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 1mju_1_H DATA FIRST_RESID 2 DATA SEQUENCE VQLQQPGAEL VKPGASVKLS cKASGYTFTN YWINWVKQRP GQGLEWIGNI DATA SEQUENCE PGSSYTHYNE KFKNKATLTV DTSSSTAYMQ LTSDDSAVYY cANKLGWFXP DATA SEQUENCE YWGQGTLVTV SAAKTTAPSV YPLAPVCXXX XXXXXSVTLG cLVKGYFPEP DATA SEQUENCE VTLXXTWXXX NSGSLSSGXV HTFPAVLQSX XDLYTLSSSV TVTSSXTWPX DATA SEQUENCE SQSITXcNVA HPASSTKVDK KIXXEPRGP 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 175.974 176.094 -0.199 0.000 1.182 2 V CA 0.000 62.090 62.300 -0.350 0.000 1.235 2 V CB 0.000 31.173 31.823 -1.083 0.000 1.184 3 Q N 4.201 123.975 119.800 -0.042 0.000 2.379 3 Q HA 0.776 5.283 4.340 0.278 0.000 0.278 3 Q C -1.690 174.342 176.000 0.054 0.000 1.068 3 Q CA -0.811 55.002 55.803 0.018 0.000 0.816 3 Q CB 3.504 32.252 28.738 0.016 0.000 1.387 3 Q HN 0.651 nan 8.270 nan 0.000 0.413 4 L N 2.181 123.439 121.223 0.059 0.000 2.372 4 L HA 0.402 4.908 4.340 0.278 0.000 0.274 4 L C -0.798 176.091 176.870 0.031 0.000 0.988 4 L CA -0.804 54.062 54.840 0.043 0.000 0.833 4 L CB 1.800 43.883 42.059 0.040 0.000 1.236 4 L HN 0.362 nan 8.230 nan 0.000 0.410 5 Q N 3.958 123.759 119.800 0.001 0.000 2.347 5 Q HA 0.444 4.951 4.340 0.278 0.000 0.262 5 Q C -0.996 175.006 176.000 0.002 0.000 0.980 5 Q CA -0.204 55.602 55.803 0.003 0.000 0.867 5 Q CB 2.531 31.262 28.738 -0.013 0.000 1.242 5 Q HN 0.560 nan 8.270 nan 0.000 0.453 6 Q N 2.661 122.477 119.800 0.027 0.000 2.342 6 Q HA 0.524 5.031 4.340 0.278 0.000 0.267 6 Q C -2.261 173.760 176.000 0.035 0.000 1.038 6 Q CA -2.021 53.808 55.803 0.044 0.000 0.832 6 Q CB 1.806 30.587 28.738 0.071 0.000 1.323 6 Q HN 0.289 nan 8.270 nan 0.000 0.448 7 P HA -0.003 nan 4.420 nan 0.000 0.269 7 P C 0.452 177.756 177.300 0.007 0.000 1.215 7 P CA 0.066 63.176 63.100 0.016 0.000 0.780 7 P CB 0.590 32.302 31.700 0.020 0.000 0.898 8 G N 0.887 109.676 108.800 -0.018 0.000 2.421 8 G HA2 0.205 4.332 3.960 0.278 0.000 0.217 8 G HA3 0.205 4.332 3.960 0.278 0.000 0.217 8 G C 0.279 175.155 174.900 -0.041 0.000 1.143 8 G CA 0.868 45.948 45.100 -0.033 0.000 0.784 8 G HN 0.807 nan 8.290 nan 0.000 0.541 9 A N -0.681 122.111 122.820 -0.046 0.000 2.574 9 A HA 0.709 5.196 4.320 0.278 0.000 0.297 9 A C -1.533 176.031 177.584 -0.033 0.000 1.062 9 A CA -0.638 51.367 52.037 -0.054 0.000 0.686 9 A CB 1.667 20.601 19.000 -0.110 0.000 1.285 9 A HN -0.004 nan 8.150 nan 0.000 0.403 10 E N 1.031 121.221 120.200 -0.016 0.000 2.260 10 E HA 0.362 4.879 4.350 0.278 0.000 0.266 10 E C -1.755 174.845 176.600 0.000 0.000 0.887 10 E CA -0.616 55.781 56.400 -0.005 0.000 0.777 10 E CB 2.212 31.917 29.700 0.009 0.000 1.205 10 E HN 0.554 nan 8.360 nan 0.000 0.414 11 L N 3.476 124.701 121.223 0.004 0.000 2.265 11 L HA 0.390 4.897 4.340 0.278 0.000 0.288 11 L C -1.145 175.756 176.870 0.051 0.000 1.058 11 L CA -0.466 54.394 54.840 0.034 0.000 0.809 11 L CB 1.138 43.233 42.059 0.059 0.000 1.179 11 L HN 0.240 nan 8.230 nan 0.000 0.429 12 V N 5.170 125.122 119.914 0.063 0.000 2.638 12 V HA 0.436 4.722 4.120 0.278 0.000 0.306 12 V C -0.072 176.062 176.094 0.066 0.000 1.052 12 V CA -1.085 61.246 62.300 0.052 0.000 0.885 12 V CB 1.768 33.612 31.823 0.035 0.000 0.999 12 V HN 0.646 nan 8.190 nan 0.000 0.424 13 K N 4.020 124.452 120.400 0.054 0.000 2.326 13 K HA 0.305 4.791 4.320 0.278 0.000 0.275 13 K C -2.509 174.117 176.600 0.044 0.000 1.018 13 K CA -1.439 54.880 56.287 0.053 0.000 0.962 13 K CB 0.629 33.153 32.500 0.039 0.000 0.953 13 K HN 0.364 nan 8.250 nan 0.000 0.475 14 P HA -0.095 nan 4.420 nan 0.000 0.262 14 P C 0.636 177.951 177.300 0.025 0.000 1.182 14 P CA 0.927 64.049 63.100 0.038 0.000 0.761 14 P CB 0.438 32.160 31.700 0.037 0.000 0.795 15 G N 1.688 110.501 108.800 0.021 0.000 2.253 15 G HA2 -0.206 3.920 3.960 0.278 0.000 0.251 15 G HA3 -0.206 3.920 3.960 0.278 0.000 0.251 15 G C 0.510 175.414 174.900 0.006 0.000 0.998 15 G CA 0.105 45.212 45.100 0.012 0.000 0.621 15 G HN 0.855 nan 8.290 nan 0.000 0.524 16 A N -0.074 122.751 122.820 0.009 0.000 2.259 16 A HA 0.828 5.314 4.320 0.278 0.000 0.278 16 A C 0.735 178.314 177.584 -0.007 0.000 1.107 16 A CA 0.963 53.000 52.037 0.001 0.000 0.828 16 A CB 0.691 19.695 19.000 0.007 0.000 1.111 16 A HN 0.994 nan 8.150 nan 0.000 0.498 17 S N -1.783 113.906 115.700 -0.018 0.000 2.681 17 S HA 0.649 5.286 4.470 0.278 0.000 0.299 17 S C -0.754 173.823 174.600 -0.039 0.000 1.113 17 S CA -0.472 57.707 58.200 -0.034 0.000 1.013 17 S CB 1.600 64.776 63.200 -0.041 0.000 1.076 17 S HN 1.094 nan 8.310 nan 0.000 0.534 18 V N 1.494 121.372 119.914 -0.061 0.000 2.971 18 V HA 0.612 4.898 4.120 0.278 0.000 0.309 18 V C -1.472 174.571 176.094 -0.086 0.000 1.130 18 V CA -0.750 61.512 62.300 -0.062 0.000 0.964 18 V CB 2.140 33.927 31.823 -0.060 0.000 1.029 18 V HN 0.822 nan 8.190 nan 0.000 0.427 19 K N 5.661 126.028 120.400 -0.056 0.000 2.394 19 K HA 0.618 5.104 4.320 0.278 0.000 0.260 19 K C -1.362 175.253 176.600 0.026 0.000 0.967 19 K CA -0.587 55.677 56.287 -0.039 0.000 0.855 19 K CB 1.231 33.710 32.500 -0.036 0.000 1.101 19 K HN 0.690 nan 8.250 nan 0.000 0.433 20 L N 3.384 124.596 121.223 -0.019 0.000 2.312 20 L HA 0.336 4.843 4.340 0.278 0.000 0.281 20 L C 0.284 177.272 176.870 0.197 0.000 1.070 20 L CA -0.591 54.280 54.840 0.052 0.000 0.805 20 L CB 1.554 43.584 42.059 -0.048 0.000 1.174 20 L HN 0.698 nan 8.230 nan 0.000 0.434 21 S N 1.353 117.173 115.700 0.200 0.000 2.593 21 S HA 0.585 5.221 4.470 0.278 0.000 0.297 21 S C -0.631 174.027 174.600 0.097 0.000 1.112 21 S CA -0.798 57.430 58.200 0.047 0.000 1.043 21 S CB 1.959 65.151 63.200 -0.013 0.000 1.054 21 S HN 0.720 nan 8.310 nan 0.000 0.516 22 c N 3.060 121.636 118.600 -0.040 0.000 2.919 22 c HA 0.564 5.301 4.570 0.278 0.000 0.337 22 c C -0.573 173.433 174.090 -0.141 0.000 1.039 22 c CA -0.575 55.720 56.329 -0.056 0.000 1.373 22 c CB -0.454 41.984 42.510 -0.120 0.000 1.843 22 c HN 1.088 nan 8.230 nan 0.000 0.493 23 K N 4.249 124.566 120.400 -0.137 0.000 2.248 23 K HA 0.696 5.183 4.320 0.278 0.000 0.281 23 K C 0.096 176.604 176.600 -0.153 0.000 1.054 23 K CA 0.005 56.177 56.287 -0.191 0.000 0.903 23 K CB 1.020 33.433 32.500 -0.145 0.000 1.077 23 K HN 0.833 nan 8.250 nan 0.000 0.474 24 A N 2.941 125.614 122.820 -0.245 0.000 2.303 24 A HA 0.596 5.083 4.320 0.278 0.000 0.317 24 A C -0.765 176.722 177.584 -0.163 0.000 1.149 24 A CA -0.496 51.472 52.037 -0.115 0.000 0.822 24 A CB 0.906 19.883 19.000 -0.038 0.000 1.131 24 A HN 0.820 nan 8.150 nan 0.000 0.493 25 S N -0.149 115.522 115.700 -0.049 0.000 2.570 25 S HA 0.725 5.362 4.470 0.278 0.000 0.270 25 S C 0.318 174.937 174.600 0.031 0.000 1.149 25 S CA 0.139 58.297 58.200 -0.070 0.000 0.837 25 S CB 1.150 64.316 63.200 -0.056 0.000 1.124 25 S HN 2.613 nan 8.310 nan 0.000 0.465 26 G N 0.052 108.853 108.800 0.002 0.000 2.175 26 G HA2 -0.078 4.048 3.960 0.278 0.000 0.244 26 G HA3 -0.078 4.048 3.960 0.278 0.000 0.244 26 G C -0.276 174.708 174.900 0.141 0.000 0.982 26 G CA 0.851 45.981 45.100 0.051 0.000 0.641 26 G HN 2.190 nan 8.290 nan 0.000 0.527 27 Y N -2.769 117.506 120.300 -0.042 0.000 2.779 27 Y HA 0.648 5.363 4.550 0.275 0.000 0.340 27 Y C -0.192 175.757 175.900 0.082 0.000 1.252 27 Y CA -0.761 57.334 58.100 -0.008 0.000 1.072 27 Y CB 0.274 38.678 38.460 -0.093 0.000 1.343 27 Y HN 0.152 nan 8.280 nan 0.000 0.450 28 T N 3.595 118.202 114.554 0.088 0.000 2.776 28 T HA 0.085 4.601 4.350 0.278 0.000 0.292 28 T C 0.468 175.157 174.700 -0.017 0.000 0.921 28 T CA -0.100 62.011 62.100 0.020 0.000 1.038 28 T CB -0.268 68.674 68.868 0.124 0.000 0.910 28 T HN 0.608 nan 8.240 nan 0.000 0.536 29 F N 3.968 123.661 119.950 -0.429 0.000 2.120 29 F HA -0.217 4.481 4.527 0.285 0.000 0.300 29 F C 2.506 178.277 175.800 -0.047 0.000 1.095 29 F CA 2.080 59.884 58.000 -0.326 0.000 1.249 29 F CB -0.694 38.131 39.000 -0.292 0.000 0.995 29 F HN 0.592 nan 8.300 nan 0.000 0.480 30 T N -2.219 112.261 114.554 -0.123 0.000 3.007 30 T HA -0.114 4.403 4.350 0.278 0.000 0.270 30 T C 1.360 175.893 174.700 -0.280 0.000 1.107 30 T CA 1.288 63.241 62.100 -0.244 0.000 1.118 30 T CB -0.475 68.326 68.868 -0.111 0.000 0.889 30 T HN 0.231 nan 8.240 nan 0.000 0.506 31 N N 0.228 118.795 118.700 -0.223 0.000 2.236 31 N HA 0.236 5.143 4.740 0.278 0.000 0.196 31 N C -1.078 173.964 175.510 -0.780 0.000 1.114 31 N CA -0.064 52.709 53.050 -0.462 0.000 0.859 31 N CB 0.284 38.473 38.487 -0.497 0.000 0.982 31 N HN 0.546 nan 8.380 nan 0.000 0.493 32 Y N -1.544 118.688 120.300 -0.113 0.000 2.504 32 Y HA 0.329 5.046 4.550 0.279 0.000 0.344 32 Y C -0.602 175.212 175.900 -0.142 0.000 1.023 32 Y CA -1.456 56.603 58.100 -0.069 0.000 1.020 32 Y CB 0.710 39.202 38.460 0.054 0.000 1.282 32 Y HN -0.122 nan 8.280 nan 0.000 0.454 33 W N 3.814 125.161 121.300 0.078 0.000 2.193 33 W HA 0.308 5.103 4.660 0.225 0.000 0.338 33 W C -0.427 176.090 176.519 -0.004 0.000 1.310 33 W CA 0.029 57.380 57.345 0.010 0.000 1.243 33 W CB 0.301 29.762 29.460 0.001 0.000 1.165 33 W HN 0.120 nan 8.180 nan 0.000 0.566 34 I N 4.303 125.002 120.570 0.215 0.000 2.354 34 I HA 0.223 4.560 4.170 0.278 0.000 0.292 34 I C -0.122 176.059 176.117 0.106 0.000 0.989 34 I CA -0.815 60.537 61.300 0.086 0.000 1.188 34 I CB 0.826 38.862 38.000 0.061 0.000 1.342 34 I HN 0.454 nan 8.210 nan 0.000 0.457 35 N N 5.011 123.682 118.700 -0.049 0.000 2.384 35 N HA 0.458 5.364 4.740 0.278 0.000 0.301 35 N C -1.503 173.872 175.510 -0.226 0.000 1.133 35 N CA -0.423 52.626 53.050 -0.002 0.000 0.853 35 N CB 2.439 40.985 38.487 0.099 0.000 1.241 35 N HN 0.390 nan 8.380 nan 0.000 0.502 36 W N 0.454 121.654 121.300 -0.166 0.000 2.736 36 W HA 0.581 5.403 4.660 0.270 0.000 0.335 36 W C -0.589 175.841 176.519 -0.148 0.000 1.059 36 W CA -0.576 56.697 57.345 -0.120 0.000 1.226 36 W CB 1.413 30.791 29.460 -0.136 0.000 1.416 36 W HN -0.030 nan 8.180 nan 0.000 0.505 37 V N 2.705 122.786 119.914 0.279 0.000 2.760 37 V HA 0.416 4.703 4.120 0.278 0.000 0.309 37 V C -0.503 175.765 176.094 0.290 0.000 1.077 37 V CA -1.565 60.898 62.300 0.272 0.000 0.910 37 V CB 1.833 33.899 31.823 0.405 0.000 1.008 37 V HN 0.441 nan 8.190 nan 0.000 0.424 38 K N 3.191 123.677 120.400 0.144 0.000 2.138 38 K HA 0.667 5.154 4.320 0.278 0.000 0.263 38 K C -0.837 175.782 176.600 0.031 0.000 0.965 38 K CA -0.564 55.699 56.287 -0.041 0.000 0.868 38 K CB 1.573 34.069 32.500 -0.006 0.000 1.083 38 K HN 0.769 nan 8.250 nan 0.000 0.443 39 Q N 4.160 123.910 119.800 -0.084 0.000 2.350 39 Q HA 0.223 4.730 4.340 0.278 0.000 0.255 39 Q C -1.221 174.741 176.000 -0.064 0.000 0.951 39 Q CA -0.644 55.163 55.803 0.008 0.000 0.751 39 Q CB 1.180 29.993 28.738 0.126 0.000 1.296 39 Q HN 0.567 nan 8.270 nan 0.000 0.453 40 R N 3.157 123.644 120.500 -0.022 0.000 2.694 40 R HA 0.232 4.739 4.340 0.278 0.000 0.268 40 R C -2.254 174.049 176.300 0.005 0.000 1.061 40 R CA -1.506 54.587 56.100 -0.013 0.000 1.133 40 R CB 0.127 30.441 30.300 0.023 0.000 1.020 40 R HN 0.433 nan 8.270 nan 0.000 0.475 41 P HA -0.052 nan 4.420 nan 0.000 0.260 41 P C 0.421 177.737 177.300 0.028 0.000 1.185 41 P CA 0.993 64.104 63.100 0.017 0.000 0.763 41 P CB 0.437 32.153 31.700 0.027 0.000 0.776 42 G N 1.407 110.224 108.800 0.027 0.000 2.168 42 G HA2 -0.222 3.905 3.960 0.278 0.000 0.263 42 G HA3 -0.222 3.905 3.960 0.278 0.000 0.263 42 G C 0.245 175.163 174.900 0.030 0.000 0.977 42 G CA -0.039 45.078 45.100 0.029 0.000 0.659 42 G HN 0.514 nan 8.290 nan 0.000 0.533 43 Q N -0.340 119.480 119.800 0.033 0.000 2.699 43 Q HA 0.698 5.205 4.340 0.278 0.000 0.240 43 Q C 0.921 176.948 176.000 0.045 0.000 1.033 43 Q CA -0.049 55.777 55.803 0.039 0.000 0.938 43 Q CB 0.411 29.175 28.738 0.044 0.000 1.312 43 Q HN 0.480 nan 8.270 nan 0.000 0.507 44 G N -0.276 108.557 108.800 0.055 0.000 2.543 44 G HA2 0.562 4.689 3.960 0.278 0.000 0.290 44 G HA3 0.562 4.689 3.960 0.278 0.000 0.290 44 G C -0.623 174.333 174.900 0.092 0.000 1.310 44 G CA -0.645 44.493 45.100 0.063 0.000 1.025 44 G HN 0.283 nan 8.290 nan 0.000 0.502 45 L N -0.182 121.105 121.223 0.107 0.000 2.334 45 L HA 0.492 4.999 4.340 0.278 0.000 0.277 45 L C 0.216 177.198 176.870 0.188 0.000 1.075 45 L CA -0.276 54.660 54.840 0.160 0.000 0.804 45 L CB 1.479 43.637 42.059 0.165 0.000 1.174 45 L HN 0.543 nan 8.230 nan 0.000 0.438 46 E N 1.799 122.135 120.200 0.226 0.000 2.256 46 E HA 0.182 4.699 4.350 0.278 0.000 0.268 46 E C -1.784 174.990 176.600 0.290 0.000 0.877 46 E CA -0.782 55.781 56.400 0.272 0.000 0.757 46 E CB 1.601 31.486 29.700 0.308 0.000 1.183 46 E HN 0.482 nan 8.360 nan 0.000 0.418 47 W N 6.607 127.981 121.300 0.123 0.000 2.311 47 W HA 0.312 5.125 4.660 0.254 0.000 0.310 47 W C -0.168 176.360 176.519 0.016 0.000 1.274 47 W CA -0.216 57.168 57.345 0.065 0.000 1.215 47 W CB 0.557 30.044 29.460 0.044 0.000 1.227 47 W HN 0.657 nan 8.180 nan 0.000 0.523 48 I N 4.545 124.700 120.570 -0.693 0.000 2.556 48 I HA 0.351 4.688 4.170 0.278 0.000 0.251 48 I C 1.403 176.889 176.117 -1.052 0.000 1.105 48 I CA 0.883 61.653 61.300 -0.883 0.000 1.436 48 I CB -0.385 37.134 38.000 -0.802 0.000 1.139 48 I HN 0.571 nan 8.210 nan 0.000 0.438 49 G N 0.667 108.505 108.800 -1.603 0.000 2.322 49 G HA2 0.291 4.417 3.960 0.278 0.000 0.295 49 G HA3 0.291 4.417 3.960 0.278 0.000 0.295 49 G C -2.129 172.380 174.900 -0.652 0.000 1.369 49 G CA -0.583 43.695 45.100 -1.370 0.000 0.821 49 G HN 0.219 nan 8.290 nan 0.000 0.536 50 N N -1.068 117.537 118.700 -0.158 0.000 2.525 50 N HA 0.832 5.739 4.740 0.278 0.000 0.270 50 N C -0.679 174.977 175.510 0.243 0.000 1.321 50 N CA -0.533 52.632 53.050 0.192 0.000 0.797 50 N CB 2.312 41.011 38.487 0.352 0.000 1.529 50 N HN 0.989 nan 8.380 nan 0.000 0.491 51 I N -1.626 119.179 120.570 0.391 0.000 3.848 51 I HA 0.606 4.943 4.170 0.278 0.000 0.280 51 I C -2.355 173.763 176.117 0.001 0.000 1.127 51 I CA -1.681 59.751 61.300 0.221 0.000 1.295 51 I CB 2.315 40.380 38.000 0.109 0.000 1.270 51 I HN 0.428 nan 8.210 nan 0.000 0.418 52 P HA 0.267 nan 4.420 nan 0.000 0.411 52 P C 0.734 177.877 177.300 -0.261 0.000 1.133 52 P CA 0.441 63.295 63.100 -0.409 0.000 1.549 52 P CB 0.860 31.983 31.700 -0.962 0.000 1.380 53 G N 0.810 109.445 108.800 -0.274 0.000 2.448 53 G HA2 -0.177 3.949 3.960 0.278 0.000 0.219 53 G HA3 -0.177 3.949 3.960 0.278 0.000 0.219 53 G C 1.324 176.152 174.900 -0.120 0.000 1.127 53 G CA 1.570 46.567 45.100 -0.172 0.000 0.766 53 G HN 0.415 nan 8.290 nan 0.000 0.552 54 S N -2.498 113.124 115.700 -0.130 0.000 2.604 54 S HA 0.290 4.927 4.470 0.278 0.000 0.235 54 S C 1.202 175.786 174.600 -0.026 0.000 1.043 54 S CA 1.005 59.161 58.200 -0.072 0.000 0.997 54 S CB 0.434 63.591 63.200 -0.072 0.000 0.956 54 S HN 0.335 nan 8.310 nan 0.000 0.535 55 S N 0.330 116.008 115.700 -0.037 0.000 3.380 55 S HA -0.197 4.440 4.470 0.278 0.000 0.300 55 S C -0.143 174.508 174.600 0.086 0.000 1.255 55 S CA 0.741 58.950 58.200 0.016 0.000 0.963 55 S CB -2.284 60.939 63.200 0.039 0.000 1.106 55 S HN 0.821 nan 8.310 nan 0.000 0.629 56 Y N 3.743 123.991 120.300 -0.087 0.000 2.632 56 Y HA 0.395 4.940 4.550 -0.008 0.000 0.329 56 Y C 0.735 176.651 175.900 0.028 0.000 1.174 56 Y CA 0.531 58.608 58.100 -0.039 0.000 1.469 56 Y CB 0.145 38.581 38.460 -0.040 0.000 1.242 56 Y HN 0.380 nan 8.280 nan 0.000 0.540 57 T N 3.112 117.650 114.554 -0.027 0.000 2.924 57 T HA 0.654 5.171 4.350 0.278 0.000 0.291 57 T C -1.427 172.978 174.700 -0.492 0.000 1.045 57 T CA -0.888 61.092 62.100 -0.199 0.000 1.015 57 T CB 1.733 70.502 68.868 -0.165 0.000 1.103 57 T HN 0.654 nan 8.240 nan 0.000 0.496 58 H N -0.416 118.535 119.070 -0.198 0.000 2.679 58 H HA 0.580 5.380 4.556 0.406 0.000 0.360 58 H C -1.487 173.688 175.328 -0.254 0.000 1.105 58 H CA -0.527 55.473 56.048 -0.079 0.000 1.196 58 H CB 1.391 31.175 29.762 0.037 0.000 1.636 58 H HN 0.623 nan 8.280 nan 0.000 0.531 59 Y N 0.692 121.100 120.300 0.180 0.000 2.446 59 Y HA 0.189 4.882 4.550 0.239 0.000 0.345 59 Y C 0.396 176.401 175.900 0.176 0.000 0.984 59 Y CA -1.066 57.066 58.100 0.053 0.000 1.058 59 Y CB 1.373 39.865 38.460 0.054 0.000 1.220 59 Y HN 0.613 nan 8.280 nan 0.000 0.455 60 N N 2.800 121.668 118.700 0.279 0.000 2.447 60 N HA -0.069 4.837 4.740 0.278 0.000 0.263 60 N C 0.949 176.664 175.510 0.342 0.000 1.226 60 N CA 0.469 53.770 53.050 0.418 0.000 0.906 60 N CB 0.774 39.549 38.487 0.480 0.000 1.060 60 N HN 0.742 nan 8.380 nan 0.000 0.468 61 E N 3.646 123.999 120.200 0.255 0.000 2.147 61 E HA -0.243 4.274 4.350 0.278 0.000 0.199 61 E C 0.979 177.638 176.600 0.098 0.000 1.005 61 E CA 1.420 57.914 56.400 0.157 0.000 0.810 61 E CB 0.085 29.855 29.700 0.117 0.000 0.736 61 E HN 0.660 nan 8.360 nan 0.000 0.460 62 K N -0.667 119.786 120.400 0.089 0.000 2.280 62 K HA -0.100 4.387 4.320 0.278 0.000 0.202 62 K C 1.400 177.826 176.600 -0.290 0.000 1.047 62 K CA 0.855 57.075 56.287 -0.111 0.000 0.942 62 K CB -0.075 32.322 32.500 -0.172 0.000 0.739 62 K HN 0.108 nan 8.250 nan 0.000 0.457 63 F N 0.270 120.255 119.950 0.058 0.000 2.661 63 F HA 0.193 4.884 4.527 0.272 0.000 0.306 63 F C 1.451 177.234 175.800 -0.028 0.000 1.094 63 F CA -0.259 57.760 58.000 0.032 0.000 1.254 63 F CB 0.415 39.447 39.000 0.054 0.000 1.040 63 F HN -0.219 nan 8.300 nan 0.000 0.562 64 K N 0.351 120.793 120.400 0.070 0.000 2.152 64 K HA -0.124 4.363 4.320 0.278 0.000 0.206 64 K C 1.017 177.531 176.600 -0.144 0.000 1.048 64 K CA 1.154 57.380 56.287 -0.101 0.000 0.933 64 K CB -0.069 32.395 32.500 -0.059 0.000 0.721 64 K HN 0.167 nan 8.250 nan 0.000 0.447 65 N N 0.139 118.797 118.700 -0.070 0.000 2.230 65 N HA -0.023 4.884 4.740 0.278 0.000 0.202 65 N C 1.028 176.512 175.510 -0.043 0.000 1.119 65 N CA 0.481 53.491 53.050 -0.068 0.000 0.851 65 N CB 0.931 39.387 38.487 -0.052 0.000 0.990 65 N HN 0.055 nan 8.380 nan 0.000 0.497 66 K N 0.512 120.908 120.400 -0.006 0.000 2.380 66 K HA 0.351 4.837 4.320 0.278 0.000 0.200 66 K C -0.022 176.588 176.600 0.017 0.000 1.201 66 K CA 0.328 56.636 56.287 0.035 0.000 0.916 66 K CB 0.530 33.104 32.500 0.124 0.000 1.187 66 K HN -0.026 nan 8.250 nan 0.000 0.498 67 A N 0.133 122.970 122.820 0.028 0.000 2.350 67 A HA 0.705 5.192 4.320 0.278 0.000 0.324 67 A C -1.092 176.478 177.584 -0.022 0.000 1.118 67 A CA -0.531 51.496 52.037 -0.016 0.000 0.783 67 A CB 1.431 20.439 19.000 0.013 0.000 1.236 67 A HN 0.144 nan 8.150 nan 0.000 0.457 68 T N 2.720 117.262 114.554 -0.020 0.000 2.881 68 T HA 0.507 5.023 4.350 0.278 0.000 0.291 68 T C -0.649 174.075 174.700 0.041 0.000 0.990 68 T CA -0.206 61.928 62.100 0.058 0.000 0.976 68 T CB 0.622 69.480 68.868 -0.017 0.000 0.970 68 T HN 0.477 nan 8.240 nan 0.000 0.438 69 L N 3.983 125.296 121.223 0.149 0.000 2.295 69 L HA 0.756 5.262 4.340 0.278 0.000 0.285 69 L C 0.708 177.640 176.870 0.104 0.000 1.035 69 L CA -0.686 54.173 54.840 0.032 0.000 0.806 69 L CB 1.382 43.423 42.059 -0.030 0.000 1.214 69 L HN 0.787 nan 8.230 nan 0.000 0.426 70 T N -0.143 114.496 114.554 0.141 0.000 2.812 70 T HA 0.795 5.312 4.350 0.278 0.000 0.294 70 T C -0.534 174.336 174.700 0.283 0.000 1.159 70 T CA -0.760 61.445 62.100 0.174 0.000 1.008 70 T CB 2.090 71.035 68.868 0.128 0.000 1.289 70 T HN 0.455 nan 8.240 nan 0.000 0.514 71 V N -1.894 118.184 119.914 0.273 0.000 3.078 71 V HA 0.840 5.126 4.120 0.278 0.000 0.311 71 V C -1.806 174.485 176.094 0.329 0.000 1.138 71 V CA -0.899 61.618 62.300 0.362 0.000 1.007 71 V CB 2.102 34.122 31.823 0.329 0.000 1.045 71 V HN 1.059 nan 8.190 nan 0.000 0.432 72 D N 1.815 122.429 120.400 0.356 0.000 2.462 72 D HA 0.362 5.169 4.640 0.278 0.000 0.245 72 D C 1.086 177.506 176.300 0.200 0.000 1.122 72 D CA 0.414 54.559 54.000 0.242 0.000 0.864 72 D CB 1.988 42.947 40.800 0.265 0.000 1.098 72 D HN 0.957 nan 8.370 nan 0.000 0.541 73 T N -0.096 114.575 114.554 0.194 0.000 3.085 73 T HA -0.077 4.440 4.350 0.278 0.000 0.263 73 T C 1.667 176.420 174.700 0.088 0.000 1.127 73 T CA 0.850 63.070 62.100 0.200 0.000 1.103 73 T CB 0.222 69.179 68.868 0.147 0.000 0.921 73 T HN 0.164 nan 8.240 nan 0.000 0.510 74 S N 2.051 117.782 115.700 0.051 0.000 2.377 74 S HA -0.059 4.577 4.470 0.278 0.000 0.223 74 S C 2.163 176.748 174.600 -0.025 0.000 1.030 74 S CA 1.266 59.474 58.200 0.014 0.000 0.970 74 S CB -0.518 62.693 63.200 0.017 0.000 0.830 74 S HN 0.753 nan 8.310 nan 0.000 0.473 75 S N -0.088 115.588 115.700 -0.041 0.000 2.556 75 S HA 0.290 4.927 4.470 0.278 0.000 0.216 75 S C 0.493 174.948 174.600 -0.242 0.000 0.970 75 S CA 0.541 58.684 58.200 -0.096 0.000 0.912 75 S CB -0.135 63.038 63.200 -0.044 0.000 0.790 75 S HN 0.385 nan 8.310 nan 0.000 0.504 76 S N 1.057 116.542 115.700 -0.359 0.000 3.631 76 S HA -0.120 4.516 4.470 0.278 0.000 0.366 76 S C -0.117 173.748 174.600 -1.226 0.000 0.993 76 S CA 0.938 58.558 58.200 -0.967 0.000 1.167 76 S CB -2.196 60.593 63.200 -0.686 0.000 0.909 76 S HN 0.786 nan 8.310 nan 0.000 0.478 77 T N 1.480 115.574 114.554 -0.766 0.000 2.824 77 T HA 0.713 5.230 4.350 0.278 0.000 0.282 77 T C 0.120 174.682 174.700 -0.231 0.000 0.993 77 T CA 0.041 61.831 62.100 -0.517 0.000 0.967 77 T CB 1.863 70.485 68.868 -0.409 0.000 0.960 77 T HN 0.562 nan 8.240 nan 0.000 0.441 78 A N 2.896 125.672 122.820 -0.074 0.000 2.303 78 A HA 0.819 5.306 4.320 0.278 0.000 0.317 78 A C -1.433 176.170 177.584 0.031 0.000 1.149 78 A CA -0.554 51.618 52.037 0.225 0.000 0.822 78 A CB 0.472 19.733 19.000 0.435 0.000 1.131 78 A HN 0.812 nan 8.150 nan 0.000 0.493 79 Y N 0.087 120.589 120.300 0.336 0.000 2.462 79 Y HA 0.628 5.342 4.550 0.274 0.000 0.346 79 Y C -0.034 175.762 175.900 -0.173 0.000 0.976 79 Y CA -0.567 57.612 58.100 0.133 0.000 1.044 79 Y CB 2.429 40.916 38.460 0.045 0.000 1.230 79 Y HN 0.700 nan 8.280 nan 0.000 0.455 80 M N 3.728 123.090 119.600 -0.396 0.000 2.142 80 M HA 0.367 5.013 4.480 0.278 0.000 0.299 80 M C -1.380 174.685 176.300 -0.391 0.000 0.960 80 M CA -0.421 54.455 55.300 -0.707 0.000 0.920 80 M CB 1.440 33.083 32.600 -1.595 0.000 1.541 80 M HN 0.818 nan 8.290 nan 0.000 0.429 81 Q N 4.750 124.404 119.800 -0.244 0.000 2.205 81 Q HA 0.803 5.309 4.340 0.278 0.000 0.249 81 Q C -1.883 174.005 176.000 -0.187 0.000 0.948 81 Q CA -0.612 55.086 55.803 -0.175 0.000 0.895 81 Q CB 1.432 30.102 28.738 -0.112 0.000 1.249 81 Q HN 0.861 nan 8.270 nan 0.000 0.458 82 L N 1.695 122.926 121.223 0.012 0.000 2.700 82 L HA 0.329 4.836 4.340 0.278 0.000 0.255 82 L C -0.713 176.180 176.870 0.039 0.000 0.933 82 L CA -0.726 54.132 54.840 0.030 0.000 0.920 82 L CB 2.240 44.319 42.059 0.035 0.000 1.472 82 L HN 0.920 nan 8.230 nan 0.000 0.426 83 T N -3.103 111.482 114.554 0.051 0.000 2.910 83 T HA 0.336 4.853 4.350 0.278 0.000 0.287 83 T C 1.048 175.789 174.700 0.068 0.000 1.050 83 T CA 0.070 62.201 62.100 0.051 0.000 1.011 83 T CB 1.744 70.636 68.868 0.040 0.000 1.195 83 T HN 0.660 nan 8.240 nan 0.000 0.540 84 S N -0.140 115.598 115.700 0.064 0.000 2.419 84 S HA -0.131 4.506 4.470 0.278 0.000 0.233 84 S C 1.179 175.826 174.600 0.079 0.000 1.016 84 S CA 1.151 59.395 58.200 0.074 0.000 0.974 84 S CB -0.804 62.435 63.200 0.065 0.000 0.786 84 S HN 0.722 nan 8.310 nan 0.000 0.492 85 D N 1.943 122.386 120.400 0.072 0.000 2.350 85 D HA -0.020 4.786 4.640 0.278 0.000 0.216 85 D C 0.944 177.313 176.300 0.116 0.000 0.968 85 D CA 0.781 54.827 54.000 0.077 0.000 0.894 85 D CB -0.293 40.541 40.800 0.056 0.000 0.909 85 D HN 0.493 nan 8.370 nan 0.000 0.520 86 D N -0.204 120.279 120.400 0.138 0.000 2.350 86 D HA 0.016 4.823 4.640 0.278 0.000 0.213 86 D C 0.131 176.581 176.300 0.250 0.000 1.031 86 D CA 0.194 54.328 54.000 0.223 0.000 0.861 86 D CB 0.191 41.101 40.800 0.182 0.000 0.926 86 D HN -0.084 nan 8.370 nan 0.000 0.520 87 S N 0.770 116.566 115.700 0.160 0.000 2.498 87 S HA 0.453 5.090 4.470 0.278 0.000 0.281 87 S C 0.269 174.915 174.600 0.076 0.000 1.265 87 S CA -0.234 58.046 58.200 0.133 0.000 1.071 87 S CB 0.878 64.139 63.200 0.103 0.000 0.894 87 S HN 0.352 nan 8.310 nan 0.000 0.491 88 A N 3.177 126.017 122.820 0.034 0.000 2.522 88 A HA 0.543 5.030 4.320 0.278 0.000 0.291 88 A C -1.170 176.280 177.584 -0.224 0.000 1.039 88 A CA -0.760 51.182 52.037 -0.158 0.000 0.643 88 A CB 0.491 19.264 19.000 -0.378 0.000 1.310 88 A HN 0.504 nan 8.150 nan 0.000 0.436 89 V N 0.988 120.729 119.914 -0.287 0.000 2.498 89 V HA 0.424 4.711 4.120 0.278 0.000 0.279 89 V C -1.042 174.758 176.094 -0.488 0.000 1.048 89 V CA 0.228 62.341 62.300 -0.311 0.000 0.967 89 V CB 0.548 32.160 31.823 -0.353 0.000 0.988 89 V HN 0.647 nan 8.190 nan 0.000 0.473 90 Y N 4.129 124.362 120.300 -0.111 0.000 2.328 90 Y HA 0.555 5.271 4.550 0.277 0.000 0.333 90 Y C -0.359 175.563 175.900 0.036 0.000 0.958 90 Y CA -0.628 57.499 58.100 0.046 0.000 1.167 90 Y CB 1.172 39.719 38.460 0.146 0.000 1.151 90 Y HN 0.518 nan 8.280 nan 0.000 0.470 91 Y N 2.167 122.670 120.300 0.338 0.000 2.334 91 Y HA 0.479 5.195 4.550 0.276 0.000 0.328 91 Y C 0.540 176.449 175.900 0.014 0.000 1.130 91 Y CA -1.276 56.968 58.100 0.240 0.000 1.163 91 Y CB 1.029 39.726 38.460 0.395 0.000 1.207 91 Y HN 0.707 nan 8.280 nan 0.000 0.471 92 c N 0.973 119.469 118.600 -0.172 0.000 2.365 92 c HA 1.014 5.751 4.570 0.278 0.000 0.349 92 c C -0.050 173.817 174.090 -0.371 0.000 1.191 92 c CA -0.718 55.165 56.329 -0.745 0.000 2.114 92 c CB 0.205 41.952 42.510 -1.272 0.000 2.367 92 c HN 1.024 nan 8.230 nan 0.000 0.530 93 A N 2.609 125.135 122.820 -0.489 0.000 2.594 93 A HA 0.854 5.340 4.320 0.278 0.000 0.295 93 A C -0.773 176.613 177.584 -0.329 0.000 1.071 93 A CA -0.679 51.049 52.037 -0.514 0.000 0.685 93 A CB 1.118 19.457 19.000 -1.101 0.000 1.285 93 A HN 1.158 nan 8.150 nan 0.000 0.405 94 N N 0.362 118.927 118.700 -0.225 0.000 2.653 94 N HA 0.699 5.606 4.740 0.278 0.000 0.294 94 N C -0.865 174.592 175.510 -0.087 0.000 1.305 94 N CA -0.851 52.139 53.050 -0.100 0.000 0.827 94 N CB 1.992 40.438 38.487 -0.068 0.000 1.415 94 N HN 0.550 nan 8.380 nan 0.000 0.546 95 K N 0.903 121.299 120.400 -0.007 0.000 2.613 95 K HA 0.302 4.789 4.320 0.278 0.000 0.248 95 K C -1.924 174.687 176.600 0.018 0.000 0.959 95 K CA -0.578 55.715 56.287 0.009 0.000 0.855 95 K CB 1.040 33.556 32.500 0.026 0.000 1.143 95 K HN 0.431 nan 8.250 nan 0.000 0.437 96 L N 4.666 125.865 121.223 -0.040 0.000 2.335 96 L HA 0.398 4.905 4.340 0.278 0.000 0.268 96 L C 0.808 177.724 176.870 0.076 0.000 1.037 96 L CA 0.638 55.376 54.840 -0.170 0.000 0.895 96 L CB 1.007 42.861 42.059 -0.341 0.000 1.266 96 L HN 1.031 nan 8.230 nan 0.000 0.439 97 G N 1.949 110.796 108.800 0.079 0.000 2.561 97 G HA2 -0.369 3.758 3.960 0.278 0.000 0.289 97 G HA3 -0.369 3.758 3.960 0.278 0.000 0.289 97 G C 0.679 175.394 174.900 -0.308 0.000 1.169 97 G CA 0.608 45.665 45.100 -0.072 0.000 0.980 97 G HN 0.584 nan 8.290 nan 0.000 0.550 98 W N 1.031 122.031 121.300 -0.500 0.000 2.800 98 W HA 0.463 5.293 4.660 0.284 0.000 0.249 98 W C 1.281 177.375 176.519 -0.709 0.000 1.294 98 W CA -0.020 56.894 57.345 -0.717 0.000 1.402 98 W CB -0.094 28.768 29.460 -0.997 0.000 1.126 98 W HN 0.267 nan 8.180 nan 0.000 0.652 102 Y N -0.388 119.850 120.300 -0.103 0.000 2.462 102 Y HA 0.658 5.374 4.550 0.276 0.000 0.346 102 Y C -0.711 175.139 175.900 -0.083 0.000 0.976 102 Y CA -0.095 58.001 58.100 -0.007 0.000 1.044 102 Y CB 2.039 40.462 38.460 -0.062 0.000 1.230 102 Y HN 0.332 nan 8.280 nan 0.000 0.455 103 W N 0.919 122.262 121.300 0.071 0.000 2.666 103 W HA 0.675 5.505 4.660 0.285 0.000 0.334 103 W C 0.357 176.909 176.519 0.055 0.000 1.051 103 W CA -1.104 56.249 57.345 0.013 0.000 1.224 103 W CB 1.388 30.798 29.460 -0.084 0.000 1.405 103 W HN 0.685 nan 8.180 nan 0.000 0.513 104 G N 0.739 109.705 108.800 0.276 0.000 2.651 104 G HA2 0.261 4.388 3.960 0.278 0.000 0.260 104 G HA3 0.261 4.388 3.960 0.278 0.000 0.260 104 G C 0.403 175.509 174.900 0.344 0.000 1.216 104 G CA -0.423 44.815 45.100 0.229 0.000 0.913 104 G HN 0.635 nan 8.290 nan 0.000 0.535 105 Q N -1.007 118.934 119.800 0.234 0.000 2.432 105 Q HA 0.400 4.907 4.340 0.278 0.000 0.205 105 Q C 1.034 177.151 176.000 0.194 0.000 0.945 105 Q CA 0.391 56.329 55.803 0.225 0.000 0.924 105 Q CB 0.112 28.917 28.738 0.112 0.000 1.016 105 Q HN 1.464 nan 8.270 nan 0.000 0.503 106 G N -0.256 108.614 108.800 0.116 0.000 2.721 106 G HA2 -0.128 3.999 3.960 0.278 0.000 0.686 106 G HA3 -0.128 3.999 3.960 0.278 0.000 0.686 106 G C -0.698 174.155 174.900 -0.078 0.000 1.236 106 G CA -0.394 44.590 45.100 -0.194 0.000 0.786 106 G HN 0.134 nan 8.290 nan 0.000 0.616 107 T N 1.934 116.475 114.554 -0.021 0.000 2.770 107 T HA 0.504 5.021 4.350 0.278 0.000 0.283 107 T C 0.230 174.950 174.700 0.034 0.000 0.988 107 T CA -0.394 61.728 62.100 0.036 0.000 0.957 107 T CB 1.554 70.490 68.868 0.114 0.000 0.930 107 T HN 0.964 nan 8.240 nan 0.000 0.443 108 L N 5.909 127.128 121.223 -0.007 0.000 2.283 108 L HA 0.436 4.942 4.340 0.278 0.000 0.287 108 L C -0.556 176.336 176.870 0.037 0.000 1.073 108 L CA -0.094 54.741 54.840 -0.007 0.000 0.822 108 L CB 0.251 42.278 42.059 -0.053 0.000 1.186 108 L HN 0.402 nan 8.230 nan 0.000 0.436 109 V N 4.801 124.786 119.914 0.118 0.000 2.406 109 V HA 0.374 4.661 4.120 0.278 0.000 0.272 109 V C 0.373 176.522 176.094 0.091 0.000 1.043 109 V CA -0.309 62.067 62.300 0.127 0.000 0.915 109 V CB 1.203 33.165 31.823 0.232 0.000 0.988 109 V HN 0.826 nan 8.190 nan 0.000 0.466 110 T N 4.909 119.492 114.554 0.048 0.000 2.770 110 T HA 0.422 4.938 4.350 0.278 0.000 0.283 110 T C -0.239 174.517 174.700 0.093 0.000 0.988 110 T CA -0.317 61.814 62.100 0.052 0.000 0.957 110 T CB 1.391 70.237 68.868 -0.037 0.000 0.930 110 T HN 0.324 nan 8.240 nan 0.000 0.443 111 V N 3.767 123.751 119.914 0.116 0.000 2.348 111 V HA 0.693 4.980 4.120 0.278 0.000 0.270 111 V C 0.241 176.421 176.094 0.144 0.000 1.037 111 V CA -0.207 62.161 62.300 0.114 0.000 0.872 111 V CB 0.765 32.646 31.823 0.097 0.000 1.002 111 V HN 0.926 nan 8.190 nan 0.000 0.464 112 S N 3.473 119.268 115.700 0.159 0.000 2.552 112 S HA 0.643 5.279 4.470 0.278 0.000 0.272 112 S C 0.425 175.107 174.600 0.137 0.000 1.150 112 S CA 0.231 58.540 58.200 0.181 0.000 0.849 112 S CB 1.922 65.337 63.200 0.357 0.000 1.113 112 S HN 0.876 nan 8.310 nan 0.000 0.458 113 A N 1.927 124.793 122.820 0.078 0.000 2.218 113 A HA 0.694 5.181 4.320 0.278 0.000 0.209 113 A C 1.093 178.692 177.584 0.024 0.000 1.168 113 A CA 0.716 52.781 52.037 0.046 0.000 0.804 113 A CB -0.693 18.318 19.000 0.018 0.000 0.834 113 A HN 1.345 nan 8.150 nan 0.000 0.482 114 A N 0.980 123.794 122.820 -0.009 0.000 2.386 114 A HA 0.465 4.952 4.320 0.278 0.000 0.248 114 A C 0.514 178.120 177.584 0.035 0.000 1.082 114 A CA -0.257 51.702 52.037 -0.130 0.000 0.789 114 A CB 0.092 18.753 19.000 -0.564 0.000 1.025 114 A HN 0.584 nan 8.150 nan 0.000 0.490 115 K N 0.853 121.265 120.400 0.021 0.000 2.154 115 K HA 0.413 4.900 4.320 0.278 0.000 0.264 115 K C -0.537 176.215 176.600 0.254 0.000 1.008 115 K CA -0.339 56.021 56.287 0.120 0.000 0.937 115 K CB 0.394 32.935 32.500 0.068 0.000 1.002 115 K HN 0.424 nan 8.250 nan 0.000 0.469 116 T N 2.198 116.906 114.554 0.256 0.000 2.928 116 T HA 0.080 4.597 4.350 0.278 0.000 0.305 116 T C -0.497 174.361 174.700 0.262 0.000 1.035 116 T CA 0.128 62.409 62.100 0.302 0.000 1.145 116 T CB 0.392 69.380 68.868 0.201 0.000 0.963 116 T HN 0.587 nan 8.240 nan 0.000 0.545 117 T N 2.693 117.440 114.554 0.322 0.000 2.937 117 T HA 0.594 5.111 4.350 0.278 0.000 0.297 117 T C 0.005 174.810 174.700 0.176 0.000 0.991 117 T CA -0.687 61.541 62.100 0.214 0.000 0.990 117 T CB 1.406 70.379 68.868 0.176 0.000 0.991 117 T HN 0.753 nan 8.240 nan 0.000 0.440 118 A N 5.152 128.042 122.820 0.117 0.000 2.407 118 A HA 0.686 5.172 4.320 0.278 0.000 0.248 118 A C -2.124 175.425 177.584 -0.059 0.000 1.082 118 A CA -1.243 50.803 52.037 0.014 0.000 0.785 118 A CB -0.213 18.829 19.000 0.069 0.000 1.020 118 A HN 0.541 nan 8.150 nan 0.000 0.489 119 P HA 0.225 nan 4.420 nan 0.000 0.277 119 P C -0.510 176.714 177.300 -0.127 0.000 1.240 119 P CA -0.230 62.816 63.100 -0.091 0.000 0.798 119 P CB 0.958 32.537 31.700 -0.202 0.000 0.979 120 S N 0.467 116.074 115.700 -0.154 0.000 2.537 120 S HA 0.355 4.991 4.470 0.278 0.000 0.275 120 S C -0.004 174.257 174.600 -0.566 0.000 1.272 120 S CA -0.528 57.461 58.200 -0.352 0.000 1.050 120 S CB 0.504 63.493 63.200 -0.351 0.000 0.961 120 S HN 0.205 nan 8.310 nan 0.000 0.496 121 V N 4.491 124.048 119.914 -0.594 0.000 2.409 121 V HA 0.426 4.712 4.120 0.278 0.000 0.291 121 V C -1.462 174.363 176.094 -0.449 0.000 1.020 121 V CA -0.694 61.340 62.300 -0.444 0.000 0.848 121 V CB 0.755 32.431 31.823 -0.245 0.000 0.990 121 V HN 0.782 nan 8.190 nan 0.000 0.430 122 Y N 5.971 126.269 120.300 -0.002 0.000 2.350 122 Y HA 0.551 5.267 4.550 0.278 0.000 0.338 122 Y C -2.272 173.640 175.900 0.020 0.000 0.961 122 Y CA -3.322 54.787 58.100 0.014 0.000 1.100 122 Y CB 1.975 40.450 38.460 0.024 0.000 1.179 122 Y HN 0.426 nan 8.280 nan 0.000 0.454 123 P HA 0.263 nan 4.420 nan 0.000 0.280 123 P C -0.921 176.464 177.300 0.142 0.000 1.244 123 P CA -0.152 63.034 63.100 0.143 0.000 0.784 123 P CB 1.383 33.163 31.700 0.134 0.000 0.913 124 L N 2.503 123.803 121.223 0.128 0.000 2.324 124 L HA 0.577 5.084 4.340 0.278 0.000 0.274 124 L C 0.653 177.542 176.870 0.031 0.000 1.012 124 L CA -0.832 54.059 54.840 0.085 0.000 0.859 124 L CB 1.330 43.441 42.059 0.087 0.000 1.224 124 L HN 0.351 nan 8.230 nan 0.000 0.429 125 A N 4.700 127.544 122.820 0.041 0.000 2.271 125 A HA 0.827 5.314 4.320 0.278 0.000 0.288 125 A C -2.335 175.256 177.584 0.012 0.000 1.094 125 A CA -1.316 50.728 52.037 0.010 0.000 0.828 125 A CB 0.135 19.239 19.000 0.174 0.000 1.091 125 A HN 0.414 nan 8.150 nan 0.000 0.493 126 P HA 0.228 nan 4.420 nan 0.000 0.271 126 P C -0.386 176.952 177.300 0.063 0.000 1.233 126 P CA -0.404 62.713 63.100 0.028 0.000 0.789 126 P CB 0.264 31.997 31.700 0.055 0.000 0.951 127 V N 1.340 121.280 119.914 0.044 0.000 2.814 127 V HA -0.116 4.170 4.120 0.278 0.000 0.307 127 V C 1.034 177.163 176.094 0.058 0.000 1.089 127 V CA 0.249 62.575 62.300 0.043 0.000 1.212 127 V CB -0.376 31.464 31.823 0.029 0.000 0.912 127 V HN 0.751 nan 8.190 nan 0.000 0.497 138 V N 1.166 121.082 119.914 0.004 0.000 2.789 138 V HA 0.833 5.120 4.120 0.278 0.000 0.311 138 V C -0.925 175.113 176.094 -0.094 0.000 1.073 138 V CA 0.009 62.304 62.300 -0.008 0.000 0.921 138 V CB 2.144 34.012 31.823 0.075 0.000 1.009 138 V HN 1.185 nan 8.190 nan 0.000 0.426 139 T N 7.702 122.187 114.554 -0.115 0.000 2.797 139 T HA 0.666 5.183 4.350 0.278 0.000 0.279 139 T C -0.563 173.995 174.700 -0.237 0.000 0.991 139 T CA -0.254 61.749 62.100 -0.163 0.000 0.979 139 T CB 1.099 69.919 68.868 -0.079 0.000 0.943 139 T HN 0.550 nan 8.240 nan 0.000 0.444 140 L N 1.663 122.686 121.223 -0.333 0.000 2.319 140 L HA 0.923 5.430 4.340 0.278 0.000 0.267 140 L C 0.637 177.429 176.870 -0.130 0.000 1.011 140 L CA -1.039 53.600 54.840 -0.334 0.000 0.818 140 L CB 1.983 43.713 42.059 -0.549 0.000 1.316 140 L HN 0.763 nan 8.230 nan 0.000 0.432 141 G N -0.716 108.124 108.800 0.066 0.000 2.658 141 G HA2 0.590 4.716 3.960 0.278 0.000 0.292 141 G HA3 0.590 4.716 3.960 0.278 0.000 0.292 141 G C -2.086 173.037 174.900 0.373 0.000 1.320 141 G CA -0.417 44.836 45.100 0.255 0.000 0.933 141 G HN 0.639 nan 8.290 nan 0.000 0.476 142 c N 0.681 119.473 118.600 0.321 0.000 2.642 142 c HA 0.704 5.440 4.570 0.278 0.000 0.344 142 c C -1.236 172.926 174.090 0.119 0.000 1.110 142 c CA -0.721 55.690 56.329 0.136 0.000 1.298 142 c CB 0.331 42.764 42.510 -0.128 0.000 1.827 142 c HN 0.795 nan 8.230 nan 0.000 0.467 143 L N 6.820 128.116 121.223 0.121 0.000 2.313 143 L HA 0.788 5.295 4.340 0.278 0.000 0.283 143 L C -0.767 176.152 176.870 0.081 0.000 1.013 143 L CA -0.012 54.914 54.840 0.144 0.000 0.816 143 L CB 1.766 43.956 42.059 0.220 0.000 1.236 143 L HN 0.521 nan 8.230 nan 0.000 0.419 144 V N 5.528 125.488 119.914 0.077 0.000 2.304 144 V HA 0.465 4.752 4.120 0.278 0.000 0.278 144 V C -0.137 176.057 176.094 0.167 0.000 1.018 144 V CA -0.671 61.648 62.300 0.032 0.000 0.814 144 V CB 0.927 32.740 31.823 -0.017 0.000 1.021 144 V HN 0.741 nan 8.190 nan 0.000 0.440 145 K N 3.124 123.589 120.400 0.108 0.000 2.292 145 K HA 0.647 5.134 4.320 0.278 0.000 0.257 145 K C 0.592 177.278 176.600 0.143 0.000 0.940 145 K CA 0.135 56.517 56.287 0.159 0.000 0.811 145 K CB 1.657 34.278 32.500 0.202 0.000 1.120 145 K HN 0.927 nan 8.250 nan 0.000 0.428 146 G N 3.584 112.455 108.800 0.119 0.000 2.341 146 G HA2 -0.255 3.871 3.960 0.278 0.000 0.278 146 G HA3 -0.255 3.871 3.960 0.278 0.000 0.278 146 G C -0.899 174.071 174.900 0.117 0.000 1.111 146 G CA 0.680 45.824 45.100 0.073 0.000 0.982 146 G HN 0.642 nan 8.290 nan 0.000 0.502 147 Y N -1.865 118.465 120.300 0.050 0.000 2.549 147 Y HA 0.895 5.611 4.550 0.277 0.000 0.339 147 Y C -0.516 175.547 175.900 0.272 0.000 1.053 147 Y CA -3.137 54.962 58.100 -0.003 0.000 1.105 147 Y CB 1.619 39.895 38.460 -0.308 0.000 1.258 147 Y HN 0.476 nan 8.280 nan 0.000 0.478 148 F N 3.170 123.276 119.950 0.260 0.000 2.654 148 F HA 0.567 5.261 4.527 0.278 0.000 0.314 148 F C -2.889 173.156 175.800 0.408 0.000 1.116 148 F CA -2.086 56.109 58.000 0.324 0.000 1.017 148 F CB 2.207 41.314 39.000 0.178 0.000 1.285 148 F HN 0.459 nan 8.300 nan 0.000 0.448 149 P HA 0.143 nan 4.420 nan 0.000 0.286 149 P C -0.888 176.345 177.300 -0.112 0.000 1.293 149 P CA -0.134 62.495 63.100 -0.785 0.000 0.770 149 P CB 0.705 31.980 31.700 -0.709 0.000 1.206 150 E N 0.398 120.405 120.200 -0.322 0.000 2.458 150 E HA 0.024 4.541 4.350 0.278 0.000 0.264 150 E C -1.701 174.841 176.600 -0.097 0.000 1.097 150 E CA -0.869 55.423 56.400 -0.179 0.000 0.973 150 E CB -0.652 28.804 29.700 -0.406 0.000 0.963 150 E HN 0.456 nan 8.360 nan 0.000 0.451 151 P HA 0.146 nan 4.420 nan 0.000 0.287 151 P C -0.690 176.610 177.300 -0.000 0.000 1.296 151 P CA -0.447 62.637 63.100 -0.027 0.000 0.811 151 P CB 0.846 32.513 31.700 -0.055 0.000 1.211 152 V N -4.059 115.789 119.914 -0.111 0.000 2.994 152 V HA 0.723 5.010 4.120 0.278 0.000 0.318 152 V C -0.352 175.674 176.094 -0.112 0.000 1.085 152 V CA -0.529 61.674 62.300 -0.162 0.000 0.998 152 V CB 1.188 32.769 31.823 -0.402 0.000 1.063 152 V HN 0.467 nan 8.190 nan 0.000 0.447 153 T N 4.148 118.637 114.554 -0.108 0.000 2.809 153 T HA 0.582 5.099 4.350 0.278 0.000 0.296 153 T C -0.409 174.223 174.700 -0.114 0.000 1.015 153 T CA -0.054 61.994 62.100 -0.087 0.000 0.954 153 T CB 0.777 69.606 68.868 -0.066 0.000 0.950 153 T HN 0.802 nan 8.240 nan 0.000 0.450 163 S N -0.380 115.347 115.700 0.045 0.000 3.476 163 S HA -0.214 4.423 4.470 0.278 0.000 0.309 163 S C 1.299 175.914 174.600 0.025 0.000 1.222 163 S CA 1.458 59.669 58.200 0.018 0.000 0.922 163 S CB -1.374 61.836 63.200 0.017 0.000 1.023 163 S HN 0.995 nan 8.310 nan 0.000 0.591 164 G N -0.336 108.492 108.800 0.047 0.000 2.213 164 G HA2 -0.315 3.812 3.960 0.278 0.000 0.226 164 G HA3 -0.315 3.812 3.960 0.278 0.000 0.226 164 G C 0.911 175.843 174.900 0.053 0.000 0.992 164 G CA 0.888 46.016 45.100 0.048 0.000 0.632 164 G HN 1.646 nan 8.290 nan 0.000 0.511 165 S N -0.868 114.866 115.700 0.056 0.000 2.453 165 S HA 0.362 4.999 4.470 0.278 0.000 0.231 165 S C 1.021 175.650 174.600 0.049 0.000 1.005 165 S CA 1.208 59.435 58.200 0.046 0.000 0.949 165 S CB 0.242 63.467 63.200 0.042 0.000 0.774 165 S HN 1.215 nan 8.310 nan 0.000 0.510 166 L N 2.799 124.069 121.223 0.078 0.000 2.272 166 L HA 0.573 5.080 4.340 0.278 0.000 0.284 166 L C 0.648 177.554 176.870 0.060 0.000 1.045 166 L CA -0.014 54.861 54.840 0.058 0.000 0.842 166 L CB 0.986 43.090 42.059 0.075 0.000 1.224 166 L HN 0.294 nan 8.230 nan 0.000 0.430 167 S N 0.478 116.185 115.700 0.013 0.000 2.575 167 S HA 0.264 4.901 4.470 0.278 0.000 0.230 167 S C 0.746 175.314 174.600 -0.053 0.000 1.062 167 S CA -0.151 58.051 58.200 0.003 0.000 0.913 167 S CB -0.043 63.161 63.200 0.007 0.000 0.837 167 S HN 0.490 nan 8.310 nan 0.000 0.487 168 S N 1.772 117.431 115.700 -0.068 0.000 2.576 168 S HA 0.610 5.247 4.470 0.278 0.000 0.276 168 S C 0.810 175.318 174.600 -0.154 0.000 1.339 168 S CA 0.315 58.458 58.200 -0.096 0.000 1.039 168 S CB 0.334 63.492 63.200 -0.071 0.000 0.902 168 S HN 1.257 nan 8.310 nan 0.000 0.516 172 H N 1.912 120.942 119.070 -0.068 0.000 2.800 172 H HA 0.527 5.250 4.556 0.278 0.000 0.322 172 H C -0.611 174.560 175.328 -0.261 0.000 0.979 172 H CA -0.373 55.527 56.048 -0.247 0.000 1.277 172 H CB 2.144 31.696 29.762 -0.350 0.000 1.484 172 H HN 0.577 nan 8.280 nan 0.000 0.512 173 T N 4.998 119.467 114.554 -0.141 0.000 2.758 173 T HA 0.324 4.841 4.350 0.278 0.000 0.285 173 T C 0.241 174.843 174.700 -0.162 0.000 0.981 173 T CA -0.452 61.633 62.100 -0.025 0.000 0.965 173 T CB 0.157 69.056 68.868 0.052 0.000 0.927 173 T HN 0.176 nan 8.240 nan 0.000 0.448 174 F N 3.560 123.578 119.950 0.113 0.000 2.377 174 F HA 0.429 5.123 4.527 0.278 0.000 0.328 174 F C -1.676 174.173 175.800 0.082 0.000 1.094 174 F CA -2.503 55.550 58.000 0.089 0.000 1.093 174 F CB 0.184 39.233 39.000 0.083 0.000 1.214 174 F HN 0.335 nan 8.300 nan 0.000 0.518 175 P HA 0.135 nan 4.420 nan 0.000 0.266 175 P C -0.825 176.591 177.300 0.194 0.000 1.195 175 P CA -0.248 62.952 63.100 0.166 0.000 0.768 175 P CB 0.421 32.202 31.700 0.134 0.000 0.838 176 A N 2.647 125.574 122.820 0.178 0.000 2.366 176 A HA 0.377 4.864 4.320 0.278 0.000 0.249 176 A C -0.207 177.512 177.584 0.225 0.000 1.084 176 A CA -0.193 51.976 52.037 0.220 0.000 0.794 176 A CB 0.284 19.420 19.000 0.227 0.000 1.034 176 A HN 0.441 nan 8.150 nan 0.000 0.491 177 V N 2.344 122.382 119.914 0.206 0.000 2.604 177 V HA 0.573 4.859 4.120 0.278 0.000 0.305 177 V C -0.993 175.135 176.094 0.058 0.000 1.043 177 V CA -0.722 61.657 62.300 0.131 0.000 0.888 177 V CB 1.577 33.441 31.823 0.069 0.000 0.995 177 V HN 0.915 nan 8.190 nan 0.000 0.429 178 L N 5.822 127.009 121.223 -0.060 0.000 2.296 178 L HA 0.737 5.243 4.340 0.278 0.000 0.286 178 L C -0.565 176.176 176.870 -0.215 0.000 1.023 178 L CA 0.363 54.987 54.840 -0.360 0.000 0.812 178 L CB 1.492 43.269 42.059 -0.470 0.000 1.223 178 L HN 0.834 nan 8.230 nan 0.000 0.421 179 Q N 3.576 123.240 119.800 -0.227 0.000 2.263 179 Q HA 0.647 5.153 4.340 0.278 0.000 0.262 179 Q C -0.604 175.304 176.000 -0.155 0.000 0.984 179 Q CA -0.086 55.630 55.803 -0.144 0.000 0.813 179 Q CB 1.606 30.290 28.738 -0.090 0.000 1.299 179 Q HN 0.957 nan 8.270 nan 0.000 0.428 184 L N 0.842 121.918 121.223 -0.244 0.000 2.408 184 L HA 0.481 4.988 4.340 0.278 0.000 0.268 184 L C -0.840 175.839 176.870 -0.319 0.000 0.986 184 L CA -0.906 53.837 54.840 -0.162 0.000 0.820 184 L CB 1.808 43.815 42.059 -0.086 0.000 1.303 184 L HN -0.195 nan 8.230 nan 0.000 0.411 185 Y N 0.490 120.601 120.300 -0.316 0.000 2.335 185 Y HA 0.544 5.261 4.550 0.278 0.000 0.323 185 Y C 0.440 176.052 175.900 -0.480 0.000 1.224 185 Y CA -0.228 57.560 58.100 -0.520 0.000 1.241 185 Y CB 2.043 39.924 38.460 -0.966 0.000 1.235 185 Y HN 0.397 nan 8.280 nan 0.000 0.492 186 T N 4.219 118.765 114.554 -0.013 0.000 2.916 186 T HA 0.612 5.129 4.350 0.278 0.000 0.298 186 T C -1.528 173.304 174.700 0.220 0.000 1.031 186 T CA -0.705 61.476 62.100 0.134 0.000 0.993 186 T CB 1.318 70.240 68.868 0.089 0.000 1.045 186 T HN 0.574 nan 8.240 nan 0.000 0.454 187 L N 2.147 123.540 121.223 0.284 0.000 2.424 187 L HA 0.903 5.410 4.340 0.278 0.000 0.258 187 L C -0.901 176.088 176.870 0.198 0.000 0.995 187 L CA -0.467 54.523 54.840 0.251 0.000 0.821 187 L CB 2.112 44.345 42.059 0.289 0.000 1.383 187 L HN 0.816 nan 8.230 nan 0.000 0.410 188 S N 1.367 117.200 115.700 0.222 0.000 2.632 188 S HA 0.833 5.469 4.470 0.278 0.000 0.289 188 S C -0.925 173.904 174.600 0.381 0.000 1.115 188 S CA -0.654 57.682 58.200 0.227 0.000 0.889 188 S CB 1.810 65.090 63.200 0.132 0.000 1.116 188 S HN 0.751 nan 8.310 nan 0.000 0.486 189 S N 0.507 116.432 115.700 0.374 0.000 2.540 189 S HA 0.784 5.421 4.470 0.278 0.000 0.275 189 S C -0.918 174.002 174.600 0.534 0.000 1.123 189 S CA -0.424 58.069 58.200 0.488 0.000 0.907 189 S CB 1.409 64.865 63.200 0.427 0.000 1.081 189 S HN 1.435 nan 8.310 nan 0.000 0.476 190 S N 2.192 118.168 115.700 0.461 0.000 2.568 190 S HA 0.876 5.512 4.470 0.278 0.000 0.302 190 S C -0.934 173.617 174.600 -0.082 0.000 1.082 190 S CA -0.715 57.621 58.200 0.227 0.000 1.009 190 S CB 1.582 64.930 63.200 0.246 0.000 1.069 190 S HN 1.038 nan 8.310 nan 0.000 0.500 191 V N 1.446 121.098 119.914 -0.438 0.000 2.808 191 V HA 0.731 5.018 4.120 0.278 0.000 0.308 191 V C -1.208 174.622 176.094 -0.441 0.000 1.099 191 V CA -0.118 61.803 62.300 -0.631 0.000 0.920 191 V CB 2.355 33.369 31.823 -1.349 0.000 1.014 191 V HN 1.136 nan 8.190 nan 0.000 0.425 192 T N 5.947 120.318 114.554 -0.305 0.000 2.809 192 T HA 0.683 5.200 4.350 0.278 0.000 0.284 192 T C -0.587 174.013 174.700 -0.167 0.000 0.992 192 T CA -0.249 61.738 62.100 -0.188 0.000 0.957 192 T CB 1.250 70.055 68.868 -0.105 0.000 0.942 192 T HN 1.115 nan 8.240 nan 0.000 0.439 193 V N 0.734 120.570 119.914 -0.130 0.000 3.141 193 V HA 0.877 5.164 4.120 0.278 0.000 0.312 193 V C 0.334 176.414 176.094 -0.023 0.000 1.157 193 V CA -1.284 60.970 62.300 -0.076 0.000 1.041 193 V CB 1.378 33.160 31.823 -0.067 0.000 1.071 193 V HN 0.869 nan 8.190 nan 0.000 0.441 194 T N -0.160 114.394 114.554 -0.001 0.000 2.940 194 T HA 0.179 4.695 4.350 0.278 0.000 0.309 194 T C 1.372 176.100 174.700 0.048 0.000 1.056 194 T CA 0.391 62.501 62.100 0.017 0.000 1.137 194 T CB 0.788 69.665 68.868 0.015 0.000 0.976 194 T HN 1.664 nan 8.240 nan 0.000 0.547 195 S N 1.883 117.613 115.700 0.050 0.000 2.419 195 S HA -0.060 4.577 4.470 0.278 0.000 0.233 195 S C 1.349 175.994 174.600 0.074 0.000 1.016 195 S CA 0.376 58.623 58.200 0.078 0.000 0.974 195 S CB -0.925 62.312 63.200 0.061 0.000 0.786 195 S HN 1.087 nan 8.310 nan 0.000 0.492 199 W N 4.304 125.596 121.300 -0.012 0.000 2.998 199 W HA 0.648 5.475 4.660 0.278 0.000 0.335 199 W C -2.936 173.582 176.519 -0.001 0.000 1.110 199 W CA -1.648 55.693 57.345 -0.006 0.000 1.230 199 W CB 1.647 31.099 29.460 -0.014 0.000 1.405 199 W HN -0.134 nan 8.180 nan 0.000 0.493 203 Q N 0.924 120.699 119.800 -0.041 0.000 2.306 203 Q HA 0.691 5.198 4.340 0.278 0.000 0.269 203 Q C -1.085 174.972 176.000 0.094 0.000 1.053 203 Q CA -0.442 55.379 55.803 0.030 0.000 0.879 203 Q CB 1.809 30.585 28.738 0.063 0.000 1.344 203 Q HN 0.115 nan 8.270 nan 0.000 0.464 204 S N 0.874 116.645 115.700 0.118 0.000 2.499 204 S HA 0.497 5.134 4.470 0.278 0.000 0.279 204 S C -0.577 174.163 174.600 0.233 0.000 1.219 204 S CA -0.388 57.914 58.200 0.171 0.000 1.062 204 S CB 0.219 63.488 63.200 0.116 0.000 0.978 204 S HN 0.299 nan 8.310 nan 0.000 0.489 205 I N 2.953 123.717 120.570 0.322 0.000 2.499 205 I HA 0.379 4.716 4.170 0.278 0.000 0.288 205 I C -0.050 176.251 176.117 0.308 0.000 1.048 205 I CA -0.291 61.180 61.300 0.285 0.000 1.062 205 I CB 2.320 40.431 38.000 0.185 0.000 1.238 205 I HN 0.493 nan 8.210 nan 0.000 0.426 209 N N 3.274 121.768 118.700 -0.343 0.000 2.342 209 N HA 0.747 5.654 4.740 0.278 0.000 0.293 209 N C -1.279 174.096 175.510 -0.224 0.000 1.026 209 N CA -0.666 52.259 53.050 -0.209 0.000 0.857 209 N CB 2.103 40.510 38.487 -0.133 0.000 1.256 209 N HN 0.470 nan 8.380 nan 0.000 0.484 210 V N 0.881 120.687 119.914 -0.180 0.000 2.482 210 V HA 0.752 5.039 4.120 0.278 0.000 0.295 210 V C -0.518 175.499 176.094 -0.128 0.000 1.026 210 V CA -0.847 61.347 62.300 -0.177 0.000 0.856 210 V CB 1.315 33.014 31.823 -0.208 0.000 1.001 210 V HN 0.849 nan 8.190 nan 0.000 0.424 211 A N 3.163 125.918 122.820 -0.109 0.000 2.305 211 A HA 0.691 5.177 4.320 0.278 0.000 0.322 211 A C -0.453 177.104 177.584 -0.044 0.000 1.187 211 A CA -0.448 51.548 52.037 -0.068 0.000 0.825 211 A CB 0.533 19.496 19.000 -0.063 0.000 1.164 211 A HN 0.989 nan 8.150 nan 0.000 0.498 212 H N 5.334 124.321 119.070 -0.139 0.000 2.736 212 H HA 0.269 4.992 4.556 0.278 0.000 0.271 212 H C -2.045 173.233 175.328 -0.084 0.000 1.184 212 H CA -2.013 53.947 56.048 -0.147 0.000 1.378 212 H CB 1.652 31.323 29.762 -0.152 0.000 1.428 212 H HN 0.462 nan 8.280 nan 0.000 0.500 213 P HA -0.153 nan 4.420 nan 0.000 0.216 213 P C 1.340 178.469 177.300 -0.285 0.000 1.150 213 P CA 1.350 64.320 63.100 -0.218 0.000 0.837 213 P CB 0.190 31.800 31.700 -0.150 0.000 0.786 214 A N 0.559 123.078 122.820 -0.502 0.000 2.019 214 A HA -0.123 4.364 4.320 0.278 0.000 0.219 214 A C 2.186 179.640 177.584 -0.217 0.000 1.164 214 A CA 2.116 53.943 52.037 -0.351 0.000 0.644 214 A CB -1.213 17.573 19.000 -0.356 0.000 0.805 214 A HN 0.412 nan 8.150 nan 0.000 0.449 215 S N -2.385 113.175 115.700 -0.233 0.000 2.539 215 S HA 0.264 4.901 4.470 0.278 0.000 0.221 215 S C 0.577 175.178 174.600 0.001 0.000 0.987 215 S CA 0.691 58.897 58.200 0.011 0.000 0.929 215 S CB -0.222 63.112 63.200 0.224 0.000 0.832 215 S HN 0.681 nan 8.310 nan 0.000 0.492 216 S N 1.668 117.338 115.700 -0.050 0.000 3.581 216 S HA -0.137 4.500 4.470 0.278 0.000 0.354 216 S C 0.359 174.956 174.600 -0.006 0.000 1.059 216 S CA 0.999 59.182 58.200 -0.030 0.000 1.060 216 S CB -2.487 60.703 63.200 -0.018 0.000 0.908 216 S HN 1.107 nan 8.310 nan 0.000 0.475 217 T N -1.281 113.279 114.554 0.010 0.000 2.918 217 T HA 0.756 5.273 4.350 0.278 0.000 0.286 217 T C -0.739 173.958 174.700 -0.006 0.000 1.026 217 T CA -0.909 61.199 62.100 0.014 0.000 1.031 217 T CB 2.133 71.024 68.868 0.038 0.000 1.046 217 T HN 0.229 nan 8.240 nan 0.000 0.479 218 K N 1.544 121.932 120.400 -0.021 0.000 2.565 218 K HA 0.619 5.105 4.320 0.278 0.000 0.249 218 K C -1.622 174.951 176.600 -0.045 0.000 0.958 218 K CA -0.791 55.472 56.287 -0.039 0.000 0.806 218 K CB 2.641 35.120 32.500 -0.035 0.000 1.194 218 K HN 0.470 nan 8.250 nan 0.000 0.434 219 V N 2.309 122.184 119.914 -0.066 0.000 2.680 219 V HA 0.389 4.676 4.120 0.278 0.000 0.309 219 V C -0.895 175.150 176.094 -0.082 0.000 1.052 219 V CA -0.864 61.394 62.300 -0.069 0.000 0.908 219 V CB 2.151 33.922 31.823 -0.087 0.000 1.001 219 V HN 0.712 nan 8.190 nan 0.000 0.431 220 D N 3.713 124.076 120.400 -0.060 0.000 2.375 220 D HA 0.496 5.303 4.640 0.278 0.000 0.247 220 D C -0.790 175.487 176.300 -0.038 0.000 1.061 220 D CA -0.626 53.340 54.000 -0.056 0.000 0.834 220 D CB 2.332 43.115 40.800 -0.029 0.000 1.247 220 D HN 0.261 nan 8.370 nan 0.000 0.489 221 K N 1.807 122.182 120.400 -0.043 0.000 2.579 221 K HA 0.225 4.712 4.320 0.278 0.000 0.250 221 K C -0.277 176.349 176.600 0.044 0.000 0.952 221 K CA -0.631 55.656 56.287 -0.000 0.000 0.857 221 K CB 2.753 35.246 32.500 -0.011 0.000 1.123 221 K HN 0.308 nan 8.250 nan 0.000 0.433 222 K N 4.224 124.673 120.400 0.081 0.000 2.350 222 K HA 0.179 4.666 4.320 0.278 0.000 0.279 222 K C 0.345 177.055 176.600 0.185 0.000 1.027 222 K CA -0.442 55.928 56.287 0.138 0.000 0.969 222 K CB 0.537 33.114 32.500 0.128 0.000 0.954 222 K HN 0.339 nan 8.250 nan 0.000 0.474 227 P HA 0.111 nan 4.420 nan 0.000 0.266 227 P C -0.266 177.123 177.300 0.149 0.000 1.195 227 P CA 0.042 63.277 63.100 0.226 0.000 0.768 227 P CB 0.475 32.175 31.700 -0.000 0.000 0.838 228 R N 1.287 121.875 120.500 0.147 0.000 2.537 228 R HA 0.410 4.916 4.340 0.278 0.000 0.280 228 R C 1.157 177.494 176.300 0.062 0.000 1.058 228 R CA 0.038 56.195 56.100 0.094 0.000 1.057 228 R CB 0.208 30.558 30.300 0.084 0.000 0.973 228 R HN 0.589 nan 8.270 nan 0.000 0.438 229 G N 2.728 111.556 108.800 0.046 0.000 2.535 229 G HA2 0.393 4.519 3.960 0.278 0.000 0.303 229 G HA3 0.393 4.519 3.960 0.278 0.000 0.303 229 G C -1.610 173.306 174.900 0.026 0.000 1.237 229 G CA -0.979 44.140 45.100 0.031 0.000 0.986 229 G HN 0.438 nan 8.290 nan 0.000 0.494 230 P HA 0.000 nan 4.420 nan 0.000 0.216 230 P CA 0.000 63.109 63.100 0.016 0.000 0.800 230 P CB 0.000 31.707 31.700 0.012 0.000 0.726