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 1njc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLEQPYLDLA KKVLDEGHFK PDRTHTGTYS IFGHQMRFDL SKGFPLLTTK DATA SEQUENCE KVPFGLIKSE LLWFLHGDTN IRFLLQHRNH IWDEWAFEKW VKSDEYHGPD DATA SEQUENCE MTDFGHRSQK DPEFAAVYHE EMAKFDDRVL HDDAFAAKYG DLGLVYGSQW DATA SEQUENCE RAWHTSKGDT IDQLGDVIEQ IKTHPYSRRL IVSAWNPEDV PTMALPPCHT DATA SEQUENCE LYQFYVNDGK LSLQLYQRSA DIFLGVPFDI ASYALLTHLV AHECGLEVGE DATA SEQUENCE FIHTFGDAHL YVNHLDQIKE QLSRTPRPAP TLQLNPDKHD IFDFDMKDIK DATA SEQUENCE LLNYDPYPAI KAPVAV 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 0.000 176.378 176.300 0.129 0.000 1.140 1 M CA 0.000 55.362 55.300 0.103 0.000 0.988 1 M CB 0.000 32.667 32.600 0.112 0.000 1.302 2 L N 2.155 123.471 121.223 0.156 0.000 2.217 2 L HA -0.002 4.338 4.340 0.001 0.000 0.211 2 L C 1.896 178.972 176.870 0.344 0.000 1.107 2 L CA 2.302 57.276 54.840 0.222 0.000 0.783 2 L CB -0.450 41.729 42.059 0.200 0.000 0.919 2 L HN 0.828 nan 8.230 nan 0.000 0.442 3 E N -1.744 118.628 120.200 0.287 0.000 2.489 3 E HA -0.191 4.159 4.350 0.001 0.000 0.193 3 E C 1.689 178.494 176.600 0.342 0.000 1.057 3 E CA 0.126 56.750 56.400 0.373 0.000 0.866 3 E CB -0.163 29.683 29.700 0.243 0.000 0.916 3 E HN 0.429 nan 8.360 nan 0.000 0.500 4 Q N 2.174 122.106 119.800 0.219 0.000 2.133 4 Q HA -0.140 4.201 4.340 0.001 0.000 0.208 4 Q C -0.633 175.437 176.000 0.116 0.000 0.991 4 Q CA 2.478 58.364 55.803 0.139 0.000 0.867 4 Q CB -1.081 27.705 28.738 0.080 0.000 0.911 4 Q HN 0.329 nan 8.270 nan 0.000 0.417 5 P HA -0.198 nan 4.420 nan 0.000 0.216 5 P C 0.928 178.300 177.300 0.119 0.000 1.150 5 P CA 1.387 64.489 63.100 0.003 0.000 0.843 5 P CB -0.391 31.142 31.700 -0.279 0.000 0.787 6 Y N 0.776 121.191 120.300 0.192 0.000 2.242 6 Y HA -0.110 4.441 4.550 0.001 0.000 0.291 6 Y C 2.259 178.209 175.900 0.083 0.000 1.137 6 Y CA 1.301 59.514 58.100 0.189 0.000 1.181 6 Y CB -1.015 37.607 38.460 0.269 0.000 0.989 6 Y HN -0.234 nan 8.280 nan 0.000 0.527 7 L N -0.308 120.920 121.223 0.008 0.000 2.156 7 L HA -0.149 4.191 4.340 0.001 0.000 0.208 7 L C 2.027 178.811 176.870 -0.143 0.000 1.095 7 L CA 1.102 55.890 54.840 -0.087 0.000 0.770 7 L CB -0.501 41.594 42.059 0.060 0.000 0.914 7 L HN 0.129 nan 8.230 nan 0.000 0.439 8 D N 0.224 120.573 120.400 -0.085 0.000 2.117 8 D HA -0.191 4.449 4.640 0.001 0.000 0.197 8 D C 2.235 178.441 176.300 -0.157 0.000 0.987 8 D CA 1.087 55.039 54.000 -0.080 0.000 0.829 8 D CB -0.027 40.758 40.800 -0.024 0.000 0.961 8 D HN 0.242 nan 8.370 nan 0.000 0.460 9 L N 0.559 121.636 121.223 -0.245 0.000 2.093 9 L HA -0.130 4.210 4.340 0.001 0.000 0.208 9 L C 2.211 178.821 176.870 -0.432 0.000 1.085 9 L CA 1.112 55.691 54.840 -0.435 0.000 0.755 9 L CB -0.177 41.563 42.059 -0.532 0.000 0.904 9 L HN -0.059 nan 8.230 nan 0.000 0.435 10 A N -0.173 122.381 122.820 -0.444 0.000 1.898 10 A HA -0.218 4.102 4.320 0.001 0.000 0.216 10 A C 2.274 179.719 177.584 -0.230 0.000 1.181 10 A CA 1.510 53.335 52.037 -0.353 0.000 0.620 10 A CB -0.283 18.504 19.000 -0.355 0.000 0.819 10 A HN 0.353 nan 8.150 nan 0.000 0.442 11 K N 0.136 120.422 120.400 -0.190 0.000 1.965 11 K HA -0.199 4.121 4.320 0.001 0.000 0.214 11 K C 2.228 178.748 176.600 -0.133 0.000 1.046 11 K CA 1.890 58.096 56.287 -0.135 0.000 0.944 11 K CB -0.279 32.162 32.500 -0.097 0.000 0.726 11 K HN 0.652 nan 8.250 nan 0.000 0.441 12 K N 0.658 120.978 120.400 -0.134 0.000 2.113 12 K HA -0.148 4.172 4.320 0.001 0.000 0.208 12 K C 1.855 178.376 176.600 -0.132 0.000 1.047 12 K CA 1.778 57.997 56.287 -0.114 0.000 0.928 12 K CB -0.544 31.898 32.500 -0.097 0.000 0.716 12 K HN -0.076 nan 8.250 nan 0.000 0.446 13 V N 1.814 121.614 119.914 -0.189 0.000 2.407 13 V HA -0.193 3.927 4.120 0.001 0.000 0.248 13 V C 2.398 178.422 176.094 -0.117 0.000 1.055 13 V CA 1.457 63.655 62.300 -0.170 0.000 1.049 13 V CB -0.435 31.259 31.823 -0.215 0.000 0.662 13 V HN 0.319 nan 8.190 nan 0.000 0.455 14 L N -0.380 120.750 121.223 -0.155 0.000 2.093 14 L HA -0.148 4.192 4.340 0.001 0.000 0.208 14 L C 2.251 179.048 176.870 -0.122 0.000 1.085 14 L CA 1.490 56.213 54.840 -0.195 0.000 0.755 14 L CB -0.470 41.479 42.059 -0.183 0.000 0.904 14 L HN 0.397 nan 8.230 nan 0.000 0.435 15 D N -0.336 120.018 120.400 -0.076 0.000 2.178 15 D HA -0.128 4.512 4.640 0.001 0.000 0.217 15 D C 2.062 178.369 176.300 0.012 0.000 0.992 15 D CA 0.950 54.931 54.000 -0.031 0.000 0.895 15 D CB -0.227 40.552 40.800 -0.034 0.000 1.031 15 D HN 0.082 nan 8.370 nan 0.000 0.453 16 E N 0.731 120.930 120.200 -0.002 0.000 2.204 16 E HA 0.097 4.447 4.350 0.001 0.000 0.194 16 E C 0.952 177.561 176.600 0.016 0.000 0.989 16 E CA 0.382 56.795 56.400 0.022 0.000 0.824 16 E CB -0.386 29.316 29.700 0.004 0.000 0.756 16 E HN 0.188 nan 8.360 nan 0.000 0.477 17 G N 2.644 111.438 108.800 -0.011 0.000 2.138 17 G HA2 -0.125 3.836 3.960 0.001 0.000 0.263 17 G HA3 -0.125 3.836 3.960 0.001 0.000 0.263 17 G C -0.255 174.694 174.900 0.082 0.000 1.103 17 G CA 0.051 45.136 45.100 -0.024 0.000 1.014 17 G HN 0.331 nan 8.290 nan 0.000 0.418 18 H N 1.985 121.099 119.070 0.074 0.000 2.548 18 H HA 0.334 4.891 4.556 0.001 0.000 0.331 18 H C -0.164 175.087 175.328 -0.129 0.000 1.093 18 H CA -1.122 54.935 56.048 0.015 0.000 1.367 18 H CB 1.126 30.899 29.762 0.018 0.000 1.455 18 H HN 0.292 nan 8.280 nan 0.000 0.519 19 F N 2.278 122.075 119.950 -0.255 0.000 2.589 19 F HA 0.166 4.693 4.527 0.001 0.000 0.352 19 F C 0.290 175.995 175.800 -0.159 0.000 1.168 19 F CA 0.650 58.385 58.000 -0.442 0.000 1.353 19 F CB 0.523 39.285 39.000 -0.396 0.000 1.116 19 F HN 0.692 nan 8.300 nan 0.000 0.608 20 K N 6.515 126.550 120.400 -0.609 0.000 2.570 20 K HA 0.392 4.713 4.320 0.001 0.000 0.256 20 K C -3.064 173.282 176.600 -0.422 0.000 0.939 20 K CA -1.690 54.440 56.287 -0.261 0.000 0.833 20 K CB 1.983 34.393 32.500 -0.149 0.000 1.318 20 K HN 0.227 nan 8.250 nan 0.000 0.433 21 P HA 0.144 nan 4.420 nan 0.000 0.274 21 P C -1.298 175.933 177.300 -0.116 0.000 1.260 21 P CA -0.012 63.062 63.100 -0.044 0.000 0.793 21 P CB 0.523 32.278 31.700 0.093 0.000 1.048 22 D N -1.764 118.583 120.400 -0.088 0.000 2.759 22 D HA 0.163 4.803 4.640 0.001 0.000 0.321 22 D C 0.760 176.974 176.300 -0.144 0.000 1.267 22 D CA -0.727 53.204 54.000 -0.115 0.000 0.933 22 D CB 0.647 41.372 40.800 -0.125 0.000 1.431 22 D HN 0.161 nan 8.370 nan 0.000 0.504 23 R N -0.352 120.087 120.500 -0.102 0.000 2.094 23 R HA -0.115 4.225 4.340 0.001 0.000 0.239 23 R C 1.422 177.589 176.300 -0.221 0.000 1.137 23 R CA 2.550 58.586 56.100 -0.107 0.000 0.943 23 R CB -0.735 29.560 30.300 -0.008 0.000 0.850 23 R HN 0.729 nan 8.270 nan 0.000 0.433 24 T N -2.757 111.707 114.554 -0.149 0.000 3.092 24 T HA -0.022 4.329 4.350 0.001 0.000 0.374 24 T C 0.740 175.236 174.700 -0.340 0.000 1.190 24 T CA 0.278 62.283 62.100 -0.159 0.000 1.021 24 T CB 0.200 69.029 68.868 -0.065 0.000 1.556 24 T HN 0.479 nan 8.240 nan 0.000 0.540 25 H N -1.318 117.789 119.070 0.062 0.000 2.767 25 H HA 0.339 4.896 4.556 0.001 0.000 0.260 25 H C -0.386 174.993 175.328 0.085 0.000 1.172 25 H CA -0.439 55.649 56.048 0.068 0.000 1.048 25 H CB 0.579 30.372 29.762 0.052 0.000 1.697 25 H HN 0.462 nan 8.280 nan 0.000 0.606 26 T N 0.811 115.451 114.554 0.142 0.000 2.743 26 T HA 0.294 4.644 4.350 0.001 0.000 0.293 26 T C 1.084 175.876 174.700 0.153 0.000 0.945 26 T CA -0.369 61.812 62.100 0.135 0.000 1.030 26 T CB 1.194 70.085 68.868 0.038 0.000 0.912 26 T HN 0.437 nan 8.240 nan 0.000 0.483 27 G N 2.576 111.458 108.800 0.137 0.000 2.699 27 G HA2 0.456 4.416 3.960 0.001 0.000 0.246 27 G HA3 0.456 4.416 3.960 0.001 0.000 0.246 27 G C 0.187 174.936 174.900 -0.251 0.000 1.219 27 G CA -0.324 44.700 45.100 -0.126 0.000 0.866 27 G HN 0.833 nan 8.290 nan 0.000 0.572 28 T N -2.919 111.240 114.554 -0.657 0.000 2.883 28 T HA 0.570 4.921 4.350 0.001 0.000 0.296 28 T C -1.431 172.915 174.700 -0.589 0.000 1.117 28 T CA -0.824 60.996 62.100 -0.466 0.000 1.006 28 T CB 1.775 70.333 68.868 -0.517 0.000 1.191 28 T HN 0.365 nan 8.240 nan 0.000 0.508 29 Y N 0.663 120.779 120.300 -0.307 0.000 2.328 29 Y HA 0.644 5.194 4.550 0.001 0.000 0.337 29 Y C 0.293 176.059 175.900 -0.223 0.000 0.966 29 Y CA -0.298 57.672 58.100 -0.216 0.000 1.136 29 Y CB 2.074 40.455 38.460 -0.133 0.000 1.170 29 Y HN 0.858 nan 8.280 nan 0.000 0.470 30 S N 4.740 120.315 115.700 -0.208 0.000 2.599 30 S HA 0.800 5.271 4.470 0.001 0.000 0.294 30 S C -0.809 173.527 174.600 -0.441 0.000 1.094 30 S CA -0.825 57.251 58.200 -0.207 0.000 0.931 30 S CB 1.701 64.842 63.200 -0.097 0.000 1.093 30 S HN 0.593 nan 8.310 nan 0.000 0.488 31 I N -1.320 119.122 120.570 -0.213 0.000 3.042 31 I HA 0.841 5.011 4.170 0.001 0.000 0.310 31 I C -1.790 174.407 176.117 0.132 0.000 1.117 31 I CA -1.116 60.101 61.300 -0.138 0.000 1.003 31 I CB 2.007 39.915 38.000 -0.154 0.000 1.228 31 I HN 0.572 nan 8.210 nan 0.000 0.443 32 F N 2.176 122.145 119.950 0.031 0.000 2.557 32 F HA 0.762 5.289 4.527 0.001 0.000 0.316 32 F C 0.086 175.936 175.800 0.084 0.000 1.141 32 F CA -0.010 58.032 58.000 0.070 0.000 0.922 32 F CB 1.720 40.781 39.000 0.102 0.000 1.194 32 F HN 1.011 nan 8.300 nan 0.000 0.443 33 G N 4.000 112.550 108.800 -0.417 0.000 3.402 33 G HA2 0.210 4.171 3.960 0.001 0.000 0.686 33 G HA3 0.210 4.171 3.960 0.001 0.000 0.686 33 G C -1.604 173.291 174.900 -0.009 0.000 0.983 33 G CA -0.099 44.829 45.100 -0.287 0.000 0.821 33 G HN 1.586 nan 8.290 nan 0.000 0.500 34 H N 0.392 119.411 119.070 -0.086 0.000 3.057 34 H HA 0.655 5.211 4.556 0.001 0.000 0.308 34 H C -0.951 174.417 175.328 0.067 0.000 1.276 34 H CA -0.170 55.861 56.048 -0.028 0.000 1.325 34 H CB 1.554 31.259 29.762 -0.096 0.000 1.963 34 H HN 0.838 nan 8.280 nan 0.000 0.524 35 Q N 4.347 123.932 119.800 -0.359 0.000 2.345 35 Q HA 0.577 4.918 4.340 0.001 0.000 0.275 35 Q C -1.587 174.267 176.000 -0.244 0.000 1.063 35 Q CA -0.930 54.767 55.803 -0.176 0.000 0.819 35 Q CB 1.953 30.580 28.738 -0.186 0.000 1.356 35 Q HN 0.648 nan 8.270 nan 0.000 0.418 36 M N 2.367 121.905 119.600 -0.104 0.000 2.535 36 M HA 0.551 5.032 4.480 0.001 0.000 0.314 36 M C -0.922 175.178 176.300 -0.333 0.000 1.153 36 M CA -0.740 54.437 55.300 -0.205 0.000 0.924 36 M CB 2.602 35.169 32.600 -0.056 0.000 1.710 36 M HN 0.513 nan 8.290 nan 0.000 0.451 37 R N 1.894 122.114 120.500 -0.467 0.000 2.451 37 R HA 0.544 4.884 4.340 0.001 0.000 0.307 37 R C -2.104 173.950 176.300 -0.410 0.000 0.965 37 R CA -0.286 55.610 56.100 -0.341 0.000 0.865 37 R CB 1.069 31.242 30.300 -0.212 0.000 1.174 37 R HN 0.543 nan 8.270 nan 0.000 0.455 38 F N 2.851 122.795 119.950 -0.010 0.000 2.347 38 F HA 0.186 4.714 4.527 0.001 0.000 0.366 38 F C 0.290 176.139 175.800 0.081 0.000 1.107 38 F CA -0.895 57.144 58.000 0.065 0.000 1.058 38 F CB 1.368 40.452 39.000 0.140 0.000 1.236 38 F HN 0.384 nan 8.300 nan 0.000 0.456 39 D N 4.688 125.217 120.400 0.215 0.000 2.367 39 D HA 0.057 4.698 4.640 0.001 0.000 0.255 39 D C 1.107 177.512 176.300 0.175 0.000 1.300 39 D CA 0.308 54.401 54.000 0.156 0.000 0.959 39 D CB 0.619 41.483 40.800 0.105 0.000 1.064 39 D HN 0.573 nan 8.370 nan 0.000 0.509 40 L N 2.679 124.002 121.223 0.166 0.000 2.549 40 L HA -0.132 4.208 4.340 0.001 0.000 0.230 40 L C 2.083 179.053 176.870 0.165 0.000 1.162 40 L CA 0.725 55.661 54.840 0.160 0.000 0.834 40 L CB -0.455 41.641 42.059 0.061 0.000 0.947 40 L HN 0.351 nan 8.230 nan 0.000 0.452 41 S N -1.443 114.335 115.700 0.131 0.000 2.593 41 S HA 0.035 4.505 4.470 0.001 0.000 0.217 41 S C 1.461 176.133 174.600 0.119 0.000 0.966 41 S CA -0.097 58.177 58.200 0.122 0.000 0.914 41 S CB 0.095 63.352 63.200 0.094 0.000 0.776 41 S HN 0.316 nan 8.310 nan 0.000 0.523 42 K N 0.954 121.430 120.400 0.128 0.000 2.358 42 K HA 0.421 4.742 4.320 0.001 0.000 0.200 42 K C 0.857 177.530 176.600 0.122 0.000 1.030 42 K CA 0.511 56.867 56.287 0.114 0.000 1.097 42 K CB 0.987 33.552 32.500 0.108 0.000 0.862 42 K HN 0.505 nan 8.250 nan 0.000 0.534 43 G N 1.188 110.077 108.800 0.147 0.000 2.369 43 G HA2 0.056 4.017 3.960 0.001 0.000 0.293 43 G HA3 0.056 4.017 3.960 0.001 0.000 0.293 43 G C -2.110 172.901 174.900 0.186 0.000 1.301 43 G CA -1.067 44.121 45.100 0.148 0.000 0.913 43 G HN 0.012 nan 8.290 nan 0.000 0.540 44 F N 2.810 122.762 119.950 0.002 0.000 2.411 44 F HA 0.641 5.168 4.527 0.001 0.000 0.352 44 F C -1.438 174.316 175.800 -0.077 0.000 1.123 44 F CA -2.578 55.394 58.000 -0.048 0.000 1.044 44 F CB 2.197 41.081 39.000 -0.193 0.000 1.135 44 F HN 0.194 nan 8.300 nan 0.000 0.461 45 P HA -0.051 nan 4.420 nan 0.000 0.271 45 P C -0.536 176.447 177.300 -0.528 0.000 1.601 45 P CA 0.286 63.025 63.100 -0.601 0.000 0.856 45 P CB -0.212 30.987 31.700 -0.835 0.000 1.820 46 L N 0.813 121.860 121.223 -0.293 0.000 2.275 46 L HA 0.229 4.569 4.340 0.001 0.000 0.288 46 L C 0.277 177.126 176.870 -0.034 0.000 1.046 46 L CA -0.824 53.909 54.840 -0.177 0.000 0.805 46 L CB 0.648 42.551 42.059 -0.260 0.000 1.193 46 L HN -0.023 nan 8.230 nan 0.000 0.426 47 L N 4.549 125.752 121.223 -0.032 0.000 2.540 47 L HA 0.050 4.390 4.340 0.001 0.000 0.276 47 L C 1.332 178.358 176.870 0.259 0.000 1.212 47 L CA 0.417 55.290 54.840 0.056 0.000 0.893 47 L CB 0.416 42.434 42.059 -0.068 0.000 1.138 47 L HN 0.843 nan 8.230 nan 0.000 0.491 48 T N -3.756 110.933 114.554 0.224 0.000 3.037 48 T HA -0.061 4.289 4.350 0.001 0.000 0.251 48 T C 1.417 176.272 174.700 0.259 0.000 1.079 48 T CA 0.495 62.720 62.100 0.208 0.000 1.067 48 T CB -0.155 68.821 68.868 0.179 0.000 0.948 48 T HN 0.719 nan 8.240 nan 0.000 0.496 49 T N -0.111 114.548 114.554 0.177 0.000 3.148 49 T HA 0.218 4.568 4.350 0.001 0.000 0.253 49 T C 0.314 175.053 174.700 0.066 0.000 1.134 49 T CA -0.219 61.904 62.100 0.039 0.000 1.051 49 T CB -0.563 68.271 68.868 -0.057 0.000 0.959 49 T HN 0.730 nan 8.240 nan 0.000 0.525 50 K N 0.450 120.929 120.400 0.132 0.000 2.578 50 K HA 0.203 4.523 4.320 0.001 0.000 0.263 50 K C -1.271 175.395 176.600 0.111 0.000 0.973 50 K CA -0.791 55.565 56.287 0.115 0.000 0.909 50 K CB 1.200 33.751 32.500 0.084 0.000 1.326 50 K HN -0.021 nan 8.250 nan 0.000 0.440 51 K N 3.863 124.322 120.400 0.099 0.000 2.430 51 K HA 0.069 4.389 4.320 0.001 0.000 0.280 51 K C -0.914 175.761 176.600 0.125 0.000 1.063 51 K CA -0.087 56.273 56.287 0.122 0.000 1.071 51 K CB 0.487 33.028 32.500 0.068 0.000 0.899 51 K HN 0.417 nan 8.250 nan 0.000 0.473 52 V N 7.411 127.431 119.914 0.176 0.000 2.435 52 V HA 0.250 4.371 4.120 0.001 0.000 0.290 52 V C -2.171 173.900 176.094 -0.038 0.000 1.030 52 V CA -2.065 60.212 62.300 -0.039 0.000 0.881 52 V CB 1.460 33.176 31.823 -0.179 0.000 0.983 52 V HN 0.788 nan 8.190 nan 0.000 0.445 53 P HA 0.151 nan 4.420 nan 0.000 0.268 53 P C 0.301 177.553 177.300 -0.080 0.000 1.485 53 P CA -0.123 62.962 63.100 -0.025 0.000 1.102 53 P CB 0.019 31.747 31.700 0.048 0.000 1.501 54 F N 3.180 123.013 119.950 -0.196 0.000 2.365 54 F HA -0.015 4.513 4.527 0.001 0.000 0.300 54 F C 2.060 177.769 175.800 -0.151 0.000 1.090 54 F CA 1.746 59.612 58.000 -0.224 0.000 1.408 54 F CB -0.452 38.383 39.000 -0.276 0.000 1.060 54 F HN 0.286 nan 8.300 nan 0.000 0.534 55 G N 0.539 109.299 108.800 -0.067 0.000 2.418 55 G HA2 -0.219 3.741 3.960 0.001 0.000 0.217 55 G HA3 -0.219 3.741 3.960 0.001 0.000 0.217 55 G C 1.764 176.566 174.900 -0.163 0.000 1.158 55 G CA 0.976 46.004 45.100 -0.119 0.000 0.771 55 G HN 0.418 nan 8.290 nan 0.000 0.545 56 L N -0.022 121.148 121.223 -0.088 0.000 2.141 56 L HA 0.047 4.388 4.340 0.001 0.000 0.209 56 L C 2.776 179.603 176.870 -0.072 0.000 1.094 56 L CA 0.454 55.282 54.840 -0.020 0.000 0.763 56 L CB -0.274 41.873 42.059 0.146 0.000 0.908 56 L HN 0.221 nan 8.230 nan 0.000 0.437 57 I N -0.294 120.159 120.570 -0.196 0.000 2.233 57 I HA -0.252 3.918 4.170 0.001 0.000 0.243 57 I C 2.465 178.355 176.117 -0.379 0.000 1.093 57 I CA 1.211 62.359 61.300 -0.253 0.000 1.380 57 I CB -0.192 37.611 38.000 -0.329 0.000 1.067 57 I HN 0.150 nan 8.210 nan 0.000 0.413 58 K N 1.029 121.092 120.400 -0.561 0.000 1.991 58 K HA -0.182 4.138 4.320 0.001 0.000 0.212 58 K C 2.319 178.743 176.600 -0.294 0.000 1.049 58 K CA 2.149 58.156 56.287 -0.466 0.000 0.932 58 K CB -0.446 31.761 32.500 -0.488 0.000 0.717 58 K HN 0.363 nan 8.250 nan 0.000 0.441 59 S N 1.214 116.757 115.700 -0.261 0.000 2.374 59 S HA -0.295 4.176 4.470 0.001 0.000 0.227 59 S C 2.127 176.642 174.600 -0.140 0.000 1.037 59 S CA 1.763 59.829 58.200 -0.223 0.000 1.024 59 S CB -0.453 62.604 63.200 -0.237 0.000 0.861 59 S HN 0.399 nan 8.310 nan 0.000 0.456 60 E N 0.573 120.655 120.200 -0.197 0.000 2.051 60 E HA -0.142 4.209 4.350 0.001 0.000 0.192 60 E C 2.097 178.305 176.600 -0.654 0.000 0.991 60 E CA 1.183 57.410 56.400 -0.290 0.000 0.799 60 E CB -0.218 29.373 29.700 -0.182 0.000 0.748 60 E HN 0.464 nan 8.360 nan 0.000 0.449 61 L N 1.118 122.031 121.223 -0.517 0.000 2.083 61 L HA -0.137 4.204 4.340 0.001 0.000 0.209 61 L C 2.117 178.825 176.870 -0.269 0.000 1.083 61 L CA 1.435 56.012 54.840 -0.438 0.000 0.752 61 L CB -0.425 41.486 42.059 -0.247 0.000 0.899 61 L HN 0.230 nan 8.230 nan 0.000 0.433 62 L N -2.430 118.645 121.223 -0.248 0.000 2.056 62 L HA -0.229 4.111 4.340 0.001 0.000 0.207 62 L C 2.381 178.905 176.870 -0.578 0.000 1.078 62 L CA 1.424 56.061 54.840 -0.338 0.000 0.749 62 L CB -0.903 41.016 42.059 -0.234 0.000 0.901 62 L HN 0.460 nan 8.230 nan 0.000 0.433 63 W N 0.764 121.706 121.300 -0.596 0.000 2.325 63 W HA -0.256 4.404 4.660 0.001 0.000 0.299 63 W C 2.259 178.584 176.519 -0.323 0.000 1.215 63 W CA 1.381 58.358 57.345 -0.612 0.000 1.244 63 W CB -0.282 28.991 29.460 -0.311 0.000 1.140 63 W HN 0.018 nan 8.180 nan 0.000 0.523 64 F N -0.097 119.649 119.950 -0.338 0.000 2.098 64 F HA -0.098 4.429 4.527 0.001 0.000 0.294 64 F C 2.295 177.930 175.800 -0.274 0.000 1.107 64 F CA 1.060 58.760 58.000 -0.500 0.000 1.234 64 F CB -1.555 37.075 39.000 -0.617 0.000 1.002 64 F HN -0.210 nan 8.300 nan 0.000 0.472 65 L N -0.682 120.608 121.223 0.112 0.000 2.450 65 L HA -0.204 4.136 4.340 0.001 0.000 0.224 65 L C 1.618 178.552 176.870 0.107 0.000 1.149 65 L CA 0.940 55.924 54.840 0.240 0.000 0.816 65 L CB -0.762 41.511 42.059 0.358 0.000 0.932 65 L HN 0.214 nan 8.230 nan 0.000 0.449 66 H N -0.212 118.752 119.070 -0.178 0.000 2.539 66 H HA 0.207 4.764 4.556 0.001 0.000 0.269 66 H C 1.740 176.874 175.328 -0.324 0.000 0.980 66 H CA -0.016 55.870 56.048 -0.270 0.000 1.152 66 H CB 0.068 29.638 29.762 -0.319 0.000 1.407 66 H HN 0.294 nan 8.280 nan 0.000 0.564 67 G N 1.007 109.676 108.800 -0.219 0.000 2.180 67 G HA2 -0.313 3.647 3.960 0.001 0.000 0.263 67 G HA3 -0.313 3.647 3.960 0.001 0.000 0.263 67 G C 0.120 174.822 174.900 -0.329 0.000 0.989 67 G CA 0.619 45.562 45.100 -0.262 0.000 0.692 67 G HN 0.468 nan 8.290 nan 0.000 0.526 68 D N -0.002 120.142 120.400 -0.427 0.000 2.345 68 D HA 0.540 5.181 4.640 0.001 0.000 0.247 68 D C 1.629 177.411 176.300 -0.862 0.000 1.108 68 D CA 0.710 54.413 54.000 -0.496 0.000 0.894 68 D CB 0.885 41.436 40.800 -0.414 0.000 1.203 68 D HN 0.325 nan 8.370 nan 0.000 0.430 69 T N -0.376 113.885 114.554 -0.488 0.000 3.144 69 T HA 0.176 4.527 4.350 0.001 0.000 0.290 69 T C 0.413 175.189 174.700 0.126 0.000 0.966 69 T CA -0.672 61.154 62.100 -0.456 0.000 0.907 69 T CB -0.117 68.569 68.868 -0.304 0.000 1.152 69 T HN 0.224 nan 8.240 nan 0.000 0.532 70 N N 1.179 120.096 118.700 0.361 0.000 2.456 70 N HA 0.417 5.158 4.740 0.001 0.000 0.288 70 N C 0.586 176.426 175.510 0.551 0.000 1.059 70 N CA -0.439 52.861 53.050 0.417 0.000 0.946 70 N CB 1.488 40.115 38.487 0.233 0.000 1.150 70 N HN 0.142 nan 8.380 nan 0.000 0.479 71 I N 2.680 123.423 120.570 0.289 0.000 3.001 71 I HA -0.111 4.059 4.170 0.001 0.000 0.268 71 I C 2.466 178.558 176.117 -0.041 0.000 1.267 71 I CA 0.366 61.689 61.300 0.039 0.000 1.472 71 I CB -0.026 38.050 38.000 0.127 0.000 1.089 71 I HN 0.562 nan 8.210 nan 0.000 0.468 72 R N 0.813 121.338 120.500 0.042 0.000 2.081 72 R HA -0.253 4.087 4.340 0.001 0.000 0.235 72 R C 2.359 178.658 176.300 -0.001 0.000 1.131 72 R CA 1.849 57.940 56.100 -0.016 0.000 0.960 72 R CB -0.437 29.872 30.300 0.016 0.000 0.856 72 R HN 0.300 nan 8.270 nan 0.000 0.436 73 F N 1.273 121.207 119.950 -0.026 0.000 2.126 73 F HA -0.180 4.348 4.527 0.001 0.000 0.299 73 F C 1.799 177.568 175.800 -0.052 0.000 1.096 73 F CA 1.506 59.524 58.000 0.029 0.000 1.255 73 F CB -0.144 38.965 39.000 0.181 0.000 0.997 73 F HN -0.002 nan 8.300 nan 0.000 0.479 74 L N -0.285 120.795 121.223 -0.239 0.000 2.027 74 L HA -0.227 4.113 4.340 0.001 0.000 0.206 74 L C 2.485 179.162 176.870 -0.321 0.000 1.074 74 L CA 1.225 55.844 54.840 -0.368 0.000 0.745 74 L CB -0.836 40.902 42.059 -0.535 0.000 0.898 74 L HN 0.210 nan 8.230 nan 0.000 0.433 75 L N -0.653 120.371 121.223 -0.332 0.000 2.079 75 L HA -0.261 4.079 4.340 0.001 0.000 0.210 75 L C 2.600 179.289 176.870 -0.301 0.000 1.081 75 L CA 1.197 55.814 54.840 -0.371 0.000 0.752 75 L CB -0.467 41.399 42.059 -0.323 0.000 0.896 75 L HN 0.317 nan 8.230 nan 0.000 0.433 76 Q N -0.615 118.997 119.800 -0.313 0.000 2.297 76 Q HA -0.198 4.142 4.340 0.001 0.000 0.208 76 Q C 0.768 176.414 176.000 -0.590 0.000 0.981 76 Q CA 1.333 56.896 55.803 -0.401 0.000 0.876 76 Q CB 0.112 28.608 28.738 -0.402 0.000 0.921 76 Q HN 0.571 nan 8.270 nan 0.000 0.446 77 H N -1.164 117.677 119.070 -0.382 0.000 2.469 77 H HA 0.335 4.891 4.556 0.001 0.000 0.286 77 H C -0.395 174.806 175.328 -0.212 0.000 1.106 77 H CA -0.212 55.642 56.048 -0.323 0.000 1.055 77 H CB 0.438 29.938 29.762 -0.437 0.000 1.618 77 H HN 0.110 nan 8.280 nan 0.000 0.559 78 R N -0.463 119.964 120.500 -0.121 0.000 3.946 78 R HA -0.203 4.138 4.340 0.001 0.000 0.329 78 R C -0.270 176.051 176.300 0.034 0.000 1.209 78 R CA 0.471 56.558 56.100 -0.022 0.000 0.909 78 R CB -1.874 28.429 30.300 0.004 0.000 1.355 78 R HN 0.294 nan 8.270 nan 0.000 0.539 79 N N 0.836 119.479 118.700 -0.094 0.000 2.434 79 N HA 0.098 4.838 4.740 0.001 0.000 0.272 79 N C 0.129 175.536 175.510 -0.172 0.000 1.040 79 N CA -0.029 52.985 53.050 -0.060 0.000 0.956 79 N CB 0.617 39.048 38.487 -0.094 0.000 1.108 79 N HN 0.224 nan 8.380 nan 0.000 0.481 80 H N 3.934 122.991 119.070 -0.023 0.000 2.662 80 H HA 0.229 4.785 4.556 0.001 0.000 0.268 80 H C 1.304 176.642 175.328 0.017 0.000 1.152 80 H CA -0.074 55.971 56.048 -0.004 0.000 1.072 80 H CB 1.001 30.745 29.762 -0.029 0.000 1.660 80 H HN 0.533 nan 8.280 nan 0.000 0.584 81 I N -0.528 120.086 120.570 0.074 0.000 2.264 81 I HA -0.253 3.917 4.170 0.001 0.000 0.248 81 I C 1.210 177.257 176.117 -0.117 0.000 1.111 81 I CA 1.728 62.983 61.300 -0.074 0.000 1.382 81 I CB -0.073 37.820 38.000 -0.179 0.000 1.060 81 I HN 0.275 nan 8.210 nan 0.000 0.418 82 W N 0.558 121.967 121.300 0.182 0.000 3.220 82 W HA 0.121 4.781 4.660 0.001 0.000 0.328 82 W C 1.589 178.333 176.519 0.375 0.000 1.205 82 W CA -0.443 57.124 57.345 0.370 0.000 1.773 82 W CB -0.370 29.247 29.460 0.261 0.000 1.086 82 W HN 0.017 nan 8.180 nan 0.000 0.622 83 D N 0.915 121.547 120.400 0.386 0.000 2.103 83 D HA -0.298 4.342 4.640 0.001 0.000 0.190 83 D C 1.932 178.434 176.300 0.335 0.000 0.997 83 D CA 2.045 56.251 54.000 0.343 0.000 0.833 83 D CB -0.420 40.532 40.800 0.254 0.000 0.961 83 D HN 0.243 nan 8.370 nan 0.000 0.447 84 E N -0.375 119.949 120.200 0.206 0.000 2.108 84 E HA -0.252 4.098 4.350 0.001 0.000 0.203 84 E C 1.975 178.637 176.600 0.103 0.000 1.022 84 E CA 1.601 58.079 56.400 0.129 0.000 0.823 84 E CB -0.269 29.313 29.700 -0.196 0.000 0.744 84 E HN 0.476 nan 8.360 nan 0.000 0.456 85 W N 0.280 121.800 121.300 0.367 0.000 2.379 85 W HA -0.044 4.617 4.660 0.001 0.000 0.307 85 W C 2.699 179.403 176.519 0.308 0.000 1.200 85 W CA 0.902 58.453 57.345 0.343 0.000 1.297 85 W CB -0.571 29.130 29.460 0.402 0.000 1.140 85 W HN 0.173 nan 8.180 nan 0.000 0.507 86 A N -0.306 122.838 122.820 0.540 0.000 1.930 86 A HA -0.175 4.145 4.320 0.001 0.000 0.217 86 A C 1.807 179.524 177.584 0.221 0.000 1.175 86 A CA 1.304 53.603 52.037 0.437 0.000 0.627 86 A CB -1.169 18.164 19.000 0.556 0.000 0.815 86 A HN 0.305 nan 8.150 nan 0.000 0.443 87 F N 1.267 121.124 119.950 -0.156 0.000 2.095 87 F HA -0.160 4.368 4.527 0.001 0.000 0.298 87 F C 2.161 177.791 175.800 -0.284 0.000 1.104 87 F CA 2.016 59.675 58.000 -0.570 0.000 1.232 87 F CB -0.521 38.218 39.000 -0.436 0.000 0.987 87 F HN 0.399 nan 8.300 nan 0.000 0.475 88 E N 0.102 120.258 120.200 -0.072 0.000 2.097 88 E HA -0.285 4.065 4.350 0.001 0.000 0.196 88 E C 2.172 178.717 176.600 -0.092 0.000 1.000 88 E CA 1.830 58.197 56.400 -0.056 0.000 0.804 88 E CB -0.251 29.585 29.700 0.227 0.000 0.740 88 E HN 0.453 nan 8.360 nan 0.000 0.454 89 K N 0.024 120.455 120.400 0.051 0.000 2.026 89 K HA -0.190 4.130 4.320 0.001 0.000 0.208 89 K C 1.850 178.525 176.600 0.125 0.000 1.048 89 K CA 1.418 57.778 56.287 0.120 0.000 0.929 89 K CB -0.304 32.326 32.500 0.216 0.000 0.713 89 K HN 0.193 nan 8.250 nan 0.000 0.439 90 W N 1.618 122.823 121.300 -0.158 0.000 2.315 90 W HA -0.255 4.406 4.660 0.001 0.000 0.323 90 W C 1.744 177.967 176.519 -0.493 0.000 1.233 90 W CA 1.210 58.336 57.345 -0.365 0.000 1.267 90 W CB -0.832 28.293 29.460 -0.558 0.000 1.160 90 W HN -0.225 nan 8.180 nan 0.000 0.474 91 V N 1.641 121.017 119.914 -0.896 0.000 2.546 91 V HA -0.286 3.834 4.120 0.001 0.000 0.254 91 V C 2.132 177.928 176.094 -0.497 0.000 1.076 91 V CA 2.127 63.730 62.300 -1.162 0.000 1.087 91 V CB -0.787 30.255 31.823 -1.302 0.000 0.674 91 V HN 0.074 nan 8.190 nan 0.000 0.470 92 K N 0.713 120.944 120.400 -0.281 0.000 2.458 92 K HA 0.167 4.488 4.320 0.001 0.000 0.194 92 K C 0.847 177.422 176.600 -0.042 0.000 1.024 92 K CA 0.262 56.484 56.287 -0.107 0.000 1.108 92 K CB 0.090 32.566 32.500 -0.040 0.000 0.846 92 K HN 0.658 nan 8.250 nan 0.000 0.518 93 S N 0.499 116.170 115.700 -0.048 0.000 2.638 93 S HA 0.169 4.639 4.470 0.001 0.000 0.298 93 S C 0.703 175.293 174.600 -0.017 0.000 1.111 93 S CA -0.593 57.628 58.200 0.035 0.000 1.027 93 S CB 1.752 65.069 63.200 0.196 0.000 1.064 93 S HN 0.110 nan 8.310 nan 0.000 0.525 94 D N 0.582 120.998 120.400 0.026 0.000 2.280 94 D HA -0.210 4.431 4.640 0.001 0.000 0.206 94 D C 1.188 177.423 176.300 -0.108 0.000 0.988 94 D CA 1.400 55.409 54.000 0.015 0.000 0.886 94 D CB -0.342 40.506 40.800 0.080 0.000 0.914 94 D HN 0.755 nan 8.370 nan 0.000 0.473 95 E N -1.133 119.019 120.200 -0.081 0.000 2.158 95 E HA -0.115 4.235 4.350 0.001 0.000 0.191 95 E C 0.009 176.300 176.600 -0.515 0.000 0.982 95 E CA 0.082 56.394 56.400 -0.147 0.000 0.823 95 E CB -0.107 29.720 29.700 0.212 0.000 0.766 95 E HN 0.361 nan 8.360 nan 0.000 0.468 96 Y N 1.450 121.348 120.300 -0.668 0.000 2.569 96 Y HA -0.053 4.497 4.550 0.001 0.000 0.332 96 Y C -0.384 175.100 175.900 -0.693 0.000 1.120 96 Y CA 0.415 58.044 58.100 -0.784 0.000 1.416 96 Y CB 0.080 37.978 38.460 -0.937 0.000 1.210 96 Y HN -0.024 nan 8.280 nan 0.000 0.528 97 H N 3.996 122.671 119.070 -0.659 0.000 2.716 97 H HA 0.383 4.939 4.556 0.001 0.000 0.230 97 H C 0.480 175.429 175.328 -0.632 0.000 1.401 97 H CA -0.174 55.563 56.048 -0.519 0.000 1.168 97 H CB 0.339 29.971 29.762 -0.217 0.000 1.935 97 H HN 0.808 nan 8.280 nan 0.000 0.538 98 G N 0.555 108.667 108.800 -1.147 0.000 3.122 98 G HA2 0.397 4.358 3.960 0.001 0.000 0.180 98 G HA3 0.397 4.358 3.960 0.001 0.000 0.180 98 G C -1.952 172.733 174.900 -0.358 0.000 1.279 98 G CA -1.190 43.513 45.100 -0.662 0.000 0.987 98 G HN 0.063 nan 8.290 nan 0.000 0.589 99 P HA 0.171 nan 4.420 nan 0.000 0.296 99 P C -0.454 176.931 177.300 0.140 0.000 1.295 99 P CA -0.267 62.880 63.100 0.079 0.000 0.754 99 P CB 0.278 32.093 31.700 0.190 0.000 1.311 100 D N -0.467 120.052 120.400 0.198 0.000 3.032 100 D HA 0.005 4.646 4.640 0.001 0.000 0.241 100 D C -0.056 176.445 176.300 0.336 0.000 1.196 100 D CA 0.137 54.243 54.000 0.177 0.000 0.927 100 D CB -0.872 39.956 40.800 0.048 0.000 1.129 100 D HN 0.022 nan 8.370 nan 0.000 0.458 101 M N 1.047 120.869 119.600 0.371 0.000 3.442 101 M HA 0.096 4.576 4.480 0.001 0.000 0.232 101 M C 0.153 176.581 176.300 0.215 0.000 1.508 101 M CA 0.310 55.819 55.300 0.348 0.000 1.647 101 M CB -0.834 31.787 32.600 0.035 0.000 1.126 101 M HN 0.022 nan 8.290 nan 0.000 0.557 102 T N 1.413 116.137 114.554 0.284 0.000 2.847 102 T HA 0.315 4.665 4.350 0.001 0.000 0.291 102 T C -0.187 174.643 174.700 0.217 0.000 0.998 102 T CA -0.292 61.926 62.100 0.197 0.000 0.967 102 T CB 0.541 69.463 68.868 0.090 0.000 0.954 102 T HN 0.644 nan 8.240 nan 0.000 0.441 103 D N 3.190 123.741 120.400 0.252 0.000 2.870 103 D HA -0.193 4.448 4.640 0.001 0.000 0.228 103 D C 0.896 177.243 176.300 0.079 0.000 1.147 103 D CA 1.125 55.175 54.000 0.083 0.000 0.757 103 D CB -1.676 39.130 40.800 0.010 0.000 1.091 103 D HN 0.625 nan 8.370 nan 0.000 0.429 104 F N 0.015 120.022 119.950 0.095 0.000 2.015 104 F HA -0.119 4.409 4.527 0.001 0.000 0.297 104 F C 2.519 178.289 175.800 -0.050 0.000 1.141 104 F CA 1.691 59.783 58.000 0.154 0.000 1.192 104 F CB -1.520 37.513 39.000 0.055 0.000 0.957 104 F HN 0.046 nan 8.300 nan 0.000 0.491 105 G N -0.299 107.972 108.800 -0.881 0.000 2.703 105 G HA2 -0.467 3.494 3.960 0.001 0.000 0.222 105 G HA3 -0.467 3.494 3.960 0.001 0.000 0.222 105 G C 1.546 176.291 174.900 -0.259 0.000 1.183 105 G CA 1.950 46.695 45.100 -0.593 0.000 0.775 105 G HN 0.679 nan 8.290 nan 0.000 0.615 106 H N 0.603 119.523 119.070 -0.251 0.000 2.321 106 H HA 0.052 4.608 4.556 0.001 0.000 0.300 106 H C 2.923 178.215 175.328 -0.061 0.000 1.087 106 H CA 1.685 57.655 56.048 -0.131 0.000 1.319 106 H CB 0.042 29.738 29.762 -0.109 0.000 1.379 106 H HN 0.335 nan 8.280 nan 0.000 0.501 107 R N -0.287 120.296 120.500 0.139 0.000 2.120 107 R HA -0.076 4.265 4.340 0.001 0.000 0.234 107 R C 2.415 178.840 176.300 0.210 0.000 1.123 107 R CA 1.189 57.384 56.100 0.158 0.000 0.975 107 R CB -0.151 30.214 30.300 0.109 0.000 0.866 107 R HN 0.245 nan 8.270 nan 0.000 0.446 108 S N 1.830 117.604 115.700 0.125 0.000 2.359 108 S HA -0.197 4.273 4.470 0.001 0.000 0.224 108 S C 1.890 176.494 174.600 0.007 0.000 1.035 108 S CA 1.392 59.589 58.200 -0.005 0.000 1.018 108 S CB -0.178 62.861 63.200 -0.268 0.000 0.876 108 S HN 0.425 nan 8.310 nan 0.000 0.448 109 Q N 0.433 120.211 119.800 -0.036 0.000 2.297 109 Q HA 0.033 4.373 4.340 0.001 0.000 0.204 109 Q C 2.069 178.057 176.000 -0.020 0.000 0.962 109 Q CA 0.583 56.362 55.803 -0.040 0.000 0.879 109 Q CB -0.001 28.670 28.738 -0.112 0.000 0.947 109 Q HN 0.326 nan 8.270 nan 0.000 0.462 110 K N 0.856 121.258 120.400 0.005 0.000 1.973 110 K HA -0.023 4.298 4.320 0.001 0.000 0.210 110 K C -0.063 176.563 176.600 0.042 0.000 1.045 110 K CA 1.145 57.450 56.287 0.030 0.000 0.937 110 K CB 0.049 32.586 32.500 0.061 0.000 0.721 110 K HN 0.146 nan 8.250 nan 0.000 0.438 111 D N -1.249 119.191 120.400 0.068 0.000 2.671 111 D HA 0.125 4.765 4.640 0.001 0.000 0.232 111 D C -1.841 174.512 176.300 0.089 0.000 1.114 111 D CA -1.469 52.572 54.000 0.068 0.000 0.858 111 D CB 2.519 43.352 40.800 0.056 0.000 1.544 111 D HN -0.154 nan 8.370 nan 0.000 0.471 112 P HA -0.295 nan 4.420 nan 0.000 0.216 112 P C 1.175 178.522 177.300 0.077 0.000 1.157 112 P CA 1.272 64.409 63.100 0.063 0.000 0.880 112 P CB 0.417 32.148 31.700 0.051 0.000 0.791 113 E N -0.477 119.781 120.200 0.096 0.000 2.048 113 E HA -0.228 4.122 4.350 0.001 0.000 0.202 113 E C 2.003 178.714 176.600 0.185 0.000 1.021 113 E CA 1.346 57.818 56.400 0.120 0.000 0.825 113 E CB -0.813 28.956 29.700 0.113 0.000 0.756 113 E HN 0.092 nan 8.360 nan 0.000 0.454 114 F N 1.299 121.258 119.950 0.016 0.000 2.134 114 F HA -0.026 4.501 4.527 0.001 0.000 0.299 114 F C 2.491 178.290 175.800 -0.002 0.000 1.097 114 F CA 1.284 59.300 58.000 0.026 0.000 1.264 114 F CB -0.956 38.058 39.000 0.023 0.000 1.001 114 F HN 0.147 nan 8.300 nan 0.000 0.479 115 A N -0.130 122.685 122.820 -0.008 0.000 1.997 115 A HA -0.170 4.150 4.320 0.001 0.000 0.221 115 A C 2.396 179.713 177.584 -0.445 0.000 1.172 115 A CA 2.182 54.074 52.037 -0.242 0.000 0.645 115 A CB -1.369 17.578 19.000 -0.088 0.000 0.813 115 A HN 0.436 nan 8.150 nan 0.000 0.454 116 A N -0.944 121.786 122.820 -0.150 0.000 1.878 116 A HA 0.179 4.499 4.320 0.001 0.000 0.213 116 A C 2.182 179.727 177.584 -0.064 0.000 1.192 116 A CA 1.257 53.259 52.037 -0.058 0.000 0.619 116 A CB -0.866 18.148 19.000 0.024 0.000 0.837 116 A HN 0.378 nan 8.150 nan 0.000 0.446 117 V N -0.654 119.234 119.914 -0.044 0.000 2.252 117 V HA -0.337 3.784 4.120 0.001 0.000 0.249 117 V C 2.446 178.484 176.094 -0.094 0.000 1.056 117 V CA 2.404 64.695 62.300 -0.016 0.000 1.022 117 V CB -1.227 30.651 31.823 0.092 0.000 0.641 117 V HN 0.724 nan 8.190 nan 0.000 0.445 118 Y N 1.105 121.129 120.300 -0.461 0.000 2.165 118 Y HA -0.296 4.254 4.550 0.001 0.000 0.286 118 Y C 2.509 178.295 175.900 -0.190 0.000 1.155 118 Y CA 2.138 59.972 58.100 -0.444 0.000 1.164 118 Y CB -0.745 37.304 38.460 -0.685 0.000 0.978 118 Y HN 0.447 nan 8.280 nan 0.000 0.513 119 H N -0.685 118.191 119.070 -0.324 0.000 2.423 119 H HA -0.108 4.448 4.556 0.001 0.000 0.297 119 H C 1.894 177.061 175.328 -0.267 0.000 1.075 119 H CA 0.723 56.541 56.048 -0.383 0.000 1.342 119 H CB 0.282 29.933 29.762 -0.184 0.000 1.395 119 H HN 0.368 nan 8.280 nan 0.000 0.530 120 E N 0.837 121.015 120.200 -0.037 0.000 2.046 120 E HA -0.152 4.199 4.350 0.001 0.000 0.190 120 E C 2.137 178.737 176.600 -0.000 0.000 0.982 120 E CA 0.766 57.161 56.400 -0.009 0.000 0.800 120 E CB -0.096 29.619 29.700 0.025 0.000 0.756 120 E HN 0.426 nan 8.360 nan 0.000 0.449 121 E N 0.566 120.776 120.200 0.016 0.000 2.077 121 E HA -0.118 4.233 4.350 0.001 0.000 0.193 121 E C 1.954 178.607 176.600 0.089 0.000 0.989 121 E CA 0.812 57.303 56.400 0.152 0.000 0.800 121 E CB -0.114 29.738 29.700 0.253 0.000 0.746 121 E HN 0.028 nan 8.360 nan 0.000 0.452 122 M N 0.018 119.430 119.600 -0.314 0.000 2.067 122 M HA -0.108 4.373 4.480 0.001 0.000 0.260 122 M C 2.226 178.416 176.300 -0.185 0.000 1.069 122 M CA 1.787 56.722 55.300 -0.608 0.000 1.117 122 M CB -1.123 30.907 32.600 -0.949 0.000 1.334 122 M HN 0.254 nan 8.290 nan 0.000 0.407 123 A N 0.376 123.105 122.820 -0.151 0.000 1.917 123 A HA -0.224 4.096 4.320 0.001 0.000 0.219 123 A C 2.135 179.704 177.584 -0.026 0.000 1.182 123 A CA 1.786 53.779 52.037 -0.073 0.000 0.633 123 A CB -0.577 18.379 19.000 -0.073 0.000 0.819 123 A HN 0.394 nan 8.150 nan 0.000 0.448 124 K N -1.084 119.327 120.400 0.019 0.000 2.032 124 K HA -0.161 4.159 4.320 0.001 0.000 0.209 124 K C 1.773 178.333 176.600 -0.066 0.000 1.048 124 K CA 1.579 57.880 56.287 0.024 0.000 0.927 124 K CB -0.899 31.682 32.500 0.135 0.000 0.712 124 K HN 0.584 nan 8.250 nan 0.000 0.441 125 F N 3.104 122.945 119.950 -0.182 0.000 2.091 125 F HA -0.245 4.282 4.527 0.001 0.000 0.299 125 F C 1.713 177.379 175.800 -0.224 0.000 1.103 125 F CA 1.774 59.523 58.000 -0.419 0.000 1.228 125 F CB -0.293 38.582 39.000 -0.208 0.000 0.984 125 F HN 0.036 nan 8.300 nan 0.000 0.477 126 D N 0.271 120.545 120.400 -0.211 0.000 2.123 126 D HA -0.220 4.420 4.640 0.001 0.000 0.196 126 D C 1.877 178.012 176.300 -0.276 0.000 0.992 126 D CA 1.747 55.587 54.000 -0.267 0.000 0.833 126 D CB -0.702 40.076 40.800 -0.036 0.000 0.954 126 D HN 0.448 nan 8.370 nan 0.000 0.455 127 D N 0.241 120.530 120.400 -0.185 0.000 2.104 127 D HA -0.124 4.517 4.640 0.001 0.000 0.194 127 D C 2.087 178.308 176.300 -0.131 0.000 0.994 127 D CA 0.972 54.919 54.000 -0.087 0.000 0.830 127 D CB 0.145 40.921 40.800 -0.041 0.000 0.959 127 D HN -0.005 nan 8.370 nan 0.000 0.452 128 R N -0.367 119.927 120.500 -0.344 0.000 2.075 128 R HA -0.070 4.270 4.340 0.001 0.000 0.232 128 R C 2.361 178.513 176.300 -0.247 0.000 1.126 128 R CA 1.055 56.882 56.100 -0.455 0.000 0.963 128 R CB -0.345 29.241 30.300 -1.190 0.000 0.858 128 R HN 0.166 nan 8.270 nan 0.000 0.435 129 V N 1.369 121.126 119.914 -0.262 0.000 2.568 129 V HA -0.235 3.886 4.120 0.001 0.000 0.253 129 V C 2.197 178.174 176.094 -0.195 0.000 1.072 129 V CA 1.496 63.706 62.300 -0.150 0.000 1.084 129 V CB -0.361 31.237 31.823 -0.374 0.000 0.676 129 V HN 0.319 nan 8.190 nan 0.000 0.469 130 L N -1.267 119.763 121.223 -0.322 0.000 2.209 130 L HA -0.038 4.302 4.340 0.001 0.000 0.207 130 L C 2.213 178.673 176.870 -0.684 0.000 1.094 130 L CA 1.420 55.942 54.840 -0.530 0.000 0.790 130 L CB -0.194 41.433 42.059 -0.719 0.000 0.932 130 L HN 0.470 nan 8.230 nan 0.000 0.447 131 H N -3.852 115.167 119.070 -0.084 0.000 2.926 131 H HA 0.108 4.664 4.556 0.001 0.000 0.249 131 H C 0.398 175.703 175.328 -0.038 0.000 0.963 131 H CA -0.354 55.657 56.048 -0.061 0.000 1.158 131 H CB 0.545 30.263 29.762 -0.073 0.000 1.445 131 H HN -0.051 nan 8.280 nan 0.000 0.452 132 D N 1.795 122.224 120.400 0.048 0.000 2.508 132 D HA -0.047 4.593 4.640 0.001 0.000 0.224 132 D C 0.443 176.804 176.300 0.102 0.000 1.171 132 D CA 0.152 54.188 54.000 0.061 0.000 1.006 132 D CB 0.195 41.005 40.800 0.015 0.000 1.073 132 D HN 0.311 nan 8.370 nan 0.000 0.513 133 D N 2.404 122.846 120.400 0.070 0.000 2.200 133 D HA -0.271 4.369 4.640 0.001 0.000 0.192 133 D C 1.753 178.097 176.300 0.073 0.000 1.008 133 D CA 2.054 56.089 54.000 0.058 0.000 0.872 133 D CB 0.384 41.210 40.800 0.044 0.000 0.923 133 D HN 0.455 nan 8.370 nan 0.000 0.447 134 A N -1.087 121.792 122.820 0.098 0.000 1.970 134 A HA -0.024 4.297 4.320 0.001 0.000 0.216 134 A C 1.998 179.659 177.584 0.128 0.000 1.170 134 A CA 0.725 52.818 52.037 0.094 0.000 0.645 134 A CB -0.847 18.212 19.000 0.098 0.000 0.816 134 A HN 0.428 nan 8.150 nan 0.000 0.447 135 F N 1.119 121.091 119.950 0.036 0.000 2.113 135 F HA -0.032 4.495 4.527 0.001 0.000 0.297 135 F C 2.509 178.330 175.800 0.034 0.000 1.103 135 F CA 1.161 59.211 58.000 0.083 0.000 1.248 135 F CB -0.366 38.655 39.000 0.035 0.000 0.999 135 F HN 0.244 nan 8.300 nan 0.000 0.475 136 A N 0.432 123.331 122.820 0.131 0.000 1.948 136 A HA -0.180 4.140 4.320 0.001 0.000 0.220 136 A C 2.371 179.929 177.584 -0.042 0.000 1.177 136 A CA 2.010 54.054 52.037 0.012 0.000 0.636 136 A CB -1.576 17.438 19.000 0.024 0.000 0.815 136 A HN 0.519 nan 8.150 nan 0.000 0.449 137 A N -0.855 121.941 122.820 -0.039 0.000 1.968 137 A HA -0.077 4.243 4.320 0.001 0.000 0.217 137 A C 2.148 179.648 177.584 -0.141 0.000 1.169 137 A CA 1.617 53.618 52.037 -0.060 0.000 0.638 137 A CB -0.255 18.724 19.000 -0.035 0.000 0.812 137 A HN 0.531 nan 8.150 nan 0.000 0.446 138 K N -1.560 118.683 120.400 -0.262 0.000 2.029 138 K HA -0.008 4.313 4.320 0.001 0.000 0.205 138 K C 1.367 177.605 176.600 -0.604 0.000 1.042 138 K CA 1.482 57.465 56.287 -0.508 0.000 0.949 138 K CB -0.229 31.782 32.500 -0.815 0.000 0.740 138 K HN 0.596 nan 8.250 nan 0.000 0.442 139 Y N -0.615 119.485 120.300 -0.334 0.000 2.458 139 Y HA 0.186 4.737 4.550 0.001 0.000 0.256 139 Y C 1.911 177.811 175.900 -0.000 0.000 1.159 139 Y CA 0.050 58.030 58.100 -0.200 0.000 1.261 139 Y CB 0.411 38.619 38.460 -0.419 0.000 1.119 139 Y HN 0.128 nan 8.280 nan 0.000 0.524 140 G N -1.043 107.770 108.800 0.022 0.000 2.796 140 G HA2 -0.082 3.879 3.960 0.001 0.000 0.210 140 G HA3 -0.082 3.879 3.960 0.001 0.000 0.210 140 G C -0.279 174.711 174.900 0.150 0.000 1.146 140 G CA -0.009 45.154 45.100 0.105 0.000 0.779 140 G HN 0.138 nan 8.290 nan 0.000 0.535 141 D N 0.784 121.237 120.400 0.089 0.000 2.365 141 D HA 0.235 4.875 4.640 0.001 0.000 0.237 141 D C 1.650 178.013 176.300 0.104 0.000 1.190 141 D CA -0.389 53.665 54.000 0.091 0.000 0.867 141 D CB 0.808 41.620 40.800 0.021 0.000 1.050 141 D HN 0.003 nan 8.370 nan 0.000 0.491 142 L N 3.326 124.640 121.223 0.152 0.000 2.265 142 L HA 0.042 4.382 4.340 0.001 0.000 0.215 142 L C 1.981 178.865 176.870 0.023 0.000 1.117 142 L CA 0.782 55.704 54.840 0.136 0.000 0.782 142 L CB -0.730 41.436 42.059 0.178 0.000 0.914 142 L HN 0.775 nan 8.230 nan 0.000 0.441 143 G N 0.577 109.358 108.800 -0.031 0.000 4.163 143 G HA2 -0.341 3.619 3.960 0.001 0.000 0.300 143 G HA3 -0.341 3.619 3.960 0.001 0.000 0.300 143 G C 0.229 175.046 174.900 -0.139 0.000 1.488 143 G CA 0.033 45.088 45.100 -0.074 0.000 1.052 143 G HN 0.150 nan 8.290 nan 0.000 0.687 144 L N 1.357 122.484 121.223 -0.160 0.000 2.512 144 L HA 0.665 5.005 4.340 0.001 0.000 0.247 144 L C 0.499 177.176 176.870 -0.321 0.000 1.204 144 L CA -0.474 54.226 54.840 -0.233 0.000 1.153 144 L CB 0.850 42.773 42.059 -0.226 0.000 1.415 144 L HN 0.394 nan 8.230 nan 0.000 0.406 145 V N 0.223 119.895 119.914 -0.404 0.000 3.166 145 V HA 0.271 4.392 4.120 0.001 0.000 0.317 145 V C 0.848 176.531 176.094 -0.686 0.000 1.136 145 V CA -0.312 61.642 62.300 -0.576 0.000 1.035 145 V CB 2.021 33.481 31.823 -0.605 0.000 1.110 145 V HN 0.451 nan 8.190 nan 0.000 0.450 146 Y N 2.583 122.415 120.300 -0.779 0.000 2.096 146 Y HA -0.243 4.308 4.550 0.001 0.000 0.278 146 Y C 2.376 177.619 175.900 -1.095 0.000 1.192 146 Y CA 2.581 60.014 58.100 -1.112 0.000 1.143 146 Y CB -1.170 36.091 38.460 -1.997 0.000 0.963 146 Y HN 0.809 nan 8.280 nan 0.000 0.505 147 G N -0.651 107.624 108.800 -0.875 0.000 2.513 147 G HA2 -0.355 3.606 3.960 0.001 0.000 0.219 147 G HA3 -0.355 3.606 3.960 0.001 0.000 0.219 147 G C 1.807 176.481 174.900 -0.377 0.000 1.160 147 G CA 1.853 46.582 45.100 -0.619 0.000 0.767 147 G HN 0.523 nan 8.290 nan 0.000 0.571 148 S N -0.561 114.918 115.700 -0.369 0.000 2.470 148 S HA 0.047 4.517 4.470 0.001 0.000 0.225 148 S C 2.124 176.640 174.600 -0.141 0.000 1.006 148 S CA 1.172 59.223 58.200 -0.248 0.000 0.934 148 S CB -0.049 62.999 63.200 -0.253 0.000 0.778 148 S HN 0.499 nan 8.310 nan 0.000 0.517 149 Q N -0.039 119.697 119.800 -0.106 0.000 2.049 149 Q HA 0.052 4.393 4.340 0.001 0.000 0.198 149 Q C 1.632 177.912 176.000 0.467 0.000 0.971 149 Q CA 1.531 57.428 55.803 0.156 0.000 0.833 149 Q CB -0.162 28.663 28.738 0.146 0.000 0.896 149 Q HN 0.659 nan 8.270 nan 0.000 0.434 150 W N 0.427 121.789 121.300 0.103 0.000 2.418 150 W HA 0.012 4.673 4.660 0.001 0.000 0.292 150 W C 1.422 177.985 176.519 0.073 0.000 1.213 150 W CA 0.706 58.131 57.345 0.133 0.000 1.283 150 W CB -0.073 29.471 29.460 0.140 0.000 1.119 150 W HN 0.073 nan 8.180 nan 0.000 0.542 151 R N -0.953 119.674 120.500 0.212 0.000 2.476 151 R HA 0.457 4.798 4.340 0.001 0.000 0.276 151 R C 0.237 176.526 176.300 -0.019 0.000 0.941 151 R CA 0.450 56.586 56.100 0.059 0.000 1.088 151 R CB 0.642 30.904 30.300 -0.063 0.000 1.216 151 R HN -0.088 nan 8.270 nan 0.000 0.533 152 A N 0.638 123.441 122.820 -0.029 0.000 3.455 152 A HA 0.083 4.403 4.320 0.001 0.000 0.225 152 A C -1.251 176.192 177.584 -0.234 0.000 1.052 152 A CA -0.598 51.348 52.037 -0.150 0.000 1.005 152 A CB -0.007 18.851 19.000 -0.237 0.000 1.318 152 A HN 0.349 nan 8.150 nan 0.000 0.639 153 W N 3.519 124.691 121.300 -0.214 0.000 2.308 153 W HA 0.215 4.876 4.660 0.001 0.000 0.324 153 W C -0.904 175.485 176.519 -0.216 0.000 1.387 153 W CA 0.814 58.056 57.345 -0.171 0.000 1.250 153 W CB 0.241 29.666 29.460 -0.057 0.000 1.257 153 W HN 0.491 nan 8.180 nan 0.000 0.554 154 H N 4.331 123.287 119.070 -0.189 0.000 2.767 154 H HA 0.079 4.636 4.556 0.001 0.000 0.316 154 H C 0.773 176.130 175.328 0.048 0.000 1.059 154 H CA 0.463 56.464 56.048 -0.078 0.000 1.461 154 H CB 0.844 30.506 29.762 -0.166 0.000 1.475 154 H HN 0.238 nan 8.280 nan 0.000 0.531 155 T N -0.491 114.202 114.554 0.233 0.000 2.881 155 T HA 0.168 4.519 4.350 0.001 0.000 0.278 155 T C 1.227 176.003 174.700 0.128 0.000 0.982 155 T CA -0.938 61.288 62.100 0.209 0.000 0.989 155 T CB 0.921 69.887 68.868 0.163 0.000 1.058 155 T HN 0.380 nan 8.240 nan 0.000 0.529 156 S N 0.066 115.829 115.700 0.105 0.000 2.660 156 S HA 0.088 4.558 4.470 0.001 0.000 0.223 156 S C 0.858 175.486 174.600 0.047 0.000 0.963 156 S CA 0.064 58.302 58.200 0.063 0.000 0.932 156 S CB -0.332 62.904 63.200 0.060 0.000 0.775 156 S HN 0.644 nan 8.310 nan 0.000 0.531 157 K N 0.369 120.803 120.400 0.055 0.000 2.676 157 K HA 0.314 4.634 4.320 0.001 0.000 0.205 157 K C 0.906 177.530 176.600 0.041 0.000 1.084 157 K CA 0.096 56.407 56.287 0.041 0.000 1.057 157 K CB 0.842 33.365 32.500 0.039 0.000 0.791 157 K HN 0.246 nan 8.250 nan 0.000 0.484 158 G N 1.400 110.227 108.800 0.045 0.000 2.189 158 G HA2 -0.270 3.691 3.960 0.001 0.000 0.267 158 G HA3 -0.270 3.691 3.960 0.001 0.000 0.267 158 G C 0.059 175.004 174.900 0.075 0.000 0.975 158 G CA 0.683 45.810 45.100 0.045 0.000 0.644 158 G HN 0.415 nan 8.290 nan 0.000 0.537 159 D N 0.070 120.523 120.400 0.088 0.000 2.529 159 D HA 0.743 5.383 4.640 0.001 0.000 0.273 159 D C 0.728 177.093 176.300 0.109 0.000 1.197 159 D CA 0.735 54.786 54.000 0.086 0.000 1.070 159 D CB 1.270 42.107 40.800 0.061 0.000 1.134 159 D HN 0.435 nan 8.370 nan 0.000 0.590 160 T N -1.210 113.377 114.554 0.056 0.000 2.916 160 T HA 0.610 4.960 4.350 0.001 0.000 0.298 160 T C -0.405 174.311 174.700 0.027 0.000 1.031 160 T CA -0.900 61.198 62.100 -0.004 0.000 0.993 160 T CB 0.926 69.729 68.868 -0.110 0.000 1.045 160 T HN 0.177 nan 8.240 nan 0.000 0.454 161 I N 2.311 122.925 120.570 0.073 0.000 2.412 161 I HA 0.396 4.566 4.170 0.001 0.000 0.296 161 I C -0.272 175.883 176.117 0.063 0.000 0.987 161 I CA -0.552 60.787 61.300 0.066 0.000 1.180 161 I CB 1.679 39.715 38.000 0.060 0.000 1.340 161 I HN 0.802 nan 8.210 nan 0.000 0.455 162 D N 5.506 125.929 120.400 0.039 0.000 2.518 162 D HA 0.182 4.822 4.640 0.001 0.000 0.230 162 D C 1.005 177.344 176.300 0.065 0.000 1.138 162 D CA -0.169 53.861 54.000 0.051 0.000 0.964 162 D CB 0.684 41.506 40.800 0.036 0.000 1.011 162 D HN 0.440 nan 8.370 nan 0.000 0.517 163 Q N 1.152 120.993 119.800 0.068 0.000 2.014 163 Q HA -0.198 4.142 4.340 0.001 0.000 0.207 163 Q C 1.693 177.725 176.000 0.053 0.000 0.993 163 Q CA 1.173 56.986 55.803 0.018 0.000 0.850 163 Q CB 0.067 28.796 28.738 -0.015 0.000 0.916 163 Q HN 0.412 nan 8.270 nan 0.000 0.417 164 L N 0.521 121.824 121.223 0.133 0.000 2.042 164 L HA -0.115 4.226 4.340 0.001 0.000 0.210 164 L C 2.126 179.125 176.870 0.215 0.000 1.076 164 L CA 2.318 57.277 54.840 0.198 0.000 0.749 164 L CB -1.099 41.170 42.059 0.350 0.000 0.893 164 L HN 0.244 nan 8.230 nan 0.000 0.432 165 G N -1.229 107.739 108.800 0.279 0.000 2.446 165 G HA2 -0.285 3.676 3.960 0.001 0.000 0.217 165 G HA3 -0.285 3.676 3.960 0.001 0.000 0.217 165 G C 1.297 176.253 174.900 0.092 0.000 1.168 165 G CA 0.884 46.144 45.100 0.266 0.000 0.771 165 G HN 0.423 nan 8.290 nan 0.000 0.551 166 D N 0.190 120.624 120.400 0.057 0.000 2.144 166 D HA -0.085 4.556 4.640 0.001 0.000 0.199 166 D C 2.771 179.057 176.300 -0.025 0.000 0.984 166 D CA 0.729 54.732 54.000 0.005 0.000 0.834 166 D CB -0.407 40.391 40.800 -0.003 0.000 0.955 166 D HN 0.212 nan 8.370 nan 0.000 0.465 167 V N 1.430 121.334 119.914 -0.017 0.000 2.407 167 V HA -0.202 3.919 4.120 0.001 0.000 0.248 167 V C 2.530 178.550 176.094 -0.124 0.000 1.055 167 V CA 1.002 63.277 62.300 -0.041 0.000 1.049 167 V CB -0.310 31.525 31.823 0.020 0.000 0.662 167 V HN 0.208 nan 8.190 nan 0.000 0.455 168 I N -0.078 120.412 120.570 -0.134 0.000 2.286 168 I HA -0.220 3.950 4.170 0.001 0.000 0.248 168 I C 2.597 178.611 176.117 -0.173 0.000 1.115 168 I CA 1.506 62.680 61.300 -0.210 0.000 1.392 168 I CB -0.300 37.575 38.000 -0.207 0.000 1.065 168 I HN 0.336 nan 8.210 nan 0.000 0.418 169 E N 0.636 120.763 120.200 -0.121 0.000 2.106 169 E HA -0.205 4.146 4.350 0.001 0.000 0.192 169 E C 2.170 178.673 176.600 -0.162 0.000 0.984 169 E CA 1.125 57.451 56.400 -0.124 0.000 0.806 169 E CB 0.035 29.683 29.700 -0.086 0.000 0.750 169 E HN 0.280 nan 8.360 nan 0.000 0.458 170 Q N -0.020 119.697 119.800 -0.138 0.000 2.119 170 Q HA -0.059 4.282 4.340 0.001 0.000 0.201 170 Q C 2.357 178.265 176.000 -0.154 0.000 0.972 170 Q CA 0.976 56.697 55.803 -0.138 0.000 0.847 170 Q CB -0.287 28.420 28.738 -0.052 0.000 0.903 170 Q HN 0.431 nan 8.270 nan 0.000 0.433 171 I N 0.475 120.944 120.570 -0.168 0.000 2.163 171 I HA -0.302 3.868 4.170 0.001 0.000 0.243 171 I C 2.171 178.170 176.117 -0.196 0.000 1.085 171 I CA 1.293 62.480 61.300 -0.188 0.000 1.347 171 I CB -0.248 37.599 38.000 -0.256 0.000 1.044 171 I HN 0.174 nan 8.210 nan 0.000 0.408 172 K N 0.054 120.335 120.400 -0.197 0.000 2.211 172 K HA -0.129 4.192 4.320 0.001 0.000 0.203 172 K C 2.027 178.501 176.600 -0.210 0.000 1.050 172 K CA 1.923 58.098 56.287 -0.187 0.000 0.945 172 K CB -0.062 32.340 32.500 -0.165 0.000 0.732 172 K HN 0.521 nan 8.250 nan 0.000 0.451 173 T N -2.666 111.717 114.554 -0.285 0.000 3.034 173 T HA 0.037 4.388 4.350 0.001 0.000 0.248 173 T C 0.550 175.006 174.700 -0.406 0.000 1.040 173 T CA 0.128 61.979 62.100 -0.414 0.000 1.107 173 T CB 0.172 68.664 68.868 -0.626 0.000 0.932 173 T HN 0.007 nan 8.240 nan 0.000 0.474 174 H N 1.471 120.463 119.070 -0.129 0.000 2.429 174 H HA 0.341 4.897 4.556 0.001 0.000 0.231 174 H C -2.183 173.035 175.328 -0.184 0.000 1.416 174 H CA -2.587 53.380 56.048 -0.135 0.000 1.443 174 H CB 1.149 30.866 29.762 -0.076 0.000 1.591 174 H HN 0.221 nan 8.280 nan 0.000 0.507 175 P HA -0.171 nan 4.420 nan 0.000 0.216 175 P C 0.387 177.530 177.300 -0.262 0.000 1.150 175 P CA 1.196 64.103 63.100 -0.322 0.000 0.837 175 P CB 0.181 31.563 31.700 -0.529 0.000 0.786 176 Y N 0.145 120.406 120.300 -0.065 0.000 2.740 176 Y HA 0.320 4.870 4.550 0.001 0.000 0.356 176 Y C 1.259 177.114 175.900 -0.074 0.000 1.101 176 Y CA -0.872 57.160 58.100 -0.112 0.000 1.477 176 Y CB -1.059 37.345 38.460 -0.093 0.000 1.296 176 Y HN -0.105 nan 8.280 nan 0.000 0.507 177 S N 0.714 116.450 115.700 0.060 0.000 2.499 177 S HA 0.360 4.830 4.470 0.001 0.000 0.279 177 S C 0.890 175.528 174.600 0.063 0.000 1.219 177 S CA -0.709 57.525 58.200 0.056 0.000 1.062 177 S CB 0.581 63.819 63.200 0.063 0.000 0.978 177 S HN 0.585 nan 8.310 nan 0.000 0.489 178 R N 2.958 123.497 120.500 0.064 0.000 2.480 178 R HA 0.270 4.610 4.340 0.001 0.000 0.277 178 R C 0.782 177.118 176.300 0.061 0.000 1.008 178 R CA 0.045 56.198 56.100 0.088 0.000 1.090 178 R CB 0.200 30.549 30.300 0.082 0.000 1.234 178 R HN 0.503 nan 8.270 nan 0.000 0.549 179 R N 0.351 120.879 120.500 0.046 0.000 2.543 179 R HA 0.219 4.559 4.340 0.001 0.000 0.323 179 R C -0.153 176.161 176.300 0.022 0.000 1.002 179 R CA -0.158 55.954 56.100 0.020 0.000 1.106 179 R CB 0.550 30.854 30.300 0.007 0.000 1.280 179 R HN 0.069 nan 8.270 nan 0.000 0.549 180 L N 2.391 123.653 121.223 0.064 0.000 2.511 180 L HA 0.211 4.551 4.340 0.001 0.000 0.239 180 L C -0.179 176.743 176.870 0.086 0.000 1.400 180 L CA 0.313 55.217 54.840 0.105 0.000 1.226 180 L CB -0.437 41.735 42.059 0.188 0.000 1.475 180 L HN 0.034 nan 8.230 nan 0.000 0.428 181 I N 0.568 121.120 120.570 -0.031 0.000 2.525 181 I HA 0.457 4.628 4.170 0.001 0.000 0.301 181 I C -0.045 175.916 176.117 -0.260 0.000 0.992 181 I CA -0.679 60.529 61.300 -0.153 0.000 1.162 181 I CB 2.387 40.309 38.000 -0.130 0.000 1.332 181 I HN -0.124 nan 8.210 nan 0.000 0.458 182 V N 3.561 123.172 119.914 -0.505 0.000 2.525 182 V HA 0.310 4.430 4.120 0.001 0.000 0.299 182 V C -0.150 175.679 176.094 -0.441 0.000 1.034 182 V CA -0.427 61.525 62.300 -0.580 0.000 0.863 182 V CB 2.053 33.252 31.823 -1.041 0.000 0.999 182 V HN 0.844 nan 8.190 nan 0.000 0.423 183 S N 3.181 118.763 115.700 -0.196 0.000 2.472 183 S HA 0.745 5.215 4.470 0.001 0.000 0.303 183 S C 0.683 175.494 174.600 0.352 0.000 1.099 183 S CA 0.273 58.492 58.200 0.033 0.000 1.077 183 S CB 1.836 65.009 63.200 -0.045 0.000 1.031 183 S HN 0.982 nan 8.310 nan 0.000 0.487 184 A N 4.478 127.615 122.820 0.529 0.000 2.343 184 A HA 0.277 4.597 4.320 0.001 0.000 0.223 184 A C 0.243 178.157 177.584 0.551 0.000 1.214 184 A CA -0.446 51.973 52.037 0.636 0.000 0.900 184 A CB 0.112 19.555 19.000 0.739 0.000 0.942 184 A HN 0.820 nan 8.150 nan 0.000 0.507 185 W N 1.931 123.451 121.300 0.367 0.000 2.342 185 W HA 0.416 5.076 4.660 0.001 0.000 0.310 185 W C -1.046 175.708 176.519 0.392 0.000 1.128 185 W CA -0.534 56.977 57.345 0.277 0.000 1.322 185 W CB 0.733 30.316 29.460 0.205 0.000 1.251 185 W HN 0.209 nan 8.180 nan 0.000 0.439 186 N N 7.422 126.097 118.700 -0.042 0.000 2.524 186 N HA 0.265 5.006 4.740 0.001 0.000 0.261 186 N C -1.904 173.486 175.510 -0.199 0.000 0.998 186 N CA -2.145 50.910 53.050 0.009 0.000 0.915 186 N CB 1.972 40.200 38.487 -0.432 0.000 1.187 186 N HN 0.057 nan 8.380 nan 0.000 0.507 187 P HA -0.179 nan 4.420 nan 0.000 0.217 187 P C 0.904 178.168 177.300 -0.061 0.000 1.148 187 P CA 1.160 64.255 63.100 -0.008 0.000 0.834 187 P CB 0.473 32.245 31.700 0.120 0.000 0.783 188 E N -0.736 119.426 120.200 -0.064 0.000 2.106 188 E HA -0.186 4.165 4.350 0.001 0.000 0.192 188 E C 1.194 177.714 176.600 -0.133 0.000 0.984 188 E CA 1.126 57.479 56.400 -0.077 0.000 0.806 188 E CB -0.161 29.498 29.700 -0.068 0.000 0.750 188 E HN 0.194 nan 8.360 nan 0.000 0.458 189 D N -0.072 120.202 120.400 -0.210 0.000 2.216 189 D HA -0.102 4.539 4.640 0.001 0.000 0.208 189 D C 2.176 178.322 176.300 -0.256 0.000 0.960 189 D CA 1.202 55.059 54.000 -0.238 0.000 0.861 189 D CB -0.030 40.591 40.800 -0.299 0.000 0.985 189 D HN 0.250 nan 8.370 nan 0.000 0.493 190 V N 0.156 119.851 119.914 -0.366 0.000 2.439 190 V HA -0.177 3.943 4.120 0.001 0.000 0.253 190 V C -0.715 175.270 176.094 -0.182 0.000 1.074 190 V CA 1.374 63.440 62.300 -0.390 0.000 1.076 190 V CB -2.200 29.191 31.823 -0.720 0.000 0.664 190 V HN 0.027 nan 8.190 nan 0.000 0.461 191 P HA -0.130 nan 4.420 nan 0.000 0.216 191 P C 1.917 179.195 177.300 -0.037 0.000 1.153 191 P CA 2.782 65.854 63.100 -0.047 0.000 0.858 191 P CB -0.329 31.349 31.700 -0.036 0.000 0.789 192 T N -6.532 107.989 114.554 -0.056 0.000 2.990 192 T HA 0.241 4.591 4.350 0.001 0.000 0.250 192 T C 0.805 175.487 174.700 -0.030 0.000 1.041 192 T CA -0.093 61.987 62.100 -0.032 0.000 1.010 192 T CB -0.625 68.223 68.868 -0.033 0.000 1.003 192 T HN -0.118 nan 8.240 nan 0.000 0.499 193 M N 1.517 121.076 119.600 -0.069 0.000 2.246 193 M HA 0.292 4.772 4.480 0.001 0.000 0.327 193 M C 1.882 178.176 176.300 -0.009 0.000 1.090 193 M CA 0.099 55.358 55.300 -0.069 0.000 1.087 193 M CB 0.420 32.933 32.600 -0.145 0.000 1.587 193 M HN 0.316 nan 8.290 nan 0.000 0.444 194 A N 3.240 126.076 122.820 0.028 0.000 1.858 194 A HA -0.011 4.309 4.320 0.001 0.000 0.216 194 A C 0.696 178.323 177.584 0.072 0.000 1.190 194 A CA 1.390 53.502 52.037 0.125 0.000 0.617 194 A CB -0.009 19.136 19.000 0.243 0.000 0.827 194 A HN 0.632 nan 8.150 nan 0.000 0.443 195 L N -0.013 121.158 121.223 -0.087 0.000 2.471 195 L HA 0.519 4.859 4.340 0.001 0.000 0.263 195 L C -2.954 173.871 176.870 -0.075 0.000 0.985 195 L CA -2.122 52.661 54.840 -0.095 0.000 0.868 195 L CB 1.587 43.452 42.059 -0.323 0.000 1.203 195 L HN -0.096 nan 8.230 nan 0.000 0.429 196 P HA 0.192 nan 4.420 nan 0.000 0.265 196 P C -2.537 174.850 177.300 0.144 0.000 1.193 196 P CA -0.668 62.407 63.100 -0.041 0.000 0.765 196 P CB -0.148 31.585 31.700 0.056 0.000 0.823 197 P HA -0.059 nan 4.420 nan 0.000 0.264 197 P C 0.220 177.819 177.300 0.499 0.000 1.193 197 P CA 0.200 63.460 63.100 0.268 0.000 0.763 197 P CB 0.512 32.271 31.700 0.099 0.000 0.810 198 C N 2.293 121.839 119.300 0.411 0.000 2.457 198 C HA -0.069 4.392 4.460 0.001 0.000 0.278 198 C C 1.364 176.415 174.990 0.103 0.000 1.309 198 C CA 0.755 59.891 59.018 0.196 0.000 1.735 198 C CB -1.859 25.891 27.740 0.015 0.000 1.992 198 C HN 0.652 nan 8.230 nan 0.000 0.493 199 H N 0.847 120.221 119.070 0.507 0.000 2.855 199 H HA 0.147 4.704 4.556 0.001 0.000 0.238 199 H C 1.363 177.005 175.328 0.524 0.000 1.847 199 H CA -0.025 56.256 56.048 0.389 0.000 1.368 199 H CB -0.065 29.892 29.762 0.325 0.000 1.758 199 H HN 0.217 nan 8.280 nan 0.000 0.546 200 T N 1.320 116.160 114.554 0.476 0.000 2.653 200 T HA -0.152 4.198 4.350 0.001 0.000 0.268 200 T C 0.492 175.458 174.700 0.444 0.000 1.035 200 T CA 1.714 64.101 62.100 0.478 0.000 1.154 200 T CB -0.135 68.901 68.868 0.280 0.000 0.862 200 T HN 0.440 nan 8.240 nan 0.000 0.441 201 L N -1.867 119.570 121.223 0.356 0.000 2.940 201 L HA 0.655 4.996 4.340 0.001 0.000 0.270 201 L C -1.912 175.089 176.870 0.219 0.000 1.030 201 L CA -1.807 53.172 54.840 0.232 0.000 0.928 201 L CB 1.250 43.357 42.059 0.079 0.000 1.506 201 L HN 0.220 nan 8.230 nan 0.000 0.405 202 Y N -1.421 118.823 120.300 -0.093 0.000 2.562 202 Y HA 0.837 5.388 4.550 0.001 0.000 0.345 202 Y C -0.985 174.764 175.900 -0.251 0.000 1.045 202 Y CA -0.926 57.052 58.100 -0.203 0.000 1.028 202 Y CB 1.517 39.790 38.460 -0.313 0.000 1.297 202 Y HN 0.983 nan 8.280 nan 0.000 0.463 203 Q N 2.024 121.746 119.800 -0.131 0.000 2.365 203 Q HA 0.587 4.927 4.340 0.001 0.000 0.269 203 Q C -2.087 173.828 176.000 -0.141 0.000 1.061 203 Q CA -0.788 54.929 55.803 -0.143 0.000 0.816 203 Q CB 1.767 30.486 28.738 -0.032 0.000 1.325 203 Q HN 0.727 nan 8.270 nan 0.000 0.446 204 F N 2.115 122.126 119.950 0.103 0.000 2.432 204 F HA 0.504 5.032 4.527 0.001 0.000 0.329 204 F C -0.671 175.247 175.800 0.197 0.000 1.076 204 F CA -0.368 57.714 58.000 0.137 0.000 1.018 204 F CB 1.210 40.257 39.000 0.079 0.000 1.201 204 F HN 0.488 nan 8.300 nan 0.000 0.489 205 Y N 1.167 121.628 120.300 0.269 0.000 2.479 205 Y HA 0.661 5.212 4.550 0.001 0.000 0.338 205 Y C -1.898 174.091 175.900 0.148 0.000 1.055 205 Y CA -1.002 57.198 58.100 0.167 0.000 1.023 205 Y CB 1.568 40.099 38.460 0.119 0.000 1.287 205 Y HN 0.330 nan 8.280 nan 0.000 0.447 206 V N 6.299 126.068 119.914 -0.242 0.000 2.540 206 V HA 0.602 4.722 4.120 0.001 0.000 0.302 206 V C -0.936 175.054 176.094 -0.173 0.000 1.035 206 V CA -0.703 61.522 62.300 -0.124 0.000 0.873 206 V CB 1.692 33.449 31.823 -0.109 0.000 0.992 206 V HN 0.791 nan 8.190 nan 0.000 0.428 207 N N 2.440 121.157 118.700 0.028 0.000 2.815 207 N HA 0.214 4.954 4.740 0.001 0.000 0.253 207 N C -0.692 174.892 175.510 0.122 0.000 1.202 207 N CA -0.247 52.863 53.050 0.100 0.000 0.925 207 N CB 2.166 40.713 38.487 0.100 0.000 1.622 207 N HN 0.715 nan 8.380 nan 0.000 0.497 208 D N 1.750 122.218 120.400 0.114 0.000 2.983 208 D HA -0.171 4.470 4.640 0.001 0.000 0.225 208 D C 0.716 177.061 176.300 0.076 0.000 1.174 208 D CA 1.845 55.896 54.000 0.086 0.000 0.831 208 D CB -1.231 39.616 40.800 0.078 0.000 1.104 208 D HN 1.075 nan 8.370 nan 0.000 0.421 209 G N -0.320 108.525 108.800 0.075 0.000 2.143 209 G HA2 -0.342 3.618 3.960 0.001 0.000 0.249 209 G HA3 -0.342 3.618 3.960 0.001 0.000 0.249 209 G C 0.127 175.053 174.900 0.044 0.000 0.981 209 G CA 0.814 45.941 45.100 0.044 0.000 0.665 209 G HN 0.474 nan 8.290 nan 0.000 0.528 210 K N -0.717 119.724 120.400 0.067 0.000 2.316 210 K HA 0.752 5.073 4.320 0.001 0.000 0.251 210 K C -0.640 176.019 176.600 0.099 0.000 0.934 210 K CA -1.029 55.304 56.287 0.076 0.000 0.802 210 K CB 2.585 35.138 32.500 0.090 0.000 1.171 210 K HN 0.127 nan 8.250 nan 0.000 0.426 211 L N 1.049 122.328 121.223 0.094 0.000 2.309 211 L HA 0.470 4.810 4.340 0.001 0.000 0.282 211 L C -0.880 176.102 176.870 0.187 0.000 1.036 211 L CA 0.300 55.222 54.840 0.137 0.000 0.806 211 L CB 1.683 43.795 42.059 0.090 0.000 1.220 211 L HN 0.590 nan 8.230 nan 0.000 0.429 212 S N 4.416 120.279 115.700 0.270 0.000 2.671 212 S HA 0.816 5.286 4.470 0.001 0.000 0.299 212 S C -1.359 173.411 174.600 0.283 0.000 1.116 212 S CA -0.619 57.728 58.200 0.245 0.000 0.912 212 S CB 1.931 65.257 63.200 0.211 0.000 1.130 212 S HN 0.700 nan 8.310 nan 0.000 0.501 213 L N 1.697 123.051 121.223 0.219 0.000 2.482 213 L HA 0.606 4.946 4.340 0.001 0.000 0.263 213 L C -1.376 175.581 176.870 0.144 0.000 0.957 213 L CA -0.312 54.609 54.840 0.134 0.000 0.836 213 L CB 1.999 44.092 42.059 0.057 0.000 1.324 213 L HN 0.730 nan 8.230 nan 0.000 0.406 214 Q N 4.126 123.952 119.800 0.043 0.000 2.337 214 Q HA 0.583 4.923 4.340 0.001 0.000 0.266 214 Q C -2.050 173.954 176.000 0.006 0.000 1.023 214 Q CA -0.694 55.109 55.803 -0.000 0.000 0.829 214 Q CB 2.212 30.928 28.738 -0.035 0.000 1.306 214 Q HN 0.794 nan 8.270 nan 0.000 0.449 215 L N 4.298 125.498 121.223 -0.039 0.000 2.346 215 L HA 0.515 4.855 4.340 0.001 0.000 0.274 215 L C -1.774 175.059 176.870 -0.061 0.000 1.007 215 L CA -0.938 53.850 54.840 -0.087 0.000 0.818 215 L CB 1.567 43.471 42.059 -0.258 0.000 1.284 215 L HN 0.869 nan 8.230 nan 0.000 0.424 216 Y N 3.828 124.078 120.300 -0.083 0.000 2.388 216 Y HA 0.296 4.846 4.550 0.001 0.000 0.328 216 Y C -0.368 175.505 175.900 -0.044 0.000 0.963 216 Y CA -0.415 57.639 58.100 -0.078 0.000 1.240 216 Y CB 1.147 39.569 38.460 -0.064 0.000 1.118 216 Y HN 0.577 nan 8.280 nan 0.000 0.484 217 Q N 6.855 126.344 119.800 -0.520 0.000 2.400 217 Q HA 0.262 4.603 4.340 0.001 0.000 0.255 217 Q C 0.902 176.705 176.000 -0.330 0.000 1.008 217 Q CA -0.669 54.960 55.803 -0.291 0.000 0.841 217 Q CB 0.785 29.412 28.738 -0.185 0.000 1.220 217 Q HN 0.965 nan 8.270 nan 0.000 0.474 218 R N 1.377 121.805 120.500 -0.120 0.000 2.127 218 R HA -0.036 4.305 4.340 0.001 0.000 0.238 218 R C 0.335 176.694 176.300 0.099 0.000 1.134 218 R CA 1.053 57.165 56.100 0.021 0.000 0.975 218 R CB 0.061 30.418 30.300 0.095 0.000 0.865 218 R HN 0.318 nan 8.270 nan 0.000 0.447 219 S N -0.691 115.077 115.700 0.113 0.000 2.540 219 S HA 0.686 5.157 4.470 0.001 0.000 0.275 219 S C -1.769 172.926 174.600 0.158 0.000 1.123 219 S CA -0.308 58.018 58.200 0.210 0.000 0.907 219 S CB 2.142 65.505 63.200 0.272 0.000 1.081 219 S HN 0.465 nan 8.310 nan 0.000 0.476 220 A N 2.999 125.841 122.820 0.038 0.000 2.429 220 A HA 0.536 4.856 4.320 0.001 0.000 0.289 220 A C -1.386 175.859 177.584 -0.565 0.000 1.043 220 A CA -0.615 51.378 52.037 -0.073 0.000 0.722 220 A CB 1.367 20.498 19.000 0.218 0.000 1.243 220 A HN 0.716 nan 8.150 nan 0.000 0.415 221 D N 3.409 123.675 120.400 -0.223 0.000 2.374 221 D HA 0.230 4.870 4.640 0.001 0.000 0.240 221 D C 1.057 177.387 176.300 0.051 0.000 1.229 221 D CA -0.245 53.701 54.000 -0.091 0.000 0.895 221 D CB 0.291 41.268 40.800 0.295 0.000 1.046 221 D HN 0.471 nan 8.370 nan 0.000 0.498 222 I N 3.061 123.612 120.570 -0.032 0.000 2.335 222 I HA -0.258 3.912 4.170 0.001 0.000 0.251 222 I C 1.698 178.028 176.117 0.354 0.000 1.129 222 I CA 0.785 62.139 61.300 0.090 0.000 1.402 222 I CB -0.207 37.743 38.000 -0.083 0.000 1.069 222 I HN 0.364 nan 8.210 nan 0.000 0.424 223 F N 1.081 121.176 119.950 0.242 0.000 2.164 223 F HA 0.028 4.555 4.527 0.001 0.000 0.287 223 F C 2.096 178.037 175.800 0.236 0.000 1.086 223 F CA 1.420 59.580 58.000 0.266 0.000 1.249 223 F CB -0.189 38.960 39.000 0.248 0.000 1.059 223 F HN -0.206 nan 8.300 nan 0.000 0.490 224 L N -0.921 120.377 121.223 0.125 0.000 2.249 224 L HA 0.149 4.489 4.340 0.001 0.000 0.207 224 L C 2.483 179.399 176.870 0.076 0.000 1.090 224 L CA 1.010 55.836 54.840 -0.023 0.000 0.802 224 L CB -1.174 40.923 42.059 0.063 0.000 0.947 224 L HN 0.313 nan 8.230 nan 0.000 0.453 225 G N -0.372 108.532 108.800 0.173 0.000 2.447 225 G HA2 -0.085 3.876 3.960 0.001 0.000 0.211 225 G HA3 -0.085 3.876 3.960 0.001 0.000 0.211 225 G C 1.552 176.645 174.900 0.321 0.000 1.184 225 G CA 0.397 45.620 45.100 0.205 0.000 0.813 225 G HN 0.046 nan 8.290 nan 0.000 0.540 226 V N 2.352 122.463 119.914 0.329 0.000 2.317 226 V HA -0.150 3.970 4.120 0.001 0.000 0.251 226 V C 0.188 176.479 176.094 0.328 0.000 1.065 226 V CA 2.389 64.937 62.300 0.414 0.000 1.049 226 V CB -1.132 30.961 31.823 0.450 0.000 0.651 226 V HN 0.302 nan 8.190 nan 0.000 0.450 227 P HA -0.117 nan 4.420 nan 0.000 0.218 227 P C 1.467 178.811 177.300 0.073 0.000 1.148 227 P CA 1.450 64.529 63.100 -0.035 0.000 0.822 227 P CB -0.071 31.555 31.700 -0.123 0.000 0.784 228 F N 0.170 120.156 119.950 0.061 0.000 2.118 228 F HA -0.093 4.435 4.527 0.001 0.000 0.293 228 F C 2.064 177.944 175.800 0.133 0.000 1.102 228 F CA 1.439 59.488 58.000 0.082 0.000 1.247 228 F CB -1.032 38.025 39.000 0.095 0.000 1.017 228 F HN -0.144 nan 8.300 nan 0.000 0.475 229 D N 0.588 121.271 120.400 0.472 0.000 2.133 229 D HA -0.215 4.426 4.640 0.001 0.000 0.195 229 D C 2.406 178.912 176.300 0.343 0.000 0.997 229 D CA 1.628 55.920 54.000 0.486 0.000 0.840 229 D CB -0.612 40.627 40.800 0.731 0.000 0.947 229 D HN 0.271 nan 8.370 nan 0.000 0.452 230 I N 1.313 122.087 120.570 0.339 0.000 2.163 230 I HA -0.267 3.903 4.170 0.001 0.000 0.243 230 I C 2.597 178.636 176.117 -0.129 0.000 1.085 230 I CA 1.182 62.617 61.300 0.225 0.000 1.347 230 I CB -0.285 37.778 38.000 0.105 0.000 1.044 230 I HN -0.067 nan 8.210 nan 0.000 0.408 231 A N 0.796 123.561 122.820 -0.092 0.000 1.902 231 A HA -0.197 4.124 4.320 0.001 0.000 0.217 231 A C 2.505 180.087 177.584 -0.005 0.000 1.181 231 A CA 2.212 54.215 52.037 -0.057 0.000 0.623 231 A CB -0.811 18.222 19.000 0.054 0.000 0.818 231 A HN 0.502 nan 8.150 nan 0.000 0.443 232 S N -1.069 114.587 115.700 -0.073 0.000 2.368 232 S HA -0.169 4.301 4.470 0.001 0.000 0.224 232 S C 1.790 176.117 174.600 -0.454 0.000 1.029 232 S CA 1.482 59.547 58.200 -0.225 0.000 0.988 232 S CB -0.724 62.323 63.200 -0.254 0.000 0.838 232 S HN 0.619 nan 8.310 nan 0.000 0.462 233 Y N 1.749 121.804 120.300 -0.408 0.000 2.420 233 Y HA 0.338 4.888 4.550 0.001 0.000 0.292 233 Y C 2.731 178.155 175.900 -0.794 0.000 1.119 233 Y CA 0.209 57.912 58.100 -0.662 0.000 1.229 233 Y CB -0.578 37.377 38.460 -0.841 0.000 1.026 233 Y HN 0.325 nan 8.280 nan 0.000 0.554 234 A N -0.171 122.226 122.820 -0.705 0.000 1.898 234 A HA -0.141 4.179 4.320 0.001 0.000 0.216 234 A C 2.099 179.743 177.584 0.100 0.000 1.181 234 A CA 1.380 53.165 52.037 -0.420 0.000 0.620 234 A CB -0.912 17.795 19.000 -0.489 0.000 0.819 234 A HN 0.399 nan 8.150 nan 0.000 0.442 235 L N -0.250 121.096 121.223 0.205 0.000 2.017 235 L HA -0.103 4.237 4.340 0.001 0.000 0.208 235 L C 2.252 179.189 176.870 0.112 0.000 1.073 235 L CA 1.879 56.891 54.840 0.287 0.000 0.745 235 L CB -0.616 41.535 42.059 0.153 0.000 0.894 235 L HN 0.436 nan 8.230 nan 0.000 0.432 236 L N -1.061 120.135 121.223 -0.045 0.000 2.043 236 L HA -0.282 4.059 4.340 0.001 0.000 0.212 236 L C 2.282 179.176 176.870 0.040 0.000 1.075 236 L CA 2.138 56.948 54.840 -0.051 0.000 0.752 236 L CB -0.548 41.396 42.059 -0.192 0.000 0.891 236 L HN 0.395 nan 8.230 nan 0.000 0.432 237 T N -1.725 112.848 114.554 0.032 0.000 2.720 237 T HA -0.231 4.119 4.350 0.001 0.000 0.268 237 T C 1.740 176.465 174.700 0.042 0.000 1.037 237 T CA 1.332 63.482 62.100 0.083 0.000 1.144 237 T CB -0.421 68.458 68.868 0.018 0.000 0.864 237 T HN 0.471 nan 8.240 nan 0.000 0.444 238 H N 0.755 119.867 119.070 0.069 0.000 2.321 238 H HA 0.044 4.600 4.556 0.001 0.000 0.300 238 H C 2.420 177.752 175.328 0.007 0.000 1.087 238 H CA 1.151 57.236 56.048 0.062 0.000 1.319 238 H CB -0.420 29.384 29.762 0.070 0.000 1.379 238 H HN 0.289 nan 8.280 nan 0.000 0.501 239 L N 0.076 121.336 121.223 0.062 0.000 1.989 239 L HA -0.182 4.158 4.340 0.001 0.000 0.211 239 L C 2.761 179.571 176.870 -0.100 0.000 1.071 239 L CA 1.009 55.778 54.840 -0.118 0.000 0.749 239 L CB -0.520 41.414 42.059 -0.210 0.000 0.890 239 L HN 0.067 nan 8.230 nan 0.000 0.431 240 V N 0.042 119.916 119.914 -0.067 0.000 2.407 240 V HA -0.294 3.827 4.120 0.001 0.000 0.248 240 V C 2.746 178.781 176.094 -0.099 0.000 1.055 240 V CA 1.732 63.952 62.300 -0.132 0.000 1.049 240 V CB -1.073 30.643 31.823 -0.180 0.000 0.662 240 V HN 0.493 nan 8.190 nan 0.000 0.455 241 A N -0.292 122.515 122.820 -0.021 0.000 1.902 241 A HA -0.313 4.007 4.320 0.001 0.000 0.217 241 A C 2.125 179.732 177.584 0.038 0.000 1.181 241 A CA 2.383 54.421 52.037 0.002 0.000 0.623 241 A CB -0.868 18.147 19.000 0.024 0.000 0.818 241 A HN 0.740 nan 8.150 nan 0.000 0.443 242 H N -0.551 118.498 119.070 -0.035 0.000 2.321 242 H HA -0.117 4.439 4.556 0.001 0.000 0.300 242 H C 2.057 177.383 175.328 -0.003 0.000 1.087 242 H CA 2.017 58.051 56.048 -0.022 0.000 1.319 242 H CB -0.080 29.649 29.762 -0.055 0.000 1.379 242 H HN 0.622 nan 8.280 nan 0.000 0.501 243 E N -0.622 119.603 120.200 0.042 0.000 2.106 243 E HA -0.134 4.217 4.350 0.001 0.000 0.192 243 E C 1.295 177.871 176.600 -0.041 0.000 0.984 243 E CA 1.293 57.693 56.400 -0.000 0.000 0.806 243 E CB -0.070 29.565 29.700 -0.109 0.000 0.750 243 E HN 0.568 nan 8.360 nan 0.000 0.458 244 C N 0.499 119.749 119.300 -0.082 0.000 2.626 244 C HA 0.343 4.803 4.460 0.001 0.000 0.266 244 C C 1.219 176.161 174.990 -0.080 0.000 1.317 244 C CA 0.184 59.139 59.018 -0.104 0.000 1.716 244 C CB -0.993 26.659 27.740 -0.146 0.000 1.819 244 C HN 0.634 nan 8.230 nan 0.000 0.578 245 G N 1.477 110.244 108.800 -0.054 0.000 2.350 245 G HA2 -0.227 3.733 3.960 0.001 0.000 0.298 245 G HA3 -0.227 3.733 3.960 0.001 0.000 0.298 245 G C -0.410 174.468 174.900 -0.037 0.000 1.037 245 G CA 0.187 45.258 45.100 -0.048 0.000 1.074 245 G HN 0.566 nan 8.290 nan 0.000 0.511 246 L N -1.126 120.083 121.223 -0.022 0.000 2.283 246 L HA 0.694 5.034 4.340 0.001 0.000 0.259 246 L C 0.245 177.127 176.870 0.021 0.000 1.027 246 L CA -1.381 53.454 54.840 -0.008 0.000 0.828 246 L CB 1.391 43.437 42.059 -0.021 0.000 1.380 246 L HN 0.017 nan 8.230 nan 0.000 0.425 247 E N 0.883 121.101 120.200 0.031 0.000 2.283 247 E HA 0.351 4.701 4.350 0.001 0.000 0.267 247 E C -0.847 175.776 176.600 0.040 0.000 1.045 247 E CA -0.479 55.949 56.400 0.046 0.000 0.884 247 E CB 2.339 32.069 29.700 0.051 0.000 1.106 247 E HN 0.358 nan 8.360 nan 0.000 0.408 248 V N -0.577 119.354 119.914 0.028 0.000 2.607 248 V HA 0.641 4.761 4.120 0.001 0.000 0.289 248 V C 0.657 176.773 176.094 0.036 0.000 1.053 248 V CA -0.024 62.267 62.300 -0.015 0.000 0.996 248 V CB 1.101 32.822 31.823 -0.170 0.000 0.995 248 V HN 0.724 nan 8.190 nan 0.000 0.476 249 G N 3.742 112.579 108.800 0.063 0.000 3.223 249 G HA2 0.530 4.491 3.960 0.001 0.000 0.198 249 G HA3 0.530 4.491 3.960 0.001 0.000 0.198 249 G C -0.136 174.824 174.900 0.100 0.000 1.980 249 G CA -0.322 44.835 45.100 0.095 0.000 0.828 249 G HN 0.785 nan 8.290 nan 0.000 0.680 250 E N -1.227 119.048 120.200 0.125 0.000 2.378 250 E HA 0.518 4.869 4.350 0.001 0.000 0.265 250 E C -1.890 174.848 176.600 0.230 0.000 0.932 250 E CA -0.792 55.702 56.400 0.155 0.000 0.795 250 E CB 2.841 32.601 29.700 0.100 0.000 1.296 250 E HN 0.183 nan 8.360 nan 0.000 0.438 251 F N 1.637 121.651 119.950 0.106 0.000 2.444 251 F HA 0.529 5.056 4.527 0.001 0.000 0.342 251 F C -1.485 174.397 175.800 0.137 0.000 1.121 251 F CA -1.316 56.745 58.000 0.102 0.000 0.997 251 F CB 0.589 39.652 39.000 0.106 0.000 1.130 251 F HN 0.291 nan 8.300 nan 0.000 0.454 252 I N 6.248 126.626 120.570 -0.320 0.000 2.382 252 I HA 0.240 4.410 4.170 0.001 0.000 0.286 252 I C -0.725 175.043 176.117 -0.581 0.000 1.002 252 I CA -0.287 60.782 61.300 -0.386 0.000 1.135 252 I CB 1.377 39.267 38.000 -0.185 0.000 1.288 252 I HN 0.608 nan 8.210 nan 0.000 0.448 253 H N 4.900 123.541 119.070 -0.715 0.000 2.597 253 H HA 0.468 5.024 4.556 0.001 0.000 0.303 253 H C -0.770 174.262 175.328 -0.493 0.000 1.057 253 H CA -0.420 55.240 56.048 -0.647 0.000 1.261 253 H CB 0.773 30.245 29.762 -0.484 0.000 1.397 253 H HN 0.519 nan 8.280 nan 0.000 0.461 254 T N 5.725 120.086 114.554 -0.322 0.000 2.824 254 T HA 0.293 4.644 4.350 0.001 0.000 0.280 254 T C -0.856 173.457 174.700 -0.644 0.000 0.995 254 T CA -0.415 61.492 62.100 -0.321 0.000 1.009 254 T CB 0.524 69.304 68.868 -0.146 0.000 0.955 254 T HN 0.277 nan 8.240 nan 0.000 0.452 255 F N 0.257 120.032 119.950 -0.292 0.000 2.538 255 F HA 0.691 5.218 4.527 0.001 0.000 0.325 255 F C 1.100 176.645 175.800 -0.425 0.000 1.066 255 F CA -0.910 56.873 58.000 -0.361 0.000 0.946 255 F CB 1.446 40.305 39.000 -0.234 0.000 1.199 255 F HN 0.677 nan 8.300 nan 0.000 0.473 256 G N -0.432 108.273 108.800 -0.158 0.000 2.593 256 G HA2 0.037 3.998 3.960 0.001 0.000 0.212 256 G HA3 0.037 3.998 3.960 0.001 0.000 0.212 256 G C -0.797 174.233 174.900 0.216 0.000 1.934 256 G CA 0.053 45.117 45.100 -0.060 0.000 0.861 256 G HN 0.506 nan 8.290 nan 0.000 0.629 257 D N 1.464 122.075 120.400 0.352 0.000 2.422 257 D HA 0.536 5.176 4.640 0.001 0.000 0.227 257 D C 0.091 176.527 176.300 0.228 0.000 1.190 257 D CA -0.242 53.967 54.000 0.348 0.000 0.905 257 D CB 0.514 41.496 40.800 0.303 0.000 1.034 257 D HN 0.350 nan 8.370 nan 0.000 0.507 258 A N 4.967 127.813 122.820 0.043 0.000 2.289 258 A HA 0.567 4.887 4.320 0.001 0.000 0.298 258 A C -0.405 177.075 177.584 -0.174 0.000 1.208 258 A CA -0.526 51.370 52.037 -0.236 0.000 0.845 258 A CB 0.407 19.083 19.000 -0.540 0.000 1.125 258 A HN 0.740 nan 8.150 nan 0.000 0.517 259 H N 0.959 119.909 119.070 -0.201 0.000 2.996 259 H HA 0.623 5.180 4.556 0.001 0.000 0.368 259 H C -2.192 172.989 175.328 -0.244 0.000 1.185 259 H CA -1.080 54.821 56.048 -0.246 0.000 1.160 259 H CB 1.340 30.906 29.762 -0.327 0.000 1.820 259 H HN 0.510 nan 8.280 nan 0.000 0.547 260 L N 2.874 124.052 121.223 -0.076 0.000 2.294 260 L HA 0.309 4.649 4.340 0.001 0.000 0.283 260 L C -1.208 175.625 176.870 -0.060 0.000 1.015 260 L CA -0.571 54.249 54.840 -0.033 0.000 0.831 260 L CB 0.306 42.351 42.059 -0.022 0.000 1.217 260 L HN 0.497 nan 8.230 nan 0.000 0.420 261 Y N 3.874 124.175 120.300 0.002 0.000 2.702 261 Y HA -0.019 4.531 4.550 0.001 0.000 0.336 261 Y C 1.584 177.418 175.900 -0.110 0.000 1.235 261 Y CA 0.409 58.417 58.100 -0.153 0.000 1.492 261 Y CB 0.665 38.849 38.460 -0.460 0.000 1.308 261 Y HN 0.473 nan 8.280 nan 0.000 0.589 262 V N 1.908 121.916 119.914 0.157 0.000 2.380 262 V HA -0.356 3.764 4.120 0.001 0.000 0.251 262 V C 1.643 177.808 176.094 0.118 0.000 1.063 262 V CA 2.189 64.603 62.300 0.191 0.000 1.055 262 V CB -0.563 31.417 31.823 0.262 0.000 0.657 262 V HN 0.889 nan 8.190 nan 0.000 0.455 263 N N -0.666 118.082 118.700 0.079 0.000 2.413 263 N HA -0.070 4.670 4.740 0.001 0.000 0.207 263 N C 0.836 176.499 175.510 0.255 0.000 1.206 263 N CA 0.657 53.775 53.050 0.114 0.000 0.832 263 N CB -0.712 37.834 38.487 0.099 0.000 1.037 263 N HN 0.708 nan 8.380 nan 0.000 0.467 264 H N -0.937 118.145 119.070 0.019 0.000 3.233 264 H HA 0.287 4.843 4.556 0.001 0.000 0.263 264 H C 1.395 176.570 175.328 -0.256 0.000 1.168 264 H CA -0.430 55.539 56.048 -0.133 0.000 1.159 264 H CB 0.902 30.635 29.762 -0.049 0.000 1.593 264 H HN 0.017 nan 8.280 nan 0.000 0.580 265 L N 0.787 121.988 121.223 -0.035 0.000 2.043 265 L HA -0.209 4.131 4.340 0.001 0.000 0.212 265 L C 1.746 178.534 176.870 -0.136 0.000 1.075 265 L CA 1.374 56.145 54.840 -0.114 0.000 0.752 265 L CB -0.303 41.687 42.059 -0.115 0.000 0.891 265 L HN 0.369 nan 8.230 nan 0.000 0.432 266 D N -0.237 120.099 120.400 -0.107 0.000 2.097 266 D HA -0.169 4.472 4.640 0.001 0.000 0.197 266 D C 2.290 178.505 176.300 -0.142 0.000 0.984 266 D CA 1.154 55.096 54.000 -0.097 0.000 0.826 266 D CB -0.016 40.750 40.800 -0.056 0.000 0.973 266 D HN 0.304 nan 8.370 nan 0.000 0.460 267 Q N 0.349 120.007 119.800 -0.237 0.000 2.084 267 Q HA -0.082 4.259 4.340 0.001 0.000 0.202 267 Q C 2.151 177.936 176.000 -0.358 0.000 0.978 267 Q CA 0.486 56.090 55.803 -0.331 0.000 0.844 267 Q CB -0.129 28.240 28.738 -0.615 0.000 0.898 267 Q HN 0.242 nan 8.270 nan 0.000 0.426 268 I N 0.752 121.053 120.570 -0.449 0.000 2.226 268 I HA -0.250 3.920 4.170 0.001 0.000 0.245 268 I C 1.615 177.673 176.117 -0.099 0.000 1.100 268 I CA 1.618 62.783 61.300 -0.224 0.000 1.374 268 I CB -0.448 37.444 38.000 -0.179 0.000 1.057 268 I HN 0.247 nan 8.210 nan 0.000 0.413 269 K N -0.069 120.264 120.400 -0.113 0.000 2.155 269 K HA -0.193 4.128 4.320 0.001 0.000 0.203 269 K C 1.912 178.480 176.600 -0.054 0.000 1.052 269 K CA 0.948 57.189 56.287 -0.077 0.000 0.948 269 K CB -0.064 32.389 32.500 -0.078 0.000 0.728 269 K HN 0.344 nan 8.250 nan 0.000 0.448 270 E N 1.325 121.491 120.200 -0.056 0.000 2.077 270 E HA -0.262 4.088 4.350 0.001 0.000 0.193 270 E C 2.118 178.707 176.600 -0.017 0.000 0.989 270 E CA 1.231 57.614 56.400 -0.030 0.000 0.800 270 E CB 0.136 29.822 29.700 -0.023 0.000 0.746 270 E HN 0.247 nan 8.360 nan 0.000 0.452 271 Q N 0.071 119.876 119.800 0.009 0.000 2.230 271 Q HA -0.083 4.258 4.340 0.001 0.000 0.202 271 Q C 2.021 178.014 176.000 -0.013 0.000 0.963 271 Q CA 0.598 56.421 55.803 0.033 0.000 0.866 271 Q CB 0.098 28.943 28.738 0.179 0.000 0.931 271 Q HN 0.351 nan 8.270 nan 0.000 0.452 272 L N 0.766 121.981 121.223 -0.014 0.000 2.610 272 L HA -0.024 4.317 4.340 0.001 0.000 0.232 272 L C 1.731 178.575 176.870 -0.042 0.000 1.149 272 L CA 0.573 55.397 54.840 -0.026 0.000 0.872 272 L CB 0.003 42.041 42.059 -0.034 0.000 0.992 272 L HN 0.208 nan 8.230 nan 0.000 0.447 273 S N -1.077 114.590 115.700 -0.055 0.000 2.577 273 S HA 0.162 4.633 4.470 0.001 0.000 0.219 273 S C 0.688 175.244 174.600 -0.074 0.000 0.962 273 S CA -0.740 57.431 58.200 -0.048 0.000 0.921 273 S CB 0.010 63.192 63.200 -0.029 0.000 0.789 273 S HN 0.314 nan 8.310 nan 0.000 0.497 274 R N 0.355 120.758 120.500 -0.161 0.000 2.787 274 R HA 0.558 4.898 4.340 0.001 0.000 0.271 274 R C -1.103 175.102 176.300 -0.159 0.000 0.993 274 R CA -0.661 55.270 56.100 -0.283 0.000 0.993 274 R CB 0.236 29.965 30.300 -0.952 0.000 1.155 274 R HN -0.023 nan 8.270 nan 0.000 0.486 275 T N 3.767 118.317 114.554 -0.006 0.000 2.733 275 T HA 0.261 4.612 4.350 0.001 0.000 0.294 275 T C -2.145 172.661 174.700 0.176 0.000 0.956 275 T CA -1.347 60.809 62.100 0.093 0.000 0.987 275 T CB 1.077 70.023 68.868 0.131 0.000 0.920 275 T HN 0.399 nan 8.240 nan 0.000 0.470 276 P HA 0.141 nan 4.420 nan 0.000 0.266 276 P C -0.139 177.262 177.300 0.168 0.000 1.195 276 P CA -0.200 62.999 63.100 0.164 0.000 0.768 276 P CB 0.992 32.770 31.700 0.130 0.000 0.838 277 R N 2.869 123.473 120.500 0.173 0.000 2.700 277 R HA 0.529 4.869 4.340 0.001 0.000 0.253 277 R C -2.081 174.277 176.300 0.096 0.000 1.091 277 R CA -2.044 54.123 56.100 0.110 0.000 1.104 277 R CB -0.494 29.845 30.300 0.065 0.000 1.202 277 R HN 0.332 nan 8.270 nan 0.000 0.532 278 P HA -0.034 nan 4.420 nan 0.000 0.267 278 P C -1.054 176.301 177.300 0.092 0.000 1.200 278 P CA 0.254 63.398 63.100 0.074 0.000 0.772 278 P CB 0.542 32.274 31.700 0.053 0.000 0.855 279 A N 4.742 127.623 122.820 0.100 0.000 2.388 279 A HA 0.460 4.780 4.320 0.001 0.000 0.257 279 A C -1.891 175.757 177.584 0.108 0.000 1.095 279 A CA -1.140 50.967 52.037 0.117 0.000 0.791 279 A CB -0.801 18.265 19.000 0.110 0.000 1.029 279 A HN 0.431 nan 8.150 nan 0.000 0.489 280 P HA 0.255 nan 4.420 nan 0.000 0.273 280 P C -0.314 177.004 177.300 0.030 0.000 1.250 280 P CA 0.032 63.171 63.100 0.065 0.000 0.793 280 P CB 0.550 32.269 31.700 0.032 0.000 1.011 281 T N 0.647 115.178 114.554 -0.039 0.000 2.945 281 T HA 0.546 4.897 4.350 0.001 0.000 0.286 281 T C -0.285 174.297 174.700 -0.197 0.000 1.025 281 T CA -0.443 61.624 62.100 -0.055 0.000 1.039 281 T CB 0.953 69.800 68.868 -0.035 0.000 1.068 281 T HN 0.308 nan 8.240 nan 0.000 0.497 282 L N 2.750 123.839 121.223 -0.223 0.000 2.376 282 L HA 0.507 4.848 4.340 0.001 0.000 0.275 282 L C -0.851 175.880 176.870 -0.233 0.000 0.987 282 L CA -0.441 54.167 54.840 -0.386 0.000 0.828 282 L CB 1.578 43.232 42.059 -0.674 0.000 1.249 282 L HN 0.783 nan 8.230 nan 0.000 0.409 283 Q N 4.764 124.455 119.800 -0.181 0.000 2.353 283 Q HA 0.783 5.123 4.340 0.001 0.000 0.268 283 Q C -1.874 174.069 176.000 -0.095 0.000 1.045 283 Q CA -0.767 54.977 55.803 -0.097 0.000 0.811 283 Q CB 2.340 31.041 28.738 -0.063 0.000 1.305 283 Q HN 0.630 nan 8.270 nan 0.000 0.447 284 L N 1.844 123.023 121.223 -0.074 0.000 2.342 284 L HA 0.467 4.807 4.340 0.001 0.000 0.271 284 L C 0.030 176.843 176.870 -0.094 0.000 1.008 284 L CA -1.329 53.453 54.840 -0.097 0.000 0.818 284 L CB 1.686 43.615 42.059 -0.217 0.000 1.296 284 L HN 0.773 nan 8.230 nan 0.000 0.427 285 N N 3.937 122.554 118.700 -0.138 0.000 2.374 285 N HA -0.026 4.715 4.740 0.001 0.000 0.269 285 N C -1.686 173.817 175.510 -0.013 0.000 1.310 285 N CA -0.751 52.216 53.050 -0.137 0.000 0.877 285 N CB 1.022 39.318 38.487 -0.318 0.000 1.096 285 N HN 0.407 nan 8.380 nan 0.000 0.484 286 P HA 0.009 nan 4.420 nan 0.000 0.236 286 P C 0.081 177.432 177.300 0.086 0.000 1.177 286 P CA 0.556 63.729 63.100 0.122 0.000 0.773 286 P CB 0.595 32.354 31.700 0.097 0.000 0.878 287 D N 0.453 120.887 120.400 0.056 0.000 2.162 287 D HA -0.004 4.637 4.640 0.001 0.000 0.203 287 D C 0.744 177.123 176.300 0.132 0.000 0.967 287 D CA 1.011 55.062 54.000 0.085 0.000 0.840 287 D CB -0.080 40.738 40.800 0.031 0.000 0.972 287 D HN 0.294 nan 8.370 nan 0.000 0.482 288 K N 0.055 120.493 120.400 0.063 0.000 2.172 288 K HA 0.300 4.620 4.320 0.001 0.000 0.276 288 K C 0.039 176.794 176.600 0.259 0.000 1.013 288 K CA -0.208 56.165 56.287 0.144 0.000 0.913 288 K CB 1.492 33.956 32.500 -0.060 0.000 1.055 288 K HN 0.040 nan 8.250 nan 0.000 0.461 289 H N -0.148 119.116 119.070 0.323 0.000 2.735 289 H HA 0.019 4.575 4.556 0.001 0.000 0.250 289 H C -0.457 174.986 175.328 0.191 0.000 0.948 289 H CA -0.051 56.156 56.048 0.265 0.000 1.137 289 H CB 0.537 30.334 29.762 0.058 0.000 1.440 289 H HN 0.607 nan 8.280 nan 0.000 0.444 290 D N 1.754 122.315 120.400 0.268 0.000 2.359 290 D HA 0.008 4.648 4.640 0.001 0.000 0.250 290 D C 1.639 178.017 176.300 0.131 0.000 1.264 290 D CA -0.126 53.942 54.000 0.113 0.000 0.911 290 D CB 0.276 41.145 40.800 0.116 0.000 1.056 290 D HN 0.455 nan 8.370 nan 0.000 0.499 291 I N 0.604 121.076 120.570 -0.163 0.000 2.502 291 I HA -0.207 3.964 4.170 0.001 0.000 0.258 291 I C 0.876 177.047 176.117 0.090 0.000 1.172 291 I CA 0.982 62.064 61.300 -0.363 0.000 1.430 291 I CB -0.354 37.327 38.000 -0.532 0.000 1.086 291 I HN 0.204 nan 8.210 nan 0.000 0.440 292 F N 1.608 121.623 119.950 0.109 0.000 2.641 292 F HA -0.042 4.486 4.527 0.001 0.000 0.298 292 F C 1.637 177.535 175.800 0.164 0.000 1.146 292 F CA 0.832 58.925 58.000 0.154 0.000 1.464 292 F CB -0.885 38.169 39.000 0.090 0.000 1.101 292 F HN 0.288 nan 8.300 nan 0.000 0.585 293 D N -1.455 119.184 120.400 0.399 0.000 2.440 293 D HA 0.042 4.683 4.640 0.001 0.000 0.216 293 D C 0.078 176.596 176.300 0.363 0.000 1.150 293 D CA 0.008 54.179 54.000 0.285 0.000 0.832 293 D CB -0.024 40.905 40.800 0.215 0.000 0.992 293 D HN -0.184 nan 8.370 nan 0.000 0.502 294 F N 1.361 121.421 119.950 0.182 0.000 2.459 294 F HA 0.273 4.800 4.527 0.001 0.000 0.346 294 F C 0.961 176.859 175.800 0.163 0.000 1.128 294 F CA -0.182 57.893 58.000 0.126 0.000 1.268 294 F CB 0.670 39.713 39.000 0.072 0.000 1.161 294 F HN -0.123 nan 8.300 nan 0.000 0.583 295 D N 2.101 122.570 120.400 0.115 0.000 2.423 295 D HA 0.264 4.905 4.640 0.001 0.000 0.235 295 D C 1.245 177.567 176.300 0.036 0.000 1.011 295 D CA -0.429 53.635 54.000 0.106 0.000 0.963 295 D CB 1.377 42.209 40.800 0.054 0.000 1.349 295 D HN 0.227 nan 8.370 nan 0.000 0.508 296 M N 0.301 119.916 119.600 0.025 0.000 2.089 296 M HA -0.188 4.293 4.480 0.001 0.000 0.257 296 M C 1.393 177.677 176.300 -0.026 0.000 1.071 296 M CA 1.761 57.050 55.300 -0.018 0.000 1.096 296 M CB -0.849 31.745 32.600 -0.010 0.000 1.330 296 M HN 0.326 nan 8.290 nan 0.000 0.403 297 K N 0.074 120.455 120.400 -0.031 0.000 2.585 297 K HA -0.124 4.197 4.320 0.001 0.000 0.194 297 K C 1.061 177.602 176.600 -0.099 0.000 1.037 297 K CA 0.573 56.829 56.287 -0.053 0.000 0.964 297 K CB -0.174 32.297 32.500 -0.048 0.000 0.787 297 K HN 0.391 nan 8.250 nan 0.000 0.488 298 D N 0.357 120.670 120.400 -0.146 0.000 2.333 298 D HA 0.042 4.682 4.640 0.001 0.000 0.208 298 D C 0.178 176.408 176.300 -0.117 0.000 0.984 298 D CA 0.646 54.482 54.000 -0.273 0.000 0.873 298 D CB 0.379 40.747 40.800 -0.720 0.000 0.935 298 D HN 0.127 nan 8.370 nan 0.000 0.521 299 I N 1.041 121.598 120.570 -0.021 0.000 2.355 299 I HA 0.206 4.376 4.170 0.001 0.000 0.288 299 I C -0.161 175.961 176.117 0.008 0.000 0.999 299 I CA -0.405 60.907 61.300 0.019 0.000 1.163 299 I CB 1.649 39.681 38.000 0.053 0.000 1.316 299 I HN -0.488 nan 8.210 nan 0.000 0.454 300 K N 5.934 126.305 120.400 -0.048 0.000 2.413 300 K HA 0.530 4.850 4.320 0.001 0.000 0.257 300 K C -1.269 175.220 176.600 -0.186 0.000 0.946 300 K CA -0.770 55.472 56.287 -0.075 0.000 0.823 300 K CB 2.132 34.589 32.500 -0.073 0.000 1.109 300 K HN 0.330 nan 8.250 nan 0.000 0.427 301 L N 5.037 126.103 121.223 -0.261 0.000 2.265 301 L HA 0.368 4.709 4.340 0.001 0.000 0.288 301 L C -1.227 175.486 176.870 -0.263 0.000 1.058 301 L CA -0.164 54.384 54.840 -0.488 0.000 0.809 301 L CB 0.429 41.947 42.059 -0.901 0.000 1.179 301 L HN 0.532 nan 8.230 nan 0.000 0.429 302 L N 5.460 126.557 121.223 -0.210 0.000 2.289 302 L HA 0.363 4.703 4.340 0.001 0.000 0.285 302 L C 0.139 176.978 176.870 -0.052 0.000 1.049 302 L CA -0.951 53.826 54.840 -0.104 0.000 0.804 302 L CB 1.039 43.051 42.059 -0.079 0.000 1.195 302 L HN 0.953 nan 8.230 nan 0.000 0.428 303 N N 1.643 120.331 118.700 -0.019 0.000 2.652 303 N HA -0.339 4.401 4.740 0.001 0.000 0.281 303 N C -1.024 174.522 175.510 0.060 0.000 1.084 303 N CA 0.599 53.654 53.050 0.008 0.000 0.775 303 N CB -1.368 37.117 38.487 -0.003 0.000 0.923 303 N HN 0.553 nan 8.380 nan 0.000 0.558 304 Y N 1.110 121.359 120.300 -0.085 0.000 2.434 304 Y HA 0.436 4.987 4.550 0.001 0.000 0.341 304 Y C -0.546 175.322 175.900 -0.054 0.000 0.965 304 Y CA -1.966 56.088 58.100 -0.076 0.000 1.205 304 Y CB 0.899 39.288 38.460 -0.119 0.000 1.121 304 Y HN 0.433 nan 8.280 nan 0.000 0.507 305 D N 9.386 129.632 120.400 -0.256 0.000 2.479 305 D HA 0.350 4.990 4.640 0.001 0.000 0.247 305 D C -2.922 173.140 176.300 -0.396 0.000 1.119 305 D CA -1.959 51.858 54.000 -0.305 0.000 0.922 305 D CB 0.852 41.556 40.800 -0.160 0.000 1.014 305 D HN 0.303 nan 8.370 nan 0.000 0.510 306 P HA 0.252 nan 4.420 nan 0.000 0.285 306 P C -0.761 176.420 177.300 -0.198 0.000 1.280 306 P CA -0.612 62.252 63.100 -0.394 0.000 0.862 306 P CB 1.127 32.444 31.700 -0.638 0.000 1.153 307 Y N 0.614 120.847 120.300 -0.112 0.000 2.299 307 Y HA 0.192 4.742 4.550 0.001 0.000 0.335 307 Y C -1.154 174.722 175.900 -0.040 0.000 1.287 307 Y CA -1.453 56.616 58.100 -0.051 0.000 1.424 307 Y CB -0.695 37.761 38.460 -0.005 0.000 1.326 307 Y HN 0.316 nan 8.280 nan 0.000 0.567 308 P HA -0.002 nan 4.420 nan 0.000 0.270 308 P C -0.981 176.380 177.300 0.102 0.000 1.221 308 P CA -0.142 63.009 63.100 0.085 0.000 0.788 308 P CB 0.413 32.161 31.700 0.079 0.000 0.904 309 A N 1.870 124.736 122.820 0.077 0.000 2.407 309 A HA 0.428 4.748 4.320 0.001 0.000 0.248 309 A C 0.326 177.970 177.584 0.100 0.000 1.082 309 A CA -0.366 51.721 52.037 0.082 0.000 0.785 309 A CB -0.364 18.676 19.000 0.066 0.000 1.020 309 A HN 0.450 nan 8.150 nan 0.000 0.489 310 I N 1.898 122.543 120.570 0.125 0.000 2.389 310 I HA 0.253 4.424 4.170 0.001 0.000 0.288 310 I C 0.004 176.233 176.117 0.187 0.000 0.999 310 I CA -0.427 60.981 61.300 0.180 0.000 1.129 310 I CB 1.766 39.944 38.000 0.298 0.000 1.288 310 I HN 0.660 nan 8.210 nan 0.000 0.444 311 K N 4.759 125.247 120.400 0.146 0.000 2.098 311 K HA 0.844 5.165 4.320 0.001 0.000 0.261 311 K C -0.563 176.127 176.600 0.150 0.000 0.987 311 K CA -0.532 55.829 56.287 0.124 0.000 0.916 311 K CB 1.993 34.540 32.500 0.079 0.000 1.039 311 K HN 0.727 nan 8.250 nan 0.000 0.455 312 A N 2.466 125.363 122.820 0.129 0.000 2.589 312 A HA 0.472 4.793 4.320 0.001 0.000 0.296 312 A C -2.741 174.880 177.584 0.062 0.000 1.062 312 A CA -1.264 50.823 52.037 0.082 0.000 0.686 312 A CB 0.965 20.007 19.000 0.070 0.000 1.282 312 A HN 0.559 nan 8.150 nan 0.000 0.404 313 P HA 0.403 nan 4.420 nan 0.000 0.275 313 P C -0.396 177.012 177.300 0.180 0.000 1.228 313 P CA -0.119 63.045 63.100 0.107 0.000 0.786 313 P CB 0.954 32.707 31.700 0.089 0.000 0.927 314 V N 2.146 122.106 119.914 0.076 0.000 2.555 314 V HA 0.245 4.365 4.120 0.001 0.000 0.286 314 V C 0.988 177.045 176.094 -0.062 0.000 1.044 314 V CA -0.411 61.916 62.300 0.046 0.000 1.026 314 V CB 0.593 32.408 31.823 -0.013 0.000 0.981 314 V HN 0.769 nan 8.190 nan 0.000 0.480 315 A N 6.295 128.991 122.820 -0.207 0.000 2.438 315 A HA 0.561 4.881 4.320 0.001 0.000 0.280 315 A C -0.003 177.398 177.584 -0.305 0.000 1.160 315 A CA -0.111 51.655 52.037 -0.450 0.000 0.821 315 A CB -0.168 18.047 19.000 -1.309 0.000 1.101 315 A HN 1.132 nan 8.150 nan 0.000 0.515 316 V N 0.000 119.801 119.914 -0.188 0.000 2.409 316 V HA 0.000 4.120 4.120 0.001 0.000 0.244 316 V CA 0.000 62.263 62.300 -0.062 0.000 1.235 316 V CB 0.000 31.756 31.823 -0.112 0.000 1.184 316 V HN 0.000 nan 8.190 nan 0.000 0.556