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 3puf_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDLSELERDN TGRCRLSSPV PAVCRKEPCV LGVDEAGRGP VLGPMVYAIC DATA SEQUENCE YCPLPRLADL EALKVADSKT LLESERERLF AKMEDTDFVG WALDVLSPNL DATA SEQUENCE ISTSMLGRVK YNLNSLSHDT ATGLIQYALD QGVNVTQVFV DTVGMPETYQ DATA SEQUENCE ARLQQSFPGI EVTVKAKADA LYPVVSAASI CAKVARDQAV KKWQFVEKLQ DATA SEQUENCE XXXTDYGSGY PNDPKTKAWL KEHVEPVFGF PQFVRFSWRT AQTILEKEAE DATA SEQUENCE DVIWEDSXXX XXXXXXXXXX XXXXXXXXXX XXXSHRYFLE RGLESATSL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.443 176.300 0.238 0.000 1.140 1 M CA 0.000 55.414 55.300 0.190 0.000 0.988 1 M CB 0.000 32.675 32.600 0.125 0.000 1.302 2 D N 2.503 123.001 120.400 0.164 0.000 2.326 2 D HA 0.441 5.080 4.640 -0.000 0.000 0.248 2 D C -0.515 175.849 176.300 0.106 0.000 1.001 2 D CA -0.512 53.552 54.000 0.107 0.000 0.961 2 D CB 1.702 42.531 40.800 0.049 0.000 1.183 2 D HN 0.502 nan 8.370 nan 0.000 0.502 3 L N 2.157 123.392 121.223 0.019 0.000 2.423 3 L HA 0.072 4.412 4.340 -0.000 0.000 0.249 3 L C 1.842 178.730 176.870 0.029 0.000 1.276 3 L CA -0.409 54.448 54.840 0.029 0.000 1.199 3 L CB -0.144 41.868 42.059 -0.077 0.000 1.407 3 L HN 0.431 nan 8.230 nan 0.000 0.410 4 S N -0.721 115.010 115.700 0.053 0.000 2.406 4 S HA -0.170 4.300 4.470 -0.000 0.000 0.228 4 S C 2.046 176.666 174.600 0.033 0.000 1.020 4 S CA 0.885 59.107 58.200 0.037 0.000 0.965 4 S CB -0.148 63.077 63.200 0.041 0.000 0.798 4 S HN 0.593 nan 8.310 nan 0.000 0.488 5 E N 1.848 122.078 120.200 0.050 0.000 2.273 5 E HA 0.032 4.382 4.350 -0.000 0.000 0.198 5 E C 1.860 178.474 176.600 0.023 0.000 1.002 5 E CA 1.416 57.841 56.400 0.041 0.000 0.828 5 E CB -1.193 28.546 29.700 0.064 0.000 0.747 5 E HN 0.786 nan 8.360 nan 0.000 0.491 6 L N -0.439 120.800 121.223 0.027 0.000 2.610 6 L HA 0.118 4.458 4.340 -0.000 0.000 0.232 6 L C 2.905 179.771 176.870 -0.006 0.000 1.149 6 L CA 0.937 55.790 54.840 0.022 0.000 0.872 6 L CB -0.255 41.831 42.059 0.045 0.000 0.992 6 L HN 0.520 nan 8.230 nan 0.000 0.447 7 E N 1.756 121.948 120.200 -0.013 0.000 2.299 7 E HA -0.089 4.261 4.350 -0.000 0.000 0.193 7 E C 1.174 177.737 176.600 -0.063 0.000 0.998 7 E CA 0.095 56.478 56.400 -0.027 0.000 0.851 7 E CB -0.190 29.503 29.700 -0.012 0.000 0.795 7 E HN 0.606 nan 8.360 nan 0.000 0.492 8 R N -0.269 120.190 120.500 -0.068 0.000 2.459 8 R HA 0.489 4.828 4.340 -0.000 0.000 0.281 8 R C 0.067 176.273 176.300 -0.157 0.000 1.050 8 R CA 0.094 56.140 56.100 -0.089 0.000 1.055 8 R CB -0.156 30.111 30.300 -0.055 0.000 1.045 8 R HN 0.112 nan 8.270 nan 0.000 0.495 9 D N 1.741 122.038 120.400 -0.171 0.000 2.533 9 D HA -0.042 4.598 4.640 -0.000 0.000 0.236 9 D C -0.467 175.701 176.300 -0.221 0.000 1.137 9 D CA 0.179 54.038 54.000 -0.235 0.000 0.867 9 D CB 0.311 41.008 40.800 -0.171 0.000 1.170 9 D HN 0.603 nan 8.370 nan 0.000 0.474 10 N N 0.332 118.832 118.700 -0.333 0.000 2.399 10 N HA 0.441 5.181 4.740 -0.000 0.000 0.280 10 N C 0.008 175.485 175.510 -0.056 0.000 1.008 10 N CA -0.540 52.394 53.050 -0.193 0.000 0.894 10 N CB 2.031 40.392 38.487 -0.210 0.000 1.273 10 N HN 0.277 nan 8.380 nan 0.000 0.486 11 T N 0.002 114.569 114.554 0.022 0.000 3.016 11 T HA 0.346 4.696 4.350 -0.000 0.000 0.271 11 T C 0.746 175.500 174.700 0.090 0.000 0.968 11 T CA 0.206 62.352 62.100 0.076 0.000 0.891 11 T CB 0.825 69.711 68.868 0.030 0.000 1.149 11 T HN 0.507 nan 8.240 nan 0.000 0.524 12 G N 1.046 109.891 108.800 0.076 0.000 3.009 12 G HA2 0.559 4.518 3.960 -0.000 0.000 0.193 12 G HA3 0.559 4.518 3.960 -0.000 0.000 0.193 12 G C -0.651 174.298 174.900 0.082 0.000 1.636 12 G CA -0.495 44.649 45.100 0.074 0.000 0.832 12 G HN 0.149 nan 8.290 nan 0.000 0.795 13 R N -1.393 119.146 120.500 0.065 0.000 2.778 13 R HA 0.620 4.960 4.340 -0.000 0.000 0.277 13 R C -1.735 174.599 176.300 0.056 0.000 0.977 13 R CA -0.429 55.711 56.100 0.066 0.000 0.950 13 R CB 2.073 32.407 30.300 0.056 0.000 1.165 13 R HN 0.416 nan 8.270 nan 0.000 0.474 14 C N 3.067 122.405 119.300 0.064 0.000 2.571 14 C HA 0.425 4.885 4.460 -0.000 0.000 0.343 14 C C -0.691 174.333 174.990 0.056 0.000 1.082 14 C CA -0.605 58.445 59.018 0.054 0.000 1.339 14 C CB 0.440 28.215 27.740 0.059 0.000 1.893 14 C HN 0.855 nan 8.230 nan 0.000 0.445 15 R N 4.180 124.697 120.500 0.028 0.000 2.312 15 R HA 0.811 5.151 4.340 -0.000 0.000 0.311 15 R C -1.494 174.821 176.300 0.025 0.000 1.004 15 R CA -0.375 55.723 56.100 -0.003 0.000 0.902 15 R CB 0.798 31.044 30.300 -0.090 0.000 1.073 15 R HN 0.710 nan 8.270 nan 0.000 0.457 16 L N 2.605 123.876 121.223 0.079 0.000 2.408 16 L HA 0.476 4.816 4.340 -0.000 0.000 0.268 16 L C -0.960 176.021 176.870 0.186 0.000 0.986 16 L CA -0.194 54.753 54.840 0.179 0.000 0.820 16 L CB 2.358 44.612 42.059 0.325 0.000 1.303 16 L HN 0.808 nan 8.230 nan 0.000 0.411 17 S N -0.230 115.465 115.700 -0.007 0.000 2.556 17 S HA 0.792 5.261 4.470 -0.000 0.000 0.271 17 S C -0.622 173.550 174.600 -0.713 0.000 1.135 17 S CA -0.783 57.244 58.200 -0.289 0.000 0.858 17 S CB 1.692 64.885 63.200 -0.011 0.000 1.114 17 S HN 0.585 nan 8.310 nan 0.000 0.468 18 S N 1.197 116.143 115.700 -1.255 0.000 2.610 18 S HA 0.660 5.130 4.470 -0.000 0.000 0.273 18 S C -2.608 171.744 174.600 -0.415 0.000 1.274 18 S CA -1.087 56.488 58.200 -1.042 0.000 1.023 18 S CB -0.108 62.182 63.200 -1.517 0.000 0.962 18 S HN 0.701 nan 8.310 nan 0.000 0.523 19 P HA 0.080 nan 4.420 nan 0.000 0.268 19 P C -0.058 177.204 177.300 -0.063 0.000 1.204 19 P CA -0.351 62.688 63.100 -0.103 0.000 0.768 19 P CB 0.531 32.189 31.700 -0.069 0.000 0.842 20 V N 5.715 125.636 119.914 0.012 0.000 2.458 20 V HA 0.089 4.209 4.120 -0.000 0.000 0.287 20 V C -1.987 174.144 176.094 0.061 0.000 1.009 20 V CA -1.276 61.079 62.300 0.092 0.000 1.091 20 V CB -0.610 31.247 31.823 0.058 0.000 0.960 20 V HN 0.513 nan 8.190 nan 0.000 0.476 21 P HA 0.230 nan 4.420 nan 0.000 0.269 21 P C 0.591 177.929 177.300 0.063 0.000 1.215 21 P CA 0.315 63.451 63.100 0.061 0.000 0.780 21 P CB 0.840 32.587 31.700 0.078 0.000 0.898 22 A N 2.318 125.164 122.820 0.044 0.000 1.908 22 A HA -0.169 4.151 4.320 -0.000 0.000 0.218 22 A C 1.951 179.558 177.584 0.039 0.000 1.181 22 A CA 2.105 54.161 52.037 0.032 0.000 0.627 22 A CB -1.637 17.378 19.000 0.024 0.000 0.818 22 A HN 0.412 nan 8.150 nan 0.000 0.445 23 V N -0.625 119.323 119.914 0.057 0.000 2.287 23 V HA -0.369 3.750 4.120 -0.000 0.000 0.248 23 V C 2.522 178.652 176.094 0.060 0.000 1.053 23 V CA 2.003 64.337 62.300 0.057 0.000 1.027 23 V CB -1.827 30.045 31.823 0.080 0.000 0.646 23 V HN 0.660 nan 8.190 nan 0.000 0.447 24 C N -0.000 119.357 119.300 0.095 0.000 2.409 24 C HA -0.131 4.329 4.460 -0.000 0.000 0.284 24 C C 2.926 177.937 174.990 0.034 0.000 1.354 24 C CA 1.077 60.159 59.018 0.106 0.000 1.787 24 C CB -1.463 26.407 27.740 0.217 0.000 1.900 24 C HN 0.518 nan 8.230 nan 0.000 0.520 25 R N 1.189 121.700 120.500 0.018 0.000 2.100 25 R HA -0.062 4.278 4.340 -0.000 0.000 0.220 25 R C 2.198 178.491 176.300 -0.012 0.000 1.091 25 R CA 1.284 57.377 56.100 -0.012 0.000 0.986 25 R CB -0.098 30.194 30.300 -0.013 0.000 0.888 25 R HN 0.688 nan 8.270 nan 0.000 0.444 26 K N 0.256 120.655 120.400 -0.001 0.000 2.056 26 K HA 0.090 4.410 4.320 -0.000 0.000 0.205 26 K C 0.594 177.191 176.600 -0.004 0.000 1.035 26 K CA 0.321 56.605 56.287 -0.004 0.000 0.955 26 K CB -0.151 32.348 32.500 -0.002 0.000 0.769 26 K HN -0.200 nan 8.250 nan 0.000 0.447 27 E N 2.786 122.987 120.200 0.002 0.000 2.398 27 E HA 0.102 4.451 4.350 -0.000 0.000 0.263 27 E C -2.218 174.383 176.600 0.002 0.000 1.046 27 E CA -1.984 54.416 56.400 -0.001 0.000 0.908 27 E CB 0.302 30.001 29.700 -0.003 0.000 0.963 27 E HN 0.255 nan 8.360 nan 0.000 0.431 28 P HA 0.090 nan 4.420 nan 0.000 0.276 28 P C -0.353 176.956 177.300 0.015 0.000 1.235 28 P CA -0.190 62.909 63.100 -0.002 0.000 0.772 28 P CB 0.531 32.228 31.700 -0.005 0.000 0.871 29 C N 2.965 122.275 119.300 0.017 0.000 2.351 29 C HA 0.521 4.981 4.460 -0.000 0.000 0.359 29 C C 0.615 175.640 174.990 0.059 0.000 1.193 29 C CA -0.429 58.621 59.018 0.054 0.000 2.270 29 C CB 1.654 29.439 27.740 0.075 0.000 2.369 29 C HN 0.438 nan 8.230 nan 0.000 0.553 30 V N 3.774 123.755 119.914 0.112 0.000 2.459 30 V HA 0.728 4.848 4.120 -0.000 0.000 0.295 30 V C -1.010 175.191 176.094 0.179 0.000 1.029 30 V CA -0.344 62.049 62.300 0.155 0.000 0.874 30 V CB 1.374 33.311 31.823 0.190 0.000 0.985 30 V HN 0.723 nan 8.190 nan 0.000 0.438 31 L N 6.260 127.580 121.223 0.161 0.000 2.346 31 L HA 0.986 5.326 4.340 -0.000 0.000 0.276 31 L C 0.191 177.167 176.870 0.177 0.000 1.006 31 L CA 0.261 55.193 54.840 0.153 0.000 0.817 31 L CB 1.898 43.985 42.059 0.047 0.000 1.272 31 L HN 0.760 nan 8.230 nan 0.000 0.421 32 G N 3.871 112.777 108.800 0.177 0.000 2.470 32 G HA2 0.620 4.579 3.960 -0.000 0.000 0.320 32 G HA3 0.620 4.579 3.960 -0.000 0.000 0.320 32 G C -1.725 173.270 174.900 0.158 0.000 1.245 32 G CA -0.451 44.748 45.100 0.165 0.000 0.935 32 G HN 0.492 nan 8.290 nan 0.000 0.476 33 V N 2.447 122.450 119.914 0.148 0.000 2.540 33 V HA 0.616 4.735 4.120 -0.000 0.000 0.302 33 V C -0.838 175.367 176.094 0.185 0.000 1.035 33 V CA -0.719 61.692 62.300 0.186 0.000 0.873 33 V CB 1.766 33.701 31.823 0.187 0.000 0.992 33 V HN 0.758 nan 8.190 nan 0.000 0.428 34 D N 1.676 122.178 120.400 0.170 0.000 2.596 34 D HA 0.646 5.286 4.640 -0.000 0.000 0.262 34 D C -1.113 175.109 176.300 -0.130 0.000 1.210 34 D CA -0.019 54.018 54.000 0.061 0.000 0.873 34 D CB 3.079 43.908 40.800 0.049 0.000 1.408 34 D HN 0.637 nan 8.370 nan 0.000 0.441 35 E N -1.175 118.863 120.200 -0.269 0.000 2.393 35 E HA 0.891 5.241 4.350 -0.000 0.000 0.273 35 E C -1.516 174.945 176.600 -0.232 0.000 0.918 35 E CA -1.096 55.003 56.400 -0.502 0.000 0.773 35 E CB 1.733 30.829 29.700 -1.008 0.000 1.275 35 E HN 0.680 nan 8.360 nan 0.000 0.451 36 A N -0.367 122.332 122.820 -0.200 0.000 2.429 36 A HA 0.834 5.154 4.320 -0.000 0.000 0.289 36 A C 0.670 178.188 177.584 -0.111 0.000 1.043 36 A CA -0.211 51.760 52.037 -0.109 0.000 0.722 36 A CB 0.965 19.915 19.000 -0.083 0.000 1.243 36 A HN 2.342 nan 8.150 nan 0.000 0.415 37 G N 1.461 110.205 108.800 -0.093 0.000 2.145 37 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.176 37 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.176 37 G C 0.911 175.739 174.900 -0.119 0.000 1.013 37 G CA 0.385 45.391 45.100 -0.158 0.000 0.689 37 G HN 0.762 nan 8.290 nan 0.000 0.506 38 R N 0.332 120.825 120.500 -0.013 0.000 2.090 38 R HA 0.004 4.344 4.340 -0.000 0.000 0.228 38 R C 2.516 178.952 176.300 0.226 0.000 1.110 38 R CA 2.147 58.303 56.100 0.093 0.000 0.973 38 R CB -0.511 29.843 30.300 0.090 0.000 0.869 38 R HN 0.510 nan 8.270 nan 0.000 0.440 39 G N 0.561 109.475 108.800 0.191 0.000 2.662 39 G HA2 0.077 4.037 3.960 -0.000 0.000 0.212 39 G HA3 0.077 4.037 3.960 -0.000 0.000 0.212 39 G C -2.042 172.882 174.900 0.040 0.000 1.141 39 G CA -0.302 44.987 45.100 0.316 0.000 0.797 39 G HN 0.301 nan 8.290 nan 0.000 0.531 40 P HA 0.207 nan 4.420 nan 0.000 0.271 40 P C 1.008 177.774 177.300 -0.890 0.000 1.218 40 P CA -0.293 62.313 63.100 -0.824 0.000 0.780 40 P CB 1.790 32.922 31.700 -0.946 0.000 0.901 41 V N 1.217 120.650 119.914 -0.802 0.000 2.667 41 V HA -0.087 4.032 4.120 -0.000 0.000 0.252 41 V C 1.028 176.541 176.094 -0.969 0.000 1.065 41 V CA 1.353 63.069 62.300 -0.972 0.000 1.083 41 V CB -0.822 30.690 31.823 -0.518 0.000 0.692 41 V HN 0.370 nan 8.190 nan 0.000 0.468 42 L N 0.127 120.779 121.223 -0.952 0.000 2.325 42 L HA 0.806 5.146 4.340 -0.000 0.000 0.278 42 L C 0.571 176.587 176.870 -1.423 0.000 1.023 42 L CA 1.008 55.109 54.840 -1.232 0.000 0.811 42 L CB 0.995 42.351 42.059 -1.172 0.000 1.249 42 L HN 0.349 nan 8.230 nan 0.000 0.431 43 G N 3.022 110.589 108.800 -2.055 0.000 2.760 43 G HA2 -0.111 3.848 3.960 -0.000 0.000 0.246 43 G HA3 -0.111 3.848 3.960 -0.000 0.000 0.246 43 G C -2.963 171.338 174.900 -0.999 0.000 1.359 43 G CA -0.689 43.362 45.100 -1.748 0.000 0.861 43 G HN 0.525 nan 8.290 nan 0.000 0.541 44 P HA 0.489 nan 4.420 nan 0.000 0.278 44 P C -0.401 176.739 177.300 -0.266 0.000 1.266 44 P CA -0.555 62.324 63.100 -0.367 0.000 0.807 44 P CB 1.061 32.678 31.700 -0.138 0.000 1.094 45 M N 1.102 120.624 119.600 -0.131 0.000 2.243 45 M HA 0.364 4.844 4.480 -0.000 0.000 0.324 45 M C -1.606 174.702 176.300 0.014 0.000 1.031 45 M CA -0.767 54.491 55.300 -0.070 0.000 0.949 45 M CB 1.208 33.800 32.600 -0.014 0.000 1.615 45 M HN -0.030 nan 8.290 nan 0.000 0.430 46 V N 5.511 125.416 119.914 -0.015 0.000 2.459 46 V HA 0.423 4.542 4.120 -0.000 0.000 0.295 46 V C -1.273 174.821 176.094 -0.001 0.000 1.029 46 V CA -0.538 61.780 62.300 0.030 0.000 0.874 46 V CB 1.439 33.262 31.823 -0.000 0.000 0.985 46 V HN 0.738 nan 8.190 nan 0.000 0.438 47 Y N 2.492 122.832 120.300 0.067 0.000 2.364 47 Y HA 0.752 5.302 4.550 -0.000 0.000 0.340 47 Y C 0.295 176.260 175.900 0.108 0.000 0.975 47 Y CA -0.314 57.842 58.100 0.093 0.000 1.089 47 Y CB 2.096 40.619 38.460 0.106 0.000 1.192 47 Y HN 0.762 nan 8.280 nan 0.000 0.454 48 A N 4.415 127.387 122.820 0.253 0.000 2.435 48 A HA 0.851 5.171 4.320 -0.000 0.000 0.304 48 A C -1.448 176.289 177.584 0.256 0.000 1.064 48 A CA -0.704 51.472 52.037 0.233 0.000 0.727 48 A CB 0.905 19.995 19.000 0.150 0.000 1.284 48 A HN 0.730 nan 8.150 nan 0.000 0.415 49 I N -0.945 119.796 120.570 0.285 0.000 2.545 49 I HA 0.768 4.938 4.170 -0.000 0.000 0.292 49 I C -0.623 175.689 176.117 0.325 0.000 1.040 49 I CA -0.616 60.855 61.300 0.286 0.000 1.068 49 I CB 1.627 39.794 38.000 0.278 0.000 1.251 49 I HN 0.633 nan 8.210 nan 0.000 0.424 50 C N 7.026 126.485 119.300 0.265 0.000 2.396 50 C HA 0.839 5.299 4.460 -0.000 0.000 0.321 50 C C -0.826 174.298 174.990 0.223 0.000 1.233 50 C CA -0.514 58.620 59.018 0.193 0.000 1.440 50 C CB 0.563 28.370 27.740 0.111 0.000 2.110 50 C HN 0.858 nan 8.230 nan 0.000 0.473 51 Y N 3.678 124.054 120.300 0.127 0.000 2.499 51 Y HA 0.855 5.405 4.550 -0.000 0.000 0.347 51 Y C -0.105 175.868 175.900 0.120 0.000 0.987 51 Y CA -0.956 57.205 58.100 0.102 0.000 1.044 51 Y CB 0.722 39.224 38.460 0.070 0.000 1.245 51 Y HN 0.953 nan 8.280 nan 0.000 0.461 52 C N 1.636 121.101 119.300 0.275 0.000 3.239 52 C HA 0.796 5.256 4.460 -0.000 0.000 0.329 52 C C -3.156 171.952 174.990 0.197 0.000 1.252 52 C CA -2.208 56.976 59.018 0.276 0.000 1.323 52 C CB 1.838 29.795 27.740 0.361 0.000 1.663 52 C HN 0.741 nan 8.230 nan 0.000 0.487 53 P HA 0.296 nan 4.420 nan 0.000 0.274 53 P C 0.765 178.063 177.300 -0.003 0.000 1.237 53 P CA -0.289 62.839 63.100 0.046 0.000 0.793 53 P CB 0.536 32.239 31.700 0.006 0.000 0.977 54 L N 3.196 124.420 121.223 0.003 0.000 2.013 54 L HA -0.157 4.182 4.340 -0.000 0.000 0.212 54 L C -0.632 176.211 176.870 -0.045 0.000 1.073 54 L CA 2.842 57.680 54.840 -0.004 0.000 0.753 54 L CB -2.136 39.928 42.059 0.009 0.000 0.890 54 L HN 0.516 nan 8.230 nan 0.000 0.432 55 P HA -0.134 nan 4.420 nan 0.000 0.217 55 P C 0.845 178.043 177.300 -0.171 0.000 1.150 55 P CA 1.284 64.323 63.100 -0.101 0.000 0.832 55 P CB 0.004 31.645 31.700 -0.098 0.000 0.787 56 R N -0.815 119.509 120.500 -0.293 0.000 2.547 56 R HA 0.217 4.557 4.340 -0.000 0.000 0.258 56 R C 1.709 177.805 176.300 -0.339 0.000 1.115 56 R CA -0.178 55.597 56.100 -0.541 0.000 1.152 56 R CB -0.817 28.704 30.300 -1.299 0.000 1.221 56 R HN 0.228 nan 8.270 nan 0.000 0.539 57 L N -0.282 120.862 121.223 -0.132 0.000 2.072 57 L HA -0.081 4.259 4.340 -0.000 0.000 0.205 57 L C 2.201 179.067 176.870 -0.007 0.000 1.079 57 L CA 1.186 56.009 54.840 -0.027 0.000 0.752 57 L CB -0.175 41.877 42.059 -0.012 0.000 0.906 57 L HN 0.327 nan 8.230 nan 0.000 0.436 58 A N -0.662 122.139 122.820 -0.031 0.000 1.969 58 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 58 A C 1.677 179.268 177.584 0.010 0.000 1.169 58 A CA 1.800 53.829 52.037 -0.012 0.000 0.635 58 A CB -0.475 18.511 19.000 -0.023 0.000 0.810 58 A HN 0.410 nan 8.150 nan 0.000 0.445 59 D N -0.624 119.774 120.400 -0.003 0.000 2.269 59 D HA -0.057 4.582 4.640 -0.000 0.000 0.208 59 D C 1.673 178.113 176.300 0.234 0.000 0.963 59 D CA 0.538 54.587 54.000 0.083 0.000 0.864 59 D CB -0.126 40.669 40.800 -0.009 0.000 0.936 59 D HN 0.428 nan 8.370 nan 0.000 0.505 60 L N 0.420 121.779 121.223 0.226 0.000 2.179 60 L HA -0.047 4.292 4.340 -0.000 0.000 0.208 60 L C 1.811 178.741 176.870 0.100 0.000 1.096 60 L CA 1.196 56.168 54.840 0.219 0.000 0.779 60 L CB 0.074 42.260 42.059 0.213 0.000 0.922 60 L HN -0.048 nan 8.230 nan 0.000 0.443 61 E N -0.384 119.856 120.200 0.066 0.000 2.152 61 E HA -0.151 4.198 4.350 -0.000 0.000 0.192 61 E C 2.213 178.832 176.600 0.031 0.000 0.983 61 E CA 0.754 57.174 56.400 0.033 0.000 0.818 61 E CB -0.137 29.573 29.700 0.016 0.000 0.758 61 E HN 0.617 nan 8.360 nan 0.000 0.467 62 A N 1.640 124.487 122.820 0.044 0.000 1.917 62 A HA -0.162 4.158 4.320 -0.000 0.000 0.219 62 A C 1.216 178.818 177.584 0.030 0.000 1.182 62 A CA 1.068 53.128 52.037 0.038 0.000 0.633 62 A CB -0.815 18.218 19.000 0.055 0.000 0.819 62 A HN 0.189 nan 8.150 nan 0.000 0.448 63 L N -3.388 117.854 121.223 0.032 0.000 2.312 63 L HA 0.653 4.993 4.340 -0.000 0.000 0.281 63 L C 0.749 177.623 176.870 0.007 0.000 1.070 63 L CA -0.019 54.828 54.840 0.012 0.000 0.805 63 L CB 0.603 42.661 42.059 -0.002 0.000 1.174 63 L HN 0.071 nan 8.230 nan 0.000 0.434 64 K N 2.238 122.639 120.400 0.001 0.000 3.256 64 K HA 0.218 4.538 4.320 -0.000 0.000 0.285 64 K C 0.737 177.335 176.600 -0.003 0.000 1.086 64 K CA 0.683 56.969 56.287 -0.001 0.000 1.125 64 K CB -0.816 31.683 32.500 -0.002 0.000 1.292 64 K HN 0.617 nan 8.250 nan 0.000 0.312 65 V N 0.635 120.548 119.914 -0.003 0.000 3.602 65 V HA 0.325 4.445 4.120 -0.000 0.000 0.289 65 V C 1.053 177.147 176.094 0.000 0.000 1.265 65 V CA 0.389 62.686 62.300 -0.006 0.000 1.202 65 V CB -0.998 30.815 31.823 -0.016 0.000 1.012 65 V HN 0.779 nan 8.190 nan 0.000 0.431 66 A N 1.339 124.159 122.820 -0.001 0.000 2.407 66 A HA 0.351 4.671 4.320 -0.000 0.000 0.248 66 A C 0.434 178.018 177.584 -0.001 0.000 1.082 66 A CA -0.159 51.877 52.037 -0.001 0.000 0.785 66 A CB 0.121 19.117 19.000 -0.007 0.000 1.020 66 A HN 0.644 nan 8.150 nan 0.000 0.489 67 D N 0.263 120.664 120.400 0.002 0.000 2.357 67 D HA 0.528 5.168 4.640 -0.000 0.000 0.242 67 D C -0.211 176.086 176.300 -0.005 0.000 1.153 67 D CA 0.668 54.669 54.000 0.001 0.000 0.918 67 D CB 1.232 42.037 40.800 0.008 0.000 1.181 67 D HN 0.821 nan 8.370 nan 0.000 0.435 68 S N -0.751 114.944 115.700 -0.007 0.000 2.543 68 S HA 0.542 5.012 4.470 -0.000 0.000 0.274 68 S C 0.468 175.060 174.600 -0.014 0.000 1.149 68 S CA -0.237 57.956 58.200 -0.011 0.000 0.866 68 S CB 1.149 64.341 63.200 -0.012 0.000 1.111 68 S HN 0.636 nan 8.310 nan 0.000 0.457 69 K N 0.192 120.582 120.400 -0.016 0.000 2.296 69 K HA 0.122 4.442 4.320 -0.000 0.000 0.200 69 K C 2.034 178.621 176.600 -0.022 0.000 1.048 69 K CA 2.294 58.569 56.287 -0.021 0.000 0.966 69 K CB -1.186 31.299 32.500 -0.024 0.000 0.754 69 K HN 1.269 nan 8.250 nan 0.000 0.466 70 T N -0.679 113.863 114.554 -0.020 0.000 2.942 70 T HA 0.137 4.487 4.350 -0.000 0.000 0.265 70 T C 1.089 175.777 174.700 -0.019 0.000 1.062 70 T CA -0.133 61.955 62.100 -0.020 0.000 1.139 70 T CB -0.616 68.242 68.868 -0.018 0.000 0.883 70 T HN 0.309 nan 8.240 nan 0.000 0.468 71 L N 1.909 123.121 121.223 -0.018 0.000 2.640 71 L HA 0.121 4.461 4.340 -0.000 0.000 0.280 71 L C 0.547 177.404 176.870 -0.022 0.000 1.229 71 L CA -0.185 54.644 54.840 -0.018 0.000 0.919 71 L CB 0.090 42.140 42.059 -0.015 0.000 1.168 71 L HN 0.280 nan 8.230 nan 0.000 0.496 72 L N 2.857 124.067 121.223 -0.022 0.000 2.466 72 L HA 0.100 4.440 4.340 -0.000 0.000 0.257 72 L C 1.769 178.621 176.870 -0.031 0.000 1.189 72 L CA 0.462 55.286 54.840 -0.026 0.000 0.813 72 L CB 0.779 42.824 42.059 -0.024 0.000 1.118 72 L HN 0.823 nan 8.230 nan 0.000 0.471 73 E N 0.375 120.553 120.200 -0.037 0.000 2.077 73 E HA -0.220 4.129 4.350 -0.000 0.000 0.193 73 E C 2.036 178.607 176.600 -0.047 0.000 0.989 73 E CA 1.733 58.105 56.400 -0.047 0.000 0.800 73 E CB -0.779 28.890 29.700 -0.051 0.000 0.746 73 E HN 0.851 nan 8.360 nan 0.000 0.452 74 S N -0.164 115.514 115.700 -0.037 0.000 2.383 74 S HA 0.012 4.481 4.470 -0.000 0.000 0.227 74 S C 2.347 176.934 174.600 -0.021 0.000 1.026 74 S CA 1.772 59.955 58.200 -0.030 0.000 0.981 74 S CB -0.368 62.817 63.200 -0.024 0.000 0.818 74 S HN 0.845 nan 8.310 nan 0.000 0.472 75 E N 1.955 122.143 120.200 -0.019 0.000 2.153 75 E HA -0.064 4.286 4.350 -0.000 0.000 0.194 75 E C 2.086 178.680 176.600 -0.008 0.000 0.988 75 E CA 1.298 57.691 56.400 -0.013 0.000 0.811 75 E CB -0.777 28.914 29.700 -0.014 0.000 0.746 75 E HN 0.767 nan 8.360 nan 0.000 0.466 76 R N -0.523 119.967 120.500 -0.016 0.000 2.093 76 R HA -0.000 4.339 4.340 -0.000 0.000 0.224 76 R C 2.458 178.761 176.300 0.005 0.000 1.101 76 R CA 1.182 57.276 56.100 -0.010 0.000 0.979 76 R CB -0.013 30.269 30.300 -0.030 0.000 0.877 76 R HN 0.529 nan 8.270 nan 0.000 0.441 77 E N 0.107 120.294 120.200 -0.022 0.000 2.153 77 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 77 E C 2.456 179.085 176.600 0.047 0.000 0.988 77 E CA 1.368 57.758 56.400 -0.018 0.000 0.811 77 E CB -0.017 29.650 29.700 -0.055 0.000 0.746 77 E HN 0.335 nan 8.360 nan 0.000 0.466 78 R N 1.006 121.523 120.500 0.027 0.000 2.092 78 R HA -0.041 4.299 4.340 -0.000 0.000 0.231 78 R C 2.118 178.438 176.300 0.032 0.000 1.119 78 R CA 1.205 57.321 56.100 0.027 0.000 0.970 78 R CB -1.388 28.918 30.300 0.010 0.000 0.864 78 R HN 0.110 nan 8.270 nan 0.000 0.440 79 L N -1.360 119.883 121.223 0.033 0.000 2.156 79 L HA 0.075 4.415 4.340 -0.000 0.000 0.208 79 L C 2.586 179.466 176.870 0.017 0.000 1.095 79 L CA 1.136 55.986 54.840 0.017 0.000 0.770 79 L CB -0.405 41.661 42.059 0.011 0.000 0.914 79 L HN 0.384 nan 8.230 nan 0.000 0.439 80 F N 1.049 120.941 119.950 -0.097 0.000 2.113 80 F HA -0.202 4.324 4.527 -0.000 0.000 0.297 80 F C 2.488 178.228 175.800 -0.100 0.000 1.103 80 F CA 1.358 59.271 58.000 -0.144 0.000 1.248 80 F CB -0.106 38.779 39.000 -0.192 0.000 0.999 80 F HN -0.013 nan 8.300 nan 0.000 0.475 81 A N -0.113 122.791 122.820 0.139 0.000 1.933 81 A HA -0.214 4.106 4.320 -0.000 0.000 0.218 81 A C 2.248 179.817 177.584 -0.025 0.000 1.175 81 A CA 1.687 53.768 52.037 0.074 0.000 0.628 81 A CB -0.780 18.272 19.000 0.087 0.000 0.814 81 A HN 0.429 nan 8.150 nan 0.000 0.444 82 K N -1.182 119.194 120.400 -0.039 0.000 2.209 82 K HA -0.041 4.278 4.320 -0.000 0.000 0.204 82 K C 1.917 178.442 176.600 -0.125 0.000 1.048 82 K CA 1.412 57.660 56.287 -0.064 0.000 0.940 82 K CB -0.187 32.286 32.500 -0.045 0.000 0.729 82 K HN 0.538 nan 8.250 nan 0.000 0.451 83 M N -0.196 119.295 119.600 -0.182 0.000 2.288 83 M HA -0.104 4.375 4.480 -0.000 0.000 0.266 83 M C 2.388 178.552 176.300 -0.226 0.000 1.072 83 M CA 1.668 56.818 55.300 -0.250 0.000 1.132 83 M CB 0.079 32.485 32.600 -0.324 0.000 1.386 83 M HN 0.230 nan 8.290 nan 0.000 0.432 84 E N 1.094 121.186 120.200 -0.180 0.000 2.150 84 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 84 E C 1.184 177.741 176.600 -0.071 0.000 0.985 84 E CA 1.693 58.049 56.400 -0.074 0.000 0.814 84 E CB -1.141 28.566 29.700 0.012 0.000 0.752 84 E HN 0.859 nan 8.360 nan 0.000 0.466 85 D N -1.058 119.293 120.400 -0.081 0.000 2.340 85 D HA 0.018 4.658 4.640 -0.000 0.000 0.220 85 D C 0.391 176.627 176.300 -0.107 0.000 1.039 85 D CA 0.502 54.461 54.000 -0.068 0.000 0.866 85 D CB 0.228 41.004 40.800 -0.040 0.000 0.913 85 D HN 0.155 nan 8.370 nan 0.000 0.523 86 T N 1.740 116.179 114.554 -0.192 0.000 2.761 86 T HA 0.018 4.367 4.350 -0.000 0.000 0.296 86 T C 0.861 175.386 174.700 -0.292 0.000 0.934 86 T CA -0.297 61.608 62.100 -0.326 0.000 1.091 86 T CB 1.241 69.765 68.868 -0.574 0.000 0.896 86 T HN 0.238 nan 8.240 nan 0.000 0.515 87 D N 2.567 122.881 120.400 -0.144 0.000 2.351 87 D HA -0.150 4.489 4.640 -0.000 0.000 0.216 87 D C 1.208 177.541 176.300 0.055 0.000 0.968 87 D CA 1.068 55.060 54.000 -0.013 0.000 0.899 87 D CB -0.173 40.673 40.800 0.077 0.000 0.907 87 D HN 0.702 nan 8.370 nan 0.000 0.514 88 F N -0.590 119.346 119.950 -0.024 0.000 2.711 88 F HA 0.339 4.866 4.527 -0.000 0.000 0.296 88 F C 0.664 176.433 175.800 -0.052 0.000 1.096 88 F CA -0.853 57.135 58.000 -0.020 0.000 1.280 88 F CB -0.212 38.785 39.000 -0.004 0.000 1.060 88 F HN -0.296 nan 8.300 nan 0.000 0.608 89 V N 2.624 122.289 119.914 -0.414 0.000 2.521 89 V HA 0.526 4.646 4.120 -0.000 0.000 0.286 89 V C 0.709 176.608 176.094 -0.325 0.000 1.034 89 V CA 0.132 62.247 62.300 -0.308 0.000 1.045 89 V CB 0.224 31.824 31.823 -0.371 0.000 0.974 89 V HN 0.479 nan 8.190 nan 0.000 0.480 90 G N 5.142 113.595 108.800 -0.579 0.000 2.498 90 G HA2 0.812 4.771 3.960 -0.000 0.000 0.312 90 G HA3 0.812 4.771 3.960 -0.000 0.000 0.312 90 G C -1.189 173.152 174.900 -0.932 0.000 1.230 90 G CA -0.644 43.822 45.100 -1.057 0.000 0.968 90 G HN 0.877 nan 8.290 nan 0.000 0.481 91 W N -0.999 119.989 121.300 -0.519 0.000 3.146 91 W HA 0.738 5.398 4.660 -0.000 0.000 0.319 91 W C -1.277 175.339 176.519 0.162 0.000 1.258 91 W CA -1.503 55.776 57.345 -0.110 0.000 1.189 91 W CB 1.414 30.809 29.460 -0.107 0.000 1.412 91 W HN 1.172 nan 8.180 nan 0.000 0.567 92 A N 2.674 125.845 122.820 0.585 0.000 2.459 92 A HA 0.735 5.055 4.320 -0.000 0.000 0.296 92 A C -2.205 175.627 177.584 0.412 0.000 1.039 92 A CA -0.579 51.715 52.037 0.429 0.000 0.698 92 A CB 1.770 20.946 19.000 0.293 0.000 1.261 92 A HN 0.453 nan 8.150 nan 0.000 0.405 93 L N 1.278 122.721 121.223 0.367 0.000 2.333 93 L HA 0.724 5.064 4.340 -0.000 0.000 0.269 93 L C -0.731 176.234 176.870 0.158 0.000 1.010 93 L CA -0.142 54.858 54.840 0.267 0.000 0.818 93 L CB 1.944 44.169 42.059 0.277 0.000 1.306 93 L HN 0.664 nan 8.230 nan 0.000 0.430 94 D N 0.957 121.452 120.400 0.159 0.000 2.386 94 D HA 0.324 4.964 4.640 -0.000 0.000 0.247 94 D C -1.285 175.101 176.300 0.143 0.000 1.336 94 D CA -0.092 53.985 54.000 0.128 0.000 0.976 94 D CB 1.956 42.831 40.800 0.124 0.000 1.257 94 D HN 0.088 nan 8.370 nan 0.000 0.570 95 V N 4.637 124.623 119.914 0.119 0.000 2.304 95 V HA 0.272 4.392 4.120 -0.000 0.000 0.262 95 V C 0.377 176.549 176.094 0.130 0.000 1.061 95 V CA -0.538 61.837 62.300 0.124 0.000 0.872 95 V CB 0.381 32.285 31.823 0.134 0.000 1.077 95 V HN 0.328 nan 8.190 nan 0.000 0.480 96 L N 5.103 126.394 121.223 0.114 0.000 2.315 96 L HA 0.329 4.668 4.340 -0.000 0.000 0.283 96 L C 1.039 177.965 176.870 0.093 0.000 1.089 96 L CA 0.332 55.229 54.840 0.095 0.000 0.833 96 L CB 0.893 42.997 42.059 0.075 0.000 1.170 96 L HN 0.738 nan 8.230 nan 0.000 0.442 97 S N 4.010 119.806 115.700 0.160 0.000 2.568 97 S HA 0.198 4.668 4.470 -0.000 0.000 0.282 97 S C -1.402 173.239 174.600 0.070 0.000 1.338 97 S CA -0.984 57.366 58.200 0.250 0.000 1.045 97 S CB 0.567 63.981 63.200 0.358 0.000 0.873 97 S HN 0.523 nan 8.310 nan 0.000 0.516 98 P HA -0.155 nan 4.420 nan 0.000 0.219 98 P C 1.069 178.372 177.300 0.004 0.000 1.146 98 P CA 1.510 64.507 63.100 -0.171 0.000 0.808 98 P CB -0.166 31.308 31.700 -0.377 0.000 0.779 99 N N -0.310 118.468 118.700 0.131 0.000 2.188 99 N HA -0.136 4.604 4.740 -0.000 0.000 0.184 99 N C 1.719 177.286 175.510 0.096 0.000 1.018 99 N CA 0.553 53.694 53.050 0.151 0.000 0.858 99 N CB -0.813 37.788 38.487 0.190 0.000 0.989 99 N HN -0.060 nan 8.380 nan 0.000 0.426 100 L N 0.236 121.509 121.223 0.083 0.000 2.109 100 L HA 0.155 4.495 4.340 -0.000 0.000 0.207 100 L C 1.773 178.659 176.870 0.027 0.000 1.086 100 L CA 1.202 56.076 54.840 0.056 0.000 0.760 100 L CB -0.328 41.766 42.059 0.059 0.000 0.910 100 L HN 0.270 nan 8.230 nan 0.000 0.437 101 I N -1.469 119.112 120.570 0.018 0.000 2.202 101 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 101 I C 2.413 178.569 176.117 0.065 0.000 1.091 101 I CA 1.250 62.561 61.300 0.019 0.000 1.368 101 I CB -0.510 37.478 38.000 -0.018 0.000 1.058 101 I HN 0.152 nan 8.210 nan 0.000 0.410 102 S N 0.498 116.248 115.700 0.084 0.000 2.351 102 S HA -0.228 4.242 4.470 -0.000 0.000 0.220 102 S C 2.201 176.844 174.600 0.071 0.000 1.035 102 S CA 2.330 60.609 58.200 0.131 0.000 1.031 102 S CB -0.720 62.596 63.200 0.194 0.000 0.928 102 S HN 0.653 nan 8.310 nan 0.000 0.433 103 T N 0.483 115.062 114.554 0.041 0.000 2.759 103 T HA -0.084 4.266 4.350 -0.000 0.000 0.269 103 T C 1.934 176.648 174.700 0.022 0.000 1.042 103 T CA 1.743 63.848 62.100 0.010 0.000 1.140 103 T CB -0.645 68.231 68.868 0.012 0.000 0.864 103 T HN 0.250 nan 8.240 nan 0.000 0.455 104 S N 1.447 117.170 115.700 0.038 0.000 2.355 104 S HA 0.107 4.576 4.470 -0.000 0.000 0.222 104 S C 2.129 176.773 174.600 0.074 0.000 1.031 104 S CA 1.472 59.712 58.200 0.066 0.000 0.993 104 S CB -0.430 62.735 63.200 -0.058 0.000 0.859 104 S HN 0.462 nan 8.310 nan 0.000 0.453 105 M N 0.263 119.887 119.600 0.041 0.000 2.254 105 M HA 0.048 4.528 4.480 -0.000 0.000 0.265 105 M C 0.661 176.978 176.300 0.028 0.000 1.066 105 M CA 0.912 56.239 55.300 0.044 0.000 1.123 105 M CB -0.142 32.495 32.600 0.063 0.000 1.388 105 M HN 0.165 nan 8.290 nan 0.000 0.425 106 L N 0.080 121.309 121.223 0.009 0.000 2.685 106 L HA 0.273 4.613 4.340 -0.000 0.000 0.233 106 L C 1.145 177.946 176.870 -0.116 0.000 1.173 106 L CA 0.067 54.875 54.840 -0.054 0.000 0.961 106 L CB -1.163 40.860 42.059 -0.060 0.000 1.217 106 L HN 0.028 nan 8.230 nan 0.000 0.478 107 G N -1.204 107.562 108.800 -0.057 0.000 2.653 107 G HA2 0.105 4.065 3.960 -0.000 0.000 0.265 107 G HA3 0.105 4.065 3.960 -0.000 0.000 0.265 107 G C 1.037 175.890 174.900 -0.077 0.000 1.237 107 G CA -0.421 44.641 45.100 -0.065 0.000 0.946 107 G HN 0.139 nan 8.290 nan 0.000 0.522 108 R N -1.724 118.736 120.500 -0.066 0.000 2.096 108 R HA -0.023 4.317 4.340 -0.000 0.000 0.235 108 R C 0.403 176.683 176.300 -0.033 0.000 1.127 108 R CA 0.732 56.801 56.100 -0.052 0.000 0.968 108 R CB -0.194 30.086 30.300 -0.035 0.000 0.861 108 R HN 0.238 nan 8.270 nan 0.000 0.440 109 V N 2.009 121.908 119.914 -0.024 0.000 2.398 109 V HA 0.169 4.288 4.120 -0.000 0.000 0.286 109 V C -0.034 176.062 176.094 0.003 0.000 1.026 109 V CA -0.830 61.458 62.300 -0.020 0.000 0.868 109 V CB 1.608 33.409 31.823 -0.037 0.000 0.982 109 V HN 0.052 nan 8.190 nan 0.000 0.443 110 K N 4.114 124.520 120.400 0.009 0.000 2.336 110 K HA 0.108 4.428 4.320 -0.000 0.000 0.290 110 K C -1.108 175.550 176.600 0.097 0.000 1.067 110 K CA -0.339 55.972 56.287 0.039 0.000 0.962 110 K CB 0.113 32.623 32.500 0.016 0.000 1.008 110 K HN 0.630 nan 8.250 nan 0.000 0.467 111 Y N 7.136 127.419 120.300 -0.028 0.000 2.535 111 Y HA 0.041 4.591 4.550 -0.000 0.000 0.349 111 Y C 0.164 176.047 175.900 -0.029 0.000 0.992 111 Y CA -1.755 56.330 58.100 -0.026 0.000 1.248 111 Y CB -0.203 38.248 38.460 -0.016 0.000 1.124 111 Y HN 0.571 nan 8.280 nan 0.000 0.520 112 N N 4.515 123.323 118.700 0.180 0.000 2.453 112 N HA -0.084 4.656 4.740 -0.000 0.000 0.253 112 N C 1.089 176.552 175.510 -0.080 0.000 1.252 112 N CA -0.222 52.837 53.050 0.016 0.000 0.917 112 N CB 1.253 39.731 38.487 -0.014 0.000 1.117 112 N HN 0.690 nan 8.380 nan 0.000 0.442 113 L N 1.835 122.993 121.223 -0.109 0.000 2.013 113 L HA -0.226 4.114 4.340 -0.000 0.000 0.212 113 L C 1.866 178.641 176.870 -0.157 0.000 1.073 113 L CA 1.794 56.565 54.840 -0.115 0.000 0.753 113 L CB -0.718 41.280 42.059 -0.102 0.000 0.890 113 L HN 0.576 nan 8.230 nan 0.000 0.432 114 N N -1.099 117.474 118.700 -0.212 0.000 2.223 114 N HA -0.146 4.594 4.740 -0.000 0.000 0.185 114 N C 1.818 177.005 175.510 -0.538 0.000 1.016 114 N CA 1.499 54.302 53.050 -0.412 0.000 0.863 114 N CB -0.075 38.164 38.487 -0.413 0.000 0.983 114 N HN 0.399 nan 8.380 nan 0.000 0.429 115 S N 1.471 117.029 115.700 -0.236 0.000 2.357 115 S HA -0.034 4.436 4.470 -0.000 0.000 0.221 115 S C 2.043 176.647 174.600 0.007 0.000 1.031 115 S CA 0.372 58.551 58.200 -0.035 0.000 0.982 115 S CB -0.176 63.148 63.200 0.207 0.000 0.853 115 S HN 0.283 nan 8.310 nan 0.000 0.458 116 L N 1.430 122.520 121.223 -0.222 0.000 2.083 116 L HA -0.069 4.271 4.340 -0.000 0.000 0.209 116 L C 1.998 178.768 176.870 -0.166 0.000 1.083 116 L CA 1.597 56.189 54.840 -0.413 0.000 0.752 116 L CB -0.489 41.155 42.059 -0.692 0.000 0.899 116 L HN 0.130 nan 8.230 nan 0.000 0.433 117 S N -0.956 114.681 115.700 -0.105 0.000 2.357 117 S HA -0.136 4.333 4.470 -0.000 0.000 0.221 117 S C 1.845 176.398 174.600 -0.078 0.000 1.031 117 S CA 1.142 59.350 58.200 0.014 0.000 0.982 117 S CB -0.547 62.768 63.200 0.191 0.000 0.853 117 S HN 0.602 nan 8.310 nan 0.000 0.458 118 H N 1.629 120.611 119.070 -0.147 0.000 2.395 118 H HA 0.081 4.637 4.556 -0.000 0.000 0.299 118 H C 1.726 177.050 175.328 -0.007 0.000 1.070 118 H CA 0.918 56.920 56.048 -0.077 0.000 1.356 118 H CB -0.587 29.089 29.762 -0.143 0.000 1.401 118 H HN 0.288 nan 8.280 nan 0.000 0.524 119 D N -0.348 120.118 120.400 0.111 0.000 2.144 119 D HA -0.085 4.554 4.640 -0.000 0.000 0.200 119 D C 1.870 178.189 176.300 0.033 0.000 0.978 119 D CA 1.314 55.376 54.000 0.104 0.000 0.833 119 D CB -0.291 40.617 40.800 0.180 0.000 0.961 119 D HN 0.330 nan 8.370 nan 0.000 0.470 120 T N 0.775 115.277 114.554 -0.086 0.000 2.746 120 T HA -0.091 4.259 4.350 -0.000 0.000 0.267 120 T C 2.030 176.622 174.700 -0.180 0.000 1.039 120 T CA 1.358 63.370 62.100 -0.147 0.000 1.142 120 T CB -0.204 68.525 68.868 -0.233 0.000 0.866 120 T HN 0.176 nan 8.240 nan 0.000 0.444 121 A N 1.982 124.616 122.820 -0.310 0.000 1.858 121 A HA -0.154 4.165 4.320 -0.000 0.000 0.216 121 A C 2.684 180.322 177.584 0.089 0.000 1.190 121 A CA 2.534 54.505 52.037 -0.110 0.000 0.617 121 A CB -1.522 17.482 19.000 0.006 0.000 0.827 121 A HN 0.611 nan 8.150 nan 0.000 0.443 122 T N -2.134 112.519 114.554 0.165 0.000 2.720 122 T HA -0.050 4.300 4.350 -0.000 0.000 0.268 122 T C 1.918 176.796 174.700 0.297 0.000 1.037 122 T CA 2.012 64.302 62.100 0.316 0.000 1.144 122 T CB -1.127 67.885 68.868 0.240 0.000 0.864 122 T HN 0.527 nan 8.240 nan 0.000 0.444 123 G N 1.404 110.308 108.800 0.175 0.000 2.469 123 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.220 123 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.220 123 G C 1.575 176.583 174.900 0.180 0.000 1.136 123 G CA 0.986 46.181 45.100 0.158 0.000 0.759 123 G HN 0.555 nan 8.290 nan 0.000 0.562 124 L N -0.060 121.254 121.223 0.152 0.000 2.131 124 L HA 0.121 4.461 4.340 -0.000 0.000 0.206 124 L C 2.803 179.774 176.870 0.168 0.000 1.087 124 L CA 0.391 55.335 54.840 0.172 0.000 0.767 124 L CB -0.254 41.901 42.059 0.160 0.000 0.917 124 L HN 0.184 nan 8.230 nan 0.000 0.441 125 I N -0.555 120.068 120.570 0.089 0.000 2.226 125 I HA -0.303 3.867 4.170 -0.000 0.000 0.245 125 I C 2.647 178.701 176.117 -0.105 0.000 1.100 125 I CA 1.126 62.357 61.300 -0.114 0.000 1.374 125 I CB -0.244 37.532 38.000 -0.373 0.000 1.057 125 I HN 0.289 nan 8.210 nan 0.000 0.413 126 Q N 0.557 120.450 119.800 0.156 0.000 2.079 126 Q HA -0.257 4.083 4.340 -0.000 0.000 0.200 126 Q C 2.141 178.209 176.000 0.113 0.000 0.974 126 Q CA 1.794 57.726 55.803 0.215 0.000 0.840 126 Q CB -0.620 28.300 28.738 0.304 0.000 0.898 126 Q HN 0.542 nan 8.270 nan 0.000 0.430 127 Y N 0.228 120.550 120.300 0.036 0.000 2.069 127 Y HA -0.330 4.220 4.550 -0.000 0.000 0.278 127 Y C 2.020 177.892 175.900 -0.045 0.000 1.175 127 Y CA 2.416 60.523 58.100 0.011 0.000 1.134 127 Y CB -0.868 37.613 38.460 0.035 0.000 0.965 127 Y HN 0.183 nan 8.280 nan 0.000 0.498 128 A N 0.456 123.234 122.820 -0.070 0.000 1.873 128 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 128 A C 2.363 179.762 177.584 -0.309 0.000 1.193 128 A CA 2.165 54.032 52.037 -0.283 0.000 0.629 128 A CB -1.351 17.468 19.000 -0.302 0.000 0.826 128 A HN 0.603 nan 8.150 nan 0.000 0.447 129 L N -0.318 120.780 121.223 -0.207 0.000 1.990 129 L HA -0.247 4.092 4.340 -0.000 0.000 0.213 129 L C 2.118 178.898 176.870 -0.150 0.000 1.072 129 L CA 1.810 56.556 54.840 -0.156 0.000 0.755 129 L CB -0.691 41.322 42.059 -0.076 0.000 0.889 129 L HN 0.392 nan 8.230 nan 0.000 0.432 130 D N -0.704 119.605 120.400 -0.152 0.000 2.263 130 D HA -0.159 4.481 4.640 -0.000 0.000 0.208 130 D C 1.847 178.011 176.300 -0.226 0.000 0.971 130 D CA 0.869 54.777 54.000 -0.154 0.000 0.867 130 D CB -0.121 40.604 40.800 -0.124 0.000 0.929 130 D HN 0.389 nan 8.370 nan 0.000 0.492 131 Q N -0.398 119.198 119.800 -0.340 0.000 2.280 131 Q HA 0.194 4.534 4.340 -0.000 0.000 0.202 131 Q C 1.225 177.095 176.000 -0.216 0.000 0.903 131 Q CA 0.246 55.846 55.803 -0.337 0.000 0.948 131 Q CB 0.746 29.173 28.738 -0.518 0.000 1.058 131 Q HN 0.359 nan 8.270 nan 0.000 0.493 132 G N 0.216 108.910 108.800 -0.177 0.000 2.179 132 G HA2 -0.268 3.691 3.960 -0.000 0.000 0.260 132 G HA3 -0.268 3.691 3.960 -0.000 0.000 0.260 132 G C 0.297 175.116 174.900 -0.135 0.000 0.977 132 G CA 0.264 45.288 45.100 -0.127 0.000 0.641 132 G HN 0.253 nan 8.290 nan 0.000 0.533 133 V N 1.113 120.902 119.914 -0.209 0.000 2.521 133 V HA 0.271 4.391 4.120 -0.000 0.000 0.286 133 V C 0.965 176.955 176.094 -0.172 0.000 1.034 133 V CA 0.086 62.241 62.300 -0.241 0.000 1.045 133 V CB 1.395 32.913 31.823 -0.508 0.000 0.974 133 V HN 0.367 nan 8.190 nan 0.000 0.480 134 N N 4.414 123.049 118.700 -0.108 0.000 3.245 134 N HA 0.049 4.789 4.740 -0.000 0.000 0.296 134 N C -0.521 174.942 175.510 -0.078 0.000 1.254 134 N CA -0.003 53.001 53.050 -0.077 0.000 1.190 134 N CB 0.575 39.036 38.487 -0.043 0.000 1.460 134 N HN 0.542 nan 8.380 nan 0.000 0.538 135 V N 2.472 122.315 119.914 -0.118 0.000 2.470 135 V HA 0.198 4.318 4.120 -0.000 0.000 0.276 135 V C 1.173 177.205 176.094 -0.104 0.000 1.040 135 V CA 0.563 62.791 62.300 -0.119 0.000 1.008 135 V CB 0.614 32.330 31.823 -0.178 0.000 0.990 135 V HN 0.711 nan 8.190 nan 0.000 0.477 136 T N 2.532 117.042 114.554 -0.074 0.000 2.975 136 T HA 0.359 4.708 4.350 -0.000 0.000 0.261 136 T C 0.406 175.054 174.700 -0.087 0.000 0.984 136 T CA -0.038 62.022 62.100 -0.066 0.000 0.911 136 T CB 0.157 69.003 68.868 -0.036 0.000 1.127 136 T HN 0.621 nan 8.240 nan 0.000 0.514 137 Q N 0.674 120.414 119.800 -0.100 0.000 2.271 137 Q HA 0.662 5.002 4.340 -0.000 0.000 0.268 137 Q C -2.002 173.857 176.000 -0.235 0.000 1.021 137 Q CA -0.718 54.977 55.803 -0.180 0.000 0.802 137 Q CB 3.352 32.064 28.738 -0.043 0.000 1.282 137 Q HN 0.141 nan 8.270 nan 0.000 0.431 138 V N 3.371 123.016 119.914 -0.447 0.000 2.531 138 V HA 0.549 4.669 4.120 -0.000 0.000 0.301 138 V C -1.275 174.432 176.094 -0.645 0.000 1.034 138 V CA -0.551 61.524 62.300 -0.375 0.000 0.865 138 V CB 1.211 32.855 31.823 -0.299 0.000 0.995 138 V HN 0.603 nan 8.190 nan 0.000 0.424 139 F N 3.964 123.797 119.950 -0.196 0.000 2.460 139 F HA 0.691 5.218 4.527 -0.000 0.000 0.341 139 F C -0.095 175.617 175.800 -0.147 0.000 1.130 139 F CA -0.766 57.073 58.000 -0.268 0.000 0.962 139 F CB 2.032 40.762 39.000 -0.450 0.000 1.171 139 F HN 0.174 nan 8.300 nan 0.000 0.436 140 V N 1.802 121.709 119.914 -0.013 0.000 2.604 140 V HA 0.331 4.450 4.120 -0.000 0.000 0.305 140 V C -0.869 175.268 176.094 0.071 0.000 1.043 140 V CA -0.894 61.398 62.300 -0.013 0.000 0.888 140 V CB 2.106 33.788 31.823 -0.235 0.000 0.995 140 V HN 0.632 nan 8.190 nan 0.000 0.429 141 D N 2.180 122.661 120.400 0.136 0.000 2.232 141 D HA 0.451 5.091 4.640 -0.000 0.000 0.242 141 D C -0.296 176.130 176.300 0.210 0.000 1.093 141 D CA 0.155 54.252 54.000 0.161 0.000 0.845 141 D CB 1.613 42.497 40.800 0.140 0.000 1.124 141 D HN 0.635 nan 8.370 nan 0.000 0.467 142 T N 2.666 117.348 114.554 0.213 0.000 2.885 142 T HA 0.237 4.587 4.350 -0.000 0.000 0.285 142 T C 0.617 175.424 174.700 0.179 0.000 1.019 142 T CA -0.751 61.509 62.100 0.268 0.000 1.010 142 T CB 1.610 70.690 68.868 0.354 0.000 1.022 142 T HN 0.203 nan 8.240 nan 0.000 0.466 143 V N 3.704 123.717 119.914 0.164 0.000 2.649 143 V HA 0.335 4.455 4.120 -0.000 0.000 0.248 143 V C 1.348 177.497 176.094 0.092 0.000 1.054 143 V CA 2.237 64.602 62.300 0.108 0.000 1.073 143 V CB -0.435 31.443 31.823 0.091 0.000 0.699 143 V HN 0.940 nan 8.190 nan 0.000 0.463 144 G N -0.337 108.528 108.800 0.108 0.000 3.410 144 G HA2 0.376 4.336 3.960 -0.000 0.000 0.189 144 G HA3 0.376 4.336 3.960 -0.000 0.000 0.189 144 G C -0.358 174.605 174.900 0.105 0.000 1.404 144 G CA -0.644 44.507 45.100 0.086 0.000 0.898 144 G HN 0.261 nan 8.290 nan 0.000 0.650 145 M N 2.617 122.279 119.600 0.103 0.000 2.292 145 M HA 0.255 4.735 4.480 -0.000 0.000 0.342 145 M C -1.793 174.601 176.300 0.156 0.000 1.538 145 M CA -1.550 53.815 55.300 0.108 0.000 1.163 145 M CB 1.157 33.808 32.600 0.086 0.000 1.823 145 M HN 0.157 nan 8.290 nan 0.000 0.462 146 P HA -0.041 nan 4.420 nan 0.000 0.226 146 P C 0.453 177.831 177.300 0.130 0.000 1.161 146 P CA 1.041 64.235 63.100 0.157 0.000 0.804 146 P CB 0.277 32.047 31.700 0.116 0.000 0.829 147 E N 0.549 120.810 120.200 0.101 0.000 2.058 147 E HA -0.161 4.188 4.350 -0.000 0.000 0.194 147 E C 2.141 178.794 176.600 0.089 0.000 0.997 147 E CA 2.338 58.784 56.400 0.077 0.000 0.801 147 E CB -1.640 28.097 29.700 0.061 0.000 0.746 147 E HN 0.401 nan 8.360 nan 0.000 0.450 148 T N -1.325 113.296 114.554 0.113 0.000 2.812 148 T HA -0.171 4.178 4.350 -0.000 0.000 0.264 148 T C 1.861 176.667 174.700 0.177 0.000 1.042 148 T CA 0.879 63.051 62.100 0.120 0.000 1.140 148 T CB -0.587 68.347 68.868 0.109 0.000 0.870 148 T HN 0.117 nan 8.240 nan 0.000 0.445 149 Y N 2.111 122.431 120.300 0.033 0.000 2.145 149 Y HA -0.036 4.514 4.550 -0.000 0.000 0.286 149 Y C 2.714 178.592 175.900 -0.036 0.000 1.145 149 Y CA 1.224 59.300 58.100 -0.041 0.000 1.148 149 Y CB -0.915 37.471 38.460 -0.123 0.000 0.981 149 Y HN 0.359 nan 8.280 nan 0.000 0.507 150 Q N -0.743 119.098 119.800 0.067 0.000 2.079 150 Q HA -0.141 4.199 4.340 -0.000 0.000 0.200 150 Q C 2.344 178.349 176.000 0.007 0.000 0.974 150 Q CA 1.383 57.168 55.803 -0.030 0.000 0.840 150 Q CB -0.179 28.543 28.738 -0.027 0.000 0.898 150 Q HN 0.501 nan 8.270 nan 0.000 0.430 151 A N 0.555 123.400 122.820 0.042 0.000 1.930 151 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 151 A C 1.977 179.584 177.584 0.038 0.000 1.175 151 A CA 1.485 53.543 52.037 0.035 0.000 0.627 151 A CB -0.418 18.607 19.000 0.042 0.000 0.815 151 A HN 0.254 nan 8.150 nan 0.000 0.443 152 R N -0.787 119.757 120.500 0.074 0.000 2.062 152 R HA -0.038 4.302 4.340 -0.000 0.000 0.231 152 R C 1.798 178.121 176.300 0.039 0.000 1.136 152 R CA 1.462 57.609 56.100 0.078 0.000 0.948 152 R CB -0.620 29.779 30.300 0.165 0.000 0.845 152 R HN 0.358 nan 8.270 nan 0.000 0.430 153 L N 0.794 122.050 121.223 0.055 0.000 2.131 153 L HA -0.094 4.246 4.340 -0.000 0.000 0.210 153 L C 2.265 179.172 176.870 0.062 0.000 1.092 153 L CA 1.693 56.573 54.840 0.067 0.000 0.759 153 L CB -0.467 41.616 42.059 0.040 0.000 0.903 153 L HN 0.295 nan 8.230 nan 0.000 0.435 154 Q N -1.490 118.323 119.800 0.023 0.000 2.167 154 Q HA -0.213 4.126 4.340 -0.000 0.000 0.202 154 Q C 2.210 178.202 176.000 -0.015 0.000 0.970 154 Q CA 1.163 56.975 55.803 0.016 0.000 0.855 154 Q CB -0.050 28.688 28.738 0.000 0.000 0.911 154 Q HN 0.525 nan 8.270 nan 0.000 0.438 155 Q N -0.735 119.042 119.800 -0.038 0.000 2.187 155 Q HA -0.090 4.250 4.340 -0.000 0.000 0.199 155 Q C 1.990 177.906 176.000 -0.141 0.000 0.957 155 Q CA 1.031 56.796 55.803 -0.064 0.000 0.857 155 Q CB 0.121 28.832 28.738 -0.046 0.000 0.929 155 Q HN 0.208 nan 8.270 nan 0.000 0.453 156 S N -0.826 114.727 115.700 -0.245 0.000 2.395 156 S HA 0.014 4.483 4.470 -0.000 0.000 0.225 156 S C 0.192 174.304 174.600 -0.812 0.000 1.027 156 S CA 0.401 58.264 58.200 -0.561 0.000 0.965 156 S CB 0.177 62.942 63.200 -0.725 0.000 0.812 156 S HN 0.297 nan 8.310 nan 0.000 0.482 157 F N 1.738 121.672 119.950 -0.026 0.000 2.531 157 F HA 0.436 4.962 4.527 -0.000 0.000 0.333 157 F C -1.926 173.849 175.800 -0.043 0.000 1.292 157 F CA -1.845 56.133 58.000 -0.038 0.000 1.184 157 F CB 1.650 40.620 39.000 -0.051 0.000 1.426 157 F HN 0.077 nan 8.300 nan 0.000 0.559 158 P HA -0.057 nan 4.420 nan 0.000 0.226 158 P C 1.339 178.657 177.300 0.030 0.000 1.153 158 P CA 0.986 64.103 63.100 0.029 0.000 0.777 158 P CB 0.364 32.065 31.700 0.002 0.000 0.794 159 G N -0.834 107.994 108.800 0.047 0.000 3.337 159 G HA2 0.321 4.280 3.960 -0.000 0.000 0.246 159 G HA3 0.321 4.280 3.960 -0.000 0.000 0.246 159 G C 0.345 175.250 174.900 0.009 0.000 1.131 159 G CA -0.079 45.035 45.100 0.023 0.000 0.773 159 G HN 0.206 nan 8.290 nan 0.000 0.544 160 I N 0.017 120.596 120.570 0.016 0.000 2.509 160 I HA 0.240 4.410 4.170 -0.000 0.000 0.293 160 I C -0.216 175.859 176.117 -0.071 0.000 1.020 160 I CA -0.858 60.418 61.300 -0.040 0.000 1.088 160 I CB 2.766 40.719 38.000 -0.078 0.000 1.267 160 I HN -0.060 nan 8.210 nan 0.000 0.430 161 E N 5.496 125.625 120.200 -0.118 0.000 2.220 161 E HA 0.205 4.554 4.350 -0.000 0.000 0.272 161 E C -1.314 175.124 176.600 -0.270 0.000 1.099 161 E CA -0.224 56.078 56.400 -0.164 0.000 0.907 161 E CB 0.689 30.290 29.700 -0.164 0.000 1.022 161 E HN 0.328 nan 8.360 nan 0.000 0.428 162 V N 4.689 124.467 119.914 -0.226 0.000 2.398 162 V HA 0.277 4.397 4.120 -0.000 0.000 0.286 162 V C -0.101 175.815 176.094 -0.297 0.000 1.026 162 V CA -0.608 61.529 62.300 -0.270 0.000 0.868 162 V CB 1.792 33.525 31.823 -0.149 0.000 0.982 162 V HN 0.649 nan 8.190 nan 0.000 0.443 163 T N 4.363 118.660 114.554 -0.428 0.000 2.864 163 T HA 0.548 4.898 4.350 -0.000 0.000 0.299 163 T C -0.495 174.096 174.700 -0.182 0.000 1.011 163 T CA -0.417 61.507 62.100 -0.295 0.000 0.975 163 T CB 1.471 70.108 68.868 -0.385 0.000 0.962 163 T HN 0.313 nan 8.240 nan 0.000 0.448 164 V N 4.350 124.209 119.914 -0.092 0.000 2.409 164 V HA 0.607 4.727 4.120 -0.000 0.000 0.291 164 V C -0.145 175.985 176.094 0.060 0.000 1.020 164 V CA -0.694 61.568 62.300 -0.065 0.000 0.848 164 V CB 1.570 33.295 31.823 -0.164 0.000 0.990 164 V HN 0.730 nan 8.190 nan 0.000 0.430 165 K N 2.504 122.978 120.400 0.124 0.000 2.527 165 K HA 0.795 5.115 4.320 -0.000 0.000 0.260 165 K C -0.617 176.073 176.600 0.149 0.000 0.937 165 K CA -0.589 55.792 56.287 0.156 0.000 0.826 165 K CB 2.543 35.176 32.500 0.223 0.000 1.359 165 K HN 0.767 nan 8.250 nan 0.000 0.434 166 A N 2.049 124.942 122.820 0.122 0.000 2.401 166 A HA 0.251 4.571 4.320 -0.000 0.000 0.259 166 A C -0.426 177.212 177.584 0.090 0.000 1.103 166 A CA 0.191 52.290 52.037 0.105 0.000 0.789 166 A CB -0.238 18.811 19.000 0.083 0.000 1.035 166 A HN 0.834 nan 8.150 nan 0.000 0.491 167 K N 0.455 120.905 120.400 0.083 0.000 3.117 167 K HA -0.231 4.089 4.320 -0.000 0.000 0.269 167 K C 0.889 177.533 176.600 0.073 0.000 1.098 167 K CA 0.607 56.931 56.287 0.061 0.000 0.785 167 K CB -2.065 30.454 32.500 0.033 0.000 1.242 167 K HN 1.024 nan 8.250 nan 0.000 0.491 168 A N 0.936 123.835 122.820 0.132 0.000 2.172 168 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 168 A C 1.852 179.546 177.584 0.184 0.000 1.154 168 A CA 1.628 53.798 52.037 0.222 0.000 0.701 168 A CB -0.193 19.001 19.000 0.322 0.000 0.789 168 A HN 0.593 nan 8.150 nan 0.000 0.465 169 D N 0.522 120.987 120.400 0.109 0.000 2.144 169 D HA -0.014 4.626 4.640 -0.000 0.000 0.200 169 D C 1.659 177.979 176.300 0.033 0.000 0.978 169 D CA 1.412 55.456 54.000 0.075 0.000 0.833 169 D CB -0.702 40.131 40.800 0.054 0.000 0.961 169 D HN 0.325 nan 8.370 nan 0.000 0.470 170 A N -0.528 122.297 122.820 0.008 0.000 2.119 170 A HA 0.168 4.488 4.320 -0.000 0.000 0.216 170 A C 2.086 179.626 177.584 -0.073 0.000 1.152 170 A CA 0.486 52.508 52.037 -0.025 0.000 0.708 170 A CB -0.442 18.544 19.000 -0.024 0.000 0.805 170 A HN 0.247 nan 8.150 nan 0.000 0.460 171 L N -2.136 119.016 121.223 -0.119 0.000 2.200 171 L HA 0.272 4.612 4.340 -0.000 0.000 0.200 171 L C -0.218 176.395 176.870 -0.429 0.000 1.072 171 L CA 0.968 55.618 54.840 -0.317 0.000 0.787 171 L CB 0.027 41.815 42.059 -0.452 0.000 0.957 171 L HN 0.367 nan 8.230 nan 0.000 0.459 172 Y N -0.617 119.625 120.300 -0.097 0.000 2.341 172 Y HA 0.351 4.901 4.550 -0.000 0.000 0.337 172 Y C -1.642 174.185 175.900 -0.121 0.000 1.014 172 Y CA -2.486 55.502 58.100 -0.186 0.000 1.111 172 Y CB 0.444 38.689 38.460 -0.359 0.000 1.194 172 Y HN -0.044 nan 8.280 nan 0.000 0.462 173 P HA -0.192 nan 4.420 nan 0.000 0.218 173 P C 1.553 178.876 177.300 0.039 0.000 1.149 173 P CA 1.433 64.547 63.100 0.023 0.000 0.817 173 P CB 0.126 31.834 31.700 0.013 0.000 0.785 174 V N -2.981 116.954 119.914 0.035 0.000 2.407 174 V HA -0.189 3.930 4.120 -0.000 0.000 0.248 174 V C 2.083 178.228 176.094 0.085 0.000 1.055 174 V CA 1.924 64.261 62.300 0.062 0.000 1.049 174 V CB -1.895 29.972 31.823 0.074 0.000 0.662 174 V HN -0.038 nan 8.190 nan 0.000 0.455 175 V N 0.432 120.403 119.914 0.097 0.000 2.453 175 V HA -0.152 3.968 4.120 -0.000 0.000 0.247 175 V C 2.795 178.941 176.094 0.086 0.000 1.048 175 V CA 2.072 64.441 62.300 0.116 0.000 1.049 175 V CB -0.815 31.107 31.823 0.164 0.000 0.672 175 V HN 0.569 nan 8.190 nan 0.000 0.457 176 S N 0.415 116.155 115.700 0.066 0.000 2.356 176 S HA -0.143 4.327 4.470 -0.000 0.000 0.223 176 S C 2.274 176.894 174.600 0.033 0.000 1.032 176 S CA 1.520 59.745 58.200 0.041 0.000 1.005 176 S CB -0.449 62.767 63.200 0.026 0.000 0.867 176 S HN 0.648 nan 8.310 nan 0.000 0.449 177 A N 1.538 124.377 122.820 0.033 0.000 1.877 177 A HA 0.094 4.414 4.320 -0.000 0.000 0.216 177 A C 2.357 179.958 177.584 0.028 0.000 1.186 177 A CA 1.760 53.807 52.037 0.016 0.000 0.620 177 A CB -1.158 17.847 19.000 0.007 0.000 0.822 177 A HN 0.520 nan 8.150 nan 0.000 0.443 178 A N -0.840 122.016 122.820 0.060 0.000 1.940 178 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 178 A C 2.466 180.087 177.584 0.062 0.000 1.176 178 A CA 2.221 54.309 52.037 0.085 0.000 0.631 178 A CB -0.960 18.111 19.000 0.120 0.000 0.814 178 A HN 0.548 nan 8.150 nan 0.000 0.446 179 S N -0.596 115.131 115.700 0.046 0.000 2.368 179 S HA -0.132 4.338 4.470 -0.000 0.000 0.225 179 S C 1.852 176.458 174.600 0.010 0.000 1.030 179 S CA 1.480 59.694 58.200 0.023 0.000 0.999 179 S CB -0.487 62.727 63.200 0.024 0.000 0.844 179 S HN 0.484 nan 8.310 nan 0.000 0.459 180 I N 0.948 121.530 120.570 0.020 0.000 2.286 180 I HA -0.213 3.957 4.170 -0.000 0.000 0.248 180 I C 2.487 178.624 176.117 0.034 0.000 1.115 180 I CA 0.921 62.235 61.300 0.024 0.000 1.392 180 I CB -0.370 37.654 38.000 0.040 0.000 1.065 180 I HN 0.423 nan 8.210 nan 0.000 0.418 181 C N 0.394 119.736 119.300 0.070 0.000 2.432 181 C HA -0.142 4.318 4.460 -0.000 0.000 0.277 181 C C 3.152 178.104 174.990 -0.063 0.000 1.249 181 C CA 0.796 59.852 59.018 0.063 0.000 1.725 181 C CB -1.435 26.343 27.740 0.063 0.000 2.028 181 C HN 0.596 nan 8.230 nan 0.000 0.477 182 A N 0.847 123.654 122.820 -0.023 0.000 1.858 182 A HA -0.215 4.105 4.320 -0.000 0.000 0.216 182 A C 2.161 179.701 177.584 -0.073 0.000 1.190 182 A CA 1.875 53.887 52.037 -0.041 0.000 0.617 182 A CB -0.524 18.451 19.000 -0.043 0.000 0.827 182 A HN 0.694 nan 8.150 nan 0.000 0.443 183 K N -0.583 119.776 120.400 -0.069 0.000 2.026 183 K HA -0.069 4.251 4.320 -0.000 0.000 0.208 183 K C 1.922 178.456 176.600 -0.109 0.000 1.048 183 K CA 1.394 57.637 56.287 -0.074 0.000 0.929 183 K CB -0.431 32.038 32.500 -0.051 0.000 0.713 183 K HN 0.274 nan 8.250 nan 0.000 0.439 184 V N 1.425 121.242 119.914 -0.162 0.000 2.255 184 V HA -0.297 3.823 4.120 -0.000 0.000 0.247 184 V C 2.352 178.290 176.094 -0.260 0.000 1.051 184 V CA 2.165 64.311 62.300 -0.258 0.000 1.018 184 V CB -0.681 30.875 31.823 -0.444 0.000 0.641 184 V HN 0.403 nan 8.190 nan 0.000 0.445 185 A N -0.583 122.081 122.820 -0.260 0.000 1.902 185 A HA -0.236 4.084 4.320 -0.000 0.000 0.217 185 A C 2.420 179.954 177.584 -0.083 0.000 1.181 185 A CA 1.794 53.726 52.037 -0.175 0.000 0.623 185 A CB -0.556 18.369 19.000 -0.125 0.000 0.818 185 A HN 0.387 nan 8.150 nan 0.000 0.443 186 R N -0.463 119.990 120.500 -0.078 0.000 2.070 186 R HA -0.179 4.160 4.340 -0.000 0.000 0.233 186 R C 2.200 178.468 176.300 -0.053 0.000 1.137 186 R CA 2.206 58.269 56.100 -0.062 0.000 0.945 186 R CB -1.078 29.173 30.300 -0.081 0.000 0.845 186 R HN 0.643 nan 8.270 nan 0.000 0.430 187 D N 0.308 120.668 120.400 -0.068 0.000 2.104 187 D HA -0.203 4.437 4.640 -0.000 0.000 0.194 187 D C 1.932 178.210 176.300 -0.037 0.000 0.994 187 D CA 1.597 55.563 54.000 -0.057 0.000 0.830 187 D CB -0.429 40.327 40.800 -0.074 0.000 0.959 187 D HN 0.457 nan 8.370 nan 0.000 0.452 188 Q N -0.662 119.105 119.800 -0.055 0.000 2.167 188 Q HA 0.070 4.410 4.340 -0.000 0.000 0.202 188 Q C 2.814 178.838 176.000 0.040 0.000 0.970 188 Q CA 0.991 56.775 55.803 -0.032 0.000 0.855 188 Q CB -0.074 28.613 28.738 -0.085 0.000 0.911 188 Q HN 0.610 nan 8.270 nan 0.000 0.438 189 A N 0.786 123.651 122.820 0.074 0.000 1.873 189 A HA -0.128 4.192 4.320 -0.000 0.000 0.215 189 A C 2.297 180.072 177.584 0.320 0.000 1.186 189 A CA 1.562 53.729 52.037 0.216 0.000 0.616 189 A CB -0.779 18.353 19.000 0.221 0.000 0.823 189 A HN 0.321 nan 8.150 nan 0.000 0.442 190 V N -2.088 117.918 119.914 0.154 0.000 2.548 190 V HA -0.139 3.980 4.120 -0.000 0.000 0.249 190 V C 2.013 178.196 176.094 0.148 0.000 1.055 190 V CA 2.201 64.586 62.300 0.142 0.000 1.065 190 V CB -0.777 31.088 31.823 0.070 0.000 0.681 190 V HN 0.458 nan 8.190 nan 0.000 0.462 191 K N 1.743 122.199 120.400 0.094 0.000 1.973 191 K HA -0.101 4.219 4.320 -0.000 0.000 0.212 191 K C 1.516 178.165 176.600 0.081 0.000 1.047 191 K CA 2.096 58.415 56.287 0.053 0.000 0.937 191 K CB -0.179 32.331 32.500 0.016 0.000 0.721 191 K HN 0.713 nan 8.250 nan 0.000 0.440 192 K N 0.460 120.921 120.400 0.101 0.000 3.101 192 K HA 0.040 4.360 4.320 -0.000 0.000 0.229 192 K C -0.600 176.085 176.600 0.142 0.000 1.232 192 K CA -0.408 55.934 56.287 0.091 0.000 1.210 192 K CB -0.231 32.295 32.500 0.043 0.000 1.284 192 K HN 0.192 nan 8.250 nan 0.000 0.448 193 W N 3.098 124.392 121.300 -0.010 0.000 2.529 193 W HA 0.057 4.717 4.660 -0.000 0.000 0.319 193 W C -0.669 175.872 176.519 0.037 0.000 1.362 193 W CA -0.112 57.240 57.345 0.011 0.000 1.348 193 W CB 0.535 29.970 29.460 -0.043 0.000 1.403 193 W HN 0.467 nan 8.180 nan 0.000 0.519 194 Q N 4.963 124.574 119.800 -0.315 0.000 2.281 194 Q HA 0.059 4.399 4.340 -0.000 0.000 0.267 194 Q C -1.340 174.541 176.000 -0.199 0.000 1.053 194 Q CA 0.092 55.767 55.803 -0.213 0.000 0.905 194 Q CB 0.324 28.922 28.738 -0.233 0.000 1.195 194 Q HN 0.352 nan 8.270 nan 0.000 0.398 195 F N 5.263 125.126 119.950 -0.146 0.000 2.404 195 F HA 0.170 4.697 4.527 -0.000 0.000 0.354 195 F C 0.913 176.707 175.800 -0.010 0.000 1.122 195 F CA -1.086 56.902 58.000 -0.019 0.000 1.080 195 F CB 1.107 40.177 39.000 0.117 0.000 1.131 195 F HN 0.519 nan 8.300 nan 0.000 0.471 196 V N 1.358 120.852 119.914 -0.699 0.000 2.469 196 V HA -0.167 3.953 4.120 -0.000 0.000 0.251 196 V C 0.721 176.528 176.094 -0.478 0.000 1.064 196 V CA 1.265 63.250 62.300 -0.525 0.000 1.066 196 V CB -0.965 30.617 31.823 -0.402 0.000 0.667 196 V HN 0.602 nan 8.190 nan 0.000 0.461 197 E N 1.060 120.842 120.200 -0.697 0.000 2.373 197 E HA 0.482 4.832 4.350 -0.000 0.000 0.267 197 E C 0.813 177.356 176.600 -0.095 0.000 1.032 197 E CA 0.712 56.938 56.400 -0.289 0.000 0.889 197 E CB 0.778 30.410 29.700 -0.114 0.000 0.984 197 E HN 0.545 nan 8.360 nan 0.000 0.425 198 K N 3.224 123.586 120.400 -0.064 0.000 3.192 198 K HA 0.382 4.701 4.320 -0.000 0.000 0.269 198 K C -0.485 176.126 176.600 0.018 0.000 1.270 198 K CA 0.063 56.336 56.287 -0.023 0.000 1.249 198 K CB -1.116 31.359 32.500 -0.041 0.000 1.528 198 K HN 0.418 nan 8.250 nan 0.000 0.360 199 L N -4.996 116.268 121.223 0.068 0.000 2.565 199 L HA 0.850 5.190 4.340 -0.000 0.000 0.261 199 L C -0.651 176.304 176.870 0.141 0.000 0.932 199 L CA -0.779 54.116 54.840 0.091 0.000 0.878 199 L CB 1.165 43.273 42.059 0.083 0.000 1.333 199 L HN 0.301 nan 8.230 nan 0.000 0.409 205 D N 0.962 121.411 120.400 0.081 0.000 2.313 205 D HA 0.553 5.193 4.640 -0.000 0.000 0.239 205 D C 0.427 176.711 176.300 -0.026 0.000 1.142 205 D CA -0.365 53.565 54.000 -0.118 0.000 0.847 205 D CB 0.480 41.262 40.800 -0.029 0.000 1.082 205 D HN 0.664 nan 8.370 nan 0.000 0.480 206 Y N 2.367 122.552 120.300 -0.192 0.000 2.425 206 Y HA 0.507 5.056 4.550 -0.000 0.000 0.261 206 Y C 1.139 176.921 175.900 -0.197 0.000 1.084 206 Y CA -0.184 57.711 58.100 -0.340 0.000 1.248 206 Y CB 0.071 37.915 38.460 -1.026 0.000 1.270 206 Y HN 0.504 nan 8.280 nan 0.000 0.524 207 G N 1.356 110.026 108.800 -0.217 0.000 2.466 207 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.218 207 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.218 207 G C 0.955 175.816 174.900 -0.066 0.000 1.237 207 G CA 0.369 45.407 45.100 -0.102 0.000 0.954 207 G HN 0.786 nan 8.290 nan 0.000 0.580 208 S N -0.440 115.271 115.700 0.017 0.000 2.406 208 S HA 0.343 4.813 4.470 -0.000 0.000 0.228 208 S C 2.461 177.050 174.600 -0.017 0.000 1.020 208 S CA 2.092 60.337 58.200 0.076 0.000 0.965 208 S CB 0.048 63.399 63.200 0.251 0.000 0.798 208 S HN 2.907 nan 8.310 nan 0.000 0.488 209 G N -0.748 108.013 108.800 -0.063 0.000 2.201 209 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.212 209 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.212 209 G C -0.078 174.610 174.900 -0.354 0.000 0.994 209 G CA -0.077 44.852 45.100 -0.285 0.000 0.644 209 G HN 0.526 nan 8.290 nan 0.000 0.508 210 Y N 1.409 121.644 120.300 -0.110 0.000 2.480 210 Y HA 0.296 4.846 4.550 -0.000 0.000 0.338 210 Y C -0.111 175.769 175.900 -0.034 0.000 1.220 210 Y CA -0.870 57.194 58.100 -0.060 0.000 1.430 210 Y CB 0.693 39.135 38.460 -0.030 0.000 1.311 210 Y HN -0.008 nan 8.280 nan 0.000 0.575 211 P HA -0.179 nan 4.420 nan 0.000 0.215 211 P C 0.302 177.660 177.300 0.097 0.000 1.153 211 P CA 1.778 64.945 63.100 0.112 0.000 0.853 211 P CB 0.318 32.114 31.700 0.160 0.000 0.788 212 N N -0.581 118.183 118.700 0.107 0.000 2.494 212 N HA -0.057 4.683 4.740 -0.000 0.000 0.182 212 N C 0.675 176.221 175.510 0.061 0.000 1.076 212 N CA 0.394 53.485 53.050 0.069 0.000 0.908 212 N CB -0.640 37.875 38.487 0.046 0.000 0.967 212 N HN 0.199 nan 8.380 nan 0.000 0.449 213 D N 0.738 121.186 120.400 0.080 0.000 2.434 213 D HA -0.013 4.627 4.640 -0.000 0.000 0.252 213 D C -1.603 174.733 176.300 0.062 0.000 1.185 213 D CA -1.414 52.626 54.000 0.066 0.000 0.886 213 D CB 1.319 42.170 40.800 0.084 0.000 1.148 213 D HN 0.076 nan 8.370 nan 0.000 0.483 214 P HA -0.132 nan 4.420 nan 0.000 0.217 214 P C 1.202 178.548 177.300 0.078 0.000 1.150 214 P CA 1.834 64.969 63.100 0.058 0.000 0.832 214 P CB 0.188 31.914 31.700 0.044 0.000 0.787 215 K N -0.462 119.983 120.400 0.075 0.000 2.057 215 K HA -0.108 4.212 4.320 -0.000 0.000 0.207 215 K C 2.160 178.855 176.600 0.158 0.000 1.049 215 K CA 2.274 58.623 56.287 0.103 0.000 0.931 215 K CB -2.174 30.364 32.500 0.062 0.000 0.714 215 K HN 0.146 nan 8.250 nan 0.000 0.440 216 T N 1.368 115.990 114.554 0.114 0.000 2.674 216 T HA -0.155 4.195 4.350 -0.000 0.000 0.265 216 T C 2.088 176.888 174.700 0.166 0.000 1.039 216 T CA 1.925 64.088 62.100 0.105 0.000 1.150 216 T CB -0.231 68.642 68.868 0.008 0.000 0.864 216 T HN 0.806 nan 8.240 nan 0.000 0.427 217 K N 1.601 122.076 120.400 0.124 0.000 2.209 217 K HA 0.140 4.459 4.320 -0.000 0.000 0.204 217 K C 2.428 179.125 176.600 0.162 0.000 1.048 217 K CA 1.194 57.556 56.287 0.127 0.000 0.940 217 K CB -0.288 32.267 32.500 0.092 0.000 0.729 217 K HN 0.281 nan 8.250 nan 0.000 0.451 218 A N 1.159 124.085 122.820 0.176 0.000 1.897 218 A HA -0.109 4.210 4.320 -0.000 0.000 0.215 218 A C 1.937 179.666 177.584 0.241 0.000 1.181 218 A CA 0.955 53.095 52.037 0.173 0.000 0.620 218 A CB -0.959 18.132 19.000 0.151 0.000 0.821 218 A HN 0.664 nan 8.150 nan 0.000 0.443 219 W N 0.396 121.771 121.300 0.125 0.000 2.381 219 W HA -0.073 4.587 4.660 -0.000 0.000 0.301 219 W C 1.752 178.421 176.519 0.250 0.000 1.205 219 W CA 1.609 59.076 57.345 0.203 0.000 1.285 219 W CB -0.146 29.403 29.460 0.149 0.000 1.133 219 W HN 0.253 nan 8.180 nan 0.000 0.521 220 L N 1.125 122.625 121.223 0.462 0.000 1.994 220 L HA -0.234 4.105 4.340 -0.000 0.000 0.208 220 L C 2.927 179.995 176.870 0.328 0.000 1.071 220 L CA 2.397 57.438 54.840 0.335 0.000 0.745 220 L CB -1.415 40.742 42.059 0.164 0.000 0.892 220 L HN 0.010 nan 8.230 nan 0.000 0.431 221 K N -0.116 120.416 120.400 0.221 0.000 2.147 221 K HA -0.240 4.080 4.320 -0.000 0.000 0.205 221 K C 1.893 178.525 176.600 0.053 0.000 1.049 221 K CA 1.885 58.257 56.287 0.142 0.000 0.936 221 K CB -0.814 31.748 32.500 0.102 0.000 0.722 221 K HN 0.537 nan 8.250 nan 0.000 0.446 222 E N -0.570 119.630 120.200 -0.000 0.000 2.072 222 E HA -0.137 4.213 4.350 -0.000 0.000 0.190 222 E C 1.134 177.525 176.600 -0.348 0.000 0.982 222 E CA 0.854 57.146 56.400 -0.180 0.000 0.803 222 E CB 0.020 29.577 29.700 -0.238 0.000 0.755 222 E HN 0.863 nan 8.360 nan 0.000 0.453 223 H N -0.601 118.326 119.070 -0.238 0.000 2.555 223 H HA 0.154 4.710 4.556 -0.000 0.000 0.283 223 H C -0.522 174.783 175.328 -0.037 0.000 1.037 223 H CA -0.331 55.576 56.048 -0.234 0.000 1.169 223 H CB 0.327 29.730 29.762 -0.598 0.000 1.375 223 H HN -0.108 nan 8.280 nan 0.000 0.582 224 V N 1.612 121.523 119.914 -0.006 0.000 2.508 224 V HA 0.061 4.180 4.120 -0.000 0.000 0.281 224 V C 0.498 176.529 176.094 -0.105 0.000 1.041 224 V CA -0.453 61.750 62.300 -0.161 0.000 1.016 224 V CB 0.953 32.670 31.823 -0.177 0.000 0.984 224 V HN 0.367 nan 8.190 nan 0.000 0.478 225 E N 7.492 127.639 120.200 -0.088 0.000 2.171 225 E HA 0.451 4.801 4.350 -0.000 0.000 0.271 225 E C -2.218 174.368 176.600 -0.023 0.000 0.916 225 E CA -2.141 54.263 56.400 0.006 0.000 0.774 225 E CB 2.118 31.898 29.700 0.133 0.000 1.128 225 E HN 0.272 nan 8.360 nan 0.000 0.403 226 P HA -0.157 nan 4.420 nan 0.000 0.216 226 P C 0.828 178.088 177.300 -0.067 0.000 1.150 226 P CA 0.900 63.972 63.100 -0.047 0.000 0.837 226 P CB 0.248 31.925 31.700 -0.040 0.000 0.786 227 V N -2.089 117.773 119.914 -0.087 0.000 2.341 227 V HA -0.066 4.054 4.120 -0.000 0.000 0.240 227 V C 2.067 177.996 176.094 -0.276 0.000 1.035 227 V CA 1.400 63.555 62.300 -0.242 0.000 1.033 227 V CB -1.351 30.231 31.823 -0.403 0.000 0.678 227 V HN -0.061 nan 8.190 nan 0.000 0.464 228 F N 0.750 120.723 119.950 0.038 0.000 2.367 228 F HA 0.351 4.878 4.527 -0.000 0.000 0.298 228 F C 2.024 177.922 175.800 0.164 0.000 1.094 228 F CA 1.225 59.281 58.000 0.093 0.000 1.409 228 F CB -0.437 38.627 39.000 0.105 0.000 1.064 228 F HN 0.337 nan 8.300 nan 0.000 0.528 229 G N 0.330 109.244 108.800 0.189 0.000 4.951 229 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.295 229 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.295 229 G C 0.023 174.814 174.900 -0.182 0.000 1.540 229 G CA 0.065 45.153 45.100 -0.019 0.000 1.044 229 G HN 0.205 nan 8.290 nan 0.000 0.731 230 F N 3.173 123.349 119.950 0.376 0.000 2.611 230 F HA 0.666 5.193 4.527 -0.000 0.000 0.324 230 F C -1.751 174.295 175.800 0.411 0.000 1.061 230 F CA -1.597 56.526 58.000 0.204 0.000 0.954 230 F CB 2.321 41.188 39.000 -0.221 0.000 1.301 230 F HN 0.279 nan 8.300 nan 0.000 0.482 231 P HA 0.087 nan 4.420 nan 0.000 0.274 231 P C -0.396 177.346 177.300 0.737 0.000 1.256 231 P CA -0.185 63.291 63.100 0.626 0.000 0.795 231 P CB 0.797 32.915 31.700 0.697 0.000 1.038 232 Q N -0.511 119.778 119.800 0.815 0.000 2.364 232 Q HA -0.135 4.204 4.340 -0.000 0.000 0.209 232 Q C 1.681 178.064 176.000 0.639 0.000 0.977 232 Q CA 1.055 57.275 55.803 0.696 0.000 0.885 232 Q CB -0.490 28.532 28.738 0.473 0.000 0.941 232 Q HN 0.497 nan 8.270 nan 0.000 0.464 233 F N 0.451 120.620 119.950 0.365 0.000 2.365 233 F HA -0.085 4.441 4.527 -0.000 0.000 0.300 233 F C 0.552 176.145 175.800 -0.345 0.000 1.090 233 F CA 0.050 57.907 58.000 -0.239 0.000 1.408 233 F CB 0.568 39.088 39.000 -0.799 0.000 1.060 233 F HN -0.244 nan 8.300 nan 0.000 0.534 234 V N 1.836 121.650 119.914 -0.167 0.000 2.607 234 V HA 0.195 4.315 4.120 -0.000 0.000 0.289 234 V C 0.077 175.961 176.094 -0.350 0.000 1.053 234 V CA -0.716 61.323 62.300 -0.434 0.000 0.996 234 V CB 1.366 32.857 31.823 -0.553 0.000 0.995 234 V HN -0.008 nan 8.190 nan 0.000 0.476 235 R N 3.366 123.564 120.500 -0.505 0.000 2.308 235 R HA 0.270 4.610 4.340 -0.000 0.000 0.325 235 R C 0.329 176.567 176.300 -0.102 0.000 1.161 235 R CA -0.135 55.763 56.100 -0.336 0.000 1.022 235 R CB 0.077 29.889 30.300 -0.814 0.000 1.091 235 R HN 0.665 nan 8.270 nan 0.000 0.497 236 F N 0.638 120.609 119.950 0.035 0.000 2.250 236 F HA -0.267 4.259 4.527 -0.000 0.000 0.301 236 F C 2.537 178.443 175.800 0.177 0.000 1.077 236 F CA 1.723 59.811 58.000 0.148 0.000 1.348 236 F CB 0.041 39.141 39.000 0.168 0.000 1.040 236 F HN 0.480 nan 8.300 nan 0.000 0.509 237 S N -1.424 114.496 115.700 0.366 0.000 2.402 237 S HA -0.199 4.271 4.470 -0.000 0.000 0.229 237 S C 0.860 175.650 174.600 0.317 0.000 1.021 237 S CA 0.106 58.492 58.200 0.310 0.000 0.974 237 S CB -0.872 62.510 63.200 0.304 0.000 0.800 237 S HN 0.298 nan 8.310 nan 0.000 0.484 238 W N 2.718 124.009 121.300 -0.015 0.000 2.264 238 W HA 0.185 4.845 4.660 -0.000 0.000 0.331 238 W C 1.492 178.002 176.519 -0.015 0.000 1.364 238 W CA -0.854 56.465 57.345 -0.043 0.000 1.253 238 W CB 0.402 29.800 29.460 -0.103 0.000 1.215 238 W HN 0.233 nan 8.180 nan 0.000 0.561 239 R N 1.134 121.682 120.500 0.081 0.000 2.159 239 R HA -0.124 4.215 4.340 -0.000 0.000 0.237 239 R C 1.968 178.330 176.300 0.103 0.000 1.131 239 R CA 1.681 57.821 56.100 0.066 0.000 0.982 239 R CB -0.720 29.580 30.300 0.000 0.000 0.868 239 R HN 0.547 nan 8.270 nan 0.000 0.453 240 T N 0.348 114.981 114.554 0.132 0.000 2.708 240 T HA -0.106 4.244 4.350 -0.000 0.000 0.266 240 T C 1.964 176.720 174.700 0.093 0.000 1.037 240 T CA 1.449 63.614 62.100 0.109 0.000 1.146 240 T CB -0.253 68.685 68.868 0.116 0.000 0.865 240 T HN 0.308 nan 8.240 nan 0.000 0.435 241 A N 1.141 123.999 122.820 0.063 0.000 1.898 241 A HA -0.103 4.217 4.320 -0.000 0.000 0.216 241 A C 2.364 180.118 177.584 0.284 0.000 1.181 241 A CA 1.685 53.746 52.037 0.040 0.000 0.620 241 A CB -0.812 18.075 19.000 -0.188 0.000 0.819 241 A HN 0.413 nan 8.150 nan 0.000 0.442 242 Q N -0.160 119.770 119.800 0.218 0.000 2.061 242 Q HA -0.158 4.181 4.340 -0.000 0.000 0.204 242 Q C 2.291 178.395 176.000 0.174 0.000 0.984 242 Q CA 2.862 58.791 55.803 0.211 0.000 0.846 242 Q CB -0.577 28.262 28.738 0.169 0.000 0.902 242 Q HN 0.824 nan 8.270 nan 0.000 0.421 243 T N -1.502 113.138 114.554 0.142 0.000 2.746 243 T HA -0.150 4.200 4.350 -0.000 0.000 0.267 243 T C 1.798 176.572 174.700 0.124 0.000 1.039 243 T CA 1.504 63.672 62.100 0.113 0.000 1.142 243 T CB -0.529 68.392 68.868 0.088 0.000 0.866 243 T HN 0.288 nan 8.240 nan 0.000 0.444 244 I N 0.920 121.594 120.570 0.174 0.000 2.226 244 I HA -0.077 4.092 4.170 -0.000 0.000 0.245 244 I C 2.630 178.816 176.117 0.116 0.000 1.100 244 I CA 1.143 62.555 61.300 0.186 0.000 1.374 244 I CB -0.494 37.712 38.000 0.343 0.000 1.057 244 I HN 0.185 nan 8.210 nan 0.000 0.413 245 L N 0.428 121.733 121.223 0.137 0.000 2.046 245 L HA -0.224 4.116 4.340 -0.000 0.000 0.208 245 L C 2.541 179.444 176.870 0.055 0.000 1.077 245 L CA 1.556 56.425 54.840 0.050 0.000 0.747 245 L CB -0.494 41.656 42.059 0.151 0.000 0.896 245 L HN 0.236 nan 8.230 nan 0.000 0.432 246 E N 0.019 120.269 120.200 0.084 0.000 2.160 246 E HA -0.255 4.094 4.350 -0.000 0.000 0.195 246 E C 2.030 178.655 176.600 0.043 0.000 0.991 246 E CA 1.526 57.966 56.400 0.066 0.000 0.810 246 E CB 0.075 29.819 29.700 0.073 0.000 0.742 246 E HN 0.568 nan 8.360 nan 0.000 0.466 247 K N -0.285 120.140 120.400 0.041 0.000 2.313 247 K HA 0.095 4.415 4.320 -0.000 0.000 0.197 247 K C 1.419 178.027 176.600 0.012 0.000 1.061 247 K CA 0.560 56.864 56.287 0.028 0.000 0.980 247 K CB 0.375 32.897 32.500 0.036 0.000 0.888 247 K HN -0.123 nan 8.250 nan 0.000 0.502 248 E N 0.877 121.077 120.200 0.001 0.000 2.389 248 E HA 0.256 4.605 4.350 -0.000 0.000 0.199 248 E C -0.098 176.473 176.600 -0.049 0.000 0.978 248 E CA 0.215 56.600 56.400 -0.024 0.000 0.912 248 E CB 1.082 30.766 29.700 -0.028 0.000 0.907 248 E HN 0.418 nan 8.360 nan 0.000 0.494 249 A N 0.446 123.233 122.820 -0.055 0.000 2.299 249 A HA 0.536 4.855 4.320 -0.000 0.000 0.332 249 A C -0.402 177.161 177.584 -0.034 0.000 1.131 249 A CA -0.563 51.438 52.037 -0.060 0.000 0.844 249 A CB 0.831 19.781 19.000 -0.085 0.000 1.251 249 A HN -0.038 nan 8.150 nan 0.000 0.486 250 E N 0.489 120.662 120.200 -0.045 0.000 2.398 250 E HA 0.276 4.626 4.350 -0.000 0.000 0.263 250 E C -0.873 175.704 176.600 -0.038 0.000 1.046 250 E CA 0.307 56.680 56.400 -0.046 0.000 0.908 250 E CB 0.348 30.007 29.700 -0.068 0.000 0.963 250 E HN 0.573 nan 8.360 nan 0.000 0.431 251 D N 0.825 121.205 120.400 -0.034 0.000 2.424 251 D HA 0.207 4.847 4.640 -0.000 0.000 0.244 251 D C -0.890 175.372 176.300 -0.063 0.000 1.134 251 D CA 0.107 54.093 54.000 -0.024 0.000 0.881 251 D CB 0.894 41.684 40.800 -0.018 0.000 1.191 251 D HN 0.031 nan 8.370 nan 0.000 0.445 252 V N 3.328 123.210 119.914 -0.054 0.000 2.588 252 V HA 0.510 4.630 4.120 -0.000 0.000 0.304 252 V C -1.187 174.800 176.094 -0.178 0.000 1.042 252 V CA -0.640 61.558 62.300 -0.171 0.000 0.877 252 V CB 1.424 33.129 31.823 -0.195 0.000 0.996 252 V HN 0.404 nan 8.190 nan 0.000 0.425 253 I N 6.675 127.065 120.570 -0.301 0.000 2.382 253 I HA 0.480 4.650 4.170 -0.000 0.000 0.286 253 I C -0.707 175.248 176.117 -0.271 0.000 1.002 253 I CA 0.052 61.248 61.300 -0.174 0.000 1.135 253 I CB 1.420 39.372 38.000 -0.081 0.000 1.288 253 I HN 0.553 nan 8.210 nan 0.000 0.448 254 W N 4.398 125.698 121.300 -0.001 0.000 2.485 254 W HA 0.400 5.060 4.660 -0.000 0.000 0.364 254 W C 1.638 178.157 176.519 0.001 0.000 1.171 254 W CA -0.550 56.794 57.345 -0.000 0.000 1.304 254 W CB 0.604 30.067 29.460 0.004 0.000 1.335 254 W HN 0.545 nan 8.180 nan 0.000 0.643 255 E N -0.293 120.060 120.200 0.254 0.000 2.153 255 E HA -0.218 4.131 4.350 -0.000 0.000 0.194 255 E C 0.654 177.326 176.600 0.120 0.000 0.988 255 E CA 1.882 58.365 56.400 0.139 0.000 0.811 255 E CB -0.344 29.420 29.700 0.107 0.000 0.746 255 E HN 0.506 nan 8.360 nan 0.000 0.466 256 D N 1.750 122.234 120.400 0.140 0.000 2.097 256 D HA -0.084 4.556 4.640 -0.000 0.000 0.197 256 D C 1.139 177.491 176.300 0.087 0.000 0.984 256 D CA 1.640 55.691 54.000 0.084 0.000 0.826 256 D CB -0.130 40.694 40.800 0.041 0.000 0.973 256 D HN 0.288 nan 8.370 nan 0.000 0.460 285 H N 1.399 120.608 119.070 0.232 0.000 2.998 285 H HA 0.256 4.812 4.556 -0.001 0.000 0.353 285 H C 1.955 177.418 175.328 0.225 0.000 1.099 285 H CA 1.410 57.603 56.048 0.241 0.000 1.393 285 H CB 0.670 30.601 29.762 0.282 0.000 1.343 285 H HN 1.074 nan 8.280 nan 0.000 0.609 286 R N 4.001 124.069 120.500 -0.721 0.000 2.103 286 R HA -0.245 4.094 4.340 -0.000 0.000 0.242 286 R C 2.164 178.297 176.300 -0.278 0.000 1.142 286 R CA 2.154 57.976 56.100 -0.463 0.000 0.960 286 R CB -1.903 28.109 30.300 -0.481 0.000 0.858 286 R HN 0.863 nan 8.270 nan 0.000 0.439 287 Y N 0.253 120.305 120.300 -0.414 0.000 2.097 287 Y HA -0.216 4.334 4.550 -0.001 0.000 0.282 287 Y C 2.134 177.882 175.900 -0.253 0.000 1.152 287 Y CA 2.425 60.366 58.100 -0.265 0.000 1.136 287 Y CB -0.343 37.948 38.460 -0.281 0.000 0.975 287 Y HN 0.264 nan 8.280 nan 0.000 0.498 288 F N -0.906 119.153 119.950 0.181 0.000 2.186 288 F HA -0.200 4.327 4.527 0.000 0.000 0.299 288 F C 2.270 178.060 175.800 -0.017 0.000 1.090 288 F CA 0.734 58.788 58.000 0.091 0.000 1.307 288 F CB -0.675 38.417 39.000 0.154 0.000 1.019 288 F HN 0.095 nan 8.300 nan 0.000 0.489 289 L N 0.454 121.752 121.223 0.125 0.000 2.109 289 L HA -0.148 4.191 4.340 -0.000 0.000 0.207 289 L C 2.700 179.554 176.870 -0.026 0.000 1.086 289 L CA 2.202 57.066 54.840 0.040 0.000 0.760 289 L CB -1.550 40.519 42.059 0.016 0.000 0.910 289 L HN 0.321 nan 8.230 nan 0.000 0.437 290 E N 0.996 121.143 120.200 -0.088 0.000 2.150 290 E HA -0.209 4.141 4.350 -0.000 0.000 0.193 290 E C 1.787 178.310 176.600 -0.129 0.000 0.985 290 E CA 1.220 57.548 56.400 -0.120 0.000 0.814 290 E CB -0.453 29.145 29.700 -0.169 0.000 0.752 290 E HN 0.638 nan 8.360 nan 0.000 0.466 291 R N -1.014 119.392 120.500 -0.157 0.000 2.700 291 R HA 0.407 4.747 4.340 -0.000 0.000 0.377 291 R C 1.121 177.394 176.300 -0.044 0.000 1.130 291 R CA 0.150 56.172 56.100 -0.130 0.000 1.055 291 R CB -0.634 29.533 30.300 -0.221 0.000 1.387 291 R HN 0.453 nan 8.270 nan 0.000 0.580 292 G N 1.771 110.563 108.800 -0.013 0.000 2.416 292 G HA2 -0.286 3.673 3.960 -0.000 0.000 0.301 292 G HA3 -0.286 3.673 3.960 -0.000 0.000 0.301 292 G C -0.160 174.768 174.900 0.046 0.000 0.985 292 G CA 0.498 45.607 45.100 0.015 0.000 0.934 292 G HN 0.405 nan 8.290 nan 0.000 0.513 293 L N 0.013 121.298 121.223 0.103 0.000 2.317 293 L HA 0.722 5.062 4.340 -0.000 0.000 0.281 293 L C 0.434 177.382 176.870 0.130 0.000 1.024 293 L CA -0.756 54.179 54.840 0.159 0.000 0.810 293 L CB 1.433 43.678 42.059 0.310 0.000 1.240 293 L HN 0.575 nan 8.230 nan 0.000 0.427 294 E N 1.513 121.735 120.200 0.037 0.000 2.433 294 E HA 0.433 4.783 4.350 -0.000 0.000 0.278 294 E C -1.507 175.050 176.600 -0.071 0.000 0.976 294 E CA -0.926 55.447 56.400 -0.045 0.000 0.793 294 E CB 1.631 31.320 29.700 -0.020 0.000 1.311 294 E HN 0.317 nan 8.360 nan 0.000 0.460 295 S N 0.383 116.017 115.700 -0.110 0.000 2.564 295 S HA 0.432 4.902 4.470 -0.000 0.000 0.278 295 S C -0.072 174.499 174.600 -0.049 0.000 1.333 295 S CA -0.262 57.886 58.200 -0.087 0.000 1.048 295 S CB 0.983 64.120 63.200 -0.105 0.000 0.900 295 S HN 0.600 nan 8.310 nan 0.000 0.505 296 A N 2.293 125.093 122.820 -0.034 0.000 2.362 296 A HA 0.434 4.754 4.320 -0.000 0.000 0.276 296 A C 1.317 178.887 177.584 -0.022 0.000 1.153 296 A CA -0.295 51.729 52.037 -0.022 0.000 0.813 296 A CB -0.084 18.907 19.000 -0.014 0.000 1.081 296 A HN 0.914 nan 8.150 nan 0.000 0.507 297 T N -0.822 113.720 114.554 -0.020 0.000 3.015 297 T HA 0.245 4.595 4.350 -0.000 0.000 0.250 297 T C 0.742 175.434 174.700 -0.014 0.000 1.057 297 T CA 0.703 62.792 62.100 -0.018 0.000 1.066 297 T CB -0.326 68.532 68.868 -0.018 0.000 0.959 297 T HN 1.196 nan 8.240 nan 0.000 0.488 298 S N 0.093 115.786 115.700 -0.013 0.000 2.570 298 S HA 0.760 5.230 4.470 -0.000 0.000 0.286 298 S C 0.097 174.691 174.600 -0.010 0.000 1.099 298 S CA -0.360 57.834 58.200 -0.011 0.000 0.913 298 S CB 1.018 64.211 63.200 -0.011 0.000 1.085 298 S HN 1.735 nan 8.310 nan 0.000 0.480 299 L N 0.000 121.218 121.223 -0.009 0.000 2.949 299 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 299 L CA 0.000 54.836 54.840 -0.008 0.000 0.813 299 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 299 L HN 0.000 nan 8.230 nan 0.000 0.502