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 3ln3_1_A DATA FIRST_RESID 5 DATA SEQUENCE QHCVXLNDGH LIPALGFGTY XPXEVPXSXS LEAACLALDV GYRHVDTAYA DATA SEQUENCE YQVEEEIGQA IQSXIXAGVV XREDLFVTTK LWCTCFRPEL VXPALEXSLX DATA SEQUENCE XLQLDYVDLY IXHYPVPXXS GDNDFPVNEQ GXSLLDTVDF CDTWERLEEC DATA SEQUENCE XDAGLVXSIG VSNFNHRQLE RILNXPGLXY XPVCNQVECH LYLNQRXLLD DATA SEQUENCE YCESXDIVLV AYGALGTQRY XEWVDQNSPV LLNDPVLCDV AXXNXRSPAL DATA SEQUENCE IALRYLIQRG IVPLAQSFXE NEXRENLQVF GFQLSPEDXX TLDGLNXNFR DATA SEQUENCE YLPAEFLVDH PEYPFVEEY 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 5 Q HA 0.000 nan 4.340 nan 0.000 0.214 5 Q C 0.000 175.786 176.000 -0.357 0.000 1.003 5 Q CA 0.000 55.673 55.803 -0.217 0.000 1.022 5 Q CB 0.000 nan 28.738 nan 0.000 1.108 6 H N 0.631 119.472 119.070 -0.383 0.000 3.015 6 H HA 0.536 5.080 4.556 -0.020 0.000 0.268 6 H C 0.601 175.724 175.328 -0.341 0.000 1.113 6 H CA 0.886 56.617 56.048 -0.529 0.000 1.479 6 H CB 0.299 29.265 29.762 -1.326 0.000 1.493 6 H HN 1.046 nan 8.280 nan 0.000 0.486 7 C N 1.545 120.772 119.300 -0.121 0.000 2.971 7 C HA 0.869 5.318 4.460 -0.019 0.000 0.310 7 C C 0.024 174.988 174.990 -0.043 0.000 1.285 7 C CA -0.863 58.112 59.018 -0.073 0.000 1.593 7 C CB 0.822 28.520 27.740 -0.070 0.000 2.076 7 C HN 0.530 nan 8.230 nan 0.000 0.472 11 N N -0.746 117.979 118.700 0.042 0.000 2.571 11 N HA -0.110 4.619 4.740 -0.019 0.000 0.189 11 N C 0.438 175.968 175.510 0.033 0.000 1.154 11 N CA 0.937 54.005 53.050 0.031 0.000 0.907 11 N CB -0.274 38.231 38.487 0.030 0.000 0.977 11 N HN 0.694 nan 8.380 nan 0.000 0.449 12 D N -2.315 118.110 120.400 0.042 0.000 2.402 12 D HA 0.225 4.854 4.640 -0.019 0.000 0.216 12 D C 1.237 177.484 176.300 -0.089 0.000 1.128 12 D CA 0.003 54.006 54.000 0.004 0.000 0.833 12 D CB -0.346 40.483 40.800 0.050 0.000 0.971 12 D HN 0.228 nan 8.370 nan 0.000 0.503 13 G N 0.033 108.797 108.800 -0.058 0.000 2.234 13 G HA2 -0.296 3.653 3.960 -0.019 0.000 0.260 13 G HA3 -0.296 3.653 3.960 -0.019 0.000 0.260 13 G C 0.255 175.091 174.900 -0.108 0.000 0.987 13 G CA 0.183 45.221 45.100 -0.104 0.000 0.625 13 G HN 0.542 nan 8.290 nan 0.000 0.532 14 H N -0.404 118.682 119.070 0.027 0.000 2.690 14 H HA 0.467 5.031 4.556 0.013 0.000 0.365 14 H C 0.135 175.503 175.328 0.067 0.000 1.142 14 H CA 0.077 56.162 56.048 0.062 0.000 1.417 14 H CB 1.180 31.005 29.762 0.104 0.000 1.446 14 H HN 0.127 nan 8.280 nan 0.000 0.599 15 L N 3.113 124.476 121.223 0.235 0.000 2.282 15 L HA 0.325 4.654 4.340 -0.019 0.000 0.288 15 L C 0.143 177.038 176.870 0.040 0.000 1.033 15 L CA 0.057 54.957 54.840 0.100 0.000 0.807 15 L CB 1.032 43.131 42.059 0.067 0.000 1.209 15 L HN 0.450 nan 8.230 nan 0.000 0.423 16 I N 5.556 126.011 120.570 -0.192 0.000 2.378 16 I HA 0.480 4.638 4.170 -0.019 0.000 0.291 16 I C -2.292 173.611 176.117 -0.357 0.000 0.992 16 I CA -2.277 58.618 61.300 -0.675 0.000 1.154 16 I CB 2.307 39.796 38.000 -0.851 0.000 1.315 16 I HN 0.436 nan 8.210 nan 0.000 0.448 17 P HA 0.047 nan 4.420 nan 0.000 0.265 17 P C -0.086 177.283 177.300 0.116 0.000 1.193 17 P CA 0.035 63.122 63.100 -0.021 0.000 0.765 17 P CB 0.932 32.693 31.700 0.101 0.000 0.823 18 A N 3.456 126.349 122.820 0.121 0.000 2.168 18 A HA 0.018 4.327 4.320 -0.019 0.000 0.215 18 A C 0.614 178.397 177.584 0.331 0.000 1.152 18 A CA 1.027 53.196 52.037 0.221 0.000 0.716 18 A CB -0.649 18.498 19.000 0.244 0.000 0.794 18 A HN 0.512 nan 8.150 nan 0.000 0.465 19 L N -1.080 120.360 121.223 0.360 0.000 2.385 19 L HA 0.744 5.072 4.340 -0.019 0.000 0.273 19 L C -0.035 176.941 176.870 0.176 0.000 0.990 19 L CA -0.169 54.825 54.840 0.258 0.000 0.821 19 L CB 1.623 43.853 42.059 0.285 0.000 1.279 19 L HN 0.066 nan 8.230 nan 0.000 0.412 20 G N 2.747 111.498 108.800 -0.082 0.000 2.473 20 G HA2 0.482 4.431 3.960 -0.019 0.000 0.321 20 G HA3 0.482 4.431 3.960 -0.019 0.000 0.321 20 G C -1.738 173.162 174.900 0.001 0.000 1.200 20 G CA -0.520 44.336 45.100 -0.407 0.000 0.963 20 G HN 0.473 nan 8.290 nan 0.000 0.483 21 F N 1.523 121.401 119.950 -0.119 0.000 2.405 21 F HA 0.630 5.145 4.527 -0.021 0.000 0.355 21 F C 0.674 176.390 175.800 -0.140 0.000 1.121 21 F CA -0.777 57.078 58.000 -0.242 0.000 1.112 21 F CB 1.240 39.995 39.000 -0.409 0.000 1.126 21 F HN 0.556 nan 8.300 nan 0.000 0.481 22 G N 2.315 110.663 108.800 -0.753 0.000 2.448 22 G HA2 0.434 4.382 3.960 -0.019 0.000 0.285 22 G HA3 0.434 4.382 3.960 -0.019 0.000 0.285 22 G C 0.041 174.539 174.900 -0.671 0.000 1.176 22 G CA -0.052 44.746 45.100 -0.504 0.000 0.852 22 G HN 0.823 nan 8.290 nan 0.000 0.530 23 T N -1.801 112.595 114.554 -0.263 0.000 3.332 23 T HA 0.171 4.510 4.350 -0.019 0.000 0.304 23 T C 0.258 174.845 174.700 -0.188 0.000 0.971 23 T CA -0.512 61.490 62.100 -0.165 0.000 0.954 23 T CB -0.640 68.268 68.868 0.066 0.000 1.175 23 T HN 0.453 nan 8.240 nan 0.000 0.519 29 V N 5.006 124.868 119.914 -0.087 0.000 2.461 29 V HA 0.356 4.464 4.120 -0.019 0.000 0.275 29 V C -1.399 174.624 176.094 -0.118 0.000 1.047 29 V CA -0.805 61.414 62.300 -0.134 0.000 0.955 29 V CB 0.835 32.561 31.823 -0.162 0.000 0.988 29 V HN 0.218 nan 8.190 nan 0.000 0.471 35 L N 3.336 124.615 121.223 0.095 0.000 2.012 35 L HA 0.193 4.521 4.340 -0.019 0.000 0.210 35 L C 2.264 179.179 176.870 0.076 0.000 1.073 35 L CA 3.226 58.109 54.840 0.072 0.000 0.748 35 L CB -0.962 41.120 42.059 0.039 0.000 0.891 35 L HN 0.625 nan 8.230 nan 0.000 0.431 36 E N -0.057 120.189 120.200 0.076 0.000 2.085 36 E HA -0.201 4.137 4.350 -0.019 0.000 0.194 36 E C 2.052 178.710 176.600 0.096 0.000 0.994 36 E CA 1.736 58.178 56.400 0.071 0.000 0.801 36 E CB -0.467 29.269 29.700 0.060 0.000 0.743 36 E HN 0.551 nan 8.360 nan 0.000 0.453 37 A N 0.695 123.623 122.820 0.180 0.000 1.933 37 A HA 0.005 4.313 4.320 -0.019 0.000 0.218 37 A C 2.446 180.069 177.584 0.065 0.000 1.175 37 A CA 2.033 54.198 52.037 0.213 0.000 0.628 37 A CB -0.990 18.265 19.000 0.425 0.000 0.814 37 A HN 0.417 nan 8.150 nan 0.000 0.444 38 A N -1.000 121.886 122.820 0.111 0.000 1.898 38 A HA -0.128 4.181 4.320 -0.019 0.000 0.216 38 A C 2.297 179.840 177.584 -0.067 0.000 1.181 38 A CA 1.556 53.606 52.037 0.023 0.000 0.620 38 A CB -1.251 17.823 19.000 0.123 0.000 0.819 38 A HN 0.585 nan 8.150 nan 0.000 0.442 39 C N -1.243 118.050 119.300 -0.012 0.000 2.413 39 C HA -0.108 4.340 4.460 -0.019 0.000 0.276 39 C C 2.531 177.495 174.990 -0.043 0.000 1.236 39 C CA 1.254 60.262 59.018 -0.016 0.000 1.735 39 C CB -1.409 26.335 27.740 0.007 0.000 2.031 39 C HN 0.667 nan 8.230 nan 0.000 0.474 40 L N 1.794 122.988 121.223 -0.048 0.000 2.046 40 L HA -0.033 4.296 4.340 -0.019 0.000 0.208 40 L C 2.588 179.393 176.870 -0.108 0.000 1.077 40 L CA 2.276 57.086 54.840 -0.050 0.000 0.747 40 L CB -1.026 41.023 42.059 -0.016 0.000 0.896 40 L HN 0.284 nan 8.230 nan 0.000 0.432 41 A N -0.542 122.099 122.820 -0.298 0.000 1.908 41 A HA -0.201 4.108 4.320 -0.019 0.000 0.218 41 A C 2.264 179.787 177.584 -0.102 0.000 1.181 41 A CA 2.105 53.869 52.037 -0.456 0.000 0.627 41 A CB -0.903 17.212 19.000 -1.475 0.000 0.818 41 A HN 0.512 nan 8.150 nan 0.000 0.445 42 L N -0.718 120.448 121.223 -0.095 0.000 2.046 42 L HA -0.192 4.136 4.340 -0.019 0.000 0.208 42 L C 2.148 179.028 176.870 0.016 0.000 1.077 42 L CA 1.500 56.340 54.840 -0.002 0.000 0.747 42 L CB -0.712 41.347 42.059 -0.001 0.000 0.896 42 L HN 0.266 nan 8.230 nan 0.000 0.432 43 D N -0.182 120.220 120.400 0.003 0.000 2.117 43 D HA -0.157 4.472 4.640 -0.019 0.000 0.197 43 D C 2.194 178.508 176.300 0.023 0.000 0.987 43 D CA 1.656 55.664 54.000 0.013 0.000 0.829 43 D CB -0.177 40.628 40.800 0.009 0.000 0.961 43 D HN 0.315 nan 8.370 nan 0.000 0.460 44 V N -3.333 116.604 119.914 0.039 0.000 3.041 44 V HA 0.351 4.460 4.120 -0.019 0.000 0.260 44 V C 1.484 177.589 176.094 0.018 0.000 1.105 44 V CA 1.321 63.650 62.300 0.049 0.000 1.125 44 V CB 0.113 31.988 31.823 0.088 0.000 0.730 44 V HN 0.263 nan 8.190 nan 0.000 0.479 45 G N -1.841 106.975 108.800 0.026 0.000 2.273 45 G HA2 -0.151 3.798 3.960 -0.019 0.000 0.162 45 G HA3 -0.151 3.798 3.960 -0.019 0.000 0.162 45 G C -0.294 174.573 174.900 -0.055 0.000 1.006 45 G CA -0.167 44.917 45.100 -0.027 0.000 0.704 45 G HN 0.496 nan 8.290 nan 0.000 0.487 46 Y N 0.990 121.289 120.300 -0.002 0.000 2.497 46 Y HA 0.523 5.060 4.550 -0.021 0.000 0.334 46 Y C 1.697 177.638 175.900 0.069 0.000 1.199 46 Y CA 0.225 58.349 58.100 0.039 0.000 1.425 46 Y CB 0.678 39.127 38.460 -0.018 0.000 1.291 46 Y HN -0.002 nan 8.280 nan 0.000 0.562 47 R N 1.104 121.758 120.500 0.257 0.000 2.549 47 R HA 0.062 4.391 4.340 -0.019 0.000 0.361 47 R C -0.850 175.652 176.300 0.338 0.000 0.969 47 R CA -0.161 56.079 56.100 0.232 0.000 1.158 47 R CB 0.056 30.453 30.300 0.161 0.000 1.456 47 R HN 0.787 nan 8.270 nan 0.000 0.540 48 H N 0.054 119.285 119.070 0.269 0.000 2.727 48 H HA 0.488 5.037 4.556 -0.013 0.000 0.330 48 H C -1.344 174.175 175.328 0.319 0.000 0.986 48 H CA -0.612 55.610 56.048 0.290 0.000 1.251 48 H CB 1.483 31.348 29.762 0.172 0.000 1.493 48 H HN -0.251 nan 8.280 nan 0.000 0.515 49 V N 5.063 125.309 119.914 0.553 0.000 2.487 49 V HA 0.110 4.219 4.120 -0.019 0.000 0.298 49 V C -0.445 175.884 176.094 0.392 0.000 1.028 49 V CA -0.660 61.875 62.300 0.391 0.000 0.860 49 V CB 1.656 33.656 31.823 0.295 0.000 0.991 49 V HN 0.857 nan 8.190 nan 0.000 0.427 50 D N 2.886 123.449 120.400 0.271 0.000 2.344 50 D HA 0.629 5.258 4.640 -0.019 0.000 0.239 50 D C -0.243 176.187 176.300 0.216 0.000 1.064 50 D CA 0.089 54.239 54.000 0.249 0.000 0.829 50 D CB 1.779 42.694 40.800 0.192 0.000 1.129 50 D HN 0.609 nan 8.370 nan 0.000 0.506 51 T N 1.668 116.331 114.554 0.182 0.000 2.669 51 T HA 0.877 5.216 4.350 -0.019 0.000 0.283 51 T C -1.765 172.859 174.700 -0.127 0.000 1.019 51 T CA -0.323 61.874 62.100 0.162 0.000 1.039 51 T CB 1.179 70.141 68.868 0.157 0.000 1.374 51 T HN 0.550 nan 8.240 nan 0.000 0.523 52 A N -0.170 122.439 122.820 -0.352 0.000 2.594 52 A HA 0.561 4.869 4.320 -0.019 0.000 0.296 52 A C -0.291 177.191 177.584 -0.170 0.000 1.061 52 A CA -0.476 51.282 52.037 -0.465 0.000 0.689 52 A CB 0.274 18.568 19.000 -1.176 0.000 1.280 52 A HN 0.923 nan 8.150 nan 0.000 0.406 53 Y N 1.798 122.053 120.300 -0.076 0.000 2.114 53 Y HA -0.169 4.369 4.550 -0.019 0.000 0.282 53 Y C 2.271 178.099 175.900 -0.119 0.000 1.165 53 Y CA 3.521 61.613 58.100 -0.013 0.000 1.148 53 Y CB -0.055 38.478 38.460 0.121 0.000 0.972 53 Y HN 0.780 nan 8.280 nan 0.000 0.504 54 A N -1.311 121.501 122.820 -0.014 0.000 2.168 54 A HA -0.099 4.210 4.320 -0.019 0.000 0.215 54 A C 1.473 179.042 177.584 -0.025 0.000 1.152 54 A CA 0.872 52.709 52.037 -0.334 0.000 0.716 54 A CB -1.033 17.273 19.000 -1.157 0.000 0.794 54 A HN 0.627 nan 8.150 nan 0.000 0.465 55 Y N -0.697 119.581 120.300 -0.036 0.000 2.516 55 Y HA 0.007 4.545 4.550 -0.019 0.000 0.291 55 Y C 0.833 176.656 175.900 -0.129 0.000 1.131 55 Y CA 0.372 58.429 58.100 -0.072 0.000 1.281 55 Y CB -0.312 38.123 38.460 -0.041 0.000 1.013 55 Y HN 0.435 nan 8.280 nan 0.000 0.554 56 Q N -0.370 119.438 119.800 0.013 0.000 2.451 56 Q HA -0.141 4.188 4.340 -0.019 0.000 0.305 56 Q C 0.556 176.536 176.000 -0.033 0.000 1.345 56 Q CA 1.068 56.835 55.803 -0.061 0.000 0.854 56 Q CB -2.197 26.498 28.738 -0.071 0.000 1.162 56 Q HN 0.523 nan 8.270 nan 0.000 0.440 57 V N -5.092 114.826 119.914 0.006 0.000 3.329 57 V HA 0.171 4.279 4.120 -0.019 0.000 0.317 57 V C 1.511 177.622 176.094 0.028 0.000 1.495 57 V CA 0.317 62.627 62.300 0.018 0.000 1.105 57 V CB 0.444 32.290 31.823 0.039 0.000 0.985 57 V HN 0.166 nan 8.190 nan 0.000 0.475 58 E N 1.405 121.611 120.200 0.009 0.000 2.118 58 E HA -0.257 4.082 4.350 -0.019 0.000 0.195 58 E C 1.845 178.448 176.600 0.005 0.000 0.992 58 E CA 2.175 58.583 56.400 0.013 0.000 0.804 58 E CB 0.011 29.711 29.700 0.001 0.000 0.741 58 E HN 0.772 nan 8.360 nan 0.000 0.458 59 E N 0.767 120.960 120.200 -0.012 0.000 2.085 59 E HA -0.205 4.134 4.350 -0.019 0.000 0.194 59 E C 1.907 178.509 176.600 0.003 0.000 0.994 59 E CA 1.217 57.610 56.400 -0.011 0.000 0.801 59 E CB -0.029 29.659 29.700 -0.020 0.000 0.743 59 E HN 0.171 nan 8.360 nan 0.000 0.453 60 E N 0.068 120.275 120.200 0.011 0.000 2.072 60 E HA -0.114 4.225 4.350 -0.019 0.000 0.191 60 E C 1.865 178.488 176.600 0.038 0.000 0.985 60 E CA 0.626 57.041 56.400 0.024 0.000 0.801 60 E CB -0.083 29.636 29.700 0.032 0.000 0.750 60 E HN 0.182 nan 8.360 nan 0.000 0.452 61 I N 0.404 121.003 120.570 0.049 0.000 2.226 61 I HA -0.133 4.026 4.170 -0.019 0.000 0.245 61 I C 2.291 178.429 176.117 0.035 0.000 1.100 61 I CA 1.614 62.951 61.300 0.061 0.000 1.374 61 I CB -1.713 36.337 38.000 0.082 0.000 1.057 61 I HN 0.159 nan 8.210 nan 0.000 0.413 62 G N 0.190 109.000 108.800 0.018 0.000 2.422 62 G HA2 -0.249 3.699 3.960 -0.019 0.000 0.218 62 G HA3 -0.249 3.699 3.960 -0.019 0.000 0.218 62 G C 1.600 176.501 174.900 0.001 0.000 1.146 62 G CA 0.358 45.458 45.100 0.000 0.000 0.769 62 G HN 0.436 nan 8.290 nan 0.000 0.547 63 Q N 0.124 119.929 119.800 0.007 0.000 2.079 63 Q HA 0.026 4.354 4.340 -0.019 0.000 0.200 63 Q C 3.040 179.046 176.000 0.011 0.000 0.974 63 Q CA 1.167 56.974 55.803 0.006 0.000 0.840 63 Q CB -0.253 28.489 28.738 0.008 0.000 0.898 63 Q HN 0.475 nan 8.270 nan 0.000 0.430 64 A N 0.988 123.820 122.820 0.019 0.000 1.877 64 A HA -0.192 4.117 4.320 -0.019 0.000 0.216 64 A C 2.046 179.638 177.584 0.014 0.000 1.186 64 A CA 1.254 53.303 52.037 0.020 0.000 0.620 64 A CB -0.676 18.343 19.000 0.032 0.000 0.822 64 A HN 0.299 nan 8.150 nan 0.000 0.443 65 I N -0.878 119.701 120.570 0.014 0.000 2.179 65 I HA -0.279 3.879 4.170 -0.019 0.000 0.242 65 I C 2.798 178.915 176.117 0.001 0.000 1.088 65 I CA 1.847 63.152 61.300 0.008 0.000 1.357 65 I CB -0.286 37.713 38.000 -0.000 0.000 1.051 65 I HN 0.412 nan 8.210 nan 0.000 0.409 66 Q N 1.537 121.335 119.800 -0.003 0.000 2.084 66 Q HA -0.106 4.222 4.340 -0.019 0.000 0.202 66 Q C 1.493 177.493 176.000 -0.000 0.000 0.978 66 Q CA 1.486 57.286 55.803 -0.005 0.000 0.844 66 Q CB -0.359 28.374 28.738 -0.007 0.000 0.898 66 Q HN 0.611 nan 8.270 nan 0.000 0.426 72 G N -0.728 108.077 108.800 0.008 0.000 2.148 72 G HA2 -0.200 3.748 3.960 -0.019 0.000 0.254 72 G HA3 -0.200 3.748 3.960 -0.019 0.000 0.254 72 G C 1.029 175.936 174.900 0.011 0.000 0.981 72 G CA 0.839 45.945 45.100 0.009 0.000 0.670 72 G HN 1.094 nan 8.290 nan 0.000 0.528 73 V N -0.512 119.409 119.914 0.012 0.000 2.453 73 V HA 0.197 4.305 4.120 -0.019 0.000 0.247 73 V C 1.766 177.871 176.094 0.017 0.000 1.048 73 V CA 2.170 64.478 62.300 0.014 0.000 1.049 73 V CB -0.004 31.826 31.823 0.013 0.000 0.672 73 V HN 1.304 nan 8.190 nan 0.000 0.457 77 E N 0.566 120.811 120.200 0.075 0.000 2.265 77 E HA -0.138 4.200 4.350 -0.019 0.000 0.196 77 E C 0.108 176.759 176.600 0.085 0.000 0.996 77 E CA 1.547 58.003 56.400 0.093 0.000 0.832 77 E CB -0.064 29.678 29.700 0.070 0.000 0.756 77 E HN 0.349 nan 8.360 nan 0.000 0.491 78 D N 0.660 121.102 120.400 0.071 0.000 2.347 78 D HA 0.112 4.740 4.640 -0.019 0.000 0.213 78 D C 0.496 176.858 176.300 0.102 0.000 0.985 78 D CA 0.433 54.478 54.000 0.074 0.000 0.879 78 D CB 0.314 41.148 40.800 0.057 0.000 0.919 78 D HN 0.237 nan 8.370 nan 0.000 0.526 79 L N 0.084 121.368 121.223 0.101 0.000 2.331 79 L HA 0.398 4.727 4.340 -0.019 0.000 0.275 79 L C -0.666 176.297 176.870 0.156 0.000 1.022 79 L CA -0.996 53.921 54.840 0.129 0.000 0.812 79 L CB 1.703 43.807 42.059 0.075 0.000 1.257 79 L HN -0.223 nan 8.230 nan 0.000 0.435 80 F N 2.745 122.735 119.950 0.065 0.000 2.382 80 F HA 0.522 5.028 4.527 -0.034 0.000 0.361 80 F C -0.665 175.166 175.800 0.052 0.000 1.109 80 F CA -0.632 57.381 58.000 0.022 0.000 1.031 80 F CB 1.244 40.216 39.000 -0.047 0.000 1.234 80 F HN -0.015 nan 8.300 nan 0.000 0.445 81 V N 5.030 124.880 119.914 -0.106 0.000 2.370 81 V HA 0.419 4.528 4.120 -0.019 0.000 0.283 81 V C -0.063 176.015 176.094 -0.026 0.000 1.023 81 V CA -0.501 61.807 62.300 0.013 0.000 0.857 81 V CB 1.542 33.323 31.823 -0.070 0.000 0.985 81 V HN 0.755 nan 8.190 nan 0.000 0.443 82 T N 3.741 118.403 114.554 0.180 0.000 2.794 82 T HA 0.575 4.913 4.350 -0.019 0.000 0.280 82 T C 0.003 174.792 174.700 0.148 0.000 0.987 82 T CA -0.178 62.031 62.100 0.182 0.000 0.993 82 T CB 1.707 70.758 68.868 0.304 0.000 0.939 82 T HN 0.784 nan 8.240 nan 0.000 0.449 83 T N 2.091 116.741 114.554 0.160 0.000 0.000 83 T HA 0.650 4.989 4.350 -0.019 0.000 0.000 83 T C -1.618 173.179 174.700 0.161 0.000 0.000 83 T CA -0.850 61.344 62.100 0.156 0.000 0.000 83 T CB 1.117 70.090 68.868 0.174 0.000 0.000 83 T HN 0.524 nan 8.240 nan 0.000 0.000 84 K N 1.600 122.049 120.400 0.082 0.000 2.482 84 K HA 0.500 4.809 4.320 -0.019 0.000 0.251 84 K C -1.430 175.185 176.600 0.025 0.000 0.936 84 K CA -0.920 55.313 56.287 -0.089 0.000 0.791 84 K CB 2.286 34.645 32.500 -0.234 0.000 1.213 84 K HN 0.372 nan 8.250 nan 0.000 0.428 85 L N 3.580 124.648 121.223 -0.259 0.000 2.418 85 L HA 0.194 4.523 4.340 -0.019 0.000 0.274 85 L C -0.405 176.665 176.870 0.332 0.000 1.135 85 L CA 0.110 54.935 54.840 -0.024 0.000 0.870 85 L CB 0.165 42.110 42.059 -0.191 0.000 1.154 85 L HN 0.662 nan 8.230 nan 0.000 0.462 86 W N 6.072 127.349 121.300 -0.038 0.000 2.303 86 W HA 0.154 4.801 4.660 -0.021 0.000 0.334 86 W C 0.888 177.151 176.519 -0.427 0.000 1.197 86 W CA -1.084 56.201 57.345 -0.101 0.000 1.262 86 W CB 1.572 30.944 29.460 -0.147 0.000 1.153 86 W HN 0.693 nan 8.180 nan 0.000 0.596 87 C N 1.484 119.677 119.300 -1.845 0.000 2.403 87 C HA -0.253 4.196 4.460 -0.019 0.000 0.279 87 C C 2.638 176.808 174.990 -1.365 0.000 1.269 87 C CA 2.070 59.760 59.018 -2.212 0.000 1.774 87 C CB -1.955 24.706 27.740 -1.797 0.000 1.993 87 C HN 0.785 nan 8.230 nan 0.000 0.496 88 T N -3.469 110.571 114.554 -0.857 0.000 3.163 88 T HA -0.049 4.289 4.350 -0.019 0.000 0.260 88 T C 0.858 175.435 174.700 -0.205 0.000 1.156 88 T CA 1.109 63.002 62.100 -0.345 0.000 1.072 88 T CB -0.578 68.254 68.868 -0.062 0.000 0.937 88 T HN 0.619 nan 8.240 nan 0.000 0.528 89 C N 0.791 119.953 119.300 -0.230 0.000 2.863 89 C HA 0.498 4.947 4.460 -0.019 0.000 0.284 89 C C 1.206 176.307 174.990 0.186 0.000 1.426 89 C CA -0.941 58.060 59.018 -0.029 0.000 1.782 89 C CB -1.714 25.976 27.740 -0.083 0.000 2.554 89 C HN 0.421 nan 8.230 nan 0.000 0.566 90 F N 1.288 121.200 119.950 -0.063 0.000 2.456 90 F HA 0.134 4.652 4.527 -0.015 0.000 0.298 90 F C 1.758 177.563 175.800 0.009 0.000 1.104 90 F CA 0.437 58.425 58.000 -0.020 0.000 1.435 90 F CB -0.547 38.438 39.000 -0.025 0.000 1.078 90 F HN 0.170 nan 8.300 nan 0.000 0.546 91 R N 1.523 122.130 120.500 0.177 0.000 2.585 91 R HA -0.045 4.284 4.340 -0.019 0.000 0.275 91 R C -1.455 174.902 176.300 0.095 0.000 1.018 91 R CA -0.845 55.322 56.100 0.110 0.000 1.072 91 R CB -0.361 29.981 30.300 0.070 0.000 0.953 91 R HN -0.008 nan 8.270 nan 0.000 0.419 92 P HA -0.212 nan 4.420 nan 0.000 0.216 92 P C 1.048 178.379 177.300 0.052 0.000 1.150 92 P CA 1.293 64.429 63.100 0.059 0.000 0.843 92 P CB 0.115 31.841 31.700 0.045 0.000 0.787 93 E N 0.019 120.247 120.200 0.047 0.000 2.409 93 E HA -0.114 4.225 4.350 -0.019 0.000 0.198 93 E C 1.533 178.161 176.600 0.047 0.000 1.024 93 E CA 0.956 57.380 56.400 0.040 0.000 0.861 93 E CB -0.940 28.781 29.700 0.034 0.000 0.788 93 E HN 0.323 nan 8.360 nan 0.000 0.521 94 L N 0.944 122.202 121.223 0.059 0.000 2.554 94 L HA 0.158 4.487 4.340 -0.019 0.000 0.225 94 L C 1.129 178.045 176.870 0.077 0.000 1.104 94 L CA -0.211 54.667 54.840 0.063 0.000 0.866 94 L CB 0.334 42.429 42.059 0.060 0.000 1.047 94 L HN -0.112 nan 8.230 nan 0.000 0.468 98 A N 0.489 123.366 122.820 0.095 0.000 1.898 98 A HA -0.079 4.230 4.320 -0.019 0.000 0.216 98 A C 2.066 179.743 177.584 0.156 0.000 1.181 98 A CA 1.810 53.925 52.037 0.131 0.000 0.620 98 A CB -0.743 18.288 19.000 0.051 0.000 0.819 98 A HN 0.202 nan 8.150 nan 0.000 0.442 99 L N 0.353 121.624 121.223 0.081 0.000 2.046 99 L HA -0.049 4.279 4.340 -0.019 0.000 0.208 99 L C 1.113 177.928 176.870 -0.092 0.000 1.077 99 L CA 1.413 56.168 54.840 -0.141 0.000 0.747 99 L CB -0.711 41.113 42.059 -0.392 0.000 0.896 99 L HN 0.489 nan 8.230 nan 0.000 0.432 107 Q N 1.074 120.851 119.800 -0.037 0.000 2.475 107 Q HA -0.160 4.168 4.340 -0.019 0.000 0.280 107 Q C -0.577 175.387 176.000 -0.061 0.000 1.234 107 Q CA 0.758 56.538 55.803 -0.039 0.000 0.873 107 Q CB -1.665 27.056 28.738 -0.028 0.000 1.256 107 Q HN 0.462 nan 8.270 nan 0.000 0.475 108 L N -0.726 120.446 121.223 -0.085 0.000 2.341 108 L HA 0.366 4.694 4.340 -0.019 0.000 0.267 108 L C 0.923 177.728 176.870 -0.108 0.000 1.009 108 L CA -0.960 53.797 54.840 -0.139 0.000 0.819 108 L CB 1.284 43.206 42.059 -0.229 0.000 1.323 108 L HN -0.069 nan 8.230 nan 0.000 0.425 109 D N 0.192 120.539 120.400 -0.089 0.000 2.249 109 D HA 0.002 4.631 4.640 -0.019 0.000 0.205 109 D C -0.464 175.870 176.300 0.057 0.000 0.962 109 D CA 1.406 55.412 54.000 0.009 0.000 0.860 109 D CB 0.325 41.182 40.800 0.094 0.000 0.955 109 D HN 0.432 nan 8.370 nan 0.000 0.505 110 Y N -1.384 118.860 120.300 -0.094 0.000 2.597 110 Y HA 0.498 5.038 4.550 -0.017 0.000 0.340 110 Y C -0.834 174.980 175.900 -0.144 0.000 1.097 110 Y CA -1.751 56.272 58.100 -0.127 0.000 1.037 110 Y CB 0.834 39.217 38.460 -0.129 0.000 1.305 110 Y HN -0.241 nan 8.280 nan 0.000 0.463 111 V N -1.037 118.793 119.914 -0.141 0.000 2.850 111 V HA 0.457 4.566 4.120 -0.019 0.000 0.315 111 V C 0.119 176.146 176.094 -0.113 0.000 1.064 111 V CA -0.539 61.633 62.300 -0.213 0.000 0.979 111 V CB 1.973 33.708 31.823 -0.147 0.000 1.039 111 V HN 0.995 nan 8.190 nan 0.000 0.452 112 D N 0.672 120.876 120.400 -0.326 0.000 2.183 112 D HA 0.086 4.715 4.640 -0.019 0.000 0.203 112 D C 0.064 176.068 176.300 -0.493 0.000 0.969 112 D CA 1.441 55.085 54.000 -0.593 0.000 0.842 112 D CB 0.652 40.602 40.800 -1.416 0.000 0.957 112 D HN 0.397 nan 8.370 nan 0.000 0.484 113 L N -0.095 120.970 121.223 -0.262 0.000 2.493 113 L HA 0.340 4.668 4.340 -0.019 0.000 0.265 113 L C -2.069 174.883 176.870 0.135 0.000 0.954 113 L CA -0.947 53.892 54.840 -0.001 0.000 0.844 113 L CB 2.138 44.304 42.059 0.178 0.000 1.302 113 L HN -0.218 nan 8.230 nan 0.000 0.405 114 Y N 5.771 126.061 120.300 -0.016 0.000 2.373 114 Y HA 0.767 5.303 4.550 -0.024 0.000 0.336 114 Y C -0.613 175.300 175.900 0.022 0.000 0.979 114 Y CA -1.091 57.006 58.100 -0.004 0.000 1.080 114 Y CB 1.362 39.803 38.460 -0.030 0.000 1.190 114 Y HN 0.661 nan 8.280 nan 0.000 0.446 118 Y N -0.461 120.109 120.300 0.450 0.000 2.655 118 Y HA 0.325 4.865 4.550 -0.016 0.000 0.336 118 Y C -2.077 173.952 175.900 0.215 0.000 1.154 118 Y CA -1.652 56.585 58.100 0.228 0.000 1.055 118 Y CB 1.558 40.009 38.460 -0.015 0.000 1.295 118 Y HN -0.124 nan 8.280 nan 0.000 0.465 119 P HA 0.085 nan 4.420 nan 0.000 0.255 119 P C -0.490 176.816 177.300 0.009 0.000 1.248 119 P CA 0.605 63.478 63.100 -0.377 0.000 0.807 119 P CB 0.747 31.727 31.700 -1.200 0.000 1.150 120 V N 3.462 123.372 119.914 -0.008 0.000 2.370 120 V HA 0.311 4.419 4.120 -0.019 0.000 0.283 120 V C -2.044 173.914 176.094 -0.227 0.000 1.023 120 V CA -2.016 60.110 62.300 -0.291 0.000 0.857 120 V CB 1.542 33.041 31.823 -0.540 0.000 0.985 120 V HN 0.002 nan 8.190 nan 0.000 0.443 125 G N 0.985 109.815 108.800 0.050 0.000 2.368 125 G HA2 0.348 4.297 3.960 -0.019 0.000 0.302 125 G HA3 0.348 4.297 3.960 -0.019 0.000 0.302 125 G C -0.706 174.252 174.900 0.097 0.000 1.329 125 G CA -0.077 45.063 45.100 0.066 0.000 0.935 125 G HN 0.572 nan 8.290 nan 0.000 0.590 126 D N -0.184 120.271 120.400 0.092 0.000 2.178 126 D HA -0.051 4.577 4.640 -0.019 0.000 0.202 126 D C 1.206 177.571 176.300 0.109 0.000 0.974 126 D CA 0.812 54.875 54.000 0.104 0.000 0.841 126 D CB 0.028 40.871 40.800 0.072 0.000 0.953 126 D HN 0.310 nan 8.370 nan 0.000 0.478 127 N N 1.695 120.454 118.700 0.098 0.000 2.452 127 N HA -0.062 4.666 4.740 -0.019 0.000 0.266 127 N C 0.216 175.799 175.510 0.121 0.000 1.175 127 N CA 0.104 53.219 53.050 0.109 0.000 0.945 127 N CB 0.920 39.470 38.487 0.105 0.000 1.063 127 N HN -0.165 nan 8.380 nan 0.000 0.472 128 D N 2.339 122.802 120.400 0.105 0.000 2.269 128 D HA -0.059 4.569 4.640 -0.019 0.000 0.208 128 D C -0.221 175.919 176.300 -0.268 0.000 0.963 128 D CA 1.174 55.160 54.000 -0.023 0.000 0.864 128 D CB 0.025 40.648 40.800 -0.295 0.000 0.936 128 D HN 0.481 nan 8.370 nan 0.000 0.505 129 F N 1.125 121.191 119.950 0.195 0.000 2.584 129 F HA 0.263 4.778 4.527 -0.019 0.000 0.328 129 F C -2.157 173.709 175.800 0.110 0.000 1.407 129 F CA -2.100 55.992 58.000 0.154 0.000 1.145 129 F CB 1.145 40.191 39.000 0.077 0.000 1.440 129 F HN -0.271 nan 8.300 nan 0.000 0.580 130 P HA 0.230 nan 4.420 nan 0.000 0.271 130 P C -0.604 176.779 177.300 0.138 0.000 1.216 130 P CA 0.181 63.360 63.100 0.131 0.000 0.771 130 P CB 1.919 33.669 31.700 0.083 0.000 0.864 131 V N 0.007 119.989 119.914 0.112 0.000 3.114 131 V HA 0.573 4.681 4.120 -0.019 0.000 0.308 131 V C -0.169 175.967 176.094 0.069 0.000 1.168 131 V CA -1.270 61.090 62.300 0.099 0.000 1.015 131 V CB 1.766 33.648 31.823 0.099 0.000 1.050 131 V HN 0.618 nan 8.190 nan 0.000 0.433 132 N N 0.718 119.454 118.700 0.060 0.000 2.366 132 N HA 0.194 4.923 4.740 -0.019 0.000 0.277 132 N C 0.788 176.321 175.510 0.039 0.000 1.275 132 N CA 0.336 53.412 53.050 0.044 0.000 0.964 132 N CB 0.281 38.791 38.487 0.038 0.000 1.167 132 N HN 0.606 nan 8.380 nan 0.000 0.568 133 E N -2.082 118.136 120.200 0.030 0.000 2.153 133 E HA -0.168 4.171 4.350 -0.019 0.000 0.194 133 E C 2.065 178.679 176.600 0.023 0.000 0.988 133 E CA 1.899 58.314 56.400 0.024 0.000 0.811 133 E CB -1.184 28.527 29.700 0.019 0.000 0.746 133 E HN 0.783 nan 8.360 nan 0.000 0.466 134 Q N -0.151 119.663 119.800 0.025 0.000 2.482 134 Q HA 0.388 4.717 4.340 -0.019 0.000 0.209 134 Q C 1.346 177.364 176.000 0.029 0.000 0.961 134 Q CA 1.071 56.889 55.803 0.024 0.000 0.945 134 Q CB -0.612 28.139 28.738 0.023 0.000 1.012 134 Q HN 0.728 nan 8.270 nan 0.000 0.515 138 L N 3.772 125.053 121.223 0.096 0.000 2.282 138 L HA 0.465 4.793 4.340 -0.019 0.000 0.287 138 L C -0.224 176.671 176.870 0.042 0.000 1.075 138 L CA -0.272 54.605 54.840 0.062 0.000 0.839 138 L CB 0.067 42.158 42.059 0.054 0.000 1.219 138 L HN 0.466 nan 8.230 nan 0.000 0.434 139 L N 1.930 123.180 121.223 0.046 0.000 2.472 139 L HA 0.586 4.915 4.340 -0.019 0.000 0.256 139 L C -0.308 176.587 176.870 0.042 0.000 1.111 139 L CA -0.549 54.309 54.840 0.030 0.000 0.800 139 L CB 0.977 43.087 42.059 0.085 0.000 1.286 139 L HN 0.449 nan 8.230 nan 0.000 0.479 140 D N -1.704 118.728 120.400 0.053 0.000 2.559 140 D HA 0.389 5.017 4.640 -0.019 0.000 0.250 140 D C -1.474 174.921 176.300 0.159 0.000 1.135 140 D CA -0.272 53.767 54.000 0.065 0.000 0.955 140 D CB 2.447 43.254 40.800 0.011 0.000 1.442 140 D HN 0.343 nan 8.370 nan 0.000 0.471 141 T N 0.778 115.396 114.554 0.108 0.000 2.842 141 T HA 0.583 4.921 4.350 -0.019 0.000 0.308 141 T C -1.013 173.733 174.700 0.076 0.000 1.041 141 T CA -0.443 61.719 62.100 0.103 0.000 0.964 141 T CB 0.628 69.510 68.868 0.022 0.000 0.972 141 T HN 0.175 nan 8.240 nan 0.000 0.460 142 V N 3.110 123.084 119.914 0.099 0.000 2.653 142 V HA 0.277 4.386 4.120 -0.019 0.000 0.298 142 V C -0.523 175.602 176.094 0.052 0.000 1.097 142 V CA -1.199 61.150 62.300 0.082 0.000 0.908 142 V CB 2.064 33.972 31.823 0.141 0.000 1.024 142 V HN 0.761 nan 8.190 nan 0.000 0.435 143 D N 3.719 124.105 120.400 -0.023 0.000 2.434 143 D HA 0.040 4.669 4.640 -0.019 0.000 0.252 143 D C 1.109 177.369 176.300 -0.067 0.000 1.185 143 D CA -0.137 53.777 54.000 -0.144 0.000 0.886 143 D CB 0.916 41.631 40.800 -0.141 0.000 1.148 143 D HN 0.476 nan 8.370 nan 0.000 0.483 144 F N 2.007 121.984 119.950 0.045 0.000 2.333 144 F HA -0.081 4.435 4.527 -0.019 0.000 0.300 144 F C 2.043 177.911 175.800 0.113 0.000 1.083 144 F CA -0.221 57.812 58.000 0.054 0.000 1.395 144 F CB -1.393 37.658 39.000 0.085 0.000 1.056 144 F HN 0.295 nan 8.300 nan 0.000 0.529 145 C N 1.156 120.574 119.300 0.196 0.000 2.435 145 C HA -0.139 4.310 4.460 -0.019 0.000 0.279 145 C C 2.447 177.557 174.990 0.200 0.000 1.321 145 C CA 1.018 60.175 59.018 0.233 0.000 1.752 145 C CB -1.034 26.759 27.740 0.089 0.000 1.959 145 C HN 0.488 nan 8.230 nan 0.000 0.500 146 D N 0.557 121.023 120.400 0.110 0.000 2.123 146 D HA -0.074 4.554 4.640 -0.019 0.000 0.200 146 D C 2.201 178.559 176.300 0.098 0.000 0.976 146 D CA 1.455 55.506 54.000 0.085 0.000 0.831 146 D CB -0.651 40.178 40.800 0.049 0.000 0.974 146 D HN 0.414 nan 8.370 nan 0.000 0.469 147 T N 0.463 115.083 114.554 0.110 0.000 2.708 147 T HA -0.173 4.166 4.350 -0.019 0.000 0.266 147 T C 1.671 176.421 174.700 0.084 0.000 1.037 147 T CA 0.752 62.889 62.100 0.061 0.000 1.146 147 T CB -0.359 68.476 68.868 -0.055 0.000 0.865 147 T HN 0.360 nan 8.240 nan 0.000 0.435 148 W N 2.363 123.665 121.300 0.004 0.000 2.338 148 W HA -0.164 4.472 4.660 -0.041 0.000 0.304 148 W C 2.258 178.795 176.519 0.031 0.000 1.212 148 W CA 1.545 58.897 57.345 0.011 0.000 1.264 148 W CB -0.173 29.316 29.460 0.047 0.000 1.142 148 W HN 0.240 nan 8.180 nan 0.000 0.512 149 E N 0.761 120.996 120.200 0.059 0.000 2.118 149 E HA -0.231 4.107 4.350 -0.019 0.000 0.195 149 E C 1.991 178.530 176.600 -0.102 0.000 0.992 149 E CA 1.247 57.628 56.400 -0.031 0.000 0.804 149 E CB -0.173 29.551 29.700 0.039 0.000 0.741 149 E HN 0.178 nan 8.360 nan 0.000 0.458 150 R N 0.158 120.616 120.500 -0.070 0.000 2.115 150 R HA 0.004 4.332 4.340 -0.019 0.000 0.226 150 R C 2.636 178.873 176.300 -0.106 0.000 1.100 150 R CA 0.401 56.466 56.100 -0.057 0.000 0.980 150 R CB -0.874 29.422 30.300 -0.006 0.000 0.875 150 R HN 0.295 nan 8.270 nan 0.000 0.445 151 L N 0.805 121.898 121.223 -0.216 0.000 2.083 151 L HA -0.171 4.157 4.340 -0.019 0.000 0.209 151 L C 2.221 178.901 176.870 -0.317 0.000 1.083 151 L CA 1.449 56.117 54.840 -0.288 0.000 0.752 151 L CB -0.460 41.279 42.059 -0.533 0.000 0.899 151 L HN 0.212 nan 8.230 nan 0.000 0.433 152 E N 0.125 120.086 120.200 -0.398 0.000 2.085 152 E HA -0.244 4.095 4.350 -0.019 0.000 0.194 152 E C 2.077 178.684 176.600 0.011 0.000 0.994 152 E CA 1.326 57.658 56.400 -0.114 0.000 0.801 152 E CB -0.100 29.534 29.700 -0.112 0.000 0.743 152 E HN 0.552 nan 8.360 nan 0.000 0.453 153 E N 0.350 120.525 120.200 -0.041 0.000 2.110 153 E HA -0.116 4.223 4.350 -0.019 0.000 0.193 153 E C 1.142 177.731 176.600 -0.018 0.000 0.988 153 E CA 0.296 56.690 56.400 -0.011 0.000 0.804 153 E CB -0.081 29.608 29.700 -0.018 0.000 0.745 153 E HN 0.194 nan 8.360 nan 0.000 0.458 157 A N 0.727 123.536 122.820 -0.019 0.000 2.208 157 A HA 0.484 4.793 4.320 -0.019 0.000 0.209 157 A C 1.755 179.316 177.584 -0.038 0.000 1.161 157 A CA 1.713 53.735 52.037 -0.025 0.000 0.782 157 A CB -0.326 18.659 19.000 -0.025 0.000 0.816 157 A HN 0.537 nan 8.150 nan 0.000 0.477 158 G N -1.125 107.642 108.800 -0.054 0.000 2.143 158 G HA2 -0.260 3.688 3.960 -0.019 0.000 0.248 158 G HA3 -0.260 3.688 3.960 -0.019 0.000 0.248 158 G C 0.694 175.561 174.900 -0.055 0.000 0.991 158 G CA 0.506 45.563 45.100 -0.072 0.000 0.689 158 G HN 0.462 nan 8.290 nan 0.000 0.522 159 L N -0.592 120.600 121.223 -0.052 0.000 2.418 159 L HA 0.348 4.676 4.340 -0.019 0.000 0.218 159 L C 1.547 178.387 176.870 -0.050 0.000 1.125 159 L CA 1.145 55.956 54.840 -0.049 0.000 0.835 159 L CB -0.104 41.899 42.059 -0.093 0.000 0.953 159 L HN 0.578 nan 8.230 nan 0.000 0.454 163 I N -0.815 119.796 120.570 0.068 0.000 2.689 163 I HA 1.056 5.214 4.170 -0.019 0.000 0.299 163 I C 0.156 176.447 176.117 0.290 0.000 1.059 163 I CA -0.717 60.641 61.300 0.097 0.000 1.055 163 I CB 1.917 39.835 38.000 -0.138 0.000 1.243 163 I HN 0.819 nan 8.210 nan 0.000 0.425 164 G N 3.045 112.025 108.800 0.299 0.000 2.634 164 G HA2 0.671 4.620 3.960 -0.019 0.000 0.309 164 G HA3 0.671 4.620 3.960 -0.019 0.000 0.309 164 G C -1.211 173.736 174.900 0.079 0.000 1.299 164 G CA -0.130 45.105 45.100 0.225 0.000 0.798 164 G HN 1.150 nan 8.290 nan 0.000 0.490 165 V N -3.063 116.752 119.914 -0.165 0.000 3.141 165 V HA 0.960 5.068 4.120 -0.019 0.000 0.312 165 V C -0.451 175.539 176.094 -0.173 0.000 1.157 165 V CA -0.542 61.540 62.300 -0.363 0.000 1.041 165 V CB 1.446 32.558 31.823 -1.185 0.000 1.071 165 V HN 1.422 nan 8.190 nan 0.000 0.441 166 S N 1.267 116.934 115.700 -0.056 0.000 2.548 166 S HA 0.568 5.026 4.470 -0.019 0.000 0.276 166 S C -0.180 174.546 174.600 0.209 0.000 1.129 166 S CA -0.062 58.185 58.200 0.078 0.000 0.931 166 S CB 0.886 64.098 63.200 0.019 0.000 1.068 166 S HN 1.303 nan 8.310 nan 0.000 0.480 167 N N 1.220 120.060 118.700 0.233 0.000 2.747 167 N HA -0.145 4.583 4.740 -0.019 0.000 0.249 167 N C -1.142 174.491 175.510 0.205 0.000 1.107 167 N CA 0.831 54.039 53.050 0.264 0.000 0.707 167 N CB -1.528 37.034 38.487 0.125 0.000 1.054 167 N HN 0.446 nan 8.380 nan 0.000 0.555 168 F N 1.544 121.455 119.950 -0.065 0.000 2.379 168 F HA 0.314 4.835 4.527 -0.010 0.000 0.332 168 F C 1.442 177.191 175.800 -0.085 0.000 1.096 168 F CA -1.047 56.858 58.000 -0.159 0.000 1.105 168 F CB 0.721 39.569 39.000 -0.253 0.000 1.189 168 F HN 0.094 nan 8.300 nan 0.000 0.515 169 N N 0.881 119.561 118.700 -0.034 0.000 2.447 169 N HA 0.074 4.803 4.740 -0.019 0.000 0.271 169 N C 1.014 176.463 175.510 -0.101 0.000 1.226 169 N CA -0.268 52.764 53.050 -0.031 0.000 0.980 169 N CB -0.031 38.404 38.487 -0.086 0.000 1.206 169 N HN 0.660 nan 8.380 nan 0.000 0.558 170 H N -0.469 118.402 119.070 -0.331 0.000 2.423 170 H HA -0.032 4.512 4.556 -0.021 0.000 0.297 170 H C 1.556 176.584 175.328 -0.500 0.000 1.075 170 H CA 1.342 57.010 56.048 -0.633 0.000 1.342 170 H CB -0.024 29.133 29.762 -1.009 0.000 1.395 170 H HN 0.744 nan 8.280 nan 0.000 0.530 171 R N 0.983 120.916 120.500 -0.946 0.000 2.081 171 R HA -0.137 4.192 4.340 -0.019 0.000 0.235 171 R C 2.288 178.439 176.300 -0.248 0.000 1.131 171 R CA 1.724 57.455 56.100 -0.616 0.000 0.960 171 R CB -0.013 30.013 30.300 -0.458 0.000 0.856 171 R HN 0.477 nan 8.270 nan 0.000 0.436 172 Q N 0.351 120.048 119.800 -0.172 0.000 2.079 172 Q HA -0.114 4.215 4.340 -0.019 0.000 0.200 172 Q C 2.329 178.359 176.000 0.050 0.000 0.974 172 Q CA 1.562 57.350 55.803 -0.024 0.000 0.840 172 Q CB -0.087 28.439 28.738 -0.354 0.000 0.898 172 Q HN 0.365 nan 8.270 nan 0.000 0.430 173 L N 0.769 122.006 121.223 0.024 0.000 2.012 173 L HA -0.216 4.112 4.340 -0.019 0.000 0.210 173 L C 2.428 179.333 176.870 0.058 0.000 1.073 173 L CA 0.963 55.824 54.840 0.035 0.000 0.748 173 L CB -0.462 41.683 42.059 0.143 0.000 0.891 173 L HN 0.223 nan 8.230 nan 0.000 0.431 174 E N -0.112 120.108 120.200 0.033 0.000 2.085 174 E HA -0.238 4.101 4.350 -0.019 0.000 0.194 174 E C 2.281 178.911 176.600 0.049 0.000 0.994 174 E CA 0.918 57.358 56.400 0.065 0.000 0.801 174 E CB -0.251 29.440 29.700 -0.016 0.000 0.743 174 E HN 0.285 nan 8.360 nan 0.000 0.453 175 R N 0.789 121.330 120.500 0.068 0.000 2.081 175 R HA -0.068 4.260 4.340 -0.019 0.000 0.235 175 R C 2.421 178.787 176.300 0.111 0.000 1.131 175 R CA 0.740 56.901 56.100 0.103 0.000 0.960 175 R CB -0.517 29.884 30.300 0.169 0.000 0.856 175 R HN 0.223 nan 8.270 nan 0.000 0.436 176 I N 0.823 121.465 120.570 0.119 0.000 2.179 176 I HA -0.314 3.845 4.170 -0.019 0.000 0.242 176 I C 2.307 178.389 176.117 -0.058 0.000 1.088 176 I CA 1.171 62.454 61.300 -0.028 0.000 1.357 176 I CB -0.265 37.553 38.000 -0.303 0.000 1.051 176 I HN 0.149 nan 8.210 nan 0.000 0.409 177 L N 0.092 121.292 121.223 -0.039 0.000 2.201 177 L HA -0.131 4.198 4.340 -0.019 0.000 0.212 177 L C 0.942 177.820 176.870 0.013 0.000 1.105 177 L CA 0.743 55.574 54.840 -0.015 0.000 0.775 177 L CB -0.575 41.495 42.059 0.019 0.000 0.913 177 L HN 0.342 nan 8.230 nan 0.000 0.440 181 G N 0.292 109.096 108.800 0.006 0.000 2.175 181 G HA2 -0.209 3.739 3.960 -0.019 0.000 0.244 181 G HA3 -0.209 3.739 3.960 -0.019 0.000 0.244 181 G C 0.156 175.057 174.900 0.002 0.000 0.982 181 G CA 0.130 45.230 45.100 0.000 0.000 0.641 181 G HN 0.713 nan 8.290 nan 0.000 0.527 187 V N -1.222 118.767 119.914 0.125 0.000 3.052 187 V HA 0.226 4.335 4.120 -0.019 0.000 0.254 187 V C 0.833 176.958 176.094 0.052 0.000 1.100 187 V CA 1.325 63.679 62.300 0.091 0.000 1.112 187 V CB -0.769 31.128 31.823 0.123 0.000 0.738 187 V HN 0.935 nan 8.190 nan 0.000 0.469 188 C N -0.668 118.653 119.300 0.035 0.000 3.239 188 C HA 0.784 5.233 4.460 -0.019 0.000 0.317 188 C C -0.950 174.026 174.990 -0.022 0.000 1.310 188 C CA -0.755 58.277 59.018 0.022 0.000 1.371 188 C CB 1.077 28.851 27.740 0.055 0.000 1.714 188 C HN 0.378 nan 8.230 nan 0.000 0.473 189 N N 1.385 120.086 118.700 0.001 0.000 2.531 189 N HA 0.299 5.028 4.740 -0.019 0.000 0.268 189 N C -1.095 174.450 175.510 0.058 0.000 1.023 189 N CA 0.089 53.140 53.050 0.000 0.000 0.896 189 N CB 1.555 40.058 38.487 0.027 0.000 1.233 189 N HN 0.936 nan 8.380 nan 0.000 0.512 190 Q N 3.177 123.027 119.800 0.083 0.000 2.307 190 Q HA 0.475 4.803 4.340 -0.019 0.000 0.259 190 Q C -0.677 175.450 176.000 0.211 0.000 0.998 190 Q CA -0.478 55.417 55.803 0.154 0.000 0.923 190 Q CB 0.559 29.404 28.738 0.178 0.000 1.196 190 Q HN 0.471 nan 8.270 nan 0.000 0.416 191 V N 0.425 120.395 119.914 0.094 0.000 3.130 191 V HA 0.502 4.611 4.120 -0.019 0.000 0.310 191 V C -0.564 175.121 176.094 -0.681 0.000 1.158 191 V CA -1.253 60.996 62.300 -0.086 0.000 1.029 191 V CB 1.728 33.535 31.823 -0.027 0.000 1.057 191 V HN 0.867 nan 8.190 nan 0.000 0.436 192 E N 0.380 119.910 120.200 -1.118 0.000 2.415 192 E HA 0.364 4.702 4.350 -0.019 0.000 0.263 192 E C -0.943 175.378 176.600 -0.465 0.000 0.995 192 E CA 0.072 55.861 56.400 -1.018 0.000 0.915 192 E CB 0.697 30.062 29.700 -0.559 0.000 0.951 192 E HN 0.983 nan 8.360 nan 0.000 0.449 193 C N 5.421 124.534 119.300 -0.312 0.000 3.046 193 C HA 0.602 5.050 4.460 -0.019 0.000 0.388 193 C C -1.735 173.179 174.990 -0.126 0.000 1.041 193 C CA -0.347 58.506 59.018 -0.276 0.000 1.241 193 C CB 0.214 27.867 27.740 -0.145 0.000 1.638 193 C HN 1.080 nan 8.230 nan 0.000 0.539 194 H N 1.759 120.872 119.070 0.071 0.000 2.876 194 H HA 0.394 4.939 4.556 -0.019 0.000 0.284 194 H C 0.072 175.449 175.328 0.081 0.000 1.445 194 H CA -0.766 55.331 56.048 0.082 0.000 1.141 194 H CB 0.011 29.811 29.762 0.063 0.000 1.816 194 H HN 0.321 nan 8.280 nan 0.000 0.511 195 L N -0.823 120.492 121.223 0.153 0.000 2.127 195 L HA -0.157 4.171 4.340 -0.019 0.000 0.211 195 L C 1.139 178.108 176.870 0.167 0.000 1.089 195 L CA 1.483 56.287 54.840 -0.060 0.000 0.757 195 L CB -0.427 41.456 42.059 -0.293 0.000 0.899 195 L HN 0.546 nan 8.230 nan 0.000 0.434 196 Y N -1.273 119.257 120.300 0.383 0.000 2.511 196 Y HA 0.230 4.769 4.550 -0.019 0.000 0.279 196 Y C 0.596 176.598 175.900 0.170 0.000 1.157 196 Y CA -0.436 57.832 58.100 0.279 0.000 1.300 196 Y CB 0.236 38.883 38.460 0.312 0.000 1.052 196 Y HN 0.032 nan 8.280 nan 0.000 0.529 197 L N 1.483 122.737 121.223 0.051 0.000 2.448 197 L HA 0.305 4.633 4.340 -0.019 0.000 0.257 197 L C 0.366 177.116 176.870 -0.200 0.000 1.504 197 L CA -0.212 54.523 54.840 -0.175 0.000 0.852 197 L CB 0.013 41.846 42.059 -0.376 0.000 1.051 197 L HN 0.037 nan 8.230 nan 0.000 0.518 198 N N 0.244 118.927 118.700 -0.028 0.000 2.467 198 N HA -0.054 4.675 4.740 -0.019 0.000 0.184 198 N C 0.192 175.701 175.510 -0.001 0.000 1.106 198 N CA 0.368 53.447 53.050 0.048 0.000 0.892 198 N CB -0.017 38.589 38.487 0.197 0.000 0.969 198 N HN 0.516 nan 8.380 nan 0.000 0.454 199 Q N -0.483 119.293 119.800 -0.041 0.000 2.481 199 Q HA -0.235 4.093 4.340 -0.019 0.000 0.272 199 Q C -0.373 175.602 176.000 -0.041 0.000 1.157 199 Q CA 0.898 56.675 55.803 -0.042 0.000 0.935 199 Q CB -1.862 26.847 28.738 -0.049 0.000 1.338 199 Q HN 0.844 nan 8.270 nan 0.000 0.494 203 L N 1.180 122.426 121.223 0.039 0.000 2.012 203 L HA -0.131 4.198 4.340 -0.019 0.000 0.210 203 L C 1.984 178.860 176.870 0.011 0.000 1.073 203 L CA 2.855 57.705 54.840 0.017 0.000 0.748 203 L CB -0.689 41.354 42.059 -0.027 0.000 0.891 203 L HN 0.577 nan 8.230 nan 0.000 0.431 204 D N -1.946 118.444 120.400 -0.016 0.000 2.104 204 D HA -0.335 4.294 4.640 -0.019 0.000 0.194 204 D C 2.165 178.472 176.300 0.012 0.000 0.994 204 D CA 1.841 55.825 54.000 -0.027 0.000 0.830 204 D CB -0.397 40.363 40.800 -0.066 0.000 0.959 204 D HN 0.527 nan 8.370 nan 0.000 0.452 205 Y N 0.451 120.739 120.300 -0.020 0.000 2.097 205 Y HA -0.255 4.286 4.550 -0.014 0.000 0.282 205 Y C 2.394 178.323 175.900 0.048 0.000 1.152 205 Y CA 1.838 59.971 58.100 0.055 0.000 1.136 205 Y CB -0.673 37.889 38.460 0.169 0.000 0.975 205 Y HN 0.151 nan 8.280 nan 0.000 0.498 206 C N 0.838 120.161 119.300 0.038 0.000 2.429 206 C HA -0.185 4.264 4.460 -0.019 0.000 0.277 206 C C 2.550 177.466 174.990 -0.124 0.000 1.262 206 C CA 1.511 60.502 59.018 -0.044 0.000 1.733 206 C CB -1.117 26.666 27.740 0.073 0.000 2.010 206 C HN 0.638 nan 8.230 nan 0.000 0.483 207 E N 1.111 121.262 120.200 -0.082 0.000 2.085 207 E HA -0.149 4.190 4.350 -0.019 0.000 0.194 207 E C 1.435 177.967 176.600 -0.114 0.000 0.994 207 E CA 1.346 57.698 56.400 -0.080 0.000 0.801 207 E CB -0.165 29.499 29.700 -0.059 0.000 0.743 207 E HN 0.768 nan 8.360 nan 0.000 0.453 211 I N 1.127 121.668 120.570 -0.048 0.000 2.354 211 I HA 0.285 4.443 4.170 -0.019 0.000 0.292 211 I C 0.401 176.514 176.117 -0.007 0.000 0.989 211 I CA -0.999 60.288 61.300 -0.021 0.000 1.188 211 I CB 2.246 40.232 38.000 -0.024 0.000 1.342 211 I HN -0.330 nan 8.210 nan 0.000 0.457 212 V N 7.098 127.016 119.914 0.007 0.000 2.530 212 V HA 0.171 4.279 4.120 -0.019 0.000 0.282 212 V C 0.146 176.254 176.094 0.024 0.000 1.048 212 V CA -0.438 61.869 62.300 0.012 0.000 0.997 212 V CB 1.514 33.345 31.823 0.014 0.000 0.987 212 V HN 0.486 nan 8.190 nan 0.000 0.477 213 L N 6.182 127.419 121.223 0.023 0.000 2.281 213 L HA 0.476 4.805 4.340 -0.019 0.000 0.285 213 L C -0.511 176.383 176.870 0.041 0.000 1.074 213 L CA -0.153 54.706 54.840 0.032 0.000 0.817 213 L CB 1.226 43.296 42.059 0.019 0.000 1.168 213 L HN 0.449 nan 8.230 nan 0.000 0.434 214 V N 5.180 125.133 119.914 0.066 0.000 2.398 214 V HA 0.540 4.648 4.120 -0.019 0.000 0.286 214 V C 0.348 176.500 176.094 0.095 0.000 1.026 214 V CA -0.557 61.803 62.300 0.100 0.000 0.868 214 V CB 1.349 33.259 31.823 0.145 0.000 0.982 214 V HN 0.862 nan 8.190 nan 0.000 0.443 215 A N 5.701 128.569 122.820 0.080 0.000 2.249 215 A HA 0.747 5.056 4.320 -0.019 0.000 0.314 215 A C -0.646 177.014 177.584 0.126 0.000 1.290 215 A CA -0.453 51.607 52.037 0.039 0.000 0.893 215 A CB 0.178 19.193 19.000 0.025 0.000 1.165 215 A HN 0.930 nan 8.150 nan 0.000 0.530 216 Y N 0.330 120.683 120.300 0.087 0.000 2.488 216 Y HA 0.618 5.155 4.550 -0.021 0.000 0.325 216 Y C 0.997 176.973 175.900 0.125 0.000 1.204 216 Y CA -1.050 57.105 58.100 0.091 0.000 1.229 216 Y CB 0.782 39.304 38.460 0.104 0.000 1.274 216 Y HN 1.413 nan 8.280 nan 0.000 0.493 217 G N 0.054 109.062 108.800 0.346 0.000 2.179 217 G HA2 -0.281 3.667 3.960 -0.019 0.000 0.257 217 G HA3 -0.281 3.667 3.960 -0.019 0.000 0.257 217 G C 0.943 175.930 174.900 0.144 0.000 1.010 217 G CA 0.568 45.791 45.100 0.205 0.000 0.736 217 G HN 1.559 nan 8.290 nan 0.000 0.513 218 A N -0.788 122.104 122.820 0.120 0.000 2.024 218 A HA 0.240 4.548 4.320 -0.019 0.000 0.220 218 A C 2.095 179.707 177.584 0.047 0.000 1.164 218 A CA 1.673 53.778 52.037 0.112 0.000 0.643 218 A CB -0.131 18.917 19.000 0.080 0.000 0.806 218 A HN 0.955 nan 8.150 nan 0.000 0.451 219 L N -1.684 119.518 121.223 -0.035 0.000 2.769 219 L HA 0.337 4.665 4.340 -0.019 0.000 0.240 219 L C 1.341 178.078 176.870 -0.222 0.000 1.163 219 L CA 0.373 55.154 54.840 -0.100 0.000 0.962 219 L CB 0.056 42.071 42.059 -0.074 0.000 1.258 219 L HN 0.516 nan 8.230 nan 0.000 0.513 220 G N 0.770 109.361 108.800 -0.349 0.000 2.141 220 G HA2 -0.295 3.653 3.960 -0.019 0.000 0.231 220 G HA3 -0.295 3.653 3.960 -0.019 0.000 0.231 220 G C 0.348 174.734 174.900 -0.857 0.000 0.984 220 G CA 0.549 45.205 45.100 -0.741 0.000 0.660 220 G HN 0.650 nan 8.290 nan 0.000 0.525 221 T N -3.955 110.326 114.554 -0.454 0.000 0.541 221 T HA -0.231 4.108 4.350 -0.019 0.000 0.774 221 T C 0.693 175.211 174.700 -0.304 0.000 0.992 221 T CA 1.531 63.420 62.100 -0.352 0.000 4.077 221 T CB -0.894 67.679 68.868 -0.491 0.000 2.303 221 T HN 1.120 nan 8.240 nan 0.000 0.398 222 Q N 0.928 120.601 119.800 -0.212 0.000 2.482 222 Q HA 0.191 4.519 4.340 -0.019 0.000 0.209 222 Q C 1.256 177.145 176.000 -0.186 0.000 0.961 222 Q CA 0.621 56.380 55.803 -0.074 0.000 0.945 222 Q CB -0.125 28.762 28.738 0.248 0.000 1.012 222 Q HN 0.676 nan 8.270 nan 0.000 0.515 223 R N -0.605 119.610 120.500 -0.475 0.000 3.656 223 R HA -0.186 4.142 4.340 -0.019 0.000 0.297 223 R C -0.747 175.441 176.300 -0.186 0.000 1.166 223 R CA 0.410 56.323 56.100 -0.312 0.000 0.799 223 R CB -2.872 27.345 30.300 -0.137 0.000 1.285 223 R HN 0.372 nan 8.270 nan 0.000 0.477 227 W N 1.392 122.808 121.300 0.195 0.000 2.942 227 W HA 0.452 5.103 4.660 -0.016 0.000 0.260 227 W C 0.460 177.081 176.519 0.171 0.000 1.101 227 W CA -0.030 57.438 57.345 0.203 0.000 1.436 227 W CB 1.200 30.829 29.460 0.282 0.000 0.883 227 W HN -0.225 nan 8.180 nan 0.000 0.646 228 V N 2.281 122.370 119.914 0.291 0.000 2.384 228 V HA 0.122 4.230 4.120 -0.019 0.000 0.287 228 V C -0.196 176.000 176.094 0.171 0.000 1.020 228 V CA -0.799 61.623 62.300 0.203 0.000 0.850 228 V CB 1.093 32.932 31.823 0.027 0.000 0.987 228 V HN -0.129 nan 8.190 nan 0.000 0.436 229 D N 4.111 124.633 120.400 0.203 0.000 2.472 229 D HA -0.048 4.580 4.640 -0.019 0.000 0.248 229 D C 1.410 177.797 176.300 0.146 0.000 1.174 229 D CA 0.269 54.367 54.000 0.163 0.000 0.883 229 D CB 1.186 42.095 40.800 0.182 0.000 1.149 229 D HN 0.768 nan 8.370 nan 0.000 0.488 230 Q N 3.008 122.865 119.800 0.095 0.000 2.364 230 Q HA -0.155 4.173 4.340 -0.019 0.000 0.209 230 Q C 0.412 176.453 176.000 0.068 0.000 0.977 230 Q CA 0.992 56.838 55.803 0.072 0.000 0.885 230 Q CB -0.041 28.724 28.738 0.046 0.000 0.941 230 Q HN 0.298 nan 8.270 nan 0.000 0.464 231 N N 0.622 119.366 118.700 0.074 0.000 2.398 231 N HA 0.077 4.805 4.740 -0.019 0.000 0.188 231 N C -0.429 175.105 175.510 0.040 0.000 1.122 231 N CA 0.187 53.267 53.050 0.050 0.000 0.866 231 N CB 0.403 38.915 38.487 0.042 0.000 0.970 231 N HN 0.125 nan 8.380 nan 0.000 0.462 232 S N 2.648 118.407 115.700 0.098 0.000 2.568 232 S HA 0.112 4.570 4.470 -0.019 0.000 0.282 232 S C -2.037 172.527 174.600 -0.062 0.000 1.338 232 S CA -0.728 57.495 58.200 0.037 0.000 1.045 232 S CB 0.522 63.924 63.200 0.336 0.000 0.873 232 S HN 0.227 nan 8.310 nan 0.000 0.516 233 P HA 0.095 nan 4.420 nan 0.000 0.269 233 P C -0.928 176.446 177.300 0.124 0.000 1.215 233 P CA -0.298 62.725 63.100 -0.129 0.000 0.780 233 P CB 0.334 31.842 31.700 -0.319 0.000 0.898 234 V N 4.723 124.700 119.914 0.105 0.000 2.339 234 V HA 0.035 4.144 4.120 -0.019 0.000 0.261 234 V C 2.021 178.160 176.094 0.076 0.000 1.058 234 V CA -0.085 62.262 62.300 0.079 0.000 0.897 234 V CB 0.104 31.940 31.823 0.022 0.000 1.052 234 V HN 0.586 nan 8.190 nan 0.000 0.480 235 L N 4.698 125.940 121.223 0.033 0.000 2.013 235 L HA -0.166 4.162 4.340 -0.019 0.000 0.212 235 L C 1.999 178.765 176.870 -0.172 0.000 1.073 235 L CA 1.948 56.667 54.840 -0.202 0.000 0.753 235 L CB 0.056 41.900 42.059 -0.359 0.000 0.890 235 L HN 0.570 nan 8.230 nan 0.000 0.432 236 L N -0.060 121.091 121.223 -0.121 0.000 2.456 236 L HA -0.122 4.207 4.340 -0.019 0.000 0.224 236 L C 1.155 177.991 176.870 -0.056 0.000 1.148 236 L CA 0.293 55.078 54.840 -0.091 0.000 0.825 236 L CB -0.514 41.499 42.059 -0.076 0.000 0.937 236 L HN 0.374 nan 8.230 nan 0.000 0.450 237 N N -0.881 117.798 118.700 -0.034 0.000 2.235 237 N HA -0.010 4.718 4.740 -0.019 0.000 0.209 237 N C 0.177 175.689 175.510 0.003 0.000 1.122 237 N CA 0.127 53.169 53.050 -0.013 0.000 0.845 237 N CB -0.035 38.450 38.487 -0.003 0.000 1.004 237 N HN 0.252 nan 8.380 nan 0.000 0.499 238 D N 1.894 122.295 120.400 0.002 0.000 2.455 238 D HA -0.007 4.621 4.640 -0.019 0.000 0.241 238 D C -1.363 174.944 176.300 0.012 0.000 1.138 238 D CA -1.189 52.836 54.000 0.041 0.000 0.877 238 D CB 2.041 42.863 40.800 0.036 0.000 1.187 238 D HN 0.063 nan 8.370 nan 0.000 0.451 239 P HA -0.100 nan 4.420 nan 0.000 0.220 239 P C 1.654 178.953 177.300 -0.002 0.000 1.152 239 P CA 0.386 63.489 63.100 0.004 0.000 0.812 239 P CB 0.390 32.093 31.700 0.005 0.000 0.792 240 V N 0.470 120.386 119.914 0.004 0.000 2.307 240 V HA -0.192 3.916 4.120 -0.019 0.000 0.245 240 V C 2.685 178.767 176.094 -0.021 0.000 1.045 240 V CA 1.372 63.669 62.300 -0.005 0.000 1.024 240 V CB -1.348 30.475 31.823 0.001 0.000 0.651 240 V HN 0.014 nan 8.190 nan 0.000 0.449 241 L N 0.270 121.472 121.223 -0.034 0.000 2.012 241 L HA -0.215 4.113 4.340 -0.019 0.000 0.210 241 L C 2.495 179.341 176.870 -0.039 0.000 1.073 241 L CA 2.409 57.217 54.840 -0.054 0.000 0.748 241 L CB -1.072 40.934 42.059 -0.088 0.000 0.891 241 L HN 0.484 nan 8.230 nan 0.000 0.431 242 C N -0.216 119.065 119.300 -0.032 0.000 2.413 242 C HA -0.206 4.243 4.460 -0.019 0.000 0.276 242 C C 2.612 177.587 174.990 -0.025 0.000 1.236 242 C CA 1.456 60.457 59.018 -0.028 0.000 1.735 242 C CB -1.118 26.609 27.740 -0.021 0.000 2.031 242 C HN 0.779 nan 8.230 nan 0.000 0.474 243 D N -0.368 120.020 120.400 -0.020 0.000 2.117 243 D HA -0.105 4.524 4.640 -0.019 0.000 0.198 243 D C 2.122 178.413 176.300 -0.016 0.000 0.982 243 D CA 1.592 55.582 54.000 -0.016 0.000 0.828 243 D CB -0.011 40.782 40.800 -0.011 0.000 0.967 243 D HN 0.351 nan 8.370 nan 0.000 0.464 244 V N 0.982 120.887 119.914 -0.015 0.000 2.343 244 V HA -0.084 4.025 4.120 -0.019 0.000 0.247 244 V C 1.650 177.733 176.094 -0.018 0.000 1.051 244 V CA 1.116 63.412 62.300 -0.007 0.000 1.036 244 V CB -0.996 30.827 31.823 0.000 0.000 0.654 244 V HN 0.360 nan 8.190 nan 0.000 0.451 251 S N 0.333 115.953 115.700 -0.134 0.000 2.593 251 S HA 0.239 4.698 4.470 -0.019 0.000 0.269 251 S C -1.743 172.821 174.600 -0.060 0.000 1.334 251 S CA -0.774 57.381 58.200 -0.076 0.000 1.015 251 S CB 1.082 64.254 63.200 -0.048 0.000 0.912 251 S HN 0.289 nan 8.310 nan 0.000 0.541 252 P HA -0.124 nan 4.420 nan 0.000 0.216 252 P C 1.621 178.904 177.300 -0.027 0.000 1.153 252 P CA 2.071 65.147 63.100 -0.040 0.000 0.858 252 P CB -0.266 31.407 31.700 -0.046 0.000 0.789 253 A N -0.772 122.035 122.820 -0.022 0.000 1.883 253 A HA -0.185 4.123 4.320 -0.019 0.000 0.217 253 A C 2.253 179.852 177.584 0.025 0.000 1.186 253 A CA 1.530 53.563 52.037 -0.006 0.000 0.624 253 A CB -1.665 17.334 19.000 -0.001 0.000 0.822 253 A HN 0.122 nan 8.150 nan 0.000 0.444 254 L N -0.269 120.974 121.223 0.033 0.000 2.083 254 L HA -0.179 4.149 4.340 -0.019 0.000 0.209 254 L C 2.382 179.380 176.870 0.214 0.000 1.083 254 L CA 0.708 55.614 54.840 0.110 0.000 0.752 254 L CB -0.404 41.694 42.059 0.065 0.000 0.899 254 L HN 0.339 nan 8.230 nan 0.000 0.433 255 I N 0.095 120.750 120.570 0.142 0.000 2.179 255 I HA -0.257 3.901 4.170 -0.019 0.000 0.242 255 I C 2.818 179.014 176.117 0.130 0.000 1.088 255 I CA 1.664 63.069 61.300 0.175 0.000 1.357 255 I CB -1.579 36.465 38.000 0.074 0.000 1.051 255 I HN 0.185 nan 8.210 nan 0.000 0.409 256 A N 0.845 123.702 122.820 0.063 0.000 1.933 256 A HA -0.132 4.177 4.320 -0.019 0.000 0.218 256 A C 2.417 180.064 177.584 0.104 0.000 1.175 256 A CA 1.225 53.292 52.037 0.051 0.000 0.628 256 A CB -0.725 18.268 19.000 -0.012 0.000 0.814 256 A HN 0.401 nan 8.150 nan 0.000 0.444 257 L N -1.479 119.784 121.223 0.067 0.000 2.072 257 L HA -0.111 4.217 4.340 -0.019 0.000 0.205 257 L C 2.728 179.588 176.870 -0.017 0.000 1.079 257 L CA 1.537 56.391 54.840 0.025 0.000 0.752 257 L CB -0.404 41.646 42.059 -0.015 0.000 0.906 257 L HN 0.341 nan 8.230 nan 0.000 0.436 258 R N -0.271 120.218 120.500 -0.018 0.000 2.096 258 R HA -0.246 4.083 4.340 -0.019 0.000 0.235 258 R C 2.303 178.570 176.300 -0.054 0.000 1.127 258 R CA 1.501 57.514 56.100 -0.146 0.000 0.968 258 R CB -0.855 29.284 30.300 -0.269 0.000 0.861 258 R HN 0.322 nan 8.270 nan 0.000 0.440 259 Y N 0.553 120.820 120.300 -0.055 0.000 2.114 259 Y HA -0.258 4.282 4.550 -0.017 0.000 0.282 259 Y C 1.603 177.479 175.900 -0.040 0.000 1.165 259 Y CA 2.205 60.284 58.100 -0.035 0.000 1.148 259 Y CB -0.300 38.153 38.460 -0.011 0.000 0.972 259 Y HN 0.084 nan 8.280 nan 0.000 0.504 260 L N -0.606 120.571 121.223 -0.076 0.000 2.056 260 L HA -0.191 4.138 4.340 -0.019 0.000 0.207 260 L C 2.483 179.264 176.870 -0.150 0.000 1.078 260 L CA 1.370 56.119 54.840 -0.153 0.000 0.749 260 L CB -0.564 41.493 42.059 -0.002 0.000 0.901 260 L HN 0.246 nan 8.230 nan 0.000 0.433 261 I N -0.398 120.104 120.570 -0.113 0.000 2.286 261 I HA -0.306 3.853 4.170 -0.019 0.000 0.248 261 I C 2.508 178.565 176.117 -0.101 0.000 1.115 261 I CA 1.335 62.583 61.300 -0.087 0.000 1.392 261 I CB -0.250 37.677 38.000 -0.120 0.000 1.065 261 I HN 0.343 nan 8.210 nan 0.000 0.418 262 Q N 0.277 119.987 119.800 -0.149 0.000 2.364 262 Q HA -0.107 4.221 4.340 -0.019 0.000 0.207 262 Q C 1.711 177.621 176.000 -0.150 0.000 0.970 262 Q CA 0.757 56.478 55.803 -0.136 0.000 0.888 262 Q CB 0.003 28.661 28.738 -0.133 0.000 0.951 262 Q HN 0.496 nan 8.270 nan 0.000 0.469 263 R N -0.755 119.621 120.500 -0.206 0.000 2.334 263 R HA 0.107 4.436 4.340 -0.019 0.000 0.220 263 R C 0.863 177.093 176.300 -0.117 0.000 0.917 263 R CA 0.485 56.469 56.100 -0.192 0.000 1.073 263 R CB 0.588 30.705 30.300 -0.304 0.000 1.056 263 R HN 0.290 nan 8.270 nan 0.000 0.506 264 G N 1.292 110.042 108.800 -0.083 0.000 2.143 264 G HA2 -0.270 3.679 3.960 -0.019 0.000 0.249 264 G HA3 -0.270 3.679 3.960 -0.019 0.000 0.249 264 G C 0.161 175.043 174.900 -0.030 0.000 0.981 264 G CA -0.245 44.829 45.100 -0.044 0.000 0.665 264 G HN 0.228 nan 8.290 nan 0.000 0.528 265 I N 0.517 121.062 120.570 -0.042 0.000 2.499 265 I HA 0.418 4.577 4.170 -0.019 0.000 0.296 265 I C 0.608 176.735 176.117 0.017 0.000 0.992 265 I CA -0.951 60.338 61.300 -0.018 0.000 1.297 265 I CB 1.819 39.795 38.000 -0.040 0.000 1.410 265 I HN -0.133 nan 8.210 nan 0.000 0.507 266 V N 7.738 127.679 119.914 0.046 0.000 2.304 266 V HA 0.256 4.364 4.120 -0.019 0.000 0.269 266 V C -2.057 174.090 176.094 0.090 0.000 1.036 266 V CA -1.492 60.861 62.300 0.088 0.000 0.840 266 V CB 0.594 32.483 31.823 0.111 0.000 1.036 266 V HN 0.565 nan 8.190 nan 0.000 0.466 267 P HA 0.385 nan 4.420 nan 0.000 0.281 267 P C -0.789 176.539 177.300 0.047 0.000 1.249 267 P CA -0.405 62.731 63.100 0.061 0.000 0.810 267 P CB 1.579 33.305 31.700 0.044 0.000 1.008 268 L N 1.322 122.572 121.223 0.045 0.000 2.334 268 L HA 0.749 5.078 4.340 -0.019 0.000 0.275 268 L C 0.442 177.314 176.870 0.003 0.000 1.036 268 L CA -0.847 53.990 54.840 -0.004 0.000 0.807 268 L CB 1.459 43.528 42.059 0.017 0.000 1.231 268 L HN 0.403 nan 8.230 nan 0.000 0.438 269 A N 2.551 125.351 122.820 -0.033 0.000 2.381 269 A HA 0.540 4.849 4.320 -0.019 0.000 0.299 269 A C -1.154 176.302 177.584 -0.214 0.000 1.049 269 A CA -0.514 51.496 52.037 -0.045 0.000 0.715 269 A CB 1.864 20.901 19.000 0.061 0.000 1.222 269 A HN 0.587 nan 8.150 nan 0.000 0.428 270 Q N 1.205 120.846 119.800 -0.265 0.000 2.274 270 Q HA 0.729 5.058 4.340 -0.019 0.000 0.260 270 Q C -0.943 174.875 176.000 -0.303 0.000 0.974 270 Q CA -0.075 55.440 55.803 -0.480 0.000 0.876 270 Q CB 1.811 30.284 28.738 -0.441 0.000 1.297 270 Q HN 0.846 nan 8.270 nan 0.000 0.446 271 S N 2.551 118.067 115.700 -0.307 0.000 2.547 271 S HA 0.703 5.162 4.470 -0.019 0.000 0.270 271 S C -1.420 173.049 174.600 -0.218 0.000 1.150 271 S CA -0.469 57.626 58.200 -0.175 0.000 0.850 271 S CB 0.603 63.811 63.200 0.013 0.000 1.118 271 S HN 0.427 nan 8.310 nan 0.000 0.461 275 N N 1.397 120.138 118.700 0.068 0.000 2.244 275 N HA -0.014 4.714 4.740 -0.019 0.000 0.183 275 N C 0.144 175.696 175.510 0.070 0.000 1.016 275 N CA 0.948 54.034 53.050 0.060 0.000 0.866 275 N CB 0.142 38.655 38.487 0.043 0.000 0.980 275 N HN 0.293 nan 8.380 nan 0.000 0.430 279 E N 1.427 121.676 120.200 0.082 0.000 2.110 279 E HA -0.085 4.253 4.350 -0.019 0.000 0.193 279 E C 1.000 177.637 176.600 0.062 0.000 0.988 279 E CA 1.103 57.536 56.400 0.055 0.000 0.804 279 E CB -0.005 29.718 29.700 0.039 0.000 0.745 279 E HN 0.201 nan 8.360 nan 0.000 0.458 280 N N 0.796 119.557 118.700 0.103 0.000 2.289 280 N HA -0.126 4.603 4.740 -0.019 0.000 0.184 280 N C 1.692 177.221 175.510 0.032 0.000 1.016 280 N CA 0.720 53.830 53.050 0.099 0.000 0.872 280 N CB -0.144 38.460 38.487 0.194 0.000 0.973 280 N HN 0.201 nan 8.380 nan 0.000 0.433 281 L N 0.815 122.038 121.223 -0.000 0.000 2.456 281 L HA -0.084 4.244 4.340 -0.019 0.000 0.224 281 L C 1.621 178.492 176.870 0.000 0.000 1.148 281 L CA 0.647 55.447 54.840 -0.066 0.000 0.825 281 L CB -0.255 41.714 42.059 -0.149 0.000 0.937 281 L HN 0.163 nan 8.230 nan 0.000 0.450 282 Q N -0.952 118.855 119.800 0.013 0.000 2.482 282 Q HA -0.092 4.237 4.340 -0.019 0.000 0.209 282 Q C 2.142 178.166 176.000 0.040 0.000 0.961 282 Q CA 0.278 56.111 55.803 0.050 0.000 0.945 282 Q CB 0.158 28.933 28.738 0.062 0.000 1.012 282 Q HN 0.341 nan 8.270 nan 0.000 0.515 283 V N -0.065 119.759 119.914 -0.150 0.000 2.913 283 V HA -0.181 3.928 4.120 -0.019 0.000 0.260 283 V C 0.904 176.598 176.094 -0.668 0.000 1.098 283 V CA 1.400 63.496 62.300 -0.340 0.000 1.121 283 V CB -0.263 31.248 31.823 -0.519 0.000 0.714 283 V HN 0.313 nan 8.190 nan 0.000 0.487 284 F N 0.361 120.176 119.950 -0.225 0.000 2.797 284 F HA 0.332 4.848 4.527 -0.018 0.000 0.302 284 F C 2.029 177.701 175.800 -0.214 0.000 1.130 284 F CA 0.637 58.402 58.000 -0.391 0.000 1.387 284 F CB -0.498 37.953 39.000 -0.915 0.000 1.107 284 F HN 0.215 nan 8.300 nan 0.000 0.577 285 G N -0.453 108.372 108.800 0.042 0.000 3.189 285 G HA2 0.262 4.211 3.960 -0.019 0.000 0.225 285 G HA3 0.262 4.211 3.960 -0.019 0.000 0.225 285 G C -0.109 174.920 174.900 0.216 0.000 1.159 285 G CA 0.079 45.260 45.100 0.135 0.000 0.763 285 G HN 0.271 nan 8.290 nan 0.000 0.549 286 F N -1.829 118.107 119.950 -0.023 0.000 2.711 286 F HA 0.784 5.301 4.527 -0.017 0.000 0.313 286 F C -1.155 174.634 175.800 -0.018 0.000 1.141 286 F CA -1.751 56.240 58.000 -0.016 0.000 0.941 286 F CB 1.091 40.077 39.000 -0.022 0.000 1.349 286 F HN -0.104 nan 8.300 nan 0.000 0.464 287 Q N 1.399 121.192 119.800 -0.012 0.000 2.423 287 Q HA 0.661 4.989 4.340 -0.019 0.000 0.278 287 Q C -1.701 174.340 176.000 0.067 0.000 1.097 287 Q CA -1.052 54.681 55.803 -0.115 0.000 0.809 287 Q CB 3.418 32.134 28.738 -0.036 0.000 1.391 287 Q HN 0.699 nan 8.270 nan 0.000 0.428 288 L N 1.531 122.762 121.223 0.013 0.000 2.307 288 L HA 0.404 4.732 4.340 -0.019 0.000 0.282 288 L C 0.333 177.235 176.870 0.054 0.000 1.051 288 L CA -0.534 54.360 54.840 0.089 0.000 0.804 288 L CB 1.554 43.671 42.059 0.098 0.000 1.197 288 L HN 0.718 nan 8.230 nan 0.000 0.431 289 S N 2.255 117.992 115.700 0.062 0.000 2.589 289 S HA 0.221 4.680 4.470 -0.019 0.000 0.265 289 S C -1.854 172.769 174.600 0.039 0.000 1.342 289 S CA -0.987 57.239 58.200 0.043 0.000 1.005 289 S CB 0.698 63.923 63.200 0.041 0.000 0.909 289 S HN 0.435 nan 8.310 nan 0.000 0.555 290 P HA -0.112 nan 4.420 nan 0.000 0.216 290 P C 1.414 178.735 177.300 0.035 0.000 1.150 290 P CA 1.350 64.466 63.100 0.027 0.000 0.837 290 P CB 0.032 31.742 31.700 0.018 0.000 0.786 291 E N -0.383 119.837 120.200 0.032 0.000 2.072 291 E HA -0.123 4.215 4.350 -0.019 0.000 0.191 291 E C 0.505 177.129 176.600 0.040 0.000 0.985 291 E CA 0.779 57.198 56.400 0.032 0.000 0.801 291 E CB -0.197 29.518 29.700 0.025 0.000 0.750 291 E HN 0.163 nan 8.360 nan 0.000 0.452 296 L N 1.866 123.077 121.223 -0.020 0.000 2.141 296 L HA -0.005 4.324 4.340 -0.019 0.000 0.209 296 L C 2.041 178.786 176.870 -0.209 0.000 1.094 296 L CA 1.253 55.990 54.840 -0.172 0.000 0.763 296 L CB -0.433 41.467 42.059 -0.266 0.000 0.908 296 L HN 0.228 nan 8.230 nan 0.000 0.437 297 D N 0.402 120.820 120.400 0.030 0.000 2.221 297 D HA -0.136 4.492 4.640 -0.019 0.000 0.204 297 D C 2.085 178.407 176.300 0.036 0.000 0.982 297 D CA 1.409 55.470 54.000 0.102 0.000 0.857 297 D CB -0.170 40.715 40.800 0.141 0.000 0.934 297 D HN 0.366 nan 8.370 nan 0.000 0.475 298 G N 0.004 108.813 108.800 0.014 0.000 2.776 298 G HA2 -0.084 3.865 3.960 -0.019 0.000 0.209 298 G HA3 -0.084 3.865 3.960 -0.019 0.000 0.209 298 G C 1.521 176.433 174.900 0.021 0.000 1.145 298 G CA -0.084 45.026 45.100 0.016 0.000 0.791 298 G HN 0.268 nan 8.290 nan 0.000 0.530 299 L N -0.225 121.007 121.223 0.015 0.000 2.509 299 L HA 0.133 4.462 4.340 -0.019 0.000 0.222 299 L C 1.544 178.508 176.870 0.155 0.000 1.123 299 L CA -0.471 54.422 54.840 0.088 0.000 0.856 299 L CB -0.327 41.776 42.059 0.073 0.000 0.985 299 L HN 0.157 nan 8.230 nan 0.000 0.456 303 F N 2.136 122.063 119.950 -0.039 0.000 2.404 303 F HA 0.461 4.976 4.527 -0.019 0.000 0.354 303 F C 0.253 176.009 175.800 -0.072 0.000 1.122 303 F CA -0.436 57.509 58.000 -0.091 0.000 1.080 303 F CB 0.670 39.563 39.000 -0.177 0.000 1.131 303 F HN -0.199 nan 8.300 nan 0.000 0.471 304 R N 5.957 125.921 120.500 -0.893 0.000 2.229 304 R HA 0.167 4.495 4.340 -0.019 0.000 0.332 304 R C -0.043 175.851 176.300 -0.676 0.000 0.989 304 R CA -0.498 55.274 56.100 -0.546 0.000 0.842 304 R CB 0.854 30.908 30.300 -0.410 0.000 1.119 304 R HN 0.775 nan 8.270 nan 0.000 0.456 305 Y N 1.776 122.045 120.300 -0.052 0.000 2.352 305 Y HA -0.058 4.481 4.550 -0.020 0.000 0.292 305 Y C 0.982 176.947 175.900 0.108 0.000 1.136 305 Y CA 0.942 59.107 58.100 0.109 0.000 1.227 305 Y CB 0.361 38.923 38.460 0.169 0.000 0.991 305 Y HN 0.300 nan 8.280 nan 0.000 0.545 306 L N 2.030 123.408 121.223 0.258 0.000 2.556 306 L HA 0.268 4.597 4.340 -0.019 0.000 0.243 306 L C -1.903 175.135 176.870 0.280 0.000 1.331 306 L CA -1.130 53.906 54.840 0.326 0.000 0.927 306 L CB 1.287 43.615 42.059 0.448 0.000 1.219 306 L HN -0.095 nan 8.230 nan 0.000 0.490 307 P HA 0.004 nan 4.420 nan 0.000 0.245 307 P C 0.796 178.435 177.300 0.565 0.000 1.212 307 P CA 0.374 63.674 63.100 0.333 0.000 0.774 307 P CB 0.462 32.294 31.700 0.220 0.000 0.999 308 A N 0.781 123.874 122.820 0.455 0.000 2.560 308 A HA -0.239 4.070 4.320 -0.019 0.000 0.299 308 A C 1.169 178.774 177.584 0.034 0.000 1.484 308 A CA 1.078 53.238 52.037 0.206 0.000 0.749 308 A CB -2.424 16.567 19.000 -0.014 0.000 1.072 308 A HN 0.297 nan 8.150 nan 0.000 0.426 309 E N -0.451 119.885 120.200 0.226 0.000 2.265 309 E HA -0.095 4.244 4.350 -0.019 0.000 0.196 309 E C 1.269 177.878 176.600 0.015 0.000 0.996 309 E CA 1.608 58.055 56.400 0.078 0.000 0.832 309 E CB -0.437 29.351 29.700 0.147 0.000 0.756 309 E HN 1.232 nan 8.360 nan 0.000 0.491 310 F N -0.535 119.493 119.950 0.130 0.000 2.408 310 F HA 0.013 4.528 4.527 -0.020 0.000 0.300 310 F C 1.323 177.138 175.800 0.025 0.000 1.090 310 F CA 0.727 58.797 58.000 0.117 0.000 1.427 310 F CB -0.366 38.787 39.000 0.254 0.000 1.070 310 F HN -0.074 nan 8.300 nan 0.000 0.549 311 L N -0.031 120.829 121.223 -0.606 0.000 2.640 311 L HA 0.165 4.493 4.340 -0.019 0.000 0.230 311 L C 2.106 178.809 176.870 -0.279 0.000 1.123 311 L CA -0.173 54.399 54.840 -0.446 0.000 0.900 311 L CB 0.256 41.933 42.059 -0.637 0.000 1.146 311 L HN 0.162 nan 8.230 nan 0.000 0.484 312 V N -0.125 119.508 119.914 -0.469 0.000 2.515 312 V HA -0.173 3.935 4.120 -0.019 0.000 0.250 312 V C 0.694 176.594 176.094 -0.322 0.000 1.058 312 V CA 1.579 63.398 62.300 -0.801 0.000 1.064 312 V CB -0.069 31.318 31.823 -0.726 0.000 0.675 312 V HN 0.385 nan 8.190 nan 0.000 0.461 313 D N 1.089 121.403 120.400 -0.142 0.000 2.713 313 D HA 0.238 4.867 4.640 -0.019 0.000 0.229 313 D C -0.200 176.128 176.300 0.046 0.000 1.136 313 D CA 0.372 54.343 54.000 -0.048 0.000 1.010 313 D CB -0.436 40.344 40.800 -0.033 0.000 1.084 313 D HN 0.527 nan 8.370 nan 0.000 0.495 314 H N 0.332 119.363 119.070 -0.065 0.000 3.112 314 H HA 0.121 4.665 4.556 -0.019 0.000 0.347 314 H C -2.290 173.029 175.328 -0.014 0.000 1.188 314 H CA -1.101 54.923 56.048 -0.039 0.000 1.240 314 H CB 2.598 32.333 29.762 -0.045 0.000 1.920 314 H HN -0.160 nan 8.280 nan 0.000 0.535 315 P HA -0.036 nan 4.420 nan 0.000 0.226 315 P C 0.530 177.890 177.300 0.099 0.000 1.153 315 P CA 0.810 63.892 63.100 -0.030 0.000 0.777 315 P CB 0.534 32.155 31.700 -0.133 0.000 0.794 316 E N -1.357 119.050 120.200 0.345 0.000 2.463 316 E HA 0.007 4.345 4.350 -0.019 0.000 0.193 316 E C 0.161 176.762 176.600 0.001 0.000 1.041 316 E CA -0.679 55.823 56.400 0.170 0.000 0.879 316 E CB -0.669 29.153 29.700 0.202 0.000 0.997 316 E HN 0.337 nan 8.360 nan 0.000 0.478 317 Y N 3.966 124.227 120.300 -0.066 0.000 2.805 317 Y HA -0.030 4.510 4.550 -0.017 0.000 0.331 317 Y C -1.372 174.359 175.900 -0.281 0.000 1.241 317 Y CA -1.363 56.602 58.100 -0.224 0.000 1.546 317 Y CB 0.841 39.210 38.460 -0.152 0.000 1.248 317 Y HN -0.061 nan 8.280 nan 0.000 0.559 318 P HA -0.032 nan 4.420 nan 0.000 0.245 318 P C 0.261 177.200 177.300 -0.601 0.000 1.203 318 P CA 0.887 63.489 63.100 -0.830 0.000 0.792 318 P CB 0.238 31.398 31.700 -0.900 0.000 0.997 319 F N -0.266 119.246 119.950 -0.729 0.000 2.664 319 F HA 0.082 4.596 4.527 -0.021 0.000 0.303 319 F C 2.027 177.782 175.800 -0.076 0.000 1.092 319 F CA -0.436 57.360 58.000 -0.340 0.000 1.305 319 F CB -1.160 37.655 39.000 -0.308 0.000 1.054 319 F HN -0.239 nan 8.300 nan 0.000 0.565 320 V N -2.477 117.512 119.914 0.125 0.000 2.649 320 V HA 0.014 4.123 4.120 -0.019 0.000 0.248 320 V C 0.805 176.953 176.094 0.090 0.000 1.054 320 V CA 0.379 62.779 62.300 0.167 0.000 1.073 320 V CB -0.823 31.119 31.823 0.199 0.000 0.699 320 V HN 0.086 nan 8.190 nan 0.000 0.463 321 E N 0.939 121.165 120.200 0.043 0.000 2.392 321 E HA 0.080 4.419 4.350 -0.019 0.000 0.259 321 E C 1.135 177.772 176.600 0.060 0.000 1.108 321 E CA 0.374 56.788 56.400 0.023 0.000 0.916 321 E CB 0.880 30.556 29.700 -0.041 0.000 0.989 321 E HN 0.469 nan 8.360 nan 0.000 0.432 322 E N 1.489 121.733 120.200 0.073 0.000 2.097 322 E HA -0.221 4.118 4.350 -0.019 0.000 0.196 322 E C -0.096 176.647 176.600 0.239 0.000 1.000 322 E CA 1.564 58.053 56.400 0.148 0.000 0.804 322 E CB 0.156 29.977 29.700 0.201 0.000 0.740 322 E HN 0.514 nan 8.360 nan 0.000 0.454 323 Y N 0.000 120.332 120.300 0.053 0.000 2.660 323 Y HA 0.000 4.537 4.550 -0.021 0.000 0.201 323 Y CA 0.000 58.125 58.100 0.041 0.000 1.940 323 Y CB 0.000 38.428 38.460 -0.053 0.000 1.050 323 Y HN 0.000 nan 8.280 nan 0.000 0.758