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 1xm7_1_B DATA FIRST_RESID -1 DATA SEQUENCE NAMMYFISDT HFYHENIINL NPEVRFKGFE IVILTNLLKV LKPEDTLYHL DATA SEQUENCE GDFTWHFNDK NEYLRIWKAL PGRKILVMGN HDKDKESLKE YFDEIYDFYK DATA SEQUENCE IIEHKGKRIL LSHYPAKDPI TERYPDRQEM VREIYFKENC DLLIHGHVHW DATA SEQUENCE NREGXXcAcK DYRIEcINAN VEWNDYKPIS EREIDKLI 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.534 175.510 0.040 0.000 1.280 -1 N CA 0.000 53.071 53.050 0.034 0.000 0.885 -1 N CB 0.000 38.507 38.487 0.033 0.000 1.341 0 A N 1.440 124.285 122.820 0.041 0.000 2.425 0 A HA 0.573 4.893 4.320 0.000 0.000 0.242 0 A C 0.109 177.716 177.584 0.038 0.000 1.077 0 A CA 0.334 52.398 52.037 0.045 0.000 0.781 0 A CB 0.527 19.552 19.000 0.042 0.000 1.020 0 A HN 0.580 nan 8.150 nan 0.000 0.494 1 M N 0.902 120.522 119.600 0.034 0.000 2.593 1 M HA 0.449 4.930 4.480 0.000 0.000 0.290 1 M C -0.860 175.376 176.300 -0.106 0.000 1.244 1 M CA -0.168 55.092 55.300 -0.066 0.000 0.857 1 M CB 2.274 34.774 32.600 -0.166 0.000 1.738 1 M HN 0.724 nan 8.290 nan 0.000 0.461 2 M N 0.983 120.437 119.600 -0.243 0.000 2.537 2 M HA 0.555 5.035 4.480 0.000 0.000 0.324 2 M C -1.708 174.270 176.300 -0.537 0.000 1.187 2 M CA -0.483 54.684 55.300 -0.221 0.000 0.993 2 M CB 1.676 34.235 32.600 -0.069 0.000 1.666 2 M HN 0.468 nan 8.290 nan 0.000 0.461 3 Y N 0.323 120.377 120.300 -0.409 0.000 2.581 3 Y HA 0.680 5.230 4.550 0.000 0.000 0.345 3 Y C -1.191 174.299 175.900 -0.683 0.000 1.036 3 Y CA -0.850 57.061 58.100 -0.314 0.000 1.042 3 Y CB 1.830 40.227 38.460 -0.104 0.000 1.289 3 Y HN 0.445 nan 8.280 nan 0.000 0.471 4 F N 2.445 122.574 119.950 0.298 0.000 2.561 4 F HA 0.687 5.215 4.527 0.000 0.000 0.313 4 F C -0.673 175.233 175.800 0.177 0.000 1.126 4 F CA -0.740 57.400 58.000 0.234 0.000 0.918 4 F CB 1.938 41.010 39.000 0.120 0.000 1.199 4 F HN 0.290 nan 8.300 nan 0.000 0.444 5 I N 1.249 121.986 120.570 0.279 0.000 2.994 5 I HA 0.774 4.944 4.170 0.000 0.000 0.306 5 I C -1.073 175.010 176.117 -0.058 0.000 1.195 5 I CA -0.197 61.180 61.300 0.129 0.000 1.001 5 I CB 2.304 40.399 38.000 0.159 0.000 1.244 5 I HN 0.605 nan 8.210 nan 0.000 0.437 6 S N 2.528 118.157 115.700 -0.119 0.000 2.615 6 S HA 0.329 4.800 4.470 0.000 0.000 0.269 6 S C -1.409 173.199 174.600 0.013 0.000 1.161 6 S CA -0.357 57.772 58.200 -0.118 0.000 0.817 6 S CB 1.233 64.486 63.200 0.087 0.000 1.131 6 S HN 0.848 nan 8.310 nan 0.000 0.467 7 D N 1.252 121.784 120.400 0.219 0.000 2.737 7 D HA -0.173 4.467 4.640 0.000 0.000 0.233 7 D C 1.243 177.699 176.300 0.261 0.000 1.155 7 D CA 1.216 55.421 54.000 0.342 0.000 0.667 7 D CB -1.704 39.337 40.800 0.402 0.000 1.060 7 D HN 0.812 nan 8.370 nan 0.000 0.427 8 T N -3.330 111.269 114.554 0.076 0.000 2.737 8 T HA -0.276 4.074 4.350 0.000 0.000 0.269 8 T C 0.914 175.484 174.700 -0.216 0.000 1.040 8 T CA 1.710 63.670 62.100 -0.234 0.000 1.142 8 T CB -0.345 68.089 68.868 -0.722 0.000 0.861 8 T HN 0.543 nan 8.240 nan 0.000 0.456 9 H N 0.517 119.478 119.070 -0.182 0.000 2.692 9 H HA -0.099 4.457 4.556 0.000 0.000 0.316 9 H C -0.701 174.625 175.328 -0.003 0.000 1.176 9 H CA 0.150 56.172 56.048 -0.042 0.000 1.142 9 H CB -2.587 27.122 29.762 -0.089 0.000 1.475 9 H HN 0.382 nan 8.280 nan 0.000 0.423 10 F N -0.050 119.874 119.950 -0.042 0.000 2.607 10 F HA 0.046 4.574 4.527 0.000 0.000 0.374 10 F C 1.454 177.213 175.800 -0.069 0.000 1.104 10 F CA 1.087 58.934 58.000 -0.255 0.000 1.296 10 F CB -0.053 38.620 39.000 -0.544 0.000 1.085 10 F HN 0.397 nan 8.300 nan 0.000 0.584 11 Y N -1.321 119.020 120.300 0.068 0.000 4.916 11 Y HA -0.363 4.187 4.550 0.000 0.000 0.247 11 Y C 1.115 177.104 175.900 0.149 0.000 0.962 11 Y CA 1.113 59.231 58.100 0.030 0.000 1.933 11 Y CB -1.958 36.292 38.460 -0.351 0.000 1.451 11 Y HN 0.677 nan 8.280 nan 0.000 0.539 12 H N 1.586 120.707 119.070 0.085 0.000 3.092 12 H HA 0.104 4.660 4.556 0.000 0.000 0.263 12 H C 1.385 176.609 175.328 -0.174 0.000 1.611 12 H CA 0.232 56.035 56.048 -0.409 0.000 1.457 12 H CB 0.319 29.536 29.762 -0.909 0.000 1.731 12 H HN 0.550 nan 8.280 nan 0.000 0.532 13 E N 3.024 123.308 120.200 0.141 0.000 2.110 13 E HA -0.241 4.110 4.350 0.000 0.000 0.193 13 E C 1.706 178.268 176.600 -0.062 0.000 0.988 13 E CA 1.127 57.574 56.400 0.078 0.000 0.804 13 E CB 0.152 29.930 29.700 0.132 0.000 0.745 13 E HN 0.647 nan 8.360 nan 0.000 0.458 14 N N 0.284 118.953 118.700 -0.052 0.000 2.519 14 N HA -0.123 4.617 4.740 0.000 0.000 0.186 14 N C 1.531 176.789 175.510 -0.421 0.000 1.062 14 N CA 0.395 53.367 53.050 -0.129 0.000 0.910 14 N CB -0.100 38.418 38.487 0.051 0.000 0.958 14 N HN 0.229 nan 8.380 nan 0.000 0.445 15 I N 0.587 120.637 120.570 -0.868 0.000 2.454 15 I HA -0.164 4.006 4.170 0.000 0.000 0.254 15 I C 1.428 177.190 176.117 -0.591 0.000 1.156 15 I CA 0.912 61.612 61.300 -1.001 0.000 1.433 15 I CB -0.440 36.796 38.000 -1.272 0.000 1.082 15 I HN 0.261 nan 8.210 nan 0.000 0.432 16 I N 0.264 120.598 120.570 -0.394 0.000 2.546 16 I HA -0.274 3.896 4.170 0.000 0.000 0.255 16 I C 1.772 177.773 176.117 -0.193 0.000 1.163 16 I CA 1.098 62.244 61.300 -0.256 0.000 1.457 16 I CB -0.369 37.564 38.000 -0.113 0.000 1.092 16 I HN 0.303 nan 8.210 nan 0.000 0.434 17 N N 0.482 119.070 118.700 -0.187 0.000 2.251 17 N HA 0.010 4.750 4.740 0.000 0.000 0.181 17 N C 1.898 177.323 175.510 -0.141 0.000 1.019 17 N CA 0.604 53.578 53.050 -0.125 0.000 0.862 17 N CB 0.127 38.563 38.487 -0.085 0.000 0.992 17 N HN 0.178 nan 8.380 nan 0.000 0.429 18 L N 0.544 121.640 121.223 -0.212 0.000 2.005 18 L HA -0.068 4.273 4.340 0.000 0.000 0.207 18 L C 0.147 176.900 176.870 -0.195 0.000 1.072 18 L CA 0.893 55.611 54.840 -0.203 0.000 0.744 18 L CB -0.287 41.598 42.059 -0.290 0.000 0.895 18 L HN 0.211 nan 8.230 nan 0.000 0.433 19 N N -0.183 118.354 118.700 -0.270 0.000 3.012 19 N HA 0.183 4.923 4.740 0.000 0.000 0.270 19 N C -2.046 173.354 175.510 -0.183 0.000 1.469 19 N CA -1.180 51.747 53.050 -0.205 0.000 0.928 19 N CB 0.970 39.282 38.487 -0.291 0.000 1.219 19 N HN 0.010 nan 8.380 nan 0.000 0.492 20 P HA -0.083 nan 4.420 nan 0.000 0.220 20 P C 1.253 178.491 177.300 -0.103 0.000 1.148 20 P CA 1.032 64.075 63.100 -0.096 0.000 0.803 20 P CB 0.689 32.355 31.700 -0.057 0.000 0.782 21 E N -0.816 119.314 120.200 -0.118 0.000 2.076 21 E HA -0.052 4.298 4.350 0.000 0.000 0.190 21 E C 1.912 178.246 176.600 -0.443 0.000 0.979 21 E CA 0.859 57.119 56.400 -0.233 0.000 0.807 21 E CB -0.777 28.825 29.700 -0.162 0.000 0.761 21 E HN 0.093 nan 8.360 nan 0.000 0.454 22 V N 0.390 119.998 119.914 -0.510 0.000 3.085 22 V HA 0.075 4.195 4.120 0.000 0.000 0.245 22 V C 0.594 176.643 176.094 -0.074 0.000 1.114 22 V CA 0.241 62.248 62.300 -0.490 0.000 1.108 22 V CB 0.244 31.612 31.823 -0.759 0.000 0.798 22 V HN -0.004 nan 8.190 nan 0.000 0.471 23 R N 1.001 121.415 120.500 -0.144 0.000 2.500 23 R HA 0.505 4.845 4.340 0.000 0.000 0.275 23 R C -0.768 175.523 176.300 -0.014 0.000 1.051 23 R CA -0.161 55.813 56.100 -0.210 0.000 1.088 23 R CB 1.158 31.165 30.300 -0.488 0.000 1.063 23 R HN 0.474 nan 8.270 nan 0.000 0.511 24 F N -2.231 117.626 119.950 -0.155 0.000 2.713 24 F HA 0.437 4.965 4.527 0.000 0.000 0.311 24 F C -0.635 175.200 175.800 0.058 0.000 1.141 24 F CA -1.607 56.352 58.000 -0.068 0.000 0.939 24 F CB 0.914 39.848 39.000 -0.110 0.000 1.325 24 F HN 0.123 nan 8.300 nan 0.000 0.453 25 K N 1.130 121.602 120.400 0.119 0.000 2.447 25 K HA 0.479 4.799 4.320 0.000 0.000 0.281 25 K C 0.781 177.370 176.600 -0.017 0.000 1.031 25 K CA 1.388 57.685 56.287 0.017 0.000 1.019 25 K CB 0.262 32.793 32.500 0.053 0.000 0.918 25 K HN 1.422 nan 8.250 nan 0.000 0.476 26 G N 3.990 112.633 108.800 -0.262 0.000 2.131 26 G HA2 -0.279 3.681 3.960 0.000 0.000 0.223 26 G HA3 -0.279 3.681 3.960 0.000 0.000 0.223 26 G C 0.402 175.008 174.900 -0.490 0.000 0.990 26 G CA 0.265 45.205 45.100 -0.267 0.000 0.671 26 G HN 0.692 nan 8.290 nan 0.000 0.521 27 F N 0.562 119.934 119.950 -0.962 0.000 2.293 27 F HA 0.276 4.803 4.527 0.000 0.000 0.300 27 F C 1.892 177.301 175.800 -0.651 0.000 1.086 27 F CA 1.462 58.698 58.000 -1.273 0.000 1.375 27 F CB -0.450 37.591 39.000 -1.598 0.000 1.045 27 F HN 0.246 nan 8.300 nan 0.000 0.516 28 E N 1.034 120.550 120.200 -1.140 0.000 2.110 28 E HA -0.135 4.215 4.350 0.000 0.000 0.193 28 E C 2.042 178.367 176.600 -0.459 0.000 0.988 28 E CA 1.372 57.290 56.400 -0.803 0.000 0.804 28 E CB -0.411 28.361 29.700 -1.546 0.000 0.745 28 E HN 0.366 nan 8.360 nan 0.000 0.458 29 I N -0.070 120.234 120.570 -0.442 0.000 2.315 29 I HA -0.207 3.963 4.170 0.000 0.000 0.248 29 I C 1.995 178.077 176.117 -0.059 0.000 1.117 29 I CA 0.791 61.985 61.300 -0.177 0.000 1.404 29 I CB -0.404 37.541 38.000 -0.092 0.000 1.071 29 I HN -0.016 nan 8.210 nan 0.000 0.419 30 V N 0.647 120.531 119.914 -0.049 0.000 2.287 30 V HA -0.296 3.825 4.120 0.000 0.000 0.248 30 V C 2.408 178.562 176.094 0.100 0.000 1.053 30 V CA 1.965 64.294 62.300 0.048 0.000 1.027 30 V CB -0.551 31.328 31.823 0.092 0.000 0.646 30 V HN 0.305 nan 8.190 nan 0.000 0.447 31 I N -0.431 120.211 120.570 0.120 0.000 2.127 31 I HA -0.282 3.888 4.170 0.000 0.000 0.241 31 I C 2.407 178.653 176.117 0.216 0.000 1.075 31 I CA 1.771 63.210 61.300 0.231 0.000 1.334 31 I CB -0.432 37.743 38.000 0.292 0.000 1.040 31 I HN 0.241 nan 8.210 nan 0.000 0.405 32 L N 0.003 121.340 121.223 0.189 0.000 2.079 32 L HA -0.223 4.117 4.340 0.000 0.000 0.210 32 L C 2.651 179.569 176.870 0.079 0.000 1.081 32 L CA 1.531 56.461 54.840 0.150 0.000 0.752 32 L CB -0.879 41.229 42.059 0.081 0.000 0.896 32 L HN 0.303 nan 8.230 nan 0.000 0.433 33 T N -0.550 114.041 114.554 0.062 0.000 2.674 33 T HA -0.177 4.173 4.350 0.000 0.000 0.265 33 T C 1.614 176.339 174.700 0.043 0.000 1.039 33 T CA 1.815 63.940 62.100 0.042 0.000 1.150 33 T CB -0.380 68.512 68.868 0.040 0.000 0.864 33 T HN 0.442 nan 8.240 nan 0.000 0.427 34 N N 0.622 119.365 118.700 0.072 0.000 2.223 34 N HA 0.009 4.749 4.740 0.000 0.000 0.185 34 N C 1.823 177.347 175.510 0.024 0.000 1.016 34 N CA 0.727 53.817 53.050 0.067 0.000 0.863 34 N CB -0.198 38.359 38.487 0.116 0.000 0.983 34 N HN 0.279 nan 8.380 nan 0.000 0.429 35 L N 0.368 121.608 121.223 0.027 0.000 2.044 35 L HA -0.100 4.240 4.340 0.000 0.000 0.205 35 L C 2.316 179.118 176.870 -0.113 0.000 1.075 35 L CA 0.436 55.240 54.840 -0.059 0.000 0.747 35 L CB -0.399 41.655 42.059 -0.007 0.000 0.903 35 L HN 0.216 nan 8.230 nan 0.000 0.435 36 L N 1.167 122.355 121.223 -0.059 0.000 2.013 36 L HA -0.230 4.110 4.340 0.000 0.000 0.212 36 L C 2.204 179.035 176.870 -0.065 0.000 1.073 36 L CA 1.890 56.691 54.840 -0.065 0.000 0.753 36 L CB -0.670 41.372 42.059 -0.028 0.000 0.890 36 L HN 0.281 nan 8.230 nan 0.000 0.432 37 K N -1.580 118.794 120.400 -0.043 0.000 2.665 37 K HA 0.101 4.421 4.320 0.000 0.000 0.214 37 K C 0.860 177.437 176.600 -0.040 0.000 1.032 37 K CA 0.684 56.953 56.287 -0.029 0.000 1.198 37 K CB 0.234 32.732 32.500 -0.003 0.000 0.941 37 K HN 0.316 nan 8.250 nan 0.000 0.491 38 V N 0.013 119.866 119.914 -0.100 0.000 3.119 38 V HA 0.173 4.293 4.120 0.000 0.000 0.245 38 V C -0.227 175.727 176.094 -0.234 0.000 1.598 38 V CA -0.259 61.964 62.300 -0.128 0.000 1.116 38 V CB 0.397 32.123 31.823 -0.161 0.000 0.981 38 V HN 0.264 nan 8.190 nan 0.000 0.430 39 L N 3.071 124.106 121.223 -0.313 0.000 2.380 39 L HA 0.406 4.747 4.340 0.000 0.000 0.273 39 L C -0.124 176.666 176.870 -0.134 0.000 1.138 39 L CA 0.327 54.986 54.840 -0.300 0.000 0.832 39 L CB 0.565 42.432 42.059 -0.319 0.000 1.124 39 L HN 0.151 nan 8.230 nan 0.000 0.454 40 K N 3.492 123.851 120.400 -0.068 0.000 2.340 40 K HA 0.381 4.701 4.320 0.000 0.000 0.244 40 K C -1.938 174.640 176.600 -0.037 0.000 0.973 40 K CA -2.018 54.251 56.287 -0.031 0.000 0.828 40 K CB 1.437 33.945 32.500 0.013 0.000 1.226 40 K HN 0.049 nan 8.250 nan 0.000 0.437 41 P HA -0.237 nan 4.420 nan 0.000 0.217 41 P C 0.884 178.168 177.300 -0.027 0.000 1.151 41 P CA 1.524 64.601 63.100 -0.039 0.000 0.849 41 P CB 0.349 32.031 31.700 -0.030 0.000 0.787 42 E N -1.029 119.167 120.200 -0.006 0.000 2.435 42 E HA -0.028 4.322 4.350 0.000 0.000 0.195 42 E C 0.136 176.745 176.600 0.014 0.000 1.029 42 E CA 0.572 56.974 56.400 0.004 0.000 0.865 42 E CB -0.777 28.932 29.700 0.015 0.000 0.833 42 E HN 0.233 nan 8.360 nan 0.000 0.510 43 D N 1.473 121.889 120.400 0.027 0.000 2.384 43 D HA 0.228 4.868 4.640 0.000 0.000 0.244 43 D C -0.339 175.960 176.300 -0.000 0.000 1.251 43 D CA 0.335 54.374 54.000 0.066 0.000 0.961 43 D CB 0.758 41.668 40.800 0.183 0.000 1.116 43 D HN -0.157 nan 8.370 nan 0.000 0.484 44 T N 0.647 115.197 114.554 -0.007 0.000 2.881 44 T HA 0.431 4.781 4.350 0.000 0.000 0.290 44 T C -0.849 173.729 174.700 -0.204 0.000 1.000 44 T CA -0.592 61.413 62.100 -0.159 0.000 0.978 44 T CB 1.231 69.951 68.868 -0.246 0.000 0.997 44 T HN 0.125 nan 8.240 nan 0.000 0.443 45 L N 3.954 125.027 121.223 -0.250 0.000 2.296 45 L HA 0.599 4.939 4.340 0.000 0.000 0.286 45 L C -1.675 175.098 176.870 -0.163 0.000 1.023 45 L CA -0.614 54.137 54.840 -0.147 0.000 0.812 45 L CB 0.518 42.519 42.059 -0.097 0.000 1.223 45 L HN 0.629 nan 8.230 nan 0.000 0.421 46 Y N 4.511 124.810 120.300 -0.002 0.000 2.342 46 Y HA 0.373 4.923 4.550 0.000 0.000 0.338 46 Y C -0.074 176.013 175.900 0.313 0.000 0.965 46 Y CA -0.376 57.809 58.100 0.141 0.000 1.159 46 Y CB 0.753 39.238 38.460 0.041 0.000 1.157 46 Y HN 0.513 nan 8.280 nan 0.000 0.486 47 H N 5.356 124.712 119.070 0.476 0.000 2.519 47 H HA 0.316 4.872 4.556 0.000 0.000 0.316 47 H C -0.372 175.131 175.328 0.293 0.000 1.065 47 H CA -0.521 55.791 56.048 0.440 0.000 1.264 47 H CB 1.045 31.139 29.762 0.553 0.000 1.413 47 H HN 0.814 nan 8.280 nan 0.000 0.465 48 L N 4.829 126.307 121.223 0.424 0.000 2.928 48 L HA 0.299 4.639 4.340 0.000 0.000 0.236 48 L C 0.669 177.795 176.870 0.426 0.000 1.290 48 L CA 0.099 55.166 54.840 0.379 0.000 1.099 48 L CB -0.077 42.150 42.059 0.279 0.000 1.437 48 L HN 0.869 nan 8.230 nan 0.000 0.493 49 G N -0.699 108.377 108.800 0.460 0.000 2.742 49 G HA2 -0.030 3.930 3.960 0.000 0.000 0.686 49 G HA3 -0.030 3.930 3.960 0.000 0.000 0.686 49 G C -0.668 174.299 174.900 0.112 0.000 1.220 49 G CA -1.088 44.050 45.100 0.063 0.000 0.783 49 G HN 0.236 nan 8.290 nan 0.000 0.646 50 D N -0.790 119.558 120.400 -0.087 0.000 2.872 50 D HA -0.170 4.470 4.640 0.000 0.000 0.248 50 D C 0.743 177.060 176.300 0.028 0.000 1.104 50 D CA 1.502 55.475 54.000 -0.045 0.000 0.784 50 D CB -1.183 39.558 40.800 -0.098 0.000 1.036 50 D HN 0.839 nan 8.370 nan 0.000 0.426 51 F N 0.580 120.423 119.950 -0.180 0.000 2.009 51 F HA 0.032 4.559 4.527 0.000 0.000 0.293 51 F C 1.482 177.257 175.800 -0.041 0.000 1.156 51 F CA 1.851 59.707 58.000 -0.241 0.000 1.168 51 F CB -0.042 38.795 39.000 -0.272 0.000 0.981 51 F HN 0.128 nan 8.300 nan 0.000 0.475 52 T N -0.874 113.517 114.554 -0.272 0.000 2.916 52 T HA 0.123 4.473 4.350 0.000 0.000 0.292 52 T C 0.270 174.924 174.700 -0.077 0.000 1.055 52 T CA -0.655 61.265 62.100 -0.300 0.000 1.009 52 T CB 0.652 69.179 68.868 -0.569 0.000 1.118 52 T HN 0.434 nan 8.240 nan 0.000 0.497 53 W N 2.206 123.334 121.300 -0.285 0.000 2.523 53 W HA 0.069 4.729 4.660 0.000 0.000 0.278 53 W C 0.499 176.867 176.519 -0.252 0.000 1.236 53 W CA 0.778 57.981 57.345 -0.236 0.000 1.306 53 W CB 0.300 29.708 29.460 -0.087 0.000 1.101 53 W HN 0.901 nan 8.180 nan 0.000 0.577 54 H N -5.989 112.936 119.070 -0.241 0.000 2.918 54 H HA 0.265 4.821 4.556 0.000 0.000 0.303 54 H C -0.967 174.000 175.328 -0.602 0.000 1.380 54 H CA -0.944 54.855 56.048 -0.415 0.000 1.134 54 H CB 0.055 29.690 29.762 -0.212 0.000 1.842 54 H HN -0.223 nan 8.280 nan 0.000 0.533 55 F N -0.439 119.610 119.950 0.165 0.000 2.708 55 F HA 0.282 4.809 4.527 0.000 0.000 0.300 55 F C 0.768 176.609 175.800 0.068 0.000 1.118 55 F CA -0.367 57.693 58.000 0.100 0.000 1.307 55 F CB 0.338 39.428 39.000 0.151 0.000 0.986 55 F HN 0.636 nan 8.300 nan 0.000 0.522 56 N N 1.487 120.322 118.700 0.224 0.000 2.868 56 N HA -0.053 4.688 4.740 0.000 0.000 0.252 56 N C -0.205 175.199 175.510 -0.176 0.000 1.130 56 N CA -0.054 53.003 53.050 0.013 0.000 1.026 56 N CB 0.103 38.501 38.487 -0.149 0.000 1.335 56 N HN 0.007 nan 8.380 nan 0.000 0.516 57 D N 2.942 123.290 120.400 -0.086 0.000 2.817 57 D HA -0.072 4.568 4.640 0.000 0.000 0.226 57 D C 1.413 177.694 176.300 -0.032 0.000 1.080 57 D CA 0.255 54.224 54.000 -0.051 0.000 1.114 57 D CB 0.064 40.922 40.800 0.098 0.000 1.159 57 D HN 0.633 nan 8.370 nan 0.000 0.449 58 K N -0.602 119.737 120.400 -0.103 0.000 2.442 58 K HA -0.040 4.280 4.320 0.000 0.000 0.198 58 K C 0.624 177.179 176.600 -0.075 0.000 1.042 58 K CA 0.835 57.091 56.287 -0.052 0.000 0.958 58 K CB 0.261 32.736 32.500 -0.040 0.000 0.766 58 K HN -0.029 nan 8.250 nan 0.000 0.474 59 N N 0.836 119.446 118.700 -0.151 0.000 2.197 59 N HA 0.006 4.746 4.740 0.000 0.000 0.228 59 N C -0.774 174.455 175.510 -0.468 0.000 1.212 59 N CA 0.168 52.932 53.050 -0.475 0.000 0.883 59 N CB 0.986 38.801 38.487 -1.121 0.000 1.107 59 N HN 0.148 nan 8.380 nan 0.000 0.519 60 E N -0.794 119.291 120.200 -0.192 0.000 3.370 60 E HA -0.243 4.107 4.350 0.000 0.000 0.291 60 E C 0.404 176.986 176.600 -0.030 0.000 0.916 60 E CA 0.713 57.072 56.400 -0.069 0.000 0.981 60 E CB -2.105 27.568 29.700 -0.045 0.000 1.498 60 E HN 0.446 nan 8.360 nan 0.000 0.452 61 Y N 0.103 120.340 120.300 -0.104 0.000 2.145 61 Y HA -0.090 4.460 4.550 0.000 0.000 0.286 61 Y C 2.684 178.367 175.900 -0.363 0.000 1.145 61 Y CA 1.524 59.412 58.100 -0.353 0.000 1.148 61 Y CB -0.724 37.283 38.460 -0.755 0.000 0.981 61 Y HN 0.134 nan 8.280 nan 0.000 0.507 62 L N -0.387 120.773 121.223 -0.105 0.000 2.083 62 L HA -0.195 4.145 4.340 0.000 0.000 0.209 62 L C 2.624 179.551 176.870 0.096 0.000 1.083 62 L CA 1.620 56.339 54.840 -0.203 0.000 0.752 62 L CB -0.564 41.299 42.059 -0.327 0.000 0.899 62 L HN 0.129 nan 8.230 nan 0.000 0.433 63 R N 0.903 121.493 120.500 0.151 0.000 2.096 63 R HA -0.139 4.201 4.340 0.000 0.000 0.235 63 R C 2.248 178.637 176.300 0.148 0.000 1.127 63 R CA 1.322 57.538 56.100 0.194 0.000 0.968 63 R CB -0.176 30.201 30.300 0.129 0.000 0.861 63 R HN 0.287 nan 8.270 nan 0.000 0.440 64 I N 0.016 120.649 120.570 0.106 0.000 2.252 64 I HA -0.281 3.890 4.170 0.000 0.000 0.245 64 I C 2.361 178.541 176.117 0.104 0.000 1.102 64 I CA 1.104 62.451 61.300 0.079 0.000 1.385 64 I CB -0.558 37.480 38.000 0.063 0.000 1.064 64 I HN 0.444 nan 8.210 nan 0.000 0.414 65 W N 3.016 124.283 121.300 -0.055 0.000 2.335 65 W HA -0.291 4.369 4.660 -0.000 0.000 0.311 65 W C 2.382 178.908 176.519 0.012 0.000 1.213 65 W CA 1.868 59.201 57.345 -0.020 0.000 1.274 65 W CB -0.360 29.086 29.460 -0.023 0.000 1.148 65 W HN 0.107 nan 8.180 nan 0.000 0.498 66 K N 0.635 121.206 120.400 0.284 0.000 2.063 66 K HA -0.171 4.149 4.320 0.000 0.000 0.208 66 K C 2.308 178.898 176.600 -0.016 0.000 1.048 66 K CA 2.039 58.432 56.287 0.176 0.000 0.928 66 K CB -0.521 32.177 32.500 0.330 0.000 0.713 66 K HN 0.064 nan 8.250 nan 0.000 0.442 67 A N 1.224 124.046 122.820 0.005 0.000 2.067 67 A HA 0.002 4.322 4.320 0.000 0.000 0.219 67 A C 0.905 178.433 177.584 -0.092 0.000 1.158 67 A CA 0.478 52.496 52.037 -0.032 0.000 0.661 67 A CB -0.441 18.556 19.000 -0.005 0.000 0.801 67 A HN 0.277 nan 8.150 nan 0.000 0.452 68 L N 1.580 122.709 121.223 -0.156 0.000 2.514 68 L HA 0.089 4.429 4.340 0.000 0.000 0.280 68 L C -1.723 175.015 176.870 -0.220 0.000 1.223 68 L CA -1.344 53.369 54.840 -0.212 0.000 0.864 68 L CB 0.214 42.069 42.059 -0.340 0.000 1.118 68 L HN 0.219 nan 8.230 nan 0.000 0.494 69 P HA 0.250 nan 4.420 nan 0.000 0.274 69 P C -0.036 177.159 177.300 -0.176 0.000 1.237 69 P CA 0.170 63.183 63.100 -0.145 0.000 0.793 69 P CB 1.123 32.759 31.700 -0.106 0.000 0.977 70 G N 0.064 108.784 108.800 -0.133 0.000 2.662 70 G HA2 -0.125 3.835 3.960 0.000 0.000 0.686 70 G HA3 -0.125 3.835 3.960 0.000 0.000 0.686 70 G C -0.916 173.899 174.900 -0.142 0.000 1.271 70 G CA -0.758 44.265 45.100 -0.128 0.000 0.816 70 G HN 0.808 nan 8.290 nan 0.000 0.608 71 R N 0.260 120.689 120.500 -0.118 0.000 2.441 71 R HA 0.581 4.921 4.340 0.000 0.000 0.284 71 R C -0.122 176.100 176.300 -0.130 0.000 1.070 71 R CA -0.244 55.792 56.100 -0.107 0.000 1.047 71 R CB 0.391 30.639 30.300 -0.087 0.000 1.016 71 R HN 0.482 nan 8.270 nan 0.000 0.477 72 K N 4.410 124.780 120.400 -0.051 0.000 2.502 72 K HA 0.348 4.669 4.320 0.000 0.000 0.254 72 K C -1.244 175.548 176.600 0.319 0.000 0.947 72 K CA -0.667 55.673 56.287 0.087 0.000 0.834 72 K CB 1.661 34.174 32.500 0.022 0.000 1.112 72 K HN 0.314 nan 8.250 nan 0.000 0.427 73 I N 3.012 123.738 120.570 0.261 0.000 2.441 73 I HA 0.333 4.503 4.170 0.000 0.000 0.295 73 I C -0.676 175.619 176.117 0.297 0.000 0.994 73 I CA -0.772 60.701 61.300 0.288 0.000 1.144 73 I CB 1.475 39.610 38.000 0.224 0.000 1.314 73 I HN 0.452 nan 8.210 nan 0.000 0.445 74 L N 7.002 128.217 121.223 -0.014 0.000 2.341 74 L HA 0.626 4.966 4.340 0.000 0.000 0.278 74 L C -1.285 175.584 176.870 -0.003 0.000 1.005 74 L CA -0.721 53.910 54.840 -0.348 0.000 0.818 74 L CB 1.911 43.110 42.059 -1.433 0.000 1.259 74 L HN 0.278 nan 8.230 nan 0.000 0.418 75 V N 6.031 126.007 119.914 0.103 0.000 2.284 75 V HA 0.282 4.402 4.120 0.000 0.000 0.274 75 V C 0.674 176.835 176.094 0.111 0.000 1.023 75 V CA -0.547 61.859 62.300 0.176 0.000 0.808 75 V CB 1.132 33.075 31.823 0.200 0.000 1.035 75 V HN 0.838 nan 8.190 nan 0.000 0.445 76 M N 3.432 123.069 119.600 0.063 0.000 2.243 76 M HA 0.069 4.549 4.480 0.000 0.000 0.365 76 M C 1.073 177.363 176.300 -0.016 0.000 1.327 76 M CA 0.979 56.287 55.300 0.012 0.000 0.918 76 M CB 0.064 32.690 32.600 0.043 0.000 1.894 76 M HN 0.731 nan 8.290 nan 0.000 0.473 77 G N 1.815 110.478 108.800 -0.228 0.000 2.531 77 G HA2 0.154 4.114 3.960 0.000 0.000 0.313 77 G HA3 0.154 4.114 3.960 0.000 0.000 0.313 77 G C 0.404 175.128 174.900 -0.293 0.000 1.238 77 G CA -0.623 44.068 45.100 -0.681 0.000 0.994 77 G HN 0.920 nan 8.290 nan 0.000 0.493 78 N N -1.476 117.058 118.700 -0.277 0.000 2.364 78 N HA -0.112 4.628 4.740 0.000 0.000 0.183 78 N C 1.534 177.064 175.510 0.034 0.000 1.022 78 N CA 0.623 53.623 53.050 -0.084 0.000 0.883 78 N CB -0.028 38.391 38.487 -0.114 0.000 0.965 78 N HN 0.673 nan 8.380 nan 0.000 0.438 79 H N -1.048 118.047 119.070 0.042 0.000 2.544 79 H HA 0.083 4.640 4.556 0.000 0.000 0.269 79 H C -0.335 174.969 175.328 -0.041 0.000 0.970 79 H CA -0.308 55.755 56.048 0.025 0.000 1.219 79 H CB 0.322 30.179 29.762 0.158 0.000 1.421 79 H HN 0.155 nan 8.280 nan 0.000 0.555 80 D N 1.212 121.653 120.400 0.068 0.000 2.343 80 D HA 0.060 4.700 4.640 0.000 0.000 0.255 80 D C 0.698 177.036 176.300 0.064 0.000 1.187 80 D CA 0.412 54.448 54.000 0.060 0.000 0.875 80 D CB 1.586 42.393 40.800 0.012 0.000 1.136 80 D HN 0.387 nan 8.370 nan 0.000 0.469 81 K N 0.562 121.015 120.400 0.089 0.000 2.631 81 K HA -0.008 4.312 4.320 0.000 0.000 0.200 81 K C 0.156 176.815 176.600 0.098 0.000 1.481 81 K CA -0.322 56.010 56.287 0.075 0.000 1.087 81 K CB 0.831 33.358 32.500 0.045 0.000 1.502 81 K HN 0.110 nan 8.250 nan 0.000 0.560 82 D N 3.110 123.615 120.400 0.175 0.000 2.600 82 D HA 0.005 4.646 4.640 0.000 0.000 0.226 82 D C 0.813 177.176 176.300 0.104 0.000 1.119 82 D CA 0.357 54.453 54.000 0.159 0.000 1.051 82 D CB 0.423 41.401 40.800 0.297 0.000 1.106 82 D HN 0.046 nan 8.370 nan 0.000 0.491 83 K N 1.262 121.697 120.400 0.059 0.000 2.160 83 K HA -0.244 4.077 4.320 0.000 0.000 0.206 83 K C 1.503 178.097 176.600 -0.011 0.000 1.047 83 K CA 1.220 57.524 56.287 0.028 0.000 0.930 83 K CB 0.271 32.776 32.500 0.009 0.000 0.720 83 K HN 0.086 nan 8.250 nan 0.000 0.450 84 E N 0.178 120.355 120.200 -0.038 0.000 2.051 84 E HA -0.105 4.245 4.350 0.000 0.000 0.192 84 E C 1.777 178.294 176.600 -0.139 0.000 0.991 84 E CA 1.792 58.147 56.400 -0.075 0.000 0.799 84 E CB -0.111 29.545 29.700 -0.073 0.000 0.748 84 E HN 0.213 nan 8.360 nan 0.000 0.449 85 S N -0.105 115.453 115.700 -0.237 0.000 2.402 85 S HA -0.057 4.413 4.470 0.000 0.000 0.229 85 S C 1.870 176.280 174.600 -0.316 0.000 1.021 85 S CA 0.773 58.682 58.200 -0.484 0.000 0.974 85 S CB -0.194 62.310 63.200 -1.160 0.000 0.800 85 S HN 0.237 nan 8.310 nan 0.000 0.484 86 L N 1.116 122.318 121.223 -0.036 0.000 2.141 86 L HA -0.040 4.300 4.340 0.000 0.000 0.209 86 L C 2.149 179.140 176.870 0.201 0.000 1.094 86 L CA 0.982 55.994 54.840 0.287 0.000 0.763 86 L CB -0.461 41.765 42.059 0.280 0.000 0.908 86 L HN 0.221 nan 8.230 nan 0.000 0.437 87 K N 0.184 120.605 120.400 0.036 0.000 2.362 87 K HA -0.250 4.071 4.320 0.000 0.000 0.202 87 K C 1.853 178.412 176.600 -0.068 0.000 1.045 87 K CA 1.272 57.562 56.287 0.006 0.000 0.936 87 K CB -0.106 32.367 32.500 -0.045 0.000 0.747 87 K HN 0.383 nan 8.250 nan 0.000 0.467 88 E N -0.176 119.888 120.200 -0.225 0.000 2.371 88 E HA -0.118 4.232 4.350 0.000 0.000 0.194 88 E C 0.543 176.805 176.600 -0.563 0.000 1.012 88 E CA 0.681 56.803 56.400 -0.464 0.000 0.860 88 E CB 0.278 29.541 29.700 -0.729 0.000 0.811 88 E HN 0.388 nan 8.360 nan 0.000 0.502 89 Y N -1.459 118.857 120.300 0.026 0.000 2.500 89 Y HA 0.320 4.870 4.550 0.000 0.000 0.246 89 Y C -0.423 175.245 175.900 -0.387 0.000 1.146 89 Y CA -0.355 57.684 58.100 -0.102 0.000 1.230 89 Y CB 0.603 38.948 38.460 -0.193 0.000 1.214 89 Y HN -0.109 nan 8.280 nan 0.000 0.526 90 F N -0.037 119.989 119.950 0.127 0.000 2.576 90 F HA 0.353 4.880 4.527 0.000 0.000 0.313 90 F C 0.630 176.441 175.800 0.018 0.000 1.078 90 F CA -1.287 56.765 58.000 0.087 0.000 0.921 90 F CB 1.581 40.599 39.000 0.031 0.000 1.232 90 F HN -0.179 nan 8.300 nan 0.000 0.459 91 D N 0.749 121.272 120.400 0.204 0.000 2.333 91 D HA 0.043 4.683 4.640 0.000 0.000 0.208 91 D C -0.215 176.127 176.300 0.070 0.000 0.984 91 D CA 0.968 55.022 54.000 0.089 0.000 0.873 91 D CB 0.632 41.461 40.800 0.048 0.000 0.935 91 D HN 0.585 nan 8.370 nan 0.000 0.521 92 E N 0.130 120.391 120.200 0.103 0.000 2.335 92 E HA 0.457 4.807 4.350 0.000 0.000 0.280 92 E C -0.916 175.626 176.600 -0.096 0.000 0.918 92 E CA -0.407 55.976 56.400 -0.027 0.000 0.765 92 E CB 2.775 32.503 29.700 0.047 0.000 1.218 92 E HN -0.100 nan 8.360 nan 0.000 0.425 93 I N 2.647 123.029 120.570 -0.315 0.000 2.478 93 I HA 0.354 4.525 4.170 0.000 0.000 0.287 93 I C -1.332 174.510 176.117 -0.458 0.000 1.042 93 I CA -0.776 60.351 61.300 -0.287 0.000 1.067 93 I CB 1.116 39.010 38.000 -0.177 0.000 1.233 93 I HN 0.423 nan 8.210 nan 0.000 0.431 94 Y N 4.067 124.355 120.300 -0.020 0.000 2.352 94 Y HA 0.263 4.813 4.550 0.000 0.000 0.339 94 Y C 1.094 177.023 175.900 0.048 0.000 0.992 94 Y CA -0.671 57.429 58.100 0.001 0.000 1.100 94 Y CB 1.325 39.766 38.460 -0.033 0.000 1.192 94 Y HN 0.525 nan 8.280 nan 0.000 0.458 95 D N 1.989 122.513 120.400 0.206 0.000 2.178 95 D HA -0.177 4.463 4.640 0.000 0.000 0.202 95 D C 1.163 177.678 176.300 0.360 0.000 0.974 95 D CA 1.809 55.937 54.000 0.215 0.000 0.841 95 D CB 0.294 41.200 40.800 0.177 0.000 0.953 95 D HN 0.649 nan 8.370 nan 0.000 0.478 96 F N -1.193 118.895 119.950 0.231 0.000 2.244 96 F HA 0.080 4.607 4.527 0.000 0.000 0.272 96 F C -0.596 175.423 175.800 0.363 0.000 0.882 96 F CA -0.573 57.598 58.000 0.285 0.000 1.101 96 F CB 0.969 40.131 39.000 0.271 0.000 1.097 96 F HN -0.121 nan 8.300 nan 0.000 0.762 97 Y N 1.253 121.500 120.300 -0.088 0.000 2.655 97 Y HA 0.724 5.274 4.550 0.000 0.000 0.336 97 Y C -1.846 173.940 175.900 -0.190 0.000 1.154 97 Y CA -2.110 55.829 58.100 -0.268 0.000 1.055 97 Y CB 0.990 39.147 38.460 -0.505 0.000 1.295 97 Y HN -0.038 nan 8.280 nan 0.000 0.465 98 K N 1.802 121.898 120.400 -0.506 0.000 2.550 98 K HA 0.603 4.923 4.320 0.000 0.000 0.252 98 K C -2.365 174.029 176.600 -0.343 0.000 0.943 98 K CA -0.426 55.430 56.287 -0.719 0.000 0.806 98 K CB 1.454 33.468 32.500 -0.810 0.000 1.289 98 K HN 0.868 nan 8.250 nan 0.000 0.435 99 I N 6.388 126.788 120.570 -0.282 0.000 2.377 99 I HA 0.498 4.668 4.170 0.000 0.000 0.293 99 I C -0.079 175.963 176.117 -0.125 0.000 0.987 99 I CA -1.120 60.113 61.300 -0.111 0.000 1.185 99 I CB 1.145 39.146 38.000 0.003 0.000 1.341 99 I HN 0.662 nan 8.210 nan 0.000 0.455 100 I N 2.667 123.175 120.570 -0.103 0.000 2.689 100 I HA 0.572 4.742 4.170 0.000 0.000 0.299 100 I C -1.026 175.083 176.117 -0.014 0.000 1.059 100 I CA -0.743 60.521 61.300 -0.059 0.000 1.055 100 I CB 2.223 40.168 38.000 -0.091 0.000 1.243 100 I HN 0.484 nan 8.210 nan 0.000 0.425 101 E N 4.425 124.642 120.200 0.028 0.000 2.113 101 E HA 0.393 4.743 4.350 0.000 0.000 0.273 101 E C -1.182 175.485 176.600 0.113 0.000 0.924 101 E CA -0.580 55.845 56.400 0.042 0.000 0.764 101 E CB 1.397 31.110 29.700 0.022 0.000 1.104 101 E HN 0.523 nan 8.360 nan 0.000 0.406 102 H N 3.897 122.960 119.070 -0.011 0.000 3.017 102 H HA 0.120 4.676 4.556 0.000 0.000 0.340 102 H C -0.658 174.666 175.328 -0.007 0.000 1.014 102 H CA -0.595 55.454 56.048 0.003 0.000 1.341 102 H CB 0.602 30.375 29.762 0.018 0.000 1.739 102 H HN 0.394 nan 8.280 nan 0.000 0.506 103 K N 3.383 123.501 120.400 -0.469 0.000 3.251 103 K HA -0.149 4.172 4.320 0.000 0.000 0.282 103 K C 0.861 177.374 176.600 -0.146 0.000 1.201 103 K CA 1.054 57.136 56.287 -0.341 0.000 0.827 103 K CB -1.981 30.316 32.500 -0.338 0.000 1.286 103 K HN 1.149 nan 8.250 nan 0.000 0.503 104 G N -0.473 108.267 108.800 -0.101 0.000 2.168 104 G HA2 -0.356 3.604 3.960 0.000 0.000 0.263 104 G HA3 -0.356 3.604 3.960 0.000 0.000 0.263 104 G C 0.168 175.040 174.900 -0.046 0.000 0.977 104 G CA 1.207 46.272 45.100 -0.059 0.000 0.659 104 G HN 0.295 nan 8.290 nan 0.000 0.533 105 K N -0.357 120.018 120.400 -0.042 0.000 2.168 105 K HA 0.668 4.988 4.320 0.000 0.000 0.239 105 K C 0.322 176.906 176.600 -0.027 0.000 0.999 105 K CA -0.809 55.458 56.287 -0.033 0.000 0.900 105 K CB 1.141 33.629 32.500 -0.020 0.000 1.111 105 K HN 0.250 nan 8.250 nan 0.000 0.452 106 R N 1.010 121.479 120.500 -0.052 0.000 2.388 106 R HA 0.393 4.733 4.340 0.000 0.000 0.314 106 R C -0.658 175.597 176.300 -0.075 0.000 0.959 106 R CA -0.734 55.329 56.100 -0.061 0.000 0.851 106 R CB 0.677 30.926 30.300 -0.086 0.000 1.168 106 R HN 0.328 nan 8.270 nan 0.000 0.472 107 I N 3.688 124.221 120.570 -0.062 0.000 2.359 107 I HA 0.203 4.373 4.170 0.000 0.000 0.294 107 I C -0.491 175.575 176.117 -0.084 0.000 0.987 107 I CA -0.705 60.545 61.300 -0.084 0.000 1.225 107 I CB 1.379 39.300 38.000 -0.132 0.000 1.366 107 I HN 0.360 nan 8.210 nan 0.000 0.466 108 L N 7.940 129.134 121.223 -0.049 0.000 2.275 108 L HA 0.566 4.906 4.340 0.000 0.000 0.288 108 L C -1.060 175.778 176.870 -0.055 0.000 1.046 108 L CA 0.015 54.843 54.840 -0.020 0.000 0.805 108 L CB 0.505 42.591 42.059 0.046 0.000 1.193 108 L HN 0.419 nan 8.230 nan 0.000 0.426 109 L N 4.996 126.178 121.223 -0.069 0.000 2.322 109 L HA 0.756 5.096 4.340 0.000 0.000 0.281 109 L C -0.034 176.821 176.870 -0.026 0.000 1.014 109 L CA -0.299 54.500 54.840 -0.067 0.000 0.815 109 L CB 1.649 43.646 42.059 -0.104 0.000 1.247 109 L HN 0.753 nan 8.230 nan 0.000 0.421 110 S N -0.555 115.155 115.700 0.016 0.000 2.567 110 S HA 0.224 4.694 4.470 0.000 0.000 0.270 110 S C 0.097 174.778 174.600 0.134 0.000 1.152 110 S CA -0.518 57.701 58.200 0.032 0.000 0.835 110 S CB 1.111 64.239 63.200 -0.120 0.000 1.115 110 S HN 0.774 nan 8.310 nan 0.000 0.459 111 H N 1.587 120.689 119.070 0.053 0.000 2.462 111 H HA 0.291 4.847 4.556 0.000 0.000 0.292 111 H C -0.400 174.829 175.328 -0.165 0.000 1.049 111 H CA 1.490 57.497 56.048 -0.068 0.000 1.334 111 H CB -0.017 29.603 29.762 -0.237 0.000 1.404 111 H HN 0.510 nan 8.280 nan 0.000 0.544 112 Y N 1.296 121.581 120.300 -0.025 0.000 2.320 112 Y HA 0.335 4.885 4.550 0.000 0.000 0.324 112 Y C -1.908 173.839 175.900 -0.255 0.000 1.190 112 Y CA -3.086 54.896 58.100 -0.197 0.000 1.215 112 Y CB 0.815 39.215 38.460 -0.101 0.000 1.221 112 Y HN 0.143 nan 8.280 nan 0.000 0.486 113 P HA 0.187 nan 4.420 nan 0.000 0.280 113 P C -0.247 176.850 177.300 -0.338 0.000 1.272 113 P CA -0.307 62.377 63.100 -0.695 0.000 0.819 113 P CB 1.562 32.779 31.700 -0.805 0.000 1.122 114 A N 0.849 123.448 122.820 -0.369 0.000 2.066 114 A HA -0.050 4.270 4.320 0.000 0.000 0.218 114 A C 1.000 178.424 177.584 -0.267 0.000 1.157 114 A CA 1.390 53.225 52.037 -0.337 0.000 0.670 114 A CB -0.549 18.206 19.000 -0.407 0.000 0.804 114 A HN 0.588 nan 8.150 nan 0.000 0.453 115 K N 0.046 120.352 120.400 -0.157 0.000 2.571 115 K HA 0.145 4.465 4.320 0.000 0.000 0.252 115 K C -2.311 174.281 176.600 -0.013 0.000 0.956 115 K CA -0.607 55.672 56.287 -0.014 0.000 0.822 115 K CB 1.205 33.803 32.500 0.163 0.000 1.286 115 K HN 0.040 nan 8.250 nan 0.000 0.439 116 D N 6.367 126.786 120.400 0.032 0.000 2.411 116 D HA 0.130 4.770 4.640 0.000 0.000 0.225 116 D C -1.389 174.943 176.300 0.053 0.000 1.156 116 D CA -2.048 51.992 54.000 0.066 0.000 0.874 116 D CB 1.483 42.356 40.800 0.121 0.000 1.034 116 D HN 0.337 nan 8.370 nan 0.000 0.502 117 P HA -0.118 nan 4.420 nan 0.000 0.223 117 P C 1.093 178.407 177.300 0.022 0.000 1.144 117 P CA 0.671 63.782 63.100 0.018 0.000 0.783 117 P CB 0.708 32.405 31.700 -0.004 0.000 0.771 118 I N -0.354 120.240 120.570 0.040 0.000 3.132 118 I HA -0.017 4.153 4.170 0.000 0.000 0.255 118 I C 2.312 178.450 176.117 0.034 0.000 1.118 118 I CA 1.771 63.092 61.300 0.034 0.000 1.463 118 I CB -1.112 36.914 38.000 0.044 0.000 1.356 118 I HN -0.036 nan 8.210 nan 0.000 0.463 119 T N -3.232 111.351 114.554 0.049 0.000 2.969 119 T HA 0.199 4.549 4.350 0.000 0.000 0.250 119 T C 0.755 175.469 174.700 0.024 0.000 1.021 119 T CA 0.249 62.370 62.100 0.034 0.000 1.003 119 T CB 0.015 68.904 68.868 0.035 0.000 1.040 119 T HN 0.107 nan 8.240 nan 0.000 0.492 120 E N 0.981 121.209 120.200 0.047 0.000 2.222 120 E HA -0.231 4.119 4.350 0.000 0.000 0.189 120 E C 1.012 177.599 176.600 -0.022 0.000 1.415 120 E CA 0.196 56.616 56.400 0.033 0.000 0.689 120 E CB -0.885 28.832 29.700 0.030 0.000 1.107 120 E HN 0.287 nan 8.360 nan 0.000 0.350 121 R N 0.520 120.970 120.500 -0.083 0.000 2.127 121 R HA -0.005 4.335 4.340 0.000 0.000 0.217 121 R C 0.076 176.095 176.300 -0.468 0.000 1.074 121 R CA 1.289 57.196 56.100 -0.322 0.000 0.991 121 R CB 0.236 30.236 30.300 -0.499 0.000 0.895 121 R HN 0.424 nan 8.270 nan 0.000 0.450 122 Y N 0.692 121.040 120.300 0.080 0.000 2.553 122 Y HA 0.315 4.865 4.550 0.000 0.000 0.369 122 Y C -1.640 174.207 175.900 -0.089 0.000 0.964 122 Y CA -2.563 55.524 58.100 -0.023 0.000 1.156 122 Y CB 1.095 39.509 38.460 -0.077 0.000 1.218 122 Y HN 0.052 nan 8.280 nan 0.000 0.630 123 P HA -0.195 nan 4.420 nan 0.000 0.217 123 P C 0.527 177.807 177.300 -0.033 0.000 1.148 123 P CA 1.628 64.729 63.100 0.002 0.000 0.828 123 P CB 0.673 32.377 31.700 0.006 0.000 0.783 124 D N -0.655 119.722 120.400 -0.039 0.000 2.097 124 D HA -0.148 4.492 4.640 0.000 0.000 0.195 124 D C 2.272 178.476 176.300 -0.161 0.000 0.989 124 D CA 1.173 55.122 54.000 -0.085 0.000 0.827 124 D CB -0.374 40.377 40.800 -0.082 0.000 0.966 124 D HN -0.054 nan 8.370 nan 0.000 0.456 125 R N 0.432 120.780 120.500 -0.253 0.000 2.066 125 R HA -0.005 4.335 4.340 0.000 0.000 0.232 125 R C 2.214 178.401 176.300 -0.188 0.000 1.131 125 R CA 1.277 57.114 56.100 -0.438 0.000 0.955 125 R CB -0.381 29.313 30.300 -1.011 0.000 0.851 125 R HN 0.272 nan 8.270 nan 0.000 0.432 126 Q N -0.323 119.387 119.800 -0.150 0.000 2.152 126 Q HA -0.229 4.111 4.340 0.000 0.000 0.206 126 Q C 1.956 177.899 176.000 -0.095 0.000 0.985 126 Q CA 1.884 57.642 55.803 -0.074 0.000 0.863 126 Q CB -0.150 28.551 28.738 -0.062 0.000 0.904 126 Q HN 0.476 nan 8.270 nan 0.000 0.422 127 E N 0.429 120.574 120.200 -0.092 0.000 2.106 127 E HA -0.177 4.173 4.350 0.000 0.000 0.192 127 E C 1.920 178.495 176.600 -0.043 0.000 0.984 127 E CA 0.770 57.116 56.400 -0.090 0.000 0.806 127 E CB 0.029 29.691 29.700 -0.064 0.000 0.750 127 E HN 0.370 nan 8.360 nan 0.000 0.458 128 M N 0.079 119.675 119.600 -0.008 0.000 2.229 128 M HA -0.136 4.344 4.480 0.000 0.000 0.264 128 M C 2.202 178.579 176.300 0.127 0.000 1.063 128 M CA 0.807 56.147 55.300 0.066 0.000 1.114 128 M CB 0.146 32.769 32.600 0.038 0.000 1.387 128 M HN 0.064 nan 8.290 nan 0.000 0.420 129 V N 0.096 120.083 119.914 0.123 0.000 2.307 129 V HA -0.232 3.888 4.120 0.000 0.000 0.245 129 V C 2.257 178.317 176.094 -0.058 0.000 1.045 129 V CA 1.708 63.995 62.300 -0.021 0.000 1.024 129 V CB -0.684 31.112 31.823 -0.045 0.000 0.651 129 V HN 0.426 nan 8.190 nan 0.000 0.449 130 R N -0.060 120.391 120.500 -0.081 0.000 2.083 130 R HA -0.235 4.105 4.340 0.000 0.000 0.237 130 R C 2.411 178.794 176.300 0.139 0.000 1.137 130 R CA 1.984 58.051 56.100 -0.056 0.000 0.951 130 R CB -0.356 29.850 30.300 -0.157 0.000 0.851 130 R HN 0.637 nan 8.270 nan 0.000 0.434 131 E N 0.856 121.111 120.200 0.090 0.000 2.110 131 E HA -0.173 4.177 4.350 0.000 0.000 0.193 131 E C 1.889 178.538 176.600 0.081 0.000 0.988 131 E CA 1.017 57.485 56.400 0.114 0.000 0.804 131 E CB 0.036 29.764 29.700 0.046 0.000 0.745 131 E HN 0.330 nan 8.360 nan 0.000 0.458 132 I N 0.217 120.786 120.570 -0.001 0.000 2.439 132 I HA -0.211 3.959 4.170 0.000 0.000 0.251 132 I C 2.239 178.335 176.117 -0.035 0.000 1.139 132 I CA 0.646 61.898 61.300 -0.081 0.000 1.438 132 I CB -0.354 37.482 38.000 -0.273 0.000 1.085 132 I HN 0.220 nan 8.210 nan 0.000 0.427 133 Y N 1.628 121.829 120.300 -0.164 0.000 2.070 133 Y HA -0.310 4.240 4.550 0.000 0.000 0.280 133 Y C 2.256 178.004 175.900 -0.254 0.000 1.148 133 Y CA 1.844 59.786 58.100 -0.264 0.000 1.125 133 Y CB -0.474 37.729 38.460 -0.427 0.000 0.975 133 Y HN -0.058 nan 8.280 nan 0.000 0.492 134 F N 0.248 120.235 119.950 0.062 0.000 2.074 134 F HA -0.071 4.456 4.527 -0.000 0.000 0.293 134 F C 2.221 177.984 175.800 -0.062 0.000 1.116 134 F CA 1.647 59.633 58.000 -0.023 0.000 1.212 134 F CB -0.832 38.205 39.000 0.062 0.000 0.998 134 F HN -0.154 nan 8.300 nan 0.000 0.471 135 K N -0.015 120.485 120.400 0.168 0.000 2.360 135 K HA -0.167 4.153 4.320 0.000 0.000 0.201 135 K C 1.288 177.898 176.600 0.016 0.000 1.046 135 K CA 0.976 57.306 56.287 0.072 0.000 0.940 135 K CB -0.227 32.304 32.500 0.051 0.000 0.748 135 K HN 0.051 nan 8.250 nan 0.000 0.465 136 E N 0.035 120.220 120.200 -0.025 0.000 2.603 136 E HA 0.130 4.480 4.350 0.000 0.000 0.211 136 E C -1.053 175.487 176.600 -0.101 0.000 0.995 136 E CA -0.110 56.261 56.400 -0.048 0.000 0.990 136 E CB -0.017 29.658 29.700 -0.041 0.000 1.036 136 E HN 0.119 nan 8.360 nan 0.000 0.475 137 N N 0.419 119.037 118.700 -0.135 0.000 2.614 137 N HA -0.201 4.539 4.740 0.000 0.000 0.276 137 N C -1.053 174.274 175.510 -0.305 0.000 1.119 137 N CA 0.829 53.762 53.050 -0.195 0.000 0.742 137 N CB -1.767 36.660 38.487 -0.101 0.000 0.900 137 N HN 0.176 nan 8.380 nan 0.000 0.549 138 C N 0.244 119.188 119.300 -0.592 0.000 2.366 138 C HA 0.312 4.772 4.460 0.000 0.000 0.345 138 C C 1.733 176.282 174.990 -0.735 0.000 1.209 138 C CA -0.790 57.857 59.018 -0.618 0.000 2.050 138 C CB 1.403 28.785 27.740 -0.597 0.000 2.359 138 C HN 0.503 nan 8.230 nan 0.000 0.527 139 D N 0.318 120.529 120.400 -0.314 0.000 2.324 139 D HA 0.150 4.790 4.640 0.000 0.000 0.212 139 D C -0.088 176.234 176.300 0.038 0.000 0.984 139 D CA 0.701 54.617 54.000 -0.141 0.000 0.885 139 D CB 0.460 41.212 40.800 -0.080 0.000 0.996 139 D HN 0.323 nan 8.370 nan 0.000 0.505 140 L N 0.737 121.998 121.223 0.063 0.000 2.434 140 L HA 0.420 4.760 4.340 0.000 0.000 0.260 140 L C -2.007 174.932 176.870 0.115 0.000 0.983 140 L CA -0.735 54.169 54.840 0.106 0.000 0.820 140 L CB 2.951 44.996 42.059 -0.023 0.000 1.361 140 L HN -0.216 nan 8.230 nan 0.000 0.410 141 L N 5.862 127.113 121.223 0.047 0.000 2.343 141 L HA 0.576 4.916 4.340 0.000 0.000 0.278 141 L C -1.415 175.433 176.870 -0.037 0.000 0.996 141 L CA -0.321 54.515 54.840 -0.008 0.000 0.831 141 L CB 1.391 43.383 42.059 -0.111 0.000 1.232 141 L HN 0.648 nan 8.230 nan 0.000 0.413 142 I N 5.148 125.655 120.570 -0.106 0.000 2.377 142 I HA 0.402 4.572 4.170 0.000 0.000 0.293 142 I C -0.308 175.774 176.117 -0.058 0.000 0.987 142 I CA -0.434 60.753 61.300 -0.188 0.000 1.185 142 I CB 1.589 39.330 38.000 -0.432 0.000 1.341 142 I HN 0.745 nan 8.210 nan 0.000 0.455 143 H N 3.282 122.298 119.070 -0.090 0.000 3.015 143 H HA 0.877 5.433 4.556 0.000 0.000 0.282 143 H C -0.350 174.959 175.328 -0.032 0.000 1.508 143 H CA -0.611 55.403 56.048 -0.057 0.000 1.209 143 H CB 1.258 30.965 29.762 -0.092 0.000 1.869 143 H HN 0.528 nan 8.280 nan 0.000 0.591 144 G N -2.446 106.353 108.800 -0.002 0.000 3.382 144 G HA2 0.195 4.156 3.960 0.000 0.000 0.183 144 G HA3 0.195 4.156 3.960 0.000 0.000 0.183 144 G C 0.060 174.965 174.900 0.009 0.000 1.246 144 G CA 0.313 45.400 45.100 -0.022 0.000 0.828 144 G HN 1.032 nan 8.290 nan 0.000 0.728 145 H N -1.552 117.295 119.070 -0.372 0.000 5.124 145 H HA -0.224 4.332 4.556 0.000 0.000 0.068 145 H C 0.277 175.397 175.328 -0.346 0.000 0.548 145 H CA 1.847 57.592 56.048 -0.506 0.000 1.054 145 H CB -1.109 28.131 29.762 -0.870 0.000 0.498 145 H HN 0.312 nan 8.280 nan 0.000 0.739 146 V N 5.366 125.250 119.914 -0.051 0.000 2.397 146 V HA 0.139 4.259 4.120 0.000 0.000 0.262 146 V C 0.934 177.086 176.094 0.097 0.000 1.047 146 V CA 0.201 62.518 62.300 0.028 0.000 1.003 146 V CB 0.544 32.500 31.823 0.222 0.000 1.037 146 V HN 0.292 nan 8.190 nan 0.000 0.480 147 H N 2.384 121.521 119.070 0.111 0.000 2.639 147 H HA 0.063 4.620 4.556 0.000 0.000 0.373 147 H C 0.037 175.315 175.328 -0.082 0.000 1.372 147 H CA -0.497 55.542 56.048 -0.015 0.000 1.448 147 H CB 0.655 30.358 29.762 -0.099 0.000 1.544 147 H HN 0.758 nan 8.280 nan 0.000 0.615 148 W N 2.112 123.051 121.300 -0.601 0.000 2.079 148 W HA 0.109 4.768 4.660 -0.000 0.000 0.354 148 W C -0.021 176.244 176.519 -0.423 0.000 1.302 148 W CA 0.061 56.679 57.345 -1.212 0.000 1.281 148 W CB 0.429 29.171 29.460 -1.198 0.000 1.165 148 W HN 0.715 nan 8.180 nan 0.000 0.603 149 N N 2.269 119.879 118.700 -1.817 0.000 3.127 149 N HA 0.155 4.895 4.740 0.000 0.000 0.239 149 N C -0.740 173.590 175.510 -1.966 0.000 1.407 149 N CA -0.959 51.166 53.050 -1.543 0.000 0.891 149 N CB 0.880 39.081 38.487 -0.476 0.000 1.447 149 N HN 0.604 nan 8.380 nan 0.000 0.507 150 R N -0.270 119.576 120.500 -1.091 0.000 2.391 150 R HA 0.045 4.385 4.340 0.000 0.000 0.225 150 R C -0.043 176.139 176.300 -0.197 0.000 1.079 150 R CA 0.964 56.802 56.100 -0.437 0.000 1.147 150 R CB 0.061 30.306 30.300 -0.093 0.000 1.103 150 R HN 0.582 nan 8.270 nan 0.000 0.499 151 E N -1.655 118.418 120.200 -0.211 0.000 3.203 151 E HA 0.329 4.679 4.350 0.000 0.000 0.200 151 E C 0.430 176.997 176.600 -0.056 0.000 1.089 151 E CA 0.407 56.755 56.400 -0.088 0.000 1.430 151 E CB 0.803 30.453 29.700 -0.082 0.000 1.328 151 E HN 0.202 nan 8.360 nan 0.000 0.580 156 A N -0.294 122.495 122.820 -0.051 0.000 2.502 156 A HA 0.284 4.604 4.320 0.000 0.000 0.253 156 A C 0.812 178.401 177.584 0.008 0.000 0.938 156 A CA 0.665 52.685 52.037 -0.028 0.000 1.086 156 A CB -0.903 18.091 19.000 -0.009 0.000 1.176 156 A HN 1.039 nan 8.150 nan 0.000 0.499 157 c N 1.247 119.830 118.600 -0.029 0.000 2.430 157 c HA -0.079 4.491 4.570 0.000 0.000 0.288 157 c C 2.544 176.641 174.090 0.012 0.000 1.448 157 c CA 1.232 57.540 56.329 -0.035 0.000 1.784 157 c CB -1.424 40.997 42.510 -0.149 0.000 1.776 157 c HN 0.801 nan 8.230 nan 0.000 0.547 158 K N 1.248 121.643 120.400 -0.009 0.000 2.211 158 K HA -0.098 4.222 4.320 0.000 0.000 0.203 158 K C 0.757 177.354 176.600 -0.005 0.000 1.050 158 K CA 1.642 57.922 56.287 -0.012 0.000 0.945 158 K CB -0.376 32.103 32.500 -0.035 0.000 0.732 158 K HN 0.258 nan 8.250 nan 0.000 0.451 159 D N -0.054 120.334 120.400 -0.021 0.000 2.392 159 D HA -0.016 4.624 4.640 0.000 0.000 0.228 159 D C -0.515 175.612 176.300 -0.289 0.000 1.003 159 D CA 0.826 54.743 54.000 -0.137 0.000 0.917 159 D CB -0.083 40.615 40.800 -0.170 0.000 0.890 159 D HN 0.252 nan 8.370 nan 0.000 0.532 160 Y N -1.040 119.256 120.300 -0.007 0.000 2.545 160 Y HA 0.401 4.951 4.550 0.000 0.000 0.348 160 Y C 0.475 176.406 175.900 0.051 0.000 1.002 160 Y CA -1.235 56.893 58.100 0.046 0.000 1.039 160 Y CB 1.278 39.769 38.460 0.052 0.000 1.271 160 Y HN -0.488 nan 8.280 nan 0.000 0.467 161 R N 2.170 122.841 120.500 0.286 0.000 4.792 161 R HA 0.250 4.590 4.340 0.000 0.000 0.205 161 R C -1.040 175.347 176.300 0.145 0.000 1.875 161 R CA 0.077 56.296 56.100 0.198 0.000 1.588 161 R CB -0.985 29.442 30.300 0.212 0.000 1.401 161 R HN 0.364 nan 8.270 nan 0.000 0.834 162 I N 0.520 121.075 120.570 -0.024 0.000 2.428 162 I HA 0.235 4.405 4.170 0.000 0.000 0.296 162 I C 0.365 176.357 176.117 -0.208 0.000 0.985 162 I CA -0.686 60.394 61.300 -0.367 0.000 1.260 162 I CB 1.635 39.292 38.000 -0.572 0.000 1.389 162 I HN 0.116 nan 8.210 nan 0.000 0.484 163 E N 5.078 125.173 120.200 -0.174 0.000 2.055 163 E HA 0.311 4.661 4.350 0.000 0.000 0.274 163 E C -0.842 175.701 176.600 -0.095 0.000 0.949 163 E CA -0.205 56.158 56.400 -0.060 0.000 0.775 163 E CB 1.591 31.313 29.700 0.037 0.000 1.097 163 E HN 0.670 nan 8.360 nan 0.000 0.404 164 c N 2.040 120.589 118.600 -0.085 0.000 2.634 164 c HA 0.824 5.394 4.570 0.000 0.000 0.313 164 c C -0.222 173.838 174.090 -0.051 0.000 1.198 164 c CA -1.232 55.077 56.329 -0.033 0.000 1.605 164 c CB 0.442 42.980 42.510 0.046 0.000 2.196 164 c HN 0.671 nan 8.230 nan 0.000 0.486 165 I N 2.643 123.148 120.570 -0.109 0.000 2.447 165 I HA 0.485 4.655 4.170 0.000 0.000 0.287 165 I C -0.792 175.102 176.117 -0.373 0.000 1.023 165 I CA -0.750 60.435 61.300 -0.191 0.000 1.083 165 I CB 1.238 39.133 38.000 -0.175 0.000 1.245 165 I HN 0.846 nan 8.210 nan 0.000 0.434 166 N N 5.912 124.368 118.700 -0.407 0.000 2.406 166 N HA 0.391 5.131 4.740 0.000 0.000 0.251 166 N C 0.283 175.668 175.510 -0.209 0.000 1.069 166 N CA 0.183 52.911 53.050 -0.537 0.000 0.947 166 N CB 1.506 39.781 38.487 -0.353 0.000 1.111 166 N HN 0.745 nan 8.380 nan 0.000 0.497 167 A N 3.571 126.286 122.820 -0.175 0.000 2.302 167 A HA 0.032 4.352 4.320 0.000 0.000 0.219 167 A C 0.810 178.420 177.584 0.043 0.000 1.243 167 A CA -0.421 51.615 52.037 -0.002 0.000 0.856 167 A CB -0.938 18.105 19.000 0.072 0.000 0.893 167 A HN 0.832 nan 8.150 nan 0.000 0.491 168 N N 0.586 119.321 118.700 0.059 0.000 2.452 168 N HA 0.159 4.899 4.740 0.000 0.000 0.266 168 N C 1.478 177.002 175.510 0.023 0.000 1.209 168 N CA 0.222 53.321 53.050 0.081 0.000 0.929 168 N CB 0.847 39.426 38.487 0.154 0.000 1.063 168 N HN 0.183 nan 8.380 nan 0.000 0.472 169 V N 1.615 121.492 119.914 -0.062 0.000 2.428 169 V HA -0.305 3.816 4.120 0.000 0.000 0.255 169 V C 1.563 177.323 176.094 -0.556 0.000 1.080 169 V CA 1.753 63.916 62.300 -0.229 0.000 1.083 169 V CB -0.726 30.983 31.823 -0.191 0.000 0.665 169 V HN 0.751 nan 8.190 nan 0.000 0.461 170 E N -0.670 119.230 120.200 -0.501 0.000 2.204 170 E HA -0.180 4.170 4.350 0.000 0.000 0.195 170 E C 1.749 178.088 176.600 -0.435 0.000 0.990 170 E CA 1.783 57.813 56.400 -0.616 0.000 0.821 170 E CB -0.214 29.209 29.700 -0.460 0.000 0.750 170 E HN 0.871 nan 8.360 nan 0.000 0.477 171 W N 0.269 121.528 121.300 -0.068 0.000 3.197 171 W HA 0.083 4.743 4.660 -0.000 0.000 0.274 171 W C 0.593 177.100 176.519 -0.019 0.000 1.297 171 W CA -0.230 57.131 57.345 0.027 0.000 1.662 171 W CB 0.406 29.880 29.460 0.023 0.000 1.106 171 W HN -0.027 nan 8.180 nan 0.000 0.663 172 N N 0.296 119.054 118.700 0.097 0.000 2.291 172 N HA 0.012 4.752 4.740 0.000 0.000 0.244 172 N C -0.615 174.912 175.510 0.030 0.000 1.216 172 N CA 0.073 53.171 53.050 0.079 0.000 0.879 172 N CB 0.258 38.798 38.487 0.089 0.000 1.167 172 N HN -0.204 nan 8.380 nan 0.000 0.515 173 D N 0.585 120.959 120.400 -0.043 0.000 2.723 173 D HA -0.258 4.382 4.640 0.000 0.000 0.236 173 D C -0.880 175.535 176.300 0.191 0.000 1.138 173 D CA 0.527 54.562 54.000 0.059 0.000 0.676 173 D CB -1.449 39.412 40.800 0.102 0.000 1.069 173 D HN 0.441 nan 8.370 nan 0.000 0.430 174 Y N -2.485 117.856 120.300 0.069 0.000 3.491 174 Y HA -0.360 4.190 4.550 0.000 0.000 0.215 174 Y C 0.865 176.824 175.900 0.099 0.000 1.219 174 Y CA 1.495 59.644 58.100 0.082 0.000 1.485 174 Y CB -1.510 37.014 38.460 0.107 0.000 1.450 174 Y HN 0.252 nan 8.280 nan 0.000 0.603 175 K N 0.691 121.189 120.400 0.164 0.000 2.328 175 K HA 0.525 4.845 4.320 0.000 0.000 0.246 175 K C -2.492 174.199 176.600 0.152 0.000 0.955 175 K CA -2.042 54.338 56.287 0.155 0.000 0.817 175 K CB 2.357 34.940 32.500 0.137 0.000 1.208 175 K HN -0.173 nan 8.250 nan 0.000 0.432 176 P HA 0.251 nan 4.420 nan 0.000 0.276 176 P C -0.599 176.857 177.300 0.261 0.000 1.252 176 P CA -0.339 62.894 63.100 0.221 0.000 0.802 176 P CB 0.830 32.665 31.700 0.225 0.000 1.035 177 I N 0.880 121.627 120.570 0.295 0.000 2.353 177 I HA 0.183 4.353 4.170 0.000 0.000 0.293 177 I C 1.127 177.434 176.117 0.317 0.000 0.992 177 I CA -0.188 61.272 61.300 0.267 0.000 1.268 177 I CB 1.415 39.549 38.000 0.223 0.000 1.387 177 I HN 0.418 nan 8.210 nan 0.000 0.478 178 S N 3.343 119.143 115.700 0.166 0.000 2.739 178 S HA 0.386 4.856 4.470 0.000 0.000 0.306 178 S C 0.714 175.308 174.600 -0.011 0.000 1.115 178 S CA -0.767 57.397 58.200 -0.060 0.000 0.985 178 S CB 1.675 64.746 63.200 -0.215 0.000 1.133 178 S HN 0.650 nan 8.310 nan 0.000 0.541 179 E N 0.705 120.839 120.200 -0.110 0.000 2.097 179 E HA -0.218 4.132 4.350 0.000 0.000 0.196 179 E C 2.072 178.671 176.600 -0.002 0.000 1.000 179 E CA 1.467 57.832 56.400 -0.059 0.000 0.804 179 E CB -0.280 29.359 29.700 -0.101 0.000 0.740 179 E HN 0.552 nan 8.360 nan 0.000 0.454 180 R N 0.597 121.091 120.500 -0.010 0.000 2.154 180 R HA -0.223 4.117 4.340 0.000 0.000 0.248 180 R C 2.205 178.518 176.300 0.023 0.000 1.155 180 R CA 1.541 57.652 56.100 0.017 0.000 0.979 180 R CB -0.254 30.058 30.300 0.020 0.000 0.869 180 R HN 0.258 nan 8.270 nan 0.000 0.452 181 E N 0.487 120.699 120.200 0.021 0.000 2.371 181 E HA -0.039 4.311 4.350 0.000 0.000 0.194 181 E C 1.717 178.314 176.600 -0.005 0.000 1.012 181 E CA 0.298 56.707 56.400 0.015 0.000 0.860 181 E CB 0.206 29.922 29.700 0.025 0.000 0.811 181 E HN 0.389 nan 8.360 nan 0.000 0.502 182 I N -0.280 120.286 120.570 -0.006 0.000 3.265 182 I HA -0.051 4.119 4.170 0.000 0.000 0.282 182 I C 0.709 176.844 176.117 0.030 0.000 1.207 182 I CA 0.482 61.770 61.300 -0.019 0.000 1.449 182 I CB 0.308 38.269 38.000 -0.066 0.000 1.121 182 I HN -0.074 nan 8.210 nan 0.000 0.442 183 D N 1.374 121.810 120.400 0.061 0.000 2.317 183 D HA -0.154 4.486 4.640 0.000 0.000 0.211 183 D C 1.788 178.107 176.300 0.032 0.000 0.966 183 D CA 0.704 54.745 54.000 0.069 0.000 0.876 183 D CB -0.065 40.786 40.800 0.084 0.000 0.927 183 D HN 0.346 nan 8.370 nan 0.000 0.519 184 K N 0.481 120.894 120.400 0.022 0.000 2.555 184 K HA 0.020 4.340 4.320 0.000 0.000 0.193 184 K C 0.802 177.404 176.600 0.004 0.000 1.032 184 K CA 0.413 56.707 56.287 0.012 0.000 1.004 184 K CB 0.140 32.646 32.500 0.010 0.000 0.804 184 K HN 0.147 nan 8.250 nan 0.000 0.496 185 L N 0.975 122.200 121.223 0.003 0.000 3.229 185 L HA 0.362 4.702 4.340 0.000 0.000 0.286 185 L C 0.249 177.119 176.870 0.000 0.000 1.239 185 L CA -0.321 54.517 54.840 -0.004 0.000 1.035 185 L CB 0.513 42.562 42.059 -0.016 0.000 1.408 185 L HN 0.115 nan 8.230 nan 0.000 0.593 186 I N 0.000 120.573 120.570 0.005 0.000 2.984 186 I HA 0.000 4.170 4.170 0.000 0.000 0.288 186 I CA 0.000 61.301 61.300 0.001 0.000 1.566 186 I CB 0.000 38.002 38.000 0.004 0.000 1.214 186 I HN 0.000 nan 8.210 nan 0.000 0.494