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 2aw4_1_F DATA FIRST_RESID 1 DATA SEQUENCE AKLHDYYKDE VVKKLMTEFN YNSVMQVPRV EKITLNMGVG EAIADKKLLD DATA SEQUENCE NAAADLAAIS GQKPLITKAR KSVAGFKIRQ GYPIGCKVTL RGERMWEFFE DATA SEQUENCE RLITIAVPRI RDFRGLSAKS FDGRGNYSMG VREQIIFPEI DYDKVDRVRG DATA SEQUENCE LDITITTTAK SDEEGRALLA AFDFPFRK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.531 177.584 -0.089 0.000 1.274 1 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 1 A CB 0.000 19.007 19.000 0.012 0.000 0.831 2 K N 1.307 121.671 120.400 -0.061 0.000 2.405 2 K HA 0.259 4.579 4.320 0.000 0.000 0.276 2 K C 0.554 176.971 176.600 -0.304 0.000 1.099 2 K CA 1.157 57.358 56.287 -0.143 0.000 1.120 2 K CB 0.516 33.005 32.500 -0.019 0.000 0.877 2 K HN 1.255 nan 8.250 nan 0.000 0.472 3 L N 0.994 121.699 121.223 -0.863 0.000 2.473 3 L HA -0.360 3.980 4.340 0.000 0.000 0.454 3 L C 1.806 178.179 176.870 -0.828 0.000 0.705 3 L CA 1.448 55.572 54.840 -1.193 0.000 3.161 3 L CB -0.952 40.919 42.059 -0.312 0.000 0.683 3 L HN 0.838 nan 8.230 nan 0.000 0.754 4 H N 0.411 118.900 119.070 -0.968 0.000 2.460 4 H HA -0.172 4.384 4.556 0.000 0.000 0.297 4 H C 1.477 176.392 175.328 -0.689 0.000 1.103 4 H CA 2.643 57.846 56.048 -1.409 0.000 1.292 4 H CB -0.083 28.889 29.762 -1.318 0.000 1.376 4 H HN 0.638 nan 8.280 nan 0.000 0.531 5 D N -1.312 118.784 120.400 -0.506 0.000 2.194 5 D HA -0.089 4.551 4.640 0.000 0.000 0.204 5 D C 1.729 178.026 176.300 -0.005 0.000 0.964 5 D CA 0.811 54.652 54.000 -0.266 0.000 0.846 5 D CB -0.161 40.567 40.800 -0.119 0.000 0.962 5 D HN 0.547 nan 8.370 nan 0.000 0.490 6 Y N -0.675 119.584 120.300 -0.068 0.000 2.241 6 Y HA -0.314 4.236 4.550 0.000 0.000 0.286 6 Y C 1.966 177.905 175.900 0.066 0.000 1.166 6 Y CA 0.254 58.372 58.100 0.030 0.000 1.203 6 Y CB -0.242 38.280 38.460 0.103 0.000 0.977 6 Y HN 0.089 nan 8.280 nan 0.000 0.529 7 Y N 1.639 121.936 120.300 -0.005 0.000 2.026 7 Y HA -0.322 4.228 4.550 0.000 0.000 0.253 7 Y C 2.382 178.262 175.900 -0.033 0.000 1.098 7 Y CA 1.636 59.707 58.100 -0.048 0.000 1.074 7 Y CB -0.513 37.773 38.460 -0.291 0.000 0.971 7 Y HN -0.151 nan 8.280 nan 0.000 0.482 8 K N -0.057 120.517 120.400 0.290 0.000 2.032 8 K HA -0.144 4.176 4.320 0.000 0.000 0.209 8 K C 0.000 176.650 176.600 0.084 0.000 1.048 8 K CA 1.579 57.960 56.287 0.158 0.000 0.927 8 K CB -0.685 31.838 32.500 0.038 0.000 0.712 8 K HN 0.486 nan 8.250 nan 0.000 0.441 9 D N 1.985 122.427 120.400 0.070 0.000 2.483 9 D HA 0.099 4.739 4.640 0.000 0.000 0.220 9 D C -0.388 175.967 176.300 0.092 0.000 1.173 9 D CA 0.169 54.210 54.000 0.069 0.000 0.964 9 D CB 0.813 41.651 40.800 0.064 0.000 1.046 9 D HN 0.112 nan 8.370 nan 0.000 0.517 10 E N -0.519 119.721 120.200 0.066 0.000 3.715 10 E HA -0.126 4.224 4.350 0.000 0.000 0.332 10 E C 0.273 176.909 176.600 0.061 0.000 0.804 10 E CA 0.109 56.540 56.400 0.053 0.000 1.253 10 E CB -1.157 28.563 29.700 0.033 0.000 1.629 10 E HN 0.343 nan 8.360 nan 0.000 0.399 11 V N -1.894 118.050 119.914 0.051 0.000 3.193 11 V HA 0.040 4.160 4.120 0.000 0.000 0.237 11 V C 1.679 177.720 176.094 -0.088 0.000 1.447 11 V CA 0.578 62.882 62.300 0.006 0.000 1.227 11 V CB 0.681 32.548 31.823 0.073 0.000 1.040 11 V HN 0.132 nan 8.190 nan 0.000 0.458 12 V N 0.399 120.254 119.914 -0.098 0.000 2.223 12 V HA -0.120 4.000 4.120 0.000 0.000 0.244 12 V C 1.130 177.229 176.094 0.008 0.000 1.045 12 V CA 1.468 63.720 62.300 -0.080 0.000 1.000 12 V CB -0.450 31.391 31.823 0.030 0.000 0.635 12 V HN 0.402 nan 8.190 nan 0.000 0.445 13 K N 1.705 122.123 120.400 0.030 0.000 2.095 13 K HA 0.108 4.428 4.320 0.000 0.000 0.258 13 K C 0.455 177.071 176.600 0.025 0.000 1.120 13 K CA 0.406 56.718 56.287 0.043 0.000 1.026 13 K CB 0.275 32.800 32.500 0.041 0.000 1.256 13 K HN 0.680 nan 8.250 nan 0.000 0.360 14 K N 0.510 120.927 120.400 0.028 0.000 2.639 14 K HA 0.044 4.364 4.320 0.000 0.000 0.155 14 K C 0.745 177.357 176.600 0.021 0.000 2.086 14 K CA -0.036 56.255 56.287 0.006 0.000 1.353 14 K CB -0.471 32.018 32.500 -0.018 0.000 2.331 14 K HN 0.174 nan 8.250 nan 0.000 0.554 15 L N 1.014 122.271 121.223 0.057 0.000 2.162 15 L HA 0.244 4.584 4.340 0.000 0.000 0.205 15 L C 2.397 179.378 176.870 0.184 0.000 1.086 15 L CA 0.723 55.636 54.840 0.122 0.000 0.778 15 L CB -0.265 41.904 42.059 0.183 0.000 0.928 15 L HN 0.225 nan 8.230 nan 0.000 0.446 16 M N -0.837 118.895 119.600 0.219 0.000 2.358 16 M HA -0.147 4.333 4.480 0.000 0.000 0.264 16 M C 1.897 178.259 176.300 0.102 0.000 1.064 16 M CA 1.573 57.022 55.300 0.248 0.000 1.093 16 M CB -0.725 31.982 32.600 0.178 0.000 1.401 16 M HN 0.267 nan 8.290 nan 0.000 0.440 17 T N -1.032 113.549 114.554 0.045 0.000 3.044 17 T HA 0.002 4.352 4.350 0.000 0.000 0.237 17 T C 0.407 175.085 174.700 -0.036 0.000 1.001 17 T CA 0.210 62.311 62.100 0.002 0.000 1.160 17 T CB 0.272 69.141 68.868 0.003 0.000 0.889 17 T HN 0.169 nan 8.240 nan 0.000 0.442 18 E N 0.675 120.861 120.200 -0.024 0.000 2.229 18 E HA 0.372 4.722 4.350 0.000 0.000 0.283 18 E C 0.099 176.698 176.600 -0.002 0.000 1.030 18 E CA -0.437 55.945 56.400 -0.030 0.000 0.836 18 E CB 0.045 29.734 29.700 -0.018 0.000 1.068 18 E HN 0.270 nan 8.360 nan 0.000 0.401 19 F N 4.426 124.244 119.950 -0.221 0.000 2.424 19 F HA -0.355 4.172 4.527 0.000 0.000 0.678 19 F C 0.070 175.640 175.800 -0.383 0.000 0.491 19 F CA 1.373 59.196 58.000 -0.295 0.000 1.153 19 F CB -1.138 37.629 39.000 -0.388 0.000 1.945 19 F HN 0.725 nan 8.300 nan 0.000 0.265 20 N N 0.613 119.139 118.700 -0.289 0.000 2.590 20 N HA -0.199 4.541 4.740 0.000 0.000 0.273 20 N C -0.462 174.944 175.510 -0.174 0.000 1.210 20 N CA 1.327 54.233 53.050 -0.241 0.000 0.676 20 N CB -1.322 37.059 38.487 -0.176 0.000 0.881 20 N HN 0.712 nan 8.380 nan 0.000 0.550 21 Y N 0.596 121.012 120.300 0.194 0.000 2.956 21 Y HA 0.599 5.149 4.550 0.000 0.000 0.418 21 Y C 1.796 177.749 175.900 0.089 0.000 1.266 21 Y CA -0.488 57.708 58.100 0.158 0.000 1.522 21 Y CB -0.005 38.566 38.460 0.185 0.000 1.524 21 Y HN 0.285 nan 8.280 nan 0.000 0.799 22 N N -2.153 116.743 118.700 0.327 0.000 1.900 22 N HA 0.047 4.787 4.740 0.000 0.000 0.227 22 N C -1.193 174.388 175.510 0.118 0.000 1.411 22 N CA 0.169 53.323 53.050 0.173 0.000 0.780 22 N CB 0.700 39.258 38.487 0.119 0.000 1.082 22 N HN 0.350 nan 8.380 nan 0.000 0.505 23 S N 0.433 116.187 115.700 0.091 0.000 2.456 23 S HA 0.320 4.790 4.470 0.000 0.000 0.316 23 S C 1.195 175.782 174.600 -0.023 0.000 1.089 23 S CA -0.552 57.660 58.200 0.021 0.000 1.101 23 S CB 0.892 64.088 63.200 -0.005 0.000 0.995 23 S HN 0.125 nan 8.310 nan 0.000 0.468 24 V N 4.154 124.075 119.914 0.011 0.000 3.488 24 V HA 0.063 4.183 4.120 0.000 0.000 0.273 24 V C 1.365 177.461 176.094 0.003 0.000 1.209 24 V CA 1.013 63.325 62.300 0.020 0.000 1.179 24 V CB -0.982 30.868 31.823 0.045 0.000 0.842 24 V HN 0.780 nan 8.190 nan 0.000 0.515 25 M N 0.148 119.728 119.600 -0.032 0.000 2.552 25 M HA 0.191 4.671 4.480 0.000 0.000 0.264 25 M C 2.016 178.259 176.300 -0.094 0.000 1.159 25 M CA 1.413 56.694 55.300 -0.030 0.000 1.176 25 M CB -0.289 32.299 32.600 -0.020 0.000 1.327 25 M HN 0.375 nan 8.290 nan 0.000 0.481 26 Q N 0.287 119.968 119.800 -0.198 0.000 2.515 26 Q HA 0.050 4.390 4.340 0.000 0.000 0.212 26 Q C -0.672 174.967 176.000 -0.601 0.000 0.970 26 Q CA 0.024 55.601 55.803 -0.376 0.000 0.941 26 Q CB 0.135 28.594 28.738 -0.465 0.000 0.998 26 Q HN 0.215 nan 8.270 nan 0.000 0.518 27 V N 4.749 124.448 119.914 -0.358 0.000 2.446 27 V HA 0.080 4.200 4.120 0.000 0.000 0.276 27 V C -1.947 174.109 176.094 -0.062 0.000 1.030 27 V CA -1.224 60.943 62.300 -0.222 0.000 1.033 27 V CB 0.411 32.222 31.823 -0.020 0.000 0.993 27 V HN 0.326 nan 8.190 nan 0.000 0.477 28 P HA -0.032 nan 4.420 nan 0.000 0.255 28 P C -0.211 177.198 177.300 0.182 0.000 1.161 28 P CA 0.595 63.721 63.100 0.044 0.000 0.768 28 P CB 0.482 32.214 31.700 0.053 0.000 0.746 29 R N 2.016 122.642 120.500 0.209 0.000 2.674 29 R HA 0.570 4.910 4.340 0.000 0.000 0.266 29 R C -0.497 175.949 176.300 0.244 0.000 1.016 29 R CA -1.153 55.147 56.100 0.334 0.000 1.062 29 R CB 1.479 31.898 30.300 0.200 0.000 1.142 29 R HN 0.215 nan 8.270 nan 0.000 0.517 30 V N 2.111 122.179 119.914 0.257 0.000 2.311 30 V HA 0.113 4.233 4.120 0.000 0.000 0.275 30 V C 0.722 176.751 176.094 -0.107 0.000 1.022 30 V CA -0.237 62.086 62.300 0.038 0.000 0.830 30 V CB 1.054 32.823 31.823 -0.091 0.000 1.012 30 V HN 0.845 nan 8.190 nan 0.000 0.452 31 E N 4.208 124.349 120.200 -0.099 0.000 1.987 31 E HA -0.027 4.323 4.350 0.000 0.000 0.198 31 E C 0.917 177.389 176.600 -0.214 0.000 0.968 31 E CA 1.448 57.775 56.400 -0.122 0.000 0.867 31 E CB 0.295 29.946 29.700 -0.083 0.000 0.819 31 E HN 0.816 nan 8.360 nan 0.000 0.516 32 K N -1.610 118.676 120.400 -0.191 0.000 2.054 32 K HA 0.361 4.681 4.320 0.000 0.000 0.248 32 K C 0.929 177.421 176.600 -0.180 0.000 1.019 32 K CA -0.259 55.895 56.287 -0.220 0.000 0.855 32 K CB 0.725 33.121 32.500 -0.173 0.000 1.473 32 K HN 0.261 nan 8.250 nan 0.000 0.483 33 I N -3.493 116.986 120.570 -0.151 0.000 3.669 33 I HA 0.257 4.427 4.170 0.000 0.000 0.255 33 I C -0.717 175.342 176.117 -0.096 0.000 1.144 33 I CA -0.516 60.727 61.300 -0.094 0.000 1.447 33 I CB 0.470 38.442 38.000 -0.047 0.000 1.622 33 I HN 0.627 nan 8.210 nan 0.000 0.435 34 T N 2.907 117.388 114.554 -0.123 0.000 0.709 34 T HA -0.056 4.294 4.350 0.000 0.000 0.756 34 T C -0.003 174.629 174.700 -0.114 0.000 0.989 34 T CA 0.396 62.424 62.100 -0.119 0.000 3.990 34 T CB -0.724 68.088 68.868 -0.094 0.000 2.255 34 T HN 0.353 nan 8.240 nan 0.000 0.391 35 L N 2.886 124.023 121.223 -0.143 0.000 2.334 35 L HA 0.486 4.826 4.340 0.000 0.000 0.195 35 L C 1.547 178.368 176.870 -0.081 0.000 1.281 35 L CA 0.920 55.684 54.840 -0.126 0.000 1.004 35 L CB -0.248 41.687 42.059 -0.207 0.000 1.119 35 L HN 1.046 nan 8.230 nan 0.000 0.575 36 N N 0.261 118.913 118.700 -0.079 0.000 4.133 36 N HA -0.136 4.604 4.740 0.000 0.000 0.316 36 N C -0.715 174.781 175.510 -0.024 0.000 2.208 36 N CA 0.331 53.352 53.050 -0.049 0.000 2.916 36 N CB -0.022 38.439 38.487 -0.043 0.000 0.314 36 N HN 0.372 nan 8.380 nan 0.000 0.696 37 M N 2.082 121.674 119.600 -0.013 0.000 2.310 37 M HA 0.685 5.165 4.480 0.000 0.000 0.241 37 M C 1.292 177.597 176.300 0.008 0.000 1.162 37 M CA 0.276 55.579 55.300 0.005 0.000 0.958 37 M CB 0.816 33.422 32.600 0.009 0.000 1.348 37 M HN 0.583 nan 8.290 nan 0.000 0.541 38 G N 0.016 108.827 108.800 0.018 0.000 2.607 38 G HA2 0.290 4.250 3.960 0.000 0.000 0.162 38 G HA3 0.290 4.250 3.960 0.000 0.000 0.162 38 G C -0.480 174.444 174.900 0.040 0.000 1.583 38 G CA -0.378 44.738 45.100 0.027 0.000 0.779 38 G HN 0.527 nan 8.290 nan 0.000 0.747 39 V N 2.508 122.452 119.914 0.050 0.000 2.800 39 V HA 0.314 4.434 4.120 0.000 0.000 0.299 39 V C 1.201 177.327 176.094 0.052 0.000 1.151 39 V CA 0.940 63.283 62.300 0.072 0.000 1.297 39 V CB -0.079 31.781 31.823 0.062 0.000 0.835 39 V HN 0.690 nan 8.190 nan 0.000 0.484 40 G N 3.991 112.825 108.800 0.056 0.000 2.644 40 G HA2 0.644 4.604 3.960 0.000 0.000 0.307 40 G HA3 0.644 4.604 3.960 0.000 0.000 0.307 40 G C -0.831 174.051 174.900 -0.030 0.000 1.250 40 G CA -0.809 44.291 45.100 0.000 0.000 0.996 40 G HN 0.711 nan 8.290 nan 0.000 0.489 41 E N 0.339 120.489 120.200 -0.083 0.000 2.194 41 E HA 0.381 4.731 4.350 0.000 0.000 0.284 41 E C 1.141 177.600 176.600 -0.236 0.000 1.035 41 E CA -0.087 56.243 56.400 -0.116 0.000 0.836 41 E CB 1.725 31.361 29.700 -0.107 0.000 1.070 41 E HN 0.484 nan 8.360 nan 0.000 0.401 42 A N 4.273 126.933 122.820 -0.267 0.000 1.892 42 A HA -0.226 4.094 4.320 0.000 0.000 0.218 42 A C 1.743 179.055 177.584 -0.452 0.000 1.188 42 A CA 1.618 53.393 52.037 -0.437 0.000 0.631 42 A CB -0.288 18.465 19.000 -0.413 0.000 0.822 42 A HN 0.706 nan 8.150 nan 0.000 0.447 43 I N -2.019 118.365 120.570 -0.309 0.000 3.039 43 I HA 0.055 4.225 4.170 0.000 0.000 0.270 43 I C 2.528 178.500 176.117 -0.243 0.000 1.150 43 I CA 0.744 61.876 61.300 -0.281 0.000 1.448 43 I CB -0.108 37.798 38.000 -0.156 0.000 1.197 43 I HN 0.279 nan 8.210 nan 0.000 0.450 44 A N -0.047 122.669 122.820 -0.174 0.000 2.239 44 A HA -0.136 4.184 4.320 0.000 0.000 0.209 44 A C 0.985 178.497 177.584 -0.120 0.000 1.171 44 A CA 0.329 52.293 52.037 -0.122 0.000 0.768 44 A CB -0.622 18.330 19.000 -0.080 0.000 0.790 44 A HN 0.393 nan 8.150 nan 0.000 0.478 45 D N -0.127 120.172 120.400 -0.170 0.000 2.356 45 D HA 0.166 4.806 4.640 0.000 0.000 0.272 45 D C 0.408 176.659 176.300 -0.081 0.000 1.337 45 D CA 0.708 54.635 54.000 -0.121 0.000 0.970 45 D CB 0.511 41.224 40.800 -0.145 0.000 1.092 45 D HN 0.274 nan 8.370 nan 0.000 0.516 46 K N 3.441 123.813 120.400 -0.047 0.000 2.023 46 K HA 0.054 4.374 4.320 0.000 0.000 0.310 46 K C 1.227 177.816 176.600 -0.018 0.000 1.445 46 K CA 0.005 56.278 56.287 -0.023 0.000 0.732 46 K CB -0.269 32.216 32.500 -0.026 0.000 3.390 46 K HN 0.059 nan 8.250 nan 0.000 1.134 47 K N 0.933 121.322 120.400 -0.018 0.000 2.031 47 K HA 0.164 4.484 4.320 0.000 0.000 0.205 47 K C 0.012 176.601 176.600 -0.018 0.000 1.049 47 K CA 0.704 56.982 56.287 -0.015 0.000 0.939 47 K CB -0.206 32.285 32.500 -0.014 0.000 0.717 47 K HN 0.282 nan 8.250 nan 0.000 0.438 48 L N 3.280 124.489 121.223 -0.024 0.000 2.500 48 L HA 0.008 4.348 4.340 0.000 0.000 0.272 48 L C 0.336 177.191 176.870 -0.026 0.000 1.149 48 L CA 0.205 55.030 54.840 -0.025 0.000 0.897 48 L CB 0.218 42.259 42.059 -0.031 0.000 1.178 48 L HN 0.418 nan 8.230 nan 0.000 0.473 49 L N 2.040 123.251 121.223 -0.019 0.000 4.406 49 L HA -0.248 4.092 4.340 0.000 0.000 0.406 49 L C 0.723 177.585 176.870 -0.013 0.000 1.133 49 L CA 0.776 55.607 54.840 -0.016 0.000 0.974 49 L CB -1.571 40.476 42.059 -0.019 0.000 2.152 49 L HN 0.826 nan 8.230 nan 0.000 0.736 50 D N -0.765 119.628 120.400 -0.012 0.000 2.392 50 D HA -0.050 4.590 4.640 0.000 0.000 0.206 50 D C 1.414 177.709 176.300 -0.008 0.000 1.046 50 D CA 0.563 54.558 54.000 -0.009 0.000 0.865 50 D CB -0.021 40.775 40.800 -0.007 0.000 0.969 50 D HN 0.544 nan 8.370 nan 0.000 0.509 51 N N 0.944 119.639 118.700 -0.008 0.000 2.398 51 N HA 0.075 4.815 4.740 0.000 0.000 0.188 51 N C 1.377 176.884 175.510 -0.005 0.000 1.122 51 N CA 0.528 53.574 53.050 -0.007 0.000 0.866 51 N CB 0.202 38.684 38.487 -0.008 0.000 0.970 51 N HN 0.290 nan 8.380 nan 0.000 0.462 52 A N 0.392 123.209 122.820 -0.005 0.000 2.067 52 A HA 0.358 4.678 4.320 0.000 0.000 0.217 52 A C 2.233 179.815 177.584 -0.003 0.000 1.156 52 A CA 1.067 53.102 52.037 -0.002 0.000 0.683 52 A CB -0.282 18.716 19.000 -0.003 0.000 0.808 52 A HN 0.409 nan 8.150 nan 0.000 0.455 53 A N -0.599 122.216 122.820 -0.008 0.000 2.095 53 A HA 0.479 4.799 4.320 0.000 0.000 0.212 53 A C 2.297 179.873 177.584 -0.013 0.000 1.162 53 A CA 1.143 53.171 52.037 -0.014 0.000 0.753 53 A CB -0.650 18.340 19.000 -0.017 0.000 0.840 53 A HN 0.859 nan 8.150 nan 0.000 0.468 54 A N 1.685 124.501 122.820 -0.007 0.000 1.948 54 A HA -0.267 4.053 4.320 0.000 0.000 0.220 54 A C 1.792 179.378 177.584 0.004 0.000 1.177 54 A CA 2.006 54.042 52.037 -0.002 0.000 0.636 54 A CB -0.607 18.394 19.000 0.001 0.000 0.815 54 A HN 0.724 nan 8.150 nan 0.000 0.449 55 D N -0.082 120.324 120.400 0.011 0.000 2.085 55 D HA -0.140 4.500 4.640 0.000 0.000 0.199 55 D C 2.064 178.371 176.300 0.011 0.000 0.981 55 D CA 1.147 55.164 54.000 0.028 0.000 0.834 55 D CB -0.867 39.960 40.800 0.045 0.000 0.992 55 D HN 0.424 nan 8.370 nan 0.000 0.457 56 L N 0.875 122.092 121.223 -0.011 0.000 2.189 56 L HA -0.187 4.153 4.340 0.000 0.000 0.214 56 L C 2.569 179.388 176.870 -0.084 0.000 1.097 56 L CA 1.079 55.885 54.840 -0.057 0.000 0.764 56 L CB -0.286 41.735 42.059 -0.063 0.000 0.900 56 L HN 0.064 nan 8.230 nan 0.000 0.436 57 A N -0.017 122.770 122.820 -0.054 0.000 1.830 57 A HA -0.241 4.079 4.320 0.000 0.000 0.214 57 A C 2.409 179.959 177.584 -0.057 0.000 1.218 57 A CA 1.862 53.864 52.037 -0.057 0.000 0.628 57 A CB -1.257 17.723 19.000 -0.034 0.000 0.860 57 A HN 0.452 nan 8.150 nan 0.000 0.454 58 A N -0.922 121.882 122.820 -0.025 0.000 2.032 58 A HA -0.123 4.197 4.320 0.000 0.000 0.221 58 A C 2.058 179.637 177.584 -0.009 0.000 1.165 58 A CA 1.621 53.653 52.037 -0.009 0.000 0.645 58 A CB -0.607 18.403 19.000 0.017 0.000 0.807 58 A HN 0.574 nan 8.150 nan 0.000 0.453 59 I N -0.187 120.370 120.570 -0.021 0.000 2.361 59 I HA -0.164 4.006 4.170 0.000 0.000 0.251 59 I C 1.900 177.935 176.117 -0.136 0.000 1.133 59 I CA 2.077 63.359 61.300 -0.029 0.000 1.413 59 I CB -0.469 37.509 38.000 -0.037 0.000 1.073 59 I HN 0.303 nan 8.210 nan 0.000 0.424 60 S N -0.494 115.085 115.700 -0.203 0.000 2.510 60 S HA 0.283 4.753 4.470 0.000 0.000 0.230 60 S C 1.409 175.936 174.600 -0.123 0.000 1.066 60 S CA 0.645 58.680 58.200 -0.274 0.000 0.941 60 S CB 0.760 63.755 63.200 -0.341 0.000 0.829 60 S HN 0.612 nan 8.310 nan 0.000 0.530 61 G N 0.922 109.669 108.800 -0.088 0.000 2.159 61 G HA2 -0.149 3.811 3.960 0.000 0.000 0.170 61 G HA3 -0.149 3.811 3.960 0.000 0.000 0.170 61 G C -0.006 174.862 174.900 -0.054 0.000 1.007 61 G CA -0.036 45.035 45.100 -0.048 0.000 0.672 61 G HN 0.440 nan 8.290 nan 0.000 0.507 62 Q N -0.886 118.869 119.800 -0.074 0.000 3.082 62 Q HA 0.726 5.066 4.340 0.000 0.000 0.197 62 Q C -0.095 175.871 176.000 -0.057 0.000 1.138 62 Q CA -0.648 55.115 55.803 -0.068 0.000 0.544 62 Q CB 0.588 29.273 28.738 -0.088 0.000 4.702 62 Q HN 0.094 nan 8.270 nan 0.000 0.323 63 K N 1.257 121.622 120.400 -0.058 0.000 2.502 63 K HA 0.407 4.727 4.320 0.000 0.000 0.254 63 K C -2.729 173.838 176.600 -0.054 0.000 0.947 63 K CA -1.854 54.405 56.287 -0.048 0.000 0.834 63 K CB 1.302 33.778 32.500 -0.039 0.000 1.112 63 K HN 0.077 nan 8.250 nan 0.000 0.427 64 P HA 0.021 nan 4.420 nan 0.000 0.272 64 P C -0.202 177.072 177.300 -0.044 0.000 1.254 64 P CA -0.481 62.587 63.100 -0.053 0.000 0.795 64 P CB 0.480 32.153 31.700 -0.044 0.000 1.022 65 L N 0.354 121.551 121.223 -0.042 0.000 2.609 65 L HA 0.288 4.628 4.340 0.000 0.000 0.230 65 L C 1.271 178.127 176.870 -0.024 0.000 1.064 65 L CA 0.881 55.700 54.840 -0.034 0.000 0.873 65 L CB -0.339 41.698 42.059 -0.038 0.000 1.139 65 L HN 0.412 nan 8.230 nan 0.000 0.490 66 I N -1.146 119.410 120.570 -0.023 0.000 3.824 66 I HA -0.463 3.707 4.170 0.000 0.000 0.155 66 I C 0.814 176.927 176.117 -0.005 0.000 0.345 66 I CA 0.611 61.904 61.300 -0.012 0.000 1.249 66 I CB -2.531 35.464 38.000 -0.008 0.000 1.095 66 I HN 0.596 nan 8.210 nan 0.000 0.223 67 T N 0.096 114.645 114.554 -0.010 0.000 0.541 67 T HA -0.285 4.065 4.350 0.000 0.000 0.774 67 T C 0.010 174.713 174.700 0.005 0.000 0.992 67 T CA 1.722 63.819 62.100 -0.005 0.000 4.077 67 T CB -0.237 68.629 68.868 -0.004 0.000 2.303 67 T HN 0.879 nan 8.240 nan 0.000 0.398 68 K N 0.809 121.213 120.400 0.007 0.000 1.754 68 K HA 0.890 5.210 4.320 0.000 0.000 0.264 68 K C -0.499 176.116 176.600 0.025 0.000 0.932 68 K CA -0.874 55.421 56.287 0.013 0.000 0.833 68 K CB 0.878 33.375 32.500 -0.006 0.000 2.355 68 K HN 1.595 nan 8.250 nan 0.000 0.873 69 A N 0.242 123.073 122.820 0.018 0.000 2.488 69 A HA 0.504 4.824 4.320 0.000 0.000 0.298 69 A C -0.772 176.821 177.584 0.015 0.000 1.044 69 A CA -0.852 51.203 52.037 0.031 0.000 0.693 69 A CB 1.616 20.650 19.000 0.057 0.000 1.272 69 A HN 0.648 nan 8.150 nan 0.000 0.402 70 R N 0.902 121.417 120.500 0.025 0.000 2.546 70 R HA 0.144 4.484 4.340 0.000 0.000 0.320 70 R C 0.125 176.441 176.300 0.027 0.000 1.021 70 R CA -0.189 55.921 56.100 0.017 0.000 1.088 70 R CB 0.620 30.928 30.300 0.014 0.000 1.278 70 R HN 0.518 nan 8.270 nan 0.000 0.557 71 K N 1.698 122.124 120.400 0.043 0.000 2.213 71 K HA 0.259 4.579 4.320 0.000 0.000 0.270 71 K C -0.901 175.728 176.600 0.049 0.000 1.002 71 K CA -0.068 56.255 56.287 0.059 0.000 0.868 71 K CB 1.535 34.098 32.500 0.104 0.000 1.093 71 K HN -0.125 nan 8.250 nan 0.000 0.454 72 S N 2.100 117.825 115.700 0.041 0.000 2.617 72 S HA 0.153 4.623 4.470 0.000 0.000 0.283 72 S C 1.517 176.144 174.600 0.044 0.000 1.189 72 S CA -0.718 57.500 58.200 0.031 0.000 1.036 72 S CB 1.542 64.753 63.200 0.018 0.000 1.014 72 S HN 0.494 nan 8.310 nan 0.000 0.522 73 V N 0.521 120.456 119.914 0.036 0.000 2.547 73 V HA -0.406 3.714 4.120 0.000 0.000 0.206 73 V C 1.448 177.577 176.094 0.059 0.000 1.055 73 V CA 1.987 64.312 62.300 0.041 0.000 1.058 73 V CB -2.130 29.709 31.823 0.028 0.000 1.093 73 V HN 1.136 nan 8.190 nan 0.000 0.477 74 A N 0.912 123.767 122.820 0.058 0.000 2.580 74 A HA 0.405 4.725 4.320 0.000 0.000 0.244 74 A C 1.379 179.023 177.584 0.100 0.000 1.045 74 A CA 0.588 52.664 52.037 0.065 0.000 0.761 74 A CB -0.860 18.170 19.000 0.049 0.000 0.962 74 A HN 2.189 nan 8.150 nan 0.000 0.512 75 G N 1.410 110.265 108.800 0.091 0.000 2.167 75 G HA2 -0.139 3.821 3.960 0.000 0.000 0.233 75 G HA3 -0.139 3.821 3.960 0.000 0.000 0.233 75 G C 0.069 175.104 174.900 0.226 0.000 0.493 75 G CA 1.013 46.183 45.100 0.115 0.000 1.034 75 G HN 1.795 nan 8.290 nan 0.000 0.410 76 F N -0.112 119.846 119.950 0.013 0.000 3.491 76 F HA 0.065 4.592 4.527 0.000 0.000 0.355 76 F C 0.848 176.658 175.800 0.017 0.000 1.180 76 F CA -0.295 57.713 58.000 0.012 0.000 0.666 76 F CB -0.106 38.902 39.000 0.014 0.000 1.929 76 F HN 0.333 nan 8.300 nan 0.000 0.441 77 K N 2.637 123.066 120.400 0.049 0.000 4.075 77 K HA -0.136 4.184 4.320 0.000 0.000 0.278 77 K C -1.469 175.056 176.600 -0.126 0.000 0.862 77 K CA 1.096 57.360 56.287 -0.038 0.000 0.762 77 K CB -1.291 31.190 32.500 -0.033 0.000 1.660 77 K HN 0.523 nan 8.250 nan 0.000 0.437 78 I N 0.776 121.313 120.570 -0.054 0.000 2.842 78 I HA 0.245 4.415 4.170 0.000 0.000 0.297 78 I C 0.180 176.337 176.117 0.067 0.000 1.380 78 I CA -0.840 60.486 61.300 0.042 0.000 1.018 78 I CB 2.318 40.264 38.000 -0.091 0.000 1.311 78 I HN 0.159 nan 8.210 nan 0.000 0.439 79 R N 3.061 123.602 120.500 0.069 0.000 2.727 79 R HA 0.261 4.601 4.340 0.000 0.000 0.410 79 R C -0.515 175.756 176.300 -0.048 0.000 1.101 79 R CA -0.264 55.834 56.100 -0.004 0.000 1.045 79 R CB 0.874 31.160 30.300 -0.024 0.000 1.380 79 R HN 0.656 nan 8.270 nan 0.000 0.587 80 Q N -0.073 119.713 119.800 -0.024 0.000 2.451 80 Q HA -0.202 4.138 4.340 0.000 0.000 0.334 80 Q C -0.165 175.775 176.000 -0.100 0.000 1.462 80 Q CA 0.713 56.495 55.803 -0.035 0.000 0.876 80 Q CB -1.128 27.597 28.738 -0.022 0.000 1.125 80 Q HN 0.744 nan 8.270 nan 0.000 0.358 81 G N -0.038 108.668 108.800 -0.156 0.000 3.812 81 G HA2 0.044 4.004 3.960 0.000 0.000 0.149 81 G HA3 0.044 4.004 3.960 0.000 0.000 0.149 81 G C -0.429 174.326 174.900 -0.241 0.000 1.225 81 G CA -0.077 44.880 45.100 -0.238 0.000 0.812 81 G HN 0.310 nan 8.290 nan 0.000 0.753 82 Y N 1.710 121.985 120.300 -0.041 0.000 2.330 82 Y HA 0.246 4.796 4.550 0.000 0.000 0.341 82 Y C -0.484 175.395 175.900 -0.035 0.000 1.278 82 Y CA -1.286 56.788 58.100 -0.044 0.000 1.453 82 Y CB 1.080 39.502 38.460 -0.064 0.000 1.342 82 Y HN -0.020 nan 8.280 nan 0.000 0.590 83 P HA -0.185 nan 4.420 nan 0.000 0.208 83 P C 0.900 178.233 177.300 0.055 0.000 1.203 83 P CA 1.833 64.976 63.100 0.070 0.000 0.920 83 P CB 0.209 31.941 31.700 0.053 0.000 0.769 84 I N -4.131 116.463 120.570 0.041 0.000 6.220 84 I HA -0.238 3.932 4.170 0.000 0.000 0.127 84 I C 0.034 176.164 176.117 0.021 0.000 1.787 84 I CA 0.811 62.123 61.300 0.021 0.000 2.227 84 I CB -2.047 35.965 38.000 0.020 0.000 3.387 84 I HN 0.279 nan 8.210 nan 0.000 0.224 85 G N -1.296 107.512 108.800 0.014 0.000 2.870 85 G HA2 0.655 4.615 3.960 0.000 0.000 0.299 85 G HA3 0.655 4.615 3.960 0.000 0.000 0.299 85 G C -0.378 174.519 174.900 -0.006 0.000 1.324 85 G CA 0.106 45.210 45.100 0.006 0.000 0.808 85 G HN 0.243 nan 8.290 nan 0.000 0.535 86 C N -2.425 116.866 119.300 -0.016 0.000 3.193 86 C HA 0.556 5.016 4.460 0.000 0.000 0.411 86 C C 1.223 176.187 174.990 -0.042 0.000 1.682 86 C CA 1.116 60.117 59.018 -0.029 0.000 2.131 86 C CB -0.228 27.492 27.740 -0.033 0.000 2.471 86 C HN 1.067 nan 8.230 nan 0.000 0.546 87 K N -0.561 119.810 120.400 -0.048 0.000 5.711 87 K HA -0.244 4.076 4.320 0.000 0.000 0.215 87 K C -0.347 176.201 176.600 -0.088 0.000 1.107 87 K CA 1.488 57.739 56.287 -0.060 0.000 0.766 87 K CB -1.667 30.801 32.500 -0.052 0.000 0.675 87 K HN 0.763 nan 8.250 nan 0.000 0.679 88 V N 0.005 119.864 119.914 -0.091 0.000 3.478 88 V HA -0.205 3.915 4.120 0.000 0.000 0.490 88 V C -0.106 175.903 176.094 -0.143 0.000 0.682 88 V CA 1.409 63.637 62.300 -0.120 0.000 2.029 88 V CB -1.477 30.259 31.823 -0.145 0.000 2.466 88 V HN 0.818 nan 8.190 nan 0.000 0.504 89 T N 4.139 118.612 114.554 -0.135 0.000 2.916 89 T HA 0.951 5.301 4.350 0.000 0.000 0.292 89 T C -1.105 173.502 174.700 -0.155 0.000 1.055 89 T CA -1.055 60.958 62.100 -0.144 0.000 1.009 89 T CB 2.273 71.072 68.868 -0.115 0.000 1.118 89 T HN 0.845 nan 8.240 nan 0.000 0.497 90 L N 2.335 123.455 121.223 -0.171 0.000 2.476 90 L HA 0.602 4.942 4.340 0.000 0.000 0.269 90 L C 0.986 177.731 176.870 -0.209 0.000 0.965 90 L CA -0.611 54.122 54.840 -0.178 0.000 0.845 90 L CB 2.199 44.147 42.059 -0.185 0.000 1.259 90 L HN 0.916 nan 8.230 nan 0.000 0.403 91 R N 0.965 121.342 120.500 -0.205 0.000 2.507 91 R HA 0.393 4.733 4.340 0.000 0.000 0.230 91 R C 0.671 176.816 176.300 -0.257 0.000 0.897 91 R CA 0.269 56.225 56.100 -0.240 0.000 1.006 91 R CB 0.425 30.622 30.300 -0.171 0.000 1.341 91 R HN 0.644 nan 8.270 nan 0.000 0.604 92 G N 1.885 110.567 108.800 -0.198 0.000 2.479 92 G HA2 -0.121 3.839 3.960 0.000 0.000 0.275 92 G HA3 -0.121 3.839 3.960 0.000 0.000 0.275 92 G C 0.701 175.491 174.900 -0.184 0.000 1.421 92 G CA 0.205 45.208 45.100 -0.161 0.000 1.059 92 G HN 0.272 nan 8.290 nan 0.000 0.535 93 E N -0.240 119.904 120.200 -0.094 0.000 2.110 93 E HA -0.201 4.149 4.350 0.000 0.000 0.193 93 E C 2.178 178.778 176.600 -0.001 0.000 0.988 93 E CA 0.984 57.377 56.400 -0.012 0.000 0.804 93 E CB -0.220 29.486 29.700 0.010 0.000 0.745 93 E HN 0.477 nan 8.360 nan 0.000 0.458 94 R N -0.064 120.412 120.500 -0.041 0.000 2.357 94 R HA 0.022 4.362 4.340 0.000 0.000 0.202 94 R C 2.286 178.558 176.300 -0.047 0.000 1.047 94 R CA 0.663 56.751 56.100 -0.020 0.000 1.034 94 R CB -0.255 30.022 30.300 -0.037 0.000 0.875 94 R HN 0.308 nan 8.270 nan 0.000 0.473 95 M N -1.284 118.207 119.600 -0.181 0.000 2.248 95 M HA -0.057 4.423 4.480 0.000 0.000 0.265 95 M C 0.828 176.973 176.300 -0.259 0.000 1.079 95 M CA 1.374 56.490 55.300 -0.306 0.000 1.150 95 M CB -0.008 32.230 32.600 -0.603 0.000 1.366 95 M HN 0.234 nan 8.290 nan 0.000 0.433 96 W N 1.128 122.405 121.300 -0.039 0.000 2.425 96 W HA -0.147 4.513 4.660 0.000 0.000 0.277 96 W C 2.202 178.780 176.519 0.098 0.000 1.231 96 W CA 0.984 58.331 57.345 0.003 0.000 1.248 96 W CB -0.222 29.201 29.460 -0.062 0.000 1.117 96 W HN 0.373 nan 8.180 nan 0.000 0.568 97 E N 0.722 121.074 120.200 0.255 0.000 2.005 97 E HA -0.308 4.042 4.350 0.000 0.000 0.198 97 E C 1.864 178.590 176.600 0.209 0.000 1.010 97 E CA 1.721 58.238 56.400 0.194 0.000 0.825 97 E CB -0.849 28.934 29.700 0.138 0.000 0.769 97 E HN 0.151 nan 8.360 nan 0.000 0.456 98 F N -0.245 119.741 119.950 0.060 0.000 2.411 98 F HA -0.110 4.417 4.527 0.000 0.000 0.299 98 F C 1.541 177.437 175.800 0.160 0.000 1.077 98 F CA 0.914 58.936 58.000 0.036 0.000 1.439 98 F CB -0.139 38.827 39.000 -0.056 0.000 1.085 98 F HN 0.150 nan 8.300 nan 0.000 0.564 99 F N 1.272 121.225 119.950 0.005 0.000 2.164 99 F HA -0.007 4.520 4.527 0.000 0.000 0.287 99 F C 2.303 178.120 175.800 0.030 0.000 1.086 99 F CA 1.403 59.410 58.000 0.012 0.000 1.249 99 F CB -0.841 38.229 39.000 0.117 0.000 1.059 99 F HN 0.055 nan 8.300 nan 0.000 0.490 100 E N -0.436 119.889 120.200 0.207 0.000 2.510 100 E HA -0.128 4.222 4.350 0.000 0.000 0.202 100 E C 1.267 177.886 176.600 0.031 0.000 1.072 100 E CA 0.900 57.366 56.400 0.110 0.000 0.883 100 E CB -0.497 29.281 29.700 0.130 0.000 0.818 100 E HN 0.159 nan 8.360 nan 0.000 0.548 101 R N -0.103 120.377 120.500 -0.035 0.000 2.629 101 R HA 0.331 4.671 4.340 0.000 0.000 0.386 101 R C 0.375 176.594 176.300 -0.135 0.000 1.071 101 R CA 0.006 56.071 56.100 -0.058 0.000 1.104 101 R CB 0.287 30.574 30.300 -0.021 0.000 1.370 101 R HN 0.313 nan 8.270 nan 0.000 0.574 102 L N -0.610 120.499 121.223 -0.190 0.000 3.031 102 L HA 0.226 4.566 4.340 0.000 0.000 0.167 102 L C 1.867 178.665 176.870 -0.120 0.000 1.203 102 L CA 0.505 55.251 54.840 -0.157 0.000 0.857 102 L CB -0.121 41.776 42.059 -0.270 0.000 1.368 102 L HN 0.009 nan 8.230 nan 0.000 0.534 103 I N -1.463 119.000 120.570 -0.178 0.000 2.145 103 I HA -0.287 3.883 4.170 0.000 0.000 0.244 103 I C 1.948 178.060 176.117 -0.008 0.000 1.075 103 I CA 2.234 63.495 61.300 -0.065 0.000 1.332 103 I CB -1.580 36.389 38.000 -0.052 0.000 1.033 103 I HN 0.309 nan 8.210 nan 0.000 0.410 104 T N 2.034 116.579 114.554 -0.015 0.000 2.643 104 T HA 0.174 4.524 4.350 0.000 0.000 0.256 104 T C 1.044 175.714 174.700 -0.050 0.000 1.061 104 T CA 0.889 62.984 62.100 -0.007 0.000 1.163 104 T CB -0.412 68.463 68.868 0.012 0.000 0.865 104 T HN 0.167 nan 8.240 nan 0.000 0.407 105 I N 1.696 122.233 120.570 -0.055 0.000 2.352 105 I HA 0.386 4.556 4.170 0.000 0.000 0.290 105 I C 0.949 176.968 176.117 -0.164 0.000 1.036 105 I CA -0.488 60.759 61.300 -0.088 0.000 1.336 105 I CB 0.648 38.624 38.000 -0.041 0.000 1.407 105 I HN 0.437 nan 8.210 nan 0.000 0.497 106 A N 4.481 127.163 122.820 -0.230 0.000 2.798 106 A HA -0.173 4.147 4.320 0.000 0.000 0.282 106 A C 1.465 178.844 177.584 -0.342 0.000 1.464 106 A CA 1.005 52.844 52.037 -0.330 0.000 0.844 106 A CB -2.001 16.745 19.000 -0.425 0.000 1.006 106 A HN 0.600 nan 8.150 nan 0.000 0.577 107 V N 0.606 120.359 119.914 -0.269 0.000 2.407 107 V HA -0.122 3.998 4.120 0.000 0.000 0.248 107 V C -0.314 175.482 176.094 -0.496 0.000 1.055 107 V CA 2.487 64.683 62.300 -0.174 0.000 1.049 107 V CB -0.858 30.955 31.823 -0.016 0.000 0.662 107 V HN 0.737 nan 8.190 nan 0.000 0.455 108 P HA 0.102 nan 4.420 nan 0.000 0.228 108 P C 0.716 177.597 177.300 -0.698 0.000 1.764 108 P CA 0.092 62.148 63.100 -1.740 0.000 0.929 108 P CB 0.312 31.155 31.700 -1.429 0.000 1.675 109 R N 0.797 121.058 120.500 -0.398 0.000 2.153 109 R HA 0.119 4.459 4.340 0.000 0.000 0.218 109 R C 0.903 177.147 176.300 -0.093 0.000 1.072 109 R CA 0.887 56.856 56.100 -0.218 0.000 0.990 109 R CB -0.761 29.413 30.300 -0.211 0.000 0.889 109 R HN 0.210 nan 8.270 nan 0.000 0.452 110 I N 0.661 121.228 120.570 -0.005 0.000 2.488 110 I HA 0.234 4.404 4.170 0.000 0.000 0.299 110 I C 1.151 177.325 176.117 0.095 0.000 0.984 110 I CA -0.765 60.568 61.300 0.055 0.000 1.250 110 I CB 1.490 39.539 38.000 0.082 0.000 1.389 110 I HN -0.050 nan 8.210 nan 0.000 0.488 111 R N 1.889 122.426 120.500 0.063 0.000 2.249 111 R HA -0.125 4.215 4.340 0.000 0.000 0.230 111 R C 0.777 177.125 176.300 0.080 0.000 1.121 111 R CA 1.380 57.518 56.100 0.062 0.000 0.997 111 R CB -0.313 30.011 30.300 0.039 0.000 0.867 111 R HN 0.523 nan 8.270 nan 0.000 0.465 112 D N -0.783 119.671 120.400 0.090 0.000 2.427 112 D HA -0.009 4.631 4.640 0.000 0.000 0.224 112 D C -0.651 175.703 176.300 0.090 0.000 1.157 112 D CA -0.132 53.910 54.000 0.070 0.000 0.828 112 D CB -0.091 40.737 40.800 0.046 0.000 0.974 112 D HN 0.044 nan 8.370 nan 0.000 0.498 113 F N 0.989 120.936 119.950 -0.006 0.000 2.410 113 F HA 0.283 4.810 4.527 0.000 0.000 0.334 113 F C 1.393 177.189 175.800 -0.006 0.000 1.134 113 F CA 0.090 58.085 58.000 -0.009 0.000 1.227 113 F CB 1.002 39.995 39.000 -0.012 0.000 1.194 113 F HN -0.248 nan 8.300 nan 0.000 0.571 114 R N 1.522 121.384 120.500 -1.064 0.000 2.284 114 R HA 0.345 4.685 4.340 0.000 0.000 0.204 114 R C -0.487 175.334 176.300 -0.798 0.000 0.736 114 R CA 0.534 56.261 56.100 -0.622 0.000 1.059 114 R CB 0.183 30.307 30.300 -0.293 0.000 1.581 114 R HN 1.136 nan 8.270 nan 0.000 0.450 115 G N -0.115 107.812 108.800 -1.454 0.000 2.325 115 G HA2 0.082 4.042 3.960 0.000 0.000 0.285 115 G HA3 0.082 4.042 3.960 0.000 0.000 0.285 115 G C -1.761 172.816 174.900 -0.540 0.000 1.303 115 G CA -0.624 44.030 45.100 -0.744 0.000 0.970 115 G HN 0.033 nan 8.290 nan 0.000 0.490 116 L N 0.637 121.585 121.223 -0.458 0.000 2.343 116 L HA 0.624 4.964 4.340 0.000 0.000 0.275 116 L C 1.246 177.774 176.870 -0.570 0.000 1.056 116 L CA -0.712 53.757 54.840 -0.618 0.000 0.804 116 L CB 1.668 42.991 42.059 -1.227 0.000 1.203 116 L HN 0.640 nan 8.230 nan 0.000 0.440 117 S N 1.078 116.572 115.700 -0.344 0.000 2.546 117 S HA 0.135 4.605 4.470 0.000 0.000 0.290 117 S C 1.028 175.538 174.600 -0.150 0.000 1.262 117 S CA 0.138 58.247 58.200 -0.152 0.000 1.083 117 S CB 0.834 64.051 63.200 0.029 0.000 0.859 117 S HN 0.705 nan 8.310 nan 0.000 0.495 118 A N 6.420 129.224 122.820 -0.027 0.000 1.828 118 A HA -0.013 4.308 4.320 0.000 0.000 0.215 118 A C 1.208 178.854 177.584 0.104 0.000 1.203 118 A CA 1.096 53.199 52.037 0.110 0.000 0.614 118 A CB -0.459 18.580 19.000 0.065 0.000 0.844 118 A HN 0.857 nan 8.150 nan 0.000 0.445 119 K N 1.350 121.796 120.400 0.077 0.000 2.449 119 K HA 0.155 4.475 4.320 0.000 0.000 0.237 119 K C 0.053 176.762 176.600 0.182 0.000 1.265 119 K CA 0.540 56.889 56.287 0.103 0.000 1.193 119 K CB -0.203 32.335 32.500 0.063 0.000 1.515 119 K HN 0.535 nan 8.250 nan 0.000 0.259 120 S N -0.430 115.465 115.700 0.325 0.000 2.960 120 S HA 0.196 4.666 4.470 0.000 0.000 0.256 120 S C -0.094 174.818 174.600 0.519 0.000 1.017 120 S CA -0.685 57.749 58.200 0.391 0.000 1.144 120 S CB -0.056 63.419 63.200 0.458 0.000 1.109 120 S HN 0.124 nan 8.310 nan 0.000 0.638 121 F N 4.787 124.868 119.950 0.220 0.000 2.504 121 F HA 0.231 4.758 4.527 0.000 0.000 0.369 121 F C 1.533 177.417 175.800 0.140 0.000 1.082 121 F CA -1.299 56.824 58.000 0.206 0.000 1.216 121 F CB 0.603 39.698 39.000 0.159 0.000 1.108 121 F HN 0.275 nan 8.300 nan 0.000 0.554 122 D N 1.609 122.106 120.400 0.162 0.000 2.421 122 D HA -0.121 4.519 4.640 0.000 0.000 0.223 122 D C 1.662 178.028 176.300 0.109 0.000 0.979 122 D CA 1.137 55.196 54.000 0.098 0.000 0.959 122 D CB -0.288 40.529 40.800 0.028 0.000 0.874 122 D HN 0.819 nan 8.370 nan 0.000 0.513 123 G N 0.575 109.472 108.800 0.160 0.000 2.254 123 G HA2 -0.340 3.620 3.960 0.000 0.000 0.225 123 G HA3 -0.340 3.620 3.960 0.000 0.000 0.225 123 G C 1.223 176.196 174.900 0.121 0.000 1.003 123 G CA 0.265 45.442 45.100 0.128 0.000 0.622 123 G HN 0.530 nan 8.290 nan 0.000 0.507 124 R N -0.265 120.304 120.500 0.116 0.000 2.544 124 R HA 0.474 4.814 4.340 0.000 0.000 0.303 124 R C 1.635 178.004 176.300 0.115 0.000 0.939 124 R CA 1.250 57.409 56.100 0.100 0.000 1.102 124 R CB 0.508 30.846 30.300 0.064 0.000 1.440 124 R HN 1.061 nan 8.270 nan 0.000 0.532 125 G N -0.240 108.641 108.800 0.135 0.000 4.172 125 G HA2 -0.174 3.786 3.960 0.000 0.000 0.204 125 G HA3 -0.174 3.786 3.960 0.000 0.000 0.204 125 G C -0.465 174.348 174.900 -0.144 0.000 1.256 125 G CA -0.598 44.568 45.100 0.111 0.000 0.886 125 G HN 0.286 nan 8.290 nan 0.000 0.344 126 N N -0.121 118.503 118.700 -0.125 0.000 2.297 126 N HA 0.429 5.169 4.740 0.000 0.000 0.232 126 N C -0.829 174.496 175.510 -0.309 0.000 1.311 126 N CA 0.560 53.497 53.050 -0.188 0.000 0.897 126 N CB 0.526 38.960 38.487 -0.090 0.000 1.137 126 N HN 0.445 nan 8.380 nan 0.000 0.449 127 Y N -0.746 119.347 120.300 -0.345 0.000 2.421 127 Y HA 0.338 4.888 4.550 0.000 0.000 0.339 127 Y C -1.407 174.457 175.900 -0.061 0.000 0.996 127 Y CA -0.903 57.042 58.100 -0.258 0.000 1.046 127 Y CB 1.303 39.598 38.460 -0.275 0.000 1.226 127 Y HN 0.332 nan 8.280 nan 0.000 0.445 128 S N 7.854 123.187 115.700 -0.612 0.000 2.410 128 S HA 0.417 4.888 4.470 0.000 0.000 0.304 128 S C -0.201 173.820 174.600 -0.964 0.000 1.095 128 S CA -0.693 57.138 58.200 -0.615 0.000 1.089 128 S CB 0.531 63.592 63.200 -0.233 0.000 0.968 128 S HN 0.873 nan 8.310 nan 0.000 0.480 129 M N 3.152 122.237 119.600 -0.858 0.000 2.159 129 M HA 0.599 5.079 4.480 0.000 0.000 0.293 129 M C 0.898 177.129 176.300 -0.115 0.000 1.186 129 M CA 0.401 55.458 55.300 -0.405 0.000 1.073 129 M CB 0.595 33.156 32.600 -0.065 0.000 1.419 129 M HN 0.740 nan 8.290 nan 0.000 0.490 130 G N -0.456 108.362 108.800 0.030 0.000 3.064 130 G HA2 0.483 4.443 3.960 0.000 0.000 0.151 130 G HA3 0.483 4.443 3.960 0.000 0.000 0.151 130 G C -0.368 174.586 174.900 0.090 0.000 1.489 130 G CA 0.202 45.330 45.100 0.046 0.000 1.066 130 G HN 0.865 nan 8.290 nan 0.000 0.740 131 V N 0.382 120.351 119.914 0.092 0.000 3.665 131 V HA -0.147 3.973 4.120 0.000 0.000 0.523 131 V C 1.301 177.443 176.094 0.081 0.000 0.682 131 V CA 0.860 63.218 62.300 0.096 0.000 2.080 131 V CB -0.223 31.673 31.823 0.122 0.000 2.492 131 V HN 0.875 nan 8.190 nan 0.000 0.514 132 R N 0.190 120.733 120.500 0.071 0.000 2.140 132 R HA 0.320 4.660 4.340 0.000 0.000 0.200 132 R C 0.760 177.099 176.300 0.065 0.000 1.069 132 R CA 1.880 58.016 56.100 0.061 0.000 1.088 132 R CB 0.654 30.982 30.300 0.047 0.000 1.012 132 R HN 0.889 nan 8.270 nan 0.000 0.500 133 E N -1.314 118.926 120.200 0.066 0.000 2.109 133 E HA 0.288 4.638 4.350 0.000 0.000 0.168 133 E C -1.118 175.527 176.600 0.076 0.000 1.133 133 E CA -0.495 55.947 56.400 0.070 0.000 0.857 133 E CB 0.810 30.541 29.700 0.051 0.000 2.101 133 E HN 0.031 nan 8.360 nan 0.000 0.480 134 Q N -0.740 119.108 119.800 0.080 0.000 0.390 134 Q HA -0.204 4.136 4.340 0.000 0.000 0.296 134 Q C 0.488 176.579 176.000 0.151 0.000 1.087 134 Q CA 1.206 57.077 55.803 0.113 0.000 0.275 134 Q CB -1.363 27.423 28.738 0.080 0.000 5.572 134 Q HN 0.719 nan 8.270 nan 0.000 0.308 135 I N -0.286 120.417 120.570 0.222 0.000 2.810 135 I HA -0.090 4.080 4.170 0.000 0.000 0.262 135 I C 1.414 177.574 176.117 0.072 0.000 1.131 135 I CA 1.143 62.590 61.300 0.244 0.000 1.453 135 I CB 0.217 38.453 38.000 0.394 0.000 1.161 135 I HN 0.744 nan 8.210 nan 0.000 0.444 136 I N -0.327 120.159 120.570 -0.140 0.000 3.948 136 I HA -0.360 3.810 4.170 0.000 0.000 0.138 136 I C -0.201 175.492 176.117 -0.706 0.000 0.375 136 I CA 1.561 62.549 61.300 -0.520 0.000 1.240 136 I CB -1.333 36.188 38.000 -0.799 0.000 1.093 136 I HN 0.156 nan 8.210 nan 0.000 0.205 137 F N 1.393 121.369 119.950 0.043 0.000 2.523 137 F HA 0.476 5.003 4.527 0.000 0.000 0.322 137 F C -2.119 173.702 175.800 0.035 0.000 1.361 137 F CA -2.196 55.833 58.000 0.047 0.000 1.151 137 F CB -0.032 39.051 39.000 0.139 0.000 1.391 137 F HN -0.186 nan 8.300 nan 0.000 0.566 138 P HA 0.003 nan 4.420 nan 0.000 0.264 138 P C 0.177 177.513 177.300 0.060 0.000 1.179 138 P CA 0.589 63.676 63.100 -0.021 0.000 0.763 138 P CB 0.449 32.029 31.700 -0.201 0.000 0.806 139 E N 1.538 121.789 120.200 0.085 0.000 2.982 139 E HA 0.153 4.503 4.350 0.000 0.000 0.153 139 E C -0.780 175.885 176.600 0.107 0.000 0.973 139 E CA -0.037 56.415 56.400 0.086 0.000 1.470 139 E CB -1.083 28.674 29.700 0.094 0.000 0.986 139 E HN 0.273 nan 8.360 nan 0.000 0.358 140 I N 0.670 121.328 120.570 0.146 0.000 2.894 140 I HA 0.223 4.393 4.170 0.000 0.000 0.302 140 I C 0.510 176.741 176.117 0.191 0.000 1.188 140 I CA -0.966 60.440 61.300 0.177 0.000 1.014 140 I CB 1.996 40.147 38.000 0.250 0.000 1.242 140 I HN -0.166 nan 8.210 nan 0.000 0.430 141 D N 1.889 122.372 120.400 0.138 0.000 2.221 141 D HA -0.207 4.433 4.640 0.000 0.000 0.204 141 D C 0.108 176.527 176.300 0.198 0.000 0.982 141 D CA 1.512 55.584 54.000 0.120 0.000 0.857 141 D CB -0.162 40.681 40.800 0.072 0.000 0.934 141 D HN 0.442 nan 8.370 nan 0.000 0.475 142 Y N 0.195 120.505 120.300 0.017 0.000 3.038 142 Y HA -0.244 4.306 4.550 0.000 0.000 0.176 142 Y C -0.502 175.404 175.900 0.011 0.000 1.628 142 Y CA 0.440 58.549 58.100 0.015 0.000 1.020 142 Y CB -1.714 36.754 38.460 0.013 0.000 1.423 142 Y HN 0.141 nan 8.280 nan 0.000 0.418 143 D N -2.115 118.261 120.400 -0.040 0.000 2.936 143 D HA 0.194 4.834 4.640 0.000 0.000 0.297 143 D C 0.675 176.937 176.300 -0.063 0.000 1.677 143 D CA -0.181 53.798 54.000 -0.035 0.000 0.821 143 D CB 0.071 40.878 40.800 0.012 0.000 1.358 143 D HN 0.343 nan 8.370 nan 0.000 0.448 144 K N 0.988 121.319 120.400 -0.114 0.000 2.558 144 K HA 0.116 4.436 4.320 0.000 0.000 0.215 144 K C 0.258 176.784 176.600 -0.124 0.000 1.298 144 K CA 0.033 56.265 56.287 -0.092 0.000 1.008 144 K CB 1.570 34.039 32.500 -0.052 0.000 1.073 144 K HN 0.124 nan 8.250 nan 0.000 0.606 145 V N 0.814 120.596 119.914 -0.220 0.000 2.843 145 V HA 0.036 4.156 4.120 0.000 0.000 0.305 145 V C -0.366 175.659 176.094 -0.115 0.000 1.120 145 V CA 0.604 62.782 62.300 -0.203 0.000 1.254 145 V CB 0.594 32.228 31.823 -0.315 0.000 0.901 145 V HN 0.151 nan 8.190 nan 0.000 0.503 146 D N 3.950 124.305 120.400 -0.074 0.000 2.938 146 D HA 0.175 4.815 4.640 0.000 0.000 0.369 146 D C 0.635 176.916 176.300 -0.032 0.000 1.301 146 D CA -0.456 53.516 54.000 -0.047 0.000 0.805 146 D CB 0.189 40.969 40.800 -0.034 0.000 1.161 146 D HN 0.731 nan 8.370 nan 0.000 0.474 147 R N 1.211 121.690 120.500 -0.035 0.000 3.013 147 R HA -0.175 4.165 4.340 0.000 0.000 0.232 147 R C -0.618 175.682 176.300 0.001 0.000 0.854 147 R CA 0.093 56.185 56.100 -0.013 0.000 0.580 147 R CB -1.684 28.612 30.300 -0.006 0.000 1.030 147 R HN 0.107 nan 8.270 nan 0.000 0.489 148 V N 5.260 125.175 119.914 0.001 0.000 2.519 148 V HA -0.111 4.009 4.120 0.000 0.000 0.258 148 V C 1.270 177.378 176.094 0.024 0.000 0.989 148 V CA 0.519 62.825 62.300 0.011 0.000 1.170 148 V CB -0.264 31.567 31.823 0.014 0.000 1.066 148 V HN 0.395 nan 8.190 nan 0.000 0.469 149 R N 4.590 125.102 120.500 0.019 0.000 2.114 149 R HA -0.222 4.118 4.340 0.000 0.000 0.164 149 R C 1.446 177.767 176.300 0.035 0.000 0.443 149 R CA 0.928 57.043 56.100 0.025 0.000 0.438 149 R CB -1.800 28.511 30.300 0.019 0.000 1.627 149 R HN 1.116 nan 8.270 nan 0.000 0.550 150 G N 0.607 109.435 108.800 0.047 0.000 2.572 150 G HA2 -0.280 3.680 3.960 0.000 0.000 0.547 150 G HA3 -0.280 3.680 3.960 0.000 0.000 0.547 150 G C -0.136 174.810 174.900 0.077 0.000 1.354 150 G CA 0.653 45.792 45.100 0.065 0.000 0.935 150 G HN 0.512 nan 8.290 nan 0.000 0.528 151 L N -0.869 120.403 121.223 0.081 0.000 2.592 151 L HA 0.476 4.816 4.340 0.000 0.000 0.258 151 L C 0.105 177.013 176.870 0.063 0.000 0.926 151 L CA -0.338 54.552 54.840 0.084 0.000 0.885 151 L CB 2.090 44.245 42.059 0.160 0.000 1.380 151 L HN 0.663 nan 8.230 nan 0.000 0.415 152 D N 1.922 122.340 120.400 0.030 0.000 2.999 152 D HA 0.440 5.080 4.640 0.000 0.000 0.273 152 D C -0.021 176.274 176.300 -0.008 0.000 1.485 152 D CA 0.700 54.703 54.000 0.004 0.000 1.101 152 D CB 0.596 41.386 40.800 -0.017 0.000 1.109 152 D HN 0.500 nan 8.370 nan 0.000 0.368 153 I N 0.447 121.001 120.570 -0.028 0.000 8.900 153 I HA -0.236 3.934 4.170 0.000 0.000 0.126 153 I C -1.162 174.902 176.117 -0.088 0.000 1.856 153 I CA 0.203 61.484 61.300 -0.033 0.000 2.051 153 I CB -0.843 37.193 38.000 0.058 0.000 3.903 153 I HN 0.048 nan 8.210 nan 0.000 0.173 154 T N 7.559 122.056 114.554 -0.095 0.000 3.103 154 T HA 0.478 4.828 4.350 0.000 0.000 0.352 154 T C 0.051 174.695 174.700 -0.093 0.000 1.048 154 T CA -0.525 61.487 62.100 -0.146 0.000 1.175 154 T CB 0.476 69.261 68.868 -0.138 0.000 1.029 154 T HN 0.415 nan 8.240 nan 0.000 0.498 155 I N 3.052 123.596 120.570 -0.044 0.000 2.845 155 I HA -0.013 4.157 4.170 0.000 0.000 0.290 155 I C 0.834 176.923 176.117 -0.048 0.000 1.202 155 I CA 0.636 61.929 61.300 -0.011 0.000 1.406 155 I CB 0.025 38.090 38.000 0.109 0.000 1.383 155 I HN 0.409 nan 8.210 nan 0.000 0.549 156 T N 5.255 119.763 114.554 -0.076 0.000 2.806 156 T HA 0.465 4.815 4.350 0.000 0.000 0.290 156 T C 0.278 174.941 174.700 -0.062 0.000 0.966 156 T CA -0.521 61.538 62.100 -0.069 0.000 1.060 156 T CB 1.216 70.041 68.868 -0.071 0.000 0.927 156 T HN 0.796 nan 8.240 nan 0.000 0.485 157 T N -1.555 112.979 114.554 -0.034 0.000 2.896 157 T HA 0.460 4.810 4.350 0.000 0.000 0.297 157 T C 0.852 175.558 174.700 0.010 0.000 1.108 157 T CA -0.729 61.370 62.100 -0.001 0.000 1.004 157 T CB 1.501 70.393 68.868 0.039 0.000 1.159 157 T HN 0.450 nan 8.240 nan 0.000 0.499 158 T N -0.572 113.999 114.554 0.028 0.000 3.434 158 T HA 0.452 4.802 4.350 0.000 0.000 0.249 158 T C 0.840 175.554 174.700 0.024 0.000 1.050 158 T CA -0.162 61.950 62.100 0.021 0.000 0.952 158 T CB -1.162 67.719 68.868 0.021 0.000 1.046 158 T HN 1.051 nan 8.240 nan 0.000 0.590 159 A N 1.389 124.232 122.820 0.037 0.000 2.524 159 A HA 0.362 4.682 4.320 0.000 0.000 0.250 159 A C 1.309 178.916 177.584 0.038 0.000 1.078 159 A CA -0.473 51.592 52.037 0.047 0.000 0.761 159 A CB 0.260 19.311 19.000 0.086 0.000 1.012 159 A HN 0.437 nan 8.150 nan 0.000 0.500 160 K N 1.406 121.816 120.400 0.016 0.000 1.991 160 K HA -0.069 4.251 4.320 0.000 0.000 0.212 160 K C 1.170 177.803 176.600 0.054 0.000 1.049 160 K CA 1.942 58.244 56.287 0.026 0.000 0.932 160 K CB -0.192 32.313 32.500 0.008 0.000 0.717 160 K HN 0.905 nan 8.250 nan 0.000 0.441 161 S N -1.464 114.277 115.700 0.067 0.000 2.697 161 S HA 0.297 4.767 4.470 0.000 0.000 0.289 161 S C 0.434 175.124 174.600 0.149 0.000 1.149 161 S CA -0.747 57.513 58.200 0.100 0.000 0.850 161 S CB 1.514 64.772 63.200 0.096 0.000 1.151 161 S HN 0.108 nan 8.310 nan 0.000 0.491 162 D N 0.745 121.243 120.400 0.164 0.000 2.327 162 D HA -0.193 4.447 4.640 0.000 0.000 0.205 162 D C 1.596 177.986 176.300 0.151 0.000 1.036 162 D CA 2.378 56.511 54.000 0.223 0.000 0.897 162 D CB -0.224 40.664 40.800 0.146 0.000 1.117 162 D HN 0.763 nan 8.370 nan 0.000 0.471 163 E N -0.316 119.915 120.200 0.050 0.000 2.265 163 E HA -0.169 4.181 4.350 0.000 0.000 0.196 163 E C 1.912 178.527 176.600 0.024 0.000 0.996 163 E CA 0.345 56.734 56.400 -0.017 0.000 0.832 163 E CB 0.013 29.708 29.700 -0.009 0.000 0.756 163 E HN 0.332 nan 8.360 nan 0.000 0.491 164 E N 0.709 120.951 120.200 0.070 0.000 2.160 164 E HA -0.115 4.235 4.350 0.000 0.000 0.195 164 E C 1.201 177.815 176.600 0.024 0.000 0.991 164 E CA 0.866 57.279 56.400 0.021 0.000 0.810 164 E CB -0.083 29.600 29.700 -0.027 0.000 0.742 164 E HN 0.220 nan 8.360 nan 0.000 0.466 165 G N -0.354 108.527 108.800 0.136 0.000 2.580 165 G HA2 0.084 4.044 3.960 0.000 0.000 0.225 165 G HA3 0.084 4.044 3.960 0.000 0.000 0.225 165 G C 0.379 175.369 174.900 0.150 0.000 1.521 165 G CA 0.586 45.858 45.100 0.287 0.000 1.068 165 G HN 0.266 nan 8.290 nan 0.000 0.564 166 R N -1.773 118.881 120.500 0.257 0.000 1.207 166 R HA -0.337 4.003 4.340 0.000 0.000 0.017 166 R C 2.285 178.491 176.300 -0.157 0.000 0.961 166 R CA 1.806 57.789 56.100 -0.195 0.000 1.977 166 R CB -1.953 28.069 30.300 -0.463 0.000 0.138 166 R HN 0.837 nan 8.270 nan 0.000 0.729 167 A N 1.711 124.448 122.820 -0.139 0.000 2.084 167 A HA -0.100 4.220 4.320 0.000 0.000 0.221 167 A C 2.263 179.768 177.584 -0.131 0.000 1.161 167 A CA 2.153 54.103 52.037 -0.146 0.000 0.653 167 A CB -0.642 18.308 19.000 -0.083 0.000 0.802 167 A HN 0.373 nan 8.150 nan 0.000 0.457 168 L N -1.472 119.731 121.223 -0.033 0.000 2.022 168 L HA -0.048 4.292 4.340 0.000 0.000 0.204 168 L C 2.444 179.263 176.870 -0.085 0.000 1.076 168 L CA 0.931 55.781 54.840 0.016 0.000 0.749 168 L CB -1.057 41.094 42.059 0.154 0.000 0.903 168 L HN 0.221 nan 8.230 nan 0.000 0.439 169 L N 0.836 122.109 121.223 0.084 0.000 2.042 169 L HA -0.138 4.202 4.340 0.000 0.000 0.210 169 L C 2.152 178.719 176.870 -0.505 0.000 1.076 169 L CA 0.923 55.840 54.840 0.128 0.000 0.749 169 L CB -0.742 41.575 42.059 0.431 0.000 0.893 169 L HN 0.335 nan 8.230 nan 0.000 0.432 170 A N 0.021 122.557 122.820 -0.473 0.000 2.626 170 A HA 0.366 4.686 4.320 0.000 0.000 0.238 170 A C 1.067 178.332 177.584 -0.531 0.000 1.641 170 A CA 0.926 52.630 52.037 -0.555 0.000 1.449 170 A CB -0.774 17.913 19.000 -0.522 0.000 0.888 170 A HN 0.416 nan 8.150 nan 0.000 0.628 171 A N -1.128 121.196 122.820 -0.827 0.000 2.554 171 A HA 0.538 4.858 4.320 0.000 0.000 0.266 171 A C 0.274 177.585 177.584 -0.456 0.000 0.938 171 A CA 0.371 52.044 52.037 -0.606 0.000 1.045 171 A CB -0.064 18.678 19.000 -0.431 0.000 1.198 171 A HN 0.926 nan 8.150 nan 0.000 0.528 172 F N -1.071 118.989 119.950 0.183 0.000 2.149 172 F HA 0.157 4.684 4.527 0.000 0.000 0.332 172 F C 0.155 176.125 175.800 0.284 0.000 0.892 172 F CA -0.218 57.969 58.000 0.311 0.000 1.098 172 F CB -0.587 38.688 39.000 0.459 0.000 1.247 172 F HN 0.054 nan 8.300 nan 0.000 0.627 173 D N 3.711 124.399 120.400 0.481 0.000 3.797 173 D HA -0.238 4.402 4.640 0.000 0.000 0.274 173 D C 0.643 177.033 176.300 0.150 0.000 1.541 173 D CA 0.305 54.523 54.000 0.364 0.000 1.311 173 D CB -0.639 40.308 40.800 0.246 0.000 1.237 173 D HN 0.266 nan 8.370 nan 0.000 0.657 174 F N 0.770 120.824 119.950 0.173 0.000 2.604 174 F HA 0.067 4.594 4.527 0.000 0.000 0.298 174 F C -1.035 174.857 175.800 0.154 0.000 1.131 174 F CA -0.356 57.719 58.000 0.125 0.000 1.457 174 F CB -0.267 38.786 39.000 0.088 0.000 1.095 174 F HN 0.262 nan 8.300 nan 0.000 0.574 175 P HA 0.270 nan 4.420 nan 0.000 0.307 175 P C -0.580 176.889 177.300 0.282 0.000 1.417 175 P CA -0.182 63.085 63.100 0.280 0.000 0.973 175 P CB 1.991 33.877 31.700 0.311 0.000 1.048 176 F N 1.583 121.552 119.950 0.032 0.000 3.301 176 F HA 0.170 4.697 4.527 0.000 0.000 0.381 176 F C 0.282 176.025 175.800 -0.095 0.000 1.186 176 F CA 0.089 58.063 58.000 -0.042 0.000 0.840 176 F CB 0.399 39.356 39.000 -0.070 0.000 1.710 176 F HN 0.407 nan 8.300 nan 0.000 0.489 177 R N 1.977 122.509 120.500 0.054 0.000 4.032 177 R HA -0.165 4.175 4.340 0.000 0.000 0.424 177 R C -1.244 175.071 176.300 0.024 0.000 0.241 177 R CA 1.158 57.245 56.100 -0.022 0.000 1.347 177 R CB -0.586 29.651 30.300 -0.105 0.000 1.148 177 R HN 0.427 nan 8.270 nan 0.000 0.489 178 K N 0.000 120.394 120.400 -0.010 0.000 2.780 178 K HA 0.000 4.320 4.320 0.000 0.000 0.191 178 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 178 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 178 K HN 0.000 nan 8.250 nan 0.000 0.543