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 2ov2_1_C DATA FIRST_RESID 1 DATA SEQUENCE MQAIKCVVVG DGAVGKTCLL ISYTTNAFPG EYIPTVFDNY SANVMVDGKP DATA SEQUENCE VNLGLWDTAG QEDYDRLRPL SYPQTDVFLI CFSLVSPASF ENVRAKWYPE DATA SEQUENCE VRHHCPHTPI LLVGTKLDLR DDKDTIERLR DKKLAPITYP QGLAMAREIG DATA SEQUENCE SVKYLECSAL TQRGLKTVFD EAIRAVLG 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.318 176.300 0.031 0.000 1.140 1 M CA 0.000 55.315 55.300 0.025 0.000 0.988 1 M CB 0.000 32.615 32.600 0.025 0.000 1.302 2 Q N 2.381 122.200 119.800 0.032 0.000 2.361 2 Q HA 0.626 4.966 4.340 0.001 0.000 0.276 2 Q C -0.930 175.096 176.000 0.044 0.000 1.022 2 Q CA 0.554 56.378 55.803 0.036 0.000 0.898 2 Q CB 1.094 29.853 28.738 0.034 0.000 1.246 2 Q HN 0.637 nan 8.270 nan 0.000 0.410 3 A N 4.377 127.227 122.820 0.049 0.000 2.380 3 A HA 0.733 5.054 4.320 0.001 0.000 0.315 3 A C -1.111 176.509 177.584 0.061 0.000 1.101 3 A CA -0.724 51.351 52.037 0.063 0.000 0.771 3 A CB 1.085 20.129 19.000 0.073 0.000 1.287 3 A HN 0.768 nan 8.150 nan 0.000 0.436 4 I N 1.263 121.879 120.570 0.076 0.000 2.466 4 I HA 0.339 4.509 4.170 0.001 0.000 0.289 4 I C -0.120 176.046 176.117 0.082 0.000 1.026 4 I CA -0.472 60.865 61.300 0.063 0.000 1.078 4 I CB 2.116 40.159 38.000 0.072 0.000 1.249 4 I HN 0.714 nan 8.210 nan 0.000 0.429 5 K N 6.342 126.751 120.400 0.015 0.000 2.264 5 K HA 0.427 4.748 4.320 0.001 0.000 0.277 5 K C -1.191 175.325 176.600 -0.140 0.000 1.067 5 K CA -0.343 55.920 56.287 -0.040 0.000 0.900 5 K CB 1.183 33.556 32.500 -0.211 0.000 1.124 5 K HN 0.716 nan 8.250 nan 0.000 0.469 6 C N 5.373 124.666 119.300 -0.011 0.000 2.319 6 C HA 0.604 5.064 4.460 0.001 0.000 0.323 6 C C -0.827 174.174 174.990 0.018 0.000 1.277 6 C CA -0.455 58.542 59.018 -0.034 0.000 1.517 6 C CB 0.218 28.017 27.740 0.099 0.000 2.206 6 C HN 0.617 nan 8.230 nan 0.000 0.486 7 V N 6.927 126.742 119.914 -0.164 0.000 2.459 7 V HA 0.545 4.666 4.120 0.001 0.000 0.295 7 V C -0.187 176.003 176.094 0.160 0.000 1.029 7 V CA -0.406 61.901 62.300 0.012 0.000 0.874 7 V CB 1.718 33.451 31.823 -0.149 0.000 0.985 7 V HN 0.737 nan 8.190 nan 0.000 0.438 8 V N 5.705 125.758 119.914 0.232 0.000 2.417 8 V HA 0.725 4.846 4.120 0.001 0.000 0.291 8 V C -0.142 176.039 176.094 0.145 0.000 1.024 8 V CA -0.499 61.904 62.300 0.171 0.000 0.861 8 V CB 1.666 33.578 31.823 0.148 0.000 0.985 8 V HN 0.781 nan 8.190 nan 0.000 0.436 9 V N 1.629 121.566 119.914 0.037 0.000 3.078 9 V HA 1.161 5.281 4.120 0.001 0.000 0.311 9 V C -0.089 175.656 176.094 -0.582 0.000 1.138 9 V CA 0.019 62.198 62.300 -0.201 0.000 1.007 9 V CB 1.694 33.488 31.823 -0.049 0.000 1.045 9 V HN 1.508 nan 8.190 nan 0.000 0.432 10 G N 0.912 108.944 108.800 -1.280 0.000 2.336 10 G HA2 0.356 4.316 3.960 0.001 0.000 0.300 10 G HA3 0.356 4.316 3.960 0.001 0.000 0.300 10 G C -1.820 172.652 174.900 -0.713 0.000 1.375 10 G CA -0.632 43.662 45.100 -1.342 0.000 0.885 10 G HN 0.915 nan 8.290 nan 0.000 0.599 11 D N 0.058 120.451 120.400 -0.011 0.000 2.400 11 D HA 0.454 5.094 4.640 0.001 0.000 0.238 11 D C 1.408 177.825 176.300 0.194 0.000 1.157 11 D CA 1.257 55.471 54.000 0.355 0.000 0.889 11 D CB 0.676 41.708 40.800 0.387 0.000 1.199 11 D HN 0.781 nan 8.370 nan 0.000 0.436 12 G N 0.204 109.152 108.800 0.246 0.000 2.568 12 G HA2 0.272 4.233 3.960 0.001 0.000 0.231 12 G HA3 0.272 4.233 3.960 0.001 0.000 0.231 12 G C 0.834 175.833 174.900 0.165 0.000 1.261 12 G CA 0.252 45.480 45.100 0.213 0.000 0.855 12 G HN 0.974 nan 8.290 nan 0.000 0.576 13 A N -0.252 122.653 122.820 0.143 0.000 2.945 13 A HA -0.225 4.095 4.320 0.001 0.000 0.263 13 A C 1.998 179.553 177.584 -0.048 0.000 1.293 13 A CA 2.545 54.559 52.037 -0.039 0.000 0.944 13 A CB -2.183 16.802 19.000 -0.025 0.000 1.093 13 A HN 2.296 nan 8.150 nan 0.000 0.786 14 V N -3.984 115.938 119.914 0.014 0.000 2.788 14 V HA 0.508 4.629 4.120 0.001 0.000 0.251 14 V C 1.851 177.932 176.094 -0.021 0.000 1.068 14 V CA 1.667 63.973 62.300 0.009 0.000 1.090 14 V CB -0.069 31.775 31.823 0.035 0.000 0.710 14 V HN 2.500 nan 8.190 nan 0.000 0.467 15 G N 0.188 108.976 108.800 -0.020 0.000 2.145 15 G HA2 -0.185 3.776 3.960 0.001 0.000 0.145 15 G HA3 -0.185 3.776 3.960 0.001 0.000 0.145 15 G C 0.479 175.388 174.900 0.014 0.000 1.017 15 G CA 0.258 45.353 45.100 -0.008 0.000 0.682 15 G HN 0.488 nan 8.290 nan 0.000 0.504 16 K N -0.264 120.148 120.400 0.019 0.000 2.057 16 K HA -0.043 4.277 4.320 0.001 0.000 0.207 16 K C 2.507 179.156 176.600 0.082 0.000 1.049 16 K CA 1.845 58.159 56.287 0.046 0.000 0.931 16 K CB -0.209 32.311 32.500 0.034 0.000 0.714 16 K HN 0.313 nan 8.250 nan 0.000 0.440 17 T N 0.759 115.352 114.554 0.065 0.000 2.812 17 T HA -0.119 4.232 4.350 0.001 0.000 0.264 17 T C 2.153 176.852 174.700 -0.002 0.000 1.042 17 T CA 0.983 63.123 62.100 0.067 0.000 1.140 17 T CB -0.355 68.549 68.868 0.060 0.000 0.870 17 T HN 0.283 nan 8.240 nan 0.000 0.445 18 C N 1.033 120.301 119.300 -0.053 0.000 2.429 18 C HA 0.026 4.487 4.460 0.001 0.000 0.277 18 C C 2.616 177.619 174.990 0.022 0.000 1.262 18 C CA 0.171 59.112 59.018 -0.128 0.000 1.733 18 C CB -1.356 26.248 27.740 -0.227 0.000 2.010 18 C HN 0.491 nan 8.230 nan 0.000 0.483 19 L N 0.704 121.980 121.223 0.088 0.000 1.971 19 L HA -0.180 4.160 4.340 0.001 0.000 0.215 19 L C 2.373 179.366 176.870 0.204 0.000 1.072 19 L CA 2.023 56.965 54.840 0.170 0.000 0.758 19 L CB -0.672 41.485 42.059 0.164 0.000 0.889 19 L HN 0.307 nan 8.230 nan 0.000 0.433 20 L N -1.145 120.185 121.223 0.177 0.000 2.017 20 L HA -0.230 4.110 4.340 0.001 0.000 0.208 20 L C 2.450 179.276 176.870 -0.073 0.000 1.073 20 L CA 0.884 55.795 54.840 0.120 0.000 0.745 20 L CB -0.617 41.574 42.059 0.220 0.000 0.894 20 L HN 0.308 nan 8.230 nan 0.000 0.432 21 I N -0.868 119.621 120.570 -0.135 0.000 2.353 21 I HA -0.209 3.962 4.170 0.001 0.000 0.248 21 I C 2.770 178.816 176.117 -0.118 0.000 1.119 21 I CA 1.218 62.384 61.300 -0.223 0.000 1.417 21 I CB -1.244 36.611 38.000 -0.243 0.000 1.078 21 I HN 0.180 nan 8.210 nan 0.000 0.421 22 S N 0.032 115.722 115.700 -0.016 0.000 2.382 22 S HA -0.236 4.234 4.470 0.001 0.000 0.228 22 S C 2.169 176.788 174.600 0.031 0.000 1.027 22 S CA 1.222 59.452 58.200 0.051 0.000 0.991 22 S CB -0.359 62.935 63.200 0.157 0.000 0.823 22 S HN 0.480 nan 8.310 nan 0.000 0.469 23 Y N 2.301 122.527 120.300 -0.124 0.000 2.206 23 Y HA -0.049 4.501 4.550 0.001 0.000 0.292 23 Y C 2.725 178.477 175.900 -0.247 0.000 1.123 23 Y CA 2.209 60.177 58.100 -0.219 0.000 1.142 23 Y CB -1.066 37.087 38.460 -0.511 0.000 1.006 23 Y HN 0.428 nan 8.280 nan 0.000 0.518 24 T N -3.487 110.827 114.554 -0.401 0.000 2.942 24 T HA -0.091 4.259 4.350 0.001 0.000 0.265 24 T C 1.529 176.034 174.700 -0.325 0.000 1.062 24 T CA 1.579 63.410 62.100 -0.449 0.000 1.139 24 T CB -0.852 67.831 68.868 -0.309 0.000 0.883 24 T HN 0.487 nan 8.240 nan 0.000 0.468 25 T N -2.568 111.839 114.554 -0.243 0.000 3.004 25 T HA 0.267 4.617 4.350 0.001 0.000 0.266 25 T C 0.657 175.279 174.700 -0.129 0.000 0.986 25 T CA 0.090 62.082 62.100 -0.180 0.000 0.902 25 T CB -0.515 68.251 68.868 -0.170 0.000 1.118 25 T HN 0.317 nan 8.240 nan 0.000 0.522 26 N N 0.885 119.516 118.700 -0.114 0.000 2.747 26 N HA -0.125 4.616 4.740 0.001 0.000 0.249 26 N C -0.363 175.135 175.510 -0.020 0.000 1.107 26 N CA 0.850 53.865 53.050 -0.057 0.000 0.707 26 N CB -1.300 37.149 38.487 -0.063 0.000 1.054 26 N HN 0.969 nan 8.380 nan 0.000 0.555 27 A N -0.215 122.595 122.820 -0.016 0.000 2.386 27 A HA 0.678 4.998 4.320 0.001 0.000 0.311 27 A C -0.952 176.673 177.584 0.069 0.000 1.068 27 A CA -0.573 51.477 52.037 0.023 0.000 0.743 27 A CB 0.814 19.805 19.000 -0.016 0.000 1.258 27 A HN 0.225 nan 8.150 nan 0.000 0.429 28 F N 3.503 123.434 119.950 -0.030 0.000 2.404 28 F HA 0.553 5.080 4.527 0.001 0.000 0.358 28 F C -1.968 173.822 175.800 -0.016 0.000 1.120 28 F CA -2.046 55.942 58.000 -0.020 0.000 1.144 28 F CB 0.774 39.767 39.000 -0.012 0.000 1.133 28 F HN 0.363 nan 8.300 nan 0.000 0.495 29 P HA 0.109 nan 4.420 nan 0.000 0.264 29 P C 0.591 177.768 177.300 -0.206 0.000 1.183 29 P CA 0.282 63.214 63.100 -0.280 0.000 0.763 29 P CB 0.822 32.337 31.700 -0.308 0.000 0.807 30 G N 1.796 110.568 108.800 -0.047 0.000 2.880 30 G HA2 -0.021 3.939 3.960 0.001 0.000 0.209 30 G HA3 -0.021 3.939 3.960 0.001 0.000 0.209 30 G C 0.291 175.212 174.900 0.036 0.000 1.157 30 G CA 0.158 45.279 45.100 0.035 0.000 0.779 30 G HN 0.515 nan 8.290 nan 0.000 0.539 31 E N -1.003 119.200 120.200 0.005 0.000 2.317 31 E HA 0.292 4.642 4.350 0.001 0.000 0.270 31 E C -1.742 174.907 176.600 0.081 0.000 0.885 31 E CA -1.040 55.388 56.400 0.045 0.000 0.760 31 E CB 2.144 31.856 29.700 0.021 0.000 1.227 31 E HN 0.013 nan 8.360 nan 0.000 0.434 32 Y N 4.266 124.552 120.300 -0.023 0.000 2.477 32 Y HA 0.390 4.941 4.550 0.001 0.000 0.349 32 Y C -1.071 174.825 175.900 -0.006 0.000 0.977 32 Y CA -0.908 57.181 58.100 -0.019 0.000 1.214 32 Y CB -0.048 38.419 38.460 0.011 0.000 1.124 32 Y HN 0.356 nan 8.280 nan 0.000 0.521 33 I N 9.419 130.009 120.570 0.033 0.000 2.448 33 I HA 0.302 4.473 4.170 0.001 0.000 0.281 33 I C -2.187 173.904 176.117 -0.044 0.000 1.027 33 I CA -1.990 59.246 61.300 -0.107 0.000 1.111 33 I CB 1.446 39.420 38.000 -0.043 0.000 1.236 33 I HN 0.487 nan 8.210 nan 0.000 0.452 34 P HA 0.063 nan 4.420 nan 0.000 0.265 34 P C -0.268 177.064 177.300 0.053 0.000 1.187 34 P CA 0.161 63.282 63.100 0.036 0.000 0.766 34 P CB 0.409 32.118 31.700 0.016 0.000 0.820 35 T N 1.377 115.981 114.554 0.083 0.000 2.889 35 T HA 0.196 4.547 4.350 0.001 0.000 0.291 35 T C 1.339 176.050 174.700 0.018 0.000 0.995 35 T CA -0.562 61.559 62.100 0.036 0.000 1.092 35 T CB 1.064 69.957 68.868 0.042 0.000 0.954 35 T HN 0.006 nan 8.240 nan 0.000 0.506 36 V N 1.261 121.122 119.914 -0.089 0.000 2.502 36 V HA 0.422 4.542 4.120 0.001 0.000 0.234 36 V C -0.094 175.954 176.094 -0.077 0.000 1.072 36 V CA 0.475 62.603 62.300 -0.286 0.000 1.094 36 V CB -0.091 31.478 31.823 -0.423 0.000 0.761 36 V HN 0.813 nan 8.190 nan 0.000 0.489 37 F N 0.027 119.859 119.950 -0.196 0.000 2.650 37 F HA 0.604 5.131 4.527 0.001 0.000 0.310 37 F C -1.999 173.693 175.800 -0.181 0.000 1.112 37 F CA -0.841 57.068 58.000 -0.152 0.000 0.986 37 F CB 1.807 40.725 39.000 -0.137 0.000 1.285 37 F HN 0.084 nan 8.300 nan 0.000 0.440 38 D N 3.780 123.314 120.400 -1.442 0.000 2.857 38 D HA 0.205 4.846 4.640 0.001 0.000 0.227 38 D C -1.702 173.519 176.300 -1.799 0.000 1.192 38 D CA -0.571 52.650 54.000 -1.298 0.000 0.857 38 D CB 2.607 42.953 40.800 -0.756 0.000 1.645 38 D HN 0.625 nan 8.370 nan 0.000 0.482 39 N N 2.241 120.141 118.700 -1.333 0.000 2.399 39 N HA 0.257 4.998 4.740 0.001 0.000 0.280 39 N C -1.373 173.675 175.510 -0.770 0.000 1.008 39 N CA -0.261 52.127 53.050 -1.104 0.000 0.894 39 N CB 1.389 39.339 38.487 -0.896 0.000 1.273 39 N HN 0.308 nan 8.380 nan 0.000 0.486 40 Y N 0.663 120.781 120.300 -0.303 0.000 2.528 40 Y HA 0.440 4.990 4.550 0.001 0.000 0.335 40 Y C 0.653 176.477 175.900 -0.127 0.000 1.093 40 Y CA -1.022 56.968 58.100 -0.183 0.000 1.134 40 Y CB 1.776 40.157 38.460 -0.132 0.000 1.253 40 Y HN 0.429 nan 8.280 nan 0.000 0.478 41 S N 0.851 116.599 115.700 0.080 0.000 2.548 41 S HA 0.954 5.424 4.470 0.001 0.000 0.286 41 S C -1.150 173.467 174.600 0.027 0.000 1.098 41 S CA -0.612 57.618 58.200 0.051 0.000 0.930 41 S CB 1.927 65.140 63.200 0.022 0.000 1.070 41 S HN 1.081 nan 8.310 nan 0.000 0.480 42 A N 2.101 124.937 122.820 0.026 0.000 2.572 42 A HA 0.773 5.093 4.320 0.001 0.000 0.295 42 A C -1.148 176.439 177.584 0.005 0.000 1.072 42 A CA -0.940 51.087 52.037 -0.016 0.000 0.691 42 A CB 1.223 20.181 19.000 -0.070 0.000 1.291 42 A HN 0.750 nan 8.150 nan 0.000 0.404 43 N N -0.064 118.626 118.700 -0.016 0.000 2.498 43 N HA 0.617 5.357 4.740 0.001 0.000 0.287 43 N C -0.898 174.610 175.510 -0.005 0.000 1.097 43 N CA -0.002 53.047 53.050 -0.001 0.000 0.973 43 N CB 1.634 40.115 38.487 -0.009 0.000 1.153 43 N HN 0.421 nan 8.380 nan 0.000 0.472 44 V N 1.910 121.838 119.914 0.023 0.000 2.841 44 V HA 0.389 4.509 4.120 0.001 0.000 0.310 44 V C -0.325 175.789 176.094 0.034 0.000 1.090 44 V CA -0.825 61.495 62.300 0.033 0.000 0.930 44 V CB 2.084 33.956 31.823 0.082 0.000 1.014 44 V HN 0.527 nan 8.190 nan 0.000 0.425 45 M N 4.214 123.831 119.600 0.028 0.000 2.080 45 M HA 0.544 5.024 4.480 0.001 0.000 0.350 45 M C -0.946 175.376 176.300 0.036 0.000 1.173 45 M CA -0.050 55.266 55.300 0.026 0.000 1.052 45 M CB 1.060 33.670 32.600 0.016 0.000 1.577 45 M HN 0.449 nan 8.290 nan 0.000 0.455 46 V N 5.543 125.479 119.914 0.037 0.000 2.350 46 V HA 0.297 4.417 4.120 0.001 0.000 0.285 46 V C -0.447 175.665 176.094 0.031 0.000 1.014 46 V CA -0.812 61.512 62.300 0.040 0.000 0.831 46 V CB 1.201 33.051 31.823 0.045 0.000 1.000 46 V HN 0.924 nan 8.190 nan 0.000 0.433 47 D N 4.542 124.959 120.400 0.028 0.000 2.686 47 D HA -0.214 4.426 4.640 0.001 0.000 0.235 47 D C 1.360 177.672 176.300 0.020 0.000 1.160 47 D CA 1.565 55.578 54.000 0.023 0.000 0.645 47 D CB -1.011 39.802 40.800 0.023 0.000 1.039 47 D HN 1.363 nan 8.370 nan 0.000 0.423 48 G N -1.783 107.028 108.800 0.019 0.000 2.205 48 G HA2 -0.208 3.752 3.960 0.001 0.000 0.261 48 G HA3 -0.208 3.752 3.960 0.001 0.000 0.261 48 G C 0.433 175.342 174.900 0.016 0.000 0.980 48 G CA 1.202 46.311 45.100 0.015 0.000 0.632 48 G HN 1.051 nan 8.290 nan 0.000 0.533 49 K N 1.359 121.771 120.400 0.019 0.000 2.244 49 K HA 0.845 5.165 4.320 0.001 0.000 0.260 49 K C -2.475 174.139 176.600 0.023 0.000 0.951 49 K CA -1.416 54.883 56.287 0.020 0.000 0.826 49 K CB 1.664 34.177 32.500 0.021 0.000 1.108 49 K HN 0.238 nan 8.250 nan 0.000 0.433 50 P HA 0.395 nan 4.420 nan 0.000 0.276 50 P C -0.776 176.541 177.300 0.029 0.000 1.230 50 P CA -0.298 62.815 63.100 0.022 0.000 0.776 50 P CB 1.126 32.836 31.700 0.016 0.000 0.888 51 V N 3.019 122.955 119.914 0.036 0.000 2.656 51 V HA 0.317 4.437 4.120 0.001 0.000 0.307 51 V C 0.161 176.286 176.094 0.051 0.000 1.051 51 V CA -0.707 61.620 62.300 0.046 0.000 0.893 51 V CB 1.855 33.711 31.823 0.055 0.000 0.999 51 V HN 0.519 nan 8.190 nan 0.000 0.426 52 N N 3.689 122.422 118.700 0.055 0.000 2.437 52 N HA 0.297 5.037 4.740 0.001 0.000 0.243 52 N C -0.973 174.589 175.510 0.088 0.000 1.041 52 N CA -0.338 52.749 53.050 0.062 0.000 0.940 52 N CB 1.055 39.576 38.487 0.057 0.000 1.133 52 N HN 0.591 nan 8.380 nan 0.000 0.506 53 L N 3.797 125.080 121.223 0.100 0.000 2.268 53 L HA 0.606 4.946 4.340 0.001 0.000 0.289 53 L C 0.410 177.375 176.870 0.159 0.000 1.064 53 L CA -0.404 54.520 54.840 0.139 0.000 0.824 53 L CB 0.365 42.522 42.059 0.163 0.000 1.202 53 L HN 0.585 nan 8.230 nan 0.000 0.433 54 G N 6.280 115.203 108.800 0.205 0.000 2.338 54 G HA2 0.561 4.522 3.960 0.001 0.000 0.298 54 G HA3 0.561 4.522 3.960 0.001 0.000 0.298 54 G C -1.069 174.068 174.900 0.396 0.000 1.140 54 G CA -0.513 44.751 45.100 0.275 0.000 0.860 54 G HN 0.580 nan 8.290 nan 0.000 0.470 55 L N 1.785 123.175 121.223 0.278 0.000 2.356 55 L HA 0.461 4.801 4.340 0.001 0.000 0.277 55 L C -1.233 175.714 176.870 0.129 0.000 0.996 55 L CA -0.789 54.244 54.840 0.321 0.000 0.822 55 L CB 2.200 44.440 42.059 0.300 0.000 1.256 55 L HN 0.494 nan 8.230 nan 0.000 0.413 56 W N 2.302 123.611 121.300 0.015 0.000 2.296 56 W HA 0.319 4.979 4.660 0.001 0.000 0.316 56 W C -0.191 176.333 176.519 0.008 0.000 1.022 56 W CA -0.710 56.656 57.345 0.034 0.000 1.324 56 W CB 1.058 30.644 29.460 0.209 0.000 1.227 56 W HN 0.267 nan 8.180 nan 0.000 0.409 57 D N 2.711 123.020 120.400 -0.152 0.000 2.359 57 D HA 0.229 4.870 4.640 0.001 0.000 0.230 57 D C 0.279 176.588 176.300 0.014 0.000 1.118 57 D CA 0.157 54.105 54.000 -0.087 0.000 0.844 57 D CB 0.877 41.537 40.800 -0.233 0.000 1.059 57 D HN 0.278 nan 8.370 nan 0.000 0.493 58 T N 0.220 114.882 114.554 0.179 0.000 2.936 58 T HA 0.737 5.088 4.350 0.001 0.000 0.282 58 T C 0.125 174.927 174.700 0.169 0.000 1.003 58 T CA -1.016 61.239 62.100 0.257 0.000 1.005 58 T CB 1.503 70.547 68.868 0.293 0.000 1.097 58 T HN 0.289 nan 8.240 nan 0.000 0.532 59 A N 0.668 123.610 122.820 0.203 0.000 2.354 59 A HA 0.601 4.922 4.320 0.001 0.000 0.281 59 A C 1.509 179.245 177.584 0.252 0.000 1.174 59 A CA -0.238 51.931 52.037 0.219 0.000 0.828 59 A CB -0.193 18.976 19.000 0.282 0.000 1.099 59 A HN 1.157 nan 8.150 nan 0.000 0.516 60 G N 1.556 110.484 108.800 0.213 0.000 2.422 60 G HA2 -0.073 3.887 3.960 0.001 0.000 0.218 60 G HA3 -0.073 3.887 3.960 0.001 0.000 0.218 60 G C 0.701 175.812 174.900 0.352 0.000 1.140 60 G CA 0.252 45.513 45.100 0.268 0.000 0.775 60 G HN 0.817 nan 8.290 nan 0.000 0.545 61 Q N 0.380 120.355 119.800 0.291 0.000 2.269 61 Q HA 0.183 4.523 4.340 0.001 0.000 0.300 61 Q C 1.314 177.436 176.000 0.203 0.000 1.070 61 Q CA 0.215 56.154 55.803 0.226 0.000 0.957 61 Q CB 1.001 29.855 28.738 0.194 0.000 1.131 61 Q HN 0.315 nan 8.270 nan 0.000 0.377 62 E N 2.948 123.228 120.200 0.133 0.000 2.204 62 E HA -0.207 4.143 4.350 0.001 0.000 0.195 62 E C 0.562 177.166 176.600 0.007 0.000 0.990 62 E CA 1.702 58.148 56.400 0.078 0.000 0.821 62 E CB -0.004 29.716 29.700 0.034 0.000 0.750 62 E HN 0.678 nan 8.360 nan 0.000 0.477 63 D N -0.811 119.536 120.400 -0.089 0.000 2.263 63 D HA -0.094 4.546 4.640 0.001 0.000 0.208 63 D C 0.712 176.809 176.300 -0.338 0.000 0.971 63 D CA 1.028 54.875 54.000 -0.255 0.000 0.867 63 D CB -0.251 40.303 40.800 -0.409 0.000 0.929 63 D HN 0.623 nan 8.370 nan 0.000 0.492 64 Y N 0.224 120.567 120.300 0.072 0.000 2.683 64 Y HA 0.107 4.657 4.550 0.001 0.000 0.297 64 Y C 1.249 177.192 175.900 0.071 0.000 1.147 64 Y CA -0.712 57.428 58.100 0.067 0.000 1.274 64 Y CB 0.517 39.027 38.460 0.083 0.000 1.143 64 Y HN -0.229 nan 8.280 nan 0.000 0.527 65 D N 0.622 121.113 120.400 0.151 0.000 2.149 65 D HA -0.152 4.488 4.640 0.001 0.000 0.198 65 D C 1.888 178.235 176.300 0.078 0.000 0.990 65 D CA 1.327 55.397 54.000 0.116 0.000 0.839 65 D CB 0.107 40.941 40.800 0.057 0.000 0.948 65 D HN 0.380 nan 8.370 nan 0.000 0.460 66 R N -0.374 120.168 120.500 0.070 0.000 2.193 66 R HA 0.019 4.360 4.340 0.001 0.000 0.213 66 R C 2.017 178.323 176.300 0.009 0.000 1.055 66 R CA 0.158 56.279 56.100 0.036 0.000 0.995 66 R CB -0.064 30.258 30.300 0.037 0.000 0.893 66 R HN 0.158 nan 8.270 nan 0.000 0.459 67 L N 0.812 122.061 121.223 0.043 0.000 2.209 67 L HA 0.012 4.353 4.340 0.001 0.000 0.207 67 L C 2.410 179.207 176.870 -0.122 0.000 1.094 67 L CA 1.313 56.137 54.840 -0.026 0.000 0.790 67 L CB -0.250 41.819 42.059 0.016 0.000 0.932 67 L HN -0.065 nan 8.230 nan 0.000 0.447 68 R N -0.027 120.427 120.500 -0.076 0.000 2.080 68 R HA -0.141 4.199 4.340 0.001 0.000 0.236 68 R C -0.579 175.356 176.300 -0.608 0.000 1.137 68 R CA 1.999 58.000 56.100 -0.165 0.000 0.943 68 R CB -1.371 28.961 30.300 0.054 0.000 0.846 68 R HN 0.284 nan 8.270 nan 0.000 0.431 69 P HA -0.135 nan 4.420 nan 0.000 0.224 69 P C 0.687 177.555 177.300 -0.720 0.000 1.142 69 P CA 1.111 63.535 63.100 -1.127 0.000 0.778 69 P CB -0.062 31.216 31.700 -0.704 0.000 0.764 70 L N -0.955 120.002 121.223 -0.444 0.000 2.376 70 L HA -0.090 4.250 4.340 0.001 0.000 0.219 70 L C 2.132 178.856 176.870 -0.243 0.000 1.133 70 L CA 1.551 56.228 54.840 -0.272 0.000 0.816 70 L CB -0.917 41.010 42.059 -0.220 0.000 0.933 70 L HN 0.141 nan 8.230 nan 0.000 0.449 71 S N -1.769 113.742 115.700 -0.315 0.000 2.527 71 S HA -0.075 4.396 4.470 0.001 0.000 0.222 71 S C 1.712 176.243 174.600 -0.115 0.000 0.985 71 S CA 0.142 58.268 58.200 -0.125 0.000 0.921 71 S CB -0.298 62.961 63.200 0.098 0.000 0.772 71 S HN 0.314 nan 8.310 nan 0.000 0.529 72 Y N 2.129 122.357 120.300 -0.119 0.000 2.243 72 Y HA 0.303 4.853 4.550 0.001 0.000 0.293 72 Y C -1.748 174.084 175.900 -0.114 0.000 1.124 72 Y CA -1.900 56.170 58.100 -0.049 0.000 1.159 72 Y CB -2.251 36.244 38.460 0.058 0.000 1.008 72 Y HN 0.211 nan 8.280 nan 0.000 0.527 73 P HA 0.003 nan 4.420 nan 0.000 0.264 73 P C -0.180 177.052 177.300 -0.113 0.000 1.183 73 P CA 0.903 63.993 63.100 -0.016 0.000 0.763 73 P CB 0.270 31.960 31.700 -0.015 0.000 0.807 74 Q N -1.175 118.572 119.800 -0.089 0.000 2.503 74 Q HA -0.160 4.180 4.340 0.001 0.000 0.267 74 Q C -0.265 175.614 176.000 -0.201 0.000 1.030 74 Q CA 1.177 56.912 55.803 -0.114 0.000 1.041 74 Q CB -2.914 25.770 28.738 -0.089 0.000 1.406 74 Q HN 0.453 nan 8.270 nan 0.000 0.524 75 T N 0.260 114.659 114.554 -0.259 0.000 2.919 75 T HA 0.077 4.427 4.350 0.001 0.000 0.302 75 T C 0.970 175.495 174.700 -0.292 0.000 1.031 75 T CA -0.101 61.747 62.100 -0.420 0.000 1.127 75 T CB 0.640 69.068 68.868 -0.735 0.000 0.952 75 T HN 0.107 nan 8.240 nan 0.000 0.540 76 D N 0.739 120.977 120.400 -0.269 0.000 2.277 76 D HA 0.169 4.810 4.640 0.001 0.000 0.209 76 D C 0.412 176.631 176.300 -0.136 0.000 0.970 76 D CA 0.592 54.508 54.000 -0.141 0.000 0.874 76 D CB 0.606 41.360 40.800 -0.077 0.000 0.982 76 D HN 0.273 nan 8.370 nan 0.000 0.504 77 V N 0.194 119.964 119.914 -0.240 0.000 3.000 77 V HA 0.374 4.495 4.120 0.001 0.000 0.300 77 V C -1.932 173.983 176.094 -0.299 0.000 1.251 77 V CA -0.787 61.421 62.300 -0.154 0.000 0.972 77 V CB 2.063 33.853 31.823 -0.055 0.000 1.065 77 V HN -0.177 nan 8.190 nan 0.000 0.431 78 F N 5.306 125.237 119.950 -0.032 0.000 2.480 78 F HA 0.689 5.216 4.527 0.000 0.000 0.329 78 F C -0.004 175.779 175.800 -0.028 0.000 1.091 78 F CA -0.724 57.260 58.000 -0.026 0.000 0.972 78 F CB 1.968 40.946 39.000 -0.037 0.000 1.150 78 F HN 0.244 nan 8.300 nan 0.000 0.467 79 L N 4.779 126.096 121.223 0.157 0.000 2.280 79 L HA 0.503 4.843 4.340 0.001 0.000 0.287 79 L C -0.646 176.277 176.870 0.089 0.000 1.023 79 L CA -0.491 54.385 54.840 0.060 0.000 0.819 79 L CB 1.279 43.305 42.059 -0.054 0.000 1.212 79 L HN 0.519 nan 8.230 nan 0.000 0.420 80 I N 2.718 123.342 120.570 0.089 0.000 2.315 80 I HA 0.242 4.413 4.170 0.001 0.000 0.291 80 I C -0.259 175.902 176.117 0.074 0.000 1.006 80 I CA -0.176 61.165 61.300 0.070 0.000 1.265 80 I CB 1.231 39.316 38.000 0.141 0.000 1.387 80 I HN 0.610 nan 8.210 nan 0.000 0.475 81 C N 6.887 126.179 119.300 -0.014 0.000 2.355 81 C HA 0.697 5.157 4.460 0.001 0.000 0.332 81 C C -0.177 174.881 174.990 0.113 0.000 1.255 81 C CA -0.656 58.357 59.018 -0.008 0.000 1.792 81 C CB 0.312 28.005 27.740 -0.079 0.000 2.300 81 C HN 0.647 nan 8.230 nan 0.000 0.515 82 F N 0.514 120.510 119.950 0.077 0.000 2.588 82 F HA 0.734 5.261 4.527 0.000 0.000 0.314 82 F C -0.197 175.664 175.800 0.103 0.000 1.069 82 F CA -0.894 57.185 58.000 0.133 0.000 0.931 82 F CB 0.931 40.091 39.000 0.267 0.000 1.260 82 F HN 0.430 nan 8.300 nan 0.000 0.465 83 S N 2.524 118.283 115.700 0.098 0.000 2.523 83 S HA 0.327 4.798 4.470 0.001 0.000 0.275 83 S C 0.813 175.466 174.600 0.088 0.000 1.281 83 S CA -0.678 57.518 58.200 -0.007 0.000 1.050 83 S CB 0.432 63.663 63.200 0.053 0.000 0.937 83 S HN 0.823 nan 8.310 nan 0.000 0.492 84 L N 4.423 125.611 121.223 -0.058 0.000 2.456 84 L HA -0.014 4.326 4.340 0.001 0.000 0.224 84 L C 1.539 178.454 176.870 0.075 0.000 1.148 84 L CA 0.601 55.473 54.840 0.053 0.000 0.825 84 L CB -0.287 41.762 42.059 -0.017 0.000 0.937 84 L HN 0.785 nan 8.230 nan 0.000 0.450 85 V N -5.813 114.139 119.914 0.063 0.000 3.214 85 V HA 0.239 4.359 4.120 0.001 0.000 0.330 85 V C 0.543 176.685 176.094 0.080 0.000 1.403 85 V CA -0.241 62.092 62.300 0.056 0.000 1.143 85 V CB 0.512 32.353 31.823 0.030 0.000 1.098 85 V HN 0.176 nan 8.190 nan 0.000 0.463 86 S N 1.219 116.997 115.700 0.131 0.000 2.542 86 S HA 0.551 5.022 4.470 0.001 0.000 0.245 86 S C -1.575 173.149 174.600 0.206 0.000 1.325 86 S CA -0.992 57.299 58.200 0.151 0.000 1.176 86 S CB 1.559 64.849 63.200 0.151 0.000 1.045 86 S HN 0.214 nan 8.310 nan 0.000 0.481 87 P HA -0.190 nan 4.420 nan 0.000 0.218 87 P C 1.507 178.934 177.300 0.211 0.000 1.154 87 P CA 1.885 65.092 63.100 0.179 0.000 0.872 87 P CB 0.115 31.883 31.700 0.114 0.000 0.790 88 A N -0.111 122.807 122.820 0.163 0.000 1.908 88 A HA -0.220 4.101 4.320 0.001 0.000 0.218 88 A C 2.416 180.114 177.584 0.189 0.000 1.181 88 A CA 2.529 54.653 52.037 0.144 0.000 0.627 88 A CB -1.634 17.438 19.000 0.119 0.000 0.818 88 A HN 0.372 nan 8.150 nan 0.000 0.445 89 S N -1.334 114.516 115.700 0.251 0.000 2.402 89 S HA -0.146 4.324 4.470 0.001 0.000 0.229 89 S C 1.811 176.633 174.600 0.370 0.000 1.021 89 S CA 1.345 59.742 58.200 0.329 0.000 0.974 89 S CB -0.653 62.751 63.200 0.340 0.000 0.800 89 S HN 0.491 nan 8.310 nan 0.000 0.484 90 F N 2.999 123.016 119.950 0.111 0.000 2.084 90 F HA -0.022 4.505 4.527 0.001 0.000 0.296 90 F C 2.638 178.354 175.800 -0.141 0.000 1.111 90 F CA 1.823 59.692 58.000 -0.218 0.000 1.224 90 F CB -1.012 37.792 39.000 -0.327 0.000 0.991 90 F HN 0.208 nan 8.300 nan 0.000 0.471 91 E N 0.044 120.186 120.200 -0.098 0.000 2.204 91 E HA -0.195 4.155 4.350 0.001 0.000 0.195 91 E C 1.862 178.387 176.600 -0.125 0.000 0.990 91 E CA 1.095 57.379 56.400 -0.193 0.000 0.821 91 E CB -0.695 28.972 29.700 -0.054 0.000 0.750 91 E HN 0.444 nan 8.360 nan 0.000 0.477 92 N N 0.034 118.738 118.700 0.006 0.000 2.512 92 N HA -0.041 4.699 4.740 0.001 0.000 0.183 92 N C 1.685 177.255 175.510 0.100 0.000 1.073 92 N CA 0.507 53.575 53.050 0.030 0.000 0.911 92 N CB -0.083 38.484 38.487 0.134 0.000 0.964 92 N HN 0.192 nan 8.380 nan 0.000 0.447 93 V N 0.989 120.988 119.914 0.141 0.000 2.287 93 V HA -0.213 3.908 4.120 0.001 0.000 0.248 93 V C 2.558 178.676 176.094 0.041 0.000 1.053 93 V CA 1.616 64.012 62.300 0.160 0.000 1.027 93 V CB -0.363 31.444 31.823 -0.028 0.000 0.646 93 V HN 0.316 nan 8.190 nan 0.000 0.447 94 R N -0.100 120.336 120.500 -0.107 0.000 2.073 94 R HA -0.056 4.284 4.340 0.001 0.000 0.229 94 R C 2.228 178.498 176.300 -0.049 0.000 1.120 94 R CA 1.465 57.521 56.100 -0.073 0.000 0.967 94 R CB -0.329 29.872 30.300 -0.165 0.000 0.862 94 R HN 0.480 nan 8.270 nan 0.000 0.436 95 A N 0.274 123.035 122.820 -0.098 0.000 2.016 95 A HA -0.090 4.230 4.320 0.001 0.000 0.217 95 A C 1.867 179.340 177.584 -0.184 0.000 1.162 95 A CA 1.344 53.308 52.037 -0.122 0.000 0.662 95 A CB 0.020 18.951 19.000 -0.116 0.000 0.812 95 A HN 0.361 nan 8.150 nan 0.000 0.450 96 K N -2.914 117.327 120.400 -0.265 0.000 2.606 96 K HA 0.095 4.416 4.320 0.001 0.000 0.199 96 K C 1.506 177.852 176.600 -0.425 0.000 1.403 96 K CA 0.070 56.069 56.287 -0.479 0.000 1.011 96 K CB -0.268 31.719 32.500 -0.856 0.000 1.623 96 K HN 0.384 nan 8.250 nan 0.000 0.512 97 W N 0.291 121.612 121.300 0.036 0.000 2.407 97 W HA -0.071 4.589 4.660 0.000 0.000 0.305 97 W C 2.102 178.628 176.519 0.013 0.000 1.196 97 W CA 0.697 58.067 57.345 0.042 0.000 1.311 97 W CB -0.431 29.075 29.460 0.076 0.000 1.135 97 W HN 0.186 nan 8.180 nan 0.000 0.514 98 Y N 1.962 122.321 120.300 0.099 0.000 2.097 98 Y HA -0.143 4.407 4.550 0.000 0.000 0.282 98 Y C -0.755 175.110 175.900 -0.058 0.000 1.152 98 Y CA 1.216 59.309 58.100 -0.013 0.000 1.136 98 Y CB -2.005 36.437 38.460 -0.030 0.000 0.975 98 Y HN -0.209 nan 8.280 nan 0.000 0.498 99 P HA -0.204 nan 4.420 nan 0.000 0.216 99 P C 1.410 178.569 177.300 -0.236 0.000 1.153 99 P CA 2.492 65.366 63.100 -0.377 0.000 0.858 99 P CB -0.112 31.447 31.700 -0.234 0.000 0.789 100 E N -0.476 119.653 120.200 -0.117 0.000 2.028 100 E HA -0.126 4.224 4.350 0.001 0.000 0.191 100 E C 1.911 178.532 176.600 0.034 0.000 0.988 100 E CA 1.015 57.440 56.400 0.042 0.000 0.799 100 E CB -0.500 29.279 29.700 0.132 0.000 0.755 100 E HN -0.124 nan 8.360 nan 0.000 0.447 101 V N 1.169 120.964 119.914 -0.198 0.000 2.287 101 V HA -0.268 3.852 4.120 0.001 0.000 0.248 101 V C 2.639 178.456 176.094 -0.462 0.000 1.053 101 V CA 2.208 64.128 62.300 -0.633 0.000 1.027 101 V CB -0.544 30.770 31.823 -0.848 0.000 0.646 101 V HN 0.224 nan 8.190 nan 0.000 0.447 102 R N -0.560 119.733 120.500 -0.344 0.000 2.119 102 R HA -0.120 4.220 4.340 0.001 0.000 0.222 102 R C 2.207 178.388 176.300 -0.198 0.000 1.088 102 R CA 1.666 57.598 56.100 -0.280 0.000 0.984 102 R CB -0.865 29.181 30.300 -0.424 0.000 0.884 102 R HN 0.729 nan 8.270 nan 0.000 0.447 103 H N -0.715 118.189 119.070 -0.276 0.000 2.352 103 H HA -0.108 4.449 4.556 0.001 0.000 0.299 103 H C 1.458 176.618 175.328 -0.280 0.000 1.097 103 H CA 2.423 58.303 56.048 -0.280 0.000 1.311 103 H CB -0.011 29.547 29.762 -0.340 0.000 1.377 103 H HN 0.361 nan 8.280 nan 0.000 0.504 104 H N -1.793 117.223 119.070 -0.090 0.000 2.448 104 H HA 0.166 4.723 4.556 0.001 0.000 0.292 104 H C 0.321 175.590 175.328 -0.098 0.000 1.035 104 H CA 1.018 57.033 56.048 -0.055 0.000 1.349 104 H CB 0.155 30.045 29.762 0.213 0.000 1.425 104 H HN 0.263 nan 8.280 nan 0.000 0.539 105 C N 2.457 121.728 119.300 -0.047 0.000 2.816 105 C HA 0.221 4.681 4.460 0.001 0.000 0.255 105 C C -1.406 173.494 174.990 -0.150 0.000 1.141 105 C CA -1.184 57.784 59.018 -0.085 0.000 1.554 105 C CB 1.097 28.882 27.740 0.075 0.000 1.778 105 C HN 0.241 nan 8.230 nan 0.000 0.429 106 P HA -0.119 nan 4.420 nan 0.000 0.222 106 P C 0.608 177.925 177.300 0.028 0.000 1.147 106 P CA 1.551 64.616 63.100 -0.058 0.000 0.790 106 P CB -0.079 31.622 31.700 0.001 0.000 0.780 107 H N -5.686 113.400 119.070 0.027 0.000 2.767 107 H HA 0.366 4.922 4.556 0.001 0.000 0.260 107 H C -0.395 174.972 175.328 0.064 0.000 1.172 107 H CA -0.455 55.617 56.048 0.039 0.000 1.048 107 H CB -0.885 28.892 29.762 0.024 0.000 1.697 107 H HN -0.297 nan 8.280 nan 0.000 0.606 108 T N 4.704 119.239 114.554 -0.031 0.000 2.817 108 T HA 0.242 4.592 4.350 0.001 0.000 0.293 108 T C -2.408 172.383 174.700 0.150 0.000 0.964 108 T CA -1.319 60.824 62.100 0.072 0.000 1.085 108 T CB 1.480 70.436 68.868 0.147 0.000 0.921 108 T HN 0.274 nan 8.240 nan 0.000 0.502 109 P HA 0.299 nan 4.420 nan 0.000 0.269 109 P C -0.821 176.574 177.300 0.158 0.000 1.209 109 P CA -0.184 62.986 63.100 0.117 0.000 0.776 109 P CB 0.666 32.412 31.700 0.078 0.000 0.876 110 I N 2.323 122.969 120.570 0.127 0.000 2.498 110 I HA 0.279 4.449 4.170 0.001 0.000 0.290 110 I C -0.259 175.906 176.117 0.080 0.000 1.032 110 I CA -1.087 60.294 61.300 0.135 0.000 1.073 110 I CB 1.756 39.820 38.000 0.107 0.000 1.251 110 I HN 0.081 nan 8.210 nan 0.000 0.426 111 L N 6.301 127.565 121.223 0.069 0.000 2.295 111 L HA 0.451 4.791 4.340 0.001 0.000 0.285 111 L C -0.535 176.373 176.870 0.064 0.000 1.035 111 L CA -0.411 54.450 54.840 0.036 0.000 0.806 111 L CB 1.484 43.525 42.059 -0.031 0.000 1.214 111 L HN 0.398 nan 8.230 nan 0.000 0.426 112 L N 4.551 125.842 121.223 0.114 0.000 2.264 112 L HA 0.620 4.961 4.340 0.001 0.000 0.289 112 L C -0.789 176.181 176.870 0.166 0.000 1.044 112 L CA -0.037 54.934 54.840 0.218 0.000 0.807 112 L CB 1.297 43.553 42.059 0.329 0.000 1.192 112 L HN 0.323 nan 8.230 nan 0.000 0.425 113 V N 4.861 124.826 119.914 0.084 0.000 2.407 113 V HA 0.590 4.710 4.120 0.001 0.000 0.291 113 V C 0.576 176.477 176.094 -0.322 0.000 1.018 113 V CA -0.539 61.677 62.300 -0.140 0.000 0.842 113 V CB 1.336 33.055 31.823 -0.173 0.000 0.996 113 V HN 0.887 nan 8.190 nan 0.000 0.426 114 G N 3.036 111.545 108.800 -0.485 0.000 2.327 114 G HA2 0.537 4.497 3.960 0.001 0.000 0.302 114 G HA3 0.537 4.497 3.960 0.001 0.000 0.302 114 G C 0.220 174.840 174.900 -0.467 0.000 1.113 114 G CA -0.046 44.564 45.100 -0.817 0.000 0.921 114 G HN 0.753 nan 8.290 nan 0.000 0.425 115 T N -0.472 113.825 114.554 -0.428 0.000 2.912 115 T HA 0.497 4.847 4.350 0.001 0.000 0.280 115 T C 0.419 175.032 174.700 -0.144 0.000 0.989 115 T CA -0.737 61.237 62.100 -0.210 0.000 0.995 115 T CB 1.228 70.010 68.868 -0.143 0.000 1.077 115 T HN 0.646 nan 8.240 nan 0.000 0.531 116 K N -0.174 120.183 120.400 -0.070 0.000 3.117 116 K HA -0.147 4.173 4.320 0.001 0.000 0.269 116 K C 0.713 177.284 176.600 -0.048 0.000 1.098 116 K CA 0.414 56.676 56.287 -0.042 0.000 0.785 116 K CB -1.708 30.776 32.500 -0.027 0.000 1.242 116 K HN 0.519 nan 8.250 nan 0.000 0.491 117 L N 2.149 123.338 121.223 -0.056 0.000 2.081 117 L HA -0.232 4.108 4.340 0.001 0.000 0.212 117 L C 2.296 179.146 176.870 -0.033 0.000 1.080 117 L CA 2.644 57.459 54.840 -0.041 0.000 0.754 117 L CB -0.324 41.710 42.059 -0.041 0.000 0.893 117 L HN 0.456 nan 8.230 nan 0.000 0.433 118 D N -0.940 119.434 120.400 -0.044 0.000 2.218 118 D HA -0.259 4.382 4.640 0.001 0.000 0.204 118 D C 1.966 178.243 176.300 -0.038 0.000 0.976 118 D CA 1.499 55.470 54.000 -0.048 0.000 0.853 118 D CB -0.436 40.318 40.800 -0.077 0.000 0.939 118 D HN 0.494 nan 8.370 nan 0.000 0.481 119 L N -0.287 120.917 121.223 -0.031 0.000 2.446 119 L HA 0.133 4.473 4.340 0.001 0.000 0.219 119 L C 2.835 179.700 176.870 -0.009 0.000 1.116 119 L CA -0.050 54.779 54.840 -0.020 0.000 0.844 119 L CB -0.238 41.813 42.059 -0.014 0.000 0.970 119 L HN -0.064 nan 8.230 nan 0.000 0.457 120 R N 1.096 121.591 120.500 -0.007 0.000 2.092 120 R HA -0.167 4.173 4.340 0.001 0.000 0.231 120 R C 1.726 178.027 176.300 0.002 0.000 1.119 120 R CA 1.823 57.925 56.100 0.003 0.000 0.970 120 R CB -0.229 30.078 30.300 0.010 0.000 0.864 120 R HN 0.442 nan 8.270 nan 0.000 0.440 121 D N -0.182 120.216 120.400 -0.004 0.000 2.339 121 D HA -0.038 4.603 4.640 0.001 0.000 0.217 121 D C -0.165 176.130 176.300 -0.008 0.000 1.050 121 D CA 0.186 54.183 54.000 -0.005 0.000 0.856 121 D CB -0.180 40.615 40.800 -0.009 0.000 0.922 121 D HN 0.355 nan 8.370 nan 0.000 0.518 122 D N -0.830 119.565 120.400 -0.009 0.000 2.339 122 D HA 0.400 5.040 4.640 0.001 0.000 0.256 122 D C 1.776 178.073 176.300 -0.004 0.000 1.214 122 D CA 0.540 54.534 54.000 -0.010 0.000 0.877 122 D CB 1.389 42.182 40.800 -0.013 0.000 1.111 122 D HN 0.190 nan 8.370 nan 0.000 0.478 123 K N 3.094 123.492 120.400 -0.004 0.000 2.097 123 K HA -0.166 4.154 4.320 0.001 0.000 0.206 123 K C 1.471 178.072 176.600 0.002 0.000 1.049 123 K CA 1.795 58.081 56.287 -0.001 0.000 0.933 123 K CB -0.610 31.890 32.500 -0.001 0.000 0.717 123 K HN 0.577 nan 8.250 nan 0.000 0.442 124 D N -0.303 120.098 120.400 0.002 0.000 2.149 124 D HA -0.067 4.573 4.640 0.001 0.000 0.201 124 D C 2.065 178.369 176.300 0.007 0.000 0.972 124 D CA 1.698 55.700 54.000 0.004 0.000 0.835 124 D CB -0.424 40.379 40.800 0.004 0.000 0.966 124 D HN 0.432 nan 8.370 nan 0.000 0.476 125 T N 1.352 115.910 114.554 0.006 0.000 2.684 125 T HA -0.109 4.242 4.350 0.001 0.000 0.267 125 T C 2.219 176.926 174.700 0.011 0.000 1.036 125 T CA 0.659 62.764 62.100 0.009 0.000 1.148 125 T CB -0.269 68.603 68.868 0.006 0.000 0.863 125 T HN 0.145 nan 8.240 nan 0.000 0.436 126 I N 1.441 122.016 120.570 0.008 0.000 2.151 126 I HA -0.224 3.946 4.170 0.001 0.000 0.243 126 I C 3.187 179.310 176.117 0.011 0.000 1.080 126 I CA 1.981 63.287 61.300 0.009 0.000 1.339 126 I CB -0.653 37.351 38.000 0.007 0.000 1.039 126 I HN 0.385 nan 8.210 nan 0.000 0.409 127 E N 1.145 121.351 120.200 0.010 0.000 2.106 127 E HA -0.204 4.146 4.350 0.001 0.000 0.192 127 E C 2.218 178.826 176.600 0.013 0.000 0.984 127 E CA 1.115 57.521 56.400 0.010 0.000 0.806 127 E CB -0.655 29.050 29.700 0.009 0.000 0.750 127 E HN 0.485 nan 8.360 nan 0.000 0.458 128 R N -0.528 119.981 120.500 0.014 0.000 2.096 128 R HA 0.039 4.379 4.340 0.001 0.000 0.235 128 R C 2.605 178.917 176.300 0.020 0.000 1.127 128 R CA 1.344 57.455 56.100 0.017 0.000 0.968 128 R CB -0.422 29.890 30.300 0.019 0.000 0.861 128 R HN 0.398 nan 8.270 nan 0.000 0.440 129 L N -0.098 121.137 121.223 0.020 0.000 2.056 129 L HA -0.178 4.162 4.340 0.001 0.000 0.207 129 L C 3.212 180.094 176.870 0.020 0.000 1.078 129 L CA 1.597 56.451 54.840 0.023 0.000 0.749 129 L CB -0.694 41.379 42.059 0.023 0.000 0.901 129 L HN 0.235 nan 8.230 nan 0.000 0.433 130 R N 0.045 120.555 120.500 0.016 0.000 2.105 130 R HA -0.214 4.127 4.340 0.001 0.000 0.239 130 R C 1.726 178.035 176.300 0.015 0.000 1.135 130 R CA 2.093 58.202 56.100 0.014 0.000 0.967 130 R CB -1.555 28.752 30.300 0.012 0.000 0.861 130 R HN 0.407 nan 8.270 nan 0.000 0.442 131 D N -0.181 120.228 120.400 0.016 0.000 2.264 131 D HA -0.047 4.594 4.640 0.001 0.000 0.208 131 D C 0.681 176.991 176.300 0.017 0.000 0.966 131 D CA 1.252 55.261 54.000 0.015 0.000 0.864 131 D CB 0.184 40.993 40.800 0.015 0.000 0.933 131 D HN 0.372 nan 8.370 nan 0.000 0.499 132 K N 0.009 120.421 120.400 0.020 0.000 2.570 132 K HA 0.241 4.562 4.320 0.001 0.000 0.210 132 K C 0.567 177.180 176.600 0.022 0.000 1.048 132 K CA 0.337 56.637 56.287 0.022 0.000 1.167 132 K CB -0.175 32.342 32.500 0.027 0.000 0.892 132 K HN 0.341 nan 8.250 nan 0.000 0.480 133 K N 0.502 120.913 120.400 0.019 0.000 3.148 133 K HA -0.198 4.122 4.320 0.001 0.000 0.267 133 K C -0.042 176.571 176.600 0.021 0.000 0.996 133 K CA 1.671 57.968 56.287 0.018 0.000 0.737 133 K CB -2.691 29.819 32.500 0.017 0.000 1.308 133 K HN 0.503 nan 8.250 nan 0.000 0.470 134 L N -1.973 119.263 121.223 0.022 0.000 2.359 134 L HA 0.953 5.293 4.340 0.001 0.000 0.256 134 L C 0.334 177.217 176.870 0.020 0.000 1.026 134 L CA -0.897 53.958 54.840 0.025 0.000 0.828 134 L CB 2.573 44.652 42.059 0.033 0.000 1.406 134 L HN 0.641 nan 8.230 nan 0.000 0.413 135 A N 0.785 123.615 122.820 0.017 0.000 2.572 135 A HA 0.897 5.217 4.320 0.001 0.000 0.295 135 A C -2.832 174.755 177.584 0.005 0.000 1.072 135 A CA -1.417 50.626 52.037 0.011 0.000 0.691 135 A CB 1.463 20.466 19.000 0.006 0.000 1.291 135 A HN 0.372 nan 8.150 nan 0.000 0.404 136 P HA 0.184 nan 4.420 nan 0.000 0.268 136 P C -0.377 176.906 177.300 -0.030 0.000 1.208 136 P CA -0.091 63.011 63.100 0.003 0.000 0.777 136 P CB 0.212 31.918 31.700 0.011 0.000 0.875 137 I N 1.558 122.096 120.570 -0.054 0.000 2.471 137 I HA 0.061 4.232 4.170 0.001 0.000 0.286 137 I C 1.354 177.434 176.117 -0.061 0.000 1.079 137 I CA 0.224 61.420 61.300 -0.173 0.000 1.398 137 I CB -0.252 37.556 38.000 -0.321 0.000 1.403 137 I HN 0.407 nan 8.210 nan 0.000 0.530 138 T N 3.017 117.530 114.554 -0.068 0.000 2.874 138 T HA 0.156 4.506 4.350 0.001 0.000 0.281 138 T C 1.102 175.844 174.700 0.070 0.000 0.994 138 T CA -0.313 61.804 62.100 0.028 0.000 1.015 138 T CB 1.066 69.949 68.868 0.025 0.000 1.028 138 T HN 0.529 nan 8.240 nan 0.000 0.523 139 Y N 2.569 122.908 120.300 0.064 0.000 2.128 139 Y HA 0.039 4.589 4.550 0.000 0.000 0.284 139 Y C -0.981 174.928 175.900 0.016 0.000 1.154 139 Y CA 1.483 59.671 58.100 0.146 0.000 1.149 139 Y CB -1.548 37.005 38.460 0.153 0.000 0.976 139 Y HN 0.522 nan 8.280 nan 0.000 0.505 140 P HA -0.177 nan 4.420 nan 0.000 0.216 140 P C 1.211 178.440 177.300 -0.120 0.000 1.150 140 P CA 2.143 65.258 63.100 0.024 0.000 0.837 140 P CB -0.077 31.667 31.700 0.074 0.000 0.786 141 Q N -0.944 118.780 119.800 -0.128 0.000 2.046 141 Q HA -0.066 4.275 4.340 0.001 0.000 0.200 141 Q C 2.439 178.317 176.000 -0.203 0.000 0.975 141 Q CA 1.631 57.353 55.803 -0.135 0.000 0.836 141 Q CB -1.063 27.567 28.738 -0.180 0.000 0.896 141 Q HN 0.242 nan 8.270 nan 0.000 0.428 142 G N 1.188 109.720 108.800 -0.446 0.000 2.446 142 G HA2 -0.280 3.680 3.960 0.001 0.000 0.217 142 G HA3 -0.280 3.680 3.960 0.001 0.000 0.217 142 G C 1.368 175.581 174.900 -1.146 0.000 1.168 142 G CA 0.797 45.445 45.100 -0.753 0.000 0.771 142 G HN 0.267 nan 8.290 nan 0.000 0.551 143 L N 1.263 121.749 121.223 -1.229 0.000 2.131 143 L HA 0.152 4.492 4.340 0.001 0.000 0.210 143 L C 2.951 179.626 176.870 -0.326 0.000 1.092 143 L CA 1.983 56.398 54.840 -0.709 0.000 0.759 143 L CB -0.453 41.316 42.059 -0.483 0.000 0.903 143 L HN 0.236 nan 8.230 nan 0.000 0.435 144 A N -1.183 121.492 122.820 -0.243 0.000 1.968 144 A HA -0.170 4.151 4.320 0.001 0.000 0.217 144 A C 2.245 179.744 177.584 -0.141 0.000 1.169 144 A CA 1.649 53.605 52.037 -0.135 0.000 0.638 144 A CB -0.536 18.416 19.000 -0.080 0.000 0.812 144 A HN 0.505 nan 8.150 nan 0.000 0.446 145 M N 0.250 119.760 119.600 -0.150 0.000 2.156 145 M HA 0.079 4.559 4.480 0.001 0.000 0.264 145 M C 2.107 178.288 176.300 -0.199 0.000 1.067 145 M CA 1.613 56.788 55.300 -0.208 0.000 1.131 145 M CB -0.575 31.855 32.600 -0.283 0.000 1.368 145 M HN 0.337 nan 8.290 nan 0.000 0.416 146 A N 0.276 122.997 122.820 -0.166 0.000 1.908 146 A HA -0.193 4.127 4.320 0.001 0.000 0.218 146 A C 2.286 179.798 177.584 -0.120 0.000 1.181 146 A CA 1.986 53.965 52.037 -0.096 0.000 0.627 146 A CB -0.674 18.316 19.000 -0.016 0.000 0.818 146 A HN 0.599 nan 8.150 nan 0.000 0.445 147 R N -0.828 119.601 120.500 -0.118 0.000 2.092 147 R HA -0.116 4.224 4.340 0.001 0.000 0.231 147 R C 2.298 178.524 176.300 -0.124 0.000 1.119 147 R CA 1.343 57.385 56.100 -0.097 0.000 0.970 147 R CB -0.284 29.972 30.300 -0.073 0.000 0.864 147 R HN 0.775 nan 8.270 nan 0.000 0.440 148 E N 1.348 121.456 120.200 -0.153 0.000 2.110 148 E HA -0.183 4.167 4.350 0.001 0.000 0.193 148 E C 1.704 178.147 176.600 -0.263 0.000 0.988 148 E CA 1.270 57.570 56.400 -0.167 0.000 0.804 148 E CB 0.002 29.600 29.700 -0.170 0.000 0.745 148 E HN 0.475 nan 8.360 nan 0.000 0.458 149 I N -3.217 117.112 120.570 -0.401 0.000 3.812 149 I HA 0.332 4.502 4.170 0.001 0.000 0.320 149 I C 0.980 176.784 176.117 -0.522 0.000 1.276 149 I CA 0.505 61.313 61.300 -0.819 0.000 1.164 149 I CB 0.039 37.410 38.000 -1.048 0.000 1.009 149 I HN 0.126 nan 8.210 nan 0.000 0.431 150 G N 2.184 110.839 108.800 -0.242 0.000 2.295 150 G HA2 -0.307 3.653 3.960 0.001 0.000 0.287 150 G HA3 -0.307 3.653 3.960 0.001 0.000 0.287 150 G C 0.199 175.057 174.900 -0.069 0.000 1.055 150 G CA 0.599 45.633 45.100 -0.108 0.000 0.922 150 G HN 0.664 nan 8.290 nan 0.000 0.503 151 S N -1.364 114.291 115.700 -0.074 0.000 2.580 151 S HA 0.440 4.910 4.470 0.001 0.000 0.274 151 S C 1.939 176.549 174.600 0.016 0.000 1.329 151 S CA 0.217 58.408 58.200 -0.014 0.000 1.036 151 S CB 1.373 64.577 63.200 0.006 0.000 0.919 151 S HN 1.554 nan 8.310 nan 0.000 0.515 152 V N 1.267 121.200 119.914 0.032 0.000 2.871 152 V HA 0.397 4.517 4.120 0.001 0.000 0.256 152 V C 0.520 176.638 176.094 0.041 0.000 1.082 152 V CA 1.096 63.417 62.300 0.035 0.000 1.105 152 V CB -1.086 30.759 31.823 0.036 0.000 0.713 152 V HN 0.750 nan 8.190 nan 0.000 0.473 153 K N -0.527 119.903 120.400 0.051 0.000 2.570 153 K HA 0.404 4.725 4.320 0.001 0.000 0.256 153 K C -1.765 174.901 176.600 0.109 0.000 0.939 153 K CA -0.601 55.725 56.287 0.065 0.000 0.833 153 K CB 1.765 34.280 32.500 0.026 0.000 1.318 153 K HN 0.184 nan 8.250 nan 0.000 0.433 154 Y N 5.148 125.446 120.300 -0.002 0.000 2.326 154 Y HA 0.645 5.195 4.550 0.000 0.000 0.337 154 Y C -1.488 174.416 175.900 0.006 0.000 1.023 154 Y CA -0.574 57.515 58.100 -0.018 0.000 1.143 154 Y CB 0.697 39.100 38.460 -0.096 0.000 1.183 154 Y HN 0.506 nan 8.280 nan 0.000 0.485 155 L N 5.985 126.864 121.223 -0.573 0.000 2.401 155 L HA 0.524 4.864 4.340 0.001 0.000 0.266 155 L C -0.997 175.498 176.870 -0.625 0.000 0.991 155 L CA -0.815 53.738 54.840 -0.478 0.000 0.818 155 L CB 2.507 44.415 42.059 -0.252 0.000 1.321 155 L HN 0.583 nan 8.230 nan 0.000 0.413 156 E N 1.817 121.773 120.200 -0.406 0.000 2.222 156 E HA 0.634 4.985 4.350 0.001 0.000 0.267 156 E C -1.240 175.267 176.600 -0.155 0.000 0.884 156 E CA -0.653 55.578 56.400 -0.282 0.000 0.764 156 E CB 2.504 32.119 29.700 -0.142 0.000 1.169 156 E HN 0.684 nan 8.360 nan 0.000 0.413 157 C N -0.062 119.156 119.300 -0.137 0.000 3.318 157 C HA 0.795 5.256 4.460 0.001 0.000 0.322 157 C C -0.673 174.283 174.990 -0.057 0.000 1.398 157 C CA -0.895 58.077 59.018 -0.076 0.000 1.339 157 C CB 1.410 29.114 27.740 -0.060 0.000 1.668 157 C HN 0.609 nan 8.230 nan 0.000 0.462 158 S N -0.093 115.592 115.700 -0.024 0.000 2.552 158 S HA 0.650 5.121 4.470 0.001 0.000 0.314 158 S C 0.761 175.381 174.600 0.032 0.000 1.099 158 S CA 0.272 58.464 58.200 -0.013 0.000 1.070 158 S CB 1.435 64.611 63.200 -0.041 0.000 0.998 158 S HN 1.895 nan 8.310 nan 0.000 0.474 159 A N 4.562 127.437 122.820 0.092 0.000 2.015 159 A HA 0.044 4.364 4.320 0.001 0.000 0.219 159 A C 1.798 179.489 177.584 0.178 0.000 1.163 159 A CA 1.104 53.256 52.037 0.193 0.000 0.646 159 A CB -0.533 18.642 19.000 0.292 0.000 0.806 159 A HN 0.800 nan 8.150 nan 0.000 0.448 160 L N 0.135 121.320 121.223 -0.063 0.000 2.023 160 L HA -0.070 4.270 4.340 0.001 0.000 0.205 160 L C 2.647 179.392 176.870 -0.208 0.000 1.073 160 L CA 2.830 57.398 54.840 -0.454 0.000 0.745 160 L CB -0.703 40.930 42.059 -0.711 0.000 0.900 160 L HN 0.492 nan 8.230 nan 0.000 0.435 161 T N -4.355 110.125 114.554 -0.124 0.000 3.065 161 T HA 0.017 4.368 4.350 0.001 0.000 0.252 161 T C 0.990 175.675 174.700 -0.025 0.000 1.099 161 T CA 0.506 62.561 62.100 -0.075 0.000 1.063 161 T CB -0.093 68.736 68.868 -0.067 0.000 0.948 161 T HN 0.560 nan 8.240 nan 0.000 0.506 162 Q N -0.410 119.392 119.800 0.005 0.000 2.416 162 Q HA -0.206 4.134 4.340 0.001 0.000 0.235 162 Q C 0.315 176.334 176.000 0.031 0.000 0.773 162 Q CA 0.631 56.458 55.803 0.041 0.000 1.286 162 Q CB -1.604 27.163 28.738 0.048 0.000 1.556 162 Q HN 0.668 nan 8.270 nan 0.000 0.650 163 R N 0.499 121.003 120.500 0.006 0.000 2.421 163 R HA 0.211 4.551 4.340 0.001 0.000 0.305 163 R C 1.300 177.600 176.300 0.001 0.000 1.039 163 R CA 1.476 57.575 56.100 -0.000 0.000 1.003 163 R CB -0.020 30.271 30.300 -0.015 0.000 0.959 163 R HN 0.398 nan 8.270 nan 0.000 0.427 164 G N 3.511 112.314 108.800 0.005 0.000 2.184 164 G HA2 -0.312 3.648 3.960 0.001 0.000 0.264 164 G HA3 -0.312 3.648 3.960 0.001 0.000 0.264 164 G C 0.386 175.292 174.900 0.009 0.000 0.975 164 G CA 0.332 45.429 45.100 -0.006 0.000 0.642 164 G HN 0.571 nan 8.290 nan 0.000 0.536 165 L N 0.861 122.119 121.223 0.058 0.000 2.049 165 L HA 0.363 4.703 4.340 0.001 0.000 0.203 165 L C 2.609 179.594 176.870 0.191 0.000 1.074 165 L CA 2.964 57.878 54.840 0.123 0.000 0.749 165 L CB -0.619 41.542 42.059 0.171 0.000 0.907 165 L HN 0.319 nan 8.230 nan 0.000 0.439 166 K N -1.303 119.222 120.400 0.208 0.000 2.103 166 K HA -0.171 4.149 4.320 0.001 0.000 0.207 166 K C 1.815 178.501 176.600 0.142 0.000 1.048 166 K CA 1.878 58.320 56.287 0.260 0.000 0.930 166 K CB -0.158 32.480 32.500 0.230 0.000 0.716 166 K HN 0.382 nan 8.250 nan 0.000 0.444 167 T N 0.778 115.373 114.554 0.068 0.000 2.759 167 T HA -0.136 4.215 4.350 0.001 0.000 0.269 167 T C 1.817 176.481 174.700 -0.059 0.000 1.042 167 T CA 1.409 63.517 62.100 0.013 0.000 1.140 167 T CB -0.213 68.654 68.868 -0.003 0.000 0.864 167 T HN 0.015 nan 8.240 nan 0.000 0.455 168 V N 0.687 120.520 119.914 -0.135 0.000 2.282 168 V HA -0.194 3.926 4.120 0.001 0.000 0.249 168 V C 2.062 177.866 176.094 -0.482 0.000 1.057 168 V CA 1.860 63.946 62.300 -0.357 0.000 1.032 168 V CB -0.695 30.796 31.823 -0.554 0.000 0.645 168 V HN 0.461 nan 8.190 nan 0.000 0.447 169 F N -0.255 119.526 119.950 -0.281 0.000 2.335 169 F HA 0.005 4.532 4.527 0.001 0.000 0.296 169 F C 2.212 177.939 175.800 -0.122 0.000 1.091 169 F CA 0.981 58.792 58.000 -0.314 0.000 1.399 169 F CB -0.530 37.973 39.000 -0.828 0.000 1.067 169 F HN 0.145 nan 8.300 nan 0.000 0.520 170 D N 0.438 120.890 120.400 0.087 0.000 2.116 170 D HA -0.158 4.482 4.640 0.001 0.000 0.193 170 D C 2.103 178.421 176.300 0.031 0.000 0.998 170 D CA 1.319 55.366 54.000 0.077 0.000 0.836 170 D CB -0.257 40.586 40.800 0.071 0.000 0.951 170 D HN 0.203 nan 8.370 nan 0.000 0.449 171 E N 0.423 120.614 120.200 -0.015 0.000 2.107 171 E HA -0.027 4.323 4.350 0.001 0.000 0.191 171 E C 2.125 178.706 176.600 -0.032 0.000 0.982 171 E CA 0.709 57.094 56.400 -0.025 0.000 0.809 171 E CB -0.335 29.338 29.700 -0.045 0.000 0.756 171 E HN 0.215 nan 8.360 nan 0.000 0.459 172 A N 1.423 124.201 122.820 -0.071 0.000 1.883 172 A HA -0.186 4.134 4.320 0.001 0.000 0.217 172 A C 2.348 179.936 177.584 0.006 0.000 1.186 172 A CA 1.339 53.343 52.037 -0.055 0.000 0.624 172 A CB -0.727 18.208 19.000 -0.108 0.000 0.822 172 A HN 0.182 nan 8.150 nan 0.000 0.444 173 I N -1.109 119.484 120.570 0.038 0.000 2.179 173 I HA -0.263 3.907 4.170 0.001 0.000 0.242 173 I C 2.780 178.921 176.117 0.041 0.000 1.088 173 I CA 1.418 62.752 61.300 0.058 0.000 1.357 173 I CB -0.348 37.703 38.000 0.085 0.000 1.051 173 I HN 0.282 nan 8.210 nan 0.000 0.409 174 R N 0.670 121.191 120.500 0.034 0.000 2.127 174 R HA -0.148 4.192 4.340 0.001 0.000 0.238 174 R C 2.355 178.670 176.300 0.025 0.000 1.134 174 R CA 1.408 57.525 56.100 0.029 0.000 0.975 174 R CB -0.452 29.863 30.300 0.025 0.000 0.865 174 R HN 0.379 nan 8.270 nan 0.000 0.447 175 A N 0.305 123.137 122.820 0.020 0.000 2.070 175 A HA -0.081 4.240 4.320 0.001 0.000 0.220 175 A C 2.109 179.709 177.584 0.026 0.000 1.159 175 A CA 1.222 53.272 52.037 0.022 0.000 0.656 175 A CB 0.002 19.012 19.000 0.016 0.000 0.800 175 A HN 0.128 nan 8.150 nan 0.000 0.453 176 V N -1.213 118.716 119.914 0.025 0.000 2.690 176 V HA 0.050 4.171 4.120 0.001 0.000 0.240 176 V C 2.120 178.231 176.094 0.028 0.000 1.078 176 V CA 1.113 63.428 62.300 0.026 0.000 1.102 176 V CB -0.315 31.521 31.823 0.021 0.000 0.800 176 V HN 0.495 nan 8.190 nan 0.000 0.479 177 L N -0.228 121.013 121.223 0.030 0.000 2.513 177 L HA 0.569 4.909 4.340 0.001 0.000 0.222 177 L C 1.087 177.974 176.870 0.027 0.000 1.096 177 L CA 0.811 55.669 54.840 0.030 0.000 0.857 177 L CB -0.007 42.072 42.059 0.034 0.000 1.026 177 L HN 0.538 nan 8.230 nan 0.000 0.469 178 G N 0.000 108.816 108.800 0.027 0.000 5.446 178 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 178 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 178 G CA 0.000 45.115 45.100 0.025 0.000 0.502 178 G HN 0.000 nan 8.290 nan 0.000 0.925