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 1mp5_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKTRKGIILA GGSGTRLYPV TMAVSQQLLP IYDKPMIYYP LSTLMLAGIR DATA SEQUENCE DILIISTPQD TPRFQQLLGD GSQWGLNLQY KVQPSPDGLA QAFIIGEEFI DATA SEQUENCE GHDDCALVLG DNIFYGHDLP KLMEAAVNKE SGATVFAYHV NDPERYGVVE DATA SEQUENCE FDQAGTAVSL EEKPLQPKSN YAVTGLFFYD NSVVEMAKNL KPSARGELEI DATA SEQUENCE TDINRIYMEQ GRLSVAMMGR GYAWLDTGTH QSLIEASNFI ATIEERQGLK DATA SEQUENCE VSCPEEIAFR KNFINAQQVI ELAGPLSKND YGKYLLKMV 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 0.000 176.315 176.300 0.025 0.000 1.140 1 M CA 0.000 55.311 55.300 0.019 0.000 0.988 1 M CB 0.000 32.612 32.600 0.020 0.000 1.302 2 K N 1.396 121.813 120.400 0.028 0.000 2.227 2 K HA 0.462 4.783 4.320 0.001 0.000 0.280 2 K C -0.769 175.868 176.600 0.061 0.000 1.041 2 K CA -0.594 55.717 56.287 0.040 0.000 0.905 2 K CB 1.557 34.079 32.500 0.037 0.000 1.068 2 K HN 0.651 nan 8.250 nan 0.000 0.470 3 T N 4.048 118.662 114.554 0.100 0.000 2.792 3 T HA 0.030 4.380 4.350 0.001 0.000 0.286 3 T C 0.942 175.709 174.700 0.113 0.000 0.970 3 T CA 0.096 62.276 62.100 0.135 0.000 1.187 3 T CB 0.263 69.286 68.868 0.259 0.000 0.915 3 T HN 0.315 nan 8.240 nan 0.000 0.529 4 R N 2.019 122.558 120.500 0.064 0.000 2.535 4 R HA 0.210 4.550 4.340 0.001 0.000 0.323 4 R C 0.079 176.394 176.300 0.026 0.000 0.979 4 R CA -0.028 56.094 56.100 0.037 0.000 1.120 4 R CB 0.625 30.929 30.300 0.006 0.000 1.306 4 R HN 0.503 nan 8.270 nan 0.000 0.540 5 K N 0.159 120.583 120.400 0.039 0.000 2.270 5 K HA 0.596 4.916 4.320 0.001 0.000 0.255 5 K C -0.223 176.482 176.600 0.176 0.000 0.936 5 K CA -0.509 55.821 56.287 0.073 0.000 0.809 5 K CB 2.463 34.892 32.500 -0.118 0.000 1.131 5 K HN 0.028 nan 8.250 nan 0.000 0.427 6 G N 2.159 111.120 108.800 0.268 0.000 2.563 6 G HA2 0.688 4.649 3.960 0.001 0.000 0.302 6 G HA3 0.688 4.649 3.960 0.001 0.000 0.302 6 G C -1.102 173.859 174.900 0.103 0.000 1.301 6 G CA -0.618 44.568 45.100 0.144 0.000 0.965 6 G HN 0.471 nan 8.290 nan 0.000 0.480 7 I N 1.320 121.895 120.570 0.007 0.000 2.447 7 I HA 0.349 4.519 4.170 0.001 0.000 0.287 7 I C -0.644 175.386 176.117 -0.146 0.000 1.023 7 I CA -0.593 60.628 61.300 -0.132 0.000 1.083 7 I CB 2.225 40.149 38.000 -0.127 0.000 1.245 7 I HN 0.200 nan 8.210 nan 0.000 0.434 8 I N 6.946 127.400 120.570 -0.193 0.000 2.307 8 I HA 0.173 4.344 4.170 0.001 0.000 0.289 8 I C -0.403 175.603 176.117 -0.186 0.000 1.021 8 I CA -0.686 60.513 61.300 -0.167 0.000 1.224 8 I CB 1.453 39.345 38.000 -0.179 0.000 1.376 8 I HN 0.347 nan 8.210 nan 0.000 0.470 9 L N 7.903 129.039 121.223 -0.145 0.000 2.356 9 L HA 0.401 4.741 4.340 0.001 0.000 0.282 9 L C 0.701 177.515 176.870 -0.095 0.000 1.132 9 L CA 0.276 55.037 54.840 -0.132 0.000 0.923 9 L CB 0.527 42.509 42.059 -0.130 0.000 1.278 9 L HN 0.651 nan 8.230 nan 0.000 0.436 10 A N 4.102 126.847 122.820 -0.126 0.000 3.003 10 A HA 0.684 5.004 4.320 0.001 0.000 0.301 10 A C 0.776 178.394 177.584 0.056 0.000 1.280 10 A CA 0.081 52.061 52.037 -0.094 0.000 0.973 10 A CB -0.695 18.067 19.000 -0.396 0.000 1.110 10 A HN 0.727 nan 8.150 nan 0.000 0.590 11 G N -0.726 108.099 108.800 0.041 0.000 2.543 11 G HA2 0.657 4.617 3.960 0.001 0.000 0.267 11 G HA3 0.657 4.617 3.960 0.001 0.000 0.267 11 G C 0.511 175.456 174.900 0.074 0.000 1.406 11 G CA -0.159 44.985 45.100 0.074 0.000 1.048 11 G HN 1.710 nan 8.290 nan 0.000 0.548 12 G N -2.398 106.434 108.800 0.054 0.000 2.675 12 G HA2 0.239 4.199 3.960 0.001 0.000 0.686 12 G HA3 0.239 4.199 3.960 0.001 0.000 0.686 12 G C 0.649 175.578 174.900 0.049 0.000 1.215 12 G CA 0.644 45.767 45.100 0.037 0.000 0.777 12 G HN 1.657 nan 8.290 nan 0.000 0.638 13 S N -0.060 115.654 115.700 0.024 0.000 2.503 13 S HA 0.409 4.879 4.470 0.001 0.000 0.217 13 S C 2.203 176.812 174.600 0.014 0.000 0.999 13 S CA 1.237 59.466 58.200 0.047 0.000 0.914 13 S CB 0.467 63.694 63.200 0.046 0.000 0.782 13 S HN 2.850 nan 8.310 nan 0.000 0.520 14 G N 2.014 110.775 108.800 -0.065 0.000 2.198 14 G HA2 -0.354 3.606 3.960 0.001 0.000 0.260 14 G HA3 -0.354 3.606 3.960 0.001 0.000 0.260 14 G C 0.844 175.479 174.900 -0.440 0.000 1.025 14 G CA 0.968 45.991 45.100 -0.128 0.000 0.769 14 G HN 0.864 nan 8.290 nan 0.000 0.507 15 T N 0.672 114.856 114.554 -0.617 0.000 2.685 15 T HA -0.259 4.091 4.350 0.001 0.000 0.268 15 T C 1.743 175.969 174.700 -0.789 0.000 1.034 15 T CA -0.113 61.295 62.100 -1.154 0.000 1.149 15 T CB -0.163 68.396 68.868 -0.515 0.000 0.860 15 T HN -0.144 nan 8.240 nan 0.000 0.449 16 R N 0.278 120.542 120.500 -0.394 0.000 2.159 16 R HA 0.019 4.360 4.340 0.001 0.000 0.237 16 R C 1.794 177.948 176.300 -0.244 0.000 1.131 16 R CA 0.335 56.284 56.100 -0.252 0.000 0.982 16 R CB -0.035 30.154 30.300 -0.186 0.000 0.868 16 R HN 0.429 nan 8.270 nan 0.000 0.453 17 L N 0.352 121.437 121.223 -0.231 0.000 2.700 17 L HA 0.157 4.497 4.340 0.001 0.000 0.234 17 L C -0.259 176.734 176.870 0.205 0.000 1.156 17 L CA -0.609 54.144 54.840 -0.145 0.000 0.946 17 L CB 0.074 42.093 42.059 -0.067 0.000 1.216 17 L HN 0.036 nan 8.230 nan 0.000 0.493 18 Y N 2.193 122.546 120.300 0.087 0.000 2.683 18 Y HA 0.030 4.580 4.550 0.001 0.000 0.340 18 Y C -0.631 175.380 175.900 0.185 0.000 1.245 18 Y CA -3.288 54.881 58.100 0.114 0.000 1.485 18 Y CB -0.359 38.136 38.460 0.059 0.000 1.328 18 Y HN -0.262 nan 8.280 nan 0.000 0.603 19 P HA 0.047 nan 4.420 nan 0.000 0.257 19 P C 0.711 178.093 177.300 0.137 0.000 1.325 19 P CA 0.561 63.744 63.100 0.139 0.000 0.850 19 P CB 0.093 31.797 31.700 0.007 0.000 1.324 20 V N 1.372 121.422 119.914 0.228 0.000 2.307 20 V HA -0.164 3.956 4.120 0.001 0.000 0.245 20 V C 2.339 178.539 176.094 0.177 0.000 1.045 20 V CA 2.803 65.205 62.300 0.170 0.000 1.024 20 V CB -1.553 30.411 31.823 0.236 0.000 0.651 20 V HN 0.314 nan 8.190 nan 0.000 0.449 21 T N -2.640 112.078 114.554 0.272 0.000 3.194 21 T HA 0.031 4.381 4.350 0.001 0.000 0.251 21 T C 1.396 176.266 174.700 0.283 0.000 1.132 21 T CA 0.583 62.832 62.100 0.248 0.000 1.028 21 T CB -0.156 68.843 68.868 0.218 0.000 0.976 21 T HN 0.336 nan 8.240 nan 0.000 0.535 22 M N 0.533 120.229 119.600 0.161 0.000 2.435 22 M HA 0.361 4.842 4.480 0.001 0.000 0.265 22 M C 2.276 178.549 176.300 -0.045 0.000 1.104 22 M CA 0.829 56.073 55.300 -0.093 0.000 1.140 22 M CB -0.026 32.353 32.600 -0.368 0.000 1.372 22 M HN 0.403 nan 8.290 nan 0.000 0.456 23 A N -0.819 121.996 122.820 -0.007 0.000 1.901 23 A HA 0.290 4.611 4.320 0.001 0.000 0.210 23 A C 0.680 178.258 177.584 -0.011 0.000 1.208 23 A CA 0.381 52.407 52.037 -0.018 0.000 0.644 23 A CB 0.230 19.220 19.000 -0.016 0.000 0.863 23 A HN 0.238 nan 8.150 nan 0.000 0.454 24 V N 0.273 120.195 119.914 0.013 0.000 3.001 24 V HA 0.472 4.592 4.120 0.001 0.000 0.314 24 V C 0.193 176.303 176.094 0.027 0.000 1.099 24 V CA -0.467 61.832 62.300 -0.003 0.000 0.989 24 V CB 1.859 33.681 31.823 -0.000 0.000 1.040 24 V HN 0.493 nan 8.190 nan 0.000 0.434 25 S N 1.348 117.044 115.700 -0.007 0.000 2.580 25 S HA 0.159 4.630 4.470 0.001 0.000 0.274 25 S C 0.879 175.538 174.600 0.099 0.000 1.329 25 S CA 0.081 58.307 58.200 0.043 0.000 1.036 25 S CB 1.208 64.401 63.200 -0.012 0.000 0.919 25 S HN 0.825 nan 8.310 nan 0.000 0.515 26 Q N 1.059 120.933 119.800 0.124 0.000 2.045 26 Q HA -0.267 4.073 4.340 0.001 0.000 0.206 26 Q C 1.643 177.742 176.000 0.166 0.000 0.991 26 Q CA 2.153 58.030 55.803 0.123 0.000 0.851 26 Q CB -0.354 28.439 28.738 0.092 0.000 0.911 26 Q HN 0.896 nan 8.270 nan 0.000 0.418 27 Q N -0.012 119.935 119.800 0.245 0.000 2.508 27 Q HA -0.025 4.316 4.340 0.001 0.000 0.214 27 Q C 1.380 177.609 176.000 0.382 0.000 0.979 27 Q CA 0.782 56.772 55.803 0.311 0.000 0.911 27 Q CB 0.074 29.017 28.738 0.341 0.000 0.969 27 Q HN 0.404 nan 8.270 nan 0.000 0.504 28 L N -0.648 120.744 121.223 0.282 0.000 2.616 28 L HA 0.210 4.550 4.340 0.001 0.000 0.229 28 L C -0.076 176.859 176.870 0.107 0.000 1.110 28 L CA -0.275 54.676 54.840 0.186 0.000 0.884 28 L CB 0.340 42.404 42.059 0.009 0.000 1.115 28 L HN 0.182 nan 8.230 nan 0.000 0.481 29 L N 2.650 123.940 121.223 0.113 0.000 2.525 29 L HA 0.069 4.409 4.340 0.001 0.000 0.278 29 L C -1.865 175.061 176.870 0.092 0.000 1.218 29 L CA -1.344 53.549 54.840 0.088 0.000 0.878 29 L CB -0.056 42.060 42.059 0.095 0.000 1.127 29 L HN -0.125 nan 8.230 nan 0.000 0.492 30 P HA 0.077 nan 4.420 nan 0.000 0.276 30 P C -0.670 176.705 177.300 0.124 0.000 1.243 30 P CA -0.177 62.967 63.100 0.073 0.000 0.768 30 P CB 0.935 32.651 31.700 0.027 0.000 0.856 31 I N 6.316 127.009 120.570 0.205 0.000 2.317 31 I HA 0.071 4.241 4.170 0.001 0.000 0.286 31 I C 1.122 177.446 176.117 0.346 0.000 1.119 31 I CA -0.194 61.227 61.300 0.201 0.000 1.228 31 I CB -1.493 36.515 38.000 0.013 0.000 1.476 31 I HN 0.564 nan 8.210 nan 0.000 0.514 32 Y N 4.910 125.270 120.300 0.099 0.000 2.801 32 Y HA -0.466 4.084 4.550 0.001 0.000 0.472 32 Y C 1.221 177.169 175.900 0.081 0.000 1.151 32 Y CA 2.230 60.380 58.100 0.084 0.000 2.731 32 Y CB -0.913 37.600 38.460 0.089 0.000 1.146 32 Y HN 0.587 nan 8.280 nan 0.000 0.611 33 D N 1.858 122.119 120.400 -0.232 0.000 2.407 33 D HA 0.191 4.831 4.640 0.001 0.000 0.208 33 D C 0.205 176.466 176.300 -0.064 0.000 1.083 33 D CA 0.787 54.585 54.000 -0.337 0.000 0.844 33 D CB 0.186 40.731 40.800 -0.426 0.000 0.967 33 D HN 0.703 nan 8.370 nan 0.000 0.506 34 K N -0.388 120.007 120.400 -0.008 0.000 2.509 34 K HA 0.544 4.864 4.320 0.001 0.000 0.266 34 K C -3.285 173.219 176.600 -0.160 0.000 0.987 34 K CA -1.891 54.278 56.287 -0.198 0.000 0.868 34 K CB 2.052 34.426 32.500 -0.210 0.000 1.421 34 K HN -0.310 nan 8.250 nan 0.000 0.444 35 P HA -0.003 nan 4.420 nan 0.000 0.275 35 P C 0.662 178.043 177.300 0.134 0.000 1.227 35 P CA -0.341 62.696 63.100 -0.105 0.000 0.781 35 P CB 0.877 32.502 31.700 -0.126 0.000 0.906 36 M N 3.070 122.827 119.600 0.262 0.000 2.151 36 M HA -0.221 4.259 4.480 0.001 0.000 0.256 36 M C 1.706 178.257 176.300 0.420 0.000 1.072 36 M CA 2.079 57.603 55.300 0.373 0.000 1.090 36 M CB -0.549 32.187 32.600 0.227 0.000 1.294 36 M HN 0.253 nan 8.290 nan 0.000 0.415 37 I N 0.105 120.873 120.570 0.330 0.000 2.290 37 I HA -0.352 3.819 4.170 0.001 0.000 0.253 37 I C 2.001 178.317 176.117 0.332 0.000 1.112 37 I CA 1.865 63.322 61.300 0.263 0.000 1.377 37 I CB -1.042 37.091 38.000 0.222 0.000 1.060 37 I HN 0.383 nan 8.210 nan 0.000 0.428 38 Y N -0.044 120.335 120.300 0.131 0.000 2.315 38 Y HA -0.262 4.288 4.550 0.001 0.000 0.288 38 Y C 2.394 178.229 175.900 -0.108 0.000 1.154 38 Y CA 1.345 59.435 58.100 -0.017 0.000 1.229 38 Y CB -1.050 37.328 38.460 -0.137 0.000 0.980 38 Y HN 0.256 nan 8.280 nan 0.000 0.540 39 Y N -0.067 120.371 120.300 0.229 0.000 2.130 39 Y HA -0.136 4.415 4.550 0.001 0.000 0.287 39 Y C 0.039 175.976 175.900 0.062 0.000 1.124 39 Y CA 1.341 59.528 58.100 0.145 0.000 1.118 39 Y CB -2.073 36.471 38.460 0.139 0.000 0.994 39 Y HN 0.039 nan 8.280 nan 0.000 0.497 40 P HA -0.195 nan 4.420 nan 0.000 0.215 40 P C 1.863 179.166 177.300 0.006 0.000 1.153 40 P CA 1.378 64.489 63.100 0.017 0.000 0.853 40 P CB -0.098 31.592 31.700 -0.018 0.000 0.788 41 L N 0.409 121.649 121.223 0.027 0.000 2.079 41 L HA -0.135 4.205 4.340 0.001 0.000 0.210 41 L C 2.273 179.144 176.870 0.001 0.000 1.081 41 L CA 2.115 56.958 54.840 0.005 0.000 0.752 41 L CB -1.588 40.475 42.059 0.006 0.000 0.896 41 L HN -0.149 nan 8.230 nan 0.000 0.433 42 S N -1.028 114.667 115.700 -0.008 0.000 2.382 42 S HA -0.160 4.310 4.470 0.001 0.000 0.228 42 S C 1.774 176.396 174.600 0.037 0.000 1.027 42 S CA 1.580 59.773 58.200 -0.011 0.000 0.991 42 S CB -0.554 62.636 63.200 -0.017 0.000 0.823 42 S HN 0.629 nan 8.310 nan 0.000 0.469 43 T N 2.844 117.422 114.554 0.041 0.000 2.777 43 T HA 0.074 4.424 4.350 0.001 0.000 0.266 43 T C 1.748 176.481 174.700 0.055 0.000 1.040 43 T CA 0.840 62.964 62.100 0.039 0.000 1.141 43 T CB -0.376 68.473 68.868 -0.032 0.000 0.868 43 T HN 0.246 nan 8.240 nan 0.000 0.444 44 L N 0.243 121.487 121.223 0.034 0.000 2.046 44 L HA -0.106 4.234 4.340 0.001 0.000 0.208 44 L C 2.694 179.637 176.870 0.122 0.000 1.077 44 L CA 1.391 56.265 54.840 0.057 0.000 0.747 44 L CB -0.531 41.539 42.059 0.018 0.000 0.896 44 L HN 0.327 nan 8.230 nan 0.000 0.432 45 M N -0.582 119.100 119.600 0.137 0.000 2.086 45 M HA -0.245 4.236 4.480 0.001 0.000 0.261 45 M C 2.277 178.721 176.300 0.241 0.000 1.067 45 M CA 1.790 57.249 55.300 0.266 0.000 1.116 45 M CB -0.454 32.298 32.600 0.253 0.000 1.348 45 M HN 0.199 nan 8.290 nan 0.000 0.407 46 L N -0.131 121.164 121.223 0.119 0.000 2.261 46 L HA -0.169 4.172 4.340 0.001 0.000 0.216 46 L C 2.500 179.435 176.870 0.108 0.000 1.114 46 L CA 0.811 55.696 54.840 0.075 0.000 0.777 46 L CB -0.732 41.357 42.059 0.050 0.000 0.910 46 L HN 0.314 nan 8.230 nan 0.000 0.440 47 A N -0.825 122.086 122.820 0.151 0.000 2.238 47 A HA 0.289 4.609 4.320 0.001 0.000 0.208 47 A C 1.879 179.572 177.584 0.181 0.000 1.177 47 A CA 0.827 52.968 52.037 0.174 0.000 0.804 47 A CB -0.304 18.860 19.000 0.273 0.000 0.823 47 A HN 0.516 nan 8.150 nan 0.000 0.482 48 G N -0.848 108.090 108.800 0.230 0.000 2.217 48 G HA2 -0.227 3.733 3.960 0.001 0.000 0.246 48 G HA3 -0.227 3.733 3.960 0.001 0.000 0.246 48 G C 0.216 175.206 174.900 0.150 0.000 0.990 48 G CA 0.077 45.333 45.100 0.261 0.000 0.627 48 G HN 0.475 nan 8.290 nan 0.000 0.522 49 I N 1.523 122.171 120.570 0.130 0.000 2.662 49 I HA 0.177 4.347 4.170 0.001 0.000 0.285 49 I C 1.726 177.822 176.117 -0.034 0.000 1.161 49 I CA 0.278 61.611 61.300 0.055 0.000 1.415 49 I CB 0.602 38.652 38.000 0.083 0.000 1.385 49 I HN 0.149 nan 8.210 nan 0.000 0.552 50 R N 3.132 123.554 120.500 -0.129 0.000 2.394 50 R HA 0.143 4.483 4.340 0.001 0.000 0.220 50 R C -0.286 175.972 176.300 -0.071 0.000 0.887 50 R CA -0.133 55.838 56.100 -0.216 0.000 1.034 50 R CB 0.236 30.265 30.300 -0.451 0.000 1.179 50 R HN 0.542 nan 8.270 nan 0.000 0.561 51 D N 1.114 121.512 120.400 -0.002 0.000 2.396 51 D HA 0.350 4.991 4.640 0.001 0.000 0.225 51 D C -0.940 175.497 176.300 0.229 0.000 1.121 51 D CA -0.049 54.007 54.000 0.094 0.000 0.853 51 D CB 0.663 41.502 40.800 0.065 0.000 1.043 51 D HN -0.056 nan 8.370 nan 0.000 0.500 52 I N 2.932 123.584 120.570 0.137 0.000 2.646 52 I HA 0.361 4.531 4.170 0.001 0.000 0.299 52 I C -1.111 174.810 176.117 -0.328 0.000 1.036 52 I CA -1.198 60.100 61.300 -0.003 0.000 1.074 52 I CB 2.009 39.968 38.000 -0.069 0.000 1.258 52 I HN 0.199 nan 8.210 nan 0.000 0.430 53 L N 6.941 127.770 121.223 -0.657 0.000 2.319 53 L HA 0.539 4.879 4.340 0.001 0.000 0.281 53 L C -0.906 175.626 176.870 -0.563 0.000 1.005 53 L CA -0.247 54.053 54.840 -0.899 0.000 0.828 53 L CB 0.874 41.981 42.059 -1.588 0.000 1.227 53 L HN 0.315 nan 8.230 nan 0.000 0.415 54 I N 6.696 126.931 120.570 -0.558 0.000 2.325 54 I HA 0.272 4.442 4.170 0.001 0.000 0.291 54 I C -0.041 175.942 176.117 -0.224 0.000 1.019 54 I CA -0.127 60.934 61.300 -0.399 0.000 1.302 54 I CB 1.042 38.786 38.000 -0.426 0.000 1.401 54 I HN 0.553 nan 8.210 nan 0.000 0.485 55 I N 5.475 125.934 120.570 -0.186 0.000 2.330 55 I HA 0.278 4.448 4.170 0.001 0.000 0.289 55 I C 0.384 176.482 176.117 -0.031 0.000 1.001 55 I CA 0.053 61.295 61.300 -0.096 0.000 1.193 55 I CB 1.625 39.545 38.000 -0.133 0.000 1.345 55 I HN 0.544 nan 8.210 nan 0.000 0.461 56 S N 3.458 119.203 115.700 0.075 0.000 2.740 56 S HA 0.584 5.054 4.470 0.001 0.000 0.300 56 S C -0.159 174.519 174.600 0.130 0.000 1.147 56 S CA -0.506 57.792 58.200 0.164 0.000 0.871 56 S CB 1.728 65.181 63.200 0.421 0.000 1.173 56 S HN 0.693 nan 8.310 nan 0.000 0.510 57 T N 0.725 115.363 114.554 0.141 0.000 2.860 57 T HA 0.339 4.689 4.350 0.001 0.000 0.299 57 T C -2.067 172.676 174.700 0.072 0.000 1.045 57 T CA -0.898 61.253 62.100 0.086 0.000 1.071 57 T CB 0.322 69.236 68.868 0.077 0.000 0.985 57 T HN 0.321 nan 8.240 nan 0.000 0.537 58 P HA -0.123 nan 4.420 nan 0.000 0.216 58 P C 1.753 179.064 177.300 0.019 0.000 1.150 58 P CA 1.298 64.415 63.100 0.030 0.000 0.843 58 P CB 0.061 31.773 31.700 0.020 0.000 0.787 59 Q N -1.113 118.697 119.800 0.017 0.000 2.083 59 Q HA -0.129 4.211 4.340 0.001 0.000 0.198 59 Q C 1.484 177.467 176.000 -0.029 0.000 0.969 59 Q CA 1.187 56.988 55.803 -0.004 0.000 0.838 59 Q CB -0.291 28.448 28.738 0.002 0.000 0.900 59 Q HN 0.317 nan 8.270 nan 0.000 0.436 60 D N -0.569 119.824 120.400 -0.013 0.000 2.240 60 D HA -0.032 4.609 4.640 0.001 0.000 0.206 60 D C 1.754 178.016 176.300 -0.063 0.000 0.963 60 D CA 0.750 54.692 54.000 -0.097 0.000 0.863 60 D CB -0.124 40.638 40.800 -0.064 0.000 0.973 60 D HN 0.098 nan 8.370 nan 0.000 0.501 61 T N 2.374 117.000 114.554 0.121 0.000 2.594 61 T HA -0.163 4.188 4.350 0.001 0.000 0.266 61 T C -0.805 173.920 174.700 0.042 0.000 1.070 61 T CA 2.126 64.353 62.100 0.212 0.000 1.166 61 T CB -1.222 67.730 68.868 0.140 0.000 0.862 61 T HN 0.252 nan 8.240 nan 0.000 0.436 62 P HA -0.108 nan 4.420 nan 0.000 0.216 62 P C 1.389 178.599 177.300 -0.149 0.000 1.150 62 P CA 1.225 64.249 63.100 -0.126 0.000 0.837 62 P CB -0.057 31.585 31.700 -0.096 0.000 0.786 63 R N -0.701 119.683 120.500 -0.194 0.000 2.120 63 R HA -0.040 4.301 4.340 0.001 0.000 0.234 63 R C 2.454 178.621 176.300 -0.222 0.000 1.123 63 R CA 1.058 57.006 56.100 -0.254 0.000 0.975 63 R CB -1.615 28.457 30.300 -0.380 0.000 0.866 63 R HN 0.361 nan 8.270 nan 0.000 0.446 64 F N 1.269 121.209 119.950 -0.017 0.000 2.206 64 F HA -0.136 4.391 4.527 0.001 0.000 0.298 64 F C 2.617 178.394 175.800 -0.039 0.000 1.090 64 F CA 0.876 58.908 58.000 0.054 0.000 1.323 64 F CB -0.149 38.960 39.000 0.182 0.000 1.028 64 F HN 0.072 nan 8.300 nan 0.000 0.492 65 Q N 0.158 119.856 119.800 -0.170 0.000 2.050 65 Q HA -0.302 4.039 4.340 0.001 0.000 0.202 65 Q C 2.210 178.126 176.000 -0.140 0.000 0.980 65 Q CA 1.812 57.367 55.803 -0.414 0.000 0.840 65 Q CB -0.485 27.899 28.738 -0.591 0.000 0.898 65 Q HN 0.504 nan 8.270 nan 0.000 0.424 66 Q N 0.688 120.423 119.800 -0.107 0.000 2.181 66 Q HA -0.214 4.126 4.340 0.001 0.000 0.205 66 Q C 2.056 178.043 176.000 -0.021 0.000 0.980 66 Q CA 1.164 56.927 55.803 -0.067 0.000 0.862 66 Q CB -0.035 28.661 28.738 -0.069 0.000 0.905 66 Q HN 0.346 nan 8.270 nan 0.000 0.429 67 L N -0.172 121.072 121.223 0.034 0.000 2.044 67 L HA -0.035 4.305 4.340 0.001 0.000 0.205 67 L C 1.698 178.636 176.870 0.113 0.000 1.075 67 L CA 1.697 56.604 54.840 0.111 0.000 0.747 67 L CB -0.141 42.049 42.059 0.218 0.000 0.903 67 L HN 0.315 nan 8.230 nan 0.000 0.435 68 L N -1.339 119.956 121.223 0.120 0.000 2.537 68 L HA 0.478 4.819 4.340 0.001 0.000 0.224 68 L C 1.444 178.273 176.870 -0.068 0.000 1.065 68 L CA 0.194 55.042 54.840 0.014 0.000 0.860 68 L CB -0.680 41.496 42.059 0.195 0.000 1.086 68 L HN 0.446 nan 8.230 nan 0.000 0.482 69 G N 2.064 110.876 108.800 0.019 0.000 2.569 69 G HA2 -0.381 3.580 3.960 0.001 0.000 0.259 69 G HA3 -0.381 3.580 3.960 0.001 0.000 0.259 69 G C 0.184 175.156 174.900 0.121 0.000 1.263 69 G CA 0.376 45.476 45.100 -0.000 0.000 0.928 69 G HN 0.488 nan 8.290 nan 0.000 0.572 70 D N 0.559 120.991 120.400 0.052 0.000 2.363 70 D HA 0.349 4.990 4.640 0.001 0.000 0.226 70 D C 1.969 178.273 176.300 0.006 0.000 1.020 70 D CA 1.376 55.423 54.000 0.079 0.000 0.892 70 D CB -0.524 40.303 40.800 0.045 0.000 0.900 70 D HN 2.218 nan 8.370 nan 0.000 0.531 71 G N 0.441 109.194 108.800 -0.079 0.000 2.220 71 G HA2 -0.425 3.535 3.960 0.001 0.000 0.269 71 G HA3 -0.425 3.535 3.960 0.001 0.000 0.269 71 G C 1.343 176.188 174.900 -0.092 0.000 0.977 71 G CA 1.290 46.306 45.100 -0.141 0.000 0.634 71 G HN 0.751 nan 8.290 nan 0.000 0.539 72 S N 0.732 116.396 115.700 -0.060 0.000 2.423 72 S HA -0.294 4.177 4.470 0.001 0.000 0.238 72 S C 2.196 176.785 174.600 -0.018 0.000 1.028 72 S CA 2.057 60.246 58.200 -0.018 0.000 1.000 72 S CB -0.409 62.783 63.200 -0.014 0.000 0.797 72 S HN 1.055 nan 8.310 nan 0.000 0.487 73 Q N -0.098 119.627 119.800 -0.124 0.000 2.226 73 Q HA -0.116 4.225 4.340 0.001 0.000 0.204 73 Q C 0.857 176.894 176.000 0.060 0.000 0.975 73 Q CA 1.046 56.776 55.803 -0.122 0.000 0.866 73 Q CB -0.574 27.973 28.738 -0.320 0.000 0.915 73 Q HN 0.834 nan 8.270 nan 0.000 0.440 74 W N 0.575 121.923 121.300 0.079 0.000 3.102 74 W HA 0.492 5.152 4.660 0.000 0.000 0.401 74 W C 0.644 177.256 176.519 0.155 0.000 1.070 74 W CA -0.205 57.211 57.345 0.118 0.000 1.921 74 W CB -0.119 29.402 29.460 0.100 0.000 1.118 74 W HN 0.416 nan 8.180 nan 0.000 0.647 75 G N 1.394 110.357 108.800 0.271 0.000 2.176 75 G HA2 -0.280 3.680 3.960 0.001 0.000 0.252 75 G HA3 -0.280 3.680 3.960 0.001 0.000 0.252 75 G C -0.271 174.665 174.900 0.061 0.000 1.024 75 G CA 0.116 45.320 45.100 0.174 0.000 0.755 75 G HN 0.200 nan 8.290 nan 0.000 0.507 76 L N -0.732 120.547 121.223 0.092 0.000 2.341 76 L HA 0.571 4.911 4.340 0.001 0.000 0.267 76 L C -0.009 176.872 176.870 0.018 0.000 1.009 76 L CA -1.233 53.627 54.840 0.033 0.000 0.819 76 L CB 1.917 44.052 42.059 0.128 0.000 1.323 76 L HN 0.082 nan 8.230 nan 0.000 0.425 77 N N 2.929 121.630 118.700 0.002 0.000 2.609 77 N HA 0.372 5.113 4.740 0.001 0.000 0.234 77 N C -1.379 174.130 175.510 -0.001 0.000 1.001 77 N CA -0.304 52.754 53.050 0.014 0.000 0.926 77 N CB 0.711 39.215 38.487 0.028 0.000 1.130 77 N HN 0.533 nan 8.380 nan 0.000 0.510 78 L N 2.730 123.930 121.223 -0.039 0.000 2.264 78 L HA 0.364 4.705 4.340 0.001 0.000 0.289 78 L C 0.464 177.202 176.870 -0.220 0.000 1.044 78 L CA -0.415 54.323 54.840 -0.171 0.000 0.807 78 L CB 1.342 43.300 42.059 -0.167 0.000 1.192 78 L HN 0.289 nan 8.230 nan 0.000 0.425 79 Q N 2.350 121.932 119.800 -0.363 0.000 2.351 79 Q HA 0.567 4.907 4.340 0.001 0.000 0.273 79 Q C -1.711 173.964 176.000 -0.541 0.000 1.077 79 Q CA -0.820 54.833 55.803 -0.251 0.000 0.843 79 Q CB 2.836 31.503 28.738 -0.117 0.000 1.367 79 Q HN 0.358 nan 8.270 nan 0.000 0.449 80 Y N -0.070 120.185 120.300 -0.075 0.000 2.425 80 Y HA 0.491 5.041 4.550 0.001 0.000 0.344 80 Y C -0.223 175.640 175.900 -0.062 0.000 0.969 80 Y CA -0.896 57.162 58.100 -0.071 0.000 1.052 80 Y CB 1.722 40.172 38.460 -0.018 0.000 1.215 80 Y HN 0.175 nan 8.280 nan 0.000 0.451 81 K N 1.814 122.250 120.400 0.060 0.000 2.426 81 K HA 0.634 4.954 4.320 0.001 0.000 0.251 81 K C -1.544 175.081 176.600 0.042 0.000 0.941 81 K CA -0.910 55.392 56.287 0.025 0.000 0.808 81 K CB 2.923 35.398 32.500 -0.041 0.000 1.265 81 K HN 0.450 nan 8.250 nan 0.000 0.432 82 V N 2.824 122.761 119.914 0.038 0.000 2.370 82 V HA 0.221 4.341 4.120 0.001 0.000 0.279 82 V C 0.161 176.267 176.094 0.020 0.000 1.029 82 V CA -0.629 61.695 62.300 0.040 0.000 0.870 82 V CB 1.357 33.203 31.823 0.038 0.000 0.984 82 V HN 0.631 nan 8.190 nan 0.000 0.451 83 Q N 7.037 126.848 119.800 0.019 0.000 2.360 83 Q HA 0.291 4.632 4.340 0.001 0.000 0.254 83 Q C -1.909 174.099 176.000 0.014 0.000 0.975 83 Q CA -1.662 54.144 55.803 0.005 0.000 0.912 83 Q CB 1.819 30.552 28.738 -0.009 0.000 1.212 83 Q HN 0.452 nan 8.270 nan 0.000 0.452 84 P HA -0.096 nan 4.420 nan 0.000 0.218 84 P C -0.362 176.945 177.300 0.012 0.000 1.148 84 P CA 0.841 63.948 63.100 0.012 0.000 0.822 84 P CB 0.363 32.068 31.700 0.008 0.000 0.784 85 S N -2.088 113.616 115.700 0.006 0.000 2.533 85 S HA 0.385 4.855 4.470 0.001 0.000 0.271 85 S C -2.876 171.722 174.600 -0.002 0.000 1.143 85 S CA -1.722 56.481 58.200 0.005 0.000 0.891 85 S CB 1.181 64.383 63.200 0.003 0.000 1.105 85 S HN -0.194 nan 8.310 nan 0.000 0.468 86 P HA 0.203 nan 4.420 nan 0.000 0.232 86 P C -0.259 177.033 177.300 -0.013 0.000 1.738 86 P CA -0.077 63.017 63.100 -0.009 0.000 0.948 86 P CB -0.413 31.285 31.700 -0.004 0.000 1.943 87 D N 0.610 121.001 120.400 -0.015 0.000 2.384 87 D HA 0.059 4.700 4.640 0.001 0.000 0.222 87 D C 1.408 177.697 176.300 -0.019 0.000 0.976 87 D CA 1.225 55.216 54.000 -0.015 0.000 0.915 87 D CB -0.004 40.788 40.800 -0.013 0.000 0.896 87 D HN 0.435 nan 8.370 nan 0.000 0.523 88 G N -1.105 107.679 108.800 -0.027 0.000 2.317 88 G HA2 -0.086 3.875 3.960 0.001 0.000 0.445 88 G HA3 -0.086 3.875 3.960 0.001 0.000 0.445 88 G C 0.350 175.214 174.900 -0.061 0.000 1.486 88 G CA -0.709 44.373 45.100 -0.031 0.000 0.991 88 G HN 0.069 nan 8.290 nan 0.000 0.660 89 L N 0.776 121.960 121.223 -0.065 0.000 2.042 89 L HA -0.109 4.231 4.340 0.001 0.000 0.210 89 L C 3.291 180.046 176.870 -0.191 0.000 1.076 89 L CA 2.295 57.056 54.840 -0.132 0.000 0.749 89 L CB -0.755 41.223 42.059 -0.134 0.000 0.893 89 L HN 0.879 nan 8.230 nan 0.000 0.432 90 A N -0.490 122.283 122.820 -0.079 0.000 2.024 90 A HA -0.276 4.044 4.320 0.001 0.000 0.220 90 A C 2.237 179.815 177.584 -0.009 0.000 1.164 90 A CA 1.633 53.689 52.037 0.032 0.000 0.643 90 A CB -0.541 18.493 19.000 0.056 0.000 0.806 90 A HN 0.506 nan 8.150 nan 0.000 0.451 91 Q N -0.617 119.138 119.800 -0.075 0.000 2.291 91 Q HA -0.063 4.277 4.340 0.001 0.000 0.206 91 Q C 1.969 177.881 176.000 -0.146 0.000 0.976 91 Q CA 0.978 56.740 55.803 -0.068 0.000 0.875 91 Q CB -0.336 28.368 28.738 -0.056 0.000 0.927 91 Q HN 0.659 nan 8.270 nan 0.000 0.450 92 A N -0.358 122.269 122.820 -0.321 0.000 2.131 92 A HA -0.148 4.172 4.320 0.001 0.000 0.220 92 A C 1.334 178.633 177.584 -0.475 0.000 1.158 92 A CA 0.967 52.735 52.037 -0.449 0.000 0.665 92 A CB -0.563 18.057 19.000 -0.634 0.000 0.795 92 A HN 0.511 nan 8.150 nan 0.000 0.460 93 F N -0.982 118.949 119.950 -0.033 0.000 2.530 93 F HA 0.183 4.711 4.527 0.001 0.000 0.292 93 F C 1.951 177.748 175.800 -0.005 0.000 1.109 93 F CA 0.252 58.245 58.000 -0.011 0.000 1.450 93 F CB -0.047 38.927 39.000 -0.045 0.000 1.114 93 F HN 0.098 nan 8.300 nan 0.000 0.560 94 I N 0.127 120.765 120.570 0.113 0.000 2.286 94 I HA -0.216 3.954 4.170 0.001 0.000 0.245 94 I C 2.044 178.186 176.117 0.041 0.000 1.104 94 I CA 0.799 62.138 61.300 0.065 0.000 1.397 94 I CB -0.289 37.730 38.000 0.033 0.000 1.072 94 I HN 0.072 nan 8.210 nan 0.000 0.417 95 I N 0.910 121.484 120.570 0.007 0.000 2.546 95 I HA -0.079 4.092 4.170 0.001 0.000 0.255 95 I C 2.027 178.153 176.117 0.015 0.000 1.163 95 I CA 1.195 62.491 61.300 -0.006 0.000 1.457 95 I CB -1.557 36.416 38.000 -0.046 0.000 1.092 95 I HN 0.215 nan 8.210 nan 0.000 0.434 96 G N 0.256 109.084 108.800 0.047 0.000 3.805 96 G HA2 0.064 4.024 3.960 0.001 0.000 0.290 96 G HA3 0.064 4.024 3.960 0.001 0.000 0.290 96 G C 1.190 176.229 174.900 0.232 0.000 1.077 96 G CA -0.243 44.938 45.100 0.135 0.000 0.852 96 G HN 0.331 nan 8.290 nan 0.000 0.531 97 E N 0.608 120.894 120.200 0.143 0.000 2.012 97 E HA -0.194 4.157 4.350 0.001 0.000 0.197 97 E C 1.955 178.607 176.600 0.086 0.000 1.007 97 E CA 1.184 57.646 56.400 0.103 0.000 0.816 97 E CB -0.087 29.646 29.700 0.055 0.000 0.762 97 E HN 0.494 nan 8.360 nan 0.000 0.451 98 E N -0.522 119.730 120.200 0.087 0.000 2.160 98 E HA -0.212 4.138 4.350 0.001 0.000 0.195 98 E C 1.924 178.586 176.600 0.103 0.000 0.991 98 E CA 1.016 57.458 56.400 0.071 0.000 0.810 98 E CB -0.197 29.547 29.700 0.074 0.000 0.742 98 E HN 0.299 nan 8.360 nan 0.000 0.466 99 F N 1.020 120.976 119.950 0.011 0.000 2.113 99 F HA -0.124 4.403 4.527 0.001 0.000 0.297 99 F C 1.970 177.783 175.800 0.022 0.000 1.103 99 F CA 1.299 59.306 58.000 0.012 0.000 1.248 99 F CB -0.265 38.737 39.000 0.003 0.000 0.999 99 F HN -0.058 nan 8.300 nan 0.000 0.475 100 I N 0.142 120.699 120.570 -0.021 0.000 2.142 100 I HA -0.067 4.103 4.170 0.001 0.000 0.240 100 I C 1.944 177.975 176.117 -0.143 0.000 1.078 100 I CA 1.082 62.312 61.300 -0.116 0.000 1.343 100 I CB -1.268 36.793 38.000 0.102 0.000 1.046 100 I HN 0.463 nan 8.210 nan 0.000 0.405 101 G N 0.312 109.055 108.800 -0.095 0.000 2.564 101 G HA2 -0.362 3.598 3.960 0.001 0.000 0.273 101 G HA3 -0.362 3.598 3.960 0.001 0.000 0.273 101 G C 0.205 175.009 174.900 -0.159 0.000 1.242 101 G CA 0.697 45.726 45.100 -0.118 0.000 0.951 101 G HN 0.517 nan 8.290 nan 0.000 0.564 102 H N 1.929 120.977 119.070 -0.037 0.000 2.543 102 H HA 0.292 4.849 4.556 0.001 0.000 0.269 102 H C 0.417 175.731 175.328 -0.024 0.000 1.005 102 H CA 0.714 56.748 56.048 -0.024 0.000 1.146 102 H CB 0.035 29.784 29.762 -0.020 0.000 1.353 102 H HN 0.386 nan 8.280 nan 0.000 0.595 103 D N 0.369 120.798 120.400 0.048 0.000 2.332 103 D HA 0.099 4.739 4.640 0.001 0.000 0.252 103 D C 0.047 176.360 176.300 0.023 0.000 1.050 103 D CA -0.438 53.574 54.000 0.020 0.000 0.970 103 D CB 0.986 41.766 40.800 -0.033 0.000 1.141 103 D HN 0.097 nan 8.370 nan 0.000 0.485 104 D N -0.025 120.400 120.400 0.043 0.000 2.304 104 D HA 0.233 4.873 4.640 0.001 0.000 0.247 104 D C -0.381 175.971 176.300 0.087 0.000 1.089 104 D CA 0.007 54.052 54.000 0.075 0.000 0.910 104 D CB 1.358 42.213 40.800 0.091 0.000 1.199 104 D HN 0.154 nan 8.370 nan 0.000 0.426 105 C N 1.298 120.679 119.300 0.134 0.000 2.698 105 C HA 0.758 5.218 4.460 0.001 0.000 0.309 105 C C -0.374 174.716 174.990 0.166 0.000 1.186 105 C CA -0.323 58.800 59.018 0.175 0.000 1.474 105 C CB 0.677 28.579 27.740 0.270 0.000 2.020 105 C HN 0.686 nan 8.230 nan 0.000 0.474 106 A N 3.725 126.566 122.820 0.036 0.000 2.282 106 A HA 0.836 5.156 4.320 0.001 0.000 0.319 106 A C -1.131 176.435 177.584 -0.031 0.000 1.121 106 A CA -0.464 51.425 52.037 -0.247 0.000 0.836 106 A CB 0.997 19.551 19.000 -0.743 0.000 1.146 106 A HN 1.152 nan 8.150 nan 0.000 0.494 107 L N 1.606 122.821 121.223 -0.014 0.000 2.386 107 L HA 0.794 5.134 4.340 0.001 0.000 0.271 107 L C -1.132 175.811 176.870 0.121 0.000 0.993 107 L CA -0.554 54.362 54.840 0.127 0.000 0.819 107 L CB 1.923 44.161 42.059 0.299 0.000 1.294 107 L HN 0.715 nan 8.230 nan 0.000 0.414 108 V N 6.072 126.003 119.914 0.029 0.000 2.711 108 V HA 0.484 4.605 4.120 0.001 0.000 0.304 108 V C -0.694 175.393 176.094 -0.011 0.000 1.097 108 V CA -0.589 61.702 62.300 -0.015 0.000 0.906 108 V CB 2.032 33.778 31.823 -0.128 0.000 1.015 108 V HN 0.777 nan 8.190 nan 0.000 0.427 109 L N 5.365 126.609 121.223 0.034 0.000 2.461 109 L HA 0.361 4.701 4.340 0.001 0.000 0.272 109 L C 1.856 178.722 176.870 -0.006 0.000 1.197 109 L CA 0.662 55.522 54.840 0.033 0.000 0.836 109 L CB 0.566 42.688 42.059 0.104 0.000 1.105 109 L HN 0.802 nan 8.230 nan 0.000 0.477 110 G N 0.589 109.384 108.800 -0.009 0.000 2.625 110 G HA2 -0.168 3.792 3.960 0.001 0.000 0.214 110 G HA3 -0.168 3.792 3.960 0.001 0.000 0.214 110 G C 0.539 175.475 174.900 0.060 0.000 1.132 110 G CA 0.561 45.659 45.100 -0.003 0.000 0.782 110 G HN 0.890 nan 8.290 nan 0.000 0.538 111 D N -1.408 119.031 120.400 0.064 0.000 2.501 111 D HA 0.026 4.666 4.640 0.001 0.000 0.224 111 D C 0.287 176.637 176.300 0.083 0.000 1.202 111 D CA -0.659 53.388 54.000 0.078 0.000 0.829 111 D CB -0.508 40.337 40.800 0.075 0.000 1.023 111 D HN 0.140 nan 8.370 nan 0.000 0.499 112 N N 1.503 120.229 118.700 0.043 0.000 2.415 112 N HA 0.177 4.918 4.740 0.001 0.000 0.246 112 N C -0.764 174.713 175.510 -0.056 0.000 1.078 112 N CA -0.302 52.742 53.050 -0.011 0.000 0.942 112 N CB 0.593 38.925 38.487 -0.257 0.000 1.140 112 N HN 0.118 nan 8.380 nan 0.000 0.501 113 I N 4.379 125.013 120.570 0.106 0.000 2.328 113 I HA 0.284 4.454 4.170 0.001 0.000 0.287 113 I C -0.747 175.606 176.117 0.394 0.000 1.012 113 I CA -0.592 60.785 61.300 0.129 0.000 1.195 113 I CB 0.563 38.536 38.000 -0.046 0.000 1.350 113 I HN 0.263 nan 8.210 nan 0.000 0.464 114 F N 6.543 126.556 119.950 0.105 0.000 2.458 114 F HA 0.451 4.978 4.527 0.001 0.000 0.336 114 F C -0.376 175.548 175.800 0.207 0.000 1.114 114 F CA -1.256 56.770 58.000 0.044 0.000 0.987 114 F CB 1.448 40.364 39.000 -0.139 0.000 1.130 114 F HN 0.290 nan 8.300 nan 0.000 0.458 115 Y N 1.518 121.984 120.300 0.277 0.000 2.457 115 Y HA 0.758 5.309 4.550 0.001 0.000 0.343 115 Y C -0.563 175.537 175.900 0.334 0.000 0.994 115 Y CA -0.923 57.365 58.100 0.312 0.000 1.031 115 Y CB 2.075 40.781 38.460 0.410 0.000 1.246 115 Y HN 0.789 nan 8.280 nan 0.000 0.449 116 G N 3.662 111.994 108.800 -0.781 0.000 2.339 116 G HA2 0.111 4.072 3.960 0.001 0.000 0.302 116 G HA3 0.111 4.072 3.960 0.001 0.000 0.302 116 G C -2.194 172.572 174.900 -0.224 0.000 1.425 116 G CA -1.080 43.699 45.100 -0.535 0.000 0.899 116 G HN 1.025 nan 8.290 nan 0.000 0.619 117 H N 0.625 119.510 119.070 -0.309 0.000 2.652 117 H HA 0.390 4.946 4.556 0.001 0.000 0.349 117 H C 0.047 175.369 175.328 -0.011 0.000 1.099 117 H CA 1.170 57.130 56.048 -0.147 0.000 1.417 117 H CB 0.932 30.594 29.762 -0.167 0.000 1.457 117 H HN 0.537 nan 8.280 nan 0.000 0.568 118 D N 3.324 123.370 120.400 -0.591 0.000 2.835 118 D HA -0.198 4.442 4.640 0.001 0.000 0.230 118 D C 1.311 177.557 176.300 -0.090 0.000 1.130 118 D CA 0.592 54.330 54.000 -0.436 0.000 0.738 118 D CB -1.078 39.347 40.800 -0.625 0.000 1.090 118 D HN 0.540 nan 8.370 nan 0.000 0.433 119 L N 0.368 121.576 121.223 -0.025 0.000 2.042 119 L HA -0.039 4.301 4.340 0.001 0.000 0.210 119 L C -0.703 176.122 176.870 -0.075 0.000 1.076 119 L CA 2.215 57.018 54.840 -0.060 0.000 0.749 119 L CB -0.796 41.254 42.059 -0.016 0.000 0.893 119 L HN 0.119 nan 8.230 nan 0.000 0.432 120 P HA -0.186 nan 4.420 nan 0.000 0.216 120 P C 1.267 178.541 177.300 -0.042 0.000 1.153 120 P CA 1.619 64.702 63.100 -0.028 0.000 0.848 120 P CB -0.073 31.618 31.700 -0.015 0.000 0.787 121 K N -0.103 120.266 120.400 -0.052 0.000 2.097 121 K HA -0.075 4.245 4.320 0.001 0.000 0.205 121 K C 2.071 178.649 176.600 -0.036 0.000 1.050 121 K CA 1.132 57.392 56.287 -0.045 0.000 0.938 121 K CB -1.275 31.196 32.500 -0.049 0.000 0.718 121 K HN 0.059 nan 8.250 nan 0.000 0.442 122 L N 0.450 121.649 121.223 -0.039 0.000 2.127 122 L HA -0.068 4.272 4.340 0.001 0.000 0.211 122 L C 2.159 179.052 176.870 0.040 0.000 1.089 122 L CA 1.562 56.393 54.840 -0.015 0.000 0.757 122 L CB -0.096 41.861 42.059 -0.170 0.000 0.899 122 L HN 0.445 nan 8.230 nan 0.000 0.434 123 M N -1.616 117.959 119.600 -0.042 0.000 2.465 123 M HA -0.074 4.406 4.480 0.001 0.000 0.249 123 M C 1.707 177.884 176.300 -0.206 0.000 1.130 123 M CA 0.270 55.512 55.300 -0.097 0.000 1.067 123 M CB 0.126 32.673 32.600 -0.088 0.000 1.394 123 M HN 0.164 nan 8.290 nan 0.000 0.483 124 E N 1.720 121.852 120.200 -0.113 0.000 2.049 124 E HA -0.238 4.112 4.350 0.001 0.000 0.198 124 E C 2.004 178.523 176.600 -0.135 0.000 1.007 124 E CA 2.091 58.431 56.400 -0.100 0.000 0.809 124 E CB 0.037 29.703 29.700 -0.058 0.000 0.749 124 E HN 0.466 nan 8.360 nan 0.000 0.450 125 A N 0.921 123.661 122.820 -0.133 0.000 1.917 125 A HA -0.198 4.122 4.320 0.001 0.000 0.219 125 A C 2.421 179.879 177.584 -0.210 0.000 1.182 125 A CA 2.241 54.193 52.037 -0.141 0.000 0.633 125 A CB -1.040 17.883 19.000 -0.129 0.000 0.819 125 A HN 0.461 nan 8.150 nan 0.000 0.448 126 A N -0.599 122.011 122.820 -0.350 0.000 1.877 126 A HA -0.019 4.301 4.320 0.001 0.000 0.216 126 A C 2.229 179.569 177.584 -0.407 0.000 1.186 126 A CA 1.862 53.580 52.037 -0.532 0.000 0.620 126 A CB -1.027 17.287 19.000 -1.142 0.000 0.822 126 A HN 0.466 nan 8.150 nan 0.000 0.443 127 V N 1.128 120.819 119.914 -0.372 0.000 2.332 127 V HA -0.248 3.872 4.120 0.001 0.000 0.248 127 V C 1.942 178.018 176.094 -0.029 0.000 1.055 127 V CA 2.113 64.357 62.300 -0.093 0.000 1.038 127 V CB -0.831 30.975 31.823 -0.029 0.000 0.651 127 V HN 0.590 nan 8.190 nan 0.000 0.450 128 N N -0.288 118.375 118.700 -0.061 0.000 2.373 128 N HA -0.003 4.737 4.740 0.001 0.000 0.181 128 N C 0.963 176.454 175.510 -0.032 0.000 1.082 128 N CA 0.036 53.067 53.050 -0.032 0.000 0.885 128 N CB 0.011 38.478 38.487 -0.033 0.000 0.977 128 N HN 0.479 nan 8.380 nan 0.000 0.462 129 K N 2.471 122.838 120.400 -0.056 0.000 2.405 129 K HA -0.106 4.214 4.320 0.001 0.000 0.273 129 K C 1.026 177.619 176.600 -0.012 0.000 1.116 129 K CA 0.205 56.464 56.287 -0.046 0.000 1.155 129 K CB 0.541 32.996 32.500 -0.075 0.000 0.858 129 K HN -0.057 nan 8.250 nan 0.000 0.477 130 E N 1.553 121.750 120.200 -0.005 0.000 2.086 130 E HA -0.180 4.170 4.350 0.001 0.000 0.200 130 E C 0.423 177.039 176.600 0.026 0.000 1.012 130 E CA 1.618 58.024 56.400 0.010 0.000 0.812 130 E CB 0.041 29.746 29.700 0.008 0.000 0.743 130 E HN 0.781 nan 8.360 nan 0.000 0.453 131 S N -3.483 112.235 115.700 0.030 0.000 2.688 131 S HA 0.652 5.122 4.470 0.001 0.000 0.275 131 S C 0.423 175.061 174.600 0.065 0.000 1.175 131 S CA -0.179 58.057 58.200 0.060 0.000 0.818 131 S CB 1.953 65.194 63.200 0.069 0.000 1.157 131 S HN 0.442 nan 8.310 nan 0.000 0.482 132 G N 0.502 109.389 108.800 0.144 0.000 2.475 132 G HA2 0.446 4.407 3.960 0.001 0.000 0.223 132 G HA3 0.446 4.407 3.960 0.001 0.000 0.223 132 G C -0.204 174.576 174.900 -0.200 0.000 1.201 132 G CA -0.026 45.163 45.100 0.149 0.000 0.962 132 G HN 2.387 nan 8.290 nan 0.000 0.586 133 A N -2.190 120.423 122.820 -0.346 0.000 2.608 133 A HA 0.899 5.219 4.320 0.001 0.000 0.292 133 A C -0.540 176.862 177.584 -0.303 0.000 1.066 133 A CA 0.847 52.586 52.037 -0.496 0.000 0.676 133 A CB 1.425 19.788 19.000 -1.062 0.000 1.277 133 A HN 1.827 nan 8.150 nan 0.000 0.413 134 T N 1.006 115.387 114.554 -0.288 0.000 2.921 134 T HA 0.663 5.013 4.350 0.001 0.000 0.297 134 T C -0.250 174.259 174.700 -0.319 0.000 1.013 134 T CA -0.069 61.840 62.100 -0.319 0.000 0.990 134 T CB 1.253 69.884 68.868 -0.395 0.000 1.023 134 T HN 1.816 nan 8.240 nan 0.000 0.447 135 V N -0.022 119.659 119.914 -0.388 0.000 3.164 135 V HA 0.932 5.052 4.120 0.001 0.000 0.313 135 V C -1.570 174.157 176.094 -0.612 0.000 1.188 135 V CA -1.212 60.911 62.300 -0.293 0.000 1.058 135 V CB 1.690 33.506 31.823 -0.011 0.000 1.110 135 V HN 0.709 nan 8.190 nan 0.000 0.453 136 F N 0.269 120.129 119.950 -0.149 0.000 2.540 136 F HA 0.874 5.402 4.527 0.001 0.000 0.317 136 F C 0.438 176.201 175.800 -0.063 0.000 1.104 136 F CA -0.350 57.574 58.000 -0.126 0.000 0.913 136 F CB 2.079 40.955 39.000 -0.207 0.000 1.170 136 F HN 0.879 nan 8.300 nan 0.000 0.450 137 A N 2.758 125.706 122.820 0.213 0.000 2.292 137 A HA 0.699 5.019 4.320 0.001 0.000 0.319 137 A C -2.071 175.784 177.584 0.453 0.000 1.206 137 A CA -0.545 51.686 52.037 0.323 0.000 0.835 137 A CB 0.570 19.797 19.000 0.378 0.000 1.164 137 A HN 0.740 nan 8.150 nan 0.000 0.505 138 Y N 2.379 122.859 120.300 0.299 0.000 2.386 138 Y HA 0.313 4.863 4.550 0.001 0.000 0.334 138 Y C -0.135 175.864 175.900 0.166 0.000 1.002 138 Y CA -0.612 57.643 58.100 0.258 0.000 1.068 138 Y CB 1.200 39.770 38.460 0.183 0.000 1.203 138 Y HN 0.825 nan 8.280 nan 0.000 0.443 139 H N 5.931 124.717 119.070 -0.473 0.000 2.975 139 H HA 0.448 5.004 4.556 0.001 0.000 0.303 139 H C -0.766 174.338 175.328 -0.374 0.000 1.023 139 H CA 0.821 56.445 56.048 -0.708 0.000 1.473 139 H CB 0.304 29.536 29.762 -0.884 0.000 1.498 139 H HN 0.607 nan 8.280 nan 0.000 0.549 140 V N 2.354 122.216 119.914 -0.086 0.000 3.141 140 V HA 0.280 4.400 4.120 0.001 0.000 0.312 140 V C 0.964 177.087 176.094 0.048 0.000 1.157 140 V CA -0.965 61.373 62.300 0.063 0.000 1.041 140 V CB 2.078 33.930 31.823 0.049 0.000 1.071 140 V HN 0.801 nan 8.190 nan 0.000 0.441 141 N N 0.541 119.288 118.700 0.078 0.000 2.416 141 N HA -0.041 4.699 4.740 0.001 0.000 0.177 141 N C -0.209 175.339 175.510 0.063 0.000 1.036 141 N CA 1.133 54.224 53.050 0.067 0.000 0.901 141 N CB 0.276 38.794 38.487 0.052 0.000 0.976 141 N HN 0.997 nan 8.380 nan 0.000 0.444 142 D N -0.817 119.646 120.400 0.104 0.000 2.502 142 D HA 0.267 4.907 4.640 0.001 0.000 0.301 142 D C -2.308 174.119 176.300 0.212 0.000 1.202 142 D CA -1.818 52.252 54.000 0.116 0.000 0.878 142 D CB 1.207 42.056 40.800 0.080 0.000 1.062 142 D HN 0.037 nan 8.370 nan 0.000 0.499 143 P HA -0.163 nan 4.420 nan 0.000 0.216 143 P C 0.926 178.357 177.300 0.217 0.000 1.150 143 P CA 1.351 64.594 63.100 0.237 0.000 0.837 143 P CB 0.270 32.039 31.700 0.115 0.000 0.786 144 E N -0.404 119.861 120.200 0.109 0.000 2.331 144 E HA -0.172 4.179 4.350 0.001 0.000 0.199 144 E C 1.763 178.366 176.600 0.005 0.000 1.008 144 E CA 0.916 57.352 56.400 0.059 0.000 0.843 144 E CB -0.880 28.837 29.700 0.028 0.000 0.761 144 E HN 0.282 nan 8.360 nan 0.000 0.507 145 R N -0.645 119.821 120.500 -0.057 0.000 2.236 145 R HA 0.072 4.412 4.340 0.001 0.000 0.208 145 R C 0.030 176.041 176.300 -0.481 0.000 1.036 145 R CA 0.633 56.528 56.100 -0.342 0.000 1.001 145 R CB 0.168 30.102 30.300 -0.609 0.000 0.896 145 R HN 0.236 nan 8.270 nan 0.000 0.464 146 Y N -1.654 118.706 120.300 0.100 0.000 2.833 146 Y HA 0.502 5.053 4.550 0.001 0.000 0.319 146 Y C 0.806 176.796 175.900 0.150 0.000 1.254 146 Y CA -1.553 56.642 58.100 0.158 0.000 1.138 146 Y CB 0.169 38.778 38.460 0.248 0.000 1.352 146 Y HN -0.201 nan 8.280 nan 0.000 0.546 147 G N 0.512 109.547 108.800 0.392 0.000 2.355 147 G HA2 0.481 4.442 3.960 0.001 0.000 0.276 147 G HA3 0.481 4.442 3.960 0.001 0.000 0.276 147 G C -1.258 173.793 174.900 0.252 0.000 1.198 147 G CA -0.292 44.967 45.100 0.265 0.000 0.876 147 G HN 0.331 nan 8.290 nan 0.000 0.478 148 V N 3.219 123.243 119.914 0.183 0.000 2.427 148 V HA 0.404 4.524 4.120 0.001 0.000 0.286 148 V C 0.355 176.504 176.094 0.091 0.000 1.034 148 V CA -0.854 61.544 62.300 0.162 0.000 0.893 148 V CB 1.454 33.361 31.823 0.140 0.000 0.982 148 V HN 0.582 nan 8.190 nan 0.000 0.452 149 V N 4.712 124.666 119.914 0.067 0.000 2.481 149 V HA 0.544 4.665 4.120 0.001 0.000 0.286 149 V C -0.063 175.864 176.094 -0.279 0.000 1.042 149 V CA -0.180 62.029 62.300 -0.151 0.000 0.928 149 V CB 1.555 33.216 31.823 -0.269 0.000 0.986 149 V HN 1.060 nan 8.190 nan 0.000 0.462 150 E N 5.021 125.006 120.200 -0.357 0.000 2.204 150 E HA 0.522 4.872 4.350 0.001 0.000 0.276 150 E C -1.735 174.578 176.600 -0.480 0.000 0.974 150 E CA -0.616 55.639 56.400 -0.242 0.000 0.815 150 E CB 1.365 31.016 29.700 -0.083 0.000 1.119 150 E HN 0.641 nan 8.360 nan 0.000 0.393 151 F N 2.218 122.171 119.950 0.005 0.000 2.532 151 F HA 0.234 4.761 4.527 0.001 0.000 0.321 151 F C 0.240 176.037 175.800 -0.005 0.000 1.089 151 F CA -0.995 56.993 58.000 -0.020 0.000 0.926 151 F CB 1.254 40.217 39.000 -0.060 0.000 1.168 151 F HN 0.460 nan 8.300 nan 0.000 0.459 152 D N 0.382 120.876 120.400 0.155 0.000 2.414 152 D HA 0.158 4.798 4.640 0.001 0.000 0.259 152 D C 0.792 177.147 176.300 0.091 0.000 1.269 152 D CA -0.308 53.748 54.000 0.093 0.000 1.028 152 D CB 0.462 41.295 40.800 0.056 0.000 1.093 152 D HN 0.423 nan 8.370 nan 0.000 0.545 153 Q N -0.325 119.510 119.800 0.058 0.000 2.135 153 Q HA -0.057 4.284 4.340 0.001 0.000 0.204 153 Q C 2.010 178.030 176.000 0.033 0.000 0.981 153 Q CA 2.336 58.165 55.803 0.043 0.000 0.856 153 Q CB -0.769 27.988 28.738 0.031 0.000 0.902 153 Q HN 0.628 nan 8.270 nan 0.000 0.425 154 A N -0.694 122.147 122.820 0.034 0.000 2.168 154 A HA 0.326 4.647 4.320 0.001 0.000 0.215 154 A C 1.655 179.252 177.584 0.021 0.000 1.152 154 A CA 1.087 53.137 52.037 0.023 0.000 0.716 154 A CB -0.455 18.559 19.000 0.022 0.000 0.794 154 A HN 0.491 nan 8.150 nan 0.000 0.465 155 G N -1.912 106.916 108.800 0.048 0.000 2.176 155 G HA2 -0.203 3.757 3.960 0.001 0.000 0.232 155 G HA3 -0.203 3.757 3.960 0.001 0.000 0.232 155 G C 0.294 175.285 174.900 0.151 0.000 0.986 155 G CA 0.288 45.408 45.100 0.034 0.000 0.643 155 G HN 0.750 nan 8.290 nan 0.000 0.522 156 T N 1.482 116.128 114.554 0.153 0.000 2.794 156 T HA 0.612 4.963 4.350 0.001 0.000 0.296 156 T C 0.735 175.533 174.700 0.163 0.000 0.949 156 T CA 0.374 62.566 62.100 0.153 0.000 1.101 156 T CB 1.786 70.692 68.868 0.063 0.000 0.905 156 T HN 1.440 nan 8.240 nan 0.000 0.516 157 A N 2.835 125.720 122.820 0.107 0.000 2.515 157 A HA 0.372 4.692 4.320 0.001 0.000 0.263 157 A C 1.271 178.751 177.584 -0.174 0.000 1.096 157 A CA -0.448 51.412 52.037 -0.295 0.000 0.769 157 A CB -0.316 18.473 19.000 -0.352 0.000 1.040 157 A HN 1.090 nan 8.150 nan 0.000 0.505 158 V N 0.147 119.948 119.914 -0.188 0.000 3.502 158 V HA 0.441 4.561 4.120 0.001 0.000 0.288 158 V C 0.468 176.508 176.094 -0.089 0.000 1.461 158 V CA 0.720 62.964 62.300 -0.095 0.000 1.029 158 V CB -0.529 31.267 31.823 -0.045 0.000 0.843 158 V HN 0.873 nan 8.190 nan 0.000 0.438 159 S N 0.016 115.634 115.700 -0.137 0.000 2.588 159 S HA 0.852 5.323 4.470 0.001 0.000 0.275 159 S C -1.584 172.963 174.600 -0.088 0.000 1.130 159 S CA -0.583 57.566 58.200 -0.085 0.000 0.855 159 S CB 2.087 65.252 63.200 -0.059 0.000 1.116 159 S HN 0.363 nan 8.310 nan 0.000 0.472 160 L N 2.648 123.854 121.223 -0.028 0.000 2.528 160 L HA 0.566 4.906 4.340 0.001 0.000 0.267 160 L C -0.860 176.032 176.870 0.036 0.000 0.961 160 L CA -0.378 54.467 54.840 0.007 0.000 0.866 160 L CB 1.973 44.053 42.059 0.035 0.000 1.248 160 L HN 0.644 nan 8.230 nan 0.000 0.404 161 E N 2.045 122.276 120.200 0.051 0.000 2.222 161 E HA 0.282 4.632 4.350 0.001 0.000 0.267 161 E C -1.235 175.417 176.600 0.085 0.000 0.884 161 E CA -0.854 55.582 56.400 0.059 0.000 0.764 161 E CB 3.211 32.941 29.700 0.050 0.000 1.169 161 E HN 0.363 nan 8.360 nan 0.000 0.413 162 E N 2.650 122.897 120.200 0.078 0.000 2.152 162 E HA 0.063 4.413 4.350 0.001 0.000 0.285 162 E C -0.905 175.739 176.600 0.073 0.000 1.043 162 E CA -0.137 56.317 56.400 0.090 0.000 0.839 162 E CB 0.188 29.934 29.700 0.077 0.000 1.069 162 E HN 0.317 nan 8.360 nan 0.000 0.399 163 K N 3.990 124.442 120.400 0.086 0.000 3.777 163 K HA -0.165 4.155 4.320 0.001 0.000 0.276 163 K C -2.156 174.470 176.600 0.044 0.000 0.877 163 K CA 0.540 56.860 56.287 0.055 0.000 0.724 163 K CB -1.314 31.198 32.500 0.020 0.000 1.589 163 K HN 0.537 nan 8.250 nan 0.000 0.444 164 P HA -0.003 nan 4.420 nan 0.000 0.274 164 P C 0.853 178.175 177.300 0.036 0.000 1.237 164 P CA -0.257 62.870 63.100 0.044 0.000 0.793 164 P CB 0.765 32.496 31.700 0.051 0.000 0.977 165 L N 0.192 121.432 121.223 0.028 0.000 2.131 165 L HA -0.052 4.288 4.340 0.001 0.000 0.206 165 L C 1.246 178.132 176.870 0.027 0.000 1.087 165 L CA 1.502 56.356 54.840 0.023 0.000 0.767 165 L CB -0.285 41.785 42.059 0.018 0.000 0.917 165 L HN 0.432 nan 8.230 nan 0.000 0.441 166 Q N -0.057 119.762 119.800 0.031 0.000 2.674 166 Q HA 0.283 4.623 4.340 0.001 0.000 0.249 166 Q C -2.316 173.710 176.000 0.043 0.000 1.011 166 Q CA -1.859 53.964 55.803 0.034 0.000 0.734 166 Q CB 1.346 30.102 28.738 0.030 0.000 1.201 166 Q HN -0.023 nan 8.270 nan 0.000 0.498 167 P HA -0.093 nan 4.420 nan 0.000 0.260 167 P C -0.088 177.253 177.300 0.067 0.000 1.172 167 P CA 0.382 63.521 63.100 0.064 0.000 0.760 167 P CB 0.623 32.362 31.700 0.066 0.000 0.773 168 K N 1.088 121.532 120.400 0.073 0.000 2.551 168 K HA 0.107 4.427 4.320 0.001 0.000 0.192 168 K C 0.713 177.387 176.600 0.123 0.000 1.027 168 K CA 0.271 56.606 56.287 0.080 0.000 1.059 168 K CB 0.032 32.570 32.500 0.062 0.000 0.831 168 K HN 0.605 nan 8.250 nan 0.000 0.508 169 S N -1.390 114.391 115.700 0.136 0.000 2.643 169 S HA 0.183 4.653 4.470 0.001 0.000 0.266 169 S C -0.895 173.766 174.600 0.102 0.000 1.130 169 S CA -1.015 57.302 58.200 0.196 0.000 0.817 169 S CB 0.647 64.082 63.200 0.391 0.000 1.107 169 S HN 0.041 nan 8.310 nan 0.000 0.471 170 N N -0.000 118.688 118.700 -0.019 0.000 2.214 170 N HA 0.208 4.948 4.740 0.001 0.000 0.214 170 N C -1.309 173.937 175.510 -0.440 0.000 1.132 170 N CA 0.221 53.062 53.050 -0.347 0.000 0.856 170 N CB 0.162 38.153 38.487 -0.827 0.000 1.020 170 N HN 0.522 nan 8.380 nan 0.000 0.509 171 Y N 1.030 121.326 120.300 -0.005 0.000 2.367 171 Y HA 0.448 4.998 4.550 0.001 0.000 0.342 171 Y C 0.543 176.543 175.900 0.166 0.000 0.979 171 Y CA -0.724 57.448 58.100 0.120 0.000 1.161 171 Y CB 1.068 39.721 38.460 0.322 0.000 1.155 171 Y HN -0.069 nan 8.280 nan 0.000 0.503 172 A N 2.813 125.801 122.820 0.279 0.000 2.282 172 A HA 0.742 5.062 4.320 0.001 0.000 0.319 172 A C -0.823 176.915 177.584 0.256 0.000 1.121 172 A CA -0.748 51.450 52.037 0.268 0.000 0.836 172 A CB 0.646 19.728 19.000 0.135 0.000 1.146 172 A HN 0.503 nan 8.150 nan 0.000 0.494 173 V N 2.176 122.236 119.914 0.244 0.000 2.432 173 V HA 0.344 4.465 4.120 0.001 0.000 0.271 173 V C 1.164 177.265 176.094 0.012 0.000 1.046 173 V CA 0.071 62.462 62.300 0.151 0.000 0.945 173 V CB 0.496 32.465 31.823 0.244 0.000 0.992 173 V HN 1.127 nan 8.190 nan 0.000 0.471 174 T N 2.064 116.406 114.554 -0.354 0.000 2.689 174 T HA 0.268 4.618 4.350 0.001 0.000 0.308 174 T C 1.230 175.602 174.700 -0.548 0.000 1.021 174 T CA 0.151 61.724 62.100 -0.880 0.000 0.973 174 T CB 0.868 69.185 68.868 -0.917 0.000 1.113 174 T HN 0.810 nan 8.240 nan 0.000 0.522 175 G N -0.497 108.017 108.800 -0.476 0.000 3.383 175 G HA2 0.403 4.364 3.960 0.001 0.000 0.251 175 G HA3 0.403 4.364 3.960 0.001 0.000 0.251 175 G C -0.250 174.356 174.900 -0.490 0.000 1.203 175 G CA -0.263 44.698 45.100 -0.232 0.000 0.852 175 G HN 0.629 nan 8.290 nan 0.000 0.531 176 L N 0.486 121.188 121.223 -0.869 0.000 2.356 176 L HA 0.833 5.174 4.340 0.001 0.000 0.277 176 L C -1.645 174.859 176.870 -0.610 0.000 0.996 176 L CA -1.395 53.118 54.840 -0.544 0.000 0.822 176 L CB 1.197 43.023 42.059 -0.388 0.000 1.256 176 L HN -0.029 nan 8.230 nan 0.000 0.413 177 F N 4.366 124.259 119.950 -0.095 0.000 2.599 177 F HA 0.653 5.181 4.527 0.001 0.000 0.311 177 F C -0.998 174.450 175.800 -0.588 0.000 1.076 177 F CA -0.751 57.117 58.000 -0.221 0.000 0.937 177 F CB 1.788 40.632 39.000 -0.261 0.000 1.282 177 F HN 0.139 nan 8.300 nan 0.000 0.460 178 F N 1.579 121.262 119.950 -0.446 0.000 2.539 178 F HA 0.595 5.122 4.527 0.001 0.000 0.328 178 F C -1.055 174.372 175.800 -0.620 0.000 1.148 178 F CA -1.210 56.570 58.000 -0.368 0.000 0.940 178 F CB 1.286 40.179 39.000 -0.178 0.000 1.194 178 F HN 0.314 nan 8.300 nan 0.000 0.438 179 Y N 0.461 120.789 120.300 0.047 0.000 2.602 179 Y HA 0.476 5.026 4.550 0.001 0.000 0.342 179 Y C -0.087 175.799 175.900 -0.023 0.000 1.029 179 Y CA -1.409 56.624 58.100 -0.111 0.000 1.080 179 Y CB 1.284 39.619 38.460 -0.208 0.000 1.284 179 Y HN 0.543 nan 8.280 nan 0.000 0.485 180 D N -1.281 119.232 120.400 0.188 0.000 2.511 180 D HA 0.062 4.702 4.640 0.001 0.000 0.276 180 D C 0.536 176.901 176.300 0.108 0.000 1.220 180 D CA -0.523 53.563 54.000 0.142 0.000 1.077 180 D CB 0.200 41.094 40.800 0.158 0.000 1.126 180 D HN 0.631 nan 8.370 nan 0.000 0.583 181 N N -1.013 117.730 118.700 0.072 0.000 2.223 181 N HA -0.209 4.532 4.740 0.001 0.000 0.185 181 N C 1.371 176.875 175.510 -0.010 0.000 1.016 181 N CA 1.107 54.173 53.050 0.027 0.000 0.863 181 N CB -0.017 38.489 38.487 0.032 0.000 0.983 181 N HN 0.452 nan 8.380 nan 0.000 0.429 182 S N -0.125 115.581 115.700 0.011 0.000 2.595 182 S HA -0.053 4.417 4.470 0.001 0.000 0.235 182 S C 1.875 176.404 174.600 -0.119 0.000 0.974 182 S CA 0.428 58.598 58.200 -0.050 0.000 0.942 182 S CB -0.165 62.999 63.200 -0.059 0.000 0.766 182 S HN 0.219 nan 8.310 nan 0.000 0.536 183 V N 1.255 121.091 119.914 -0.129 0.000 2.427 183 V HA -0.118 4.002 4.120 0.001 0.000 0.248 183 V C 2.267 178.142 176.094 -0.366 0.000 1.051 183 V CA 1.827 63.903 62.300 -0.374 0.000 1.048 183 V CB -0.483 30.888 31.823 -0.752 0.000 0.666 183 V HN 0.504 nan 8.190 nan 0.000 0.456 184 V N 0.121 119.911 119.914 -0.206 0.000 2.220 184 V HA -0.210 3.910 4.120 0.001 0.000 0.246 184 V C 2.695 178.750 176.094 -0.064 0.000 1.049 184 V CA 2.390 64.648 62.300 -0.070 0.000 1.003 184 V CB -0.848 30.963 31.823 -0.021 0.000 0.634 184 V HN 0.535 nan 8.190 nan 0.000 0.444 185 E N -0.643 119.509 120.200 -0.080 0.000 2.153 185 E HA -0.233 4.117 4.350 0.001 0.000 0.194 185 E C 2.017 178.563 176.600 -0.090 0.000 0.988 185 E CA 1.393 57.749 56.400 -0.072 0.000 0.811 185 E CB -0.385 29.272 29.700 -0.072 0.000 0.746 185 E HN 0.596 nan 8.360 nan 0.000 0.466 186 M N 0.068 119.587 119.600 -0.136 0.000 2.067 186 M HA -0.184 4.297 4.480 0.001 0.000 0.260 186 M C 2.146 178.376 176.300 -0.117 0.000 1.069 186 M CA 1.962 57.164 55.300 -0.162 0.000 1.117 186 M CB -0.068 32.377 32.600 -0.258 0.000 1.334 186 M HN 0.097 nan 8.290 nan 0.000 0.407 187 A N 0.264 123.023 122.820 -0.102 0.000 1.898 187 A HA -0.181 4.139 4.320 0.001 0.000 0.216 187 A C 1.968 179.548 177.584 -0.007 0.000 1.181 187 A CA 1.820 53.843 52.037 -0.023 0.000 0.620 187 A CB -0.621 18.434 19.000 0.092 0.000 0.819 187 A HN 0.562 nan 8.150 nan 0.000 0.442 188 K N -0.689 119.705 120.400 -0.011 0.000 2.360 188 K HA -0.128 4.192 4.320 0.001 0.000 0.201 188 K C 1.245 177.833 176.600 -0.019 0.000 1.046 188 K CA 1.322 57.604 56.287 -0.008 0.000 0.945 188 K CB -0.154 32.340 32.500 -0.010 0.000 0.750 188 K HN 0.465 nan 8.250 nan 0.000 0.464 189 N N 0.161 118.841 118.700 -0.033 0.000 2.236 189 N HA 0.096 4.836 4.740 0.001 0.000 0.196 189 N C -0.441 175.050 175.510 -0.031 0.000 1.114 189 N CA -0.078 52.951 53.050 -0.034 0.000 0.859 189 N CB 0.390 38.849 38.487 -0.046 0.000 0.982 189 N HN -0.021 nan 8.380 nan 0.000 0.493 190 L N 1.217 122.423 121.223 -0.028 0.000 2.426 190 L HA 0.202 4.543 4.340 0.001 0.000 0.271 190 L C 0.283 177.144 176.870 -0.015 0.000 1.169 190 L CA 0.032 54.858 54.840 -0.023 0.000 0.836 190 L CB 0.818 42.865 42.059 -0.019 0.000 1.112 190 L HN 0.039 nan 8.230 nan 0.000 0.465 191 K N 3.731 124.123 120.400 -0.013 0.000 2.156 191 K HA 0.464 4.784 4.320 0.001 0.000 0.250 191 K C -2.292 174.304 176.600 -0.007 0.000 0.955 191 K CA -1.771 54.510 56.287 -0.010 0.000 0.855 191 K CB 0.983 33.477 32.500 -0.010 0.000 1.101 191 K HN 0.368 nan 8.250 nan 0.000 0.434 192 P HA -0.075 nan 4.420 nan 0.000 0.267 192 P C -0.465 176.834 177.300 -0.001 0.000 1.200 192 P CA 0.003 63.101 63.100 -0.003 0.000 0.772 192 P CB 0.801 32.499 31.700 -0.003 0.000 0.855 193 S N 0.930 116.631 115.700 0.001 0.000 2.690 193 S HA 0.541 5.011 4.470 0.001 0.000 0.285 193 S C 1.579 176.181 174.600 0.002 0.000 1.135 193 S CA -0.145 58.057 58.200 0.003 0.000 1.020 193 S CB 0.388 63.592 63.200 0.007 0.000 1.159 193 S HN 0.502 nan 8.310 nan 0.000 0.534 194 A N 1.535 124.357 122.820 0.004 0.000 1.884 194 A HA -0.212 4.108 4.320 0.001 0.000 0.219 194 A C 2.115 179.700 177.584 0.001 0.000 1.197 194 A CA 2.100 54.139 52.037 0.002 0.000 0.637 194 A CB -1.251 17.751 19.000 0.004 0.000 0.827 194 A HN 0.927 nan 8.150 nan 0.000 0.450 195 R N -0.226 120.274 120.500 0.001 0.000 2.391 195 R HA 0.323 4.663 4.340 0.001 0.000 0.225 195 R C 0.897 177.195 176.300 -0.002 0.000 1.079 195 R CA 0.532 56.631 56.100 -0.002 0.000 1.147 195 R CB -1.248 29.050 30.300 -0.003 0.000 1.103 195 R HN 0.825 nan 8.270 nan 0.000 0.499 196 G N 0.840 109.639 108.800 -0.001 0.000 2.395 196 G HA2 -0.315 3.646 3.960 0.001 0.000 0.300 196 G HA3 -0.315 3.646 3.960 0.001 0.000 0.300 196 G C -0.627 174.271 174.900 -0.003 0.000 0.998 196 G CA 0.608 45.707 45.100 -0.002 0.000 1.046 196 G HN 0.636 nan 8.290 nan 0.000 0.513 197 E N -1.282 118.918 120.200 -0.002 0.000 2.343 197 E HA 0.455 4.806 4.350 0.001 0.000 0.270 197 E C 0.277 176.876 176.600 -0.002 0.000 0.895 197 E CA -1.140 55.258 56.400 -0.003 0.000 0.767 197 E CB 1.363 31.062 29.700 -0.002 0.000 1.248 197 E HN 0.142 nan 8.360 nan 0.000 0.440 198 L N 3.282 124.501 121.223 -0.006 0.000 2.395 198 L HA 0.104 4.444 4.340 0.001 0.000 0.268 198 L C 0.022 176.891 176.870 -0.003 0.000 1.223 198 L CA -0.262 54.575 54.840 -0.005 0.000 1.093 198 L CB -0.515 41.540 42.059 -0.007 0.000 1.349 198 L HN 0.269 nan 8.230 nan 0.000 0.427 199 E N 1.754 121.958 120.200 0.006 0.000 2.558 199 E HA -0.135 4.215 4.350 0.001 0.000 0.255 199 E C 0.933 177.543 176.600 0.017 0.000 0.968 199 E CA 0.152 56.563 56.400 0.018 0.000 0.939 199 E CB 1.308 31.025 29.700 0.028 0.000 0.921 199 E HN 0.391 nan 8.360 nan 0.000 0.477 200 I N 3.484 124.063 120.570 0.015 0.000 2.830 200 I HA -0.176 3.994 4.170 0.001 0.000 0.263 200 I C 1.660 177.819 176.117 0.070 0.000 1.230 200 I CA 1.234 62.531 61.300 -0.006 0.000 1.480 200 I CB -0.008 37.913 38.000 -0.131 0.000 1.095 200 I HN 0.375 nan 8.210 nan 0.000 0.455 201 T N 0.237 114.847 114.554 0.094 0.000 2.821 201 T HA -0.122 4.228 4.350 0.001 0.000 0.267 201 T C 1.537 176.287 174.700 0.083 0.000 1.046 201 T CA 1.514 63.684 62.100 0.117 0.000 1.139 201 T CB -0.238 68.695 68.868 0.109 0.000 0.871 201 T HN 0.347 nan 8.240 nan 0.000 0.454 202 D N 1.277 121.706 120.400 0.048 0.000 2.104 202 D HA -0.067 4.573 4.640 0.001 0.000 0.194 202 D C 2.193 178.502 176.300 0.015 0.000 0.994 202 D CA 0.729 54.743 54.000 0.023 0.000 0.830 202 D CB -0.292 40.509 40.800 0.002 0.000 0.959 202 D HN 0.226 nan 8.370 nan 0.000 0.452 203 I N 1.771 122.344 120.570 0.004 0.000 2.091 203 I HA -0.282 3.888 4.170 0.001 0.000 0.239 203 I C 1.961 178.157 176.117 0.132 0.000 1.061 203 I CA 1.277 62.564 61.300 -0.023 0.000 1.317 203 I CB -1.071 36.857 38.000 -0.119 0.000 1.031 203 I HN 0.038 nan 8.210 nan 0.000 0.401 204 N N 0.651 119.480 118.700 0.216 0.000 2.149 204 N HA -0.184 4.556 4.740 0.001 0.000 0.188 204 N C 1.876 177.520 175.510 0.225 0.000 1.019 204 N CA 0.948 54.190 53.050 0.319 0.000 0.857 204 N CB -0.376 38.279 38.487 0.280 0.000 0.997 204 N HN 0.321 nan 8.380 nan 0.000 0.426 205 R N 0.871 121.447 120.500 0.125 0.000 2.080 205 R HA -0.064 4.276 4.340 0.001 0.000 0.236 205 R C 2.107 178.435 176.300 0.046 0.000 1.137 205 R CA 0.770 56.912 56.100 0.069 0.000 0.943 205 R CB -0.814 29.508 30.300 0.037 0.000 0.846 205 R HN 0.237 nan 8.270 nan 0.000 0.431 206 I N 0.084 120.654 120.570 -0.000 0.000 2.151 206 I HA -0.316 3.855 4.170 0.001 0.000 0.243 206 I C 2.314 178.382 176.117 -0.081 0.000 1.080 206 I CA 1.449 62.694 61.300 -0.091 0.000 1.339 206 I CB -1.573 36.294 38.000 -0.222 0.000 1.039 206 I HN 0.140 nan 8.210 nan 0.000 0.409 207 Y N 0.044 120.345 120.300 0.000 0.000 2.224 207 Y HA -0.228 4.323 4.550 0.001 0.000 0.289 207 Y C 2.824 178.730 175.900 0.010 0.000 1.146 207 Y CA 1.565 59.674 58.100 0.016 0.000 1.182 207 Y CB -0.331 38.164 38.460 0.058 0.000 0.983 207 Y HN 0.103 nan 8.280 nan 0.000 0.524 208 M N -0.166 119.534 119.600 0.167 0.000 2.156 208 M HA -0.201 4.280 4.480 0.001 0.000 0.264 208 M C 2.038 178.364 176.300 0.043 0.000 1.067 208 M CA 1.641 56.992 55.300 0.084 0.000 1.131 208 M CB -0.062 32.570 32.600 0.053 0.000 1.368 208 M HN 0.173 nan 8.290 nan 0.000 0.416 209 E N 0.170 120.386 120.200 0.025 0.000 2.097 209 E HA -0.275 4.076 4.350 0.001 0.000 0.196 209 E C 1.857 178.460 176.600 0.004 0.000 1.000 209 E CA 1.662 58.065 56.400 0.004 0.000 0.804 209 E CB -0.176 29.517 29.700 -0.011 0.000 0.740 209 E HN 0.700 nan 8.360 nan 0.000 0.454 210 Q N -1.063 118.741 119.800 0.007 0.000 2.435 210 Q HA 0.014 4.354 4.340 0.001 0.000 0.207 210 Q C 1.024 177.041 176.000 0.028 0.000 0.956 210 Q CA 0.506 56.314 55.803 0.008 0.000 0.917 210 Q CB 0.516 29.249 28.738 -0.008 0.000 0.997 210 Q HN 0.402 nan 8.270 nan 0.000 0.497 211 G N 1.653 110.477 108.800 0.040 0.000 2.176 211 G HA2 -0.316 3.644 3.960 0.001 0.000 0.252 211 G HA3 -0.316 3.644 3.960 0.001 0.000 0.252 211 G C 0.447 175.378 174.900 0.052 0.000 1.024 211 G CA 0.403 45.524 45.100 0.035 0.000 0.755 211 G HN 0.351 nan 8.290 nan 0.000 0.507 212 R N -1.296 119.265 120.500 0.103 0.000 2.472 212 R HA 0.390 4.731 4.340 0.001 0.000 0.279 212 R C 0.488 176.857 176.300 0.116 0.000 0.953 212 R CA -0.303 55.879 56.100 0.137 0.000 1.088 212 R CB 0.665 31.112 30.300 0.244 0.000 1.197 212 R HN 0.348 nan 8.270 nan 0.000 0.536 213 L N 1.127 122.402 121.223 0.088 0.000 2.264 213 L HA 0.366 4.706 4.340 0.001 0.000 0.287 213 L C -0.707 176.135 176.870 -0.047 0.000 1.039 213 L CA -0.099 54.751 54.840 0.017 0.000 0.829 213 L CB 1.623 43.733 42.059 0.084 0.000 1.211 213 L HN -0.126 nan 8.230 nan 0.000 0.427 214 S N 3.998 119.632 115.700 -0.110 0.000 2.465 214 S HA 0.420 4.890 4.470 0.001 0.000 0.279 214 S C -0.179 174.305 174.600 -0.193 0.000 1.201 214 S CA -0.561 57.555 58.200 -0.139 0.000 1.053 214 S CB 1.073 64.168 63.200 -0.175 0.000 0.953 214 S HN 0.427 nan 8.310 nan 0.000 0.488 215 V N 3.779 123.607 119.914 -0.144 0.000 2.247 215 V HA 0.384 4.505 4.120 0.001 0.000 0.262 215 V C 0.605 176.607 176.094 -0.154 0.000 1.096 215 V CA -0.832 61.380 62.300 -0.146 0.000 0.895 215 V CB -0.104 31.681 31.823 -0.062 0.000 1.141 215 V HN 0.949 nan 8.190 nan 0.000 0.478 216 A N 6.724 129.339 122.820 -0.343 0.000 2.488 216 A HA 0.561 4.882 4.320 0.001 0.000 0.249 216 A C 0.332 177.901 177.584 -0.023 0.000 1.083 216 A CA -0.209 51.679 52.037 -0.248 0.000 0.768 216 A CB 0.067 18.779 19.000 -0.481 0.000 1.017 216 A HN 0.633 nan 8.150 nan 0.000 0.496 217 M N 3.061 122.688 119.600 0.044 0.000 2.162 217 M HA 0.217 4.697 4.480 0.001 0.000 0.356 217 M C -0.124 176.282 176.300 0.176 0.000 1.303 217 M CA 0.332 55.690 55.300 0.097 0.000 1.116 217 M CB 0.521 33.123 32.600 0.003 0.000 1.632 217 M HN 0.789 nan 8.290 nan 0.000 0.469 218 M N 3.033 122.775 119.600 0.237 0.000 2.080 218 M HA 0.414 4.895 4.480 0.001 0.000 0.350 218 M C 0.471 176.982 176.300 0.352 0.000 1.143 218 M CA -0.335 55.108 55.300 0.239 0.000 1.064 218 M CB 0.657 33.315 32.600 0.097 0.000 1.429 218 M HN 0.822 nan 8.290 nan 0.000 0.418 219 G N 3.086 112.098 108.800 0.353 0.000 2.690 219 G HA2 0.031 3.991 3.960 0.001 0.000 0.239 219 G HA3 0.031 3.991 3.960 0.001 0.000 0.239 219 G C 0.666 175.632 174.900 0.110 0.000 1.233 219 G CA -0.560 44.651 45.100 0.184 0.000 0.847 219 G HN 0.989 nan 8.290 nan 0.000 0.588 220 R N -0.252 120.225 120.500 -0.038 0.000 2.341 220 R HA 0.009 4.350 4.340 0.001 0.000 0.213 220 R C 1.854 178.156 176.300 0.004 0.000 1.082 220 R CA 1.261 57.304 56.100 -0.094 0.000 1.017 220 R CB -0.202 30.014 30.300 -0.141 0.000 0.860 220 R HN 0.458 nan 8.270 nan 0.000 0.473 221 G N -0.361 108.420 108.800 -0.032 0.000 2.813 221 G HA2 -0.046 3.914 3.960 0.001 0.000 0.209 221 G HA3 -0.046 3.914 3.960 0.001 0.000 0.209 221 G C -0.252 174.569 174.900 -0.130 0.000 1.150 221 G CA -0.116 44.926 45.100 -0.098 0.000 0.785 221 G HN 0.255 nan 8.290 nan 0.000 0.535 222 Y N -0.341 120.016 120.300 0.096 0.000 2.488 222 Y HA 0.592 5.142 4.550 0.001 0.000 0.325 222 Y C 0.377 176.414 175.900 0.230 0.000 1.204 222 Y CA -0.798 57.338 58.100 0.061 0.000 1.229 222 Y CB 1.887 40.323 38.460 -0.039 0.000 1.274 222 Y HN 0.078 nan 8.280 nan 0.000 0.493 223 A N 1.315 124.347 122.820 0.352 0.000 2.343 223 A HA 0.461 4.782 4.320 0.001 0.000 0.316 223 A C -2.074 175.564 177.584 0.090 0.000 1.104 223 A CA -0.496 51.693 52.037 0.253 0.000 0.768 223 A CB 0.501 19.587 19.000 0.143 0.000 1.213 223 A HN 0.766 nan 8.150 nan 0.000 0.456 224 W N 5.609 126.720 121.300 -0.315 0.000 2.286 224 W HA 0.490 5.150 4.660 0.001 0.000 0.296 224 W C -1.133 175.270 176.519 -0.193 0.000 0.911 224 W CA -1.726 55.392 57.345 -0.379 0.000 1.761 224 W CB -0.071 28.797 29.460 -0.986 0.000 1.820 224 W HN 0.561 nan 8.180 nan 0.000 0.403 225 L N 4.685 125.865 121.223 -0.071 0.000 2.601 225 L HA -0.102 4.238 4.340 0.001 0.000 0.277 225 L C 0.922 177.639 176.870 -0.254 0.000 1.219 225 L CA 0.663 55.369 54.840 -0.224 0.000 0.915 225 L CB 0.015 41.946 42.059 -0.214 0.000 1.160 225 L HN 0.253 nan 8.230 nan 0.000 0.494 226 D N 1.922 122.154 120.400 -0.281 0.000 2.304 226 D HA 0.189 4.829 4.640 0.001 0.000 0.247 226 D C 0.489 176.703 176.300 -0.143 0.000 1.089 226 D CA -0.164 53.681 54.000 -0.258 0.000 0.910 226 D CB 1.128 41.799 40.800 -0.214 0.000 1.199 226 D HN 0.584 nan 8.370 nan 0.000 0.426 227 T N -0.167 114.326 114.554 -0.102 0.000 3.516 227 T HA 0.374 4.724 4.350 0.001 0.000 0.300 227 T C 1.229 175.893 174.700 -0.060 0.000 0.995 227 T CA -0.246 61.818 62.100 -0.059 0.000 0.982 227 T CB 0.356 69.209 68.868 -0.025 0.000 1.199 227 T HN 0.304 nan 8.240 nan 0.000 0.481 228 G N 1.860 110.610 108.800 -0.082 0.000 2.453 228 G HA2 0.283 4.243 3.960 0.001 0.000 0.215 228 G HA3 0.283 4.243 3.960 0.001 0.000 0.215 228 G C 0.774 175.594 174.900 -0.133 0.000 1.147 228 G CA 0.899 45.940 45.100 -0.098 0.000 0.802 228 G HN 0.794 nan 8.290 nan 0.000 0.535 229 T N -4.364 110.115 114.554 -0.125 0.000 2.910 229 T HA 0.418 4.768 4.350 0.001 0.000 0.287 229 T C 0.922 175.541 174.700 -0.134 0.000 1.050 229 T CA -0.628 61.365 62.100 -0.178 0.000 1.011 229 T CB 1.553 70.356 68.868 -0.109 0.000 1.195 229 T HN 0.056 nan 8.240 nan 0.000 0.540 230 H N -0.215 118.854 119.070 -0.003 0.000 2.389 230 H HA -0.045 4.511 4.556 0.001 0.000 0.299 230 H C 2.154 177.483 175.328 0.002 0.000 1.081 230 H CA 1.956 58.007 56.048 0.006 0.000 1.345 230 H CB -0.206 29.564 29.762 0.013 0.000 1.393 230 H HN 0.619 nan 8.280 nan 0.000 0.520 231 Q N 1.318 121.181 119.800 0.105 0.000 2.084 231 Q HA -0.123 4.218 4.340 0.001 0.000 0.202 231 Q C 2.434 178.449 176.000 0.025 0.000 0.978 231 Q CA 2.106 57.943 55.803 0.056 0.000 0.844 231 Q CB -0.158 28.600 28.738 0.034 0.000 0.898 231 Q HN 0.463 nan 8.270 nan 0.000 0.426 232 S N -1.033 114.665 115.700 -0.002 0.000 2.436 232 S HA -0.018 4.453 4.470 0.001 0.000 0.228 232 S C 1.917 176.506 174.600 -0.019 0.000 1.014 232 S CA 0.625 58.808 58.200 -0.027 0.000 0.950 232 S CB -0.364 62.800 63.200 -0.061 0.000 0.784 232 S HN 0.411 nan 8.310 nan 0.000 0.504 233 L N 0.660 121.888 121.223 0.008 0.000 2.093 233 L HA 0.122 4.463 4.340 0.001 0.000 0.208 233 L C 2.571 179.463 176.870 0.037 0.000 1.085 233 L CA 1.233 56.087 54.840 0.023 0.000 0.755 233 L CB -0.372 41.724 42.059 0.061 0.000 0.904 233 L HN 0.346 nan 8.230 nan 0.000 0.435 234 I N -0.352 120.247 120.570 0.049 0.000 2.439 234 I HA -0.231 3.939 4.170 0.001 0.000 0.251 234 I C 2.246 178.387 176.117 0.039 0.000 1.139 234 I CA 1.194 62.524 61.300 0.050 0.000 1.438 234 I CB 0.121 38.152 38.000 0.051 0.000 1.085 234 I HN 0.311 nan 8.210 nan 0.000 0.427 235 E N 0.903 121.120 120.200 0.028 0.000 2.106 235 E HA -0.175 4.176 4.350 0.001 0.000 0.192 235 E C 2.249 178.876 176.600 0.044 0.000 0.984 235 E CA 1.112 57.531 56.400 0.032 0.000 0.806 235 E CB -0.168 29.540 29.700 0.014 0.000 0.750 235 E HN 0.595 nan 8.360 nan 0.000 0.458 236 A N 0.996 123.817 122.820 0.001 0.000 1.902 236 A HA -0.190 4.131 4.320 0.001 0.000 0.217 236 A C 2.355 179.958 177.584 0.032 0.000 1.181 236 A CA 1.643 53.665 52.037 -0.026 0.000 0.623 236 A CB -0.487 18.465 19.000 -0.080 0.000 0.818 236 A HN 0.100 nan 8.150 nan 0.000 0.443 237 S N 0.187 115.911 115.700 0.039 0.000 2.355 237 S HA -0.141 4.329 4.470 0.001 0.000 0.222 237 S C 1.976 176.579 174.600 0.006 0.000 1.031 237 S CA 1.314 59.559 58.200 0.075 0.000 0.993 237 S CB -0.440 62.828 63.200 0.114 0.000 0.859 237 S HN 0.671 nan 8.310 nan 0.000 0.453 238 N N 0.848 119.552 118.700 0.007 0.000 2.120 238 N HA -0.067 4.674 4.740 0.001 0.000 0.188 238 N C 1.423 176.899 175.510 -0.056 0.000 1.024 238 N CA 0.903 53.921 53.050 -0.052 0.000 0.852 238 N CB -0.601 37.881 38.487 -0.009 0.000 1.003 238 N HN 0.397 nan 8.380 nan 0.000 0.424 239 F N 1.971 121.845 119.950 -0.128 0.000 2.026 239 F HA -0.168 4.359 4.527 0.001 0.000 0.296 239 F C 2.149 177.823 175.800 -0.209 0.000 1.133 239 F CA 1.227 59.144 58.000 -0.139 0.000 1.188 239 F CB -0.254 38.688 39.000 -0.096 0.000 0.968 239 F HN -0.118 nan 8.300 nan 0.000 0.476 240 I N 0.895 121.518 120.570 0.087 0.000 2.248 240 I HA -0.344 3.827 4.170 0.001 0.000 0.248 240 I C 2.667 178.616 176.117 -0.280 0.000 1.107 240 I CA 1.625 62.896 61.300 -0.048 0.000 1.373 240 I CB -2.111 35.970 38.000 0.135 0.000 1.055 240 I HN 0.333 nan 8.210 nan 0.000 0.418 241 A N -0.100 122.414 122.820 -0.509 0.000 1.898 241 A HA -0.174 4.146 4.320 0.001 0.000 0.216 241 A C 2.383 179.681 177.584 -0.476 0.000 1.181 241 A CA 2.159 53.661 52.037 -0.890 0.000 0.620 241 A CB -1.030 17.216 19.000 -1.257 0.000 0.819 241 A HN 0.390 nan 8.150 nan 0.000 0.442 242 T N 0.445 114.768 114.554 -0.385 0.000 2.803 242 T HA -0.107 4.243 4.350 0.001 0.000 0.269 242 T C 1.739 176.256 174.700 -0.305 0.000 1.052 242 T CA 1.369 63.285 62.100 -0.307 0.000 1.136 242 T CB -0.255 68.436 68.868 -0.295 0.000 0.864 242 T HN 0.298 nan 8.240 nan 0.000 0.467 243 I N 1.204 121.537 120.570 -0.395 0.000 2.162 243 I HA -0.038 4.132 4.170 0.001 0.000 0.238 243 I C 2.436 178.441 176.117 -0.188 0.000 1.076 243 I CA 1.344 62.441 61.300 -0.338 0.000 1.353 243 I CB -1.154 36.538 38.000 -0.514 0.000 1.063 243 I HN 0.366 nan 8.210 nan 0.000 0.408 244 E N 0.719 120.820 120.200 -0.166 0.000 2.023 244 E HA -0.233 4.118 4.350 0.001 0.000 0.196 244 E C 1.854 178.423 176.600 -0.051 0.000 1.003 244 E CA 1.100 57.456 56.400 -0.073 0.000 0.809 244 E CB -0.147 29.549 29.700 -0.006 0.000 0.755 244 E HN 0.356 nan 8.360 nan 0.000 0.449 245 E N 0.418 120.576 120.200 -0.069 0.000 2.396 245 E HA -0.198 4.152 4.350 0.001 0.000 0.200 245 E C 1.905 178.482 176.600 -0.038 0.000 1.023 245 E CA 0.808 57.187 56.400 -0.035 0.000 0.857 245 E CB -0.058 29.611 29.700 -0.052 0.000 0.775 245 E HN 0.070 nan 8.360 nan 0.000 0.525 246 R N 0.888 121.351 120.500 -0.061 0.000 2.105 246 R HA 0.015 4.356 4.340 0.001 0.000 0.214 246 R C 1.752 178.040 176.300 -0.021 0.000 1.091 246 R CA 1.181 57.252 56.100 -0.048 0.000 1.007 246 R CB -0.057 30.199 30.300 -0.074 0.000 0.912 246 R HN 0.077 nan 8.270 nan 0.000 0.450 247 Q N -0.741 119.052 119.800 -0.013 0.000 2.402 247 Q HA 0.271 4.611 4.340 0.001 0.000 0.206 247 Q C 0.543 176.569 176.000 0.042 0.000 0.919 247 Q CA 0.492 56.305 55.803 0.016 0.000 0.923 247 Q CB 0.696 29.452 28.738 0.029 0.000 1.048 247 Q HN 0.510 nan 8.270 nan 0.000 0.515 248 G N 1.313 110.139 108.800 0.043 0.000 2.160 248 G HA2 -0.265 3.695 3.960 0.001 0.000 0.251 248 G HA3 -0.265 3.695 3.960 0.001 0.000 0.251 248 G C -0.231 174.765 174.900 0.160 0.000 1.008 248 G CA 0.171 45.322 45.100 0.085 0.000 0.724 248 G HN 0.211 nan 8.290 nan 0.000 0.514 249 L N -1.072 120.212 121.223 0.103 0.000 2.323 249 L HA 0.652 4.992 4.340 0.001 0.000 0.265 249 L C 0.418 177.253 176.870 -0.057 0.000 1.012 249 L CA -1.191 53.741 54.840 0.154 0.000 0.820 249 L CB 1.832 43.978 42.059 0.145 0.000 1.334 249 L HN -0.052 nan 8.230 nan 0.000 0.427 250 K N 0.763 121.051 120.400 -0.186 0.000 2.123 250 K HA 0.586 4.906 4.320 0.001 0.000 0.259 250 K C -1.181 175.404 176.600 -0.026 0.000 0.960 250 K CA -0.753 55.364 56.287 -0.284 0.000 0.872 250 K CB 2.457 34.562 32.500 -0.658 0.000 1.079 250 K HN 0.194 nan 8.250 nan 0.000 0.440 251 V N 1.893 121.834 119.914 0.045 0.000 2.427 251 V HA 0.059 4.179 4.120 0.001 0.000 0.286 251 V C 0.207 176.362 176.094 0.101 0.000 1.034 251 V CA -0.198 62.197 62.300 0.159 0.000 0.893 251 V CB 1.226 33.204 31.823 0.259 0.000 0.982 251 V HN 0.988 nan 8.190 nan 0.000 0.452 252 S N 2.192 117.942 115.700 0.085 0.000 3.797 252 S HA -0.183 4.287 4.470 0.001 0.000 0.374 252 S C 0.118 174.655 174.600 -0.106 0.000 0.970 252 S CA 0.624 58.803 58.200 -0.034 0.000 1.177 252 S CB -0.885 62.232 63.200 -0.139 0.000 0.891 252 S HN 1.056 nan 8.310 nan 0.000 0.491 253 C N 2.070 121.338 119.300 -0.053 0.000 2.225 253 C HA 0.484 4.945 4.460 0.001 0.000 0.328 253 C C -0.382 174.508 174.990 -0.167 0.000 1.187 253 C CA -2.076 56.917 59.018 -0.042 0.000 1.665 253 C CB -0.126 27.608 27.740 -0.011 0.000 2.253 253 C HN 0.403 nan 8.230 nan 0.000 0.497 254 P HA -0.169 nan 4.420 nan 0.000 0.214 254 P C 1.312 178.222 177.300 -0.650 0.000 1.169 254 P CA 1.832 64.507 63.100 -0.709 0.000 0.908 254 P CB 0.183 30.969 31.700 -1.524 0.000 0.791 255 E N -0.432 119.348 120.200 -0.699 0.000 2.108 255 E HA -0.265 4.086 4.350 0.001 0.000 0.203 255 E C 2.034 178.582 176.600 -0.085 0.000 1.022 255 E CA 1.765 57.968 56.400 -0.329 0.000 0.823 255 E CB -0.690 29.006 29.700 -0.005 0.000 0.744 255 E HN 0.450 nan 8.360 nan 0.000 0.456 256 E N 0.383 120.558 120.200 -0.041 0.000 2.017 256 E HA -0.202 4.148 4.350 0.001 0.000 0.193 256 E C 2.059 178.651 176.600 -0.012 0.000 0.997 256 E CA 1.442 57.875 56.400 0.054 0.000 0.804 256 E CB -0.204 29.552 29.700 0.095 0.000 0.757 256 E HN 0.237 nan 8.360 nan 0.000 0.448 257 I N 1.166 121.672 120.570 -0.107 0.000 2.151 257 I HA -0.348 3.822 4.170 0.001 0.000 0.243 257 I C 2.657 178.557 176.117 -0.361 0.000 1.080 257 I CA 1.235 62.413 61.300 -0.203 0.000 1.339 257 I CB -0.582 37.312 38.000 -0.176 0.000 1.039 257 I HN 0.282 nan 8.210 nan 0.000 0.409 258 A N 0.854 123.529 122.820 -0.243 0.000 1.892 258 A HA -0.303 4.017 4.320 0.001 0.000 0.218 258 A C 2.254 179.784 177.584 -0.091 0.000 1.188 258 A CA 2.077 54.035 52.037 -0.131 0.000 0.631 258 A CB -1.112 17.977 19.000 0.148 0.000 0.822 258 A HN 0.489 nan 8.150 nan 0.000 0.447 259 F N 0.704 120.579 119.950 -0.126 0.000 2.113 259 F HA -0.131 4.397 4.527 0.001 0.000 0.297 259 F C 2.396 178.120 175.800 -0.127 0.000 1.103 259 F CA 1.703 59.656 58.000 -0.079 0.000 1.248 259 F CB -0.259 38.708 39.000 -0.055 0.000 0.999 259 F HN 0.075 nan 8.300 nan 0.000 0.475 260 R N 0.805 121.063 120.500 -0.402 0.000 2.081 260 R HA -0.094 4.247 4.340 0.001 0.000 0.235 260 R C 1.817 177.854 176.300 -0.438 0.000 1.131 260 R CA 1.379 57.188 56.100 -0.485 0.000 0.960 260 R CB -0.850 29.287 30.300 -0.272 0.000 0.856 260 R HN 0.344 nan 8.270 nan 0.000 0.436 261 K N 0.871 120.963 120.400 -0.513 0.000 2.522 261 K HA 0.074 4.394 4.320 0.001 0.000 0.194 261 K C 0.143 176.542 176.600 -0.335 0.000 1.026 261 K CA -0.135 55.833 56.287 -0.531 0.000 1.119 261 K CB -0.097 31.800 32.500 -1.004 0.000 0.856 261 K HN 0.244 nan 8.250 nan 0.000 0.513 262 N N -0.177 118.370 118.700 -0.256 0.000 2.778 262 N HA -0.220 4.521 4.740 0.001 0.000 0.249 262 N C 0.518 176.150 175.510 0.204 0.000 1.069 262 N CA 0.524 53.553 53.050 -0.036 0.000 0.831 262 N CB -1.192 37.297 38.487 0.004 0.000 1.142 262 N HN 0.321 nan 8.380 nan 0.000 0.573 263 F N 0.620 120.594 119.950 0.041 0.000 2.269 263 F HA -0.042 4.486 4.527 0.001 0.000 0.301 263 F C 1.645 177.513 175.800 0.113 0.000 1.082 263 F CA 0.720 58.766 58.000 0.076 0.000 1.360 263 F CB 0.040 39.094 39.000 0.091 0.000 1.041 263 F HN 0.152 nan 8.300 nan 0.000 0.512 264 I N -2.147 118.613 120.570 0.318 0.000 2.994 264 I HA 0.407 4.578 4.170 0.001 0.000 0.306 264 I C -1.159 175.147 176.117 0.315 0.000 1.195 264 I CA -1.285 60.185 61.300 0.283 0.000 1.001 264 I CB 2.050 40.233 38.000 0.306 0.000 1.244 264 I HN -0.159 nan 8.210 nan 0.000 0.437 265 N N 2.937 121.806 118.700 0.281 0.000 2.604 265 N HA 0.653 5.393 4.740 0.001 0.000 0.297 265 N C 0.767 176.438 175.510 0.270 0.000 1.266 265 N CA -0.252 52.997 53.050 0.333 0.000 0.961 265 N CB 0.936 39.541 38.487 0.196 0.000 1.166 265 N HN 0.795 nan 8.380 nan 0.000 0.601 266 A N -0.412 122.538 122.820 0.217 0.000 1.865 266 A HA -0.242 4.078 4.320 0.001 0.000 0.217 266 A C 1.999 179.531 177.584 -0.086 0.000 1.191 266 A CA 1.760 53.731 52.037 -0.111 0.000 0.623 266 A CB -1.209 17.776 19.000 -0.026 0.000 0.826 266 A HN 0.713 nan 8.150 nan 0.000 0.444 267 Q N -0.236 119.565 119.800 0.002 0.000 2.112 267 Q HA -0.228 4.113 4.340 0.001 0.000 0.206 267 Q C 2.156 178.164 176.000 0.014 0.000 0.987 267 Q CA 2.157 57.964 55.803 0.006 0.000 0.858 267 Q CB -0.410 28.345 28.738 0.029 0.000 0.905 267 Q HN 0.815 nan 8.270 nan 0.000 0.420 268 Q N -0.675 119.152 119.800 0.044 0.000 2.224 268 Q HA -0.091 4.250 4.340 0.001 0.000 0.203 268 Q C 1.996 178.030 176.000 0.058 0.000 0.970 268 Q CA 1.153 56.997 55.803 0.068 0.000 0.865 268 Q CB 0.072 28.879 28.738 0.116 0.000 0.922 268 Q HN 0.237 nan 8.270 nan 0.000 0.445 269 V N 0.997 120.906 119.914 -0.007 0.000 2.358 269 V HA -0.251 3.869 4.120 0.001 0.000 0.246 269 V C 2.119 178.198 176.094 -0.025 0.000 1.047 269 V CA 1.221 63.491 62.300 -0.050 0.000 1.035 269 V CB -0.473 31.186 31.823 -0.274 0.000 0.658 269 V HN 0.369 nan 8.190 nan 0.000 0.452 270 I N 0.373 120.917 120.570 -0.044 0.000 2.163 270 I HA -0.237 3.933 4.170 0.001 0.000 0.243 270 I C 2.523 178.648 176.117 0.014 0.000 1.085 270 I CA 1.694 62.981 61.300 -0.022 0.000 1.347 270 I CB -1.494 36.492 38.000 -0.024 0.000 1.044 270 I HN 0.468 nan 8.210 nan 0.000 0.408 271 E N 0.840 121.054 120.200 0.025 0.000 2.077 271 E HA -0.175 4.175 4.350 0.001 0.000 0.193 271 E C 2.431 179.064 176.600 0.054 0.000 0.989 271 E CA 1.009 57.430 56.400 0.036 0.000 0.800 271 E CB -0.183 29.539 29.700 0.036 0.000 0.746 271 E HN 0.469 nan 8.360 nan 0.000 0.452 272 L N 0.296 121.568 121.223 0.082 0.000 2.141 272 L HA -0.095 4.245 4.340 0.001 0.000 0.209 272 L C 2.451 179.401 176.870 0.133 0.000 1.094 272 L CA 0.853 55.770 54.840 0.127 0.000 0.763 272 L CB -0.326 41.862 42.059 0.216 0.000 0.908 272 L HN 0.120 nan 8.230 nan 0.000 0.437 273 A N 0.020 122.902 122.820 0.103 0.000 2.081 273 A HA 0.120 4.441 4.320 0.001 0.000 0.214 273 A C 2.328 179.957 177.584 0.074 0.000 1.158 273 A CA 0.838 52.936 52.037 0.103 0.000 0.724 273 A CB -0.732 18.308 19.000 0.067 0.000 0.826 273 A HN 0.378 nan 8.150 nan 0.000 0.463 274 G N 1.296 110.127 108.800 0.052 0.000 2.672 274 G HA2 -0.263 3.697 3.960 0.001 0.000 0.218 274 G HA3 -0.263 3.697 3.960 0.001 0.000 0.218 274 G C -0.207 174.717 174.900 0.040 0.000 1.238 274 G CA 1.558 46.681 45.100 0.038 0.000 0.791 274 G HN 0.480 nan 8.290 nan 0.000 0.606 275 P HA 0.008 nan 4.420 nan 0.000 0.219 275 P C 1.394 178.720 177.300 0.043 0.000 1.146 275 P CA 0.693 63.814 63.100 0.035 0.000 0.808 275 P CB -0.053 31.666 31.700 0.031 0.000 0.779 276 L N -1.655 119.607 121.223 0.064 0.000 2.611 276 L HA 0.180 4.520 4.340 0.001 0.000 0.229 276 L C 1.995 178.913 176.870 0.079 0.000 1.137 276 L CA 0.778 55.664 54.840 0.078 0.000 0.901 276 L CB -1.210 40.921 42.059 0.119 0.000 1.098 276 L HN -0.129 nan 8.230 nan 0.000 0.456 277 S N 0.994 116.730 115.700 0.060 0.000 2.493 277 S HA -0.161 4.310 4.470 0.001 0.000 0.243 277 S C 1.400 176.027 174.600 0.044 0.000 0.991 277 S CA 0.961 59.191 58.200 0.049 0.000 0.957 277 S CB -0.233 62.987 63.200 0.034 0.000 0.756 277 S HN 0.630 nan 8.310 nan 0.000 0.521 278 K N 1.942 122.368 120.400 0.043 0.000 2.969 278 K HA 0.244 4.565 4.320 0.001 0.000 0.222 278 K C -0.118 176.507 176.600 0.042 0.000 1.172 278 K CA -0.633 55.676 56.287 0.036 0.000 1.192 278 K CB -0.319 32.197 32.500 0.026 0.000 1.111 278 K HN 0.344 nan 8.250 nan 0.000 0.457 279 N N 0.336 119.071 118.700 0.058 0.000 3.043 279 N HA -0.073 4.667 4.740 0.001 0.000 0.243 279 N C -0.582 174.985 175.510 0.094 0.000 1.347 279 N CA -0.389 52.702 53.050 0.068 0.000 0.896 279 N CB 1.370 39.899 38.487 0.070 0.000 1.501 279 N HN 0.033 nan 8.380 nan 0.000 0.504 280 D N 0.802 121.254 120.400 0.087 0.000 2.106 280 D HA -0.238 4.403 4.640 0.001 0.000 0.191 280 D C 1.566 177.954 176.300 0.146 0.000 0.997 280 D CA 1.820 55.876 54.000 0.093 0.000 0.834 280 D CB -0.333 40.500 40.800 0.055 0.000 0.956 280 D HN 0.559 nan 8.370 nan 0.000 0.448 281 Y N 0.261 120.588 120.300 0.046 0.000 2.151 281 Y HA -0.172 4.379 4.550 0.000 0.000 0.284 281 Y C 2.347 178.329 175.900 0.138 0.000 1.166 281 Y CA 2.204 60.355 58.100 0.085 0.000 1.163 281 Y CB -0.495 37.997 38.460 0.054 0.000 0.974 281 Y HN 0.115 nan 8.280 nan 0.000 0.511 282 G N -0.505 108.485 108.800 0.316 0.000 2.422 282 G HA2 -0.215 3.745 3.960 0.001 0.000 0.218 282 G HA3 -0.215 3.745 3.960 0.001 0.000 0.218 282 G C 1.591 176.565 174.900 0.123 0.000 1.140 282 G CA 0.799 46.030 45.100 0.219 0.000 0.775 282 G HN 0.353 nan 8.290 nan 0.000 0.545 283 K N -0.752 119.713 120.400 0.108 0.000 2.103 283 K HA -0.038 4.283 4.320 0.001 0.000 0.204 283 K C 2.146 178.772 176.600 0.044 0.000 1.052 283 K CA 0.863 57.187 56.287 0.062 0.000 0.945 283 K CB -0.295 32.244 32.500 0.064 0.000 0.722 283 K HN 0.349 nan 8.250 nan 0.000 0.443 284 Y N 2.239 122.507 120.300 -0.053 0.000 2.165 284 Y HA -0.216 4.334 4.550 0.001 0.000 0.286 284 Y C 1.752 177.591 175.900 -0.101 0.000 1.155 284 Y CA 1.334 59.373 58.100 -0.103 0.000 1.164 284 Y CB -0.245 38.088 38.460 -0.211 0.000 0.978 284 Y HN -0.073 nan 8.280 nan 0.000 0.513 285 L N -0.797 120.366 121.223 -0.100 0.000 1.994 285 L HA -0.252 4.089 4.340 0.001 0.000 0.208 285 L C 2.480 179.235 176.870 -0.192 0.000 1.071 285 L CA 1.449 56.203 54.840 -0.143 0.000 0.745 285 L CB -0.832 41.243 42.059 0.027 0.000 0.892 285 L HN 0.245 nan 8.230 nan 0.000 0.431 286 L N -0.098 121.057 121.223 -0.113 0.000 2.017 286 L HA -0.241 4.100 4.340 0.001 0.000 0.208 286 L C 2.669 179.452 176.870 -0.146 0.000 1.073 286 L CA 1.418 56.191 54.840 -0.112 0.000 0.745 286 L CB -0.570 41.457 42.059 -0.053 0.000 0.894 286 L HN 0.246 nan 8.230 nan 0.000 0.432 287 K N 0.231 120.538 120.400 -0.155 0.000 2.211 287 K HA -0.224 4.097 4.320 0.001 0.000 0.204 287 K C 2.215 178.688 176.600 -0.211 0.000 1.047 287 K CA 1.302 57.494 56.287 -0.157 0.000 0.935 287 K CB -0.043 32.373 32.500 -0.140 0.000 0.728 287 K HN 0.214 nan 8.250 nan 0.000 0.452 288 M N 0.775 120.184 119.600 -0.318 0.000 2.175 288 M HA -0.085 4.395 4.480 0.001 0.000 0.264 288 M C 0.566 176.751 176.300 -0.191 0.000 1.063 288 M CA 1.177 56.302 55.300 -0.292 0.000 1.119 288 M CB 0.197 32.572 32.600 -0.375 0.000 1.377 288 M HN -0.011 nan 8.290 nan 0.000 0.415 289 V N 0.000 119.751 119.914 -0.272 0.000 2.409 289 V HA 0.000 4.120 4.120 0.001 0.000 0.244 289 V CA 0.000 62.138 62.300 -0.270 0.000 1.235 289 V CB 0.000 31.565 31.823 -0.430 0.000 1.184 289 V HN 0.000 nan 8.190 nan 0.000 0.556