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 3k5h_1_D DATA FIRST_RESID 2 DATA SEQUENCE WNSRKVGVLG GGQLGRMLVE SANRLNIQVN VLDADNSPAK QISAHDGHVT DATA SEQUENCE GSFKEREAVR QLAKTCDVVT AEIEHVDTYA LEEVASEVKI EPSWQAIRTI DATA SEQUENCE QNKFNQKEHL RKYGIPMAEH RELVENTPAE LAKVGEQLGY PLMLKSKTMA DATA SEQUENCE YDGRGNFRVN SQDDIPEALE ALKDRPLYAE KWAYFKMELA VIVVKTKDEV DATA SEQUENCE LSYPTVETVQ EDSICKLVYA PARNVSDAIN QKAQELARKA VAAFDGKGVF DATA SEQUENCE GVEMFLLEDD SIMLCEIASR IHNSGHYTIE GCALSQFDAH LRAILDLPIP DATA SEQUENCE AQSLEIRQPS IMLNIIGGAA PDTHLQAAEC ALSIPNASIH LYSKGAAKPG DATA SEQUENCE RKMGHITVTA PTMHEAETHI QPLIDVVDRI 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 2 W HA 0.000 nan 4.660 nan 0.000 0.303 2 W C 0.000 176.511 176.519 -0.013 0.000 1.175 2 W CA 0.000 57.338 57.345 -0.011 0.000 1.226 2 W CB 0.000 29.454 29.460 -0.010 0.000 1.126 3 N N 3.135 121.433 118.700 -0.670 0.000 2.416 3 N HA 0.019 4.759 4.740 -0.000 0.000 0.215 3 N C 1.045 176.356 175.510 -0.331 0.000 1.208 3 N CA 1.075 53.769 53.050 -0.595 0.000 0.834 3 N CB -0.411 37.292 38.487 -1.308 0.000 1.072 3 N HN 0.316 nan 8.380 nan 0.000 0.472 4 S N 0.186 115.761 115.700 -0.208 0.000 2.345 4 S HA -0.039 4.431 4.470 -0.000 0.000 0.220 4 S C 0.952 175.505 174.600 -0.079 0.000 1.031 4 S CA 0.139 58.259 58.200 -0.132 0.000 0.996 4 S CB -0.347 62.811 63.200 -0.070 0.000 0.882 4 S HN 0.236 nan 8.310 nan 0.000 0.445 5 R N 2.341 122.822 120.500 -0.032 0.000 2.698 5 R HA 0.244 4.584 4.340 -0.000 0.000 0.266 5 R C -0.102 176.182 176.300 -0.027 0.000 1.026 5 R CA 0.484 56.575 56.100 -0.015 0.000 1.102 5 R CB 0.248 30.557 30.300 0.015 0.000 0.978 5 R HN 0.378 nan 8.270 nan 0.000 0.436 6 K N 1.434 121.819 120.400 -0.024 0.000 2.138 6 K HA 0.362 4.682 4.320 -0.000 0.000 0.263 6 K C -0.828 175.773 176.600 0.002 0.000 0.965 6 K CA -0.739 55.532 56.287 -0.027 0.000 0.868 6 K CB 1.971 34.448 32.500 -0.039 0.000 1.083 6 K HN 0.168 nan 8.250 nan 0.000 0.443 7 V N 1.565 121.487 119.914 0.013 0.000 2.435 7 V HA 0.426 4.546 4.120 -0.000 0.000 0.290 7 V C 0.330 176.458 176.094 0.058 0.000 1.030 7 V CA -0.757 61.565 62.300 0.035 0.000 0.881 7 V CB 1.663 33.511 31.823 0.041 0.000 0.983 7 V HN 0.945 nan 8.190 nan 0.000 0.445 8 G N 2.597 111.431 108.800 0.058 0.000 2.415 8 G HA2 0.603 4.563 3.960 -0.000 0.000 0.327 8 G HA3 0.603 4.563 3.960 -0.000 0.000 0.327 8 G C -1.350 173.586 174.900 0.059 0.000 1.182 8 G CA -0.544 44.597 45.100 0.069 0.000 0.924 8 G HN 0.686 nan 8.290 nan 0.000 0.470 9 V N 4.131 124.074 119.914 0.048 0.000 2.588 9 V HA 0.543 4.663 4.120 -0.000 0.000 0.304 9 V C -0.474 175.605 176.094 -0.025 0.000 1.042 9 V CA -0.972 61.337 62.300 0.016 0.000 0.877 9 V CB 1.553 33.377 31.823 0.002 0.000 0.996 9 V HN 0.624 nan 8.190 nan 0.000 0.425 10 L N 7.622 128.823 121.223 -0.037 0.000 2.342 10 L HA 0.743 5.083 4.340 -0.000 0.000 0.285 10 L C 0.716 177.398 176.870 -0.312 0.000 1.095 10 L CA 0.836 55.635 54.840 -0.069 0.000 0.843 10 L CB 0.459 42.537 42.059 0.032 0.000 1.201 10 L HN 1.058 nan 8.230 nan 0.000 0.445 11 G N 2.054 110.571 108.800 -0.473 0.000 2.697 11 G HA2 0.175 4.135 3.960 -0.000 0.000 0.684 11 G HA3 0.175 4.135 3.960 -0.000 0.000 0.684 11 G C -0.171 174.509 174.900 -0.365 0.000 1.274 11 G CA -0.479 44.216 45.100 -0.675 0.000 0.806 11 G HN 0.786 nan 8.290 nan 0.000 0.644 12 G N 0.122 108.730 108.800 -0.321 0.000 4.552 12 G HA2 0.705 4.665 3.960 -0.000 0.000 0.281 12 G HA3 0.705 4.665 3.960 -0.000 0.000 0.281 12 G C 0.734 175.507 174.900 -0.212 0.000 1.037 12 G CA 1.035 45.995 45.100 -0.233 0.000 0.806 12 G HN 1.405 nan 8.290 nan 0.000 0.495 13 G N 0.060 108.722 108.800 -0.230 0.000 2.508 13 G HA2 0.354 4.314 3.960 -0.000 0.000 0.278 13 G HA3 0.354 4.314 3.960 -0.000 0.000 0.278 13 G C 1.266 175.999 174.900 -0.279 0.000 1.389 13 G CA 0.319 45.288 45.100 -0.217 0.000 1.050 13 G HN 0.229 nan 8.290 nan 0.000 0.522 14 Q N -0.727 118.833 119.800 -0.400 0.000 2.197 14 Q HA -0.139 4.201 4.340 -0.000 0.000 0.207 14 Q C 2.327 178.039 176.000 -0.480 0.000 0.984 14 Q CA 1.332 56.743 55.803 -0.653 0.000 0.869 14 Q CB -0.579 27.251 28.738 -1.514 0.000 0.906 14 Q HN 0.561 nan 8.270 nan 0.000 0.426 15 L N 0.631 121.668 121.223 -0.310 0.000 1.976 15 L HA -0.101 4.239 4.340 -0.000 0.000 0.209 15 L C 2.696 179.461 176.870 -0.175 0.000 1.071 15 L CA 1.489 56.238 54.840 -0.152 0.000 0.746 15 L CB -1.252 40.772 42.059 -0.058 0.000 0.890 15 L HN 0.401 nan 8.230 nan 0.000 0.432 16 G N -0.226 108.463 108.800 -0.184 0.000 2.440 16 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.218 16 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.218 16 G C 1.743 176.537 174.900 -0.176 0.000 1.154 16 G CA 0.951 45.957 45.100 -0.157 0.000 0.767 16 G HN 0.297 nan 8.290 nan 0.000 0.552 17 R N -0.307 120.054 120.500 -0.232 0.000 2.081 17 R HA 0.049 4.389 4.340 -0.000 0.000 0.235 17 R C 2.584 178.715 176.300 -0.282 0.000 1.131 17 R CA 1.488 57.454 56.100 -0.223 0.000 0.960 17 R CB -0.298 29.865 30.300 -0.229 0.000 0.856 17 R HN 0.368 nan 8.270 nan 0.000 0.436 18 M N 0.378 119.685 119.600 -0.489 0.000 2.229 18 M HA -0.133 4.347 4.480 -0.000 0.000 0.264 18 M C 2.162 178.126 176.300 -0.561 0.000 1.063 18 M CA 0.920 55.761 55.300 -0.764 0.000 1.114 18 M CB -0.198 31.369 32.600 -1.720 0.000 1.387 18 M HN 0.239 nan 8.290 nan 0.000 0.420 19 L N 0.214 121.232 121.223 -0.342 0.000 1.994 19 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 19 L C 2.192 179.057 176.870 -0.008 0.000 1.071 19 L CA 1.655 56.495 54.840 -0.000 0.000 0.745 19 L CB -0.738 41.374 42.059 0.088 0.000 0.892 19 L HN -0.003 nan 8.230 nan 0.000 0.431 20 V N -0.045 119.839 119.914 -0.051 0.000 2.453 20 V HA -0.333 3.787 4.120 -0.000 0.000 0.252 20 V C 2.589 178.673 176.094 -0.016 0.000 1.068 20 V CA 2.086 64.378 62.300 -0.014 0.000 1.070 20 V CB -0.654 31.155 31.823 -0.024 0.000 0.664 20 V HN 0.539 nan 8.190 nan 0.000 0.461 21 E N -0.302 119.859 120.200 -0.065 0.000 2.077 21 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 21 E C 2.430 179.033 176.600 0.006 0.000 0.989 21 E CA 1.568 57.942 56.400 -0.043 0.000 0.800 21 E CB -0.177 29.471 29.700 -0.087 0.000 0.746 21 E HN 0.548 nan 8.360 nan 0.000 0.452 22 S N 0.468 116.184 115.700 0.026 0.000 2.368 22 S HA -0.159 4.311 4.470 -0.000 0.000 0.225 22 S C 2.063 176.712 174.600 0.082 0.000 1.030 22 S CA 0.933 59.183 58.200 0.084 0.000 0.999 22 S CB -0.153 63.138 63.200 0.152 0.000 0.844 22 S HN 0.381 nan 8.310 nan 0.000 0.459 23 A N 2.546 125.409 122.820 0.072 0.000 1.902 23 A HA -0.145 4.175 4.320 -0.000 0.000 0.217 23 A C 1.881 179.495 177.584 0.049 0.000 1.181 23 A CA 1.564 53.642 52.037 0.068 0.000 0.623 23 A CB -0.721 18.317 19.000 0.062 0.000 0.818 23 A HN 0.428 nan 8.150 nan 0.000 0.443 24 N N -0.237 118.486 118.700 0.039 0.000 2.205 24 N HA -0.126 4.614 4.740 -0.000 0.000 0.186 24 N C 1.715 177.242 175.510 0.028 0.000 1.015 24 N CA 0.962 54.028 53.050 0.026 0.000 0.862 24 N CB -0.352 38.148 38.487 0.022 0.000 0.986 24 N HN 0.314 nan 8.380 nan 0.000 0.429 25 R N 0.342 120.869 120.500 0.045 0.000 2.090 25 R HA 0.103 4.443 4.340 -0.000 0.000 0.228 25 R C 1.525 177.868 176.300 0.072 0.000 1.110 25 R CA 0.478 56.612 56.100 0.055 0.000 0.973 25 R CB -0.462 29.880 30.300 0.069 0.000 0.869 25 R HN 0.315 nan 8.270 nan 0.000 0.440 26 L N 0.527 121.803 121.223 0.087 0.000 2.628 26 L HA 0.150 4.490 4.340 -0.000 0.000 0.229 26 L C -0.196 176.674 176.870 0.001 0.000 1.137 26 L CA 0.041 54.955 54.840 0.123 0.000 0.909 26 L CB -0.447 41.748 42.059 0.228 0.000 1.137 26 L HN 0.317 nan 8.230 nan 0.000 0.470 27 N N 0.674 119.366 118.700 -0.015 0.000 2.696 27 N HA -0.218 4.522 4.740 -0.000 0.000 0.249 27 N C -0.016 175.427 175.510 -0.112 0.000 1.090 27 N CA 0.182 53.189 53.050 -0.070 0.000 0.716 27 N CB -0.888 37.536 38.487 -0.105 0.000 1.020 27 N HN 0.311 nan 8.380 nan 0.000 0.548 28 I N 1.049 121.583 120.570 -0.060 0.000 2.353 28 I HA 0.055 4.225 4.170 -0.000 0.000 0.293 28 I C 0.797 176.883 176.117 -0.052 0.000 0.992 28 I CA -0.253 61.010 61.300 -0.062 0.000 1.268 28 I CB 1.322 39.328 38.000 0.010 0.000 1.387 28 I HN 0.133 nan 8.210 nan 0.000 0.478 29 Q N 5.656 125.400 119.800 -0.094 0.000 2.304 29 Q HA 0.338 4.678 4.340 -0.000 0.000 0.260 29 Q C -1.456 174.508 176.000 -0.060 0.000 0.965 29 Q CA -0.333 55.389 55.803 -0.135 0.000 0.898 29 Q CB 1.068 29.652 28.738 -0.257 0.000 1.196 29 Q HN 0.476 nan 8.270 nan 0.000 0.402 30 V N 4.834 124.761 119.914 0.022 0.000 2.448 30 V HA 0.325 4.445 4.120 -0.000 0.000 0.295 30 V C -0.582 175.723 176.094 0.352 0.000 1.025 30 V CA -1.022 61.367 62.300 0.149 0.000 0.859 30 V CB 1.734 33.644 31.823 0.144 0.000 0.988 30 V HN 0.765 nan 8.190 nan 0.000 0.431 31 N N 3.384 122.239 118.700 0.258 0.000 2.437 31 N HA 0.452 5.192 4.740 -0.000 0.000 0.259 31 N C -0.640 175.033 175.510 0.271 0.000 0.983 31 N CA -0.211 53.050 53.050 0.352 0.000 0.937 31 N CB 2.054 40.656 38.487 0.192 0.000 1.122 31 N HN 0.425 nan 8.380 nan 0.000 0.499 32 V N 2.835 122.942 119.914 0.322 0.000 2.407 32 V HA 0.278 4.398 4.120 -0.000 0.000 0.278 32 V C 0.052 176.158 176.094 0.019 0.000 1.037 32 V CA -0.876 61.439 62.300 0.026 0.000 0.900 32 V CB 1.422 33.099 31.823 -0.244 0.000 0.983 32 V HN 0.390 nan 8.190 nan 0.000 0.459 33 L N 5.499 126.730 121.223 0.014 0.000 2.262 33 L HA 0.826 5.166 4.340 -0.000 0.000 0.288 33 L C -0.628 176.264 176.870 0.036 0.000 1.035 33 L CA 0.765 55.635 54.840 0.050 0.000 0.820 33 L CB 0.205 42.318 42.059 0.090 0.000 1.204 33 L HN 0.859 nan 8.230 nan 0.000 0.424 34 D N 2.952 123.374 120.400 0.037 0.000 2.890 34 D HA 0.365 5.005 4.640 -0.000 0.000 0.306 34 D C -1.119 175.194 176.300 0.022 0.000 1.280 34 D CA 0.123 54.151 54.000 0.047 0.000 0.742 34 D CB 1.299 42.057 40.800 -0.071 0.000 1.266 34 D HN 0.715 nan 8.370 nan 0.000 0.433 35 A N 0.747 123.583 122.820 0.027 0.000 2.547 35 A HA 0.304 4.624 4.320 -0.000 0.000 0.233 35 A C -0.104 177.466 177.584 -0.023 0.000 1.067 35 A CA 0.551 52.594 52.037 0.010 0.000 0.763 35 A CB -0.231 18.776 19.000 0.011 0.000 1.007 35 A HN 0.443 nan 8.150 nan 0.000 0.506 36 D N -0.166 120.224 120.400 -0.016 0.000 2.368 36 D HA 0.295 4.935 4.640 -0.000 0.000 0.240 36 D C 1.045 177.320 176.300 -0.042 0.000 1.169 36 D CA 1.306 55.289 54.000 -0.029 0.000 0.906 36 D CB 0.241 41.034 40.800 -0.012 0.000 1.187 36 D HN 0.855 nan 8.370 nan 0.000 0.435 37 N N -0.921 117.744 118.700 -0.058 0.000 2.900 37 N HA -0.286 4.454 4.740 -0.000 0.000 0.240 37 N C -0.644 174.825 175.510 -0.069 0.000 0.953 37 N CA 0.929 53.946 53.050 -0.056 0.000 0.950 37 N CB -1.367 37.101 38.487 -0.031 0.000 1.102 37 N HN 0.358 nan 8.380 nan 0.000 0.593 38 S N -0.931 114.714 115.700 -0.091 0.000 2.566 38 S HA 0.167 4.637 4.470 -0.000 0.000 0.280 38 S C -1.188 173.346 174.600 -0.110 0.000 1.343 38 S CA -0.367 57.775 58.200 -0.098 0.000 1.036 38 S CB 0.766 63.892 63.200 -0.124 0.000 0.866 38 S HN 0.083 nan 8.310 nan 0.000 0.526 39 P HA -0.221 nan 4.420 nan 0.000 0.218 39 P C 1.606 178.834 177.300 -0.121 0.000 1.154 39 P CA 2.310 65.356 63.100 -0.090 0.000 0.872 39 P CB -0.272 31.368 31.700 -0.100 0.000 0.790 40 A N -0.430 122.293 122.820 -0.161 0.000 1.930 40 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 40 A C 2.013 179.476 177.584 -0.203 0.000 1.175 40 A CA 1.684 53.616 52.037 -0.175 0.000 0.627 40 A CB -0.939 17.948 19.000 -0.188 0.000 0.815 40 A HN 0.202 nan 8.150 nan 0.000 0.443 41 K N -0.271 119.967 120.400 -0.270 0.000 2.288 41 K HA -0.106 4.214 4.320 -0.000 0.000 0.201 41 K C 1.951 178.464 176.600 -0.144 0.000 1.048 41 K CA 1.179 57.252 56.287 -0.356 0.000 0.956 41 K CB -0.150 32.096 32.500 -0.425 0.000 0.746 41 K HN 0.620 nan 8.250 nan 0.000 0.461 42 Q N 0.761 120.499 119.800 -0.103 0.000 2.364 42 Q HA -0.078 4.262 4.340 -0.000 0.000 0.209 42 Q C 1.559 177.540 176.000 -0.031 0.000 0.977 42 Q CA 0.953 56.724 55.803 -0.053 0.000 0.885 42 Q CB -0.148 28.564 28.738 -0.044 0.000 0.941 42 Q HN 0.523 nan 8.270 nan 0.000 0.464 43 I N -4.060 116.491 120.570 -0.031 0.000 3.762 43 I HA 0.360 4.530 4.170 -0.000 0.000 0.333 43 I C 0.179 176.313 176.117 0.028 0.000 1.566 43 I CA -0.359 60.935 61.300 -0.010 0.000 1.129 43 I CB 1.061 39.044 38.000 -0.028 0.000 1.218 43 I HN -0.205 nan 8.210 nan 0.000 0.456 44 S N 1.847 117.582 115.700 0.058 0.000 2.486 44 S HA 0.564 5.034 4.470 -0.000 0.000 0.144 44 S C 0.415 175.128 174.600 0.189 0.000 1.542 44 S CA -0.225 58.076 58.200 0.168 0.000 1.262 44 S CB 0.408 63.736 63.200 0.213 0.000 1.462 44 S HN 0.468 nan 8.310 nan 0.000 0.381 45 A N 3.585 126.467 122.820 0.103 0.000 3.076 45 A HA 0.460 4.780 4.320 -0.000 0.000 0.269 45 A C 0.326 177.943 177.584 0.057 0.000 1.916 45 A CA 0.304 52.372 52.037 0.051 0.000 1.492 45 A CB -1.139 17.885 19.000 0.040 0.000 1.000 45 A HN 1.003 nan 8.150 nan 0.000 0.615 46 H N -2.588 116.440 119.070 -0.070 0.000 3.048 46 H HA 0.708 5.264 4.556 0.000 0.000 0.296 46 H C -0.913 174.300 175.328 -0.192 0.000 1.508 46 H CA -0.559 55.402 56.048 -0.146 0.000 1.250 46 H CB 0.700 30.349 29.762 -0.187 0.000 1.896 46 H HN 0.135 nan 8.280 nan 0.000 0.604 47 D N -1.397 119.013 120.400 0.017 0.000 2.788 47 D HA 0.239 4.879 4.640 -0.000 0.000 0.289 47 D C 1.027 177.320 176.300 -0.012 0.000 1.340 47 D CA -0.099 53.859 54.000 -0.071 0.000 0.831 47 D CB 0.644 41.435 40.800 -0.016 0.000 1.103 47 D HN 0.805 nan 8.370 nan 0.000 0.476 48 G N -0.511 108.366 108.800 0.128 0.000 2.838 48 G HA2 -0.071 3.889 3.960 -0.000 0.000 0.210 48 G HA3 -0.071 3.889 3.960 -0.000 0.000 0.210 48 G C 0.441 175.365 174.900 0.039 0.000 1.153 48 G CA -0.134 45.061 45.100 0.157 0.000 0.778 48 G HN 0.284 nan 8.290 nan 0.000 0.539 49 H N -0.073 118.979 119.070 -0.029 0.000 2.707 49 H HA 0.330 4.886 4.556 0.000 0.000 0.359 49 H C -0.386 174.935 175.328 -0.011 0.000 1.113 49 H CA -0.353 55.669 56.048 -0.044 0.000 1.422 49 H CB 1.611 31.284 29.762 -0.149 0.000 1.443 49 H HN -0.165 nan 8.280 nan 0.000 0.591 50 V N 3.344 123.345 119.914 0.146 0.000 2.347 50 V HA 0.106 4.226 4.120 -0.000 0.000 0.280 50 V C 0.297 176.431 176.094 0.066 0.000 1.021 50 V CA -0.656 61.696 62.300 0.086 0.000 0.847 50 V CB 1.433 33.302 31.823 0.076 0.000 0.990 50 V HN 0.774 nan 8.190 nan 0.000 0.444 51 T N 4.621 119.206 114.554 0.051 0.000 2.749 51 T HA 0.690 5.040 4.350 -0.000 0.000 0.295 51 T C 0.530 175.256 174.700 0.043 0.000 0.936 51 T CA 0.446 62.569 62.100 0.038 0.000 1.060 51 T CB 1.037 69.921 68.868 0.027 0.000 0.904 51 T HN 1.184 nan 8.240 nan 0.000 0.500 52 G N 1.623 110.458 108.800 0.058 0.000 2.344 52 G HA2 0.423 4.383 3.960 -0.000 0.000 0.282 52 G HA3 0.423 4.383 3.960 -0.000 0.000 0.282 52 G C -1.272 173.691 174.900 0.105 0.000 1.281 52 G CA -0.562 44.573 45.100 0.058 0.000 0.877 52 G HN 0.725 nan 8.290 nan 0.000 0.494 53 S N -0.791 114.949 115.700 0.067 0.000 2.482 53 S HA 0.596 5.066 4.470 -0.000 0.000 0.303 53 S C 0.974 175.585 174.600 0.019 0.000 1.091 53 S CA -0.166 58.059 58.200 0.042 0.000 1.057 53 S CB 0.718 63.801 63.200 -0.196 0.000 1.031 53 S HN 1.355 nan 8.310 nan 0.000 0.485 54 F N 2.920 122.871 119.950 0.001 0.000 2.722 54 F HA 0.383 4.910 4.527 0.000 0.000 0.298 54 F C 1.413 177.224 175.800 0.018 0.000 1.175 54 F CA 0.132 58.136 58.000 0.007 0.000 1.462 54 F CB -0.671 38.329 39.000 0.000 0.000 1.111 54 F HN 0.497 nan 8.300 nan 0.000 0.592 55 K N 0.627 120.726 120.400 -0.502 0.000 2.354 55 K HA 0.030 4.350 4.320 -0.000 0.000 0.194 55 K C 0.472 176.979 176.600 -0.154 0.000 1.038 55 K CA 0.099 56.188 56.287 -0.330 0.000 1.052 55 K CB 0.231 32.458 32.500 -0.456 0.000 0.861 55 K HN 0.429 nan 8.250 nan 0.000 0.535 56 E N 1.365 121.486 120.200 -0.131 0.000 2.109 56 E HA 0.103 4.453 4.350 -0.000 0.000 0.278 56 E C 0.329 176.917 176.600 -0.020 0.000 0.954 56 E CA -0.425 55.937 56.400 -0.063 0.000 0.779 56 E CB 1.213 30.876 29.700 -0.063 0.000 1.093 56 E HN -0.024 nan 8.360 nan 0.000 0.401 57 R N 2.925 123.417 120.500 -0.013 0.000 2.168 57 R HA -0.298 4.042 4.340 -0.000 0.000 0.242 57 R C 1.416 177.718 176.300 0.004 0.000 1.123 57 R CA 2.996 59.096 56.100 -0.001 0.000 0.928 57 R CB -0.162 30.135 30.300 -0.005 0.000 0.873 57 R HN 0.698 nan 8.270 nan 0.000 0.434 58 E N 0.044 120.244 120.200 0.001 0.000 2.058 58 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 58 E C 1.913 178.522 176.600 0.015 0.000 0.997 58 E CA 1.461 57.864 56.400 0.005 0.000 0.801 58 E CB -0.462 29.240 29.700 0.002 0.000 0.746 58 E HN 0.474 nan 8.360 nan 0.000 0.450 59 A N 1.209 124.040 122.820 0.018 0.000 1.883 59 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 59 A C 2.541 180.152 177.584 0.045 0.000 1.186 59 A CA 1.659 53.716 52.037 0.033 0.000 0.624 59 A CB -0.956 18.067 19.000 0.038 0.000 0.822 59 A HN 0.174 nan 8.150 nan 0.000 0.444 60 V N -0.051 119.889 119.914 0.044 0.000 2.720 60 V HA -0.263 3.857 4.120 -0.000 0.000 0.256 60 V C 2.555 178.671 176.094 0.037 0.000 1.082 60 V CA 2.173 64.505 62.300 0.052 0.000 1.101 60 V CB -0.953 30.901 31.823 0.052 0.000 0.693 60 V HN 0.529 nan 8.190 nan 0.000 0.479 61 R N -0.743 119.773 120.500 0.026 0.000 2.075 61 R HA -0.094 4.246 4.340 -0.000 0.000 0.226 61 R C 2.440 178.754 176.300 0.023 0.000 1.114 61 R CA 0.853 56.964 56.100 0.019 0.000 0.972 61 R CB -0.418 29.888 30.300 0.010 0.000 0.869 61 R HN 0.332 nan 8.270 nan 0.000 0.437 62 Q N 1.530 121.346 119.800 0.026 0.000 2.002 62 Q HA -0.166 4.174 4.340 -0.000 0.000 0.204 62 Q C 2.005 178.027 176.000 0.036 0.000 0.988 62 Q CA 1.628 57.448 55.803 0.028 0.000 0.843 62 Q CB -0.645 28.111 28.738 0.030 0.000 0.908 62 Q HN 0.328 nan 8.270 nan 0.000 0.420 63 L N -0.150 121.100 121.223 0.046 0.000 1.963 63 L HA -0.319 4.021 4.340 -0.000 0.000 0.220 63 L C 2.201 179.099 176.870 0.046 0.000 1.076 63 L CA 2.152 57.025 54.840 0.055 0.000 0.772 63 L CB -0.990 41.108 42.059 0.065 0.000 0.892 63 L HN 0.358 nan 8.230 nan 0.000 0.435 64 A N 0.818 123.663 122.820 0.042 0.000 1.881 64 A HA -0.337 3.983 4.320 -0.000 0.000 0.219 64 A C 2.131 179.732 177.584 0.029 0.000 1.215 64 A CA 2.849 54.907 52.037 0.035 0.000 0.648 64 A CB -0.882 18.137 19.000 0.031 0.000 0.832 64 A HN 0.685 nan 8.150 nan 0.000 0.455 65 K N -0.796 119.619 120.400 0.024 0.000 2.362 65 K HA -0.138 4.182 4.320 -0.000 0.000 0.202 65 K C 0.650 177.260 176.600 0.018 0.000 1.045 65 K CA 1.861 58.160 56.287 0.019 0.000 0.936 65 K CB -0.638 31.871 32.500 0.016 0.000 0.747 65 K HN 0.438 nan 8.250 nan 0.000 0.467 66 T N -0.490 114.078 114.554 0.023 0.000 3.176 66 T HA 0.263 4.613 4.350 -0.000 0.000 0.263 66 T C -0.037 174.675 174.700 0.019 0.000 1.021 66 T CA -0.657 61.455 62.100 0.020 0.000 0.905 66 T CB -0.213 68.672 68.868 0.028 0.000 1.057 66 T HN 0.199 nan 8.240 nan 0.000 0.558 67 C N 0.694 120.007 119.300 0.022 0.000 3.080 67 C HA 0.472 4.932 4.460 -0.000 0.000 0.307 67 C C 0.634 175.636 174.990 0.019 0.000 1.311 67 C CA -0.798 58.233 59.018 0.021 0.000 1.533 67 C CB 2.367 30.128 27.740 0.034 0.000 1.970 67 C HN 0.366 nan 8.230 nan 0.000 0.467 68 D N -0.061 120.348 120.400 0.015 0.000 2.277 68 D HA 0.128 4.768 4.640 -0.000 0.000 0.209 68 D C 0.082 176.397 176.300 0.024 0.000 0.970 68 D CA 1.254 55.264 54.000 0.017 0.000 0.874 68 D CB 0.463 41.270 40.800 0.012 0.000 0.982 68 D HN 0.314 nan 8.370 nan 0.000 0.504 69 V N 0.961 120.890 119.914 0.025 0.000 2.876 69 V HA 0.427 4.547 4.120 -0.000 0.000 0.312 69 V C -0.229 175.887 176.094 0.037 0.000 1.085 69 V CA -0.915 61.402 62.300 0.029 0.000 0.945 69 V CB 2.981 34.814 31.823 0.017 0.000 1.017 69 V HN -0.286 nan 8.190 nan 0.000 0.428 70 V N 2.183 122.125 119.914 0.046 0.000 2.540 70 V HA 0.740 4.860 4.120 -0.000 0.000 0.302 70 V C -0.037 176.092 176.094 0.059 0.000 1.035 70 V CA -0.108 62.225 62.300 0.054 0.000 0.873 70 V CB 2.047 33.905 31.823 0.059 0.000 0.992 70 V HN 1.015 nan 8.190 nan 0.000 0.428 71 T N 2.681 117.273 114.554 0.063 0.000 2.864 71 T HA 0.880 5.230 4.350 -0.000 0.000 0.289 71 T C -1.131 173.593 174.700 0.040 0.000 1.082 71 T CA 0.001 62.147 62.100 0.078 0.000 1.009 71 T CB 1.912 70.876 68.868 0.159 0.000 1.234 71 T HN 1.064 nan 8.240 nan 0.000 0.526 72 A N 0.910 123.732 122.820 0.004 0.000 2.486 72 A HA 0.629 4.949 4.320 -0.000 0.000 0.300 72 A C 0.102 177.606 177.584 -0.133 0.000 1.048 72 A CA -0.470 51.529 52.037 -0.064 0.000 0.696 72 A CB 1.609 20.575 19.000 -0.057 0.000 1.278 72 A HN 0.827 nan 8.150 nan 0.000 0.405 73 E N 1.413 121.514 120.200 -0.164 0.000 2.419 73 E HA 0.319 4.669 4.350 -0.000 0.000 0.190 73 E C -0.675 175.808 176.600 -0.196 0.000 1.040 73 E CA 0.395 56.686 56.400 -0.182 0.000 0.900 73 E CB -0.225 29.354 29.700 -0.201 0.000 1.054 73 E HN 0.610 nan 8.360 nan 0.000 0.462 74 I N -1.435 119.026 120.570 -0.182 0.000 2.984 74 I HA 0.123 4.293 4.170 -0.000 0.000 0.303 74 I C 0.282 176.304 176.117 -0.159 0.000 1.381 74 I CA -0.797 60.409 61.300 -0.157 0.000 0.988 74 I CB 2.045 39.986 38.000 -0.099 0.000 1.307 74 I HN -0.186 nan 8.210 nan 0.000 0.460 75 E N 0.665 120.710 120.200 -0.257 0.000 2.447 75 E HA 0.092 4.442 4.350 -0.000 0.000 0.195 75 E C 0.037 176.447 176.600 -0.316 0.000 1.028 75 E CA 0.278 56.485 56.400 -0.322 0.000 0.876 75 E CB 0.074 29.534 29.700 -0.399 0.000 0.885 75 E HN 0.455 nan 8.360 nan 0.000 0.500 76 H N 1.784 120.903 119.070 0.081 0.000 2.680 76 H HA 0.215 4.771 4.556 0.000 0.000 0.224 76 H C 0.068 175.487 175.328 0.152 0.000 1.866 76 H CA -0.298 55.817 56.048 0.113 0.000 1.302 76 H CB -0.448 29.380 29.762 0.109 0.000 1.709 76 H HN 0.065 nan 8.280 nan 0.000 0.537 77 V N -2.130 117.902 119.914 0.197 0.000 3.103 77 V HA 0.309 4.429 4.120 -0.000 0.000 0.318 77 V C 0.493 176.668 176.094 0.134 0.000 1.114 77 V CA -1.260 61.155 62.300 0.192 0.000 1.020 77 V CB 2.860 34.794 31.823 0.184 0.000 1.085 77 V HN 0.208 nan 8.190 nan 0.000 0.446 78 D N 1.799 122.262 120.400 0.105 0.000 2.402 78 D HA 0.123 4.763 4.640 -0.000 0.000 0.235 78 D C 1.210 177.557 176.300 0.079 0.000 1.226 78 D CA 0.513 54.580 54.000 0.112 0.000 0.918 78 D CB 1.367 42.216 40.800 0.081 0.000 1.043 78 D HN 0.949 nan 8.370 nan 0.000 0.506 79 T N 0.907 115.488 114.554 0.045 0.000 3.148 79 T HA -0.037 4.313 4.350 -0.000 0.000 0.253 79 T C 1.430 175.924 174.700 -0.342 0.000 1.134 79 T CA 0.276 62.331 62.100 -0.074 0.000 1.051 79 T CB -0.274 68.582 68.868 -0.021 0.000 0.959 79 T HN 0.324 nan 8.240 nan 0.000 0.525 80 Y N 1.362 121.606 120.300 -0.094 0.000 2.347 80 Y HA 0.433 4.983 4.550 0.000 0.000 0.294 80 Y C 2.847 178.632 175.900 -0.191 0.000 1.117 80 Y CA 0.391 58.386 58.100 -0.175 0.000 1.184 80 Y CB -0.473 37.927 38.460 -0.099 0.000 1.047 80 Y HN 0.325 nan 8.280 nan 0.000 0.546 81 A N 0.018 122.845 122.820 0.013 0.000 1.930 81 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 81 A C 2.165 179.695 177.584 -0.091 0.000 1.175 81 A CA 1.196 53.219 52.037 -0.025 0.000 0.627 81 A CB -0.895 18.112 19.000 0.012 0.000 0.815 81 A HN 0.438 nan 8.150 nan 0.000 0.443 82 L N -0.816 120.336 121.223 -0.118 0.000 2.056 82 L HA -0.176 4.164 4.340 -0.000 0.000 0.207 82 L C 2.688 179.346 176.870 -0.352 0.000 1.078 82 L CA 1.846 56.614 54.840 -0.120 0.000 0.749 82 L CB -0.515 41.539 42.059 -0.009 0.000 0.901 82 L HN 0.595 nan 8.230 nan 0.000 0.433 83 E N 0.251 120.022 120.200 -0.715 0.000 2.150 83 E HA -0.265 4.085 4.350 -0.000 0.000 0.193 83 E C 1.862 178.172 176.600 -0.482 0.000 0.985 83 E CA 0.987 56.692 56.400 -1.158 0.000 0.814 83 E CB 0.235 28.933 29.700 -1.671 0.000 0.752 83 E HN 0.371 nan 8.360 nan 0.000 0.466 84 E N 0.028 120.054 120.200 -0.290 0.000 2.035 84 E HA -0.223 4.127 4.350 -0.000 0.000 0.204 84 E C 2.018 178.561 176.600 -0.094 0.000 1.025 84 E CA 2.341 58.655 56.400 -0.143 0.000 0.835 84 E CB -0.128 29.523 29.700 -0.081 0.000 0.764 84 E HN 0.286 nan 8.360 nan 0.000 0.457 85 V N -1.525 118.345 119.914 -0.074 0.000 3.510 85 V HA 0.244 4.364 4.120 -0.000 0.000 0.270 85 V C 1.646 177.742 176.094 0.003 0.000 1.201 85 V CA 0.970 63.255 62.300 -0.024 0.000 1.166 85 V CB -0.411 31.408 31.823 -0.006 0.000 0.825 85 V HN 0.306 nan 8.190 nan 0.000 0.484 86 A N 0.006 122.823 122.820 -0.005 0.000 2.259 86 A HA -0.010 4.310 4.320 -0.000 0.000 0.212 86 A C 2.276 179.908 177.584 0.081 0.000 1.178 86 A CA 1.572 53.663 52.037 0.090 0.000 0.734 86 A CB -0.575 18.564 19.000 0.231 0.000 0.774 86 A HN 0.569 nan 8.150 nan 0.000 0.481 87 S N -1.171 114.556 115.700 0.044 0.000 2.492 87 S HA 0.030 4.500 4.470 -0.000 0.000 0.218 87 S C 1.723 176.343 174.600 0.034 0.000 1.016 87 S CA 0.372 58.597 58.200 0.042 0.000 0.916 87 S CB 0.031 63.251 63.200 0.033 0.000 0.791 87 S HN 0.609 nan 8.310 nan 0.000 0.513 88 E N 0.493 120.711 120.200 0.030 0.000 2.057 88 E HA 0.191 4.541 4.350 -0.000 0.000 0.190 88 E C 0.586 177.205 176.600 0.032 0.000 0.969 88 E CA 0.482 56.898 56.400 0.026 0.000 0.812 88 E CB -0.423 29.289 29.700 0.020 0.000 0.777 88 E HN 0.249 nan 8.360 nan 0.000 0.455 89 V N 0.863 120.800 119.914 0.039 0.000 2.864 89 V HA 0.257 4.377 4.120 -0.000 0.000 0.314 89 V C -0.778 175.351 176.094 0.058 0.000 1.073 89 V CA -0.892 61.434 62.300 0.043 0.000 0.956 89 V CB 2.036 33.883 31.823 0.041 0.000 1.023 89 V HN -0.031 nan 8.190 nan 0.000 0.435 90 K N 4.493 124.924 120.400 0.051 0.000 2.298 90 K HA 0.501 4.821 4.320 -0.000 0.000 0.280 90 K C -0.832 175.806 176.600 0.064 0.000 1.032 90 K CA 0.214 56.534 56.287 0.055 0.000 0.958 90 K CB 0.814 33.337 32.500 0.038 0.000 0.978 90 K HN 0.477 nan 8.250 nan 0.000 0.472 91 I N 3.150 123.769 120.570 0.082 0.000 2.418 91 I HA 0.208 4.378 4.170 -0.000 0.000 0.287 91 I C -0.591 175.564 176.117 0.064 0.000 1.008 91 I CA -0.584 60.772 61.300 0.093 0.000 1.104 91 I CB 1.578 39.678 38.000 0.167 0.000 1.264 91 I HN 0.481 nan 8.210 nan 0.000 0.438 92 E N 7.156 127.385 120.200 0.047 0.000 2.263 92 E HA 0.443 4.793 4.350 -0.000 0.000 0.268 92 E C -2.579 174.040 176.600 0.032 0.000 0.884 92 E CA -1.913 54.505 56.400 0.030 0.000 0.766 92 E CB 2.412 32.115 29.700 0.005 0.000 1.196 92 E HN 0.178 nan 8.360 nan 0.000 0.416 93 P HA 0.045 nan 4.420 nan 0.000 0.275 93 P C -0.159 177.141 177.300 0.000 0.000 1.266 93 P CA -0.309 62.798 63.100 0.011 0.000 0.793 93 P CB 0.488 32.161 31.700 -0.044 0.000 1.074 94 S N 0.738 116.424 115.700 -0.023 0.000 2.566 94 S HA -0.031 4.439 4.470 -0.000 0.000 0.280 94 S C 1.294 175.818 174.600 -0.127 0.000 1.343 94 S CA -0.505 57.613 58.200 -0.137 0.000 1.036 94 S CB -0.135 62.883 63.200 -0.303 0.000 0.866 94 S HN 0.683 nan 8.310 nan 0.000 0.526 95 W N 1.554 122.842 121.300 -0.021 0.000 2.425 95 W HA -0.108 4.552 4.660 -0.000 0.000 0.277 95 W C 1.508 177.986 176.519 -0.068 0.000 1.231 95 W CA 0.822 58.134 57.345 -0.054 0.000 1.248 95 W CB -0.962 28.456 29.460 -0.069 0.000 1.117 95 W HN 0.728 nan 8.180 nan 0.000 0.568 96 Q N 1.166 120.516 119.800 -0.750 0.000 2.046 96 Q HA -0.114 4.226 4.340 -0.000 0.000 0.200 96 Q C 2.777 178.678 176.000 -0.166 0.000 0.975 96 Q CA 2.284 57.750 55.803 -0.561 0.000 0.836 96 Q CB -0.365 27.856 28.738 -0.863 0.000 0.896 96 Q HN 0.312 nan 8.270 nan 0.000 0.428 97 A N 0.716 123.456 122.820 -0.133 0.000 1.858 97 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 97 A C 1.957 179.503 177.584 -0.064 0.000 1.190 97 A CA 1.395 53.440 52.037 0.013 0.000 0.617 97 A CB -0.725 18.299 19.000 0.040 0.000 0.827 97 A HN 0.354 nan 8.150 nan 0.000 0.443 98 I N -0.950 119.584 120.570 -0.059 0.000 2.361 98 I HA -0.214 3.956 4.170 -0.000 0.000 0.251 98 I C 2.636 178.751 176.117 -0.004 0.000 1.133 98 I CA 1.472 62.736 61.300 -0.061 0.000 1.413 98 I CB -0.223 37.763 38.000 -0.024 0.000 1.073 98 I HN 0.349 nan 8.210 nan 0.000 0.424 99 R N 0.238 120.766 120.500 0.048 0.000 2.073 99 R HA -0.127 4.213 4.340 -0.000 0.000 0.229 99 R C 2.256 178.600 176.300 0.073 0.000 1.120 99 R CA 1.794 57.939 56.100 0.075 0.000 0.967 99 R CB -0.217 30.142 30.300 0.099 0.000 0.862 99 R HN 0.214 nan 8.270 nan 0.000 0.436 100 T N 1.259 115.845 114.554 0.054 0.000 2.674 100 T HA -0.099 4.251 4.350 -0.000 0.000 0.265 100 T C 1.817 176.569 174.700 0.086 0.000 1.039 100 T CA 1.601 63.745 62.100 0.074 0.000 1.150 100 T CB -0.143 68.774 68.868 0.082 0.000 0.864 100 T HN 0.177 nan 8.240 nan 0.000 0.427 101 I N 0.919 121.502 120.570 0.021 0.000 2.208 101 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 101 I C 2.770 178.897 176.117 0.016 0.000 1.097 101 I CA 1.392 62.671 61.300 -0.036 0.000 1.363 101 I CB -0.393 37.468 38.000 -0.232 0.000 1.051 101 I HN 0.274 nan 8.210 nan 0.000 0.413 102 Q N 0.319 120.140 119.800 0.034 0.000 2.297 102 Q HA -0.169 4.171 4.340 -0.000 0.000 0.208 102 Q C 0.691 176.790 176.000 0.166 0.000 0.981 102 Q CA 0.784 56.649 55.803 0.103 0.000 0.876 102 Q CB -0.012 28.806 28.738 0.133 0.000 0.921 102 Q HN 0.326 nan 8.270 nan 0.000 0.446 103 N N 0.130 118.913 118.700 0.139 0.000 2.558 103 N HA 0.061 4.801 4.740 -0.000 0.000 0.242 103 N C -0.261 175.325 175.510 0.126 0.000 0.979 103 N CA -0.028 53.117 53.050 0.159 0.000 0.931 103 N CB 0.868 39.454 38.487 0.165 0.000 1.122 103 N HN -0.026 nan 8.380 nan 0.000 0.508 104 K N 1.790 122.278 120.400 0.147 0.000 2.113 104 K HA -0.176 4.144 4.320 -0.000 0.000 0.208 104 K C 1.312 177.841 176.600 -0.118 0.000 1.047 104 K CA 1.454 57.791 56.287 0.083 0.000 0.928 104 K CB -0.122 32.505 32.500 0.211 0.000 0.716 104 K HN 0.429 nan 8.250 nan 0.000 0.446 105 F N 2.533 122.277 119.950 -0.344 0.000 2.113 105 F HA -0.161 4.366 4.527 0.000 0.000 0.297 105 F C 1.744 177.412 175.800 -0.220 0.000 1.103 105 F CA 1.384 59.056 58.000 -0.546 0.000 1.248 105 F CB -0.278 38.499 39.000 -0.373 0.000 0.999 105 F HN 0.013 nan 8.300 nan 0.000 0.475 106 N N 0.455 119.124 118.700 -0.053 0.000 2.120 106 N HA -0.224 4.516 4.740 -0.000 0.000 0.188 106 N C 1.956 177.448 175.510 -0.030 0.000 1.024 106 N CA 1.309 54.322 53.050 -0.061 0.000 0.852 106 N CB -0.796 37.737 38.487 0.077 0.000 1.003 106 N HN 0.512 nan 8.380 nan 0.000 0.424 107 Q N 1.105 120.922 119.800 0.028 0.000 2.077 107 Q HA -0.173 4.167 4.340 -0.000 0.000 0.206 107 Q C 1.592 177.651 176.000 0.099 0.000 0.989 107 Q CA 1.632 57.511 55.803 0.127 0.000 0.853 107 Q CB 0.079 28.880 28.738 0.105 0.000 0.907 107 Q HN 0.325 nan 8.270 nan 0.000 0.418 108 K N -0.236 120.140 120.400 -0.040 0.000 2.025 108 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 108 K C 2.040 178.605 176.600 -0.058 0.000 1.049 108 K CA 1.152 57.423 56.287 -0.027 0.000 0.933 108 K CB -0.009 32.473 32.500 -0.031 0.000 0.714 108 K HN 0.193 nan 8.250 nan 0.000 0.438 109 E N 0.384 120.454 120.200 -0.216 0.000 2.130 109 E HA -0.231 4.119 4.350 -0.000 0.000 0.196 109 E C 1.970 178.547 176.600 -0.039 0.000 0.998 109 E CA 1.427 57.712 56.400 -0.193 0.000 0.806 109 E CB -0.357 29.128 29.700 -0.359 0.000 0.738 109 E HN 0.399 nan 8.360 nan 0.000 0.459 110 H N 0.599 119.628 119.070 -0.068 0.000 2.326 110 H HA 0.033 4.589 4.556 -0.000 0.000 0.301 110 H C 2.177 177.558 175.328 0.088 0.000 1.081 110 H CA 1.388 57.433 56.048 -0.005 0.000 1.334 110 H CB -0.359 29.386 29.762 -0.028 0.000 1.385 110 H HN 0.033 nan 8.280 nan 0.000 0.504 111 L N -0.143 121.070 121.223 -0.017 0.000 2.191 111 L HA -0.141 4.199 4.340 -0.000 0.000 0.212 111 L C 2.681 179.557 176.870 0.011 0.000 1.103 111 L CA 1.096 55.913 54.840 -0.038 0.000 0.769 111 L CB -0.327 41.740 42.059 0.014 0.000 0.908 111 L HN 0.267 nan 8.230 nan 0.000 0.438 112 R N 0.269 120.750 120.500 -0.031 0.000 2.105 112 R HA -0.193 4.147 4.340 -0.000 0.000 0.239 112 R C 2.187 178.428 176.300 -0.099 0.000 1.135 112 R CA 1.356 57.424 56.100 -0.054 0.000 0.967 112 R CB -0.119 30.142 30.300 -0.065 0.000 0.861 112 R HN 0.308 nan 8.270 nan 0.000 0.442 113 K N -0.779 119.514 120.400 -0.178 0.000 2.280 113 K HA -0.158 4.162 4.320 -0.000 0.000 0.202 113 K C 0.834 177.130 176.600 -0.507 0.000 1.047 113 K CA 1.193 57.254 56.287 -0.376 0.000 0.942 113 K CB 0.098 32.232 32.500 -0.610 0.000 0.739 113 K HN 0.338 nan 8.250 nan 0.000 0.457 114 Y N -0.667 119.484 120.300 -0.248 0.000 2.458 114 Y HA 0.206 4.756 4.550 -0.000 0.000 0.256 114 Y C 1.124 176.941 175.900 -0.138 0.000 1.159 114 Y CA -0.058 57.920 58.100 -0.203 0.000 1.261 114 Y CB 1.064 39.374 38.460 -0.250 0.000 1.119 114 Y HN 0.109 nan 8.280 nan 0.000 0.524 115 G N 1.111 109.905 108.800 -0.011 0.000 2.182 115 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.248 115 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.248 115 G C -0.316 174.583 174.900 -0.002 0.000 1.042 115 G CA -0.366 44.724 45.100 -0.017 0.000 0.775 115 G HN 0.139 nan 8.290 nan 0.000 0.501 116 I N 1.227 121.799 120.570 0.003 0.000 2.363 116 I HA 0.235 4.405 4.170 -0.000 0.000 0.292 116 I C -1.699 174.420 176.117 0.003 0.000 1.075 116 I CA -2.927 58.373 61.300 -0.001 0.000 1.333 116 I CB 0.432 38.428 38.000 -0.006 0.000 1.415 116 I HN -0.095 nan 8.210 nan 0.000 0.502 117 P HA 0.204 nan 4.420 nan 0.000 0.264 117 P C -0.428 176.894 177.300 0.037 0.000 1.193 117 P CA 0.248 63.361 63.100 0.022 0.000 0.763 117 P CB 0.460 32.179 31.700 0.031 0.000 0.810 118 M N 0.438 120.065 119.600 0.044 0.000 2.682 118 M HA 0.719 5.199 4.480 -0.000 0.000 0.272 118 M C -1.128 175.226 176.300 0.089 0.000 1.232 118 M CA -1.484 53.862 55.300 0.078 0.000 0.849 118 M CB 1.714 34.353 32.600 0.066 0.000 1.695 118 M HN 0.134 nan 8.290 nan 0.000 0.481 119 A N 1.057 123.972 122.820 0.158 0.000 2.498 119 A HA 0.314 4.634 4.320 -0.000 0.000 0.239 119 A C -0.044 177.580 177.584 0.067 0.000 1.068 119 A CA 0.060 52.182 52.037 0.142 0.000 0.766 119 A CB -0.034 19.083 19.000 0.195 0.000 1.003 119 A HN 0.840 nan 8.150 nan 0.000 0.497 120 E N 0.766 120.984 120.200 0.030 0.000 2.408 120 E HA 0.362 4.712 4.350 -0.000 0.000 0.259 120 E C 0.143 176.777 176.600 0.058 0.000 1.110 120 E CA 0.460 56.826 56.400 -0.056 0.000 0.929 120 E CB 0.363 30.065 29.700 0.004 0.000 0.971 120 E HN 0.904 nan 8.360 nan 0.000 0.438 121 H N -0.666 118.510 119.070 0.176 0.000 2.932 121 H HA 0.541 5.097 4.556 -0.000 0.000 0.307 121 H C -0.979 174.486 175.328 0.228 0.000 1.391 121 H CA -1.309 54.885 56.048 0.243 0.000 1.130 121 H CB 1.069 31.079 29.762 0.414 0.000 1.836 121 H HN 0.244 nan 8.280 nan 0.000 0.522 122 R N 1.199 121.990 120.500 0.486 0.000 2.533 122 R HA 0.214 4.554 4.340 -0.000 0.000 0.288 122 R C -0.713 175.711 176.300 0.208 0.000 1.039 122 R CA -0.724 55.566 56.100 0.316 0.000 0.909 122 R CB 2.651 33.054 30.300 0.173 0.000 1.195 122 R HN 0.834 nan 8.270 nan 0.000 0.438 123 E N 2.418 122.670 120.200 0.088 0.000 2.343 123 E HA 0.236 4.586 4.350 -0.000 0.000 0.269 123 E C -0.801 175.739 176.600 -0.100 0.000 1.047 123 E CA -0.648 55.625 56.400 -0.213 0.000 0.874 123 E CB 0.817 30.174 29.700 -0.572 0.000 1.033 123 E HN 0.176 nan 8.360 nan 0.000 0.409 124 L N 5.479 126.636 121.223 -0.111 0.000 2.277 124 L HA 0.129 4.469 4.340 -0.000 0.000 0.284 124 L C 0.888 177.715 176.870 -0.072 0.000 1.028 124 L CA -0.106 54.698 54.840 -0.060 0.000 0.835 124 L CB 1.261 43.295 42.059 -0.041 0.000 1.215 124 L HN 0.614 nan 8.230 nan 0.000 0.425 125 V N 0.123 120.007 119.914 -0.051 0.000 2.878 125 V HA 0.075 4.195 4.120 -0.000 0.000 0.250 125 V C 1.569 177.649 176.094 -0.024 0.000 1.075 125 V CA 1.013 63.289 62.300 -0.040 0.000 1.096 125 V CB 0.011 31.820 31.823 -0.023 0.000 0.724 125 V HN 0.766 nan 8.190 nan 0.000 0.467 126 E N -0.002 120.187 120.200 -0.018 0.000 2.166 126 E HA 0.113 4.463 4.350 -0.000 0.000 0.192 126 E C 0.704 177.294 176.600 -0.017 0.000 0.967 126 E CA 0.657 57.050 56.400 -0.013 0.000 0.840 126 E CB 0.126 29.822 29.700 -0.006 0.000 0.795 126 E HN 0.668 nan 8.360 nan 0.000 0.470 127 N N 0.167 118.855 118.700 -0.021 0.000 2.782 127 N HA -0.145 4.595 4.740 -0.000 0.000 0.251 127 N C -1.205 174.291 175.510 -0.023 0.000 1.101 127 N CA 1.444 54.479 53.050 -0.026 0.000 0.764 127 N CB -1.735 36.735 38.487 -0.029 0.000 1.122 127 N HN 0.310 nan 8.380 nan 0.000 0.561 128 T N -4.060 110.485 114.554 -0.015 0.000 2.824 128 T HA 0.590 4.940 4.350 -0.000 0.000 0.280 128 T C -1.710 172.988 174.700 -0.005 0.000 0.995 128 T CA -2.030 60.064 62.100 -0.011 0.000 1.009 128 T CB 2.702 71.567 68.868 -0.005 0.000 0.955 128 T HN -0.304 nan 8.240 nan 0.000 0.452 129 P HA -0.155 nan 4.420 nan 0.000 0.217 129 P C 1.666 178.977 177.300 0.020 0.000 1.151 129 P CA 1.685 64.788 63.100 0.005 0.000 0.849 129 P CB -0.163 31.537 31.700 0.001 0.000 0.787 130 A N -0.400 122.429 122.820 0.015 0.000 1.940 130 A HA -0.260 4.060 4.320 -0.000 0.000 0.219 130 A C 2.340 179.940 177.584 0.025 0.000 1.176 130 A CA 1.805 53.855 52.037 0.021 0.000 0.631 130 A CB -1.199 17.810 19.000 0.014 0.000 0.814 130 A HN 0.213 nan 8.150 nan 0.000 0.446 131 E N -0.763 119.448 120.200 0.019 0.000 2.028 131 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 131 E C 1.935 178.551 176.600 0.027 0.000 0.988 131 E CA 1.132 57.543 56.400 0.019 0.000 0.799 131 E CB -0.190 29.515 29.700 0.009 0.000 0.755 131 E HN 0.383 nan 8.360 nan 0.000 0.447 132 L N 1.272 122.512 121.223 0.028 0.000 2.013 132 L HA -0.169 4.171 4.340 -0.000 0.000 0.212 132 L C 2.343 179.252 176.870 0.066 0.000 1.073 132 L CA 2.287 57.151 54.840 0.040 0.000 0.753 132 L CB -1.127 40.958 42.059 0.045 0.000 0.890 132 L HN 0.196 nan 8.230 nan 0.000 0.432 133 A N -0.950 121.917 122.820 0.079 0.000 1.948 133 A HA -0.291 4.029 4.320 -0.000 0.000 0.220 133 A C 2.346 179.981 177.584 0.086 0.000 1.177 133 A CA 2.111 54.215 52.037 0.111 0.000 0.636 133 A CB -0.585 18.464 19.000 0.081 0.000 0.815 133 A HN 0.409 nan 8.150 nan 0.000 0.449 134 K N -0.338 120.094 120.400 0.054 0.000 2.148 134 K HA 0.015 4.335 4.320 -0.000 0.000 0.204 134 K C 1.648 178.265 176.600 0.029 0.000 1.050 134 K CA 1.534 57.846 56.287 0.042 0.000 0.942 134 K CB -0.629 31.892 32.500 0.034 0.000 0.724 134 K HN 0.186 nan 8.250 nan 0.000 0.446 135 V N 0.156 120.081 119.914 0.019 0.000 2.379 135 V HA -0.106 4.014 4.120 -0.000 0.000 0.245 135 V C 2.192 178.253 176.094 -0.055 0.000 1.044 135 V CA 1.986 64.287 62.300 0.003 0.000 1.036 135 V CB -0.879 30.949 31.823 0.009 0.000 0.664 135 V HN 0.562 nan 8.190 nan 0.000 0.453 136 G N -0.237 108.501 108.800 -0.104 0.000 2.505 136 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.220 136 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.220 136 G C 1.388 176.188 174.900 -0.167 0.000 1.145 136 G CA 1.137 46.037 45.100 -0.333 0.000 0.761 136 G HN 0.601 nan 8.290 nan 0.000 0.571 137 E N 0.189 120.385 120.200 -0.005 0.000 2.204 137 E HA -0.143 4.207 4.350 -0.000 0.000 0.195 137 E C 2.633 179.239 176.600 0.009 0.000 0.990 137 E CA 1.119 57.539 56.400 0.032 0.000 0.821 137 E CB -0.098 29.630 29.700 0.047 0.000 0.750 137 E HN 0.670 nan 8.360 nan 0.000 0.477 138 Q N -0.039 119.756 119.800 -0.007 0.000 2.204 138 Q HA 0.073 4.413 4.340 -0.000 0.000 0.198 138 Q C 2.070 178.070 176.000 -0.000 0.000 0.946 138 Q CA 0.628 56.435 55.803 0.006 0.000 0.859 138 Q CB 0.283 29.033 28.738 0.020 0.000 0.946 138 Q HN 0.246 nan 8.270 nan 0.000 0.474 139 L N -0.245 120.957 121.223 -0.035 0.000 2.556 139 L HA 0.293 4.633 4.340 -0.000 0.000 0.226 139 L C 0.918 177.754 176.870 -0.056 0.000 1.089 139 L CA 0.238 55.063 54.840 -0.024 0.000 0.864 139 L CB -0.132 41.923 42.059 -0.008 0.000 1.067 139 L HN 0.309 nan 8.230 nan 0.000 0.477 140 G N 0.091 108.800 108.800 -0.152 0.000 2.804 140 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.230 140 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.230 140 G C -0.983 173.711 174.900 -0.342 0.000 1.386 140 G CA -0.494 44.511 45.100 -0.158 0.000 0.875 140 G HN 0.077 nan 8.290 nan 0.000 0.557 141 Y N 0.644 120.953 120.300 0.015 0.000 2.528 141 Y HA 0.680 5.230 4.550 0.000 0.000 0.335 141 Y C -0.894 174.941 175.900 -0.108 0.000 1.093 141 Y CA -1.106 56.968 58.100 -0.044 0.000 1.134 141 Y CB 1.618 40.044 38.460 -0.056 0.000 1.253 141 Y HN 0.689 nan 8.280 nan 0.000 0.478 142 P HA 0.429 nan 4.420 nan 0.000 0.297 142 P C -1.259 176.011 177.300 -0.050 0.000 1.307 142 P CA -0.358 62.717 63.100 -0.042 0.000 0.773 142 P CB 1.484 32.944 31.700 -0.400 0.000 1.265 143 L N -0.681 120.581 121.223 0.065 0.000 2.301 143 L HA 0.582 4.922 4.340 -0.000 0.000 0.264 143 L C -0.120 176.928 176.870 0.296 0.000 1.016 143 L CA -1.082 53.850 54.840 0.152 0.000 0.821 143 L CB 1.963 44.045 42.059 0.037 0.000 1.346 143 L HN 0.338 nan 8.230 nan 0.000 0.429 144 M N 2.729 122.513 119.600 0.307 0.000 2.085 144 M HA 0.428 4.908 4.480 -0.000 0.000 0.309 144 M C -1.618 174.750 176.300 0.113 0.000 0.947 144 M CA -0.394 55.072 55.300 0.277 0.000 0.918 144 M CB 1.320 34.056 32.600 0.227 0.000 1.504 144 M HN 0.328 nan 8.290 nan 0.000 0.420 145 L N 6.363 127.654 121.223 0.113 0.000 2.305 145 L HA 0.609 4.949 4.340 -0.000 0.000 0.281 145 L C -0.986 175.842 176.870 -0.069 0.000 1.085 145 L CA 0.542 55.386 54.840 0.005 0.000 0.813 145 L CB 0.486 42.587 42.059 0.070 0.000 1.157 145 L HN 0.726 nan 8.230 nan 0.000 0.436 146 K N 3.028 123.253 120.400 -0.292 0.000 2.464 146 K HA 0.531 4.851 4.320 -0.000 0.000 0.253 146 K C -0.770 175.672 176.600 -0.265 0.000 0.933 146 K CA -0.776 55.330 56.287 -0.303 0.000 0.801 146 K CB 1.642 33.880 32.500 -0.438 0.000 1.271 146 K HN 0.435 nan 8.250 nan 0.000 0.430 147 S N 1.382 117.059 115.700 -0.039 0.000 2.580 147 S HA 0.099 4.569 4.470 -0.000 0.000 0.274 147 S C 0.857 175.597 174.600 0.234 0.000 1.329 147 S CA -0.525 57.716 58.200 0.069 0.000 1.036 147 S CB 1.127 64.362 63.200 0.058 0.000 0.919 147 S HN 0.514 nan 8.310 nan 0.000 0.515 148 K N 0.753 121.306 120.400 0.256 0.000 2.076 148 K HA -0.008 4.312 4.320 -0.000 0.000 0.204 148 K C 1.117 177.855 176.600 0.229 0.000 1.051 148 K CA 0.945 57.416 56.287 0.305 0.000 0.949 148 K CB 0.017 32.652 32.500 0.224 0.000 0.726 148 K HN 0.824 nan 8.250 nan 0.000 0.443 149 T N -2.307 112.348 114.554 0.168 0.000 2.949 149 T HA 0.282 4.632 4.350 -0.000 0.000 0.287 149 T C 0.510 175.247 174.700 0.062 0.000 1.034 149 T CA -0.809 61.382 62.100 0.151 0.000 1.018 149 T CB 1.346 70.292 68.868 0.130 0.000 1.135 149 T HN 0.093 nan 8.240 nan 0.000 0.532 150 M N -2.064 117.492 119.600 -0.073 0.000 2.642 150 M HA -0.209 4.271 4.480 -0.000 0.000 0.184 150 M C 0.433 176.610 176.300 -0.205 0.000 0.572 150 M CA 0.839 55.868 55.300 -0.451 0.000 0.537 150 M CB -3.115 29.379 32.600 -0.177 0.000 1.960 150 M HN 1.006 nan 8.290 nan 0.000 0.659 151 A N 1.277 124.104 122.820 0.013 0.000 2.354 151 A HA 0.598 4.918 4.320 -0.000 0.000 0.281 151 A C -0.233 177.531 177.584 0.301 0.000 1.174 151 A CA -0.158 51.949 52.037 0.116 0.000 0.828 151 A CB 0.086 19.176 19.000 0.151 0.000 1.099 151 A HN 0.683 nan 8.150 nan 0.000 0.516 152 Y N -0.954 119.406 120.300 0.100 0.000 2.592 152 Y HA 0.520 5.070 4.550 0.000 0.000 0.334 152 Y C -0.158 175.786 175.900 0.074 0.000 1.136 152 Y CA -1.134 57.036 58.100 0.118 0.000 1.042 152 Y CB 0.958 39.507 38.460 0.148 0.000 1.325 152 Y HN 0.618 nan 8.280 nan 0.000 0.457 153 D N 1.716 122.189 120.400 0.123 0.000 3.059 153 D HA -0.205 4.435 4.640 -0.000 0.000 0.213 153 D C 1.367 177.644 176.300 -0.038 0.000 1.144 153 D CA 2.614 56.636 54.000 0.036 0.000 0.975 153 D CB -1.270 39.560 40.800 0.050 0.000 1.125 153 D HN 1.913 nan 8.370 nan 0.000 0.412 154 G N -0.239 108.535 108.800 -0.043 0.000 2.155 154 G HA2 -0.450 3.510 3.960 -0.000 0.000 0.257 154 G HA3 -0.450 3.510 3.960 -0.000 0.000 0.257 154 G C 1.049 175.912 174.900 -0.063 0.000 0.983 154 G CA 0.816 45.903 45.100 -0.021 0.000 0.676 154 G HN 0.520 nan 8.290 nan 0.000 0.528 155 R N 0.070 120.464 120.500 -0.178 0.000 2.285 155 R HA 0.124 4.464 4.340 -0.000 0.000 0.213 155 R C 2.299 178.537 176.300 -0.104 0.000 1.068 155 R CA 1.006 57.002 56.100 -0.174 0.000 1.004 155 R CB 0.007 30.097 30.300 -0.349 0.000 0.873 155 R HN 0.412 nan 8.270 nan 0.000 0.467 156 G N -0.253 108.495 108.800 -0.087 0.000 3.805 156 G HA2 0.095 4.055 3.960 -0.000 0.000 0.290 156 G HA3 0.095 4.055 3.960 -0.000 0.000 0.290 156 G C -0.499 174.409 174.900 0.012 0.000 1.077 156 G CA -0.379 44.701 45.100 -0.032 0.000 0.852 156 G HN 0.062 nan 8.290 nan 0.000 0.531 157 N N 0.025 118.749 118.700 0.041 0.000 2.380 157 N HA 0.684 5.424 4.740 -0.000 0.000 0.290 157 N C -1.884 173.740 175.510 0.189 0.000 1.236 157 N CA -0.594 52.505 53.050 0.082 0.000 0.780 157 N CB 2.333 40.858 38.487 0.063 0.000 1.438 157 N HN 0.048 nan 8.380 nan 0.000 0.491 158 F N 0.282 120.244 119.950 0.019 0.000 2.651 158 F HA 0.293 4.820 4.527 -0.000 0.000 0.329 158 F C -0.485 175.360 175.800 0.075 0.000 1.186 158 F CA -0.846 57.176 58.000 0.038 0.000 1.046 158 F CB 1.388 40.399 39.000 0.018 0.000 1.296 158 F HN 0.304 nan 8.300 nan 0.000 0.497 159 R N 5.286 125.681 120.500 -0.174 0.000 2.347 159 R HA 0.553 4.893 4.340 -0.000 0.000 0.304 159 R C -1.554 174.730 176.300 -0.028 0.000 1.072 159 R CA -0.203 55.891 56.100 -0.011 0.000 0.980 159 R CB 0.835 31.116 30.300 -0.032 0.000 0.986 159 R HN 0.511 nan 8.270 nan 0.000 0.448 160 V N 6.607 126.618 119.914 0.162 0.000 2.259 160 V HA 0.086 4.206 4.120 -0.000 0.000 0.267 160 V C 0.576 176.782 176.094 0.186 0.000 1.051 160 V CA -0.679 61.768 62.300 0.245 0.000 0.830 160 V CB 0.804 32.831 31.823 0.340 0.000 1.080 160 V HN 0.850 nan 8.190 nan 0.000 0.467 161 N N 2.500 121.212 118.700 0.020 0.000 2.244 161 N HA -0.062 4.678 4.740 -0.000 0.000 0.183 161 N C 0.836 176.233 175.510 -0.188 0.000 1.016 161 N CA 1.118 54.126 53.050 -0.071 0.000 0.866 161 N CB 0.255 38.655 38.487 -0.146 0.000 0.980 161 N HN 0.752 nan 8.380 nan 0.000 0.430 162 S N -1.818 113.672 115.700 -0.350 0.000 2.596 162 S HA 0.215 4.685 4.470 -0.000 0.000 0.270 162 S C 0.565 174.730 174.600 -0.725 0.000 1.155 162 S CA -0.831 56.893 58.200 -0.793 0.000 0.827 162 S CB 2.476 65.440 63.200 -0.393 0.000 1.130 162 S HN 0.028 nan 8.310 nan 0.000 0.467 163 Q N 0.743 120.057 119.800 -0.810 0.000 2.242 163 Q HA -0.240 4.100 4.340 -0.000 0.000 0.211 163 Q C 0.391 176.327 176.000 -0.107 0.000 0.992 163 Q CA 2.617 58.259 55.803 -0.268 0.000 0.889 163 Q CB -0.513 28.147 28.738 -0.129 0.000 0.913 163 Q HN 0.875 nan 8.270 nan 0.000 0.422 164 D N -1.186 119.135 120.400 -0.132 0.000 2.561 164 D HA 0.021 4.661 4.640 -0.000 0.000 0.232 164 D C -0.094 176.192 176.300 -0.023 0.000 1.198 164 D CA 0.036 54.001 54.000 -0.059 0.000 0.826 164 D CB 0.344 41.115 40.800 -0.048 0.000 0.992 164 D HN 0.216 nan 8.370 nan 0.000 0.490 165 D N -0.078 120.326 120.400 0.007 0.000 2.449 165 D HA 0.124 4.764 4.640 -0.000 0.000 0.210 165 D C 2.117 178.465 176.300 0.079 0.000 1.094 165 D CA -0.154 53.900 54.000 0.091 0.000 0.846 165 D CB 0.800 41.692 40.800 0.153 0.000 1.003 165 D HN 0.232 nan 8.370 nan 0.000 0.504 166 I N 2.394 122.995 120.570 0.051 0.000 2.091 166 I HA -0.267 3.903 4.170 -0.000 0.000 0.240 166 I C -0.563 175.527 176.117 -0.044 0.000 1.046 166 I CA 1.826 63.141 61.300 0.025 0.000 1.306 166 I CB -1.778 36.252 38.000 0.051 0.000 1.018 166 I HN 0.032 nan 8.210 nan 0.000 0.404 167 P HA -0.210 nan 4.420 nan 0.000 0.214 167 P C 1.489 178.720 177.300 -0.116 0.000 1.163 167 P CA 1.606 64.670 63.100 -0.061 0.000 0.889 167 P CB -0.111 31.568 31.700 -0.035 0.000 0.790 168 E N -0.371 119.762 120.200 -0.112 0.000 2.049 168 E HA -0.260 4.090 4.350 -0.000 0.000 0.198 168 E C 2.026 178.298 176.600 -0.547 0.000 1.007 168 E CA 1.548 57.837 56.400 -0.186 0.000 0.809 168 E CB -0.630 29.071 29.700 0.002 0.000 0.749 168 E HN 0.083 nan 8.360 nan 0.000 0.450 169 A N 1.004 123.367 122.820 -0.763 0.000 1.865 169 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 169 A C 2.254 179.504 177.584 -0.557 0.000 1.191 169 A CA 1.529 52.875 52.037 -1.152 0.000 0.623 169 A CB -0.897 17.834 19.000 -0.447 0.000 0.826 169 A HN 0.333 nan 8.150 nan 0.000 0.444 170 L N -0.949 120.097 121.223 -0.295 0.000 2.079 170 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 170 L C 2.662 179.430 176.870 -0.170 0.000 1.081 170 L CA 1.556 56.290 54.840 -0.177 0.000 0.752 170 L CB -0.413 41.585 42.059 -0.102 0.000 0.896 170 L HN 0.440 nan 8.230 nan 0.000 0.433 171 E N -0.400 119.687 120.200 -0.189 0.000 2.299 171 E HA -0.047 4.303 4.350 -0.000 0.000 0.193 171 E C 2.127 178.636 176.600 -0.153 0.000 0.998 171 E CA 0.828 57.144 56.400 -0.139 0.000 0.851 171 E CB 0.277 29.914 29.700 -0.105 0.000 0.795 171 E HN 0.417 nan 8.360 nan 0.000 0.492 172 A N 0.707 123.372 122.820 -0.258 0.000 1.969 172 A HA -0.047 4.273 4.320 -0.000 0.000 0.218 172 A C 1.628 179.152 177.584 -0.100 0.000 1.169 172 A CA 0.658 52.592 52.037 -0.171 0.000 0.635 172 A CB -0.138 18.718 19.000 -0.239 0.000 0.810 172 A HN 0.149 nan 8.150 nan 0.000 0.445 173 L N 0.742 121.883 121.223 -0.137 0.000 2.956 173 L HA 0.203 4.543 4.340 -0.000 0.000 0.232 173 L C -0.726 176.102 176.870 -0.070 0.000 1.291 173 L CA -0.499 54.294 54.840 -0.077 0.000 1.122 173 L CB 0.029 42.047 42.059 -0.068 0.000 1.461 173 L HN 0.153 nan 8.230 nan 0.000 0.470 174 K N 0.506 120.870 120.400 -0.061 0.000 2.401 174 K HA 0.125 4.445 4.320 -0.000 0.000 0.278 174 K C 0.314 176.894 176.600 -0.033 0.000 1.018 174 K CA -0.083 56.175 56.287 -0.049 0.000 0.981 174 K CB 0.394 32.871 32.500 -0.039 0.000 0.933 174 K HN 0.173 nan 8.250 nan 0.000 0.477 175 D N -0.045 120.338 120.400 -0.030 0.000 2.837 175 D HA -0.188 4.452 4.640 -0.000 0.000 0.195 175 D C -0.451 175.840 176.300 -0.015 0.000 1.033 175 D CA 1.384 55.372 54.000 -0.020 0.000 1.021 175 D CB -0.510 40.280 40.800 -0.016 0.000 1.101 175 D HN 0.705 nan 8.370 nan 0.000 0.431 176 R N -0.000 120.490 120.500 -0.016 0.000 2.720 176 R HA 0.686 5.026 4.340 -0.000 0.000 0.272 176 R C -2.909 173.389 176.300 -0.004 0.000 0.991 176 R CA -1.708 54.389 56.100 -0.004 0.000 1.010 176 R CB 0.327 30.629 30.300 0.004 0.000 1.141 176 R HN -0.130 nan 8.270 nan 0.000 0.494 177 P HA 0.208 nan 4.420 nan 0.000 0.268 177 P C -0.731 176.575 177.300 0.011 0.000 1.205 177 P CA -0.013 63.087 63.100 0.000 0.000 0.771 177 P CB 0.581 32.292 31.700 0.018 0.000 0.858 178 L N 2.965 124.179 121.223 -0.015 0.000 2.341 178 L HA 0.610 4.950 4.340 -0.000 0.000 0.254 178 L C -0.662 176.208 176.870 -0.000 0.000 1.040 178 L CA -0.982 53.854 54.840 -0.007 0.000 0.837 178 L CB 1.533 43.560 42.059 -0.053 0.000 1.425 178 L HN 0.377 nan 8.230 nan 0.000 0.414 179 Y N -0.479 119.763 120.300 -0.096 0.000 2.553 179 Y HA 0.920 5.470 4.550 0.000 0.000 0.347 179 Y C -0.844 175.065 175.900 0.014 0.000 1.019 179 Y CA -1.729 56.301 58.100 -0.117 0.000 1.032 179 Y CB 1.526 39.880 38.460 -0.178 0.000 1.284 179 Y HN 0.573 nan 8.280 nan 0.000 0.466 180 A N 2.403 125.221 122.820 -0.004 0.000 2.288 180 A HA 0.585 4.905 4.320 -0.000 0.000 0.320 180 A C -0.814 176.848 177.584 0.130 0.000 1.217 180 A CA -0.675 51.355 52.037 -0.010 0.000 0.840 180 A CB 0.814 19.834 19.000 0.035 0.000 1.179 180 A HN 0.838 nan 8.150 nan 0.000 0.504 181 E N 1.772 122.024 120.200 0.086 0.000 2.183 181 E HA 0.417 4.767 4.350 -0.000 0.000 0.271 181 E C -0.264 176.442 176.600 0.175 0.000 0.919 181 E CA -0.768 55.763 56.400 0.218 0.000 0.781 181 E CB 1.040 30.883 29.700 0.237 0.000 1.140 181 E HN 0.598 nan 8.360 nan 0.000 0.402 182 K N 3.847 124.353 120.400 0.176 0.000 2.355 182 K HA -0.028 4.292 4.320 -0.000 0.000 0.270 182 K C -0.640 176.046 176.600 0.143 0.000 1.003 182 K CA -0.361 56.012 56.287 0.144 0.000 0.957 182 K CB 0.498 33.069 32.500 0.118 0.000 0.939 182 K HN 0.477 nan 8.250 nan 0.000 0.482 183 W N 3.496 124.735 121.300 -0.101 0.000 2.264 183 W HA 0.197 4.857 4.660 0.000 0.000 0.331 183 W C -0.701 175.630 176.519 -0.314 0.000 1.364 183 W CA -0.339 56.850 57.345 -0.260 0.000 1.253 183 W CB 0.474 29.657 29.460 -0.461 0.000 1.215 183 W HN 0.700 nan 8.180 nan 0.000 0.561 184 A N 6.886 129.116 122.820 -0.983 0.000 2.253 184 A HA 0.294 4.614 4.320 -0.000 0.000 0.316 184 A C -1.554 175.509 177.584 -0.868 0.000 1.327 184 A CA -0.483 51.093 52.037 -0.769 0.000 0.917 184 A CB 0.152 18.343 19.000 -1.347 0.000 1.162 184 A HN 0.572 nan 8.150 nan 0.000 0.535 185 Y N 3.565 123.697 120.300 -0.282 0.000 2.724 185 Y HA 0.330 4.880 4.550 -0.000 0.000 0.332 185 Y C -0.009 175.760 175.900 -0.217 0.000 1.276 185 Y CA -0.479 57.502 58.100 -0.198 0.000 1.597 185 Y CB -0.546 37.914 38.460 0.001 0.000 1.584 185 Y HN 0.629 nan 8.280 nan 0.000 0.478 186 F N -0.335 119.530 119.950 -0.141 0.000 2.377 186 F HA 0.436 4.963 4.527 0.000 0.000 0.328 186 F C 1.011 176.830 175.800 0.032 0.000 1.094 186 F CA -1.464 56.502 58.000 -0.057 0.000 1.093 186 F CB 1.066 40.023 39.000 -0.073 0.000 1.214 186 F HN 0.193 nan 8.300 nan 0.000 0.518 187 K N 1.852 122.410 120.400 0.264 0.000 2.356 187 K HA 0.323 4.643 4.320 -0.000 0.000 0.195 187 K C -0.054 176.715 176.600 0.283 0.000 1.037 187 K CA 0.484 56.878 56.287 0.179 0.000 1.014 187 K CB 0.390 32.960 32.500 0.116 0.000 0.815 187 K HN 0.916 nan 8.250 nan 0.000 0.507 188 M N 0.318 120.170 119.600 0.419 0.000 2.694 188 M HA 0.251 4.731 4.480 -0.000 0.000 0.276 188 M C -2.221 174.167 176.300 0.148 0.000 1.167 188 M CA -0.492 54.997 55.300 0.314 0.000 0.849 188 M CB 2.190 34.883 32.600 0.155 0.000 1.705 188 M HN 0.016 nan 8.290 nan 0.000 0.504 189 E N 2.648 122.842 120.200 -0.011 0.000 2.202 189 E HA 0.762 5.112 4.350 -0.000 0.000 0.272 189 E C -1.459 175.105 176.600 -0.059 0.000 0.951 189 E CA -0.825 55.482 56.400 -0.155 0.000 0.813 189 E CB 2.312 31.829 29.700 -0.306 0.000 1.151 189 E HN 0.559 nan 8.360 nan 0.000 0.398 190 L N 0.901 122.073 121.223 -0.085 0.000 2.333 190 L HA 0.879 5.219 4.340 -0.000 0.000 0.263 190 L C -0.663 176.153 176.870 -0.089 0.000 1.014 190 L CA -1.003 53.803 54.840 -0.057 0.000 0.820 190 L CB 1.989 44.026 42.059 -0.037 0.000 1.352 190 L HN 0.620 nan 8.230 nan 0.000 0.421 191 A N 1.018 123.803 122.820 -0.058 0.000 2.572 191 A HA 0.898 5.218 4.320 -0.000 0.000 0.295 191 A C -1.644 175.921 177.584 -0.032 0.000 1.072 191 A CA -0.538 51.458 52.037 -0.068 0.000 0.691 191 A CB 2.196 21.168 19.000 -0.047 0.000 1.291 191 A HN 0.339 nan 8.150 nan 0.000 0.404 192 V N 2.689 122.577 119.914 -0.044 0.000 2.668 192 V HA 0.340 4.460 4.120 -0.000 0.000 0.304 192 V C -0.984 175.106 176.094 -0.008 0.000 1.071 192 V CA -0.489 61.814 62.300 0.006 0.000 0.894 192 V CB 1.792 33.620 31.823 0.009 0.000 1.008 192 V HN 0.757 nan 8.190 nan 0.000 0.425 193 I N 5.261 125.858 120.570 0.045 0.000 2.352 193 I HA 0.388 4.558 4.170 -0.000 0.000 0.290 193 I C 0.021 176.247 176.117 0.182 0.000 1.036 193 I CA -0.077 61.242 61.300 0.031 0.000 1.336 193 I CB 1.450 39.364 38.000 -0.144 0.000 1.407 193 I HN 0.245 nan 8.210 nan 0.000 0.497 194 V N 7.408 127.399 119.914 0.128 0.000 2.513 194 V HA 0.439 4.559 4.120 -0.000 0.000 0.299 194 V C 0.038 176.237 176.094 0.175 0.000 1.035 194 V CA -0.762 61.609 62.300 0.118 0.000 0.889 194 V CB 2.449 34.287 31.823 0.025 0.000 0.988 194 V HN 0.406 nan 8.190 nan 0.000 0.440 195 V N 4.179 124.170 119.914 0.128 0.000 2.357 195 V HA 0.414 4.534 4.120 -0.000 0.000 0.284 195 V C -0.035 176.112 176.094 0.088 0.000 1.018 195 V CA -0.823 61.558 62.300 0.134 0.000 0.841 195 V CB 1.376 33.247 31.823 0.080 0.000 0.991 195 V HN 0.829 nan 8.190 nan 0.000 0.437 196 K N 3.732 124.223 120.400 0.152 0.000 2.264 196 K HA 0.499 4.819 4.320 -0.000 0.000 0.277 196 K C 0.382 177.024 176.600 0.070 0.000 1.067 196 K CA -0.246 56.096 56.287 0.092 0.000 0.900 196 K CB 0.902 33.475 32.500 0.122 0.000 1.124 196 K HN 0.916 nan 8.250 nan 0.000 0.469 197 T N -0.298 114.269 114.554 0.022 0.000 2.923 197 T HA 0.214 4.564 4.350 -0.000 0.000 0.281 197 T C 1.231 175.932 174.700 0.001 0.000 0.995 197 T CA -0.736 61.367 62.100 0.006 0.000 0.985 197 T CB 1.363 70.223 68.868 -0.013 0.000 1.114 197 T HN 0.573 nan 8.240 nan 0.000 0.548 198 K N -0.148 120.249 120.400 -0.006 0.000 2.113 198 K HA -0.157 4.163 4.320 -0.000 0.000 0.208 198 K C 0.628 177.222 176.600 -0.011 0.000 1.047 198 K CA 1.977 58.261 56.287 -0.007 0.000 0.928 198 K CB -0.102 32.392 32.500 -0.010 0.000 0.716 198 K HN 0.629 nan 8.250 nan 0.000 0.446 199 D N -0.747 119.643 120.400 -0.016 0.000 2.503 199 D HA 0.084 4.724 4.640 -0.000 0.000 0.218 199 D C -0.283 176.003 176.300 -0.024 0.000 1.183 199 D CA 0.118 54.106 54.000 -0.020 0.000 0.827 199 D CB 1.088 41.875 40.800 -0.022 0.000 1.034 199 D HN 0.240 nan 8.370 nan 0.000 0.510 200 E N -0.231 119.955 120.200 -0.024 0.000 2.439 200 E HA 0.370 4.720 4.350 -0.000 0.000 0.279 200 E C -1.884 174.697 176.600 -0.032 0.000 1.077 200 E CA -0.672 55.710 56.400 -0.030 0.000 0.849 200 E CB 2.315 31.995 29.700 -0.033 0.000 1.408 200 E HN -0.276 nan 8.360 nan 0.000 0.457 201 V N 2.779 122.668 119.914 -0.041 0.000 2.409 201 V HA 0.466 4.586 4.120 -0.000 0.000 0.290 201 V C -0.580 175.486 176.094 -0.046 0.000 1.017 201 V CA -0.537 61.734 62.300 -0.048 0.000 0.841 201 V CB 0.884 32.665 31.823 -0.071 0.000 1.003 201 V HN 0.485 nan 8.190 nan 0.000 0.426 202 L N 3.627 124.826 121.223 -0.041 0.000 2.301 202 L HA 0.965 5.305 4.340 -0.000 0.000 0.264 202 L C -0.016 176.829 176.870 -0.041 0.000 1.016 202 L CA -0.549 54.258 54.840 -0.056 0.000 0.821 202 L CB 2.457 44.465 42.059 -0.086 0.000 1.346 202 L HN 0.734 nan 8.230 nan 0.000 0.429 203 S N -1.156 114.511 115.700 -0.055 0.000 2.537 203 S HA 0.624 5.094 4.470 -0.000 0.000 0.270 203 S C -1.131 173.466 174.600 -0.006 0.000 1.142 203 S CA -0.837 57.370 58.200 0.011 0.000 0.870 203 S CB 1.121 64.340 63.200 0.032 0.000 1.112 203 S HN 0.374 nan 8.310 nan 0.000 0.466 204 Y N 1.166 121.477 120.300 0.018 0.000 2.240 204 Y HA 0.461 5.011 4.550 0.000 0.000 0.341 204 Y C -2.086 173.848 175.900 0.057 0.000 1.326 204 Y CA -1.617 56.514 58.100 0.051 0.000 1.569 204 Y CB 0.210 38.715 38.460 0.075 0.000 1.426 204 Y HN 0.453 nan 8.280 nan 0.000 0.587 205 P HA 0.059 nan 4.420 nan 0.000 0.272 205 P C -0.936 176.429 177.300 0.109 0.000 1.223 205 P CA -0.147 63.042 63.100 0.149 0.000 0.784 205 P CB 0.396 32.180 31.700 0.140 0.000 0.923 206 T N 1.314 115.899 114.554 0.051 0.000 2.851 206 T HA 0.360 4.710 4.350 -0.000 0.000 0.298 206 T C 0.357 175.050 174.700 -0.011 0.000 0.977 206 T CA -0.224 61.888 62.100 0.020 0.000 1.126 206 T CB -0.012 68.862 68.868 0.010 0.000 0.916 206 T HN 0.295 nan 8.240 nan 0.000 0.529 207 V N 0.907 120.801 119.914 -0.032 0.000 3.166 207 V HA 0.673 4.793 4.120 -0.000 0.000 0.317 207 V C -0.359 175.723 176.094 -0.019 0.000 1.136 207 V CA -1.225 61.029 62.300 -0.076 0.000 1.035 207 V CB 2.010 33.711 31.823 -0.204 0.000 1.110 207 V HN 0.834 nan 8.190 nan 0.000 0.450 208 E N 1.601 121.816 120.200 0.025 0.000 2.109 208 E HA 0.482 4.832 4.350 -0.000 0.000 0.278 208 E C -0.545 176.122 176.600 0.112 0.000 0.954 208 E CA -0.417 56.032 56.400 0.081 0.000 0.779 208 E CB 1.217 31.000 29.700 0.137 0.000 1.093 208 E HN 1.035 nan 8.360 nan 0.000 0.401 209 T N 0.521 115.110 114.554 0.058 0.000 2.795 209 T HA 0.470 4.820 4.350 -0.000 0.000 0.282 209 T C -0.253 174.492 174.700 0.076 0.000 0.980 209 T CA -0.793 61.334 62.100 0.045 0.000 1.012 209 T CB 1.363 70.230 68.868 -0.001 0.000 0.936 209 T HN 0.109 nan 8.240 nan 0.000 0.457 210 V N 3.706 123.678 119.914 0.096 0.000 2.378 210 V HA 0.401 4.521 4.120 -0.000 0.000 0.288 210 V C -0.464 175.678 176.094 0.081 0.000 1.016 210 V CA -0.780 61.593 62.300 0.121 0.000 0.840 210 V CB 1.312 33.251 31.823 0.192 0.000 0.994 210 V HN 0.838 nan 8.190 nan 0.000 0.431 211 Q N 2.739 122.590 119.800 0.084 0.000 2.221 211 Q HA 0.672 5.012 4.340 -0.000 0.000 0.242 211 Q C -0.329 175.721 176.000 0.084 0.000 0.940 211 Q CA -0.276 55.571 55.803 0.072 0.000 0.896 211 Q CB 1.518 30.302 28.738 0.078 0.000 1.226 211 Q HN 0.820 nan 8.270 nan 0.000 0.463 212 E N 0.858 121.100 120.200 0.070 0.000 2.307 212 E HA 0.215 4.565 4.350 -0.000 0.000 0.280 212 E C -1.227 175.408 176.600 0.058 0.000 0.900 212 E CA -0.272 56.169 56.400 0.068 0.000 0.790 212 E CB 0.665 30.403 29.700 0.064 0.000 1.261 212 E HN 0.556 nan 8.360 nan 0.000 0.405 213 D N 3.262 123.696 120.400 0.057 0.000 2.981 213 D HA -0.180 4.460 4.640 -0.000 0.000 0.223 213 D C -0.027 176.300 176.300 0.045 0.000 1.151 213 D CA 1.413 55.440 54.000 0.045 0.000 0.827 213 D CB -1.494 39.330 40.800 0.040 0.000 1.101 213 D HN 0.524 nan 8.370 nan 0.000 0.426 214 S N -2.267 113.468 115.700 0.057 0.000 2.857 214 S HA -0.259 4.211 4.470 -0.000 0.000 0.268 214 S C 0.407 175.037 174.600 0.050 0.000 1.297 214 S CA 1.178 59.412 58.200 0.056 0.000 1.280 214 S CB -0.856 62.368 63.200 0.042 0.000 1.562 214 S HN 0.561 nan 8.310 nan 0.000 0.661 215 I N 0.818 121.418 120.570 0.050 0.000 2.412 215 I HA 0.346 4.516 4.170 -0.000 0.000 0.296 215 I C 1.001 177.140 176.117 0.037 0.000 0.987 215 I CA -0.712 60.616 61.300 0.046 0.000 1.180 215 I CB 1.397 39.428 38.000 0.052 0.000 1.340 215 I HN 0.318 nan 8.210 nan 0.000 0.455 216 C N 6.608 125.918 119.300 0.016 0.000 2.517 216 C HA -0.024 4.436 4.460 -0.000 0.000 0.403 216 C C 1.619 176.615 174.990 0.010 0.000 1.467 216 C CA 0.516 59.531 59.018 -0.004 0.000 1.542 216 C CB -0.872 26.833 27.740 -0.058 0.000 2.482 216 C HN 0.981 nan 8.230 nan 0.000 0.610 217 K N 3.429 123.840 120.400 0.019 0.000 2.325 217 K HA 0.346 4.666 4.320 -0.000 0.000 0.203 217 K C -0.113 176.487 176.600 -0.001 0.000 1.128 217 K CA 0.293 56.595 56.287 0.025 0.000 0.931 217 K CB 0.176 32.703 32.500 0.045 0.000 1.125 217 K HN 0.738 nan 8.250 nan 0.000 0.487 218 L N 0.756 121.973 121.223 -0.010 0.000 2.359 218 L HA 0.494 4.834 4.340 -0.000 0.000 0.256 218 L C -1.304 175.493 176.870 -0.122 0.000 1.026 218 L CA -1.156 53.625 54.840 -0.098 0.000 0.828 218 L CB 2.553 44.541 42.059 -0.118 0.000 1.406 218 L HN -0.246 nan 8.230 nan 0.000 0.413 219 V N 0.643 120.400 119.914 -0.263 0.000 2.808 219 V HA 0.435 4.555 4.120 -0.000 0.000 0.308 219 V C -1.632 174.205 176.094 -0.429 0.000 1.099 219 V CA -0.639 61.535 62.300 -0.210 0.000 0.920 219 V CB 2.187 33.935 31.823 -0.126 0.000 1.014 219 V HN 0.430 nan 8.190 nan 0.000 0.425 220 Y N 2.590 122.836 120.300 -0.089 0.000 2.328 220 Y HA 0.766 5.316 4.550 -0.000 0.000 0.336 220 Y C 0.335 176.121 175.900 -0.191 0.000 0.960 220 Y CA -0.553 57.489 58.100 -0.097 0.000 1.134 220 Y CB 2.141 40.571 38.460 -0.049 0.000 1.166 220 Y HN 0.708 nan 8.280 nan 0.000 0.464 221 A N 6.449 129.174 122.820 -0.158 0.000 2.332 221 A HA 0.685 5.005 4.320 -0.000 0.000 0.300 221 A C -2.886 174.610 177.584 -0.146 0.000 1.153 221 A CA -1.850 49.979 52.037 -0.346 0.000 0.764 221 A CB 0.976 19.407 19.000 -0.949 0.000 1.174 221 A HN 0.391 nan 8.150 nan 0.000 0.467 222 P HA 0.399 nan 4.420 nan 0.000 0.277 222 P C 0.267 177.555 177.300 -0.019 0.000 1.271 222 P CA -0.176 62.882 63.100 -0.070 0.000 0.795 222 P CB 0.790 32.480 31.700 -0.016 0.000 1.101 223 A N 1.740 124.552 122.820 -0.013 0.000 2.603 223 A HA -0.077 4.243 4.320 -0.000 0.000 0.235 223 A C 0.579 178.165 177.584 0.003 0.000 1.035 223 A CA 0.444 52.489 52.037 0.013 0.000 0.755 223 A CB -0.698 18.307 19.000 0.007 0.000 0.954 223 A HN 0.414 nan 8.150 nan 0.000 0.511 224 R N 1.651 122.135 120.500 -0.027 0.000 2.490 224 R HA 0.223 4.563 4.340 -0.000 0.000 0.280 224 R C 0.159 176.431 176.300 -0.047 0.000 1.077 224 R CA 0.257 56.319 56.100 -0.064 0.000 1.065 224 R CB 0.180 30.376 30.300 -0.174 0.000 1.003 224 R HN 0.919 nan 8.270 nan 0.000 0.470 225 N N -0.571 118.108 118.700 -0.034 0.000 2.705 225 N HA -0.186 4.554 4.740 -0.000 0.000 0.255 225 N C -1.502 174.002 175.510 -0.009 0.000 1.008 225 N CA 0.026 53.062 53.050 -0.023 0.000 0.742 225 N CB -0.727 37.742 38.487 -0.030 0.000 0.906 225 N HN 0.124 nan 8.380 nan 0.000 0.541 226 V N 0.726 120.638 119.914 -0.003 0.000 2.569 226 V HA 0.377 4.497 4.120 -0.000 0.000 0.301 226 V C 0.526 176.623 176.094 0.006 0.000 1.044 226 V CA -0.670 61.633 62.300 0.006 0.000 0.874 226 V CB 1.924 33.752 31.823 0.008 0.000 1.002 226 V HN 0.461 nan 8.190 nan 0.000 0.424 227 S N 2.715 118.419 115.700 0.008 0.000 2.572 227 S HA 0.025 4.495 4.470 -0.000 0.000 0.262 227 S C 0.800 175.405 174.600 0.008 0.000 1.375 227 S CA -0.020 58.184 58.200 0.007 0.000 0.996 227 S CB 0.563 63.767 63.200 0.007 0.000 0.892 227 S HN 0.716 nan 8.310 nan 0.000 0.562 228 D N 1.211 121.616 120.400 0.008 0.000 2.144 228 D HA 0.020 4.660 4.640 -0.000 0.000 0.200 228 D C 2.217 178.522 176.300 0.008 0.000 0.978 228 D CA 1.638 55.643 54.000 0.009 0.000 0.833 228 D CB -0.824 39.980 40.800 0.008 0.000 0.961 228 D HN 0.692 nan 8.370 nan 0.000 0.470 229 A N 0.395 123.219 122.820 0.008 0.000 1.933 229 A HA -0.134 4.186 4.320 -0.000 0.000 0.218 229 A C 2.339 179.929 177.584 0.009 0.000 1.175 229 A CA 0.850 52.891 52.037 0.007 0.000 0.628 229 A CB -0.646 18.358 19.000 0.007 0.000 0.814 229 A HN 0.202 nan 8.150 nan 0.000 0.444 230 I N -0.247 120.330 120.570 0.011 0.000 2.142 230 I HA -0.284 3.886 4.170 -0.000 0.000 0.240 230 I C 2.537 178.661 176.117 0.012 0.000 1.078 230 I CA 1.351 62.660 61.300 0.014 0.000 1.343 230 I CB -0.469 37.542 38.000 0.018 0.000 1.046 230 I HN 0.417 nan 8.210 nan 0.000 0.405 231 N N 0.981 119.688 118.700 0.012 0.000 2.036 231 N HA -0.299 4.441 4.740 -0.000 0.000 0.199 231 N C 1.876 177.392 175.510 0.010 0.000 1.036 231 N CA 2.215 55.272 53.050 0.012 0.000 0.870 231 N CB -0.251 38.244 38.487 0.014 0.000 1.055 231 N HN 0.448 nan 8.380 nan 0.000 0.436 232 Q N 0.367 120.173 119.800 0.009 0.000 2.096 232 Q HA -0.149 4.191 4.340 -0.000 0.000 0.204 232 Q C 2.216 178.217 176.000 0.002 0.000 0.982 232 Q CA 1.404 57.210 55.803 0.005 0.000 0.850 232 Q CB -0.170 28.570 28.738 0.003 0.000 0.901 232 Q HN 0.402 nan 8.270 nan 0.000 0.422 233 K N 0.518 120.920 120.400 0.003 0.000 2.063 233 K HA -0.177 4.143 4.320 -0.000 0.000 0.208 233 K C 2.050 178.649 176.600 -0.001 0.000 1.048 233 K CA 1.212 57.501 56.287 0.002 0.000 0.928 233 K CB -0.134 32.370 32.500 0.007 0.000 0.713 233 K HN 0.194 nan 8.250 nan 0.000 0.442 234 A N 1.070 123.891 122.820 0.001 0.000 1.898 234 A HA -0.199 4.121 4.320 -0.000 0.000 0.216 234 A C 2.029 179.606 177.584 -0.011 0.000 1.181 234 A CA 1.402 53.435 52.037 -0.006 0.000 0.620 234 A CB -0.495 18.503 19.000 -0.003 0.000 0.819 234 A HN 0.458 nan 8.150 nan 0.000 0.442 235 Q N -0.879 118.919 119.800 -0.003 0.000 2.061 235 Q HA -0.256 4.084 4.340 -0.000 0.000 0.204 235 Q C 2.150 178.141 176.000 -0.016 0.000 0.984 235 Q CA 1.857 57.658 55.803 -0.003 0.000 0.846 235 Q CB -0.203 28.539 28.738 0.006 0.000 0.902 235 Q HN 0.858 nan 8.270 nan 0.000 0.421 236 E N 0.407 120.598 120.200 -0.015 0.000 2.085 236 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 236 E C 1.924 178.506 176.600 -0.029 0.000 0.994 236 E CA 0.956 57.343 56.400 -0.021 0.000 0.801 236 E CB -0.037 29.654 29.700 -0.015 0.000 0.743 236 E HN 0.229 nan 8.360 nan 0.000 0.453 237 L N 0.610 121.818 121.223 -0.026 0.000 2.056 237 L HA 0.005 4.345 4.340 -0.000 0.000 0.207 237 L C 2.231 179.073 176.870 -0.047 0.000 1.078 237 L CA 2.205 57.026 54.840 -0.032 0.000 0.749 237 L CB -0.876 41.169 42.059 -0.024 0.000 0.901 237 L HN 0.150 nan 8.230 nan 0.000 0.433 238 A N -0.179 122.613 122.820 -0.047 0.000 1.908 238 A HA -0.216 4.104 4.320 -0.000 0.000 0.218 238 A C 2.445 179.984 177.584 -0.075 0.000 1.181 238 A CA 1.824 53.825 52.037 -0.060 0.000 0.627 238 A CB -0.578 18.392 19.000 -0.051 0.000 0.818 238 A HN 0.531 nan 8.150 nan 0.000 0.445 239 R N -0.658 119.803 120.500 -0.065 0.000 2.081 239 R HA -0.124 4.216 4.340 -0.000 0.000 0.235 239 R C 2.376 178.613 176.300 -0.106 0.000 1.131 239 R CA 1.608 57.658 56.100 -0.083 0.000 0.960 239 R CB -0.276 29.988 30.300 -0.060 0.000 0.856 239 R HN 0.616 nan 8.270 nan 0.000 0.436 240 K N 0.611 120.958 120.400 -0.089 0.000 2.026 240 K HA -0.118 4.202 4.320 -0.000 0.000 0.208 240 K C 2.057 178.563 176.600 -0.157 0.000 1.048 240 K CA 1.418 57.645 56.287 -0.100 0.000 0.929 240 K CB -0.089 32.373 32.500 -0.064 0.000 0.713 240 K HN 0.137 nan 8.250 nan 0.000 0.439 241 A N 0.533 123.274 122.820 -0.131 0.000 1.902 241 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 241 A C 2.195 179.702 177.584 -0.128 0.000 1.181 241 A CA 1.634 53.585 52.037 -0.144 0.000 0.623 241 A CB -0.603 18.364 19.000 -0.055 0.000 0.818 241 A HN 0.184 nan 8.150 nan 0.000 0.443 242 V N -0.185 119.639 119.914 -0.150 0.000 2.626 242 V HA -0.186 3.934 4.120 -0.000 0.000 0.252 242 V C 2.891 178.841 176.094 -0.241 0.000 1.067 242 V CA 1.569 63.707 62.300 -0.271 0.000 1.081 242 V CB -1.015 30.514 31.823 -0.490 0.000 0.686 242 V HN 0.603 nan 8.190 nan 0.000 0.468 243 A N 0.078 122.760 122.820 -0.231 0.000 2.121 243 A HA 0.042 4.362 4.320 -0.000 0.000 0.218 243 A C 2.233 179.638 177.584 -0.298 0.000 1.154 243 A CA 1.374 53.282 52.037 -0.214 0.000 0.679 243 A CB -0.441 18.460 19.000 -0.165 0.000 0.795 243 A HN 0.561 nan 8.150 nan 0.000 0.458 244 A N -1.338 121.154 122.820 -0.547 0.000 2.239 244 A HA 0.402 4.722 4.320 -0.000 0.000 0.209 244 A C 0.265 177.388 177.584 -0.768 0.000 1.171 244 A CA 0.225 51.645 52.037 -1.028 0.000 0.768 244 A CB -0.446 17.447 19.000 -1.845 0.000 0.790 244 A HN 0.363 nan 8.150 nan 0.000 0.478 245 F N -0.995 118.814 119.950 -0.235 0.000 2.579 245 F HA 0.480 5.007 4.527 -0.000 0.000 0.324 245 F C -0.287 175.448 175.800 -0.109 0.000 1.058 245 F CA -1.426 56.483 58.000 -0.152 0.000 0.944 245 F CB 1.044 39.967 39.000 -0.128 0.000 1.245 245 F HN -0.144 nan 8.300 nan 0.000 0.477 246 D N 0.618 121.088 120.400 0.117 0.000 2.210 246 D HA 0.559 5.199 4.640 -0.000 0.000 0.249 246 D C 0.381 176.717 176.300 0.060 0.000 1.078 246 D CA 0.658 54.675 54.000 0.029 0.000 0.875 246 D CB 1.491 42.255 40.800 -0.061 0.000 1.175 246 D HN 0.856 nan 8.370 nan 0.000 0.440 247 G N 1.398 110.230 108.800 0.052 0.000 2.462 247 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.685 247 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.685 247 G C -1.099 173.878 174.900 0.129 0.000 1.295 247 G CA -0.963 44.181 45.100 0.073 0.000 0.941 247 G HN 0.423 nan 8.290 nan 0.000 0.554 248 K N -0.568 119.901 120.400 0.115 0.000 2.350 248 K HA 0.911 5.231 4.320 -0.000 0.000 0.241 248 K C 0.439 177.131 176.600 0.153 0.000 0.994 248 K CA 0.212 56.577 56.287 0.130 0.000 0.839 248 K CB 2.001 34.525 32.500 0.041 0.000 1.244 248 K HN 2.271 nan 8.250 nan 0.000 0.443 249 G N -0.718 108.201 108.800 0.198 0.000 2.351 249 G HA2 0.036 3.996 3.960 -0.000 0.000 0.353 249 G HA3 0.036 3.996 3.960 -0.000 0.000 0.353 249 G C -1.715 173.389 174.900 0.341 0.000 1.358 249 G CA -1.088 44.161 45.100 0.248 0.000 0.995 249 G HN 0.367 nan 8.290 nan 0.000 0.611 250 V N 0.677 120.786 119.914 0.325 0.000 2.530 250 V HA 0.647 4.767 4.120 -0.000 0.000 0.282 250 V C -0.299 175.802 176.094 0.012 0.000 1.048 250 V CA 0.088 62.492 62.300 0.174 0.000 0.997 250 V CB 0.615 32.442 31.823 0.006 0.000 0.987 250 V HN 0.531 nan 8.190 nan 0.000 0.477 251 F N 2.253 122.156 119.950 -0.079 0.000 2.561 251 F HA 0.737 5.264 4.527 -0.000 0.000 0.321 251 F C 0.713 176.402 175.800 -0.186 0.000 1.065 251 F CA -1.052 56.860 58.000 -0.147 0.000 0.934 251 F CB 1.865 40.771 39.000 -0.157 0.000 1.215 251 F HN 0.501 nan 8.300 nan 0.000 0.471 252 G N 1.028 109.767 108.800 -0.101 0.000 2.343 252 G HA2 0.571 4.531 3.960 -0.000 0.000 0.319 252 G HA3 0.571 4.531 3.960 -0.000 0.000 0.319 252 G C -1.733 172.955 174.900 -0.352 0.000 1.126 252 G CA -0.596 44.294 45.100 -0.350 0.000 0.889 252 G HN 0.456 nan 8.290 nan 0.000 0.457 253 V N 2.723 122.474 119.914 -0.272 0.000 2.407 253 V HA 0.306 4.426 4.120 -0.000 0.000 0.291 253 V C -0.193 175.760 176.094 -0.235 0.000 1.018 253 V CA -0.854 61.318 62.300 -0.213 0.000 0.842 253 V CB 1.490 33.239 31.823 -0.122 0.000 0.996 253 V HN 0.811 nan 8.190 nan 0.000 0.426 254 E N 5.616 125.662 120.200 -0.257 0.000 2.167 254 E HA 0.636 4.986 4.350 -0.000 0.000 0.284 254 E C -0.750 175.639 176.600 -0.351 0.000 1.016 254 E CA -0.193 56.040 56.400 -0.278 0.000 0.817 254 E CB 1.517 31.059 29.700 -0.263 0.000 1.080 254 E HN 0.571 nan 8.360 nan 0.000 0.397 255 M N 2.131 121.520 119.600 -0.353 0.000 2.658 255 M HA 0.497 4.977 4.480 -0.000 0.000 0.295 255 M C -1.031 175.051 176.300 -0.363 0.000 1.248 255 M CA -0.663 54.422 55.300 -0.358 0.000 0.843 255 M CB 1.949 34.456 32.600 -0.155 0.000 1.749 255 M HN 0.389 nan 8.290 nan 0.000 0.464 256 F N 1.460 121.351 119.950 -0.098 0.000 2.482 256 F HA 0.549 5.076 4.527 0.000 0.000 0.331 256 F C -0.697 175.104 175.800 0.002 0.000 1.115 256 F CA -1.116 56.822 58.000 -0.105 0.000 0.955 256 F CB 1.595 40.574 39.000 -0.035 0.000 1.136 256 F HN 0.254 nan 8.300 nan 0.000 0.452 257 L N 5.370 126.746 121.223 0.255 0.000 2.257 257 L HA 0.494 4.834 4.340 -0.000 0.000 0.290 257 L C -0.818 176.184 176.870 0.220 0.000 1.044 257 L CA -0.292 54.658 54.840 0.183 0.000 0.810 257 L CB 0.469 42.605 42.059 0.129 0.000 1.193 257 L HN 0.479 nan 8.230 nan 0.000 0.425 258 L N 4.032 125.359 121.223 0.172 0.000 2.399 258 L HA 0.354 4.694 4.340 -0.000 0.000 0.265 258 L C 1.485 178.417 176.870 0.105 0.000 1.089 258 L CA -0.752 54.177 54.840 0.147 0.000 0.802 258 L CB 0.609 42.742 42.059 0.125 0.000 1.180 258 L HN 0.577 nan 8.230 nan 0.000 0.454 259 E N 1.564 121.816 120.200 0.087 0.000 2.164 259 E HA -0.254 4.096 4.350 -0.000 0.000 0.206 259 E C 0.902 177.526 176.600 0.040 0.000 1.032 259 E CA 1.938 58.369 56.400 0.052 0.000 0.832 259 E CB -0.188 29.526 29.700 0.024 0.000 0.742 259 E HN 0.750 nan 8.360 nan 0.000 0.460 260 D N -0.004 120.420 120.400 0.041 0.000 2.352 260 D HA -0.037 4.603 4.640 -0.000 0.000 0.236 260 D C -0.273 176.049 176.300 0.037 0.000 1.148 260 D CA 0.080 54.099 54.000 0.032 0.000 0.844 260 D CB -0.111 40.706 40.800 0.028 0.000 0.933 260 D HN -0.112 nan 8.370 nan 0.000 0.507 261 D N -0.671 119.758 120.400 0.048 0.000 3.079 261 D HA -0.197 4.443 4.640 -0.000 0.000 0.214 261 D C -0.034 176.296 176.300 0.050 0.000 1.145 261 D CA 1.123 55.152 54.000 0.048 0.000 0.958 261 D CB -1.874 38.947 40.800 0.034 0.000 1.117 261 D HN 0.463 nan 8.370 nan 0.000 0.416 262 S N -0.333 115.402 115.700 0.058 0.000 2.592 262 S HA 0.568 5.038 4.470 -0.000 0.000 0.271 262 S C 0.190 174.837 174.600 0.079 0.000 1.326 262 S CA -0.545 57.690 58.200 0.058 0.000 1.024 262 S CB 1.004 64.240 63.200 0.060 0.000 0.921 262 S HN 0.226 nan 8.310 nan 0.000 0.527 263 I N 3.169 123.783 120.570 0.073 0.000 2.465 263 I HA 0.436 4.606 4.170 -0.000 0.000 0.291 263 I C -0.102 176.069 176.117 0.089 0.000 1.014 263 I CA -0.428 60.922 61.300 0.083 0.000 1.093 263 I CB 1.922 39.949 38.000 0.044 0.000 1.267 263 I HN 0.568 nan 8.210 nan 0.000 0.431 264 M N 5.203 124.884 119.600 0.136 0.000 2.591 264 M HA 0.457 4.937 4.480 -0.000 0.000 0.306 264 M C -1.188 175.139 176.300 0.046 0.000 1.190 264 M CA -1.028 54.354 55.300 0.137 0.000 0.889 264 M CB 2.809 35.564 32.600 0.259 0.000 1.728 264 M HN 0.360 nan 8.290 nan 0.000 0.458 265 L N 1.378 122.604 121.223 0.005 0.000 2.349 265 L HA 0.220 4.560 4.340 -0.000 0.000 0.275 265 L C 0.317 177.064 176.870 -0.206 0.000 1.115 265 L CA 0.372 55.151 54.840 -0.102 0.000 0.820 265 L CB 1.402 43.435 42.059 -0.043 0.000 1.135 265 L HN 0.987 nan 8.230 nan 0.000 0.445 266 C N 3.881 122.897 119.300 -0.473 0.000 2.587 266 C HA 0.448 4.908 4.460 -0.000 0.000 0.287 266 C C 0.455 175.314 174.990 -0.219 0.000 1.374 266 C CA 0.766 59.409 59.018 -0.625 0.000 1.770 266 C CB -0.686 26.287 27.740 -1.278 0.000 2.137 266 C HN 0.964 nan 8.230 nan 0.000 0.550 267 E N -0.259 119.825 120.200 -0.193 0.000 2.409 267 E HA 0.562 4.912 4.350 -0.000 0.000 0.280 267 E C -1.619 174.921 176.600 -0.100 0.000 1.079 267 E CA -0.706 55.646 56.400 -0.080 0.000 0.840 267 E CB 0.719 30.408 29.700 -0.018 0.000 1.309 267 E HN 0.364 nan 8.360 nan 0.000 0.447 268 I N 0.818 121.353 120.570 -0.058 0.000 2.562 268 I HA 0.685 4.855 4.170 -0.000 0.000 0.301 268 I C -0.720 175.344 176.117 -0.088 0.000 1.003 268 I CA -0.919 60.334 61.300 -0.078 0.000 1.127 268 I CB 2.014 39.993 38.000 -0.035 0.000 1.304 268 I HN 0.713 nan 8.210 nan 0.000 0.446 269 A N 2.692 125.440 122.820 -0.120 0.000 2.304 269 A HA 0.464 4.784 4.320 -0.000 0.000 0.314 269 A C 0.298 177.770 177.584 -0.186 0.000 1.187 269 A CA -0.523 51.441 52.037 -0.122 0.000 0.810 269 A CB 0.739 19.709 19.000 -0.050 0.000 1.183 269 A HN 0.756 nan 8.150 nan 0.000 0.487 270 S N 1.687 117.216 115.700 -0.285 0.000 3.048 270 S HA 0.325 4.795 4.470 -0.000 0.000 0.254 270 S C 0.398 174.568 174.600 -0.716 0.000 1.084 270 S CA -0.043 57.792 58.200 -0.607 0.000 1.195 270 S CB -0.966 61.962 63.200 -0.455 0.000 0.870 270 S HN 0.905 nan 8.310 nan 0.000 0.483 271 R N -0.647 119.546 120.500 -0.512 0.000 2.835 271 R HA 0.486 4.826 4.340 -0.000 0.000 0.271 271 R C -0.482 175.618 176.300 -0.334 0.000 1.013 271 R CA -1.053 54.767 56.100 -0.466 0.000 0.876 271 R CB -0.193 29.893 30.300 -0.356 0.000 1.348 271 R HN 0.175 nan 8.270 nan 0.000 0.453 272 I N 0.077 120.426 120.570 -0.369 0.000 2.845 272 I HA 0.177 4.347 4.170 -0.000 0.000 0.296 272 I C -0.482 175.578 176.117 -0.096 0.000 1.216 272 I CA 0.668 61.805 61.300 -0.271 0.000 1.438 272 I CB 0.225 38.063 38.000 -0.269 0.000 1.342 272 I HN 0.626 nan 8.210 nan 0.000 0.577 273 H N 5.508 124.427 119.070 -0.252 0.000 2.747 273 H HA 0.179 4.735 4.556 -0.000 0.000 0.371 273 H C 0.390 175.510 175.328 -0.346 0.000 1.161 273 H CA -0.524 55.392 56.048 -0.221 0.000 1.167 273 H CB 2.028 31.668 29.762 -0.204 0.000 1.732 273 H HN 0.846 nan 8.280 nan 0.000 0.544 274 N N 0.795 119.010 118.700 -0.810 0.000 2.192 274 N HA -0.220 4.520 4.740 -0.000 0.000 0.188 274 N C 1.616 176.668 175.510 -0.763 0.000 1.013 274 N CA 1.469 53.903 53.050 -1.027 0.000 0.863 274 N CB 0.152 38.245 38.487 -0.657 0.000 0.990 274 N HN 0.548 nan 8.380 nan 0.000 0.430 275 S N -1.187 114.309 115.700 -0.340 0.000 2.507 275 S HA -0.002 4.468 4.470 -0.000 0.000 0.235 275 S C 1.612 176.202 174.600 -0.017 0.000 0.988 275 S CA 0.880 59.041 58.200 -0.064 0.000 0.944 275 S CB -0.034 63.264 63.200 0.163 0.000 0.762 275 S HN 0.360 nan 8.310 nan 0.000 0.526 276 G N -0.438 108.265 108.800 -0.162 0.000 3.126 276 G HA2 0.167 4.127 3.960 -0.000 0.000 0.224 276 G HA3 0.167 4.127 3.960 -0.000 0.000 0.224 276 G C 0.796 175.488 174.900 -0.347 0.000 1.142 276 G CA -0.271 44.675 45.100 -0.257 0.000 0.759 276 G HN 0.510 nan 8.290 nan 0.000 0.550 277 H N 0.213 119.129 119.070 -0.256 0.000 2.489 277 H HA -0.160 4.396 4.556 -0.000 0.000 0.295 277 H C 2.083 177.279 175.328 -0.219 0.000 1.082 277 H CA 0.902 56.810 56.048 -0.233 0.000 1.295 277 H CB -0.395 29.073 29.762 -0.491 0.000 1.380 277 H HN 0.741 nan 8.280 nan 0.000 0.548 278 Y N 0.482 120.772 120.300 -0.017 0.000 2.421 278 Y HA -0.122 4.428 4.550 -0.000 0.000 0.292 278 Y C 2.265 178.175 175.900 0.018 0.000 1.136 278 Y CA 1.166 59.267 58.100 0.001 0.000 1.255 278 Y CB -1.000 37.447 38.460 -0.021 0.000 0.991 278 Y HN 0.107 nan 8.280 nan 0.000 0.552 279 T N -1.150 112.703 114.554 -1.168 0.000 2.977 279 T HA -0.163 4.187 4.350 -0.000 0.000 0.271 279 T C 1.643 176.238 174.700 -0.176 0.000 1.105 279 T CA 1.551 63.205 62.100 -0.744 0.000 1.116 279 T CB -0.950 67.422 68.868 -0.827 0.000 0.878 279 T HN 0.577 nan 8.240 nan 0.000 0.509 280 I N 0.933 121.468 120.570 -0.058 0.000 2.226 280 I HA -0.106 4.064 4.170 -0.000 0.000 0.245 280 I C 2.530 178.715 176.117 0.113 0.000 1.100 280 I CA 1.527 62.885 61.300 0.097 0.000 1.374 280 I CB -0.382 37.731 38.000 0.190 0.000 1.057 280 I HN 0.217 nan 8.210 nan 0.000 0.413 281 E N 0.600 120.874 120.200 0.124 0.000 2.364 281 E HA 0.060 4.410 4.350 -0.000 0.000 0.196 281 E C 2.088 178.769 176.600 0.134 0.000 0.990 281 E CA 0.574 57.054 56.400 0.135 0.000 0.886 281 E CB 0.059 29.852 29.700 0.154 0.000 0.866 281 E HN 0.423 nan 8.360 nan 0.000 0.493 282 G N -0.502 108.385 108.800 0.145 0.000 2.494 282 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.216 282 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.216 282 G C 0.571 175.577 174.900 0.177 0.000 1.140 282 G CA 0.319 45.542 45.100 0.205 0.000 0.801 282 G HN 0.244 nan 8.290 nan 0.000 0.536 283 C N -1.461 117.919 119.300 0.134 0.000 2.771 283 C HA 0.760 5.220 4.460 -0.000 0.000 0.333 283 C C 1.927 176.985 174.990 0.113 0.000 1.267 283 C CA -0.189 58.919 59.018 0.150 0.000 1.721 283 C CB 1.446 29.330 27.740 0.241 0.000 2.222 283 C HN 0.349 nan 8.230 nan 0.000 0.485 284 A N 0.427 123.303 122.820 0.094 0.000 1.930 284 A HA 0.149 4.469 4.320 -0.000 0.000 0.217 284 A C 0.572 178.204 177.584 0.079 0.000 1.175 284 A CA 1.367 53.446 52.037 0.071 0.000 0.627 284 A CB -0.223 18.804 19.000 0.046 0.000 0.815 284 A HN 0.730 nan 8.150 nan 0.000 0.443 285 L N 0.992 122.274 121.223 0.097 0.000 2.343 285 L HA 0.306 4.646 4.340 -0.000 0.000 0.278 285 L C 0.375 177.354 176.870 0.183 0.000 0.996 285 L CA -0.699 54.209 54.840 0.114 0.000 0.831 285 L CB 1.964 44.071 42.059 0.080 0.000 1.232 285 L HN 0.379 nan 8.230 nan 0.000 0.413 286 S N 1.533 117.319 115.700 0.144 0.000 2.617 286 S HA 0.077 4.547 4.470 -0.000 0.000 0.259 286 S C 0.981 175.601 174.600 0.034 0.000 1.301 286 S CA -0.249 57.996 58.200 0.074 0.000 0.984 286 S CB 0.993 64.290 63.200 0.162 0.000 0.954 286 S HN 0.760 nan 8.310 nan 0.000 0.572 287 Q N 0.140 119.748 119.800 -0.319 0.000 2.170 287 Q HA -0.123 4.217 4.340 -0.000 0.000 0.203 287 Q C 1.560 177.380 176.000 -0.299 0.000 0.976 287 Q CA 1.553 57.113 55.803 -0.405 0.000 0.858 287 Q CB -0.805 27.473 28.738 -0.768 0.000 0.907 287 Q HN 0.779 nan 8.270 nan 0.000 0.433 288 F N 2.008 121.968 119.950 0.017 0.000 2.146 288 F HA -0.132 4.394 4.527 -0.000 0.000 0.298 288 F C 1.931 177.786 175.800 0.092 0.000 1.096 288 F CA 1.123 59.152 58.000 0.049 0.000 1.275 288 F CB -0.244 38.761 39.000 0.008 0.000 1.008 288 F HN 0.056 nan 8.300 nan 0.000 0.480 289 D N 0.447 120.986 120.400 0.232 0.000 2.117 289 D HA -0.121 4.519 4.640 -0.000 0.000 0.198 289 D C 2.353 178.731 176.300 0.130 0.000 0.982 289 D CA 1.434 55.533 54.000 0.165 0.000 0.828 289 D CB -0.610 40.274 40.800 0.140 0.000 0.967 289 D HN 0.227 nan 8.370 nan 0.000 0.464 290 A N 0.265 123.167 122.820 0.137 0.000 1.933 290 A HA -0.229 4.091 4.320 -0.000 0.000 0.218 290 A C 2.022 179.674 177.584 0.114 0.000 1.175 290 A CA 1.837 53.945 52.037 0.119 0.000 0.628 290 A CB -0.813 18.301 19.000 0.189 0.000 0.814 290 A HN 0.285 nan 8.150 nan 0.000 0.444 291 H N 0.202 119.295 119.070 0.039 0.000 2.290 291 H HA -0.062 4.494 4.556 0.000 0.000 0.298 291 H C 1.751 177.103 175.328 0.041 0.000 1.087 291 H CA 2.116 58.179 56.048 0.025 0.000 1.291 291 H CB -0.361 29.404 29.762 0.005 0.000 1.369 291 H HN 0.366 nan 8.280 nan 0.000 0.492 292 L N -0.269 120.948 121.223 -0.010 0.000 2.012 292 L HA -0.209 4.131 4.340 -0.000 0.000 0.210 292 L C 2.826 179.662 176.870 -0.057 0.000 1.073 292 L CA 1.765 56.573 54.840 -0.054 0.000 0.748 292 L CB -0.453 41.643 42.059 0.062 0.000 0.891 292 L HN 0.211 nan 8.230 nan 0.000 0.431 293 R N -0.161 120.331 120.500 -0.013 0.000 2.096 293 R HA -0.205 4.135 4.340 -0.000 0.000 0.240 293 R C 2.440 178.712 176.300 -0.046 0.000 1.139 293 R CA 1.636 57.724 56.100 -0.021 0.000 0.952 293 R CB -0.644 29.646 30.300 -0.016 0.000 0.854 293 R HN 0.424 nan 8.270 nan 0.000 0.436 294 A N 1.691 124.476 122.820 -0.059 0.000 1.849 294 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 294 A C 2.195 179.732 177.584 -0.078 0.000 1.202 294 A CA 1.998 54.003 52.037 -0.054 0.000 0.629 294 A CB -0.966 18.015 19.000 -0.031 0.000 0.834 294 A HN 0.527 nan 8.150 nan 0.000 0.447 295 I N -2.988 117.483 120.570 -0.166 0.000 2.850 295 I HA -0.077 4.093 4.170 -0.000 0.000 0.266 295 I C 1.418 177.494 176.117 -0.068 0.000 1.257 295 I CA 1.352 62.567 61.300 -0.141 0.000 1.465 295 I CB -0.228 37.626 38.000 -0.244 0.000 1.091 295 I HN 0.215 nan 8.210 nan 0.000 0.467 296 L N 0.912 122.105 121.223 -0.049 0.000 2.693 296 L HA 0.218 4.558 4.340 -0.000 0.000 0.235 296 L C -0.124 176.746 176.870 0.000 0.000 1.127 296 L CA -0.011 54.828 54.840 -0.001 0.000 0.914 296 L CB -0.155 41.927 42.059 0.038 0.000 1.193 296 L HN 0.191 nan 8.230 nan 0.000 0.502 297 D N 1.004 121.392 120.400 -0.020 0.000 2.746 297 D HA -0.153 4.487 4.640 -0.000 0.000 0.236 297 D C -0.246 176.030 176.300 -0.040 0.000 1.129 297 D CA 0.828 54.815 54.000 -0.023 0.000 0.691 297 D CB -1.276 39.518 40.800 -0.011 0.000 1.077 297 D HN 0.238 nan 8.370 nan 0.000 0.432 298 L N -0.460 120.732 121.223 -0.053 0.000 2.352 298 L HA 0.514 4.854 4.340 -0.000 0.000 0.269 298 L C -1.767 175.043 176.870 -0.100 0.000 1.034 298 L CA -1.855 52.923 54.840 -0.102 0.000 0.806 298 L CB 0.941 42.933 42.059 -0.111 0.000 1.244 298 L HN -0.305 nan 8.230 nan 0.000 0.447 299 P HA 0.274 nan 4.420 nan 0.000 0.272 299 P C -0.907 176.340 177.300 -0.088 0.000 1.230 299 P CA 0.086 63.124 63.100 -0.104 0.000 0.788 299 P CB 0.594 32.220 31.700 -0.122 0.000 0.949 300 I N 1.804 122.331 120.570 -0.073 0.000 2.605 300 I HA 0.203 4.373 4.170 -0.000 0.000 0.276 300 I C -2.492 173.582 176.117 -0.072 0.000 1.161 300 I CA -1.800 59.460 61.300 -0.066 0.000 1.064 300 I CB 1.683 39.646 38.000 -0.061 0.000 1.238 300 I HN 0.128 nan 8.210 nan 0.000 0.487 301 P HA 0.221 nan 4.420 nan 0.000 0.271 301 P C 0.833 178.087 177.300 -0.077 0.000 1.216 301 P CA -0.122 62.940 63.100 -0.063 0.000 0.771 301 P CB 1.356 33.026 31.700 -0.051 0.000 0.864 302 A N 3.090 125.864 122.820 -0.078 0.000 1.940 302 A HA -0.265 4.055 4.320 -0.000 0.000 0.219 302 A C 2.110 179.640 177.584 -0.090 0.000 1.176 302 A CA 1.671 53.651 52.037 -0.096 0.000 0.631 302 A CB -1.088 17.867 19.000 -0.076 0.000 0.814 302 A HN 0.647 nan 8.150 nan 0.000 0.446 303 Q N -0.381 119.384 119.800 -0.057 0.000 2.297 303 Q HA -0.108 4.232 4.340 -0.000 0.000 0.208 303 Q C 1.974 177.954 176.000 -0.034 0.000 0.981 303 Q CA 1.421 57.202 55.803 -0.037 0.000 0.876 303 Q CB -0.154 28.570 28.738 -0.023 0.000 0.921 303 Q HN 0.613 nan 8.270 nan 0.000 0.446 304 S N -0.256 115.414 115.700 -0.050 0.000 2.515 304 S HA 0.021 4.491 4.470 -0.000 0.000 0.231 304 S C 1.196 175.755 174.600 -0.069 0.000 0.987 304 S CA 0.490 58.668 58.200 -0.037 0.000 0.936 304 S CB 0.093 63.272 63.200 -0.034 0.000 0.766 304 S HN 0.387 nan 8.310 nan 0.000 0.528 305 L N 0.751 121.873 121.223 -0.169 0.000 2.607 305 L HA 0.254 4.594 4.340 -0.000 0.000 0.228 305 L C 0.330 177.155 176.870 -0.074 0.000 1.123 305 L CA 0.215 54.837 54.840 -0.362 0.000 0.890 305 L CB -0.115 41.529 42.059 -0.692 0.000 1.103 305 L HN 0.197 nan 8.230 nan 0.000 0.468 306 E N 0.746 120.952 120.200 0.009 0.000 2.319 306 E HA 0.313 4.663 4.350 -0.000 0.000 0.268 306 E C -0.442 176.245 176.600 0.144 0.000 1.050 306 E CA -0.588 55.859 56.400 0.078 0.000 0.878 306 E CB 1.857 31.583 29.700 0.043 0.000 1.066 306 E HN 0.067 nan 8.360 nan 0.000 0.406 307 I N 2.941 123.612 120.570 0.169 0.000 2.452 307 I HA -0.007 4.163 4.170 -0.000 0.000 0.287 307 I C 1.455 177.649 176.117 0.129 0.000 1.079 307 I CA 0.343 61.759 61.300 0.192 0.000 1.387 307 I CB 0.467 38.576 38.000 0.181 0.000 1.404 307 I HN 0.450 nan 8.210 nan 0.000 0.522 308 R N 4.025 124.602 120.500 0.128 0.000 2.062 308 R HA 0.054 4.394 4.340 -0.000 0.000 0.229 308 R C 0.086 176.439 176.300 0.089 0.000 1.128 308 R CA 0.938 57.095 56.100 0.096 0.000 0.960 308 R CB -0.032 30.323 30.300 0.090 0.000 0.855 308 R HN 0.623 nan 8.270 nan 0.000 0.432 309 Q N -0.882 118.979 119.800 0.103 0.000 2.462 309 Q HA 0.345 4.685 4.340 -0.000 0.000 0.285 309 Q C -2.776 173.279 176.000 0.091 0.000 1.035 309 Q CA -2.442 53.414 55.803 0.088 0.000 0.799 309 Q CB 2.782 31.571 28.738 0.086 0.000 1.452 309 Q HN -0.143 nan 8.270 nan 0.000 0.404 310 P HA 0.022 nan 4.420 nan 0.000 0.265 310 P C -1.161 176.184 177.300 0.074 0.000 1.187 310 P CA 0.457 63.595 63.100 0.062 0.000 0.766 310 P CB 0.608 32.345 31.700 0.062 0.000 0.820 311 S N 1.701 117.433 115.700 0.053 0.000 2.556 311 S HA 0.632 5.102 4.470 -0.000 0.000 0.271 311 S C -0.744 173.857 174.600 0.001 0.000 1.135 311 S CA -0.561 57.679 58.200 0.067 0.000 0.858 311 S CB 1.093 64.370 63.200 0.127 0.000 1.114 311 S HN 0.232 nan 8.310 nan 0.000 0.468 312 I N 2.417 122.985 120.570 -0.002 0.000 2.499 312 I HA 0.425 4.595 4.170 -0.000 0.000 0.288 312 I C -0.744 175.327 176.117 -0.077 0.000 1.048 312 I CA -0.420 60.804 61.300 -0.127 0.000 1.062 312 I CB 1.885 39.800 38.000 -0.142 0.000 1.238 312 I HN 0.430 nan 8.210 nan 0.000 0.426 313 M N 7.516 127.042 119.600 -0.123 0.000 2.205 313 M HA 0.481 4.961 4.480 -0.000 0.000 0.344 313 M C -1.987 174.283 176.300 -0.050 0.000 1.085 313 M CA -0.792 54.495 55.300 -0.020 0.000 1.001 313 M CB 1.855 34.474 32.600 0.032 0.000 1.626 313 M HN 0.531 nan 8.290 nan 0.000 0.442 314 L N 6.620 127.859 121.223 0.028 0.000 2.343 314 L HA 0.516 4.856 4.340 -0.000 0.000 0.278 314 L C -0.906 176.010 176.870 0.076 0.000 0.996 314 L CA -0.277 54.575 54.840 0.019 0.000 0.831 314 L CB 1.213 43.279 42.059 0.011 0.000 1.232 314 L HN 0.654 nan 8.230 nan 0.000 0.413 315 N N 4.469 123.208 118.700 0.064 0.000 2.453 315 N HA 0.318 5.058 4.740 -0.000 0.000 0.253 315 N C -0.659 174.888 175.510 0.062 0.000 1.252 315 N CA 0.203 53.311 53.050 0.097 0.000 0.917 315 N CB 1.044 39.579 38.487 0.079 0.000 1.117 315 N HN 0.595 nan 8.380 nan 0.000 0.442 316 I N 2.782 123.374 120.570 0.036 0.000 2.330 316 I HA 0.263 4.434 4.170 -0.000 0.000 0.286 316 I C -0.131 175.998 176.117 0.019 0.000 1.025 316 I CA -0.296 61.014 61.300 0.016 0.000 1.197 316 I CB 0.595 38.584 38.000 -0.019 0.000 1.358 316 I HN 0.161 nan 8.210 nan 0.000 0.467 317 I N 5.173 125.765 120.570 0.037 0.000 2.377 317 I HA 0.326 4.496 4.170 -0.000 0.000 0.293 317 I C 1.081 177.216 176.117 0.029 0.000 0.987 317 I CA -0.534 60.786 61.300 0.033 0.000 1.185 317 I CB 1.356 39.381 38.000 0.042 0.000 1.341 317 I HN 0.583 nan 8.210 nan 0.000 0.455 318 G N 4.258 113.057 108.800 -0.002 0.000 2.168 318 G HA2 0.174 4.134 3.960 -0.000 0.000 0.240 318 G HA3 0.174 4.134 3.960 -0.000 0.000 0.240 318 G C 0.540 175.461 174.900 0.035 0.000 1.080 318 G CA 0.252 45.350 45.100 -0.002 0.000 0.877 318 G HN 0.921 nan 8.290 nan 0.000 0.446 319 G N 0.801 109.634 108.800 0.056 0.000 2.782 319 G HA2 0.605 4.565 3.960 -0.000 0.000 0.201 319 G HA3 0.605 4.565 3.960 -0.000 0.000 0.201 319 G C 1.216 176.143 174.900 0.045 0.000 1.374 319 G CA 0.458 45.590 45.100 0.053 0.000 1.039 319 G HN 1.101 nan 8.290 nan 0.000 0.576 320 A N -1.002 121.843 122.820 0.041 0.000 1.911 320 A HA 0.641 4.961 4.320 -0.000 0.000 0.212 320 A C 1.520 179.127 177.584 0.038 0.000 1.189 320 A CA 1.657 53.714 52.037 0.035 0.000 0.639 320 A CB -0.613 18.405 19.000 0.029 0.000 0.839 320 A HN 1.331 nan 8.150 nan 0.000 0.449 321 A N -0.467 122.378 122.820 0.043 0.000 2.312 321 A HA 0.623 4.943 4.320 -0.000 0.000 0.328 321 A C -1.925 175.703 177.584 0.073 0.000 1.158 321 A CA -1.586 50.478 52.037 0.046 0.000 0.821 321 A CB 0.379 19.399 19.000 0.033 0.000 1.170 321 A HN 0.084 nan 8.150 nan 0.000 0.490 322 P HA -0.066 nan 4.420 nan 0.000 0.236 322 P C 0.136 177.546 177.300 0.184 0.000 1.172 322 P CA 1.350 64.527 63.100 0.127 0.000 0.759 322 P CB 0.183 31.938 31.700 0.090 0.000 0.843 323 D N -2.677 117.763 120.400 0.068 0.000 2.454 323 D HA -0.069 4.571 4.640 -0.000 0.000 0.214 323 D C 1.447 177.667 176.300 -0.135 0.000 1.088 323 D CA 0.858 54.798 54.000 -0.100 0.000 0.855 323 D CB -1.177 39.574 40.800 -0.082 0.000 1.025 323 D HN 0.092 nan 8.370 nan 0.000 0.502 324 T N 1.220 115.791 114.554 0.029 0.000 2.397 324 T HA -0.451 3.899 4.350 -0.000 0.000 0.236 324 T C 2.029 176.738 174.700 0.014 0.000 1.393 324 T CA 2.885 65.011 62.100 0.043 0.000 1.148 324 T CB -1.885 67.040 68.868 0.094 0.000 0.853 324 T HN 0.463 nan 8.240 nan 0.000 0.419 325 H N 2.301 121.362 119.070 -0.014 0.000 2.337 325 H HA -0.148 4.408 4.556 -0.000 0.000 0.288 325 H C 2.468 177.774 175.328 -0.037 0.000 1.117 325 H CA 2.080 58.110 56.048 -0.030 0.000 1.205 325 H CB -1.383 28.354 29.762 -0.040 0.000 1.353 325 H HN 0.496 nan 8.280 nan 0.000 0.480 326 L N 0.776 121.610 121.223 -0.649 0.000 2.265 326 L HA -0.165 4.175 4.340 -0.000 0.000 0.215 326 L C 3.124 179.875 176.870 -0.199 0.000 1.117 326 L CA 1.606 56.189 54.840 -0.428 0.000 0.782 326 L CB -0.315 41.449 42.059 -0.492 0.000 0.914 326 L HN 0.370 nan 8.230 nan 0.000 0.441 327 Q N -1.339 118.372 119.800 -0.147 0.000 2.163 327 Q HA -0.102 4.238 4.340 -0.000 0.000 0.198 327 Q C 2.162 178.133 176.000 -0.048 0.000 0.954 327 Q CA 1.047 56.804 55.803 -0.076 0.000 0.851 327 Q CB -0.001 28.707 28.738 -0.050 0.000 0.928 327 Q HN 0.570 nan 8.270 nan 0.000 0.459 328 A N 0.705 123.503 122.820 -0.036 0.000 1.898 328 A HA -0.030 4.290 4.320 -0.000 0.000 0.216 328 A C 2.259 179.827 177.584 -0.027 0.000 1.181 328 A CA 1.431 53.459 52.037 -0.015 0.000 0.620 328 A CB -0.921 18.082 19.000 0.006 0.000 0.819 328 A HN 0.510 nan 8.150 nan 0.000 0.442 329 A N -0.283 122.510 122.820 -0.045 0.000 1.933 329 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 329 A C 2.000 179.554 177.584 -0.050 0.000 1.175 329 A CA 1.836 53.842 52.037 -0.052 0.000 0.628 329 A CB -0.555 18.402 19.000 -0.071 0.000 0.814 329 A HN 0.674 nan 8.150 nan 0.000 0.444 330 E N -0.625 119.541 120.200 -0.057 0.000 2.085 330 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 330 E C 2.070 178.649 176.600 -0.035 0.000 0.994 330 E CA 1.445 57.815 56.400 -0.049 0.000 0.801 330 E CB -0.357 29.311 29.700 -0.053 0.000 0.743 330 E HN 0.655 nan 8.360 nan 0.000 0.453 331 C N 0.377 119.660 119.300 -0.028 0.000 2.432 331 C HA -0.040 4.420 4.460 -0.000 0.000 0.277 331 C C 2.897 177.877 174.990 -0.016 0.000 1.249 331 C CA 1.393 60.401 59.018 -0.017 0.000 1.725 331 C CB -1.239 26.496 27.740 -0.008 0.000 2.028 331 C HN 0.583 nan 8.230 nan 0.000 0.477 332 A N 0.451 123.261 122.820 -0.017 0.000 2.032 332 A HA -0.128 4.192 4.320 -0.000 0.000 0.221 332 A C 2.171 179.741 177.584 -0.024 0.000 1.165 332 A CA 1.969 53.997 52.037 -0.015 0.000 0.645 332 A CB -0.782 18.208 19.000 -0.016 0.000 0.807 332 A HN 0.740 nan 8.150 nan 0.000 0.453 333 L N 0.245 121.450 121.223 -0.030 0.000 2.127 333 L HA -0.179 4.161 4.340 -0.000 0.000 0.211 333 L C 2.171 179.022 176.870 -0.032 0.000 1.089 333 L CA 1.579 56.398 54.840 -0.034 0.000 0.757 333 L CB -0.314 41.724 42.059 -0.035 0.000 0.899 333 L HN 0.551 nan 8.230 nan 0.000 0.434 334 S N -1.248 114.435 115.700 -0.028 0.000 2.622 334 S HA 0.316 4.786 4.470 -0.000 0.000 0.236 334 S C 0.415 174.996 174.600 -0.031 0.000 0.956 334 S CA -0.436 57.748 58.200 -0.028 0.000 0.971 334 S CB -0.184 63.004 63.200 -0.021 0.000 0.782 334 S HN 0.074 nan 8.310 nan 0.000 0.468 335 I N 2.746 123.295 120.570 -0.035 0.000 2.354 335 I HA 0.428 4.598 4.170 -0.000 0.000 0.292 335 I C -2.700 173.361 176.117 -0.093 0.000 0.989 335 I CA -2.463 58.812 61.300 -0.042 0.000 1.188 335 I CB 1.234 39.228 38.000 -0.010 0.000 1.342 335 I HN -0.063 nan 8.210 nan 0.000 0.457 336 P HA 0.116 nan 4.420 nan 0.000 0.266 336 P C 0.012 177.141 177.300 -0.285 0.000 1.195 336 P CA 0.165 63.077 63.100 -0.314 0.000 0.768 336 P CB 0.283 31.597 31.700 -0.643 0.000 0.838 337 N N -1.062 117.533 118.700 -0.175 0.000 2.681 337 N HA -0.216 4.524 4.740 -0.000 0.000 0.250 337 N C -0.320 175.188 175.510 -0.003 0.000 1.133 337 N CA 1.381 54.392 53.050 -0.065 0.000 0.732 337 N CB -1.621 36.842 38.487 -0.041 0.000 1.107 337 N HN 0.547 nan 8.380 nan 0.000 0.559 338 A N 0.023 122.833 122.820 -0.016 0.000 2.260 338 A HA 0.580 4.900 4.320 -0.000 0.000 0.308 338 A C 0.465 178.063 177.584 0.022 0.000 1.254 338 A CA -0.139 51.908 52.037 0.017 0.000 0.874 338 A CB 0.924 19.924 19.000 0.001 0.000 1.153 338 A HN 0.218 nan 8.150 nan 0.000 0.527 339 S N 3.690 119.427 115.700 0.062 0.000 2.438 339 S HA 0.587 5.057 4.470 -0.000 0.000 0.316 339 S C -0.359 174.294 174.600 0.089 0.000 1.084 339 S CA -0.574 57.666 58.200 0.067 0.000 1.107 339 S CB -0.213 63.059 63.200 0.120 0.000 0.981 339 S HN 0.502 nan 8.310 nan 0.000 0.466 340 I N 5.554 126.109 120.570 -0.025 0.000 2.365 340 I HA 0.345 4.515 4.170 -0.000 0.000 0.291 340 I C 0.272 176.271 176.117 -0.197 0.000 1.004 340 I CA -0.533 60.729 61.300 -0.063 0.000 1.311 340 I CB 0.832 38.780 38.000 -0.086 0.000 1.401 340 I HN 0.594 nan 8.210 nan 0.000 0.491 341 H N 7.271 126.123 119.070 -0.364 0.000 2.762 341 H HA 0.455 5.011 4.556 -0.000 0.000 0.310 341 H C -0.859 174.262 175.328 -0.346 0.000 1.004 341 H CA -0.598 55.233 56.048 -0.362 0.000 1.267 341 H CB 1.752 31.085 29.762 -0.715 0.000 1.437 341 H HN 0.350 nan 8.280 nan 0.000 0.498 342 L N 3.350 124.491 121.223 -0.135 0.000 2.309 342 L HA 0.215 4.555 4.340 -0.000 0.000 0.282 342 L C 0.675 177.570 176.870 0.042 0.000 1.036 342 L CA -0.633 54.114 54.840 -0.155 0.000 0.806 342 L CB 1.535 43.553 42.059 -0.068 0.000 1.220 342 L HN 0.701 nan 8.230 nan 0.000 0.429 343 Y N 0.430 120.729 120.300 -0.001 0.000 2.578 343 Y HA -0.098 4.452 4.550 -0.000 0.000 0.297 343 Y C 1.636 177.518 175.900 -0.029 0.000 1.176 343 Y CA -0.134 57.953 58.100 -0.022 0.000 1.315 343 Y CB 0.455 38.905 38.460 -0.017 0.000 1.031 343 Y HN 0.838 nan 8.280 nan 0.000 0.524 344 S N 0.009 115.786 115.700 0.128 0.000 3.587 344 S HA -0.234 4.236 4.470 -0.000 0.000 0.337 344 S C 1.162 175.798 174.600 0.060 0.000 1.119 344 S CA 0.764 59.005 58.200 0.069 0.000 0.976 344 S CB -0.986 62.234 63.200 0.034 0.000 0.922 344 S HN 0.582 nan 8.310 nan 0.000 0.503 345 K N -0.356 120.092 120.400 0.079 0.000 2.262 345 K HA 0.242 4.562 4.320 -0.000 0.000 0.200 345 K C 1.934 178.548 176.600 0.023 0.000 1.049 345 K CA 0.624 56.936 56.287 0.042 0.000 0.979 345 K CB -0.162 32.366 32.500 0.047 0.000 0.773 345 K HN 0.664 nan 8.250 nan 0.000 0.474 346 G N 1.363 110.191 108.800 0.047 0.000 2.720 346 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.293 346 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.293 346 G C 0.033 174.974 174.900 0.069 0.000 1.256 346 G CA -0.026 45.120 45.100 0.076 0.000 0.974 346 G HN 0.471 nan 8.290 nan 0.000 0.551 347 A N 1.345 124.186 122.820 0.034 0.000 2.537 347 A HA 0.663 4.983 4.320 -0.000 0.000 0.260 347 A C 0.982 178.534 177.584 -0.053 0.000 1.082 347 A CA 1.515 53.566 52.037 0.023 0.000 0.765 347 A CB -0.410 18.603 19.000 0.022 0.000 1.019 347 A HN 2.355 nan 8.150 nan 0.000 0.507 348 A N 3.757 126.529 122.820 -0.080 0.000 2.386 348 A HA 0.605 4.925 4.320 -0.000 0.000 0.248 348 A C 0.498 178.057 177.584 -0.042 0.000 1.082 348 A CA 0.044 51.980 52.037 -0.168 0.000 0.789 348 A CB 0.373 19.319 19.000 -0.091 0.000 1.025 348 A HN 0.825 nan 8.150 nan 0.000 0.490 349 K N 1.233 121.610 120.400 -0.039 0.000 2.542 349 K HA 0.385 4.705 4.320 -0.000 0.000 0.259 349 K C -3.002 173.604 176.600 0.009 0.000 0.932 349 K CA -2.049 54.239 56.287 0.000 0.000 0.820 349 K CB 2.478 34.983 32.500 0.007 0.000 1.345 349 K HN 0.484 nan 8.250 nan 0.000 0.432 350 P HA -0.138 nan 4.420 nan 0.000 0.255 350 P C 0.554 177.875 177.300 0.035 0.000 1.161 350 P CA 1.369 64.486 63.100 0.029 0.000 0.768 350 P CB 0.147 31.866 31.700 0.031 0.000 0.746 351 G N 2.605 111.427 108.800 0.036 0.000 2.184 351 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.264 351 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.264 351 G C 0.407 175.339 174.900 0.053 0.000 0.975 351 G CA 0.077 45.204 45.100 0.046 0.000 0.642 351 G HN 0.702 nan 8.290 nan 0.000 0.536 352 R N 0.603 121.124 120.500 0.035 0.000 2.543 352 R HA 0.436 4.776 4.340 -0.000 0.000 0.277 352 R C 0.356 176.679 176.300 0.038 0.000 1.074 352 R CA -0.206 55.915 56.100 0.035 0.000 1.076 352 R CB 0.274 30.569 30.300 -0.008 0.000 0.993 352 R HN 0.188 nan 8.270 nan 0.000 0.459 353 K N 4.284 124.734 120.400 0.084 0.000 2.292 353 K HA 0.086 4.406 4.320 -0.000 0.000 0.290 353 K C 0.414 177.118 176.600 0.173 0.000 1.083 353 K CA -0.112 56.261 56.287 0.143 0.000 0.918 353 K CB 0.768 33.396 32.500 0.213 0.000 1.089 353 K HN 0.432 nan 8.250 nan 0.000 0.473 354 M N 1.231 120.833 119.600 0.004 0.000 2.414 354 M HA 0.212 4.692 4.480 -0.000 0.000 0.251 354 M C 0.758 176.740 176.300 -0.531 0.000 1.116 354 M CA 0.151 55.373 55.300 -0.130 0.000 1.056 354 M CB 0.585 33.021 32.600 -0.272 0.000 1.388 354 M HN 0.725 nan 8.290 nan 0.000 0.487 355 G N -0.144 108.140 108.800 -0.859 0.000 2.321 355 G HA2 0.408 4.368 3.960 -0.000 0.000 0.296 355 G HA3 0.408 4.368 3.960 -0.000 0.000 0.296 355 G C -1.668 172.949 174.900 -0.471 0.000 1.287 355 G CA -0.767 43.519 45.100 -1.357 0.000 0.846 355 G HN 0.446 nan 8.290 nan 0.000 0.508 356 H N -1.551 117.352 119.070 -0.278 0.000 3.042 356 H HA 0.700 5.256 4.556 -0.000 0.000 0.346 356 H C -1.751 173.585 175.328 0.014 0.000 1.294 356 H CA -1.017 55.002 56.048 -0.049 0.000 1.141 356 H CB 1.554 31.354 29.762 0.063 0.000 1.872 356 H HN 0.639 nan 8.280 nan 0.000 0.541 357 I N 1.981 122.623 120.570 0.120 0.000 2.498 357 I HA 0.269 4.439 4.170 -0.000 0.000 0.290 357 I C -0.638 175.570 176.117 0.151 0.000 1.032 357 I CA -0.560 60.789 61.300 0.082 0.000 1.073 357 I CB 2.291 40.316 38.000 0.042 0.000 1.251 357 I HN 0.532 nan 8.210 nan 0.000 0.426 358 T N 5.281 119.930 114.554 0.158 0.000 2.809 358 T HA 0.465 4.815 4.350 -0.000 0.000 0.284 358 T C -0.313 174.458 174.700 0.118 0.000 0.992 358 T CA -0.425 61.767 62.100 0.153 0.000 0.957 358 T CB 2.005 70.987 68.868 0.191 0.000 0.942 358 T HN 0.219 nan 8.240 nan 0.000 0.439 359 V N 4.453 124.426 119.914 0.097 0.000 2.370 359 V HA 0.625 4.745 4.120 -0.000 0.000 0.283 359 V C 0.653 176.815 176.094 0.113 0.000 1.023 359 V CA -0.816 61.544 62.300 0.101 0.000 0.857 359 V CB 1.385 33.269 31.823 0.101 0.000 0.985 359 V HN 1.062 nan 8.190 nan 0.000 0.443 360 T N 1.899 116.527 114.554 0.124 0.000 2.940 360 T HA 0.957 5.307 4.350 -0.000 0.000 0.288 360 T C -0.381 174.409 174.700 0.150 0.000 1.033 360 T CA -0.293 61.881 62.100 0.124 0.000 1.033 360 T CB 2.243 71.180 68.868 0.116 0.000 1.079 360 T HN 1.381 nan 8.240 nan 0.000 0.496 361 A N 1.858 124.753 122.820 0.125 0.000 2.586 361 A HA 0.729 5.049 4.320 -0.000 0.000 0.291 361 A C -2.741 174.892 177.584 0.081 0.000 1.062 361 A CA -1.371 50.741 52.037 0.124 0.000 0.666 361 A CB 0.667 19.712 19.000 0.075 0.000 1.281 361 A HN 0.518 nan 8.150 nan 0.000 0.421 362 P HA 0.043 nan 4.420 nan 0.000 0.223 362 P C 0.599 177.928 177.300 0.049 0.000 1.151 362 P CA 1.919 65.054 63.100 0.058 0.000 0.787 362 P CB 0.099 31.831 31.700 0.053 0.000 0.788 363 T N -5.186 109.392 114.554 0.040 0.000 2.900 363 T HA 0.457 4.807 4.350 -0.000 0.000 0.295 363 T C 0.687 175.413 174.700 0.044 0.000 1.044 363 T CA -0.801 61.327 62.100 0.047 0.000 0.995 363 T CB 1.394 70.296 68.868 0.057 0.000 1.072 363 T HN -0.273 nan 8.240 nan 0.000 0.473 364 M N 1.591 121.230 119.600 0.065 0.000 2.108 364 M HA -0.057 4.423 4.480 -0.000 0.000 0.261 364 M C 1.974 178.323 176.300 0.082 0.000 1.066 364 M CA 2.240 57.587 55.300 0.078 0.000 1.107 364 M CB -1.215 31.438 32.600 0.089 0.000 1.356 364 M HN 0.985 nan 8.290 nan 0.000 0.406 365 H N -0.071 118.993 119.070 -0.010 0.000 2.289 365 H HA -0.169 4.387 4.556 -0.000 0.000 0.296 365 H C 1.904 177.190 175.328 -0.069 0.000 1.091 365 H CA 2.628 58.660 56.048 -0.026 0.000 1.274 365 H CB -0.440 29.305 29.762 -0.028 0.000 1.364 365 H HN 0.614 nan 8.280 nan 0.000 0.490 366 E N -0.325 119.715 120.200 -0.267 0.000 2.038 366 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 366 E C 2.402 178.703 176.600 -0.498 0.000 1.000 366 E CA 1.239 57.354 56.400 -0.476 0.000 0.803 366 E CB -0.326 29.187 29.700 -0.311 0.000 0.750 366 E HN 0.596 nan 8.360 nan 0.000 0.448 367 A N 1.393 124.087 122.820 -0.210 0.000 1.884 367 A HA -0.314 4.006 4.320 -0.000 0.000 0.219 367 A C 1.913 179.474 177.584 -0.039 0.000 1.197 367 A CA 2.177 54.174 52.037 -0.067 0.000 0.637 367 A CB -0.764 18.262 19.000 0.042 0.000 0.827 367 A HN 0.357 nan 8.150 nan 0.000 0.450 368 E N -1.010 119.182 120.200 -0.013 0.000 2.204 368 E HA -0.115 4.235 4.350 -0.000 0.000 0.194 368 E C 1.939 178.526 176.600 -0.022 0.000 0.989 368 E CA 1.356 57.790 56.400 0.057 0.000 0.824 368 E CB -0.504 29.270 29.700 0.123 0.000 0.756 368 E HN 0.596 nan 8.360 nan 0.000 0.477 369 T N 0.523 114.966 114.554 -0.185 0.000 2.737 369 T HA -0.139 4.211 4.350 -0.000 0.000 0.265 369 T C 1.615 176.277 174.700 -0.063 0.000 1.038 369 T CA 1.408 63.387 62.100 -0.202 0.000 1.144 369 T CB -0.376 68.224 68.868 -0.445 0.000 0.866 369 T HN 0.367 nan 8.240 nan 0.000 0.434 370 H N -0.002 119.041 119.070 -0.045 0.000 2.352 370 H HA 0.034 4.590 4.556 -0.000 0.000 0.299 370 H C 2.198 177.526 175.328 -0.001 0.000 1.097 370 H CA 1.199 57.236 56.048 -0.018 0.000 1.311 370 H CB -0.052 29.704 29.762 -0.009 0.000 1.377 370 H HN 0.207 nan 8.280 nan 0.000 0.504 371 I N 0.665 121.313 120.570 0.130 0.000 3.059 371 I HA -0.177 3.993 4.170 -0.000 0.000 0.270 371 I C 2.256 178.413 176.117 0.066 0.000 1.238 371 I CA 0.380 61.732 61.300 0.087 0.000 1.478 371 I CB 0.119 38.163 38.000 0.072 0.000 1.097 371 I HN 0.199 nan 8.210 nan 0.000 0.455 372 Q N 1.746 121.584 119.800 0.063 0.000 2.173 372 Q HA -0.189 4.151 4.340 -0.000 0.000 0.208 372 Q C -0.901 175.129 176.000 0.049 0.000 0.989 372 Q CA 2.288 58.127 55.803 0.058 0.000 0.872 372 Q CB -1.201 27.569 28.738 0.053 0.000 0.909 372 Q HN 0.304 nan 8.270 nan 0.000 0.420 373 P HA -0.138 nan 4.420 nan 0.000 0.217 373 P C 1.264 178.583 177.300 0.031 0.000 1.150 373 P CA 0.916 64.037 63.100 0.035 0.000 0.832 373 P CB -0.139 31.581 31.700 0.032 0.000 0.787 374 L N -0.881 120.362 121.223 0.034 0.000 2.072 374 L HA -0.046 4.294 4.340 -0.000 0.000 0.205 374 L C 2.322 179.211 176.870 0.031 0.000 1.079 374 L CA 1.530 56.386 54.840 0.028 0.000 0.752 374 L CB -1.236 40.840 42.059 0.028 0.000 0.906 374 L HN -0.194 nan 8.230 nan 0.000 0.436 375 I N -0.270 120.323 120.570 0.039 0.000 2.076 375 I HA -0.332 3.838 4.170 -0.000 0.000 0.237 375 I C 2.197 178.338 176.117 0.040 0.000 1.059 375 I CA 1.663 62.989 61.300 0.044 0.000 1.317 375 I CB -0.682 37.353 38.000 0.057 0.000 1.037 375 I HN 0.289 nan 8.210 nan 0.000 0.398 376 D N 0.729 121.154 120.400 0.040 0.000 2.268 376 D HA -0.217 4.423 4.640 -0.000 0.000 0.189 376 D C 2.160 178.478 176.300 0.030 0.000 1.010 376 D CA 1.700 55.721 54.000 0.035 0.000 0.862 376 D CB -0.605 40.215 40.800 0.032 0.000 0.943 376 D HN 0.143 nan 8.370 nan 0.000 0.451 377 V N 0.338 120.268 119.914 0.026 0.000 2.287 377 V HA -0.202 3.918 4.120 -0.000 0.000 0.248 377 V C 2.599 178.706 176.094 0.023 0.000 1.053 377 V CA 1.277 63.590 62.300 0.021 0.000 1.027 377 V CB -0.520 31.312 31.823 0.016 0.000 0.646 377 V HN 0.089 nan 8.190 nan 0.000 0.447 378 V N 0.021 119.951 119.914 0.027 0.000 2.490 378 V HA -0.247 3.873 4.120 -0.000 0.000 0.250 378 V C 2.169 178.282 176.094 0.032 0.000 1.061 378 V CA 2.327 64.645 62.300 0.030 0.000 1.064 378 V CB -0.407 31.436 31.823 0.032 0.000 0.670 378 V HN 0.618 nan 8.190 nan 0.000 0.461 379 D N -0.538 119.882 120.400 0.034 0.000 2.106 379 D HA -0.076 4.564 4.640 -0.000 0.000 0.203 379 D C 2.308 178.625 176.300 0.029 0.000 0.977 379 D CA 0.918 54.939 54.000 0.034 0.000 0.844 379 D CB -0.345 40.477 40.800 0.037 0.000 1.002 379 D HN 0.278 nan 8.370 nan 0.000 0.461 380 R N 0.625 121.141 120.500 0.027 0.000 2.204 380 R HA -0.132 4.208 4.340 -0.000 0.000 0.253 380 R C 1.410 177.722 176.300 0.021 0.000 1.172 380 R CA 0.773 56.887 56.100 0.023 0.000 0.994 380 R CB -0.508 29.804 30.300 0.020 0.000 0.874 380 R HN 0.389 nan 8.270 nan 0.000 0.462 381 I N 0.000 120.583 120.570 0.022 0.000 2.984 381 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 381 I CA 0.000 61.313 61.300 0.022 0.000 1.566 381 I CB 0.000 38.013 38.000 0.022 0.000 1.214 381 I HN 0.000 nan 8.210 nan 0.000 0.494