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 1wa4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQARKLAVDG AIEFTPRVFA DDRGLLILPY QEEAFVEAHG GPLFRVAQTI DATA SEQUENCE HSMSKRGVVR GIHYTVTPPG TAKYVYCARG KAMDIVIDIR VGSPTFGQWD DATA SEQUENCE SVLMDQQDPR AVYLPVGVGH AFVALEDDTV FSYMASRSYV TQDELALSAL DATA SEQUENCE DPALGLPIDI GVEPIVSDRD RVAITLAEAQ RQGLLPDYTT SQEIERRLTA DATA SEQUENCE VPVST 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 0.000 176.359 176.300 0.099 0.000 1.140 1 M CA 0.000 55.347 55.300 0.078 0.000 0.988 1 M CB 0.000 32.648 32.600 0.080 0.000 1.302 2 Q N 2.204 122.064 119.800 0.101 0.000 2.235 2 Q HA 0.884 5.227 4.340 0.005 0.000 0.256 2 Q C -0.903 175.154 176.000 0.095 0.000 0.951 2 Q CA -0.686 55.163 55.803 0.076 0.000 0.890 2 Q CB 2.375 31.130 28.738 0.029 0.000 1.279 2 Q HN 0.686 nan 8.270 nan 0.000 0.444 3 A N 2.199 125.026 122.820 0.012 0.000 2.386 3 A HA 0.734 5.057 4.320 0.005 0.000 0.311 3 A C -1.157 176.316 177.584 -0.186 0.000 1.068 3 A CA -0.627 51.303 52.037 -0.178 0.000 0.743 3 A CB 1.433 20.336 19.000 -0.162 0.000 1.258 3 A HN 0.719 nan 8.150 nan 0.000 0.429 4 R N 2.033 122.374 120.500 -0.264 0.000 2.500 4 R HA 0.329 4.673 4.340 0.005 0.000 0.299 4 R C -1.139 175.060 176.300 -0.167 0.000 1.038 4 R CA -0.447 55.559 56.100 -0.157 0.000 0.903 4 R CB 0.991 31.230 30.300 -0.103 0.000 1.177 4 R HN 0.747 nan 8.270 nan 0.000 0.455 5 K N 4.647 124.977 120.400 -0.116 0.000 2.379 5 K HA 0.167 4.490 4.320 0.005 0.000 0.284 5 K C 0.046 176.621 176.600 -0.041 0.000 1.044 5 K CA -0.032 56.212 56.287 -0.072 0.000 0.974 5 K CB 0.818 33.293 32.500 -0.042 0.000 0.962 5 K HN 0.424 nan 8.250 nan 0.000 0.474 6 L N 1.639 122.853 121.223 -0.016 0.000 2.468 6 L HA 0.132 4.475 4.340 0.005 0.000 0.254 6 L C 1.624 178.493 176.870 -0.002 0.000 1.171 6 L CA -0.152 54.686 54.840 -0.004 0.000 0.809 6 L CB 0.784 42.857 42.059 0.023 0.000 1.155 6 L HN 0.774 nan 8.230 nan 0.000 0.473 7 A N 1.148 123.955 122.820 -0.022 0.000 1.930 7 A HA -0.005 4.318 4.320 0.005 0.000 0.217 7 A C 0.911 178.485 177.584 -0.018 0.000 1.175 7 A CA 0.441 52.455 52.037 -0.039 0.000 0.627 7 A CB -0.370 18.578 19.000 -0.086 0.000 0.815 7 A HN 0.377 nan 8.150 nan 0.000 0.443 8 V N 2.159 122.075 119.914 0.003 0.000 2.475 8 V HA -0.026 4.097 4.120 0.005 0.000 0.292 8 V C 0.154 176.294 176.094 0.077 0.000 1.003 8 V CA 0.087 62.410 62.300 0.039 0.000 1.120 8 V CB -0.118 31.747 31.823 0.070 0.000 0.937 8 V HN 0.564 nan 8.190 nan 0.000 0.476 9 D N 4.638 125.092 120.400 0.090 0.000 2.472 9 D HA 0.348 4.991 4.640 0.005 0.000 0.248 9 D C 1.203 177.620 176.300 0.194 0.000 1.174 9 D CA 1.603 55.681 54.000 0.131 0.000 0.883 9 D CB 0.414 41.299 40.800 0.142 0.000 1.149 9 D HN 0.882 nan 8.370 nan 0.000 0.488 10 G N 2.471 111.383 108.800 0.188 0.000 2.253 10 G HA2 -0.224 3.739 3.960 0.005 0.000 0.251 10 G HA3 -0.224 3.739 3.960 0.005 0.000 0.251 10 G C 0.499 175.591 174.900 0.319 0.000 0.998 10 G CA 0.195 45.456 45.100 0.268 0.000 0.621 10 G HN 0.964 nan 8.290 nan 0.000 0.524 11 A N 0.123 123.071 122.820 0.213 0.000 2.371 11 A HA 0.739 5.062 4.320 0.005 0.000 0.257 11 A C 0.184 177.864 177.584 0.159 0.000 1.089 11 A CA 0.419 52.574 52.037 0.197 0.000 0.794 11 A CB 0.267 19.337 19.000 0.117 0.000 1.029 11 A HN 1.018 nan 8.150 nan 0.000 0.488 12 I N 0.777 121.452 120.570 0.175 0.000 2.607 12 I HA 0.326 4.499 4.170 0.005 0.000 0.290 12 I C -0.275 175.775 176.117 -0.112 0.000 1.129 12 I CA -0.380 60.895 61.300 -0.041 0.000 1.042 12 I CB 2.134 40.029 38.000 -0.174 0.000 1.242 12 I HN 0.779 nan 8.210 nan 0.000 0.421 13 E N 5.560 125.615 120.200 -0.242 0.000 2.156 13 E HA 0.512 4.865 4.350 0.005 0.000 0.279 13 E C -1.820 174.579 176.600 -0.334 0.000 0.965 13 E CA -0.518 55.777 56.400 -0.175 0.000 0.789 13 E CB 1.244 30.897 29.700 -0.079 0.000 1.098 13 E HN 0.369 nan 8.360 nan 0.000 0.397 14 F N 1.683 121.669 119.950 0.060 0.000 2.469 14 F HA 0.308 4.838 4.527 0.004 0.000 0.332 14 F C 0.228 176.048 175.800 0.033 0.000 1.103 14 F CA -0.596 57.451 58.000 0.078 0.000 0.979 14 F CB 2.359 41.464 39.000 0.175 0.000 1.137 14 F HN 0.194 nan 8.300 nan 0.000 0.463 15 T N 4.970 119.636 114.554 0.187 0.000 2.963 15 T HA 0.310 4.663 4.350 0.005 0.000 0.343 15 T C -2.648 172.092 174.700 0.066 0.000 1.146 15 T CA -1.395 60.756 62.100 0.086 0.000 1.016 15 T CB 0.791 69.678 68.868 0.033 0.000 1.046 15 T HN 0.208 nan 8.240 nan 0.000 0.496 16 P HA 0.330 nan 4.420 nan 0.000 0.277 16 P C -0.314 176.930 177.300 -0.094 0.000 1.240 16 P CA -0.727 62.368 63.100 -0.008 0.000 0.798 16 P CB 1.172 32.858 31.700 -0.022 0.000 0.979 17 R N 0.591 120.980 120.500 -0.185 0.000 2.582 17 R HA 0.396 4.739 4.340 0.005 0.000 0.271 17 R C -0.346 175.601 176.300 -0.588 0.000 1.078 17 R CA -0.620 55.215 56.100 -0.441 0.000 1.127 17 R CB 0.360 30.229 30.300 -0.719 0.000 1.038 17 R HN 0.259 nan 8.270 nan 0.000 0.500 18 V N 4.174 123.774 119.914 -0.523 0.000 2.347 18 V HA 0.295 4.418 4.120 0.005 0.000 0.280 18 V C -0.745 175.100 176.094 -0.414 0.000 1.021 18 V CA -0.470 61.632 62.300 -0.331 0.000 0.847 18 V CB 0.582 32.317 31.823 -0.146 0.000 0.990 18 V HN 0.488 nan 8.190 nan 0.000 0.444 19 F N 3.405 123.352 119.950 -0.004 0.000 2.404 19 F HA 0.749 5.279 4.527 0.005 0.000 0.354 19 F C 0.569 176.370 175.800 0.001 0.000 1.122 19 F CA -0.426 57.572 58.000 -0.003 0.000 1.080 19 F CB 1.485 40.480 39.000 -0.008 0.000 1.131 19 F HN 0.527 nan 8.300 nan 0.000 0.471 20 A N 3.050 125.956 122.820 0.143 0.000 2.342 20 A HA 0.786 5.110 4.320 0.005 0.000 0.323 20 A C -1.027 176.605 177.584 0.079 0.000 1.125 20 A CA -0.484 51.604 52.037 0.085 0.000 0.785 20 A CB 1.069 20.095 19.000 0.044 0.000 1.221 20 A HN 0.720 nan 8.150 nan 0.000 0.463 21 D N 0.013 120.449 120.400 0.061 0.000 2.867 21 D HA 0.286 4.929 4.640 0.005 0.000 0.308 21 D C -0.244 176.076 176.300 0.033 0.000 1.202 21 D CA -0.411 53.616 54.000 0.045 0.000 1.035 21 D CB -0.074 40.750 40.800 0.041 0.000 1.427 21 D HN 0.154 nan 8.370 nan 0.000 0.570 22 D N -0.804 119.612 120.400 0.026 0.000 2.221 22 D HA -0.079 4.564 4.640 0.005 0.000 0.204 22 D C 1.650 177.962 176.300 0.021 0.000 0.982 22 D CA 0.971 54.983 54.000 0.021 0.000 0.857 22 D CB 0.050 40.859 40.800 0.016 0.000 0.934 22 D HN 0.325 nan 8.370 nan 0.000 0.475 23 R N -0.652 119.861 120.500 0.023 0.000 2.210 23 R HA 0.289 4.632 4.340 0.005 0.000 0.203 23 R C 1.343 177.660 176.300 0.027 0.000 1.010 23 R CA 0.617 56.731 56.100 0.022 0.000 1.008 23 R CB 0.660 30.972 30.300 0.019 0.000 0.923 23 R HN 0.175 nan 8.270 nan 0.000 0.469 24 G N 0.461 109.281 108.800 0.033 0.000 2.249 24 G HA2 -0.020 3.944 3.960 0.005 0.000 0.089 24 G HA3 -0.020 3.944 3.960 0.005 0.000 0.089 24 G C -1.791 173.138 174.900 0.049 0.000 1.206 24 G CA -0.475 44.648 45.100 0.038 0.000 1.190 24 G HN 0.100 nan 8.290 nan 0.000 0.454 25 L N -0.056 121.201 121.223 0.057 0.000 2.434 25 L HA 0.947 5.291 4.340 0.005 0.000 0.260 25 L C -1.653 175.269 176.870 0.087 0.000 0.983 25 L CA -1.061 53.823 54.840 0.072 0.000 0.820 25 L CB 2.173 44.268 42.059 0.059 0.000 1.361 25 L HN 0.923 nan 8.230 nan 0.000 0.410 26 L N 4.826 126.127 121.223 0.131 0.000 2.438 26 L HA 0.659 5.002 4.340 0.005 0.000 0.270 26 L C -1.568 175.424 176.870 0.204 0.000 0.972 26 L CA -0.366 54.562 54.840 0.147 0.000 0.831 26 L CB 1.780 43.920 42.059 0.136 0.000 1.273 26 L HN 0.680 nan 8.230 nan 0.000 0.405 27 I N 4.985 125.623 120.570 0.112 0.000 2.689 27 I HA 0.360 4.533 4.170 0.005 0.000 0.299 27 I C -1.089 175.035 176.117 0.013 0.000 1.059 27 I CA -0.815 60.527 61.300 0.070 0.000 1.055 27 I CB 2.288 40.278 38.000 -0.016 0.000 1.243 27 I HN 0.362 nan 8.210 nan 0.000 0.425 28 L N 6.807 128.037 121.223 0.012 0.000 2.435 28 L HA 0.359 4.702 4.340 0.005 0.000 0.253 28 L C -1.858 174.940 176.870 -0.121 0.000 1.087 28 L CA -1.865 52.944 54.840 -0.051 0.000 0.950 28 L CB 0.051 42.104 42.059 -0.010 0.000 1.304 28 L HN 0.306 nan 8.230 nan 0.000 0.453 29 P HA -0.133 nan 4.420 nan 0.000 0.220 29 P C -0.354 176.944 177.300 -0.003 0.000 1.148 29 P CA 1.181 64.137 63.100 -0.241 0.000 0.803 29 P CB 0.127 31.345 31.700 -0.803 0.000 0.782 30 Y N 0.242 120.421 120.300 -0.202 0.000 2.376 30 Y HA 0.504 5.059 4.550 0.007 0.000 0.340 30 Y C -0.987 174.703 175.900 -0.350 0.000 0.965 30 Y CA -0.950 56.896 58.100 -0.424 0.000 1.078 30 Y CB 1.399 39.408 38.460 -0.752 0.000 1.193 30 Y HN -0.215 nan 8.280 nan 0.000 0.452 31 Q N 5.220 124.207 119.800 -1.355 0.000 2.269 31 Q HA 0.159 4.502 4.340 0.005 0.000 0.263 31 Q C 0.275 175.668 176.000 -1.012 0.000 0.983 31 Q CA -0.588 54.664 55.803 -0.919 0.000 0.777 31 Q CB 2.392 30.877 28.738 -0.422 0.000 1.273 31 Q HN 0.957 nan 8.270 nan 0.000 0.440 32 E N 2.617 122.364 120.200 -0.755 0.000 2.049 32 E HA -0.282 4.071 4.350 0.005 0.000 0.198 32 E C 0.716 177.219 176.600 -0.162 0.000 1.007 32 E CA 1.931 58.115 56.400 -0.361 0.000 0.809 32 E CB 0.383 30.009 29.700 -0.124 0.000 0.749 32 E HN 0.636 nan 8.360 nan 0.000 0.450 33 E N 0.143 120.259 120.200 -0.140 0.000 2.023 33 E HA -0.255 4.098 4.350 0.005 0.000 0.196 33 E C 2.152 178.732 176.600 -0.034 0.000 1.003 33 E CA 1.059 57.422 56.400 -0.063 0.000 0.809 33 E CB -0.283 29.383 29.700 -0.056 0.000 0.755 33 E HN 0.373 nan 8.360 nan 0.000 0.449 34 A N 1.121 123.907 122.820 -0.057 0.000 1.892 34 A HA -0.226 4.097 4.320 0.005 0.000 0.218 34 A C 2.039 179.703 177.584 0.133 0.000 1.188 34 A CA 1.488 53.550 52.037 0.042 0.000 0.631 34 A CB -0.857 18.176 19.000 0.055 0.000 0.822 34 A HN 0.317 nan 8.150 nan 0.000 0.447 35 F N 0.459 120.290 119.950 -0.199 0.000 2.102 35 F HA -0.152 4.378 4.527 0.005 0.000 0.298 35 F C 2.338 178.188 175.800 0.082 0.000 1.105 35 F CA 2.000 59.941 58.000 -0.099 0.000 1.239 35 F CB -0.298 38.511 39.000 -0.318 0.000 0.991 35 F HN 0.031 nan 8.300 nan 0.000 0.474 36 V N 0.294 120.292 119.914 0.142 0.000 2.343 36 V HA -0.306 3.817 4.120 0.005 0.000 0.247 36 V C 2.313 178.407 176.094 -0.001 0.000 1.051 36 V CA 2.215 64.566 62.300 0.085 0.000 1.036 36 V CB -0.704 31.172 31.823 0.089 0.000 0.654 36 V HN 0.372 nan 8.190 nan 0.000 0.451 37 E N 0.772 120.979 120.200 0.013 0.000 2.077 37 E HA -0.167 4.186 4.350 0.005 0.000 0.193 37 E C 2.093 178.685 176.600 -0.013 0.000 0.989 37 E CA 1.733 58.135 56.400 0.004 0.000 0.800 37 E CB -0.453 29.259 29.700 0.020 0.000 0.746 37 E HN 0.507 nan 8.360 nan 0.000 0.452 38 A N -0.618 122.205 122.820 0.006 0.000 1.898 38 A HA -0.156 4.167 4.320 0.005 0.000 0.216 38 A C 2.164 179.689 177.584 -0.099 0.000 1.181 38 A CA 1.924 53.942 52.037 -0.033 0.000 0.620 38 A CB -0.778 18.229 19.000 0.012 0.000 0.819 38 A HN 0.536 nan 8.150 nan 0.000 0.442 39 H N -2.511 116.356 119.070 -0.338 0.000 2.516 39 H HA 0.316 4.876 4.556 0.006 0.000 0.284 39 H C 1.346 176.562 175.328 -0.186 0.000 0.999 39 H CA 1.526 57.342 56.048 -0.386 0.000 1.303 39 H CB 0.354 29.540 29.762 -0.960 0.000 1.452 39 H HN 0.567 nan 8.280 nan 0.000 0.530 40 G N -1.263 107.405 108.800 -0.220 0.000 2.201 40 G HA2 -0.071 3.892 3.960 0.005 0.000 0.212 40 G HA3 -0.071 3.892 3.960 0.005 0.000 0.212 40 G C 0.559 175.413 174.900 -0.076 0.000 0.994 40 G CA 0.067 45.064 45.100 -0.173 0.000 0.644 40 G HN 0.931 nan 8.290 nan 0.000 0.508 41 G N -0.561 108.262 108.800 0.038 0.000 2.660 41 G HA2 0.804 4.767 3.960 0.005 0.000 0.290 41 G HA3 0.804 4.767 3.960 0.005 0.000 0.290 41 G C -3.236 171.878 174.900 0.358 0.000 1.432 41 G CA -0.194 45.011 45.100 0.175 0.000 0.807 41 G HN 0.280 nan 8.290 nan 0.000 0.485 42 P HA 0.366 nan 4.420 nan 0.000 0.276 42 P C 0.014 177.395 177.300 0.136 0.000 1.261 42 P CA -0.616 62.638 63.100 0.257 0.000 0.800 42 P CB 1.200 32.956 31.700 0.093 0.000 1.066 43 L N 1.221 122.233 121.223 -0.352 0.000 2.516 43 L HA 0.015 4.358 4.340 0.005 0.000 0.288 43 L C 0.469 177.005 176.870 -0.558 0.000 1.246 43 L CA 0.276 54.532 54.840 -0.974 0.000 0.844 43 L CB -0.838 40.223 42.059 -1.663 0.000 1.106 43 L HN 0.235 nan 8.230 nan 0.000 0.509 44 F N 1.750 121.614 119.950 -0.143 0.000 2.586 44 F HA 0.303 4.837 4.527 0.011 0.000 0.344 44 F C 0.719 176.457 175.800 -0.102 0.000 1.188 44 F CA -0.964 57.008 58.000 -0.048 0.000 1.359 44 F CB -0.264 38.744 39.000 0.014 0.000 1.129 44 F HN 0.313 nan 8.300 nan 0.000 0.609 45 R N 1.106 121.703 120.500 0.162 0.000 2.585 45 R HA 0.201 4.544 4.340 0.005 0.000 0.275 45 R C -0.743 175.702 176.300 0.242 0.000 1.018 45 R CA -0.507 55.656 56.100 0.104 0.000 1.072 45 R CB 0.346 30.696 30.300 0.084 0.000 0.953 45 R HN 0.619 nan 8.270 nan 0.000 0.419 46 V N 3.475 123.465 119.914 0.127 0.000 2.408 46 V HA 0.172 4.295 4.120 0.005 0.000 0.267 46 V C 1.201 177.361 176.094 0.110 0.000 1.047 46 V CA 0.222 62.624 62.300 0.171 0.000 0.937 46 V CB 0.962 32.827 31.823 0.069 0.000 0.999 46 V HN 0.892 nan 8.190 nan 0.000 0.472 47 A N 4.294 127.178 122.820 0.107 0.000 2.063 47 A HA 0.269 4.593 4.320 0.005 0.000 0.211 47 A C 0.745 178.363 177.584 0.055 0.000 1.177 47 A CA 0.367 52.439 52.037 0.059 0.000 0.759 47 A CB 0.307 19.325 19.000 0.031 0.000 0.857 47 A HN 0.724 nan 8.150 nan 0.000 0.468 48 Q N -0.505 119.339 119.800 0.072 0.000 2.426 48 Q HA 0.460 4.803 4.340 0.005 0.000 0.278 48 Q C -1.392 174.668 176.000 0.101 0.000 1.007 48 Q CA -0.365 55.481 55.803 0.070 0.000 0.850 48 Q CB 1.738 30.510 28.738 0.057 0.000 1.427 48 Q HN 0.327 nan 8.270 nan 0.000 0.391 49 T N 0.079 114.693 114.554 0.100 0.000 2.932 49 T HA 0.776 5.129 4.350 0.005 0.000 0.289 49 T C -0.316 174.463 174.700 0.132 0.000 1.039 49 T CA -0.729 61.455 62.100 0.140 0.000 1.024 49 T CB 1.032 69.986 68.868 0.143 0.000 1.090 49 T HN 0.416 nan 8.240 nan 0.000 0.496 50 I N 1.813 122.498 120.570 0.191 0.000 2.498 50 I HA 0.363 4.536 4.170 0.005 0.000 0.290 50 I C -0.751 175.542 176.117 0.294 0.000 1.032 50 I CA -0.782 60.621 61.300 0.171 0.000 1.073 50 I CB 1.397 39.399 38.000 0.003 0.000 1.251 50 I HN 0.975 nan 8.210 nan 0.000 0.426 51 H N 3.725 122.878 119.070 0.139 0.000 2.638 51 H HA 0.541 5.099 4.556 0.004 0.000 0.317 51 H C -0.739 174.668 175.328 0.131 0.000 1.006 51 H CA -0.097 56.030 56.048 0.131 0.000 1.222 51 H CB 1.198 31.006 29.762 0.076 0.000 1.419 51 H HN 0.628 nan 8.280 nan 0.000 0.489 52 S N 5.803 121.493 115.700 -0.016 0.000 2.502 52 S HA 0.458 4.931 4.470 0.005 0.000 0.304 52 S C -0.788 173.800 174.600 -0.021 0.000 1.097 52 S CA -0.956 57.297 58.200 0.087 0.000 1.045 52 S CB 0.727 64.087 63.200 0.267 0.000 1.019 52 S HN 0.757 nan 8.310 nan 0.000 0.481 53 M N 4.098 123.730 119.600 0.053 0.000 2.393 53 M HA 0.622 5.106 4.480 0.005 0.000 0.316 53 M C -1.378 174.967 176.300 0.075 0.000 1.087 53 M CA -0.145 55.187 55.300 0.053 0.000 0.937 53 M CB 1.899 34.553 32.600 0.091 0.000 1.668 53 M HN 0.674 nan 8.290 nan 0.000 0.438 54 S N 2.895 118.641 115.700 0.077 0.000 2.568 54 S HA 0.569 5.042 4.470 0.005 0.000 0.293 54 S C -1.105 173.522 174.600 0.044 0.000 1.089 54 S CA -1.007 57.230 58.200 0.062 0.000 0.945 54 S CB 2.133 65.389 63.200 0.093 0.000 1.077 54 S HN 0.675 nan 8.310 nan 0.000 0.485 55 K N 0.933 121.345 120.400 0.020 0.000 2.107 55 K HA 0.302 4.625 4.320 0.005 0.000 0.251 55 K C 0.371 176.976 176.600 0.008 0.000 1.012 55 K CA -0.693 55.602 56.287 0.014 0.000 0.920 55 K CB 0.547 33.047 32.500 0.001 0.000 1.033 55 K HN 0.434 nan 8.250 nan 0.000 0.478 56 R N 0.373 120.878 120.500 0.009 0.000 2.538 56 R HA -0.038 4.306 4.340 0.005 0.000 0.282 56 R C 0.541 176.833 176.300 -0.013 0.000 1.009 56 R CA 1.425 57.528 56.100 0.005 0.000 1.063 56 R CB -0.250 30.054 30.300 0.007 0.000 0.945 56 R HN 0.907 nan 8.270 nan 0.000 0.414 57 G N 2.414 111.201 108.800 -0.022 0.000 2.175 57 G HA2 -0.261 3.702 3.960 0.005 0.000 0.244 57 G HA3 -0.261 3.702 3.960 0.005 0.000 0.244 57 G C -0.006 174.850 174.900 -0.072 0.000 0.982 57 G CA 0.047 45.121 45.100 -0.042 0.000 0.641 57 G HN 0.554 nan 8.290 nan 0.000 0.527 58 V N 1.178 121.044 119.914 -0.080 0.000 2.585 58 V HA 0.419 4.542 4.120 0.005 0.000 0.296 58 V C 0.789 176.744 176.094 -0.231 0.000 1.035 58 V CA 0.002 62.221 62.300 -0.135 0.000 1.084 58 V CB 1.594 33.346 31.823 -0.119 0.000 0.953 58 V HN 0.331 nan 8.190 nan 0.000 0.483 59 V N 6.907 126.661 119.914 -0.267 0.000 2.448 59 V HA 0.538 4.661 4.120 0.005 0.000 0.295 59 V C 0.040 175.864 176.094 -0.450 0.000 1.025 59 V CA -0.790 61.286 62.300 -0.372 0.000 0.859 59 V CB 1.632 33.299 31.823 -0.260 0.000 0.988 59 V HN 0.834 nan 8.190 nan 0.000 0.431 60 R N 3.007 123.075 120.500 -0.721 0.000 2.494 60 R HA 0.824 5.167 4.340 0.005 0.000 0.305 60 R C 0.250 176.136 176.300 -0.690 0.000 0.959 60 R CA -0.206 55.528 56.100 -0.610 0.000 0.864 60 R CB 2.106 32.010 30.300 -0.659 0.000 1.159 60 R HN 1.095 nan 8.270 nan 0.000 0.446 61 G N 2.056 110.342 108.800 -0.856 0.000 2.343 61 G HA2 -0.083 3.880 3.960 0.005 0.000 0.562 61 G HA3 -0.083 3.880 3.960 0.005 0.000 0.562 61 G C -0.869 173.727 174.900 -0.507 0.000 1.269 61 G CA -1.147 43.345 45.100 -1.013 0.000 1.011 61 G HN 0.443 nan 8.290 nan 0.000 0.498 62 I N 1.386 121.783 120.570 -0.289 0.000 2.416 62 I HA 0.325 4.498 4.170 0.005 0.000 0.288 62 I C 0.497 176.566 176.117 -0.079 0.000 1.051 62 I CA -0.230 60.952 61.300 -0.198 0.000 1.375 62 I CB 0.608 38.581 38.000 -0.045 0.000 1.407 62 I HN 0.432 nan 8.210 nan 0.000 0.516 63 H N 5.655 124.815 119.070 0.150 0.000 2.472 63 H HA 0.582 5.151 4.556 0.022 0.000 0.338 63 H C -0.987 174.516 175.328 0.292 0.000 1.133 63 H CA -0.609 55.545 56.048 0.176 0.000 1.216 63 H CB 1.560 31.403 29.762 0.135 0.000 1.497 63 H HN 0.577 nan 8.280 nan 0.000 0.500 64 Y N -1.367 119.048 120.300 0.192 0.000 2.705 64 Y HA 0.602 5.173 4.550 0.034 0.000 0.332 64 Y C -1.363 174.565 175.900 0.047 0.000 1.221 64 Y CA -1.163 57.005 58.100 0.115 0.000 1.059 64 Y CB 1.187 39.706 38.460 0.098 0.000 1.298 64 Y HN 0.427 nan 8.280 nan 0.000 0.459 65 T N 2.126 116.727 114.554 0.077 0.000 2.807 65 T HA 0.445 4.798 4.350 0.005 0.000 0.279 65 T C -0.705 174.011 174.700 0.027 0.000 0.993 65 T CA -0.694 61.358 62.100 -0.080 0.000 0.970 65 T CB 1.517 70.352 68.868 -0.056 0.000 0.950 65 T HN 0.657 nan 8.240 nan 0.000 0.441 66 V N 4.112 123.978 119.914 -0.080 0.000 2.681 66 V HA 0.091 4.215 4.120 0.005 0.000 0.306 66 V C 0.680 176.804 176.094 0.050 0.000 1.077 66 V CA 0.511 62.822 62.300 0.020 0.000 1.224 66 V CB -0.080 31.722 31.823 -0.036 0.000 0.879 66 V HN 0.993 nan 8.190 nan 0.000 0.494 67 T N 7.145 121.756 114.554 0.095 0.000 2.840 67 T HA 0.451 4.804 4.350 0.005 0.000 0.287 67 T C -2.200 172.531 174.700 0.052 0.000 0.991 67 T CA -0.814 61.328 62.100 0.070 0.000 0.964 67 T CB 1.729 70.653 68.868 0.092 0.000 0.954 67 T HN 0.623 nan 8.240 nan 0.000 0.438 68 P HA 0.236 nan 4.420 nan 0.000 0.272 68 P C -1.888 175.415 177.300 0.005 0.000 1.240 68 P CA -1.304 61.806 63.100 0.017 0.000 0.791 68 P CB 0.482 32.189 31.700 0.012 0.000 0.978 69 P HA -0.042 nan 4.420 nan 0.000 0.221 69 P C 0.794 178.091 177.300 -0.005 0.000 1.150 69 P CA 1.222 64.316 63.100 -0.010 0.000 0.800 69 P CB -0.279 31.405 31.700 -0.026 0.000 0.787 70 G N -0.597 108.201 108.800 -0.003 0.000 2.819 70 G HA2 -0.088 3.875 3.960 0.005 0.000 0.682 70 G HA3 -0.088 3.875 3.960 0.005 0.000 0.682 70 G C -0.800 174.080 174.900 -0.034 0.000 1.481 70 G CA -0.321 44.782 45.100 0.005 0.000 0.904 70 G HN 0.339 nan 8.290 nan 0.000 0.563 71 T N 0.419 114.949 114.554 -0.039 0.000 2.952 71 T HA 0.792 5.145 4.350 0.005 0.000 0.305 71 T C 0.287 174.917 174.700 -0.117 0.000 1.064 71 T CA 0.396 62.432 62.100 -0.107 0.000 1.008 71 T CB 1.836 70.642 68.868 -0.104 0.000 1.078 71 T HN 1.967 nan 8.240 nan 0.000 0.459 72 A N 3.111 125.784 122.820 -0.244 0.000 2.312 72 A HA 0.866 5.189 4.320 0.005 0.000 0.328 72 A C -0.333 176.996 177.584 -0.424 0.000 1.158 72 A CA -0.683 51.210 52.037 -0.240 0.000 0.821 72 A CB 0.802 19.795 19.000 -0.011 0.000 1.170 72 A HN 0.766 nan 8.150 nan 0.000 0.490 73 K N -0.083 120.274 120.400 -0.072 0.000 2.443 73 K HA 0.518 4.842 4.320 0.005 0.000 0.251 73 K C -2.051 174.836 176.600 0.478 0.000 0.972 73 K CA -0.486 55.901 56.287 0.167 0.000 0.833 73 K CB 2.464 35.056 32.500 0.153 0.000 1.317 73 K HN 0.654 nan 8.250 nan 0.000 0.441 74 Y N 1.114 121.669 120.300 0.426 0.000 2.329 74 Y HA 0.465 5.017 4.550 0.004 0.000 0.328 74 Y C -1.577 174.417 175.900 0.157 0.000 0.992 74 Y CA -0.805 57.480 58.100 0.308 0.000 1.151 74 Y CB 1.511 40.085 38.460 0.191 0.000 1.150 74 Y HN 0.314 nan 8.280 nan 0.000 0.450 75 V N 8.488 128.292 119.914 -0.182 0.000 2.604 75 V HA 0.628 4.751 4.120 0.005 0.000 0.305 75 V C -1.748 174.138 176.094 -0.348 0.000 1.043 75 V CA -0.577 61.504 62.300 -0.366 0.000 0.888 75 V CB 1.592 32.984 31.823 -0.718 0.000 0.995 75 V HN 0.709 nan 8.190 nan 0.000 0.429 76 Y N 4.398 124.426 120.300 -0.453 0.000 2.536 76 Y HA 0.762 5.316 4.550 0.007 0.000 0.347 76 Y C -0.428 175.110 175.900 -0.602 0.000 1.000 76 Y CA -1.181 56.664 58.100 -0.424 0.000 1.051 76 Y CB 1.408 39.765 38.460 -0.172 0.000 1.259 76 Y HN 0.709 nan 8.280 nan 0.000 0.468 77 C N 3.882 122.818 119.300 -0.607 0.000 2.239 77 C HA 0.776 5.240 4.460 0.005 0.000 0.325 77 C C 1.168 175.937 174.990 -0.368 0.000 1.231 77 C CA 0.278 58.873 59.018 -0.705 0.000 1.652 77 C CB -0.781 26.605 27.740 -0.591 0.000 2.284 77 C HN 1.032 nan 8.230 nan 0.000 0.499 78 A N 5.541 128.072 122.820 -0.482 0.000 2.238 78 A HA 0.383 4.706 4.320 0.005 0.000 0.210 78 A C 0.853 178.405 177.584 -0.053 0.000 1.179 78 A CA 0.261 52.135 52.037 -0.272 0.000 0.827 78 A CB 0.043 18.781 19.000 -0.437 0.000 0.856 78 A HN 0.888 nan 8.150 nan 0.000 0.488 79 R N -2.672 117.796 120.500 -0.054 0.000 2.725 79 R HA 0.453 4.797 4.340 0.005 0.000 0.254 79 R C 0.143 176.454 176.300 0.019 0.000 1.076 79 R CA 0.266 56.369 56.100 0.005 0.000 0.940 79 R CB 0.240 30.552 30.300 0.019 0.000 1.260 79 R HN 1.179 nan 8.270 nan 0.000 0.466 80 G N 2.827 111.647 108.800 0.033 0.000 2.499 80 G HA2 -0.200 3.763 3.960 0.005 0.000 0.232 80 G HA3 -0.200 3.763 3.960 0.005 0.000 0.232 80 G C -1.281 173.650 174.900 0.052 0.000 1.251 80 G CA 0.155 45.283 45.100 0.047 0.000 0.917 80 G HN 0.671 nan 8.290 nan 0.000 0.580 81 K N -0.421 120.023 120.400 0.073 0.000 2.542 81 K HA 0.699 5.023 4.320 0.005 0.000 0.259 81 K C -0.784 175.889 176.600 0.121 0.000 0.932 81 K CA -0.105 56.230 56.287 0.081 0.000 0.820 81 K CB 1.657 34.191 32.500 0.057 0.000 1.345 81 K HN 1.983 nan 8.250 nan 0.000 0.432 82 A N 2.886 125.797 122.820 0.151 0.000 2.572 82 A HA 0.628 4.952 4.320 0.005 0.000 0.295 82 A C -1.654 176.035 177.584 0.174 0.000 1.072 82 A CA -0.773 51.384 52.037 0.200 0.000 0.691 82 A CB 1.665 20.866 19.000 0.336 0.000 1.291 82 A HN 0.659 nan 8.150 nan 0.000 0.404 83 M N 2.035 121.728 119.600 0.155 0.000 2.094 83 M HA 0.392 4.875 4.480 0.005 0.000 0.348 83 M C -0.744 175.675 176.300 0.199 0.000 1.267 83 M CA -0.439 54.942 55.300 0.135 0.000 1.125 83 M CB -0.109 32.530 32.600 0.066 0.000 1.527 83 M HN 0.683 nan 8.290 nan 0.000 0.447 84 D N 4.219 124.763 120.400 0.241 0.000 2.225 84 D HA 0.595 5.239 4.640 0.005 0.000 0.249 84 D C -1.131 175.311 176.300 0.236 0.000 1.052 84 D CA 0.105 54.291 54.000 0.310 0.000 0.909 84 D CB 0.828 41.838 40.800 0.349 0.000 1.186 84 D HN 0.639 nan 8.370 nan 0.000 0.431 85 I N 2.938 123.654 120.570 0.244 0.000 2.548 85 I HA 0.211 4.384 4.170 0.005 0.000 0.287 85 I C -0.835 175.447 176.117 0.275 0.000 1.103 85 I CA -1.112 60.306 61.300 0.197 0.000 1.049 85 I CB 2.020 40.030 38.000 0.016 0.000 1.232 85 I HN 0.099 nan 8.210 nan 0.000 0.429 86 V N 5.728 125.809 119.914 0.279 0.000 2.407 86 V HA 0.520 4.643 4.120 0.005 0.000 0.278 86 V C -0.207 176.026 176.094 0.232 0.000 1.037 86 V CA -0.559 61.891 62.300 0.250 0.000 0.900 86 V CB 1.199 33.134 31.823 0.186 0.000 0.983 86 V HN 0.424 nan 8.190 nan 0.000 0.459 87 I N 3.155 123.834 120.570 0.181 0.000 2.362 87 I HA 0.363 4.537 4.170 0.005 0.000 0.289 87 I C 0.008 176.176 176.117 0.084 0.000 0.994 87 I CA -0.173 61.213 61.300 0.144 0.000 1.158 87 I CB 1.480 39.525 38.000 0.076 0.000 1.315 87 I HN 0.506 nan 8.210 nan 0.000 0.451 88 D N 6.971 127.402 120.400 0.051 0.000 2.383 88 D HA 0.163 4.806 4.640 0.005 0.000 0.245 88 D C 0.851 177.145 176.300 -0.010 0.000 1.263 88 D CA 0.026 54.052 54.000 0.043 0.000 0.936 88 D CB 0.646 41.473 40.800 0.045 0.000 1.053 88 D HN 0.583 nan 8.370 nan 0.000 0.507 89 I N 0.401 121.005 120.570 0.056 0.000 3.904 89 I HA 0.264 4.437 4.170 0.005 0.000 0.333 89 I C 0.148 176.452 176.117 0.311 0.000 1.361 89 I CA -0.579 60.785 61.300 0.107 0.000 1.116 89 I CB 0.124 38.055 38.000 -0.115 0.000 1.028 89 I HN -0.138 nan 8.210 nan 0.000 0.398 90 R N 1.800 122.508 120.500 0.347 0.000 2.220 90 R HA 0.437 4.780 4.340 0.005 0.000 0.340 90 R C -0.416 175.999 176.300 0.192 0.000 1.076 90 R CA -0.556 55.708 56.100 0.274 0.000 0.920 90 R CB 1.416 31.927 30.300 0.351 0.000 1.062 90 R HN 0.110 nan 8.270 nan 0.000 0.469 91 V N 3.189 123.037 119.914 -0.110 0.000 2.540 91 V HA 0.131 4.254 4.120 0.005 0.000 0.297 91 V C 1.490 177.443 176.094 -0.236 0.000 1.024 91 V CA 1.592 63.559 62.300 -0.556 0.000 1.105 91 V CB 0.806 32.381 31.823 -0.413 0.000 0.938 91 V HN 1.156 nan 8.190 nan 0.000 0.482 92 G N 3.734 112.356 108.800 -0.298 0.000 2.232 92 G HA2 -0.244 3.720 3.960 0.005 0.000 0.226 92 G HA3 -0.244 3.720 3.960 0.005 0.000 0.226 92 G C 0.558 175.293 174.900 -0.274 0.000 0.996 92 G CA 0.184 45.202 45.100 -0.137 0.000 0.626 92 G HN 1.013 nan 8.290 nan 0.000 0.509 93 S N 2.097 117.565 115.700 -0.387 0.000 2.560 93 S HA 0.433 4.906 4.470 0.005 0.000 0.284 93 S C 0.141 174.489 174.600 -0.419 0.000 1.327 93 S CA -0.071 57.612 58.200 -0.862 0.000 1.055 93 S CB 1.215 64.212 63.200 -0.339 0.000 0.868 93 S HN 0.238 nan 8.310 nan 0.000 0.506 94 P HA -0.039 nan 4.420 nan 0.000 0.225 94 P C 0.692 177.935 177.300 -0.095 0.000 1.148 94 P CA 1.111 64.102 63.100 -0.183 0.000 0.779 94 P CB -0.305 31.309 31.700 -0.142 0.000 0.780 95 T N -5.139 109.361 114.554 -0.090 0.000 3.228 95 T HA 0.203 4.556 4.350 0.005 0.000 0.278 95 T C 0.074 174.770 174.700 -0.006 0.000 1.014 95 T CA -0.840 61.233 62.100 -0.044 0.000 0.904 95 T CB -1.187 67.656 68.868 -0.041 0.000 1.110 95 T HN -0.176 nan 8.240 nan 0.000 0.541 96 F N 2.853 122.737 119.950 -0.110 0.000 2.623 96 F HA 0.369 4.898 4.527 0.003 0.000 0.386 96 F C 1.511 177.290 175.800 -0.035 0.000 1.068 96 F CA 1.400 59.359 58.000 -0.067 0.000 1.265 96 F CB -0.160 38.796 39.000 -0.074 0.000 1.026 96 F HN 0.493 nan 8.300 nan 0.000 0.568 97 G N 3.696 111.925 108.800 -0.950 0.000 2.234 97 G HA2 -0.284 3.679 3.960 0.005 0.000 0.260 97 G HA3 -0.284 3.679 3.960 0.005 0.000 0.260 97 G C 0.283 175.025 174.900 -0.262 0.000 0.987 97 G CA 0.241 44.923 45.100 -0.695 0.000 0.625 97 G HN 0.742 nan 8.290 nan 0.000 0.532 98 Q N 0.253 119.937 119.800 -0.194 0.000 2.340 98 Q HA 0.465 4.808 4.340 0.005 0.000 0.249 98 Q C 0.464 176.438 176.000 -0.043 0.000 0.957 98 Q CA 0.032 55.735 55.803 -0.167 0.000 0.882 98 Q CB 0.798 29.435 28.738 -0.168 0.000 1.235 98 Q HN 0.662 nan 8.270 nan 0.000 0.439 99 W N 1.027 122.291 121.300 -0.060 0.000 2.799 99 W HA 0.620 5.284 4.660 0.007 0.000 0.349 99 W C -1.191 175.323 176.519 -0.008 0.000 1.100 99 W CA -0.848 56.479 57.345 -0.030 0.000 1.174 99 W CB 1.113 30.553 29.460 -0.032 0.000 1.427 99 W HN 0.437 nan 8.180 nan 0.000 0.547 100 D N 1.289 121.892 120.400 0.338 0.000 2.738 100 D HA 0.317 4.960 4.640 0.005 0.000 0.237 100 D C -0.749 175.809 176.300 0.429 0.000 1.123 100 D CA -0.265 53.877 54.000 0.237 0.000 0.856 100 D CB 2.551 43.411 40.800 0.101 0.000 1.552 100 D HN 0.353 nan 8.370 nan 0.000 0.480 101 S N -0.263 115.679 115.700 0.403 0.000 2.501 101 S HA 0.735 5.208 4.470 0.005 0.000 0.301 101 S C -0.472 174.235 174.600 0.179 0.000 1.096 101 S CA -0.677 57.706 58.200 0.305 0.000 1.063 101 S CB 1.691 65.092 63.200 0.334 0.000 1.042 101 S HN 0.163 nan 8.310 nan 0.000 0.494 102 V N 3.252 123.256 119.914 0.149 0.000 2.487 102 V HA 0.396 4.519 4.120 0.005 0.000 0.298 102 V C -0.468 175.682 176.094 0.093 0.000 1.028 102 V CA -0.819 61.540 62.300 0.098 0.000 0.860 102 V CB 1.426 33.291 31.823 0.069 0.000 0.991 102 V HN 0.922 nan 8.190 nan 0.000 0.427 103 L N 6.811 128.077 121.223 0.072 0.000 2.456 103 L HA 0.359 4.702 4.340 0.005 0.000 0.277 103 L C -0.013 176.881 176.870 0.041 0.000 1.124 103 L CA 0.781 55.659 54.840 0.063 0.000 0.880 103 L CB 0.283 42.373 42.059 0.051 0.000 1.192 103 L HN 0.519 nan 8.230 nan 0.000 0.463 104 M N 5.378 125.006 119.600 0.046 0.000 2.180 104 M HA 0.417 4.900 4.480 0.005 0.000 0.350 104 M C -0.707 175.603 176.300 0.016 0.000 1.125 104 M CA -0.445 54.852 55.300 -0.005 0.000 1.031 104 M CB 1.234 33.803 32.600 -0.051 0.000 1.623 104 M HN 0.715 nan 8.290 nan 0.000 0.451 105 D N 2.215 122.616 120.400 0.001 0.000 2.694 105 D HA 0.122 4.765 4.640 0.005 0.000 0.260 105 D C -0.342 175.964 176.300 0.011 0.000 1.250 105 D CA -0.370 53.638 54.000 0.014 0.000 0.763 105 D CB 0.925 41.739 40.800 0.025 0.000 1.311 105 D HN 0.265 nan 8.370 nan 0.000 0.420 106 Q N -0.008 119.803 119.800 0.017 0.000 2.311 106 Q HA -0.049 4.294 4.340 0.005 0.000 0.203 106 Q C 1.692 177.701 176.000 0.015 0.000 0.954 106 Q CA 1.448 57.264 55.803 0.022 0.000 0.885 106 Q CB -0.165 28.589 28.738 0.027 0.000 0.963 106 Q HN 0.709 nan 8.270 nan 0.000 0.471 107 Q N 0.533 120.339 119.800 0.010 0.000 2.137 107 Q HA -0.055 4.288 4.340 0.005 0.000 0.198 107 Q C -0.219 175.776 176.000 -0.007 0.000 0.960 107 Q CA 1.207 57.012 55.803 0.002 0.000 0.847 107 Q CB 0.521 29.262 28.738 0.004 0.000 0.915 107 Q HN -0.009 nan 8.270 nan 0.000 0.448 108 D N 1.449 121.847 120.400 -0.004 0.000 2.513 108 D HA 0.281 4.924 4.640 0.005 0.000 0.295 108 D C -2.587 173.710 176.300 -0.004 0.000 1.202 108 D CA -1.427 52.567 54.000 -0.011 0.000 0.849 108 D CB 1.411 42.206 40.800 -0.007 0.000 1.116 108 D HN 0.203 nan 8.370 nan 0.000 0.502 109 P HA 0.193 nan 4.420 nan 0.000 0.269 109 P C -0.235 177.073 177.300 0.013 0.000 1.215 109 P CA -0.083 63.026 63.100 0.014 0.000 0.780 109 P CB 1.101 32.824 31.700 0.038 0.000 0.898 110 R N 0.835 121.340 120.500 0.009 0.000 2.725 110 R HA 0.794 5.137 4.340 0.005 0.000 0.277 110 R C -1.060 175.241 176.300 0.002 0.000 0.987 110 R CA -0.716 55.391 56.100 0.012 0.000 0.901 110 R CB 2.170 32.468 30.300 -0.004 0.000 1.207 110 R HN 0.509 nan 8.270 nan 0.000 0.463 111 A N 1.785 124.629 122.820 0.040 0.000 2.355 111 A HA 0.726 5.049 4.320 0.005 0.000 0.324 111 A C -1.125 176.410 177.584 -0.083 0.000 1.117 111 A CA -0.645 51.357 52.037 -0.058 0.000 0.785 111 A CB 1.567 20.555 19.000 -0.020 0.000 1.254 111 A HN 0.387 nan 8.150 nan 0.000 0.453 112 V N 2.041 121.806 119.914 -0.247 0.000 2.444 112 V HA 0.234 4.357 4.120 0.005 0.000 0.294 112 V C -0.856 175.170 176.094 -0.114 0.000 1.022 112 V CA -0.434 61.802 62.300 -0.108 0.000 0.850 112 V CB 1.244 33.030 31.823 -0.061 0.000 0.992 112 V HN 0.825 nan 8.190 nan 0.000 0.426 113 Y N 6.054 126.406 120.300 0.088 0.000 2.393 113 Y HA 0.547 5.102 4.550 0.008 0.000 0.338 113 Y C -0.275 175.765 175.900 0.234 0.000 1.029 113 Y CA -0.328 57.970 58.100 0.330 0.000 1.239 113 Y CB 0.700 39.604 38.460 0.741 0.000 1.170 113 Y HN 0.544 nan 8.280 nan 0.000 0.515 114 L N 10.062 131.030 121.223 -0.425 0.000 2.262 114 L HA 0.424 4.767 4.340 0.005 0.000 0.288 114 L C -2.264 174.221 176.870 -0.641 0.000 1.035 114 L CA -2.237 52.370 54.840 -0.389 0.000 0.820 114 L CB 0.822 42.791 42.059 -0.150 0.000 1.204 114 L HN 0.565 nan 8.230 nan 0.000 0.424 115 P HA -0.023 nan 4.420 nan 0.000 0.269 115 P C -0.203 177.075 177.300 -0.037 0.000 1.217 115 P CA -0.368 62.628 63.100 -0.174 0.000 0.783 115 P CB 0.440 32.198 31.700 0.096 0.000 0.898 116 V N 1.884 121.829 119.914 0.053 0.000 2.681 116 V HA 0.109 4.232 4.120 0.005 0.000 0.306 116 V C 1.797 177.938 176.094 0.079 0.000 1.077 116 V CA 2.153 64.489 62.300 0.059 0.000 1.224 116 V CB -0.866 31.002 31.823 0.075 0.000 0.879 116 V HN 1.065 nan 8.190 nan 0.000 0.494 117 G N 2.919 111.773 108.800 0.091 0.000 2.225 117 G HA2 -0.186 3.778 3.960 0.005 0.000 0.254 117 G HA3 -0.186 3.778 3.960 0.005 0.000 0.254 117 G C 0.196 175.165 174.900 0.116 0.000 0.988 117 G CA 0.227 45.397 45.100 0.116 0.000 0.625 117 G HN 1.712 nan 8.290 nan 0.000 0.527 118 V N -0.104 119.878 119.914 0.113 0.000 2.834 118 V HA 0.866 4.989 4.120 0.005 0.000 0.301 118 V C 0.949 177.129 176.094 0.144 0.000 1.066 118 V CA 0.097 62.464 62.300 0.112 0.000 1.052 118 V CB 1.479 33.367 31.823 0.107 0.000 1.021 118 V HN 1.314 nan 8.190 nan 0.000 0.480 119 G N 1.503 110.382 108.800 0.131 0.000 2.451 119 G HA2 0.486 4.449 3.960 0.005 0.000 0.303 119 G HA3 0.486 4.449 3.960 0.005 0.000 0.303 119 G C -0.852 174.199 174.900 0.252 0.000 1.166 119 G CA -0.513 44.701 45.100 0.190 0.000 0.884 119 G HN 1.175 nan 8.290 nan 0.000 0.514 120 H N -0.050 119.117 119.070 0.162 0.000 2.679 120 H HA 0.641 5.199 4.556 0.002 0.000 0.360 120 H C -0.828 174.571 175.328 0.117 0.000 1.105 120 H CA -0.541 55.618 56.048 0.185 0.000 1.196 120 H CB 1.941 31.872 29.762 0.282 0.000 1.636 120 H HN 0.761 nan 8.280 nan 0.000 0.531 121 A N 3.844 126.487 122.820 -0.294 0.000 2.594 121 A HA 0.680 5.003 4.320 0.005 0.000 0.291 121 A C -1.876 175.571 177.584 -0.228 0.000 1.105 121 A CA -0.532 51.287 52.037 -0.363 0.000 0.694 121 A CB 1.737 20.572 19.000 -0.274 0.000 1.291 121 A HN 0.641 nan 8.150 nan 0.000 0.410 122 F N -1.779 117.946 119.950 -0.375 0.000 2.741 122 F HA 0.711 5.241 4.527 0.005 0.000 0.311 122 F C -1.491 174.160 175.800 -0.248 0.000 1.149 122 F CA -1.145 56.691 58.000 -0.274 0.000 0.930 122 F CB 1.194 40.002 39.000 -0.321 0.000 1.312 122 F HN 0.691 nan 8.300 nan 0.000 0.450 123 V N 2.201 122.121 119.914 0.010 0.000 2.495 123 V HA 0.857 4.980 4.120 0.005 0.000 0.298 123 V C -0.338 175.822 176.094 0.110 0.000 1.031 123 V CA -0.411 61.859 62.300 -0.049 0.000 0.871 123 V CB 1.174 32.952 31.823 -0.075 0.000 0.988 123 V HN 1.380 nan 8.190 nan 0.000 0.432 124 A N 6.459 129.329 122.820 0.082 0.000 2.354 124 A HA 0.531 4.854 4.320 0.005 0.000 0.281 124 A C 0.602 178.219 177.584 0.054 0.000 1.174 124 A CA -0.249 51.854 52.037 0.109 0.000 0.828 124 A CB 0.305 19.363 19.000 0.096 0.000 1.099 124 A HN 0.996 nan 8.150 nan 0.000 0.516 125 L N 1.173 122.434 121.223 0.064 0.000 2.529 125 L HA 0.195 4.538 4.340 0.005 0.000 0.223 125 L C 0.667 177.558 176.870 0.035 0.000 1.113 125 L CA 0.678 55.543 54.840 0.041 0.000 0.861 125 L CB -0.139 41.947 42.059 0.045 0.000 1.012 125 L HN 0.706 nan 8.230 nan 0.000 0.461 126 E N -0.766 119.460 120.200 0.043 0.000 2.393 126 E HA 0.232 4.585 4.350 0.005 0.000 0.273 126 E C -1.221 175.401 176.600 0.038 0.000 0.918 126 E CA -0.940 55.482 56.400 0.036 0.000 0.773 126 E CB 1.997 31.721 29.700 0.039 0.000 1.275 126 E HN -0.085 nan 8.360 nan 0.000 0.451 127 D N 1.477 121.896 120.400 0.030 0.000 2.400 127 D HA 0.013 4.656 4.640 0.005 0.000 0.238 127 D C -0.293 176.030 176.300 0.040 0.000 1.157 127 D CA 0.851 54.869 54.000 0.031 0.000 0.889 127 D CB 0.336 41.151 40.800 0.025 0.000 1.199 127 D HN 0.413 nan 8.370 nan 0.000 0.436 128 D N -0.056 120.371 120.400 0.044 0.000 2.907 128 D HA -0.146 4.497 4.640 0.005 0.000 0.226 128 D C -0.547 175.785 176.300 0.053 0.000 1.141 128 D CA 0.759 54.790 54.000 0.051 0.000 0.779 128 D CB -1.847 38.982 40.800 0.048 0.000 1.095 128 D HN 0.227 nan 8.370 nan 0.000 0.430 129 T N 0.499 115.089 114.554 0.061 0.000 2.761 129 T HA 0.424 4.778 4.350 0.005 0.000 0.296 129 T C 0.546 175.290 174.700 0.073 0.000 0.934 129 T CA -0.342 61.805 62.100 0.077 0.000 1.091 129 T CB 1.682 70.611 68.868 0.102 0.000 0.896 129 T HN -0.107 nan 8.240 nan 0.000 0.515 130 V N 5.237 125.176 119.914 0.043 0.000 2.417 130 V HA 0.485 4.608 4.120 0.005 0.000 0.291 130 V C -0.491 175.587 176.094 -0.026 0.000 1.024 130 V CA -0.883 61.377 62.300 -0.066 0.000 0.861 130 V CB 1.132 32.840 31.823 -0.191 0.000 0.985 130 V HN 0.822 nan 8.190 nan 0.000 0.436 131 F N 2.653 122.374 119.950 -0.381 0.000 2.427 131 F HA 0.535 5.066 4.527 0.007 0.000 0.346 131 F C 0.565 176.124 175.800 -0.400 0.000 1.120 131 F CA -0.304 57.406 58.000 -0.483 0.000 1.033 131 F CB 2.030 40.709 39.000 -0.536 0.000 1.126 131 F HN 0.463 nan 8.300 nan 0.000 0.462 132 S N 4.856 120.266 115.700 -0.483 0.000 2.498 132 S HA 0.567 5.040 4.470 0.005 0.000 0.317 132 S C -1.301 173.235 174.600 -0.107 0.000 1.090 132 S CA -0.331 57.717 58.200 -0.253 0.000 1.089 132 S CB 0.288 63.199 63.200 -0.481 0.000 0.997 132 S HN 0.511 nan 8.310 nan 0.000 0.470 133 Y N 3.274 123.622 120.300 0.079 0.000 2.468 133 Y HA 0.596 5.156 4.550 0.017 0.000 0.342 133 Y C 0.405 176.415 175.900 0.182 0.000 1.021 133 Y CA -1.199 56.989 58.100 0.147 0.000 1.079 133 Y CB 1.788 40.331 38.460 0.139 0.000 1.226 133 Y HN 0.395 nan 8.280 nan 0.000 0.460 134 M N 2.368 122.215 119.600 0.411 0.000 2.436 134 M HA 0.788 5.271 4.480 0.005 0.000 0.331 134 M C -0.774 175.783 176.300 0.427 0.000 1.135 134 M CA -0.757 54.758 55.300 0.358 0.000 0.987 134 M CB 2.113 34.866 32.600 0.255 0.000 1.687 134 M HN 0.750 nan 8.290 nan 0.000 0.445 135 A N 0.767 123.747 122.820 0.266 0.000 2.454 135 A HA 0.619 4.943 4.320 0.005 0.000 0.302 135 A C 0.396 177.828 177.584 -0.253 0.000 1.079 135 A CA -0.606 51.396 52.037 -0.058 0.000 0.731 135 A CB 1.267 20.251 19.000 -0.026 0.000 1.299 135 A HN 0.917 nan 8.150 nan 0.000 0.413 136 S N 0.346 115.581 115.700 -0.776 0.000 2.561 136 S HA 0.103 4.576 4.470 0.005 0.000 0.225 136 S C 0.696 175.192 174.600 -0.173 0.000 0.977 136 S CA 0.741 58.631 58.200 -0.517 0.000 0.926 136 S CB -0.186 62.604 63.200 -0.683 0.000 0.769 136 S HN 0.852 nan 8.310 nan 0.000 0.533 137 R N 0.497 120.909 120.500 -0.146 0.000 2.651 137 R HA 0.508 4.851 4.340 0.005 0.000 0.278 137 R C -1.335 174.943 176.300 -0.036 0.000 1.010 137 R CA -0.360 55.696 56.100 -0.074 0.000 0.896 137 R CB 1.580 31.826 30.300 -0.091 0.000 1.211 137 R HN 0.094 nan 8.270 nan 0.000 0.456 138 S N 2.449 118.143 115.700 -0.009 0.000 2.572 138 S HA 0.013 4.486 4.470 0.005 0.000 0.279 138 S C -0.779 173.837 174.600 0.026 0.000 1.341 138 S CA -0.221 57.994 58.200 0.026 0.000 1.043 138 S CB 0.234 63.451 63.200 0.028 0.000 0.887 138 S HN 0.473 nan 8.310 nan 0.000 0.516 139 Y N 3.159 123.425 120.300 -0.056 0.000 2.537 139 Y HA 0.317 4.831 4.550 -0.060 0.000 0.339 139 Y C -0.487 175.375 175.900 -0.064 0.000 1.066 139 Y CA -0.073 57.985 58.100 -0.071 0.000 1.357 139 Y CB 0.131 38.541 38.460 -0.082 0.000 1.175 139 Y HN 0.301 nan 8.280 nan 0.000 0.525 140 V N 6.627 126.286 119.914 -0.424 0.000 2.407 140 V HA 0.096 4.219 4.120 0.005 0.000 0.291 140 V C 0.916 176.735 176.094 -0.459 0.000 1.018 140 V CA -0.081 62.063 62.300 -0.259 0.000 0.842 140 V CB 1.077 32.799 31.823 -0.168 0.000 0.996 140 V HN 0.926 nan 8.190 nan 0.000 0.426 141 T N 1.259 115.714 114.554 -0.165 0.000 2.759 141 T HA -0.251 4.102 4.350 0.005 0.000 0.269 141 T C 1.458 176.062 174.700 -0.160 0.000 1.042 141 T CA 1.804 63.858 62.100 -0.076 0.000 1.140 141 T CB -0.054 68.879 68.868 0.109 0.000 0.864 141 T HN 0.568 nan 8.240 nan 0.000 0.455 142 Q N 1.750 121.473 119.800 -0.128 0.000 2.051 142 Q HA -0.250 4.094 4.340 0.005 0.000 0.555 142 Q C 1.536 177.433 176.000 -0.172 0.000 0.858 142 Q CA 2.698 58.423 55.803 -0.130 0.000 0.902 142 Q CB -0.856 27.807 28.738 -0.126 0.000 1.100 142 Q HN 0.611 nan 8.270 nan 0.000 0.674 143 D N 0.337 120.620 120.400 -0.195 0.000 2.411 143 D HA -0.096 4.547 4.640 0.005 0.000 0.226 143 D C -0.211 175.912 176.300 -0.296 0.000 0.988 143 D CA 0.676 54.552 54.000 -0.207 0.000 0.938 143 D CB -0.260 40.434 40.800 -0.177 0.000 0.883 143 D HN 0.248 nan 8.370 nan 0.000 0.525 144 E N 0.469 120.451 120.200 -0.363 0.000 2.109 144 E HA 0.391 4.744 4.350 0.005 0.000 0.278 144 E C -0.779 175.628 176.600 -0.322 0.000 0.954 144 E CA -0.355 55.805 56.400 -0.400 0.000 0.779 144 E CB 0.717 30.069 29.700 -0.580 0.000 1.093 144 E HN 0.004 nan 8.360 nan 0.000 0.401 145 L N 2.318 123.269 121.223 -0.453 0.000 2.323 145 L HA 0.908 5.251 4.340 0.005 0.000 0.265 145 L C -0.432 176.298 176.870 -0.234 0.000 1.012 145 L CA -1.429 53.125 54.840 -0.477 0.000 0.820 145 L CB 2.004 43.543 42.059 -0.867 0.000 1.334 145 L HN 0.568 nan 8.230 nan 0.000 0.427 146 A N 1.838 124.661 122.820 0.005 0.000 2.401 146 A HA 0.917 5.240 4.320 0.005 0.000 0.310 146 A C -1.081 176.631 177.584 0.213 0.000 1.075 146 A CA -0.480 51.668 52.037 0.185 0.000 0.746 146 A CB 1.614 20.727 19.000 0.189 0.000 1.277 146 A HN 0.600 nan 8.150 nan 0.000 0.425 147 L N 0.244 121.575 121.223 0.180 0.000 2.301 147 L HA 0.583 4.926 4.340 0.005 0.000 0.264 147 L C 0.588 177.467 176.870 0.015 0.000 1.016 147 L CA -0.901 54.004 54.840 0.108 0.000 0.821 147 L CB 2.096 44.213 42.059 0.096 0.000 1.346 147 L HN 0.648 nan 8.230 nan 0.000 0.429 148 S N 0.221 115.918 115.700 -0.004 0.000 2.465 148 S HA 0.291 4.764 4.470 0.005 0.000 0.280 148 S C 0.883 175.436 174.600 -0.078 0.000 1.232 148 S CA 0.012 58.188 58.200 -0.040 0.000 1.066 148 S CB 0.974 64.155 63.200 -0.031 0.000 0.929 148 S HN 0.669 nan 8.310 nan 0.000 0.494 149 A N 5.251 128.001 122.820 -0.117 0.000 2.016 149 A HA 0.118 4.441 4.320 0.005 0.000 0.217 149 A C 1.460 178.952 177.584 -0.153 0.000 1.162 149 A CA 0.780 52.720 52.037 -0.161 0.000 0.662 149 A CB -0.235 18.636 19.000 -0.214 0.000 0.812 149 A HN 0.710 nan 8.150 nan 0.000 0.450 150 L N 0.343 121.494 121.223 -0.120 0.000 2.591 150 L HA 0.130 4.473 4.340 0.005 0.000 0.228 150 L C 0.361 177.181 176.870 -0.084 0.000 1.133 150 L CA -0.161 54.615 54.840 -0.106 0.000 0.880 150 L CB -0.730 41.276 42.059 -0.089 0.000 1.033 150 L HN 0.263 nan 8.230 nan 0.000 0.450 151 D N 0.789 121.143 120.400 -0.077 0.000 2.570 151 D HA -0.072 4.571 4.640 0.005 0.000 0.243 151 D C -1.422 174.846 176.300 -0.054 0.000 1.171 151 D CA -0.842 53.124 54.000 -0.055 0.000 0.879 151 D CB 1.154 41.926 40.800 -0.048 0.000 1.143 151 D HN 0.028 nan 8.370 nan 0.000 0.511 152 P HA -0.089 nan 4.420 nan 0.000 0.218 152 P C 0.975 178.267 177.300 -0.013 0.000 1.149 152 P CA 1.380 64.464 63.100 -0.027 0.000 0.817 152 P CB 0.096 31.785 31.700 -0.019 0.000 0.785 153 A N -0.878 121.937 122.820 -0.008 0.000 2.024 153 A HA -0.151 4.172 4.320 0.005 0.000 0.220 153 A C 2.111 179.706 177.584 0.018 0.000 1.164 153 A CA 1.324 53.364 52.037 0.005 0.000 0.643 153 A CB -1.446 17.555 19.000 0.002 0.000 0.806 153 A HN 0.167 nan 8.150 nan 0.000 0.451 154 L N -1.575 119.645 121.223 -0.004 0.000 2.168 154 L HA 0.153 4.496 4.340 0.005 0.000 0.203 154 L C 1.767 178.647 176.870 0.016 0.000 1.078 154 L CA 0.601 55.443 54.840 0.003 0.000 0.780 154 L CB -0.544 41.467 42.059 -0.081 0.000 0.939 154 L HN 0.540 nan 8.230 nan 0.000 0.451 155 G N 1.629 110.405 108.800 -0.041 0.000 2.323 155 G HA2 -0.275 3.688 3.960 0.005 0.000 0.292 155 G HA3 -0.275 3.688 3.960 0.005 0.000 0.292 155 G C 0.142 174.909 174.900 -0.221 0.000 1.040 155 G CA -0.044 45.031 45.100 -0.041 0.000 0.942 155 G HN 0.198 nan 8.290 nan 0.000 0.506 156 L N 0.358 121.323 121.223 -0.430 0.000 2.452 156 L HA 0.298 4.641 4.340 0.005 0.000 0.267 156 L C -1.039 175.529 176.870 -0.503 0.000 1.188 156 L CA -1.628 52.736 54.840 -0.793 0.000 0.821 156 L CB 0.491 42.156 42.059 -0.656 0.000 1.102 156 L HN 0.065 nan 8.230 nan 0.000 0.470 157 P HA 0.118 nan 4.420 nan 0.000 0.238 157 P C 0.003 177.187 177.300 -0.193 0.000 1.794 157 P CA -0.076 62.872 63.100 -0.253 0.000 1.088 157 P CB -0.061 31.534 31.700 -0.174 0.000 1.923 158 I N -2.616 117.846 120.570 -0.179 0.000 4.240 158 I HA 0.395 4.568 4.170 0.005 0.000 0.331 158 I C 0.154 176.204 176.117 -0.111 0.000 1.381 158 I CA -0.262 60.947 61.300 -0.153 0.000 1.136 158 I CB 0.070 37.956 38.000 -0.191 0.000 1.137 158 I HN -0.010 nan 8.210 nan 0.000 0.411 159 D N 2.656 123.002 120.400 -0.090 0.000 2.232 159 D HA 0.353 4.997 4.640 0.005 0.000 0.242 159 D C 0.535 176.807 176.300 -0.046 0.000 1.093 159 D CA -0.315 53.645 54.000 -0.066 0.000 0.845 159 D CB 1.868 42.633 40.800 -0.058 0.000 1.124 159 D HN 0.445 nan 8.370 nan 0.000 0.467 160 I N 0.756 121.302 120.570 -0.039 0.000 3.936 160 I HA 0.442 4.615 4.170 0.005 0.000 0.330 160 I C 0.969 177.075 176.117 -0.020 0.000 1.509 160 I CA -0.269 61.016 61.300 -0.025 0.000 1.126 160 I CB 0.675 38.663 38.000 -0.020 0.000 1.115 160 I HN 0.589 nan 8.210 nan 0.000 0.424 161 G N 0.994 109.780 108.800 -0.023 0.000 2.254 161 G HA2 -0.232 3.731 3.960 0.005 0.000 0.225 161 G HA3 -0.232 3.731 3.960 0.005 0.000 0.225 161 G C 0.038 174.925 174.900 -0.020 0.000 1.003 161 G CA 0.099 45.188 45.100 -0.019 0.000 0.622 161 G HN 0.391 nan 8.290 nan 0.000 0.507 162 V N 0.702 120.601 119.914 -0.024 0.000 2.994 162 V HA 0.738 4.861 4.120 0.005 0.000 0.318 162 V C 0.403 176.478 176.094 -0.032 0.000 1.085 162 V CA -0.484 61.801 62.300 -0.025 0.000 0.998 162 V CB 1.800 33.610 31.823 -0.021 0.000 1.063 162 V HN 0.382 nan 8.190 nan 0.000 0.447 163 E N 4.309 124.491 120.200 -0.031 0.000 2.480 163 E HA 0.202 4.555 4.350 0.005 0.000 0.258 163 E C -2.402 174.170 176.600 -0.047 0.000 0.984 163 E CA -0.910 55.468 56.400 -0.037 0.000 0.930 163 E CB 0.628 30.309 29.700 -0.032 0.000 0.936 163 E HN 0.430 nan 8.360 nan 0.000 0.466 164 P HA 0.018 nan 4.420 nan 0.000 0.266 164 P C -0.674 176.582 177.300 -0.072 0.000 1.195 164 P CA 0.427 63.481 63.100 -0.075 0.000 0.768 164 P CB 0.370 32.016 31.700 -0.090 0.000 0.838 165 I N 2.946 123.468 120.570 -0.080 0.000 2.291 165 I HA 0.263 4.436 4.170 0.005 0.000 0.290 165 I C -0.195 175.865 176.117 -0.096 0.000 1.050 165 I CA -0.394 60.861 61.300 -0.074 0.000 1.245 165 I CB 0.754 38.717 38.000 -0.061 0.000 1.405 165 I HN -0.020 nan 8.210 nan 0.000 0.478 166 V N 4.651 124.516 119.914 -0.082 0.000 2.841 166 V HA 0.326 4.449 4.120 0.005 0.000 0.310 166 V C 0.148 176.205 176.094 -0.061 0.000 1.090 166 V CA -0.785 61.462 62.300 -0.089 0.000 0.930 166 V CB 2.409 34.176 31.823 -0.093 0.000 1.014 166 V HN 0.843 nan 8.190 nan 0.000 0.425 167 S N 1.840 117.509 115.700 -0.052 0.000 2.573 167 S HA 0.064 4.537 4.470 0.005 0.000 0.277 167 S C 0.751 175.337 174.600 -0.024 0.000 1.346 167 S CA -0.230 57.952 58.200 -0.030 0.000 1.034 167 S CB 0.558 63.750 63.200 -0.014 0.000 0.879 167 S HN 0.734 nan 8.310 nan 0.000 0.528 168 D N 1.449 121.837 120.400 -0.019 0.000 2.133 168 D HA -0.174 4.469 4.640 0.005 0.000 0.195 168 D C 1.955 178.250 176.300 -0.008 0.000 0.997 168 D CA 1.453 55.444 54.000 -0.015 0.000 0.840 168 D CB -0.263 40.529 40.800 -0.013 0.000 0.947 168 D HN 0.716 nan 8.370 nan 0.000 0.452 169 R N 0.698 121.198 120.500 -0.000 0.000 2.083 169 R HA -0.155 4.188 4.340 0.005 0.000 0.237 169 R C 1.533 177.847 176.300 0.024 0.000 1.137 169 R CA 1.685 57.793 56.100 0.013 0.000 0.951 169 R CB 0.059 30.371 30.300 0.020 0.000 0.851 169 R HN -0.002 nan 8.270 nan 0.000 0.434 170 D N -0.434 119.982 120.400 0.027 0.000 2.178 170 D HA -0.151 4.492 4.640 0.005 0.000 0.202 170 D C 1.858 178.141 176.300 -0.029 0.000 0.974 170 D CA 0.882 54.885 54.000 0.004 0.000 0.841 170 D CB -0.207 40.577 40.800 -0.026 0.000 0.953 170 D HN 0.269 nan 8.370 nan 0.000 0.478 171 R N 0.854 121.336 120.500 -0.029 0.000 2.092 171 R HA -0.090 4.253 4.340 0.005 0.000 0.231 171 R C 1.671 177.957 176.300 -0.023 0.000 1.119 171 R CA 1.220 57.299 56.100 -0.035 0.000 0.970 171 R CB 0.111 30.391 30.300 -0.033 0.000 0.864 171 R HN 0.222 nan 8.270 nan 0.000 0.440 172 V N -1.858 118.049 119.914 -0.012 0.000 3.596 172 V HA 0.443 4.567 4.120 0.005 0.000 0.289 172 V C 0.607 176.703 176.094 0.003 0.000 1.336 172 V CA -0.030 62.267 62.300 -0.005 0.000 1.137 172 V CB -0.201 31.620 31.823 -0.003 0.000 0.966 172 V HN 0.242 nan 8.190 nan 0.000 0.428 173 A N 2.110 124.934 122.820 0.006 0.000 2.540 173 A HA 0.469 4.792 4.320 0.005 0.000 0.239 173 A C 0.545 178.143 177.584 0.023 0.000 1.061 173 A CA 0.058 52.109 52.037 0.023 0.000 0.758 173 A CB -0.250 18.767 19.000 0.029 0.000 0.991 173 A HN 0.935 nan 8.150 nan 0.000 0.502 174 I N 0.510 121.103 120.570 0.039 0.000 3.060 174 I HA 0.389 4.562 4.170 0.005 0.000 0.285 174 I C 0.864 177.004 176.117 0.038 0.000 1.190 174 I CA -0.160 61.163 61.300 0.038 0.000 1.363 174 I CB 0.230 38.259 38.000 0.049 0.000 1.396 174 I HN 0.722 nan 8.210 nan 0.000 0.607 175 T N 2.099 116.670 114.554 0.028 0.000 2.828 175 T HA 0.143 4.496 4.350 0.005 0.000 0.290 175 T C 0.945 175.665 174.700 0.033 0.000 1.019 175 T CA -0.542 61.571 62.100 0.021 0.000 1.031 175 T CB 1.335 70.210 68.868 0.013 0.000 1.001 175 T HN 0.731 nan 8.240 nan 0.000 0.531 176 L N 1.814 123.047 121.223 0.016 0.000 1.997 176 L HA -0.094 4.249 4.340 0.005 0.000 0.216 176 L C 2.746 179.649 176.870 0.055 0.000 1.074 176 L CA 2.688 57.539 54.840 0.018 0.000 0.763 176 L CB -1.551 40.492 42.059 -0.027 0.000 0.890 176 L HN 0.946 nan 8.230 nan 0.000 0.434 177 A N -1.108 121.740 122.820 0.048 0.000 1.877 177 A HA -0.245 4.078 4.320 0.005 0.000 0.216 177 A C 2.246 179.865 177.584 0.059 0.000 1.186 177 A CA 1.726 53.801 52.037 0.063 0.000 0.620 177 A CB -0.797 18.230 19.000 0.044 0.000 0.822 177 A HN 0.561 nan 8.150 nan 0.000 0.443 178 E N 0.375 120.602 120.200 0.047 0.000 2.058 178 E HA -0.116 4.237 4.350 0.005 0.000 0.194 178 E C 2.088 178.722 176.600 0.056 0.000 0.997 178 E CA 1.776 58.203 56.400 0.045 0.000 0.801 178 E CB -0.636 29.086 29.700 0.037 0.000 0.746 178 E HN 0.458 nan 8.360 nan 0.000 0.450 179 A N 0.558 123.420 122.820 0.069 0.000 1.917 179 A HA -0.308 4.016 4.320 0.005 0.000 0.219 179 A C 2.268 179.898 177.584 0.077 0.000 1.182 179 A CA 2.140 54.229 52.037 0.087 0.000 0.633 179 A CB -0.791 18.273 19.000 0.108 0.000 0.819 179 A HN 0.473 nan 8.150 nan 0.000 0.448 180 Q N -0.837 119.011 119.800 0.080 0.000 2.079 180 Q HA -0.168 4.175 4.340 0.005 0.000 0.200 180 Q C 2.386 178.412 176.000 0.044 0.000 0.974 180 Q CA 1.281 57.126 55.803 0.070 0.000 0.840 180 Q CB -0.150 28.657 28.738 0.114 0.000 0.898 180 Q HN 0.639 nan 8.270 nan 0.000 0.430 181 R N 0.046 120.574 120.500 0.046 0.000 2.096 181 R HA -0.177 4.166 4.340 0.005 0.000 0.240 181 R C 2.066 178.383 176.300 0.029 0.000 1.139 181 R CA 2.013 58.133 56.100 0.033 0.000 0.952 181 R CB -0.121 30.198 30.300 0.033 0.000 0.854 181 R HN 0.461 nan 8.270 nan 0.000 0.436 182 Q N -0.943 118.879 119.800 0.037 0.000 2.482 182 Q HA 0.038 4.381 4.340 0.005 0.000 0.209 182 Q C 0.691 176.714 176.000 0.037 0.000 0.961 182 Q CA 0.496 56.321 55.803 0.036 0.000 0.945 182 Q CB 0.555 29.319 28.738 0.043 0.000 1.012 182 Q HN 0.606 nan 8.270 nan 0.000 0.515 183 G N 1.077 109.899 108.800 0.036 0.000 2.225 183 G HA2 -0.271 3.692 3.960 0.005 0.000 0.267 183 G HA3 -0.271 3.692 3.960 0.005 0.000 0.267 183 G C 0.470 175.402 174.900 0.054 0.000 1.024 183 G CA 0.258 45.378 45.100 0.033 0.000 0.784 183 G HN 0.395 nan 8.290 nan 0.000 0.507 184 L N -0.972 120.299 121.223 0.080 0.000 2.558 184 L HA 0.346 4.689 4.340 0.005 0.000 0.225 184 L C 1.623 178.600 176.870 0.178 0.000 1.128 184 L CA 0.009 54.928 54.840 0.132 0.000 0.868 184 L CB -0.041 42.117 42.059 0.165 0.000 1.006 184 L HN 0.242 nan 8.230 nan 0.000 0.454 185 L N 0.418 121.697 121.223 0.093 0.000 2.399 185 L HA 0.316 4.659 4.340 0.005 0.000 0.266 185 L C -1.947 174.955 176.870 0.052 0.000 1.114 185 L CA -2.002 52.850 54.840 0.021 0.000 0.804 185 L CB 0.462 42.529 42.059 0.012 0.000 1.146 185 L HN -0.209 nan 8.230 nan 0.000 0.451 186 P HA -0.011 nan 4.420 nan 0.000 0.267 186 P C -1.125 176.213 177.300 0.063 0.000 1.200 186 P CA -0.137 63.011 63.100 0.079 0.000 0.772 186 P CB 0.426 32.181 31.700 0.092 0.000 0.855 187 D N 0.527 120.964 120.400 0.061 0.000 2.256 187 D HA 0.042 4.686 4.640 0.005 0.000 0.250 187 D C 0.702 177.068 176.300 0.110 0.000 1.093 187 D CA -0.308 53.728 54.000 0.061 0.000 0.882 187 D CB 0.423 41.245 40.800 0.037 0.000 1.185 187 D HN 0.339 nan 8.370 nan 0.000 0.437 188 Y N 2.668 122.970 120.300 0.002 0.000 2.145 188 Y HA -0.178 4.375 4.550 0.004 0.000 0.286 188 Y C 2.012 177.934 175.900 0.036 0.000 1.145 188 Y CA 1.922 60.040 58.100 0.030 0.000 1.148 188 Y CB -0.564 37.910 38.460 0.023 0.000 0.981 188 Y HN 0.482 nan 8.280 nan 0.000 0.507 189 T N -0.457 114.086 114.554 -0.018 0.000 2.652 189 T HA -0.194 4.159 4.350 0.005 0.000 0.267 189 T C 1.769 176.406 174.700 -0.105 0.000 1.039 189 T CA 2.310 64.346 62.100 -0.107 0.000 1.153 189 T CB -0.725 68.149 68.868 0.010 0.000 0.863 189 T HN 0.419 nan 8.240 nan 0.000 0.428 190 T N 1.888 116.419 114.554 -0.039 0.000 2.720 190 T HA -0.104 4.250 4.350 0.005 0.000 0.268 190 T C 2.431 177.113 174.700 -0.030 0.000 1.037 190 T CA 1.443 63.530 62.100 -0.020 0.000 1.144 190 T CB -0.436 68.436 68.868 0.007 0.000 0.864 190 T HN 0.291 nan 8.240 nan 0.000 0.444 191 S N 1.076 116.752 115.700 -0.040 0.000 2.356 191 S HA -0.125 4.349 4.470 0.005 0.000 0.223 191 S C 2.300 176.870 174.600 -0.051 0.000 1.032 191 S CA 0.843 59.031 58.200 -0.019 0.000 1.005 191 S CB -0.318 62.891 63.200 0.016 0.000 0.867 191 S HN 0.434 nan 8.310 nan 0.000 0.449 192 Q N 1.075 120.768 119.800 -0.178 0.000 2.096 192 Q HA -0.138 4.206 4.340 0.005 0.000 0.204 192 Q C 2.048 178.015 176.000 -0.056 0.000 0.982 192 Q CA 1.276 56.978 55.803 -0.167 0.000 0.850 192 Q CB -0.418 28.107 28.738 -0.355 0.000 0.901 192 Q HN 0.670 nan 8.270 nan 0.000 0.422 193 E N 0.232 120.400 120.200 -0.054 0.000 2.051 193 E HA -0.126 4.227 4.350 0.005 0.000 0.192 193 E C 2.158 178.770 176.600 0.021 0.000 0.991 193 E CA 0.778 57.171 56.400 -0.012 0.000 0.799 193 E CB -0.135 29.558 29.700 -0.013 0.000 0.748 193 E HN 0.325 nan 8.360 nan 0.000 0.449 194 I N 1.138 121.723 120.570 0.025 0.000 2.226 194 I HA -0.255 3.918 4.170 0.005 0.000 0.245 194 I C 2.619 178.788 176.117 0.088 0.000 1.100 194 I CA 1.131 62.459 61.300 0.048 0.000 1.374 194 I CB -0.212 37.811 38.000 0.038 0.000 1.057 194 I HN 0.123 nan 8.210 nan 0.000 0.413 195 E N 1.150 121.415 120.200 0.108 0.000 2.077 195 E HA -0.218 4.135 4.350 0.005 0.000 0.193 195 E C 2.381 179.113 176.600 0.220 0.000 0.989 195 E CA 1.058 57.578 56.400 0.199 0.000 0.800 195 E CB 0.109 29.949 29.700 0.234 0.000 0.746 195 E HN 0.397 nan 8.360 nan 0.000 0.452 196 R N -0.113 120.472 120.500 0.142 0.000 2.092 196 R HA -0.019 4.324 4.340 0.005 0.000 0.231 196 R C 2.470 178.839 176.300 0.116 0.000 1.119 196 R CA 0.702 56.874 56.100 0.120 0.000 0.970 196 R CB -0.089 30.246 30.300 0.058 0.000 0.864 196 R HN 0.033 nan 8.270 nan 0.000 0.440 197 R N 0.802 121.360 120.500 0.097 0.000 2.092 197 R HA -0.041 4.302 4.340 0.005 0.000 0.231 197 R C 2.286 178.654 176.300 0.114 0.000 1.119 197 R CA 1.032 57.183 56.100 0.086 0.000 0.970 197 R CB -0.498 29.840 30.300 0.063 0.000 0.864 197 R HN 0.268 nan 8.270 nan 0.000 0.440 198 L N 0.324 121.637 121.223 0.149 0.000 2.093 198 L HA -0.109 4.234 4.340 0.005 0.000 0.208 198 L C 1.679 178.685 176.870 0.226 0.000 1.085 198 L CA 1.685 56.639 54.840 0.189 0.000 0.755 198 L CB -0.359 41.833 42.059 0.221 0.000 0.904 198 L HN 0.237 nan 8.230 nan 0.000 0.435 199 T N -2.774 111.936 114.554 0.261 0.000 3.243 199 T HA 0.517 4.870 4.350 0.005 0.000 0.264 199 T C 0.416 175.240 174.700 0.208 0.000 1.000 199 T CA -0.290 61.980 62.100 0.283 0.000 0.901 199 T CB 0.032 69.191 68.868 0.485 0.000 1.083 199 T HN 0.148 nan 8.240 nan 0.000 0.559 200 A N 1.643 124.549 122.820 0.144 0.000 2.477 200 A HA 0.541 4.864 4.320 0.005 0.000 0.246 200 A C 0.600 178.234 177.584 0.083 0.000 1.078 200 A CA -0.542 51.553 52.037 0.097 0.000 0.770 200 A CB -0.075 18.969 19.000 0.074 0.000 1.011 200 A HN 0.562 nan 8.150 nan 0.000 0.494 201 V N 3.659 123.614 119.914 0.068 0.000 2.599 201 V HA 0.179 4.302 4.120 0.005 0.000 0.300 201 V C -1.939 174.179 176.094 0.040 0.000 1.034 201 V CA -1.144 61.189 62.300 0.055 0.000 1.115 201 V CB -0.236 31.612 31.823 0.041 0.000 0.934 201 V HN 0.818 nan 8.190 nan 0.000 0.485 202 P HA 0.246 nan 4.420 nan 0.000 0.267 202 P C -0.701 176.610 177.300 0.019 0.000 1.205 202 P CA -0.046 63.068 63.100 0.023 0.000 0.765 202 P CB 0.578 32.289 31.700 0.017 0.000 0.828 203 V N 3.170 123.094 119.914 0.016 0.000 2.305 203 V HA 0.322 4.445 4.120 0.005 0.000 0.275 203 V C 0.491 176.591 176.094 0.010 0.000 1.020 203 V CA -0.250 62.057 62.300 0.013 0.000 0.811 203 V CB 0.630 32.461 31.823 0.013 0.000 1.031 203 V HN 0.733 nan 8.190 nan 0.000 0.439 204 S N 2.683 118.387 115.700 0.008 0.000 2.801 204 S HA 0.646 5.119 4.470 0.005 0.000 0.312 204 S C 0.090 174.693 174.600 0.004 0.000 1.112 204 S CA -0.557 57.647 58.200 0.005 0.000 0.943 204 S CB 1.910 65.113 63.200 0.004 0.000 1.269 204 S HN 0.432 nan 8.310 nan 0.000 0.558 205 T N 0.000 114.556 114.554 0.003 0.000 3.816 205 T HA 0.000 4.353 4.350 0.005 0.000 0.228 205 T CA 0.000 62.101 62.100 0.002 0.000 1.349 205 T CB 0.000 68.869 68.868 0.001 0.000 0.612 205 T HN 0.000 nan 8.240 nan 0.000 0.658