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 1e2t_1_D DATA FIRST_RESID 0 DATA SEQUENCE HMTSFLHAYF TRLHCQPLGV PTVEALRTLH LAHNCAIPFE NLDVLLPREI DATA SEQUENCE QLDETALEEK LLYARRGGYC FELNGLFERA LRDIGFNVRS LLGRVILSHP DATA SEQUENCE ASLPPRTHRL LLVDVEDEQW IADVGFGGQT LTAPLRLQAE IAQQTPHGEY DATA SEQUENCE RLMQEGSTWI LQFRHHEHWQ SMYCFDLGVQ QQSDHVMGNF WSAHWPQSHF DATA SEQUENCE RHHLLMCRHL PDGGKLTLTN FHFTRYHQGH AVEQVNVPDV PSLYQLLQQQ DATA SEQUENCE FGLGVNDVKH GFTEAELAAV MAAF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.418 175.328 0.150 0.000 0.993 0 H CA 0.000 56.106 56.048 0.097 0.000 1.023 0 H CB 0.000 29.814 29.762 0.086 0.000 1.292 1 M N 3.833 123.491 119.600 0.097 0.000 2.215 1 M HA 0.122 4.601 4.480 -0.000 0.000 0.251 1 M C -0.414 176.037 176.300 0.251 0.000 0.987 1 M CA -0.506 54.968 55.300 0.289 0.000 1.025 1 M CB 1.316 34.046 32.600 0.217 0.000 2.064 1 M HN 0.764 nan 8.290 nan 0.000 0.473 2 T N -0.643 114.146 114.554 0.393 0.000 2.813 2 T HA 0.157 4.507 4.350 -0.000 0.000 0.297 2 T C 1.153 176.001 174.700 0.248 0.000 1.036 2 T CA 0.156 62.446 62.100 0.316 0.000 1.044 2 T CB 1.493 70.528 68.868 0.279 0.000 0.993 2 T HN 0.658 nan 8.240 nan 0.000 0.535 3 S N 0.931 116.760 115.700 0.215 0.000 2.380 3 S HA -0.182 4.288 4.470 -0.000 0.000 0.229 3 S C 1.498 176.267 174.600 0.282 0.000 1.043 3 S CA 1.708 60.036 58.200 0.215 0.000 1.038 3 S CB -0.979 62.334 63.200 0.187 0.000 0.872 3 S HN 0.693 nan 8.310 nan 0.000 0.456 4 F N 1.873 121.900 119.950 0.128 0.000 2.022 4 F HA 0.020 4.547 4.527 -0.000 0.000 0.293 4 F C 1.914 177.757 175.800 0.072 0.000 1.142 4 F CA 1.499 59.543 58.000 0.074 0.000 1.177 4 F CB -1.126 37.871 39.000 -0.005 0.000 0.982 4 F HN 0.251 nan 8.300 nan 0.000 0.473 5 L N 0.790 121.970 121.223 -0.073 0.000 2.230 5 L HA -0.296 4.044 4.340 -0.000 0.000 0.217 5 L C 2.336 179.102 176.870 -0.174 0.000 1.090 5 L CA 2.286 56.976 54.840 -0.249 0.000 0.771 5 L CB -1.557 40.548 42.059 0.078 0.000 0.892 5 L HN 0.484 nan 8.230 nan 0.000 0.438 6 H N -0.566 118.487 119.070 -0.028 0.000 2.269 6 H HA -0.060 4.496 4.556 -0.000 0.000 0.299 6 H C 2.029 177.369 175.328 0.020 0.000 1.058 6 H CA 2.062 58.162 56.048 0.087 0.000 1.246 6 H CB -0.400 29.423 29.762 0.101 0.000 1.376 6 H HN 0.279 nan 8.280 nan 0.000 0.503 7 A N -0.456 122.250 122.820 -0.189 0.000 2.186 7 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 7 A C 2.200 179.623 177.584 -0.269 0.000 1.159 7 A CA 1.458 53.365 52.037 -0.217 0.000 0.680 7 A CB -1.221 17.824 19.000 0.075 0.000 0.787 7 A HN 0.696 nan 8.150 nan 0.000 0.467 8 Y N -0.413 119.534 120.300 -0.589 0.000 2.109 8 Y HA -0.143 4.407 4.550 -0.000 0.000 0.285 8 Y C 1.825 177.466 175.900 -0.430 0.000 1.131 8 Y CA 1.569 59.260 58.100 -0.681 0.000 1.121 8 Y CB -0.640 37.198 38.460 -1.035 0.000 0.987 8 Y HN 0.289 nan 8.280 nan 0.000 0.495 9 F N 0.239 120.022 119.950 -0.279 0.000 2.134 9 F HA -0.197 4.330 4.527 -0.000 0.000 0.299 9 F C 2.525 178.153 175.800 -0.287 0.000 1.097 9 F CA 1.865 59.699 58.000 -0.278 0.000 1.264 9 F CB -1.448 37.493 39.000 -0.099 0.000 1.001 9 F HN -0.017 nan 8.300 nan 0.000 0.479 10 T N -0.350 114.140 114.554 -0.106 0.000 2.684 10 T HA -0.266 4.084 4.350 -0.000 0.000 0.267 10 T C 2.125 176.707 174.700 -0.198 0.000 1.036 10 T CA 1.747 63.759 62.100 -0.147 0.000 1.148 10 T CB -0.337 68.393 68.868 -0.230 0.000 0.863 10 T HN 0.164 nan 8.240 nan 0.000 0.436 11 R N 0.536 120.859 120.500 -0.296 0.000 2.115 11 R HA 0.116 4.456 4.340 -0.000 0.000 0.230 11 R C 2.042 177.984 176.300 -0.597 0.000 1.111 11 R CA 0.804 56.665 56.100 -0.398 0.000 0.976 11 R CB -0.312 29.789 30.300 -0.332 0.000 0.870 11 R HN 0.356 nan 8.270 nan 0.000 0.445 12 L N 0.815 121.718 121.223 -0.533 0.000 2.622 12 L HA -0.030 4.310 4.340 -0.000 0.000 0.233 12 L C -0.176 176.551 176.870 -0.238 0.000 1.156 12 L CA 0.167 54.733 54.840 -0.458 0.000 0.866 12 L CB -0.521 41.251 42.059 -0.478 0.000 0.980 12 L HN 0.415 nan 8.230 nan 0.000 0.448 13 H N -1.358 117.649 119.070 -0.104 0.000 2.604 13 H HA -0.194 4.362 4.556 -0.000 0.000 0.321 13 H C 0.094 175.393 175.328 -0.047 0.000 1.132 13 H CA 0.744 56.756 56.048 -0.060 0.000 1.129 13 H CB -1.834 27.901 29.762 -0.045 0.000 1.526 13 H HN 0.464 nan 8.280 nan 0.000 0.415 14 C N 0.658 119.985 119.300 0.045 0.000 3.080 14 C HA 0.595 5.054 4.460 -0.000 0.000 0.307 14 C C -0.171 174.785 174.990 -0.057 0.000 1.311 14 C CA -0.736 58.289 59.018 0.012 0.000 1.533 14 C CB 2.139 29.892 27.740 0.022 0.000 1.970 14 C HN 0.602 nan 8.230 nan 0.000 0.467 15 Q N 2.337 122.066 119.800 -0.119 0.000 2.243 15 Q HA 0.565 4.905 4.340 -0.000 0.000 0.252 15 Q C -2.306 173.398 176.000 -0.494 0.000 0.909 15 Q CA -1.116 54.559 55.803 -0.213 0.000 0.922 15 Q CB 1.098 29.761 28.738 -0.125 0.000 1.215 15 Q HN 0.588 nan 8.270 nan 0.000 0.427 16 P HA -0.052 nan 4.420 nan 0.000 0.268 16 P C -1.136 175.804 177.300 -0.600 0.000 1.189 16 P CA 0.623 63.086 63.100 -1.063 0.000 0.771 16 P CB 0.396 31.836 31.700 -0.435 0.000 0.822 17 L N 0.849 121.805 121.223 -0.445 0.000 2.493 17 L HA 0.495 4.835 4.340 -0.000 0.000 0.265 17 L C 0.954 177.914 176.870 0.149 0.000 0.954 17 L CA -0.250 54.570 54.840 -0.034 0.000 0.844 17 L CB 2.373 44.494 42.059 0.104 0.000 1.302 17 L HN 0.518 nan 8.230 nan 0.000 0.405 18 G N 1.817 110.685 108.800 0.114 0.000 2.945 18 G HA2 0.261 4.221 3.960 -0.000 0.000 0.225 18 G HA3 0.261 4.221 3.960 -0.000 0.000 0.225 18 G C -0.092 174.864 174.900 0.092 0.000 1.046 18 G CA 0.173 45.360 45.100 0.145 0.000 0.842 18 G HN 0.239 nan 8.290 nan 0.000 0.543 19 V N 3.444 123.389 119.914 0.051 0.000 2.328 19 V HA 0.321 4.441 4.120 -0.000 0.000 0.278 19 V C -2.041 173.982 176.094 -0.117 0.000 1.021 19 V CA -1.846 60.438 62.300 -0.027 0.000 0.838 19 V CB 1.813 33.621 31.823 -0.024 0.000 0.999 19 V HN 0.100 nan 8.190 nan 0.000 0.447 20 P HA 0.140 nan 4.420 nan 0.000 0.266 20 P C -0.140 176.716 177.300 -0.740 0.000 1.419 20 P CA 0.376 62.854 63.100 -1.037 0.000 1.112 20 P CB 0.091 31.076 31.700 -1.191 0.000 1.438 21 T N -1.566 112.760 114.554 -0.379 0.000 2.901 21 T HA 0.240 4.590 4.350 -0.000 0.000 0.293 21 T C 1.103 175.787 174.700 -0.026 0.000 1.084 21 T CA -0.747 61.259 62.100 -0.157 0.000 1.008 21 T CB 1.081 69.907 68.868 -0.070 0.000 1.170 21 T HN -0.109 nan 8.240 nan 0.000 0.509 22 V N 0.841 120.701 119.914 -0.089 0.000 2.453 22 V HA -0.134 3.986 4.120 -0.000 0.000 0.252 22 V C 2.762 178.789 176.094 -0.112 0.000 1.068 22 V CA 2.469 64.632 62.300 -0.230 0.000 1.070 22 V CB -0.955 30.688 31.823 -0.300 0.000 0.664 22 V HN 1.004 nan 8.190 nan 0.000 0.461 23 E N 0.178 120.366 120.200 -0.020 0.000 2.107 23 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 23 E C 2.186 178.833 176.600 0.078 0.000 0.982 23 E CA 1.316 57.729 56.400 0.022 0.000 0.809 23 E CB -0.451 29.268 29.700 0.031 0.000 0.756 23 E HN 0.542 nan 8.360 nan 0.000 0.459 24 A N 0.653 123.554 122.820 0.136 0.000 1.902 24 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 24 A C 2.295 180.050 177.584 0.285 0.000 1.181 24 A CA 1.313 53.495 52.037 0.242 0.000 0.623 24 A CB -0.784 18.418 19.000 0.338 0.000 0.818 24 A HN 0.375 nan 8.150 nan 0.000 0.443 25 L N -0.958 120.441 121.223 0.293 0.000 1.976 25 L HA -0.213 4.127 4.340 -0.000 0.000 0.209 25 L C 2.844 179.801 176.870 0.145 0.000 1.071 25 L CA 1.401 56.328 54.840 0.144 0.000 0.746 25 L CB -0.395 41.672 42.059 0.013 0.000 0.890 25 L HN 0.351 nan 8.230 nan 0.000 0.432 26 R N -0.342 120.192 120.500 0.055 0.000 2.159 26 R HA -0.243 4.097 4.340 -0.000 0.000 0.252 26 R C 2.089 178.458 176.300 0.116 0.000 1.144 26 R CA 2.383 58.514 56.100 0.052 0.000 0.961 26 R CB -1.489 28.822 30.300 0.018 0.000 0.877 26 R HN 0.623 nan 8.270 nan 0.000 0.444 27 T N -1.142 113.487 114.554 0.125 0.000 2.852 27 T HA 0.052 4.402 4.350 -0.000 0.000 0.256 27 T C 2.273 177.058 174.700 0.143 0.000 1.038 27 T CA 0.382 62.557 62.100 0.125 0.000 1.141 27 T CB -0.494 68.435 68.868 0.102 0.000 0.869 27 T HN 0.095 nan 8.240 nan 0.000 0.439 28 L N 0.551 121.879 121.223 0.175 0.000 2.081 28 L HA -0.193 4.147 4.340 -0.000 0.000 0.212 28 L C 3.072 179.964 176.870 0.038 0.000 1.080 28 L CA 1.794 56.727 54.840 0.155 0.000 0.754 28 L CB -0.770 41.450 42.059 0.270 0.000 0.893 28 L HN 0.431 nan 8.230 nan 0.000 0.433 29 H N 0.316 119.396 119.070 0.018 0.000 2.267 29 H HA -0.214 4.342 4.556 -0.000 0.000 0.297 29 H C 2.335 177.650 175.328 -0.023 0.000 1.080 29 H CA 2.044 58.064 56.048 -0.046 0.000 1.278 29 H CB -0.243 29.590 29.762 0.118 0.000 1.365 29 H HN 0.256 nan 8.280 nan 0.000 0.489 30 L N 0.191 121.576 121.223 0.271 0.000 2.083 30 L HA -0.182 4.158 4.340 -0.000 0.000 0.209 30 L C 2.827 179.783 176.870 0.143 0.000 1.083 30 L CA 1.115 56.088 54.840 0.222 0.000 0.752 30 L CB -0.514 41.659 42.059 0.191 0.000 0.899 30 L HN 0.327 nan 8.230 nan 0.000 0.433 31 A N -0.754 122.115 122.820 0.081 0.000 1.851 31 A HA -0.354 3.966 4.320 -0.000 0.000 0.216 31 A C 2.008 179.563 177.584 -0.048 0.000 1.195 31 A CA 2.111 54.154 52.037 0.009 0.000 0.622 31 A CB -1.090 17.889 19.000 -0.035 0.000 0.831 31 A HN 0.604 nan 8.150 nan 0.000 0.444 32 H N -0.155 118.789 119.070 -0.210 0.000 2.265 32 H HA -0.183 4.373 4.556 -0.000 0.000 0.295 32 H C 2.004 177.236 175.328 -0.160 0.000 1.084 32 H CA 2.246 58.126 56.048 -0.280 0.000 1.261 32 H CB -0.267 29.170 29.762 -0.543 0.000 1.360 32 H HN 0.639 nan 8.280 nan 0.000 0.487 33 N N -1.173 117.590 118.700 0.105 0.000 2.417 33 N HA -0.180 4.560 4.740 -0.000 0.000 0.187 33 N C 1.095 176.661 175.510 0.094 0.000 1.027 33 N CA 1.128 54.219 53.050 0.067 0.000 0.891 33 N CB 0.046 38.618 38.487 0.142 0.000 0.956 33 N HN 0.361 nan 8.380 nan 0.000 0.442 34 C N -1.403 117.961 119.300 0.106 0.000 2.935 34 C HA 0.414 4.874 4.460 -0.000 0.000 0.308 34 C C 2.500 177.537 174.990 0.078 0.000 1.263 34 C CA -0.338 58.761 59.018 0.135 0.000 1.738 34 C CB -0.500 27.329 27.740 0.148 0.000 2.237 34 C HN 0.480 nan 8.230 nan 0.000 0.600 35 A N 0.750 123.558 122.820 -0.019 0.000 1.862 35 A HA 0.318 4.638 4.320 -0.000 0.000 0.211 35 A C 0.804 178.337 177.584 -0.084 0.000 1.220 35 A CA 0.762 52.739 52.037 -0.100 0.000 0.616 35 A CB -0.377 18.455 19.000 -0.280 0.000 0.878 35 A HN 0.486 nan 8.150 nan 0.000 0.453 36 I N 2.921 123.411 120.570 -0.133 0.000 2.281 36 I HA 0.204 4.374 4.170 -0.000 0.000 0.293 36 I C -2.174 173.983 176.117 0.067 0.000 1.085 36 I CA -2.011 59.248 61.300 -0.068 0.000 1.257 36 I CB 1.044 38.937 38.000 -0.179 0.000 1.430 36 I HN 0.228 nan 8.210 nan 0.000 0.489 37 P HA -0.027 nan 4.420 nan 0.000 0.272 37 P C -0.751 176.641 177.300 0.154 0.000 1.230 37 P CA -0.184 63.021 63.100 0.175 0.000 0.788 37 P CB 0.775 32.609 31.700 0.223 0.000 0.949 38 F N 1.844 121.819 119.950 0.043 0.000 2.421 38 F HA 0.313 4.840 4.527 -0.000 0.000 0.358 38 F C 0.292 176.090 175.800 -0.004 0.000 1.115 38 F CA -0.046 57.974 58.000 0.032 0.000 1.160 38 F CB 0.415 39.436 39.000 0.036 0.000 1.123 38 F HN 0.293 nan 8.300 nan 0.000 0.508 39 E N 5.398 125.348 120.200 -0.416 0.000 2.383 39 E HA 0.208 4.558 4.350 -0.000 0.000 0.275 39 E C -1.377 174.926 176.600 -0.494 0.000 0.918 39 E CA -0.624 55.597 56.400 -0.299 0.000 0.764 39 E CB 1.662 31.249 29.700 -0.187 0.000 1.252 39 E HN 0.709 nan 8.360 nan 0.000 0.449 40 N N 4.586 123.095 118.700 -0.318 0.000 2.365 40 N HA 0.004 4.744 4.740 -0.000 0.000 0.257 40 N C 0.719 176.060 175.510 -0.283 0.000 1.287 40 N CA -0.267 52.562 53.050 -0.368 0.000 0.882 40 N CB 0.154 38.636 38.487 -0.008 0.000 1.250 40 N HN 0.376 nan 8.380 nan 0.000 0.507 41 L N 1.226 122.273 121.223 -0.292 0.000 2.201 41 L HA 0.072 4.412 4.340 -0.000 0.000 0.212 41 L C 0.629 177.301 176.870 -0.330 0.000 1.105 41 L CA 1.713 56.371 54.840 -0.304 0.000 0.775 41 L CB -0.703 41.125 42.059 -0.385 0.000 0.913 41 L HN 0.016 nan 8.230 nan 0.000 0.440 42 D N -1.680 118.515 120.400 -0.342 0.000 2.312 42 D HA -0.099 4.541 4.640 -0.000 0.000 0.211 42 D C 2.211 178.347 176.300 -0.273 0.000 0.964 42 D CA 0.747 54.569 54.000 -0.297 0.000 0.877 42 D CB 0.223 40.844 40.800 -0.298 0.000 0.924 42 D HN 0.205 nan 8.370 nan 0.000 0.515 43 V N 0.325 120.060 119.914 -0.299 0.000 2.407 43 V HA -0.128 3.992 4.120 -0.000 0.000 0.245 43 V C 2.234 178.204 176.094 -0.206 0.000 1.041 43 V CA 1.032 63.173 62.300 -0.264 0.000 1.040 43 V CB -0.309 31.373 31.823 -0.236 0.000 0.671 43 V HN 0.239 nan 8.190 nan 0.000 0.455 44 L N 0.088 121.208 121.223 -0.173 0.000 2.023 44 L HA 0.011 4.351 4.340 -0.000 0.000 0.205 44 L C 0.941 177.709 176.870 -0.169 0.000 1.073 44 L CA 0.678 55.432 54.840 -0.143 0.000 0.745 44 L CB -0.668 41.330 42.059 -0.102 0.000 0.900 44 L HN 0.317 nan 8.230 nan 0.000 0.435 45 L N -0.287 120.820 121.223 -0.193 0.000 2.361 45 L HA 0.330 4.670 4.340 -0.000 0.000 0.278 45 L C -2.304 174.480 176.870 -0.144 0.000 1.113 45 L CA -1.909 52.832 54.840 -0.165 0.000 0.849 45 L CB -1.021 40.929 42.059 -0.183 0.000 1.155 45 L HN -0.155 nan 8.230 nan 0.000 0.452 46 P HA 0.051 nan 4.420 nan 0.000 0.261 46 P C -0.584 176.674 177.300 -0.071 0.000 1.183 46 P CA 0.071 63.119 63.100 -0.085 0.000 0.761 46 P CB 0.613 32.285 31.700 -0.046 0.000 0.785 47 R N 2.267 122.720 120.500 -0.079 0.000 3.008 47 R HA 0.089 4.429 4.340 -0.000 0.000 0.284 47 R C -0.626 175.634 176.300 -0.066 0.000 1.187 47 R CA -0.464 55.598 56.100 -0.063 0.000 1.139 47 R CB 1.001 31.246 30.300 -0.091 0.000 1.273 47 R HN 0.342 nan 8.270 nan 0.000 0.410 48 E N 3.957 124.151 120.200 -0.009 0.000 2.442 48 E HA 0.004 4.354 4.350 -0.000 0.000 0.262 48 E C 0.052 176.628 176.600 -0.039 0.000 1.004 48 E CA 0.503 56.913 56.400 0.017 0.000 0.928 48 E CB 0.676 30.410 29.700 0.057 0.000 0.937 48 E HN 0.445 nan 8.360 nan 0.000 0.446 49 I N 4.549 125.104 120.570 -0.025 0.000 2.307 49 I HA 0.010 4.180 4.170 -0.000 0.000 0.287 49 I C 0.520 176.629 176.117 -0.013 0.000 1.054 49 I CA -0.587 60.679 61.300 -0.057 0.000 1.218 49 I CB 0.597 38.567 38.000 -0.050 0.000 1.398 49 I HN 0.083 nan 8.210 nan 0.000 0.475 50 Q N 6.586 126.371 119.800 -0.025 0.000 2.354 50 Q HA 0.321 4.660 4.340 -0.000 0.000 0.244 50 Q C 0.275 176.277 176.000 0.003 0.000 0.969 50 Q CA -0.098 55.704 55.803 -0.001 0.000 0.885 50 Q CB 2.063 30.806 28.738 0.008 0.000 1.241 50 Q HN 0.685 nan 8.270 nan 0.000 0.461 51 L N 0.982 122.210 121.223 0.008 0.000 3.122 51 L HA 0.138 4.478 4.340 -0.000 0.000 0.274 51 L C 0.127 176.997 176.870 -0.000 0.000 1.222 51 L CA -0.186 54.663 54.840 0.015 0.000 1.028 51 L CB 0.394 42.471 42.059 0.031 0.000 1.386 51 L HN 0.620 nan 8.230 nan 0.000 0.578 52 D N 1.095 121.490 120.400 -0.008 0.000 2.304 52 D HA 0.018 4.658 4.640 -0.000 0.000 0.250 52 D C -0.023 176.248 176.300 -0.047 0.000 1.107 52 D CA -0.416 53.569 54.000 -0.025 0.000 0.885 52 D CB 1.164 41.953 40.800 -0.018 0.000 1.192 52 D HN 0.266 nan 8.370 nan 0.000 0.436 53 E N 1.433 121.579 120.200 -0.089 0.000 2.463 53 E HA 0.095 4.445 4.350 -0.000 0.000 0.248 53 E C -0.351 176.182 176.600 -0.112 0.000 1.106 53 E CA -0.200 56.107 56.400 -0.155 0.000 0.946 53 E CB 0.405 29.955 29.700 -0.250 0.000 0.971 53 E HN 0.592 nan 8.360 nan 0.000 0.478 54 T N 1.535 116.046 114.554 -0.071 0.000 4.099 54 T HA -0.059 4.291 4.350 -0.000 0.000 0.323 54 T C 1.222 175.935 174.700 0.022 0.000 1.346 54 T CA 0.224 62.313 62.100 -0.017 0.000 1.799 54 T CB -1.247 67.623 68.868 0.005 0.000 0.926 54 T HN 0.468 nan 8.240 nan 0.000 0.642 55 A N 1.175 124.015 122.820 0.032 0.000 1.872 55 A HA 0.289 4.609 4.320 -0.000 0.000 0.214 55 A C 2.103 179.737 177.584 0.083 0.000 1.187 55 A CA 1.424 53.515 52.037 0.091 0.000 0.614 55 A CB -0.800 18.239 19.000 0.066 0.000 0.826 55 A HN 0.498 nan 8.150 nan 0.000 0.442 56 L N -0.617 120.618 121.223 0.021 0.000 2.042 56 L HA -0.253 4.087 4.340 -0.000 0.000 0.210 56 L C 2.710 179.591 176.870 0.018 0.000 1.076 56 L CA 2.060 56.910 54.840 0.016 0.000 0.749 56 L CB -0.545 41.506 42.059 -0.014 0.000 0.893 56 L HN 0.615 nan 8.230 nan 0.000 0.432 57 E N 0.479 120.667 120.200 -0.020 0.000 2.031 57 E HA -0.253 4.097 4.350 -0.000 0.000 0.193 57 E C 1.918 178.360 176.600 -0.263 0.000 0.994 57 E CA 1.575 57.927 56.400 -0.079 0.000 0.800 57 E CB 0.051 29.706 29.700 -0.076 0.000 0.752 57 E HN 0.519 nan 8.360 nan 0.000 0.447 58 E N 0.097 120.220 120.200 -0.129 0.000 2.338 58 E HA -0.152 4.198 4.350 -0.000 0.000 0.197 58 E C 1.903 178.546 176.600 0.072 0.000 1.007 58 E CA 0.562 56.938 56.400 -0.039 0.000 0.849 58 E CB 0.098 29.831 29.700 0.054 0.000 0.774 58 E HN 0.130 nan 8.360 nan 0.000 0.506 59 K N 0.727 121.248 120.400 0.200 0.000 2.108 59 K HA 0.051 4.371 4.320 -0.000 0.000 0.204 59 K C 2.029 178.718 176.600 0.148 0.000 1.036 59 K CA 0.208 56.717 56.287 0.369 0.000 0.965 59 K CB 0.203 32.823 32.500 0.201 0.000 0.804 59 K HN 0.043 nan 8.250 nan 0.000 0.454 60 L N 1.290 122.551 121.223 0.064 0.000 2.156 60 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 60 L C 2.181 179.043 176.870 -0.015 0.000 1.095 60 L CA 0.785 55.641 54.840 0.028 0.000 0.770 60 L CB -0.260 41.825 42.059 0.044 0.000 0.914 60 L HN 0.209 nan 8.230 nan 0.000 0.439 61 L N -2.151 119.032 121.223 -0.067 0.000 2.228 61 L HA -0.031 4.309 4.340 -0.000 0.000 0.196 61 L C 2.596 179.469 176.870 0.005 0.000 1.162 61 L CA 0.363 55.136 54.840 -0.111 0.000 0.801 61 L CB -0.993 40.911 42.059 -0.260 0.000 0.983 61 L HN -0.014 nan 8.230 nan 0.000 0.471 62 Y N 1.062 121.376 120.300 0.023 0.000 2.114 62 Y HA -0.219 4.331 4.550 -0.000 0.000 0.282 62 Y C 2.552 178.450 175.900 -0.003 0.000 1.165 62 Y CA 0.919 59.020 58.100 0.003 0.000 1.148 62 Y CB -1.307 37.152 38.460 -0.002 0.000 0.972 62 Y HN 0.221 nan 8.280 nan 0.000 0.504 63 A N -0.378 122.541 122.820 0.165 0.000 2.251 63 A HA 0.144 4.464 4.320 -0.000 0.000 0.209 63 A C 0.932 178.569 177.584 0.089 0.000 1.187 63 A CA 0.111 52.214 52.037 0.110 0.000 0.823 63 A CB -0.645 18.428 19.000 0.122 0.000 0.846 63 A HN 0.416 nan 8.150 nan 0.000 0.486 64 R N -0.690 119.854 120.500 0.073 0.000 3.333 64 R HA -0.164 4.176 4.340 -0.000 0.000 0.256 64 R C -0.256 176.079 176.300 0.058 0.000 1.010 64 R CA 0.991 57.117 56.100 0.042 0.000 0.680 64 R CB -1.735 28.585 30.300 0.033 0.000 1.102 64 R HN 0.605 nan 8.270 nan 0.000 0.440 65 R N -0.717 119.826 120.500 0.072 0.000 2.875 65 R HA 0.677 5.017 4.340 -0.000 0.000 0.251 65 R C 0.825 177.144 176.300 0.032 0.000 1.123 65 R CA -0.357 55.789 56.100 0.077 0.000 1.064 65 R CB 1.439 31.806 30.300 0.112 0.000 1.205 65 R HN 0.191 nan 8.270 nan 0.000 0.503 66 G N -1.184 107.616 108.800 -0.001 0.000 2.753 66 G HA2 0.689 4.649 3.960 -0.000 0.000 0.285 66 G HA3 0.689 4.649 3.960 -0.000 0.000 0.285 66 G C -0.718 174.101 174.900 -0.135 0.000 1.344 66 G CA -0.307 44.767 45.100 -0.044 0.000 1.050 66 G HN 0.652 nan 8.290 nan 0.000 0.532 67 G N -1.961 106.719 108.800 -0.200 0.000 2.578 67 G HA2 0.622 4.582 3.960 -0.000 0.000 0.302 67 G HA3 0.622 4.582 3.960 -0.000 0.000 0.302 67 G C -1.401 173.241 174.900 -0.431 0.000 1.243 67 G CA 0.050 44.958 45.100 -0.319 0.000 0.843 67 G HN 1.184 nan 8.290 nan 0.000 0.486 68 Y N -2.091 117.938 120.300 -0.453 0.000 2.965 68 Y HA 0.615 5.165 4.550 -0.000 0.000 0.310 68 Y C 1.791 177.540 175.900 -0.253 0.000 1.480 68 Y CA -1.345 56.420 58.100 -0.557 0.000 1.094 68 Y CB -0.372 37.623 38.460 -0.776 0.000 1.377 68 Y HN 0.807 nan 8.280 nan 0.000 0.514 69 C N 0.791 120.000 119.300 -0.152 0.000 2.170 69 C HA -0.392 4.068 4.460 -0.000 0.000 0.240 69 C C 2.446 177.148 174.990 -0.480 0.000 1.059 69 C CA 2.133 60.884 59.018 -0.446 0.000 1.810 69 C CB -2.081 25.047 27.740 -1.019 0.000 1.640 69 C HN 0.819 nan 8.230 nan 0.000 0.374 70 F N 1.684 121.522 119.950 -0.187 0.000 2.087 70 F HA -0.166 4.361 4.527 -0.000 0.000 0.299 70 F C 2.429 178.181 175.800 -0.079 0.000 1.100 70 F CA 2.239 60.142 58.000 -0.162 0.000 1.226 70 F CB -1.168 37.773 39.000 -0.098 0.000 0.983 70 F HN 0.463 nan 8.300 nan 0.000 0.479 71 E N 0.513 120.825 120.200 0.185 0.000 2.006 71 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 71 E C 2.356 178.995 176.600 0.064 0.000 0.993 71 E CA 1.238 57.698 56.400 0.100 0.000 0.808 71 E CB -0.489 29.251 29.700 0.067 0.000 0.764 71 E HN 0.306 nan 8.360 nan 0.000 0.449 72 L N 1.406 122.670 121.223 0.068 0.000 1.956 72 L HA -0.258 4.082 4.340 -0.000 0.000 0.216 72 L C 2.156 179.051 176.870 0.041 0.000 1.073 72 L CA 1.164 56.066 54.840 0.103 0.000 0.762 72 L CB -0.745 41.373 42.059 0.098 0.000 0.889 72 L HN 0.184 nan 8.230 nan 0.000 0.433 73 N N 0.222 118.896 118.700 -0.043 0.000 2.443 73 N HA -0.109 4.631 4.740 -0.000 0.000 0.184 73 N C 1.741 177.195 175.510 -0.093 0.000 1.037 73 N CA 1.285 54.287 53.050 -0.080 0.000 0.896 73 N CB -0.197 38.178 38.487 -0.188 0.000 0.959 73 N HN 0.457 nan 8.380 nan 0.000 0.442 74 G N 1.017 109.772 108.800 -0.075 0.000 2.403 74 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.216 74 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.216 74 G C 1.609 176.479 174.900 -0.050 0.000 1.154 74 G CA 0.161 45.210 45.100 -0.085 0.000 0.784 74 G HN 0.198 nan 8.290 nan 0.000 0.538 75 L N -0.465 120.781 121.223 0.039 0.000 2.023 75 L HA 0.205 4.545 4.340 -0.000 0.000 0.205 75 L C 2.386 179.338 176.870 0.137 0.000 1.073 75 L CA 1.269 56.172 54.840 0.104 0.000 0.745 75 L CB -0.648 41.550 42.059 0.231 0.000 0.900 75 L HN 0.152 nan 8.230 nan 0.000 0.435 76 F N 1.177 121.122 119.950 -0.007 0.000 2.091 76 F HA -0.279 4.248 4.527 -0.000 0.000 0.299 76 F C 2.557 178.242 175.800 -0.192 0.000 1.103 76 F CA 2.102 60.033 58.000 -0.114 0.000 1.228 76 F CB -0.836 37.977 39.000 -0.312 0.000 0.984 76 F HN 0.453 nan 8.300 nan 0.000 0.477 77 E N 0.085 120.200 120.200 -0.140 0.000 2.070 77 E HA -0.309 4.041 4.350 -0.000 0.000 0.197 77 E C 2.570 179.066 176.600 -0.173 0.000 1.004 77 E CA 1.626 57.878 56.400 -0.246 0.000 0.805 77 E CB -0.370 29.212 29.700 -0.198 0.000 0.744 77 E HN 0.396 nan 8.360 nan 0.000 0.451 78 R N 0.107 120.515 120.500 -0.153 0.000 2.080 78 R HA -0.200 4.140 4.340 -0.000 0.000 0.236 78 R C 2.299 178.555 176.300 -0.074 0.000 1.137 78 R CA 1.499 57.483 56.100 -0.193 0.000 0.943 78 R CB -0.424 29.602 30.300 -0.457 0.000 0.846 78 R HN 0.248 nan 8.270 nan 0.000 0.431 79 A N 1.457 124.257 122.820 -0.033 0.000 1.842 79 A HA -0.222 4.097 4.320 -0.000 0.000 0.217 79 A C 2.242 179.807 177.584 -0.032 0.000 1.206 79 A CA 1.878 53.829 52.037 -0.144 0.000 0.630 79 A CB -1.081 17.459 19.000 -0.767 0.000 0.839 79 A HN 0.391 nan 8.150 nan 0.000 0.447 80 L N -0.966 120.213 121.223 -0.074 0.000 2.085 80 L HA -0.323 4.017 4.340 -0.000 0.000 0.218 80 L C 2.842 179.754 176.870 0.071 0.000 1.080 80 L CA 2.268 57.010 54.840 -0.164 0.000 0.776 80 L CB -0.639 41.103 42.059 -0.528 0.000 0.891 80 L HN 0.580 nan 8.230 nan 0.000 0.437 81 R N 0.419 120.923 120.500 0.007 0.000 2.062 81 R HA -0.176 4.164 4.340 -0.000 0.000 0.231 81 R C 1.827 178.175 176.300 0.080 0.000 1.136 81 R CA 2.094 58.220 56.100 0.044 0.000 0.948 81 R CB -0.174 30.111 30.300 -0.024 0.000 0.845 81 R HN 0.256 nan 8.270 nan 0.000 0.430 82 D N 0.252 120.697 120.400 0.076 0.000 2.218 82 D HA -0.116 4.524 4.640 -0.000 0.000 0.204 82 D C 1.607 177.998 176.300 0.152 0.000 0.976 82 D CA 1.074 55.134 54.000 0.100 0.000 0.853 82 D CB 0.039 40.930 40.800 0.151 0.000 0.939 82 D HN 0.349 nan 8.370 nan 0.000 0.481 83 I N -0.942 119.765 120.570 0.228 0.000 3.111 83 I HA 0.035 4.205 4.170 -0.000 0.000 0.272 83 I C 1.636 177.901 176.117 0.247 0.000 1.268 83 I CA 0.684 62.176 61.300 0.320 0.000 1.467 83 I CB 0.126 38.422 38.000 0.493 0.000 1.087 83 I HN 0.191 nan 8.210 nan 0.000 0.467 84 G N 0.222 109.145 108.800 0.203 0.000 2.211 84 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.201 84 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.201 84 G C 0.282 175.229 174.900 0.077 0.000 0.997 84 G CA -0.622 44.529 45.100 0.085 0.000 0.652 84 G HN 0.129 nan 8.290 nan 0.000 0.500 85 F N 1.067 121.022 119.950 0.008 0.000 2.472 85 F HA 0.367 4.894 4.527 -0.000 0.000 0.312 85 F C 1.215 177.001 175.800 -0.023 0.000 1.256 85 F CA 0.206 58.200 58.000 -0.010 0.000 1.275 85 F CB 0.392 39.375 39.000 -0.028 0.000 1.228 85 F HN 0.073 nan 8.300 nan 0.000 0.567 86 N N 0.700 119.531 118.700 0.218 0.000 2.621 86 N HA 0.502 5.242 4.740 -0.000 0.000 0.237 86 N C -1.800 173.754 175.510 0.074 0.000 0.997 86 N CA -0.263 52.848 53.050 0.102 0.000 0.918 86 N CB 0.599 39.129 38.487 0.071 0.000 1.122 86 N HN 0.383 nan 8.380 nan 0.000 0.510 87 V N 1.020 120.947 119.914 0.023 0.000 3.040 87 V HA 0.777 4.897 4.120 -0.000 0.000 0.312 87 V C -0.764 175.303 176.094 -0.044 0.000 1.115 87 V CA -1.077 61.200 62.300 -0.039 0.000 0.998 87 V CB 1.943 33.689 31.823 -0.128 0.000 1.042 87 V HN 0.662 nan 8.190 nan 0.000 0.433 88 R N 0.502 120.970 120.500 -0.054 0.000 2.634 88 R HA 0.680 5.020 4.340 -0.000 0.000 0.263 88 R C -0.946 175.334 176.300 -0.034 0.000 1.060 88 R CA -0.568 55.513 56.100 -0.033 0.000 0.898 88 R CB 1.467 31.759 30.300 -0.014 0.000 1.253 88 R HN 0.619 nan 8.270 nan 0.000 0.461 89 S N 1.463 117.164 115.700 0.001 0.000 2.645 89 S HA 0.569 5.039 4.470 -0.000 0.000 0.266 89 S C -0.053 174.585 174.600 0.063 0.000 1.258 89 S CA -0.596 57.609 58.200 0.009 0.000 0.990 89 S CB 0.501 63.721 63.200 0.033 0.000 0.967 89 S HN 0.362 nan 8.310 nan 0.000 0.556 90 L N 0.929 122.188 121.223 0.060 0.000 2.376 90 L HA 0.592 4.932 4.340 -0.000 0.000 0.258 90 L C -1.254 175.666 176.870 0.083 0.000 1.013 90 L CA -0.731 54.165 54.840 0.093 0.000 0.822 90 L CB 1.443 43.595 42.059 0.155 0.000 1.388 90 L HN 0.389 nan 8.230 nan 0.000 0.413 91 L N 0.756 122.036 121.223 0.095 0.000 2.346 91 L HA 0.835 5.175 4.340 -0.000 0.000 0.276 91 L C 0.103 177.017 176.870 0.074 0.000 1.006 91 L CA -0.370 54.508 54.840 0.062 0.000 0.817 91 L CB 1.990 44.100 42.059 0.084 0.000 1.272 91 L HN 0.729 nan 8.230 nan 0.000 0.421 92 G N 1.903 110.704 108.800 0.002 0.000 2.730 92 G HA2 0.682 4.642 3.960 -0.000 0.000 0.289 92 G HA3 0.682 4.642 3.960 -0.000 0.000 0.289 92 G C -1.331 173.596 174.900 0.045 0.000 1.341 92 G CA -0.808 44.314 45.100 0.038 0.000 0.932 92 G HN 0.485 nan 8.290 nan 0.000 0.481 93 R N -0.069 120.484 120.500 0.088 0.000 2.295 93 R HA 0.435 4.775 4.340 -0.000 0.000 0.324 93 R C -0.676 175.714 176.300 0.150 0.000 0.968 93 R CA -0.642 55.515 56.100 0.095 0.000 0.837 93 R CB 2.190 32.529 30.300 0.066 0.000 1.133 93 R HN 0.234 nan 8.270 nan 0.000 0.450 94 V N 5.992 126.014 119.914 0.181 0.000 2.403 94 V HA 0.011 4.131 4.120 -0.000 0.000 0.265 94 V C 1.389 177.576 176.094 0.155 0.000 1.034 94 V CA 0.404 62.844 62.300 0.233 0.000 1.036 94 V CB -0.109 31.870 31.823 0.259 0.000 1.032 94 V HN 0.774 nan 8.190 nan 0.000 0.478 95 I N 2.089 122.731 120.570 0.120 0.000 3.974 95 I HA 0.189 4.359 4.170 -0.000 0.000 0.334 95 I C 1.535 177.675 176.117 0.037 0.000 1.437 95 I CA 0.036 61.367 61.300 0.053 0.000 1.113 95 I CB 0.017 38.018 38.000 0.001 0.000 1.063 95 I HN 0.419 nan 8.210 nan 0.000 0.400 96 L N 1.899 123.163 121.223 0.069 0.000 1.963 96 L HA -0.265 4.075 4.340 -0.000 0.000 0.220 96 L C 2.853 179.764 176.870 0.069 0.000 1.076 96 L CA 2.567 57.438 54.840 0.051 0.000 0.772 96 L CB -0.619 41.469 42.059 0.049 0.000 0.892 96 L HN 0.579 nan 8.230 nan 0.000 0.435 97 S N -1.725 114.014 115.700 0.064 0.000 2.559 97 S HA -0.258 4.212 4.470 -0.000 0.000 0.250 97 S C 0.827 175.529 174.600 0.170 0.000 0.977 97 S CA 0.603 58.852 58.200 0.081 0.000 0.958 97 S CB -0.735 62.500 63.200 0.059 0.000 0.751 97 S HN 0.596 nan 8.310 nan 0.000 0.534 98 H N 1.212 120.307 119.070 0.042 0.000 2.765 98 H HA -0.066 4.490 4.556 -0.000 0.000 0.332 98 H C -2.640 172.717 175.328 0.047 0.000 1.180 98 H CA 0.513 56.588 56.048 0.046 0.000 1.142 98 H CB -1.895 27.892 29.762 0.042 0.000 1.576 98 H HN 0.393 nan 8.280 nan 0.000 0.420 99 P HA 0.222 nan 4.420 nan 0.000 0.271 99 P C 0.741 178.122 177.300 0.134 0.000 1.218 99 P CA 0.531 63.711 63.100 0.134 0.000 0.780 99 P CB 0.625 32.385 31.700 0.101 0.000 0.901 100 A N 1.960 124.851 122.820 0.119 0.000 1.908 100 A HA -0.048 4.272 4.320 -0.000 0.000 0.218 100 A C 0.864 178.493 177.584 0.075 0.000 1.181 100 A CA 1.796 53.893 52.037 0.100 0.000 0.627 100 A CB -0.856 18.194 19.000 0.083 0.000 0.818 100 A HN 0.643 nan 8.150 nan 0.000 0.445 101 S N -1.685 114.054 115.700 0.065 0.000 2.541 101 S HA 0.619 5.089 4.470 -0.000 0.000 0.280 101 S C -0.730 173.889 174.600 0.031 0.000 1.112 101 S CA -0.957 57.268 58.200 0.043 0.000 0.925 101 S CB 1.197 64.421 63.200 0.039 0.000 1.067 101 S HN 0.112 nan 8.310 nan 0.000 0.479 102 L N 2.683 123.914 121.223 0.014 0.000 2.615 102 L HA 0.226 4.566 4.340 -0.000 0.000 0.284 102 L C -1.976 174.885 176.870 -0.016 0.000 1.237 102 L CA -0.077 54.765 54.840 0.003 0.000 0.905 102 L CB -0.907 41.149 42.059 -0.005 0.000 1.149 102 L HN 0.585 nan 8.230 nan 0.000 0.499 103 P HA 0.416 nan 4.420 nan 0.000 0.281 103 P C -2.518 174.702 177.300 -0.134 0.000 1.281 103 P CA -1.271 61.794 63.100 -0.059 0.000 0.811 103 P CB 0.223 31.933 31.700 0.017 0.000 1.154 104 P HA 0.170 nan 4.420 nan 0.000 0.282 104 P C -0.645 176.534 177.300 -0.202 0.000 1.286 104 P CA -0.216 62.666 63.100 -0.362 0.000 0.777 104 P CB 0.568 31.795 31.700 -0.789 0.000 1.184 105 R N -0.093 120.308 120.500 -0.164 0.000 2.891 105 R HA 0.222 4.562 4.340 -0.000 0.000 0.248 105 R C 0.838 177.159 176.300 0.036 0.000 1.439 105 R CA 0.024 56.102 56.100 -0.037 0.000 1.288 105 R CB -0.714 29.575 30.300 -0.019 0.000 1.212 105 R HN 0.424 nan 8.270 nan 0.000 0.605 106 T N -0.431 114.174 114.554 0.085 0.000 3.044 106 T HA -0.052 4.298 4.350 -0.000 0.000 0.255 106 T C 0.038 174.845 174.700 0.178 0.000 1.073 106 T CA 0.775 63.008 62.100 0.222 0.000 1.125 106 T CB -0.090 68.929 68.868 0.252 0.000 0.908 106 T HN 0.434 nan 8.240 nan 0.000 0.480 107 H N 1.637 120.681 119.070 -0.043 0.000 2.459 107 H HA 0.592 5.148 4.556 -0.000 0.000 0.332 107 H C -0.117 175.050 175.328 -0.268 0.000 1.094 107 H CA -0.918 54.996 56.048 -0.223 0.000 1.224 107 H CB 0.676 30.343 29.762 -0.159 0.000 1.449 107 H HN -0.026 nan 8.280 nan 0.000 0.484 108 R N 4.050 123.940 120.500 -1.017 0.000 2.536 108 R HA 0.550 4.890 4.340 -0.000 0.000 0.279 108 R C -1.326 174.423 176.300 -0.920 0.000 1.001 108 R CA -0.780 54.885 56.100 -0.726 0.000 1.027 108 R CB 0.521 30.447 30.300 -0.623 0.000 1.096 108 R HN 0.592 nan 8.270 nan 0.000 0.502 109 L N 0.470 121.408 121.223 -0.475 0.000 2.720 109 L HA 0.525 4.865 4.340 -0.000 0.000 0.261 109 L C -1.887 174.888 176.870 -0.159 0.000 1.046 109 L CA -0.971 53.681 54.840 -0.312 0.000 0.886 109 L CB 1.033 42.922 42.059 -0.284 0.000 1.493 109 L HN 0.465 nan 8.230 nan 0.000 0.407 110 L N 1.337 122.486 121.223 -0.123 0.000 2.331 110 L HA 0.730 5.070 4.340 -0.000 0.000 0.275 110 L C -1.015 175.826 176.870 -0.048 0.000 1.022 110 L CA -0.801 53.957 54.840 -0.137 0.000 0.812 110 L CB 1.912 43.789 42.059 -0.304 0.000 1.257 110 L HN 0.663 nan 8.230 nan 0.000 0.435 111 L N 3.029 124.226 121.223 -0.043 0.000 2.325 111 L HA 0.644 4.984 4.340 -0.000 0.000 0.281 111 L C -0.912 175.953 176.870 -0.008 0.000 1.004 111 L CA -0.273 54.566 54.840 -0.001 0.000 0.823 111 L CB 1.788 43.842 42.059 -0.010 0.000 1.236 111 L HN 0.258 nan 8.230 nan 0.000 0.415 112 V N 3.741 123.684 119.914 0.049 0.000 2.540 112 V HA 0.430 4.550 4.120 -0.000 0.000 0.302 112 V C -0.684 175.520 176.094 0.183 0.000 1.035 112 V CA -0.741 61.608 62.300 0.082 0.000 0.873 112 V CB 1.727 33.571 31.823 0.036 0.000 0.992 112 V HN 0.728 nan 8.190 nan 0.000 0.428 113 D N 3.896 124.392 120.400 0.160 0.000 2.467 113 D HA 0.416 5.056 4.640 -0.000 0.000 0.220 113 D C -1.089 175.316 176.300 0.175 0.000 1.103 113 D CA 0.019 54.120 54.000 0.168 0.000 0.886 113 D CB 1.591 42.447 40.800 0.094 0.000 1.025 113 D HN 0.325 nan 8.370 nan 0.000 0.514 114 V N 4.253 124.311 119.914 0.241 0.000 2.540 114 V HA 0.189 4.309 4.120 -0.000 0.000 0.302 114 V C 0.027 176.241 176.094 0.201 0.000 1.035 114 V CA -0.978 61.407 62.300 0.143 0.000 0.873 114 V CB 1.532 33.369 31.823 0.025 0.000 0.992 114 V HN 0.670 nan 8.190 nan 0.000 0.428 115 E N 3.433 123.692 120.200 0.099 0.000 2.332 115 E HA -0.313 4.036 4.350 -0.000 0.000 0.162 115 E C -0.055 176.622 176.600 0.128 0.000 1.637 115 E CA 0.690 57.151 56.400 0.102 0.000 0.654 115 E CB -1.654 28.112 29.700 0.110 0.000 1.072 115 E HN 0.847 nan 8.360 nan 0.000 0.336 116 D N -0.644 119.810 120.400 0.090 0.000 3.044 116 D HA -0.223 4.417 4.640 -0.000 0.000 0.223 116 D C -0.009 176.335 176.300 0.074 0.000 1.191 116 D CA 2.041 56.083 54.000 0.070 0.000 0.881 116 D CB -0.421 40.407 40.800 0.048 0.000 1.115 116 D HN 0.792 nan 8.370 nan 0.000 0.408 117 E N -0.504 119.775 120.200 0.132 0.000 2.339 117 E HA 0.517 4.867 4.350 -0.000 0.000 0.262 117 E C -0.101 176.567 176.600 0.113 0.000 0.934 117 E CA -0.667 55.771 56.400 0.065 0.000 0.802 117 E CB 1.475 31.183 29.700 0.013 0.000 1.275 117 E HN -0.041 nan 8.360 nan 0.000 0.427 118 Q N 0.806 120.572 119.800 -0.058 0.000 2.331 118 Q HA 0.337 4.677 4.340 -0.000 0.000 0.267 118 Q C -1.468 174.473 176.000 -0.099 0.000 1.006 118 Q CA -0.556 55.249 55.803 0.003 0.000 0.818 118 Q CB 1.469 30.157 28.738 -0.084 0.000 1.276 118 Q HN 0.349 nan 8.270 nan 0.000 0.450 119 W N 3.056 124.324 121.300 -0.053 0.000 2.820 119 W HA 0.630 5.290 4.660 -0.000 0.000 0.350 119 W C -0.344 176.147 176.519 -0.046 0.000 1.116 119 W CA -0.800 56.517 57.345 -0.047 0.000 1.146 119 W CB 0.992 30.454 29.460 0.004 0.000 1.433 119 W HN 0.448 nan 8.180 nan 0.000 0.561 120 I N 0.779 121.490 120.570 0.234 0.000 2.410 120 I HA 0.863 5.033 4.170 -0.000 0.000 0.286 120 I C -0.382 175.835 176.117 0.167 0.000 1.009 120 I CA -1.066 60.330 61.300 0.159 0.000 1.111 120 I CB 1.252 39.359 38.000 0.178 0.000 1.262 120 I HN 0.366 nan 8.210 nan 0.000 0.443 121 A N 4.241 127.129 122.820 0.112 0.000 2.312 121 A HA 0.763 5.083 4.320 -0.000 0.000 0.326 121 A C -1.078 176.587 177.584 0.135 0.000 1.172 121 A CA -0.322 51.836 52.037 0.202 0.000 0.821 121 A CB 1.227 20.259 19.000 0.053 0.000 1.166 121 A HN 0.827 nan 8.150 nan 0.000 0.493 122 D N 0.838 121.421 120.400 0.305 0.000 2.738 122 D HA 0.306 4.946 4.640 -0.000 0.000 0.218 122 D C -0.101 176.307 176.300 0.180 0.000 1.345 122 D CA 0.024 54.133 54.000 0.180 0.000 0.943 122 D CB 1.419 42.360 40.800 0.236 0.000 1.514 122 D HN 0.621 nan 8.370 nan 0.000 0.585 123 V N 1.642 121.578 119.914 0.038 0.000 3.528 123 V HA 0.533 4.653 4.120 -0.000 0.000 0.294 123 V C 1.250 177.397 176.094 0.087 0.000 1.404 123 V CA 0.768 63.041 62.300 -0.045 0.000 1.065 123 V CB 0.801 32.380 31.823 -0.407 0.000 0.904 123 V HN 0.505 nan 8.190 nan 0.000 0.435 124 G N -0.782 108.127 108.800 0.182 0.000 3.337 124 G HA2 0.096 4.056 3.960 -0.000 0.000 0.246 124 G HA3 0.096 4.056 3.960 -0.000 0.000 0.246 124 G C 0.748 175.955 174.900 0.513 0.000 1.131 124 G CA 0.028 45.317 45.100 0.315 0.000 0.773 124 G HN 0.445 nan 8.290 nan 0.000 0.544 125 F N 1.856 121.958 119.950 0.254 0.000 2.811 125 F HA 0.323 4.850 4.527 -0.000 0.000 0.301 125 F C 1.712 177.364 175.800 -0.246 0.000 1.151 125 F CA 0.693 58.725 58.000 0.053 0.000 1.412 125 F CB 0.299 39.261 39.000 -0.062 0.000 1.113 125 F HN 0.335 nan 8.300 nan 0.000 0.579 126 G N 0.350 108.840 108.800 -0.517 0.000 2.498 126 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.251 126 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.251 126 G C 1.186 175.787 174.900 -0.498 0.000 1.170 126 G CA -0.142 44.193 45.100 -1.276 0.000 0.944 126 G HN 0.698 nan 8.290 nan 0.000 0.567 127 G N -0.538 107.989 108.800 -0.454 0.000 2.732 127 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.222 127 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.222 127 G C 1.409 176.295 174.900 -0.023 0.000 1.203 127 G CA 2.174 47.164 45.100 -0.183 0.000 0.780 127 G HN 1.087 nan 8.290 nan 0.000 0.621 128 Q N 0.984 120.801 119.800 0.028 0.000 2.212 128 Q HA 0.267 4.606 4.340 -0.000 0.000 0.213 128 Q C 0.745 176.861 176.000 0.194 0.000 0.874 128 Q CA -0.022 55.835 55.803 0.090 0.000 0.965 128 Q CB 0.198 28.839 28.738 -0.161 0.000 1.074 128 Q HN 0.404 nan 8.270 nan 0.000 0.473 129 T N 0.160 114.843 114.554 0.216 0.000 2.788 129 T HA 0.030 4.380 4.350 -0.000 0.000 0.333 129 T C 0.591 175.381 174.700 0.150 0.000 1.090 129 T CA -0.144 62.078 62.100 0.204 0.000 1.094 129 T CB 0.591 69.558 68.868 0.167 0.000 0.999 129 T HN 0.209 nan 8.240 nan 0.000 0.549 130 L N 1.450 122.690 121.223 0.028 0.000 2.472 130 L HA 0.269 4.609 4.340 -0.000 0.000 0.260 130 L C 1.539 178.457 176.870 0.080 0.000 1.209 130 L CA -0.244 54.498 54.840 -0.164 0.000 0.817 130 L CB 0.413 42.321 42.059 -0.252 0.000 1.106 130 L HN 0.977 nan 8.230 nan 0.000 0.479 131 T N -2.546 111.958 114.554 -0.085 0.000 3.209 131 T HA 0.612 4.962 4.350 -0.000 0.000 0.295 131 T C -0.179 174.307 174.700 -0.358 0.000 0.977 131 T CA -0.029 62.081 62.100 0.017 0.000 0.922 131 T CB 0.531 69.526 68.868 0.212 0.000 1.152 131 T HN 0.659 nan 8.240 nan 0.000 0.527 132 A N 1.348 123.704 122.820 -0.775 0.000 2.582 132 A HA 0.728 5.048 4.320 -0.000 0.000 0.297 132 A C -3.282 174.066 177.584 -0.393 0.000 1.059 132 A CA -1.456 50.254 52.037 -0.545 0.000 0.705 132 A CB 0.790 19.712 19.000 -0.129 0.000 1.279 132 A HN 0.035 nan 8.150 nan 0.000 0.404 133 P HA 0.353 nan 4.420 nan 0.000 0.270 133 P C -0.740 176.749 177.300 0.315 0.000 1.216 133 P CA 0.245 63.431 63.100 0.144 0.000 0.788 133 P CB 0.348 32.078 31.700 0.050 0.000 0.883 134 L N 0.596 122.066 121.223 0.412 0.000 2.376 134 L HA 0.513 4.853 4.340 -0.000 0.000 0.258 134 L C 0.405 177.299 176.870 0.039 0.000 1.013 134 L CA -1.055 53.916 54.840 0.219 0.000 0.822 134 L CB 2.256 44.334 42.059 0.032 0.000 1.388 134 L HN 0.258 nan 8.230 nan 0.000 0.413 135 R N 0.989 121.265 120.500 -0.373 0.000 2.457 135 R HA 0.456 4.796 4.340 -0.000 0.000 0.284 135 R C -0.599 175.432 176.300 -0.448 0.000 1.024 135 R CA -0.713 54.940 56.100 -0.745 0.000 1.025 135 R CB 1.179 30.986 30.300 -0.822 0.000 1.063 135 R HN 0.444 nan 8.270 nan 0.000 0.493 136 L N 3.787 124.707 121.223 -0.504 0.000 2.462 136 L HA 0.088 4.428 4.340 -0.000 0.000 0.283 136 L C -0.285 176.304 176.870 -0.468 0.000 1.166 136 L CA 0.684 55.139 54.840 -0.642 0.000 0.964 136 L CB -0.230 41.386 42.059 -0.739 0.000 1.294 136 L HN 0.525 nan 8.230 nan 0.000 0.449 137 Q N 1.911 121.566 119.800 -0.243 0.000 2.426 137 Q HA 0.518 4.858 4.340 -0.000 0.000 0.278 137 Q C -1.013 175.119 176.000 0.220 0.000 1.007 137 Q CA -0.747 55.099 55.803 0.071 0.000 0.850 137 Q CB 2.435 31.153 28.738 -0.034 0.000 1.427 137 Q HN 0.619 nan 8.270 nan 0.000 0.391 138 A N 1.195 124.177 122.820 0.270 0.000 2.287 138 A HA 0.453 4.773 4.320 -0.000 0.000 0.273 138 A C 0.348 177.942 177.584 0.017 0.000 1.091 138 A CA 0.512 52.630 52.037 0.135 0.000 0.817 138 A CB 0.278 19.299 19.000 0.035 0.000 1.069 138 A HN 0.950 nan 8.150 nan 0.000 0.492 139 E N -1.100 119.064 120.200 -0.060 0.000 4.931 139 E HA -0.271 4.079 4.350 -0.000 0.000 0.176 139 E C 0.261 176.828 176.600 -0.055 0.000 1.336 139 E CA 2.195 58.545 56.400 -0.084 0.000 2.234 139 E CB -1.862 27.823 29.700 -0.024 0.000 1.887 139 E HN 0.667 nan 8.360 nan 0.000 0.354 140 I N 1.799 122.364 120.570 -0.009 0.000 3.388 140 I HA -0.153 4.017 4.170 -0.000 0.000 0.298 140 I C 0.599 176.746 176.117 0.049 0.000 1.238 140 I CA 0.711 62.025 61.300 0.023 0.000 1.376 140 I CB -0.421 37.583 38.000 0.005 0.000 1.470 140 I HN 0.302 nan 8.210 nan 0.000 0.547 141 A N 7.928 130.833 122.820 0.142 0.000 2.541 141 A HA 0.120 4.440 4.320 -0.000 0.000 0.293 141 A C 0.501 178.228 177.584 0.239 0.000 1.307 141 A CA -0.152 52.069 52.037 0.307 0.000 0.978 141 A CB -0.237 19.045 19.000 0.470 0.000 1.111 141 A HN 0.745 nan 8.150 nan 0.000 0.535 142 Q N 0.952 120.882 119.800 0.218 0.000 2.312 142 Q HA 0.368 4.708 4.340 -0.000 0.000 0.236 142 Q C -0.331 175.820 176.000 0.252 0.000 0.965 142 Q CA -0.322 55.595 55.803 0.189 0.000 0.894 142 Q CB 0.709 29.529 28.738 0.136 0.000 1.225 142 Q HN 0.744 nan 8.270 nan 0.000 0.478 143 Q N 0.342 120.263 119.800 0.201 0.000 2.309 143 Q HA 0.486 4.826 4.340 -0.000 0.000 0.264 143 Q C -1.344 174.775 176.000 0.200 0.000 1.008 143 Q CA -0.107 55.815 55.803 0.198 0.000 0.853 143 Q CB 2.352 31.169 28.738 0.132 0.000 1.314 143 Q HN 0.553 nan 8.270 nan 0.000 0.448 144 T N 3.167 117.863 114.554 0.236 0.000 2.916 144 T HA 0.406 4.755 4.350 -0.000 0.000 0.305 144 T C -2.140 172.669 174.700 0.182 0.000 1.119 144 T CA -1.811 60.417 62.100 0.213 0.000 1.008 144 T CB 1.287 70.320 68.868 0.276 0.000 1.129 144 T HN 0.346 nan 8.240 nan 0.000 0.480 145 P HA -0.111 nan 4.420 nan 0.000 0.219 145 P C 0.175 177.381 177.300 -0.157 0.000 1.145 145 P CA 1.495 64.612 63.100 0.028 0.000 0.813 145 P CB 0.118 31.886 31.700 0.112 0.000 0.771 146 H N -3.405 115.703 119.070 0.064 0.000 2.923 146 H HA 0.542 5.098 4.556 -0.000 0.000 0.268 146 H C 0.930 176.291 175.328 0.055 0.000 1.148 146 H CA 0.305 56.362 56.048 0.014 0.000 1.146 146 H CB 0.670 30.396 29.762 -0.059 0.000 1.607 146 H HN 0.059 nan 8.280 nan 0.000 0.566 147 G N -0.543 108.391 108.800 0.224 0.000 2.349 147 G HA2 0.243 4.203 3.960 -0.000 0.000 0.294 147 G HA3 0.243 4.203 3.960 -0.000 0.000 0.294 147 G C -1.726 173.217 174.900 0.072 0.000 1.380 147 G CA -0.934 44.196 45.100 0.050 0.000 0.811 147 G HN 0.082 nan 8.290 nan 0.000 0.519 148 E N -0.353 119.745 120.200 -0.170 0.000 2.176 148 E HA 0.646 4.996 4.350 -0.000 0.000 0.267 148 E C -1.321 175.275 176.600 -0.007 0.000 0.893 148 E CA -0.629 55.782 56.400 0.017 0.000 0.761 148 E CB 1.231 30.894 29.700 -0.061 0.000 1.133 148 E HN 0.397 nan 8.360 nan 0.000 0.409 149 Y N 1.791 122.316 120.300 0.375 0.000 2.598 149 Y HA 0.522 5.072 4.550 -0.000 0.000 0.340 149 Y C -0.051 176.012 175.900 0.272 0.000 1.038 149 Y CA -1.123 57.228 58.100 0.418 0.000 1.100 149 Y CB 1.605 40.170 38.460 0.174 0.000 1.281 149 Y HN 0.364 nan 8.280 nan 0.000 0.488 150 R N 2.435 122.957 120.500 0.037 0.000 2.569 150 R HA 0.428 4.768 4.340 -0.000 0.000 0.293 150 R C -1.639 174.511 176.300 -0.250 0.000 1.186 150 R CA -0.246 55.572 56.100 -0.469 0.000 0.956 150 R CB 0.777 30.004 30.300 -1.788 0.000 1.196 150 R HN 0.847 nan 8.270 nan 0.000 0.444 151 L N 2.837 124.023 121.223 -0.062 0.000 2.425 151 L HA 0.356 4.696 4.340 -0.000 0.000 0.225 151 L C 0.055 176.979 176.870 0.089 0.000 1.222 151 L CA -0.161 54.740 54.840 0.101 0.000 0.832 151 L CB 0.253 42.437 42.059 0.208 0.000 1.238 151 L HN 0.633 nan 8.230 nan 0.000 0.533 152 M N 0.890 120.654 119.600 0.274 0.000 2.396 152 M HA 0.118 4.598 4.480 -0.000 0.000 0.222 152 M C -1.185 175.015 176.300 -0.166 0.000 0.972 152 M CA -0.458 54.867 55.300 0.043 0.000 0.887 152 M CB 1.197 33.758 32.600 -0.064 0.000 2.378 152 M HN 0.310 nan 8.290 nan 0.000 0.446 153 Q N 2.563 122.046 119.800 -0.529 0.000 2.489 153 Q HA 0.288 4.628 4.340 -0.000 0.000 0.231 153 Q C -0.933 174.756 176.000 -0.518 0.000 1.273 153 Q CA 0.543 55.730 55.803 -1.026 0.000 0.898 153 Q CB 0.234 28.338 28.738 -1.058 0.000 1.545 153 Q HN 0.471 nan 8.270 nan 0.000 0.538 154 E N 2.841 122.796 120.200 -0.409 0.000 2.028 154 E HA 0.472 4.822 4.350 -0.000 0.000 0.266 154 E C 0.726 177.189 176.600 -0.229 0.000 0.962 154 E CA 0.626 56.885 56.400 -0.236 0.000 0.784 154 E CB -0.102 29.513 29.700 -0.142 0.000 1.114 154 E HN 0.722 nan 8.360 nan 0.000 0.414 155 G N 3.524 112.199 108.800 -0.209 0.000 3.729 155 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.327 155 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.327 155 G C 0.954 175.727 174.900 -0.211 0.000 1.293 155 G CA 0.693 45.691 45.100 -0.170 0.000 1.011 155 G HN 0.837 nan 8.290 nan 0.000 0.673 156 S N 0.076 115.656 115.700 -0.200 0.000 2.820 156 S HA 0.400 4.870 4.470 -0.000 0.000 0.265 156 S C 0.447 174.931 174.600 -0.193 0.000 1.043 156 S CA 1.373 59.457 58.200 -0.193 0.000 1.245 156 S CB 0.135 63.272 63.200 -0.104 0.000 1.187 156 S HN 1.820 nan 8.310 nan 0.000 0.673 157 T N 0.245 114.686 114.554 -0.189 0.000 2.770 157 T HA 0.627 4.977 4.350 -0.000 0.000 0.283 157 T C -0.474 174.156 174.700 -0.116 0.000 0.988 157 T CA -0.581 61.473 62.100 -0.076 0.000 0.957 157 T CB 0.320 69.194 68.868 0.010 0.000 0.930 157 T HN 0.300 nan 8.240 nan 0.000 0.443 158 W N 2.320 123.617 121.300 -0.005 0.000 2.161 158 W HA 0.554 5.214 4.660 -0.000 0.000 0.344 158 W C 0.569 177.278 176.519 0.316 0.000 1.262 158 W CA -1.167 56.251 57.345 0.120 0.000 1.270 158 W CB 0.522 30.041 29.460 0.097 0.000 1.126 158 W HN 0.588 nan 8.180 nan 0.000 0.598 159 I N 4.276 125.091 120.570 0.408 0.000 2.956 159 I HA 0.102 4.272 4.170 -0.000 0.000 0.311 159 I C -0.227 175.954 176.117 0.107 0.000 1.436 159 I CA -0.759 60.680 61.300 0.230 0.000 0.872 159 I CB -0.218 37.833 38.000 0.086 0.000 2.099 159 I HN 0.236 nan 8.210 nan 0.000 0.624 160 L N 4.758 126.034 121.223 0.089 0.000 2.693 160 L HA -0.099 4.241 4.340 -0.000 0.000 0.292 160 L C 0.107 176.865 176.870 -0.186 0.000 1.243 160 L CA 1.208 55.973 54.840 -0.124 0.000 0.903 160 L CB 0.332 42.136 42.059 -0.425 0.000 1.160 160 L HN 0.659 nan 8.230 nan 0.000 0.496 161 Q N 4.603 124.371 119.800 -0.054 0.000 2.462 161 Q HA 0.552 4.892 4.340 -0.000 0.000 0.285 161 Q C -1.462 174.769 176.000 0.385 0.000 1.035 161 Q CA -0.956 54.902 55.803 0.092 0.000 0.799 161 Q CB 2.054 30.849 28.738 0.095 0.000 1.452 161 Q HN 0.512 nan 8.270 nan 0.000 0.404 162 F N -1.094 118.954 119.950 0.163 0.000 2.611 162 F HA 0.729 5.256 4.527 -0.000 0.000 0.324 162 F C -0.833 175.022 175.800 0.091 0.000 1.061 162 F CA -1.819 56.250 58.000 0.116 0.000 0.954 162 F CB 1.108 39.904 39.000 -0.340 0.000 1.301 162 F HN 0.441 nan 8.300 nan 0.000 0.482 163 R N 2.050 122.299 120.500 -0.418 0.000 2.389 163 R HA 0.261 4.601 4.340 -0.000 0.000 0.295 163 R C -0.995 174.768 176.300 -0.894 0.000 1.075 163 R CA -0.048 55.574 56.100 -0.797 0.000 1.005 163 R CB -0.265 29.556 30.300 -0.799 0.000 0.987 163 R HN 0.958 nan 8.270 nan 0.000 0.452 164 H N 3.042 121.600 119.070 -0.853 0.000 3.184 164 H HA 0.028 4.584 4.556 -0.000 0.000 0.317 164 H C -0.651 174.489 175.328 -0.314 0.000 1.065 164 H CA -0.222 55.430 56.048 -0.660 0.000 1.462 164 H CB 0.330 29.557 29.762 -0.891 0.000 2.037 164 H HN 0.851 nan 8.280 nan 0.000 0.431 165 H N 4.980 123.614 119.070 -0.726 0.000 2.770 165 H HA -0.145 4.411 4.556 -0.000 0.000 0.309 165 H C -0.231 175.038 175.328 -0.097 0.000 1.206 165 H CA 1.660 57.448 56.048 -0.434 0.000 1.147 165 H CB -0.807 28.655 29.762 -0.500 0.000 1.422 165 H HN 0.926 nan 8.280 nan 0.000 0.420 166 E N -1.424 118.741 120.200 -0.058 0.000 3.687 166 E HA -0.195 4.155 4.350 -0.000 0.000 0.319 166 E C 0.141 176.783 176.600 0.070 0.000 0.821 166 E CA 1.450 57.839 56.400 -0.017 0.000 1.195 166 E CB -1.940 27.774 29.700 0.024 0.000 1.605 166 E HN 0.979 nan 8.360 nan 0.000 0.419 167 H N -3.175 115.754 119.070 -0.235 0.000 3.024 167 H HA 0.382 4.938 4.556 -0.000 0.000 0.324 167 H C -0.885 174.318 175.328 -0.208 0.000 1.347 167 H CA -0.969 54.954 56.048 -0.209 0.000 1.182 167 H CB -0.336 29.412 29.762 -0.024 0.000 1.889 167 H HN -0.046 nan 8.280 nan 0.000 0.528 168 W N 1.308 122.568 121.300 -0.066 0.000 2.184 168 W HA 0.459 5.119 4.660 -0.000 0.000 0.338 168 W C 0.194 176.644 176.519 -0.116 0.000 1.257 168 W CA -0.183 57.095 57.345 -0.111 0.000 1.243 168 W CB 0.680 30.140 29.460 -0.001 0.000 1.122 168 W HN 0.313 nan 8.180 nan 0.000 0.585 169 Q N 1.427 121.376 119.800 0.248 0.000 2.356 169 Q HA 0.362 4.702 4.340 -0.000 0.000 0.270 169 Q C -0.590 175.566 176.000 0.259 0.000 1.058 169 Q CA -0.831 55.114 55.803 0.237 0.000 0.802 169 Q CB 1.963 30.904 28.738 0.339 0.000 1.303 169 Q HN 0.384 nan 8.270 nan 0.000 0.444 170 S N 2.177 117.950 115.700 0.122 0.000 2.565 170 S HA 0.336 4.806 4.470 -0.000 0.000 0.276 170 S C 0.934 175.497 174.600 -0.062 0.000 1.326 170 S CA -0.041 58.169 58.200 0.017 0.000 1.045 170 S CB 0.761 63.950 63.200 -0.019 0.000 0.918 170 S HN 0.567 nan 8.310 nan 0.000 0.505 171 M N 0.582 120.048 119.600 -0.223 0.000 2.971 171 M HA 0.258 4.738 4.480 -0.000 0.000 0.238 171 M C -0.914 175.245 176.300 -0.236 0.000 1.582 171 M CA 0.408 55.472 55.300 -0.393 0.000 1.223 171 M CB 0.503 32.576 32.600 -0.878 0.000 1.238 171 M HN 0.820 nan 8.290 nan 0.000 0.568 172 Y N -0.643 119.499 120.300 -0.264 0.000 2.565 172 Y HA 0.565 5.115 4.550 -0.000 0.000 0.330 172 Y C -1.049 174.777 175.900 -0.123 0.000 1.150 172 Y CA -2.877 55.117 58.100 -0.178 0.000 1.055 172 Y CB 0.064 38.378 38.460 -0.244 0.000 1.337 172 Y HN 0.282 nan 8.280 nan 0.000 0.457 173 C N 2.548 122.010 119.300 0.269 0.000 2.399 173 C HA 1.002 5.462 4.460 -0.000 0.000 0.348 173 C C -0.531 174.720 174.990 0.434 0.000 1.183 173 C CA -0.743 58.475 59.018 0.333 0.000 2.023 173 C CB 0.484 28.351 27.740 0.212 0.000 2.361 173 C HN 1.122 nan 8.230 nan 0.000 0.521 174 F N -0.476 119.579 119.950 0.175 0.000 2.985 174 F HA 0.842 5.368 4.527 -0.000 0.000 0.322 174 F C -1.350 174.543 175.800 0.155 0.000 1.187 174 F CA -1.680 56.392 58.000 0.120 0.000 0.910 174 F CB 0.452 39.498 39.000 0.076 0.000 1.411 174 F HN 0.789 nan 8.300 nan 0.000 0.492 175 D N 0.031 120.445 120.400 0.024 0.000 2.583 175 D HA 0.345 4.985 4.640 -0.000 0.000 0.248 175 D C -0.619 175.595 176.300 -0.143 0.000 1.209 175 D CA -0.521 53.426 54.000 -0.088 0.000 0.848 175 D CB 2.504 43.300 40.800 -0.007 0.000 1.431 175 D HN 0.457 nan 8.370 nan 0.000 0.436 176 L N 0.874 122.033 121.223 -0.107 0.000 2.660 176 L HA 0.224 4.564 4.340 -0.000 0.000 0.238 176 L C 1.317 178.160 176.870 -0.046 0.000 1.161 176 L CA 0.331 55.114 54.840 -0.096 0.000 0.937 176 L CB -0.620 41.394 42.059 -0.075 0.000 1.122 176 L HN 0.560 nan 8.230 nan 0.000 0.435 177 G N -0.662 108.119 108.800 -0.031 0.000 2.441 177 G HA2 0.343 4.303 3.960 -0.000 0.000 0.243 177 G HA3 0.343 4.303 3.960 -0.000 0.000 0.243 177 G C 0.106 174.994 174.900 -0.020 0.000 1.281 177 G CA -0.460 44.626 45.100 -0.023 0.000 0.854 177 G HN -0.051 nan 8.290 nan 0.000 0.560 178 V N 2.281 122.180 119.914 -0.024 0.000 2.999 178 V HA 0.112 4.232 4.120 -0.000 0.000 0.307 178 V C 0.183 176.254 176.094 -0.039 0.000 1.084 178 V CA 0.039 62.324 62.300 -0.026 0.000 1.155 178 V CB 1.110 32.915 31.823 -0.029 0.000 0.975 178 V HN 0.714 nan 8.190 nan 0.000 0.490 179 Q N 1.884 121.655 119.800 -0.048 0.000 2.484 179 Q HA 0.580 4.919 4.340 -0.000 0.000 0.285 179 Q C -1.137 174.777 176.000 -0.144 0.000 1.097 179 Q CA -0.808 54.926 55.803 -0.115 0.000 0.802 179 Q CB 2.467 31.126 28.738 -0.131 0.000 1.444 179 Q HN 0.687 nan 8.270 nan 0.000 0.429 180 Q N 0.572 120.237 119.800 -0.225 0.000 2.399 180 Q HA 0.307 4.647 4.340 -0.000 0.000 0.276 180 Q C 0.711 176.568 176.000 -0.238 0.000 1.098 180 Q CA -0.879 54.823 55.803 -0.168 0.000 0.827 180 Q CB 1.458 30.122 28.738 -0.122 0.000 1.386 180 Q HN 0.490 nan 8.270 nan 0.000 0.443 181 Q N 0.683 120.422 119.800 -0.102 0.000 2.096 181 Q HA -0.187 4.153 4.340 -0.000 0.000 0.208 181 Q C 1.827 177.771 176.000 -0.094 0.000 0.993 181 Q CA 2.482 58.266 55.803 -0.032 0.000 0.862 181 Q CB -0.195 28.543 28.738 -0.001 0.000 0.915 181 Q HN 0.846 nan 8.270 nan 0.000 0.416 182 S N 0.748 116.381 115.700 -0.112 0.000 2.370 182 S HA -0.167 4.303 4.470 -0.000 0.000 0.226 182 S C 1.449 175.955 174.600 -0.157 0.000 1.033 182 S CA 1.398 59.530 58.200 -0.113 0.000 1.011 182 S CB -0.309 62.831 63.200 -0.099 0.000 0.852 182 S HN 0.262 nan 8.310 nan 0.000 0.457 183 D N 1.403 121.666 120.400 -0.229 0.000 2.221 183 D HA -0.110 4.530 4.640 -0.000 0.000 0.204 183 D C 1.700 177.846 176.300 -0.257 0.000 0.982 183 D CA 1.428 55.279 54.000 -0.248 0.000 0.857 183 D CB -0.386 40.238 40.800 -0.292 0.000 0.934 183 D HN 0.704 nan 8.370 nan 0.000 0.475 184 H N -0.570 118.446 119.070 -0.090 0.000 2.415 184 H HA 0.028 4.584 4.556 -0.000 0.000 0.297 184 H C 2.289 177.361 175.328 -0.426 0.000 1.048 184 H CA 0.305 56.238 56.048 -0.191 0.000 1.365 184 H CB 0.331 30.082 29.762 -0.017 0.000 1.421 184 H HN -0.075 nan 8.280 nan 0.000 0.533 185 V N 0.971 120.800 119.914 -0.141 0.000 2.407 185 V HA -0.315 3.805 4.120 -0.000 0.000 0.248 185 V C 2.383 178.404 176.094 -0.122 0.000 1.055 185 V CA 1.969 64.185 62.300 -0.141 0.000 1.049 185 V CB -0.458 31.315 31.823 -0.084 0.000 0.662 185 V HN 0.457 nan 8.190 nan 0.000 0.455 186 M N 0.703 120.243 119.600 -0.100 0.000 2.132 186 M HA -0.036 4.444 4.480 -0.000 0.000 0.263 186 M C 2.106 178.418 176.300 0.020 0.000 1.065 186 M CA 2.124 57.430 55.300 0.011 0.000 1.122 186 M CB -0.553 32.037 32.600 -0.017 0.000 1.365 186 M HN 0.371 nan 8.290 nan 0.000 0.411 187 G N 0.599 109.299 108.800 -0.167 0.000 2.446 187 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.217 187 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.217 187 G C 1.372 176.036 174.900 -0.393 0.000 1.168 187 G CA 1.226 46.219 45.100 -0.178 0.000 0.771 187 G HN 0.615 nan 8.290 nan 0.000 0.551 188 N N -0.300 117.835 118.700 -0.942 0.000 2.142 188 N HA -0.128 4.612 4.740 -0.000 0.000 0.186 188 N C 2.031 177.549 175.510 0.014 0.000 1.023 188 N CA 1.006 53.751 53.050 -0.508 0.000 0.852 188 N CB -0.220 38.029 38.487 -0.397 0.000 0.998 188 N HN 0.246 nan 8.380 nan 0.000 0.424 189 F N 1.935 121.870 119.950 -0.025 0.000 2.095 189 F HA -0.182 4.345 4.527 -0.000 0.000 0.298 189 F C 2.326 178.275 175.800 0.249 0.000 1.104 189 F CA 1.396 59.490 58.000 0.156 0.000 1.232 189 F CB -0.793 38.266 39.000 0.099 0.000 0.987 189 F HN 0.214 nan 8.300 nan 0.000 0.475 190 W N 0.992 122.284 121.300 -0.012 0.000 2.322 190 W HA -0.261 4.399 4.660 -0.000 0.000 0.326 190 W C 2.397 178.925 176.519 0.014 0.000 1.224 190 W CA 2.311 59.630 57.345 -0.043 0.000 1.257 190 W CB -0.998 28.446 29.460 -0.027 0.000 1.174 190 W HN -0.009 nan 8.180 nan 0.000 0.460 191 S N 0.897 116.730 115.700 0.223 0.000 2.392 191 S HA -0.206 4.264 4.470 -0.000 0.000 0.232 191 S C 1.883 176.481 174.600 -0.004 0.000 1.041 191 S CA 1.971 60.255 58.200 0.140 0.000 1.026 191 S CB -0.686 62.568 63.200 0.090 0.000 0.845 191 S HN 0.428 nan 8.310 nan 0.000 0.465 192 A N -0.318 122.446 122.820 -0.093 0.000 2.147 192 A HA 0.105 4.425 4.320 -0.000 0.000 0.211 192 A C 1.548 178.795 177.584 -0.561 0.000 1.160 192 A CA 0.444 52.309 52.037 -0.285 0.000 0.781 192 A CB -0.122 18.680 19.000 -0.330 0.000 0.842 192 A HN 0.534 nan 8.150 nan 0.000 0.475 193 H N -4.091 114.780 119.070 -0.331 0.000 3.205 193 H HA 0.031 4.587 4.556 -0.000 0.000 0.252 193 H C -0.371 174.743 175.328 -0.356 0.000 1.015 193 H CA -0.511 55.291 56.048 -0.409 0.000 1.192 193 H CB -0.064 29.260 29.762 -0.730 0.000 1.474 193 H HN 0.561 nan 8.280 nan 0.000 0.484 194 W N 5.683 126.647 121.300 -0.561 0.000 2.591 194 W HA 0.115 4.775 4.660 -0.000 0.000 0.330 194 W C -1.637 174.635 176.519 -0.412 0.000 1.435 194 W CA -2.155 54.787 57.345 -0.670 0.000 1.350 194 W CB 0.479 29.073 29.460 -1.443 0.000 1.434 194 W HN 0.026 nan 8.180 nan 0.000 0.553 195 P HA -0.340 nan 4.420 nan 0.000 0.220 195 P C 1.101 178.167 177.300 -0.390 0.000 1.155 195 P CA 2.244 65.078 63.100 -0.443 0.000 0.880 195 P CB 0.233 31.660 31.700 -0.454 0.000 0.790 196 Q N -0.958 118.355 119.800 -0.810 0.000 2.322 196 Q HA 0.105 4.445 4.340 -0.000 0.000 0.203 196 Q C 0.580 176.587 176.000 0.011 0.000 0.923 196 Q CA 0.228 55.764 55.803 -0.445 0.000 0.949 196 Q CB -0.356 27.939 28.738 -0.739 0.000 1.039 196 Q HN 0.164 nan 8.270 nan 0.000 0.496 197 S N 1.943 117.687 115.700 0.074 0.000 2.510 197 S HA -0.001 4.469 4.470 -0.000 0.000 0.279 197 S C 1.431 176.096 174.600 0.110 0.000 1.284 197 S CA -0.452 57.865 58.200 0.195 0.000 1.059 197 S CB 0.379 63.637 63.200 0.098 0.000 0.901 197 S HN 0.480 nan 8.310 nan 0.000 0.491 198 H N 4.991 124.100 119.070 0.065 0.000 2.422 198 H HA -0.142 4.414 4.556 -0.000 0.000 0.298 198 H C 1.187 176.360 175.328 -0.258 0.000 1.098 198 H CA 1.664 57.628 56.048 -0.139 0.000 1.315 198 H CB -0.697 28.925 29.762 -0.234 0.000 1.382 198 H HN 0.748 nan 8.280 nan 0.000 0.523 199 F N 1.773 121.352 119.950 -0.618 0.000 2.411 199 F HA -0.064 4.463 4.527 -0.000 0.000 0.299 199 F C 2.294 177.951 175.800 -0.238 0.000 1.077 199 F CA 1.096 58.905 58.000 -0.318 0.000 1.439 199 F CB -0.184 38.702 39.000 -0.190 0.000 1.085 199 F HN 0.164 nan 8.300 nan 0.000 0.564 200 R N -1.227 119.136 120.500 -0.229 0.000 2.362 200 R HA 0.099 4.439 4.340 -0.000 0.000 0.227 200 R C 0.600 176.562 176.300 -0.563 0.000 0.905 200 R CA 0.208 56.070 56.100 -0.396 0.000 1.067 200 R CB -0.043 29.921 30.300 -0.560 0.000 1.078 200 R HN 0.368 nan 8.270 nan 0.000 0.516 201 H N -0.009 118.936 119.070 -0.207 0.000 2.784 201 H HA 0.189 4.745 4.556 -0.000 0.000 0.273 201 H C -0.272 174.641 175.328 -0.692 0.000 1.112 201 H CA 0.212 56.043 56.048 -0.362 0.000 1.162 201 H CB 0.464 29.971 29.762 -0.425 0.000 1.586 201 H HN 0.368 nan 8.280 nan 0.000 0.548 202 H N -2.026 116.952 119.070 -0.153 0.000 3.081 202 H HA 0.118 4.674 4.556 -0.000 0.000 0.322 202 H C -1.487 173.897 175.328 0.094 0.000 1.266 202 H CA -1.106 54.822 56.048 -0.199 0.000 1.279 202 H CB 0.959 30.562 29.762 -0.264 0.000 1.954 202 H HN -0.077 nan 8.280 nan 0.000 0.530 203 L N 2.565 123.978 121.223 0.317 0.000 2.410 203 L HA 0.314 4.654 4.340 -0.000 0.000 0.273 203 L C -1.001 175.922 176.870 0.088 0.000 1.152 203 L CA 0.149 55.087 54.840 0.163 0.000 0.855 203 L CB 0.236 42.343 42.059 0.079 0.000 1.129 203 L HN 0.553 nan 8.230 nan 0.000 0.463 204 L N 6.819 128.111 121.223 0.114 0.000 2.404 204 L HA 0.544 4.884 4.340 -0.000 0.000 0.272 204 L C -0.518 176.439 176.870 0.145 0.000 0.980 204 L CA -0.250 54.671 54.840 0.135 0.000 0.836 204 L CB 1.722 43.960 42.059 0.298 0.000 1.238 204 L HN 0.703 nan 8.230 nan 0.000 0.408 205 M N 3.359 122.985 119.600 0.043 0.000 2.518 205 M HA 0.673 5.153 4.480 -0.000 0.000 0.300 205 M C -1.573 174.761 176.300 0.056 0.000 1.175 205 M CA -0.379 54.873 55.300 -0.081 0.000 0.890 205 M CB 2.845 35.070 32.600 -0.626 0.000 1.710 205 M HN 0.698 nan 8.290 nan 0.000 0.453 206 C N 3.607 123.030 119.300 0.206 0.000 2.989 206 C HA 0.682 5.142 4.460 -0.000 0.000 0.397 206 C C -1.676 173.551 174.990 0.395 0.000 1.022 206 C CA -0.570 58.651 59.018 0.338 0.000 1.232 206 C CB 1.600 29.414 27.740 0.122 0.000 1.638 206 C HN 1.067 nan 8.230 nan 0.000 0.534 207 R N 4.185 125.002 120.500 0.528 0.000 2.750 207 R HA 0.598 4.938 4.340 -0.000 0.000 0.281 207 R C -1.083 175.455 176.300 0.398 0.000 0.972 207 R CA -0.447 55.892 56.100 0.398 0.000 0.912 207 R CB 1.498 32.073 30.300 0.458 0.000 1.187 207 R HN 0.966 nan 8.270 nan 0.000 0.464 208 H N 2.826 121.973 119.070 0.127 0.000 2.502 208 H HA 0.424 4.980 4.556 -0.000 0.000 0.338 208 H C -0.466 174.947 175.328 0.141 0.000 1.155 208 H CA -0.855 55.243 56.048 0.083 0.000 1.237 208 H CB 1.849 31.585 29.762 -0.044 0.000 1.534 208 H HN 0.226 nan 8.280 nan 0.000 0.523 209 L N 2.656 124.049 121.223 0.284 0.000 2.319 209 L HA 0.255 4.595 4.340 -0.000 0.000 0.267 209 L C -1.624 175.392 176.870 0.243 0.000 1.011 209 L CA -2.066 52.910 54.840 0.226 0.000 0.818 209 L CB 1.922 44.092 42.059 0.185 0.000 1.316 209 L HN 0.440 nan 8.230 nan 0.000 0.432 210 P HA -0.185 nan 4.420 nan 0.000 0.214 210 P C -0.298 177.047 177.300 0.076 0.000 1.172 210 P CA 1.360 64.538 63.100 0.130 0.000 0.925 210 P CB 0.151 31.910 31.700 0.097 0.000 0.793 211 D N -0.852 119.591 120.400 0.072 0.000 2.522 211 D HA 0.210 4.850 4.640 -0.000 0.000 0.218 211 D C 1.166 177.412 176.300 -0.090 0.000 1.149 211 D CA 0.401 54.413 54.000 0.020 0.000 0.981 211 D CB -0.638 40.239 40.800 0.127 0.000 1.041 211 D HN 0.185 nan 8.370 nan 0.000 0.518 212 G N 2.212 110.803 108.800 -0.349 0.000 2.280 212 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.282 212 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.282 212 G C 0.764 175.531 174.900 -0.222 0.000 1.000 212 G CA 0.396 45.141 45.100 -0.593 0.000 0.751 212 G HN 0.617 nan 8.290 nan 0.000 0.515 213 G N -0.738 108.079 108.800 0.028 0.000 2.461 213 G HA2 0.812 4.772 3.960 -0.000 0.000 0.329 213 G HA3 0.812 4.772 3.960 -0.000 0.000 0.329 213 G C -0.295 174.723 174.900 0.197 0.000 1.170 213 G CA -0.111 45.095 45.100 0.177 0.000 0.935 213 G HN 1.076 nan 8.290 nan 0.000 0.492 214 K N -0.446 120.065 120.400 0.185 0.000 2.575 214 K HA 0.568 4.888 4.320 -0.000 0.000 0.279 214 K C -1.647 175.080 176.600 0.213 0.000 0.969 214 K CA -0.954 55.422 56.287 0.147 0.000 0.868 214 K CB 1.284 33.764 32.500 -0.034 0.000 1.457 214 K HN 0.367 nan 8.250 nan 0.000 0.426 215 L N 0.679 122.038 121.223 0.227 0.000 2.334 215 L HA 0.632 4.972 4.340 -0.000 0.000 0.270 215 L C -0.554 176.533 176.870 0.362 0.000 1.018 215 L CA -1.025 53.940 54.840 0.208 0.000 0.811 215 L CB 2.273 44.377 42.059 0.076 0.000 1.271 215 L HN 0.805 nan 8.230 nan 0.000 0.443 216 T N 2.423 117.185 114.554 0.346 0.000 3.293 216 T HA 0.417 4.767 4.350 -0.000 0.000 0.320 216 T C -1.367 173.584 174.700 0.418 0.000 0.995 216 T CA -0.330 61.987 62.100 0.362 0.000 1.041 216 T CB 1.448 70.479 68.868 0.271 0.000 1.058 216 T HN 0.243 nan 8.240 nan 0.000 0.453 217 L N 3.571 125.038 121.223 0.407 0.000 2.334 217 L HA 0.888 5.228 4.340 -0.000 0.000 0.276 217 L C -0.538 176.426 176.870 0.157 0.000 1.014 217 L CA 0.082 55.137 54.840 0.358 0.000 0.815 217 L CB 2.082 44.301 42.059 0.266 0.000 1.268 217 L HN 0.611 nan 8.230 nan 0.000 0.428 218 T N 3.969 118.612 114.554 0.147 0.000 3.160 218 T HA 0.438 4.788 4.350 -0.000 0.000 0.346 218 T C -0.196 174.534 174.700 0.051 0.000 1.027 218 T CA -0.338 61.766 62.100 0.007 0.000 1.287 218 T CB 0.096 68.929 68.868 -0.058 0.000 0.997 218 T HN 0.823 nan 8.240 nan 0.000 0.518 219 N N 0.926 119.634 118.700 0.014 0.000 1.404 219 N HA -0.205 4.535 4.740 -0.000 0.000 0.158 219 N C 0.093 175.573 175.510 -0.051 0.000 0.802 219 N CA 1.602 54.603 53.050 -0.082 0.000 1.056 219 N CB -1.051 37.412 38.487 -0.040 0.000 1.314 219 N HN 0.449 nan 8.380 nan 0.000 0.482 220 F N -0.058 120.019 119.950 0.212 0.000 2.727 220 F HA 0.194 4.721 4.527 -0.000 0.000 0.302 220 F C 1.064 177.004 175.800 0.233 0.000 1.097 220 F CA 0.227 58.347 58.000 0.200 0.000 1.330 220 F CB -0.221 38.873 39.000 0.157 0.000 1.084 220 F HN 0.328 nan 8.300 nan 0.000 0.578 221 H N 0.943 120.198 119.070 0.308 0.000 2.846 221 H HA 0.098 4.654 4.556 -0.000 0.000 0.278 221 H C -0.791 174.722 175.328 0.308 0.000 1.117 221 H CA -0.338 55.865 56.048 0.258 0.000 1.406 221 H CB -0.010 29.850 29.762 0.164 0.000 1.445 221 H HN 0.028 nan 8.280 nan 0.000 0.469 222 F N 3.622 123.702 119.950 0.216 0.000 2.397 222 F HA 0.384 4.911 4.527 -0.000 0.000 0.331 222 F C -0.533 175.411 175.800 0.240 0.000 1.090 222 F CA -0.228 57.931 58.000 0.264 0.000 1.065 222 F CB 1.494 40.621 39.000 0.211 0.000 1.184 222 F HN 0.329 nan 8.300 nan 0.000 0.499 223 T N 5.694 119.852 114.554 -0.661 0.000 3.041 223 T HA 0.364 4.714 4.350 -0.000 0.000 0.321 223 T C -1.242 173.110 174.700 -0.581 0.000 1.184 223 T CA -0.754 61.081 62.100 -0.442 0.000 1.050 223 T CB 1.733 70.584 68.868 -0.028 0.000 1.159 223 T HN 0.717 nan 8.240 nan 0.000 0.469 224 R N 1.616 121.859 120.500 -0.429 0.000 2.589 224 R HA 0.682 5.022 4.340 -0.000 0.000 0.293 224 R C -1.592 174.648 176.300 -0.100 0.000 0.963 224 R CA -0.620 55.387 56.100 -0.155 0.000 0.905 224 R CB 0.973 31.231 30.300 -0.070 0.000 1.144 224 R HN 0.604 nan 8.270 nan 0.000 0.459 225 Y N 1.772 122.080 120.300 0.014 0.000 2.462 225 Y HA 0.367 4.917 4.550 -0.000 0.000 0.346 225 Y C -0.262 175.717 175.900 0.132 0.000 0.976 225 Y CA -0.736 57.403 58.100 0.066 0.000 1.044 225 Y CB 1.781 40.266 38.460 0.042 0.000 1.230 225 Y HN 0.489 nan 8.280 nan 0.000 0.455 226 H N 2.998 122.175 119.070 0.178 0.000 2.589 226 H HA 0.227 4.783 4.556 -0.000 0.000 0.351 226 H C -0.600 174.797 175.328 0.115 0.000 1.074 226 H CA -0.608 55.511 56.048 0.118 0.000 1.203 226 H CB 1.306 31.118 29.762 0.084 0.000 1.558 226 H HN 0.872 nan 8.280 nan 0.000 0.522 227 Q N 2.859 122.346 119.800 -0.521 0.000 2.411 227 Q HA -0.227 4.112 4.340 -0.000 0.000 0.305 227 Q C 0.715 176.564 176.000 -0.253 0.000 1.273 227 Q CA 0.942 56.503 55.803 -0.403 0.000 0.895 227 Q CB -1.347 27.134 28.738 -0.428 0.000 1.198 227 Q HN 1.123 nan 8.270 nan 0.000 0.470 228 G N -0.147 108.555 108.800 -0.163 0.000 2.198 228 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.257 228 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.257 228 G C -0.369 174.353 174.900 -0.297 0.000 1.042 228 G CA 0.350 45.340 45.100 -0.184 0.000 0.791 228 G HN 0.570 nan 8.290 nan 0.000 0.502 229 H N -0.913 118.250 119.070 0.154 0.000 2.717 229 H HA 0.623 5.179 4.556 -0.000 0.000 0.366 229 H C 0.364 175.682 175.328 -0.017 0.000 1.132 229 H CA -0.198 55.901 56.048 0.085 0.000 1.180 229 H CB 1.877 31.657 29.762 0.029 0.000 1.678 229 H HN 0.508 nan 8.280 nan 0.000 0.537 230 A N 3.367 126.169 122.820 -0.030 0.000 2.785 230 A HA 0.301 4.621 4.320 -0.000 0.000 0.294 230 A C 0.062 177.540 177.584 -0.176 0.000 1.597 230 A CA -0.327 51.498 52.037 -0.354 0.000 1.283 230 A CB -1.011 17.816 19.000 -0.288 0.000 1.088 230 A HN 0.316 nan 8.150 nan 0.000 0.568 231 V N 3.763 123.591 119.914 -0.144 0.000 2.348 231 V HA 0.375 4.495 4.120 -0.000 0.000 0.270 231 V C 0.258 176.302 176.094 -0.083 0.000 1.037 231 V CA -0.151 62.114 62.300 -0.058 0.000 0.872 231 V CB -0.031 31.800 31.823 0.014 0.000 1.002 231 V HN 1.082 nan 8.190 nan 0.000 0.464 232 E N 4.533 124.695 120.200 -0.063 0.000 7.598 232 E HA -0.158 4.192 4.350 -0.000 0.000 0.448 232 E C -1.129 175.427 176.600 -0.075 0.000 0.412 232 E CA 0.057 56.433 56.400 -0.039 0.000 0.756 232 E CB -0.046 29.656 29.700 0.003 0.000 0.964 232 E HN 0.825 nan 8.360 nan 0.000 0.262 233 Q N 2.648 122.428 119.800 -0.033 0.000 2.650 233 Q HA 0.379 4.719 4.340 -0.000 0.000 0.239 233 Q C -0.989 174.990 176.000 -0.035 0.000 0.893 233 Q CA -0.613 55.164 55.803 -0.043 0.000 0.755 233 Q CB 2.146 30.880 28.738 -0.007 0.000 1.349 233 Q HN 0.311 nan 8.270 nan 0.000 0.461 234 V N 2.298 122.252 119.914 0.067 0.000 2.539 234 V HA 0.279 4.399 4.120 -0.000 0.000 0.292 234 V C 0.250 176.354 176.094 0.017 0.000 1.045 234 V CA -0.656 61.695 62.300 0.085 0.000 0.945 234 V CB 1.689 33.638 31.823 0.210 0.000 0.993 234 V HN 0.660 nan 8.190 nan 0.000 0.464 235 N N 3.903 122.585 118.700 -0.029 0.000 2.816 235 N HA 0.171 4.911 4.740 -0.000 0.000 0.236 235 N C -0.508 175.020 175.510 0.031 0.000 1.076 235 N CA -0.318 52.718 53.050 -0.022 0.000 0.902 235 N CB 1.265 39.715 38.487 -0.062 0.000 1.149 235 N HN 0.439 nan 8.380 nan 0.000 0.506 236 V N 4.828 124.802 119.914 0.100 0.000 2.780 236 V HA -0.040 4.080 4.120 -0.000 0.000 0.301 236 V C -0.828 175.169 176.094 -0.162 0.000 1.168 236 V CA -0.208 62.113 62.300 0.036 0.000 1.305 236 V CB 0.529 32.454 31.823 0.171 0.000 0.858 236 V HN 0.608 nan 8.190 nan 0.000 0.502 237 P HA 0.090 nan 4.420 nan 0.000 0.245 237 P C -0.063 177.030 177.300 -0.345 0.000 1.203 237 P CA 0.630 63.583 63.100 -0.245 0.000 0.792 237 P CB 0.477 32.105 31.700 -0.120 0.000 0.997 238 D N -2.315 117.878 120.400 -0.345 0.000 2.653 238 D HA 0.022 4.662 4.640 -0.000 0.000 0.258 238 D C 0.758 177.029 176.300 -0.049 0.000 1.252 238 D CA -0.663 53.191 54.000 -0.243 0.000 0.777 238 D CB 1.462 42.204 40.800 -0.097 0.000 1.339 238 D HN -0.333 nan 8.370 nan 0.000 0.422 239 V N 0.242 120.210 119.914 0.091 0.000 2.231 239 V HA -0.164 3.956 4.120 -0.000 0.000 0.248 239 V C -0.844 175.361 176.094 0.186 0.000 1.054 239 V CA 2.194 64.636 62.300 0.237 0.000 1.015 239 V CB -1.788 30.134 31.823 0.166 0.000 0.638 239 V HN 0.538 nan 8.190 nan 0.000 0.444 240 P HA -0.208 nan 4.420 nan 0.000 0.214 240 P C 2.188 179.580 177.300 0.153 0.000 1.163 240 P CA 2.387 65.548 63.100 0.103 0.000 0.889 240 P CB -0.179 31.549 31.700 0.046 0.000 0.790 241 S N -1.263 114.496 115.700 0.099 0.000 2.383 241 S HA -0.178 4.292 4.470 -0.000 0.000 0.229 241 S C 1.788 176.465 174.600 0.128 0.000 1.030 241 S CA 1.157 59.406 58.200 0.081 0.000 1.002 241 S CB -0.998 62.218 63.200 0.026 0.000 0.829 241 S HN -0.047 nan 8.310 nan 0.000 0.467 242 L N 0.426 121.772 121.223 0.205 0.000 2.072 242 L HA 0.093 4.433 4.340 -0.000 0.000 0.205 242 L C 2.013 179.049 176.870 0.276 0.000 1.079 242 L CA 1.878 56.881 54.840 0.271 0.000 0.752 242 L CB -1.183 41.134 42.059 0.429 0.000 0.906 242 L HN 0.450 nan 8.230 nan 0.000 0.436 243 Y N 0.201 120.589 120.300 0.147 0.000 2.151 243 Y HA -0.347 4.203 4.550 -0.000 0.000 0.284 243 Y C 2.746 178.697 175.900 0.085 0.000 1.166 243 Y CA 2.315 60.490 58.100 0.126 0.000 1.163 243 Y CB -0.341 38.175 38.460 0.092 0.000 0.974 243 Y HN 0.394 nan 8.280 nan 0.000 0.511 244 Q N -0.062 119.827 119.800 0.148 0.000 2.016 244 Q HA -0.157 4.183 4.340 -0.000 0.000 0.200 244 Q C 2.229 178.230 176.000 0.001 0.000 0.978 244 Q CA 1.779 57.600 55.803 0.030 0.000 0.833 244 Q CB -0.901 27.869 28.738 0.054 0.000 0.895 244 Q HN 0.513 nan 8.270 nan 0.000 0.427 245 L N -0.059 121.182 121.223 0.030 0.000 2.129 245 L HA -0.165 4.175 4.340 -0.000 0.000 0.212 245 L C 1.833 178.776 176.870 0.122 0.000 1.087 245 L CA 1.697 56.535 54.840 -0.005 0.000 0.757 245 L CB -0.590 41.447 42.059 -0.037 0.000 0.896 245 L HN 0.365 nan 8.230 nan 0.000 0.434 246 L N -1.212 120.107 121.223 0.160 0.000 2.093 246 L HA -0.216 4.124 4.340 -0.000 0.000 0.208 246 L C 2.605 179.572 176.870 0.162 0.000 1.085 246 L CA 1.482 56.463 54.840 0.235 0.000 0.755 246 L CB -0.565 41.576 42.059 0.136 0.000 0.904 246 L HN 0.426 nan 8.230 nan 0.000 0.435 247 Q N -0.826 118.972 119.800 -0.004 0.000 2.096 247 Q HA -0.179 4.161 4.340 -0.000 0.000 0.197 247 Q C 2.103 178.104 176.000 0.002 0.000 0.964 247 Q CA 0.850 56.630 55.803 -0.039 0.000 0.838 247 Q CB -0.026 28.627 28.738 -0.143 0.000 0.906 247 Q HN 0.379 nan 8.270 nan 0.000 0.444 248 Q N 0.923 120.715 119.800 -0.013 0.000 1.890 248 Q HA -0.174 4.165 4.340 -0.000 0.000 0.208 248 Q C 2.078 178.049 176.000 -0.048 0.000 0.982 248 Q CA 1.540 57.323 55.803 -0.034 0.000 0.856 248 Q CB -0.083 28.618 28.738 -0.061 0.000 0.915 248 Q HN 0.144 nan 8.270 nan 0.000 0.427 249 Q N -0.895 118.832 119.800 -0.122 0.000 2.084 249 Q HA -0.062 4.278 4.340 -0.000 0.000 0.202 249 Q C 1.543 177.326 176.000 -0.362 0.000 0.978 249 Q CA 1.520 57.149 55.803 -0.290 0.000 0.844 249 Q CB -0.044 28.366 28.738 -0.547 0.000 0.898 249 Q HN 0.365 nan 8.270 nan 0.000 0.426 250 F N -1.899 118.106 119.950 0.093 0.000 2.731 250 F HA 0.336 4.863 4.527 -0.000 0.000 0.298 250 F C 1.210 177.056 175.800 0.076 0.000 1.106 250 F CA 0.328 58.397 58.000 0.114 0.000 1.329 250 F CB 0.367 39.446 39.000 0.131 0.000 1.100 250 F HN 0.063 nan 8.300 nan 0.000 0.592 251 G N 2.148 111.063 108.800 0.192 0.000 2.353 251 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.294 251 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.294 251 G C -0.563 174.403 174.900 0.110 0.000 1.077 251 G CA -0.398 44.771 45.100 0.114 0.000 1.098 251 G HN 0.186 nan 8.290 nan 0.000 0.511 252 L N 0.855 122.141 121.223 0.106 0.000 2.292 252 L HA 0.689 5.029 4.340 -0.000 0.000 0.284 252 L C 1.240 178.110 176.870 0.000 0.000 1.065 252 L CA 0.363 55.252 54.840 0.082 0.000 0.806 252 L CB 1.489 43.617 42.059 0.116 0.000 1.175 252 L HN 0.386 nan 8.230 nan 0.000 0.431 253 G N 3.956 112.765 108.800 0.015 0.000 2.916 253 G HA2 0.173 4.133 3.960 -0.000 0.000 0.280 253 G HA3 0.173 4.133 3.960 -0.000 0.000 0.280 253 G C 0.905 175.743 174.900 -0.103 0.000 0.758 253 G CA -0.275 44.810 45.100 -0.025 0.000 1.993 253 G HN 0.586 nan 8.290 nan 0.000 0.564 254 V N 1.620 121.379 119.914 -0.259 0.000 2.982 254 V HA -0.074 4.046 4.120 -0.000 0.000 0.265 254 V C 0.857 176.758 176.094 -0.321 0.000 1.122 254 V CA 1.079 63.061 62.300 -0.529 0.000 1.143 254 V CB -0.577 30.823 31.823 -0.705 0.000 0.726 254 V HN 0.555 nan 8.190 nan 0.000 0.507 255 N N 0.288 118.899 118.700 -0.149 0.000 2.402 255 N HA 0.449 5.189 4.740 -0.000 0.000 0.294 255 N C -1.274 174.221 175.510 -0.026 0.000 1.203 255 N CA -0.351 52.657 53.050 -0.071 0.000 0.838 255 N CB 2.040 40.499 38.487 -0.046 0.000 1.306 255 N HN 0.141 nan 8.380 nan 0.000 0.510 256 D N -0.036 120.362 120.400 -0.004 0.000 2.415 256 D HA -0.092 4.548 4.640 -0.000 0.000 0.128 256 D C 0.628 176.933 176.300 0.008 0.000 0.781 256 D CA -0.268 53.734 54.000 0.003 0.000 1.249 256 D CB 0.340 41.150 40.800 0.017 0.000 4.942 256 D HN 0.155 nan 8.370 nan 0.000 0.685 257 V N 4.443 124.353 119.914 -0.006 0.000 2.277 257 V HA -0.287 3.833 4.120 -0.000 0.000 0.255 257 V C 2.437 178.539 176.094 0.012 0.000 1.074 257 V CA 2.608 64.907 62.300 -0.000 0.000 1.058 257 V CB -0.387 31.429 31.823 -0.012 0.000 0.656 257 V HN 0.555 nan 8.190 nan 0.000 0.449 258 K N -0.752 119.635 120.400 -0.023 0.000 2.103 258 K HA 0.035 4.355 4.320 -0.000 0.000 0.215 258 K C 1.966 178.650 176.600 0.140 0.000 1.027 258 K CA 0.710 56.995 56.287 -0.003 0.000 0.953 258 K CB -0.192 32.189 32.500 -0.199 0.000 0.904 258 K HN 0.576 nan 8.250 nan 0.000 0.454 259 H N 0.190 119.307 119.070 0.078 0.000 2.562 259 H HA 0.067 4.623 4.556 -0.000 0.000 0.272 259 H C 0.797 176.223 175.328 0.164 0.000 1.019 259 H CA -0.452 55.657 56.048 0.101 0.000 1.160 259 H CB -0.010 29.802 29.762 0.083 0.000 1.334 259 H HN 0.236 nan 8.280 nan 0.000 0.611 260 G N 0.760 109.694 108.800 0.224 0.000 2.621 260 G HA2 0.389 4.349 3.960 -0.000 0.000 0.271 260 G HA3 0.389 4.349 3.960 -0.000 0.000 0.271 260 G C -0.632 174.449 174.900 0.302 0.000 1.236 260 G CA -0.510 44.686 45.100 0.160 0.000 0.958 260 G HN 0.338 nan 8.290 nan 0.000 0.512 261 F N -1.712 118.303 119.950 0.108 0.000 2.639 261 F HA 0.524 5.051 4.527 -0.000 0.000 0.326 261 F C 0.006 175.901 175.800 0.159 0.000 1.150 261 F CA -0.991 57.073 58.000 0.107 0.000 1.057 261 F CB 0.349 39.402 39.000 0.088 0.000 1.300 261 F HN 0.786 nan 8.300 nan 0.000 0.486 262 T N -1.055 113.621 114.554 0.203 0.000 2.663 262 T HA 0.056 4.406 4.350 -0.000 0.000 0.325 262 T C 0.830 175.513 174.700 -0.029 0.000 1.059 262 T CA 0.679 62.815 62.100 0.060 0.000 1.039 262 T CB 0.994 69.869 68.868 0.012 0.000 0.996 262 T HN 0.990 nan 8.240 nan 0.000 0.539 263 E N 0.102 120.020 120.200 -0.469 0.000 2.230 263 E HA -0.005 4.345 4.350 -0.000 0.000 0.192 263 E C 2.250 178.687 176.600 -0.272 0.000 0.987 263 E CA 0.722 56.598 56.400 -0.874 0.000 0.841 263 E CB -0.451 28.462 29.700 -1.312 0.000 0.783 263 E HN 0.812 nan 8.360 nan 0.000 0.481 264 A N 1.272 123.997 122.820 -0.158 0.000 2.015 264 A HA -0.167 4.153 4.320 -0.000 0.000 0.219 264 A C 1.840 179.408 177.584 -0.027 0.000 1.163 264 A CA 1.237 53.230 52.037 -0.073 0.000 0.646 264 A CB -0.308 18.661 19.000 -0.052 0.000 0.806 264 A HN 0.286 nan 8.150 nan 0.000 0.448 265 E N -0.765 119.443 120.200 0.014 0.000 2.072 265 E HA -0.140 4.210 4.350 -0.000 0.000 0.190 265 E C 1.852 178.465 176.600 0.022 0.000 0.982 265 E CA 1.049 57.470 56.400 0.035 0.000 0.803 265 E CB -0.222 29.540 29.700 0.103 0.000 0.755 265 E HN 0.508 nan 8.360 nan 0.000 0.453 266 L N 0.856 122.136 121.223 0.093 0.000 2.191 266 L HA -0.082 4.258 4.340 -0.000 0.000 0.212 266 L C 2.075 178.958 176.870 0.021 0.000 1.103 266 L CA 1.467 56.356 54.840 0.083 0.000 0.769 266 L CB -0.306 41.915 42.059 0.269 0.000 0.908 266 L HN 0.019 nan 8.230 nan 0.000 0.438 267 A N -0.444 122.383 122.820 0.011 0.000 1.873 267 A HA -0.032 4.288 4.320 -0.000 0.000 0.215 267 A C 2.466 180.029 177.584 -0.036 0.000 1.186 267 A CA 1.476 53.519 52.037 0.010 0.000 0.616 267 A CB -1.150 17.851 19.000 0.002 0.000 0.823 267 A HN 0.511 nan 8.150 nan 0.000 0.442 268 A N -0.566 122.222 122.820 -0.054 0.000 1.940 268 A HA -0.022 4.298 4.320 -0.000 0.000 0.219 268 A C 2.220 179.709 177.584 -0.160 0.000 1.176 268 A CA 1.850 53.836 52.037 -0.085 0.000 0.631 268 A CB -0.878 18.080 19.000 -0.070 0.000 0.814 268 A HN 0.377 nan 8.150 nan 0.000 0.446 269 V N -0.239 119.568 119.914 -0.179 0.000 2.358 269 V HA -0.240 3.880 4.120 -0.000 0.000 0.246 269 V C 2.530 178.331 176.094 -0.488 0.000 1.047 269 V CA 1.916 64.036 62.300 -0.300 0.000 1.035 269 V CB -0.554 31.122 31.823 -0.244 0.000 0.658 269 V HN 0.513 nan 8.190 nan 0.000 0.452 270 M N -0.364 119.048 119.600 -0.313 0.000 2.492 270 M HA 0.064 4.544 4.480 -0.000 0.000 0.262 270 M C 2.257 178.410 176.300 -0.246 0.000 1.090 270 M CA 1.372 56.480 55.300 -0.320 0.000 1.110 270 M CB -1.483 31.042 32.600 -0.125 0.000 1.407 270 M HN 0.385 nan 8.290 nan 0.000 0.470 271 A N 0.423 123.130 122.820 -0.189 0.000 1.969 271 A HA 0.052 4.372 4.320 -0.000 0.000 0.218 271 A C 2.388 179.896 177.584 -0.128 0.000 1.169 271 A CA 1.671 53.652 52.037 -0.092 0.000 0.635 271 A CB -0.716 18.245 19.000 -0.064 0.000 0.810 271 A HN 0.453 nan 8.150 nan 0.000 0.445 272 A N -1.159 121.471 122.820 -0.316 0.000 2.131 272 A HA 0.204 4.524 4.320 -0.000 0.000 0.220 272 A C 0.661 178.276 177.584 0.052 0.000 1.158 272 A CA 0.828 52.722 52.037 -0.238 0.000 0.665 272 A CB -0.503 18.243 19.000 -0.422 0.000 0.795 272 A HN 0.386 nan 8.150 nan 0.000 0.460 273 F N 0.000 119.968 119.950 0.030 0.000 2.286 273 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 273 F CA 0.000 58.027 58.000 0.045 0.000 1.383 273 F CB 0.000 39.021 39.000 0.035 0.000 1.145 273 F HN 0.000 nan 8.300 nan 0.000 0.574