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 1v6n_1_C DATA FIRST_RESID 1 DATA SEQUENCE AETVSFNFNS FSEGNPAINF QGDVTVLSNG NIQLTNLNKV NSVGRVLYAM DATA SEQUENCE PVRIWSSATG NVASFLTSFS FEMKDIKDYD PADGIIFFIA PEDTQIPAGS DATA SEQUENCE IGGGTLGVSD TKGAGHFVGV EFDTYSNSEY NDPPTDHVGI DVNSVDSVKT DATA SEQUENCE VPWNSVSGAV VKVTVIYDSS TKTLSVAVTN DNGDITTIAQ VVDLKAKLPE DATA SEQUENCE RVKFGFSASG SLGGRQIHLI RSWSFTSTLI TT 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 0.000 177.595 177.584 0.019 0.000 1.274 1 A CA 0.000 52.046 52.037 0.015 0.000 0.836 1 A CB 0.000 19.012 19.000 0.020 0.000 0.831 2 E N 0.650 120.865 120.200 0.024 0.000 2.432 2 E HA 0.546 4.896 4.350 -0.000 0.000 0.272 2 E C -1.490 175.129 176.600 0.032 0.000 0.937 2 E CA -0.185 56.234 56.400 0.030 0.000 0.812 2 E CB 1.426 31.150 29.700 0.040 0.000 1.377 2 E HN 0.515 nan 8.360 nan 0.000 0.399 3 T N 1.898 116.463 114.554 0.020 0.000 2.925 3 T HA 0.532 4.882 4.350 -0.000 0.000 0.285 3 T C -0.660 174.055 174.700 0.025 0.000 1.021 3 T CA -0.607 61.496 62.100 0.005 0.000 1.042 3 T CB 1.669 70.522 68.868 -0.025 0.000 1.037 3 T HN 0.209 nan 8.240 nan 0.000 0.481 4 V N 2.680 122.610 119.914 0.026 0.000 2.488 4 V HA 0.661 4.780 4.120 -0.000 0.000 0.293 4 V C -0.307 175.802 176.094 0.025 0.000 1.027 4 V CA -0.829 61.523 62.300 0.087 0.000 0.862 4 V CB 1.255 33.188 31.823 0.182 0.000 1.008 4 V HN 1.063 nan 8.190 nan 0.000 0.428 5 S N 5.019 120.704 115.700 -0.026 0.000 2.548 5 S HA 0.992 5.462 4.470 -0.000 0.000 0.286 5 S C -0.998 173.518 174.600 -0.140 0.000 1.098 5 S CA -0.614 57.475 58.200 -0.185 0.000 0.930 5 S CB 2.692 65.779 63.200 -0.188 0.000 1.070 5 S HN 1.081 nan 8.310 nan 0.000 0.480 6 F N -0.475 119.289 119.950 -0.309 0.000 2.745 6 F HA 0.861 5.388 4.527 -0.000 0.000 0.316 6 F C -1.258 174.195 175.800 -0.577 0.000 1.155 6 F CA -1.046 56.649 58.000 -0.508 0.000 0.937 6 F CB 1.042 39.568 39.000 -0.790 0.000 1.361 6 F HN 0.717 nan 8.300 nan 0.000 0.472 7 N N -0.087 118.392 118.700 -0.369 0.000 2.406 7 N HA 0.616 5.356 4.740 -0.000 0.000 0.283 7 N C -2.433 172.808 175.510 -0.448 0.000 1.074 7 N CA -0.448 52.407 53.050 -0.325 0.000 0.916 7 N CB 1.539 39.932 38.487 -0.156 0.000 1.639 7 N HN 0.594 nan 8.380 nan 0.000 0.485 8 F N 2.240 122.222 119.950 0.053 0.000 2.577 8 F HA 0.464 4.991 4.527 -0.000 0.000 0.344 8 F C 0.946 176.645 175.800 -0.169 0.000 1.145 8 F CA -0.942 56.957 58.000 -0.168 0.000 0.996 8 F CB 1.525 40.339 39.000 -0.309 0.000 1.248 8 F HN 0.464 nan 8.300 nan 0.000 0.447 9 N N 0.782 119.492 118.700 0.016 0.000 2.356 9 N HA 0.036 4.776 4.740 -0.000 0.000 0.178 9 N C 0.097 175.590 175.510 -0.028 0.000 1.075 9 N CA 0.410 53.476 53.050 0.027 0.000 0.889 9 N CB 0.655 39.163 38.487 0.034 0.000 0.999 9 N HN 0.548 nan 8.380 nan 0.000 0.464 10 S N -0.796 114.777 115.700 -0.211 0.000 2.615 10 S HA 0.707 5.177 4.470 -0.000 0.000 0.269 10 S C -1.317 172.985 174.600 -0.497 0.000 1.161 10 S CA -0.869 57.233 58.200 -0.163 0.000 0.817 10 S CB 1.342 64.549 63.200 0.011 0.000 1.131 10 S HN -0.057 nan 8.310 nan 0.000 0.467 11 F N 0.402 120.382 119.950 0.051 0.000 2.691 11 F HA 0.899 5.426 4.527 -0.000 0.000 0.334 11 F C 0.080 175.909 175.800 0.047 0.000 1.107 11 F CA -0.229 57.775 58.000 0.006 0.000 0.991 11 F CB 1.946 40.938 39.000 -0.013 0.000 1.400 11 F HN 1.070 nan 8.300 nan 0.000 0.503 12 S N -0.978 114.879 115.700 0.261 0.000 2.546 12 S HA 0.225 4.695 4.470 -0.000 0.000 0.303 12 S C -1.577 173.051 174.600 0.047 0.000 1.067 12 S CA -1.093 57.188 58.200 0.135 0.000 0.944 12 S CB 0.466 63.713 63.200 0.079 0.000 1.155 12 S HN 0.614 nan 8.310 nan 0.000 0.449 13 E N 1.836 121.997 120.200 -0.064 0.000 2.672 13 E HA 0.328 4.678 4.350 -0.000 0.000 0.234 13 E C 1.067 177.579 176.600 -0.146 0.000 1.162 13 E CA 0.922 57.163 56.400 -0.265 0.000 0.952 13 E CB -0.423 29.091 29.700 -0.309 0.000 0.987 13 E HN 1.168 nan 8.360 nan 0.000 0.507 14 G N 3.756 112.488 108.800 -0.112 0.000 3.136 14 G HA2 -0.156 3.803 3.960 -0.000 0.000 0.221 14 G HA3 -0.156 3.803 3.960 -0.000 0.000 0.221 14 G C -0.486 174.404 174.900 -0.016 0.000 0.961 14 G CA -0.707 44.358 45.100 -0.059 0.000 0.983 14 G HN 0.516 nan 8.290 nan 0.000 0.648 15 N N 0.941 119.642 118.700 0.003 0.000 2.448 15 N HA 0.443 5.182 4.740 -0.000 0.000 0.279 15 N C -1.421 174.118 175.510 0.049 0.000 1.025 15 N CA -1.778 51.297 53.050 0.040 0.000 0.898 15 N CB 2.332 40.859 38.487 0.067 0.000 1.303 15 N HN -0.076 nan 8.380 nan 0.000 0.495 16 P HA -0.031 nan 4.420 nan 0.000 0.236 16 P C 0.726 178.035 177.300 0.016 0.000 1.172 16 P CA 0.390 63.502 63.100 0.019 0.000 0.759 16 P CB 0.257 31.959 31.700 0.004 0.000 0.843 17 A N -0.113 122.739 122.820 0.054 0.000 2.016 17 A HA 0.098 4.418 4.320 -0.000 0.000 0.217 17 A C 1.304 178.922 177.584 0.057 0.000 1.162 17 A CA 0.640 52.720 52.037 0.072 0.000 0.662 17 A CB -0.407 18.733 19.000 0.234 0.000 0.812 17 A HN 0.238 nan 8.150 nan 0.000 0.450 18 I N -0.274 120.356 120.570 0.099 0.000 2.582 18 I HA 0.223 4.392 4.170 -0.000 0.000 0.292 18 I C -1.078 175.163 176.117 0.207 0.000 1.066 18 I CA -0.663 60.713 61.300 0.127 0.000 1.053 18 I CB 2.128 40.192 38.000 0.105 0.000 1.241 18 I HN 0.115 nan 8.210 nan 0.000 0.421 19 N N 4.398 123.177 118.700 0.131 0.000 2.479 19 N HA 0.505 5.245 4.740 -0.000 0.000 0.285 19 N C -1.347 174.280 175.510 0.194 0.000 1.075 19 N CA -0.529 52.623 53.050 0.170 0.000 0.967 19 N CB 1.276 39.809 38.487 0.076 0.000 1.137 19 N HN 0.237 nan 8.380 nan 0.000 0.472 20 F N 1.241 121.184 119.950 -0.012 0.000 2.425 20 F HA 0.407 4.933 4.527 -0.000 0.000 0.331 20 F C 0.457 176.246 175.800 -0.020 0.000 1.085 20 F CA -0.373 57.614 58.000 -0.021 0.000 1.028 20 F CB 1.476 40.458 39.000 -0.031 0.000 1.177 20 F HN 0.258 nan 8.300 nan 0.000 0.487 21 Q N 0.460 120.313 119.800 0.089 0.000 2.418 21 Q HA 0.563 4.903 4.340 -0.000 0.000 0.282 21 Q C 0.018 176.021 176.000 0.005 0.000 1.044 21 Q CA -0.520 55.307 55.803 0.039 0.000 0.813 21 Q CB 2.892 31.631 28.738 0.002 0.000 1.428 21 Q HN 0.927 nan 8.270 nan 0.000 0.402 22 G N 1.683 110.481 108.800 -0.004 0.000 2.539 22 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.256 22 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.256 22 G C -0.471 174.426 174.900 -0.005 0.000 1.233 22 G CA 0.039 45.124 45.100 -0.026 0.000 0.936 22 G HN 0.750 nan 8.290 nan 0.000 0.571 23 D N 0.780 121.165 120.400 -0.026 0.000 2.538 23 D HA 0.281 4.921 4.640 -0.000 0.000 0.234 23 D C 1.132 177.431 176.300 -0.002 0.000 1.191 23 D CA 0.162 54.153 54.000 -0.015 0.000 0.828 23 D CB 0.298 41.078 40.800 -0.034 0.000 0.981 23 D HN 0.353 nan 8.370 nan 0.000 0.490 24 V N 0.579 120.508 119.914 0.025 0.000 2.963 24 V HA 0.209 4.329 4.120 -0.000 0.000 0.306 24 V C 0.830 177.014 176.094 0.150 0.000 1.077 24 V CA 0.370 62.699 62.300 0.048 0.000 1.124 24 V CB 1.533 33.362 31.823 0.011 0.000 0.987 24 V HN 0.159 nan 8.190 nan 0.000 0.487 25 T N 2.817 117.451 114.554 0.132 0.000 2.942 25 T HA 0.482 4.832 4.350 -0.000 0.000 0.327 25 T C -1.412 173.371 174.700 0.139 0.000 1.360 25 T CA -0.398 61.785 62.100 0.138 0.000 1.055 25 T CB 1.657 70.556 68.868 0.052 0.000 1.261 25 T HN 0.366 nan 8.240 nan 0.000 0.485 26 V N 5.659 125.662 119.914 0.148 0.000 2.407 26 V HA 0.490 4.610 4.120 -0.000 0.000 0.278 26 V C 0.569 176.706 176.094 0.073 0.000 1.037 26 V CA -0.590 61.787 62.300 0.128 0.000 0.900 26 V CB 1.133 33.057 31.823 0.170 0.000 0.983 26 V HN 0.808 nan 8.190 nan 0.000 0.459 27 L N 3.188 124.449 121.223 0.064 0.000 2.482 27 L HA 0.251 4.591 4.340 -0.000 0.000 0.242 27 L C 1.663 178.566 176.870 0.055 0.000 1.210 27 L CA -0.044 54.825 54.840 0.048 0.000 0.819 27 L CB 0.668 42.751 42.059 0.039 0.000 1.203 27 L HN 0.655 nan 8.230 nan 0.000 0.495 28 S N -0.550 115.175 115.700 0.042 0.000 2.453 28 S HA -0.090 4.380 4.470 -0.000 0.000 0.231 28 S C 1.020 175.650 174.600 0.050 0.000 1.005 28 S CA 1.007 59.231 58.200 0.040 0.000 0.949 28 S CB -0.548 62.669 63.200 0.028 0.000 0.774 28 S HN 0.759 nan 8.310 nan 0.000 0.510 29 N N 0.477 119.211 118.700 0.057 0.000 2.327 29 N HA 0.315 5.054 4.740 -0.000 0.000 0.231 29 N C 0.517 176.084 175.510 0.095 0.000 1.130 29 N CA 0.074 53.162 53.050 0.064 0.000 0.845 29 N CB 0.166 38.686 38.487 0.054 0.000 1.073 29 N HN 0.193 nan 8.380 nan 0.000 0.496 30 G N 0.965 109.834 108.800 0.116 0.000 2.370 30 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.295 30 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.295 30 G C -1.167 173.896 174.900 0.271 0.000 1.045 30 G CA -0.297 44.916 45.100 0.187 0.000 1.199 30 G HN 0.670 nan 8.290 nan 0.000 0.513 31 N N -0.436 118.378 118.700 0.191 0.000 2.430 31 N HA 0.392 5.132 4.740 -0.000 0.000 0.290 31 N C 0.095 175.598 175.510 -0.011 0.000 1.063 31 N CA -0.998 52.124 53.050 0.120 0.000 0.883 31 N CB 1.501 40.031 38.487 0.071 0.000 1.465 31 N HN 0.206 nan 8.380 nan 0.000 0.493 32 I N 2.046 122.481 120.570 -0.226 0.000 2.505 32 I HA -0.026 4.144 4.170 -0.000 0.000 0.287 32 I C 0.578 176.579 176.117 -0.193 0.000 1.104 32 I CA 0.405 61.523 61.300 -0.303 0.000 1.387 32 I CB 0.392 37.992 38.000 -0.666 0.000 1.404 32 I HN 0.406 nan 8.210 nan 0.000 0.528 33 Q N 6.843 126.588 119.800 -0.093 0.000 2.390 33 Q HA 0.298 4.638 4.340 -0.000 0.000 0.249 33 Q C 0.349 176.303 176.000 -0.077 0.000 0.996 33 Q CA -0.526 55.240 55.803 -0.062 0.000 0.899 33 Q CB 1.125 29.852 28.738 -0.020 0.000 1.216 33 Q HN 0.729 nan 8.270 nan 0.000 0.465 34 L N 1.945 123.108 121.223 -0.100 0.000 1.899 34 L HA -0.092 4.247 4.340 -0.000 0.000 0.223 34 L C 1.271 178.072 176.870 -0.115 0.000 1.088 34 L CA 1.483 56.242 54.840 -0.135 0.000 0.788 34 L CB -0.801 41.149 42.059 -0.182 0.000 0.889 34 L HN 0.683 nan 8.230 nan 0.000 0.431 35 T N -1.025 113.448 114.554 -0.135 0.000 2.907 35 T HA 0.104 4.454 4.350 -0.000 0.000 0.298 35 T C -0.041 174.625 174.700 -0.057 0.000 1.017 35 T CA -0.768 61.262 62.100 -0.116 0.000 1.118 35 T CB 0.892 69.656 68.868 -0.173 0.000 0.948 35 T HN 0.292 nan 8.240 nan 0.000 0.531 36 N N 2.737 121.402 118.700 -0.059 0.000 2.434 36 N HA 0.090 4.830 4.740 -0.000 0.000 0.272 36 N C 0.278 175.747 175.510 -0.067 0.000 1.040 36 N CA -0.703 52.319 53.050 -0.047 0.000 0.956 36 N CB 1.116 39.582 38.487 -0.035 0.000 1.108 36 N HN 0.508 nan 8.380 nan 0.000 0.481 37 L N 2.821 123.994 121.223 -0.083 0.000 2.610 37 L HA 0.129 4.469 4.340 -0.000 0.000 0.232 37 L C 1.200 177.993 176.870 -0.129 0.000 1.149 37 L CA 0.417 55.169 54.840 -0.147 0.000 0.872 37 L CB -0.565 41.381 42.059 -0.189 0.000 0.992 37 L HN 0.565 nan 8.230 nan 0.000 0.447 38 N N 0.028 118.693 118.700 -0.058 0.000 2.214 38 N HA 0.128 4.868 4.740 -0.000 0.000 0.214 38 N C -0.045 175.463 175.510 -0.002 0.000 1.132 38 N CA 0.128 53.169 53.050 -0.014 0.000 0.856 38 N CB 0.667 39.154 38.487 0.001 0.000 1.020 38 N HN 0.373 nan 8.380 nan 0.000 0.509 39 K N 0.358 120.746 120.400 -0.020 0.000 2.318 39 K HA 0.448 4.767 4.320 -0.000 0.000 0.249 39 K C -0.574 176.021 176.600 -0.007 0.000 0.942 39 K CA -0.695 55.585 56.287 -0.011 0.000 0.808 39 K CB 2.925 35.412 32.500 -0.021 0.000 1.189 39 K HN -0.283 nan 8.250 nan 0.000 0.428 40 V N 3.016 122.934 119.914 0.006 0.000 2.432 40 V HA 0.070 4.190 4.120 -0.000 0.000 0.271 40 V C 0.099 176.192 176.094 -0.001 0.000 1.046 40 V CA -0.297 62.010 62.300 0.013 0.000 0.945 40 V CB -0.016 31.820 31.823 0.022 0.000 0.992 40 V HN 0.890 nan 8.190 nan 0.000 0.471 41 N N 2.571 121.269 118.700 -0.004 0.000 2.621 41 N HA -0.165 4.575 4.740 -0.000 0.000 0.269 41 N C -0.082 175.407 175.510 -0.034 0.000 1.154 41 N CA 0.493 53.536 53.050 -0.012 0.000 0.696 41 N CB -0.226 38.261 38.487 -0.000 0.000 0.878 41 N HN 0.720 nan 8.380 nan 0.000 0.550 42 S N 0.813 116.482 115.700 -0.052 0.000 2.525 42 S HA 0.632 5.101 4.470 -0.000 0.000 0.278 42 S C -0.141 174.397 174.600 -0.104 0.000 1.234 42 S CA -0.449 57.708 58.200 -0.072 0.000 1.058 42 S CB 1.232 64.385 63.200 -0.079 0.000 0.983 42 S HN 0.206 nan 8.310 nan 0.000 0.495 43 V N 4.273 124.125 119.914 -0.104 0.000 2.498 43 V HA 0.606 4.726 4.120 -0.000 0.000 0.283 43 V C 0.409 176.427 176.094 -0.127 0.000 1.015 43 V CA -0.537 61.681 62.300 -0.135 0.000 0.867 43 V CB 1.239 32.984 31.823 -0.130 0.000 1.025 43 V HN 0.989 nan 8.190 nan 0.000 0.441 44 G N 4.315 113.025 108.800 -0.150 0.000 2.461 44 G HA2 0.805 4.764 3.960 -0.000 0.000 0.323 44 G HA3 0.805 4.764 3.960 -0.000 0.000 0.323 44 G C -0.723 174.085 174.900 -0.153 0.000 1.229 44 G CA -0.676 44.349 45.100 -0.125 0.000 0.941 44 G HN 0.550 nan 8.290 nan 0.000 0.477 45 R N -0.026 120.396 120.500 -0.129 0.000 2.930 45 R HA 0.819 5.159 4.340 -0.000 0.000 0.257 45 R C -1.662 174.554 176.300 -0.139 0.000 1.107 45 R CA -1.008 55.027 56.100 -0.109 0.000 0.999 45 R CB 2.556 32.805 30.300 -0.086 0.000 1.209 45 R HN 0.476 nan 8.270 nan 0.000 0.486 46 V N 2.336 122.197 119.914 -0.088 0.000 2.891 46 V HA 0.652 4.771 4.120 -0.000 0.000 0.304 46 V C -1.893 174.176 176.094 -0.042 0.000 1.171 46 V CA -0.562 61.620 62.300 -0.198 0.000 0.943 46 V CB 2.043 33.644 31.823 -0.371 0.000 1.037 46 V HN 0.718 nan 8.190 nan 0.000 0.427 47 L N 3.471 124.694 121.223 -0.000 0.000 2.622 47 L HA 0.643 4.983 4.340 -0.000 0.000 0.258 47 L C -1.490 175.511 176.870 0.218 0.000 0.996 47 L CA -1.081 53.828 54.840 0.115 0.000 0.858 47 L CB 1.726 43.801 42.059 0.028 0.000 1.449 47 L HN 0.690 nan 8.230 nan 0.000 0.411 48 Y N 1.889 122.282 120.300 0.156 0.000 2.605 48 Y HA 0.369 4.919 4.550 -0.000 0.000 0.336 48 Y C 1.299 177.198 175.900 -0.002 0.000 1.111 48 Y CA 0.498 58.603 58.100 0.007 0.000 1.422 48 Y CB 1.463 39.820 38.460 -0.172 0.000 1.193 48 Y HN 0.809 nan 8.280 nan 0.000 0.526 49 A N 6.516 129.186 122.820 -0.249 0.000 1.892 49 A HA -0.228 4.092 4.320 -0.000 0.000 0.218 49 A C 1.500 178.895 177.584 -0.315 0.000 1.188 49 A CA 1.349 53.247 52.037 -0.231 0.000 0.631 49 A CB -0.537 18.349 19.000 -0.189 0.000 0.822 49 A HN 0.797 nan 8.150 nan 0.000 0.447 50 M N 2.386 121.594 119.600 -0.654 0.000 2.350 50 M HA 0.155 4.635 4.480 -0.000 0.000 0.338 50 M C -2.342 173.867 176.300 -0.151 0.000 1.559 50 M CA -2.101 52.947 55.300 -0.421 0.000 1.217 50 M CB 0.564 32.862 32.600 -0.503 0.000 1.808 50 M HN 0.068 nan 8.290 nan 0.000 0.458 51 P HA 0.054 nan 4.420 nan 0.000 0.267 51 P C -0.990 176.387 177.300 0.127 0.000 1.205 51 P CA -0.081 63.057 63.100 0.063 0.000 0.765 51 P CB 0.514 32.227 31.700 0.021 0.000 0.828 52 V N 5.074 125.127 119.914 0.231 0.000 2.481 52 V HA 0.325 4.445 4.120 -0.000 0.000 0.286 52 V C 1.083 177.312 176.094 0.225 0.000 1.042 52 V CA -0.635 61.818 62.300 0.256 0.000 0.928 52 V CB 1.173 33.186 31.823 0.316 0.000 0.986 52 V HN 0.504 nan 8.190 nan 0.000 0.462 53 R N 3.582 124.180 120.500 0.164 0.000 2.205 53 R HA 0.369 4.709 4.340 -0.000 0.000 0.342 53 R C 0.959 177.373 176.300 0.190 0.000 1.058 53 R CA -0.303 55.866 56.100 0.115 0.000 0.904 53 R CB 0.522 30.846 30.300 0.040 0.000 1.089 53 R HN 0.871 nan 8.270 nan 0.000 0.471 54 I N 2.235 122.967 120.570 0.271 0.000 3.030 54 I HA 0.257 4.426 4.170 -0.000 0.000 0.270 54 I C -0.014 176.380 176.117 0.462 0.000 1.211 54 I CA -0.180 61.351 61.300 0.386 0.000 1.479 54 I CB 0.112 38.381 38.000 0.448 0.000 1.105 54 I HN 0.373 nan 8.210 nan 0.000 0.447 55 W N 0.571 121.942 121.300 0.117 0.000 3.479 55 W HA 0.641 5.301 4.660 -0.000 0.000 0.304 55 W C -1.874 174.687 176.519 0.070 0.000 1.243 55 W CA -1.394 56.008 57.345 0.095 0.000 1.202 55 W CB 0.639 30.157 29.460 0.095 0.000 1.346 55 W HN -0.223 nan 8.180 nan 0.000 0.539 56 S N 1.526 117.243 115.700 0.028 0.000 2.449 56 S HA 0.351 4.820 4.470 -0.000 0.000 0.310 56 S C 1.114 175.700 174.600 -0.024 0.000 1.096 56 S CA 0.266 58.383 58.200 -0.138 0.000 1.095 56 S CB 1.465 64.648 63.200 -0.029 0.000 1.007 56 S HN 0.597 nan 8.310 nan 0.000 0.474 57 S N 4.736 120.335 115.700 -0.168 0.000 2.423 57 S HA -0.042 4.428 4.470 -0.000 0.000 0.231 57 S C 1.989 176.629 174.600 0.067 0.000 1.014 57 S CA 0.843 59.064 58.200 0.035 0.000 0.965 57 S CB -0.630 62.552 63.200 -0.029 0.000 0.785 57 S HN 0.867 nan 8.310 nan 0.000 0.495 58 A N 2.399 125.230 122.820 0.019 0.000 1.865 58 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 58 A C 2.643 180.257 177.584 0.050 0.000 1.191 58 A CA 2.516 54.570 52.037 0.028 0.000 0.623 58 A CB -1.735 17.270 19.000 0.008 0.000 0.826 58 A HN 0.798 nan 8.150 nan 0.000 0.444 59 T N -4.665 109.925 114.554 0.060 0.000 2.894 59 T HA 0.362 4.711 4.350 -0.000 0.000 0.258 59 T C 1.585 176.344 174.700 0.098 0.000 1.043 59 T CA 1.441 63.583 62.100 0.069 0.000 1.141 59 T CB -0.279 68.629 68.868 0.067 0.000 0.873 59 T HN 1.856 nan 8.240 nan 0.000 0.449 60 G N 1.312 110.203 108.800 0.151 0.000 2.141 60 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.231 60 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.231 60 G C -0.220 174.796 174.900 0.193 0.000 0.984 60 G CA -0.088 45.130 45.100 0.196 0.000 0.660 60 G HN 0.719 nan 8.290 nan 0.000 0.525 61 N N -0.510 118.303 118.700 0.188 0.000 2.473 61 N HA 0.568 5.307 4.740 -0.000 0.000 0.291 61 N C -0.136 175.520 175.510 0.243 0.000 1.083 61 N CA -0.601 52.549 53.050 0.167 0.000 0.951 61 N CB 2.157 40.715 38.487 0.117 0.000 1.164 61 N HN 0.065 nan 8.380 nan 0.000 0.480 62 V N 1.261 121.300 119.914 0.207 0.000 2.630 62 V HA 0.631 4.750 4.120 -0.000 0.000 0.305 62 V C 0.292 176.522 176.094 0.227 0.000 1.046 62 V CA -0.778 61.684 62.300 0.271 0.000 0.934 62 V CB 1.476 33.433 31.823 0.224 0.000 1.003 62 V HN 0.763 nan 8.190 nan 0.000 0.451 63 A N 2.958 125.948 122.820 0.282 0.000 2.271 63 A HA 0.763 5.083 4.320 -0.000 0.000 0.288 63 A C 0.230 177.984 177.584 0.285 0.000 1.094 63 A CA -0.309 51.870 52.037 0.237 0.000 0.828 63 A CB 0.637 19.781 19.000 0.239 0.000 1.091 63 A HN 0.768 nan 8.150 nan 0.000 0.493 64 S N -0.485 115.323 115.700 0.180 0.000 2.593 64 S HA 0.785 5.254 4.470 -0.000 0.000 0.297 64 S C -0.851 173.843 174.600 0.157 0.000 1.112 64 S CA -0.284 57.988 58.200 0.120 0.000 1.043 64 S CB 0.961 64.145 63.200 -0.027 0.000 1.054 64 S HN 0.822 nan 8.310 nan 0.000 0.516 65 F N 0.524 120.516 119.950 0.070 0.000 2.601 65 F HA 0.851 5.377 4.527 -0.000 0.000 0.309 65 F C -1.601 174.112 175.800 -0.146 0.000 1.089 65 F CA -1.447 56.460 58.000 -0.155 0.000 0.940 65 F CB 0.905 39.766 39.000 -0.232 0.000 1.273 65 F HN 0.376 nan 8.300 nan 0.000 0.450 66 L N 2.610 123.779 121.223 -0.090 0.000 2.376 66 L HA 0.802 5.141 4.340 -0.000 0.000 0.275 66 L C -0.901 175.903 176.870 -0.109 0.000 0.987 66 L CA 0.089 54.877 54.840 -0.087 0.000 0.828 66 L CB 1.690 43.667 42.059 -0.138 0.000 1.249 66 L HN 1.026 nan 8.230 nan 0.000 0.409 67 T N 2.811 117.413 114.554 0.079 0.000 2.916 67 T HA 0.805 5.155 4.350 -0.000 0.000 0.305 67 T C -1.294 173.480 174.700 0.123 0.000 1.119 67 T CA -0.016 62.166 62.100 0.137 0.000 1.008 67 T CB 1.184 70.313 68.868 0.435 0.000 1.129 67 T HN 0.886 nan 8.240 nan 0.000 0.480 68 S N 3.198 118.991 115.700 0.156 0.000 2.549 68 S HA 0.942 5.412 4.470 -0.000 0.000 0.280 68 S C -1.244 173.547 174.600 0.319 0.000 1.109 68 S CA -0.774 57.455 58.200 0.048 0.000 0.905 68 S CB 1.506 64.711 63.200 0.009 0.000 1.081 68 S HN 0.994 nan 8.310 nan 0.000 0.477 69 F N -1.001 119.097 119.950 0.247 0.000 2.678 69 F HA 0.839 5.366 4.527 -0.000 0.000 0.308 69 F C -0.935 174.909 175.800 0.073 0.000 1.118 69 F CA -0.850 57.307 58.000 0.261 0.000 0.959 69 F CB 1.005 40.182 39.000 0.294 0.000 1.305 69 F HN 0.809 nan 8.300 nan 0.000 0.443 70 S N 1.847 117.755 115.700 0.347 0.000 2.513 70 S HA 0.928 5.398 4.470 -0.000 0.000 0.299 70 S C -1.236 173.397 174.600 0.056 0.000 1.087 70 S CA -0.566 57.676 58.200 0.070 0.000 1.012 70 S CB 1.939 65.141 63.200 0.004 0.000 1.044 70 S HN 1.307 nan 8.310 nan 0.000 0.485 71 F N -0.816 119.113 119.950 -0.035 0.000 2.626 71 F HA 0.839 5.366 4.527 -0.000 0.000 0.311 71 F C -0.828 174.920 175.800 -0.088 0.000 1.088 71 F CA -1.082 56.841 58.000 -0.128 0.000 0.949 71 F CB 1.422 40.269 39.000 -0.256 0.000 1.322 71 F HN 0.786 nan 8.300 nan 0.000 0.461 72 E N 3.412 123.728 120.200 0.194 0.000 2.224 72 E HA 0.552 4.901 4.350 -0.000 0.000 0.265 72 E C -1.803 174.865 176.600 0.113 0.000 0.878 72 E CA -0.852 55.616 56.400 0.114 0.000 0.759 72 E CB 1.749 31.466 29.700 0.027 0.000 1.164 72 E HN 0.843 nan 8.360 nan 0.000 0.414 73 M N 3.752 123.409 119.600 0.094 0.000 2.383 73 M HA 0.416 4.896 4.480 -0.000 0.000 0.325 73 M C -0.678 175.591 176.300 -0.051 0.000 1.092 73 M CA -0.778 54.494 55.300 -0.047 0.000 0.961 73 M CB 2.245 34.809 32.600 -0.060 0.000 1.672 73 M HN 0.366 nan 8.290 nan 0.000 0.438 74 K N 1.728 122.075 120.400 -0.088 0.000 2.468 74 K HA 0.382 4.702 4.320 -0.000 0.000 0.252 74 K C -1.443 175.120 176.600 -0.061 0.000 0.932 74 K CA -0.648 55.605 56.287 -0.058 0.000 0.794 74 K CB 1.964 34.441 32.500 -0.038 0.000 1.241 74 K HN 0.535 nan 8.250 nan 0.000 0.428 75 D N 2.136 122.512 120.400 -0.040 0.000 2.369 75 D HA 0.399 5.039 4.640 -0.000 0.000 0.241 75 D C -0.143 176.151 176.300 -0.010 0.000 1.271 75 D CA 0.413 54.398 54.000 -0.024 0.000 0.942 75 D CB 0.495 41.288 40.800 -0.012 0.000 1.129 75 D HN 0.494 nan 8.370 nan 0.000 0.476 76 I N -4.016 116.564 120.570 0.017 0.000 2.714 76 I HA 0.256 4.426 4.170 -0.000 0.000 0.290 76 I C -0.810 175.368 176.117 0.102 0.000 1.663 76 I CA -1.252 60.076 61.300 0.047 0.000 1.011 76 I CB 1.286 39.309 38.000 0.039 0.000 1.462 76 I HN 0.099 nan 8.210 nan 0.000 0.476 77 K N 2.762 123.218 120.400 0.093 0.000 2.229 77 K HA 0.160 4.480 4.320 -0.000 0.000 0.250 77 K C -0.248 176.484 176.600 0.219 0.000 1.016 77 K CA -0.115 56.224 56.287 0.086 0.000 0.866 77 K CB 0.527 33.051 32.500 0.041 0.000 1.028 77 K HN 0.626 nan 8.250 nan 0.000 0.514 78 D N -0.396 120.065 120.400 0.103 0.000 2.503 78 D HA 0.070 4.710 4.640 -0.000 0.000 0.218 78 D C -0.406 175.805 176.300 -0.148 0.000 1.183 78 D CA 0.187 54.122 54.000 -0.108 0.000 0.827 78 D CB 0.412 41.061 40.800 -0.252 0.000 1.034 78 D HN 0.303 nan 8.370 nan 0.000 0.510 79 Y N 1.332 121.615 120.300 -0.028 0.000 2.480 79 Y HA 0.319 4.869 4.550 -0.000 0.000 0.323 79 Y C 0.843 176.710 175.900 -0.054 0.000 1.267 79 Y CA -0.757 57.317 58.100 -0.043 0.000 1.336 79 Y CB 0.683 39.117 38.460 -0.043 0.000 1.361 79 Y HN -0.273 nan 8.280 nan 0.000 0.518 80 D N 1.096 121.548 120.400 0.086 0.000 2.256 80 D HA 0.282 4.922 4.640 -0.000 0.000 0.246 80 D C -2.751 173.517 176.300 -0.054 0.000 1.042 80 D CA -1.748 52.247 54.000 -0.007 0.000 0.841 80 D CB 1.529 42.288 40.800 -0.068 0.000 1.223 80 D HN 0.151 nan 8.370 nan 0.000 0.470 81 P HA 0.244 nan 4.420 nan 0.000 0.261 81 P C -0.931 176.347 177.300 -0.036 0.000 1.183 81 P CA 0.472 63.553 63.100 -0.031 0.000 0.761 81 P CB 0.503 32.196 31.700 -0.012 0.000 0.785 82 A N 3.254 126.072 122.820 -0.003 0.000 2.517 82 A HA 0.187 4.507 4.320 -0.000 0.000 0.296 82 A C 0.013 177.672 177.584 0.124 0.000 0.983 82 A CA -0.580 51.489 52.037 0.054 0.000 0.634 82 A CB 0.128 19.048 19.000 -0.133 0.000 1.341 82 A HN 0.412 nan 8.150 nan 0.000 0.438 83 D N 0.107 120.593 120.400 0.144 0.000 2.301 83 D HA 0.393 5.033 4.640 -0.000 0.000 0.206 83 D C 1.010 177.434 176.300 0.207 0.000 0.979 83 D CA 1.839 55.951 54.000 0.187 0.000 0.874 83 D CB 0.857 41.752 40.800 0.159 0.000 0.968 83 D HN 1.605 nan 8.370 nan 0.000 0.510 84 G N 0.523 109.494 108.800 0.284 0.000 2.347 84 G HA2 0.061 4.021 3.960 -0.000 0.000 0.341 84 G HA3 0.061 4.021 3.960 -0.000 0.000 0.341 84 G C -1.396 173.632 174.900 0.213 0.000 1.287 84 G CA -0.958 44.328 45.100 0.310 0.000 0.984 84 G HN 0.036 nan 8.290 nan 0.000 0.526 85 I N 0.430 121.099 120.570 0.164 0.000 2.498 85 I HA 0.715 4.885 4.170 -0.000 0.000 0.301 85 I C 0.151 176.362 176.117 0.157 0.000 0.984 85 I CA -0.927 60.413 61.300 0.067 0.000 1.204 85 I CB 1.914 39.798 38.000 -0.194 0.000 1.362 85 I HN 0.585 nan 8.210 nan 0.000 0.471 86 I N 5.201 125.834 120.570 0.105 0.000 2.512 86 I HA 0.333 4.503 4.170 -0.000 0.000 0.287 86 I C -1.496 174.764 176.117 0.238 0.000 1.069 86 I CA -0.657 60.705 61.300 0.104 0.000 1.056 86 I CB 1.756 39.714 38.000 -0.071 0.000 1.229 86 I HN 0.444 nan 8.210 nan 0.000 0.429 87 F N 10.185 130.214 119.950 0.131 0.000 2.424 87 F HA 0.564 5.091 4.527 -0.000 0.000 0.356 87 F C -1.085 174.747 175.800 0.054 0.000 1.110 87 F CA -0.760 57.233 58.000 -0.011 0.000 1.161 87 F CB 0.587 39.684 39.000 0.161 0.000 1.115 87 F HN 0.320 nan 8.300 nan 0.000 0.507 88 F N 5.685 125.203 119.950 -0.720 0.000 2.620 88 F HA 0.818 5.345 4.527 -0.000 0.000 0.320 88 F C -1.828 173.531 175.800 -0.734 0.000 1.069 88 F CA -2.159 55.476 58.000 -0.607 0.000 0.953 88 F CB 1.092 39.829 39.000 -0.439 0.000 1.322 88 F HN 0.220 nan 8.300 nan 0.000 0.479 89 I N 2.355 122.516 120.570 -0.682 0.000 2.439 89 I HA 0.728 4.897 4.170 -0.000 0.000 0.285 89 I C -0.489 175.402 176.117 -0.377 0.000 1.021 89 I CA -0.744 60.028 61.300 -0.880 0.000 1.091 89 I CB 1.393 38.864 38.000 -0.883 0.000 1.242 89 I HN 1.018 nan 8.210 nan 0.000 0.439 90 A N 7.423 130.027 122.820 -0.360 0.000 2.483 90 A HA 0.942 5.262 4.320 -0.000 0.000 0.286 90 A C -2.857 174.639 177.584 -0.145 0.000 1.207 90 A CA -1.880 50.115 52.037 -0.070 0.000 0.764 90 A CB 1.312 20.460 19.000 0.248 0.000 1.341 90 A HN 0.348 nan 8.150 nan 0.000 0.428 91 P HA 0.062 nan 4.420 nan 0.000 0.270 91 P C 0.376 177.647 177.300 -0.047 0.000 1.227 91 P CA 0.308 63.353 63.100 -0.092 0.000 0.788 91 P CB 0.346 32.000 31.700 -0.076 0.000 0.926 92 E N 0.847 121.027 120.200 -0.033 0.000 2.333 92 E HA -0.217 4.133 4.350 -0.000 0.000 0.198 92 E C 0.147 176.745 176.600 -0.003 0.000 1.007 92 E CA 1.467 57.857 56.400 -0.017 0.000 0.845 92 E CB -0.641 29.051 29.700 -0.012 0.000 0.766 92 E HN 0.482 nan 8.360 nan 0.000 0.507 93 D N -0.023 120.381 120.400 0.006 0.000 2.440 93 D HA -0.006 4.634 4.640 -0.000 0.000 0.216 93 D C 0.060 176.377 176.300 0.029 0.000 1.150 93 D CA -0.325 53.684 54.000 0.016 0.000 0.832 93 D CB 0.385 41.195 40.800 0.017 0.000 0.992 93 D HN -0.027 nan 8.370 nan 0.000 0.502 94 T N 0.587 115.165 114.554 0.039 0.000 2.866 94 T HA -0.015 4.335 4.350 -0.000 0.000 0.293 94 T C -0.274 174.457 174.700 0.050 0.000 1.005 94 T CA 0.298 62.437 62.100 0.065 0.000 1.162 94 T CB 0.279 69.221 68.868 0.123 0.000 0.968 94 T HN 0.079 nan 8.240 nan 0.000 0.530 95 Q N 3.584 123.400 119.800 0.027 0.000 2.399 95 Q HA 0.440 4.780 4.340 -0.000 0.000 0.276 95 Q C 0.005 175.984 176.000 -0.034 0.000 1.098 95 Q CA -0.861 54.943 55.803 0.002 0.000 0.827 95 Q CB 1.892 30.633 28.738 0.005 0.000 1.386 95 Q HN 0.755 nan 8.270 nan 0.000 0.443 96 I N 3.431 123.968 120.570 -0.055 0.000 2.742 96 I HA -0.018 4.152 4.170 -0.000 0.000 0.287 96 I C -1.783 174.294 176.117 -0.066 0.000 1.186 96 I CA -1.153 60.091 61.300 -0.092 0.000 1.417 96 I CB -0.170 37.778 38.000 -0.087 0.000 1.377 96 I HN 0.233 nan 8.210 nan 0.000 0.556 97 P HA -0.156 nan 4.420 nan 0.000 0.261 97 P C -0.290 176.992 177.300 -0.029 0.000 1.140 97 P CA 0.176 63.250 63.100 -0.043 0.000 0.757 97 P CB 0.334 32.002 31.700 -0.055 0.000 0.735 98 A N 4.655 127.466 122.820 -0.014 0.000 2.563 98 A HA 0.359 4.679 4.320 -0.000 0.000 0.256 98 A C 1.354 178.932 177.584 -0.009 0.000 1.056 98 A CA 0.558 52.590 52.037 -0.009 0.000 0.775 98 A CB -1.165 17.833 19.000 -0.002 0.000 0.973 98 A HN 0.977 nan 8.150 nan 0.000 0.516 99 G N 2.943 111.736 108.800 -0.011 0.000 2.342 99 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.267 99 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.267 99 G C 0.405 175.299 174.900 -0.010 0.000 0.922 99 G CA 0.571 45.666 45.100 -0.008 0.000 1.342 99 G HN 1.795 nan 8.290 nan 0.000 0.430 100 S N -0.081 115.607 115.700 -0.019 0.000 2.592 100 S HA 0.469 4.939 4.470 -0.000 0.000 0.256 100 S C 1.782 176.378 174.600 -0.007 0.000 1.369 100 S CA 0.636 58.822 58.200 -0.024 0.000 0.984 100 S CB 0.319 63.492 63.200 -0.043 0.000 0.919 100 S HN 1.584 nan 8.310 nan 0.000 0.576 101 I N -1.684 118.886 120.570 0.001 0.000 4.541 101 I HA 0.488 4.658 4.170 -0.000 0.000 0.337 101 I C 0.888 177.020 176.117 0.026 0.000 1.338 101 I CA 0.136 61.449 61.300 0.021 0.000 1.244 101 I CB -0.374 37.653 38.000 0.044 0.000 1.417 101 I HN 0.883 nan 8.210 nan 0.000 0.501 102 G N 2.228 111.030 108.800 0.004 0.000 2.561 102 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.289 102 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.289 102 G C 0.854 175.781 174.900 0.045 0.000 1.169 102 G CA 0.450 45.550 45.100 0.001 0.000 0.980 102 G HN 1.714 nan 8.290 nan 0.000 0.550 103 G N -0.740 108.105 108.800 0.076 0.000 2.581 103 G HA2 0.272 4.232 3.960 -0.000 0.000 0.291 103 G HA3 0.272 4.232 3.960 -0.000 0.000 0.291 103 G C 1.322 176.328 174.900 0.176 0.000 1.277 103 G CA 1.595 46.789 45.100 0.156 0.000 0.959 103 G HN 2.493 nan 8.290 nan 0.000 0.554 104 G N -0.554 108.434 108.800 0.313 0.000 3.316 104 G HA2 0.507 4.466 3.960 -0.000 0.000 0.255 104 G HA3 0.507 4.466 3.960 -0.000 0.000 0.255 104 G C 1.025 175.900 174.900 -0.042 0.000 0.880 104 G CA 1.382 46.637 45.100 0.258 0.000 1.956 104 G HN 1.721 nan 8.290 nan 0.000 0.634 105 T N -2.122 112.379 114.554 -0.087 0.000 2.958 105 T HA 0.123 4.473 4.350 -0.000 0.000 0.256 105 T C 1.509 176.068 174.700 -0.235 0.000 0.983 105 T CA 0.199 62.172 62.100 -0.212 0.000 0.924 105 T CB -0.212 68.570 68.868 -0.142 0.000 1.136 105 T HN 0.607 nan 8.240 nan 0.000 0.506 106 L N 0.990 122.102 121.223 -0.185 0.000 4.367 106 L HA -0.216 4.123 4.340 -0.000 0.000 0.424 106 L C 1.408 178.075 176.870 -0.337 0.000 1.152 106 L CA 0.575 55.274 54.840 -0.236 0.000 0.974 106 L CB -2.580 39.341 42.059 -0.230 0.000 2.012 106 L HN 0.754 nan 8.230 nan 0.000 0.922 107 G N -1.153 107.458 108.800 -0.315 0.000 2.136 107 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.242 107 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.242 107 G C 0.494 175.097 174.900 -0.495 0.000 0.989 107 G CA 0.509 45.400 45.100 -0.348 0.000 0.682 107 G HN 1.040 nan 8.290 nan 0.000 0.522 108 V N -3.123 116.447 119.914 -0.573 0.000 3.371 108 V HA 0.606 4.726 4.120 -0.000 0.000 0.246 108 V C 1.148 177.047 176.094 -0.324 0.000 1.303 108 V CA 1.428 63.266 62.300 -0.769 0.000 1.156 108 V CB 0.329 31.157 31.823 -1.657 0.000 0.929 108 V HN 1.386 nan 8.190 nan 0.000 0.459 109 S N 1.694 117.282 115.700 -0.185 0.000 2.704 109 S HA 0.631 5.100 4.470 -0.000 0.000 0.305 109 S C -0.305 174.272 174.600 -0.039 0.000 1.107 109 S CA 0.028 58.241 58.200 0.023 0.000 0.993 109 S CB 1.983 65.212 63.200 0.048 0.000 1.110 109 S HN 0.620 nan 8.310 nan 0.000 0.534 110 D N 0.478 120.880 120.400 0.003 0.000 2.430 110 D HA 0.256 4.896 4.640 -0.000 0.000 0.285 110 D C 1.226 177.553 176.300 0.046 0.000 1.210 110 D CA -0.235 53.773 54.000 0.014 0.000 1.080 110 D CB -1.107 39.709 40.800 0.026 0.000 1.134 110 D HN 0.448 nan 8.370 nan 0.000 0.562 111 T N -1.024 113.576 114.554 0.078 0.000 2.821 111 T HA -0.069 4.281 4.350 -0.000 0.000 0.267 111 T C 1.406 176.246 174.700 0.233 0.000 1.046 111 T CA 0.882 63.064 62.100 0.137 0.000 1.139 111 T CB -0.107 68.813 68.868 0.086 0.000 0.871 111 T HN 0.244 nan 8.240 nan 0.000 0.454 112 K N 0.876 121.378 120.400 0.169 0.000 2.487 112 K HA 0.196 4.515 4.320 -0.000 0.000 0.192 112 K C 1.125 177.873 176.600 0.247 0.000 1.027 112 K CA 0.156 56.564 56.287 0.203 0.000 1.054 112 K CB -0.333 32.227 32.500 0.100 0.000 0.824 112 K HN 0.475 nan 8.250 nan 0.000 0.510 113 G N 1.523 110.390 108.800 0.111 0.000 2.415 113 G HA2 -0.097 3.862 3.960 -0.000 0.000 0.283 113 G HA3 -0.097 3.862 3.960 -0.000 0.000 0.283 113 G C -0.276 174.595 174.900 -0.049 0.000 1.014 113 G CA 0.305 45.288 45.100 -0.194 0.000 1.323 113 G HN 0.493 nan 8.290 nan 0.000 0.502 114 A N -0.339 122.485 122.820 0.006 0.000 2.577 114 A HA 1.123 5.443 4.320 -0.000 0.000 0.297 114 A C 0.280 177.891 177.584 0.044 0.000 1.060 114 A CA 0.286 52.321 52.037 -0.002 0.000 0.697 114 A CB 1.302 20.292 19.000 -0.017 0.000 1.281 114 A HN 2.429 nan 8.150 nan 0.000 0.402 115 G N -0.336 108.463 108.800 -0.001 0.000 2.548 115 G HA2 0.519 4.479 3.960 -0.000 0.000 0.301 115 G HA3 0.519 4.479 3.960 -0.000 0.000 0.301 115 G C -1.607 173.283 174.900 -0.018 0.000 1.349 115 G CA -0.635 44.527 45.100 0.103 0.000 0.792 115 G HN 0.941 nan 8.290 nan 0.000 0.481 116 H N 0.156 119.248 119.070 0.036 0.000 2.787 116 H HA 0.566 5.122 4.556 -0.000 0.000 0.275 116 H C -0.518 174.881 175.328 0.117 0.000 1.183 116 H CA -0.486 55.549 56.048 -0.020 0.000 1.290 116 H CB 0.071 29.845 29.762 0.021 0.000 1.438 116 H HN 0.515 nan 8.280 nan 0.000 0.487 117 F N 1.417 121.412 119.950 0.075 0.000 2.944 117 F HA 0.465 4.992 4.527 -0.000 0.000 0.324 117 F C -2.478 173.310 175.800 -0.020 0.000 1.151 117 F CA -1.070 56.932 58.000 0.003 0.000 0.883 117 F CB 0.671 39.705 39.000 0.056 0.000 1.341 117 F HN -0.014 nan 8.300 nan 0.000 0.456 118 V N 1.219 121.273 119.914 0.233 0.000 2.653 118 V HA 0.842 4.961 4.120 -0.000 0.000 0.298 118 V C -0.252 175.933 176.094 0.151 0.000 1.097 118 V CA 0.091 62.450 62.300 0.099 0.000 0.908 118 V CB 1.141 32.937 31.823 -0.046 0.000 1.024 118 V HN 1.459 nan 8.190 nan 0.000 0.435 119 G N 2.730 111.665 108.800 0.225 0.000 2.682 119 G HA2 0.675 4.635 3.960 -0.000 0.000 0.290 119 G HA3 0.675 4.635 3.960 -0.000 0.000 0.290 119 G C -1.751 173.209 174.900 0.099 0.000 1.425 119 G CA -0.614 44.545 45.100 0.099 0.000 0.807 119 G HN 0.498 nan 8.290 nan 0.000 0.482 120 V N 0.868 120.835 119.914 0.089 0.000 2.370 120 V HA 0.478 4.598 4.120 -0.000 0.000 0.279 120 V C -0.235 175.742 176.094 -0.195 0.000 1.029 120 V CA -0.614 61.676 62.300 -0.018 0.000 0.870 120 V CB 0.962 32.818 31.823 0.054 0.000 0.984 120 V HN 0.888 nan 8.190 nan 0.000 0.451 121 E N 4.215 124.267 120.200 -0.245 0.000 2.114 121 E HA 0.515 4.865 4.350 -0.000 0.000 0.266 121 E C -1.346 175.054 176.600 -0.334 0.000 0.896 121 E CA -0.594 55.667 56.400 -0.232 0.000 0.750 121 E CB 1.020 30.678 29.700 -0.071 0.000 1.121 121 E HN 0.466 nan 8.360 nan 0.000 0.413 122 F N 2.628 122.536 119.950 -0.070 0.000 2.405 122 F HA 0.205 4.732 4.527 -0.000 0.000 0.358 122 F C 0.550 176.336 175.800 -0.023 0.000 1.151 122 F CA -0.546 57.382 58.000 -0.121 0.000 1.161 122 F CB 0.464 39.340 39.000 -0.207 0.000 1.245 122 F HN 0.472 nan 8.300 nan 0.000 0.545 123 D N 1.705 122.099 120.400 -0.011 0.000 2.210 123 D HA 0.184 4.823 4.640 -0.000 0.000 0.249 123 D C 0.894 177.231 176.300 0.061 0.000 1.078 123 D CA 0.116 54.027 54.000 -0.149 0.000 0.875 123 D CB 1.661 41.904 40.800 -0.929 0.000 1.175 123 D HN 0.612 nan 8.370 nan 0.000 0.440 124 T N -0.054 114.597 114.554 0.163 0.000 2.975 124 T HA 0.089 4.439 4.350 -0.000 0.000 0.261 124 T C 0.081 174.961 174.700 0.301 0.000 0.984 124 T CA -0.192 62.034 62.100 0.211 0.000 0.911 124 T CB 0.165 69.136 68.868 0.172 0.000 1.127 124 T HN 0.279 nan 8.240 nan 0.000 0.514 125 Y N 2.024 122.409 120.300 0.142 0.000 2.346 125 Y HA 0.629 5.179 4.550 -0.000 0.000 0.332 125 Y C -0.170 175.851 175.900 0.202 0.000 0.985 125 Y CA -2.143 56.047 58.100 0.150 0.000 1.112 125 Y CB 2.241 40.776 38.460 0.125 0.000 1.170 125 Y HN 0.054 nan 8.280 nan 0.000 0.447 126 S N 4.999 120.626 115.700 -0.123 0.000 2.962 126 S HA 0.058 4.528 4.470 -0.000 0.000 0.320 126 S C -0.383 174.045 174.600 -0.288 0.000 1.186 126 S CA -0.251 57.876 58.200 -0.121 0.000 1.180 126 S CB -1.126 62.009 63.200 -0.107 0.000 1.491 126 S HN 0.661 nan 8.310 nan 0.000 0.556 127 N N 2.977 121.635 118.700 -0.069 0.000 3.050 127 N HA 0.065 4.805 4.740 -0.000 0.000 0.289 127 N C 1.335 176.812 175.510 -0.055 0.000 1.209 127 N CA 0.053 53.081 53.050 -0.036 0.000 1.154 127 N CB 0.597 39.238 38.487 0.257 0.000 1.444 127 N HN 0.643 nan 8.380 nan 0.000 0.529 128 S N 0.472 116.099 115.700 -0.121 0.000 2.444 128 S HA -0.333 4.136 4.470 -0.000 0.000 0.244 128 S C 1.418 175.935 174.600 -0.139 0.000 1.025 128 S CA 1.257 59.396 58.200 -0.102 0.000 0.995 128 S CB -0.371 62.768 63.200 -0.102 0.000 0.781 128 S HN 0.724 nan 8.310 nan 0.000 0.496 129 E N -0.103 119.936 120.200 -0.269 0.000 2.463 129 E HA -0.149 4.201 4.350 -0.000 0.000 0.201 129 E C 0.007 176.277 176.600 -0.549 0.000 1.045 129 E CA 0.823 56.946 56.400 -0.462 0.000 0.872 129 E CB -0.441 28.848 29.700 -0.684 0.000 0.797 129 E HN 0.831 nan 8.360 nan 0.000 0.538 130 Y N 0.503 120.804 120.300 0.001 0.000 2.696 130 Y HA 0.269 4.819 4.550 -0.000 0.000 0.255 130 Y C -0.356 175.544 175.900 -0.000 0.000 1.103 130 Y CA -1.434 56.673 58.100 0.012 0.000 1.126 130 Y CB -0.071 38.410 38.460 0.036 0.000 1.197 130 Y HN -0.123 nan 8.280 nan 0.000 0.574 131 N N 2.219 120.962 118.700 0.072 0.000 2.642 131 N HA -0.207 4.532 4.740 -0.000 0.000 0.269 131 N C -1.147 174.367 175.510 0.006 0.000 1.073 131 N CA 1.035 54.100 53.050 0.025 0.000 0.748 131 N CB -0.379 38.124 38.487 0.027 0.000 0.894 131 N HN 0.417 nan 8.380 nan 0.000 0.548 132 D N 0.502 120.890 120.400 -0.018 0.000 2.168 132 D HA 0.428 5.067 4.640 -0.000 0.000 0.246 132 D C -2.145 174.045 176.300 -0.183 0.000 1.050 132 D CA -1.564 52.373 54.000 -0.106 0.000 0.857 132 D CB 1.236 42.041 40.800 0.008 0.000 1.169 132 D HN 0.046 nan 8.370 nan 0.000 0.453 133 P HA 0.129 nan 4.420 nan 0.000 0.268 133 P C -2.004 175.235 177.300 -0.102 0.000 1.205 133 P CA -0.929 62.044 63.100 -0.212 0.000 0.771 133 P CB 0.280 31.822 31.700 -0.262 0.000 0.858 134 P HA -0.054 nan 4.420 nan 0.000 0.269 134 P C -0.286 177.050 177.300 0.059 0.000 1.376 134 P CA 0.809 63.912 63.100 0.005 0.000 0.775 134 P CB -0.278 31.422 31.700 0.000 0.000 1.345 135 T N -4.656 109.970 114.554 0.119 0.000 2.792 135 T HA 0.273 4.623 4.350 -0.000 0.000 0.303 135 T C -1.026 173.856 174.700 0.304 0.000 1.310 135 T CA -0.872 61.329 62.100 0.169 0.000 1.007 135 T CB 0.648 69.594 68.868 0.131 0.000 1.335 135 T HN -0.343 nan 8.240 nan 0.000 0.504 136 D N 2.785 123.326 120.400 0.235 0.000 2.502 136 D HA 0.227 4.867 4.640 -0.000 0.000 0.249 136 D C 0.575 177.104 176.300 0.382 0.000 1.188 136 D CA 0.790 54.945 54.000 0.259 0.000 0.890 136 D CB 0.030 40.898 40.800 0.113 0.000 1.140 136 D HN 0.672 nan 8.370 nan 0.000 0.505 137 H N -0.481 118.790 119.070 0.335 0.000 2.869 137 H HA 0.784 5.340 4.556 -0.000 0.000 0.342 137 H C -0.968 174.563 175.328 0.339 0.000 1.250 137 H CA -1.153 55.089 56.048 0.324 0.000 1.217 137 H CB 0.560 30.438 29.762 0.193 0.000 1.917 137 H HN 0.092 nan 8.280 nan 0.000 0.586 138 V N -0.610 119.483 119.914 0.298 0.000 2.876 138 V HA 0.691 4.811 4.120 -0.000 0.000 0.312 138 V C 0.086 176.245 176.094 0.109 0.000 1.085 138 V CA -0.058 62.276 62.300 0.058 0.000 0.945 138 V CB 1.804 33.592 31.823 -0.059 0.000 1.017 138 V HN 1.225 nan 8.190 nan 0.000 0.428 139 G N 3.068 111.875 108.800 0.012 0.000 2.632 139 G HA2 0.608 4.568 3.960 -0.000 0.000 0.292 139 G HA3 0.608 4.568 3.960 -0.000 0.000 0.292 139 G C -1.842 173.068 174.900 0.017 0.000 1.465 139 G CA -0.640 44.497 45.100 0.061 0.000 0.824 139 G HN 0.387 nan 8.290 nan 0.000 0.509 140 I N 1.198 121.795 120.570 0.046 0.000 2.428 140 I HA 0.422 4.591 4.170 -0.000 0.000 0.296 140 I C -0.709 175.447 176.117 0.065 0.000 0.985 140 I CA -0.574 60.759 61.300 0.055 0.000 1.260 140 I CB 1.560 39.596 38.000 0.061 0.000 1.389 140 I HN 0.350 nan 8.210 nan 0.000 0.484 141 D N 5.001 125.452 120.400 0.085 0.000 2.646 141 D HA 0.436 5.076 4.640 -0.000 0.000 0.245 141 D C -0.922 175.388 176.300 0.017 0.000 1.099 141 D CA -0.234 53.820 54.000 0.091 0.000 0.849 141 D CB 3.362 44.296 40.800 0.224 0.000 1.448 141 D HN 0.073 nan 8.370 nan 0.000 0.489 142 V N 2.815 122.674 119.914 -0.091 0.000 2.385 142 V HA 0.220 4.339 4.120 -0.000 0.000 0.277 142 V C 0.196 176.100 176.094 -0.317 0.000 1.012 142 V CA -0.646 61.547 62.300 -0.180 0.000 0.832 142 V CB 0.412 32.184 31.823 -0.085 0.000 1.028 142 V HN 0.729 nan 8.190 nan 0.000 0.436 143 N N 2.183 120.487 118.700 -0.659 0.000 2.776 143 N HA -0.171 4.569 4.740 -0.000 0.000 0.249 143 N C -0.078 175.110 175.510 -0.536 0.000 1.111 143 N CA 0.886 53.531 53.050 -0.675 0.000 0.711 143 N CB -0.508 37.803 38.487 -0.293 0.000 1.065 143 N HN 0.746 nan 8.380 nan 0.000 0.556 144 S N -1.589 113.768 115.700 -0.571 0.000 2.718 144 S HA 0.253 4.722 4.470 -0.000 0.000 0.271 144 S C -0.333 174.319 174.600 0.087 0.000 0.999 144 S CA -0.252 57.879 58.200 -0.114 0.000 0.899 144 S CB 0.589 63.736 63.200 -0.088 0.000 1.148 144 S HN 0.478 nan 8.310 nan 0.000 0.463 145 V N 0.216 120.153 119.914 0.038 0.000 3.177 145 V HA 0.510 4.630 4.120 -0.000 0.000 0.342 145 V C 0.131 176.241 176.094 0.026 0.000 1.379 145 V CA 0.488 62.795 62.300 0.012 0.000 1.191 145 V CB 0.034 31.754 31.823 -0.172 0.000 1.167 145 V HN 0.678 nan 8.190 nan 0.000 0.471 146 D N 1.376 121.800 120.400 0.040 0.000 2.622 146 D HA 0.291 4.931 4.640 -0.000 0.000 0.262 146 D C 0.468 176.796 176.300 0.047 0.000 1.189 146 D CA 0.107 54.148 54.000 0.068 0.000 0.985 146 D CB 0.400 41.241 40.800 0.068 0.000 0.994 146 D HN 0.316 nan 8.370 nan 0.000 0.513 147 S N 0.519 116.257 115.700 0.064 0.000 2.558 147 S HA -0.062 4.408 4.470 -0.000 0.000 0.297 147 S C 1.596 176.218 174.600 0.036 0.000 1.283 147 S CA -0.373 57.863 58.200 0.060 0.000 1.044 147 S CB 1.202 64.456 63.200 0.090 0.000 0.789 147 S HN 0.322 nan 8.310 nan 0.000 0.500 148 V N 1.690 121.624 119.914 0.032 0.000 2.426 148 V HA 0.122 4.242 4.120 -0.000 0.000 0.242 148 V C 0.755 176.866 176.094 0.029 0.000 1.036 148 V CA 1.286 63.600 62.300 0.022 0.000 1.044 148 V CB -0.151 31.683 31.823 0.017 0.000 0.688 148 V HN 0.653 nan 8.190 nan 0.000 0.462 149 K N 0.718 121.142 120.400 0.040 0.000 2.316 149 K HA 0.585 4.905 4.320 -0.000 0.000 0.251 149 K C -0.731 175.907 176.600 0.064 0.000 0.934 149 K CA -0.148 56.166 56.287 0.045 0.000 0.802 149 K CB 1.986 34.512 32.500 0.043 0.000 1.171 149 K HN 0.402 nan 8.250 nan 0.000 0.426 150 T N -0.799 113.796 114.554 0.069 0.000 2.900 150 T HA 0.659 5.009 4.350 -0.000 0.000 0.303 150 T C -1.378 173.389 174.700 0.111 0.000 1.142 150 T CA -0.936 61.228 62.100 0.106 0.000 1.007 150 T CB 1.477 70.388 68.868 0.072 0.000 1.156 150 T HN 0.437 nan 8.240 nan 0.000 0.490 151 V N 1.438 121.450 119.914 0.163 0.000 2.668 151 V HA 0.616 4.736 4.120 -0.000 0.000 0.304 151 V C -3.107 173.132 176.094 0.241 0.000 1.071 151 V CA -2.390 60.008 62.300 0.165 0.000 0.894 151 V CB 2.004 33.910 31.823 0.138 0.000 1.008 151 V HN 0.788 nan 8.190 nan 0.000 0.425 152 P HA 0.122 nan 4.420 nan 0.000 0.261 152 P C -1.238 176.259 177.300 0.327 0.000 1.183 152 P CA 0.667 63.909 63.100 0.236 0.000 0.761 152 P CB 0.155 31.948 31.700 0.154 0.000 0.785 153 W N 4.520 125.908 121.300 0.147 0.000 3.630 153 W HA 0.590 5.249 4.660 -0.000 0.000 0.433 153 W C -1.067 175.526 176.519 0.123 0.000 1.279 153 W CA -0.377 57.053 57.345 0.141 0.000 0.929 153 W CB 0.803 30.370 29.460 0.179 0.000 2.266 153 W HN 0.230 nan 8.180 nan 0.000 0.658 154 N N 1.064 119.279 118.700 -0.808 0.000 3.261 154 N HA 0.136 4.876 4.740 -0.000 0.000 0.227 154 N C -2.118 172.659 175.510 -1.221 0.000 1.338 154 N CA -0.121 52.502 53.050 -0.712 0.000 0.833 154 N CB 0.946 39.209 38.487 -0.373 0.000 1.606 154 N HN 0.305 nan 8.380 nan 0.000 0.649 155 S N 2.301 117.374 115.700 -1.044 0.000 2.474 155 S HA 0.411 4.881 4.470 -0.000 0.000 0.276 155 S C -0.310 174.076 174.600 -0.357 0.000 1.227 155 S CA -0.353 57.344 58.200 -0.838 0.000 1.050 155 S CB 0.209 63.204 63.200 -0.342 0.000 0.939 155 S HN 0.302 nan 8.310 nan 0.000 0.490 156 V N 5.653 125.408 119.914 -0.266 0.000 2.364 156 V HA 0.298 4.417 4.120 -0.000 0.000 0.272 156 V C 0.720 176.769 176.094 -0.076 0.000 1.036 156 V CA -0.661 61.554 62.300 -0.142 0.000 0.880 156 V CB 1.156 32.908 31.823 -0.119 0.000 0.991 156 V HN 0.951 nan 8.190 nan 0.000 0.460 157 S N 4.568 120.232 115.700 -0.060 0.000 2.563 157 S HA 0.314 4.784 4.470 -0.000 0.000 0.294 157 S C 1.351 175.932 174.600 -0.031 0.000 1.279 157 S CA 0.702 58.878 58.200 -0.041 0.000 1.069 157 S CB -0.109 63.070 63.200 -0.035 0.000 0.828 157 S HN 2.062 nan 8.310 nan 0.000 0.497 158 G N 2.873 111.659 108.800 -0.025 0.000 2.179 158 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.257 158 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.257 158 G C 0.096 174.985 174.900 -0.019 0.000 1.010 158 G CA 0.179 45.268 45.100 -0.019 0.000 0.736 158 G HN 1.465 nan 8.290 nan 0.000 0.513 159 A N -0.369 122.438 122.820 -0.020 0.000 2.318 159 A HA 0.774 5.094 4.320 -0.000 0.000 0.324 159 A C 0.244 177.802 177.584 -0.043 0.000 1.170 159 A CA -0.331 51.688 52.037 -0.030 0.000 0.810 159 A CB 1.743 20.720 19.000 -0.039 0.000 1.198 159 A HN 1.115 nan 8.150 nan 0.000 0.484 160 V N 3.564 123.444 119.914 -0.057 0.000 2.439 160 V HA 0.247 4.366 4.120 -0.000 0.000 0.271 160 V C 0.120 176.120 176.094 -0.157 0.000 1.040 160 V CA -0.029 62.213 62.300 -0.097 0.000 1.002 160 V CB 0.635 32.422 31.823 -0.061 0.000 1.000 160 V HN 0.579 nan 8.190 nan 0.000 0.477 161 V N 5.973 125.687 119.914 -0.333 0.000 2.581 161 V HA 0.495 4.615 4.120 -0.000 0.000 0.303 161 V C 0.093 175.899 176.094 -0.480 0.000 1.041 161 V CA -0.980 61.066 62.300 -0.423 0.000 0.907 161 V CB 1.958 33.400 31.823 -0.635 0.000 0.994 161 V HN 0.820 nan 8.190 nan 0.000 0.442 162 K N 2.383 122.616 120.400 -0.279 0.000 2.221 162 K HA 0.888 5.208 4.320 -0.000 0.000 0.243 162 K C -1.572 174.894 176.600 -0.223 0.000 0.968 162 K CA -0.789 55.372 56.287 -0.210 0.000 0.846 162 K CB 2.416 34.850 32.500 -0.110 0.000 1.141 162 K HN 0.403 nan 8.250 nan 0.000 0.434 163 V N 1.324 121.068 119.914 -0.283 0.000 2.711 163 V HA 0.229 4.349 4.120 -0.000 0.000 0.304 163 V C -0.959 174.916 176.094 -0.365 0.000 1.097 163 V CA -0.851 61.242 62.300 -0.346 0.000 0.906 163 V CB 2.199 33.702 31.823 -0.533 0.000 1.015 163 V HN 0.799 nan 8.190 nan 0.000 0.427 164 T N 4.214 118.656 114.554 -0.186 0.000 2.797 164 T HA 0.703 5.053 4.350 -0.000 0.000 0.279 164 T C -0.530 174.134 174.700 -0.061 0.000 0.991 164 T CA -0.409 61.622 62.100 -0.115 0.000 0.979 164 T CB 1.591 70.422 68.868 -0.062 0.000 0.943 164 T HN 0.416 nan 8.240 nan 0.000 0.444 165 V N 4.891 124.806 119.914 0.002 0.000 2.588 165 V HA 0.578 4.698 4.120 -0.000 0.000 0.304 165 V C -0.399 175.745 176.094 0.082 0.000 1.042 165 V CA -0.844 61.519 62.300 0.106 0.000 0.877 165 V CB 1.703 33.701 31.823 0.292 0.000 0.996 165 V HN 0.800 nan 8.190 nan 0.000 0.425 166 I N 4.104 124.679 120.570 0.008 0.000 2.530 166 I HA 0.514 4.684 4.170 -0.000 0.000 0.297 166 I C -1.479 174.541 176.117 -0.163 0.000 1.011 166 I CA -0.870 60.369 61.300 -0.102 0.000 1.107 166 I CB 2.290 40.236 38.000 -0.089 0.000 1.285 166 I HN 0.696 nan 8.210 nan 0.000 0.436 167 Y N 4.618 124.599 120.300 -0.532 0.000 2.344 167 Y HA 0.314 4.863 4.550 -0.000 0.000 0.328 167 Y C -0.863 174.817 175.900 -0.366 0.000 1.067 167 Y CA -1.087 56.680 58.100 -0.556 0.000 1.247 167 Y CB 1.035 38.791 38.460 -1.173 0.000 1.113 167 Y HN 0.588 nan 8.280 nan 0.000 0.465 168 D N 2.223 122.265 120.400 -0.596 0.000 2.256 168 D HA 0.219 4.859 4.640 -0.000 0.000 0.250 168 D C 0.886 176.826 176.300 -0.599 0.000 1.093 168 D CA 0.440 54.174 54.000 -0.444 0.000 0.882 168 D CB 1.624 42.254 40.800 -0.284 0.000 1.185 168 D HN 0.483 nan 8.370 nan 0.000 0.437 169 S N 1.958 117.454 115.700 -0.340 0.000 2.371 169 S HA -0.152 4.318 4.470 -0.000 0.000 0.221 169 S C 2.016 176.514 174.600 -0.170 0.000 1.036 169 S CA 0.877 58.939 58.200 -0.231 0.000 0.965 169 S CB -0.855 62.319 63.200 -0.043 0.000 0.845 169 S HN 0.544 nan 8.310 nan 0.000 0.475 170 S N 2.586 118.208 115.700 -0.131 0.000 2.380 170 S HA -0.191 4.279 4.470 -0.000 0.000 0.229 170 S C 2.008 176.541 174.600 -0.110 0.000 1.043 170 S CA 1.957 60.099 58.200 -0.095 0.000 1.038 170 S CB -1.681 61.471 63.200 -0.078 0.000 0.872 170 S HN 0.878 nan 8.310 nan 0.000 0.456 171 T N -2.054 112.407 114.554 -0.155 0.000 3.001 171 T HA 0.344 4.694 4.350 -0.000 0.000 0.251 171 T C 0.394 174.986 174.700 -0.181 0.000 1.040 171 T CA 0.021 62.036 62.100 -0.141 0.000 0.985 171 T CB -0.516 68.276 68.868 -0.126 0.000 1.011 171 T HN 0.495 nan 8.240 nan 0.000 0.509 172 K N 1.405 121.622 120.400 -0.306 0.000 3.071 172 K HA -0.124 4.196 4.320 -0.000 0.000 0.265 172 K C -0.788 175.624 176.600 -0.314 0.000 1.060 172 K CA 0.674 56.723 56.287 -0.397 0.000 0.767 172 K CB -2.589 29.840 32.500 -0.118 0.000 1.241 172 K HN 0.441 nan 8.250 nan 0.000 0.486 173 T N 1.500 115.838 114.554 -0.360 0.000 2.743 173 T HA 0.344 4.694 4.350 -0.000 0.000 0.292 173 T C -0.277 174.358 174.700 -0.109 0.000 0.972 173 T CA -0.744 61.259 62.100 -0.162 0.000 0.967 173 T CB 0.979 69.773 68.868 -0.122 0.000 0.926 173 T HN 0.181 nan 8.240 nan 0.000 0.459 174 L N 4.619 125.902 121.223 0.100 0.000 2.342 174 L HA 0.403 4.743 4.340 -0.000 0.000 0.285 174 L C -0.019 176.907 176.870 0.094 0.000 1.095 174 L CA 0.255 55.218 54.840 0.206 0.000 0.843 174 L CB -0.082 42.147 42.059 0.283 0.000 1.201 174 L HN 0.496 nan 8.230 nan 0.000 0.445 175 S N 3.827 119.557 115.700 0.050 0.000 2.508 175 S HA 0.798 5.268 4.470 -0.000 0.000 0.284 175 S C -0.662 173.970 174.600 0.055 0.000 1.192 175 S CA -0.629 57.589 58.200 0.029 0.000 1.070 175 S CB 1.663 64.856 63.200 -0.013 0.000 1.004 175 S HN 0.412 nan 8.310 nan 0.000 0.493 176 V N 1.576 121.519 119.914 0.048 0.000 2.668 176 V HA 0.784 4.904 4.120 -0.000 0.000 0.304 176 V C -0.607 175.503 176.094 0.027 0.000 1.071 176 V CA -0.787 61.543 62.300 0.050 0.000 0.894 176 V CB 1.677 33.537 31.823 0.063 0.000 1.008 176 V HN 0.972 nan 8.190 nan 0.000 0.425 177 A N 4.265 127.092 122.820 0.012 0.000 2.466 177 A HA 0.791 5.111 4.320 -0.000 0.000 0.291 177 A C -0.804 176.783 177.584 0.005 0.000 1.234 177 A CA -0.483 51.561 52.037 0.011 0.000 0.752 177 A CB 1.214 20.216 19.000 0.003 0.000 1.153 177 A HN 0.724 nan 8.150 nan 0.000 0.458 178 V N 2.289 122.219 119.914 0.027 0.000 2.461 178 V HA 0.370 4.490 4.120 -0.000 0.000 0.275 178 V C 0.471 176.610 176.094 0.076 0.000 1.047 178 V CA -0.011 62.310 62.300 0.034 0.000 0.955 178 V CB 1.269 33.085 31.823 -0.011 0.000 0.988 178 V HN 0.791 nan 8.190 nan 0.000 0.471 179 T N 5.704 120.282 114.554 0.039 0.000 2.801 179 T HA 0.312 4.662 4.350 -0.000 0.000 0.306 179 T C 0.374 175.116 174.700 0.070 0.000 1.020 179 T CA -0.348 61.781 62.100 0.049 0.000 0.948 179 T CB 0.260 69.128 68.868 0.001 0.000 0.962 179 T HN 0.751 nan 8.240 nan 0.000 0.465 180 N N 1.902 120.684 118.700 0.137 0.000 2.267 180 N HA 0.099 4.839 4.740 -0.000 0.000 0.269 180 N C 1.297 176.829 175.510 0.037 0.000 1.287 180 N CA -0.382 52.746 53.050 0.130 0.000 0.916 180 N CB 0.345 38.913 38.487 0.134 0.000 1.052 180 N HN 0.530 nan 8.380 nan 0.000 0.496 181 D N -0.748 119.659 120.400 0.012 0.000 2.107 181 D HA -0.078 4.562 4.640 -0.000 0.000 0.204 181 D C 1.197 177.495 176.300 -0.003 0.000 0.978 181 D CA 1.187 55.182 54.000 -0.009 0.000 0.852 181 D CB -0.355 40.432 40.800 -0.022 0.000 1.008 181 D HN 0.662 nan 8.370 nan 0.000 0.458 182 N N -1.242 117.457 118.700 -0.002 0.000 2.417 182 N HA -0.130 4.609 4.740 -0.000 0.000 0.187 182 N C 1.412 176.927 175.510 0.009 0.000 1.027 182 N CA 1.066 54.117 53.050 0.001 0.000 0.891 182 N CB 0.091 38.577 38.487 -0.002 0.000 0.956 182 N HN 0.384 nan 8.380 nan 0.000 0.442 183 G N 0.528 109.338 108.800 0.017 0.000 2.491 183 G HA2 -0.220 3.739 3.960 -0.000 0.000 0.203 183 G HA3 -0.220 3.739 3.960 -0.000 0.000 0.203 183 G C -0.487 174.432 174.900 0.033 0.000 1.052 183 G CA 0.053 45.165 45.100 0.020 0.000 0.675 183 G HN 0.411 nan 8.290 nan 0.000 0.504 184 D N 1.915 122.339 120.400 0.040 0.000 2.419 184 D HA 0.413 5.053 4.640 -0.000 0.000 0.236 184 D C 1.034 177.382 176.300 0.080 0.000 1.165 184 D CA 1.091 55.124 54.000 0.054 0.000 0.882 184 D CB 0.961 41.795 40.800 0.057 0.000 1.201 184 D HN 0.913 nan 8.370 nan 0.000 0.443 185 I N -2.646 117.974 120.570 0.084 0.000 2.530 185 I HA 0.471 4.641 4.170 -0.000 0.000 0.297 185 I C -0.552 175.643 176.117 0.129 0.000 1.011 185 I CA -0.745 60.616 61.300 0.102 0.000 1.107 185 I CB 2.205 40.243 38.000 0.063 0.000 1.285 185 I HN 0.008 nan 8.210 nan 0.000 0.436 186 T N 2.814 117.470 114.554 0.171 0.000 2.823 186 T HA 0.649 4.999 4.350 -0.000 0.000 0.279 186 T C 0.029 174.791 174.700 0.103 0.000 0.998 186 T CA -0.608 61.603 62.100 0.185 0.000 0.994 186 T CB 1.574 70.648 68.868 0.343 0.000 0.960 186 T HN 0.897 nan 8.240 nan 0.000 0.448 187 T N 0.212 114.816 114.554 0.084 0.000 2.896 187 T HA 0.827 5.177 4.350 -0.000 0.000 0.297 187 T C -0.942 173.788 174.700 0.051 0.000 1.108 187 T CA -0.887 61.244 62.100 0.053 0.000 1.004 187 T CB 1.727 70.620 68.868 0.042 0.000 1.159 187 T HN 0.781 nan 8.240 nan 0.000 0.499 188 I N 0.493 121.086 120.570 0.039 0.000 2.842 188 I HA 0.728 4.898 4.170 -0.000 0.000 0.297 188 I C -1.738 174.402 176.117 0.038 0.000 1.380 188 I CA -0.826 60.498 61.300 0.040 0.000 1.018 188 I CB 1.759 39.782 38.000 0.038 0.000 1.311 188 I HN 1.250 nan 8.210 nan 0.000 0.439 189 A N 4.528 127.371 122.820 0.037 0.000 2.593 189 A HA 0.916 5.236 4.320 -0.000 0.000 0.290 189 A C -1.481 176.127 177.584 0.039 0.000 1.126 189 A CA -0.404 51.656 52.037 0.037 0.000 0.695 189 A CB 2.174 21.186 19.000 0.020 0.000 1.290 189 A HN 0.669 nan 8.150 nan 0.000 0.414 190 Q N -0.784 119.042 119.800 0.044 0.000 2.702 190 Q HA 0.511 4.851 4.340 -0.000 0.000 0.289 190 Q C -2.283 173.745 176.000 0.047 0.000 0.923 190 Q CA -0.403 55.426 55.803 0.043 0.000 0.787 190 Q CB 1.784 30.555 28.738 0.054 0.000 1.476 190 Q HN 0.928 nan 8.270 nan 0.000 0.402 191 V N 2.183 122.117 119.914 0.034 0.000 2.407 191 V HA 0.752 4.872 4.120 -0.000 0.000 0.278 191 V C -0.779 175.351 176.094 0.060 0.000 1.037 191 V CA -0.312 62.005 62.300 0.028 0.000 0.900 191 V CB 1.389 33.213 31.823 0.002 0.000 0.983 191 V HN 0.570 nan 8.190 nan 0.000 0.459 192 V N 3.948 123.931 119.914 0.114 0.000 2.610 192 V HA 0.311 4.430 4.120 -0.000 0.000 0.298 192 V C -0.556 175.632 176.094 0.157 0.000 1.067 192 V CA -0.772 61.605 62.300 0.128 0.000 0.894 192 V CB 2.018 33.934 31.823 0.154 0.000 1.015 192 V HN 0.814 nan 8.190 nan 0.000 0.432 193 D N 4.371 124.804 120.400 0.055 0.000 2.470 193 D HA 0.263 4.903 4.640 -0.000 0.000 0.226 193 D C 1.175 177.456 176.300 -0.031 0.000 1.196 193 D CA 0.095 54.101 54.000 0.011 0.000 0.979 193 D CB 0.844 41.612 40.800 -0.053 0.000 1.059 193 D HN 0.492 nan 8.370 nan 0.000 0.515 194 L N 2.991 124.230 121.223 0.027 0.000 1.971 194 L HA -0.238 4.102 4.340 -0.000 0.000 0.215 194 L C 2.557 179.289 176.870 -0.230 0.000 1.072 194 L CA 1.390 56.187 54.840 -0.072 0.000 0.758 194 L CB -0.436 41.597 42.059 -0.044 0.000 0.889 194 L HN 0.385 nan 8.230 nan 0.000 0.433 195 K N 0.329 120.444 120.400 -0.474 0.000 2.207 195 K HA -0.264 4.056 4.320 -0.000 0.000 0.208 195 K C 1.652 177.783 176.600 -0.781 0.000 1.046 195 K CA 1.858 57.429 56.287 -1.193 0.000 0.929 195 K CB -0.104 31.708 32.500 -1.146 0.000 0.720 195 K HN 0.373 nan 8.250 nan 0.000 0.463 196 A N -0.437 122.158 122.820 -0.375 0.000 2.308 196 A HA 0.100 4.420 4.320 -0.000 0.000 0.217 196 A C 1.387 178.919 177.584 -0.085 0.000 1.216 196 A CA 0.090 52.008 52.037 -0.199 0.000 0.864 196 A CB 0.221 19.137 19.000 -0.139 0.000 0.902 196 A HN 0.122 nan 8.150 nan 0.000 0.499 197 K N -0.886 119.465 120.400 -0.082 0.000 2.344 197 K HA 0.392 4.712 4.320 -0.000 0.000 0.200 197 K C 0.131 176.736 176.600 0.009 0.000 1.132 197 K CA 0.447 56.727 56.287 -0.012 0.000 0.935 197 K CB -0.019 32.456 32.500 -0.041 0.000 1.089 197 K HN 0.399 nan 8.250 nan 0.000 0.496 198 L N 3.209 124.416 121.223 -0.027 0.000 2.334 198 L HA 0.394 4.734 4.340 -0.000 0.000 0.270 198 L C -2.303 174.690 176.870 0.204 0.000 1.018 198 L CA -2.176 52.647 54.840 -0.028 0.000 0.811 198 L CB 1.667 43.691 42.059 -0.059 0.000 1.271 198 L HN -0.059 nan 8.230 nan 0.000 0.443 199 P HA 0.138 nan 4.420 nan 0.000 0.277 199 P C -0.122 177.325 177.300 0.244 0.000 1.240 199 P CA -0.407 62.841 63.100 0.248 0.000 0.798 199 P CB 0.992 32.733 31.700 0.067 0.000 0.979 200 E N 1.636 121.763 120.200 -0.122 0.000 2.181 200 E HA -0.241 4.109 4.350 -0.000 0.000 0.225 200 E C 0.303 176.784 176.600 -0.199 0.000 1.073 200 E CA 1.595 57.568 56.400 -0.712 0.000 0.916 200 E CB -0.304 28.918 29.700 -0.797 0.000 0.793 200 E HN 0.518 nan 8.360 nan 0.000 0.472 201 R N 0.519 120.958 120.500 -0.101 0.000 2.474 201 R HA 0.444 4.784 4.340 -0.000 0.000 0.295 201 R C -0.428 175.878 176.300 0.009 0.000 0.980 201 R CA -0.452 55.641 56.100 -0.012 0.000 0.934 201 R CB 1.927 32.213 30.300 -0.023 0.000 1.101 201 R HN 0.024 nan 8.270 nan 0.000 0.469 202 V N -1.601 118.335 119.914 0.037 0.000 3.120 202 V HA 0.524 4.644 4.120 -0.000 0.000 0.303 202 V C -0.936 175.138 176.094 -0.033 0.000 1.238 202 V CA -1.322 60.944 62.300 -0.057 0.000 1.008 202 V CB 2.238 33.958 31.823 -0.171 0.000 1.064 202 V HN 0.638 nan 8.190 nan 0.000 0.434 203 K N 1.546 121.868 120.400 -0.130 0.000 2.118 203 K HA 0.746 5.066 4.320 -0.000 0.000 0.254 203 K C -1.667 174.735 176.600 -0.330 0.000 0.961 203 K CA -0.389 55.870 56.287 -0.047 0.000 0.876 203 K CB 1.709 34.187 32.500 -0.038 0.000 1.077 203 K HN 0.587 nan 8.250 nan 0.000 0.440 204 F N 0.213 120.034 119.950 -0.215 0.000 2.469 204 F HA 0.598 5.125 4.527 -0.000 0.000 0.332 204 F C 0.772 176.400 175.800 -0.287 0.000 1.103 204 F CA -0.335 57.467 58.000 -0.330 0.000 0.979 204 F CB 2.122 41.089 39.000 -0.055 0.000 1.137 204 F HN 0.637 nan 8.300 nan 0.000 0.463 205 G N 1.318 109.714 108.800 -0.673 0.000 2.619 205 G HA2 0.648 4.608 3.960 -0.000 0.000 0.305 205 G HA3 0.648 4.608 3.960 -0.000 0.000 0.305 205 G C -2.261 172.221 174.900 -0.696 0.000 1.330 205 G CA -0.663 44.097 45.100 -0.566 0.000 0.789 205 G HN 0.233 nan 8.290 nan 0.000 0.487 206 F N 0.001 119.913 119.950 -0.063 0.000 2.563 206 F HA 0.831 5.357 4.527 -0.000 0.000 0.316 206 F C 0.452 176.233 175.800 -0.032 0.000 1.076 206 F CA -0.797 57.163 58.000 -0.067 0.000 0.921 206 F CB 2.730 41.530 39.000 -0.334 0.000 1.209 206 F HN 0.502 nan 8.300 nan 0.000 0.462 207 S N 1.439 117.191 115.700 0.088 0.000 2.543 207 S HA 0.889 5.358 4.470 -0.000 0.000 0.271 207 S C -1.608 172.874 174.600 -0.197 0.000 1.148 207 S CA -0.363 57.755 58.200 -0.137 0.000 0.914 207 S CB 1.252 64.240 63.200 -0.354 0.000 1.096 207 S HN 1.025 nan 8.310 nan 0.000 0.471 208 A N 2.456 125.106 122.820 -0.284 0.000 2.414 208 A HA 0.907 5.227 4.320 -0.000 0.000 0.306 208 A C -0.418 176.916 177.584 -0.417 0.000 1.054 208 A CA -0.517 51.250 52.037 -0.451 0.000 0.724 208 A CB 1.707 20.206 19.000 -0.834 0.000 1.267 208 A HN 1.540 nan 8.150 nan 0.000 0.418 209 S N 0.722 116.205 115.700 -0.362 0.000 2.536 209 S HA 0.886 5.356 4.470 -0.000 0.000 0.287 209 S C -0.009 174.499 174.600 -0.154 0.000 1.101 209 S CA -0.066 57.999 58.200 -0.224 0.000 0.950 209 S CB 1.627 64.737 63.200 -0.151 0.000 1.056 209 S HN 1.800 nan 8.310 nan 0.000 0.481 210 G N 0.610 109.347 108.800 -0.106 0.000 2.788 210 G HA2 0.776 4.735 3.960 -0.000 0.000 0.293 210 G HA3 0.776 4.735 3.960 -0.000 0.000 0.293 210 G C -0.470 174.418 174.900 -0.021 0.000 1.305 210 G CA -0.397 44.671 45.100 -0.053 0.000 1.005 210 G HN 1.429 nan 8.290 nan 0.000 0.496 211 S N -1.450 114.246 115.700 -0.007 0.000 2.851 211 S HA 0.459 4.929 4.470 -0.000 0.000 0.317 211 S C 1.227 175.845 174.600 0.030 0.000 1.144 211 S CA -0.084 58.127 58.200 0.019 0.000 0.862 211 S CB 1.078 64.300 63.200 0.037 0.000 1.259 211 S HN 1.001 nan 8.310 nan 0.000 0.564 212 L N 0.553 121.802 121.223 0.044 0.000 2.023 212 L HA 0.288 4.628 4.340 -0.000 0.000 0.205 212 L C 2.174 179.097 176.870 0.088 0.000 1.073 212 L CA 2.085 56.960 54.840 0.059 0.000 0.745 212 L CB -1.222 40.864 42.059 0.045 0.000 0.900 212 L HN 0.877 nan 8.230 nan 0.000 0.435 213 G N -0.627 108.210 108.800 0.062 0.000 2.394 213 G HA2 0.074 4.034 3.960 -0.000 0.000 0.214 213 G HA3 0.074 4.034 3.960 -0.000 0.000 0.214 213 G C 0.735 175.697 174.900 0.103 0.000 1.176 213 G CA 0.421 45.556 45.100 0.059 0.000 0.786 213 G HN 0.546 nan 8.290 nan 0.000 0.533 214 G N -0.595 108.215 108.800 0.018 0.000 2.416 214 G HA2 0.686 4.645 3.960 -0.000 0.000 0.329 214 G HA3 0.686 4.645 3.960 -0.000 0.000 0.329 214 G C -0.768 174.115 174.900 -0.029 0.000 1.173 214 G CA -0.730 44.359 45.100 -0.019 0.000 0.929 214 G HN 0.370 nan 8.290 nan 0.000 0.475 215 R N -0.171 120.291 120.500 -0.064 0.000 2.752 215 R HA 0.628 4.967 4.340 -0.000 0.000 0.271 215 R C -0.910 175.318 176.300 -0.120 0.000 1.026 215 R CA -0.913 55.105 56.100 -0.137 0.000 0.901 215 R CB 2.246 32.346 30.300 -0.334 0.000 1.243 215 R HN 0.804 nan 8.270 nan 0.000 0.463 216 Q N -0.094 119.668 119.800 -0.062 0.000 2.874 216 Q HA 0.416 4.756 4.340 -0.000 0.000 0.303 216 Q C -1.381 174.589 176.000 -0.050 0.000 0.876 216 Q CA -0.958 54.794 55.803 -0.084 0.000 0.765 216 Q CB 0.994 29.661 28.738 -0.120 0.000 1.478 216 Q HN 0.434 nan 8.270 nan 0.000 0.434 217 I N 1.789 122.280 120.570 -0.130 0.000 2.325 217 I HA 0.296 4.466 4.170 -0.000 0.000 0.291 217 I C -0.902 175.087 176.117 -0.213 0.000 1.019 217 I CA -0.550 60.697 61.300 -0.089 0.000 1.302 217 I CB 0.443 38.401 38.000 -0.070 0.000 1.401 217 I HN 0.495 nan 8.210 nan 0.000 0.485 218 H N 6.804 125.830 119.070 -0.074 0.000 2.638 218 H HA 0.510 5.065 4.556 -0.000 0.000 0.303 218 H C -0.741 174.525 175.328 -0.104 0.000 1.034 218 H CA -0.336 55.654 56.048 -0.095 0.000 1.225 218 H CB 1.037 30.721 29.762 -0.130 0.000 1.394 218 H HN 0.403 nan 8.280 nan 0.000 0.477 219 L N 4.552 125.770 121.223 -0.009 0.000 2.319 219 L HA 0.357 4.697 4.340 -0.000 0.000 0.281 219 L C -0.637 176.199 176.870 -0.056 0.000 1.005 219 L CA -0.714 54.107 54.840 -0.031 0.000 0.828 219 L CB 1.158 43.216 42.059 -0.002 0.000 1.227 219 L HN 0.552 nan 8.230 nan 0.000 0.415 220 I N 4.245 124.701 120.570 -0.189 0.000 2.297 220 I HA 0.234 4.403 4.170 -0.000 0.000 0.291 220 I C 1.114 177.155 176.117 -0.126 0.000 1.033 220 I CA 0.091 61.198 61.300 -0.322 0.000 1.253 220 I CB 1.345 38.930 38.000 -0.692 0.000 1.396 220 I HN 0.708 nan 8.210 nan 0.000 0.476 221 R N 3.363 123.880 120.500 0.028 0.000 2.057 221 R HA 0.057 4.397 4.340 -0.000 0.000 0.224 221 R C 0.427 176.933 176.300 0.345 0.000 1.136 221 R CA 0.798 56.997 56.100 0.165 0.000 0.968 221 R CB 0.174 30.535 30.300 0.102 0.000 0.863 221 R HN 0.764 nan 8.270 nan 0.000 0.433 222 S N -1.814 114.096 115.700 0.350 0.000 2.618 222 S HA 0.520 4.989 4.470 -0.000 0.000 0.277 222 S C -1.863 173.132 174.600 0.659 0.000 1.138 222 S CA -0.918 57.549 58.200 0.446 0.000 0.844 222 S CB 2.314 65.679 63.200 0.275 0.000 1.127 222 S HN 0.297 nan 8.310 nan 0.000 0.474 223 W N 2.152 123.728 121.300 0.461 0.000 3.268 223 W HA 0.579 5.239 4.660 -0.000 0.000 0.330 223 W C -1.212 175.549 176.519 0.402 0.000 1.074 223 W CA -0.488 57.190 57.345 0.555 0.000 1.263 223 W CB 1.438 31.402 29.460 0.841 0.000 1.250 223 W HN 1.088 nan 8.180 nan 0.000 0.425 224 S N 4.778 120.611 115.700 0.222 0.000 2.513 224 S HA 0.888 5.358 4.470 -0.000 0.000 0.299 224 S C -1.359 173.044 174.600 -0.328 0.000 1.087 224 S CA -0.516 57.599 58.200 -0.142 0.000 1.012 224 S CB 2.488 65.654 63.200 -0.057 0.000 1.044 224 S HN 0.619 nan 8.310 nan 0.000 0.485 225 F N 0.900 120.249 119.950 -1.001 0.000 2.631 225 F HA 0.776 5.303 4.527 -0.000 0.000 0.308 225 F C -1.533 173.718 175.800 -0.915 0.000 1.097 225 F CA -0.239 57.139 58.000 -1.037 0.000 0.952 225 F CB 1.843 39.848 39.000 -1.657 0.000 1.307 225 F HN 0.736 nan 8.300 nan 0.000 0.450 226 T N 2.713 116.541 114.554 -1.211 0.000 3.105 226 T HA 0.594 4.943 4.350 -0.000 0.000 0.321 226 T C -1.538 172.626 174.700 -0.894 0.000 1.135 226 T CA -0.801 60.794 62.100 -0.842 0.000 1.053 226 T CB 1.367 69.982 68.868 -0.422 0.000 1.133 226 T HN 0.799 nan 8.240 nan 0.000 0.463 227 S N 1.233 116.582 115.700 -0.586 0.000 2.547 227 S HA 0.816 5.286 4.470 -0.000 0.000 0.281 227 S C -0.877 173.681 174.600 -0.071 0.000 1.118 227 S CA -0.841 57.200 58.200 -0.264 0.000 0.947 227 S CB 1.795 64.888 63.200 -0.178 0.000 1.053 227 S HN 0.609 nan 8.310 nan 0.000 0.482 228 T N 3.216 117.765 114.554 -0.008 0.000 2.841 228 T HA 0.587 4.937 4.350 -0.000 0.000 0.285 228 T C -1.023 173.714 174.700 0.062 0.000 0.991 228 T CA -0.559 61.551 62.100 0.016 0.000 0.966 228 T CB 1.230 70.091 68.868 -0.010 0.000 0.962 228 T HN 0.695 nan 8.240 nan 0.000 0.438 229 L N 4.216 125.482 121.223 0.073 0.000 2.305 229 L HA 0.633 4.973 4.340 -0.000 0.000 0.284 229 L C -1.014 175.896 176.870 0.067 0.000 1.013 229 L CA -0.949 53.947 54.840 0.093 0.000 0.819 229 L CB 0.428 42.556 42.059 0.115 0.000 1.227 229 L HN 0.538 nan 8.230 nan 0.000 0.417 230 I N 3.838 124.447 120.570 0.065 0.000 2.556 230 I HA 0.198 4.368 4.170 -0.000 0.000 0.284 230 I C 0.932 177.079 176.117 0.051 0.000 1.114 230 I CA 0.510 61.839 61.300 0.048 0.000 1.418 230 I CB 0.790 38.815 38.000 0.043 0.000 1.394 230 I HN 0.742 nan 8.210 nan 0.000 0.552 231 T N 1.192 115.769 114.554 0.038 0.000 3.377 231 T HA 0.579 4.929 4.350 -0.000 0.000 0.270 231 T C 0.028 174.745 174.700 0.028 0.000 1.586 231 T CA -0.591 61.530 62.100 0.035 0.000 1.487 231 T CB -0.044 68.841 68.868 0.028 0.000 0.994 231 T HN 0.757 nan 8.240 nan 0.000 0.689 232 T N 0.000 114.573 114.554 0.031 0.000 3.816 232 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 232 T CA 0.000 62.115 62.100 0.025 0.000 1.349 232 T CB 0.000 68.879 68.868 0.019 0.000 0.612 232 T HN 0.000 nan 8.240 nan 0.000 0.658