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 3c77_1_X DATA FIRST_RESID 1 DATA SEQUENCE AcTKNAIAQT GFNKDKYFNG DVWYVTDYLD LEPDDVPKRY cAALAAGTAS DATA SEQUENCE GKLKEALYHY DPKTQDTFYD VSELQVESLG KYTANFKKVD KNGNVKVAVT DATA SEQUENCE AGNYYTFTVM YADDSSALIH TcLHKGNKDL GDLYAVLNRN KDAAAGDKVK DATA SEQUENCE SAVSAATLEF SKFISTKENN cAYDNDSLKS LLTK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.566 177.584 -0.030 0.000 1.274 1 A CA 0.000 52.018 52.037 -0.032 0.000 0.836 1 A CB 0.000 19.002 19.000 0.003 0.000 0.831 2 c N 1.185 119.767 118.600 -0.029 0.000 2.539 2 c HA 0.669 5.239 4.570 0.001 0.000 0.392 2 c C 1.882 175.999 174.090 0.046 0.000 1.269 2 c CA 0.583 56.917 56.329 0.009 0.000 2.250 2 c CB 0.628 43.154 42.510 0.028 0.000 2.584 2 c HN 1.126 nan 8.230 nan 0.000 0.589 3 T N -2.163 112.426 114.554 0.059 0.000 3.016 3 T HA 0.180 4.530 4.350 0.001 0.000 0.271 3 T C 0.066 174.793 174.700 0.045 0.000 0.968 3 T CA -0.060 62.071 62.100 0.051 0.000 0.891 3 T CB 0.099 68.995 68.868 0.047 0.000 1.149 3 T HN 0.531 nan 8.240 nan 0.000 0.524 4 K N 2.931 123.355 120.400 0.040 0.000 2.206 4 K HA 0.458 4.779 4.320 0.001 0.000 0.264 4 K C -1.046 175.465 176.600 -0.149 0.000 0.967 4 K CA -0.616 55.649 56.287 -0.038 0.000 0.844 4 K CB 1.557 34.038 32.500 -0.032 0.000 1.099 4 K HN 0.100 nan 8.250 nan 0.000 0.441 5 N N 1.942 120.581 118.700 -0.102 0.000 2.645 5 N HA 0.160 4.900 4.740 0.001 0.000 0.233 5 N C -0.941 174.486 175.510 -0.138 0.000 1.058 5 N CA -0.261 52.720 53.050 -0.115 0.000 0.942 5 N CB 0.419 38.877 38.487 -0.049 0.000 1.210 5 N HN 0.599 nan 8.380 nan 0.000 0.512 6 A N 3.743 126.404 122.820 -0.265 0.000 2.462 6 A HA 0.333 4.654 4.320 0.001 0.000 0.243 6 A C 0.206 177.751 177.584 -0.066 0.000 1.076 6 A CA -0.261 51.684 52.037 -0.152 0.000 0.773 6 A CB 0.154 19.029 19.000 -0.208 0.000 1.010 6 A HN 0.598 nan 8.150 nan 0.000 0.493 7 I N 1.905 122.466 120.570 -0.014 0.000 2.331 7 I HA 0.353 4.523 4.170 0.001 0.000 0.292 7 I C 1.026 177.137 176.117 -0.010 0.000 0.998 7 I CA -0.251 61.041 61.300 -0.013 0.000 1.267 7 I CB 0.532 38.534 38.000 0.004 0.000 1.386 7 I HN 0.740 nan 8.210 nan 0.000 0.476 8 A N 6.271 129.065 122.820 -0.043 0.000 2.425 8 A HA 0.097 4.418 4.320 0.001 0.000 0.242 8 A C 0.533 178.107 177.584 -0.017 0.000 1.077 8 A CA -0.250 51.740 52.037 -0.080 0.000 0.781 8 A CB 0.122 19.041 19.000 -0.136 0.000 1.020 8 A HN 0.796 nan 8.150 nan 0.000 0.494 9 Q N 0.910 120.703 119.800 -0.011 0.000 2.283 9 Q HA 0.040 4.380 4.340 0.001 0.000 0.301 9 Q C -0.340 175.730 176.000 0.116 0.000 1.063 9 Q CA 0.441 56.297 55.803 0.088 0.000 0.952 9 Q CB 0.208 29.032 28.738 0.143 0.000 1.166 9 Q HN 0.717 nan 8.270 nan 0.000 0.381 10 T N 3.474 118.091 114.554 0.105 0.000 2.867 10 T HA 0.230 4.581 4.350 0.001 0.000 0.297 10 T C 0.856 175.630 174.700 0.123 0.000 0.989 10 T CA 0.783 62.941 62.100 0.097 0.000 1.159 10 T CB 0.324 69.236 68.868 0.074 0.000 0.928 10 T HN 0.936 nan 8.240 nan 0.000 0.538 11 G N 3.119 111.993 108.800 0.123 0.000 2.160 11 G HA2 -0.262 3.698 3.960 0.001 0.000 0.251 11 G HA3 -0.262 3.698 3.960 0.001 0.000 0.251 11 G C 0.074 175.066 174.900 0.152 0.000 1.008 11 G CA -0.254 44.915 45.100 0.115 0.000 0.724 11 G HN 0.790 nan 8.290 nan 0.000 0.514 12 F N 1.362 121.338 119.950 0.044 0.000 2.623 12 F HA 0.319 4.846 4.527 0.001 0.000 0.383 12 F C 0.493 176.340 175.800 0.079 0.000 1.077 12 F CA -0.617 57.410 58.000 0.046 0.000 1.268 12 F CB 0.560 39.584 39.000 0.039 0.000 1.053 12 F HN 0.138 nan 8.300 nan 0.000 0.571 13 N N 6.322 124.666 118.700 -0.593 0.000 2.589 13 N HA 0.063 4.804 4.740 0.001 0.000 0.232 13 N C 0.763 175.811 175.510 -0.770 0.000 1.015 13 N CA -0.265 52.504 53.050 -0.469 0.000 0.931 13 N CB 0.666 39.040 38.487 -0.189 0.000 1.150 13 N HN 0.832 nan 8.380 nan 0.000 0.512 14 K N 1.942 121.973 120.400 -0.615 0.000 2.097 14 K HA -0.073 4.248 4.320 0.001 0.000 0.205 14 K C 0.196 176.893 176.600 0.161 0.000 1.050 14 K CA 1.042 57.209 56.287 -0.200 0.000 0.938 14 K CB 0.180 32.834 32.500 0.257 0.000 0.718 14 K HN 0.153 nan 8.250 nan 0.000 0.442 15 D N 1.348 121.790 120.400 0.070 0.000 2.178 15 D HA -0.063 4.578 4.640 0.001 0.000 0.202 15 D C 1.680 178.040 176.300 0.099 0.000 0.974 15 D CA 1.033 55.104 54.000 0.117 0.000 0.841 15 D CB 0.070 40.906 40.800 0.061 0.000 0.953 15 D HN 0.313 nan 8.370 nan 0.000 0.478 16 K N -0.457 119.967 120.400 0.039 0.000 2.062 16 K HA -0.133 4.188 4.320 0.001 0.000 0.205 16 K C 2.116 178.778 176.600 0.103 0.000 1.051 16 K CA 0.596 56.908 56.287 0.042 0.000 0.941 16 K CB -0.186 32.325 32.500 0.018 0.000 0.719 16 K HN 0.171 nan 8.250 nan 0.000 0.440 17 Y N 0.467 120.773 120.300 0.009 0.000 2.163 17 Y HA -0.143 4.408 4.550 0.002 0.000 0.288 17 Y C 0.756 176.672 175.900 0.026 0.000 1.136 17 Y CA 1.351 59.504 58.100 0.089 0.000 1.147 17 Y CB 0.068 38.533 38.460 0.010 0.000 0.987 17 Y HN -0.131 nan 8.280 nan 0.000 0.509 18 F N 1.968 122.115 119.950 0.329 0.000 2.733 18 F HA 0.147 4.674 4.527 0.000 0.000 0.344 18 F C 0.840 176.684 175.800 0.072 0.000 1.179 18 F CA -0.394 57.727 58.000 0.201 0.000 1.316 18 F CB -0.698 38.437 39.000 0.224 0.000 1.577 18 F HN 0.235 nan 8.300 nan 0.000 0.591 19 N N -0.164 118.599 118.700 0.105 0.000 2.230 19 N HA 0.153 4.894 4.740 0.001 0.000 0.202 19 N C 1.480 176.982 175.510 -0.012 0.000 1.119 19 N CA 0.577 53.644 53.050 0.029 0.000 0.851 19 N CB 0.350 38.815 38.487 -0.037 0.000 0.990 19 N HN 0.428 nan 8.380 nan 0.000 0.497 20 G N -0.314 108.487 108.800 0.003 0.000 2.176 20 G HA2 -0.288 3.672 3.960 0.001 0.000 0.253 20 G HA3 -0.288 3.672 3.960 0.001 0.000 0.253 20 G C -0.321 174.520 174.900 -0.099 0.000 0.979 20 G CA 0.366 45.453 45.100 -0.021 0.000 0.641 20 G HN 0.618 nan 8.290 nan 0.000 0.530 21 D N -0.424 119.858 120.400 -0.196 0.000 2.432 21 D HA 0.583 5.224 4.640 0.001 0.000 0.258 21 D C 0.711 176.779 176.300 -0.386 0.000 1.146 21 D CA -0.360 53.465 54.000 -0.291 0.000 1.015 21 D CB 1.488 42.068 40.800 -0.367 0.000 1.107 21 D HN 0.174 nan 8.370 nan 0.000 0.529 22 V N 1.465 121.118 119.914 -0.436 0.000 2.567 22 V HA 0.296 4.416 4.120 0.001 0.000 0.289 22 V C -0.481 175.191 176.094 -0.703 0.000 1.049 22 V CA -0.363 61.629 62.300 -0.514 0.000 0.969 22 V CB 1.019 32.504 31.823 -0.562 0.000 0.995 22 V HN 0.459 nan 8.190 nan 0.000 0.471 23 W N 3.190 124.165 121.300 -0.543 0.000 2.587 23 W HA 0.612 5.273 4.660 0.002 0.000 0.324 23 W C -0.862 175.319 176.519 -0.563 0.000 1.040 23 W CA -0.544 56.527 57.345 -0.458 0.000 1.222 23 W CB 1.291 30.556 29.460 -0.325 0.000 1.381 23 W HN 0.456 nan 8.180 nan 0.000 0.483 24 Y N 1.879 122.223 120.300 0.073 0.000 2.342 24 Y HA 0.430 4.980 4.550 0.001 0.000 0.334 24 Y C 0.395 176.333 175.900 0.064 0.000 1.067 24 Y CA -1.194 56.863 58.100 -0.071 0.000 1.128 24 Y CB 0.736 39.061 38.460 -0.225 0.000 1.200 24 Y HN -0.026 nan 8.280 nan 0.000 0.464 25 V N 3.070 123.109 119.914 0.208 0.000 2.470 25 V HA 0.020 4.141 4.120 0.001 0.000 0.276 25 V C 0.886 177.145 176.094 0.275 0.000 1.040 25 V CA 0.661 63.089 62.300 0.214 0.000 1.008 25 V CB 0.647 32.564 31.823 0.156 0.000 0.990 25 V HN 1.088 nan 8.190 nan 0.000 0.477 26 T N 0.288 115.006 114.554 0.273 0.000 3.023 26 T HA 0.222 4.573 4.350 0.001 0.000 0.249 26 T C 0.153 175.023 174.700 0.283 0.000 1.050 26 T CA 0.100 62.355 62.100 0.259 0.000 1.088 26 T CB 0.181 69.179 68.868 0.218 0.000 0.946 26 T HN 0.648 nan 8.240 nan 0.000 0.480 27 D N -0.031 120.577 120.400 0.346 0.000 2.736 27 D HA 0.553 5.193 4.640 0.001 0.000 0.223 27 D C -1.636 174.973 176.300 0.516 0.000 1.231 27 D CA -0.840 53.369 54.000 0.348 0.000 0.818 27 D CB 1.590 42.607 40.800 0.361 0.000 1.587 27 D HN 0.471 nan 8.370 nan 0.000 0.463 28 Y N -0.348 120.133 120.300 0.301 0.000 2.597 28 Y HA 0.786 5.336 4.550 0.001 0.000 0.340 28 Y C -2.027 173.743 175.900 -0.218 0.000 1.097 28 Y CA -1.512 56.669 58.100 0.134 0.000 1.037 28 Y CB 1.201 39.691 38.460 0.050 0.000 1.305 28 Y HN 0.365 nan 8.280 nan 0.000 0.463 29 L N 3.418 124.441 121.223 -0.334 0.000 2.427 29 L HA 0.460 4.801 4.340 0.001 0.000 0.264 29 L C -1.352 175.451 176.870 -0.111 0.000 0.989 29 L CA -0.255 54.267 54.840 -0.531 0.000 0.865 29 L CB 1.058 42.366 42.059 -1.251 0.000 1.209 29 L HN 0.843 nan 8.230 nan 0.000 0.430 30 D N 3.852 124.241 120.400 -0.020 0.000 2.264 30 D HA 0.214 4.855 4.640 0.001 0.000 0.250 30 D C 0.960 177.246 176.300 -0.025 0.000 1.113 30 D CA -0.178 53.813 54.000 -0.015 0.000 0.871 30 D CB 1.633 42.426 40.800 -0.011 0.000 1.167 30 D HN 0.618 nan 8.370 nan 0.000 0.447 31 L N 2.333 123.553 121.223 -0.005 0.000 2.492 31 L HA 0.049 4.389 4.340 0.001 0.000 0.223 31 L C 0.667 177.532 176.870 -0.009 0.000 1.132 31 L CA 0.738 55.587 54.840 0.014 0.000 0.850 31 L CB 0.061 42.156 42.059 0.060 0.000 0.966 31 L HN 0.330 nan 8.230 nan 0.000 0.454 32 E N 1.138 121.321 120.200 -0.028 0.000 3.406 32 E HA 0.155 4.506 4.350 0.001 0.000 0.210 32 E C -2.072 174.505 176.600 -0.038 0.000 1.167 32 E CA -1.398 54.983 56.400 -0.032 0.000 1.132 32 E CB 0.929 30.605 29.700 -0.040 0.000 1.309 32 E HN 0.061 nan 8.360 nan 0.000 0.424 33 P HA 0.140 nan 4.420 nan 0.000 0.235 33 P C -0.460 176.828 177.300 -0.021 0.000 1.725 33 P CA 0.030 63.116 63.100 -0.023 0.000 0.894 33 P CB 0.198 31.884 31.700 -0.023 0.000 1.704 34 D N -0.560 119.823 120.400 -0.028 0.000 2.440 34 D HA 0.017 4.657 4.640 0.001 0.000 0.216 34 D C 0.961 177.234 176.300 -0.045 0.000 1.150 34 D CA 0.223 54.206 54.000 -0.029 0.000 0.832 34 D CB 0.194 40.980 40.800 -0.024 0.000 0.992 34 D HN -0.039 nan 8.370 nan 0.000 0.502 35 D N -0.330 120.034 120.400 -0.060 0.000 2.234 35 D HA -0.023 4.617 4.640 0.001 0.000 0.205 35 D C 0.811 177.035 176.300 -0.127 0.000 0.962 35 D CA 0.650 54.596 54.000 -0.090 0.000 0.855 35 D CB 0.583 41.322 40.800 -0.101 0.000 0.951 35 D HN 0.174 nan 8.370 nan 0.000 0.500 36 V N -2.407 117.435 119.914 -0.119 0.000 2.823 36 V HA 0.630 4.751 4.120 0.001 0.000 0.312 36 V C -2.834 173.214 176.094 -0.076 0.000 1.072 36 V CA -2.350 59.832 62.300 -0.197 0.000 0.937 36 V CB 2.059 33.685 31.823 -0.330 0.000 1.013 36 V HN -0.295 nan 8.190 nan 0.000 0.430 37 P HA 0.248 nan 4.420 nan 0.000 0.268 37 P C 0.377 177.780 177.300 0.173 0.000 1.208 37 P CA -0.153 62.999 63.100 0.087 0.000 0.777 37 P CB 0.508 32.336 31.700 0.213 0.000 0.875 38 K N 0.913 121.396 120.400 0.138 0.000 2.288 38 K HA -0.040 4.281 4.320 0.001 0.000 0.201 38 K C 0.241 176.950 176.600 0.182 0.000 1.048 38 K CA 0.961 57.330 56.287 0.136 0.000 0.956 38 K CB 0.068 32.600 32.500 0.054 0.000 0.746 38 K HN 0.397 nan 8.250 nan 0.000 0.461 39 R N 0.247 120.857 120.500 0.184 0.000 2.320 39 R HA 0.277 4.618 4.340 0.001 0.000 0.319 39 R C -1.505 174.924 176.300 0.215 0.000 0.969 39 R CA -0.486 55.712 56.100 0.163 0.000 0.857 39 R CB 0.851 31.192 30.300 0.067 0.000 1.160 39 R HN -0.062 nan 8.270 nan 0.000 0.491 40 Y N 1.342 121.708 120.300 0.111 0.000 2.424 40 Y HA 0.294 4.845 4.550 0.002 0.000 0.323 40 Y C -1.184 174.698 175.900 -0.031 0.000 1.174 40 Y CA -0.895 57.193 58.100 -0.020 0.000 1.060 40 Y CB 1.274 39.660 38.460 -0.123 0.000 1.314 40 Y HN 0.618 nan 8.280 nan 0.000 0.439 41 c N 3.479 121.984 118.600 -0.158 0.000 2.562 41 c HA 1.053 5.623 4.570 0.001 0.000 0.332 41 c C -0.274 173.785 174.090 -0.053 0.000 1.201 41 c CA -0.276 56.063 56.329 0.017 0.000 1.803 41 c CB 0.999 43.528 42.510 0.031 0.000 2.328 41 c HN 0.956 nan 8.230 nan 0.000 0.500 42 A N 0.760 123.639 122.820 0.099 0.000 2.599 42 A HA 0.943 5.264 4.320 0.001 0.000 0.294 42 A C -1.262 176.410 177.584 0.146 0.000 1.055 42 A CA 0.179 52.172 52.037 -0.072 0.000 0.683 42 A CB 0.845 19.616 19.000 -0.382 0.000 1.278 42 A HN 2.004 nan 8.150 nan 0.000 0.412 43 A N 0.034 122.910 122.820 0.093 0.000 2.609 43 A HA 0.955 5.276 4.320 0.001 0.000 0.291 43 A C -1.394 176.173 177.584 -0.028 0.000 1.096 43 A CA -0.023 52.022 52.037 0.015 0.000 0.684 43 A CB 1.138 20.113 19.000 -0.041 0.000 1.282 43 A HN 2.430 nan 8.150 nan 0.000 0.412 44 L N -2.557 118.618 121.223 -0.079 0.000 2.479 44 L HA 1.060 5.400 4.340 0.001 0.000 0.255 44 L C -0.413 176.431 176.870 -0.043 0.000 1.026 44 L CA -0.606 54.220 54.840 -0.024 0.000 0.842 44 L CB 1.617 43.656 42.059 -0.034 0.000 1.444 44 L HN 1.602 nan 8.230 nan 0.000 0.409 45 A N 0.702 123.528 122.820 0.009 0.000 2.386 45 A HA 1.035 5.355 4.320 0.001 0.000 0.311 45 A C -0.786 176.844 177.584 0.077 0.000 1.068 45 A CA -0.083 51.949 52.037 -0.009 0.000 0.743 45 A CB 1.654 20.637 19.000 -0.028 0.000 1.258 45 A HN 1.712 nan 8.150 nan 0.000 0.429 46 A N 0.809 123.683 122.820 0.091 0.000 2.398 46 A HA 0.936 5.257 4.320 0.001 0.000 0.301 46 A C -0.086 177.676 177.584 0.297 0.000 1.041 46 A CA 0.089 52.281 52.037 0.258 0.000 0.711 46 A CB 1.394 20.506 19.000 0.187 0.000 1.240 46 A HN 2.448 nan 8.150 nan 0.000 0.420 47 G N -0.176 108.833 108.800 0.349 0.000 2.495 47 G HA2 0.563 4.524 3.960 0.001 0.000 0.294 47 G HA3 0.563 4.524 3.960 0.001 0.000 0.294 47 G C -1.046 173.939 174.900 0.143 0.000 1.397 47 G CA -0.342 44.904 45.100 0.242 0.000 0.790 47 G HN 0.736 nan 8.290 nan 0.000 0.486 48 T N 0.555 115.163 114.554 0.090 0.000 2.799 48 T HA 0.680 5.031 4.350 0.001 0.000 0.286 48 T C 0.044 174.767 174.700 0.037 0.000 0.973 48 T CA 0.336 62.459 62.100 0.037 0.000 1.035 48 T CB 1.367 70.250 68.868 0.024 0.000 0.932 48 T HN 1.301 nan 8.240 nan 0.000 0.469 49 A N 2.230 125.068 122.820 0.030 0.000 2.335 49 A HA 0.636 4.956 4.320 0.001 0.000 0.304 49 A C 0.578 178.174 177.584 0.020 0.000 1.118 49 A CA -0.788 51.265 52.037 0.027 0.000 0.757 49 A CB 0.646 19.667 19.000 0.034 0.000 1.188 49 A HN 0.827 nan 8.150 nan 0.000 0.460 50 S N 1.322 117.032 115.700 0.016 0.000 3.477 50 S HA -0.126 4.344 4.470 0.001 0.000 0.371 50 S C 1.497 176.104 174.600 0.011 0.000 0.965 50 S CA 1.903 60.110 58.200 0.013 0.000 1.239 50 S CB -1.435 61.773 63.200 0.013 0.000 0.918 50 S HN 2.771 nan 8.310 nan 0.000 0.498 51 G N -0.498 108.308 108.800 0.011 0.000 2.184 51 G HA2 -0.316 3.645 3.960 0.001 0.000 0.264 51 G HA3 -0.316 3.645 3.960 0.001 0.000 0.264 51 G C -0.151 174.751 174.900 0.003 0.000 0.975 51 G CA 0.688 45.792 45.100 0.007 0.000 0.642 51 G HN 0.562 nan 8.290 nan 0.000 0.536 52 K N 0.005 120.408 120.400 0.005 0.000 2.206 52 K HA 0.620 4.941 4.320 0.001 0.000 0.264 52 K C -0.241 176.352 176.600 -0.012 0.000 0.967 52 K CA -1.157 55.130 56.287 0.001 0.000 0.844 52 K CB 2.279 34.787 32.500 0.013 0.000 1.099 52 K HN 0.171 nan 8.250 nan 0.000 0.441 53 L N 3.407 124.603 121.223 -0.045 0.000 2.360 53 L HA 0.180 4.520 4.340 0.001 0.000 0.276 53 L C -0.404 176.441 176.870 -0.042 0.000 1.121 53 L CA 0.751 55.519 54.840 -0.120 0.000 0.845 53 L CB 0.207 42.116 42.059 -0.250 0.000 1.143 53 L HN 0.336 nan 8.230 nan 0.000 0.452 54 K N 4.277 124.690 120.400 0.021 0.000 2.477 54 K HA 0.505 4.826 4.320 0.001 0.000 0.255 54 K C -1.345 175.375 176.600 0.200 0.000 0.952 54 K CA -0.685 55.667 56.287 0.108 0.000 0.826 54 K CB 2.225 34.784 32.500 0.100 0.000 1.331 54 K HN 0.588 nan 8.250 nan 0.000 0.437 55 E N 0.490 120.829 120.200 0.233 0.000 2.292 55 E HA 0.629 4.980 4.350 0.001 0.000 0.272 55 E C -1.655 175.090 176.600 0.242 0.000 0.881 55 E CA -0.715 55.843 56.400 0.264 0.000 0.754 55 E CB 1.933 31.834 29.700 0.335 0.000 1.201 55 E HN 0.655 nan 8.360 nan 0.000 0.425 56 A N 4.657 127.597 122.820 0.200 0.000 2.330 56 A HA 0.732 5.053 4.320 0.001 0.000 0.327 56 A C -1.184 176.520 177.584 0.199 0.000 1.155 56 A CA -0.615 51.548 52.037 0.210 0.000 0.803 56 A CB 0.629 19.734 19.000 0.176 0.000 1.208 56 A HN 0.593 nan 8.150 nan 0.000 0.477 57 L N 1.254 122.621 121.223 0.241 0.000 2.341 57 L HA 0.594 4.934 4.340 0.001 0.000 0.267 57 L C -1.082 175.931 176.870 0.238 0.000 1.009 57 L CA -0.825 54.123 54.840 0.179 0.000 0.819 57 L CB 2.051 44.201 42.059 0.152 0.000 1.323 57 L HN 0.792 nan 8.230 nan 0.000 0.425 58 Y N 0.784 121.027 120.300 -0.094 0.000 2.406 58 Y HA 0.556 5.107 4.550 0.001 0.000 0.340 58 Y C -1.195 174.483 175.900 -0.371 0.000 0.975 58 Y CA -0.643 57.251 58.100 -0.344 0.000 1.056 58 Y CB 1.324 39.594 38.460 -0.316 0.000 1.210 58 Y HN 0.519 nan 8.280 nan 0.000 0.448 59 H N 4.737 123.056 119.070 -1.251 0.000 2.637 59 H HA 0.509 5.066 4.556 0.001 0.000 0.363 59 H C -1.962 172.545 175.328 -1.367 0.000 1.131 59 H CA -0.771 54.571 56.048 -1.177 0.000 1.183 59 H CB 1.899 30.847 29.762 -1.357 0.000 1.637 59 H HN 0.625 nan 8.280 nan 0.000 0.531 60 Y N 1.604 121.252 120.300 -1.086 0.000 2.401 60 Y HA 0.206 4.757 4.550 0.001 0.000 0.330 60 Y C -1.553 173.786 175.900 -0.934 0.000 1.071 60 Y CA -0.962 56.615 58.100 -0.871 0.000 1.049 60 Y CB 1.568 39.617 38.460 -0.685 0.000 1.239 60 Y HN 0.645 nan 8.280 nan 0.000 0.437 61 D N 8.387 128.046 120.400 -1.235 0.000 2.347 61 D HA 0.267 4.908 4.640 0.001 0.000 0.235 61 D C -1.981 173.694 176.300 -1.043 0.000 1.149 61 D CA -2.220 51.152 54.000 -1.047 0.000 0.850 61 D CB 2.187 42.658 40.800 -0.547 0.000 1.061 61 D HN 0.371 nan 8.370 nan 0.000 0.487 62 P HA -0.075 nan 4.420 nan 0.000 0.226 62 P C 0.865 178.015 177.300 -0.250 0.000 1.153 62 P CA 0.561 63.420 63.100 -0.402 0.000 0.777 62 P CB 0.734 32.370 31.700 -0.107 0.000 0.794 63 K N -0.289 119.974 120.400 -0.228 0.000 2.141 63 K HA 0.038 4.359 4.320 0.001 0.000 0.202 63 K C 2.135 178.652 176.600 -0.138 0.000 1.045 63 K CA 1.859 58.068 56.287 -0.129 0.000 0.971 63 K CB -1.285 31.168 32.500 -0.078 0.000 0.795 63 K HN 0.234 nan 8.250 nan 0.000 0.459 64 T N -1.102 113.345 114.554 -0.178 0.000 3.067 64 T HA -0.007 4.343 4.350 0.001 0.000 0.261 64 T C 0.728 175.334 174.700 -0.158 0.000 1.110 64 T CA 0.346 62.366 62.100 -0.132 0.000 1.113 64 T CB 0.039 68.849 68.868 -0.096 0.000 0.917 64 T HN 0.279 nan 8.240 nan 0.000 0.499 65 Q N 0.104 119.713 119.800 -0.318 0.000 2.424 65 Q HA -0.178 4.163 4.340 0.001 0.000 0.234 65 Q C -0.458 175.419 176.000 -0.204 0.000 0.748 65 Q CA 0.876 56.494 55.803 -0.309 0.000 1.286 65 Q CB -2.237 26.496 28.738 -0.008 0.000 1.494 65 Q HN 0.689 nan 8.270 nan 0.000 0.683 66 D N 0.473 120.747 120.400 -0.211 0.000 2.472 66 D HA 0.271 4.912 4.640 0.001 0.000 0.237 66 D C -0.336 175.927 176.300 -0.062 0.000 1.141 66 D CA 1.341 55.309 54.000 -0.054 0.000 0.875 66 D CB 0.802 41.611 40.800 0.015 0.000 1.192 66 D HN 0.092 nan 8.370 nan 0.000 0.450 67 T N 2.509 117.132 114.554 0.115 0.000 3.159 67 T HA 0.554 4.905 4.350 0.001 0.000 0.343 67 T C -1.769 173.030 174.700 0.165 0.000 1.364 67 T CA -0.719 61.392 62.100 0.018 0.000 1.102 67 T CB -0.015 68.956 68.868 0.173 0.000 1.263 67 T HN 0.322 nan 8.240 nan 0.000 0.477 68 F N 1.904 121.797 119.950 -0.095 0.000 2.654 68 F HA 0.811 5.338 4.527 0.001 0.000 0.308 68 F C -2.119 173.654 175.800 -0.044 0.000 1.108 68 F CA -1.467 56.536 58.000 0.006 0.000 0.957 68 F CB 0.784 39.777 39.000 -0.011 0.000 1.309 68 F HN 0.484 nan 8.300 nan 0.000 0.446 69 Y N 0.324 120.810 120.300 0.311 0.000 2.487 69 Y HA 0.660 5.210 4.550 0.001 0.000 0.337 69 Y C -0.805 175.269 175.900 0.289 0.000 1.076 69 Y CA -0.533 57.733 58.100 0.277 0.000 1.115 69 Y CB 2.135 40.738 38.460 0.238 0.000 1.235 69 Y HN 0.666 nan 8.280 nan 0.000 0.468 70 D N 0.076 120.735 120.400 0.433 0.000 2.596 70 D HA 0.727 5.367 4.640 0.001 0.000 0.234 70 D C -1.600 174.900 176.300 0.334 0.000 1.181 70 D CA -0.494 53.725 54.000 0.365 0.000 0.856 70 D CB 2.559 43.554 40.800 0.325 0.000 1.498 70 D HN 0.178 nan 8.370 nan 0.000 0.446 71 V N 0.488 120.590 119.914 0.313 0.000 2.888 71 V HA 0.748 4.868 4.120 0.001 0.000 0.309 71 V C -0.797 175.468 176.094 0.285 0.000 1.114 71 V CA -0.701 61.762 62.300 0.272 0.000 0.940 71 V CB 2.035 33.976 31.823 0.196 0.000 1.021 71 V HN 0.619 nan 8.190 nan 0.000 0.426 72 S N 1.899 117.765 115.700 0.277 0.000 2.536 72 S HA 0.511 4.982 4.470 0.001 0.000 0.287 72 S C -0.824 173.878 174.600 0.170 0.000 1.101 72 S CA -0.878 57.471 58.200 0.249 0.000 0.950 72 S CB 1.911 65.295 63.200 0.306 0.000 1.056 72 S HN 0.774 nan 8.310 nan 0.000 0.481 73 E N 1.815 122.087 120.200 0.120 0.000 2.289 73 E HA 0.302 4.652 4.350 0.001 0.000 0.278 73 E C -0.748 175.896 176.600 0.075 0.000 1.032 73 E CA -0.222 56.226 56.400 0.080 0.000 0.854 73 E CB 0.746 30.477 29.700 0.053 0.000 1.046 73 E HN 0.411 nan 8.360 nan 0.000 0.409 74 L N 2.853 124.113 121.223 0.062 0.000 2.334 74 L HA 0.276 4.616 4.340 0.001 0.000 0.277 74 L C 0.221 177.141 176.870 0.084 0.000 1.075 74 L CA -0.417 54.469 54.840 0.078 0.000 0.804 74 L CB 0.936 43.002 42.059 0.012 0.000 1.174 74 L HN 0.397 nan 8.230 nan 0.000 0.438 75 Q N 1.434 121.296 119.800 0.103 0.000 2.342 75 Q HA 0.508 4.849 4.340 0.001 0.000 0.267 75 Q C -1.196 174.849 176.000 0.074 0.000 1.038 75 Q CA -0.833 55.008 55.803 0.063 0.000 0.832 75 Q CB 3.133 31.864 28.738 -0.012 0.000 1.323 75 Q HN 0.338 nan 8.270 nan 0.000 0.448 76 V N 2.737 122.639 119.914 -0.019 0.000 2.432 76 V HA 0.076 4.197 4.120 0.001 0.000 0.275 76 V C 0.503 176.456 176.094 -0.235 0.000 1.043 76 V CA -0.190 61.965 62.300 -0.242 0.000 0.925 76 V CB 1.261 32.975 31.823 -0.182 0.000 0.985 76 V HN 0.807 nan 8.190 nan 0.000 0.466 77 E N 2.442 122.450 120.200 -0.320 0.000 2.162 77 E HA 0.138 4.488 4.350 0.001 0.000 0.193 77 E C 0.736 177.213 176.600 -0.205 0.000 0.953 77 E CA 0.855 57.126 56.400 -0.216 0.000 0.849 77 E CB 0.599 30.188 29.700 -0.184 0.000 0.810 77 E HN 0.838 nan 8.360 nan 0.000 0.470 78 S N -0.714 114.817 115.700 -0.282 0.000 2.683 78 S HA 0.275 4.746 4.470 0.001 0.000 0.269 78 S C -0.872 173.577 174.600 -0.252 0.000 1.165 78 S CA -0.994 57.085 58.200 -0.201 0.000 0.840 78 S CB 0.827 63.946 63.200 -0.135 0.000 1.169 78 S HN 0.028 nan 8.310 nan 0.000 0.490 79 L N 2.366 123.522 121.223 -0.111 0.000 2.700 79 L HA 0.443 4.783 4.340 0.001 0.000 0.272 79 L C 1.430 178.253 176.870 -0.078 0.000 1.176 79 L CA 2.404 57.245 54.840 0.001 0.000 0.961 79 L CB -0.822 41.286 42.059 0.082 0.000 1.249 79 L HN 1.713 nan 8.230 nan 0.000 0.487 80 G N 3.075 111.833 108.800 -0.069 0.000 2.179 80 G HA2 -0.328 3.632 3.960 0.001 0.000 0.260 80 G HA3 -0.328 3.632 3.960 0.001 0.000 0.260 80 G C 0.376 175.060 174.900 -0.361 0.000 0.977 80 G CA 0.450 45.301 45.100 -0.416 0.000 0.641 80 G HN 0.760 nan 8.290 nan 0.000 0.533 81 K N -0.234 119.869 120.400 -0.496 0.000 2.507 81 K HA 0.690 5.010 4.320 0.001 0.000 0.252 81 K C -1.176 175.005 176.600 -0.698 0.000 0.943 81 K CA -0.877 55.149 56.287 -0.436 0.000 0.808 81 K CB 1.143 33.482 32.500 -0.268 0.000 1.142 81 K HN 0.121 nan 8.250 nan 0.000 0.426 82 Y N 0.251 120.281 120.300 -0.451 0.000 2.576 82 Y HA 0.404 4.955 4.550 0.002 0.000 0.346 82 Y C -0.192 175.556 175.900 -0.253 0.000 1.018 82 Y CA -0.787 57.074 58.100 -0.399 0.000 1.050 82 Y CB 2.785 40.878 38.460 -0.612 0.000 1.280 82 Y HN 0.375 nan 8.280 nan 0.000 0.474 83 T N 1.716 116.282 114.554 0.019 0.000 2.841 83 T HA 0.751 5.101 4.350 0.001 0.000 0.283 83 T C -1.059 173.644 174.700 0.005 0.000 1.000 83 T CA -0.744 61.371 62.100 0.025 0.000 0.977 83 T CB 1.184 70.025 68.868 -0.045 0.000 0.979 83 T HN 0.687 nan 8.240 nan 0.000 0.446 84 A N 3.505 126.284 122.820 -0.068 0.000 2.409 84 A HA 0.597 4.917 4.320 0.001 0.000 0.300 84 A C -0.292 177.322 177.584 0.049 0.000 1.273 84 A CA -0.861 51.085 52.037 -0.152 0.000 0.774 84 A CB 0.273 18.820 19.000 -0.754 0.000 1.144 84 A HN 0.653 nan 8.150 nan 0.000 0.472 85 N N 2.550 121.301 118.700 0.085 0.000 2.405 85 N HA 0.416 5.156 4.740 0.001 0.000 0.260 85 N C -0.556 175.033 175.510 0.133 0.000 1.152 85 N CA 0.225 53.316 53.050 0.068 0.000 0.948 85 N CB 0.171 38.655 38.487 -0.004 0.000 1.111 85 N HN 0.593 nan 8.380 nan 0.000 0.485 86 F N -0.010 120.057 119.950 0.195 0.000 2.399 86 F HA 0.583 5.110 4.527 0.000 0.000 0.328 86 F C 0.458 176.357 175.800 0.165 0.000 1.084 86 F CA -1.140 56.994 58.000 0.223 0.000 1.053 86 F CB 1.142 40.342 39.000 0.333 0.000 1.209 86 F HN 0.077 nan 8.300 nan 0.000 0.502 87 K N 3.086 123.707 120.400 0.369 0.000 2.413 87 K HA 0.254 4.575 4.320 0.001 0.000 0.257 87 K C -0.930 175.856 176.600 0.310 0.000 0.946 87 K CA -0.774 55.662 56.287 0.249 0.000 0.823 87 K CB 1.224 33.826 32.500 0.170 0.000 1.109 87 K HN 0.824 nan 8.250 nan 0.000 0.427 88 K N 3.873 124.444 120.400 0.285 0.000 2.322 88 K HA 0.206 4.526 4.320 0.001 0.000 0.283 88 K C -0.601 176.127 176.600 0.213 0.000 1.042 88 K CA -0.456 55.990 56.287 0.266 0.000 0.958 88 K CB 0.731 33.355 32.500 0.206 0.000 0.984 88 K HN 0.467 nan 8.250 nan 0.000 0.473 89 V N 0.345 120.404 119.914 0.242 0.000 3.078 89 V HA 0.393 4.514 4.120 0.001 0.000 0.311 89 V C -0.664 175.554 176.094 0.206 0.000 1.138 89 V CA -1.188 61.224 62.300 0.185 0.000 1.007 89 V CB 1.627 33.541 31.823 0.152 0.000 1.045 89 V HN 0.919 nan 8.190 nan 0.000 0.432 90 D N 1.592 122.068 120.400 0.126 0.000 2.414 90 D HA 0.148 4.788 4.640 0.001 0.000 0.251 90 D C 1.133 177.385 176.300 -0.080 0.000 1.252 90 D CA 0.045 54.104 54.000 0.099 0.000 0.999 90 D CB 0.617 41.460 40.800 0.071 0.000 1.093 90 D HN 0.852 nan 8.370 nan 0.000 0.515 91 K N -0.247 120.013 120.400 -0.233 0.000 2.280 91 K HA -0.156 4.164 4.320 0.001 0.000 0.202 91 K C 0.625 177.014 176.600 -0.351 0.000 1.047 91 K CA 1.212 57.110 56.287 -0.649 0.000 0.942 91 K CB -0.539 31.666 32.500 -0.492 0.000 0.739 91 K HN 0.403 nan 8.250 nan 0.000 0.457 92 N N 0.078 118.678 118.700 -0.165 0.000 2.336 92 N HA 0.079 4.820 4.740 0.001 0.000 0.189 92 N C 0.347 175.823 175.510 -0.057 0.000 1.113 92 N CA 0.207 53.199 53.050 -0.096 0.000 0.858 92 N CB 0.847 39.303 38.487 -0.052 0.000 0.970 92 N HN 0.494 nan 8.380 nan 0.000 0.471 93 G N 0.707 109.479 108.800 -0.047 0.000 2.175 93 G HA2 -0.241 3.719 3.960 0.001 0.000 0.244 93 G HA3 -0.241 3.719 3.960 0.001 0.000 0.244 93 G C -0.387 174.530 174.900 0.028 0.000 0.982 93 G CA -0.550 44.552 45.100 0.004 0.000 0.641 93 G HN 0.270 nan 8.290 nan 0.000 0.527 94 N N 0.702 119.417 118.700 0.025 0.000 2.497 94 N HA 0.329 5.070 4.740 0.001 0.000 0.268 94 N C 0.575 176.120 175.510 0.058 0.000 1.171 94 N CA 0.062 53.134 53.050 0.037 0.000 0.948 94 N CB 1.783 40.288 38.487 0.030 0.000 1.069 94 N HN 0.126 nan 8.380 nan 0.000 0.460 95 V N 3.341 123.290 119.914 0.058 0.000 2.521 95 V HA 0.007 4.128 4.120 0.001 0.000 0.286 95 V C 1.475 177.611 176.094 0.070 0.000 1.034 95 V CA 0.329 62.672 62.300 0.072 0.000 1.045 95 V CB 0.698 32.557 31.823 0.061 0.000 0.974 95 V HN 0.644 nan 8.190 nan 0.000 0.480 96 K N 3.212 123.664 120.400 0.088 0.000 2.262 96 K HA 0.288 4.609 4.320 0.001 0.000 0.200 96 K C -0.319 176.322 176.600 0.070 0.000 1.058 96 K CA 0.495 56.830 56.287 0.080 0.000 0.974 96 K CB 0.779 33.339 32.500 0.099 0.000 0.910 96 K HN 0.486 nan 8.250 nan 0.000 0.484 97 V N 1.694 121.659 119.914 0.084 0.000 2.524 97 V HA 0.374 4.495 4.120 0.001 0.000 0.297 97 V C -0.538 175.598 176.094 0.069 0.000 1.035 97 V CA -1.226 61.115 62.300 0.068 0.000 0.867 97 V CB 1.294 33.162 31.823 0.074 0.000 1.004 97 V HN 0.242 nan 8.190 nan 0.000 0.426 98 A N 4.239 127.084 122.820 0.041 0.000 2.386 98 A HA 0.582 4.902 4.320 0.001 0.000 0.246 98 A C 0.358 177.944 177.584 0.002 0.000 1.089 98 A CA -0.163 51.891 52.037 0.029 0.000 0.790 98 A CB 0.367 19.378 19.000 0.017 0.000 1.042 98 A HN 0.808 nan 8.150 nan 0.000 0.497 99 V N 1.302 121.213 119.914 -0.005 0.000 2.694 99 V HA 0.356 4.477 4.120 0.001 0.000 0.306 99 V C 0.984 177.038 176.094 -0.067 0.000 1.054 99 V CA 1.270 63.538 62.300 -0.053 0.000 1.161 99 V CB 0.355 32.163 31.823 -0.025 0.000 0.916 99 V HN 1.225 nan 8.190 nan 0.000 0.490 100 T N 2.285 116.772 114.554 -0.113 0.000 2.956 100 T HA 0.714 5.065 4.350 0.001 0.000 0.312 100 T C -0.411 174.242 174.700 -0.079 0.000 1.151 100 T CA -0.230 61.822 62.100 -0.080 0.000 1.024 100 T CB 1.594 70.420 68.868 -0.069 0.000 1.140 100 T HN 1.221 nan 8.240 nan 0.000 0.473 101 A N 1.173 123.966 122.820 -0.044 0.000 2.565 101 A HA 0.518 4.838 4.320 0.001 0.000 0.237 101 A C 1.731 179.326 177.584 0.018 0.000 1.053 101 A CA 0.778 52.802 52.037 -0.021 0.000 0.755 101 A CB -1.312 17.674 19.000 -0.023 0.000 0.980 101 A HN 2.608 nan 8.150 nan 0.000 0.506 102 G N 1.847 110.707 108.800 0.100 0.000 2.205 102 G HA2 -0.239 3.721 3.960 0.001 0.000 0.261 102 G HA3 -0.239 3.721 3.960 0.001 0.000 0.261 102 G C 0.095 175.069 174.900 0.123 0.000 0.980 102 G CA 0.419 45.615 45.100 0.160 0.000 0.632 102 G HN 0.871 nan 8.290 nan 0.000 0.533 103 N N 0.694 119.398 118.700 0.006 0.000 2.699 103 N HA 0.610 5.351 4.740 0.001 0.000 0.232 103 N C -0.564 174.786 175.510 -0.266 0.000 1.027 103 N CA -0.200 52.691 53.050 -0.265 0.000 0.920 103 N CB 0.435 38.513 38.487 -0.681 0.000 1.148 103 N HN 0.714 nan 8.380 nan 0.000 0.509 104 Y N -0.176 120.197 120.300 0.120 0.000 2.609 104 Y HA 0.643 5.193 4.550 0.000 0.000 0.336 104 Y C -1.497 174.775 175.900 0.619 0.000 1.129 104 Y CA -1.668 56.612 58.100 0.299 0.000 1.040 104 Y CB 0.629 39.129 38.460 0.067 0.000 1.310 104 Y HN 0.243 nan 8.280 nan 0.000 0.460 105 Y N -0.607 120.008 120.300 0.524 0.000 2.562 105 Y HA 0.859 5.409 4.550 0.001 0.000 0.343 105 Y C -0.363 175.820 175.900 0.472 0.000 1.025 105 Y CA -0.964 57.347 58.100 0.351 0.000 1.082 105 Y CB 1.515 40.111 38.460 0.228 0.000 1.264 105 Y HN 0.874 nan 8.280 nan 0.000 0.478 106 T N 0.548 115.401 114.554 0.498 0.000 2.943 106 T HA 0.776 5.127 4.350 0.001 0.000 0.284 106 T C -0.951 174.061 174.700 0.521 0.000 1.015 106 T CA -0.571 61.761 62.100 0.386 0.000 1.042 106 T CB 1.157 70.220 68.868 0.326 0.000 1.055 106 T HN 0.934 nan 8.240 nan 0.000 0.500 107 F N -1.345 118.788 119.950 0.305 0.000 2.631 107 F HA 0.773 5.301 4.527 0.001 0.000 0.308 107 F C -1.162 174.762 175.800 0.207 0.000 1.097 107 F CA -0.973 57.191 58.000 0.272 0.000 0.952 107 F CB 1.542 40.715 39.000 0.288 0.000 1.307 107 F HN 0.617 nan 8.300 nan 0.000 0.450 108 T N 2.387 117.118 114.554 0.295 0.000 2.879 108 T HA 0.482 4.833 4.350 0.001 0.000 0.290 108 T C -1.073 173.670 174.700 0.072 0.000 0.993 108 T CA -0.653 61.492 62.100 0.075 0.000 0.975 108 T CB 1.707 70.611 68.868 0.060 0.000 0.981 108 T HN 0.600 nan 8.240 nan 0.000 0.439 109 V N 5.407 125.211 119.914 -0.182 0.000 2.356 109 V HA 0.158 4.279 4.120 0.001 0.000 0.258 109 V C 1.211 177.162 176.094 -0.240 0.000 1.065 109 V CA -0.047 62.042 62.300 -0.351 0.000 0.935 109 V CB 0.117 31.369 31.823 -0.951 0.000 1.061 109 V HN 0.963 nan 8.190 nan 0.000 0.484 110 M N 3.886 123.471 119.600 -0.025 0.000 2.349 110 M HA 0.126 4.607 4.480 0.001 0.000 0.266 110 M C 0.294 176.679 176.300 0.141 0.000 1.076 110 M CA 1.398 56.740 55.300 0.069 0.000 1.126 110 M CB 0.212 32.910 32.600 0.163 0.000 1.392 110 M HN 0.687 nan 8.290 nan 0.000 0.440 111 Y N -0.580 119.715 120.300 -0.007 0.000 2.558 111 Y HA 0.622 5.172 4.550 0.001 0.000 0.333 111 Y C -2.109 173.823 175.900 0.054 0.000 1.125 111 Y CA -1.429 56.692 58.100 0.035 0.000 1.039 111 Y CB 1.136 39.611 38.460 0.026 0.000 1.331 111 Y HN -0.098 nan 8.280 nan 0.000 0.456 112 A N 4.306 126.558 122.820 -0.947 0.000 2.594 112 A HA 0.670 4.991 4.320 0.001 0.000 0.296 112 A C -1.834 175.418 177.584 -0.553 0.000 1.061 112 A CA -0.029 51.571 52.037 -0.729 0.000 0.689 112 A CB 1.500 20.487 19.000 -0.021 0.000 1.280 112 A HN 0.995 nan 8.150 nan 0.000 0.406 113 D N -0.569 119.673 120.400 -0.263 0.000 2.958 113 D HA 0.269 4.910 4.640 0.001 0.000 0.306 113 D C -0.555 175.832 176.300 0.144 0.000 1.226 113 D CA -0.217 53.794 54.000 0.019 0.000 1.032 113 D CB -0.050 40.811 40.800 0.102 0.000 1.400 113 D HN 0.226 nan 8.370 nan 0.000 0.587 114 D N -0.983 119.481 120.400 0.107 0.000 2.363 114 D HA 0.002 4.643 4.640 0.001 0.000 0.220 114 D C 0.972 177.298 176.300 0.043 0.000 0.994 114 D CA 1.062 55.099 54.000 0.063 0.000 0.890 114 D CB 0.369 41.183 40.800 0.024 0.000 0.906 114 D HN 0.402 nan 8.370 nan 0.000 0.530 115 S N -1.237 114.544 115.700 0.134 0.000 2.628 115 S HA 0.116 4.587 4.470 0.001 0.000 0.246 115 S C 0.648 175.463 174.600 0.358 0.000 1.062 115 S CA -0.391 57.892 58.200 0.137 0.000 1.028 115 S CB 0.785 64.047 63.200 0.103 0.000 0.985 115 S HN 0.099 nan 8.310 nan 0.000 0.551 116 S N 0.286 116.259 115.700 0.455 0.000 2.579 116 S HA 0.923 5.393 4.470 0.001 0.000 0.272 116 S C -0.902 173.779 174.600 0.134 0.000 1.141 116 S CA -0.376 58.063 58.200 0.400 0.000 0.843 116 S CB 1.540 64.938 63.200 0.330 0.000 1.122 116 S HN 1.335 nan 8.310 nan 0.000 0.468 117 A N 0.387 123.208 122.820 0.002 0.000 2.612 117 A HA 0.801 5.122 4.320 0.001 0.000 0.293 117 A C -2.053 175.579 177.584 0.080 0.000 1.075 117 A CA -0.695 51.236 52.037 -0.178 0.000 0.680 117 A CB 1.500 20.163 19.000 -0.562 0.000 1.279 117 A HN 1.558 nan 8.150 nan 0.000 0.411 118 L N 1.829 123.159 121.223 0.179 0.000 2.376 118 L HA 0.852 5.193 4.340 0.001 0.000 0.275 118 L C -0.968 175.996 176.870 0.157 0.000 0.987 118 L CA -0.488 54.479 54.840 0.211 0.000 0.828 118 L CB 1.259 43.479 42.059 0.268 0.000 1.249 118 L HN 0.816 nan 8.230 nan 0.000 0.409 119 I N 1.386 122.062 120.570 0.176 0.000 2.740 119 I HA 0.589 4.760 4.170 0.001 0.000 0.303 119 I C -0.819 175.469 176.117 0.285 0.000 1.044 119 I CA -0.329 61.076 61.300 0.174 0.000 1.064 119 I CB 1.761 39.805 38.000 0.073 0.000 1.249 119 I HN 0.679 nan 8.210 nan 0.000 0.433 120 H N 2.876 122.033 119.070 0.145 0.000 2.499 120 H HA 0.730 5.287 4.556 0.001 0.000 0.340 120 H C -1.308 174.036 175.328 0.027 0.000 1.148 120 H CA -0.082 55.935 56.048 -0.052 0.000 1.215 120 H CB 1.864 31.559 29.762 -0.111 0.000 1.529 120 H HN 0.946 nan 8.280 nan 0.000 0.510 121 T N 1.094 115.204 114.554 -0.739 0.000 2.906 121 T HA 0.426 4.777 4.350 0.001 0.000 0.295 121 T C -0.925 173.411 174.700 -0.608 0.000 1.061 121 T CA -0.870 61.007 62.100 -0.371 0.000 1.000 121 T CB 0.941 69.714 68.868 -0.158 0.000 1.103 121 T HN 0.612 nan 8.240 nan 0.000 0.486 122 c N 3.983 122.507 118.600 -0.126 0.000 2.442 122 c HA 0.723 5.294 4.570 0.001 0.000 0.335 122 c C -0.712 173.339 174.090 -0.064 0.000 1.134 122 c CA -0.778 55.485 56.329 -0.109 0.000 1.344 122 c CB -0.615 41.933 42.510 0.063 0.000 1.956 122 c HN 1.030 nan 8.230 nan 0.000 0.438 123 L N 7.081 128.194 121.223 -0.183 0.000 2.312 123 L HA 0.609 4.950 4.340 0.001 0.000 0.281 123 L C -0.362 176.294 176.870 -0.356 0.000 1.070 123 L CA 0.562 55.323 54.840 -0.132 0.000 0.805 123 L CB 0.549 42.519 42.059 -0.148 0.000 1.174 123 L HN 0.671 nan 8.230 nan 0.000 0.434 124 H N 5.274 124.242 119.070 -0.171 0.000 2.589 124 H HA 0.379 4.935 4.556 0.000 0.000 0.335 124 H C -0.984 174.323 175.328 -0.035 0.000 1.019 124 H CA -0.716 55.195 56.048 -0.228 0.000 1.213 124 H CB 1.739 31.128 29.762 -0.621 0.000 1.472 124 H HN 0.501 nan 8.280 nan 0.000 0.508 125 K N 2.781 123.241 120.400 0.100 0.000 2.716 125 K HA 0.348 4.669 4.320 0.001 0.000 0.249 125 K C 0.507 177.148 176.600 0.068 0.000 1.004 125 K CA 0.076 56.448 56.287 0.142 0.000 0.968 125 K CB 1.035 33.629 32.500 0.157 0.000 1.214 125 K HN 0.899 nan 8.250 nan 0.000 0.476 126 G N 3.935 112.771 108.800 0.059 0.000 2.611 126 G HA2 -0.424 3.536 3.960 0.001 0.000 0.301 126 G HA3 -0.424 3.536 3.960 0.001 0.000 0.301 126 G C 0.144 175.064 174.900 0.034 0.000 1.233 126 G CA 0.743 45.864 45.100 0.035 0.000 0.993 126 G HN 0.834 nan 8.290 nan 0.000 0.553 127 N N 0.874 119.585 118.700 0.019 0.000 2.251 127 N HA 0.206 4.947 4.740 0.001 0.000 0.217 127 N C 0.456 175.968 175.510 0.004 0.000 1.124 127 N CA 0.440 53.500 53.050 0.016 0.000 0.843 127 N CB 0.304 38.797 38.487 0.010 0.000 1.024 127 N HN 0.775 nan 8.380 nan 0.000 0.501 128 K N 0.205 120.603 120.400 -0.003 0.000 2.319 128 K HA 0.058 4.379 4.320 0.001 0.000 0.265 128 K C -0.819 175.764 176.600 -0.028 0.000 1.000 128 K CA -0.094 56.179 56.287 -0.023 0.000 0.943 128 K CB 0.420 32.896 32.500 -0.039 0.000 0.950 128 K HN 0.104 nan 8.250 nan 0.000 0.485 129 D N 2.711 123.087 120.400 -0.040 0.000 2.461 129 D HA 0.285 4.925 4.640 0.001 0.000 0.240 129 D C -1.249 175.007 176.300 -0.074 0.000 1.094 129 D CA -0.345 53.627 54.000 -0.047 0.000 0.868 129 D CB 0.340 41.122 40.800 -0.030 0.000 1.062 129 D HN 0.250 nan 8.370 nan 0.000 0.530 130 L N 2.354 123.511 121.223 -0.111 0.000 2.319 130 L HA 0.865 5.205 4.340 0.001 0.000 0.267 130 L C 1.019 177.803 176.870 -0.143 0.000 1.011 130 L CA -0.979 53.779 54.840 -0.137 0.000 0.818 130 L CB 2.208 44.161 42.059 -0.176 0.000 1.316 130 L HN 0.415 nan 8.230 nan 0.000 0.432 131 G N -0.456 108.266 108.800 -0.130 0.000 3.016 131 G HA2 0.449 4.409 3.960 0.001 0.000 0.270 131 G HA3 0.449 4.409 3.960 0.001 0.000 0.270 131 G C -1.443 173.371 174.900 -0.143 0.000 1.352 131 G CA -0.611 44.424 45.100 -0.108 0.000 1.060 131 G HN 0.583 nan 8.290 nan 0.000 0.538 132 D N -0.576 119.759 120.400 -0.108 0.000 2.443 132 D HA 0.358 4.999 4.640 0.001 0.000 0.239 132 D C -0.151 175.985 176.300 -0.274 0.000 1.136 132 D CA 0.501 54.379 54.000 -0.203 0.000 0.879 132 D CB 1.604 42.377 40.800 -0.046 0.000 1.195 132 D HN 0.254 nan 8.370 nan 0.000 0.443 133 L N 2.605 123.558 121.223 -0.451 0.000 2.385 133 L HA 0.446 4.787 4.340 0.001 0.000 0.273 133 L C -1.593 175.045 176.870 -0.387 0.000 0.990 133 L CA -0.750 53.913 54.840 -0.296 0.000 0.821 133 L CB 0.835 42.764 42.059 -0.218 0.000 1.279 133 L HN 0.388 nan 8.230 nan 0.000 0.412 134 Y N 3.277 123.540 120.300 -0.062 0.000 2.420 134 Y HA 0.791 5.341 4.550 0.000 0.000 0.334 134 Y C 0.249 176.246 175.900 0.163 0.000 1.094 134 Y CA -0.545 57.600 58.100 0.076 0.000 1.126 134 Y CB 2.120 40.674 38.460 0.157 0.000 1.217 134 Y HN 0.612 nan 8.280 nan 0.000 0.462 135 A N 1.696 124.757 122.820 0.402 0.000 2.398 135 A HA 0.701 5.022 4.320 0.001 0.000 0.301 135 A C -1.647 176.151 177.584 0.358 0.000 1.041 135 A CA -0.707 51.553 52.037 0.371 0.000 0.711 135 A CB 0.942 20.048 19.000 0.177 0.000 1.240 135 A HN 0.496 nan 8.150 nan 0.000 0.420 136 V N 3.562 123.709 119.914 0.388 0.000 2.432 136 V HA 0.388 4.508 4.120 0.001 0.000 0.275 136 V C -0.031 176.184 176.094 0.202 0.000 1.043 136 V CA -0.003 62.444 62.300 0.245 0.000 0.925 136 V CB 0.839 32.793 31.823 0.218 0.000 0.985 136 V HN 0.720 nan 8.190 nan 0.000 0.466 137 L N 4.824 126.124 121.223 0.128 0.000 2.330 137 L HA 0.688 5.029 4.340 0.001 0.000 0.271 137 L C -0.075 176.965 176.870 0.284 0.000 1.013 137 L CA -0.538 54.391 54.840 0.149 0.000 0.816 137 L CB 1.801 43.797 42.059 -0.105 0.000 1.287 137 L HN 0.583 nan 8.230 nan 0.000 0.435 138 N N 0.282 119.233 118.700 0.418 0.000 2.329 138 N HA 0.306 5.047 4.740 0.001 0.000 0.282 138 N C 0.072 175.827 175.510 0.410 0.000 1.198 138 N CA -0.625 52.681 53.050 0.426 0.000 0.790 138 N CB 2.557 41.196 38.487 0.253 0.000 1.579 138 N HN 0.504 nan 8.380 nan 0.000 0.475 139 R N 0.418 121.022 120.500 0.172 0.000 2.189 139 R HA 0.021 4.361 4.340 0.001 0.000 0.218 139 R C 0.230 176.614 176.300 0.141 0.000 1.074 139 R CA 0.641 56.701 56.100 -0.067 0.000 0.991 139 R CB -0.771 29.372 30.300 -0.262 0.000 0.883 139 R HN 0.476 nan 8.270 nan 0.000 0.457 140 N N 1.511 120.289 118.700 0.131 0.000 2.417 140 N HA 0.016 4.757 4.740 0.001 0.000 0.274 140 N C 0.726 176.207 175.510 -0.048 0.000 0.987 140 N CA -0.114 52.955 53.050 0.031 0.000 0.912 140 N CB 1.527 40.019 38.487 0.008 0.000 1.177 140 N HN 0.056 nan 8.380 nan 0.000 0.490 141 K N 2.034 122.189 120.400 -0.409 0.000 2.280 141 K HA -0.054 4.267 4.320 0.001 0.000 0.202 141 K C -0.232 176.273 176.600 -0.158 0.000 1.047 141 K CA 1.214 57.160 56.287 -0.568 0.000 0.942 141 K CB 0.274 32.129 32.500 -1.077 0.000 0.739 141 K HN 0.346 nan 8.250 nan 0.000 0.457 142 D N 1.043 121.385 120.400 -0.096 0.000 2.349 142 D HA 0.115 4.756 4.640 0.001 0.000 0.214 142 D C -0.076 176.234 176.300 0.016 0.000 1.063 142 D CA 0.137 54.124 54.000 -0.020 0.000 0.847 142 D CB 0.585 41.369 40.800 -0.027 0.000 0.933 142 D HN 0.356 nan 8.370 nan 0.000 0.513 143 A N 1.113 123.950 122.820 0.029 0.000 2.454 143 A HA 0.501 4.821 4.320 0.001 0.000 0.260 143 A C 0.613 178.236 177.584 0.065 0.000 1.106 143 A CA -0.305 51.760 52.037 0.047 0.000 0.780 143 A CB 0.358 19.394 19.000 0.060 0.000 1.044 143 A HN 0.153 nan 8.150 nan 0.000 0.498 144 A N 2.399 125.251 122.820 0.053 0.000 2.445 144 A HA 0.542 4.862 4.320 0.001 0.000 0.242 144 A C 0.926 178.530 177.584 0.033 0.000 1.075 144 A CA 0.209 52.283 52.037 0.061 0.000 0.777 144 A CB -0.126 18.902 19.000 0.047 0.000 1.013 144 A HN 2.175 nan 8.150 nan 0.000 0.493 145 A N 2.125 124.954 122.820 0.014 0.000 2.524 145 A HA 0.501 4.822 4.320 0.001 0.000 0.250 145 A C 0.961 178.447 177.584 -0.163 0.000 1.078 145 A CA 0.388 52.352 52.037 -0.123 0.000 0.761 145 A CB -0.496 18.271 19.000 -0.390 0.000 1.012 145 A HN 1.600 nan 8.150 nan 0.000 0.500 146 G N 0.878 109.605 108.800 -0.121 0.000 2.557 146 G HA2 0.368 4.329 3.960 0.001 0.000 0.292 146 G HA3 0.368 4.329 3.960 0.001 0.000 0.292 146 G C 0.251 175.048 174.900 -0.171 0.000 1.237 146 G CA -0.205 44.832 45.100 -0.105 0.000 0.978 146 G HN 0.629 nan 8.290 nan 0.000 0.498 147 D N -0.472 119.850 120.400 -0.129 0.000 2.144 147 D HA -0.078 4.563 4.640 0.001 0.000 0.199 147 D C 2.353 178.538 176.300 -0.191 0.000 0.984 147 D CA 0.939 54.849 54.000 -0.150 0.000 0.834 147 D CB 0.154 40.896 40.800 -0.096 0.000 0.955 147 D HN 0.417 nan 8.370 nan 0.000 0.465 148 K N 0.301 120.602 120.400 -0.164 0.000 2.002 148 K HA -0.086 4.234 4.320 0.001 0.000 0.209 148 K C 2.125 178.388 176.600 -0.561 0.000 1.048 148 K CA 0.663 56.798 56.287 -0.252 0.000 0.930 148 K CB -0.363 32.101 32.500 -0.060 0.000 0.714 148 K HN -0.016 nan 8.250 nan 0.000 0.438 149 V N 1.815 121.457 119.914 -0.454 0.000 2.453 149 V HA -0.194 3.926 4.120 0.001 0.000 0.247 149 V C 1.828 177.632 176.094 -0.482 0.000 1.048 149 V CA 1.635 63.617 62.300 -0.530 0.000 1.049 149 V CB -0.180 31.583 31.823 -0.100 0.000 0.672 149 V HN 0.259 nan 8.190 nan 0.000 0.457 150 K N -0.297 119.815 120.400 -0.480 0.000 2.097 150 K HA -0.112 4.208 4.320 0.001 0.000 0.205 150 K C 2.326 178.724 176.600 -0.337 0.000 1.050 150 K CA 1.628 57.602 56.287 -0.523 0.000 0.938 150 K CB -0.264 31.920 32.500 -0.526 0.000 0.718 150 K HN 0.428 nan 8.250 nan 0.000 0.442 151 S N 0.921 116.445 115.700 -0.294 0.000 2.382 151 S HA -0.141 4.329 4.470 0.001 0.000 0.228 151 S C 2.094 176.563 174.600 -0.219 0.000 1.027 151 S CA 1.205 59.274 58.200 -0.218 0.000 0.991 151 S CB -0.173 62.914 63.200 -0.188 0.000 0.823 151 S HN 0.429 nan 8.310 nan 0.000 0.469 152 A N 1.122 123.747 122.820 -0.325 0.000 1.933 152 A HA -0.047 4.274 4.320 0.001 0.000 0.218 152 A C 2.309 179.806 177.584 -0.145 0.000 1.175 152 A CA 1.402 53.289 52.037 -0.250 0.000 0.628 152 A CB -0.863 17.901 19.000 -0.393 0.000 0.814 152 A HN 0.342 nan 8.150 nan 0.000 0.444 153 V N -0.246 119.557 119.914 -0.184 0.000 2.287 153 V HA -0.255 3.866 4.120 0.001 0.000 0.248 153 V C 2.797 178.849 176.094 -0.070 0.000 1.053 153 V CA 2.373 64.599 62.300 -0.123 0.000 1.027 153 V CB -0.960 30.736 31.823 -0.213 0.000 0.646 153 V HN 0.566 nan 8.190 nan 0.000 0.447 154 S N 0.146 115.794 115.700 -0.085 0.000 2.365 154 S HA -0.251 4.220 4.470 0.001 0.000 0.225 154 S C 2.148 176.723 174.600 -0.041 0.000 1.039 154 S CA 1.662 59.831 58.200 -0.052 0.000 1.033 154 S CB -0.563 62.597 63.200 -0.066 0.000 0.887 154 S HN 0.679 nan 8.310 nan 0.000 0.447 155 A N 0.753 123.541 122.820 -0.052 0.000 2.067 155 A HA 0.255 4.576 4.320 0.001 0.000 0.219 155 A C 2.029 179.604 177.584 -0.014 0.000 1.158 155 A CA 1.370 53.388 52.037 -0.032 0.000 0.661 155 A CB -0.584 18.395 19.000 -0.036 0.000 0.801 155 A HN 0.506 nan 8.150 nan 0.000 0.452 156 A N -1.548 121.262 122.820 -0.018 0.000 2.238 156 A HA 0.352 4.673 4.320 0.001 0.000 0.208 156 A C 1.055 178.628 177.584 -0.019 0.000 1.177 156 A CA 1.078 53.110 52.037 -0.008 0.000 0.804 156 A CB -0.832 18.156 19.000 -0.020 0.000 0.823 156 A HN 0.824 nan 8.150 nan 0.000 0.482 157 T N -0.671 113.873 114.554 -0.016 0.000 4.131 157 T HA -0.151 4.200 4.350 0.001 0.000 0.347 157 T C -0.098 174.594 174.700 -0.013 0.000 0.755 157 T CA 1.184 63.279 62.100 -0.008 0.000 1.936 157 T CB -2.225 66.644 68.868 0.001 0.000 1.861 157 T HN 0.434 nan 8.240 nan 0.000 0.863 158 L N -0.006 121.208 121.223 -0.014 0.000 2.303 158 L HA 0.664 5.005 4.340 0.001 0.000 0.266 158 L C 0.257 177.172 176.870 0.075 0.000 1.011 158 L CA -1.146 53.705 54.840 0.017 0.000 0.818 158 L CB 1.381 43.447 42.059 0.011 0.000 1.326 158 L HN -0.023 nan 8.230 nan 0.000 0.435 159 E N 0.837 121.111 120.200 0.123 0.000 2.113 159 E HA 0.115 4.465 4.350 0.001 0.000 0.273 159 E C 0.144 176.881 176.600 0.228 0.000 0.924 159 E CA -0.355 56.123 56.400 0.129 0.000 0.764 159 E CB 1.531 31.276 29.700 0.074 0.000 1.104 159 E HN 0.423 nan 8.360 nan 0.000 0.406 160 F N 3.348 123.297 119.950 -0.002 0.000 2.202 160 F HA -0.235 4.293 4.527 0.000 0.000 0.301 160 F C 2.128 177.958 175.800 0.050 0.000 1.082 160 F CA 1.782 59.718 58.000 -0.107 0.000 1.313 160 F CB 0.005 38.851 39.000 -0.256 0.000 1.024 160 F HN 0.403 nan 8.300 nan 0.000 0.495 161 S N -0.391 115.293 115.700 -0.027 0.000 2.440 161 S HA -0.189 4.282 4.470 0.001 0.000 0.238 161 S C 1.791 176.326 174.600 -0.110 0.000 1.010 161 S CA 0.947 59.086 58.200 -0.102 0.000 0.972 161 S CB -0.531 62.659 63.200 -0.018 0.000 0.774 161 S HN 0.383 nan 8.310 nan 0.000 0.501 162 K N 0.281 120.668 120.400 -0.021 0.000 2.365 162 K HA 0.233 4.554 4.320 0.001 0.000 0.197 162 K C -0.195 176.351 176.600 -0.090 0.000 1.042 162 K CA -0.065 56.197 56.287 -0.042 0.000 0.987 162 K CB -0.328 32.158 32.500 -0.022 0.000 0.779 162 K HN 0.417 nan 8.250 nan 0.000 0.484 163 F N 1.804 121.538 119.950 -0.361 0.000 2.518 163 F HA 0.054 4.582 4.527 0.001 0.000 0.359 163 F C 1.096 176.628 175.800 -0.448 0.000 1.118 163 F CA -0.584 57.182 58.000 -0.391 0.000 1.287 163 F CB 0.277 39.002 39.000 -0.458 0.000 1.132 163 F HN -0.186 nan 8.300 nan 0.000 0.587 164 I N 2.275 122.616 120.570 -0.381 0.000 2.365 164 I HA 0.108 4.278 4.170 0.001 0.000 0.291 164 I C 0.420 176.321 176.117 -0.359 0.000 1.004 164 I CA -0.304 60.721 61.300 -0.457 0.000 1.311 164 I CB 0.974 38.539 38.000 -0.725 0.000 1.401 164 I HN 0.438 nan 8.210 nan 0.000 0.491 165 S N 3.488 119.095 115.700 -0.156 0.000 2.584 165 S HA 0.232 4.702 4.470 0.001 0.000 0.273 165 S C 1.184 175.831 174.600 0.077 0.000 1.311 165 S CA -0.214 57.985 58.200 -0.002 0.000 1.034 165 S CB 0.652 63.863 63.200 0.018 0.000 0.939 165 S HN 0.782 nan 8.310 nan 0.000 0.513 166 T N 1.197 115.860 114.554 0.182 0.000 3.086 166 T HA 0.129 4.479 4.350 0.001 0.000 0.250 166 T C 1.361 176.153 174.700 0.153 0.000 1.074 166 T CA 0.157 62.389 62.100 0.221 0.000 0.988 166 T CB -0.186 68.859 68.868 0.295 0.000 0.988 166 T HN 0.785 nan 8.240 nan 0.000 0.530 167 K N 1.282 121.753 120.400 0.118 0.000 2.288 167 K HA 0.013 4.334 4.320 0.001 0.000 0.201 167 K C 1.086 177.725 176.600 0.064 0.000 1.048 167 K CA 0.855 57.197 56.287 0.091 0.000 0.956 167 K CB 0.034 32.580 32.500 0.076 0.000 0.746 167 K HN 0.228 nan 8.250 nan 0.000 0.461 168 E N 1.288 121.522 120.200 0.057 0.000 2.370 168 E HA 0.065 4.415 4.350 0.001 0.000 0.194 168 E C -0.304 176.318 176.600 0.036 0.000 1.057 168 E CA 0.050 56.473 56.400 0.038 0.000 1.011 168 E CB 0.237 29.954 29.700 0.029 0.000 1.132 168 E HN 0.514 nan 8.360 nan 0.000 0.450 169 N N 1.317 120.044 118.700 0.045 0.000 2.203 169 N HA 0.017 4.757 4.740 0.001 0.000 0.207 169 N C -0.234 175.289 175.510 0.022 0.000 1.130 169 N CA -0.232 52.839 53.050 0.035 0.000 0.861 169 N CB 0.330 38.844 38.487 0.046 0.000 1.005 169 N HN -0.047 nan 8.380 nan 0.000 0.507 170 N N -0.008 118.699 118.700 0.011 0.000 2.693 170 N HA -0.169 4.571 4.740 0.001 0.000 0.249 170 N C -0.914 174.563 175.510 -0.056 0.000 1.119 170 N CA 0.579 53.622 53.050 -0.011 0.000 0.717 170 N CB -2.128 36.356 38.487 -0.004 0.000 1.071 170 N HN 0.317 nan 8.380 nan 0.000 0.555 171 c N 0.992 119.540 118.600 -0.085 0.000 2.637 171 c HA 0.595 5.166 4.570 0.001 0.000 0.418 171 c C 1.301 175.120 174.090 -0.452 0.000 1.319 171 c CA -0.546 55.622 56.329 -0.268 0.000 1.949 171 c CB -0.021 42.301 42.510 -0.314 0.000 2.639 171 c HN 0.489 nan 8.230 nan 0.000 0.594 172 A N 3.527 126.038 122.820 -0.516 0.000 2.343 172 A HA 0.791 5.112 4.320 0.001 0.000 0.316 172 A C -1.253 176.038 177.584 -0.488 0.000 1.104 172 A CA -0.387 51.419 52.037 -0.384 0.000 0.768 172 A CB 0.562 19.436 19.000 -0.208 0.000 1.213 172 A HN 0.811 nan 8.150 nan 0.000 0.456 173 Y N 0.383 120.620 120.300 -0.106 0.000 2.487 173 Y HA 0.453 5.003 4.550 0.001 0.000 0.337 173 Y C 0.167 175.960 175.900 -0.178 0.000 1.076 173 Y CA -0.727 57.267 58.100 -0.178 0.000 1.115 173 Y CB 1.683 40.174 38.460 0.051 0.000 1.235 173 Y HN 0.634 nan 8.280 nan 0.000 0.468 174 D N 1.525 121.850 120.400 -0.125 0.000 2.518 174 D HA 0.132 4.772 4.640 0.001 0.000 0.230 174 D C 0.418 176.704 176.300 -0.024 0.000 1.138 174 D CA 0.213 54.175 54.000 -0.064 0.000 0.964 174 D CB -0.257 40.502 40.800 -0.067 0.000 1.011 174 D HN 0.653 nan 8.370 nan 0.000 0.517 175 N N 1.689 120.398 118.700 0.016 0.000 2.149 175 N HA -0.159 4.582 4.740 0.001 0.000 0.188 175 N C 0.703 176.196 175.510 -0.028 0.000 1.019 175 N CA 0.901 53.947 53.050 -0.006 0.000 0.857 175 N CB 0.352 38.844 38.487 0.008 0.000 0.997 175 N HN 0.484 nan 8.380 nan 0.000 0.426 176 D N 0.278 120.662 120.400 -0.027 0.000 2.084 176 D HA -0.140 4.501 4.640 0.001 0.000 0.194 176 D C 1.997 178.269 176.300 -0.047 0.000 0.990 176 D CA 0.897 54.876 54.000 -0.036 0.000 0.826 176 D CB -0.512 40.268 40.800 -0.034 0.000 0.971 176 D HN 0.126 nan 8.370 nan 0.000 0.453 177 S N 0.510 116.172 115.700 -0.063 0.000 2.359 177 S HA -0.193 4.278 4.470 0.001 0.000 0.222 177 S C 2.053 176.607 174.600 -0.077 0.000 1.038 177 S CA 0.884 59.012 58.200 -0.120 0.000 1.051 177 S CB -0.459 62.611 63.200 -0.216 0.000 0.944 177 S HN 0.100 nan 8.310 nan 0.000 0.433 178 L N 1.743 122.969 121.223 0.004 0.000 2.013 178 L HA -0.092 4.249 4.340 0.001 0.000 0.212 178 L C 2.463 179.342 176.870 0.016 0.000 1.073 178 L CA 2.034 56.909 54.840 0.058 0.000 0.753 178 L CB -0.803 41.295 42.059 0.064 0.000 0.890 178 L HN 0.325 nan 8.230 nan 0.000 0.432 179 K N -1.027 119.361 120.400 -0.020 0.000 2.057 179 K HA -0.149 4.172 4.320 0.001 0.000 0.207 179 K C 2.140 178.734 176.600 -0.011 0.000 1.049 179 K CA 1.683 57.955 56.287 -0.024 0.000 0.931 179 K CB -0.279 32.197 32.500 -0.041 0.000 0.714 179 K HN 0.572 nan 8.250 nan 0.000 0.440 180 S N 1.066 116.754 115.700 -0.021 0.000 2.428 180 S HA -0.041 4.429 4.470 0.001 0.000 0.230 180 S C 1.959 176.555 174.600 -0.008 0.000 1.014 180 S CA 0.580 58.769 58.200 -0.019 0.000 0.957 180 S CB -0.415 62.765 63.200 -0.033 0.000 0.784 180 S HN 0.186 nan 8.310 nan 0.000 0.499 181 L N 0.780 122.000 121.223 -0.004 0.000 2.265 181 L HA 0.020 4.361 4.340 0.001 0.000 0.215 181 L C 2.319 179.221 176.870 0.054 0.000 1.117 181 L CA 0.749 55.603 54.840 0.023 0.000 0.782 181 L CB -0.599 41.489 42.059 0.048 0.000 0.914 181 L HN 0.349 nan 8.230 nan 0.000 0.441 182 L N -0.320 120.934 121.223 0.053 0.000 2.187 182 L HA -0.201 4.140 4.340 0.001 0.000 0.213 182 L C 2.590 179.492 176.870 0.053 0.000 1.100 182 L CA 1.805 56.685 54.840 0.065 0.000 0.765 182 L CB -0.800 41.294 42.059 0.058 0.000 0.904 182 L HN 0.462 nan 8.230 nan 0.000 0.437 183 T N -3.999 110.577 114.554 0.036 0.000 3.113 183 T HA 0.047 4.398 4.350 0.001 0.000 0.256 183 T C 0.951 175.670 174.700 0.033 0.000 1.131 183 T CA -0.006 62.112 62.100 0.030 0.000 1.074 183 T CB 0.152 69.031 68.868 0.018 0.000 0.944 183 T HN -0.022 nan 8.240 nan 0.000 0.516 184 K N 0.000 120.425 120.400 0.042 0.000 2.780 184 K HA 0.000 4.321 4.320 0.001 0.000 0.191 184 K CA 0.000 56.313 56.287 0.043 0.000 0.838 184 K CB 0.000 32.523 32.500 0.038 0.000 1.064 184 K HN 0.000 nan 8.250 nan 0.000 0.543