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 2q42_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQIELVPCLK DNYAYILHDE DTGTVGVVDP SEAEPIIDSL KRSGRNLTYI DATA SEQUENCE LNTHHHYDHT GGNLELKDRY GAKVIGSAMD KDRIPGIDMA LKDGDKWMFA DATA SEQUENCE GHEVHVMDTP GHTKGHISLY FPGSRAIFTG DTMFSLSCGK LFEGTPKQML DATA SEQUENCE ASLQKITSLP DDTSIYCGHE YTLSNSKFAL SLEPNNEVLQ SYAAHVAELR DATA SEQUENCE SKKLPTIPTT VKMEKACNPF LRSSNTDIRR ALRIPEAADE AEALGIIRKA DATA SEQUENCE KDDF 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 0.000 176.388 176.300 0.146 0.000 1.140 1 M CA 0.000 55.432 55.300 0.221 0.000 0.988 1 M CB 0.000 32.767 32.600 0.279 0.000 1.302 2 Q N 4.042 123.951 119.800 0.181 0.000 2.373 2 Q HA 0.514 4.855 4.340 0.000 0.000 0.255 2 Q C -1.406 174.702 176.000 0.179 0.000 0.980 2 Q CA 0.097 55.994 55.803 0.156 0.000 0.882 2 Q CB 0.884 29.679 28.738 0.094 0.000 1.249 2 Q HN 0.766 nan 8.270 nan 0.000 0.438 3 I N 3.639 124.281 120.570 0.120 0.000 2.493 3 I HA 0.210 4.380 4.170 0.000 0.000 0.279 3 I C -0.703 175.475 176.117 0.102 0.000 1.045 3 I CA -0.350 60.970 61.300 0.033 0.000 1.106 3 I CB 1.575 39.484 38.000 -0.151 0.000 1.216 3 I HN 0.651 nan 8.210 nan 0.000 0.459 4 E N 6.913 127.205 120.200 0.153 0.000 2.134 4 E HA 0.414 4.764 4.350 0.000 0.000 0.278 4 E C -1.115 175.547 176.600 0.103 0.000 0.959 4 E CA -0.817 55.672 56.400 0.149 0.000 0.783 4 E CB 1.241 31.071 29.700 0.218 0.000 1.095 4 E HN 0.355 nan 8.360 nan 0.000 0.399 5 L N 3.645 124.916 121.223 0.080 0.000 2.452 5 L HA 0.154 4.494 4.340 0.000 0.000 0.267 5 L C -0.205 176.637 176.870 -0.046 0.000 1.188 5 L CA -0.006 54.796 54.840 -0.064 0.000 0.821 5 L CB 1.264 43.230 42.059 -0.154 0.000 1.102 5 L HN 0.436 nan 8.230 nan 0.000 0.470 6 V N 2.704 122.562 119.914 -0.093 0.000 2.465 6 V HA 0.236 4.356 4.120 0.000 0.000 0.263 6 V C -2.277 173.818 176.094 0.001 0.000 0.981 6 V CA -1.205 61.072 62.300 -0.040 0.000 0.838 6 V CB 1.149 32.920 31.823 -0.086 0.000 1.068 6 V HN 0.609 nan 8.190 nan 0.000 0.458 7 P HA 0.081 nan 4.420 nan 0.000 0.254 7 P C 0.280 177.521 177.300 -0.098 0.000 1.467 7 P CA 0.344 63.440 63.100 -0.006 0.000 1.281 7 P CB -0.330 31.398 31.700 0.048 0.000 1.754 8 C N 1.974 121.189 119.300 -0.142 0.000 2.641 8 C HA 0.291 4.751 4.460 0.000 0.000 0.318 8 C C 1.907 176.810 174.990 -0.144 0.000 1.490 8 C CA -0.422 58.517 59.018 -0.132 0.000 2.260 8 C CB -0.770 26.878 27.740 -0.154 0.000 2.103 8 C HN 0.539 nan 8.230 nan 0.000 0.641 9 L N 0.038 121.193 121.223 -0.113 0.000 6.208 9 L HA -0.370 3.970 4.340 0.000 0.000 0.053 9 L C 1.851 178.663 176.870 -0.097 0.000 1.888 9 L CA 1.726 56.511 54.840 -0.091 0.000 1.783 9 L CB -0.803 41.205 42.059 -0.086 0.000 2.612 9 L HN 0.861 nan 8.230 nan 0.000 0.979 10 K N -0.226 120.115 120.400 -0.098 0.000 2.244 10 K HA -0.034 4.287 4.320 0.000 0.000 0.200 10 K C 0.179 176.679 176.600 -0.167 0.000 1.052 10 K CA 1.466 57.690 56.287 -0.106 0.000 0.980 10 K CB 0.254 32.706 32.500 -0.079 0.000 0.838 10 K HN 0.783 nan 8.250 nan 0.000 0.481 11 D N -1.114 119.159 120.400 -0.212 0.000 2.996 11 D HA 0.091 4.732 4.640 0.000 0.000 0.343 11 D C -1.184 174.903 176.300 -0.354 0.000 1.574 11 D CA -0.480 53.316 54.000 -0.340 0.000 0.773 11 D CB -0.842 39.719 40.800 -0.398 0.000 1.241 11 D HN -0.066 nan 8.370 nan 0.000 0.469 12 N N -0.085 118.405 118.700 -0.350 0.000 2.443 12 N HA 0.418 5.159 4.740 0.000 0.000 0.295 12 N C -1.524 173.683 175.510 -0.504 0.000 1.076 12 N CA -0.436 52.364 53.050 -0.418 0.000 0.919 12 N CB 0.959 39.258 38.487 -0.313 0.000 1.176 12 N HN -0.006 nan 8.380 nan 0.000 0.487 13 Y N 1.265 121.379 120.300 -0.310 0.000 2.334 13 Y HA 0.594 5.144 4.550 -0.000 0.000 0.336 13 Y C 0.219 175.793 175.900 -0.543 0.000 0.960 13 Y CA -1.129 56.739 58.100 -0.387 0.000 1.164 13 Y CB 1.162 39.441 38.460 -0.301 0.000 1.155 13 Y HN 0.482 nan 8.280 nan 0.000 0.478 14 A N 3.387 125.986 122.820 -0.368 0.000 2.269 14 A HA 0.821 5.141 4.320 0.000 0.000 0.319 14 A C -1.853 175.330 177.584 -0.668 0.000 1.110 14 A CA -0.499 51.317 52.037 -0.368 0.000 0.847 14 A CB 0.656 19.530 19.000 -0.211 0.000 1.161 14 A HN 0.649 nan 8.150 nan 0.000 0.497 15 Y N -0.270 119.976 120.300 -0.091 0.000 2.373 15 Y HA 0.496 5.046 4.550 0.000 0.000 0.336 15 Y C -0.191 175.561 175.900 -0.246 0.000 0.979 15 Y CA -0.400 57.603 58.100 -0.162 0.000 1.080 15 Y CB 1.761 40.092 38.460 -0.215 0.000 1.190 15 Y HN 0.465 nan 8.280 nan 0.000 0.446 16 I N 5.116 125.642 120.570 -0.074 0.000 2.321 16 I HA 0.310 4.480 4.170 0.000 0.000 0.291 16 I C -0.732 175.228 176.117 -0.262 0.000 0.998 16 I CA -0.552 60.627 61.300 -0.202 0.000 1.227 16 I CB 0.920 38.800 38.000 -0.200 0.000 1.368 16 I HN 0.402 nan 8.210 nan 0.000 0.466 17 L N 6.878 127.899 121.223 -0.336 0.000 2.264 17 L HA 0.400 4.741 4.340 0.000 0.000 0.289 17 L C -0.739 176.057 176.870 -0.123 0.000 1.044 17 L CA -0.640 54.029 54.840 -0.285 0.000 0.807 17 L CB 0.503 42.191 42.059 -0.619 0.000 1.192 17 L HN 0.540 nan 8.230 nan 0.000 0.425 18 H N 0.645 119.789 119.070 0.124 0.000 2.481 18 H HA 0.186 4.743 4.556 0.000 0.000 0.333 18 H C -0.753 174.722 175.328 0.244 0.000 1.066 18 H CA -0.628 55.524 56.048 0.174 0.000 1.209 18 H CB 1.559 31.378 29.762 0.094 0.000 1.445 18 H HN 0.469 nan 8.280 nan 0.000 0.488 19 D N 2.764 123.356 120.400 0.320 0.000 2.468 19 D HA 0.029 4.669 4.640 0.000 0.000 0.218 19 D C 0.520 176.907 176.300 0.145 0.000 1.155 19 D CA -0.112 54.002 54.000 0.190 0.000 0.924 19 D CB 0.451 41.156 40.800 -0.158 0.000 1.029 19 D HN 0.622 nan 8.370 nan 0.000 0.515 20 E N 1.906 122.220 120.200 0.191 0.000 2.130 20 E HA -0.221 4.129 4.350 0.000 0.000 0.196 20 E C 1.031 177.683 176.600 0.087 0.000 0.998 20 E CA 1.053 57.526 56.400 0.122 0.000 0.806 20 E CB 0.145 29.911 29.700 0.109 0.000 0.738 20 E HN 0.594 nan 8.360 nan 0.000 0.459 21 D N 0.232 120.696 120.400 0.106 0.000 2.106 21 D HA -0.141 4.499 4.640 0.000 0.000 0.191 21 D C 1.803 178.116 176.300 0.021 0.000 0.997 21 D CA 2.150 56.190 54.000 0.068 0.000 0.834 21 D CB -0.167 40.689 40.800 0.094 0.000 0.956 21 D HN 0.347 nan 8.370 nan 0.000 0.448 22 T N -3.661 110.887 114.554 -0.010 0.000 2.405 22 T HA 0.486 4.836 4.350 0.000 0.000 0.197 22 T C 1.228 175.917 174.700 -0.019 0.000 0.784 22 T CA 0.119 62.202 62.100 -0.028 0.000 1.262 22 T CB 0.991 69.822 68.868 -0.061 0.000 2.105 22 T HN -0.023 nan 8.240 nan 0.000 0.474 23 G N 1.062 109.836 108.800 -0.044 0.000 3.453 23 G HA2 0.364 4.324 3.960 0.000 0.000 0.263 23 G HA3 0.364 4.324 3.960 0.000 0.000 0.263 23 G C 0.153 175.023 174.900 -0.051 0.000 1.060 23 G CA -0.269 44.818 45.100 -0.022 0.000 0.793 23 G HN 0.742 nan 8.290 nan 0.000 0.532 24 T N 1.264 115.744 114.554 -0.124 0.000 2.867 24 T HA 0.406 4.756 4.350 0.000 0.000 0.297 24 T C -0.289 174.382 174.700 -0.049 0.000 0.989 24 T CA 0.305 62.273 62.100 -0.220 0.000 1.159 24 T CB 1.971 70.499 68.868 -0.568 0.000 0.928 24 T HN -0.030 nan 8.240 nan 0.000 0.538 25 V N 1.994 121.945 119.914 0.062 0.000 2.851 25 V HA 0.827 4.947 4.120 0.000 0.000 0.307 25 V C 0.357 176.619 176.094 0.279 0.000 1.129 25 V CA -0.863 61.548 62.300 0.186 0.000 0.932 25 V CB 2.355 34.155 31.823 -0.038 0.000 1.024 25 V HN 1.080 nan 8.190 nan 0.000 0.426 26 G N 1.141 110.120 108.800 0.299 0.000 2.949 26 G HA2 0.762 4.722 3.960 0.000 0.000 0.285 26 G HA3 0.762 4.722 3.960 0.000 0.000 0.285 26 G C -1.866 173.001 174.900 -0.055 0.000 1.395 26 G CA -0.821 44.412 45.100 0.223 0.000 0.901 26 G HN 0.894 nan 8.290 nan 0.000 0.519 27 V N -0.205 119.667 119.914 -0.070 0.000 2.733 27 V HA 0.592 4.712 4.120 0.000 0.000 0.306 27 V C -0.963 175.047 176.094 -0.140 0.000 1.084 27 V CA -0.611 61.608 62.300 -0.135 0.000 0.905 27 V CB 1.833 33.584 31.823 -0.121 0.000 1.010 27 V HN 0.615 nan 8.190 nan 0.000 0.424 28 V N 6.145 125.952 119.914 -0.178 0.000 2.406 28 V HA 0.440 4.560 4.120 0.000 0.000 0.272 28 V C 0.031 176.110 176.094 -0.024 0.000 1.043 28 V CA -0.255 61.961 62.300 -0.141 0.000 0.915 28 V CB 1.075 32.731 31.823 -0.277 0.000 0.988 28 V HN 1.071 nan 8.190 nan 0.000 0.466 29 D N 4.046 124.445 120.400 -0.003 0.000 2.737 29 D HA -0.112 4.528 4.640 0.000 0.000 0.238 29 D C -2.119 174.127 176.300 -0.089 0.000 1.157 29 D CA 0.388 54.400 54.000 0.021 0.000 0.694 29 D CB -0.631 40.289 40.800 0.200 0.000 1.021 29 D HN 0.516 nan 8.370 nan 0.000 0.420 30 P HA 0.065 nan 4.420 nan 0.000 0.266 30 P C 0.810 178.009 177.300 -0.168 0.000 1.419 30 P CA -0.076 62.950 63.100 -0.124 0.000 1.112 30 P CB 0.983 32.629 31.700 -0.090 0.000 1.438 31 S N 2.482 118.051 115.700 -0.219 0.000 2.402 31 S HA -0.174 4.296 4.470 0.000 0.000 0.233 31 S C 0.875 175.309 174.600 -0.278 0.000 1.030 31 S CA 1.262 59.293 58.200 -0.282 0.000 1.003 31 S CB -0.362 62.677 63.200 -0.269 0.000 0.813 31 S HN 0.697 nan 8.310 nan 0.000 0.477 32 E N -2.145 117.944 120.200 -0.186 0.000 2.388 32 E HA 0.633 4.983 4.350 0.000 0.000 0.281 32 E C 0.087 176.640 176.600 -0.079 0.000 1.046 32 E CA -0.278 56.039 56.400 -0.138 0.000 0.825 32 E CB 0.914 30.543 29.700 -0.120 0.000 1.243 32 E HN -0.058 nan 8.360 nan 0.000 0.438 33 A N 1.443 124.239 122.820 -0.040 0.000 1.873 33 A HA -0.229 4.091 4.320 0.000 0.000 0.215 33 A C 1.998 179.586 177.584 0.007 0.000 1.186 33 A CA 1.992 54.029 52.037 -0.001 0.000 0.616 33 A CB -0.753 18.264 19.000 0.028 0.000 0.823 33 A HN 0.856 nan 8.150 nan 0.000 0.442 34 E N -0.028 120.171 120.200 -0.001 0.000 2.086 34 E HA -0.233 4.117 4.350 0.000 0.000 0.205 34 E C -0.742 175.858 176.600 0.001 0.000 1.027 34 E CA 2.088 58.490 56.400 0.003 0.000 0.830 34 E CB -0.803 28.895 29.700 -0.004 0.000 0.751 34 E HN 0.453 nan 8.360 nan 0.000 0.456 35 P HA -0.130 nan 4.420 nan 0.000 0.217 35 P C 1.219 178.510 177.300 -0.015 0.000 1.150 35 P CA 1.081 64.168 63.100 -0.021 0.000 0.832 35 P CB -0.016 31.657 31.700 -0.046 0.000 0.787 36 I N -1.293 119.265 120.570 -0.021 0.000 2.439 36 I HA -0.111 4.059 4.170 0.000 0.000 0.251 36 I C 2.289 178.416 176.117 0.016 0.000 1.139 36 I CA 0.952 62.237 61.300 -0.026 0.000 1.438 36 I CB -1.375 36.595 38.000 -0.049 0.000 1.085 36 I HN -0.035 nan 8.210 nan 0.000 0.427 37 I N 0.936 121.543 120.570 0.061 0.000 2.226 37 I HA -0.291 3.879 4.170 0.000 0.000 0.245 37 I C 2.254 178.420 176.117 0.081 0.000 1.100 37 I CA 1.336 62.706 61.300 0.118 0.000 1.374 37 I CB -0.383 37.676 38.000 0.099 0.000 1.057 37 I HN 0.185 nan 8.210 nan 0.000 0.413 38 D N 0.191 120.619 120.400 0.046 0.000 2.092 38 D HA -0.197 4.443 4.640 0.000 0.000 0.193 38 D C 2.291 178.616 176.300 0.041 0.000 0.994 38 D CA 1.784 55.806 54.000 0.037 0.000 0.828 38 D CB -0.283 40.531 40.800 0.022 0.000 0.963 38 D HN 0.202 nan 8.370 nan 0.000 0.450 39 S N 0.098 115.819 115.700 0.035 0.000 2.353 39 S HA -0.113 4.357 4.470 0.000 0.000 0.222 39 S C 2.271 176.905 174.600 0.057 0.000 1.035 39 S CA 0.767 58.994 58.200 0.044 0.000 1.025 39 S CB -0.382 62.841 63.200 0.038 0.000 0.902 39 S HN 0.173 nan 8.310 nan 0.000 0.440 40 L N 0.794 122.042 121.223 0.043 0.000 2.079 40 L HA -0.105 4.235 4.340 0.000 0.000 0.210 40 L C 2.688 179.609 176.870 0.085 0.000 1.081 40 L CA 1.511 56.380 54.840 0.047 0.000 0.752 40 L CB -0.506 41.549 42.059 -0.008 0.000 0.896 40 L HN 0.270 nan 8.230 nan 0.000 0.433 41 K N 0.461 120.917 120.400 0.092 0.000 2.152 41 K HA -0.175 4.145 4.320 0.000 0.000 0.206 41 K C 2.098 178.734 176.600 0.059 0.000 1.048 41 K CA 1.452 57.788 56.287 0.080 0.000 0.933 41 K CB -0.003 32.535 32.500 0.065 0.000 0.721 41 K HN 0.205 nan 8.250 nan 0.000 0.447 42 R N -0.827 119.706 120.500 0.055 0.000 2.057 42 R HA 0.015 4.355 4.340 0.000 0.000 0.224 42 R C 2.370 178.699 176.300 0.048 0.000 1.136 42 R CA 1.283 57.410 56.100 0.045 0.000 0.968 42 R CB -0.485 29.840 30.300 0.040 0.000 0.863 42 R HN 0.293 nan 8.270 nan 0.000 0.433 43 S N -0.106 115.634 115.700 0.066 0.000 2.440 43 S HA -0.091 4.380 4.470 0.000 0.000 0.240 43 S C 1.700 176.338 174.600 0.062 0.000 1.014 43 S CA 1.058 59.302 58.200 0.074 0.000 0.980 43 S CB -0.469 62.816 63.200 0.142 0.000 0.775 43 S HN 0.610 nan 8.310 nan 0.000 0.499 44 G N 0.983 109.820 108.800 0.061 0.000 2.159 44 G HA2 -0.268 3.692 3.960 0.000 0.000 0.256 44 G HA3 -0.268 3.692 3.960 0.000 0.000 0.256 44 G C 0.154 175.090 174.900 0.061 0.000 0.977 44 G CA 0.316 45.449 45.100 0.055 0.000 0.652 44 G HN 0.694 nan 8.290 nan 0.000 0.531 45 R N -0.458 120.083 120.500 0.068 0.000 2.875 45 R HA 0.621 4.961 4.340 0.000 0.000 0.251 45 R C -0.210 176.128 176.300 0.063 0.000 1.123 45 R CA -0.992 55.142 56.100 0.057 0.000 1.064 45 R CB 0.665 30.995 30.300 0.050 0.000 1.205 45 R HN 0.143 nan 8.270 nan 0.000 0.503 46 N N 0.249 118.977 118.700 0.047 0.000 2.518 46 N HA 0.294 5.034 4.740 0.000 0.000 0.284 46 N C -1.124 174.261 175.510 -0.208 0.000 1.230 46 N CA -0.707 52.382 53.050 0.064 0.000 0.941 46 N CB 1.060 39.668 38.487 0.201 0.000 1.219 46 N HN 0.165 nan 8.380 nan 0.000 0.560 47 L N 0.665 121.561 121.223 -0.546 0.000 2.275 47 L HA 0.322 4.662 4.340 0.000 0.000 0.288 47 L C 1.048 177.790 176.870 -0.213 0.000 1.046 47 L CA 0.294 54.847 54.840 -0.479 0.000 0.805 47 L CB 0.904 42.495 42.059 -0.779 0.000 1.193 47 L HN 0.558 nan 8.230 nan 0.000 0.426 48 T N 3.726 118.164 114.554 -0.194 0.000 3.010 48 T HA 0.156 4.506 4.350 0.000 0.000 0.252 48 T C -0.226 174.173 174.700 -0.500 0.000 1.047 48 T CA 1.016 62.894 62.100 -0.370 0.000 1.140 48 T CB -0.019 68.554 68.868 -0.491 0.000 0.885 48 T HN 0.378 nan 8.240 nan 0.000 0.464 49 Y N -0.784 119.568 120.300 0.087 0.000 2.857 49 Y HA 0.732 5.283 4.550 0.000 0.000 0.318 49 Y C -0.716 175.188 175.900 0.006 0.000 1.313 49 Y CA -2.197 55.957 58.100 0.091 0.000 1.117 49 Y CB 1.335 39.935 38.460 0.232 0.000 1.344 49 Y HN -0.147 nan 8.280 nan 0.000 0.525 50 I N 1.771 122.452 120.570 0.186 0.000 2.710 50 I HA 0.191 4.361 4.170 0.000 0.000 0.283 50 I C -1.987 174.106 176.117 -0.041 0.000 1.355 50 I CA -0.147 61.173 61.300 0.034 0.000 1.094 50 I CB 1.308 39.317 38.000 0.015 0.000 1.365 50 I HN 0.188 nan 8.210 nan 0.000 0.435 51 L N 6.602 127.766 121.223 -0.098 0.000 2.313 51 L HA 0.567 4.907 4.340 0.000 0.000 0.283 51 L C -0.261 176.547 176.870 -0.105 0.000 1.013 51 L CA -0.302 54.437 54.840 -0.169 0.000 0.816 51 L CB 1.244 43.171 42.059 -0.220 0.000 1.236 51 L HN 0.442 nan 8.230 nan 0.000 0.419 52 N N 0.295 118.940 118.700 -0.091 0.000 2.361 52 N HA 0.337 5.077 4.740 0.000 0.000 0.302 52 N C 0.731 176.210 175.510 -0.053 0.000 1.074 52 N CA -0.169 52.850 53.050 -0.052 0.000 0.850 52 N CB 2.231 40.688 38.487 -0.050 0.000 1.228 52 N HN 0.712 nan 8.380 nan 0.000 0.491 53 T N -2.496 112.038 114.554 -0.034 0.000 2.978 53 T HA -0.026 4.324 4.350 0.000 0.000 0.262 53 T C 0.658 175.179 174.700 -0.298 0.000 1.063 53 T CA 1.063 63.099 62.100 -0.107 0.000 1.140 53 T CB -0.148 68.711 68.868 -0.015 0.000 0.886 53 T HN 0.760 nan 8.240 nan 0.000 0.470 54 H N -0.705 118.122 119.070 -0.405 0.000 2.932 54 H HA 0.266 4.822 4.556 0.000 0.000 0.307 54 H C 0.511 175.760 175.328 -0.133 0.000 1.391 54 H CA -0.182 55.665 56.048 -0.336 0.000 1.130 54 H CB 0.085 29.535 29.762 -0.521 0.000 1.836 54 H HN 0.201 nan 8.280 nan 0.000 0.522 55 H N 0.202 119.195 119.070 -0.129 0.000 2.529 55 H HA 0.078 4.634 4.556 0.000 0.000 0.277 55 H C -0.447 174.896 175.328 0.025 0.000 0.999 55 H CA 0.146 56.155 56.048 -0.064 0.000 1.256 55 H CB -0.513 29.245 29.762 -0.005 0.000 1.402 55 H HN 0.586 nan 8.280 nan 0.000 0.566 56 H N 0.232 118.899 119.070 -0.673 0.000 3.038 56 H HA -0.151 4.405 4.556 -0.000 0.000 0.338 56 H C 0.726 176.026 175.328 -0.047 0.000 1.041 56 H CA 0.219 56.056 56.048 -0.353 0.000 1.394 56 H CB 0.708 30.442 29.762 -0.047 0.000 1.357 56 H HN 0.189 nan 8.280 nan 0.000 0.600 57 Y N 2.848 123.183 120.300 0.058 0.000 2.241 57 Y HA -0.286 4.264 4.550 -0.000 0.000 0.286 57 Y C 2.123 178.037 175.900 0.023 0.000 1.166 57 Y CA 2.000 60.120 58.100 0.033 0.000 1.203 57 Y CB -0.172 38.298 38.460 0.016 0.000 0.977 57 Y HN 0.767 nan 8.280 nan 0.000 0.529 58 D N -2.316 118.096 120.400 0.020 0.000 2.378 58 D HA -0.168 4.472 4.640 0.000 0.000 0.227 58 D C 1.024 177.080 176.300 -0.406 0.000 1.012 58 D CA 1.164 55.068 54.000 -0.161 0.000 0.905 58 D CB -0.606 40.205 40.800 0.019 0.000 0.895 58 D HN 0.560 nan 8.370 nan 0.000 0.532 59 H N -0.456 118.519 119.070 -0.158 0.000 3.241 59 H HA 0.093 4.649 4.556 0.000 0.000 0.260 59 H C 1.096 176.318 175.328 -0.178 0.000 1.084 59 H CA 1.080 57.019 56.048 -0.182 0.000 1.203 59 H CB 1.149 30.724 29.762 -0.311 0.000 1.524 59 H HN 0.305 nan 8.280 nan 0.000 0.521 60 T N -2.699 111.797 114.554 -0.096 0.000 3.043 60 T HA 0.180 4.530 4.350 0.000 0.000 0.272 60 T C 1.975 176.590 174.700 -0.143 0.000 0.990 60 T CA 0.447 62.503 62.100 -0.073 0.000 0.897 60 T CB 0.382 69.256 68.868 0.009 0.000 1.111 60 T HN 0.161 nan 8.240 nan 0.000 0.529 61 G N 2.397 110.978 108.800 -0.365 0.000 2.628 61 G HA2 -0.065 3.895 3.960 0.000 0.000 0.217 61 G HA3 -0.065 3.895 3.960 0.000 0.000 0.217 61 G C 1.516 176.284 174.900 -0.220 0.000 1.240 61 G CA 0.698 45.453 45.100 -0.575 0.000 0.792 61 G HN 0.665 nan 8.290 nan 0.000 0.593 62 G N 0.087 108.787 108.800 -0.166 0.000 2.956 62 G HA2 -0.015 3.945 3.960 0.000 0.000 0.207 62 G HA3 -0.015 3.945 3.960 0.000 0.000 0.207 62 G C 1.434 176.318 174.900 -0.027 0.000 1.162 62 G CA 0.660 45.717 45.100 -0.072 0.000 0.796 62 G HN 0.363 nan 8.290 nan 0.000 0.527 63 N N 0.896 119.578 118.700 -0.029 0.000 2.000 63 N HA -0.105 4.635 4.740 0.000 0.000 0.198 63 N C 2.224 177.749 175.510 0.025 0.000 1.057 63 N CA 1.026 54.076 53.050 -0.000 0.000 0.858 63 N CB -0.366 38.123 38.487 0.004 0.000 1.057 63 N HN 0.288 nan 8.380 nan 0.000 0.423 64 L N 0.596 121.839 121.223 0.033 0.000 2.127 64 L HA -0.149 4.191 4.340 0.000 0.000 0.211 64 L C 2.329 179.222 176.870 0.038 0.000 1.089 64 L CA 1.165 56.028 54.840 0.038 0.000 0.757 64 L CB -0.416 41.668 42.059 0.042 0.000 0.899 64 L HN 0.375 nan 8.230 nan 0.000 0.434 65 E N 0.629 120.851 120.200 0.037 0.000 2.046 65 E HA -0.190 4.160 4.350 0.000 0.000 0.190 65 E C 2.392 179.028 176.600 0.061 0.000 0.982 65 E CA 0.855 57.277 56.400 0.036 0.000 0.800 65 E CB 0.035 29.753 29.700 0.030 0.000 0.756 65 E HN 0.441 nan 8.360 nan 0.000 0.449 66 L N 0.909 122.183 121.223 0.086 0.000 2.046 66 L HA -0.174 4.166 4.340 0.000 0.000 0.208 66 L C 2.809 179.792 176.870 0.189 0.000 1.077 66 L CA 1.278 56.224 54.840 0.177 0.000 0.747 66 L CB -0.429 41.700 42.059 0.117 0.000 0.896 66 L HN 0.132 nan 8.230 nan 0.000 0.432 67 K N 0.198 120.660 120.400 0.104 0.000 1.991 67 K HA -0.275 4.045 4.320 0.000 0.000 0.212 67 K C 1.964 178.608 176.600 0.074 0.000 1.049 67 K CA 2.097 58.436 56.287 0.086 0.000 0.932 67 K CB -0.251 32.282 32.500 0.055 0.000 0.717 67 K HN 0.249 nan 8.250 nan 0.000 0.441 68 D N 0.361 120.789 120.400 0.046 0.000 2.178 68 D HA -0.174 4.466 4.640 0.000 0.000 0.201 68 D C 1.386 177.679 176.300 -0.012 0.000 0.980 68 D CA 0.826 54.837 54.000 0.017 0.000 0.842 68 D CB 0.141 40.946 40.800 0.008 0.000 0.948 68 D HN 0.153 nan 8.370 nan 0.000 0.472 69 R N -1.212 119.274 120.500 -0.022 0.000 2.555 69 R HA 0.000 4.340 4.340 0.000 0.000 0.272 69 R C 0.007 176.082 176.300 -0.374 0.000 1.089 69 R CA 0.057 56.060 56.100 -0.161 0.000 1.126 69 R CB 0.049 30.249 30.300 -0.167 0.000 1.250 69 R HN 0.208 nan 8.270 nan 0.000 0.551 70 Y N -2.838 117.452 120.300 -0.017 0.000 2.604 70 Y HA 0.161 4.711 4.550 0.000 0.000 0.304 70 Y C 1.111 176.991 175.900 -0.033 0.000 0.937 70 Y CA 0.250 58.335 58.100 -0.024 0.000 0.999 70 Y CB 1.009 39.453 38.460 -0.026 0.000 1.428 70 Y HN 0.184 nan 8.280 nan 0.000 0.586 71 G N 1.279 110.143 108.800 0.106 0.000 2.143 71 G HA2 -0.126 3.834 3.960 0.000 0.000 0.248 71 G HA3 -0.126 3.834 3.960 0.000 0.000 0.248 71 G C 0.423 175.344 174.900 0.034 0.000 0.991 71 G CA 0.229 45.359 45.100 0.050 0.000 0.689 71 G HN 0.740 nan 8.290 nan 0.000 0.522 72 A N -0.389 122.469 122.820 0.064 0.000 2.406 72 A HA 0.597 4.917 4.320 0.000 0.000 0.243 72 A C 0.614 178.213 177.584 0.025 0.000 1.082 72 A CA 0.310 52.346 52.037 -0.002 0.000 0.786 72 A CB 0.460 19.468 19.000 0.013 0.000 1.029 72 A HN 0.210 nan 8.150 nan 0.000 0.495 73 K N 1.032 121.459 120.400 0.045 0.000 2.185 73 K HA 0.445 4.765 4.320 0.000 0.000 0.269 73 K C -0.962 175.765 176.600 0.212 0.000 0.987 73 K CA -0.503 55.882 56.287 0.163 0.000 0.865 73 K CB 1.692 34.366 32.500 0.291 0.000 1.090 73 K HN 0.368 nan 8.250 nan 0.000 0.450 74 V N 4.999 124.971 119.914 0.097 0.000 2.461 74 V HA 0.264 4.384 4.120 0.000 0.000 0.275 74 V C 0.248 176.307 176.094 -0.058 0.000 1.047 74 V CA -0.602 61.713 62.300 0.025 0.000 0.955 74 V CB 0.813 32.642 31.823 0.009 0.000 0.988 74 V HN 0.478 nan 8.190 nan 0.000 0.471 75 I N 4.293 124.757 120.570 -0.177 0.000 2.433 75 I HA 0.888 5.058 4.170 0.000 0.000 0.292 75 I C 0.505 176.448 176.117 -0.289 0.000 1.001 75 I CA -0.032 61.042 61.300 -0.377 0.000 1.119 75 I CB 1.154 38.631 38.000 -0.871 0.000 1.289 75 I HN 0.768 nan 8.210 nan 0.000 0.438 76 G N 2.870 111.531 108.800 -0.231 0.000 2.441 76 G HA2 0.309 4.269 3.960 0.000 0.000 0.294 76 G HA3 0.309 4.269 3.960 0.000 0.000 0.294 76 G C -1.015 173.825 174.900 -0.100 0.000 1.393 76 G CA -0.572 44.438 45.100 -0.149 0.000 0.796 76 G HN 0.525 nan 8.290 nan 0.000 0.494 77 S N -1.020 114.645 115.700 -0.058 0.000 2.542 77 S HA 0.325 4.796 4.470 0.000 0.000 0.287 77 S C 1.733 176.318 174.600 -0.025 0.000 1.315 77 S CA 1.035 59.218 58.200 -0.028 0.000 1.037 77 S CB 0.651 63.850 63.200 -0.002 0.000 0.822 77 S HN 1.811 nan 8.310 nan 0.000 0.513 78 A N 4.620 127.432 122.820 -0.013 0.000 1.984 78 A HA 0.115 4.435 4.320 0.000 0.000 0.214 78 A C 2.173 179.754 177.584 -0.005 0.000 1.173 78 A CA 0.680 52.711 52.037 -0.009 0.000 0.673 78 A CB -0.440 18.558 19.000 -0.003 0.000 0.830 78 A HN 0.884 nan 8.150 nan 0.000 0.453 79 M N 0.041 119.641 119.600 0.000 0.000 2.149 79 M HA -0.140 4.340 4.480 0.000 0.000 0.261 79 M C 0.214 176.507 176.300 -0.011 0.000 1.064 79 M CA 1.294 56.593 55.300 -0.002 0.000 1.102 79 M CB -0.456 32.148 32.600 0.007 0.000 1.369 79 M HN 0.185 nan 8.290 nan 0.000 0.408 80 D N 0.023 120.417 120.400 -0.009 0.000 2.460 80 D HA 0.038 4.678 4.640 0.000 0.000 0.229 80 D C 1.273 177.566 176.300 -0.011 0.000 1.170 80 D CA 0.175 54.164 54.000 -0.018 0.000 0.827 80 D CB 0.165 40.968 40.800 0.005 0.000 0.973 80 D HN 0.051 nan 8.370 nan 0.000 0.496 81 K N 0.967 121.360 120.400 -0.012 0.000 2.173 81 K HA -0.158 4.162 4.320 0.000 0.000 0.207 81 K C 0.773 177.370 176.600 -0.005 0.000 1.046 81 K CA 1.412 57.694 56.287 -0.008 0.000 0.929 81 K CB 0.121 32.617 32.500 -0.007 0.000 0.720 81 K HN 0.028 nan 8.250 nan 0.000 0.453 82 D N -1.265 119.129 120.400 -0.009 0.000 2.369 82 D HA 0.082 4.722 4.640 0.000 0.000 0.211 82 D C 1.119 177.418 176.300 -0.002 0.000 1.077 82 D CA 0.153 54.150 54.000 -0.005 0.000 0.842 82 D CB 0.382 41.176 40.800 -0.009 0.000 0.947 82 D HN 0.210 nan 8.370 nan 0.000 0.509 83 R N 0.026 120.523 120.500 -0.004 0.000 2.335 83 R HA 0.181 4.521 4.340 0.000 0.000 0.210 83 R C 0.248 176.590 176.300 0.070 0.000 0.892 83 R CA -0.130 55.980 56.100 0.016 0.000 1.048 83 R CB 1.328 31.591 30.300 -0.061 0.000 1.067 83 R HN -0.030 nan 8.270 nan 0.000 0.524 84 I N 3.743 124.339 120.570 0.045 0.000 2.291 84 I HA 0.228 4.398 4.170 0.000 0.000 0.292 84 I C -2.301 173.837 176.117 0.034 0.000 1.064 84 I CA -3.595 57.730 61.300 0.042 0.000 1.269 84 I CB 0.581 38.587 38.000 0.011 0.000 1.418 84 I HN -0.299 nan 8.210 nan 0.000 0.485 85 P HA 0.075 nan 4.420 nan 0.000 0.261 85 P C 0.991 178.308 177.300 0.029 0.000 1.183 85 P CA 0.531 63.657 63.100 0.044 0.000 0.761 85 P CB 0.422 32.157 31.700 0.058 0.000 0.785 86 G N 3.370 112.186 108.800 0.026 0.000 2.187 86 G HA2 -0.322 3.638 3.960 0.000 0.000 0.261 86 G HA3 -0.322 3.638 3.960 0.000 0.000 0.261 86 G C 0.321 175.231 174.900 0.017 0.000 1.000 86 G CA -0.185 44.928 45.100 0.023 0.000 0.718 86 G HN 0.649 nan 8.290 nan 0.000 0.519 87 I N 0.367 120.942 120.570 0.008 0.000 2.821 87 I HA 0.054 4.224 4.170 0.000 0.000 0.294 87 I C 0.880 176.998 176.117 0.001 0.000 1.210 87 I CA 0.533 61.830 61.300 -0.006 0.000 1.430 87 I CB 0.362 38.353 38.000 -0.015 0.000 1.356 87 I HN 0.194 nan 8.210 nan 0.000 0.563 88 D N 7.033 127.433 120.400 0.000 0.000 2.463 88 D HA 0.138 4.778 4.640 0.000 0.000 0.237 88 D C 0.005 176.310 176.300 0.007 0.000 1.013 88 D CA 0.758 54.770 54.000 0.019 0.000 0.910 88 D CB 0.463 41.295 40.800 0.053 0.000 1.080 88 D HN 0.415 nan 8.370 nan 0.000 0.498 89 M N 1.094 120.673 119.600 -0.035 0.000 2.134 89 M HA 0.450 4.930 4.480 0.000 0.000 0.310 89 M C -0.982 175.261 176.300 -0.095 0.000 0.966 89 M CA -0.631 54.633 55.300 -0.060 0.000 0.922 89 M CB 1.980 34.514 32.600 -0.109 0.000 1.537 89 M HN -0.232 nan 8.290 nan 0.000 0.424 90 A N 6.001 128.790 122.820 -0.052 0.000 2.341 90 A HA 0.686 5.006 4.320 0.000 0.000 0.326 90 A C -0.255 177.305 177.584 -0.039 0.000 1.402 90 A CA -0.526 51.483 52.037 -0.047 0.000 0.957 90 A CB 0.148 19.136 19.000 -0.021 0.000 1.151 90 A HN 0.891 nan 8.150 nan 0.000 0.533 91 L N 1.716 122.902 121.223 -0.062 0.000 2.375 91 L HA 0.462 4.802 4.340 0.000 0.000 0.271 91 L C 0.163 177.029 176.870 -0.006 0.000 1.107 91 L CA -0.704 54.116 54.840 -0.034 0.000 0.806 91 L CB 1.089 43.109 42.059 -0.065 0.000 1.146 91 L HN 0.523 nan 8.230 nan 0.000 0.447 92 K N 0.379 120.789 120.400 0.016 0.000 2.211 92 K HA 0.289 4.609 4.320 0.000 0.000 0.237 92 K C -0.875 175.748 176.600 0.038 0.000 1.002 92 K CA -0.811 55.491 56.287 0.025 0.000 0.885 92 K CB 0.719 33.234 32.500 0.026 0.000 1.136 92 K HN 0.373 nan 8.250 nan 0.000 0.448 93 D N 0.061 120.483 120.400 0.036 0.000 2.493 93 D HA 0.231 4.871 4.640 0.000 0.000 0.240 93 D C 0.931 177.261 176.300 0.051 0.000 1.142 93 D CA 2.025 56.050 54.000 0.042 0.000 0.872 93 D CB 0.335 41.153 40.800 0.030 0.000 1.173 93 D HN 0.605 nan 8.370 nan 0.000 0.467 94 G N 3.094 111.936 108.800 0.070 0.000 2.179 94 G HA2 -0.281 3.679 3.960 0.000 0.000 0.260 94 G HA3 -0.281 3.679 3.960 0.000 0.000 0.260 94 G C 0.224 175.195 174.900 0.119 0.000 0.977 94 G CA 0.188 45.340 45.100 0.088 0.000 0.641 94 G HN 0.629 nan 8.290 nan 0.000 0.533 95 D N 1.020 121.480 120.400 0.100 0.000 2.443 95 D HA 0.469 5.109 4.640 0.000 0.000 0.239 95 D C 0.759 177.131 176.300 0.120 0.000 1.136 95 D CA 0.529 54.587 54.000 0.097 0.000 0.879 95 D CB 0.567 41.416 40.800 0.081 0.000 1.195 95 D HN 0.371 nan 8.370 nan 0.000 0.443 96 K N 1.299 121.751 120.400 0.087 0.000 2.164 96 K HA 0.497 4.817 4.320 0.000 0.000 0.258 96 K C -0.972 175.675 176.600 0.078 0.000 0.951 96 K CA -0.897 55.403 56.287 0.021 0.000 0.844 96 K CB 1.847 34.318 32.500 -0.047 0.000 1.099 96 K HN 0.440 nan 8.250 nan 0.000 0.435 97 W N 4.478 125.691 121.300 -0.145 0.000 2.957 97 W HA 0.349 5.009 4.660 -0.000 0.000 0.336 97 W C -1.602 174.827 176.519 -0.150 0.000 1.087 97 W CA -0.766 56.498 57.345 -0.135 0.000 1.235 97 W CB 1.351 30.723 29.460 -0.147 0.000 1.399 97 W HN 0.305 nan 8.180 nan 0.000 0.480 98 M N 6.730 125.711 119.600 -1.033 0.000 2.113 98 M HA 0.243 4.723 4.480 0.000 0.000 0.352 98 M C -0.966 174.563 176.300 -1.284 0.000 1.170 98 M CA -0.798 53.994 55.300 -0.847 0.000 1.053 98 M CB 0.383 32.684 32.600 -0.497 0.000 1.601 98 M HN 0.469 nan 8.290 nan 0.000 0.459 99 F N 3.765 123.119 119.950 -0.993 0.000 2.351 99 F HA 0.523 5.051 4.527 0.000 0.000 0.362 99 F C 0.764 176.316 175.800 -0.412 0.000 1.131 99 F CA -0.371 57.204 58.000 -0.709 0.000 1.187 99 F CB 0.080 38.996 39.000 -0.141 0.000 1.434 99 F HN 0.881 nan 8.300 nan 0.000 0.553 100 A N 3.807 126.215 122.820 -0.686 0.000 2.739 100 A HA 0.072 4.392 4.320 0.000 0.000 0.296 100 A C 1.683 179.045 177.584 -0.369 0.000 1.488 100 A CA 1.186 52.885 52.037 -0.563 0.000 0.746 100 A CB -2.097 16.430 19.000 -0.788 0.000 1.047 100 A HN 2.456 nan 8.150 nan 0.000 0.477 101 G N -2.032 106.624 108.800 -0.240 0.000 2.179 101 G HA2 -0.294 3.666 3.960 0.000 0.000 0.260 101 G HA3 -0.294 3.666 3.960 0.000 0.000 0.260 101 G C -0.065 174.923 174.900 0.146 0.000 0.977 101 G CA 0.843 45.911 45.100 -0.054 0.000 0.641 101 G HN 1.632 nan 8.290 nan 0.000 0.533 102 H N 0.881 119.902 119.070 -0.082 0.000 2.594 102 H HA 0.416 4.972 4.556 0.000 0.000 0.304 102 H C 0.206 175.462 175.328 -0.120 0.000 1.068 102 H CA -0.592 55.466 56.048 0.016 0.000 1.308 102 H CB 1.193 31.117 29.762 0.271 0.000 1.409 102 H HN 0.402 nan 8.280 nan 0.000 0.460 103 E N 3.529 123.681 120.200 -0.080 0.000 2.384 103 E HA 0.149 4.499 4.350 0.000 0.000 0.266 103 E C -0.959 175.395 176.600 -0.411 0.000 1.012 103 E CA -0.381 55.865 56.400 -0.257 0.000 0.901 103 E CB 0.790 30.316 29.700 -0.289 0.000 0.967 103 E HN 0.277 nan 8.360 nan 0.000 0.435 104 V N 5.224 124.864 119.914 -0.456 0.000 2.588 104 V HA 0.204 4.324 4.120 0.000 0.000 0.304 104 V C -0.424 175.496 176.094 -0.290 0.000 1.042 104 V CA -0.878 61.087 62.300 -0.559 0.000 0.877 104 V CB 1.634 33.148 31.823 -0.515 0.000 0.996 104 V HN 0.689 nan 8.190 nan 0.000 0.425 105 H N 2.651 121.661 119.070 -0.100 0.000 2.487 105 H HA 0.518 5.074 4.556 0.000 0.000 0.333 105 H C -0.700 174.670 175.328 0.071 0.000 1.114 105 H CA -0.254 55.815 56.048 0.035 0.000 1.310 105 H CB 2.202 32.049 29.762 0.143 0.000 1.462 105 H HN 0.391 nan 8.280 nan 0.000 0.516 106 V N 5.973 126.010 119.914 0.205 0.000 2.293 106 V HA 0.207 4.327 4.120 0.000 0.000 0.275 106 V C 0.206 176.371 176.094 0.119 0.000 1.021 106 V CA -0.414 61.965 62.300 0.133 0.000 0.815 106 V CB 0.469 32.342 31.823 0.084 0.000 1.025 106 V HN 0.627 nan 8.190 nan 0.000 0.448 107 M N 3.586 123.257 119.600 0.118 0.000 2.129 107 M HA 0.451 4.931 4.480 0.000 0.000 0.348 107 M C -0.506 175.835 176.300 0.068 0.000 1.116 107 M CA -0.529 54.817 55.300 0.077 0.000 1.022 107 M CB 1.084 33.719 32.600 0.059 0.000 1.599 107 M HN 0.411 nan 8.290 nan 0.000 0.449 108 D N 2.571 123.001 120.400 0.049 0.000 2.414 108 D HA 0.161 4.801 4.640 0.000 0.000 0.242 108 D C 0.370 176.689 176.300 0.031 0.000 1.129 108 D CA 0.609 54.639 54.000 0.050 0.000 0.885 108 D CB 1.003 41.823 40.800 0.034 0.000 1.198 108 D HN 0.682 nan 8.370 nan 0.000 0.437 109 T N -1.536 113.040 114.554 0.037 0.000 3.734 109 T HA 0.292 4.642 4.350 0.000 0.000 0.238 109 T C -2.686 171.965 174.700 -0.080 0.000 1.205 109 T CA -1.494 60.579 62.100 -0.044 0.000 1.606 109 T CB 1.021 69.828 68.868 -0.102 0.000 0.832 109 T HN 0.101 nan 8.240 nan 0.000 0.655 110 P HA 0.445 nan 4.420 nan 0.000 0.268 110 P C 0.843 178.106 177.300 -0.063 0.000 1.208 110 P CA 0.855 63.946 63.100 -0.015 0.000 0.777 110 P CB 1.099 32.800 31.700 0.001 0.000 0.875 111 G N 1.016 109.791 108.800 -0.042 0.000 3.957 111 G HA2 -0.192 3.768 3.960 0.000 0.000 0.131 111 G HA3 -0.192 3.768 3.960 0.000 0.000 0.131 111 G C 1.071 175.953 174.900 -0.031 0.000 2.236 111 G CA 0.436 45.498 45.100 -0.064 0.000 1.096 111 G HN 0.590 nan 8.290 nan 0.000 0.322 112 H N 1.971 120.935 119.070 -0.177 0.000 2.321 112 H HA 0.225 4.781 4.556 -0.000 0.000 0.300 112 H C 1.549 176.921 175.328 0.073 0.000 1.087 112 H CA 3.042 59.017 56.048 -0.122 0.000 1.319 112 H CB -0.030 29.614 29.762 -0.197 0.000 1.379 112 H HN 0.716 nan 8.280 nan 0.000 0.501 113 T N -2.412 112.198 114.554 0.092 0.000 2.838 113 T HA 0.483 4.833 4.350 0.000 0.000 0.292 113 T C -0.885 173.875 174.700 0.099 0.000 1.113 113 T CA -1.254 60.906 62.100 0.100 0.000 1.008 113 T CB 2.319 71.266 68.868 0.132 0.000 1.259 113 T HN 0.156 nan 8.240 nan 0.000 0.520 114 K N 0.443 120.892 120.400 0.082 0.000 2.234 114 K HA 0.566 4.887 4.320 0.000 0.000 0.277 114 K C 0.939 177.577 176.600 0.063 0.000 1.038 114 K CA 0.035 56.355 56.287 0.055 0.000 0.888 114 K CB 1.035 33.553 32.500 0.030 0.000 1.091 114 K HN 1.079 nan 8.250 nan 0.000 0.467 115 G N 1.321 110.165 108.800 0.074 0.000 2.284 115 G HA2 -0.229 3.731 3.960 0.000 0.000 0.201 115 G HA3 -0.229 3.731 3.960 0.000 0.000 0.201 115 G C -0.118 174.848 174.900 0.110 0.000 0.998 115 G CA -0.544 44.598 45.100 0.069 0.000 0.651 115 G HN 0.695 nan 8.290 nan 0.000 0.489 116 H N 2.058 121.149 119.070 0.035 0.000 3.001 116 H HA 0.420 4.976 4.556 0.000 0.000 0.334 116 H C 0.881 176.219 175.328 0.016 0.000 1.034 116 H CA 1.309 57.374 56.048 0.028 0.000 1.420 116 H CB 0.169 29.902 29.762 -0.049 0.000 1.405 116 H HN 0.707 nan 8.280 nan 0.000 0.593 117 I N 0.974 121.696 120.570 0.254 0.000 2.957 117 I HA 0.514 4.684 4.170 0.000 0.000 0.310 117 I C -0.566 175.729 176.117 0.297 0.000 1.063 117 I CA -0.954 60.477 61.300 0.218 0.000 1.033 117 I CB 2.334 40.392 38.000 0.097 0.000 1.230 117 I HN 0.272 nan 8.210 nan 0.000 0.447 118 S N 3.312 119.139 115.700 0.211 0.000 2.566 118 S HA 0.736 5.206 4.470 0.000 0.000 0.298 118 S C -0.642 174.099 174.600 0.236 0.000 1.083 118 S CA -0.703 57.632 58.200 0.224 0.000 0.978 118 S CB 1.874 65.157 63.200 0.139 0.000 1.073 118 S HN 0.467 nan 8.310 nan 0.000 0.491 119 L N 3.000 124.426 121.223 0.338 0.000 2.343 119 L HA 0.465 4.805 4.340 0.000 0.000 0.278 119 L C -1.394 175.814 176.870 0.562 0.000 0.996 119 L CA -0.758 54.317 54.840 0.392 0.000 0.831 119 L CB 0.859 43.172 42.059 0.424 0.000 1.232 119 L HN 0.628 nan 8.230 nan 0.000 0.413 120 Y N 4.029 124.495 120.300 0.277 0.000 2.331 120 Y HA 0.468 5.018 4.550 0.000 0.000 0.338 120 Y C -1.125 174.932 175.900 0.262 0.000 0.976 120 Y CA -1.502 56.773 58.100 0.292 0.000 1.137 120 Y CB 0.882 39.465 38.460 0.205 0.000 1.172 120 Y HN 0.321 nan 8.280 nan 0.000 0.478 121 F N 9.311 129.193 119.950 -0.113 0.000 2.303 121 F HA 0.318 4.845 4.527 0.000 0.000 0.368 121 F C -1.396 174.085 175.800 -0.532 0.000 1.105 121 F CA -1.981 55.888 58.000 -0.218 0.000 1.153 121 F CB 1.045 40.056 39.000 0.018 0.000 1.362 121 F HN 0.478 nan 8.300 nan 0.000 0.511 122 P HA -0.175 nan 4.420 nan 0.000 0.216 122 P C 1.713 178.920 177.300 -0.156 0.000 1.150 122 P CA 1.499 64.242 63.100 -0.595 0.000 0.837 122 P CB 0.176 31.660 31.700 -0.359 0.000 0.786 123 G N -0.442 108.297 108.800 -0.101 0.000 2.470 123 G HA2 -0.145 3.815 3.960 0.000 0.000 0.220 123 G HA3 -0.145 3.815 3.960 0.000 0.000 0.220 123 G C 1.389 176.284 174.900 -0.010 0.000 1.121 123 G CA 0.551 45.620 45.100 -0.051 0.000 0.766 123 G HN 0.284 nan 8.290 nan 0.000 0.553 124 S N -0.373 115.351 115.700 0.040 0.000 2.539 124 S HA 0.218 4.688 4.470 0.000 0.000 0.221 124 S C 0.815 175.462 174.600 0.078 0.000 0.987 124 S CA -0.586 57.649 58.200 0.058 0.000 0.929 124 S CB 0.337 63.579 63.200 0.070 0.000 0.832 124 S HN 0.474 nan 8.310 nan 0.000 0.492 125 R N 0.911 121.472 120.500 0.101 0.000 3.322 125 R HA -0.207 4.133 4.340 0.000 0.000 0.253 125 R C -0.249 176.163 176.300 0.187 0.000 0.987 125 R CA 0.626 56.835 56.100 0.183 0.000 0.666 125 R CB -2.095 28.270 30.300 0.109 0.000 1.072 125 R HN 0.408 nan 8.270 nan 0.000 0.447 126 A N 0.654 123.613 122.820 0.232 0.000 2.449 126 A HA 0.819 5.139 4.320 0.000 0.000 0.302 126 A C -0.679 177.039 177.584 0.224 0.000 1.048 126 A CA -0.705 51.406 52.037 0.122 0.000 0.708 126 A CB 1.711 20.706 19.000 -0.008 0.000 1.274 126 A HN 0.278 nan 8.150 nan 0.000 0.410 127 I N 1.460 122.035 120.570 0.008 0.000 2.533 127 I HA 0.607 4.777 4.170 0.000 0.000 0.290 127 I C -1.751 174.202 176.117 -0.273 0.000 1.056 127 I CA -0.906 60.435 61.300 0.068 0.000 1.057 127 I CB 1.280 39.341 38.000 0.102 0.000 1.240 127 I HN 0.580 nan 8.210 nan 0.000 0.423 128 F N 5.274 125.329 119.950 0.174 0.000 2.390 128 F HA 0.241 4.768 4.527 0.000 0.000 0.361 128 F C 1.538 177.422 175.800 0.139 0.000 1.124 128 F CA -0.369 57.685 58.000 0.090 0.000 1.149 128 F CB 1.394 40.427 39.000 0.055 0.000 1.160 128 F HN 0.511 nan 8.300 nan 0.000 0.501 129 T N -0.181 114.487 114.554 0.189 0.000 3.086 129 T HA 0.417 4.767 4.350 0.000 0.000 0.250 129 T C 1.418 176.230 174.700 0.186 0.000 1.074 129 T CA 0.138 62.312 62.100 0.123 0.000 0.988 129 T CB -0.358 68.496 68.868 -0.024 0.000 0.988 129 T HN 0.862 nan 8.240 nan 0.000 0.530 130 G N 2.431 111.429 108.800 0.330 0.000 2.651 130 G HA2 -0.322 3.638 3.960 0.000 0.000 0.315 130 G HA3 -0.322 3.638 3.960 0.000 0.000 0.315 130 G C -0.039 174.972 174.900 0.186 0.000 1.258 130 G CA 0.575 45.904 45.100 0.382 0.000 1.002 130 G HN 0.502 nan 8.290 nan 0.000 0.551 131 D N 0.406 120.848 120.400 0.069 0.000 2.525 131 D HA 0.445 5.085 4.640 0.000 0.000 0.229 131 D C 1.773 177.495 176.300 -0.964 0.000 1.202 131 D CA 0.789 54.470 54.000 -0.531 0.000 0.828 131 D CB 0.352 40.824 40.800 -0.546 0.000 1.008 131 D HN 0.315 nan 8.370 nan 0.000 0.493 132 T N -0.311 113.731 114.554 -0.853 0.000 2.904 132 T HA 0.164 4.514 4.350 0.000 0.000 0.243 132 T C 0.830 175.138 174.700 -0.653 0.000 1.024 132 T CA 0.248 61.887 62.100 -0.768 0.000 1.158 132 T CB 0.496 68.941 68.868 -0.705 0.000 0.867 132 T HN 0.108 nan 8.240 nan 0.000 0.429 133 M N 1.158 120.424 119.600 -0.557 0.000 2.253 133 M HA 0.516 4.996 4.480 0.000 0.000 0.314 133 M C -1.654 174.425 176.300 -0.367 0.000 1.019 133 M CA -0.619 54.437 55.300 -0.407 0.000 0.932 133 M CB 1.082 33.565 32.600 -0.194 0.000 1.606 133 M HN 0.020 nan 8.290 nan 0.000 0.430 134 F N 0.649 120.622 119.950 0.037 0.000 2.561 134 F HA 0.510 5.037 4.527 0.000 0.000 0.384 134 F C 0.715 176.595 175.800 0.134 0.000 1.131 134 F CA -0.790 57.293 58.000 0.139 0.000 1.133 134 F CB 0.844 39.962 39.000 0.196 0.000 1.506 134 F HN 0.437 nan 8.300 nan 0.000 0.499 135 S N 0.994 116.952 115.700 0.431 0.000 2.430 135 S HA 0.477 4.947 4.470 0.000 0.000 0.289 135 S C -0.078 174.724 174.600 0.337 0.000 1.143 135 S CA -0.346 58.050 58.200 0.326 0.000 1.067 135 S CB -0.796 62.619 63.200 0.359 0.000 0.964 135 S HN 0.613 nan 8.310 nan 0.000 0.485 136 L N 2.320 123.719 121.223 0.293 0.000 4.406 136 L HA -0.158 4.182 4.340 0.000 0.000 0.406 136 L C 0.088 177.178 176.870 0.367 0.000 1.133 136 L CA 0.538 55.554 54.840 0.294 0.000 0.974 136 L CB -2.640 39.586 42.059 0.279 0.000 2.152 136 L HN 0.651 nan 8.230 nan 0.000 0.736 137 S N -1.688 114.240 115.700 0.379 0.000 2.656 137 S HA 0.737 5.207 4.470 0.000 0.000 0.265 137 S C -0.698 173.918 174.600 0.027 0.000 1.132 137 S CA -0.058 58.361 58.200 0.366 0.000 0.819 137 S CB 1.720 65.096 63.200 0.293 0.000 1.119 137 S HN 0.541 nan 8.310 nan 0.000 0.476 138 C N 0.632 119.628 119.300 -0.507 0.000 3.028 138 C HA 1.028 5.488 4.460 0.000 0.000 0.338 138 C C 1.098 175.856 174.990 -0.387 0.000 1.366 138 C CA -0.109 58.590 59.018 -0.531 0.000 1.610 138 C CB 0.234 27.552 27.740 -0.704 0.000 2.063 138 C HN 1.155 nan 8.230 nan 0.000 0.463 139 G N 0.893 109.405 108.800 -0.481 0.000 2.606 139 G HA2 0.460 4.420 3.960 0.000 0.000 0.252 139 G HA3 0.460 4.420 3.960 0.000 0.000 0.252 139 G C -0.435 174.357 174.900 -0.178 0.000 1.206 139 G CA -0.358 44.572 45.100 -0.283 0.000 0.861 139 G HN 0.851 nan 8.290 nan 0.000 0.561 140 K N 0.078 120.419 120.400 -0.097 0.000 2.382 140 K HA 0.095 4.415 4.320 0.000 0.000 0.275 140 K C 0.314 176.613 176.600 -0.503 0.000 1.009 140 K CA -0.062 55.970 56.287 -0.425 0.000 0.970 140 K CB 1.294 33.338 32.500 -0.760 0.000 0.934 140 K HN 0.280 nan 8.250 nan 0.000 0.479 141 L N 4.511 125.492 121.223 -0.404 0.000 2.466 141 L HA 0.130 4.470 4.340 0.000 0.000 0.248 141 L C 0.889 177.647 176.870 -0.188 0.000 1.240 141 L CA -0.396 54.301 54.840 -0.237 0.000 1.180 141 L CB -0.545 41.441 42.059 -0.121 0.000 1.413 141 L HN 0.470 nan 8.230 nan 0.000 0.406 142 F N 0.567 120.513 119.950 -0.007 0.000 2.113 142 F HA -0.121 4.406 4.527 0.000 0.000 0.297 142 F C 2.148 177.958 175.800 0.016 0.000 1.103 142 F CA 1.323 59.323 58.000 -0.001 0.000 1.248 142 F CB -0.049 38.947 39.000 -0.007 0.000 0.999 142 F HN 0.409 nan 8.300 nan 0.000 0.475 143 E N -1.014 119.292 120.200 0.176 0.000 2.306 143 E HA 0.206 4.556 4.350 0.000 0.000 0.201 143 E C 1.651 178.286 176.600 0.058 0.000 0.874 143 E CA 0.379 56.847 56.400 0.114 0.000 0.972 143 E CB -0.363 29.403 29.700 0.111 0.000 0.957 143 E HN 0.246 nan 8.360 nan 0.000 0.492 144 G N 1.418 110.238 108.800 0.034 0.000 2.553 144 G HA2 0.270 4.230 3.960 0.000 0.000 0.278 144 G HA3 0.270 4.230 3.960 0.000 0.000 0.278 144 G C 0.109 175.009 174.900 0.001 0.000 1.349 144 G CA 0.104 45.211 45.100 0.011 0.000 1.037 144 G HN 0.155 nan 8.290 nan 0.000 0.508 145 T N -2.860 111.690 114.554 -0.006 0.000 2.942 145 T HA 0.532 4.882 4.350 0.000 0.000 0.289 145 T C -2.045 172.647 174.700 -0.013 0.000 1.044 145 T CA -1.564 60.533 62.100 -0.005 0.000 1.023 145 T CB 2.316 71.184 68.868 0.001 0.000 1.123 145 T HN 0.111 nan 8.240 nan 0.000 0.512 146 P HA -0.050 nan 4.420 nan 0.000 0.216 146 P C 1.420 178.720 177.300 -0.000 0.000 1.150 146 P CA 1.044 64.145 63.100 0.003 0.000 0.837 146 P CB 0.140 31.851 31.700 0.019 0.000 0.786 147 K N -0.222 120.178 120.400 -0.001 0.000 2.103 147 K HA -0.150 4.170 4.320 0.000 0.000 0.204 147 K C 2.093 178.685 176.600 -0.013 0.000 1.052 147 K CA 1.221 57.506 56.287 -0.004 0.000 0.945 147 K CB -0.150 32.349 32.500 -0.001 0.000 0.722 147 K HN 0.103 nan 8.250 nan 0.000 0.443 148 Q N -0.023 119.767 119.800 -0.017 0.000 2.079 148 Q HA -0.176 4.164 4.340 0.000 0.000 0.200 148 Q C 2.097 178.070 176.000 -0.045 0.000 0.974 148 Q CA 1.633 57.420 55.803 -0.026 0.000 0.840 148 Q CB -0.132 28.594 28.738 -0.021 0.000 0.898 148 Q HN 0.267 nan 8.270 nan 0.000 0.430 149 M N 0.883 120.450 119.600 -0.055 0.000 2.086 149 M HA -0.155 4.325 4.480 0.000 0.000 0.261 149 M C 1.878 178.136 176.300 -0.070 0.000 1.067 149 M CA 1.386 56.633 55.300 -0.089 0.000 1.116 149 M CB -0.448 32.087 32.600 -0.109 0.000 1.348 149 M HN 0.253 nan 8.290 nan 0.000 0.407 150 L N 0.503 121.706 121.223 -0.034 0.000 2.042 150 L HA -0.054 4.286 4.340 0.000 0.000 0.210 150 L C 2.292 179.143 176.870 -0.031 0.000 1.076 150 L CA 2.281 57.111 54.840 -0.017 0.000 0.749 150 L CB -1.234 40.827 42.059 0.003 0.000 0.893 150 L HN 0.361 nan 8.230 nan 0.000 0.432 151 A N -1.428 121.372 122.820 -0.034 0.000 1.902 151 A HA -0.177 4.143 4.320 0.000 0.000 0.217 151 A C 2.375 179.929 177.584 -0.050 0.000 1.181 151 A CA 1.959 53.975 52.037 -0.035 0.000 0.623 151 A CB -0.940 18.043 19.000 -0.029 0.000 0.818 151 A HN 0.542 nan 8.150 nan 0.000 0.443 152 S N -0.057 115.604 115.700 -0.065 0.000 2.383 152 S HA -0.065 4.405 4.470 0.000 0.000 0.227 152 S C 1.794 176.335 174.600 -0.099 0.000 1.026 152 S CA 1.369 59.517 58.200 -0.087 0.000 0.981 152 S CB -0.433 62.694 63.200 -0.121 0.000 0.818 152 S HN 0.512 nan 8.310 nan 0.000 0.472 153 L N 1.304 122.469 121.223 -0.096 0.000 2.093 153 L HA -0.149 4.191 4.340 0.000 0.000 0.208 153 L C 2.682 179.510 176.870 -0.071 0.000 1.085 153 L CA 1.163 55.949 54.840 -0.089 0.000 0.755 153 L CB -0.597 41.423 42.059 -0.065 0.000 0.904 153 L HN 0.355 nan 8.230 nan 0.000 0.435 154 Q N 0.041 119.807 119.800 -0.057 0.000 2.167 154 Q HA -0.201 4.139 4.340 0.000 0.000 0.202 154 Q C 2.173 178.132 176.000 -0.068 0.000 0.970 154 Q CA 1.210 56.981 55.803 -0.054 0.000 0.855 154 Q CB -0.043 28.670 28.738 -0.041 0.000 0.911 154 Q HN 0.469 nan 8.270 nan 0.000 0.438 155 K N 0.585 120.942 120.400 -0.072 0.000 2.026 155 K HA -0.121 4.199 4.320 0.000 0.000 0.208 155 K C 2.018 178.551 176.600 -0.112 0.000 1.048 155 K CA 1.146 57.384 56.287 -0.082 0.000 0.929 155 K CB -0.091 32.368 32.500 -0.069 0.000 0.713 155 K HN 0.177 nan 8.250 nan 0.000 0.439 156 I N 1.059 121.561 120.570 -0.112 0.000 2.226 156 I HA -0.234 3.936 4.170 0.000 0.000 0.245 156 I C 2.247 178.278 176.117 -0.143 0.000 1.100 156 I CA 1.475 62.692 61.300 -0.138 0.000 1.374 156 I CB -0.533 37.395 38.000 -0.119 0.000 1.057 156 I HN 0.279 nan 8.210 nan 0.000 0.413 157 T N -2.429 112.060 114.554 -0.108 0.000 3.215 157 T HA 0.000 4.350 4.350 0.000 0.000 0.254 157 T C 1.465 176.106 174.700 -0.097 0.000 1.149 157 T CA 0.656 62.699 62.100 -0.096 0.000 1.042 157 T CB -0.452 68.375 68.868 -0.067 0.000 0.966 157 T HN 0.405 nan 8.240 nan 0.000 0.534 158 S N 0.130 115.762 115.700 -0.112 0.000 2.556 158 S HA 0.369 4.839 4.470 0.000 0.000 0.216 158 S C 0.472 174.994 174.600 -0.130 0.000 0.970 158 S CA -0.760 57.378 58.200 -0.102 0.000 0.912 158 S CB -0.443 62.702 63.200 -0.093 0.000 0.790 158 S HN 0.505 nan 8.310 nan 0.000 0.504 159 L N 1.343 122.458 121.223 -0.181 0.000 2.416 159 L HA 0.523 4.863 4.340 0.000 0.000 0.262 159 L C -2.313 174.475 176.870 -0.137 0.000 1.093 159 L CA -2.800 51.900 54.840 -0.233 0.000 0.801 159 L CB 0.240 42.029 42.059 -0.449 0.000 1.191 159 L HN -0.026 nan 8.230 nan 0.000 0.459 160 P HA -0.022 nan 4.420 nan 0.000 0.268 160 P C -0.210 177.056 177.300 -0.055 0.000 1.208 160 P CA -0.091 62.984 63.100 -0.041 0.000 0.777 160 P CB 0.472 32.178 31.700 0.010 0.000 0.875 161 D N 1.130 121.502 120.400 -0.047 0.000 2.219 161 D HA -0.147 4.493 4.640 0.000 0.000 0.205 161 D C 0.951 177.217 176.300 -0.057 0.000 0.970 161 D CA 1.375 55.341 54.000 -0.057 0.000 0.851 161 D CB -0.288 40.481 40.800 -0.050 0.000 0.943 161 D HN 0.571 nan 8.370 nan 0.000 0.488 162 D N -0.228 120.150 120.400 -0.037 0.000 2.363 162 D HA -0.069 4.571 4.640 0.000 0.000 0.220 162 D C 0.202 176.483 176.300 -0.031 0.000 0.994 162 D CA 0.142 54.122 54.000 -0.033 0.000 0.890 162 D CB -0.628 40.165 40.800 -0.013 0.000 0.906 162 D HN -0.197 nan 8.370 nan 0.000 0.530 163 T N 1.075 115.611 114.554 -0.030 0.000 2.793 163 T HA 0.138 4.488 4.350 0.000 0.000 0.289 163 T C 0.172 174.825 174.700 -0.080 0.000 0.956 163 T CA -0.082 62.006 62.100 -0.019 0.000 1.177 163 T CB 0.539 69.368 68.868 -0.065 0.000 0.897 163 T HN 0.031 nan 8.240 nan 0.000 0.533 164 S N 3.367 119.011 115.700 -0.094 0.000 2.545 164 S HA 0.391 4.861 4.470 0.000 0.000 0.275 164 S C 0.321 174.763 174.600 -0.263 0.000 1.299 164 S CA -0.619 57.451 58.200 -0.217 0.000 1.048 164 S CB 0.343 63.368 63.200 -0.291 0.000 0.938 164 S HN 0.509 nan 8.310 nan 0.000 0.496 165 I N 2.894 123.279 120.570 -0.309 0.000 2.362 165 I HA 0.243 4.413 4.170 0.000 0.000 0.289 165 I C -1.064 174.863 176.117 -0.317 0.000 0.994 165 I CA -0.467 60.690 61.300 -0.239 0.000 1.158 165 I CB 1.100 39.024 38.000 -0.127 0.000 1.315 165 I HN 0.633 nan 8.210 nan 0.000 0.451 166 Y N 5.284 125.418 120.300 -0.276 0.000 2.849 166 Y HA 0.238 4.788 4.550 0.000 0.000 0.356 166 Y C 0.597 176.555 175.900 0.097 0.000 1.236 166 Y CA -0.509 57.446 58.100 -0.241 0.000 1.508 166 Y CB 0.210 38.170 38.460 -0.834 0.000 1.619 166 Y HN 0.558 nan 8.280 nan 0.000 0.513 167 C N 0.826 120.310 119.300 0.306 0.000 2.354 167 C HA -0.126 4.334 4.460 0.000 0.000 0.388 167 C C 2.245 177.651 174.990 0.694 0.000 1.441 167 C CA 0.946 60.259 59.018 0.491 0.000 1.562 167 C CB -0.260 27.842 27.740 0.603 0.000 2.552 167 C HN 1.064 nan 8.230 nan 0.000 0.583 168 G N 1.783 111.001 108.800 0.697 0.000 2.559 168 G HA2 -0.037 3.923 3.960 0.000 0.000 0.216 168 G HA3 -0.037 3.923 3.960 0.000 0.000 0.216 168 G C 0.493 175.580 174.900 0.313 0.000 1.126 168 G CA 0.712 46.198 45.100 0.643 0.000 0.778 168 G HN 0.883 nan 8.290 nan 0.000 0.543 169 H N -1.411 118.021 119.070 0.604 0.000 3.012 169 H HA 0.264 4.820 4.556 0.000 0.000 0.367 169 H C -1.161 174.115 175.328 -0.088 0.000 1.211 169 H CA -0.815 55.239 56.048 0.010 0.000 1.139 169 H CB 2.045 31.615 29.762 -0.320 0.000 1.838 169 H HN 0.061 nan 8.280 nan 0.000 0.550 170 E N 1.955 121.987 120.200 -0.279 0.000 1.856 170 E HA 0.089 4.439 4.350 0.000 0.000 0.263 170 E C -0.811 175.640 176.600 -0.248 0.000 1.137 170 E CA 0.235 56.547 56.400 -0.146 0.000 1.007 170 E CB -0.480 29.042 29.700 -0.297 0.000 1.117 170 E HN 0.395 nan 8.360 nan 0.000 0.438 171 Y N 1.115 121.387 120.300 -0.048 0.000 2.588 171 Y HA 0.140 4.690 4.550 0.000 0.000 0.247 171 Y C 1.678 177.572 175.900 -0.010 0.000 1.157 171 Y CA -0.045 57.987 58.100 -0.114 0.000 1.215 171 Y CB 0.524 38.774 38.460 -0.350 0.000 1.245 171 Y HN 0.342 nan 8.280 nan 0.000 0.534 172 T N 0.312 114.981 114.554 0.192 0.000 2.788 172 T HA -0.200 4.150 4.350 0.000 0.000 0.268 172 T C 1.990 176.754 174.700 0.106 0.000 1.044 172 T CA 1.498 63.701 62.100 0.172 0.000 1.139 172 T CB -0.317 68.653 68.868 0.169 0.000 0.867 172 T HN 0.220 nan 8.240 nan 0.000 0.454 173 L N 1.163 122.433 121.223 0.078 0.000 2.005 173 L HA -0.009 4.331 4.340 0.000 0.000 0.207 173 L C 2.562 179.486 176.870 0.090 0.000 1.072 173 L CA 1.716 56.586 54.840 0.049 0.000 0.744 173 L CB -0.978 41.102 42.059 0.034 0.000 0.895 173 L HN 0.087 nan 8.230 nan 0.000 0.433 174 S N 0.169 115.944 115.700 0.124 0.000 2.370 174 S HA -0.178 4.292 4.470 0.000 0.000 0.226 174 S C 1.731 176.429 174.600 0.163 0.000 1.033 174 S CA 1.428 59.719 58.200 0.151 0.000 1.011 174 S CB -0.575 62.719 63.200 0.158 0.000 0.852 174 S HN 0.547 nan 8.310 nan 0.000 0.457 175 N N 1.590 120.380 118.700 0.150 0.000 2.149 175 N HA -0.098 4.643 4.740 0.000 0.000 0.188 175 N C 1.989 177.603 175.510 0.173 0.000 1.019 175 N CA 1.504 54.659 53.050 0.175 0.000 0.857 175 N CB -0.667 37.940 38.487 0.199 0.000 0.997 175 N HN 0.590 nan 8.380 nan 0.000 0.426 176 S N 0.219 115.995 115.700 0.127 0.000 2.383 176 S HA -0.013 4.457 4.470 0.000 0.000 0.227 176 S C 1.824 176.466 174.600 0.069 0.000 1.026 176 S CA 0.725 58.975 58.200 0.083 0.000 0.981 176 S CB -0.001 63.217 63.200 0.029 0.000 0.818 176 S HN -0.036 nan 8.310 nan 0.000 0.472 177 K N 1.300 121.770 120.400 0.116 0.000 2.009 177 K HA 0.101 4.421 4.320 0.000 0.000 0.210 177 K C 1.653 178.295 176.600 0.069 0.000 1.049 177 K CA 1.459 57.839 56.287 0.155 0.000 0.929 177 K CB -1.211 31.456 32.500 0.279 0.000 0.714 177 K HN 0.484 nan 8.250 nan 0.000 0.440 178 F N 0.989 120.820 119.950 -0.200 0.000 2.134 178 F HA -0.150 4.377 4.527 -0.000 0.000 0.299 178 F C 1.915 177.489 175.800 -0.377 0.000 1.097 178 F CA 1.452 59.030 58.000 -0.703 0.000 1.264 178 F CB -0.583 38.023 39.000 -0.656 0.000 1.001 178 F HN 0.022 nan 8.300 nan 0.000 0.479 179 A N 0.499 123.189 122.820 -0.217 0.000 1.902 179 A HA -0.148 4.172 4.320 0.000 0.000 0.217 179 A C 2.279 179.712 177.584 -0.252 0.000 1.181 179 A CA 1.858 53.748 52.037 -0.243 0.000 0.623 179 A CB -1.190 17.795 19.000 -0.025 0.000 0.818 179 A HN 0.496 nan 8.150 nan 0.000 0.443 180 L N 0.417 121.547 121.223 -0.156 0.000 2.291 180 L HA -0.097 4.243 4.340 0.000 0.000 0.214 180 L C 2.671 179.455 176.870 -0.143 0.000 1.120 180 L CA 1.182 55.958 54.840 -0.107 0.000 0.799 180 L CB -0.230 41.808 42.059 -0.034 0.000 0.925 180 L HN 0.584 nan 8.230 nan 0.000 0.446 181 S N -0.843 114.723 115.700 -0.224 0.000 2.561 181 S HA 0.028 4.498 4.470 0.000 0.000 0.225 181 S C 1.576 176.001 174.600 -0.292 0.000 0.977 181 S CA 0.415 58.497 58.200 -0.197 0.000 0.926 181 S CB -0.063 63.047 63.200 -0.149 0.000 0.769 181 S HN 0.419 nan 8.310 nan 0.000 0.533 182 L N -0.369 120.614 121.223 -0.399 0.000 2.577 182 L HA 0.444 4.784 4.340 0.000 0.000 0.225 182 L C 1.434 178.168 176.870 -0.226 0.000 1.053 182 L CA 0.408 55.029 54.840 -0.363 0.000 0.866 182 L CB 0.146 41.888 42.059 -0.528 0.000 1.132 182 L HN 0.289 nan 8.230 nan 0.000 0.486 183 E N 1.280 121.364 120.200 -0.194 0.000 4.129 183 E HA 0.153 4.503 4.350 0.000 0.000 0.222 183 E C -1.944 174.605 176.600 -0.086 0.000 1.179 183 E CA -1.295 55.032 56.400 -0.123 0.000 1.334 183 E CB 1.016 30.648 29.700 -0.115 0.000 1.202 183 E HN 0.055 nan 8.360 nan 0.000 0.428 184 P HA -0.062 nan 4.420 nan 0.000 0.239 184 P C 0.115 177.396 177.300 -0.032 0.000 1.184 184 P CA 0.674 63.745 63.100 -0.048 0.000 0.760 184 P CB 0.068 31.742 31.700 -0.043 0.000 0.884 185 N N -0.643 118.035 118.700 -0.036 0.000 2.280 185 N HA -0.001 4.739 4.740 0.000 0.000 0.192 185 N C 0.587 176.084 175.510 -0.021 0.000 1.109 185 N CA -0.242 52.792 53.050 -0.026 0.000 0.855 185 N CB -0.081 38.389 38.487 -0.027 0.000 0.974 185 N HN 0.005 nan 8.380 nan 0.000 0.482 186 N N 1.765 120.451 118.700 -0.023 0.000 2.437 186 N HA 0.034 4.774 4.740 0.000 0.000 0.243 186 N C 0.206 175.715 175.510 -0.002 0.000 1.041 186 N CA 0.234 53.275 53.050 -0.015 0.000 0.940 186 N CB 0.773 39.248 38.487 -0.020 0.000 1.133 186 N HN 0.178 nan 8.380 nan 0.000 0.506 187 E N 2.029 122.229 120.200 0.001 0.000 2.274 187 E HA -0.077 4.273 4.350 0.000 0.000 0.194 187 E C 1.505 178.120 176.600 0.025 0.000 0.996 187 E CA 0.636 57.043 56.400 0.011 0.000 0.840 187 E CB 0.400 30.105 29.700 0.007 0.000 0.772 187 E HN 0.429 nan 8.360 nan 0.000 0.491 188 V N 1.387 121.314 119.914 0.021 0.000 2.343 188 V HA -0.248 3.872 4.120 0.000 0.000 0.247 188 V C 2.251 178.391 176.094 0.076 0.000 1.051 188 V CA 1.419 63.738 62.300 0.033 0.000 1.036 188 V CB -0.375 31.452 31.823 0.007 0.000 0.654 188 V HN 0.245 nan 8.190 nan 0.000 0.451 189 L N 0.096 121.358 121.223 0.066 0.000 2.027 189 L HA -0.180 4.160 4.340 0.000 0.000 0.206 189 L C 2.493 179.420 176.870 0.096 0.000 1.074 189 L CA 1.895 56.797 54.840 0.104 0.000 0.745 189 L CB -0.735 41.357 42.059 0.054 0.000 0.898 189 L HN 0.329 nan 8.230 nan 0.000 0.433 190 Q N -1.151 118.681 119.800 0.053 0.000 2.135 190 Q HA -0.210 4.130 4.340 0.000 0.000 0.204 190 Q C 2.412 178.446 176.000 0.056 0.000 0.981 190 Q CA 1.774 57.601 55.803 0.040 0.000 0.856 190 Q CB -0.309 28.442 28.738 0.023 0.000 0.902 190 Q HN 0.568 nan 8.270 nan 0.000 0.425 191 S N -0.231 115.513 115.700 0.073 0.000 2.348 191 S HA -0.173 4.297 4.470 0.000 0.000 0.221 191 S C 1.728 176.414 174.600 0.143 0.000 1.033 191 S CA 1.064 59.316 58.200 0.087 0.000 1.010 191 S CB -0.306 62.938 63.200 0.073 0.000 0.891 191 S HN 0.490 nan 8.310 nan 0.000 0.442 192 Y N 2.190 122.514 120.300 0.039 0.000 2.242 192 Y HA 0.039 4.589 4.550 0.000 0.000 0.291 192 Y C 2.251 178.211 175.900 0.100 0.000 1.137 192 Y CA 0.923 59.064 58.100 0.068 0.000 1.181 192 Y CB -0.963 37.525 38.460 0.047 0.000 0.989 192 Y HN 0.248 nan 8.280 nan 0.000 0.527 193 A N 0.685 123.462 122.820 -0.071 0.000 1.902 193 A HA -0.118 4.202 4.320 0.000 0.000 0.217 193 A C 2.490 180.010 177.584 -0.107 0.000 1.181 193 A CA 2.044 53.990 52.037 -0.152 0.000 0.623 193 A CB -1.515 17.466 19.000 -0.032 0.000 0.818 193 A HN 0.593 nan 8.150 nan 0.000 0.443 194 A N -1.063 121.745 122.820 -0.020 0.000 1.908 194 A HA -0.217 4.103 4.320 0.000 0.000 0.218 194 A C 2.037 179.624 177.584 0.005 0.000 1.181 194 A CA 2.194 54.233 52.037 0.002 0.000 0.627 194 A CB -0.896 18.126 19.000 0.037 0.000 0.818 194 A HN 0.747 nan 8.150 nan 0.000 0.445 195 H N -0.605 118.423 119.070 -0.069 0.000 2.421 195 H HA -0.046 4.510 4.556 0.000 0.000 0.298 195 H C 1.834 177.100 175.328 -0.104 0.000 1.087 195 H CA 1.700 57.718 56.048 -0.050 0.000 1.330 195 H CB -0.142 29.630 29.762 0.017 0.000 1.388 195 H HN 0.141 nan 8.280 nan 0.000 0.526 196 V N 0.358 120.132 119.914 -0.233 0.000 2.343 196 V HA -0.262 3.858 4.120 0.000 0.000 0.247 196 V C 2.663 178.658 176.094 -0.165 0.000 1.051 196 V CA 1.670 63.809 62.300 -0.267 0.000 1.036 196 V CB -1.157 30.433 31.823 -0.388 0.000 0.654 196 V HN 0.681 nan 8.190 nan 0.000 0.451 197 A N -0.511 122.234 122.820 -0.124 0.000 1.902 197 A HA -0.250 4.070 4.320 0.000 0.000 0.217 197 A C 2.143 179.677 177.584 -0.084 0.000 1.181 197 A CA 1.922 53.914 52.037 -0.075 0.000 0.623 197 A CB -0.457 18.515 19.000 -0.046 0.000 0.818 197 A HN 0.641 nan 8.150 nan 0.000 0.443 198 E N -0.144 119.986 120.200 -0.116 0.000 2.031 198 E HA -0.177 4.173 4.350 0.000 0.000 0.193 198 E C 2.008 178.528 176.600 -0.133 0.000 0.994 198 E CA 1.288 57.617 56.400 -0.118 0.000 0.800 198 E CB -0.343 29.268 29.700 -0.148 0.000 0.752 198 E HN 0.620 nan 8.360 nan 0.000 0.447 199 L N 0.695 121.795 121.223 -0.204 0.000 1.989 199 L HA -0.211 4.129 4.340 0.000 0.000 0.211 199 L C 2.563 179.393 176.870 -0.066 0.000 1.071 199 L CA 1.063 55.817 54.840 -0.144 0.000 0.749 199 L CB -0.390 41.579 42.059 -0.151 0.000 0.890 199 L HN 0.068 nan 8.230 nan 0.000 0.431 200 R N -0.668 119.797 120.500 -0.058 0.000 2.152 200 R HA -0.093 4.247 4.340 0.000 0.000 0.232 200 R C 2.412 178.698 176.300 -0.023 0.000 1.117 200 R CA 1.112 57.197 56.100 -0.025 0.000 0.981 200 R CB -1.036 29.252 30.300 -0.019 0.000 0.870 200 R HN 0.268 nan 8.270 nan 0.000 0.451 201 S N 1.339 117.019 115.700 -0.033 0.000 2.423 201 S HA -0.096 4.374 4.470 0.000 0.000 0.231 201 S C 1.284 175.874 174.600 -0.017 0.000 1.014 201 S CA 1.069 59.255 58.200 -0.023 0.000 0.965 201 S CB 0.105 63.290 63.200 -0.025 0.000 0.785 201 S HN 0.482 nan 8.310 nan 0.000 0.495 202 K N 0.436 120.824 120.400 -0.020 0.000 2.576 202 K HA 0.296 4.616 4.320 0.000 0.000 0.209 202 K C -0.331 176.268 176.600 -0.002 0.000 1.049 202 K CA -0.351 55.929 56.287 -0.011 0.000 1.140 202 K CB -0.015 32.477 32.500 -0.012 0.000 0.871 202 K HN 0.105 nan 8.250 nan 0.000 0.479 203 K N 1.177 121.577 120.400 -0.001 0.000 3.071 203 K HA -0.165 4.155 4.320 0.000 0.000 0.265 203 K C -0.628 175.988 176.600 0.027 0.000 1.060 203 K CA 0.475 56.769 56.287 0.011 0.000 0.767 203 K CB -1.705 30.801 32.500 0.010 0.000 1.241 203 K HN 0.384 nan 8.250 nan 0.000 0.486 204 L N -0.055 121.183 121.223 0.023 0.000 2.334 204 L HA 0.504 4.844 4.340 0.000 0.000 0.270 204 L C -2.072 174.841 176.870 0.072 0.000 1.018 204 L CA -2.527 52.338 54.840 0.041 0.000 0.811 204 L CB 1.129 43.199 42.059 0.018 0.000 1.271 204 L HN -0.194 nan 8.230 nan 0.000 0.443 205 P HA 0.125 nan 4.420 nan 0.000 0.274 205 P C 0.006 177.379 177.300 0.121 0.000 1.237 205 P CA -0.330 62.869 63.100 0.165 0.000 0.793 205 P CB 0.665 32.430 31.700 0.107 0.000 0.977 206 T N -2.210 112.443 114.554 0.165 0.000 3.134 206 T HA 0.387 4.737 4.350 0.000 0.000 0.260 206 T C 0.318 175.122 174.700 0.173 0.000 1.027 206 T CA 0.023 62.221 62.100 0.163 0.000 0.913 206 T CB -0.581 68.385 68.868 0.163 0.000 1.046 206 T HN 0.043 nan 8.240 nan 0.000 0.553 207 I N 3.006 123.642 120.570 0.110 0.000 2.569 207 I HA 0.513 4.683 4.170 0.000 0.000 0.296 207 I C -2.366 173.704 176.117 -0.077 0.000 1.028 207 I CA -2.682 58.633 61.300 0.025 0.000 1.082 207 I CB 1.918 39.979 38.000 0.101 0.000 1.264 207 I HN -0.089 nan 8.210 nan 0.000 0.429 208 P HA 0.168 nan 4.420 nan 0.000 0.274 208 P C -0.366 176.776 177.300 -0.264 0.000 1.231 208 P CA -0.186 62.561 63.100 -0.590 0.000 0.790 208 P CB 1.334 32.240 31.700 -1.323 0.000 0.951 209 T N 0.170 114.603 114.554 -0.202 0.000 2.906 209 T HA 0.625 4.976 4.350 0.000 0.000 0.283 209 T C -0.299 174.283 174.700 -0.197 0.000 1.098 209 T CA -0.053 61.970 62.100 -0.128 0.000 0.960 209 T CB 0.360 69.199 68.868 -0.048 0.000 1.776 209 T HN 0.713 nan 8.240 nan 0.000 0.594 210 T N -1.608 112.840 114.554 -0.177 0.000 2.868 210 T HA 0.460 4.810 4.350 0.000 0.000 0.306 210 T C 1.020 175.638 174.700 -0.137 0.000 1.224 210 T CA -0.492 61.513 62.100 -0.159 0.000 1.012 210 T CB 1.017 69.799 68.868 -0.143 0.000 1.221 210 T HN 0.212 nan 8.240 nan 0.000 0.499 211 V N 1.209 121.052 119.914 -0.118 0.000 2.324 211 V HA -0.164 3.956 4.120 0.000 0.000 0.250 211 V C 2.800 178.834 176.094 -0.099 0.000 1.060 211 V CA 2.470 64.708 62.300 -0.104 0.000 1.042 211 V CB -0.894 30.867 31.823 -0.104 0.000 0.650 211 V HN 1.018 nan 8.190 nan 0.000 0.450 212 K N 0.024 120.364 120.400 -0.100 0.000 2.001 212 K HA -0.254 4.066 4.320 0.000 0.000 0.214 212 K C 2.063 178.594 176.600 -0.115 0.000 1.050 212 K CA 2.376 58.606 56.287 -0.095 0.000 0.934 212 K CB -0.576 31.869 32.500 -0.092 0.000 0.718 212 K HN 0.319 nan 8.250 nan 0.000 0.443 213 M N 0.971 120.474 119.600 -0.162 0.000 2.086 213 M HA -0.113 4.367 4.480 0.000 0.000 0.261 213 M C 1.551 177.743 176.300 -0.179 0.000 1.067 213 M CA 1.756 56.919 55.300 -0.229 0.000 1.116 213 M CB -0.291 32.063 32.600 -0.410 0.000 1.348 213 M HN 0.161 nan 8.290 nan 0.000 0.407 214 E N 0.184 120.303 120.200 -0.136 0.000 2.153 214 E HA -0.189 4.161 4.350 0.000 0.000 0.194 214 E C 2.031 178.608 176.600 -0.039 0.000 0.988 214 E CA 1.219 57.582 56.400 -0.063 0.000 0.811 214 E CB -0.419 29.260 29.700 -0.035 0.000 0.746 214 E HN 0.604 nan 8.360 nan 0.000 0.466 215 K N 0.511 120.878 120.400 -0.056 0.000 2.148 215 K HA -0.014 4.306 4.320 0.000 0.000 0.204 215 K C 1.895 178.472 176.600 -0.038 0.000 1.050 215 K CA 1.117 57.379 56.287 -0.041 0.000 0.942 215 K CB 0.008 32.479 32.500 -0.049 0.000 0.724 215 K HN 0.026 nan 8.250 nan 0.000 0.446 216 A N -0.415 122.373 122.820 -0.053 0.000 2.251 216 A HA 0.011 4.331 4.320 0.000 0.000 0.209 216 A C 1.518 179.086 177.584 -0.026 0.000 1.187 216 A CA 0.487 52.497 52.037 -0.044 0.000 0.823 216 A CB -0.056 18.911 19.000 -0.056 0.000 0.846 216 A HN 0.385 nan 8.150 nan 0.000 0.486 217 C N -1.556 117.735 119.300 -0.015 0.000 4.272 217 C HA 0.233 4.693 4.460 0.000 0.000 0.504 217 C C 0.588 175.611 174.990 0.054 0.000 1.555 217 C CA -0.827 58.208 59.018 0.029 0.000 2.276 217 C CB -0.716 27.069 27.740 0.075 0.000 3.414 217 C HN 0.582 nan 8.230 nan 0.000 0.636 218 N N 3.096 121.832 118.700 0.060 0.000 2.420 218 N HA 0.131 4.871 4.740 0.000 0.000 0.262 218 N C -1.346 174.206 175.510 0.070 0.000 1.144 218 N CA -1.319 51.800 53.050 0.116 0.000 0.952 218 N CB 1.570 40.141 38.487 0.140 0.000 1.081 218 N HN 0.239 nan 8.380 nan 0.000 0.480 219 P HA -0.120 nan 4.420 nan 0.000 0.219 219 P C 1.001 178.188 177.300 -0.188 0.000 1.146 219 P CA 1.162 64.174 63.100 -0.146 0.000 0.808 219 P CB -0.024 31.508 31.700 -0.280 0.000 0.779 220 F N -0.540 119.433 119.950 0.039 0.000 2.604 220 F HA 0.029 4.556 4.527 -0.000 0.000 0.298 220 F C 2.156 177.953 175.800 -0.005 0.000 1.131 220 F CA 0.869 58.880 58.000 0.018 0.000 1.457 220 F CB -0.668 38.340 39.000 0.013 0.000 1.095 220 F HN -0.190 nan 8.300 nan 0.000 0.574 221 L N -0.722 120.571 121.223 0.117 0.000 2.693 221 L HA 0.212 4.552 4.340 0.000 0.000 0.235 221 L C 0.866 177.742 176.870 0.009 0.000 1.127 221 L CA 0.264 55.136 54.840 0.053 0.000 0.914 221 L CB 0.053 42.134 42.059 0.037 0.000 1.193 221 L HN -0.051 nan 8.230 nan 0.000 0.502 222 R N -1.098 119.394 120.500 -0.014 0.000 2.642 222 R HA 0.094 4.434 4.340 0.000 0.000 0.435 222 R C 1.587 177.855 176.300 -0.054 0.000 1.046 222 R CA 0.238 56.317 56.100 -0.035 0.000 1.103 222 R CB 0.583 30.857 30.300 -0.044 0.000 1.425 222 R HN 0.144 nan 8.270 nan 0.000 0.586 223 S N -0.092 115.578 115.700 -0.050 0.000 2.537 223 S HA -0.141 4.329 4.470 0.000 0.000 0.240 223 S C 1.745 176.318 174.600 -0.046 0.000 0.981 223 S CA 1.242 59.406 58.200 -0.060 0.000 0.948 223 S CB -0.059 63.115 63.200 -0.043 0.000 0.759 223 S HN 0.313 nan 8.310 nan 0.000 0.531 224 S N 0.946 116.624 115.700 -0.036 0.000 2.524 224 S HA 0.111 4.581 4.470 0.000 0.000 0.216 224 S C 0.633 175.211 174.600 -0.036 0.000 0.987 224 S CA -0.493 57.688 58.200 -0.031 0.000 0.909 224 S CB -0.744 62.442 63.200 -0.024 0.000 0.781 224 S HN 0.621 nan 8.310 nan 0.000 0.521 225 N N 1.833 120.507 118.700 -0.044 0.000 2.412 225 N HA -0.012 4.728 4.740 0.000 0.000 0.258 225 N C 0.478 175.959 175.510 -0.048 0.000 1.236 225 N CA 0.706 53.728 53.050 -0.046 0.000 0.882 225 N CB 0.842 39.295 38.487 -0.057 0.000 1.066 225 N HN 0.189 nan 8.380 nan 0.000 0.465 226 T N 2.723 117.253 114.554 -0.040 0.000 2.746 226 T HA -0.121 4.229 4.350 0.000 0.000 0.267 226 T C 0.866 175.540 174.700 -0.044 0.000 1.039 226 T CA 1.135 63.213 62.100 -0.037 0.000 1.142 226 T CB -0.060 68.790 68.868 -0.030 0.000 0.866 226 T HN 0.566 nan 8.240 nan 0.000 0.444 227 D N 0.797 121.167 120.400 -0.049 0.000 2.178 227 D HA 0.042 4.682 4.640 0.000 0.000 0.202 227 D C 2.078 178.332 176.300 -0.076 0.000 0.974 227 D CA 0.636 54.602 54.000 -0.057 0.000 0.841 227 D CB -0.202 40.564 40.800 -0.056 0.000 0.953 227 D HN 0.369 nan 8.370 nan 0.000 0.478 228 I N 0.691 121.208 120.570 -0.089 0.000 2.252 228 I HA -0.189 3.981 4.170 0.000 0.000 0.245 228 I C 2.527 178.584 176.117 -0.099 0.000 1.102 228 I CA 0.798 62.026 61.300 -0.119 0.000 1.385 228 I CB -0.046 37.875 38.000 -0.131 0.000 1.064 228 I HN -0.095 nan 8.210 nan 0.000 0.414 229 R N 0.329 120.786 120.500 -0.071 0.000 2.075 229 R HA -0.154 4.186 4.340 0.000 0.000 0.232 229 R C 2.427 178.701 176.300 -0.043 0.000 1.126 229 R CA 1.177 57.246 56.100 -0.053 0.000 0.963 229 R CB -0.362 29.914 30.300 -0.040 0.000 0.858 229 R HN 0.296 nan 8.270 nan 0.000 0.435 230 R N 0.795 121.270 120.500 -0.042 0.000 2.092 230 R HA -0.063 4.278 4.340 0.000 0.000 0.231 230 R C 2.042 178.320 176.300 -0.037 0.000 1.119 230 R CA 1.357 57.437 56.100 -0.033 0.000 0.970 230 R CB -0.188 30.094 30.300 -0.030 0.000 0.864 230 R HN 0.188 nan 8.270 nan 0.000 0.440 231 A N 0.336 123.122 122.820 -0.056 0.000 2.125 231 A HA -0.046 4.274 4.320 0.000 0.000 0.219 231 A C 1.526 179.081 177.584 -0.049 0.000 1.156 231 A CA 0.948 52.947 52.037 -0.063 0.000 0.671 231 A CB -0.056 18.879 19.000 -0.107 0.000 0.794 231 A HN 0.376 nan 8.150 nan 0.000 0.459 232 L N -2.194 119.004 121.223 -0.043 0.000 3.168 232 L HA 0.297 4.637 4.340 0.000 0.000 0.277 232 L C 0.782 177.650 176.870 -0.003 0.000 1.245 232 L CA -0.381 54.450 54.840 -0.015 0.000 1.035 232 L CB 0.217 42.264 42.059 -0.019 0.000 1.399 232 L HN 0.435 nan 8.230 nan 0.000 0.580 233 R N 1.807 122.303 120.500 -0.007 0.000 3.322 233 R HA -0.186 4.154 4.340 0.000 0.000 0.253 233 R C -0.475 175.823 176.300 -0.003 0.000 0.987 233 R CA 0.292 56.390 56.100 -0.003 0.000 0.666 233 R CB -1.299 29.005 30.300 0.006 0.000 1.072 233 R HN 0.383 nan 8.270 nan 0.000 0.447 234 I N 2.276 122.840 120.570 -0.010 0.000 2.291 234 I HA 0.219 4.389 4.170 0.000 0.000 0.292 234 I C -1.675 174.436 176.117 -0.010 0.000 1.064 234 I CA -2.192 59.102 61.300 -0.010 0.000 1.269 234 I CB 0.975 38.964 38.000 -0.019 0.000 1.418 234 I HN 0.047 nan 8.210 nan 0.000 0.485 235 P HA 0.022 nan 4.420 nan 0.000 0.268 235 P C 0.486 177.781 177.300 -0.008 0.000 1.208 235 P CA -0.081 63.016 63.100 -0.006 0.000 0.777 235 P CB 0.658 32.357 31.700 -0.002 0.000 0.875 236 E N 1.541 121.735 120.200 -0.009 0.000 2.153 236 E HA -0.197 4.154 4.350 0.000 0.000 0.194 236 E C 1.759 178.354 176.600 -0.008 0.000 0.988 236 E CA 1.338 57.732 56.400 -0.010 0.000 0.811 236 E CB -0.331 29.363 29.700 -0.009 0.000 0.746 236 E HN 0.494 nan 8.360 nan 0.000 0.466 237 A N 1.335 124.152 122.820 -0.005 0.000 2.225 237 A HA 0.092 4.412 4.320 0.000 0.000 0.215 237 A C 1.233 178.815 177.584 -0.003 0.000 1.164 237 A CA 0.674 52.708 52.037 -0.004 0.000 0.710 237 A CB -0.301 18.698 19.000 -0.002 0.000 0.780 237 A HN 0.215 nan 8.150 nan 0.000 0.473 238 A N 1.074 123.892 122.820 -0.003 0.000 2.425 238 A HA 0.469 4.789 4.320 0.000 0.000 0.249 238 A C 0.195 177.778 177.584 -0.003 0.000 1.084 238 A CA -0.039 51.997 52.037 -0.002 0.000 0.781 238 A CB 0.082 19.081 19.000 -0.001 0.000 1.019 238 A HN 0.565 nan 8.150 nan 0.000 0.490 239 D N 0.890 121.290 120.400 -0.001 0.000 2.506 239 D HA 0.219 4.859 4.640 0.000 0.000 0.272 239 D C 0.815 177.115 176.300 -0.000 0.000 1.214 239 D CA -0.475 53.524 54.000 -0.002 0.000 1.067 239 D CB 0.245 41.044 40.800 -0.001 0.000 1.117 239 D HN 0.402 nan 8.370 nan 0.000 0.578 240 E N -0.191 120.009 120.200 -0.001 0.000 2.048 240 E HA -0.273 4.077 4.350 0.000 0.000 0.202 240 E C 1.989 178.596 176.600 0.012 0.000 1.021 240 E CA 1.985 58.387 56.400 0.003 0.000 0.825 240 E CB -0.849 28.852 29.700 0.001 0.000 0.756 240 E HN 0.606 nan 8.360 nan 0.000 0.454 241 A N 1.370 124.198 122.820 0.012 0.000 1.851 241 A HA -0.253 4.068 4.320 0.000 0.000 0.216 241 A C 2.108 179.706 177.584 0.024 0.000 1.195 241 A CA 2.021 54.069 52.037 0.019 0.000 0.622 241 A CB -0.778 18.229 19.000 0.011 0.000 0.831 241 A HN 0.283 nan 8.150 nan 0.000 0.444 242 E N -0.456 119.753 120.200 0.016 0.000 2.114 242 E HA -0.210 4.140 4.350 0.000 0.000 0.199 242 E C 2.234 178.846 176.600 0.019 0.000 1.008 242 E CA 1.202 57.612 56.400 0.017 0.000 0.810 242 E CB -0.320 29.386 29.700 0.010 0.000 0.739 242 E HN 0.635 nan 8.360 nan 0.000 0.456 243 A N 0.955 123.782 122.820 0.013 0.000 1.969 243 A HA -0.129 4.191 4.320 0.000 0.000 0.218 243 A C 2.141 179.734 177.584 0.015 0.000 1.169 243 A CA 0.873 52.912 52.037 0.004 0.000 0.635 243 A CB -0.481 18.512 19.000 -0.011 0.000 0.810 243 A HN 0.289 nan 8.150 nan 0.000 0.445 244 L N -0.532 120.719 121.223 0.047 0.000 2.027 244 L HA -0.023 4.317 4.340 0.000 0.000 0.206 244 L C 2.432 179.395 176.870 0.155 0.000 1.074 244 L CA 1.696 56.608 54.840 0.119 0.000 0.745 244 L CB -0.590 41.561 42.059 0.153 0.000 0.898 244 L HN 0.350 nan 8.230 nan 0.000 0.433 245 G N 0.074 108.933 108.800 0.098 0.000 2.432 245 G HA2 -0.238 3.722 3.960 0.000 0.000 0.219 245 G HA3 -0.238 3.722 3.960 0.000 0.000 0.219 245 G C 1.497 176.444 174.900 0.079 0.000 1.135 245 G CA 1.133 46.284 45.100 0.085 0.000 0.767 245 G HN 0.481 nan 8.290 nan 0.000 0.550 246 I N 0.287 120.892 120.570 0.059 0.000 2.252 246 I HA -0.075 4.095 4.170 0.000 0.000 0.245 246 I C 2.573 178.729 176.117 0.064 0.000 1.102 246 I CA 0.696 62.026 61.300 0.049 0.000 1.385 246 I CB -0.187 37.830 38.000 0.028 0.000 1.064 246 I HN 0.132 nan 8.210 nan 0.000 0.414 247 I N 0.486 121.084 120.570 0.047 0.000 2.252 247 I HA -0.260 3.910 4.170 0.000 0.000 0.245 247 I C 2.732 178.923 176.117 0.122 0.000 1.102 247 I CA 1.048 62.363 61.300 0.025 0.000 1.385 247 I CB -0.303 37.534 38.000 -0.271 0.000 1.064 247 I HN 0.150 nan 8.210 nan 0.000 0.414 248 R N 1.453 122.129 120.500 0.294 0.000 2.096 248 R HA -0.130 4.210 4.340 0.000 0.000 0.235 248 R C 2.146 178.501 176.300 0.091 0.000 1.127 248 R CA 1.457 57.758 56.100 0.336 0.000 0.968 248 R CB -0.174 30.273 30.300 0.245 0.000 0.861 248 R HN 0.089 nan 8.270 nan 0.000 0.440 249 K N -0.053 120.390 120.400 0.072 0.000 2.057 249 K HA 0.022 4.342 4.320 0.000 0.000 0.206 249 K C 1.944 178.559 176.600 0.025 0.000 1.050 249 K CA 1.423 57.732 56.287 0.037 0.000 0.935 249 K CB -0.440 32.088 32.500 0.046 0.000 0.715 249 K HN 0.275 nan 8.250 nan 0.000 0.439 250 A N 1.619 124.470 122.820 0.052 0.000 1.855 250 A HA -0.180 4.140 4.320 0.000 0.000 0.215 250 A C 2.218 179.746 177.584 -0.093 0.000 1.191 250 A CA 1.813 53.906 52.037 0.093 0.000 0.613 250 A CB -0.436 18.717 19.000 0.255 0.000 0.829 250 A HN 0.291 nan 8.150 nan 0.000 0.442 251 K N -0.319 119.757 120.400 -0.541 0.000 2.074 251 K HA -0.267 4.053 4.320 0.000 0.000 0.209 251 K C 1.438 177.803 176.600 -0.391 0.000 1.048 251 K CA 2.064 57.645 56.287 -1.177 0.000 0.926 251 K CB -0.312 31.476 32.500 -1.186 0.000 0.713 251 K HN 0.409 nan 8.250 nan 0.000 0.444 252 D N 0.372 120.657 120.400 -0.191 0.000 2.149 252 D HA -0.163 4.477 4.640 0.000 0.000 0.198 252 D C 1.088 177.374 176.300 -0.023 0.000 0.990 252 D CA 1.478 55.425 54.000 -0.088 0.000 0.839 252 D CB -0.125 40.647 40.800 -0.046 0.000 0.948 252 D HN 0.310 nan 8.370 nan 0.000 0.460 253 D N -1.506 118.902 120.400 0.013 0.000 2.427 253 D HA 0.040 4.680 4.640 0.000 0.000 0.224 253 D C -0.146 176.223 176.300 0.115 0.000 1.157 253 D CA -0.442 53.590 54.000 0.053 0.000 0.828 253 D CB -0.133 40.699 40.800 0.052 0.000 0.974 253 D HN -0.052 nan 8.370 nan 0.000 0.498 254 F N 0.000 119.923 119.950 -0.045 0.000 2.286 254 F HA 0.000 4.527 4.527 0.000 0.000 0.279 254 F CA 0.000 58.017 58.000 0.028 0.000 1.383 254 F CB 0.000 39.028 39.000 0.046 0.000 1.145 254 F HN 0.000 nan 8.300 nan 0.000 0.574