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 2iae_1_C DATA FIRST_RESID 4 DATA SEQUENCE KVFTKELDQW IEQLNECKQL SESQVKSLCE KAKEILTKES NVQEVRCPVT DATA SEQUENCE VCGDVHGQFH DLMELFRIGG KSPDTNYLFM GDYVNRGYYS VETVTLLVAL DATA SEQUENCE KVRYRERITI LRGNHESRQI TQVYGFYDEC LRKYGNANVW KYFTDLFDYL DATA SEQUENCE PLTALVDGQI FCLHGGLSPS IDTLDHIRAL DRLQEVPHEG PMCDLLWSDP DATA SEQUENCE DDRGGWGISP RGAGYTFGQD ISETFNHANG LTLVSRAHQL VMEGYNWCHD DATA SEQUENCE RNVVTIFSAP NYCYRCGNQA AIMELDDTLK YSFLQFDPAP RRGEPHVTRR DATA SEQUENCE TPDYF 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.591 176.600 -0.015 0.000 0.988 4 K CA 0.000 56.290 56.287 0.004 0.000 0.838 4 K CB 0.000 32.498 32.500 -0.003 0.000 1.064 5 V N 0.504 120.421 119.914 0.006 0.000 3.647 5 V HA 0.351 4.471 4.120 0.000 0.000 0.279 5 V C 1.635 177.724 176.094 -0.009 0.000 1.314 5 V CA 1.421 63.711 62.300 -0.017 0.000 1.125 5 V CB -0.634 31.183 31.823 -0.010 0.000 0.907 5 V HN 1.040 nan 8.190 nan 0.000 0.434 6 F N -0.342 119.520 119.950 -0.146 0.000 2.416 6 F HA 0.010 4.537 4.527 0.000 0.000 0.296 6 F C 2.153 177.798 175.800 -0.259 0.000 1.099 6 F CA 1.618 59.494 58.000 -0.206 0.000 1.427 6 F CB 0.297 39.187 39.000 -0.184 0.000 1.079 6 F HN 0.066 nan 8.300 nan 0.000 0.536 7 T N 0.213 114.543 114.554 -0.372 0.000 3.072 7 T HA -0.059 4.291 4.350 0.000 0.000 0.266 7 T C 1.783 176.238 174.700 -0.408 0.000 1.127 7 T CA 0.910 62.734 62.100 -0.459 0.000 1.107 7 T CB -0.226 68.489 68.868 -0.255 0.000 0.910 7 T HN 0.141 nan 8.240 nan 0.000 0.513 8 K N 0.878 121.082 120.400 -0.326 0.000 2.262 8 K HA 0.138 4.458 4.320 0.000 0.000 0.200 8 K C 1.998 178.411 176.600 -0.313 0.000 1.049 8 K CA 0.474 56.609 56.287 -0.253 0.000 0.979 8 K CB -0.066 32.337 32.500 -0.162 0.000 0.773 8 K HN 0.482 nan 8.250 nan 0.000 0.474 9 E N 1.040 120.965 120.200 -0.458 0.000 2.216 9 E HA -0.018 4.332 4.350 0.000 0.000 0.192 9 E C 1.923 177.999 176.600 -0.872 0.000 0.988 9 E CA 0.152 56.201 56.400 -0.584 0.000 0.834 9 E CB 0.213 29.543 29.700 -0.616 0.000 0.772 9 E HN 0.152 nan 8.360 nan 0.000 0.479 10 L N 1.432 122.102 121.223 -0.921 0.000 2.044 10 L HA -0.155 4.185 4.340 0.000 0.000 0.205 10 L C 1.855 178.537 176.870 -0.312 0.000 1.075 10 L CA 1.633 55.999 54.840 -0.791 0.000 0.747 10 L CB -0.123 41.447 42.059 -0.814 0.000 0.903 10 L HN 0.162 nan 8.230 nan 0.000 0.435 11 D N -1.526 118.714 120.400 -0.268 0.000 2.363 11 D HA -0.212 4.428 4.640 0.000 0.000 0.220 11 D C 1.856 178.121 176.300 -0.059 0.000 0.994 11 D CA 0.341 54.273 54.000 -0.113 0.000 0.890 11 D CB -0.250 40.486 40.800 -0.108 0.000 0.906 11 D HN 0.330 nan 8.370 nan 0.000 0.530 12 Q N -0.147 119.590 119.800 -0.104 0.000 2.096 12 Q HA -0.077 4.263 4.340 0.000 0.000 0.197 12 Q C 1.419 177.502 176.000 0.138 0.000 0.964 12 Q CA 0.740 56.532 55.803 -0.017 0.000 0.838 12 Q CB -0.300 28.398 28.738 -0.067 0.000 0.906 12 Q HN 0.280 nan 8.270 nan 0.000 0.444 13 W N 1.228 122.495 121.300 -0.055 0.000 2.335 13 W HA -0.114 4.546 4.660 0.000 0.000 0.311 13 W C 2.292 178.805 176.519 -0.009 0.000 1.213 13 W CA 0.573 57.903 57.345 -0.025 0.000 1.274 13 W CB -0.993 28.448 29.460 -0.031 0.000 1.148 13 W HN 0.154 nan 8.180 nan 0.000 0.498 14 I N -0.288 120.414 120.570 0.220 0.000 2.226 14 I HA -0.266 3.904 4.170 0.000 0.000 0.245 14 I C 2.551 178.719 176.117 0.085 0.000 1.100 14 I CA 1.534 62.912 61.300 0.130 0.000 1.374 14 I CB -0.672 37.385 38.000 0.095 0.000 1.057 14 I HN -0.053 nan 8.210 nan 0.000 0.413 15 E N 0.965 121.205 120.200 0.068 0.000 2.085 15 E HA -0.312 4.038 4.350 0.000 0.000 0.194 15 E C 2.078 178.708 176.600 0.049 0.000 0.994 15 E CA 1.754 58.178 56.400 0.041 0.000 0.801 15 E CB -0.053 29.664 29.700 0.028 0.000 0.743 15 E HN 0.552 nan 8.360 nan 0.000 0.453 16 Q N 0.587 120.432 119.800 0.075 0.000 1.948 16 Q HA -0.162 4.178 4.340 0.000 0.000 0.205 16 Q C 2.515 178.544 176.000 0.049 0.000 0.992 16 Q CA 2.147 57.988 55.803 0.063 0.000 0.849 16 Q CB -0.372 28.417 28.738 0.085 0.000 0.918 16 Q HN 0.431 nan 8.270 nan 0.000 0.421 17 L N -0.507 120.752 121.223 0.061 0.000 2.622 17 L HA 0.036 4.376 4.340 0.000 0.000 0.233 17 L C 1.580 178.532 176.870 0.137 0.000 1.156 17 L CA 0.761 55.628 54.840 0.045 0.000 0.866 17 L CB -0.574 41.504 42.059 0.031 0.000 0.980 17 L HN 0.325 nan 8.230 nan 0.000 0.448 18 N N 0.703 119.477 118.700 0.124 0.000 2.354 18 N HA -0.071 4.669 4.740 0.000 0.000 0.179 18 N C 0.194 175.784 175.510 0.132 0.000 1.021 18 N CA 0.385 53.518 53.050 0.138 0.000 0.887 18 N CB 0.304 38.800 38.487 0.016 0.000 0.974 18 N HN 0.498 nan 8.380 nan 0.000 0.437 19 E N 0.805 121.048 120.200 0.072 0.000 2.259 19 E HA -0.016 4.334 4.350 0.000 0.000 0.281 19 E C 0.693 177.305 176.600 0.020 0.000 1.037 19 E CA -0.190 56.235 56.400 0.042 0.000 0.854 19 E CB 1.478 31.183 29.700 0.008 0.000 1.051 19 E HN 0.155 nan 8.360 nan 0.000 0.409 20 C N 3.532 122.827 119.300 -0.009 0.000 2.380 20 C HA -0.180 4.280 4.460 0.000 0.000 0.302 20 C C 1.255 176.053 174.990 -0.319 0.000 1.361 20 C CA 1.562 60.408 59.018 -0.287 0.000 1.819 20 C CB -1.515 26.003 27.740 -0.371 0.000 1.868 20 C HN 0.656 nan 8.230 nan 0.000 0.547 21 K N 1.392 121.700 120.400 -0.153 0.000 2.489 21 K HA 0.219 4.539 4.320 0.000 0.000 0.278 21 K C 0.409 176.945 176.600 -0.105 0.000 1.000 21 K CA 0.422 56.643 56.287 -0.110 0.000 1.012 21 K CB 0.029 32.495 32.500 -0.056 0.000 0.903 21 K HN 0.848 nan 8.250 nan 0.000 0.485 22 Q N 1.000 120.747 119.800 -0.089 0.000 2.237 22 Q HA 0.621 4.961 4.340 0.000 0.000 0.219 22 Q C -0.412 175.575 176.000 -0.022 0.000 0.999 22 Q CA -0.800 54.976 55.803 -0.046 0.000 0.959 22 Q CB 0.597 29.321 28.738 -0.023 0.000 1.173 22 Q HN 0.557 nan 8.270 nan 0.000 0.527 23 L N 0.958 122.188 121.223 0.011 0.000 2.416 23 L HA 0.359 4.699 4.340 0.000 0.000 0.262 23 L C 0.679 177.591 176.870 0.071 0.000 1.093 23 L CA -0.856 53.940 54.840 -0.073 0.000 0.801 23 L CB 1.489 43.395 42.059 -0.254 0.000 1.191 23 L HN 0.913 nan 8.230 nan 0.000 0.459 24 S N -0.729 114.965 115.700 -0.011 0.000 2.661 24 S HA 0.135 4.605 4.470 0.000 0.000 0.265 24 S C 0.880 175.556 174.600 0.127 0.000 1.225 24 S CA -0.455 57.814 58.200 0.115 0.000 0.986 24 S CB 1.148 64.373 63.200 0.042 0.000 1.008 24 S HN 0.645 nan 8.310 nan 0.000 0.565 25 E N 0.504 120.798 120.200 0.156 0.000 2.023 25 E HA -0.133 4.217 4.350 0.000 0.000 0.196 25 E C 2.204 178.790 176.600 -0.023 0.000 1.003 25 E CA 1.678 58.109 56.400 0.052 0.000 0.809 25 E CB -0.650 29.116 29.700 0.110 0.000 0.755 25 E HN 0.671 nan 8.360 nan 0.000 0.449 26 S N -0.052 115.636 115.700 -0.020 0.000 2.395 26 S HA -0.112 4.358 4.470 0.000 0.000 0.225 26 S C 1.917 176.449 174.600 -0.114 0.000 1.027 26 S CA 0.894 59.056 58.200 -0.063 0.000 0.965 26 S CB 0.006 63.200 63.200 -0.009 0.000 0.812 26 S HN 0.210 nan 8.310 nan 0.000 0.482 27 Q N 0.151 119.871 119.800 -0.132 0.000 2.133 27 Q HA -0.132 4.208 4.340 0.000 0.000 0.208 27 Q C 2.183 177.884 176.000 -0.498 0.000 0.991 27 Q CA 1.979 57.575 55.803 -0.346 0.000 0.867 27 Q CB -0.306 28.095 28.738 -0.562 0.000 0.911 27 Q HN 0.448 nan 8.270 nan 0.000 0.417 28 V N 0.947 120.643 119.914 -0.362 0.000 2.283 28 V HA -0.267 3.853 4.120 0.000 0.000 0.243 28 V C 2.641 178.486 176.094 -0.415 0.000 1.039 28 V CA 2.293 64.380 62.300 -0.355 0.000 1.016 28 V CB -1.037 30.625 31.823 -0.269 0.000 0.650 28 V HN 0.453 nan 8.190 nan 0.000 0.449 29 K N -0.398 119.702 120.400 -0.500 0.000 2.127 29 K HA -0.274 4.046 4.320 0.000 0.000 0.208 29 K C 2.149 178.426 176.600 -0.539 0.000 1.047 29 K CA 2.424 58.163 56.287 -0.915 0.000 0.927 29 K CB -1.121 30.785 32.500 -0.990 0.000 0.716 29 K HN 0.534 nan 8.250 nan 0.000 0.450 30 S N -0.053 115.483 115.700 -0.273 0.000 2.486 30 S HA 0.174 4.644 4.470 0.000 0.000 0.220 30 S C 1.714 176.329 174.600 0.025 0.000 1.011 30 S CA 0.319 58.450 58.200 -0.115 0.000 0.921 30 S CB 0.027 63.220 63.200 -0.011 0.000 0.785 30 S HN 0.442 nan 8.310 nan 0.000 0.517 31 L N 0.997 122.254 121.223 0.056 0.000 2.056 31 L HA -0.095 4.245 4.340 0.000 0.000 0.207 31 L C 1.907 178.779 176.870 0.003 0.000 1.078 31 L CA 1.550 56.504 54.840 0.189 0.000 0.749 31 L CB -0.750 41.345 42.059 0.060 0.000 0.901 31 L HN 0.364 nan 8.230 nan 0.000 0.433 32 C N -0.004 119.183 119.300 -0.189 0.000 2.432 32 C HA -0.121 4.339 4.460 0.000 0.000 0.280 32 C C 2.571 177.451 174.990 -0.183 0.000 1.353 32 C CA 0.664 59.537 59.018 -0.242 0.000 1.766 32 C CB -0.566 26.926 27.740 -0.413 0.000 1.924 32 C HN 0.540 nan 8.230 nan 0.000 0.509 33 E N 0.377 120.465 120.200 -0.187 0.000 2.076 33 E HA -0.094 4.256 4.350 0.000 0.000 0.190 33 E C 2.141 178.659 176.600 -0.136 0.000 0.979 33 E CA 0.685 56.979 56.400 -0.176 0.000 0.807 33 E CB 0.106 29.691 29.700 -0.192 0.000 0.761 33 E HN 0.388 nan 8.360 nan 0.000 0.454 34 K N -0.253 120.098 120.400 -0.081 0.000 2.365 34 K HA 0.002 4.322 4.320 0.000 0.000 0.199 34 K C 1.574 178.168 176.600 -0.009 0.000 1.045 34 K CA 0.811 57.073 56.287 -0.041 0.000 0.962 34 K CB 0.348 32.871 32.500 0.038 0.000 0.759 34 K HN 0.079 nan 8.250 nan 0.000 0.469 35 A N 0.598 123.410 122.820 -0.014 0.000 2.169 35 A HA 0.016 4.336 4.320 0.000 0.000 0.210 35 A C 1.942 179.483 177.584 -0.072 0.000 1.168 35 A CA 0.340 52.375 52.037 -0.005 0.000 0.813 35 A CB 0.030 19.052 19.000 0.036 0.000 0.861 35 A HN 0.086 nan 8.150 nan 0.000 0.481 36 K N -0.402 119.902 120.400 -0.160 0.000 2.283 36 K HA -0.121 4.199 4.320 0.000 0.000 0.202 36 K C 1.550 177.887 176.600 -0.438 0.000 1.048 36 K CA 1.522 57.596 56.287 -0.355 0.000 0.948 36 K CB 0.067 32.344 32.500 -0.372 0.000 0.742 36 K HN 0.451 nan 8.250 nan 0.000 0.458 37 E N -0.012 120.047 120.200 -0.235 0.000 2.340 37 E HA 0.103 4.453 4.350 0.000 0.000 0.198 37 E C 1.373 177.922 176.600 -0.086 0.000 0.961 37 E CA 0.008 56.305 56.400 -0.173 0.000 0.905 37 E CB 0.281 29.904 29.700 -0.129 0.000 0.884 37 E HN 0.173 nan 8.360 nan 0.000 0.491 38 I N 0.439 120.979 120.570 -0.051 0.000 3.291 38 I HA -0.093 4.077 4.170 0.000 0.000 0.279 38 I C 0.914 177.045 176.117 0.022 0.000 1.294 38 I CA 0.367 61.666 61.300 -0.002 0.000 1.428 38 I CB 0.350 38.363 38.000 0.021 0.000 1.070 38 I HN 0.176 nan 8.210 nan 0.000 0.478 39 L N -0.670 120.559 121.223 0.010 0.000 2.286 39 L HA 0.001 4.341 4.340 0.000 0.000 0.203 39 L C 2.429 179.366 176.870 0.110 0.000 1.068 39 L CA 1.428 56.311 54.840 0.071 0.000 0.811 39 L CB -1.260 40.861 42.059 0.103 0.000 0.989 39 L HN 0.170 nan 8.230 nan 0.000 0.467 40 T N 0.397 114.999 114.554 0.080 0.000 2.996 40 T HA -0.180 4.170 4.350 0.000 0.000 0.271 40 T C 1.861 176.632 174.700 0.119 0.000 1.126 40 T CA 1.898 64.109 62.100 0.184 0.000 1.103 40 T CB -0.028 68.927 68.868 0.146 0.000 0.870 40 T HN 0.407 nan 8.240 nan 0.000 0.528 41 K N 0.606 121.051 120.400 0.075 0.000 2.167 41 K HA 0.168 4.488 4.320 0.000 0.000 0.203 41 K C 1.072 177.715 176.600 0.073 0.000 1.052 41 K CA 0.870 57.194 56.287 0.062 0.000 0.956 41 K CB -0.332 32.194 32.500 0.043 0.000 0.735 41 K HN 0.707 nan 8.250 nan 0.000 0.451 42 E N 0.175 120.427 120.200 0.087 0.000 2.371 42 E HA 0.292 4.642 4.350 0.000 0.000 0.257 42 E C -0.240 176.415 176.600 0.091 0.000 1.134 42 E CA -0.243 56.210 56.400 0.088 0.000 0.919 42 E CB 1.336 31.095 29.700 0.097 0.000 1.025 42 E HN 0.365 nan 8.360 nan 0.000 0.438 43 S N 0.395 116.145 115.700 0.083 0.000 2.690 43 S HA 0.154 4.624 4.470 0.000 0.000 0.291 43 S C 0.707 175.358 174.600 0.086 0.000 1.138 43 S CA -0.556 57.692 58.200 0.081 0.000 1.013 43 S CB 0.871 64.115 63.200 0.073 0.000 1.053 43 S HN 0.517 nan 8.310 nan 0.000 0.539 44 N N 0.999 119.751 118.700 0.085 0.000 2.027 44 N HA -0.152 4.588 4.740 0.000 0.000 0.200 44 N C 0.483 176.052 175.510 0.099 0.000 1.042 44 N CA 1.631 54.736 53.050 0.092 0.000 0.871 44 N CB -0.533 38.013 38.487 0.098 0.000 1.063 44 N HN 0.379 nan 8.380 nan 0.000 0.438 45 V N 1.139 121.123 119.914 0.117 0.000 2.498 45 V HA 0.168 4.288 4.120 0.000 0.000 0.279 45 V C -0.576 175.573 176.094 0.091 0.000 1.048 45 V CA -0.290 62.081 62.300 0.118 0.000 0.967 45 V CB 1.419 33.358 31.823 0.193 0.000 0.988 45 V HN 0.225 nan 8.190 nan 0.000 0.473 46 Q N 4.436 124.278 119.800 0.070 0.000 2.381 46 Q HA 0.323 4.663 4.340 0.000 0.000 0.263 46 Q C -0.605 175.433 176.000 0.063 0.000 1.030 46 Q CA -0.471 55.373 55.803 0.068 0.000 0.772 46 Q CB 1.534 30.313 28.738 0.069 0.000 1.232 46 Q HN 0.886 nan 8.270 nan 0.000 0.476 47 E N 1.732 121.972 120.200 0.066 0.000 2.328 47 E HA 0.175 4.525 4.350 0.000 0.000 0.265 47 E C -1.004 175.628 176.600 0.053 0.000 1.057 47 E CA 0.037 56.474 56.400 0.062 0.000 0.916 47 E CB 0.579 30.313 29.700 0.057 0.000 0.993 47 E HN 0.210 nan 8.360 nan 0.000 0.446 48 V N 5.797 125.741 119.914 0.049 0.000 2.459 48 V HA 0.365 4.485 4.120 0.000 0.000 0.295 48 V C -0.144 175.970 176.094 0.033 0.000 1.029 48 V CA -0.943 61.382 62.300 0.042 0.000 0.874 48 V CB 1.582 33.428 31.823 0.038 0.000 0.985 48 V HN 0.716 nan 8.190 nan 0.000 0.438 49 R N 2.226 122.742 120.500 0.027 0.000 2.756 49 R HA 0.101 4.441 4.340 0.000 0.000 0.264 49 R C 1.351 177.656 176.300 0.007 0.000 1.026 49 R CA 0.206 56.316 56.100 0.018 0.000 1.121 49 R CB -0.321 29.988 30.300 0.015 0.000 0.999 49 R HN 0.830 nan 8.270 nan 0.000 0.449 50 C N 2.365 121.667 119.300 0.003 0.000 2.455 50 C HA 0.039 4.499 4.460 0.000 0.000 0.281 50 C C -1.220 173.757 174.990 -0.021 0.000 1.237 50 C CA 0.471 59.488 59.018 -0.002 0.000 1.726 50 C CB -1.199 26.541 27.740 -0.001 0.000 2.068 50 C HN 0.689 nan 8.230 nan 0.000 0.466 51 P HA 0.369 nan 4.420 nan 0.000 0.276 51 P C -0.955 176.294 177.300 -0.085 0.000 1.264 51 P CA 0.701 63.764 63.100 -0.061 0.000 0.769 51 P CB 0.714 32.375 31.700 -0.064 0.000 0.840 52 V N 0.423 120.274 119.914 -0.105 0.000 3.120 52 V HA 0.612 4.732 4.120 0.000 0.000 0.303 52 V C -0.536 175.447 176.094 -0.184 0.000 1.238 52 V CA -0.786 61.427 62.300 -0.145 0.000 1.008 52 V CB 1.929 33.700 31.823 -0.087 0.000 1.064 52 V HN 0.280 nan 8.190 nan 0.000 0.434 53 T N 2.053 116.440 114.554 -0.278 0.000 2.767 53 T HA 0.644 4.994 4.350 0.000 0.000 0.284 53 T C -0.264 174.355 174.700 -0.135 0.000 0.973 53 T CA -0.396 61.564 62.100 -0.234 0.000 0.996 53 T CB 1.454 70.110 68.868 -0.354 0.000 0.927 53 T HN 0.715 nan 8.240 nan 0.000 0.456 54 V N 3.416 123.274 119.914 -0.092 0.000 2.370 54 V HA 0.343 4.463 4.120 0.000 0.000 0.279 54 V C 0.179 176.242 176.094 -0.052 0.000 1.029 54 V CA -0.763 61.496 62.300 -0.068 0.000 0.870 54 V CB 0.593 32.405 31.823 -0.019 0.000 0.984 54 V HN 1.058 nan 8.190 nan 0.000 0.451 55 C N 3.694 122.919 119.300 -0.125 0.000 2.470 55 C HA 0.938 5.398 4.460 0.000 0.000 0.341 55 C C 1.149 176.173 174.990 0.056 0.000 1.190 55 C CA -0.341 58.646 59.018 -0.051 0.000 1.904 55 C CB 1.178 28.811 27.740 -0.179 0.000 2.354 55 C HN 1.019 nan 8.230 nan 0.000 0.509 56 G N 0.002 108.835 108.800 0.055 0.000 3.039 56 G HA2 0.453 4.413 3.960 0.000 0.000 0.159 56 G HA3 0.453 4.413 3.960 0.000 0.000 0.159 56 G C -1.075 173.753 174.900 -0.120 0.000 1.284 56 G CA -0.240 44.857 45.100 -0.005 0.000 0.996 56 G HN 0.691 nan 8.290 nan 0.000 0.592 57 D N -0.329 119.844 120.400 -0.378 0.000 2.487 57 D HA 0.181 4.821 4.640 0.000 0.000 0.243 57 D C 0.795 176.726 176.300 -0.615 0.000 1.154 57 D CA 0.144 53.769 54.000 -0.624 0.000 0.876 57 D CB 1.885 42.169 40.800 -0.860 0.000 1.161 57 D HN 0.033 nan 8.370 nan 0.000 0.478 58 V N 3.971 123.660 119.914 -0.375 0.000 3.612 58 V HA -0.054 4.066 4.120 0.000 0.000 0.268 58 V C 0.599 176.659 176.094 -0.056 0.000 1.365 58 V CA 0.129 62.330 62.300 -0.164 0.000 1.044 58 V CB -0.425 31.387 31.823 -0.018 0.000 0.820 58 V HN 0.749 nan 8.190 nan 0.000 0.444 59 H N 0.592 119.584 119.070 -0.129 0.000 2.740 59 H HA -0.224 4.332 4.556 0.000 0.000 0.306 59 H C 1.565 176.937 175.328 0.073 0.000 1.096 59 H CA 1.396 57.399 56.048 -0.075 0.000 1.155 59 H CB -1.399 28.312 29.762 -0.086 0.000 1.367 59 H HN 0.879 nan 8.280 nan 0.000 0.387 60 G N -0.167 108.766 108.800 0.221 0.000 2.176 60 G HA2 -0.281 3.679 3.960 0.000 0.000 0.232 60 G HA3 -0.281 3.679 3.960 0.000 0.000 0.232 60 G C 0.343 175.495 174.900 0.420 0.000 0.986 60 G CA 0.227 45.510 45.100 0.306 0.000 0.643 60 G HN 0.510 nan 8.290 nan 0.000 0.522 61 Q N 0.199 120.227 119.800 0.381 0.000 3.004 61 Q HA 0.387 4.727 4.340 0.000 0.000 0.256 61 Q C 1.156 177.418 176.000 0.436 0.000 1.387 61 Q CA -0.425 55.676 55.803 0.495 0.000 0.962 61 Q CB -0.076 28.914 28.738 0.420 0.000 1.676 61 Q HN 0.552 nan 8.270 nan 0.000 0.568 62 F N 2.242 122.403 119.950 0.353 0.000 2.025 62 F HA -0.335 4.192 4.527 0.000 0.000 0.297 62 F C 2.218 178.101 175.800 0.138 0.000 1.132 62 F CA 1.853 59.970 58.000 0.196 0.000 1.191 62 F CB 0.035 39.113 39.000 0.131 0.000 0.963 62 F HN 0.597 nan 8.300 nan 0.000 0.481 63 H N 0.215 119.340 119.070 0.091 0.000 2.541 63 H HA -0.127 4.429 4.556 0.000 0.000 0.289 63 H C 1.375 176.675 175.328 -0.047 0.000 1.054 63 H CA 1.717 57.725 56.048 -0.066 0.000 1.250 63 H CB -0.333 29.447 29.762 0.031 0.000 1.369 63 H HN 0.443 nan 8.280 nan 0.000 0.578 64 D N -0.221 120.292 120.400 0.188 0.000 2.262 64 D HA -0.096 4.544 4.640 0.000 0.000 0.212 64 D C 2.326 178.638 176.300 0.019 0.000 0.964 64 D CA 0.062 54.170 54.000 0.181 0.000 0.875 64 D CB -0.208 40.770 40.800 0.297 0.000 0.996 64 D HN 0.285 nan 8.370 nan 0.000 0.497 65 L N 0.816 122.008 121.223 -0.051 0.000 2.127 65 L HA -0.143 4.197 4.340 0.000 0.000 0.211 65 L C 1.907 178.605 176.870 -0.287 0.000 1.089 65 L CA 1.386 56.104 54.840 -0.203 0.000 0.757 65 L CB -0.306 41.663 42.059 -0.151 0.000 0.899 65 L HN -0.123 nan 8.230 nan 0.000 0.434 66 M N -0.753 118.688 119.600 -0.264 0.000 2.156 66 M HA -0.127 4.353 4.480 0.000 0.000 0.264 66 M C 2.257 178.476 176.300 -0.135 0.000 1.067 66 M CA 1.561 56.752 55.300 -0.182 0.000 1.131 66 M CB -1.337 31.018 32.600 -0.408 0.000 1.368 66 M HN 0.358 nan 8.290 nan 0.000 0.416 67 E N 1.055 121.164 120.200 -0.152 0.000 2.153 67 E HA -0.157 4.193 4.350 0.000 0.000 0.194 67 E C 2.059 178.365 176.600 -0.490 0.000 0.988 67 E CA 0.979 57.269 56.400 -0.183 0.000 0.811 67 E CB -0.406 29.268 29.700 -0.042 0.000 0.746 67 E HN 0.490 nan 8.360 nan 0.000 0.466 68 L N -0.712 120.069 121.223 -0.736 0.000 2.046 68 L HA -0.128 4.212 4.340 0.000 0.000 0.208 68 L C 1.809 178.338 176.870 -0.568 0.000 1.077 68 L CA 1.302 55.523 54.840 -1.032 0.000 0.747 68 L CB -0.224 41.327 42.059 -0.847 0.000 0.896 68 L HN 0.144 nan 8.230 nan 0.000 0.432 69 F N 0.164 119.952 119.950 -0.271 0.000 2.206 69 F HA -0.064 4.463 4.527 0.000 0.000 0.298 69 F C 2.616 178.347 175.800 -0.116 0.000 1.090 69 F CA 0.984 58.897 58.000 -0.144 0.000 1.323 69 F CB -0.489 38.419 39.000 -0.154 0.000 1.028 69 F HN -0.027 nan 8.300 nan 0.000 0.492 70 R N -0.194 120.317 120.500 0.019 0.000 2.152 70 R HA -0.112 4.228 4.340 0.000 0.000 0.232 70 R C 1.969 178.245 176.300 -0.040 0.000 1.117 70 R CA 0.949 57.039 56.100 -0.015 0.000 0.981 70 R CB -0.358 29.921 30.300 -0.035 0.000 0.870 70 R HN 0.284 nan 8.270 nan 0.000 0.451 71 I N -0.690 119.813 120.570 -0.110 0.000 2.400 71 I HA -0.036 4.134 4.170 0.000 0.000 0.248 71 I C 1.524 177.618 176.117 -0.040 0.000 1.109 71 I CA 1.247 62.488 61.300 -0.098 0.000 1.425 71 I CB -0.488 37.387 38.000 -0.208 0.000 1.094 71 I HN 0.132 nan 8.210 nan 0.000 0.425 72 G N 0.383 109.176 108.800 -0.011 0.000 4.864 72 G HA2 0.494 4.454 3.960 0.000 0.000 0.280 72 G HA3 0.494 4.454 3.960 0.000 0.000 0.280 72 G C 0.449 175.410 174.900 0.103 0.000 1.239 72 G CA 0.175 45.292 45.100 0.029 0.000 0.951 72 G HN 0.544 nan 8.290 nan 0.000 0.583 73 G N 0.405 109.267 108.800 0.104 0.000 2.733 73 G HA2 -0.175 3.785 3.960 0.000 0.000 0.686 73 G HA3 -0.175 3.785 3.960 0.000 0.000 0.686 73 G C -0.237 174.802 174.900 0.231 0.000 1.373 73 G CA -0.767 44.393 45.100 0.101 0.000 0.838 73 G HN 0.530 nan 8.290 nan 0.000 0.588 74 K N 0.110 120.560 120.400 0.083 0.000 2.107 74 K HA 0.526 4.846 4.320 0.000 0.000 0.251 74 K C 1.652 178.239 176.600 -0.020 0.000 1.012 74 K CA 0.112 56.385 56.287 -0.023 0.000 0.920 74 K CB 1.296 33.725 32.500 -0.118 0.000 1.033 74 K HN 0.487 nan 8.250 nan 0.000 0.478 75 S N 1.365 116.948 115.700 -0.196 0.000 2.402 75 S HA -0.021 4.449 4.470 0.000 0.000 0.229 75 S C -0.938 173.526 174.600 -0.226 0.000 1.021 75 S CA 0.817 58.972 58.200 -0.075 0.000 0.974 75 S CB -0.535 62.530 63.200 -0.225 0.000 0.800 75 S HN 0.491 nan 8.310 nan 0.000 0.484 76 P HA 0.022 nan 4.420 nan 0.000 0.214 76 P C 0.604 177.708 177.300 -0.327 0.000 1.162 76 P CA 1.145 63.752 63.100 -0.821 0.000 0.871 76 P CB -0.247 30.775 31.700 -1.131 0.000 0.783 77 D N -0.152 120.115 120.400 -0.222 0.000 2.264 77 D HA -0.038 4.602 4.640 0.000 0.000 0.208 77 D C 0.775 177.002 176.300 -0.122 0.000 0.966 77 D CA 1.183 55.103 54.000 -0.133 0.000 0.864 77 D CB -0.333 40.408 40.800 -0.098 0.000 0.933 77 D HN 0.321 nan 8.370 nan 0.000 0.499 78 T N -1.677 112.797 114.554 -0.135 0.000 2.841 78 T HA 0.438 4.788 4.350 0.000 0.000 0.285 78 T C -0.215 174.267 174.700 -0.364 0.000 0.991 78 T CA -0.982 60.974 62.100 -0.239 0.000 0.966 78 T CB 1.396 70.092 68.868 -0.286 0.000 0.962 78 T HN -0.166 nan 8.240 nan 0.000 0.438 79 N N 2.157 120.664 118.700 -0.322 0.000 2.479 79 N HA 0.369 5.109 4.740 0.000 0.000 0.257 79 N C -1.078 174.159 175.510 -0.456 0.000 1.232 79 N CA -0.132 52.771 53.050 -0.246 0.000 0.920 79 N CB 0.478 38.881 38.487 -0.140 0.000 1.105 79 N HN 0.546 nan 8.380 nan 0.000 0.444 80 Y N 0.261 120.530 120.300 -0.051 0.000 2.693 80 Y HA 0.707 5.257 4.550 0.000 0.000 0.331 80 Y C -0.635 175.169 175.900 -0.159 0.000 1.092 80 Y CA -1.019 56.985 58.100 -0.160 0.000 1.131 80 Y CB 1.335 39.677 38.460 -0.196 0.000 1.318 80 Y HN 0.266 nan 8.280 nan 0.000 0.510 81 L N 1.333 122.490 121.223 -0.111 0.000 2.949 81 L HA 0.439 4.779 4.340 0.000 0.000 0.258 81 L C -2.367 174.386 176.870 -0.196 0.000 0.941 81 L CA -0.558 54.246 54.840 -0.059 0.000 1.053 81 L CB 0.228 42.282 42.059 -0.008 0.000 1.550 81 L HN 0.398 nan 8.230 nan 0.000 0.493 82 F N 4.304 124.344 119.950 0.150 0.000 2.399 82 F HA 0.493 5.020 4.527 0.000 0.000 0.328 82 F C 1.329 177.218 175.800 0.148 0.000 1.084 82 F CA -0.642 57.456 58.000 0.164 0.000 1.053 82 F CB 1.512 40.671 39.000 0.264 0.000 1.209 82 F HN 0.518 nan 8.300 nan 0.000 0.502 83 M N 1.094 120.868 119.600 0.290 0.000 2.287 83 M HA 0.307 4.787 4.480 0.000 0.000 0.266 83 M C 0.715 177.120 176.300 0.175 0.000 1.079 83 M CA 0.979 56.395 55.300 0.194 0.000 1.146 83 M CB -0.080 32.595 32.600 0.126 0.000 1.374 83 M HN 0.827 nan 8.290 nan 0.000 0.435 84 G N -1.390 107.385 108.800 -0.042 0.000 2.347 84 G HA2 0.153 4.113 3.960 0.000 0.000 0.341 84 G HA3 0.153 4.113 3.960 0.000 0.000 0.341 84 G C -1.509 172.842 174.900 -0.915 0.000 1.287 84 G CA -0.705 43.954 45.100 -0.735 0.000 0.984 84 G HN 0.078 nan 8.290 nan 0.000 0.526 85 D N -1.317 118.384 120.400 -1.165 0.000 3.437 85 D HA -0.122 4.518 4.640 0.000 0.000 0.243 85 D C 0.358 176.102 176.300 -0.927 0.000 1.104 85 D CA 1.607 55.030 54.000 -0.961 0.000 1.009 85 D CB -1.176 39.086 40.800 -0.897 0.000 0.937 85 D HN 0.676 nan 8.370 nan 0.000 0.417 86 Y N -1.369 118.699 120.300 -0.386 0.000 2.498 86 Y HA 0.155 4.705 4.550 0.000 0.000 0.259 86 Y C 2.159 177.961 175.900 -0.163 0.000 1.086 86 Y CA 0.303 58.239 58.100 -0.272 0.000 1.287 86 Y CB 0.116 38.430 38.460 -0.244 0.000 1.146 86 Y HN 0.298 nan 8.280 nan 0.000 0.523 87 V N -3.070 116.807 119.914 -0.062 0.000 3.660 87 V HA 0.246 4.366 4.120 0.000 0.000 0.276 87 V C 0.727 176.951 176.094 0.217 0.000 1.317 87 V CA 0.576 62.865 62.300 -0.019 0.000 1.097 87 V CB -0.453 31.157 31.823 -0.356 0.000 0.863 87 V HN 0.188 nan 8.190 nan 0.000 0.438 88 N N 0.841 119.708 118.700 0.278 0.000 2.518 88 N HA 0.152 4.892 4.740 0.000 0.000 0.230 88 N C 1.721 177.361 175.510 0.216 0.000 1.022 88 N CA 0.067 53.313 53.050 0.328 0.000 1.172 88 N CB -0.106 38.663 38.487 0.470 0.000 1.498 88 N HN 0.070 nan 8.380 nan 0.000 0.602 89 R N 1.197 121.732 120.500 0.059 0.000 2.189 89 R HA 0.143 4.483 4.340 0.000 0.000 0.223 89 R C 0.801 177.106 176.300 0.008 0.000 1.092 89 R CA 0.420 56.499 56.100 -0.034 0.000 0.989 89 R CB -0.815 29.328 30.300 -0.263 0.000 0.876 89 R HN 0.271 nan 8.270 nan 0.000 0.457 90 G N -1.923 106.950 108.800 0.122 0.000 2.570 90 G HA2 -0.096 3.864 3.960 0.000 0.000 0.276 90 G HA3 -0.096 3.864 3.960 0.000 0.000 0.276 90 G C 0.167 175.225 174.900 0.264 0.000 1.346 90 G CA -0.152 45.064 45.100 0.193 0.000 1.034 90 G HN 0.374 nan 8.290 nan 0.000 0.512 91 Y N -1.428 118.982 120.300 0.184 0.000 2.343 91 Y HA 0.198 4.748 4.550 0.000 0.000 0.294 91 Y C 0.700 176.470 175.900 -0.217 0.000 1.122 91 Y CA 0.056 58.074 58.100 -0.136 0.000 1.173 91 Y CB 0.417 38.596 38.460 -0.467 0.000 1.077 91 Y HN 0.349 nan 8.280 nan 0.000 0.542 92 Y N 0.976 121.564 120.300 0.480 0.000 2.888 92 Y HA 0.236 4.786 4.550 0.000 0.000 0.341 92 Y C 1.270 177.327 175.900 0.263 0.000 1.241 92 Y CA -0.608 57.662 58.100 0.283 0.000 1.440 92 Y CB 0.454 38.977 38.460 0.104 0.000 1.517 92 Y HN 0.034 nan 8.280 nan 0.000 0.518 93 S N -0.518 115.417 115.700 0.392 0.000 2.345 93 S HA -0.152 4.318 4.470 0.000 0.000 0.219 93 S C 2.140 176.927 174.600 0.312 0.000 1.031 93 S CA 1.019 59.437 58.200 0.362 0.000 0.984 93 S CB -0.401 63.109 63.200 0.515 0.000 0.874 93 S HN 0.471 nan 8.310 nan 0.000 0.451 94 V N 2.400 122.560 119.914 0.410 0.000 2.317 94 V HA -0.251 3.869 4.120 0.000 0.000 0.251 94 V C 2.305 178.495 176.094 0.160 0.000 1.065 94 V CA 2.116 64.622 62.300 0.343 0.000 1.049 94 V CB -0.892 31.142 31.823 0.352 0.000 0.651 94 V HN 0.442 nan 8.190 nan 0.000 0.450 95 E N -0.681 119.568 120.200 0.082 0.000 2.285 95 E HA -0.072 4.278 4.350 0.000 0.000 0.194 95 E C 2.151 178.747 176.600 -0.007 0.000 0.997 95 E CA 1.148 57.474 56.400 -0.123 0.000 0.845 95 E CB -0.244 29.122 29.700 -0.557 0.000 0.782 95 E HN 0.596 nan 8.360 nan 0.000 0.491 96 T N -0.198 114.447 114.554 0.152 0.000 2.781 96 T HA -0.055 4.295 4.350 0.000 0.000 0.252 96 T C 1.936 176.652 174.700 0.027 0.000 1.039 96 T CA 0.780 63.022 62.100 0.238 0.000 1.147 96 T CB -0.351 68.678 68.868 0.269 0.000 0.865 96 T HN 0.041 nan 8.240 nan 0.000 0.423 97 V N 1.307 121.179 119.914 -0.070 0.000 2.720 97 V HA -0.138 3.982 4.120 0.000 0.000 0.256 97 V C 2.502 178.555 176.094 -0.069 0.000 1.082 97 V CA 2.161 64.344 62.300 -0.195 0.000 1.101 97 V CB -0.579 31.013 31.823 -0.384 0.000 0.693 97 V HN 0.545 nan 8.190 nan 0.000 0.479 98 T N -0.918 113.652 114.554 0.027 0.000 3.014 98 T HA -0.027 4.323 4.350 0.000 0.000 0.263 98 T C 1.604 176.404 174.700 0.166 0.000 1.078 98 T CA 1.249 63.512 62.100 0.271 0.000 1.135 98 T CB 0.004 69.097 68.868 0.375 0.000 0.895 98 T HN 0.425 nan 8.240 nan 0.000 0.480 99 L N 0.842 122.136 121.223 0.119 0.000 2.044 99 L HA 0.240 4.580 4.340 0.000 0.000 0.205 99 L C 2.085 178.988 176.870 0.055 0.000 1.075 99 L CA 1.693 56.606 54.840 0.122 0.000 0.747 99 L CB -0.678 41.510 42.059 0.216 0.000 0.903 99 L HN 0.247 nan 8.230 nan 0.000 0.435 100 L N -1.440 119.753 121.223 -0.051 0.000 2.093 100 L HA -0.164 4.176 4.340 0.000 0.000 0.208 100 L C 2.449 179.268 176.870 -0.085 0.000 1.085 100 L CA 0.828 55.557 54.840 -0.186 0.000 0.755 100 L CB -0.597 41.113 42.059 -0.582 0.000 0.904 100 L HN 0.144 nan 8.230 nan 0.000 0.435 101 V N 0.037 119.947 119.914 -0.007 0.000 2.358 101 V HA -0.235 3.885 4.120 0.000 0.000 0.246 101 V C 2.752 178.915 176.094 0.116 0.000 1.047 101 V CA 1.671 64.021 62.300 0.083 0.000 1.035 101 V CB -0.603 31.330 31.823 0.182 0.000 0.658 101 V HN 0.457 nan 8.190 nan 0.000 0.452 102 A N -0.219 122.684 122.820 0.139 0.000 1.908 102 A HA -0.187 4.133 4.320 0.000 0.000 0.218 102 A C 2.123 179.787 177.584 0.134 0.000 1.181 102 A CA 1.780 53.916 52.037 0.165 0.000 0.627 102 A CB -0.612 18.506 19.000 0.196 0.000 0.818 102 A HN 0.512 nan 8.150 nan 0.000 0.445 103 L N -1.065 120.233 121.223 0.126 0.000 2.549 103 L HA -0.135 4.205 4.340 0.000 0.000 0.229 103 L C 2.350 179.333 176.870 0.188 0.000 1.158 103 L CA 1.239 56.179 54.840 0.167 0.000 0.842 103 L CB -0.299 41.838 42.059 0.129 0.000 0.952 103 L HN 0.387 nan 8.230 nan 0.000 0.452 104 K N 0.643 121.128 120.400 0.142 0.000 2.025 104 K HA -0.088 4.232 4.320 0.000 0.000 0.211 104 K C 1.818 178.486 176.600 0.114 0.000 1.029 104 K CA 1.503 57.874 56.287 0.140 0.000 0.948 104 K CB -0.918 31.654 32.500 0.119 0.000 0.768 104 K HN -0.065 nan 8.250 nan 0.000 0.446 105 V N 1.959 121.932 119.914 0.098 0.000 2.764 105 V HA -0.230 3.890 4.120 0.000 0.000 0.261 105 V C 2.255 178.364 176.094 0.025 0.000 1.108 105 V CA 1.789 64.136 62.300 0.078 0.000 1.129 105 V CB -0.366 31.525 31.823 0.113 0.000 0.701 105 V HN 0.365 nan 8.190 nan 0.000 0.495 106 R N -0.223 120.272 120.500 -0.008 0.000 1.991 106 R HA 0.039 4.379 4.340 0.000 0.000 0.205 106 R C 0.386 176.582 176.300 -0.174 0.000 1.356 106 R CA 0.845 56.846 56.100 -0.164 0.000 1.066 106 R CB -0.765 29.398 30.300 -0.228 0.000 0.854 106 R HN 0.523 nan 8.270 nan 0.000 0.487 107 Y N 2.934 123.245 120.300 0.018 0.000 2.517 107 Y HA 0.049 4.599 4.550 0.000 0.000 0.341 107 Y C 1.631 177.562 175.900 0.053 0.000 1.247 107 Y CA 0.073 58.191 58.100 0.031 0.000 1.774 107 Y CB -0.079 38.404 38.460 0.039 0.000 1.641 107 Y HN 0.296 nan 8.280 nan 0.000 0.457 108 R N -0.116 120.459 120.500 0.126 0.000 2.235 108 R HA -0.083 4.257 4.340 0.000 0.000 0.213 108 R C 0.495 176.864 176.300 0.115 0.000 1.059 108 R CA 1.519 57.682 56.100 0.106 0.000 0.997 108 R CB 0.201 30.539 30.300 0.063 0.000 0.884 108 R HN 0.433 nan 8.270 nan 0.000 0.462 109 E N -0.525 119.750 120.200 0.125 0.000 2.485 109 E HA 0.172 4.522 4.350 0.000 0.000 0.213 109 E C 1.268 177.937 176.600 0.115 0.000 0.923 109 E CA -0.168 56.296 56.400 0.106 0.000 1.054 109 E CB 0.596 30.343 29.700 0.079 0.000 1.077 109 E HN 0.123 nan 8.360 nan 0.000 0.509 110 R N 0.274 120.867 120.500 0.156 0.000 2.276 110 R HA 0.142 4.482 4.340 0.000 0.000 0.203 110 R C 0.724 177.117 176.300 0.154 0.000 1.017 110 R CA 0.378 56.550 56.100 0.119 0.000 1.010 110 R CB -0.377 29.972 30.300 0.083 0.000 0.900 110 R HN 0.264 nan 8.270 nan 0.000 0.469 111 I N -4.306 116.387 120.570 0.205 0.000 3.074 111 I HA 0.528 4.698 4.170 0.000 0.000 0.310 111 I C -0.714 175.534 176.117 0.217 0.000 1.153 111 I CA -0.823 60.635 61.300 0.263 0.000 0.993 111 I CB 2.690 40.906 38.000 0.360 0.000 1.237 111 I HN -0.190 nan 8.210 nan 0.000 0.443 112 T N 4.436 119.134 114.554 0.240 0.000 3.071 112 T HA 0.699 5.049 4.350 0.000 0.000 0.311 112 T C -1.078 173.797 174.700 0.292 0.000 1.042 112 T CA -0.552 61.675 62.100 0.211 0.000 1.028 112 T CB 0.758 69.710 68.868 0.140 0.000 1.068 112 T HN 0.837 nan 8.240 nan 0.000 0.451 113 I N 3.712 124.447 120.570 0.275 0.000 2.389 113 I HA 0.625 4.795 4.170 0.000 0.000 0.288 113 I C -0.621 175.667 176.117 0.286 0.000 0.999 113 I CA -1.109 60.392 61.300 0.334 0.000 1.129 113 I CB 1.319 39.448 38.000 0.215 0.000 1.288 113 I HN 0.446 nan 8.210 nan 0.000 0.444 114 L N 4.825 126.224 121.223 0.294 0.000 2.400 114 L HA 0.575 4.915 4.340 0.000 0.000 0.264 114 L C 0.381 177.316 176.870 0.109 0.000 1.061 114 L CA -0.895 54.049 54.840 0.173 0.000 0.799 114 L CB 1.421 43.547 42.059 0.112 0.000 1.240 114 L HN 0.675 nan 8.230 nan 0.000 0.461 115 R N -0.208 120.298 120.500 0.010 0.000 2.349 115 R HA 0.511 4.851 4.340 0.000 0.000 0.299 115 R C -0.311 175.776 176.300 -0.355 0.000 1.027 115 R CA -0.220 55.801 56.100 -0.132 0.000 0.958 115 R CB 1.332 31.597 30.300 -0.058 0.000 1.047 115 R HN 0.793 nan 8.270 nan 0.000 0.468 116 G N 1.218 109.599 108.800 -0.699 0.000 2.537 116 G HA2 0.076 4.036 3.960 0.000 0.000 0.323 116 G HA3 0.076 4.036 3.960 0.000 0.000 0.323 116 G C 0.263 174.644 174.900 -0.866 0.000 1.207 116 G CA -0.791 43.440 45.100 -1.447 0.000 0.976 116 G HN 0.918 nan 8.290 nan 0.000 0.487 117 N N -1.294 116.903 118.700 -0.838 0.000 2.258 117 N HA -0.229 4.511 4.740 0.000 0.000 0.187 117 N C 1.266 176.579 175.510 -0.329 0.000 1.012 117 N CA 1.310 53.988 53.050 -0.619 0.000 0.870 117 N CB -0.193 37.443 38.487 -1.418 0.000 0.977 117 N HN 0.571 nan 8.380 nan 0.000 0.434 118 H N -0.409 118.434 119.070 -0.378 0.000 2.548 118 H HA 0.103 4.659 4.556 0.000 0.000 0.268 118 H C 0.272 175.399 175.328 -0.334 0.000 0.975 118 H CA 0.465 56.392 56.048 -0.201 0.000 1.195 118 H CB 0.345 30.041 29.762 -0.110 0.000 1.397 118 H HN 0.341 nan 8.280 nan 0.000 0.572 119 E N 1.543 121.454 120.200 -0.481 0.000 2.392 119 E HA 0.041 4.391 4.350 0.000 0.000 0.307 119 E C -0.259 176.151 176.600 -0.316 0.000 1.505 119 E CA -0.349 55.514 56.400 -0.896 0.000 1.716 119 E CB 0.140 29.228 29.700 -1.020 0.000 1.450 119 E HN 0.266 nan 8.360 nan 0.000 0.484 120 S N -1.181 114.489 115.700 -0.049 0.000 2.595 120 S HA 0.485 4.955 4.470 0.000 0.000 0.281 120 S C 0.677 175.446 174.600 0.280 0.000 1.117 120 S CA -0.922 57.362 58.200 0.139 0.000 0.873 120 S CB 1.792 65.079 63.200 0.144 0.000 1.108 120 S HN 0.146 nan 8.310 nan 0.000 0.477 121 R N 0.758 121.429 120.500 0.286 0.000 2.070 121 R HA -0.053 4.287 4.340 0.000 0.000 0.233 121 R C 2.452 178.985 176.300 0.388 0.000 1.137 121 R CA 2.078 58.425 56.100 0.412 0.000 0.945 121 R CB -0.479 30.020 30.300 0.332 0.000 0.845 121 R HN 0.839 nan 8.270 nan 0.000 0.430 122 Q N 0.175 120.129 119.800 0.256 0.000 2.083 122 Q HA -0.115 4.225 4.340 0.000 0.000 0.198 122 Q C 1.783 177.888 176.000 0.175 0.000 0.969 122 Q CA 1.312 57.226 55.803 0.184 0.000 0.838 122 Q CB 0.107 28.948 28.738 0.172 0.000 0.900 122 Q HN 0.196 nan 8.270 nan 0.000 0.436 123 I N -0.268 120.440 120.570 0.229 0.000 2.286 123 I HA -0.208 3.962 4.170 0.000 0.000 0.245 123 I C 2.353 178.678 176.117 0.347 0.000 1.104 123 I CA 1.274 62.731 61.300 0.261 0.000 1.397 123 I CB -0.480 37.598 38.000 0.129 0.000 1.072 123 I HN 0.171 nan 8.210 nan 0.000 0.417 124 T N 0.292 115.083 114.554 0.396 0.000 2.849 124 T HA -0.216 4.134 4.350 0.000 0.000 0.270 124 T C 1.540 176.563 174.700 0.540 0.000 1.066 124 T CA 1.688 64.138 62.100 0.584 0.000 1.130 124 T CB -0.105 69.248 68.868 0.807 0.000 0.864 124 T HN 0.618 nan 8.240 nan 0.000 0.481 125 Q N -0.675 119.310 119.800 0.308 0.000 2.217 125 Q HA 0.357 4.697 4.340 0.000 0.000 0.217 125 Q C 1.387 177.355 176.000 -0.053 0.000 0.844 125 Q CA 0.017 55.852 55.803 0.053 0.000 0.957 125 Q CB 0.336 28.839 28.738 -0.391 0.000 1.127 125 Q HN 0.321 nan 8.270 nan 0.000 0.503 126 V N 0.373 120.245 119.914 -0.070 0.000 3.376 126 V HA 0.283 4.403 4.120 0.000 0.000 0.313 126 V C -0.864 174.846 176.094 -0.639 0.000 1.393 126 V CA 0.125 62.233 62.300 -0.320 0.000 1.125 126 V CB -0.137 31.468 31.823 -0.364 0.000 1.037 126 V HN 0.334 nan 8.190 nan 0.000 0.440 127 Y N -1.587 118.793 120.300 0.134 0.000 3.246 127 Y HA 0.599 5.149 4.550 0.000 0.000 0.281 127 Y C 1.693 177.699 175.900 0.178 0.000 1.948 127 Y CA -0.149 58.041 58.100 0.151 0.000 1.035 127 Y CB 0.030 38.622 38.460 0.219 0.000 1.620 127 Y HN -0.118 nan 8.280 nan 0.000 0.500 128 G N 0.445 109.482 108.800 0.394 0.000 2.701 128 G HA2 -0.312 3.648 3.960 0.000 0.000 0.215 128 G HA3 -0.312 3.648 3.960 0.000 0.000 0.215 128 G C 1.488 176.597 174.900 0.348 0.000 1.297 128 G CA 1.368 46.643 45.100 0.291 0.000 0.807 128 G HN 0.499 nan 8.290 nan 0.000 0.608 129 F N 0.823 120.945 119.950 0.287 0.000 2.080 129 F HA -0.350 4.177 4.527 0.000 0.000 0.289 129 F C 2.397 178.392 175.800 0.324 0.000 1.101 129 F CA 2.379 60.572 58.000 0.322 0.000 1.267 129 F CB -1.151 38.102 39.000 0.422 0.000 0.943 129 F HN 0.276 nan 8.300 nan 0.000 0.508 130 Y N 0.970 121.363 120.300 0.155 0.000 2.114 130 Y HA -0.278 4.272 4.550 0.000 0.000 0.282 130 Y C 2.393 178.160 175.900 -0.223 0.000 1.165 130 Y CA 2.295 60.280 58.100 -0.192 0.000 1.148 130 Y CB -0.792 37.421 38.460 -0.411 0.000 0.972 130 Y HN 0.156 nan 8.280 nan 0.000 0.504 131 D N -0.014 120.356 120.400 -0.051 0.000 2.219 131 D HA -0.168 4.472 4.640 0.000 0.000 0.205 131 D C 2.028 178.233 176.300 -0.158 0.000 0.970 131 D CA 1.339 55.255 54.000 -0.140 0.000 0.851 131 D CB -0.217 40.572 40.800 -0.019 0.000 0.943 131 D HN 0.667 nan 8.370 nan 0.000 0.488 132 E N -0.084 120.055 120.200 -0.102 0.000 2.072 132 E HA -0.137 4.213 4.350 0.000 0.000 0.190 132 E C 1.891 178.436 176.600 -0.092 0.000 0.982 132 E CA 0.825 57.190 56.400 -0.058 0.000 0.803 132 E CB 0.034 29.768 29.700 0.057 0.000 0.755 132 E HN 0.162 nan 8.360 nan 0.000 0.453 133 C N 0.636 119.799 119.300 -0.228 0.000 2.411 133 C HA -0.116 4.344 4.460 0.000 0.000 0.279 133 C C 2.526 177.462 174.990 -0.090 0.000 1.288 133 C CA 0.237 59.187 59.018 -0.113 0.000 1.764 133 C CB -0.912 26.648 27.740 -0.301 0.000 1.974 133 C HN 0.476 nan 8.230 nan 0.000 0.498 134 L N 1.513 122.564 121.223 -0.286 0.000 2.109 134 L HA -0.045 4.295 4.340 0.000 0.000 0.207 134 L C 2.733 179.522 176.870 -0.136 0.000 1.086 134 L CA 1.730 56.395 54.840 -0.292 0.000 0.760 134 L CB -0.550 41.239 42.059 -0.451 0.000 0.910 134 L HN 0.401 nan 8.230 nan 0.000 0.437 135 R N -1.536 118.912 120.500 -0.086 0.000 2.276 135 R HA 0.023 4.363 4.340 0.000 0.000 0.196 135 R C 1.554 177.845 176.300 -0.015 0.000 0.961 135 R CA 0.547 56.641 56.100 -0.011 0.000 1.024 135 R CB -0.265 30.043 30.300 0.014 0.000 0.940 135 R HN 0.189 nan 8.270 nan 0.000 0.480 136 K N -0.535 119.827 120.400 -0.064 0.000 2.374 136 K HA 0.121 4.441 4.320 0.000 0.000 0.196 136 K C -0.025 176.258 176.600 -0.528 0.000 1.023 136 K CA 0.380 56.525 56.287 -0.237 0.000 1.103 136 K CB 0.506 32.858 32.500 -0.248 0.000 0.848 136 K HN 0.195 nan 8.250 nan 0.000 0.528 137 Y N -1.955 118.339 120.300 -0.011 0.000 2.450 137 Y HA 0.160 4.710 4.550 0.000 0.000 0.279 137 Y C 1.333 177.220 175.900 -0.021 0.000 1.106 137 Y CA 0.139 58.236 58.100 -0.006 0.000 1.143 137 Y CB 1.433 39.889 38.460 -0.007 0.000 1.328 137 Y HN 0.083 nan 8.280 nan 0.000 0.553 138 G N 1.233 110.073 108.800 0.066 0.000 2.195 138 G HA2 -0.261 3.699 3.960 0.000 0.000 0.246 138 G HA3 -0.261 3.699 3.960 0.000 0.000 0.246 138 G C -0.121 174.736 174.900 -0.072 0.000 0.984 138 G CA 0.205 45.285 45.100 -0.033 0.000 0.633 138 G HN 0.523 nan 8.290 nan 0.000 0.525 139 N N -0.994 117.688 118.700 -0.031 0.000 2.277 139 N HA 0.585 5.325 4.740 0.000 0.000 0.286 139 N C -0.006 175.449 175.510 -0.092 0.000 1.140 139 N CA -0.467 52.548 53.050 -0.059 0.000 0.799 139 N CB 1.776 40.251 38.487 -0.020 0.000 1.596 139 N HN 0.665 nan 8.380 nan 0.000 0.473 140 A N 1.328 124.093 122.820 -0.092 0.000 3.029 140 A HA 0.132 4.452 4.320 0.000 0.000 0.251 140 A C -0.001 177.597 177.584 0.023 0.000 1.749 140 A CA -0.267 51.749 52.037 -0.035 0.000 1.386 140 A CB -1.076 17.955 19.000 0.051 0.000 1.043 140 A HN 0.668 nan 8.150 nan 0.000 0.638 141 N N -0.766 117.857 118.700 -0.129 0.000 2.606 141 N HA -0.004 4.736 4.740 0.000 0.000 0.208 141 N C 1.566 176.632 175.510 -0.740 0.000 1.046 141 N CA 0.909 53.702 53.050 -0.428 0.000 0.891 141 N CB -0.079 38.228 38.487 -0.300 0.000 1.344 141 N HN 0.210 nan 8.380 nan 0.000 0.437 142 V N 0.488 120.176 119.914 -0.377 0.000 2.490 142 V HA -0.184 3.936 4.120 0.000 0.000 0.250 142 V C 1.934 178.055 176.094 0.046 0.000 1.061 142 V CA 1.367 63.531 62.300 -0.227 0.000 1.064 142 V CB -0.513 30.950 31.823 -0.599 0.000 0.670 142 V HN 0.428 nan 8.190 nan 0.000 0.461 143 W N 1.043 122.263 121.300 -0.134 0.000 2.381 143 W HA -0.143 4.517 4.660 0.000 0.000 0.301 143 W C 2.480 179.055 176.519 0.093 0.000 1.205 143 W CA 1.860 59.228 57.345 0.038 0.000 1.285 143 W CB -0.109 29.321 29.460 -0.051 0.000 1.133 143 W HN -0.034 nan 8.180 nan 0.000 0.521 144 K N -0.106 120.244 120.400 -0.084 0.000 2.026 144 K HA -0.219 4.101 4.320 0.000 0.000 0.208 144 K C 1.891 178.253 176.600 -0.396 0.000 1.048 144 K CA 1.843 57.912 56.287 -0.363 0.000 0.929 144 K CB -1.073 31.291 32.500 -0.226 0.000 0.713 144 K HN 0.251 nan 8.250 nan 0.000 0.439 145 Y N -0.121 120.055 120.300 -0.206 0.000 2.145 145 Y HA -0.145 4.405 4.550 0.000 0.000 0.286 145 Y C 2.351 178.016 175.900 -0.392 0.000 1.145 145 Y CA 1.087 59.007 58.100 -0.301 0.000 1.148 145 Y CB -1.129 37.102 38.460 -0.381 0.000 0.981 145 Y HN 0.005 nan 8.280 nan 0.000 0.507 146 F N 0.359 120.188 119.950 -0.202 0.000 2.216 146 F HA -0.231 4.296 4.527 0.000 0.000 0.300 146 F C 2.520 177.642 175.800 -1.130 0.000 1.085 146 F CA 1.668 59.339 58.000 -0.547 0.000 1.326 146 F CB -0.641 38.185 39.000 -0.290 0.000 1.027 146 F HN 0.137 nan 8.300 nan 0.000 0.497 147 T N -3.434 110.766 114.554 -0.590 0.000 2.995 147 T HA -0.119 4.231 4.350 0.000 0.000 0.269 147 T C 1.321 175.918 174.700 -0.172 0.000 1.091 147 T CA 1.285 63.147 62.100 -0.397 0.000 1.128 147 T CB -0.302 68.207 68.868 -0.599 0.000 0.891 147 T HN 0.107 nan 8.240 nan 0.000 0.492 148 D N 1.217 121.513 120.400 -0.173 0.000 2.120 148 D HA 0.098 4.738 4.640 0.000 0.000 0.202 148 D C 2.045 178.429 176.300 0.139 0.000 0.972 148 D CA 0.426 54.431 54.000 0.008 0.000 0.837 148 D CB -0.520 40.303 40.800 0.038 0.000 0.989 148 D HN 0.287 nan 8.370 nan 0.000 0.469 149 L N 0.081 121.322 121.223 0.029 0.000 2.187 149 L HA -0.139 4.201 4.340 0.000 0.000 0.213 149 L C 2.130 179.153 176.870 0.255 0.000 1.100 149 L CA 0.872 55.785 54.840 0.121 0.000 0.765 149 L CB -0.228 41.817 42.059 -0.024 0.000 0.904 149 L HN -0.011 nan 8.230 nan 0.000 0.437 150 F N 0.038 120.082 119.950 0.157 0.000 2.126 150 F HA -0.296 4.231 4.527 0.000 0.000 0.299 150 F C 2.214 178.057 175.800 0.072 0.000 1.096 150 F CA 0.744 58.808 58.000 0.107 0.000 1.255 150 F CB -0.307 38.726 39.000 0.056 0.000 0.997 150 F HN 0.200 nan 8.300 nan 0.000 0.479 151 D N -0.423 120.102 120.400 0.207 0.000 2.158 151 D HA -0.211 4.429 4.640 0.000 0.000 0.197 151 D C 1.742 177.987 176.300 -0.092 0.000 0.995 151 D CA 1.522 55.515 54.000 -0.011 0.000 0.846 151 D CB -0.558 40.136 40.800 -0.177 0.000 0.941 151 D HN 0.344 nan 8.370 nan 0.000 0.456 152 Y N 0.284 120.648 120.300 0.106 0.000 2.475 152 Y HA 0.138 4.688 4.550 0.000 0.000 0.289 152 Y C 0.981 176.944 175.900 0.105 0.000 1.121 152 Y CA -0.286 57.867 58.100 0.089 0.000 1.257 152 Y CB -0.145 38.356 38.460 0.070 0.000 1.026 152 Y HN -0.135 nan 8.280 nan 0.000 0.555 153 L N 4.050 125.433 121.223 0.267 0.000 2.615 153 L HA -0.061 4.279 4.340 0.000 0.000 0.284 153 L C -1.996 174.962 176.870 0.147 0.000 1.237 153 L CA -1.331 53.638 54.840 0.215 0.000 0.905 153 L CB -0.044 42.151 42.059 0.227 0.000 1.149 153 L HN -0.048 nan 8.230 nan 0.000 0.499 154 P HA 0.005 nan 4.420 nan 0.000 0.271 154 P C 0.631 177.976 177.300 0.075 0.000 1.216 154 P CA -0.158 63.003 63.100 0.101 0.000 0.776 154 P CB 0.819 32.579 31.700 0.101 0.000 0.881 155 L N 0.599 121.860 121.223 0.064 0.000 2.456 155 L HA 0.001 4.341 4.340 0.000 0.000 0.224 155 L C 1.440 178.329 176.870 0.032 0.000 1.148 155 L CA 1.327 56.198 54.840 0.053 0.000 0.825 155 L CB -0.274 41.828 42.059 0.072 0.000 0.937 155 L HN 0.574 nan 8.230 nan 0.000 0.450 156 T N -1.959 112.600 114.554 0.010 0.000 2.686 156 T HA 0.646 4.996 4.350 0.000 0.000 0.308 156 T C -2.074 172.570 174.700 -0.092 0.000 1.667 156 T CA -0.055 61.984 62.100 -0.102 0.000 0.987 156 T CB 1.379 70.137 68.868 -0.184 0.000 1.652 156 T HN 0.018 nan 8.240 nan 0.000 0.496 157 A N 1.423 124.119 122.820 -0.206 0.000 2.556 157 A HA 0.859 5.179 4.320 0.000 0.000 0.294 157 A C -1.774 175.753 177.584 -0.095 0.000 1.091 157 A CA -0.650 51.333 52.037 -0.089 0.000 0.704 157 A CB 1.735 20.716 19.000 -0.031 0.000 1.300 157 A HN 0.865 nan 8.150 nan 0.000 0.406 158 L N 2.432 123.673 121.223 0.029 0.000 2.454 158 L HA 0.385 4.725 4.340 0.000 0.000 0.258 158 L C -1.254 175.665 176.870 0.082 0.000 1.025 158 L CA -0.595 54.307 54.840 0.104 0.000 0.901 158 L CB 1.267 43.422 42.059 0.160 0.000 1.210 158 L HN 0.547 nan 8.230 nan 0.000 0.457 159 V N 3.483 123.441 119.914 0.074 0.000 2.470 159 V HA 0.075 4.195 4.120 0.000 0.000 0.276 159 V C 0.781 176.915 176.094 0.066 0.000 1.040 159 V CA 0.148 62.483 62.300 0.059 0.000 1.008 159 V CB 1.070 32.920 31.823 0.046 0.000 0.990 159 V HN 0.856 nan 8.190 nan 0.000 0.477 160 D N 4.004 124.434 120.400 0.051 0.000 2.882 160 D HA -0.205 4.435 4.640 0.000 0.000 0.229 160 D C 1.273 177.605 176.300 0.053 0.000 1.167 160 D CA 1.801 55.828 54.000 0.046 0.000 0.759 160 D CB -1.048 39.776 40.800 0.041 0.000 1.088 160 D HN 1.426 nan 8.370 nan 0.000 0.425 161 G N -1.044 107.794 108.800 0.064 0.000 2.179 161 G HA2 -0.399 3.561 3.960 0.000 0.000 0.257 161 G HA3 -0.399 3.561 3.960 0.000 0.000 0.257 161 G C 0.606 175.547 174.900 0.067 0.000 1.010 161 G CA 0.979 46.117 45.100 0.064 0.000 0.736 161 G HN 0.581 nan 8.290 nan 0.000 0.513 162 Q N -1.715 118.139 119.800 0.091 0.000 2.485 162 Q HA 0.345 4.685 4.340 0.000 0.000 0.228 162 Q C 0.634 176.713 176.000 0.132 0.000 0.763 162 Q CA -0.209 55.647 55.803 0.088 0.000 0.959 162 Q CB 0.794 29.578 28.738 0.077 0.000 1.314 162 Q HN 0.500 nan 8.270 nan 0.000 0.508 163 I N 2.089 122.749 120.570 0.149 0.000 2.330 163 I HA 0.224 4.394 4.170 0.000 0.000 0.289 163 I C -0.951 175.306 176.117 0.232 0.000 1.001 163 I CA -0.662 60.749 61.300 0.184 0.000 1.193 163 I CB 1.028 39.117 38.000 0.149 0.000 1.345 163 I HN 0.089 nan 8.210 nan 0.000 0.461 164 F N 7.328 127.349 119.950 0.118 0.000 2.413 164 F HA 0.301 4.828 4.527 0.000 0.000 0.359 164 F C -0.040 175.839 175.800 0.132 0.000 1.122 164 F CA -0.595 57.489 58.000 0.139 0.000 1.160 164 F CB 0.359 39.483 39.000 0.205 0.000 1.146 164 F HN 0.363 nan 8.300 nan 0.000 0.514 165 C N 8.507 127.626 119.300 -0.301 0.000 2.264 165 C HA 0.723 5.183 4.460 0.000 0.000 0.324 165 C C -0.057 174.691 174.990 -0.403 0.000 1.267 165 C CA -1.013 57.871 59.018 -0.223 0.000 1.618 165 C CB -0.827 26.862 27.740 -0.086 0.000 2.278 165 C HN 0.856 nan 8.230 nan 0.000 0.499 166 L N 0.915 121.980 121.223 -0.263 0.000 2.403 166 L HA 0.626 4.966 4.340 0.000 0.000 0.253 166 L C 0.763 177.632 176.870 -0.002 0.000 1.045 166 L CA -0.677 54.067 54.840 -0.160 0.000 0.845 166 L CB 1.124 43.081 42.059 -0.171 0.000 1.447 166 L HN 0.579 nan 8.230 nan 0.000 0.411 167 H N 0.658 119.692 119.070 -0.059 0.000 2.268 167 H HA 0.204 4.760 4.556 0.000 0.000 0.304 167 H C 1.372 176.677 175.328 -0.039 0.000 1.064 167 H CA 2.318 58.326 56.048 -0.067 0.000 1.316 167 H CB 0.058 29.734 29.762 -0.143 0.000 1.386 167 H HN 0.840 nan 8.280 nan 0.000 0.496 168 G N -1.448 107.318 108.800 -0.058 0.000 2.558 168 G HA2 0.425 4.385 3.960 0.000 0.000 0.218 168 G HA3 0.425 4.385 3.960 0.000 0.000 0.218 168 G C 0.479 175.459 174.900 0.133 0.000 1.567 168 G CA 0.400 45.439 45.100 -0.101 0.000 0.950 168 G HN 0.787 nan 8.290 nan 0.000 0.517 169 G N -1.528 107.409 108.800 0.228 0.000 2.510 169 G HA2 0.436 4.396 3.960 0.000 0.000 0.277 169 G HA3 0.436 4.396 3.960 0.000 0.000 0.277 169 G C -1.319 173.696 174.900 0.193 0.000 1.223 169 G CA -0.791 44.523 45.100 0.356 0.000 0.887 169 G HN 0.409 nan 8.290 nan 0.000 0.485 170 L N 0.637 121.831 121.223 -0.049 0.000 2.439 170 L HA 0.694 5.034 4.340 0.000 0.000 0.259 170 L C 0.516 177.486 176.870 0.167 0.000 1.129 170 L CA -0.556 54.077 54.840 -0.346 0.000 0.803 170 L CB 1.639 42.977 42.059 -1.202 0.000 1.161 170 L HN 0.553 nan 8.230 nan 0.000 0.462 171 S N 0.135 115.890 115.700 0.092 0.000 2.541 171 S HA 0.537 5.007 4.470 0.000 0.000 0.280 171 S C -2.400 171.810 174.600 -0.649 0.000 1.112 171 S CA -1.251 56.818 58.200 -0.218 0.000 0.925 171 S CB 2.015 65.162 63.200 -0.089 0.000 1.067 171 S HN 0.316 nan 8.310 nan 0.000 0.479 172 P HA 0.239 nan 4.420 nan 0.000 0.245 172 P C 0.398 177.349 177.300 -0.582 0.000 1.212 172 P CA 0.238 62.591 63.100 -1.244 0.000 0.774 172 P CB 0.190 30.805 31.700 -1.807 0.000 0.999 173 S N -0.557 114.884 115.700 -0.431 0.000 2.554 173 S HA 0.212 4.682 4.470 0.000 0.000 0.226 173 S C 0.718 175.175 174.600 -0.238 0.000 0.980 173 S CA -0.313 57.721 58.200 -0.277 0.000 0.939 173 S CB -0.445 62.640 63.200 -0.192 0.000 0.832 173 S HN 0.120 nan 8.310 nan 0.000 0.486 174 I N -2.478 117.984 120.570 -0.179 0.000 2.797 174 I HA 0.776 4.946 4.170 0.000 0.000 0.307 174 I C 0.087 176.214 176.117 0.016 0.000 1.033 174 I CA -0.467 60.786 61.300 -0.078 0.000 1.071 174 I CB 1.446 39.488 38.000 0.070 0.000 1.255 174 I HN -0.271 nan 8.210 nan 0.000 0.445 175 D N 0.109 120.614 120.400 0.174 0.000 2.617 175 D HA 0.065 4.705 4.640 0.000 0.000 0.124 175 D C 0.020 176.472 176.300 0.254 0.000 1.490 175 D CA 1.441 55.589 54.000 0.246 0.000 1.487 175 D CB 0.299 41.218 40.800 0.197 0.000 1.992 175 D HN 0.840 nan 8.370 nan 0.000 0.237 176 T N 0.156 114.916 114.554 0.344 0.000 2.913 176 T HA 0.283 4.633 4.350 0.000 0.000 0.297 176 T C 1.665 176.422 174.700 0.094 0.000 1.029 176 T CA -0.379 61.767 62.100 0.077 0.000 1.104 176 T CB 1.232 70.037 68.868 -0.103 0.000 0.964 176 T HN 0.089 nan 8.240 nan 0.000 0.532 177 L N 0.914 122.127 121.223 -0.017 0.000 2.079 177 L HA -0.090 4.250 4.340 0.000 0.000 0.210 177 L C 2.682 179.607 176.870 0.093 0.000 1.081 177 L CA 1.664 56.529 54.840 0.041 0.000 0.752 177 L CB -0.399 41.653 42.059 -0.012 0.000 0.896 177 L HN 0.855 nan 8.230 nan 0.000 0.433 178 D N -1.184 119.221 120.400 0.009 0.000 2.221 178 D HA -0.243 4.397 4.640 0.000 0.000 0.204 178 D C 1.894 178.187 176.300 -0.012 0.000 0.982 178 D CA 0.988 54.975 54.000 -0.022 0.000 0.857 178 D CB 0.063 40.803 40.800 -0.100 0.000 0.934 178 D HN 0.463 nan 8.370 nan 0.000 0.475 179 H N 0.123 119.225 119.070 0.054 0.000 2.387 179 H HA -0.072 4.484 4.556 0.000 0.000 0.299 179 H C 2.376 177.746 175.328 0.070 0.000 1.090 179 H CA 0.795 56.876 56.048 0.054 0.000 1.332 179 H CB -0.002 29.791 29.762 0.052 0.000 1.386 179 H HN 0.326 nan 8.280 nan 0.000 0.516 180 I N 0.230 120.935 120.570 0.226 0.000 2.252 180 I HA -0.207 3.963 4.170 0.000 0.000 0.245 180 I C 2.612 178.815 176.117 0.143 0.000 1.102 180 I CA 0.835 62.248 61.300 0.189 0.000 1.385 180 I CB -0.230 37.915 38.000 0.242 0.000 1.064 180 I HN 0.047 nan 8.210 nan 0.000 0.414 181 R N 0.937 121.513 120.500 0.126 0.000 2.159 181 R HA -0.124 4.216 4.340 0.000 0.000 0.237 181 R C 2.152 178.497 176.300 0.075 0.000 1.131 181 R CA 1.419 57.575 56.100 0.092 0.000 0.982 181 R CB -0.353 29.990 30.300 0.072 0.000 0.868 181 R HN 0.385 nan 8.270 nan 0.000 0.453 182 A N 0.646 123.514 122.820 0.079 0.000 2.238 182 A HA 0.131 4.451 4.320 0.000 0.000 0.208 182 A C 0.834 178.459 177.584 0.069 0.000 1.177 182 A CA 0.039 52.117 52.037 0.068 0.000 0.804 182 A CB 0.001 19.045 19.000 0.073 0.000 0.823 182 A HN 0.069 nan 8.150 nan 0.000 0.482 183 L N -0.024 121.244 121.223 0.076 0.000 2.453 183 L HA 0.242 4.582 4.340 0.000 0.000 0.261 183 L C -0.082 176.815 176.870 0.044 0.000 1.179 183 L CA -0.558 54.318 54.840 0.061 0.000 0.813 183 L CB 0.533 42.633 42.059 0.068 0.000 1.110 183 L HN 0.156 nan 8.230 nan 0.000 0.466 184 D N 1.211 121.628 120.400 0.029 0.000 2.443 184 D HA 0.116 4.756 4.640 0.000 0.000 0.221 184 D C 0.758 177.057 176.300 -0.001 0.000 1.097 184 D CA -0.553 53.454 54.000 0.012 0.000 0.865 184 D CB 0.764 41.568 40.800 0.006 0.000 1.034 184 D HN 0.405 nan 8.370 nan 0.000 0.511 185 R N 3.331 123.827 120.500 -0.006 0.000 2.317 185 R HA 0.067 4.407 4.340 0.000 0.000 0.208 185 R C -0.057 176.195 176.300 -0.079 0.000 0.914 185 R CA -0.358 55.731 56.100 -0.019 0.000 1.060 185 R CB -0.189 30.116 30.300 0.009 0.000 1.015 185 R HN 0.268 nan 8.270 nan 0.000 0.498 186 L N 3.897 125.045 121.223 -0.124 0.000 2.416 186 L HA 0.135 4.475 4.340 0.000 0.000 0.243 186 L C -0.094 176.675 176.870 -0.167 0.000 1.373 186 L CA 0.686 55.374 54.840 -0.252 0.000 1.227 186 L CB -1.199 40.698 42.059 -0.271 0.000 1.428 186 L HN 0.369 nan 8.230 nan 0.000 0.425 187 Q N -0.858 118.869 119.800 -0.122 0.000 2.776 187 Q HA 0.378 4.718 4.340 0.000 0.000 0.289 187 Q C -0.875 175.105 176.000 -0.033 0.000 0.912 187 Q CA -1.063 54.701 55.803 -0.065 0.000 0.789 187 Q CB 1.105 29.816 28.738 -0.044 0.000 1.498 187 Q HN 0.064 nan 8.270 nan 0.000 0.408 188 E N 0.578 120.772 120.200 -0.010 0.000 2.413 188 E HA 0.226 4.576 4.350 0.000 0.000 0.263 188 E C -0.752 175.847 176.600 -0.002 0.000 1.015 188 E CA -0.244 56.165 56.400 0.016 0.000 0.916 188 E CB 1.010 30.728 29.700 0.030 0.000 0.947 188 E HN 0.429 nan 8.360 nan 0.000 0.440 189 V N 6.964 126.894 119.914 0.027 0.000 2.557 189 V HA 0.123 4.243 4.120 0.000 0.000 0.301 189 V C -1.766 174.297 176.094 -0.052 0.000 1.026 189 V CA -0.866 61.453 62.300 0.032 0.000 1.137 189 V CB 0.005 31.901 31.823 0.122 0.000 0.917 189 V HN 0.794 nan 8.190 nan 0.000 0.484 190 P HA 0.329 nan 4.420 nan 0.000 0.276 190 P C 0.262 177.406 177.300 -0.259 0.000 1.261 190 P CA -0.415 62.528 63.100 -0.261 0.000 0.800 190 P CB 0.616 32.229 31.700 -0.144 0.000 1.066 191 H N -2.110 116.915 119.070 -0.074 0.000 2.436 191 H HA 0.113 4.669 4.556 0.000 0.000 0.294 191 H C 0.475 175.716 175.328 -0.145 0.000 1.048 191 H CA 0.781 56.736 56.048 -0.156 0.000 1.353 191 H CB 0.261 29.937 29.762 -0.144 0.000 1.414 191 H HN 0.399 nan 8.280 nan 0.000 0.536 192 E N 0.229 120.430 120.200 0.003 0.000 2.235 192 E HA 0.477 4.827 4.350 0.000 0.000 0.265 192 E C -0.083 176.521 176.600 0.008 0.000 0.940 192 E CA -0.309 56.090 56.400 -0.001 0.000 0.819 192 E CB 2.380 32.085 29.700 0.008 0.000 1.206 192 E HN 0.429 nan 8.360 nan 0.000 0.409 193 G N 1.688 110.510 108.800 0.037 0.000 2.587 193 G HA2 -0.144 3.816 3.960 0.000 0.000 0.686 193 G HA3 -0.144 3.816 3.960 0.000 0.000 0.686 193 G C -2.305 172.625 174.900 0.049 0.000 1.236 193 G CA -0.762 44.356 45.100 0.030 0.000 0.820 193 G HN 0.329 nan 8.290 nan 0.000 0.645 194 P HA -0.316 nan 4.420 nan 0.000 0.217 194 P C 2.129 179.475 177.300 0.077 0.000 1.162 194 P CA 2.386 65.505 63.100 0.033 0.000 0.901 194 P CB -0.041 31.670 31.700 0.017 0.000 0.793 195 M N -0.728 118.915 119.600 0.072 0.000 2.110 195 M HA -0.258 4.222 4.480 0.000 0.000 0.257 195 M C 2.503 178.876 176.300 0.123 0.000 1.071 195 M CA 2.399 57.750 55.300 0.085 0.000 1.096 195 M CB -1.105 31.530 32.600 0.059 0.000 1.300 195 M HN 0.022 nan 8.290 nan 0.000 0.411 196 C N 1.396 120.771 119.300 0.125 0.000 2.359 196 C HA -0.259 4.201 4.460 0.000 0.000 0.277 196 C C 2.297 177.449 174.990 0.269 0.000 1.192 196 C CA 2.134 61.267 59.018 0.192 0.000 1.759 196 C CB -1.405 26.384 27.740 0.083 0.000 2.038 196 C HN 0.703 nan 8.230 nan 0.000 0.448 197 D N 0.389 120.923 120.400 0.223 0.000 2.116 197 D HA -0.164 4.476 4.640 0.000 0.000 0.193 197 D C 2.122 178.575 176.300 0.255 0.000 0.998 197 D CA 1.478 55.647 54.000 0.282 0.000 0.836 197 D CB -0.765 40.199 40.800 0.274 0.000 0.951 197 D HN 0.555 nan 8.370 nan 0.000 0.449 198 L N 0.452 121.788 121.223 0.189 0.000 2.064 198 L HA -0.181 4.159 4.340 0.000 0.000 0.216 198 L C 2.137 179.098 176.870 0.152 0.000 1.077 198 L CA 1.236 56.177 54.840 0.168 0.000 0.766 198 L CB -0.276 41.871 42.059 0.146 0.000 0.890 198 L HN 0.198 nan 8.230 nan 0.000 0.435 199 L N -6.297 115.012 121.223 0.143 0.000 3.168 199 L HA 0.194 4.534 4.340 0.000 0.000 0.277 199 L C 0.788 177.597 176.870 -0.101 0.000 1.245 199 L CA -0.267 54.606 54.840 0.054 0.000 1.035 199 L CB -0.137 41.925 42.059 0.004 0.000 1.399 199 L HN 0.140 nan 8.230 nan 0.000 0.580 200 W N 0.784 122.048 121.300 -0.061 0.000 2.355 200 W HA 0.252 4.912 4.660 0.000 0.000 0.303 200 W C 1.027 177.616 176.519 0.117 0.000 0.939 200 W CA 0.148 57.457 57.345 -0.060 0.000 1.377 200 W CB 0.973 30.466 29.460 0.056 0.000 1.048 200 W HN 0.293 nan 8.180 nan 0.000 0.542 201 S N 0.079 115.999 115.700 0.366 0.000 2.718 201 S HA 0.637 5.107 4.470 0.000 0.000 0.300 201 S C -0.631 174.194 174.600 0.375 0.000 1.117 201 S CA -0.699 57.759 58.200 0.430 0.000 1.002 201 S CB 2.270 65.784 63.200 0.522 0.000 1.092 201 S HN -0.054 nan 8.310 nan 0.000 0.542 202 D N 0.931 121.472 120.400 0.235 0.000 2.601 202 D HA 0.524 5.164 4.640 0.000 0.000 0.230 202 D C -2.874 173.103 176.300 -0.539 0.000 1.106 202 D CA -1.342 52.640 54.000 -0.031 0.000 0.873 202 D CB 1.977 42.765 40.800 -0.020 0.000 1.515 202 D HN 0.332 nan 8.370 nan 0.000 0.468 203 P HA 0.226 nan 4.420 nan 0.000 0.276 203 P C -0.908 176.123 177.300 -0.448 0.000 1.252 203 P CA -0.132 62.282 63.100 -1.143 0.000 0.802 203 P CB 1.156 32.227 31.700 -1.049 0.000 1.035 204 D N -1.590 118.688 120.400 -0.203 0.000 2.768 204 D HA 0.065 4.705 4.640 0.000 0.000 0.327 204 D C -0.475 175.840 176.300 0.025 0.000 1.302 204 D CA -0.481 53.477 54.000 -0.069 0.000 0.897 204 D CB -0.284 40.475 40.800 -0.069 0.000 1.420 204 D HN 0.342 nan 8.370 nan 0.000 0.494 205 D N -0.823 119.573 120.400 -0.008 0.000 2.413 205 D HA 0.079 4.719 4.640 0.000 0.000 0.237 205 D C 0.650 176.933 176.300 -0.029 0.000 1.171 205 D CA -0.263 53.728 54.000 -0.014 0.000 0.839 205 D CB 0.406 41.194 40.800 -0.019 0.000 0.950 205 D HN 0.231 nan 8.370 nan 0.000 0.499 206 R N 0.138 120.621 120.500 -0.029 0.000 2.195 206 R HA 0.215 4.555 4.340 0.000 0.000 0.197 206 R C 0.629 176.911 176.300 -0.030 0.000 0.990 206 R CA 0.732 56.820 56.100 -0.020 0.000 1.048 206 R CB 0.537 30.839 30.300 0.004 0.000 0.997 206 R HN 0.300 nan 8.270 nan 0.000 0.502 207 G N 0.555 109.320 108.800 -0.059 0.000 3.153 207 G HA2 0.108 4.068 3.960 0.000 0.000 0.686 207 G HA3 0.108 4.068 3.960 0.000 0.000 0.686 207 G C 0.120 174.988 174.900 -0.053 0.000 0.995 207 G CA -0.240 44.813 45.100 -0.078 0.000 0.783 207 G HN 0.630 nan 8.290 nan 0.000 0.551 208 G N 0.862 109.599 108.800 -0.106 0.000 2.782 208 G HA2 0.092 4.052 3.960 0.000 0.000 0.228 208 G HA3 0.092 4.052 3.960 0.000 0.000 0.228 208 G C 0.247 175.077 174.900 -0.117 0.000 1.372 208 G CA 0.287 45.323 45.100 -0.107 0.000 0.862 208 G HN 1.813 nan 8.290 nan 0.000 0.547 209 W N 0.055 121.404 121.300 0.083 0.000 2.170 209 W HA 0.538 5.198 4.660 0.000 0.000 0.336 209 W C 0.939 177.545 176.519 0.146 0.000 1.283 209 W CA 0.811 58.233 57.345 0.127 0.000 1.224 209 W CB 1.153 30.634 29.460 0.035 0.000 1.132 209 W HN 0.986 nan 8.180 nan 0.000 0.571 210 G N 0.901 109.970 108.800 0.448 0.000 2.798 210 G HA2 0.669 4.629 3.960 0.000 0.000 0.286 210 G HA3 0.669 4.629 3.960 0.000 0.000 0.286 210 G C -1.819 173.262 174.900 0.302 0.000 1.389 210 G CA -1.188 44.086 45.100 0.291 0.000 0.894 210 G HN 0.310 nan 8.290 nan 0.000 0.488 211 I N 0.967 121.639 120.570 0.169 0.000 2.441 211 I HA 0.297 4.467 4.170 0.000 0.000 0.287 211 I C 1.001 177.156 176.117 0.062 0.000 1.049 211 I CA 0.019 61.369 61.300 0.084 0.000 1.381 211 I CB 1.801 39.822 38.000 0.036 0.000 1.409 211 I HN 0.307 nan 8.210 nan 0.000 0.523 212 S N 7.180 122.893 115.700 0.020 0.000 2.528 212 S HA 0.296 4.766 4.470 0.000 0.000 0.277 212 S C -1.489 173.127 174.600 0.027 0.000 1.297 212 S CA -1.153 57.076 58.200 0.049 0.000 1.052 212 S CB 0.776 64.016 63.200 0.067 0.000 0.917 212 S HN 0.392 nan 8.310 nan 0.000 0.492 213 P HA 0.042 nan 4.420 nan 0.000 0.219 213 P C 0.124 177.454 177.300 0.050 0.000 1.150 213 P CA 0.459 63.578 63.100 0.031 0.000 0.814 213 P CB 0.117 31.832 31.700 0.025 0.000 0.787 214 R N -0.215 120.348 120.500 0.104 0.000 2.802 214 R HA 0.156 4.496 4.340 0.000 0.000 0.264 214 R C 2.074 178.401 176.300 0.044 0.000 0.996 214 R CA 1.007 57.212 56.100 0.175 0.000 1.123 214 R CB -0.993 29.535 30.300 0.381 0.000 0.996 214 R HN 0.069 nan 8.270 nan 0.000 0.444 215 G N 0.742 109.524 108.800 -0.030 0.000 2.599 215 G HA2 -0.189 3.771 3.960 0.000 0.000 0.219 215 G HA3 -0.189 3.771 3.960 0.000 0.000 0.219 215 G C 0.312 175.065 174.900 -0.244 0.000 1.193 215 G CA 1.420 46.410 45.100 -0.184 0.000 0.778 215 G HN 0.734 nan 8.290 nan 0.000 0.589 216 A N -2.902 119.703 122.820 -0.360 0.000 2.539 216 A HA 0.862 5.182 4.320 0.000 0.000 0.272 216 A C 0.642 178.146 177.584 -0.133 0.000 1.286 216 A CA 0.367 52.213 52.037 -0.319 0.000 0.792 216 A CB 0.523 19.270 19.000 -0.423 0.000 1.355 216 A HN 2.183 nan 8.150 nan 0.000 0.472 217 G N -2.342 106.387 108.800 -0.118 0.000 2.627 217 G HA2 0.186 4.146 3.960 0.000 0.000 0.214 217 G HA3 0.186 4.146 3.960 0.000 0.000 0.214 217 G C -0.959 173.853 174.900 -0.147 0.000 1.331 217 G CA -0.004 45.149 45.100 0.089 0.000 0.891 217 G HN 1.525 nan 8.290 nan 0.000 0.539 218 Y N -0.459 120.003 120.300 0.269 0.000 2.534 218 Y HA 0.623 5.173 4.550 0.000 0.000 0.345 218 Y C 0.939 177.063 175.900 0.373 0.000 1.031 218 Y CA -0.095 58.194 58.100 0.316 0.000 1.022 218 Y CB 2.297 40.996 38.460 0.399 0.000 1.292 218 Y HN 1.010 nan 8.280 nan 0.000 0.459 219 T N 0.024 114.837 114.554 0.431 0.000 2.904 219 T HA 0.659 5.009 4.350 0.000 0.000 0.290 219 T C -0.829 174.092 174.700 0.369 0.000 1.018 219 T CA -0.394 61.854 62.100 0.247 0.000 1.075 219 T CB 0.315 69.251 68.868 0.113 0.000 0.986 219 T HN 0.496 nan 8.240 nan 0.000 0.523 220 F N -0.840 119.182 119.950 0.120 0.000 2.574 220 F HA 0.756 5.283 4.527 0.000 0.000 0.313 220 F C 0.174 175.950 175.800 -0.041 0.000 1.130 220 F CA -1.361 56.580 58.000 -0.099 0.000 0.936 220 F CB 0.774 39.542 39.000 -0.387 0.000 1.219 220 F HN 0.906 nan 8.300 nan 0.000 0.445 221 G N 1.573 110.365 108.800 -0.013 0.000 2.611 221 G HA2 0.264 4.224 3.960 0.000 0.000 0.273 221 G HA3 0.264 4.224 3.960 0.000 0.000 0.273 221 G C 0.392 175.014 174.900 -0.463 0.000 1.305 221 G CA -0.124 44.881 45.100 -0.158 0.000 1.010 221 G HN 1.040 nan 8.290 nan 0.000 0.509 222 Q N -1.072 118.227 119.800 -0.836 0.000 2.369 222 Q HA -0.069 4.271 4.340 0.000 0.000 0.206 222 Q C 1.468 177.241 176.000 -0.378 0.000 0.963 222 Q CA 1.900 57.095 55.803 -1.014 0.000 0.894 222 Q CB -0.076 28.253 28.738 -0.681 0.000 0.965 222 Q HN 0.585 nan 8.270 nan 0.000 0.475 223 D N 0.985 121.223 120.400 -0.271 0.000 2.144 223 D HA -0.177 4.463 4.640 0.000 0.000 0.200 223 D C 1.733 177.936 176.300 -0.162 0.000 0.978 223 D CA 0.760 54.657 54.000 -0.173 0.000 0.833 223 D CB -0.218 40.494 40.800 -0.145 0.000 0.961 223 D HN 0.294 nan 8.370 nan 0.000 0.470 224 I N 1.357 121.790 120.570 -0.227 0.000 2.202 224 I HA -0.172 3.998 4.170 0.000 0.000 0.242 224 I C 2.341 178.346 176.117 -0.186 0.000 1.091 224 I CA 1.273 62.370 61.300 -0.338 0.000 1.368 224 I CB -1.104 36.438 38.000 -0.764 0.000 1.058 224 I HN 0.136 nan 8.210 nan 0.000 0.410 225 S N -0.129 115.542 115.700 -0.048 0.000 2.395 225 S HA -0.130 4.340 4.470 0.000 0.000 0.225 225 S C 1.846 176.536 174.600 0.149 0.000 1.027 225 S CA 0.641 58.888 58.200 0.079 0.000 0.965 225 S CB -0.437 62.939 63.200 0.294 0.000 0.812 225 S HN 0.386 nan 8.310 nan 0.000 0.482 226 E N 1.513 121.755 120.200 0.070 0.000 2.048 226 E HA -0.240 4.110 4.350 0.000 0.000 0.202 226 E C 2.270 178.908 176.600 0.064 0.000 1.021 226 E CA 2.356 58.782 56.400 0.043 0.000 0.825 226 E CB -0.414 29.271 29.700 -0.025 0.000 0.756 226 E HN 0.809 nan 8.360 nan 0.000 0.454 227 T N -1.535 113.046 114.554 0.044 0.000 2.904 227 T HA -0.161 4.190 4.350 0.000 0.000 0.267 227 T C 1.774 176.520 174.700 0.076 0.000 1.059 227 T CA 1.040 63.176 62.100 0.061 0.000 1.137 227 T CB -0.544 68.344 68.868 0.033 0.000 0.879 227 T HN 0.303 nan 8.240 nan 0.000 0.467 228 F N 2.865 122.778 119.950 -0.062 0.000 2.171 228 F HA 0.000 4.527 4.527 0.000 0.000 0.300 228 F C 1.841 177.587 175.800 -0.090 0.000 1.090 228 F CA 1.057 59.003 58.000 -0.089 0.000 1.293 228 F CB -0.458 38.450 39.000 -0.153 0.000 1.013 228 F HN 0.060 nan 8.300 nan 0.000 0.486 229 N N 0.055 118.747 118.700 -0.014 0.000 2.048 229 N HA -0.231 4.509 4.740 0.000 0.000 0.193 229 N C 2.061 177.495 175.510 -0.128 0.000 1.061 229 N CA 1.740 54.731 53.050 -0.099 0.000 0.849 229 N CB -1.468 37.056 38.487 0.061 0.000 1.044 229 N HN 0.390 nan 8.380 nan 0.000 0.429 230 H N 0.495 119.511 119.070 -0.089 0.000 2.538 230 H HA -0.064 4.492 4.556 0.000 0.000 0.295 230 H C -0.594 174.675 175.328 -0.098 0.000 1.095 230 H CA 1.240 57.242 56.048 -0.075 0.000 1.216 230 H CB 0.033 29.767 29.762 -0.046 0.000 1.355 230 H HN 0.168 nan 8.280 nan 0.000 0.567 231 A N 0.504 123.178 122.820 -0.242 0.000 3.030 231 A HA 0.337 4.657 4.320 0.000 0.000 0.335 231 A C 0.128 177.524 177.584 -0.314 0.000 1.089 231 A CA -0.526 51.346 52.037 -0.276 0.000 0.807 231 A CB 0.367 19.282 19.000 -0.142 0.000 1.099 231 A HN 0.432 nan 8.150 nan 0.000 0.474 232 N N -0.318 118.181 118.700 -0.335 0.000 2.351 232 N HA 0.033 4.773 4.740 0.000 0.000 0.327 232 N C 0.857 176.205 175.510 -0.270 0.000 0.832 232 N CA 1.515 54.339 53.050 -0.377 0.000 0.596 232 N CB 0.336 38.388 38.487 -0.724 0.000 2.321 232 N HN 0.932 nan 8.380 nan 0.000 1.009 233 G N 1.088 109.756 108.800 -0.220 0.000 4.142 233 G HA2 0.107 4.067 3.960 0.000 0.000 0.131 233 G HA3 0.107 4.067 3.960 0.000 0.000 0.131 233 G C -0.235 174.621 174.900 -0.074 0.000 2.153 233 G CA 0.523 45.553 45.100 -0.117 0.000 0.993 233 G HN 0.950 nan 8.290 nan 0.000 0.294 234 L N -1.387 119.797 121.223 -0.066 0.000 4.447 234 L HA -0.139 4.201 4.340 0.000 0.000 0.400 234 L C 0.795 177.688 176.870 0.039 0.000 1.110 234 L CA 1.960 56.780 54.840 -0.034 0.000 1.010 234 L CB -2.794 39.218 42.059 -0.077 0.000 2.154 234 L HN 0.411 nan 8.230 nan 0.000 0.685 235 T N -0.333 114.266 114.554 0.075 0.000 2.770 235 T HA 0.434 4.784 4.350 0.000 0.000 0.258 235 T C 0.492 175.261 174.700 0.114 0.000 1.039 235 T CA 1.710 63.872 62.100 0.102 0.000 1.143 235 T CB 0.006 68.949 68.868 0.125 0.000 0.866 235 T HN 0.413 nan 8.240 nan 0.000 0.428 236 L N 0.532 121.839 121.223 0.141 0.000 2.591 236 L HA 0.527 4.867 4.340 0.000 0.000 0.257 236 L C -1.807 175.195 176.870 0.220 0.000 0.935 236 L CA -0.795 54.134 54.840 0.149 0.000 0.873 236 L CB 1.776 43.918 42.059 0.138 0.000 1.397 236 L HN -0.136 nan 8.230 nan 0.000 0.414 237 V N 2.389 122.441 119.914 0.229 0.000 2.427 237 V HA 0.805 4.925 4.120 0.000 0.000 0.286 237 V C -0.096 176.131 176.094 0.223 0.000 1.034 237 V CA -0.251 62.233 62.300 0.307 0.000 0.893 237 V CB 1.393 33.409 31.823 0.322 0.000 0.982 237 V HN 0.842 nan 8.190 nan 0.000 0.452 238 S N 5.253 121.076 115.700 0.206 0.000 2.532 238 S HA 0.922 5.392 4.470 0.000 0.000 0.299 238 S C -0.594 174.071 174.600 0.109 0.000 1.105 238 S CA -1.084 57.208 58.200 0.152 0.000 1.018 238 S CB 2.169 65.450 63.200 0.135 0.000 1.021 238 S HN 0.953 nan 8.310 nan 0.000 0.483 239 R N 0.464 121.023 120.500 0.098 0.000 2.795 239 R HA 0.933 5.273 4.340 0.000 0.000 0.268 239 R C -0.381 175.938 176.300 0.031 0.000 1.041 239 R CA -1.226 54.904 56.100 0.050 0.000 0.927 239 R CB 0.857 31.200 30.300 0.072 0.000 1.235 239 R HN 0.696 nan 8.270 nan 0.000 0.463 240 A N -0.307 122.480 122.820 -0.055 0.000 3.141 240 A HA 0.391 4.711 4.320 0.000 0.000 0.187 240 A C 0.315 177.921 177.584 0.036 0.000 1.089 240 A CA 0.648 52.685 52.037 -0.000 0.000 1.284 240 A CB -0.612 18.342 19.000 -0.076 0.000 1.762 240 A HN 1.173 nan 8.150 nan 0.000 0.626 241 H N -1.018 117.975 119.070 -0.128 0.000 4.492 241 H HA -0.199 4.357 4.556 0.000 0.000 0.142 241 H C 0.255 175.578 175.328 -0.007 0.000 0.772 241 H CA 2.304 58.261 56.048 -0.152 0.000 1.239 241 H CB -0.821 28.629 29.762 -0.518 0.000 0.868 241 H HN 0.619 nan 8.280 nan 0.000 0.450 242 Q N 0.729 120.424 119.800 -0.175 0.000 2.337 242 Q HA 0.387 4.727 4.340 0.000 0.000 0.260 242 Q C -0.811 174.878 176.000 -0.519 0.000 0.982 242 Q CA -0.796 54.797 55.803 -0.351 0.000 0.734 242 Q CB 0.916 29.513 28.738 -0.235 0.000 1.272 242 Q HN 0.357 nan 8.270 nan 0.000 0.461 243 L N 3.384 124.064 121.223 -0.905 0.000 2.456 243 L HA 0.533 4.873 4.340 0.000 0.000 0.272 243 L C -1.040 175.493 176.870 -0.561 0.000 1.189 243 L CA 0.124 54.198 54.840 -1.278 0.000 0.846 243 L CB 0.980 42.195 42.059 -1.406 0.000 1.111 243 L HN 0.240 nan 8.230 nan 0.000 0.475 244 V N 2.378 122.048 119.914 -0.407 0.000 2.760 244 V HA 0.404 4.524 4.120 0.000 0.000 0.309 244 V C 0.893 176.894 176.094 -0.155 0.000 1.077 244 V CA -0.670 61.493 62.300 -0.228 0.000 0.910 244 V CB 1.482 33.192 31.823 -0.189 0.000 1.008 244 V HN 1.024 nan 8.190 nan 0.000 0.424 245 M N 0.720 120.247 119.600 -0.123 0.000 2.460 245 M HA -0.004 4.476 4.480 0.000 0.000 0.263 245 M C 1.454 177.720 176.300 -0.057 0.000 1.071 245 M CA 1.101 56.355 55.300 -0.076 0.000 1.096 245 M CB 0.023 32.587 32.600 -0.061 0.000 1.408 245 M HN 0.801 nan 8.290 nan 0.000 0.463 246 E N -0.438 119.712 120.200 -0.083 0.000 2.427 246 E HA 0.045 4.395 4.350 0.000 0.000 0.196 246 E C 1.721 178.348 176.600 0.046 0.000 1.028 246 E CA 0.944 57.310 56.400 -0.055 0.000 0.864 246 E CB 0.019 29.604 29.700 -0.193 0.000 0.813 246 E HN 0.614 nan 8.360 nan 0.000 0.514 247 G N 0.963 109.777 108.800 0.022 0.000 2.527 247 G HA2 -0.301 3.659 3.960 0.000 0.000 0.218 247 G HA3 -0.301 3.659 3.960 0.000 0.000 0.218 247 G C 0.052 175.056 174.900 0.173 0.000 1.177 247 G CA 0.288 45.436 45.100 0.080 0.000 0.695 247 G HN 0.311 nan 8.290 nan 0.000 0.517 248 Y N 1.461 121.714 120.300 -0.077 0.000 2.429 248 Y HA 0.840 5.390 4.550 0.000 0.000 0.342 248 Y C -0.720 175.080 175.900 -0.166 0.000 1.004 248 Y CA -2.372 55.661 58.100 -0.112 0.000 1.075 248 Y CB 1.249 39.566 38.460 -0.239 0.000 1.214 248 Y HN 0.196 nan 8.280 nan 0.000 0.455 249 N N 2.753 121.305 118.700 -0.246 0.000 2.260 249 N HA 0.192 4.932 4.740 0.000 0.000 0.293 249 N C -2.239 173.217 175.510 -0.089 0.000 1.058 249 N CA -0.341 52.520 53.050 -0.314 0.000 0.824 249 N CB 1.489 39.839 38.487 -0.227 0.000 1.551 249 N HN 0.794 nan 8.380 nan 0.000 0.475 250 W N 4.162 125.245 121.300 -0.361 0.000 2.349 250 W HA 0.498 5.158 4.660 0.000 0.000 0.309 250 W C -0.018 176.404 176.519 -0.161 0.000 1.083 250 W CA -0.754 56.450 57.345 -0.234 0.000 1.224 250 W CB 0.267 29.581 29.460 -0.243 0.000 1.256 250 W HN 0.459 nan 8.180 nan 0.000 0.461 251 C N 1.590 120.816 119.300 -0.124 0.000 3.288 251 C HA 0.592 5.052 4.460 0.000 0.000 0.318 251 C C -0.532 174.406 174.990 -0.086 0.000 1.356 251 C CA -1.006 57.940 59.018 -0.119 0.000 1.359 251 C CB 1.555 29.200 27.740 -0.159 0.000 1.688 251 C HN 0.915 nan 8.230 nan 0.000 0.467 252 H N 0.346 119.336 119.070 -0.133 0.000 2.969 252 H HA -0.123 4.433 4.556 0.000 0.000 0.347 252 H C -0.050 175.184 175.328 -0.157 0.000 1.235 252 H CA 0.864 56.845 56.048 -0.112 0.000 1.179 252 H CB -0.777 28.950 29.762 -0.057 0.000 1.578 252 H HN 1.170 nan 8.280 nan 0.000 0.431 253 D N 0.348 120.710 120.400 -0.063 0.000 2.859 253 D HA -0.264 4.376 4.640 0.000 0.000 0.215 253 D C 0.891 177.036 176.300 -0.258 0.000 1.253 253 D CA 2.113 56.033 54.000 -0.133 0.000 0.673 253 D CB -0.689 40.059 40.800 -0.088 0.000 0.941 253 D HN 0.956 nan 8.370 nan 0.000 0.394 254 R N 0.708 120.910 120.500 -0.497 0.000 3.266 254 R HA -0.294 4.046 4.340 0.000 0.000 0.245 254 R C 0.975 176.980 176.300 -0.492 0.000 0.941 254 R CA 1.659 57.192 56.100 -0.946 0.000 0.638 254 R CB -2.788 26.627 30.300 -1.475 0.000 1.019 254 R HN 0.668 nan 8.270 nan 0.000 0.462 255 N N -1.112 117.448 118.700 -0.233 0.000 2.356 255 N HA 0.174 4.914 4.740 0.000 0.000 0.178 255 N C 0.290 175.795 175.510 -0.007 0.000 1.075 255 N CA 1.326 54.342 53.050 -0.056 0.000 0.889 255 N CB 1.149 39.674 38.487 0.063 0.000 0.999 255 N HN 0.767 nan 8.380 nan 0.000 0.464 256 V N 0.506 120.373 119.914 -0.079 0.000 2.777 256 V HA 0.431 4.551 4.120 0.000 0.000 0.306 256 V C -1.336 174.735 176.094 -0.037 0.000 1.112 256 V CA -0.684 61.607 62.300 -0.014 0.000 0.917 256 V CB 2.058 33.886 31.823 0.008 0.000 1.018 256 V HN -0.257 nan 8.190 nan 0.000 0.426 257 V N 5.886 125.860 119.914 0.100 0.000 2.547 257 V HA 0.750 4.870 4.120 0.000 0.000 0.299 257 V C 0.164 176.340 176.094 0.137 0.000 1.040 257 V CA 0.115 62.537 62.300 0.203 0.000 0.913 257 V CB 2.423 34.494 31.823 0.413 0.000 0.992 257 V HN 1.077 nan 8.190 nan 0.000 0.449 258 T N 7.924 122.533 114.554 0.093 0.000 2.758 258 T HA 0.593 4.943 4.350 0.000 0.000 0.285 258 T C -0.399 174.383 174.700 0.137 0.000 0.981 258 T CA 0.041 62.186 62.100 0.076 0.000 0.965 258 T CB 0.643 69.507 68.868 -0.007 0.000 0.927 258 T HN 0.481 nan 8.240 nan 0.000 0.448 259 I N 3.524 124.197 120.570 0.172 0.000 2.339 259 I HA 0.482 4.652 4.170 0.000 0.000 0.290 259 I C -0.710 175.525 176.117 0.196 0.000 0.994 259 I CA -0.702 60.723 61.300 0.208 0.000 1.191 259 I CB 1.058 39.180 38.000 0.203 0.000 1.343 259 I HN 0.543 nan 8.210 nan 0.000 0.458 260 F N 4.529 124.474 119.950 -0.008 0.000 2.493 260 F HA 0.390 4.917 4.527 0.000 0.000 0.329 260 F C 0.569 176.312 175.800 -0.096 0.000 1.126 260 F CA -0.051 57.902 58.000 -0.078 0.000 0.937 260 F CB 1.799 40.721 39.000 -0.129 0.000 1.146 260 F HN 0.383 nan 8.300 nan 0.000 0.442 261 S N 3.842 119.252 115.700 -0.483 0.000 2.749 261 S HA 0.486 4.956 4.470 0.000 0.000 0.246 261 S C -0.185 174.289 174.600 -0.210 0.000 1.023 261 S CA -0.159 57.911 58.200 -0.216 0.000 1.012 261 S CB 0.605 63.793 63.200 -0.019 0.000 0.942 261 S HN 0.622 nan 8.310 nan 0.000 0.531 262 A N 2.875 125.426 122.820 -0.448 0.000 2.335 262 A HA 0.812 5.132 4.320 0.000 0.000 0.304 262 A C -2.919 174.617 177.584 -0.079 0.000 1.118 262 A CA -1.767 50.137 52.037 -0.221 0.000 0.757 262 A CB 1.408 20.209 19.000 -0.333 0.000 1.188 262 A HN 0.080 nan 8.150 nan 0.000 0.460 263 P HA 0.246 nan 4.420 nan 0.000 0.341 263 P C -0.645 176.764 177.300 0.181 0.000 1.332 263 P CA -0.604 62.545 63.100 0.081 0.000 0.769 263 P CB 0.237 31.984 31.700 0.080 0.000 1.726 264 N N -0.940 117.864 118.700 0.175 0.000 2.521 264 N HA 0.287 5.027 4.740 0.000 0.000 0.236 264 N C -0.197 175.466 175.510 0.256 0.000 1.067 264 N CA -0.371 52.790 53.050 0.185 0.000 0.939 264 N CB -0.122 38.439 38.487 0.123 0.000 1.201 264 N HN 0.484 nan 8.380 nan 0.000 0.511 265 Y N 0.332 120.723 120.300 0.151 0.000 3.211 265 Y HA 0.283 4.833 4.550 0.000 0.000 0.149 265 Y C 0.843 176.798 175.900 0.092 0.000 0.903 265 Y CA -0.317 57.855 58.100 0.119 0.000 1.888 265 Y CB -0.147 38.393 38.460 0.133 0.000 1.355 265 Y HN 0.426 nan 8.280 nan 0.000 0.280 266 C N 1.018 119.811 119.300 -0.845 0.000 2.906 266 C HA 0.417 4.877 4.460 0.000 0.000 0.274 266 C C 0.009 174.714 174.990 -0.475 0.000 1.257 266 C CA -0.197 58.504 59.018 -0.529 0.000 1.695 266 C CB -2.054 25.392 27.740 -0.489 0.000 1.958 266 C HN 0.526 nan 8.230 nan 0.000 0.619 267 Y N 2.095 122.191 120.300 -0.339 0.000 2.903 267 Y HA 0.229 4.779 4.550 0.000 0.000 0.387 267 Y C 1.578 177.441 175.900 -0.062 0.000 1.189 267 Y CA -0.155 57.869 58.100 -0.126 0.000 1.856 267 Y CB -0.419 38.038 38.460 -0.005 0.000 1.917 267 Y HN 0.371 nan 8.280 nan 0.000 0.448 268 R N -2.101 118.361 120.500 -0.062 0.000 2.362 268 R HA -0.012 4.328 4.340 0.000 0.000 0.204 268 R C 0.726 177.030 176.300 0.006 0.000 1.088 268 R CA 0.274 56.377 56.100 0.005 0.000 1.121 268 R CB -1.385 28.905 30.300 -0.016 0.000 0.954 268 R HN 0.352 nan 8.270 nan 0.000 0.478 269 C N -0.466 118.843 119.300 0.015 0.000 7.407 269 C HA 0.351 4.811 4.460 0.000 0.000 0.221 269 C C 1.856 176.868 174.990 0.037 0.000 2.082 269 C CA 0.646 59.674 59.018 0.016 0.000 1.893 269 C CB -0.799 26.957 27.740 0.027 0.000 1.806 269 C HN 0.679 nan 8.230 nan 0.000 0.170 270 G N 1.539 110.365 108.800 0.043 0.000 5.371 270 G HA2 0.138 4.098 3.960 0.000 0.000 0.208 270 G HA3 0.138 4.098 3.960 0.000 0.000 0.208 270 G C -0.446 174.473 174.900 0.033 0.000 0.815 270 G CA -0.312 44.812 45.100 0.040 0.000 0.735 270 G HN 0.745 nan 8.290 nan 0.000 0.284 271 N N 0.185 118.911 118.700 0.044 0.000 2.498 271 N HA 0.247 4.987 4.740 0.000 0.000 0.287 271 N C -0.514 175.002 175.510 0.010 0.000 1.097 271 N CA -0.349 52.712 53.050 0.018 0.000 0.973 271 N CB 1.669 40.166 38.487 0.016 0.000 1.153 271 N HN 0.111 nan 8.380 nan 0.000 0.472 272 Q N 0.370 120.159 119.800 -0.020 0.000 2.352 272 Q HA 0.374 4.714 4.340 0.000 0.000 0.260 272 Q C -0.122 175.793 176.000 -0.142 0.000 0.976 272 Q CA -0.456 55.302 55.803 -0.074 0.000 0.881 272 Q CB 1.118 29.828 28.738 -0.047 0.000 1.235 272 Q HN 0.755 nan 8.270 nan 0.000 0.419 273 A N 1.334 123.919 122.820 -0.391 0.000 2.252 273 A HA 0.866 5.186 4.320 0.000 0.000 0.305 273 A C -0.860 176.347 177.584 -0.628 0.000 1.097 273 A CA 0.017 51.716 52.037 -0.564 0.000 0.849 273 A CB 1.052 19.474 19.000 -0.963 0.000 1.142 273 A HN 0.748 nan 8.150 nan 0.000 0.499 274 A N -0.053 122.568 122.820 -0.332 0.000 2.606 274 A HA 0.673 4.993 4.320 0.000 0.000 0.293 274 A C -0.770 176.907 177.584 0.155 0.000 1.082 274 A CA -0.352 51.660 52.037 -0.042 0.000 0.685 274 A CB 1.020 20.071 19.000 0.084 0.000 1.284 274 A HN 1.618 nan 8.150 nan 0.000 0.408 275 I N -1.398 119.301 120.570 0.216 0.000 2.785 275 I HA 0.711 4.881 4.170 0.000 0.000 0.302 275 I C -0.699 175.456 176.117 0.063 0.000 1.069 275 I CA -1.158 60.234 61.300 0.153 0.000 1.045 275 I CB 1.938 40.017 38.000 0.133 0.000 1.236 275 I HN 0.871 nan 8.210 nan 0.000 0.429 276 M N 4.023 123.614 119.600 -0.014 0.000 2.066 276 M HA 0.400 4.880 4.480 0.000 0.000 0.340 276 M C -0.869 175.288 176.300 -0.238 0.000 1.053 276 M CA -0.179 54.962 55.300 -0.265 0.000 0.983 276 M CB 0.872 33.358 32.600 -0.190 0.000 1.520 276 M HN 0.610 nan 8.290 nan 0.000 0.428 277 E N 5.550 125.580 120.200 -0.283 0.000 2.130 277 E HA 0.305 4.655 4.350 0.000 0.000 0.284 277 E C -1.228 175.262 176.600 -0.183 0.000 1.018 277 E CA -0.313 55.965 56.400 -0.203 0.000 0.817 277 E CB 1.263 30.860 29.700 -0.172 0.000 1.078 277 E HN 0.693 nan 8.360 nan 0.000 0.396 278 L N 5.171 126.316 121.223 -0.131 0.000 2.255 278 L HA 0.153 4.493 4.340 0.000 0.000 0.289 278 L C 0.741 177.561 176.870 -0.083 0.000 1.046 278 L CA -0.559 54.234 54.840 -0.078 0.000 0.816 278 L CB 0.311 42.347 42.059 -0.039 0.000 1.197 278 L HN 0.592 nan 8.230 nan 0.000 0.427 279 D N 1.336 121.689 120.400 -0.078 0.000 2.478 279 D HA 0.024 4.664 4.640 0.000 0.000 0.274 279 D C 0.263 176.530 176.300 -0.055 0.000 1.234 279 D CA -0.394 53.560 54.000 -0.076 0.000 1.069 279 D CB 0.877 41.628 40.800 -0.081 0.000 1.113 279 D HN 0.361 nan 8.370 nan 0.000 0.571 280 D N -0.564 119.806 120.400 -0.051 0.000 2.116 280 D HA -0.168 4.472 4.640 0.000 0.000 0.193 280 D C 1.994 178.277 176.300 -0.027 0.000 0.998 280 D CA 3.094 57.072 54.000 -0.037 0.000 0.836 280 D CB -0.668 40.111 40.800 -0.035 0.000 0.951 280 D HN 0.677 nan 8.370 nan 0.000 0.449 281 T N -1.959 112.577 114.554 -0.030 0.000 3.055 281 T HA 0.058 4.408 4.350 0.000 0.000 0.265 281 T C 1.248 175.941 174.700 -0.013 0.000 1.111 281 T CA 0.193 62.281 62.100 -0.021 0.000 1.118 281 T CB 0.077 68.930 68.868 -0.026 0.000 0.909 281 T HN 0.150 nan 8.240 nan 0.000 0.501 282 L N -0.419 120.793 121.223 -0.019 0.000 3.653 282 L HA -0.030 4.310 4.340 0.000 0.000 0.421 282 L C -0.154 176.718 176.870 0.004 0.000 1.226 282 L CA 0.061 54.902 54.840 0.003 0.000 0.842 282 L CB -1.395 40.682 42.059 0.030 0.000 2.005 282 L HN 0.292 nan 8.230 nan 0.000 0.668 283 K N 0.691 121.054 120.400 -0.061 0.000 2.098 283 K HA 0.659 4.979 4.320 0.000 0.000 0.258 283 K C -0.582 175.922 176.600 -0.160 0.000 0.973 283 K CA -0.195 55.991 56.287 -0.168 0.000 0.898 283 K CB 0.690 33.051 32.500 -0.231 0.000 1.057 283 K HN 0.238 nan 8.250 nan 0.000 0.447 284 Y N 0.028 120.276 120.300 -0.086 0.000 2.330 284 Y HA 0.556 5.106 4.550 0.000 0.000 0.336 284 Y C -0.286 175.422 175.900 -0.320 0.000 1.036 284 Y CA -1.093 56.851 58.100 -0.260 0.000 1.125 284 Y CB 1.106 39.400 38.460 -0.277 0.000 1.194 284 Y HN 0.431 nan 8.280 nan 0.000 0.469 285 S N 2.568 118.088 115.700 -0.300 0.000 2.568 285 S HA 0.779 5.249 4.470 0.000 0.000 0.302 285 S C -1.368 172.927 174.600 -0.508 0.000 1.082 285 S CA -0.868 57.174 58.200 -0.263 0.000 1.009 285 S CB 1.233 64.340 63.200 -0.155 0.000 1.069 285 S HN 0.516 nan 8.310 nan 0.000 0.500 286 F N 0.904 120.722 119.950 -0.219 0.000 2.477 286 F HA 0.493 5.020 4.527 0.000 0.000 0.335 286 F C -0.438 175.185 175.800 -0.295 0.000 1.130 286 F CA -0.891 56.880 58.000 -0.383 0.000 0.948 286 F CB 1.574 39.989 39.000 -0.975 0.000 1.154 286 F HN 0.372 nan 8.300 nan 0.000 0.439 287 L N 4.139 125.356 121.223 -0.011 0.000 2.265 287 L HA 0.448 4.788 4.340 0.000 0.000 0.289 287 L C -0.405 176.530 176.870 0.108 0.000 1.033 287 L CA -0.608 54.259 54.840 0.045 0.000 0.814 287 L CB 1.107 43.207 42.059 0.068 0.000 1.203 287 L HN 0.581 nan 8.230 nan 0.000 0.423 288 Q N 4.474 124.318 119.800 0.073 0.000 2.421 288 Q HA 0.351 4.691 4.340 0.000 0.000 0.242 288 Q C -0.853 175.214 176.000 0.112 0.000 1.024 288 Q CA -0.436 55.398 55.803 0.051 0.000 0.891 288 Q CB 0.918 29.682 28.738 0.044 0.000 1.222 288 Q HN 0.498 nan 8.270 nan 0.000 0.483 289 F N -0.701 119.270 119.950 0.035 0.000 2.425 289 F HA 0.584 5.111 4.527 0.000 0.000 0.331 289 F C -0.167 175.661 175.800 0.048 0.000 1.085 289 F CA -1.241 56.779 58.000 0.034 0.000 1.028 289 F CB 0.913 39.925 39.000 0.020 0.000 1.177 289 F HN 0.203 nan 8.300 nan 0.000 0.487 290 D N 2.498 123.020 120.400 0.203 0.000 2.388 290 D HA 0.374 5.014 4.640 0.000 0.000 0.254 290 D C -2.418 174.023 176.300 0.235 0.000 1.111 290 D CA -1.358 52.724 54.000 0.136 0.000 0.993 290 D CB 0.610 41.472 40.800 0.104 0.000 1.118 290 D HN 0.363 nan 8.370 nan 0.000 0.502 291 P HA 0.172 nan 4.420 nan 0.000 0.272 291 P C -1.117 176.278 177.300 0.158 0.000 1.223 291 P CA -0.452 62.774 63.100 0.210 0.000 0.784 291 P CB 0.507 32.318 31.700 0.185 0.000 0.923 292 A N 3.756 126.663 122.820 0.145 0.000 2.425 292 A HA 0.405 4.725 4.320 0.000 0.000 0.249 292 A C -1.991 175.576 177.584 -0.028 0.000 1.084 292 A CA -1.159 50.925 52.037 0.078 0.000 0.781 292 A CB -1.443 17.650 19.000 0.155 0.000 1.019 292 A HN 0.410 nan 8.150 nan 0.000 0.490 293 P HA 0.261 nan 4.420 nan 0.000 0.266 293 P C -0.074 177.115 177.300 -0.185 0.000 1.195 293 P CA 0.141 63.201 63.100 -0.067 0.000 0.768 293 P CB 0.467 32.152 31.700 -0.025 0.000 0.838 294 R N 1.737 122.139 120.500 -0.164 0.000 2.893 294 R HA 0.908 5.248 4.340 0.000 0.000 0.245 294 R C 0.304 176.534 176.300 -0.116 0.000 1.192 294 R CA -0.353 55.617 56.100 -0.217 0.000 1.077 294 R CB 0.867 31.064 30.300 -0.171 0.000 1.253 294 R HN 0.463 nan 8.270 nan 0.000 0.505 295 R N -1.021 119.426 120.500 -0.089 0.000 2.906 295 R HA 0.572 4.912 4.340 0.000 0.000 0.258 295 R C 0.298 176.587 176.300 -0.018 0.000 1.156 295 R CA -0.580 55.498 56.100 -0.036 0.000 0.996 295 R CB -0.526 29.764 30.300 -0.017 0.000 1.259 295 R HN 1.137 nan 8.270 nan 0.000 0.462 296 G N -0.235 108.563 108.800 -0.003 0.000 2.396 296 G HA2 0.215 4.175 3.960 0.000 0.000 0.288 296 G HA3 0.215 4.175 3.960 0.000 0.000 0.288 296 G C 0.354 175.258 174.900 0.007 0.000 0.926 296 G CA 1.247 46.350 45.100 0.006 0.000 1.211 296 G HN 1.798 nan 8.290 nan 0.000 0.496 297 E N -0.020 120.182 120.200 0.003 0.000 2.217 297 E HA 0.708 5.058 4.350 0.000 0.000 0.279 297 E C -0.143 176.465 176.600 0.012 0.000 1.068 297 E CA 0.168 56.568 56.400 0.000 0.000 0.882 297 E CB -0.309 29.388 29.700 -0.004 0.000 1.039 297 E HN 1.983 nan 8.360 nan 0.000 0.418 298 P HA -0.221 nan 4.420 nan 0.000 0.137 298 P C 0.334 177.657 177.300 0.038 0.000 0.828 298 P CA 3.200 66.320 63.100 0.032 0.000 0.472 298 P CB -2.166 29.553 31.700 0.031 0.000 0.370 299 H N -3.018 116.071 119.070 0.031 0.000 2.551 299 H HA 0.805 5.361 4.556 0.000 0.000 0.321 299 H C 0.939 176.287 175.328 0.034 0.000 1.028 299 H CA 0.383 56.450 56.048 0.032 0.000 1.215 299 H CB 1.461 31.238 29.762 0.025 0.000 1.414 299 H HN 0.777 nan 8.280 nan 0.000 0.480 300 V N 2.193 122.133 119.914 0.043 0.000 3.490 300 V HA 0.479 4.599 4.120 0.000 0.000 0.315 300 V C 1.881 177.994 176.094 0.033 0.000 1.284 300 V CA 1.542 63.867 62.300 0.042 0.000 1.233 300 V CB -1.694 30.163 31.823 0.057 0.000 1.101 300 V HN 1.984 nan 8.190 nan 0.000 0.425 301 T N 0.802 115.373 114.554 0.028 0.000 4.712 301 T HA -0.191 4.159 4.350 0.000 0.000 0.304 301 T C 0.805 175.519 174.700 0.023 0.000 1.250 301 T CA 1.667 63.781 62.100 0.023 0.000 2.371 301 T CB -2.076 66.803 68.868 0.018 0.000 1.829 301 T HN 2.371 nan 8.240 nan 0.000 0.953 302 R N -2.959 117.558 120.500 0.029 0.000 3.158 302 R HA -0.004 4.336 4.340 0.000 0.000 0.244 302 R C 0.050 176.366 176.300 0.026 0.000 0.900 302 R CA 1.914 58.032 56.100 0.029 0.000 0.618 302 R CB -2.819 27.497 30.300 0.026 0.000 1.061 302 R HN 1.897 nan 8.270 nan 0.000 0.471 303 R N 0.548 121.064 120.500 0.027 0.000 2.816 303 R HA 0.210 4.550 4.340 0.000 0.000 0.382 303 R C 0.473 176.790 176.300 0.027 0.000 1.140 303 R CA 0.239 56.352 56.100 0.022 0.000 1.050 303 R CB -0.186 30.124 30.300 0.017 0.000 1.396 303 R HN 0.631 nan 8.270 nan 0.000 0.583 304 T N 0.402 114.978 114.554 0.036 0.000 2.926 304 T HA 0.465 4.815 4.350 0.000 0.000 0.307 304 T C -1.480 173.244 174.700 0.040 0.000 1.059 304 T CA -0.960 61.169 62.100 0.047 0.000 1.122 304 T CB 1.109 70.012 68.868 0.058 0.000 0.972 304 T HN 0.387 nan 8.240 nan 0.000 0.545 305 P HA 0.383 nan 4.420 nan 0.000 0.276 305 P C -0.560 176.776 177.300 0.061 0.000 1.252 305 P CA -0.488 62.629 63.100 0.029 0.000 0.802 305 P CB 0.621 32.338 31.700 0.027 0.000 1.035 306 D N -0.108 120.310 120.400 0.030 0.000 2.315 306 D HA 0.131 4.771 4.640 0.000 0.000 0.275 306 D C -0.142 176.291 176.300 0.222 0.000 1.218 306 D CA 0.401 54.441 54.000 0.066 0.000 1.040 306 D CB -0.289 40.462 40.800 -0.081 0.000 1.123 306 D HN 0.567 nan 8.370 nan 0.000 0.541 307 Y N -2.530 117.818 120.300 0.081 0.000 2.517 307 Y HA 0.518 5.068 4.550 0.000 0.000 0.330 307 Y C -0.682 175.405 175.900 0.312 0.000 0.917 307 Y CA -1.471 56.741 58.100 0.187 0.000 1.131 307 Y CB -0.627 37.895 38.460 0.103 0.000 1.175 307 Y HN 0.224 nan 8.280 nan 0.000 0.620 308 F N 0.000 119.901 119.950 -0.081 0.000 2.286 308 F HA 0.000 4.527 4.527 0.000 0.000 0.279 308 F CA 0.000 57.947 58.000 -0.089 0.000 1.383 308 F CB 0.000 38.983 39.000 -0.028 0.000 1.145 308 F HN 0.000 nan 8.300 nan 0.000 0.574