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 3bbx_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 1.307 121.670 120.400 -0.061 0.000 2.405 2 K HA 0.261 4.581 4.320 -0.000 0.000 0.276 2 K C 0.553 176.970 176.600 -0.304 0.000 1.099 2 K CA 1.154 57.355 56.287 -0.143 0.000 1.120 2 K CB 0.524 33.013 32.500 -0.019 0.000 0.877 2 K HN 1.253 nan 8.250 nan 0.000 0.472 3 L N 0.997 121.703 121.223 -0.863 0.000 2.473 3 L HA -0.360 3.980 4.340 -0.000 0.000 0.454 3 L C 1.805 178.179 176.870 -0.828 0.000 0.705 3 L CA 1.445 55.570 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 -0.173 4.383 4.556 -0.000 0.000 0.297 4 H C 1.477 176.392 175.328 -0.688 0.000 1.103 4 H CA 2.644 57.848 56.048 -1.407 0.000 1.292 4 H CB -0.082 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 -1.313 118.784 120.400 -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 -0.265 0.000 0.846 5 D CB -0.161 40.568 40.800 -0.119 0.000 0.962 5 D HN 0.547 nan 8.370 nan 0.000 0.490 6 Y N -0.677 119.583 120.300 -0.068 0.000 2.241 6 Y HA -0.314 4.236 4.550 -0.000 0.000 0.286 6 Y C 1.967 177.907 175.900 0.066 0.000 1.166 6 Y CA 0.257 58.375 58.100 0.030 0.000 1.203 6 Y CB -0.243 38.279 38.460 0.103 0.000 0.977 6 Y HN 0.090 nan 8.280 nan 0.000 0.529 7 Y N 1.636 121.933 120.300 -0.005 0.000 2.026 7 Y HA -0.321 4.229 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 1.633 59.705 58.100 -0.048 0.000 1.074 7 Y CB -0.511 37.774 38.460 -0.291 0.000 0.971 7 Y HN -0.152 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 -0.143 4.177 4.320 -0.000 0.000 0.209 8 K C 0.001 176.651 176.600 0.084 0.000 1.048 8 K CA 1.577 57.959 56.287 0.158 0.000 0.927 8 K CB -0.685 31.837 32.500 0.038 0.000 0.712 8 K HN 0.485 nan 8.250 nan 0.000 0.441 9 D N 1.987 122.429 120.400 0.070 0.000 2.483 9 D HA 0.098 4.738 4.640 -0.000 0.000 0.220 9 D C -0.387 175.968 176.300 0.092 0.000 1.173 9 D CA 0.171 54.212 54.000 0.069 0.000 0.964 9 D CB 0.809 41.648 40.800 0.064 0.000 1.046 9 D HN 0.113 nan 8.370 nan 0.000 0.517 10 E N -0.521 119.718 120.200 0.066 0.000 3.715 10 E HA -0.126 4.224 4.350 -0.000 0.000 0.332 10 E C 0.274 176.910 176.600 0.061 0.000 0.804 10 E CA 0.108 56.540 56.400 0.053 0.000 1.253 10 E CB -1.156 28.563 29.700 0.033 0.000 1.629 10 E HN 0.342 nan 8.360 nan 0.000 0.399 11 V N -1.892 118.053 119.914 0.051 0.000 3.193 11 V HA 0.040 4.160 4.120 -0.000 0.000 0.237 11 V C 1.679 177.721 176.094 -0.087 0.000 1.447 11 V CA 0.578 62.882 62.300 0.006 0.000 1.227 11 V CB 0.682 32.549 31.823 0.073 0.000 1.040 11 V HN 0.132 nan 8.190 nan 0.000 0.458 12 V N 0.396 120.251 119.914 -0.098 0.000 2.223 12 V HA -0.119 4.001 4.120 -0.000 0.000 0.244 12 V C 1.129 177.228 176.094 0.008 0.000 1.045 12 V CA 1.468 63.719 62.300 -0.080 0.000 1.000 12 V CB -0.450 31.392 31.823 0.030 0.000 0.635 12 V HN 0.402 nan 8.190 nan 0.000 0.445 13 K N 1.704 122.123 120.400 0.030 0.000 2.095 13 K HA 0.109 4.429 4.320 -0.000 0.000 0.258 13 K C 0.455 177.070 176.600 0.025 0.000 1.120 13 K CA 0.403 56.716 56.287 0.043 0.000 1.026 13 K CB 0.280 32.804 32.500 0.041 0.000 1.256 13 K HN 0.679 nan 8.250 nan 0.000 0.360 14 K N 0.513 120.930 120.400 0.028 0.000 2.639 14 K HA 0.044 4.364 4.320 -0.000 0.000 0.155 14 K C 0.743 177.355 176.600 0.021 0.000 2.086 14 K CA -0.035 56.255 56.287 0.006 0.000 1.353 14 K CB -0.472 32.018 32.500 -0.018 0.000 2.331 14 K HN 0.175 nan 8.250 nan 0.000 0.554 15 L N 1.013 122.270 121.223 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 0.724 55.637 54.840 0.121 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 -0.835 118.896 119.600 0.219 0.000 2.358 16 M HA -0.148 4.332 4.480 -0.000 0.000 0.264 16 M C 1.899 178.261 176.300 0.102 0.000 1.064 16 M CA 1.575 57.024 55.300 0.248 0.000 1.093 16 M CB -0.727 31.980 32.600 0.179 0.000 1.401 16 M HN 0.268 nan 8.290 nan 0.000 0.440 17 T N -1.031 113.550 114.554 0.045 0.000 3.044 17 T HA 0.002 4.352 4.350 -0.000 0.000 0.237 17 T C 0.408 175.086 174.700 -0.036 0.000 1.001 17 T CA 0.210 62.311 62.100 0.002 0.000 1.160 17 T CB 0.269 69.139 68.868 0.003 0.000 0.889 17 T HN 0.169 nan 8.240 nan 0.000 0.442 18 E N 0.677 120.863 120.200 -0.024 0.000 2.229 18 E HA 0.371 4.721 4.350 -0.000 0.000 0.283 18 E C 0.100 176.699 176.600 -0.003 0.000 1.030 18 E CA -0.434 55.948 56.400 -0.030 0.000 0.836 18 E CB 0.042 29.731 29.700 -0.018 0.000 1.068 18 E HN 0.270 nan 8.360 nan 0.000 0.401 19 F N 4.425 124.242 119.950 -0.221 0.000 2.424 19 F HA -0.356 4.171 4.527 -0.000 0.000 0.678 19 F C 0.069 175.639 175.800 -0.383 0.000 0.491 19 F CA 1.374 59.197 58.000 -0.296 0.000 1.153 19 F CB -1.138 37.629 39.000 -0.389 0.000 1.945 19 F HN 0.725 nan 8.300 nan 0.000 0.265 20 N N 0.612 119.138 118.700 -0.289 0.000 2.590 20 N HA -0.199 4.541 4.740 -0.000 0.000 0.273 20 N C -0.463 174.943 175.510 -0.174 0.000 1.210 20 N CA 1.326 54.232 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 0.600 121.017 120.300 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 -0.487 57.709 58.100 0.159 0.000 1.522 21 Y CB -0.004 38.567 38.460 0.185 0.000 1.524 21 Y HN 0.285 nan 8.280 nan 0.000 0.799 22 N N -2.150 116.746 118.700 0.326 0.000 1.900 22 N HA 0.047 4.787 4.740 -0.000 0.000 0.227 22 N C -1.196 174.385 175.510 0.118 0.000 1.411 22 N CA 0.169 53.323 53.050 0.173 0.000 0.780 22 N CB 0.701 39.260 38.487 0.119 0.000 1.082 22 N HN 0.350 nan 8.380 nan 0.000 0.505 23 S N 0.429 116.184 115.700 0.091 0.000 2.456 23 S HA 0.321 4.791 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 0.893 64.090 63.200 -0.006 0.000 0.995 23 S HN 0.125 nan 8.310 nan 0.000 0.468 24 V N 4.152 124.073 119.914 0.011 0.000 3.488 24 V HA 0.062 4.182 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 1.018 63.330 62.300 0.020 0.000 1.179 24 V CB -0.981 30.869 31.823 0.045 0.000 0.842 24 V HN 0.780 nan 8.190 nan 0.000 0.515 25 M N 0.145 119.725 119.600 -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 1.412 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 0.284 119.965 119.800 -0.198 0.000 2.515 26 Q HA 0.050 4.390 4.340 -0.000 0.000 0.212 26 Q C -0.669 174.970 176.000 -0.601 0.000 0.970 26 Q CA 0.026 55.603 55.803 -0.376 0.000 0.941 26 Q CB 0.136 28.594 28.738 -0.467 0.000 0.998 26 Q HN 0.215 nan 8.270 nan 0.000 0.518 27 V N 4.757 124.456 119.914 -0.358 0.000 2.446 27 V HA 0.079 4.199 4.120 -0.000 0.000 0.276 27 V C -1.948 174.109 176.094 -0.062 0.000 1.030 27 V CA -1.221 60.946 62.300 -0.221 0.000 1.033 27 V CB 0.403 32.214 31.823 -0.020 0.000 0.993 27 V HN 0.326 nan 8.190 nan 0.000 0.477 28 P HA -0.033 nan 4.420 nan 0.000 0.255 28 P C -0.209 177.201 177.300 0.182 0.000 1.161 28 P CA 0.598 63.724 63.100 0.044 0.000 0.768 28 P CB 0.481 32.213 31.700 0.053 0.000 0.746 29 R N 2.018 122.643 120.500 0.209 0.000 2.674 29 R HA 0.570 4.910 4.340 -0.000 0.000 0.266 29 R C -0.496 175.951 176.300 0.244 0.000 1.016 29 R CA -1.153 55.147 56.100 0.333 0.000 1.062 29 R CB 1.476 31.896 30.300 0.199 0.000 1.142 29 R HN 0.215 nan 8.270 nan 0.000 0.517 30 V N 2.115 122.183 119.914 0.257 0.000 2.311 30 V HA 0.113 4.233 4.120 -0.000 0.000 0.275 30 V C 0.723 176.753 176.094 -0.107 0.000 1.022 30 V CA -0.237 62.086 62.300 0.038 0.000 0.830 30 V CB 1.052 32.820 31.823 -0.090 0.000 1.012 30 V HN 0.844 nan 8.190 nan 0.000 0.452 31 E N 4.208 124.348 120.200 -0.099 0.000 1.987 31 E HA -0.028 4.322 4.350 -0.000 0.000 0.198 31 E C 0.918 177.390 176.600 -0.214 0.000 0.968 31 E CA 1.454 57.780 56.400 -0.122 0.000 0.867 31 E CB 0.295 29.945 29.700 -0.083 0.000 0.819 31 E HN 0.816 nan 8.360 nan 0.000 0.516 32 K N -1.610 118.675 120.400 -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 -0.258 55.897 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 0.262 nan 8.250 nan 0.000 0.483 33 I N -3.498 116.982 120.570 -0.151 0.000 3.669 33 I HA 0.257 4.427 4.170 -0.000 0.000 0.255 33 I C -0.718 175.342 176.117 -0.096 0.000 1.144 33 I CA -0.516 60.727 61.300 -0.094 0.000 1.447 33 I CB 0.473 38.445 38.000 -0.047 0.000 1.622 33 I HN 0.627 nan 8.210 nan 0.000 0.435 34 T N 2.904 117.384 114.554 -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 68.087 68.868 -0.094 0.000 2.255 34 T HN 0.354 nan 8.240 nan 0.000 0.391 35 L N 2.887 124.024 121.223 -0.143 0.000 2.334 35 L HA 0.486 4.826 4.340 -0.000 0.000 0.195 35 L C 1.546 178.368 176.870 -0.081 0.000 1.281 35 L CA 0.920 55.684 54.840 -0.126 0.000 1.004 35 L CB -0.247 41.688 42.059 -0.207 0.000 1.119 35 L HN 1.046 nan 8.230 nan 0.000 0.575 36 N N 0.262 118.915 118.700 -0.079 0.000 4.133 36 N HA -0.136 4.604 4.740 -0.000 0.000 0.316 36 N C -0.714 174.781 175.510 -0.024 0.000 2.208 36 N CA 0.332 53.353 53.050 -0.049 0.000 2.916 36 N CB -0.021 38.440 38.487 -0.043 0.000 0.314 36 N HN 0.372 nan 8.380 nan 0.000 0.696 37 M N 2.083 121.675 119.600 -0.013 0.000 2.310 37 M HA 0.685 5.165 4.480 -0.000 0.000 0.241 37 M C 1.293 177.597 176.300 0.008 0.000 1.162 37 M CA 0.275 55.578 55.300 0.005 0.000 0.958 37 M CB 0.813 33.419 32.600 0.009 0.000 1.348 37 M HN 0.583 nan 8.290 nan 0.000 0.541 38 G N 0.017 108.828 108.800 0.018 0.000 2.607 38 G HA2 0.291 4.251 3.960 -0.000 0.000 0.162 38 G HA3 0.291 4.251 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 0.939 63.282 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 0.691 nan 8.190 nan 0.000 0.484 40 G N 3.991 112.824 108.800 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 0.339 120.490 120.200 -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 -0.088 56.242 56.400 -0.116 0.000 0.836 41 E CB 1.724 31.360 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 1.903 42 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 42 A C 1.743 179.055 177.584 -0.453 0.000 1.191 42 A CA 1.620 53.395 52.037 -0.437 0.000 0.638 42 A CB -0.288 18.465 19.000 -0.412 0.000 0.823 42 A HN 0.706 nan 8.150 nan 0.000 0.451 43 I N -2.026 118.359 120.570 -0.309 0.000 3.039 43 I HA 0.056 4.226 4.170 -0.000 0.000 0.270 43 I C 2.526 178.498 176.117 -0.243 0.000 1.150 43 I CA 0.744 61.875 61.300 -0.281 0.000 1.448 43 I CB -0.106 37.800 38.000 -0.157 0.000 1.197 43 I HN 0.278 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 -0.135 4.185 4.320 -0.000 0.000 0.209 44 A C 0.983 178.495 177.584 -0.120 0.000 1.171 44 A CA 0.326 52.290 52.037 -0.122 0.000 0.768 44 A CB -0.621 18.331 19.000 -0.080 0.000 0.790 44 A HN 0.393 nan 8.150 nan 0.000 0.478 45 D N -0.124 120.174 120.400 -0.170 0.000 2.356 45 D HA 0.167 4.807 4.640 -0.000 0.000 0.272 45 D C 0.407 176.659 176.300 -0.081 0.000 1.337 45 D CA 0.707 54.635 54.000 -0.121 0.000 0.970 45 D CB 0.513 41.226 40.800 -0.145 0.000 1.092 45 D HN 0.273 nan 8.370 nan 0.000 0.516 46 K N 3.443 123.815 120.400 -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 0.006 56.279 56.287 -0.023 0.000 0.732 46 K CB -0.269 32.215 32.500 -0.026 0.000 3.390 46 K HN 0.060 nan 8.250 nan 0.000 1.134 47 K N 0.934 121.323 120.400 -0.018 0.000 2.031 47 K HA 0.164 4.484 4.320 -0.000 0.000 0.205 47 K C 0.013 176.602 176.600 -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 3.280 124.488 121.223 -0.024 0.000 2.500 48 L HA 0.007 4.347 4.340 -0.000 0.000 0.272 48 L C 0.338 177.193 176.870 -0.026 0.000 1.149 48 L CA 0.206 55.031 54.840 -0.025 0.000 0.897 48 L CB 0.219 42.260 42.059 -0.031 0.000 1.178 48 L HN 0.419 nan 8.230 nan 0.000 0.473 49 L N 2.031 123.243 121.223 -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 0.777 55.607 54.840 -0.016 0.000 0.974 49 L CB -1.574 40.474 42.059 -0.019 0.000 2.152 49 L HN 0.826 nan 8.230 nan 0.000 0.736 50 D N -0.759 119.634 120.400 -0.012 0.000 2.392 50 D HA -0.050 4.590 4.640 -0.000 0.000 0.206 50 D C 1.413 177.709 176.300 -0.008 0.000 1.046 50 D CA 0.564 54.559 54.000 -0.009 0.000 0.865 50 D CB -0.022 40.774 40.800 -0.007 0.000 0.969 50 D HN 0.544 nan 8.370 nan 0.000 0.509 51 N N 0.942 119.637 118.700 -0.008 0.000 2.398 51 N HA 0.076 4.816 4.740 -0.000 0.000 0.188 51 N C 1.375 176.882 175.510 -0.005 0.000 1.122 51 N CA 0.527 53.574 53.050 -0.007 0.000 0.866 51 N CB 0.203 38.685 38.487 -0.008 0.000 0.970 51 N HN 0.290 nan 8.380 nan 0.000 0.462 52 A N 0.387 123.204 122.820 -0.005 0.000 2.067 52 A HA 0.360 4.680 4.320 -0.000 0.000 0.217 52 A C 2.231 179.814 177.584 -0.003 0.000 1.156 52 A CA 1.062 53.097 52.037 -0.002 0.000 0.683 52 A CB -0.280 18.718 19.000 -0.003 0.000 0.808 52 A HN 0.409 nan 8.150 nan 0.000 0.455 53 A N -0.598 122.217 122.820 -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 -0.649 18.340 19.000 -0.017 0.000 0.840 53 A HN 0.858 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 54.041 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 0.723 nan 8.150 nan 0.000 0.449 55 D N -0.081 120.326 120.400 0.011 0.000 2.085 55 D HA -0.140 4.500 4.640 -0.000 0.000 0.199 55 D C 2.065 178.371 176.300 0.011 0.000 0.981 55 D CA 1.148 55.165 54.000 0.028 0.000 0.834 55 D CB -0.868 39.959 40.800 0.045 0.000 0.992 55 D HN 0.424 nan 8.370 nan 0.000 0.457 56 L N 0.877 122.093 121.223 -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 -0.085 0.000 1.097 56 L CA 1.082 55.888 54.840 -0.057 0.000 0.764 56 L CB -0.286 41.734 42.059 -0.063 0.000 0.900 56 L HN 0.064 nan 8.230 nan 0.000 0.436 57 A N -0.016 122.771 122.820 -0.054 0.000 1.830 57 A HA -0.242 4.078 4.320 -0.000 0.000 0.214 57 A C 2.408 179.958 177.584 -0.057 0.000 1.218 57 A CA 1.864 53.867 52.037 -0.057 0.000 0.628 57 A CB -1.259 17.720 19.000 -0.034 0.000 0.860 57 A HN 0.453 nan 8.150 nan 0.000 0.454 58 A N -0.926 121.879 122.820 -0.025 0.000 2.032 58 A HA -0.124 4.196 4.320 -0.000 0.000 0.221 58 A C 2.058 179.636 177.584 -0.008 0.000 1.165 58 A CA 1.623 53.655 52.037 -0.009 0.000 0.645 58 A CB -0.608 18.402 19.000 0.017 0.000 0.807 58 A HN 0.575 nan 8.150 nan 0.000 0.453 59 I N -0.189 120.368 120.570 -0.021 0.000 2.361 59 I HA -0.164 4.006 4.170 -0.000 0.000 0.251 59 I C 1.899 177.934 176.117 -0.136 0.000 1.133 59 I CA 2.077 63.360 61.300 -0.029 0.000 1.413 59 I CB -0.469 37.509 38.000 -0.038 0.000 1.073 59 I HN 0.303 nan 8.210 nan 0.000 0.424 60 S N -0.493 115.085 115.700 -0.203 0.000 2.510 60 S HA 0.283 4.753 4.470 -0.000 0.000 0.230 60 S C 1.410 175.936 174.600 -0.123 0.000 1.066 60 S CA 0.644 58.680 58.200 -0.274 0.000 0.941 60 S CB 0.761 63.756 63.200 -0.341 0.000 0.829 60 S HN 0.612 nan 8.310 nan 0.000 0.530 61 G N 0.923 109.670 108.800 -0.088 0.000 2.159 61 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.170 61 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.170 61 G C -0.004 174.864 174.900 -0.054 0.000 1.007 61 G CA -0.034 45.038 45.100 -0.048 0.000 0.672 61 G HN 0.440 nan 8.290 nan 0.000 0.507 62 Q N -0.885 118.871 119.800 -0.074 0.000 3.082 62 Q HA 0.725 5.065 4.340 -0.000 0.000 0.197 62 Q C -0.093 175.873 176.000 -0.057 0.000 1.138 62 Q CA -0.646 55.117 55.803 -0.068 0.000 0.544 62 Q CB 0.586 29.271 28.738 -0.088 0.000 4.702 62 Q HN 0.094 nan 8.270 nan 0.000 0.323 63 K N 1.259 121.624 120.400 -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 1.301 33.777 32.500 -0.040 0.000 1.112 63 K HN 0.077 nan 8.250 nan 0.000 0.427 64 P HA 0.020 nan 4.420 nan 0.000 0.272 64 P C -0.202 177.072 177.300 -0.044 0.000 1.248 64 P CA -0.479 62.589 63.100 -0.053 0.000 0.799 64 P CB 0.479 32.153 31.700 -0.044 0.000 0.997 65 L N 0.355 121.552 121.223 -0.042 0.000 2.609 65 L HA 0.288 4.628 4.340 -0.000 0.000 0.230 65 L C 1.272 178.127 176.870 -0.024 0.000 1.064 65 L CA 0.880 55.699 54.840 -0.034 0.000 0.873 65 L CB -0.337 41.699 42.059 -0.038 0.000 1.139 65 L HN 0.412 nan 8.230 nan 0.000 0.490 66 I N -1.145 119.411 120.570 -0.023 0.000 3.824 66 I HA -0.463 3.707 4.170 -0.000 0.000 0.155 66 I C 0.815 176.929 176.117 -0.005 0.000 0.345 66 I CA 0.612 61.905 61.300 -0.012 0.000 1.249 66 I CB -2.530 35.465 38.000 -0.008 0.000 1.095 66 I HN 0.596 nan 8.210 nan 0.000 0.223 67 T N 0.097 114.645 114.554 -0.010 0.000 0.541 67 T HA -0.286 4.064 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 1.724 63.821 62.100 -0.005 0.000 4.077 67 T CB -0.238 68.628 68.868 -0.004 0.000 2.303 67 T HN 0.879 nan 8.240 nan 0.000 0.398 68 K N 0.802 121.206 120.400 0.007 0.000 1.754 68 K HA 0.890 5.210 4.320 -0.000 0.000 0.264 68 K C -0.503 176.112 176.600 0.025 0.000 0.932 68 K CA -0.875 55.420 56.287 0.013 0.000 0.833 68 K CB 0.881 33.377 32.500 -0.006 0.000 2.355 68 K HN 1.594 nan 8.250 nan 0.000 0.873 69 A N 0.241 123.072 122.820 0.018 0.000 2.488 69 A HA 0.505 4.825 4.320 -0.000 0.000 0.298 69 A C -0.770 176.823 177.584 0.015 0.000 1.044 69 A CA -0.853 51.203 52.037 0.031 0.000 0.693 69 A CB 1.617 20.651 19.000 0.057 0.000 1.272 69 A HN 0.649 nan 8.150 nan 0.000 0.402 70 R N 0.896 121.411 120.500 0.025 0.000 2.546 70 R HA 0.144 4.484 4.340 -0.000 0.000 0.320 70 R C 0.127 176.443 176.300 0.027 0.000 1.021 70 R CA -0.188 55.922 56.100 0.017 0.000 1.088 70 R CB 0.619 30.927 30.300 0.014 0.000 1.278 70 R HN 0.518 nan 8.270 nan 0.000 0.557 71 K N 1.703 122.129 120.400 0.043 0.000 2.213 71 K HA 0.258 4.578 4.320 -0.000 0.000 0.270 71 K C -0.901 175.728 176.600 0.048 0.000 1.002 71 K CA -0.067 56.255 56.287 0.059 0.000 0.868 71 K CB 1.533 34.096 32.500 0.104 0.000 1.093 71 K HN -0.125 nan 8.250 nan 0.000 0.454 72 S N 2.102 117.827 115.700 0.041 0.000 2.617 72 S HA 0.152 4.622 4.470 -0.000 0.000 0.283 72 S C 1.520 176.147 174.600 0.044 0.000 1.189 72 S CA -0.718 57.500 58.200 0.031 0.000 1.036 72 S CB 1.540 64.751 63.200 0.018 0.000 1.014 72 S HN 0.493 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 1.449 177.578 176.094 0.059 0.000 1.055 73 V CA 1.987 64.311 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 1.135 nan 8.190 nan 0.000 0.477 74 A N 0.908 123.763 122.820 0.058 0.000 2.580 74 A HA 0.405 4.725 4.320 -0.000 0.000 0.244 74 A C 1.380 179.024 177.584 0.100 0.000 1.045 74 A CA 0.588 52.664 52.037 0.065 0.000 0.761 74 A CB -0.859 18.170 19.000 0.049 0.000 0.962 74 A HN 2.188 nan 8.150 nan 0.000 0.512 75 G N 1.411 110.266 108.800 0.091 0.000 2.167 75 G HA2 -0.140 3.820 3.960 -0.000 0.000 0.233 75 G HA3 -0.140 3.820 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 46.182 45.100 0.115 0.000 1.034 75 G HN 1.794 nan 8.290 nan 0.000 0.410 76 F N -0.122 119.836 119.950 0.013 0.000 3.491 76 F HA 0.066 4.593 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 -0.296 57.711 58.000 0.012 0.000 0.666 76 F CB -0.104 38.905 39.000 0.014 0.000 1.929 76 F HN 0.331 nan 8.300 nan 0.000 0.441 77 K N 2.635 123.065 120.400 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 -0.125 0.000 0.862 77 K CA 1.094 57.358 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 0.773 121.310 120.570 -0.055 0.000 2.842 78 I HA 0.245 4.415 4.170 -0.000 0.000 0.297 78 I C 0.181 176.338 176.117 0.067 0.000 1.380 78 I CA -0.839 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 0.158 nan 8.210 nan 0.000 0.439 79 R N 3.063 123.604 120.500 0.068 0.000 2.727 79 R HA 0.261 4.601 4.340 -0.000 0.000 0.410 79 R C -0.516 175.755 176.300 -0.049 0.000 1.101 79 R CA -0.264 55.833 56.100 -0.004 0.000 1.045 79 R CB 0.873 31.159 30.300 -0.024 0.000 1.380 79 R HN 0.656 nan 8.270 nan 0.000 0.587 80 Q N -0.074 119.712 119.800 -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 -0.030 108.676 108.800 -0.157 0.000 3.812 81 G HA2 0.043 4.003 3.960 -0.000 0.000 0.149 81 G HA3 0.043 4.003 3.960 -0.000 0.000 0.149 81 G C -0.428 174.327 174.900 -0.241 0.000 1.225 81 G CA -0.075 44.882 45.100 -0.238 0.000 0.812 81 G HN 0.311 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 0.245 4.795 4.550 -0.000 0.000 0.341 82 Y C -0.483 175.396 175.900 -0.035 0.000 1.278 82 Y CA -1.279 56.795 58.100 -0.044 0.000 1.453 82 Y CB 1.074 39.496 38.460 -0.064 0.000 1.342 82 Y HN -0.020 nan 8.280 nan 0.000 0.590 83 P HA -0.184 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 1.829 64.971 63.100 0.070 0.000 0.920 83 P CB 0.208 31.940 31.700 0.053 0.000 0.769 84 I N -4.121 116.473 120.570 0.041 0.000 6.220 84 I HA -0.238 3.932 4.170 -0.000 0.000 0.127 84 I C 0.034 176.163 176.117 0.021 0.000 1.787 84 I CA 0.812 62.124 61.300 0.021 0.000 2.227 84 I CB -2.045 35.967 38.000 0.020 0.000 3.387 84 I HN 0.279 nan 8.210 nan 0.000 0.224 85 G N -1.297 107.511 108.800 0.014 0.000 2.870 85 G HA2 0.654 4.614 3.960 -0.000 0.000 0.299 85 G HA3 0.654 4.614 3.960 -0.000 0.000 0.299 85 G C -0.379 174.518 174.900 -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 -2.424 116.866 119.300 -0.016 0.000 3.193 86 C HA 0.556 5.016 4.460 -0.000 0.000 0.411 86 C C 1.224 176.188 174.990 -0.042 0.000 1.682 86 C CA 1.118 60.118 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 -0.347 176.200 176.600 -0.088 0.000 1.107 87 K CA 1.490 57.741 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 0.764 nan 8.250 nan 0.000 0.679 88 V N 0.003 119.862 119.914 -0.092 0.000 3.478 88 V HA -0.205 3.915 4.120 -0.000 0.000 0.490 88 V C -0.106 175.902 176.094 -0.143 0.000 0.682 88 V CA 1.408 63.636 62.300 -0.120 0.000 2.029 88 V CB -1.480 30.256 31.823 -0.145 0.000 2.466 88 V HN 0.818 nan 8.190 nan 0.000 0.504 89 T N 4.134 118.607 114.554 -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 -1.056 60.958 62.100 -0.144 0.000 1.009 89 T CB 2.275 71.073 68.868 -0.115 0.000 1.118 89 T HN 0.845 nan 8.240 nan 0.000 0.497 90 L N 2.331 123.451 121.223 -0.171 0.000 2.476 90 L HA 0.602 4.942 4.340 -0.000 0.000 0.269 90 L C 0.987 177.731 176.870 -0.210 0.000 0.965 90 L CA -0.611 54.122 54.840 -0.178 0.000 0.845 90 L CB 2.197 44.145 42.059 -0.185 0.000 1.259 90 L HN 0.917 nan 8.230 nan 0.000 0.403 91 R N 0.964 121.341 120.500 -0.205 0.000 2.507 91 R HA 0.393 4.733 4.340 -0.000 0.000 0.230 91 R C 0.670 176.816 176.300 -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 30.623 30.300 -0.171 0.000 1.341 91 R HN 0.644 nan 8.270 nan 0.000 0.604 92 G N 1.881 110.563 108.800 -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 0.699 175.488 174.900 -0.184 0.000 1.421 92 G CA 0.203 45.206 45.100 -0.161 0.000 1.059 92 G HN 0.272 nan 8.290 nan 0.000 0.535 93 E N -0.244 119.900 120.200 -0.094 0.000 2.110 93 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 93 E C 2.178 178.777 176.600 -0.000 0.000 0.988 93 E CA 0.975 57.368 56.400 -0.012 0.000 0.804 93 E CB -0.218 29.488 29.700 0.009 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 2.285 178.557 176.300 -0.047 0.000 1.047 94 R CA 0.663 56.751 56.100 -0.020 0.000 1.034 94 R CB -0.253 30.024 30.300 -0.037 0.000 0.875 94 R HN 0.308 nan 8.270 nan 0.000 0.473 95 M N -1.286 118.206 119.600 -0.180 0.000 2.248 95 M HA -0.056 4.424 4.480 -0.000 0.000 0.265 95 M C 0.829 176.974 176.300 -0.258 0.000 1.079 95 M CA 1.370 56.487 55.300 -0.305 0.000 1.150 95 M CB -0.009 32.229 32.600 -0.603 0.000 1.366 95 M HN 0.234 nan 8.290 nan 0.000 0.433 96 W N 1.135 122.412 121.300 -0.039 0.000 2.425 96 W HA -0.148 4.512 4.660 -0.000 0.000 0.277 96 W C 2.201 178.779 176.519 0.098 0.000 1.231 96 W CA 0.984 58.331 57.345 0.003 0.000 1.248 96 W CB -0.224 29.198 29.460 -0.062 0.000 1.117 96 W HN 0.373 nan 8.180 nan 0.000 0.568 97 E N 0.726 121.079 120.200 0.255 0.000 2.005 97 E HA -0.308 4.042 4.350 -0.000 0.000 0.198 97 E C 1.863 178.588 176.600 0.209 0.000 1.010 97 E CA 1.725 58.242 56.400 0.194 0.000 0.825 97 E CB -0.850 28.933 29.700 0.138 0.000 0.769 97 E HN 0.152 nan 8.360 nan 0.000 0.456 98 F N -0.248 119.738 119.950 0.060 0.000 2.411 98 F HA -0.109 4.418 4.527 -0.000 0.000 0.299 98 F C 1.539 177.435 175.800 0.160 0.000 1.077 98 F CA 0.910 58.932 58.000 0.036 0.000 1.439 98 F CB -0.137 38.829 39.000 -0.056 0.000 1.085 98 F HN 0.150 nan 8.300 nan 0.000 0.564 99 F N 1.269 121.221 119.950 0.005 0.000 2.164 99 F HA -0.005 4.522 4.527 -0.000 0.000 0.287 99 F C 2.301 178.119 175.800 0.030 0.000 1.086 99 F CA 1.398 59.405 58.000 0.012 0.000 1.249 99 F CB -0.839 38.232 39.000 0.117 0.000 1.059 99 F HN 0.055 nan 8.300 nan 0.000 0.490 100 E N -0.438 119.887 120.200 0.208 0.000 2.510 100 E HA -0.127 4.223 4.350 -0.000 0.000 0.202 100 E C 1.270 177.888 176.600 0.031 0.000 1.072 100 E CA 0.899 57.365 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 -0.105 120.374 120.500 -0.035 0.000 2.629 101 R HA 0.331 4.671 4.340 -0.000 0.000 0.386 101 R C 0.380 176.599 176.300 -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 -0.605 120.504 121.223 -0.191 0.000 3.031 102 L HA 0.226 4.566 4.340 -0.000 0.000 0.167 102 L C 1.868 178.666 176.870 -0.120 0.000 1.203 102 L CA 0.507 55.253 54.840 -0.157 0.000 0.857 102 L CB -0.120 41.777 42.059 -0.270 0.000 1.368 102 L HN 0.008 nan 8.230 nan 0.000 0.534 103 I N -1.471 118.993 120.570 -0.178 0.000 2.145 103 I HA -0.286 3.884 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 2.229 63.490 61.300 -0.065 0.000 1.332 103 I CB -1.578 36.391 38.000 -0.052 0.000 1.033 103 I HN 0.308 nan 8.210 nan 0.000 0.410 104 T N 2.037 116.581 114.554 -0.016 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 0.886 62.982 62.100 -0.007 0.000 1.163 104 T CB -0.411 68.464 68.868 0.012 0.000 0.865 104 T HN 0.167 nan 8.240 nan 0.000 0.407 105 I N 1.698 122.235 120.570 -0.055 0.000 2.352 105 I HA 0.385 4.555 4.170 -0.000 0.000 0.290 105 I C 0.950 176.968 176.117 -0.164 0.000 1.036 105 I CA -0.488 60.759 61.300 -0.088 0.000 1.336 105 I CB 0.646 38.622 38.000 -0.041 0.000 1.407 105 I HN 0.436 nan 8.210 nan 0.000 0.497 106 A N 4.483 127.165 122.820 -0.230 0.000 2.798 106 A HA -0.173 4.147 4.320 -0.000 0.000 0.282 106 A C 1.464 178.843 177.584 -0.342 0.000 1.464 106 A CA 1.005 52.844 52.037 -0.330 0.000 0.844 106 A CB -1.999 16.746 19.000 -0.425 0.000 1.006 106 A HN 0.601 nan 8.150 nan 0.000 0.577 107 V N 0.602 120.354 119.914 -0.269 0.000 2.407 107 V HA -0.121 3.999 4.120 -0.000 0.000 0.248 107 V C -0.322 175.475 176.094 -0.495 0.000 1.055 107 V CA 2.485 64.681 62.300 -0.174 0.000 1.049 107 V CB -0.853 30.961 31.823 -0.015 0.000 0.662 107 V HN 0.737 nan 8.190 nan 0.000 0.455 108 P HA 0.104 nan 4.420 nan 0.000 0.228 108 P C 0.712 177.594 177.300 -0.697 0.000 1.764 108 P CA 0.089 62.144 63.100 -1.741 0.000 0.929 108 P CB 0.318 31.160 31.700 -1.429 0.000 1.675 109 R N 0.797 121.059 120.500 -0.398 0.000 2.153 109 R HA 0.120 4.460 4.340 -0.000 0.000 0.218 109 R C 0.902 177.147 176.300 -0.093 0.000 1.072 109 R CA 0.885 56.854 56.100 -0.218 0.000 0.990 109 R CB -0.759 29.415 30.300 -0.211 0.000 0.889 109 R HN 0.210 nan 8.270 nan 0.000 0.452 110 I N 0.667 121.234 120.570 -0.005 0.000 2.488 110 I HA 0.234 4.404 4.170 -0.000 0.000 0.299 110 I C 1.152 177.326 176.117 0.094 0.000 0.984 110 I CA -0.764 60.569 61.300 0.055 0.000 1.250 110 I CB 1.486 39.535 38.000 0.082 0.000 1.389 110 I HN -0.049 nan 8.210 nan 0.000 0.488 111 R N 1.888 122.426 120.500 0.063 0.000 2.249 111 R HA -0.125 4.215 4.340 -0.000 0.000 0.230 111 R C 0.778 177.127 176.300 0.080 0.000 1.121 111 R CA 1.381 57.519 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 -0.651 175.704 176.300 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 0.991 120.938 119.950 -0.006 0.000 2.410 113 F HA 0.282 4.809 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 0.094 58.089 58.000 -0.009 0.000 1.227 113 F CB 1.000 39.993 39.000 -0.012 0.000 1.194 113 F HN -0.248 nan 8.300 nan 0.000 0.571 114 R N 1.527 121.389 120.500 -1.062 0.000 2.284 114 R HA 0.345 4.685 4.340 -0.000 0.000 0.204 114 R C -0.488 175.334 176.300 -0.797 0.000 0.736 114 R CA 0.534 56.262 56.100 -0.620 0.000 1.059 114 R CB 0.183 30.307 30.300 -0.292 0.000 1.581 114 R HN 1.135 nan 8.270 nan 0.000 0.450 115 G N -0.115 107.812 108.800 -1.454 0.000 2.340 115 G HA2 0.082 4.042 3.960 -0.000 0.000 0.282 115 G HA3 0.082 4.042 3.960 -0.000 0.000 0.282 115 G C -1.761 172.815 174.900 -0.540 0.000 1.312 115 G CA -0.625 44.029 45.100 -0.744 0.000 0.942 115 G HN 0.032 nan 8.290 nan 0.000 0.495 116 L N 0.640 121.588 121.223 -0.458 0.000 2.343 116 L HA 0.624 4.963 4.340 -0.000 0.000 0.275 116 L C 1.246 177.775 176.870 -0.570 0.000 1.056 116 L CA -0.711 53.758 54.840 -0.618 0.000 0.804 116 L CB 1.667 42.990 42.059 -1.227 0.000 1.203 116 L HN 0.640 nan 8.230 nan 0.000 0.440 117 S N 1.084 116.578 115.700 -0.344 0.000 2.546 117 S HA 0.135 4.605 4.470 -0.000 0.000 0.290 117 S C 1.028 175.539 174.600 -0.149 0.000 1.262 117 S CA 0.139 58.247 58.200 -0.152 0.000 1.083 117 S CB 0.831 64.048 63.200 0.029 0.000 0.859 117 S HN 0.705 nan 8.310 nan 0.000 0.495 118 A N 6.422 129.227 122.820 -0.026 0.000 1.828 118 A HA -0.012 4.308 4.320 -0.000 0.000 0.215 118 A C 1.206 178.852 177.584 0.104 0.000 1.203 118 A CA 1.096 53.200 52.037 0.111 0.000 0.614 118 A CB -0.458 18.581 19.000 0.065 0.000 0.844 118 A HN 0.856 nan 8.150 nan 0.000 0.445 119 K N 1.349 121.795 120.400 0.077 0.000 2.449 119 K HA 0.156 4.476 4.320 -0.000 0.000 0.237 119 K C 0.051 176.761 176.600 0.183 0.000 1.265 119 K CA 0.540 56.889 56.287 0.103 0.000 1.193 119 K CB -0.199 32.339 32.500 0.063 0.000 1.515 119 K HN 0.535 nan 8.250 nan 0.000 0.259 120 S N -0.421 115.474 115.700 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 57.750 58.200 0.391 0.000 1.144 120 S CB -0.056 63.419 63.200 0.459 0.000 1.109 120 S HN 0.124 nan 8.310 nan 0.000 0.638 121 F N 4.787 124.869 119.950 0.220 0.000 2.504 121 F HA 0.231 4.758 4.527 -0.000 0.000 0.369 121 F C 1.532 177.416 175.800 0.140 0.000 1.082 121 F CA -1.298 56.826 58.000 0.206 0.000 1.216 121 F CB 0.604 39.699 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 1.136 55.195 54.000 0.098 0.000 0.959 122 D CB -0.289 40.528 40.800 0.028 0.000 0.874 122 D HN 0.819 nan 8.370 nan 0.000 0.513 123 G N 0.578 109.474 108.800 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 -0.263 120.306 120.500 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 57.410 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 -0.239 108.642 108.800 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 -0.469 174.345 174.900 -0.144 0.000 1.256 125 G CA -0.599 44.568 45.100 0.111 0.000 0.886 125 G HN 0.287 nan 8.290 nan 0.000 0.344 126 N N -0.117 118.508 118.700 -0.125 0.000 2.297 126 N HA 0.428 5.168 4.740 -0.000 0.000 0.232 126 N C -0.830 174.495 175.510 -0.308 0.000 1.311 126 N CA 0.562 53.500 53.050 -0.188 0.000 0.897 126 N CB 0.526 38.959 38.487 -0.090 0.000 1.137 126 N HN 0.444 nan 8.380 nan 0.000 0.449 127 Y N -0.738 119.355 120.300 -0.345 0.000 2.421 127 Y HA 0.338 4.888 4.550 -0.000 0.000 0.339 127 Y C -1.405 174.459 175.900 -0.061 0.000 0.996 127 Y CA -0.904 57.041 58.100 -0.258 0.000 1.046 127 Y CB 1.303 39.597 38.460 -0.276 0.000 1.226 127 Y HN 0.332 nan 8.280 nan 0.000 0.445 128 S N 7.858 123.190 115.700 -0.612 0.000 2.410 128 S HA 0.418 4.888 4.470 -0.000 0.000 0.304 128 S C -0.202 173.819 174.600 -0.964 0.000 1.095 128 S CA -0.693 57.138 58.200 -0.615 0.000 1.089 128 S CB 0.533 63.593 63.200 -0.233 0.000 0.968 128 S HN 0.874 nan 8.310 nan 0.000 0.480 129 M N 3.151 122.236 119.600 -0.858 0.000 2.159 129 M HA 0.599 5.079 4.480 -0.000 0.000 0.293 129 M C 0.898 177.128 176.300 -0.115 0.000 1.186 129 M CA 0.400 55.457 55.300 -0.405 0.000 1.073 129 M CB 0.596 33.157 32.600 -0.065 0.000 1.419 129 M HN 0.740 nan 8.290 nan 0.000 0.490 130 G N -0.453 108.365 108.800 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 -0.367 174.587 174.900 0.090 0.000 1.489 130 G CA 0.203 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 1.302 177.444 176.094 0.081 0.000 0.682 131 V CA 0.860 63.217 62.300 0.096 0.000 2.080 131 V CB -0.224 31.672 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 2.121 132 R HA 0.320 4.660 4.340 -0.000 0.000 0.206 132 R C 0.760 177.099 176.300 0.065 0.000 1.094 132 R CA 1.882 58.019 56.100 0.061 0.000 1.055 132 R CB 0.653 30.981 30.300 0.047 0.000 0.964 132 R HN 0.889 nan 8.270 nan 0.000 0.473 133 E N -1.320 118.920 120.200 0.066 0.000 1.958 133 E HA 0.288 4.638 4.350 -0.000 0.000 0.166 133 E C -1.121 175.525 176.600 0.076 0.000 1.340 133 E CA -0.495 55.947 56.400 0.070 0.000 0.910 133 E CB 0.810 30.541 29.700 0.052 0.000 2.030 133 E HN 0.031 nan 8.360 nan 0.000 0.534 134 Q N -0.742 119.106 119.800 0.080 0.000 0.390 134 Q HA -0.203 4.137 4.340 -0.000 0.000 0.296 134 Q C 0.484 176.575 176.000 0.151 0.000 1.087 134 Q CA 1.203 57.075 55.803 0.113 0.000 0.275 134 Q CB -1.365 27.421 28.738 0.080 0.000 5.572 134 Q HN 0.718 nan 8.270 nan 0.000 0.308 135 I N -0.284 120.419 120.570 0.222 0.000 2.810 135 I HA -0.090 4.080 4.170 -0.000 0.000 0.262 135 I C 1.414 177.575 176.117 0.072 0.000 1.131 135 I CA 1.141 62.588 61.300 0.245 0.000 1.453 135 I CB 0.217 38.453 38.000 0.394 0.000 1.161 135 I HN 0.743 nan 8.210 nan 0.000 0.444 136 I N -0.321 120.164 120.570 -0.140 0.000 3.948 136 I HA -0.360 3.810 4.170 -0.000 0.000 0.138 136 I C -0.202 175.491 176.117 -0.706 0.000 0.375 136 I CA 1.563 62.551 61.300 -0.520 0.000 1.240 136 I CB -1.331 36.189 38.000 -0.799 0.000 1.093 136 I HN 0.156 nan 8.210 nan 0.000 0.205 137 F N 1.389 121.365 119.950 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 -2.195 55.833 58.000 0.047 0.000 1.151 137 F CB -0.030 39.053 39.000 0.139 0.000 1.391 137 F HN -0.186 nan 8.300 nan 0.000 0.566 138 P HA 0.002 nan 4.420 nan 0.000 0.264 138 P C 0.178 177.514 177.300 0.060 0.000 1.179 138 P CA 0.590 63.678 63.100 -0.021 0.000 0.763 138 P CB 0.449 32.029 31.700 -0.200 0.000 0.806 139 E N 1.533 121.784 120.200 0.085 0.000 2.982 139 E HA 0.152 4.502 4.350 -0.000 0.000 0.153 139 E C -0.778 175.887 176.600 0.107 0.000 0.973 139 E CA -0.037 56.415 56.400 0.086 0.000 1.470 139 E CB -1.082 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 0.673 121.331 120.570 0.146 0.000 2.994 140 I HA 0.224 4.394 4.170 -0.000 0.000 0.306 140 I C 0.514 176.745 176.117 0.191 0.000 1.195 140 I CA -0.968 60.439 61.300 0.178 0.000 1.001 140 I CB 1.992 40.142 38.000 0.250 0.000 1.244 140 I HN -0.166 nan 8.210 nan 0.000 0.437 141 D N 1.883 122.366 120.400 0.138 0.000 2.221 141 D HA -0.208 4.432 4.640 -0.000 0.000 0.204 141 D C 0.109 176.527 176.300 0.198 0.000 0.982 141 D CA 1.509 55.581 54.000 0.120 0.000 0.857 141 D CB -0.163 40.680 40.800 0.071 0.000 0.934 141 D HN 0.442 nan 8.370 nan 0.000 0.475 142 Y N 0.201 120.511 120.300 0.017 0.000 3.038 142 Y HA -0.244 4.306 4.550 -0.000 0.000 0.176 142 Y C -0.502 175.405 175.900 0.011 0.000 1.628 142 Y CA 0.441 58.550 58.100 0.015 0.000 1.020 142 Y CB -1.712 36.756 38.460 0.013 0.000 1.423 142 Y HN 0.141 nan 8.280 nan 0.000 0.418 143 D N -2.111 118.265 120.400 -0.040 0.000 2.936 143 D HA 0.193 4.833 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 -0.180 53.799 54.000 -0.035 0.000 0.821 143 D CB 0.069 40.877 40.800 0.012 0.000 1.358 143 D HN 0.343 nan 8.370 nan 0.000 0.448 144 K N 0.985 121.317 120.400 -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 0.035 56.267 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 0.826 120.608 119.914 -0.220 0.000 2.843 145 V HA 0.034 4.154 4.120 -0.000 0.000 0.305 145 V C -0.368 175.657 176.094 -0.115 0.000 1.120 145 V CA 0.608 62.786 62.300 -0.203 0.000 1.254 145 V CB 0.590 32.224 31.823 -0.315 0.000 0.901 145 V HN 0.152 nan 8.190 nan 0.000 0.503 146 D N 3.965 124.320 120.400 -0.074 0.000 2.938 146 D HA 0.175 4.815 4.640 -0.000 0.000 0.369 146 D C 0.637 176.918 176.300 -0.032 0.000 1.301 146 D CA -0.457 53.515 54.000 -0.047 0.000 0.805 146 D CB 0.189 40.968 40.800 -0.034 0.000 1.161 146 D HN 0.732 nan 8.370 nan 0.000 0.474 147 R N 1.212 121.691 120.500 -0.035 0.000 3.013 147 R HA -0.175 4.165 4.340 -0.000 0.000 0.232 147 R C -0.619 175.681 176.300 0.001 0.000 0.854 147 R CA 0.093 56.185 56.100 -0.013 0.000 0.580 147 R CB -1.685 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 5.262 125.177 119.914 0.001 0.000 2.519 148 V HA -0.111 4.009 4.120 -0.000 0.000 0.258 148 V C 1.270 177.379 176.094 0.024 0.000 0.989 148 V CA 0.518 62.825 62.300 0.011 0.000 1.170 148 V CB -0.262 31.569 31.823 0.014 0.000 1.066 148 V HN 0.395 nan 8.190 nan 0.000 0.469 149 R N 4.592 125.103 120.500 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 57.042 56.100 0.025 0.000 0.438 149 R CB -1.801 28.510 30.300 0.019 0.000 1.627 149 R HN 1.116 nan 8.270 nan 0.000 0.550 150 G N 0.606 109.434 108.800 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 -0.869 120.402 121.223 0.081 0.000 2.592 151 L HA 0.477 4.817 4.340 -0.000 0.000 0.258 151 L C 0.106 177.014 176.870 0.063 0.000 0.926 151 L CA -0.338 54.552 54.840 0.084 0.000 0.885 151 L CB 2.092 44.247 42.059 0.160 0.000 1.380 151 L HN 0.663 nan 8.230 nan 0.000 0.415 152 D N 1.924 122.341 120.400 0.030 0.000 2.999 152 D HA 0.440 5.080 4.640 -0.000 0.000 0.273 152 D C -0.022 176.273 176.300 -0.008 0.000 1.485 152 D CA 0.700 54.702 54.000 0.004 0.000 1.101 152 D CB 0.597 41.387 40.800 -0.017 0.000 1.109 152 D HN 0.499 nan 8.370 nan 0.000 0.368 153 I N 0.451 121.004 120.570 -0.028 0.000 8.813 153 I HA -0.235 3.935 4.170 -0.000 0.000 0.126 153 I C -1.163 174.901 176.117 -0.088 0.000 1.855 153 I CA 0.202 61.483 61.300 -0.033 0.000 2.050 153 I CB -0.844 37.191 38.000 0.058 0.000 3.888 153 I HN 0.048 nan 8.210 nan 0.000 0.173 154 T N 7.561 122.058 114.554 -0.095 0.000 3.103 154 T HA 0.478 4.828 4.350 -0.000 0.000 0.352 154 T C 0.052 174.696 174.700 -0.093 0.000 1.048 154 T CA -0.525 61.488 62.100 -0.146 0.000 1.175 154 T CB 0.474 69.260 68.868 -0.138 0.000 1.029 154 T HN 0.415 nan 8.240 nan 0.000 0.498 155 I N 3.050 123.594 120.570 -0.044 0.000 2.845 155 I HA -0.013 4.157 4.170 -0.000 0.000 0.290 155 I C 0.834 176.922 176.117 -0.048 0.000 1.202 155 I CA 0.636 61.930 61.300 -0.011 0.000 1.406 155 I CB 0.027 38.093 38.000 0.109 0.000 1.383 155 I HN 0.409 nan 8.210 nan 0.000 0.549 156 T N 5.252 119.761 114.554 -0.076 0.000 2.806 156 T HA 0.465 4.815 4.350 -0.000 0.000 0.290 156 T C 0.276 174.939 174.700 -0.062 0.000 0.966 156 T CA -0.522 61.537 62.100 -0.068 0.000 1.060 156 T CB 1.219 70.044 68.868 -0.071 0.000 0.927 156 T HN 0.796 nan 8.240 nan 0.000 0.485 157 T N -1.556 112.978 114.554 -0.034 0.000 2.896 157 T HA 0.460 4.810 4.350 -0.000 0.000 0.297 157 T C 0.854 175.560 174.700 0.010 0.000 1.108 157 T CA -0.729 61.371 62.100 -0.001 0.000 1.004 157 T CB 1.501 70.392 68.868 0.039 0.000 1.159 157 T HN 0.450 nan 8.240 nan 0.000 0.499 158 T N -0.568 114.002 114.554 0.028 0.000 3.434 158 T HA 0.451 4.801 4.350 -0.000 0.000 0.249 158 T C 0.840 175.555 174.700 0.024 0.000 1.050 158 T CA -0.162 61.950 62.100 0.021 0.000 0.952 158 T CB -1.163 67.717 68.868 0.021 0.000 1.046 158 T HN 1.051 nan 8.240 nan 0.000 0.590 159 A N 1.388 124.230 122.820 0.037 0.000 2.524 159 A HA 0.361 4.681 4.320 -0.000 0.000 0.250 159 A C 1.310 178.916 177.584 0.038 0.000 1.078 159 A CA -0.472 51.593 52.037 0.047 0.000 0.761 159 A CB 0.259 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 1.404 121.814 120.400 0.016 0.000 1.991 160 K HA -0.069 4.251 4.320 -0.000 0.000 0.212 160 K C 1.169 177.802 176.600 0.054 0.000 1.049 160 K CA 1.940 58.242 56.287 0.026 0.000 0.932 160 K CB -0.191 32.314 32.500 0.008 0.000 0.717 160 K HN 0.905 nan 8.250 nan 0.000 0.441 161 S N -1.467 114.273 115.700 0.067 0.000 2.697 161 S HA 0.297 4.767 4.470 -0.000 0.000 0.289 161 S C 0.434 175.123 174.600 0.149 0.000 1.149 161 S CA -0.747 57.513 58.200 0.100 0.000 0.850 161 S CB 1.512 64.769 63.200 0.096 0.000 1.151 161 S HN 0.107 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 1.596 177.987 176.300 0.151 0.000 1.036 162 D CA 2.380 56.513 54.000 0.223 0.000 0.897 162 D CB -0.223 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 -0.316 119.914 120.200 0.050 0.000 2.265 163 E HA -0.168 4.182 4.350 -0.000 0.000 0.196 163 E C 1.913 178.527 176.600 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 57.278 56.400 0.021 0.000 0.810 164 E CB -0.084 29.600 29.700 -0.027 0.000 0.742 164 E HN 0.219 nan 8.360 nan 0.000 0.466 165 G N -0.352 108.529 108.800 0.136 0.000 2.580 165 G HA2 0.083 4.043 3.960 -0.000 0.000 0.225 165 G HA3 0.083 4.043 3.960 -0.000 0.000 0.225 165 G C 0.380 175.369 174.900 0.150 0.000 1.521 165 G CA 0.587 45.859 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 0.256 0.000 1.207 166 R HA -0.337 4.003 4.340 -0.000 0.000 0.017 166 R C 2.286 178.491 176.300 -0.157 0.000 0.961 166 R CA 1.808 57.791 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 -0.641 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 2.443 179.263 176.870 -0.085 0.000 1.076 168 L CA 0.931 55.781 54.840 0.016 0.000 0.749 168 L CB -1.058 41.094 42.059 0.154 0.000 0.903 168 L HN 0.220 nan 8.230 nan 0.000 0.439 169 L N 0.836 122.110 121.223 0.085 0.000 2.042 169 L HA -0.139 4.201 4.340 -0.000 0.000 0.210 169 L C 2.155 178.722 176.870 -0.505 0.000 1.076 169 L CA 0.924 55.841 54.840 0.127 0.000 0.749 169 L CB -0.744 41.574 42.059 0.432 0.000 0.893 169 L HN 0.336 nan 8.230 nan 0.000 0.432 170 A N 0.021 122.558 122.820 -0.472 0.000 2.626 170 A HA 0.365 4.685 4.320 -0.000 0.000 0.238 170 A C 1.070 178.335 177.584 -0.531 0.000 1.641 170 A CA 0.927 52.631 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 -1.133 121.190 122.820 -0.828 0.000 2.554 171 A HA 0.538 4.858 4.320 -0.000 0.000 0.266 171 A C 0.275 177.585 177.584 -0.457 0.000 0.938 171 A CA 0.370 52.043 52.037 -0.606 0.000 1.045 171 A CB -0.062 18.680 19.000 -0.431 0.000 1.198 171 A HN 0.925 nan 8.150 nan 0.000 0.528 172 F N -1.077 118.983 119.950 0.183 0.000 2.149 172 F HA 0.157 4.684 4.527 -0.000 0.000 0.332 172 F C 0.155 176.126 175.800 0.284 0.000 0.892 172 F CA -0.216 57.970 58.000 0.311 0.000 1.098 172 F CB -0.589 38.687 39.000 0.459 0.000 1.247 172 F HN 0.053 nan 8.300 nan 0.000 0.627 173 D N 3.710 124.399 120.400 0.481 0.000 3.797 173 D HA -0.239 4.401 4.640 -0.000 0.000 0.274 173 D C 0.644 177.034 176.300 0.150 0.000 1.541 173 D CA 0.306 54.525 54.000 0.364 0.000 1.311 173 D CB -0.646 40.302 40.800 0.246 0.000 1.237 173 D HN 0.266 nan 8.370 nan 0.000 0.657 174 F N 0.764 120.818 119.950 0.173 0.000 2.604 174 F HA 0.067 4.594 4.527 -0.000 0.000 0.298 174 F C -1.032 174.860 175.800 0.154 0.000 1.131 174 F CA -0.351 57.724 58.000 0.125 0.000 1.457 174 F CB -0.268 38.785 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 63.086 63.100 0.280 0.000 0.973 175 P CB 1.989 33.876 31.700 0.311 0.000 1.048 176 F N 1.585 121.554 119.950 0.032 0.000 3.301 176 F HA 0.170 4.697 4.527 -0.000 0.000 0.381 176 F C 0.281 176.024 175.800 -0.095 0.000 1.186 176 F CA 0.090 58.064 58.000 -0.042 0.000 0.840 176 F CB 0.400 39.358 39.000 -0.070 0.000 1.710 176 F HN 0.407 nan 8.300 nan 0.000 0.489 177 R N 1.974 122.506 120.500 0.054 0.000 4.032 177 R HA -0.165 4.175 4.340 -0.000 0.000 0.424 177 R C -1.245 175.069 176.300 0.024 0.000 0.241 177 R CA 1.154 57.241 56.100 -0.021 0.000 1.347 177 R CB -0.587 29.650 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