.932 176.870 0.020 0.000 1.092 271 L CA 1.187 56.087 54.840 0.100 0.000 0.759 271 L CB -0.352 41.833 42.059 0.211 0.000 0.903 271 L HN 0.297 nan 8.230 nan 0.000 0.435 272 L N -1.631 119.591 121.223 -0.001 0.000 2.638 272 L HA 0.169 4.509 4.340 0.000 0.000 0.232 272 L C 0.618 177.599 176.870 0.186 0.000 1.099 272 L CA 0.257 55.091 54.840 -0.011 0.000 0.883 272 L CB -0.372 41.595 42.059 -0.153 0.000 1.136 272 L HN 0.197 nan 8.230 nan 0.000 0.492 273 D N -0.901 119.602 120.400 0.171 0.000 2.907 273 D HA -0.301 4.339 4.640 0.000 0.000 0.226 273 D C -0.185 176.211 176.300 0.160 0.000 1.141 273 D CA 0.401 54.522 54.000 0.202 0.000 0.779 273 D CB -1.233 39.732 40.800 0.275 0.000 1.095 273 D HN 0.099 nan 8.370 nan 0.000 0.430 274 F N 1.095 121.002 119.950 -0.072 0.000 2.421 274 F HA 0.620 5.147 4.527 0.000 0.000 0.337 274 F C 0.026 175.735 175.800 -0.152 0.000 1.105 274 F CA 0.121 57.971 58.000 -0.249 0.000 1.049 274 F CB 1.317 40.212 39.000 -0.176 0.000 1.139 274 F HN 0.036 nan 8.300 nan 0.000 0.479 275 S N 2.217 117.166 115.700 -1.251 0.000 2.537 275 S HA 0.519 4.990 4.470 0.000 0.000 0.270 275 S C -0.843 173.120 174.600 -1.062 0.000 1.142 275 S CA -0.758 56.858 58.200 -0.974 0.000 0.870 275 S CB 0.965 63.917 63.200 -0.413 0.000 1.112 275 S HN 0.866 nan 8.310 nan 0.000 0.466 276 T N 0.222 114.392 114.554 -0.640 0.000 2.884 276 T HA 0.337 4.687 4.350 0.000 0.000 0.298 276 T C 0.185 174.790 174.700 -0.158 0.000 0.998 276 T CA -0.339 61.592 62.100 -0.281 0.000 1.124 276 T CB 0.491 69.363 68.868 0.006 0.000 0.931 276 T HN 0.547 nan 8.240 nan 0.000 0.531 277 D N 1.118 121.465 120.400 -0.089 0.000 2.103 277 D HA 0.030 4.670 4.640 0.000 0.000 0.199 277 D C 0.387 176.548 176.300 -0.232 0.000 0.978 277 D CA 1.330 55.215 54.000 -0.191 0.000 0.829 277 D CB -0.076 40.560 40.800 -0.273 0.000 0.981 277 D HN 0.655 nan 8.370 nan 0.000 0.464 278 Y N 0.588 120.942 120.300 0.090 0.000 2.408 278 Y HA 0.270 4.821 4.550 0.000 0.000 0.324 278 Y C 0.850 176.811 175.900 0.103 0.000 1.302 278 Y CA -0.907 57.252 58.100 0.098 0.000 1.384 278 Y CB 0.634 39.175 38.460 0.135 0.000 1.367 278 Y HN -0.094 nan 8.280 nan 0.000 0.525 279 N N -1.614 117.262 118.700 0.293 0.000 2.571 279 N HA 0.206 4.946 4.740 0.000 0.000 0.273 279 N C -0.187 175.483 175.510 0.266 0.000 1.340 279 N CA -0.832 52.374 53.050 0.261 0.000 0.789 279 N CB 0.348 38.944 38.487 0.183 0.000 1.514 279 N HN 0.494 nan 8.380 nan 0.000 0.499 280 F N 0.591 120.636 119.950 0.157 0.000 2.063 280 F HA -0.192 4.335 4.527 0.000 0.000 0.298 280 F C 2.306 178.145 175.800 0.064 0.000 1.109 280 F CA 2.702 60.765 58.000 0.106 0.000 1.212 280 F CB -0.481 38.525 39.000 0.010 0.000 0.973 280 F HN 0.718 nan 8.300 nan 0.000 0.480 281 A N -0.675 122.278 122.820 0.221 0.000 1.865 281 A HA -0.234 4.086 4.320 0.000 0.000 0.217 281 A C 2.159 179.764 177.584 0.035 0.000 1.191 281 A CA 2.511 54.621 52.037 0.121 0.000 0.623 281 A CB -1.505 17.572 19.000 0.128 0.000 0.826 281 A HN 0.453 nan 8.150 nan 0.000 0.444 282 T N 0.194 114.792 114.554 0.073 0.000 2.759 282 T HA -0.029 4.321 4.350 0.000 0.000 0.269 282 T C 2.098 176.811 174.700 0.021 0.000 1.042 282 T CA 1.660 63.818 62.100 0.096 0.000 1.140 282 T CB -0.367 68.616 68.868 0.191 0.000 0.864 282 T HN 0.613 nan 8.240 nan 0.000 0.455 283 A N 0.747 123.474 122.820 -0.154 0.000 1.898 283 A HA 0.092 4.412 4.320 0.000 0.000 0.214 283 A C 2.550 179.841 177.584 -0.488 0.000 1.183 283 A CA 0.707 52.354 52.037 -0.650 0.000 0.622 283 A CB -0.824 17.554 19.000 -1.037 0.000 0.824 283 A HN 0.322 nan 8.150 nan 0.000 0.444 284 V N 0.636 120.355 119.914 -0.324 0.000 2.380 284 V HA -0.307 3.813 4.120 0.000 0.000 0.251 284 V C 2.315 178.393 176.094 -0.026 0.000 1.063 284 V CA 2.413 64.631 62.300 -0.136 0.000 1.055 284 V CB -0.871 30.913 31.823 -0.066 0.000 0.657 284 V HN 0.655 nan 8.190 nan 0.000 0.455 285 E N -0.556 119.612 120.200 -0.054 0.000 2.274 285 E HA -0.220 4.130 4.350 0.000 0.000 0.194 285 E C 2.199 178.768 176.600 -0.051 0.000 0.996 285 E CA 1.038 57.414 56.400 -0.041 0.000 0.840 285 E CB -0.005 29.683 29.700 -0.021 0.000 0.772 285 E HN 0.708 nan 8.360 nan 0.000 0.491 286 E N 0.708 120.844 120.200 -0.107 0.000 2.122 286 E HA -0.080 4.270 4.350 0.000 0.000 0.190 286 E C 1.967 178.464 176.600 -0.172 0.000 0.977 286 E CA 0.295 56.626 56.400 -0.114 0.000 0.820 286 E CB 0.167 29.793 29.700 -0.123 0.000 0.770 286 E HN 0.190 nan 8.360 nan 0.000 0.462 287 I N 0.581 121.042 120.570 -0.183 0.000 2.252 287 I HA -0.249 3.921 4.170 0.000 0.000 0.245 287 I C 2.483 178.477 176.117 -0.206 0.000 1.102 287 I CA 1.454 62.657 61.300 -0.162 0.000 1.385 287 I CB -0.398 37.471 38.000 -0.219 0.000 1.064 287 I HN 0.282 nan 8.210 nan 0.000 0.414 288 H N 1.068 119.926 119.070 -0.353 0.000 2.289 288 H HA -0.235 4.321 4.556 0.000 0.000 0.296 288 H C 2.175 177.277 175.328 -0.377 0.000 1.091 288 H CA 1.877 57.559 56.048 -0.608 0.000 1.274 288 H CB -0.174 29.108 29.762 -0.801 0.000 1.364 288 H HN 0.087 nan 8.280 nan 0.000 0.490 289 L N 0.739 121.794 121.223 -0.280 0.000 2.043 289 L HA -0.095 4.245 4.340 0.000 0.000 0.212 289 L C 0.983 177.654 176.870 -0.332 0.000 1.075 289 L CA 1.313 55.996 54.840 -0.261 0.000 0.752 289 L CB -1.052 40.936 42.059 -0.119 0.000 0.891 289 L HN 0.333 nan 8.230 nan 0.000 0.432 293 G N 0.000 108.819 108.800 0.031 0.000 5.446 293 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 293 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 293 G CA 0.000 45.130 45.100 0.050 0.000 0.502 293 G HN 0.000 nan 8.290 nan 0.000 0.925