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 3o1o_1_A DATA FIRST_RESID 14 DATA SEQUENCE PLAAGAVILR RFAFNAAEQL IRDINDVASQ SPFRQMVTPG GYTMSVAMTN DATA SEQUENCE CGHLGWTTHR QGYLYSPIDP QTNKPWPAMP QSFHNLCQRA ATAAGYPDFQ DATA SEQUENCE PDACLINRYA PGAKLCLHQD KDEPDLRAPI VSVSLGLPAI FQFGGLKRND DATA SEQUENCE PLKRLLLEHG DVVVWGGESR LFYHGIQPLK AGFHPLTIDC RYNLTFRQAG DATA SEQUENCE K 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 14 P HA 0.000 nan 4.420 nan 0.000 0.216 14 P C 0.000 177.314 177.300 0.024 0.000 1.155 14 P CA 0.000 63.107 63.100 0.012 0.000 0.800 14 P CB 0.000 31.707 31.700 0.012 0.000 0.726 15 L N 0.172 121.397 121.223 0.003 0.000 2.012 15 L HA 0.350 4.715 4.340 0.041 0.000 0.210 15 L C 0.654 177.580 176.870 0.094 0.000 1.073 15 L CA 2.895 57.733 54.840 -0.004 0.000 0.748 15 L CB -0.764 41.214 42.059 -0.135 0.000 0.891 15 L HN 0.843 nan 8.230 nan 0.000 0.431 16 A N -2.606 120.283 122.820 0.114 0.000 2.511 16 A HA 0.710 5.054 4.320 0.041 0.000 0.293 16 A C -0.864 176.799 177.584 0.131 0.000 1.098 16 A CA -0.407 51.758 52.037 0.215 0.000 0.643 16 A CB -0.266 19.010 19.000 0.460 0.000 1.302 16 A HN 0.431 nan 8.150 nan 0.000 0.446 17 A N -0.307 122.593 122.820 0.132 0.000 2.545 17 A HA 0.497 4.842 4.320 0.041 0.000 0.253 17 A C 1.650 179.256 177.584 0.037 0.000 1.074 17 A CA 1.274 53.351 52.037 0.068 0.000 0.760 17 A CB -1.172 17.870 19.000 0.071 0.000 1.005 17 A HN 2.847 nan 8.150 nan 0.000 0.506 18 G N 0.900 109.725 108.800 0.041 0.000 2.162 18 G HA2 0.158 4.143 3.960 0.041 0.000 0.260 18 G HA3 0.158 4.143 3.960 0.041 0.000 0.260 18 G C 0.389 175.385 174.900 0.160 0.000 0.976 18 G CA 0.607 45.763 45.100 0.093 0.000 0.655 18 G HN 2.285 nan 8.290 nan 0.000 0.533 19 A N -1.200 121.678 122.820 0.096 0.000 2.365 19 A HA 0.969 5.313 4.320 0.041 0.000 0.318 19 A C -0.511 177.075 177.584 0.003 0.000 1.091 19 A CA -0.043 52.035 52.037 0.069 0.000 0.763 19 A CB 2.693 21.703 19.000 0.016 0.000 1.248 19 A HN 1.686 nan 8.150 nan 0.000 0.442 20 V N 3.014 122.914 119.914 -0.023 0.000 3.012 20 V HA 0.617 4.761 4.120 0.041 0.000 0.307 20 V C -1.362 174.686 176.094 -0.077 0.000 1.166 20 V CA -0.621 61.651 62.300 -0.046 0.000 0.974 20 V CB 1.975 33.777 31.823 -0.034 0.000 1.040 20 V HN 0.995 nan 8.190 nan 0.000 0.428 21 I N 6.105 126.631 120.570 -0.072 0.000 2.359 21 I HA 0.534 4.729 4.170 0.041 0.000 0.294 21 I C -1.134 174.955 176.117 -0.048 0.000 0.987 21 I CA -0.677 60.579 61.300 -0.074 0.000 1.225 21 I CB 1.226 39.186 38.000 -0.066 0.000 1.366 21 I HN 0.624 nan 8.210 nan 0.000 0.466 22 L N 8.203 129.394 121.223 -0.054 0.000 2.321 22 L HA 0.485 4.849 4.340 0.041 0.000 0.272 22 L C 0.128 177.042 176.870 0.073 0.000 1.050 22 L CA -0.522 54.322 54.840 0.007 0.000 0.893 22 L CB 0.409 42.414 42.059 -0.089 0.000 1.272 22 L HN 0.562 nan 8.230 nan 0.000 0.435 23 R N 3.908 124.444 120.500 0.061 0.000 2.442 23 R HA 0.213 4.578 4.340 0.041 0.000 0.291 23 R C 0.260 176.609 176.300 0.081 0.000 1.069 23 R CA -0.546 55.586 56.100 0.053 0.000 1.022 23 R CB 0.434 30.749 30.300 0.026 0.000 0.976 23 R HN 0.441 nan 8.270 nan 0.000 0.443 24 R N 1.504 122.057 120.500 0.088 0.000 3.863 24 R HA -0.261 4.103 4.340 0.041 0.000 0.313 24 R C 0.727 177.111 176.300 0.139 0.000 1.202 24 R CA 0.884 57.050 56.100 0.109 0.000 0.852 24 R CB -2.588 27.716 30.300 0.007 0.000 1.292 24 R HN 0.727 nan 8.270 nan 0.000 0.519 25 F N 0.762 120.718 119.950 0.009 0.000 2.161 25 F HA -0.148 4.405 4.527 0.043 0.000 0.300 25 F C 2.049 177.857 175.800 0.015 0.000 1.089 25 F CA 2.243 60.245 58.000 0.003 0.000 1.282 25 F CB 0.072 39.058 39.000 -0.022 0.000 1.010 25 F HN 0.221 nan 8.300 nan 0.000 0.485 26 A N -1.357 121.573 122.820 0.184 0.000 2.379 26 A HA 0.096 4.441 4.320 0.041 0.000 0.236 26 A C 1.524 179.102 177.584 -0.011 0.000 1.272 26 A CA -0.352 51.727 52.037 0.070 0.000 0.886 26 A CB -1.416 17.618 19.000 0.056 0.000 0.962 26 A HN 0.496 nan 8.150 nan 0.000 0.504 27 F N 1.400 121.286 119.950 -0.107 0.000 2.095 27 F HA -0.247 4.304 4.527 0.040 0.000 0.298 27 F C 1.883 177.669 175.800 -0.024 0.000 1.104 27 F CA 2.449 60.398 58.000 -0.084 0.000 1.232 27 F CB -0.240 38.752 39.000 -0.015 0.000 0.987 27 F HN 0.401 nan 8.300 nan 0.000 0.475 28 N N -0.316 118.470 118.700 0.144 0.000 2.244 28 N HA -0.097 4.667 4.740 0.041 0.000 0.183 28 N C 1.693 177.191 175.510 -0.021 0.000 1.016 28 N CA 0.734 53.821 53.050 0.062 0.000 0.866 28 N CB -0.264 38.256 38.487 0.055 0.000 0.980 28 N HN 0.344 nan 8.380 nan 0.000 0.430 29 A N 0.743 123.543 122.820 -0.033 0.000 2.169 29 A HA 0.319 4.663 4.320 0.041 0.000 0.212 29 A C 2.201 179.773 177.584 -0.021 0.000 1.153 29 A CA 0.665 52.693 52.037 -0.015 0.000 0.756 29 A CB -0.266 18.736 19.000 0.004 0.000 0.813 29 A HN 0.288 nan 8.150 nan 0.000 0.471 30 A N 0.661 123.432 122.820 -0.081 0.000 1.883 30 A HA -0.224 4.120 4.320 0.041 0.000 0.217 30 A C 1.882 179.473 177.584 0.012 0.000 1.186 30 A CA 1.719 53.714 52.037 -0.071 0.000 0.624 30 A CB -0.524 18.369 19.000 -0.179 0.000 0.822 30 A HN 0.620 nan 8.150 nan 0.000 0.444 31 E N -1.097 119.105 120.200 0.003 0.000 2.058 31 E HA -0.290 4.085 4.350 0.041 0.000 0.194 31 E C 2.263 178.888 176.600 0.043 0.000 0.997 31 E CA 1.546 57.962 56.400 0.027 0.000 0.801 31 E CB -0.183 29.523 29.700 0.010 0.000 0.746 31 E HN 0.700 nan 8.360 nan 0.000 0.450 32 Q N 1.158 120.984 119.800 0.045 0.000 2.084 32 Q HA -0.113 4.252 4.340 0.041 0.000 0.202 32 Q C 2.102 178.173 176.000 0.118 0.000 0.978 32 Q CA 1.186 57.030 55.803 0.068 0.000 0.844 32 Q CB -0.252 28.525 28.738 0.064 0.000 0.898 32 Q HN 0.278 nan 8.270 nan 0.000 0.426 33 L N -0.381 120.921 121.223 0.132 0.000 2.042 33 L HA -0.193 4.172 4.340 0.041 0.000 0.210 33 L C 2.314 179.300 176.870 0.194 0.000 1.076 33 L CA 1.188 56.161 54.840 0.221 0.000 0.749 33 L CB -0.461 41.630 42.059 0.053 0.000 0.893 33 L HN 0.285 nan 8.230 nan 0.000 0.432 34 I N -0.848 119.771 120.570 0.081 0.000 2.286 34 I HA -0.225 3.969 4.170 0.041 0.000 0.245 34 I C 2.725 178.863 176.117 0.035 0.000 1.104 34 I CA 0.959 62.271 61.300 0.021 0.000 1.397 34 I CB -0.273 37.748 38.000 0.035 0.000 1.072 34 I HN 0.164 nan 8.210 nan 0.000 0.417 35 R N 0.658 121.191 120.500 0.055 0.000 2.105 35 R HA -0.184 4.181 4.340 0.041 0.000 0.239 35 R C 1.727 178.048 176.300 0.034 0.000 1.135 35 R CA 1.570 57.695 56.100 0.042 0.000 0.967 35 R CB -0.363 29.960 30.300 0.037 0.000 0.861 35 R HN 0.381 nan 8.270 nan 0.000 0.442 36 D N 0.451 120.889 120.400 0.064 0.000 2.183 36 D HA -0.058 4.607 4.640 0.041 0.000 0.203 36 D C 1.903 178.196 176.300 -0.012 0.000 0.969 36 D CA 0.811 54.805 54.000 -0.011 0.000 0.842 36 D CB -0.035 40.726 40.800 -0.066 0.000 0.957 36 D HN 0.214 nan 8.370 nan 0.000 0.484 37 I N 1.318 121.972 120.570 0.140 0.000 2.226 37 I HA -0.268 3.927 4.170 0.041 0.000 0.245 37 I C 1.937 178.064 176.117 0.018 0.000 1.100 37 I CA 0.809 62.167 61.300 0.098 0.000 1.374 37 I CB -0.188 37.765 38.000 -0.079 0.000 1.057 37 I HN -0.048 nan 8.210 nan 0.000 0.413 38 N N 0.642 119.356 118.700 0.023 0.000 2.166 38 N HA -0.222 4.542 4.740 0.041 0.000 0.186 38 N C 1.513 177.034 175.510 0.019 0.000 1.019 38 N CA 1.549 54.631 53.050 0.052 0.000 0.856 38 N CB -0.491 38.031 38.487 0.058 0.000 0.993 38 N HN 0.383 nan 8.380 nan 0.000 0.426 39 D N 0.438 120.831 120.400 -0.013 0.000 2.117 39 D HA -0.055 4.609 4.640 0.041 0.000 0.198 39 D C 1.902 178.170 176.300 -0.053 0.000 0.982 39 D CA 0.488 54.468 54.000 -0.034 0.000 0.828 39 D CB 0.103 40.870 40.800 -0.054 0.000 0.967 39 D HN -0.077 nan 8.370 nan 0.000 0.464 40 V N 0.756 120.619 119.914 -0.086 0.000 2.295 40 V HA -0.209 3.935 4.120 0.041 0.000 0.246 40 V C 2.490 178.532 176.094 -0.087 0.000 1.049 40 V CA 1.840 64.084 62.300 -0.093 0.000 1.024 40 V CB -0.898 30.851 31.823 -0.123 0.000 0.648 40 V HN 0.331 nan 8.190 nan 0.000 0.447 41 A N 0.459 123.208 122.820 -0.118 0.000 2.121 41 A HA -0.132 4.212 4.320 0.041 0.000 0.218 41 A C 2.437 180.006 177.584 -0.025 0.000 1.154 41 A CA 1.643 53.595 52.037 -0.142 0.000 0.679 41 A CB -0.541 18.382 19.000 -0.128 0.000 0.795 41 A HN 0.692 nan 8.150 nan 0.000 0.458 42 S N -0.939 114.757 115.700 -0.007 0.000 2.453 42 S HA -0.128 4.367 4.470 0.041 0.000 0.231 42 S C 1.716 176.313 174.600 -0.005 0.000 1.005 42 S CA 1.171 59.376 58.200 0.008 0.000 0.949 42 S CB -0.173 63.032 63.200 0.009 0.000 0.774 42 S HN 0.706 nan 8.310 nan 0.000 0.510 43 Q N 0.501 120.291 119.800 -0.018 0.000 2.387 43 Q HA 0.329 4.694 4.340 0.041 0.000 0.208 43 Q C 0.135 176.119 176.000 -0.026 0.000 0.935 43 Q CA 0.437 56.227 55.803 -0.021 0.000 0.891 43 Q CB 0.335 29.061 28.738 -0.021 0.000 1.007 43 Q HN 0.352 nan 8.270 nan 0.000 0.548 44 S N 2.298 117.993 115.700 -0.010 0.000 2.528 44 S HA 0.369 4.863 4.470 0.041 0.000 0.303 44 S C -2.512 172.080 174.600 -0.013 0.000 1.123 44 S CA -1.154 57.053 58.200 0.011 0.000 1.138 44 S CB 1.127 64.419 63.200 0.153 0.000 0.984 44 S HN -0.007 nan 8.310 nan 0.000 0.474 45 P HA 0.158 nan 4.420 nan 0.000 0.270 45 P C -0.330 176.984 177.300 0.024 0.000 1.223 45 P CA -0.373 62.737 63.100 0.018 0.000 0.785 45 P CB 0.298 32.038 31.700 0.067 0.000 0.923 46 F N 1.810 121.825 119.950 0.108 0.000 2.563 46 F HA 0.142 4.693 4.527 0.040 0.000 0.363 46 F C 1.696 177.549 175.800 0.089 0.000 1.123 46 F CA 0.831 58.895 58.000 0.108 0.000 1.307 46 F CB 0.355 39.417 39.000 0.104 0.000 1.115 46 F HN 0.210 nan 8.300 nan 0.000 0.592 47 R N 3.121 123.790 120.500 0.281 0.000 2.651 47 R HA 0.326 4.690 4.340 0.041 0.000 0.278 47 R C -1.817 174.577 176.300 0.157 0.000 1.010 47 R CA -1.000 55.209 56.100 0.182 0.000 0.896 47 R CB 0.978 31.359 30.300 0.135 0.000 1.211 47 R HN 0.702 nan 8.270 nan 0.000 0.456 48 Q N 3.221 123.086 119.800 0.108 0.000 2.323 48 Q HA 0.314 4.678 4.340 0.041 0.000 0.257 48 Q C -0.100 175.948 176.000 0.081 0.000 1.022 48 Q CA 0.006 55.858 55.803 0.082 0.000 0.919 48 Q CB 1.242 30.012 28.738 0.054 0.000 1.220 48 Q HN 0.443 nan 8.270 nan 0.000 0.427 49 M N 1.550 121.205 119.600 0.091 0.000 2.228 49 M HA 0.235 4.740 4.480 0.041 0.000 0.326 49 M C -0.314 176.028 176.300 0.071 0.000 1.122 49 M CA -0.471 54.874 55.300 0.075 0.000 1.161 49 M CB 0.890 33.531 32.600 0.068 0.000 1.437 49 M HN 0.252 nan 8.290 nan 0.000 0.465 50 V N 1.181 121.126 119.914 0.051 0.000 2.394 50 V HA 0.271 4.416 4.120 0.041 0.000 0.282 50 V C 0.496 176.626 176.094 0.060 0.000 1.031 50 V CA -0.840 61.493 62.300 0.055 0.000 0.881 50 V CB 1.175 33.014 31.823 0.026 0.000 0.982 50 V HN 0.995 nan 8.190 nan 0.000 0.451 51 T N 3.190 117.808 114.554 0.106 0.000 2.802 51 T HA 0.188 4.562 4.350 0.041 0.000 0.305 51 T C -1.631 173.102 174.700 0.056 0.000 1.053 51 T CA -1.196 60.987 62.100 0.139 0.000 1.058 51 T CB 0.686 69.681 68.868 0.212 0.000 0.988 51 T HN 0.441 nan 8.240 nan 0.000 0.539 52 P HA -0.004 nan 4.420 nan 0.000 0.216 52 P C 1.716 178.999 177.300 -0.030 0.000 1.150 52 P CA 1.332 64.403 63.100 -0.048 0.000 0.843 52 P CB -0.441 31.184 31.700 -0.124 0.000 0.787 53 G N -1.822 106.984 108.800 0.010 0.000 2.598 53 G HA2 0.148 4.132 3.960 0.041 0.000 0.215 53 G HA3 0.148 4.132 3.960 0.041 0.000 0.215 53 G C 1.085 175.889 174.900 -0.159 0.000 1.131 53 G CA 0.641 45.735 45.100 -0.009 0.000 0.785 53 G HN 0.461 nan 8.290 nan 0.000 0.539 54 G N -1.959 106.757 108.800 -0.141 0.000 2.148 54 G HA2 -0.224 3.761 3.960 0.041 0.000 0.203 54 G HA3 -0.224 3.761 3.960 0.041 0.000 0.203 54 G C -0.037 174.684 174.900 -0.299 0.000 0.993 54 G CA -0.202 44.757 45.100 -0.235 0.000 0.661 54 G HN 0.421 nan 8.290 nan 0.000 0.518 55 Y N 1.258 121.575 120.300 0.029 0.000 2.342 55 Y HA 0.556 5.130 4.550 0.040 0.000 0.334 55 Y C 1.061 176.982 175.900 0.035 0.000 1.067 55 Y CA -0.414 57.705 58.100 0.030 0.000 1.128 55 Y CB 1.621 40.102 38.460 0.033 0.000 1.200 55 Y HN 0.033 nan 8.280 nan 0.000 0.464 56 T N 5.333 120.000 114.554 0.187 0.000 2.794 56 T HA 0.236 4.611 4.350 0.041 0.000 0.296 56 T C 0.243 175.008 174.700 0.109 0.000 0.949 56 T CA -0.454 61.717 62.100 0.117 0.000 1.101 56 T CB 0.116 69.034 68.868 0.083 0.000 0.905 56 T HN 0.457 nan 8.240 nan 0.000 0.516 57 M N 2.269 121.923 119.600 0.089 0.000 2.245 57 M HA 0.090 4.595 4.480 0.041 0.000 0.330 57 M C 1.841 178.156 176.300 0.025 0.000 1.098 57 M CA -0.249 55.087 55.300 0.060 0.000 1.172 57 M CB 0.797 33.432 32.600 0.059 0.000 1.467 57 M HN 0.811 nan 8.290 nan 0.000 0.454 58 S N 0.554 116.254 115.700 0.000 0.000 2.436 58 S HA 0.052 4.547 4.470 0.041 0.000 0.228 58 S C 0.609 175.160 174.600 -0.082 0.000 1.014 58 S CA -0.134 58.054 58.200 -0.020 0.000 0.950 58 S CB -0.241 62.957 63.200 -0.003 0.000 0.784 58 S HN 0.520 nan 8.310 nan 0.000 0.504 59 V N 2.598 122.425 119.914 -0.146 0.000 2.614 59 V HA 0.612 4.756 4.120 0.041 0.000 0.291 59 V C 0.624 176.631 176.094 -0.145 0.000 1.049 59 V CA -0.361 61.755 62.300 -0.305 0.000 1.038 59 V CB 0.598 32.134 31.823 -0.478 0.000 0.980 59 V HN 0.600 nan 8.190 nan 0.000 0.481 60 A N 6.951 129.690 122.820 -0.136 0.000 2.309 60 A HA 0.850 5.195 4.320 0.041 0.000 0.298 60 A C -0.307 177.404 177.584 0.212 0.000 1.165 60 A CA -0.469 51.591 52.037 0.038 0.000 0.821 60 A CB 0.512 19.513 19.000 0.002 0.000 1.102 60 A HN 0.834 nan 8.150 nan 0.000 0.500 61 M N 1.000 120.790 119.600 0.317 0.000 2.644 61 M HA 0.621 5.125 4.480 0.041 0.000 0.304 61 M C -0.097 176.336 176.300 0.221 0.000 1.215 61 M CA -0.368 55.118 55.300 0.310 0.000 0.871 61 M CB 2.720 35.428 32.600 0.180 0.000 1.740 61 M HN 0.788 nan 8.290 nan 0.000 0.464 62 T N -0.031 114.535 114.554 0.021 0.000 2.671 62 T HA 0.573 4.948 4.350 0.041 0.000 0.300 62 T C -1.879 172.677 174.700 -0.239 0.000 1.238 62 T CA -0.744 61.297 62.100 -0.097 0.000 1.020 62 T CB 1.751 70.448 68.868 -0.285 0.000 1.503 62 T HN 0.782 nan 8.240 nan 0.000 0.497 63 N N -0.490 117.985 118.700 -0.375 0.000 2.525 63 N HA 0.680 5.445 4.740 0.041 0.000 0.270 63 N C -1.201 174.180 175.510 -0.215 0.000 1.321 63 N CA -0.446 52.277 53.050 -0.545 0.000 0.797 63 N CB 1.994 39.664 38.487 -1.362 0.000 1.529 63 N HN 0.995 nan 8.380 nan 0.000 0.491 64 C N -1.822 117.386 119.300 -0.153 0.000 3.285 64 C HA 0.981 5.466 4.460 0.041 0.000 0.320 64 C C 0.650 175.651 174.990 0.018 0.000 1.411 64 C CA -0.012 59.010 59.018 0.007 0.000 1.429 64 C CB 0.830 28.566 27.740 -0.007 0.000 1.812 64 C HN 1.037 nan 8.230 nan 0.000 0.454 65 G N -0.219 108.636 108.800 0.092 0.000 2.660 65 G HA2 -0.093 3.892 3.960 0.041 0.000 0.247 65 G HA3 -0.093 3.892 3.960 0.041 0.000 0.247 65 G C 0.271 175.281 174.900 0.183 0.000 1.328 65 G CA 0.610 45.784 45.100 0.124 0.000 0.884 65 G HN 1.655 nan 8.290 nan 0.000 0.531 66 H N -0.402 118.721 119.070 0.089 0.000 2.389 66 H HA 0.171 4.751 4.556 0.041 0.000 0.299 66 H C 0.901 176.330 175.328 0.168 0.000 1.081 66 H CA 1.439 57.556 56.048 0.114 0.000 1.345 66 H CB 0.041 29.846 29.762 0.071 0.000 1.393 66 H HN 0.326 nan 8.280 nan 0.000 0.520 67 L N 0.696 121.876 121.223 -0.071 0.000 2.365 67 L HA 0.473 4.838 4.340 0.041 0.000 0.273 67 L C 0.041 176.842 176.870 -0.114 0.000 1.000 67 L CA -0.756 54.027 54.840 -0.095 0.000 0.819 67 L CB 2.362 44.369 42.059 -0.086 0.000 1.284 67 L HN 0.111 nan 8.230 nan 0.000 0.418 68 G N 0.696 109.370 108.800 -0.210 0.000 2.513 68 G HA2 0.365 4.350 3.960 0.041 0.000 0.317 68 G HA3 0.365 4.350 3.960 0.041 0.000 0.317 68 G C -1.976 172.845 174.900 -0.132 0.000 1.277 68 G CA -0.451 44.264 45.100 -0.640 0.000 0.955 68 G HN 0.569 nan 8.290 nan 0.000 0.484 69 W N 3.340 124.461 121.300 -0.298 0.000 2.253 69 W HA 0.497 5.179 4.660 0.037 0.000 0.322 69 W C 0.568 176.929 176.519 -0.263 0.000 1.342 69 W CA 0.344 57.411 57.345 -0.463 0.000 1.218 69 W CB 1.000 30.184 29.460 -0.459 0.000 1.205 69 W HN 0.667 nan 8.180 nan 0.000 0.551 70 T N 1.903 115.947 114.554 -0.850 0.000 2.900 70 T HA 0.572 4.947 4.350 0.041 0.000 0.303 70 T C -0.091 174.027 174.700 -0.970 0.000 1.142 70 T CA -0.733 60.982 62.100 -0.641 0.000 1.007 70 T CB 1.250 70.041 68.868 -0.128 0.000 1.156 70 T HN 0.512 nan 8.240 nan 0.000 0.490 71 T N -0.179 113.978 114.554 -0.662 0.000 2.918 71 T HA 0.765 5.140 4.350 0.041 0.000 0.283 71 T C -0.154 174.461 174.700 -0.142 0.000 1.001 71 T CA -0.452 61.417 62.100 -0.385 0.000 1.041 71 T CB 0.601 69.352 68.868 -0.195 0.000 1.028 71 T HN 1.177 nan 8.240 nan 0.000 0.511 72 H N -1.053 117.959 119.070 -0.096 0.000 2.959 72 H HA 0.570 5.151 4.556 0.041 0.000 0.296 72 H C 1.058 176.357 175.328 -0.047 0.000 1.421 72 H CA -1.305 54.703 56.048 -0.067 0.000 1.206 72 H CB 0.811 30.533 29.762 -0.068 0.000 1.891 72 H HN 0.385 nan 8.280 nan 0.000 0.573 73 R N -0.479 120.116 120.500 0.157 0.000 2.127 73 R HA -0.118 4.246 4.340 0.041 0.000 0.238 73 R C 0.421 176.735 176.300 0.023 0.000 1.134 73 R CA 1.770 57.908 56.100 0.064 0.000 0.975 73 R CB -0.223 30.121 30.300 0.072 0.000 0.865 73 R HN 0.662 nan 8.270 nan 0.000 0.447 74 Q N -0.590 119.304 119.800 0.158 0.000 2.219 74 Q HA 0.297 4.662 4.340 0.041 0.000 0.209 74 Q C 0.489 176.357 176.000 -0.219 0.000 0.854 74 Q CA 0.264 56.099 55.803 0.054 0.000 0.960 74 Q CB 1.858 30.737 28.738 0.236 0.000 1.116 74 Q HN 0.391 nan 8.270 nan 0.000 0.500 75 G N -0.857 107.494 108.800 -0.749 0.000 2.373 75 G HA2 0.048 4.033 3.960 0.041 0.000 0.250 75 G HA3 0.048 4.033 3.960 0.041 0.000 0.250 75 G C -1.852 172.574 174.900 -0.790 0.000 1.304 75 G CA -1.000 43.669 45.100 -0.718 0.000 0.948 75 G HN -0.051 nan 8.290 nan 0.000 0.474 76 Y N -0.680 119.376 120.300 -0.407 0.000 2.488 76 Y HA 0.905 5.479 4.550 0.039 0.000 0.325 76 Y C 0.223 175.968 175.900 -0.258 0.000 1.204 76 Y CA -1.546 56.291 58.100 -0.438 0.000 1.229 76 Y CB 1.753 40.093 38.460 -0.200 0.000 1.274 76 Y HN 0.705 nan 8.280 nan 0.000 0.493 77 L N 1.245 122.342 121.223 -0.210 0.000 2.565 77 L HA 0.456 4.821 4.340 0.041 0.000 0.261 77 L C -2.191 174.540 176.870 -0.231 0.000 0.932 77 L CA -0.952 53.856 54.840 -0.053 0.000 0.878 77 L CB 1.328 43.469 42.059 0.136 0.000 1.333 77 L HN 0.501 nan 8.230 nan 0.000 0.409 78 Y N 3.029 123.368 120.300 0.065 0.000 2.404 78 Y HA 0.602 5.174 4.550 0.037 0.000 0.344 78 Y C 0.623 176.555 175.900 0.052 0.000 0.995 78 Y CA 0.423 58.561 58.100 0.063 0.000 1.201 78 Y CB 1.620 40.133 38.460 0.088 0.000 1.151 78 Y HN 0.641 nan 8.280 nan 0.000 0.517 79 S N 4.821 120.647 115.700 0.211 0.000 2.513 79 S HA 0.421 4.915 4.470 0.041 0.000 0.299 79 S C -2.036 172.722 174.600 0.264 0.000 1.087 79 S CA -2.034 56.280 58.200 0.190 0.000 1.012 79 S CB 1.455 64.756 63.200 0.169 0.000 1.044 79 S HN 0.393 nan 8.310 nan 0.000 0.485 80 P HA 0.181 nan 4.420 nan 0.000 0.237 80 P C -0.205 177.156 177.300 0.102 0.000 1.178 80 P CA 0.433 63.582 63.100 0.082 0.000 0.766 80 P CB 0.026 31.738 31.700 0.020 0.000 0.876 81 I N 0.580 121.145 120.570 -0.007 0.000 2.465 81 I HA 0.235 4.429 4.170 0.041 0.000 0.291 81 I C 0.061 175.823 176.117 -0.591 0.000 1.014 81 I CA -1.291 59.838 61.300 -0.285 0.000 1.093 81 I CB 1.809 39.712 38.000 -0.161 0.000 1.267 81 I HN -0.200 nan 8.210 nan 0.000 0.431 82 D N 8.958 128.670 120.400 -1.146 0.000 2.358 82 D HA 0.147 4.811 4.640 0.041 0.000 0.258 82 D C -1.624 174.348 176.300 -0.546 0.000 1.223 82 D CA -1.748 51.426 54.000 -1.376 0.000 0.886 82 D CB 1.572 41.503 40.800 -1.448 0.000 1.120 82 D HN 0.216 nan 8.370 nan 0.000 0.482 83 P HA -0.114 nan 4.420 nan 0.000 0.229 83 P C 1.119 178.343 177.300 -0.127 0.000 1.160 83 P CA 0.742 63.753 63.100 -0.148 0.000 0.777 83 P CB 0.413 32.080 31.700 -0.055 0.000 0.814 84 Q N 0.471 120.185 119.800 -0.144 0.000 2.163 84 Q HA -0.059 4.306 4.340 0.041 0.000 0.198 84 Q C 1.805 177.736 176.000 -0.116 0.000 0.954 84 Q CA 1.933 57.678 55.803 -0.095 0.000 0.851 84 Q CB -0.126 28.581 28.738 -0.051 0.000 0.928 84 Q HN 0.247 nan 8.270 nan 0.000 0.459 85 T N -3.840 110.605 114.554 -0.181 0.000 3.014 85 T HA 0.176 4.551 4.350 0.041 0.000 0.250 85 T C 0.270 174.877 174.700 -0.156 0.000 1.060 85 T CA 0.486 62.493 62.100 -0.155 0.000 1.040 85 T CB -0.066 68.697 68.868 -0.174 0.000 0.971 85 T HN 0.505 nan 8.240 nan 0.000 0.497 86 N N 0.653 119.236 118.700 -0.195 0.000 2.741 86 N HA -0.144 4.620 4.740 0.041 0.000 0.250 86 N C -0.719 174.691 175.510 -0.168 0.000 1.115 86 N CA 0.838 53.788 53.050 -0.167 0.000 0.724 86 N CB -1.093 37.328 38.487 -0.110 0.000 1.090 86 N HN 0.575 nan 8.380 nan 0.000 0.558 87 K N -0.352 119.916 120.400 -0.221 0.000 2.350 87 K HA 0.532 4.876 4.320 0.041 0.000 0.241 87 K C -2.687 173.749 176.600 -0.274 0.000 0.994 87 K CA -2.150 54.023 56.287 -0.190 0.000 0.839 87 K CB 1.491 33.903 32.500 -0.146 0.000 1.244 87 K HN -0.236 nan 8.250 nan 0.000 0.443 88 P HA -0.076 nan 4.420 nan 0.000 0.267 88 P C -0.876 176.325 177.300 -0.167 0.000 1.200 88 P CA 0.056 63.070 63.100 -0.143 0.000 0.772 88 P CB 0.261 31.957 31.700 -0.006 0.000 0.855 89 W N 3.109 124.405 121.300 -0.008 0.000 2.187 89 W HA 0.139 4.824 4.660 0.042 0.000 0.348 89 W C -1.644 174.863 176.519 -0.020 0.000 1.282 89 W CA -1.118 56.217 57.345 -0.018 0.000 1.271 89 W CB -1.452 28.003 29.460 -0.008 0.000 1.170 89 W HN 0.355 nan 8.180 nan 0.000 0.583 90 P HA 0.105 nan 4.420 nan 0.000 0.269 90 P C -0.375 176.973 177.300 0.081 0.000 1.209 90 P CA -0.156 62.996 63.100 0.087 0.000 0.776 90 P CB 0.351 32.069 31.700 0.030 0.000 0.876 91 A N 3.534 126.375 122.820 0.035 0.000 2.555 91 A HA 0.032 4.377 4.320 0.041 0.000 0.233 91 A C 0.555 178.129 177.584 -0.015 0.000 1.060 91 A CA -0.010 52.040 52.037 0.022 0.000 0.759 91 A CB -0.559 18.438 19.000 -0.006 0.000 0.995 91 A HN 0.652 nan 8.150 nan 0.000 0.506 92 M N 3.176 122.788 119.600 0.020 0.000 2.268 92 M HA 0.173 4.678 4.480 0.041 0.000 0.349 92 M C -2.092 174.173 176.300 -0.058 0.000 1.485 92 M CA -1.424 53.888 55.300 0.020 0.000 1.094 92 M CB 0.172 32.877 32.600 0.175 0.000 1.843 92 M HN 0.360 nan 8.290 nan 0.000 0.460 93 P HA -0.068 nan 4.420 nan 0.000 0.266 93 P C 0.070 177.356 177.300 -0.023 0.000 1.195 93 P CA -0.039 62.906 63.100 -0.258 0.000 0.768 93 P CB 0.469 31.770 31.700 -0.665 0.000 0.838 94 Q N 2.713 122.512 119.800 -0.000 0.000 2.135 94 Q HA -0.198 4.166 4.340 0.041 0.000 0.204 94 Q C 1.681 177.763 176.000 0.137 0.000 0.981 94 Q CA 2.626 58.467 55.803 0.062 0.000 0.856 94 Q CB -0.403 28.345 28.738 0.018 0.000 0.902 94 Q HN 0.600 nan 8.270 nan 0.000 0.425 95 S N -0.300 115.484 115.700 0.140 0.000 2.370 95 S HA -0.138 4.357 4.470 0.041 0.000 0.226 95 S C 1.846 176.655 174.600 0.347 0.000 1.033 95 S CA 1.173 59.500 58.200 0.212 0.000 1.011 95 S CB -0.713 62.618 63.200 0.219 0.000 0.852 95 S HN 0.304 nan 8.310 nan 0.000 0.457 96 F N 2.211 122.239 119.950 0.129 0.000 2.075 96 F HA 0.006 4.558 4.527 0.041 0.000 0.297 96 F C 2.852 178.666 175.800 0.024 0.000 1.113 96 F CA 1.097 59.233 58.000 0.227 0.000 1.218 96 F CB -1.462 37.771 39.000 0.389 0.000 0.984 96 F HN 0.377 nan 8.300 nan 0.000 0.472 97 H N -0.010 119.181 119.070 0.202 0.000 2.353 97 H HA -0.164 4.416 4.556 0.041 0.000 0.300 97 H C 2.053 177.327 175.328 -0.089 0.000 1.090 97 H CA 1.782 57.822 56.048 -0.013 0.000 1.327 97 H CB -0.307 29.462 29.762 0.012 0.000 1.383 97 H HN 0.184 nan 8.280 nan 0.000 0.508 98 N N 0.684 119.445 118.700 0.103 0.000 2.106 98 N HA -0.123 4.642 4.740 0.041 0.000 0.188 98 N C 2.222 177.719 175.510 -0.021 0.000 1.029 98 N CA 0.765 53.847 53.050 0.053 0.000 0.848 98 N CB -0.506 38.029 38.487 0.081 0.000 1.007 98 N HN 0.287 nan 8.380 nan 0.000 0.423 99 L N 0.412 121.624 121.223 -0.019 0.000 2.017 99 L HA -0.176 4.189 4.340 0.041 0.000 0.208 99 L C 2.399 179.183 176.870 -0.144 0.000 1.073 99 L CA 1.665 56.500 54.840 -0.007 0.000 0.745 99 L CB -1.406 40.663 42.059 0.016 0.000 0.894 99 L HN 0.413 nan 8.230 nan 0.000 0.432 100 C N 0.165 119.189 119.300 -0.459 0.000 2.393 100 C HA -0.225 4.260 4.460 0.041 0.000 0.276 100 C C 2.928 177.700 174.990 -0.362 0.000 1.215 100 C CA 1.488 60.098 59.018 -0.680 0.000 1.743 100 C CB -0.865 26.038 27.740 -1.396 0.000 2.044 100 C HN 0.655 nan 8.230 nan 0.000 0.464 101 Q N 0.478 120.078 119.800 -0.333 0.000 2.061 101 Q HA -0.202 4.163 4.340 0.041 0.000 0.204 101 Q C 2.450 178.413 176.000 -0.062 0.000 0.984 101 Q CA 1.891 57.584 55.803 -0.183 0.000 0.846 101 Q CB -0.410 28.236 28.738 -0.154 0.000 0.902 101 Q HN 0.723 nan 8.270 nan 0.000 0.421 102 R N -0.295 120.206 120.500 0.002 0.000 2.091 102 R HA -0.117 4.248 4.340 0.041 0.000 0.238 102 R C 2.375 178.698 176.300 0.038 0.000 1.136 102 R CA 1.400 57.577 56.100 0.128 0.000 0.959 102 R CB -0.454 30.012 30.300 0.278 0.000 0.856 102 R HN 0.279 nan 8.270 nan 0.000 0.437 103 A N 1.207 123.917 122.820 -0.184 0.000 1.873 103 A HA -0.080 4.265 4.320 0.041 0.000 0.215 103 A C 2.386 179.741 177.584 -0.382 0.000 1.186 103 A CA 1.598 53.218 52.037 -0.695 0.000 0.616 103 A CB -0.713 17.930 19.000 -0.595 0.000 0.823 103 A HN 0.395 nan 8.150 nan 0.000 0.442 104 A N -0.967 121.739 122.820 -0.190 0.000 1.902 104 A HA -0.087 4.258 4.320 0.041 0.000 0.217 104 A C 2.304 179.886 177.584 -0.003 0.000 1.181 104 A CA 2.324 54.322 52.037 -0.064 0.000 0.623 104 A CB -1.270 17.770 19.000 0.067 0.000 0.818 104 A HN 0.433 nan 8.150 nan 0.000 0.443 105 T N 0.331 114.874 114.554 -0.018 0.000 2.708 105 T HA -0.029 4.345 4.350 0.041 0.000 0.266 105 T C 2.220 176.905 174.700 -0.026 0.000 1.037 105 T CA 1.624 63.723 62.100 -0.001 0.000 1.146 105 T CB -0.473 68.406 68.868 0.018 0.000 0.865 105 T HN 0.599 nan 8.240 nan 0.000 0.435 106 A N 1.222 124.013 122.820 -0.049 0.000 1.972 106 A HA 0.206 4.551 4.320 0.041 0.000 0.219 106 A C 2.383 179.918 177.584 -0.081 0.000 1.169 106 A CA 1.616 53.628 52.037 -0.043 0.000 0.635 106 A CB -0.729 18.248 19.000 -0.039 0.000 0.810 106 A HN 0.509 nan 8.150 nan 0.000 0.446 107 A N -1.983 120.775 122.820 -0.104 0.000 2.251 107 A HA 0.430 4.775 4.320 0.041 0.000 0.209 107 A C 1.638 179.171 177.584 -0.086 0.000 1.187 107 A CA 1.116 53.117 52.037 -0.060 0.000 0.823 107 A CB -0.768 18.222 19.000 -0.017 0.000 0.846 107 A HN 1.857 nan 8.150 nan 0.000 0.486 108 G N -2.255 106.465 108.800 -0.133 0.000 2.131 108 G HA2 -0.262 3.723 3.960 0.041 0.000 0.223 108 G HA3 -0.262 3.723 3.960 0.041 0.000 0.223 108 G C -0.117 174.511 174.900 -0.453 0.000 0.990 108 G CA 0.256 45.188 45.100 -0.280 0.000 0.671 108 G HN 0.501 nan 8.290 nan 0.000 0.521 109 Y N 0.120 120.363 120.300 -0.094 0.000 2.553 109 Y HA 0.347 4.920 4.550 0.039 0.000 0.369 109 Y C -0.970 174.911 175.900 -0.032 0.000 0.964 109 Y CA -1.563 56.484 58.100 -0.087 0.000 1.156 109 Y CB 1.273 39.630 38.460 -0.172 0.000 1.218 109 Y HN 0.141 nan 8.280 nan 0.000 0.630 110 P HA -0.121 nan 4.420 nan 0.000 0.225 110 P C 0.246 177.592 177.300 0.077 0.000 1.148 110 P CA 1.399 64.530 63.100 0.052 0.000 0.779 110 P CB 0.551 32.260 31.700 0.014 0.000 0.780 111 D N -1.392 119.071 120.400 0.106 0.000 2.349 111 D HA 0.040 4.705 4.640 0.041 0.000 0.214 111 D C 0.394 176.784 176.300 0.151 0.000 1.063 111 D CA -0.325 53.735 54.000 0.101 0.000 0.847 111 D CB -0.524 40.325 40.800 0.081 0.000 0.933 111 D HN 0.086 nan 8.370 nan 0.000 0.513 112 F N 2.700 122.643 119.950 -0.011 0.000 2.602 112 F HA 0.023 4.575 4.527 0.042 0.000 0.385 112 F C 0.330 176.090 175.800 -0.068 0.000 1.063 112 F CA -0.026 57.940 58.000 -0.057 0.000 1.233 112 F CB 0.391 39.323 39.000 -0.113 0.000 1.067 112 F HN -0.220 nan 8.300 nan 0.000 0.564 113 Q N 8.554 128.143 119.800 -0.352 0.000 2.523 113 Q HA 0.300 4.665 4.340 0.041 0.000 0.251 113 Q C -2.499 173.137 176.000 -0.607 0.000 1.033 113 Q CA -1.900 53.660 55.803 -0.406 0.000 0.746 113 Q CB 1.380 30.047 28.738 -0.119 0.000 1.189 113 Q HN 0.420 nan 8.270 nan 0.000 0.508 114 P HA 0.124 nan 4.420 nan 0.000 0.274 114 P C -0.206 177.007 177.300 -0.146 0.000 1.231 114 P CA -0.139 62.616 63.100 -0.575 0.000 0.790 114 P CB 0.969 32.394 31.700 -0.459 0.000 0.951 115 D N -0.374 120.000 120.400 -0.044 0.000 2.513 115 D HA 0.429 5.094 4.640 0.041 0.000 0.222 115 D C -0.296 176.046 176.300 0.070 0.000 1.210 115 D CA -0.535 53.498 54.000 0.054 0.000 0.825 115 D CB 0.185 41.038 40.800 0.089 0.000 1.037 115 D HN 0.387 nan 8.370 nan 0.000 0.506 116 A N -0.307 122.538 122.820 0.041 0.000 2.488 116 A HA 0.588 4.932 4.320 0.041 0.000 0.295 116 A C -1.482 176.094 177.584 -0.012 0.000 1.045 116 A CA -0.853 51.185 52.037 0.002 0.000 0.703 116 A CB 1.351 20.323 19.000 -0.047 0.000 1.271 116 A HN 0.308 nan 8.150 nan 0.000 0.400 117 C N 4.026 123.274 119.300 -0.087 0.000 2.346 117 C HA 0.713 5.197 4.460 0.041 0.000 0.326 117 C C -0.935 173.917 174.990 -0.231 0.000 1.224 117 C CA -0.609 58.250 59.018 -0.264 0.000 1.408 117 C CB -0.055 27.495 27.740 -0.316 0.000 2.089 117 C HN 1.078 nan 8.230 nan 0.000 0.456 118 L N 7.968 129.061 121.223 -0.215 0.000 2.265 118 L HA 0.634 4.999 4.340 0.041 0.000 0.288 118 L C -0.382 176.414 176.870 -0.122 0.000 1.058 118 L CA 0.101 54.853 54.840 -0.147 0.000 0.809 118 L CB 0.642 42.653 42.059 -0.080 0.000 1.179 118 L HN 0.621 nan 8.230 nan 0.000 0.429 119 I N 5.374 125.914 120.570 -0.050 0.000 2.312 119 I HA 0.312 4.506 4.170 0.041 0.000 0.290 119 I C -0.308 175.965 176.117 0.260 0.000 1.008 119 I CA -0.328 61.023 61.300 0.085 0.000 1.226 119 I CB 0.648 38.712 38.000 0.107 0.000 1.371 119 I HN 0.665 nan 8.210 nan 0.000 0.468 120 N N 6.167 125.017 118.700 0.250 0.000 2.400 120 N HA 0.457 5.222 4.740 0.041 0.000 0.288 120 N C -0.619 175.013 175.510 0.204 0.000 1.024 120 N CA -0.876 52.280 53.050 0.177 0.000 0.894 120 N CB 1.738 40.279 38.487 0.091 0.000 1.173 120 N HN 0.495 nan 8.380 nan 0.000 0.487 121 R N 2.659 123.126 120.500 -0.055 0.000 2.343 121 R HA 0.300 4.664 4.340 0.041 0.000 0.320 121 R C -1.525 174.555 176.300 -0.366 0.000 0.956 121 R CA -0.536 55.387 56.100 -0.295 0.000 0.836 121 R CB 0.577 30.422 30.300 -0.758 0.000 1.151 121 R HN 0.540 nan 8.270 nan 0.000 0.450 122 Y N 2.673 122.823 120.300 -0.251 0.000 2.356 122 Y HA 0.441 5.015 4.550 0.040 0.000 0.334 122 Y C 0.515 176.302 175.900 -0.187 0.000 0.958 122 Y CA -0.446 57.558 58.100 -0.160 0.000 1.196 122 Y CB 1.897 40.296 38.460 -0.102 0.000 1.137 122 Y HN 0.683 nan 8.280 nan 0.000 0.485 123 A N 5.168 127.966 122.820 -0.037 0.000 2.257 123 A HA 0.639 4.983 4.320 0.041 0.000 0.289 123 A C -2.562 175.032 177.584 0.016 0.000 1.095 123 A CA -1.933 50.081 52.037 -0.039 0.000 0.836 123 A CB -0.004 18.963 19.000 -0.055 0.000 1.111 123 A HN 0.486 nan 8.150 nan 0.000 0.497 124 P HA 0.191 nan 4.420 nan 0.000 0.261 124 P C 0.993 178.311 177.300 0.030 0.000 1.173 124 P CA 2.254 65.367 63.100 0.021 0.000 0.760 124 P CB 0.455 32.164 31.700 0.015 0.000 0.783 125 G N 1.885 110.710 108.800 0.041 0.000 2.268 125 G HA2 -0.217 3.768 3.960 0.041 0.000 0.240 125 G HA3 -0.217 3.768 3.960 0.041 0.000 0.240 125 G C 0.474 175.411 174.900 0.062 0.000 1.010 125 G CA 0.019 45.144 45.100 0.041 0.000 0.618 125 G HN 0.854 nan 8.290 nan 0.000 0.516 126 A N 0.533 123.408 122.820 0.091 0.000 2.445 126 A HA 0.644 4.988 4.320 0.041 0.000 0.242 126 A C 0.509 178.234 177.584 0.235 0.000 1.075 126 A CA 1.372 53.481 52.037 0.120 0.000 0.777 126 A CB 0.284 19.323 19.000 0.066 0.000 1.013 126 A HN 1.531 nan 8.150 nan 0.000 0.493 127 K N 0.057 120.570 120.400 0.187 0.000 2.522 127 K HA 0.779 5.124 4.320 0.041 0.000 0.275 127 K C -1.984 174.734 176.600 0.197 0.000 1.006 127 K CA -0.900 55.516 56.287 0.214 0.000 0.890 127 K CB 1.302 33.866 32.500 0.107 0.000 1.475 127 K HN 0.388 nan 8.250 nan 0.000 0.441 128 L N 1.800 123.152 121.223 0.216 0.000 2.471 128 L HA 0.364 4.729 4.340 0.041 0.000 0.263 128 L C -1.133 175.828 176.870 0.152 0.000 0.985 128 L CA -0.335 54.603 54.840 0.163 0.000 0.868 128 L CB 1.151 43.359 42.059 0.249 0.000 1.203 128 L HN 0.891 nan 8.230 nan 0.000 0.429 129 C N 3.067 122.425 119.300 0.097 0.000 2.702 129 C HA 0.148 4.633 4.460 0.041 0.000 0.411 129 C C 0.931 176.008 174.990 0.145 0.000 1.286 129 C CA -0.750 58.318 59.018 0.083 0.000 1.979 129 C CB -0.106 27.664 27.740 0.050 0.000 2.728 129 C HN 0.675 nan 8.230 nan 0.000 0.652 130 L N 5.625 126.885 121.223 0.061 0.000 2.640 130 L HA 0.096 4.461 4.340 0.041 0.000 0.280 130 L C 0.697 177.664 176.870 0.162 0.000 1.229 130 L CA 1.527 56.381 54.840 0.023 0.000 0.919 130 L CB -0.304 41.734 42.059 -0.034 0.000 1.168 130 L HN 0.894 nan 8.230 nan 0.000 0.496 131 H N 2.821 121.843 119.070 -0.079 0.000 2.960 131 H HA 0.508 5.088 4.556 0.039 0.000 0.323 131 H C -1.471 173.602 175.328 -0.425 0.000 1.326 131 H CA -1.135 54.839 56.048 -0.123 0.000 1.124 131 H CB 1.087 30.768 29.762 -0.134 0.000 1.853 131 H HN 0.588 nan 8.280 nan 0.000 0.536 132 Q N 0.544 120.152 119.800 -0.319 0.000 2.342 132 Q HA 0.282 4.646 4.340 0.041 0.000 0.267 132 Q C -1.322 174.760 176.000 0.136 0.000 1.038 132 Q CA -0.984 54.664 55.803 -0.258 0.000 0.832 132 Q CB 2.152 30.637 28.738 -0.421 0.000 1.323 132 Q HN 0.448 nan 8.270 nan 0.000 0.448 133 D N 2.398 122.996 120.400 0.330 0.000 2.365 133 D HA 0.109 4.774 4.640 0.041 0.000 0.237 133 D C 0.267 176.693 176.300 0.210 0.000 1.190 133 D CA 0.135 54.323 54.000 0.313 0.000 0.867 133 D CB 0.467 41.473 40.800 0.342 0.000 1.050 133 D HN 0.494 nan 8.370 nan 0.000 0.491 134 K N 0.617 121.137 120.400 0.200 0.000 2.614 134 K HA 0.134 4.478 4.320 0.041 0.000 0.190 134 K C -0.549 176.156 176.600 0.176 0.000 1.255 134 K CA -0.369 56.008 56.287 0.151 0.000 1.099 134 K CB 0.548 33.108 32.500 0.100 0.000 1.023 134 K HN -0.081 nan 8.250 nan 0.000 0.576 135 D N 1.670 122.225 120.400 0.260 0.000 2.363 135 D HA 0.045 4.710 4.640 0.041 0.000 0.214 135 D C -0.691 175.783 176.300 0.290 0.000 1.093 135 D CA 0.193 54.370 54.000 0.296 0.000 0.837 135 D CB 0.601 41.636 40.800 0.393 0.000 0.948 135 D HN 0.297 nan 8.370 nan 0.000 0.507 136 E N 1.778 122.092 120.200 0.190 0.000 2.290 136 E HA 0.089 4.464 4.350 0.041 0.000 0.277 136 E C -1.322 175.315 176.600 0.061 0.000 1.035 136 E CA -1.432 54.999 56.400 0.051 0.000 0.873 136 E CB 0.903 30.576 29.700 -0.045 0.000 1.029 136 E HN -0.023 nan 8.360 nan 0.000 0.419 137 P HA -0.166 nan 4.420 nan 0.000 0.218 137 P C -0.065 177.260 177.300 0.042 0.000 1.148 137 P CA 1.187 64.321 63.100 0.056 0.000 0.822 137 P CB 0.326 32.059 31.700 0.054 0.000 0.784 138 D N -0.027 120.390 120.400 0.028 0.000 2.479 138 D HA 0.119 4.783 4.640 0.041 0.000 0.247 138 D C 0.832 177.142 176.300 0.016 0.000 1.119 138 D CA -0.485 53.531 54.000 0.026 0.000 0.922 138 D CB 0.007 40.824 40.800 0.029 0.000 1.014 138 D HN -0.285 nan 8.370 nan 0.000 0.510 139 L N 2.922 124.156 121.223 0.018 0.000 2.622 139 L HA 0.103 4.468 4.340 0.041 0.000 0.233 139 L C 2.073 178.935 176.870 -0.014 0.000 1.156 139 L CA 0.684 55.526 54.840 0.004 0.000 0.866 139 L CB -0.696 41.377 42.059 0.023 0.000 0.980 139 L HN 0.345 nan 8.230 nan 0.000 0.448 140 R N -0.158 120.342 120.500 0.001 0.000 2.152 140 R HA 0.021 4.385 4.340 0.041 0.000 0.232 140 R C 0.997 177.278 176.300 -0.031 0.000 1.117 140 R CA 0.769 56.872 56.100 0.005 0.000 0.981 140 R CB -0.123 30.194 30.300 0.028 0.000 0.870 140 R HN 0.311 nan 8.270 nan 0.000 0.451 141 A N 2.358 125.141 122.820 -0.061 0.000 2.310 141 A HA 0.385 4.730 4.320 0.041 0.000 0.299 141 A C -2.153 175.158 177.584 -0.455 0.000 1.147 141 A CA -1.752 50.194 52.037 -0.151 0.000 0.818 141 A CB 0.353 19.400 19.000 0.078 0.000 1.096 141 A HN -0.061 nan 8.150 nan 0.000 0.495 142 P HA 0.304 nan 4.420 nan 0.000 0.275 142 P C -0.707 175.919 177.300 -1.124 0.000 1.266 142 P CA -0.179 62.213 63.100 -1.180 0.000 0.793 142 P CB 0.648 31.288 31.700 -1.766 0.000 1.074 143 I N 0.385 120.297 120.570 -1.097 0.000 2.377 143 I HA 0.268 4.463 4.170 0.041 0.000 0.293 143 I C 0.043 175.587 176.117 -0.954 0.000 0.987 143 I CA -0.834 59.847 61.300 -1.031 0.000 1.185 143 I CB 1.497 38.571 38.000 -1.543 0.000 1.341 143 I HN 0.027 nan 8.210 nan 0.000 0.455 144 V N 4.889 124.499 119.914 -0.507 0.000 2.409 144 V HA 0.371 4.516 4.120 0.041 0.000 0.291 144 V C 0.070 176.097 176.094 -0.111 0.000 1.020 144 V CA -0.418 61.710 62.300 -0.286 0.000 0.848 144 V CB 1.771 33.532 31.823 -0.102 0.000 0.990 144 V HN 0.821 nan 8.190 nan 0.000 0.430 145 S N 4.475 120.077 115.700 -0.162 0.000 2.707 145 S HA 0.664 5.159 4.470 0.041 0.000 0.312 145 S C -0.846 173.717 174.600 -0.061 0.000 1.116 145 S CA -0.429 57.719 58.200 -0.087 0.000 1.078 145 S CB 1.179 64.351 63.200 -0.047 0.000 0.997 145 S HN 0.460 nan 8.310 nan 0.000 0.477 146 V N 4.702 124.603 119.914 -0.022 0.000 2.370 146 V HA 0.504 4.648 4.120 0.041 0.000 0.283 146 V C 0.191 176.257 176.094 -0.047 0.000 1.023 146 V CA -0.631 61.652 62.300 -0.028 0.000 0.857 146 V CB 1.549 33.379 31.823 0.012 0.000 0.985 146 V HN 0.846 nan 8.190 nan 0.000 0.443 147 S N 5.973 121.635 115.700 -0.062 0.000 2.508 147 S HA 0.812 5.306 4.470 0.041 0.000 0.284 147 S C -0.483 174.085 174.600 -0.053 0.000 1.192 147 S CA -0.469 57.699 58.200 -0.054 0.000 1.070 147 S CB 0.899 64.054 63.200 -0.075 0.000 1.004 147 S HN 0.523 nan 8.310 nan 0.000 0.493 148 L N 1.951 123.181 121.223 0.011 0.000 2.445 148 L HA 0.751 5.115 4.340 0.041 0.000 0.262 148 L C 0.647 177.566 176.870 0.080 0.000 0.974 148 L CA -0.504 54.386 54.840 0.083 0.000 0.822 148 L CB 1.841 43.974 42.059 0.123 0.000 1.339 148 L HN 0.922 nan 8.230 nan 0.000 0.409 149 G N 1.797 110.597 108.800 -0.001 0.000 2.496 149 G HA2 -0.207 3.778 3.960 0.041 0.000 0.243 149 G HA3 -0.207 3.778 3.960 0.041 0.000 0.243 149 G C -0.430 174.251 174.900 -0.365 0.000 1.176 149 G CA -0.567 44.206 45.100 -0.546 0.000 0.940 149 G HN 0.496 nan 8.290 nan 0.000 0.573 150 L N 3.354 124.464 121.223 -0.188 0.000 2.483 150 L HA 0.319 4.684 4.340 0.041 0.000 0.275 150 L C -1.288 175.555 176.870 -0.045 0.000 1.220 150 L CA -1.174 53.630 54.840 -0.060 0.000 0.833 150 L CB 0.344 42.370 42.059 -0.053 0.000 1.102 150 L HN 0.472 nan 8.230 nan 0.000 0.490 151 P HA 0.296 nan 4.420 nan 0.000 0.278 151 P C -1.298 175.979 177.300 -0.038 0.000 1.238 151 P CA -0.373 62.726 63.100 -0.001 0.000 0.794 151 P CB 1.533 33.254 31.700 0.034 0.000 0.955 152 A N 2.953 125.743 122.820 -0.051 0.000 2.498 152 A HA 0.646 4.991 4.320 0.041 0.000 0.298 152 A C -0.517 177.067 177.584 -0.001 0.000 1.075 152 A CA -0.905 51.092 52.037 -0.067 0.000 0.714 152 A CB 1.012 19.900 19.000 -0.188 0.000 1.299 152 A HN 0.444 nan 8.150 nan 0.000 0.407 153 I N 1.908 122.488 120.570 0.017 0.000 2.337 153 I HA 0.212 4.406 4.170 0.041 0.000 0.291 153 I C -0.712 175.474 176.117 0.116 0.000 1.046 153 I CA 0.001 61.336 61.300 0.058 0.000 1.324 153 I CB 0.503 38.521 38.000 0.030 0.000 1.409 153 I HN 0.614 nan 8.210 nan 0.000 0.494 154 F N 6.937 126.874 119.950 -0.021 0.000 2.408 154 F HA 0.363 4.915 4.527 0.041 0.000 0.344 154 F C 0.003 175.816 175.800 0.022 0.000 1.112 154 F CA -0.370 57.629 58.000 -0.001 0.000 1.096 154 F CB 0.826 39.818 39.000 -0.014 0.000 1.129 154 F HN 0.412 nan 8.300 nan 0.000 0.486 155 Q N 5.746 125.247 119.800 -0.498 0.000 2.256 155 Q HA 0.417 4.782 4.340 0.041 0.000 0.257 155 Q C -1.694 173.900 176.000 -0.677 0.000 0.936 155 Q CA -0.584 54.964 55.803 -0.424 0.000 0.903 155 Q CB 2.319 30.902 28.738 -0.259 0.000 1.263 155 Q HN 0.665 nan 8.270 nan 0.000 0.440 156 F N 1.187 120.806 119.950 -0.552 0.000 2.617 156 F HA 0.573 5.128 4.527 0.047 0.000 0.325 156 F C -0.110 175.549 175.800 -0.236 0.000 1.179 156 F CA -0.377 57.344 58.000 -0.463 0.000 0.965 156 F CB 1.193 39.965 39.000 -0.380 0.000 1.232 156 F HN 0.602 nan 8.300 nan 0.000 0.461 157 G N 2.448 110.905 108.800 -0.572 0.000 3.434 157 G HA2 0.669 4.654 3.960 0.041 0.000 0.197 157 G HA3 0.669 4.654 3.960 0.041 0.000 0.197 157 G C -0.150 174.318 174.900 -0.719 0.000 1.559 157 G CA -0.059 44.768 45.100 -0.456 0.000 0.852 157 G HN 0.988 nan 8.290 nan 0.000 0.682 158 G N -1.775 106.575 108.800 -0.750 0.000 3.021 158 G HA2 0.426 4.410 3.960 0.041 0.000 0.290 158 G HA3 0.426 4.410 3.960 0.041 0.000 0.290 158 G C 0.432 174.893 174.900 -0.733 0.000 1.291 158 G CA -0.520 43.788 45.100 -1.321 0.000 0.834 158 G HN 0.369 nan 8.290 nan 0.000 0.564 159 L N -0.447 120.465 121.223 -0.518 0.000 2.275 159 L HA 0.145 4.510 4.340 0.041 0.000 0.215 159 L C 0.949 177.894 176.870 0.126 0.000 1.119 159 L CA 1.061 55.890 54.840 -0.018 0.000 0.790 159 L CB -0.177 41.918 42.059 0.061 0.000 0.919 159 L HN 0.220 nan 8.230 nan 0.000 0.443 160 K N -0.971 119.418 120.400 -0.018 0.000 2.203 160 K HA 0.228 4.573 4.320 0.041 0.000 0.251 160 K C 0.662 177.044 176.600 -0.363 0.000 0.944 160 K CA -0.778 55.471 56.287 -0.063 0.000 0.829 160 K CB 1.975 34.419 32.500 -0.094 0.000 1.125 160 K HN -0.226 nan 8.250 nan 0.000 0.430 161 R N 1.318 121.406 120.500 -0.687 0.000 2.120 161 R HA -0.105 4.259 4.340 0.041 0.000 0.234 161 R C 0.220 176.196 176.300 -0.540 0.000 1.123 161 R CA 1.562 57.011 56.100 -1.084 0.000 0.975 161 R CB 0.053 29.814 30.300 -0.899 0.000 0.866 161 R HN 0.549 nan 8.270 nan 0.000 0.446 162 N N 0.976 119.470 118.700 -0.343 0.000 2.280 162 N HA 0.005 4.770 4.740 0.041 0.000 0.192 162 N C -0.649 174.738 175.510 -0.205 0.000 1.109 162 N CA 0.125 53.035 53.050 -0.235 0.000 0.855 162 N CB 0.055 38.441 38.487 -0.168 0.000 0.974 162 N HN 0.097 nan 8.380 nan 0.000 0.482 163 D N 2.124 122.383 120.400 -0.236 0.000 2.443 163 D HA 0.064 4.729 4.640 0.041 0.000 0.239 163 D C -2.002 174.176 176.300 -0.204 0.000 1.136 163 D CA -0.800 53.070 54.000 -0.216 0.000 0.879 163 D CB 0.438 41.073 40.800 -0.274 0.000 1.195 163 D HN 0.109 nan 8.370 nan 0.000 0.443 164 P HA 0.013 nan 4.420 nan 0.000 0.264 164 P C -0.213 177.003 177.300 -0.141 0.000 1.183 164 P CA 0.163 63.186 63.100 -0.129 0.000 0.763 164 P CB 0.519 32.163 31.700 -0.094 0.000 0.807 165 L N 2.977 124.126 121.223 -0.124 0.000 2.334 165 L HA 0.356 4.720 4.340 0.041 0.000 0.277 165 L C 1.051 177.880 176.870 -0.069 0.000 1.075 165 L CA -0.640 54.127 54.840 -0.122 0.000 0.804 165 L CB 0.749 42.730 42.059 -0.131 0.000 1.174 165 L HN 0.221 nan 8.230 nan 0.000 0.438 166 K N 2.759 123.137 120.400 -0.035 0.000 2.143 166 K HA 0.510 4.855 4.320 0.041 0.000 0.272 166 K C -0.681 175.911 176.600 -0.013 0.000 1.001 166 K CA -0.674 55.617 56.287 0.006 0.000 0.915 166 K CB 1.417 33.960 32.500 0.071 0.000 1.047 166 K HN 0.465 nan 8.250 nan 0.000 0.458 167 R N 2.760 123.259 120.500 -0.001 0.000 2.393 167 R HA 0.391 4.755 4.340 0.041 0.000 0.315 167 R C -1.256 175.067 176.300 0.039 0.000 0.952 167 R CA -0.774 55.328 56.100 0.002 0.000 0.842 167 R CB 0.795 31.090 30.300 -0.008 0.000 1.163 167 R HN 0.271 nan 8.270 nan 0.000 0.450 168 L N 3.714 124.988 121.223 0.084 0.000 2.381 168 L HA 0.372 4.737 4.340 0.041 0.000 0.274 168 L C -0.729 176.207 176.870 0.110 0.000 0.988 168 L CA -0.709 54.192 54.840 0.102 0.000 0.824 168 L CB 1.659 43.800 42.059 0.136 0.000 1.263 168 L HN 0.399 nan 8.230 nan 0.000 0.410 169 L N 4.349 125.611 121.223 0.066 0.000 2.462 169 L HA 0.289 4.653 4.340 0.041 0.000 0.272 169 L C -0.764 176.132 176.870 0.042 0.000 1.166 169 L CA 0.650 55.520 54.840 0.052 0.000 0.880 169 L CB 0.098 42.179 42.059 0.037 0.000 1.142 169 L HN 0.445 nan 8.230 nan 0.000 0.473 170 L N 5.901 127.140 121.223 0.026 0.000 2.305 170 L HA 0.500 4.864 4.340 0.041 0.000 0.284 170 L C -0.003 176.867 176.870 0.001 0.000 1.013 170 L CA -0.487 54.345 54.840 -0.013 0.000 0.819 170 L CB 1.358 43.370 42.059 -0.078 0.000 1.227 170 L HN 0.656 nan 8.230 nan 0.000 0.417 171 E N 0.938 121.154 120.200 0.027 0.000 2.264 171 E HA 0.242 4.617 4.350 0.041 0.000 0.260 171 E C -0.508 176.157 176.600 0.108 0.000 0.961 171 E CA -0.933 55.514 56.400 0.079 0.000 0.834 171 E CB 1.575 31.338 29.700 0.105 0.000 1.230 171 E HN 0.470 nan 8.360 nan 0.000 0.412 172 H N 0.250 119.357 119.070 0.062 0.000 3.192 172 H HA -0.110 4.471 4.556 0.041 0.000 0.295 172 H C 0.830 176.251 175.328 0.156 0.000 0.943 172 H CA 1.880 57.960 56.048 0.054 0.000 1.416 172 H CB 0.038 29.860 29.762 0.098 0.000 1.434 172 H HN 0.840 nan 8.280 nan 0.000 0.565 173 G N 4.499 113.134 108.800 -0.276 0.000 2.213 173 G HA2 -0.249 3.736 3.960 0.041 0.000 0.236 173 G HA3 -0.249 3.736 3.960 0.041 0.000 0.236 173 G C -0.044 174.861 174.900 0.009 0.000 0.991 173 G CA 0.170 45.179 45.100 -0.153 0.000 0.629 173 G HN 0.654 nan 8.290 nan 0.000 0.517 174 D N 0.442 120.847 120.400 0.008 0.000 2.424 174 D HA 0.477 5.142 4.640 0.041 0.000 0.244 174 D C 0.367 176.651 176.300 -0.026 0.000 1.134 174 D CA 0.329 54.334 54.000 0.009 0.000 0.881 174 D CB 1.742 42.531 40.800 -0.018 0.000 1.191 174 D HN 0.236 nan 8.370 nan 0.000 0.445 175 V N 2.685 122.582 119.914 -0.028 0.000 2.540 175 V HA 0.381 4.526 4.120 0.041 0.000 0.302 175 V C -0.032 175.984 176.094 -0.130 0.000 1.035 175 V CA -0.812 61.436 62.300 -0.087 0.000 0.873 175 V CB 2.111 33.857 31.823 -0.128 0.000 0.992 175 V HN 0.235 nan 8.190 nan 0.000 0.428 176 V N 5.083 124.913 119.914 -0.139 0.000 2.555 176 V HA 0.642 4.787 4.120 0.041 0.000 0.302 176 V C -0.443 175.613 176.094 -0.063 0.000 1.038 176 V CA -0.611 61.626 62.300 -0.105 0.000 0.887 176 V CB 2.035 33.754 31.823 -0.173 0.000 0.991 176 V HN 0.600 nan 8.190 nan 0.000 0.434 177 V N 4.152 124.039 119.914 -0.046 0.000 2.531 177 V HA 0.623 4.767 4.120 0.041 0.000 0.301 177 V C -0.979 175.129 176.094 0.023 0.000 1.034 177 V CA -0.604 61.599 62.300 -0.163 0.000 0.865 177 V CB 1.692 33.395 31.823 -0.200 0.000 0.995 177 V HN 1.051 nan 8.190 nan 0.000 0.424 178 W N 3.038 124.159 121.300 -0.299 0.000 2.936 178 W HA 0.982 5.662 4.660 0.034 0.000 0.338 178 W C -0.063 176.250 176.519 -0.343 0.000 1.121 178 W CA -0.490 56.721 57.345 -0.222 0.000 1.209 178 W CB 1.819 31.245 29.460 -0.056 0.000 1.420 178 W HN 0.910 nan 8.180 nan 0.000 0.516 179 G N 0.103 108.862 108.800 -0.068 0.000 2.428 179 G HA2 0.570 4.555 3.960 0.041 0.000 0.304 179 G HA3 0.570 4.555 3.960 0.041 0.000 0.304 179 G C 0.208 175.132 174.900 0.040 0.000 1.303 179 G CA 0.100 45.082 45.100 -0.197 0.000 0.825 179 G HN 1.846 nan 8.290 nan 0.000 0.484 180 G N -0.108 108.727 108.800 0.059 0.000 2.651 180 G HA2 -0.332 3.653 3.960 0.041 0.000 0.315 180 G HA3 -0.332 3.653 3.960 0.041 0.000 0.315 180 G C 1.094 175.983 174.900 -0.017 0.000 1.258 180 G CA 1.214 46.350 45.100 0.059 0.000 1.002 180 G HN 0.993 nan 8.290 nan 0.000 0.551 181 E N 0.802 120.983 120.200 -0.032 0.000 2.209 181 E HA -0.083 4.292 4.350 0.041 0.000 0.196 181 E C 2.678 179.080 176.600 -0.330 0.000 0.993 181 E CA 1.599 57.955 56.400 -0.073 0.000 0.819 181 E CB -0.191 29.504 29.700 -0.009 0.000 0.745 181 E HN 0.580 nan 8.360 nan 0.000 0.477 182 S N 0.044 115.446 115.700 -0.497 0.000 2.540 182 S HA 0.123 4.617 4.470 0.041 0.000 0.218 182 S C 1.478 175.784 174.600 -0.490 0.000 0.977 182 S CA -0.303 57.156 58.200 -1.235 0.000 0.918 182 S CB 0.444 63.225 63.200 -0.698 0.000 0.806 182 S HN -0.013 nan 8.310 nan 0.000 0.496 183 R N 2.126 122.543 120.500 -0.138 0.000 2.117 183 R HA 0.104 4.469 4.340 0.041 0.000 0.243 183 R C 1.378 177.787 176.300 0.182 0.000 1.143 183 R CA 1.591 57.736 56.100 0.074 0.000 0.968 183 R CB -0.911 29.376 30.300 -0.021 0.000 0.863 183 R HN 0.563 nan 8.270 nan 0.000 0.444 184 L N 0.038 121.329 121.223 0.113 0.000 2.700 184 L HA 0.282 4.646 4.340 0.041 0.000 0.234 184 L C 0.007 177.010 176.870 0.222 0.000 1.156 184 L CA -0.621 54.315 54.840 0.160 0.000 0.946 184 L CB -0.148 41.985 42.059 0.123 0.000 1.216 184 L HN 0.018 nan 8.230 nan 0.000 0.493 185 F N -0.377 119.526 119.950 -0.078 0.000 2.518 185 F HA 0.038 4.582 4.527 0.028 0.000 0.359 185 F C 0.670 176.277 175.800 -0.322 0.000 1.118 185 F CA -0.837 56.983 58.000 -0.300 0.000 1.287 185 F CB 0.353 38.942 39.000 -0.684 0.000 1.132 185 F HN -0.089 nan 8.300 nan 0.000 0.587 186 Y N 2.540 122.705 120.300 -0.224 0.000 2.397 186 Y HA 0.119 4.688 4.550 0.032 0.000 0.335 186 Y C 0.736 176.377 175.900 -0.433 0.000 1.213 186 Y CA 0.145 58.062 58.100 -0.304 0.000 1.391 186 Y CB 0.357 38.640 38.460 -0.295 0.000 1.293 186 Y HN 0.415 nan 8.280 nan 0.000 0.557 187 H N -0.263 118.583 119.070 -0.374 0.000 2.981 187 H HA 0.810 5.388 4.556 0.038 0.000 0.327 187 H C -0.855 174.248 175.328 -0.374 0.000 1.342 187 H CA -1.081 54.668 56.048 -0.499 0.000 1.123 187 H CB 1.484 30.943 29.762 -0.505 0.000 1.851 187 H HN 0.810 nan 8.280 nan 0.000 0.531 188 G N 0.023 108.670 108.800 -0.255 0.000 2.441 188 G HA2 0.414 4.398 3.960 0.041 0.000 0.294 188 G HA3 0.414 4.398 3.960 0.041 0.000 0.294 188 G C -1.985 172.963 174.900 0.079 0.000 1.393 188 G CA -0.750 44.335 45.100 -0.025 0.000 0.796 188 G HN 0.455 nan 8.290 nan 0.000 0.494 189 I N 1.057 121.728 120.570 0.169 0.000 2.436 189 I HA 0.323 4.518 4.170 0.041 0.000 0.289 189 I C 0.167 176.341 176.117 0.095 0.000 1.010 189 I CA -0.523 60.868 61.300 0.152 0.000 1.098 189 I CB 1.570 39.667 38.000 0.163 0.000 1.266 189 I HN 0.561 nan 8.210 nan 0.000 0.434 190 Q N 6.021 125.850 119.800 0.048 0.000 2.354 190 Q HA 0.289 4.654 4.340 0.041 0.000 0.244 190 Q C -2.208 173.817 176.000 0.042 0.000 0.969 190 Q CA -1.599 54.224 55.803 0.033 0.000 0.885 190 Q CB 0.230 28.975 28.738 0.012 0.000 1.241 190 Q HN 0.288 nan 8.270 nan 0.000 0.461 191 P HA -0.117 nan 4.420 nan 0.000 0.260 191 P C -0.777 176.546 177.300 0.039 0.000 1.172 191 P CA 0.124 63.257 63.100 0.055 0.000 0.760 191 P CB 0.237 31.959 31.700 0.036 0.000 0.773 192 L N 4.928 126.183 121.223 0.055 0.000 2.455 192 L HA 0.058 4.423 4.340 0.041 0.000 0.272 192 L C 0.625 177.507 176.870 0.019 0.000 1.174 192 L CA 0.476 55.329 54.840 0.021 0.000 0.869 192 L CB -0.049 42.033 42.059 0.039 0.000 1.130 192 L HN 0.246 nan 8.230 nan 0.000 0.474 193 K N 5.065 125.470 120.400 0.010 0.000 2.218 193 K HA 0.476 4.820 4.320 0.041 0.000 0.276 193 K C -0.095 176.516 176.600 0.019 0.000 1.022 193 K CA -0.344 55.953 56.287 0.016 0.000 0.946 193 K CB 0.588 33.098 32.500 0.017 0.000 1.000 193 K HN 0.721 nan 8.250 nan 0.000 0.468 194 A N 1.655 124.490 122.820 0.024 0.000 2.425 194 A HA 0.541 4.885 4.320 0.041 0.000 0.242 194 A C 0.587 178.198 177.584 0.045 0.000 1.077 194 A CA 0.724 52.779 52.037 0.031 0.000 0.781 194 A CB 0.201 19.221 19.000 0.033 0.000 1.020 194 A HN 0.865 nan 8.150 nan 0.000 0.494 195 G N -0.996 107.842 108.800 0.062 0.000 2.340 195 G HA2 0.476 4.461 3.960 0.041 0.000 0.299 195 G HA3 0.476 4.461 3.960 0.041 0.000 0.299 195 G C -1.560 173.435 174.900 0.159 0.000 1.291 195 G CA -0.454 44.707 45.100 0.102 0.000 0.841 195 G HN 1.187 nan 8.290 nan 0.000 0.500 196 F N 0.892 120.859 119.950 0.028 0.000 2.532 196 F HA 0.780 5.331 4.527 0.042 0.000 0.321 196 F C -0.584 175.253 175.800 0.062 0.000 1.089 196 F CA -0.724 57.294 58.000 0.031 0.000 0.926 196 F CB 2.128 41.131 39.000 0.005 0.000 1.168 196 F HN 0.600 nan 8.300 nan 0.000 0.459 197 H N 6.992 125.541 119.070 -0.867 0.000 2.667 197 H HA 0.334 4.914 4.556 0.042 0.000 0.353 197 H C -2.263 172.459 175.328 -1.010 0.000 1.072 197 H CA -2.045 53.598 56.048 -0.675 0.000 1.214 197 H CB 2.962 32.499 29.762 -0.375 0.000 1.600 197 H HN 0.354 nan 8.280 nan 0.000 0.527 198 P HA -0.114 nan 4.420 nan 0.000 0.218 198 P C 1.429 178.625 177.300 -0.172 0.000 1.148 198 P CA 0.909 63.799 63.100 -0.350 0.000 0.822 198 P CB 0.731 32.309 31.700 -0.203 0.000 0.784 199 L N -0.955 120.280 121.223 0.021 0.000 2.253 199 L HA 0.033 4.398 4.340 0.041 0.000 0.205 199 L C 2.297 179.205 176.870 0.063 0.000 1.078 199 L CA 1.935 56.819 54.840 0.073 0.000 0.805 199 L CB -1.055 41.050 42.059 0.077 0.000 0.963 199 L HN 0.098 nan 8.230 nan 0.000 0.459 200 T N -4.179 110.399 114.554 0.040 0.000 3.054 200 T HA 0.197 4.572 4.350 0.041 0.000 0.255 200 T C 1.353 175.997 174.700 -0.094 0.000 1.035 200 T CA -0.228 61.879 62.100 0.012 0.000 0.941 200 T CB 0.691 69.535 68.868 -0.040 0.000 1.026 200 T HN 0.027 nan 8.240 nan 0.000 0.533 201 I N 2.021 122.444 120.570 -0.245 0.000 4.781 201 I HA -0.310 3.884 4.170 0.041 0.000 0.042 201 I C 0.517 176.478 176.117 -0.261 0.000 0.631 201 I CA 2.457 63.557 61.300 -0.334 0.000 0.598 201 I CB -2.008 35.952 38.000 -0.067 0.000 0.578 201 I HN 0.672 nan 8.210 nan 0.000 0.154 202 D N 0.911 121.237 120.400 -0.123 0.000 2.636 202 D HA 0.392 5.056 4.640 0.041 0.000 0.270 202 D C 0.162 176.400 176.300 -0.102 0.000 1.430 202 D CA 0.327 54.288 54.000 -0.066 0.000 0.796 202 D CB -0.251 40.547 40.800 -0.004 0.000 1.117 202 D HN 0.728 nan 8.370 nan 0.000 0.480 203 C N -1.196 117.999 119.300 -0.175 0.000 3.285 203 C HA 0.844 5.328 4.460 0.041 0.000 0.320 203 C C -0.640 174.182 174.990 -0.279 0.000 1.411 203 C CA -1.215 57.657 59.018 -0.242 0.000 1.429 203 C CB 1.860 29.363 27.740 -0.395 0.000 1.812 203 C HN 0.277 nan 8.230 nan 0.000 0.454 204 R N 0.364 120.717 120.500 -0.245 0.000 2.589 204 R HA 0.681 5.046 4.340 0.041 0.000 0.293 204 R C -1.835 174.339 176.300 -0.210 0.000 0.963 204 R CA -0.306 55.680 56.100 -0.190 0.000 0.905 204 R CB 1.086 31.298 30.300 -0.146 0.000 1.144 204 R HN 0.843 nan 8.270 nan 0.000 0.459 205 Y N 1.650 121.980 120.300 0.050 0.000 2.487 205 Y HA 0.367 4.941 4.550 0.040 0.000 0.337 205 Y C 0.288 176.238 175.900 0.084 0.000 1.076 205 Y CA -0.751 57.407 58.100 0.097 0.000 1.115 205 Y CB 1.945 40.446 38.460 0.068 0.000 1.235 205 Y HN 0.548 nan 8.280 nan 0.000 0.468 206 N N 2.645 121.530 118.700 0.308 0.000 2.249 206 N HA 0.418 5.183 4.740 0.041 0.000 0.296 206 N C -2.153 173.391 175.510 0.056 0.000 1.051 206 N CA -0.426 52.716 53.050 0.153 0.000 0.815 206 N CB 1.451 40.055 38.487 0.195 0.000 1.487 206 N HN 0.716 nan 8.380 nan 0.000 0.475 207 L N 2.276 123.449 121.223 -0.084 0.000 2.287 207 L HA 0.403 4.768 4.340 0.041 0.000 0.287 207 L C -0.094 176.592 176.870 -0.307 0.000 1.022 207 L CA -0.569 54.091 54.840 -0.300 0.000 0.814 207 L CB 1.772 43.525 42.059 -0.511 0.000 1.217 207 L HN 0.431 nan 8.230 nan 0.000 0.420 208 T N 3.241 117.588 114.554 -0.344 0.000 2.788 208 T HA 0.511 4.885 4.350 0.041 0.000 0.296 208 T C -0.467 174.035 174.700 -0.331 0.000 1.009 208 T CA -0.251 61.705 62.100 -0.240 0.000 0.949 208 T CB 0.242 69.053 68.868 -0.096 0.000 0.946 208 T HN 0.090 nan 8.240 nan 0.000 0.453 209 F N 3.139 123.047 119.950 -0.069 0.000 2.408 209 F HA 0.624 5.175 4.527 0.040 0.000 0.344 209 F C 1.083 176.926 175.800 0.071 0.000 1.112 209 F CA -0.846 57.154 58.000 -0.001 0.000 1.096 209 F CB 1.140 40.158 39.000 0.030 0.000 1.129 209 F HN 0.229 nan 8.300 nan 0.000 0.486 210 R N 1.023 121.653 120.500 0.218 0.000 2.836 210 R HA 0.336 4.700 4.340 0.041 0.000 0.269 210 R C -1.247 175.131 176.300 0.129 0.000 1.010 210 R CA -1.183 55.027 56.100 0.184 0.000 0.930 210 R CB 2.122 32.403 30.300 -0.031 0.000 1.218 210 R HN 0.541 nan 8.270 nan 0.000 0.473 211 Q N 1.129 121.034 119.800 0.174 0.000 2.421 211 Q HA 0.335 4.700 4.340 0.041 0.000 0.242 211 Q C -0.429 175.531 176.000 -0.067 0.000 1.024 211 Q CA -0.098 55.730 55.803 0.040 0.000 0.891 211 Q CB 1.522 30.329 28.738 0.115 0.000 1.222 211 Q HN 0.853 nan 8.270 nan 0.000 0.483 212 A N 3.137 125.857 122.820 -0.167 0.000 2.220 212 A HA 0.377 4.721 4.320 0.041 0.000 0.211 212 A C 0.673 178.156 177.584 -0.168 0.000 1.176 212 A CA 0.687 52.503 52.037 -0.368 0.000 0.834 212 A CB 0.500 19.020 19.000 -0.801 0.000 0.868 212 A HN 0.698 nan 8.150 nan 0.000 0.488 213 G N -0.842 107.933 108.800 -0.042 0.000 3.013 213 G HA2 0.515 4.500 3.960 0.041 0.000 0.278 213 G HA3 0.515 4.500 3.960 0.041 0.000 0.278 213 G C -0.555 174.369 174.900 0.039 0.000 1.353 213 G CA -0.595 44.526 45.100 0.035 0.000 1.043 213 G HN -0.006 nan 8.290 nan 0.000 0.523 214 K N 0.000 120.432 120.400 0.053 0.000 2.780 214 K HA 0.000 4.345 4.320 0.041 0.000 0.191 214 K CA 0.000 56.311 56.287 0.040 0.000 0.838 214 K CB 0.000 32.524 32.500 0.040 0.000 1.064 214 K HN 0.000 nan 8.250 nan 0.000 0.543