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 1bcp_1_C DATA FIRST_RESID 4 DATA SEQUENCE GIVIPPKALF TQQGGAYGRc PNGTRALTVA ELRGNAELQT YLRQITPGWS DATA SEQUENCE IYGLYDGTYL GQAYGGIIKD APPGAGFIYR ETFcITTIYK TGQPAADHYY DATA SEQUENCE SKVTATRLLA STNSRLcAVF VRDGQSVIGA cASPYEGRYR DMYDALRRLL DATA SEQUENCE YMIYMSGLAV RVHVSKEEQY YDYEDATFQT YALTGISLcN PAASIc 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 4 G C 0.000 174.875 174.900 -0.041 0.000 0.946 4 G CA 0.000 45.087 45.100 -0.021 0.000 0.502 5 I N 0.425 120.968 120.570 -0.045 0.000 2.752 5 I HA 0.493 4.663 4.170 0.001 0.000 0.287 5 I C 0.369 176.451 176.117 -0.057 0.000 1.188 5 I CA -0.598 60.661 61.300 -0.069 0.000 1.427 5 I CB 0.911 38.878 38.000 -0.055 0.000 1.365 5 I HN 0.161 nan 8.210 nan 0.000 0.585 6 V N 7.203 127.073 119.914 -0.074 0.000 2.529 6 V HA 0.055 4.175 4.120 0.001 0.000 0.292 6 V C 0.624 176.706 176.094 -0.019 0.000 1.028 6 V CA 0.025 62.311 62.300 -0.023 0.000 1.074 6 V CB 0.418 32.240 31.823 -0.002 0.000 0.958 6 V HN 0.464 nan 8.190 nan 0.000 0.481 7 I N 7.349 127.896 120.570 -0.039 0.000 2.306 7 I HA 0.339 4.509 4.170 0.001 0.000 0.288 7 I C -2.066 173.917 176.117 -0.224 0.000 1.036 7 I CA -2.609 58.633 61.300 -0.096 0.000 1.221 7 I CB 0.702 38.654 38.000 -0.079 0.000 1.385 7 I HN 0.406 nan 8.210 nan 0.000 0.472 8 P HA 0.060 nan 4.420 nan 0.000 0.266 8 P C -2.468 174.510 177.300 -0.536 0.000 1.186 8 P CA -0.388 62.243 63.100 -0.782 0.000 0.767 8 P CB -0.114 31.263 31.700 -0.538 0.000 0.820 9 P HA 0.102 nan 4.420 nan 0.000 0.282 9 P C 0.866 177.999 177.300 -0.279 0.000 1.249 9 P CA -0.446 62.405 63.100 -0.416 0.000 0.806 9 P CB 0.655 32.026 31.700 -0.549 0.000 0.984 10 K N 2.971 123.251 120.400 -0.199 0.000 2.107 10 K HA -0.290 4.030 4.320 0.001 0.000 0.211 10 K C 1.626 178.142 176.600 -0.139 0.000 1.049 10 K CA 2.232 58.420 56.287 -0.164 0.000 0.927 10 K CB -0.740 31.635 32.500 -0.209 0.000 0.714 10 K HN 0.449 nan 8.250 nan 0.000 0.452 11 A N 1.522 124.252 122.820 -0.150 0.000 1.948 11 A HA -0.166 4.155 4.320 0.001 0.000 0.220 11 A C 2.156 179.722 177.584 -0.031 0.000 1.177 11 A CA 1.646 53.629 52.037 -0.090 0.000 0.636 11 A CB -0.633 18.347 19.000 -0.032 0.000 0.815 11 A HN 0.408 nan 8.150 nan 0.000 0.449 12 L N -2.060 119.120 121.223 -0.070 0.000 2.265 12 L HA -0.063 4.278 4.340 0.001 0.000 0.215 12 L C 1.039 177.913 176.870 0.007 0.000 1.117 12 L CA -0.142 54.676 54.840 -0.037 0.000 0.782 12 L CB -0.511 41.461 42.059 -0.145 0.000 0.914 12 L HN 0.425 nan 8.230 nan 0.000 0.441 13 F N 1.580 121.448 119.950 -0.137 0.000 2.549 13 F HA -0.109 4.419 4.527 0.001 0.000 0.400 13 F C 0.851 176.596 175.800 -0.091 0.000 1.011 13 F CA 0.038 57.959 58.000 -0.132 0.000 1.148 13 F CB 0.171 39.082 39.000 -0.148 0.000 0.993 13 F HN -0.156 nan 8.300 nan 0.000 0.540 14 T N 7.018 121.359 114.554 -0.356 0.000 2.743 14 T HA -0.037 4.314 4.350 0.001 0.000 0.290 14 T C 1.304 175.949 174.700 -0.092 0.000 0.908 14 T CA -0.345 61.650 62.100 -0.176 0.000 1.092 14 T CB 1.036 69.788 68.868 -0.193 0.000 0.882 14 T HN 0.702 nan 8.240 nan 0.000 0.531 15 Q N 2.664 122.515 119.800 0.086 0.000 2.133 15 Q HA -0.197 4.144 4.340 0.001 0.000 0.208 15 Q C 0.380 176.415 176.000 0.059 0.000 0.991 15 Q CA 1.622 57.506 55.803 0.135 0.000 0.867 15 Q CB 0.136 28.939 28.738 0.108 0.000 0.911 15 Q HN 0.594 nan 8.270 nan 0.000 0.417 16 Q N 0.921 120.731 119.800 0.016 0.000 2.655 16 Q HA 0.346 4.687 4.340 0.001 0.000 0.228 16 Q C -0.304 175.684 176.000 -0.020 0.000 1.186 16 Q CA 0.028 55.837 55.803 0.011 0.000 1.004 16 Q CB 0.545 29.291 28.738 0.014 0.000 1.242 16 Q HN 0.285 nan 8.270 nan 0.000 0.558 17 G N 0.544 109.329 108.800 -0.024 0.000 2.630 17 G HA2 0.272 4.232 3.960 0.001 0.000 0.236 17 G HA3 0.272 4.232 3.960 0.001 0.000 0.236 17 G C 0.402 175.293 174.900 -0.015 0.000 1.248 17 G CA -0.099 44.981 45.100 -0.033 0.000 0.844 17 G HN 0.472 nan 8.290 nan 0.000 0.588 18 G N -0.616 108.161 108.800 -0.039 0.000 2.491 18 G HA2 0.590 4.551 3.960 0.001 0.000 0.242 18 G HA3 0.590 4.551 3.960 0.001 0.000 0.242 18 G C 0.405 175.268 174.900 -0.062 0.000 1.266 18 G CA 0.407 45.476 45.100 -0.052 0.000 0.844 18 G HN 1.045 nan 8.290 nan 0.000 0.571 19 A N 1.354 124.148 122.820 -0.043 0.000 2.340 19 A HA 0.548 4.868 4.320 0.001 0.000 0.268 19 A C 0.067 177.621 177.584 -0.051 0.000 1.100 19 A CA -0.502 51.481 52.037 -0.090 0.000 0.803 19 A CB -0.145 18.906 19.000 0.084 0.000 1.043 19 A HN 1.148 nan 8.150 nan 0.000 0.488 20 Y N 0.150 120.452 120.300 0.004 0.000 3.086 20 Y HA -0.255 4.295 4.550 0.000 0.000 0.214 20 Y C 1.672 177.493 175.900 -0.132 0.000 1.174 20 Y CA 1.571 59.666 58.100 -0.009 0.000 1.167 20 Y CB -1.724 36.734 38.460 -0.004 0.000 1.285 20 Y HN 1.972 nan 8.280 nan 0.000 0.562 21 G N -0.835 107.814 108.800 -0.253 0.000 2.184 21 G HA2 -0.372 3.588 3.960 0.001 0.000 0.264 21 G HA3 -0.372 3.588 3.960 0.001 0.000 0.264 21 G C 0.449 174.950 174.900 -0.665 0.000 0.975 21 G CA 0.061 44.584 45.100 -0.962 0.000 0.642 21 G HN 0.457 nan 8.290 nan 0.000 0.536 22 R N 0.714 121.045 120.500 -0.281 0.000 2.755 22 R HA 0.414 4.754 4.340 0.001 0.000 0.268 22 R C 0.099 176.318 176.300 -0.135 0.000 1.295 22 R CA -0.256 55.738 56.100 -0.177 0.000 1.379 22 R CB -0.897 29.357 30.300 -0.076 0.000 1.170 22 R HN 0.274 nan 8.270 nan 0.000 0.584 23 c N 5.450 123.956 118.600 -0.156 0.000 2.632 23 c HA 0.197 4.768 4.570 0.001 0.000 0.415 23 c C -1.567 172.474 174.090 -0.082 0.000 1.332 23 c CA -0.909 55.358 56.329 -0.104 0.000 1.874 23 c CB 0.594 43.047 42.510 -0.094 0.000 2.596 23 c HN 0.548 nan 8.230 nan 0.000 0.590 24 P HA 0.013 nan 4.420 nan 0.000 0.266 24 P C -0.592 176.672 177.300 -0.061 0.000 1.195 24 P CA 0.059 63.126 63.100 -0.055 0.000 0.768 24 P CB 0.330 32.005 31.700 -0.042 0.000 0.838 25 N N 1.563 120.220 118.700 -0.071 0.000 2.225 25 N HA 0.171 4.911 4.740 0.001 0.000 0.257 25 N C 1.584 177.050 175.510 -0.073 0.000 1.252 25 N CA 1.067 54.065 53.050 -0.088 0.000 0.833 25 N CB -0.760 37.654 38.487 -0.123 0.000 1.068 25 N HN 0.831 nan 8.380 nan 0.000 0.468 26 G N -0.527 108.235 108.800 -0.064 0.000 2.284 26 G HA2 -0.256 3.705 3.960 0.001 0.000 0.216 26 G HA3 -0.256 3.705 3.960 0.001 0.000 0.216 26 G C 0.154 175.049 174.900 -0.008 0.000 1.009 26 G CA 0.277 45.359 45.100 -0.029 0.000 0.625 26 G HN 1.055 nan 8.290 nan 0.000 0.501 27 T N -1.643 112.894 114.554 -0.029 0.000 2.949 27 T HA 0.781 5.132 4.350 0.001 0.000 0.287 27 T C -0.326 174.352 174.700 -0.036 0.000 1.034 27 T CA -0.206 61.878 62.100 -0.027 0.000 1.018 27 T CB 2.849 71.688 68.868 -0.049 0.000 1.135 27 T HN 0.704 nan 8.240 nan 0.000 0.532 28 R N 0.032 120.513 120.500 -0.031 0.000 2.604 28 R HA 0.602 4.943 4.340 0.001 0.000 0.281 28 R C -0.783 175.508 176.300 -0.015 0.000 1.020 28 R CA -0.790 55.291 56.100 -0.031 0.000 0.899 28 R CB 1.859 32.144 30.300 -0.025 0.000 1.205 28 R HN 1.011 nan 8.270 nan 0.000 0.450 29 A N 3.947 126.781 122.820 0.024 0.000 2.567 29 A HA 0.097 4.418 4.320 0.001 0.000 0.240 29 A C -0.122 177.524 177.584 0.102 0.000 1.053 29 A CA -0.194 51.913 52.037 0.117 0.000 0.755 29 A CB 0.012 19.206 19.000 0.324 0.000 0.978 29 A HN 0.587 nan 8.150 nan 0.000 0.507 30 L N 3.584 124.876 121.223 0.115 0.000 2.380 30 L HA 0.487 4.827 4.340 0.001 0.000 0.273 30 L C 0.956 177.930 176.870 0.173 0.000 1.138 30 L CA 0.805 55.706 54.840 0.103 0.000 0.832 30 L CB 0.739 42.855 42.059 0.095 0.000 1.124 30 L HN 0.880 nan 8.230 nan 0.000 0.454 31 T N 1.509 116.148 114.554 0.141 0.000 2.862 31 T HA 0.400 4.751 4.350 0.001 0.000 0.276 31 T C 1.350 176.137 174.700 0.144 0.000 0.974 31 T CA -0.151 62.060 62.100 0.185 0.000 0.966 31 T CB 1.036 70.008 68.868 0.174 0.000 1.072 31 T HN 0.645 nan 8.240 nan 0.000 0.538 32 V N -0.474 119.519 119.914 0.131 0.000 2.453 32 V HA 0.122 4.242 4.120 0.001 0.000 0.247 32 V C 3.033 179.178 176.094 0.083 0.000 1.048 32 V CA 1.423 63.787 62.300 0.108 0.000 1.049 32 V CB -2.020 29.853 31.823 0.083 0.000 0.672 32 V HN 1.021 nan 8.190 nan 0.000 0.457 33 A N 0.592 123.454 122.820 0.070 0.000 1.972 33 A HA -0.201 4.119 4.320 0.001 0.000 0.219 33 A C 2.164 179.769 177.584 0.034 0.000 1.169 33 A CA 1.996 54.060 52.037 0.046 0.000 0.635 33 A CB -0.524 18.499 19.000 0.038 0.000 0.810 33 A HN 0.705 nan 8.150 nan 0.000 0.446 34 E N -0.875 119.348 120.200 0.038 0.000 2.051 34 E HA -0.107 4.243 4.350 0.001 0.000 0.189 34 E C 1.915 178.528 176.600 0.021 0.000 0.979 34 E CA 0.982 57.390 56.400 0.014 0.000 0.803 34 E CB -0.254 29.450 29.700 0.006 0.000 0.761 34 E HN 0.463 nan 8.360 nan 0.000 0.451 35 L N 1.564 122.821 121.223 0.056 0.000 2.131 35 L HA -0.137 4.204 4.340 0.001 0.000 0.210 35 L C 2.079 178.982 176.870 0.055 0.000 1.092 35 L CA 1.618 56.497 54.840 0.065 0.000 0.759 35 L CB -0.180 41.951 42.059 0.121 0.000 0.903 35 L HN -0.051 nan 8.230 nan 0.000 0.435 36 R N -0.852 119.683 120.500 0.059 0.000 2.075 36 R HA -0.045 4.296 4.340 0.001 0.000 0.232 36 R C 1.938 178.255 176.300 0.028 0.000 1.126 36 R CA 1.152 57.283 56.100 0.052 0.000 0.963 36 R CB -0.703 29.625 30.300 0.048 0.000 0.858 36 R HN 0.541 nan 8.270 nan 0.000 0.435 37 G N -0.301 108.507 108.800 0.014 0.000 2.985 37 G HA2 -0.109 3.852 3.960 0.001 0.000 0.209 37 G HA3 -0.109 3.852 3.960 0.001 0.000 0.209 37 G C 0.398 175.289 174.900 -0.016 0.000 1.165 37 G CA -0.259 44.840 45.100 -0.002 0.000 0.776 37 G HN 0.245 nan 8.290 nan 0.000 0.541 38 N N 0.900 119.589 118.700 -0.018 0.000 3.301 38 N HA 0.381 5.121 4.740 0.001 0.000 0.289 38 N C 1.752 177.238 175.510 -0.040 0.000 1.343 38 N CA 0.119 53.145 53.050 -0.040 0.000 1.136 38 N CB 0.320 38.773 38.487 -0.057 0.000 1.402 38 N HN 0.095 nan 8.380 nan 0.000 0.516 39 A N 2.439 125.241 122.820 -0.030 0.000 2.030 39 A HA -0.333 3.987 4.320 0.001 0.000 0.266 39 A C 1.962 179.526 177.584 -0.033 0.000 2.529 39 A CA 2.402 54.424 52.037 -0.025 0.000 0.955 39 A CB -0.892 18.093 19.000 -0.026 0.000 0.765 39 A HN 0.797 nan 8.150 nan 0.000 0.502 40 E N 0.197 120.368 120.200 -0.049 0.000 2.153 40 E HA -0.167 4.184 4.350 0.001 0.000 0.194 40 E C 2.131 178.690 176.600 -0.068 0.000 0.988 40 E CA 1.324 57.690 56.400 -0.057 0.000 0.811 40 E CB -0.670 28.983 29.700 -0.079 0.000 0.746 40 E HN 0.688 nan 8.360 nan 0.000 0.466 41 L N 0.548 121.710 121.223 -0.101 0.000 2.042 41 L HA -0.239 4.102 4.340 0.001 0.000 0.210 41 L C 2.668 179.448 176.870 -0.151 0.000 1.076 41 L CA 1.836 56.587 54.840 -0.148 0.000 0.749 41 L CB -0.255 41.721 42.059 -0.138 0.000 0.893 41 L HN 0.221 nan 8.230 nan 0.000 0.432 42 Q N -1.013 118.734 119.800 -0.088 0.000 2.016 42 Q HA -0.193 4.147 4.340 0.001 0.000 0.200 42 Q C 1.993 177.974 176.000 -0.032 0.000 0.978 42 Q CA 2.381 58.152 55.803 -0.053 0.000 0.833 42 Q CB -0.102 28.645 28.738 0.016 0.000 0.895 42 Q HN 0.518 nan 8.270 nan 0.000 0.427 43 T N 0.521 115.067 114.554 -0.013 0.000 2.597 43 T HA -0.256 4.094 4.350 0.001 0.000 0.267 43 T C 1.465 176.159 174.700 -0.009 0.000 1.053 43 T CA 1.756 63.856 62.100 -0.001 0.000 1.165 43 T CB -0.678 68.191 68.868 0.002 0.000 0.863 43 T HN 0.362 nan 8.240 nan 0.000 0.427 44 Y N 1.947 122.142 120.300 -0.175 0.000 2.069 44 Y HA -0.216 4.335 4.550 0.001 0.000 0.278 44 Y C 2.134 177.882 175.900 -0.254 0.000 1.175 44 Y CA 1.096 59.054 58.100 -0.237 0.000 1.134 44 Y CB -0.926 37.326 38.460 -0.347 0.000 0.965 44 Y HN 0.173 nan 8.280 nan 0.000 0.498 45 L N -0.275 120.690 121.223 -0.430 0.000 2.021 45 L HA -0.330 4.010 4.340 0.001 0.000 0.215 45 L C 2.828 179.598 176.870 -0.166 0.000 1.074 45 L CA 1.774 56.337 54.840 -0.463 0.000 0.760 45 L CB -0.571 41.217 42.059 -0.451 0.000 0.889 45 L HN 0.230 nan 8.230 nan 0.000 0.433 46 R N -0.271 120.209 120.500 -0.033 0.000 2.083 46 R HA -0.232 4.109 4.340 0.001 0.000 0.237 46 R C 2.148 178.414 176.300 -0.056 0.000 1.137 46 R CA 1.607 57.715 56.100 0.013 0.000 0.951 46 R CB -0.438 29.869 30.300 0.011 0.000 0.851 46 R HN 0.283 nan 8.270 nan 0.000 0.434 47 Q N 0.344 120.083 119.800 -0.103 0.000 2.541 47 Q HA -0.067 4.274 4.340 0.001 0.000 0.215 47 Q C 0.772 176.669 176.000 -0.172 0.000 0.977 47 Q CA 0.904 56.643 55.803 -0.106 0.000 0.934 47 Q CB 0.159 28.859 28.738 -0.064 0.000 0.988 47 Q HN 0.199 nan 8.270 nan 0.000 0.521 48 I N -1.151 119.269 120.570 -0.251 0.000 4.541 48 I HA 0.113 4.284 4.170 0.001 0.000 0.337 48 I C -0.638 175.397 176.117 -0.137 0.000 1.338 48 I CA 0.127 61.264 61.300 -0.271 0.000 1.244 48 I CB 0.793 38.441 38.000 -0.586 0.000 1.417 48 I HN 0.005 nan 8.210 nan 0.000 0.501 49 T N 1.628 116.168 114.554 -0.024 0.000 2.929 49 T HA 0.504 4.854 4.350 0.001 0.000 0.331 49 T C -2.650 172.121 174.700 0.118 0.000 1.120 49 T CA -2.074 60.119 62.100 0.156 0.000 0.973 49 T CB 0.670 69.777 68.868 0.399 0.000 1.036 49 T HN 0.046 nan 8.240 nan 0.000 0.502 50 P HA 0.152 nan 4.420 nan 0.000 0.267 50 P C 0.925 178.215 177.300 -0.017 0.000 1.209 50 P CA 0.127 63.245 63.100 0.032 0.000 0.763 50 P CB 0.389 32.127 31.700 0.062 0.000 0.816 51 G N 3.433 112.122 108.800 -0.185 0.000 2.469 51 G HA2 -0.109 3.852 3.960 0.001 0.000 0.229 51 G HA3 -0.109 3.852 3.960 0.001 0.000 0.229 51 G C -0.340 174.315 174.900 -0.409 0.000 1.222 51 G CA -0.331 44.461 45.100 -0.514 0.000 0.861 51 G HN 0.683 nan 8.290 nan 0.000 0.538 52 W N -0.306 120.972 121.300 -0.037 0.000 5.563 52 W HA -0.144 4.516 4.660 0.001 0.000 0.396 52 W C 0.378 176.956 176.519 0.098 0.000 1.519 52 W CA 0.225 57.585 57.345 0.026 0.000 0.953 52 W CB -2.008 27.396 29.460 -0.093 0.000 2.691 52 W HN 0.591 nan 8.180 nan 0.000 1.444 53 S N 0.969 116.787 115.700 0.198 0.000 2.614 53 S HA 0.679 5.149 4.470 0.001 0.000 0.288 53 S C -0.645 173.715 174.600 -0.401 0.000 1.137 53 S CA -0.839 57.272 58.200 -0.150 0.000 0.992 53 S CB 2.002 65.110 63.200 -0.154 0.000 1.026 53 S HN 0.259 nan 8.310 nan 0.000 0.486 54 I N 3.746 123.923 120.570 -0.656 0.000 2.389 54 I HA 0.545 4.715 4.170 0.001 0.000 0.288 54 I C -1.804 173.766 176.117 -0.911 0.000 0.999 54 I CA -0.766 60.072 61.300 -0.769 0.000 1.129 54 I CB 0.631 38.104 38.000 -0.879 0.000 1.288 54 I HN 0.589 nan 8.210 nan 0.000 0.444 55 Y N 5.178 125.256 120.300 -0.371 0.000 2.409 55 Y HA 0.642 5.193 4.550 0.001 0.000 0.339 55 Y C 0.782 176.400 175.900 -0.470 0.000 1.033 55 Y CA -0.790 57.031 58.100 -0.465 0.000 1.094 55 Y CB 1.898 39.904 38.460 -0.756 0.000 1.210 55 Y HN 0.561 nan 8.280 nan 0.000 0.456 56 G N 2.704 111.427 108.800 -0.128 0.000 2.356 56 G HA2 0.538 4.499 3.960 0.001 0.000 0.298 56 G HA3 0.538 4.499 3.960 0.001 0.000 0.298 56 G C -0.929 173.983 174.900 0.020 0.000 1.145 56 G CA -0.250 44.861 45.100 0.018 0.000 0.850 56 G HN 0.374 nan 8.290 nan 0.000 0.487 57 L N 0.455 121.714 121.223 0.060 0.000 2.491 57 L HA 0.417 4.758 4.340 0.001 0.000 0.264 57 L C 1.473 178.453 176.870 0.182 0.000 1.053 57 L CA -0.788 54.144 54.840 0.152 0.000 0.858 57 L CB 0.498 42.633 42.059 0.126 0.000 1.519 57 L HN 0.584 nan 8.230 nan 0.000 0.508 58 Y N 0.116 120.467 120.300 0.085 0.000 2.133 58 Y HA -0.175 4.376 4.550 0.002 0.000 0.287 58 Y C 1.322 177.106 175.900 -0.192 0.000 1.134 58 Y CA 2.054 60.141 58.100 -0.022 0.000 1.133 58 Y CB -0.051 38.448 38.460 0.064 0.000 0.987 58 Y HN 0.769 nan 8.280 nan 0.000 0.502 59 D N -0.538 119.740 120.400 -0.204 0.000 2.373 59 D HA 0.188 4.828 4.640 0.001 0.000 0.265 59 D C 1.555 177.755 176.300 -0.167 0.000 1.316 59 D CA 0.618 54.444 54.000 -0.290 0.000 1.005 59 D CB -1.170 39.552 40.800 -0.130 0.000 0.936 59 D HN 0.339 nan 8.370 nan 0.000 0.299 60 G N -0.558 108.204 108.800 -0.063 0.000 2.379 60 G HA2 0.374 4.334 3.960 0.001 0.000 0.287 60 G HA3 0.374 4.334 3.960 0.001 0.000 0.287 60 G C 0.035 174.926 174.900 -0.015 0.000 1.422 60 G CA 0.778 45.859 45.100 -0.032 0.000 1.081 60 G HN 0.496 nan 8.290 nan 0.000 0.569 61 T N -4.280 110.272 114.554 -0.003 0.000 2.883 61 T HA 0.510 4.860 4.350 0.001 0.000 0.296 61 T C -1.656 173.059 174.700 0.024 0.000 1.117 61 T CA -0.697 61.386 62.100 -0.029 0.000 1.006 61 T CB 2.086 70.903 68.868 -0.085 0.000 1.191 61 T HN 0.513 nan 8.240 nan 0.000 0.508 62 Y N 1.421 121.613 120.300 -0.180 0.000 2.345 62 Y HA 0.582 5.133 4.550 0.001 0.000 0.331 62 Y C -0.877 174.928 175.900 -0.157 0.000 0.959 62 Y CA -1.659 56.388 58.100 -0.089 0.000 1.204 62 Y CB 0.731 39.201 38.460 0.017 0.000 1.135 62 Y HN 0.673 nan 8.280 nan 0.000 0.477 63 L N 6.749 127.678 121.223 -0.490 0.000 2.325 63 L HA 0.401 4.741 4.340 0.001 0.000 0.284 63 L C 1.245 177.822 176.870 -0.489 0.000 1.089 63 L CA -0.525 53.927 54.840 -0.648 0.000 0.836 63 L CB 0.140 41.783 42.059 -0.694 0.000 1.184 63 L HN 0.850 nan 8.230 nan 0.000 0.444 64 G N 2.461 111.167 108.800 -0.156 0.000 2.818 64 G HA2 -0.098 3.863 3.960 0.001 0.000 0.235 64 G HA3 -0.098 3.863 3.960 0.001 0.000 0.235 64 G C 0.898 175.761 174.900 -0.062 0.000 1.244 64 G CA -0.327 44.789 45.100 0.026 0.000 0.853 64 G HN 0.887 nan 8.290 nan 0.000 0.596 65 Q N 0.115 119.856 119.800 -0.099 0.000 2.576 65 Q HA 0.061 4.401 4.340 0.001 0.000 0.218 65 Q C 2.041 177.852 176.000 -0.316 0.000 0.983 65 Q CA 1.746 57.454 55.803 -0.158 0.000 0.920 65 Q CB -0.686 28.000 28.738 -0.087 0.000 0.973 65 Q HN 0.594 nan 8.270 nan 0.000 0.528 66 A N 0.081 122.546 122.820 -0.591 0.000 1.897 66 A HA -0.060 4.260 4.320 0.001 0.000 0.215 66 A C 1.182 178.171 177.584 -0.993 0.000 1.181 66 A CA 0.901 52.170 52.037 -1.280 0.000 0.620 66 A CB -0.589 16.639 19.000 -2.954 0.000 0.821 66 A HN 0.473 nan 8.150 nan 0.000 0.443 67 Y N -1.139 118.845 120.300 -0.527 0.000 2.544 67 Y HA 0.348 4.899 4.550 0.001 0.000 0.286 67 Y C 1.970 177.763 175.900 -0.177 0.000 1.141 67 Y CA 0.264 58.258 58.100 -0.178 0.000 1.299 67 Y CB -0.133 38.279 38.460 -0.080 0.000 1.030 67 Y HN 0.431 nan 8.280 nan 0.000 0.543 68 G N -1.325 107.420 108.800 -0.093 0.000 2.231 68 G HA2 0.042 4.003 3.960 0.001 0.000 0.206 68 G HA3 0.042 4.003 3.960 0.001 0.000 0.206 68 G C 0.540 175.365 174.900 -0.124 0.000 0.996 68 G CA -0.262 44.781 45.100 -0.095 0.000 0.645 68 G HN 1.045 nan 8.290 nan 0.000 0.498 69 G N -0.469 108.191 108.800 -0.233 0.000 2.780 69 G HA2 0.267 4.227 3.960 0.001 0.000 0.364 69 G HA3 0.267 4.227 3.960 0.001 0.000 0.364 69 G C -0.583 174.083 174.900 -0.391 0.000 1.045 69 G CA 0.009 44.799 45.100 -0.516 0.000 1.202 69 G HN 1.309 nan 8.290 nan 0.000 0.534 70 I N 1.972 122.254 120.570 -0.481 0.000 2.465 70 I HA 0.529 4.699 4.170 0.001 0.000 0.291 70 I C 0.493 176.542 176.117 -0.113 0.000 1.014 70 I CA -1.114 60.063 61.300 -0.205 0.000 1.093 70 I CB 1.980 39.901 38.000 -0.132 0.000 1.267 70 I HN 0.353 nan 8.210 nan 0.000 0.431 71 I N 5.744 126.339 120.570 0.042 0.000 2.281 71 I HA 0.276 4.447 4.170 0.001 0.000 0.293 71 I C 0.176 176.316 176.117 0.038 0.000 1.085 71 I CA -0.314 61.057 61.300 0.119 0.000 1.257 71 I CB 0.245 38.332 38.000 0.145 0.000 1.430 71 I HN 0.494 nan 8.210 nan 0.000 0.489 72 K N 5.745 126.151 120.400 0.010 0.000 2.265 72 K HA 0.287 4.607 4.320 0.001 0.000 0.267 72 K C -0.600 175.995 176.600 -0.009 0.000 0.994 72 K CA -0.728 55.550 56.287 -0.016 0.000 0.860 72 K CB 1.151 33.619 32.500 -0.053 0.000 1.099 72 K HN 0.390 nan 8.250 nan 0.000 0.448 73 D N 1.668 122.063 120.400 -0.009 0.000 2.325 73 D HA 0.333 4.973 4.640 0.001 0.000 0.237 73 D C -0.407 175.868 176.300 -0.041 0.000 1.328 73 D CA 0.614 54.602 54.000 -0.019 0.000 0.918 73 D CB 0.620 41.410 40.800 -0.017 0.000 1.156 73 D HN 0.722 nan 8.370 nan 0.000 0.485 74 A N -0.620 122.160 122.820 -0.066 0.000 2.555 74 A HA 0.443 4.764 4.320 0.001 0.000 0.299 74 A C -2.911 174.584 177.584 -0.148 0.000 0.962 74 A CA -1.120 50.862 52.037 -0.092 0.000 0.646 74 A CB -0.091 18.856 19.000 -0.088 0.000 1.327 74 A HN 0.324 nan 8.150 nan 0.000 0.428 75 P HA 0.382 nan 4.420 nan 0.000 0.270 75 P C -2.566 174.525 177.300 -0.349 0.000 1.223 75 P CA -0.693 62.285 63.100 -0.203 0.000 0.785 75 P CB -0.062 31.548 31.700 -0.150 0.000 0.923 76 P HA 0.053 nan 4.420 nan 0.000 0.262 76 P C 0.878 177.833 177.300 -0.575 0.000 1.199 76 P CA 1.379 64.032 63.100 -0.744 0.000 0.763 76 P CB -0.098 31.307 31.700 -0.492 0.000 0.790 77 G N 3.272 111.550 108.800 -0.870 0.000 2.199 77 G HA2 -0.357 3.603 3.960 0.001 0.000 0.254 77 G HA3 -0.357 3.603 3.960 0.001 0.000 0.254 77 G C 1.188 175.732 174.900 -0.593 0.000 0.982 77 G CA 0.430 45.012 45.100 -0.864 0.000 0.632 77 G HN 0.620 nan 8.290 nan 0.000 0.529 78 A N 0.596 123.143 122.820 -0.455 0.000 1.858 78 A HA 0.337 4.658 4.320 0.001 0.000 0.216 78 A C 2.783 180.251 177.584 -0.193 0.000 1.190 78 A CA 2.303 54.190 52.037 -0.251 0.000 0.617 78 A CB -1.125 17.756 19.000 -0.199 0.000 0.827 78 A HN 1.653 nan 8.150 nan 0.000 0.443 79 G N -1.769 106.898 108.800 -0.222 0.000 2.586 79 G HA2 -0.074 3.886 3.960 0.001 0.000 0.215 79 G HA3 -0.074 3.886 3.960 0.001 0.000 0.215 79 G C 0.990 175.992 174.900 0.170 0.000 1.128 79 G CA 0.593 45.699 45.100 0.009 0.000 0.774 79 G HN 0.355 nan 8.290 nan 0.000 0.543 80 F N 1.367 121.335 119.950 0.030 0.000 2.451 80 F HA 0.035 4.563 4.527 0.001 0.000 0.299 80 F C 2.575 178.398 175.800 0.039 0.000 1.101 80 F CA -0.444 57.584 58.000 0.046 0.000 1.436 80 F CB -0.609 38.423 39.000 0.053 0.000 1.074 80 F HN 0.277 nan 8.300 nan 0.000 0.553 81 I N -2.776 117.851 120.570 0.096 0.000 2.335 81 I HA -0.233 3.938 4.170 0.001 0.000 0.251 81 I C 0.895 176.991 176.117 -0.035 0.000 1.129 81 I CA 1.012 62.283 61.300 -0.048 0.000 1.402 81 I CB -1.397 36.429 38.000 -0.290 0.000 1.069 81 I HN -0.168 nan 8.210 nan 0.000 0.424 82 Y N 0.798 121.156 120.300 0.097 0.000 2.260 82 Y HA 0.228 4.778 4.550 0.000 0.000 0.339 82 Y C 2.099 177.772 175.900 -0.379 0.000 1.317 82 Y CA -0.304 57.782 58.100 -0.024 0.000 1.514 82 Y CB 0.130 38.539 38.460 -0.084 0.000 1.382 82 Y HN -0.131 nan 8.280 nan 0.000 0.581 83 R N 0.149 120.426 120.500 -0.373 0.000 2.161 83 R HA 0.038 4.378 4.340 0.001 0.000 0.213 83 R C -0.636 175.357 176.300 -0.512 0.000 1.055 83 R CA 0.856 56.331 56.100 -1.041 0.000 0.996 83 R CB 0.177 30.246 30.300 -0.385 0.000 0.901 83 R HN 0.727 nan 8.270 nan 0.000 0.456 84 E N 1.180 121.290 120.200 -0.150 0.000 2.129 84 E HA 0.184 4.535 4.350 0.001 0.000 0.268 84 E C -1.236 175.405 176.600 0.069 0.000 0.900 84 E CA -0.433 55.990 56.400 0.038 0.000 0.755 84 E CB 2.121 32.011 29.700 0.318 0.000 1.117 84 E HN 0.080 nan 8.360 nan 0.000 0.410 85 T N 2.583 117.159 114.554 0.036 0.000 2.867 85 T HA 0.376 4.727 4.350 0.001 0.000 0.282 85 T C -0.335 174.453 174.700 0.146 0.000 1.000 85 T CA -0.614 61.525 62.100 0.064 0.000 1.042 85 T CB 0.548 69.426 68.868 0.018 0.000 0.973 85 T HN 0.167 nan 8.240 nan 0.000 0.465 86 F N 1.862 121.808 119.950 -0.007 0.000 2.410 86 F HA 0.496 5.023 4.527 0.000 0.000 0.348 86 F C 0.524 176.204 175.800 -0.201 0.000 1.106 86 F CA -1.786 56.104 58.000 -0.184 0.000 1.163 86 F CB 0.122 39.042 39.000 -0.134 0.000 1.129 86 F HN 0.558 nan 8.300 nan 0.000 0.516 87 c N 4.410 122.896 118.600 -0.189 0.000 3.080 87 c HA 0.812 5.382 4.570 0.001 0.000 0.307 87 c C -0.108 173.801 174.090 -0.302 0.000 1.311 87 c CA -1.151 55.073 56.329 -0.174 0.000 1.533 87 c CB 1.606 44.041 42.510 -0.125 0.000 1.970 87 c HN 0.715 nan 8.230 nan 0.000 0.467 88 I N -0.497 119.976 120.570 -0.161 0.000 2.646 88 I HA 0.736 4.907 4.170 0.001 0.000 0.299 88 I C 0.145 176.231 176.117 -0.050 0.000 1.036 88 I CA -0.235 60.986 61.300 -0.132 0.000 1.074 88 I CB 2.012 39.951 38.000 -0.101 0.000 1.258 88 I HN 0.747 nan 8.210 nan 0.000 0.430 89 T N 0.114 114.659 114.554 -0.016 0.000 2.910 89 T HA 0.256 4.606 4.350 0.001 0.000 0.293 89 T C 1.037 175.806 174.700 0.116 0.000 1.015 89 T CA 0.060 62.185 62.100 0.042 0.000 1.094 89 T CB 1.101 70.002 68.868 0.056 0.000 0.968 89 T HN 0.839 nan 8.240 nan 0.000 0.521 90 T N 0.427 115.076 114.554 0.158 0.000 3.100 90 T HA 0.232 4.583 4.350 0.001 0.000 0.253 90 T C 0.633 175.566 174.700 0.387 0.000 1.118 90 T CA -0.279 61.981 62.100 0.267 0.000 1.058 90 T CB -0.333 68.654 68.868 0.199 0.000 0.953 90 T HN 0.710 nan 8.240 nan 0.000 0.515 91 I N 1.232 122.006 120.570 0.340 0.000 2.378 91 I HA 0.575 4.746 4.170 0.001 0.000 0.291 91 I C -1.560 174.740 176.117 0.304 0.000 0.992 91 I CA -1.743 59.748 61.300 0.318 0.000 1.154 91 I CB 1.447 39.636 38.000 0.316 0.000 1.315 91 I HN 0.175 nan 8.210 nan 0.000 0.448 92 Y N 8.042 128.389 120.300 0.079 0.000 2.361 92 Y HA 0.444 4.995 4.550 0.001 0.000 0.337 92 Y C -0.968 174.948 175.900 0.026 0.000 0.965 92 Y CA -1.139 57.031 58.100 0.116 0.000 1.091 92 Y CB 1.125 39.771 38.460 0.310 0.000 1.182 92 Y HN 0.369 nan 8.280 nan 0.000 0.450 93 K N 5.326 125.526 120.400 -0.334 0.000 2.278 93 K HA 0.123 4.444 4.320 0.001 0.000 0.289 93 K C 0.874 177.064 176.600 -0.684 0.000 1.080 93 K CA 0.110 56.178 56.287 -0.366 0.000 0.934 93 K CB 0.663 33.042 32.500 -0.202 0.000 1.093 93 K HN 0.866 nan 8.250 nan 0.000 0.459 94 T N 1.202 115.472 114.554 -0.474 0.000 2.803 94 T HA -0.140 4.211 4.350 0.001 0.000 0.269 94 T C 1.297 175.858 174.700 -0.230 0.000 1.052 94 T CA 1.661 63.555 62.100 -0.344 0.000 1.136 94 T CB -0.188 68.628 68.868 -0.088 0.000 0.864 94 T HN 0.915 nan 8.240 nan 0.000 0.467 95 G N 1.187 109.881 108.800 -0.177 0.000 2.153 95 G HA2 -0.270 3.690 3.960 0.001 0.000 0.252 95 G HA3 -0.270 3.690 3.960 0.001 0.000 0.252 95 G C -0.017 174.850 174.900 -0.054 0.000 0.994 95 G CA 0.380 45.418 45.100 -0.103 0.000 0.698 95 G HN 0.561 nan 8.290 nan 0.000 0.521 96 Q N 0.356 120.129 119.800 -0.046 0.000 2.318 96 Q HA 0.460 4.801 4.340 0.001 0.000 0.222 96 Q C -1.555 174.445 176.000 0.001 0.000 1.003 96 Q CA -1.275 54.518 55.803 -0.016 0.000 0.936 96 Q CB 1.021 29.745 28.738 -0.022 0.000 1.204 96 Q HN 0.327 nan 8.270 nan 0.000 0.524 97 P HA 0.046 nan 4.420 nan 0.000 0.272 97 P C -1.143 176.182 177.300 0.042 0.000 1.230 97 P CA 0.063 63.176 63.100 0.022 0.000 0.788 97 P CB 0.655 32.366 31.700 0.019 0.000 0.949 98 A N 1.346 124.192 122.820 0.043 0.000 2.281 98 A HA 0.365 4.685 4.320 0.001 0.000 0.231 98 A C 1.077 178.699 177.584 0.064 0.000 1.317 98 A CA 0.045 52.129 52.037 0.078 0.000 0.959 98 A CB -1.307 17.744 19.000 0.086 0.000 0.900 98 A HN 0.736 nan 8.150 nan 0.000 0.497 99 A N 0.038 122.866 122.820 0.013 0.000 2.346 99 A HA 0.386 4.707 4.320 0.001 0.000 0.252 99 A C 0.261 177.714 177.584 -0.219 0.000 1.089 99 A CA -0.211 51.760 52.037 -0.110 0.000 0.797 99 A CB 0.182 19.064 19.000 -0.196 0.000 1.047 99 A HN 0.503 nan 8.150 nan 0.000 0.494 100 D N 0.073 120.307 120.400 -0.276 0.000 2.232 100 D HA 0.430 5.071 4.640 0.001 0.000 0.242 100 D C -1.121 174.979 176.300 -0.333 0.000 1.093 100 D CA -0.151 53.749 54.000 -0.167 0.000 0.845 100 D CB 0.423 41.230 40.800 0.011 0.000 1.124 100 D HN 0.550 nan 8.370 nan 0.000 0.467 101 H N 2.217 121.289 119.070 0.003 0.000 2.637 101 H HA 0.434 4.990 4.556 -0.000 0.000 0.363 101 H C -0.833 174.368 175.328 -0.211 0.000 1.131 101 H CA -0.729 55.228 56.048 -0.152 0.000 1.183 101 H CB 1.365 31.001 29.762 -0.210 0.000 1.637 101 H HN 0.376 nan 8.280 nan 0.000 0.531 102 Y N -0.714 119.309 120.300 -0.462 0.000 2.605 102 Y HA 0.698 5.248 4.550 0.000 0.000 0.343 102 Y C -1.797 173.570 175.900 -0.889 0.000 1.036 102 Y CA -1.659 56.053 58.100 -0.647 0.000 1.065 102 Y CB 1.229 39.147 38.460 -0.904 0.000 1.288 102 Y HN 0.512 nan 8.280 nan 0.000 0.481 103 Y N 0.647 120.891 120.300 -0.093 0.000 2.329 103 Y HA 0.598 5.147 4.550 -0.001 0.000 0.328 103 Y C -0.340 175.542 175.900 -0.029 0.000 0.992 103 Y CA -0.922 57.124 58.100 -0.090 0.000 1.151 103 Y CB 2.273 40.682 38.460 -0.084 0.000 1.150 103 Y HN 0.716 nan 8.280 nan 0.000 0.450 104 S N 3.182 118.942 115.700 0.100 0.000 2.646 104 S HA 0.364 4.834 4.470 0.001 0.000 0.276 104 S C 0.093 174.741 174.600 0.080 0.000 1.222 104 S CA -1.004 57.252 58.200 0.093 0.000 1.014 104 S CB 0.952 64.212 63.200 0.099 0.000 0.991 104 S HN 0.632 nan 8.310 nan 0.000 0.533 105 K N -1.069 119.370 120.400 0.065 0.000 3.341 105 K HA -0.128 4.192 4.320 0.001 0.000 0.305 105 K C 0.151 176.795 176.600 0.073 0.000 1.270 105 K CA 0.797 57.120 56.287 0.060 0.000 0.897 105 K CB -2.757 29.774 32.500 0.051 0.000 1.264 105 K HN 0.713 nan 8.250 nan 0.000 0.468 106 V N -2.458 117.512 119.914 0.094 0.000 3.336 106 V HA 0.706 4.827 4.120 0.001 0.000 0.304 106 V C 0.725 176.925 176.094 0.176 0.000 1.073 106 V CA -0.311 62.071 62.300 0.138 0.000 1.074 106 V CB 1.812 33.742 31.823 0.177 0.000 1.161 106 V HN 0.140 nan 8.190 nan 0.000 0.460 107 T N 1.004 115.682 114.554 0.206 0.000 2.906 107 T HA 0.764 5.115 4.350 0.001 0.000 0.295 107 T C -0.285 174.505 174.700 0.150 0.000 1.061 107 T CA 0.102 62.302 62.100 0.167 0.000 1.000 107 T CB 1.613 70.518 68.868 0.061 0.000 1.103 107 T HN 1.323 nan 8.240 nan 0.000 0.486 108 A N 2.103 124.968 122.820 0.075 0.000 2.310 108 A HA 0.855 5.176 4.320 0.001 0.000 0.299 108 A C 0.424 177.968 177.584 -0.068 0.000 1.147 108 A CA -0.395 51.483 52.037 -0.265 0.000 0.818 108 A CB 0.208 19.099 19.000 -0.182 0.000 1.096 108 A HN 1.007 nan 8.150 nan 0.000 0.495 109 T N -1.333 113.117 114.554 -0.173 0.000 2.739 109 T HA 0.635 4.985 4.350 0.001 0.000 0.303 109 T C -0.364 174.299 174.700 -0.062 0.000 1.389 109 T CA -0.947 61.177 62.100 0.040 0.000 1.001 109 T CB 0.689 69.543 68.868 -0.024 0.000 1.436 109 T HN 0.920 nan 8.240 nan 0.000 0.500 110 R N 0.751 121.277 120.500 0.042 0.000 3.146 110 R HA -0.107 4.234 4.340 0.001 0.000 0.250 110 R C -0.057 176.241 176.300 -0.003 0.000 0.912 110 R CA 0.086 56.212 56.100 0.044 0.000 0.633 110 R CB -1.865 28.491 30.300 0.092 0.000 1.180 110 R HN 0.590 nan 8.270 nan 0.000 0.464 111 L N 0.949 122.064 121.223 -0.179 0.000 2.479 111 L HA 0.324 4.664 4.340 0.001 0.000 0.270 111 L C 0.742 177.528 176.870 -0.141 0.000 1.236 111 L CA 0.350 55.038 54.840 -0.253 0.000 0.823 111 L CB 0.279 42.073 42.059 -0.442 0.000 1.098 111 L HN 0.391 nan 8.230 nan 0.000 0.500 112 L N 1.580 122.702 121.223 -0.168 0.000 2.614 112 L HA 0.680 5.021 4.340 0.001 0.000 0.264 112 L C -1.302 175.464 176.870 -0.174 0.000 0.940 112 L CA -0.216 54.486 54.840 -0.231 0.000 0.903 112 L CB 1.571 43.317 42.059 -0.521 0.000 1.306 112 L HN 0.722 nan 8.230 nan 0.000 0.410 113 A N 3.197 125.940 122.820 -0.128 0.000 2.401 113 A HA 0.848 5.168 4.320 0.001 0.000 0.310 113 A C -0.852 176.680 177.584 -0.088 0.000 1.075 113 A CA -0.165 51.821 52.037 -0.086 0.000 0.746 113 A CB 2.227 21.203 19.000 -0.039 0.000 1.277 113 A HN 0.696 nan 8.150 nan 0.000 0.425 114 S N -0.476 115.173 115.700 -0.084 0.000 2.721 114 S HA 0.679 5.150 4.470 0.001 0.000 0.296 114 S C 1.358 175.906 174.600 -0.087 0.000 1.093 114 S CA 0.459 58.606 58.200 -0.089 0.000 0.959 114 S CB 0.662 63.802 63.200 -0.100 0.000 1.301 114 S HN 1.093 nan 8.310 nan 0.000 0.550 115 T N 1.222 115.707 114.554 -0.114 0.000 3.139 115 T HA 0.207 4.557 4.350 0.001 0.000 0.226 115 T C 0.347 174.888 174.700 -0.265 0.000 1.010 115 T CA 0.236 62.254 62.100 -0.138 0.000 1.487 115 T CB -0.970 67.819 68.868 -0.131 0.000 1.204 115 T HN 0.511 nan 8.240 nan 0.000 0.437 116 N N 2.036 120.494 118.700 -0.403 0.000 3.331 116 N HA 0.562 5.302 4.740 0.001 0.000 0.303 116 N C -0.615 174.512 175.510 -0.639 0.000 1.326 116 N CA -0.052 52.460 53.050 -0.896 0.000 1.207 116 N CB 0.500 38.541 38.487 -0.743 0.000 1.477 116 N HN 0.366 nan 8.380 nan 0.000 0.541 117 S N -0.443 115.063 115.700 -0.324 0.000 3.341 117 S HA 0.485 4.955 4.470 0.001 0.000 0.326 117 S C -0.589 174.013 174.600 0.004 0.000 1.178 117 S CA -0.766 57.381 58.200 -0.089 0.000 1.002 117 S CB 1.012 64.153 63.200 -0.097 0.000 1.385 117 S HN 0.403 nan 8.310 nan 0.000 0.710 118 R N 0.445 120.899 120.500 -0.076 0.000 2.517 118 R HA 0.707 5.047 4.340 0.001 0.000 0.250 118 R C -0.946 175.304 176.300 -0.082 0.000 1.213 118 R CA -0.556 55.477 56.100 -0.113 0.000 1.146 118 R CB -0.144 30.012 30.300 -0.240 0.000 1.279 118 R HN 0.422 nan 8.270 nan 0.000 0.597 119 L N -0.358 120.839 121.223 -0.044 0.000 2.362 119 L HA 0.512 4.852 4.340 0.001 0.000 0.275 119 L C -1.440 175.426 176.870 -0.008 0.000 0.998 119 L CA -0.381 54.461 54.840 0.003 0.000 0.820 119 L CB 1.740 43.878 42.059 0.130 0.000 1.270 119 L HN 0.812 nan 8.230 nan 0.000 0.415 120 c N 2.893 121.472 118.600 -0.035 0.000 2.973 120 c HA 1.050 5.620 4.570 0.001 0.000 0.329 120 c C -0.048 174.052 174.090 0.017 0.000 1.327 120 c CA -0.235 56.115 56.329 0.035 0.000 1.632 120 c CB 1.486 44.063 42.510 0.112 0.000 2.098 120 c HN 1.171 nan 8.230 nan 0.000 0.469 121 A N 0.071 122.898 122.820 0.012 0.000 2.589 121 A HA 0.706 5.027 4.320 0.001 0.000 0.296 121 A C -1.677 175.661 177.584 -0.409 0.000 1.062 121 A CA -0.259 51.644 52.037 -0.224 0.000 0.686 121 A CB 0.788 19.518 19.000 -0.451 0.000 1.282 121 A HN 0.742 nan 8.150 nan 0.000 0.404 122 V N 2.004 121.608 119.914 -0.517 0.000 2.370 122 V HA 0.464 4.584 4.120 0.001 0.000 0.279 122 V C -0.810 174.890 176.094 -0.657 0.000 1.029 122 V CA -0.166 61.700 62.300 -0.723 0.000 0.870 122 V CB 0.675 31.972 31.823 -0.876 0.000 0.984 122 V HN 0.653 nan 8.190 nan 0.000 0.451 123 F N 3.803 123.558 119.950 -0.326 0.000 2.404 123 F HA 0.553 5.079 4.527 -0.001 0.000 0.345 123 F C 0.254 175.938 175.800 -0.193 0.000 1.110 123 F CA -0.366 57.521 58.000 -0.188 0.000 1.130 123 F CB 1.546 40.465 39.000 -0.134 0.000 1.129 123 F HN 0.162 nan 8.300 nan 0.000 0.500 124 V N 4.626 124.557 119.914 0.029 0.000 2.487 124 V HA 0.487 4.607 4.120 0.001 0.000 0.298 124 V C -0.322 175.793 176.094 0.035 0.000 1.028 124 V CA -0.987 61.310 62.300 -0.005 0.000 0.860 124 V CB 1.863 33.665 31.823 -0.035 0.000 0.991 124 V HN 0.683 nan 8.190 nan 0.000 0.427 125 R N 3.142 123.659 120.500 0.027 0.000 2.514 125 R HA 0.380 4.720 4.340 0.001 0.000 0.301 125 R C -0.380 175.934 176.300 0.023 0.000 0.962 125 R CA -0.513 55.609 56.100 0.036 0.000 0.882 125 R CB 1.048 31.374 30.300 0.045 0.000 1.143 125 R HN 0.978 nan 8.270 nan 0.000 0.452 126 D N 3.092 123.505 120.400 0.022 0.000 2.903 126 D HA -0.232 4.408 4.640 0.001 0.000 0.210 126 D C 0.821 177.129 176.300 0.013 0.000 1.263 126 D CA 1.432 55.442 54.000 0.016 0.000 0.661 126 D CB -1.198 39.612 40.800 0.018 0.000 0.936 126 D HN 0.931 nan 8.370 nan 0.000 0.392 127 G N 0.397 109.202 108.800 0.009 0.000 2.900 127 G HA2 -0.397 3.564 3.960 0.001 0.000 0.223 127 G HA3 -0.397 3.564 3.960 0.001 0.000 0.223 127 G C 0.291 175.196 174.900 0.008 0.000 1.293 127 G CA 0.407 45.512 45.100 0.008 0.000 0.792 127 G HN 1.057 nan 8.290 nan 0.000 0.527 128 Q N 1.121 120.929 119.800 0.012 0.000 2.349 128 Q HA 0.542 4.883 4.340 0.001 0.000 0.287 128 Q C -0.481 175.519 176.000 -0.000 0.000 1.044 128 Q CA 0.756 56.567 55.803 0.014 0.000 0.918 128 Q CB 0.705 29.454 28.738 0.019 0.000 1.242 128 Q HN 0.259 nan 8.270 nan 0.000 0.405 129 S N 2.998 118.701 115.700 0.005 0.000 2.473 129 S HA 0.132 4.602 4.470 0.001 0.000 0.312 129 S C 1.044 175.610 174.600 -0.056 0.000 1.087 129 S CA -0.707 57.462 58.200 -0.052 0.000 1.077 129 S CB 0.848 64.061 63.200 0.022 0.000 1.065 129 S HN 0.547 nan 8.310 nan 0.000 0.510 130 V N 3.734 123.600 119.914 -0.080 0.000 2.223 130 V HA 0.059 4.180 4.120 0.001 0.000 0.244 130 V C 0.945 176.902 176.094 -0.228 0.000 1.045 130 V CA 1.478 63.717 62.300 -0.102 0.000 1.000 130 V CB -0.279 31.509 31.823 -0.059 0.000 0.635 130 V HN 0.741 nan 8.190 nan 0.000 0.445 131 I N -2.050 118.337 120.570 -0.306 0.000 3.102 131 I HA 0.661 4.832 4.170 0.001 0.000 0.310 131 I C -0.345 175.581 176.117 -0.317 0.000 1.246 131 I CA -0.505 60.576 61.300 -0.365 0.000 0.979 131 I CB 2.195 39.796 38.000 -0.665 0.000 1.267 131 I HN 0.239 nan 8.210 nan 0.000 0.451 132 G N 2.685 111.320 108.800 -0.275 0.000 2.420 132 G HA2 0.813 4.774 3.960 0.001 0.000 0.331 132 G HA3 0.813 4.774 3.960 0.001 0.000 0.331 132 G C -1.588 173.366 174.900 0.090 0.000 1.168 132 G CA -0.387 44.578 45.100 -0.224 0.000 0.936 132 G HN 0.826 nan 8.290 nan 0.000 0.479 133 A N 0.113 123.072 122.820 0.231 0.000 2.515 133 A HA 0.750 5.071 4.320 0.001 0.000 0.298 133 A C -0.627 177.102 177.584 0.242 0.000 1.059 133 A CA -0.526 51.694 52.037 0.306 0.000 0.698 133 A CB 1.209 20.464 19.000 0.426 0.000 1.289 133 A HN 1.004 nan 8.150 nan 0.000 0.404 134 c N 0.162 118.876 118.600 0.191 0.000 2.973 134 c HA 1.037 5.607 4.570 0.001 0.000 0.329 134 c C 0.210 174.339 174.090 0.064 0.000 1.327 134 c CA 0.197 56.546 56.329 0.034 0.000 1.632 134 c CB 1.773 44.116 42.510 -0.278 0.000 2.098 134 c HN 1.631 nan 8.230 nan 0.000 0.469 135 A N 0.994 123.842 122.820 0.047 0.000 2.512 135 A HA 0.747 5.067 4.320 0.001 0.000 0.294 135 A C -0.881 176.768 177.584 0.107 0.000 1.054 135 A CA -0.044 52.096 52.037 0.171 0.000 0.756 135 A CB 1.208 20.389 19.000 0.301 0.000 1.293 135 A HN 1.212 nan 8.150 nan 0.000 0.395 136 S N 3.277 118.970 115.700 -0.013 0.000 2.548 136 S HA 0.846 5.316 4.470 0.001 0.000 0.286 136 S C -2.602 171.730 174.600 -0.447 0.000 1.098 136 S CA -1.210 56.806 58.200 -0.308 0.000 0.930 136 S CB 2.211 65.348 63.200 -0.104 0.000 1.070 136 S HN 0.452 nan 8.310 nan 0.000 0.480 137 P HA 0.208 nan 4.420 nan 0.000 0.262 137 P C -0.086 176.832 177.300 -0.638 0.000 1.304 137 P CA 0.104 62.781 63.100 -0.705 0.000 0.859 137 P CB -0.188 30.955 31.700 -0.929 0.000 1.310 138 Y N 1.335 121.543 120.300 -0.152 0.000 2.464 138 Y HA 0.184 4.738 4.550 0.007 0.000 0.288 138 Y C 1.317 177.201 175.900 -0.027 0.000 1.133 138 Y CA 0.136 58.189 58.100 -0.079 0.000 1.223 138 Y CB 0.220 38.625 38.460 -0.091 0.000 1.187 138 Y HN 0.052 nan 8.280 nan 0.000 0.539 139 E N -1.159 119.125 120.200 0.141 0.000 2.433 139 E HA 0.623 4.974 4.350 0.001 0.000 0.278 139 E C -0.434 176.250 176.600 0.140 0.000 0.976 139 E CA -0.894 55.580 56.400 0.122 0.000 0.793 139 E CB 2.423 32.200 29.700 0.129 0.000 1.311 139 E HN 0.156 nan 8.360 nan 0.000 0.460 140 G N 0.299 109.191 108.800 0.153 0.000 2.423 140 G HA2 -0.141 3.819 3.960 0.001 0.000 0.684 140 G HA3 -0.141 3.819 3.960 0.001 0.000 0.684 140 G C -0.143 174.839 174.900 0.136 0.000 1.309 140 G CA -0.147 45.081 45.100 0.214 0.000 0.950 140 G HN 0.706 nan 8.290 nan 0.000 0.587 141 R N -0.756 119.833 120.500 0.147 0.000 2.055 141 R HA 0.066 4.406 4.340 0.001 0.000 0.228 141 R C 1.778 177.943 176.300 -0.224 0.000 1.143 141 R CA 1.939 57.982 56.100 -0.095 0.000 0.945 141 R CB -0.352 29.819 30.300 -0.216 0.000 0.841 141 R HN 0.594 nan 8.270 nan 0.000 0.429 142 Y N 1.526 121.887 120.300 0.101 0.000 2.487 142 Y HA 0.119 4.674 4.550 0.008 0.000 0.339 142 Y C 1.813 177.771 175.900 0.096 0.000 1.191 142 Y CA 0.052 58.208 58.100 0.093 0.000 1.279 142 Y CB -0.579 37.945 38.460 0.107 0.000 1.122 142 Y HN 0.168 nan 8.280 nan 0.000 0.500 143 R N 0.927 121.510 120.500 0.137 0.000 2.140 143 R HA -0.250 4.090 4.340 0.001 0.000 0.250 143 R C 0.878 177.236 176.300 0.096 0.000 1.150 143 R CA 2.427 58.585 56.100 0.097 0.000 0.966 143 R CB -0.160 30.167 30.300 0.045 0.000 0.869 143 R HN 0.366 nan 8.270 nan 0.000 0.445 144 D N -0.225 120.220 120.400 0.074 0.000 2.317 144 D HA -0.065 4.576 4.640 0.001 0.000 0.211 144 D C 1.586 177.942 176.300 0.093 0.000 0.966 144 D CA 0.785 54.825 54.000 0.067 0.000 0.876 144 D CB 0.057 40.875 40.800 0.030 0.000 0.927 144 D HN 0.415 nan 8.370 nan 0.000 0.519 145 M N -0.295 119.387 119.600 0.137 0.000 2.618 145 M HA -0.038 4.443 4.480 0.001 0.000 0.240 145 M C 1.652 178.017 176.300 0.109 0.000 1.123 145 M CA 0.060 55.435 55.300 0.125 0.000 1.060 145 M CB 0.030 32.734 32.600 0.174 0.000 1.535 145 M HN -0.008 nan 8.290 nan 0.000 0.507 146 Y N 1.676 122.000 120.300 0.039 0.000 2.070 146 Y HA -0.324 4.221 4.550 -0.008 0.000 0.280 146 Y C 1.843 177.745 175.900 0.003 0.000 1.148 146 Y CA 2.394 60.503 58.100 0.015 0.000 1.125 146 Y CB -0.445 37.997 38.460 -0.029 0.000 0.975 146 Y HN 0.248 nan 8.280 nan 0.000 0.492 147 D N -0.268 120.010 120.400 -0.203 0.000 2.311 147 D HA -0.160 4.481 4.640 0.001 0.000 0.212 147 D C 1.857 178.019 176.300 -0.230 0.000 0.972 147 D CA 1.262 55.097 54.000 -0.276 0.000 0.887 147 D CB -0.185 40.577 40.800 -0.063 0.000 0.915 147 D HN 0.498 nan 8.370 nan 0.000 0.497 148 A N -0.731 121.997 122.820 -0.153 0.000 1.924 148 A HA 0.143 4.463 4.320 0.001 0.000 0.211 148 A C 2.166 179.691 177.584 -0.099 0.000 1.198 148 A CA 0.138 52.118 52.037 -0.094 0.000 0.657 148 A CB -0.462 18.515 19.000 -0.039 0.000 0.852 148 A HN 0.247 nan 8.150 nan 0.000 0.454 149 L N 0.427 121.590 121.223 -0.101 0.000 2.017 149 L HA -0.247 4.094 4.340 0.001 0.000 0.208 149 L C 2.805 179.627 176.870 -0.080 0.000 1.073 149 L CA 1.977 56.786 54.840 -0.051 0.000 0.745 149 L CB -0.632 41.432 42.059 0.008 0.000 0.894 149 L HN 0.557 nan 8.230 nan 0.000 0.432 150 R N 0.535 120.883 120.500 -0.255 0.000 2.119 150 R HA -0.233 4.108 4.340 0.001 0.000 0.246 150 R C 2.216 178.480 176.300 -0.060 0.000 1.146 150 R CA 1.730 57.695 56.100 -0.225 0.000 0.962 150 R CB -0.720 29.249 30.300 -0.553 0.000 0.863 150 R HN 0.281 nan 8.270 nan 0.000 0.442 151 R N -0.018 120.428 120.500 -0.089 0.000 2.120 151 R HA -0.060 4.280 4.340 0.001 0.000 0.234 151 R C 2.044 178.389 176.300 0.075 0.000 1.123 151 R CA 1.228 57.316 56.100 -0.018 0.000 0.975 151 R CB -0.279 29.988 30.300 -0.055 0.000 0.866 151 R HN 0.209 nan 8.270 nan 0.000 0.446 152 L N 0.064 121.326 121.223 0.064 0.000 2.354 152 L HA 0.047 4.388 4.340 0.001 0.000 0.212 152 L C 1.725 178.677 176.870 0.137 0.000 1.091 152 L CA 1.004 55.900 54.840 0.093 0.000 0.828 152 L CB -0.224 41.873 42.059 0.063 0.000 0.973 152 L HN 0.067 nan 8.230 nan 0.000 0.461 153 L N -1.094 120.213 121.223 0.139 0.000 2.027 153 L HA -0.213 4.128 4.340 0.001 0.000 0.206 153 L C 2.355 179.330 176.870 0.175 0.000 1.074 153 L CA 1.928 56.867 54.840 0.165 0.000 0.745 153 L CB -1.168 40.971 42.059 0.134 0.000 0.898 153 L HN 0.419 nan 8.230 nan 0.000 0.433 154 Y N -1.080 119.262 120.300 0.070 0.000 2.207 154 Y HA -0.280 4.271 4.550 0.001 0.000 0.287 154 Y C 2.569 178.544 175.900 0.127 0.000 1.156 154 Y CA 2.146 60.306 58.100 0.100 0.000 1.182 154 Y CB -0.113 38.377 38.460 0.050 0.000 0.979 154 Y HN 0.234 nan 8.280 nan 0.000 0.521 155 M N 0.428 120.184 119.600 0.261 0.000 2.098 155 M HA -0.109 4.372 4.480 0.001 0.000 0.262 155 M C 2.262 178.608 176.300 0.076 0.000 1.072 155 M CA 1.992 57.394 55.300 0.170 0.000 1.133 155 M CB -0.814 31.877 32.600 0.151 0.000 1.344 155 M HN 0.497 nan 8.290 nan 0.000 0.414 156 I N -2.075 118.557 120.570 0.103 0.000 2.394 156 I HA -0.265 3.905 4.170 0.001 0.000 0.251 156 I C 2.417 178.573 176.117 0.065 0.000 1.136 156 I CA 1.391 62.746 61.300 0.091 0.000 1.425 156 I CB -1.254 36.832 38.000 0.143 0.000 1.079 156 I HN 0.180 nan 8.210 nan 0.000 0.425 157 Y N 2.094 122.354 120.300 -0.067 0.000 2.133 157 Y HA -0.115 4.436 4.550 0.002 0.000 0.287 157 Y C 2.567 178.370 175.900 -0.162 0.000 1.134 157 Y CA 1.640 59.660 58.100 -0.134 0.000 1.133 157 Y CB -0.195 38.146 38.460 -0.197 0.000 0.987 157 Y HN 0.016 nan 8.280 nan 0.000 0.502 158 M N 0.592 120.026 119.600 -0.276 0.000 2.632 158 M HA -0.021 4.459 4.480 0.001 0.000 0.256 158 M C 0.379 176.557 176.300 -0.203 0.000 1.080 158 M CA 0.976 56.084 55.300 -0.320 0.000 1.084 158 M CB -1.354 31.087 32.600 -0.266 0.000 1.439 158 M HN 0.370 nan 8.290 nan 0.000 0.509 159 S N -2.427 113.186 115.700 -0.145 0.000 2.627 159 S HA 0.678 5.148 4.470 0.001 0.000 0.283 159 S C 0.893 175.445 174.600 -0.079 0.000 1.127 159 S CA -0.464 57.683 58.200 -0.088 0.000 0.863 159 S CB 1.446 64.626 63.200 -0.034 0.000 1.121 159 S HN 0.234 nan 8.310 nan 0.000 0.479 160 G N 1.093 109.859 108.800 -0.057 0.000 2.628 160 G HA2 -0.068 3.892 3.960 0.001 0.000 0.217 160 G HA3 -0.068 3.892 3.960 0.001 0.000 0.217 160 G C 0.574 175.468 174.900 -0.010 0.000 1.240 160 G CA 0.668 45.745 45.100 -0.039 0.000 0.792 160 G HN 1.094 nan 8.290 nan 0.000 0.593 161 L N 0.540 121.766 121.223 0.005 0.000 4.266 161 L HA -0.153 4.188 4.340 0.001 0.000 0.561 161 L C 1.195 178.094 176.870 0.047 0.000 0.996 161 L CA -0.114 54.741 54.840 0.026 0.000 0.786 161 L CB -1.500 40.577 42.059 0.031 0.000 0.591 161 L HN 0.500 nan 8.230 nan 0.000 0.996 162 A N 4.000 126.846 122.820 0.044 0.000 2.346 162 A HA 0.754 5.074 4.320 0.001 0.000 0.255 162 A C 0.274 177.898 177.584 0.066 0.000 1.113 162 A CA -0.069 52.003 52.037 0.059 0.000 0.798 162 A CB 1.238 20.265 19.000 0.045 0.000 1.073 162 A HN 0.513 nan 8.150 nan 0.000 0.502 163 V N -0.810 119.146 119.914 0.071 0.000 3.282 163 V HA 0.505 4.625 4.120 0.001 0.000 0.295 163 V C -0.784 175.327 176.094 0.027 0.000 1.451 163 V CA -0.715 61.617 62.300 0.054 0.000 1.062 163 V CB 2.311 34.184 31.823 0.083 0.000 1.128 163 V HN 1.125 nan 8.190 nan 0.000 0.456 164 R N 1.454 121.957 120.500 0.005 0.000 2.393 164 R HA 0.801 5.141 4.340 0.001 0.000 0.315 164 R C -1.746 174.511 176.300 -0.071 0.000 0.952 164 R CA -0.259 55.830 56.100 -0.018 0.000 0.842 164 R CB 1.801 32.083 30.300 -0.030 0.000 1.163 164 R HN 0.574 nan 8.270 nan 0.000 0.450 165 V N 4.884 124.712 119.914 -0.144 0.000 2.532 165 V HA 0.403 4.524 4.120 0.001 0.000 0.295 165 V C -0.928 175.088 176.094 -0.130 0.000 1.041 165 V CA -0.455 61.711 62.300 -0.224 0.000 0.926 165 V CB 1.565 32.977 31.823 -0.686 0.000 0.992 165 V HN 0.867 nan 8.190 nan 0.000 0.457 166 H N 4.671 123.726 119.070 -0.026 0.000 2.504 166 H HA 0.553 5.110 4.556 0.001 0.000 0.322 166 H C -0.756 174.595 175.328 0.038 0.000 1.055 166 H CA -0.221 55.849 56.048 0.037 0.000 1.231 166 H CB 1.917 31.667 29.762 -0.020 0.000 1.417 166 H HN 0.518 nan 8.280 nan 0.000 0.472 167 V N 2.879 122.903 119.914 0.184 0.000 2.680 167 V HA 0.196 4.316 4.120 0.001 0.000 0.309 167 V C -0.214 175.970 176.094 0.151 0.000 1.052 167 V CA -0.540 61.868 62.300 0.179 0.000 0.908 167 V CB 2.252 34.261 31.823 0.310 0.000 1.001 167 V HN 0.758 nan 8.190 nan 0.000 0.431 168 S N 5.473 121.204 115.700 0.051 0.000 2.466 168 S HA 0.340 4.810 4.470 0.001 0.000 0.313 168 S C 0.781 175.334 174.600 -0.078 0.000 1.078 168 S CA -0.565 57.655 58.200 0.035 0.000 1.115 168 S CB 0.259 63.413 63.200 -0.077 0.000 1.006 168 S HN 0.766 nan 8.310 nan 0.000 0.487 169 K N 2.990 123.206 120.400 -0.307 0.000 2.664 169 K HA -0.103 4.218 4.320 0.001 0.000 0.193 169 K C 1.481 177.910 176.600 -0.285 0.000 1.028 169 K CA 0.366 56.168 56.287 -0.809 0.000 1.005 169 K CB 0.064 31.928 32.500 -1.061 0.000 0.815 169 K HN 0.744 nan 8.250 nan 0.000 0.496 170 E N 2.140 122.297 120.200 -0.072 0.000 2.023 170 E HA -0.175 4.175 4.350 0.001 0.000 0.196 170 E C 0.168 176.753 176.600 -0.025 0.000 1.003 170 E CA 1.184 57.587 56.400 0.005 0.000 0.809 170 E CB 0.290 30.056 29.700 0.111 0.000 0.755 170 E HN 0.422 nan 8.360 nan 0.000 0.449 171 E N 0.442 120.632 120.200 -0.016 0.000 2.199 171 E HA 0.250 4.601 4.350 0.001 0.000 0.269 171 E C -0.910 175.578 176.600 -0.187 0.000 0.899 171 E CA -0.762 55.554 56.400 -0.139 0.000 0.772 171 E CB 1.680 31.264 29.700 -0.195 0.000 1.155 171 E HN 0.011 nan 8.360 nan 0.000 0.408 172 Q N 2.574 122.250 119.800 -0.206 0.000 2.282 172 Q HA 0.328 4.668 4.340 0.001 0.000 0.260 172 Q C -1.852 173.804 176.000 -0.574 0.000 0.964 172 Q CA -0.604 55.064 55.803 -0.225 0.000 0.880 172 Q CB 1.086 29.847 28.738 0.037 0.000 1.286 172 Q HN 0.578 nan 8.270 nan 0.000 0.445 173 Y N 2.157 122.287 120.300 -0.282 0.000 2.468 173 Y HA 0.340 4.889 4.550 -0.002 0.000 0.342 173 Y C -0.765 174.829 175.900 -0.511 0.000 1.021 173 Y CA -0.650 57.307 58.100 -0.238 0.000 1.079 173 Y CB 1.323 39.762 38.460 -0.034 0.000 1.226 173 Y HN 0.639 nan 8.280 nan 0.000 0.460 174 Y N -0.052 120.388 120.300 0.234 0.000 2.716 174 Y HA 0.182 4.732 4.550 0.001 0.000 0.260 174 Y C 0.692 176.657 175.900 0.109 0.000 1.141 174 Y CA -0.846 57.326 58.100 0.120 0.000 1.168 174 Y CB -0.005 38.483 38.460 0.045 0.000 1.189 174 Y HN 0.621 nan 8.280 nan 0.000 0.549 175 D N -0.140 120.380 120.400 0.200 0.000 2.092 175 D HA -0.193 4.447 4.640 0.001 0.000 0.193 175 D C -0.017 176.305 176.300 0.037 0.000 0.994 175 D CA 1.646 55.688 54.000 0.070 0.000 0.828 175 D CB -0.199 40.575 40.800 -0.042 0.000 0.963 175 D HN 0.173 nan 8.370 nan 0.000 0.450 176 Y N 1.741 122.074 120.300 0.054 0.000 2.511 176 Y HA 0.086 4.636 4.550 0.000 0.000 0.332 176 Y C 0.965 176.846 175.900 -0.031 0.000 1.177 176 Y CA -0.399 57.716 58.100 0.026 0.000 1.422 176 Y CB 0.229 38.754 38.460 0.107 0.000 1.271 176 Y HN -0.027 nan 8.280 nan 0.000 0.550 177 E N 2.488 122.733 120.200 0.076 0.000 2.283 177 E HA 0.118 4.468 4.350 0.001 0.000 0.278 177 E C -0.895 175.704 176.600 -0.003 0.000 1.027 177 E CA -0.654 55.743 56.400 -0.005 0.000 0.843 177 E CB 0.882 30.503 29.700 -0.132 0.000 1.062 177 E HN 0.599 nan 8.360 nan 0.000 0.401 178 D N 0.547 120.936 120.400 -0.019 0.000 3.278 178 D HA -0.148 4.492 4.640 0.001 0.000 0.233 178 D C -0.839 175.380 176.300 -0.135 0.000 1.149 178 D CA 1.148 55.121 54.000 -0.045 0.000 0.957 178 D CB -1.181 39.617 40.800 -0.003 0.000 0.913 178 D HN 0.667 nan 8.370 nan 0.000 0.409 179 A N 0.796 123.467 122.820 -0.249 0.000 2.320 179 A HA 0.775 5.095 4.320 0.001 0.000 0.334 179 A C 1.095 178.388 177.584 -0.484 0.000 1.147 179 A CA -0.098 51.587 52.037 -0.586 0.000 0.820 179 A CB 1.114 19.510 19.000 -1.006 0.000 1.218 179 A HN 0.309 nan 8.150 nan 0.000 0.482 180 T N -1.176 113.057 114.554 -0.534 0.000 3.228 180 T HA 0.498 4.848 4.350 0.001 0.000 0.278 180 T C -0.344 174.265 174.700 -0.152 0.000 1.014 180 T CA -0.139 61.818 62.100 -0.238 0.000 0.904 180 T CB -1.123 67.688 68.868 -0.096 0.000 1.110 180 T HN 0.845 nan 8.240 nan 0.000 0.541 181 F N -0.538 119.350 119.950 -0.103 0.000 2.643 181 F HA 0.775 5.302 4.527 -0.000 0.000 0.314 181 F C -0.973 174.720 175.800 -0.179 0.000 1.096 181 F CA -1.592 56.323 58.000 -0.141 0.000 0.953 181 F CB 1.302 40.195 39.000 -0.178 0.000 1.345 181 F HN -0.156 nan 8.300 nan 0.000 0.468 182 Q N 0.639 120.494 119.800 0.092 0.000 2.257 182 Q HA 0.616 4.957 4.340 0.001 0.000 0.262 182 Q C -0.799 175.032 176.000 -0.282 0.000 0.997 182 Q CA -1.035 54.658 55.803 -0.183 0.000 0.873 182 Q CB 2.320 30.860 28.738 -0.331 0.000 1.312 182 Q HN 0.862 nan 8.270 nan 0.000 0.450 183 T N -0.915 113.374 114.554 -0.442 0.000 2.841 183 T HA 0.672 5.022 4.350 0.001 0.000 0.283 183 T C -1.165 173.286 174.700 -0.414 0.000 1.000 183 T CA -0.348 61.583 62.100 -0.281 0.000 0.977 183 T CB 0.652 69.581 68.868 0.102 0.000 0.979 183 T HN 0.462 nan 8.240 nan 0.000 0.446 184 Y N 0.874 121.281 120.300 0.178 0.000 2.698 184 Y HA 0.732 5.282 4.550 -0.001 0.000 0.332 184 Y C 0.555 176.664 175.900 0.348 0.000 1.119 184 Y CA -1.581 56.617 58.100 0.163 0.000 1.109 184 Y CB 1.003 39.500 38.460 0.062 0.000 1.308 184 Y HN 0.987 nan 8.280 nan 0.000 0.499 185 A N 1.277 124.408 122.820 0.517 0.000 2.492 185 A HA 0.403 4.724 4.320 0.001 0.000 0.254 185 A C -0.737 176.959 177.584 0.186 0.000 1.091 185 A CA -0.215 52.085 52.037 0.439 0.000 0.768 185 A CB -0.439 18.776 19.000 0.358 0.000 1.028 185 A HN 0.627 nan 8.150 nan 0.000 0.498 186 L N 3.725 125.046 121.223 0.163 0.000 2.319 186 L HA 0.479 4.819 4.340 0.001 0.000 0.280 186 L C 1.233 178.084 176.870 -0.031 0.000 1.099 186 L CA 1.247 56.142 54.840 0.092 0.000 0.828 186 L CB 1.097 43.244 42.059 0.147 0.000 1.150 186 L HN 0.800 nan 8.230 nan 0.000 0.442 187 T N 0.435 114.933 114.554 -0.093 0.000 2.958 187 T HA 0.555 4.906 4.350 0.001 0.000 0.256 187 T C 0.500 175.172 174.700 -0.047 0.000 0.983 187 T CA 0.217 62.209 62.100 -0.179 0.000 0.924 187 T CB 0.241 68.899 68.868 -0.350 0.000 1.136 187 T HN 0.821 nan 8.240 nan 0.000 0.506 188 G N 0.638 109.452 108.800 0.024 0.000 2.702 188 G HA2 0.616 4.576 3.960 0.001 0.000 0.296 188 G HA3 0.616 4.576 3.960 0.001 0.000 0.296 188 G C -1.914 173.036 174.900 0.085 0.000 1.463 188 G CA -0.877 44.236 45.100 0.022 0.000 0.890 188 G HN 0.332 nan 8.290 nan 0.000 0.534 189 I N 0.538 121.140 120.570 0.052 0.000 2.647 189 I HA 0.581 4.752 4.170 0.001 0.000 0.295 189 I C -0.509 175.639 176.117 0.052 0.000 1.078 189 I CA -0.959 60.374 61.300 0.056 0.000 1.048 189 I CB 2.611 40.644 38.000 0.054 0.000 1.239 189 I HN 0.375 nan 8.210 nan 0.000 0.421 190 S N 5.791 121.525 115.700 0.056 0.000 2.775 190 S HA 0.399 4.869 4.470 0.001 0.000 0.277 190 S C -0.589 174.027 174.600 0.028 0.000 1.156 190 S CA -0.566 57.654 58.200 0.032 0.000 1.081 190 S CB 1.119 64.338 63.200 0.032 0.000 1.054 190 S HN 0.312 nan 8.310 nan 0.000 0.482 191 L N 2.391 123.630 121.223 0.027 0.000 2.578 191 L HA 0.024 4.364 4.340 0.001 0.000 0.279 191 L C 0.619 177.502 176.870 0.021 0.000 1.227 191 L CA 0.311 55.169 54.840 0.029 0.000 0.900 191 L CB -0.310 41.765 42.059 0.027 0.000 1.144 191 L HN 0.716 nan 8.230 nan 0.000 0.496 192 c N 3.578 122.192 118.600 0.024 0.000 2.597 192 c HA 0.088 4.659 4.570 0.001 0.000 0.412 192 c C 0.896 174.994 174.090 0.013 0.000 1.348 192 c CA -0.262 56.079 56.329 0.019 0.000 1.769 192 c CB -1.103 41.422 42.510 0.025 0.000 2.641 192 c HN 0.859 nan 8.230 nan 0.000 0.612 193 N N 2.234 120.939 118.700 0.008 0.000 2.629 193 N HA 0.257 4.997 4.740 0.001 0.000 0.277 193 N C -2.242 173.270 175.510 0.003 0.000 1.188 193 N CA -0.854 52.199 53.050 0.004 0.000 0.835 193 N CB 1.491 39.978 38.487 -0.000 0.000 1.420 193 N HN 0.224 nan 8.380 nan 0.000 0.542 194 P HA -0.173 nan 4.420 nan 0.000 0.212 194 P C 1.123 178.425 177.300 0.003 0.000 1.178 194 P CA 1.613 64.717 63.100 0.006 0.000 0.915 194 P CB 0.212 31.916 31.700 0.007 0.000 0.788 195 A N 0.045 122.866 122.820 0.002 0.000 1.940 195 A HA -0.256 4.064 4.320 0.001 0.000 0.221 195 A C 2.191 179.773 177.584 -0.003 0.000 1.190 195 A CA 2.590 54.627 52.037 -0.000 0.000 0.647 195 A CB -1.840 17.160 19.000 -0.000 0.000 0.821 195 A HN 0.258 nan 8.150 nan 0.000 0.457 196 A N -0.583 122.234 122.820 -0.005 0.000 2.276 196 A HA 0.386 4.707 4.320 0.001 0.000 0.212 196 A C 1.278 178.855 177.584 -0.011 0.000 1.230 196 A CA 1.295 53.327 52.037 -0.009 0.000 0.844 196 A CB -1.120 17.873 19.000 -0.012 0.000 0.860 196 A HN 1.972 nan 8.150 nan 0.000 0.486 197 S N -1.413 114.283 115.700 -0.006 0.000 3.533 197 S HA -0.218 4.252 4.470 0.001 0.000 0.347 197 S C 0.861 175.455 174.600 -0.009 0.000 1.101 197 S CA 1.163 59.361 58.200 -0.004 0.000 1.009 197 S CB -2.803 60.394 63.200 -0.005 0.000 0.916 197 S HN 0.635 nan 8.310 nan 0.000 0.496 198 I N -0.807 119.757 120.570 -0.010 0.000 2.296 198 I HA 0.135 4.306 4.170 0.001 0.000 0.242 198 I C 1.965 178.082 176.117 -0.001 0.000 1.087 198 I CA 0.357 61.646 61.300 -0.019 0.000 1.393 198 I CB -1.724 36.263 38.000 -0.020 0.000 1.093 198 I HN 0.596 nan 8.210 nan 0.000 0.421 199 c N 0.000 118.607 118.600 0.012 0.000 2.653 199 c HA 0.000 4.570 4.570 0.001 0.000 0.325 199 c CA 0.000 56.345 56.329 0.027 0.000 1.963 199 c CB 0.000 42.527 42.510 0.028 0.000 2.134 199 c HN 0.000 nan 8.230 nan 0.000 0.568