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 1v1m_1_A DATA FIRST_RESID 6 DATA SEQUENCE KPQFPGASAE FIDKLEFIQP NVISGIPIYR VMDRQGQIIN PSEDPHLPKE DATA SEQUENCE KVLKLYKSMT LLNTMDRILY ESQRQGRISF YMTNYGEEGT HVGSAAALDN DATA SEQUENCE TDLVFGQYRE AGVLMYRDYP LELFMAQCYG NISDLGKGRQ MPVHYGCKER DATA SEQUENCE HFVTISSPLA TQIPQAVGAA YAAKRANANR VVICYFGEGA ASEGDAHAGF DATA SEQUENCE NFAATLECPI IFFCRNNGYA ISTPTSEQYR GDGIAARGPG YGIMSIRVDG DATA SEQUENCE NDVFAVYNAT KEARRRAVAE NQPFLIEAMT YRIGXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXDHP ISRLRHYLLS QGWWDEEQEK AWRKQSRRKV MEAFEQAERK DATA SEQUENCE PKPNPNLLFS DVYQEMPAQL RKQQESLARH LQTYGEHYPL DHFDK 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 6 K HA 0.000 nan 4.320 nan 0.000 0.191 6 K C 0.000 176.510 176.600 -0.150 0.000 0.988 6 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 6 K CB 0.000 32.485 32.500 -0.025 0.000 1.064 7 P HA 0.030 nan 4.420 nan 0.000 0.266 7 P C -0.621 176.529 177.300 -0.250 0.000 1.195 7 P CA -0.255 62.561 63.100 -0.473 0.000 0.768 7 P CB 0.601 31.988 31.700 -0.522 0.000 0.838 8 Q N 1.922 121.496 119.800 -0.377 0.000 2.324 8 Q HA 0.284 4.625 4.340 0.001 0.000 0.373 8 Q C -1.020 174.744 176.000 -0.394 0.000 0.909 8 Q CA -0.121 55.488 55.803 -0.323 0.000 1.135 8 Q CB 0.041 28.609 28.738 -0.283 0.000 1.313 8 Q HN 0.436 nan 8.270 nan 0.000 0.417 9 F N 1.565 121.487 119.950 -0.047 0.000 2.436 9 F HA 0.345 4.873 4.527 0.001 0.000 0.340 9 F C -1.014 174.764 175.800 -0.037 0.000 1.113 9 F CA -2.078 55.902 58.000 -0.032 0.000 1.022 9 F CB 1.101 40.081 39.000 -0.033 0.000 1.128 9 F HN -0.001 nan 8.300 nan 0.000 0.466 10 P HA 0.003 nan 4.420 nan 0.000 0.225 10 P C 1.464 178.800 177.300 0.060 0.000 1.156 10 P CA 0.831 63.972 63.100 0.069 0.000 0.787 10 P CB 0.163 31.892 31.700 0.048 0.000 0.802 11 G N -0.335 108.510 108.800 0.075 0.000 2.534 11 G HA2 0.267 4.228 3.960 0.001 0.000 0.217 11 G HA3 0.267 4.228 3.960 0.001 0.000 0.217 11 G C 0.536 175.440 174.900 0.007 0.000 1.128 11 G CA 0.675 45.790 45.100 0.026 0.000 0.784 11 G HN 0.638 nan 8.290 nan 0.000 0.542 12 A N -1.077 121.756 122.820 0.022 0.000 2.604 12 A HA 0.667 4.987 4.320 0.001 0.000 0.295 12 A C -0.746 176.839 177.584 0.003 0.000 1.067 12 A CA -0.220 51.815 52.037 -0.003 0.000 0.683 12 A CB 1.135 20.117 19.000 -0.030 0.000 1.281 12 A HN 0.453 nan 8.150 nan 0.000 0.407 13 S N 0.376 116.064 115.700 -0.019 0.000 2.438 13 S HA 0.778 5.248 4.470 0.001 0.000 0.316 13 S C -0.287 174.285 174.600 -0.048 0.000 1.084 13 S CA 0.416 58.598 58.200 -0.031 0.000 1.107 13 S CB 0.289 63.471 63.200 -0.030 0.000 0.981 13 S HN 2.329 nan 8.310 nan 0.000 0.466 14 A N 3.916 126.693 122.820 -0.071 0.000 2.597 14 A HA 0.693 5.014 4.320 0.001 0.000 0.292 14 A C -1.176 176.317 177.584 -0.152 0.000 1.057 14 A CA -0.783 51.200 52.037 -0.090 0.000 0.674 14 A CB 0.937 19.889 19.000 -0.081 0.000 1.278 14 A HN 0.648 nan 8.150 nan 0.000 0.416 15 E N -0.161 119.962 120.200 -0.127 0.000 2.312 15 E HA 0.677 5.028 4.350 0.001 0.000 0.259 15 E C -0.884 175.607 176.600 -0.181 0.000 1.122 15 E CA -0.137 56.175 56.400 -0.147 0.000 0.922 15 E CB 0.302 29.974 29.700 -0.047 0.000 1.109 15 E HN 0.373 nan 8.360 nan 0.000 0.442 16 F N 1.169 121.133 119.950 0.024 0.000 2.406 16 F HA 0.334 4.862 4.527 0.001 0.000 0.327 16 F C 0.517 176.317 175.800 -0.001 0.000 1.153 16 F CA -0.141 57.870 58.000 0.019 0.000 1.218 16 F CB 0.364 39.379 39.000 0.024 0.000 1.215 16 F HN 0.252 nan 8.300 nan 0.000 0.570 17 I N 1.466 122.169 120.570 0.221 0.000 2.647 17 I HA 0.263 4.434 4.170 0.001 0.000 0.295 17 I C -0.450 175.707 176.117 0.067 0.000 1.078 17 I CA -0.594 60.766 61.300 0.099 0.000 1.048 17 I CB 1.771 39.796 38.000 0.041 0.000 1.239 17 I HN 0.703 nan 8.210 nan 0.000 0.421 18 D N 6.036 126.455 120.400 0.032 0.000 2.395 18 D HA 0.081 4.722 4.640 0.001 0.000 0.213 18 D C -0.462 175.831 176.300 -0.012 0.000 1.110 18 D CA -0.060 53.940 54.000 0.000 0.000 0.835 18 D CB 0.274 41.071 40.800 -0.006 0.000 0.965 18 D HN 0.429 nan 8.370 nan 0.000 0.505 19 K N 0.163 120.556 120.400 -0.012 0.000 2.385 19 K HA 0.438 4.759 4.320 0.001 0.000 0.248 19 K C -0.790 175.783 176.600 -0.045 0.000 0.955 19 K CA -1.075 55.199 56.287 -0.022 0.000 0.816 19 K CB 2.319 34.812 32.500 -0.012 0.000 1.250 19 K HN -0.001 nan 8.250 nan 0.000 0.434 20 L N 1.892 123.083 121.223 -0.054 0.000 2.315 20 L HA 0.203 4.543 4.340 0.001 0.000 0.283 20 L C -0.842 175.969 176.870 -0.099 0.000 1.089 20 L CA 0.245 55.021 54.840 -0.107 0.000 0.833 20 L CB 0.294 42.303 42.059 -0.082 0.000 1.170 20 L HN 0.694 nan 8.230 nan 0.000 0.442 21 E N 4.924 125.025 120.200 -0.165 0.000 2.281 21 E HA 0.247 4.597 4.350 0.001 0.000 0.266 21 E C -1.444 175.053 176.600 -0.172 0.000 0.893 21 E CA -0.557 55.788 56.400 -0.092 0.000 0.798 21 E CB 1.624 31.300 29.700 -0.041 0.000 1.245 21 E HN 0.339 nan 8.360 nan 0.000 0.410 22 F N 2.250 122.197 119.950 -0.005 0.000 2.443 22 F HA 0.285 4.813 4.527 0.001 0.000 0.353 22 F C 0.705 176.500 175.800 -0.009 0.000 1.101 22 F CA -0.289 57.706 58.000 -0.009 0.000 1.226 22 F CB 0.540 39.535 39.000 -0.009 0.000 1.140 22 F HN 0.324 nan 8.300 nan 0.000 0.557 23 I N 3.604 124.269 120.570 0.159 0.000 2.416 23 I HA 0.120 4.291 4.170 0.001 0.000 0.288 23 I C -0.070 176.102 176.117 0.091 0.000 1.051 23 I CA -0.146 61.207 61.300 0.088 0.000 1.375 23 I CB 0.541 38.567 38.000 0.044 0.000 1.407 23 I HN 0.479 nan 8.210 nan 0.000 0.516 24 Q N 7.386 127.223 119.800 0.061 0.000 2.230 24 Q HA 0.404 4.745 4.340 0.001 0.000 0.253 24 Q C -2.120 173.894 176.000 0.024 0.000 0.919 24 Q CA -1.867 53.961 55.803 0.040 0.000 0.908 24 Q CB 1.056 29.814 28.738 0.034 0.000 1.245 24 Q HN 0.403 nan 8.270 nan 0.000 0.437 25 P HA 0.070 nan 4.420 nan 0.000 0.275 25 P C -1.275 176.032 177.300 0.011 0.000 1.227 25 P CA -0.256 62.850 63.100 0.010 0.000 0.781 25 P CB 0.488 32.194 31.700 0.009 0.000 0.906 26 N N 1.125 119.830 118.700 0.007 0.000 2.767 26 N HA 0.197 4.938 4.740 0.001 0.000 0.238 26 N C 0.817 176.334 175.510 0.011 0.000 1.083 26 N CA -0.567 52.489 53.050 0.009 0.000 0.964 26 N CB 0.808 39.299 38.487 0.006 0.000 1.252 26 N HN 0.050 nan 8.380 nan 0.000 0.512 27 V N 0.910 120.834 119.914 0.018 0.000 2.685 27 V HA -0.030 4.091 4.120 0.001 0.000 0.244 27 V C 1.792 177.903 176.094 0.028 0.000 1.054 27 V CA 0.630 62.945 62.300 0.026 0.000 1.076 27 V CB -0.211 31.634 31.823 0.038 0.000 0.725 27 V HN 0.511 nan 8.190 nan 0.000 0.467 28 I N 0.285 120.869 120.570 0.023 0.000 2.226 28 I HA -0.120 4.051 4.170 0.001 0.000 0.245 28 I C 1.311 177.440 176.117 0.021 0.000 1.100 28 I CA 1.452 62.765 61.300 0.022 0.000 1.374 28 I CB -0.258 37.752 38.000 0.018 0.000 1.057 28 I HN 0.115 nan 8.210 nan 0.000 0.413 29 S N 1.111 116.821 115.700 0.017 0.000 2.790 29 S HA 0.526 4.996 4.470 0.001 0.000 0.202 29 S C 0.505 175.112 174.600 0.012 0.000 1.383 29 S CA -0.518 57.691 58.200 0.015 0.000 1.026 29 S CB 0.012 63.219 63.200 0.013 0.000 1.253 29 S HN 0.388 nan 8.310 nan 0.000 0.489 30 G N 1.302 110.111 108.800 0.014 0.000 2.653 30 G HA2 0.455 4.415 3.960 0.001 0.000 0.265 30 G HA3 0.455 4.415 3.960 0.001 0.000 0.265 30 G C 0.074 174.976 174.900 0.004 0.000 1.237 30 G CA -0.832 44.273 45.100 0.008 0.000 0.946 30 G HN 0.621 nan 8.290 nan 0.000 0.522 31 I N 2.556 123.123 120.570 -0.005 0.000 2.828 31 I HA 0.012 4.183 4.170 0.001 0.000 0.292 31 I C -1.288 174.831 176.117 0.003 0.000 1.206 31 I CA -0.800 60.495 61.300 -0.007 0.000 1.420 31 I CB 0.551 38.538 38.000 -0.021 0.000 1.368 31 I HN 0.286 nan 8.210 nan 0.000 0.556 32 P HA 0.183 nan 4.420 nan 0.000 0.272 32 P C -0.565 176.758 177.300 0.039 0.000 1.230 32 P CA -0.116 63.000 63.100 0.027 0.000 0.788 32 P CB 0.787 32.507 31.700 0.033 0.000 0.949 33 I N 1.787 122.385 120.570 0.046 0.000 2.297 33 I HA 0.130 4.301 4.170 0.001 0.000 0.291 33 I C 0.366 176.545 176.117 0.104 0.000 1.033 33 I CA -0.942 60.389 61.300 0.053 0.000 1.253 33 I CB 0.126 38.138 38.000 0.019 0.000 1.396 33 I HN 0.308 nan 8.210 nan 0.000 0.476 34 Y N 8.371 128.661 120.300 -0.017 0.000 2.442 34 Y HA 0.308 4.859 4.550 0.001 0.000 0.330 34 Y C 0.056 175.959 175.900 0.004 0.000 1.129 34 Y CA -0.259 57.838 58.100 -0.006 0.000 1.365 34 Y CB 0.363 38.818 38.460 -0.009 0.000 1.233 34 Y HN 0.543 nan 8.280 nan 0.000 0.529 35 R N 4.739 124.999 120.500 -0.399 0.000 2.673 35 R HA 0.570 4.911 4.340 0.001 0.000 0.281 35 R C -1.458 174.564 176.300 -0.464 0.000 0.991 35 R CA -0.609 55.260 56.100 -0.386 0.000 0.896 35 R CB 1.607 31.823 30.300 -0.139 0.000 1.201 35 R HN 0.656 nan 8.270 nan 0.000 0.457 36 V N 3.582 123.279 119.914 -0.361 0.000 2.908 36 V HA 0.188 4.309 4.120 0.001 0.000 0.240 36 V C 0.624 176.678 176.094 -0.066 0.000 1.117 36 V CA 0.773 62.947 62.300 -0.209 0.000 1.133 36 V CB 0.319 32.055 31.823 -0.145 0.000 0.857 36 V HN 0.769 nan 8.190 nan 0.000 0.478 37 M N 0.784 120.365 119.600 -0.031 0.000 2.464 37 M HA 0.657 5.137 4.480 0.001 0.000 0.308 37 M C -0.951 175.356 176.300 0.012 0.000 1.127 37 M CA -0.879 54.434 55.300 0.021 0.000 0.913 37 M CB 1.983 34.632 32.600 0.082 0.000 1.689 37 M HN 0.195 nan 8.290 nan 0.000 0.445 38 D N 2.138 122.554 120.400 0.027 0.000 2.414 38 D HA 0.196 4.837 4.640 0.001 0.000 0.259 38 D C 0.520 176.848 176.300 0.046 0.000 1.269 38 D CA -0.296 53.720 54.000 0.027 0.000 1.028 38 D CB 0.623 41.435 40.800 0.021 0.000 1.093 38 D HN 0.761 nan 8.370 nan 0.000 0.545 39 R N -1.652 118.876 120.500 0.046 0.000 2.237 39 R HA -0.048 4.293 4.340 0.001 0.000 0.219 39 R C 1.082 177.420 176.300 0.064 0.000 1.080 39 R CA 0.924 57.067 56.100 0.071 0.000 0.995 39 R CB -0.034 30.304 30.300 0.062 0.000 0.875 39 R HN 0.341 nan 8.270 nan 0.000 0.462 40 Q N -0.980 118.823 119.800 0.004 0.000 2.246 40 Q HA 0.216 4.556 4.340 0.001 0.000 0.202 40 Q C 0.606 176.626 176.000 0.032 0.000 0.883 40 Q CA 0.511 56.260 55.803 -0.090 0.000 0.952 40 Q CB 0.973 29.647 28.738 -0.107 0.000 1.078 40 Q HN 0.399 nan 8.270 nan 0.000 0.493 41 G N 0.342 109.217 108.800 0.126 0.000 2.160 41 G HA2 -0.251 3.709 3.960 0.001 0.000 0.251 41 G HA3 -0.251 3.709 3.960 0.001 0.000 0.251 41 G C -0.171 174.853 174.900 0.207 0.000 1.008 41 G CA 0.005 45.224 45.100 0.198 0.000 0.724 41 G HN 0.213 nan 8.290 nan 0.000 0.514 42 Q N -0.045 119.826 119.800 0.117 0.000 2.241 42 Q HA 0.492 4.833 4.340 0.001 0.000 0.254 42 Q C 0.777 176.832 176.000 0.093 0.000 0.917 42 Q CA -0.869 54.994 55.803 0.101 0.000 0.919 42 Q CB 1.506 30.269 28.738 0.042 0.000 1.237 42 Q HN 0.286 nan 8.270 nan 0.000 0.434 43 I N 3.324 123.951 120.570 0.096 0.000 2.598 43 I HA -0.054 4.116 4.170 0.001 0.000 0.284 43 I C 1.650 177.780 176.117 0.023 0.000 1.140 43 I CA 0.369 61.695 61.300 0.043 0.000 1.420 43 I CB 0.074 38.082 38.000 0.014 0.000 1.387 43 I HN 0.673 nan 8.210 nan 0.000 0.553 44 I N 4.702 125.277 120.570 0.009 0.000 2.400 44 I HA -0.113 4.058 4.170 0.001 0.000 0.248 44 I C 0.822 176.947 176.117 0.013 0.000 1.109 44 I CA 0.932 62.237 61.300 0.010 0.000 1.425 44 I CB 0.006 38.007 38.000 0.003 0.000 1.094 44 I HN 0.603 nan 8.210 nan 0.000 0.425 45 N N 0.281 118.987 118.700 0.011 0.000 2.577 45 N HA 0.207 4.948 4.740 0.001 0.000 0.275 45 N C -2.169 173.349 175.510 0.013 0.000 1.091 45 N CA -2.096 50.967 53.050 0.022 0.000 0.843 45 N CB 1.570 40.080 38.487 0.038 0.000 1.295 45 N HN -0.258 nan 8.380 nan 0.000 0.530 46 P HA -0.200 nan 4.420 nan 0.000 0.217 46 P C 1.274 178.590 177.300 0.026 0.000 1.151 46 P CA 1.563 64.678 63.100 0.025 0.000 0.849 46 P CB 0.186 31.918 31.700 0.053 0.000 0.787 47 S N -1.012 114.710 115.700 0.037 0.000 2.465 47 S HA -0.165 4.306 4.470 0.001 0.000 0.241 47 S C 1.514 176.133 174.600 0.032 0.000 1.000 47 S CA 1.099 59.324 58.200 0.042 0.000 0.964 47 S CB -0.817 62.408 63.200 0.042 0.000 0.763 47 S HN 0.146 nan 8.310 nan 0.000 0.512 48 E N 1.023 121.235 120.200 0.020 0.000 2.481 48 E HA 0.191 4.541 4.350 0.001 0.000 0.198 48 E C -0.288 176.270 176.600 -0.070 0.000 1.027 48 E CA -0.102 56.320 56.400 0.038 0.000 0.900 48 E CB -0.225 29.546 29.700 0.118 0.000 0.993 48 E HN 0.549 nan 8.360 nan 0.000 0.482 49 D N 2.665 122.950 120.400 -0.191 0.000 2.434 49 D HA -0.017 4.624 4.640 0.001 0.000 0.252 49 D C -1.341 174.683 176.300 -0.461 0.000 1.185 49 D CA -1.379 52.347 54.000 -0.456 0.000 0.886 49 D CB 1.400 41.740 40.800 -0.767 0.000 1.148 49 D HN -0.053 nan 8.370 nan 0.000 0.483 50 P HA -0.065 nan 4.420 nan 0.000 0.236 50 P C -0.237 176.943 177.300 -0.201 0.000 1.177 50 P CA 0.214 63.177 63.100 -0.229 0.000 0.773 50 P CB 0.087 31.675 31.700 -0.187 0.000 0.878 51 H N -0.839 118.121 119.070 -0.183 0.000 2.527 51 H HA -0.132 4.424 4.556 0.001 0.000 0.321 51 H C 0.189 175.491 175.328 -0.042 0.000 1.092 51 H CA 0.164 56.169 56.048 -0.071 0.000 1.118 51 H CB -2.359 27.399 29.762 -0.007 0.000 1.536 51 H HN 0.305 nan 8.280 nan 0.000 0.407 52 L N 2.053 123.233 121.223 -0.072 0.000 2.453 52 L HA 0.097 4.438 4.340 0.001 0.000 0.272 52 L C -1.034 175.906 176.870 0.116 0.000 1.182 52 L CA -1.500 53.324 54.840 -0.027 0.000 0.858 52 L CB 0.245 42.221 42.059 -0.138 0.000 1.120 52 L HN 0.065 nan 8.230 nan 0.000 0.474 53 P HA -0.009 nan 4.420 nan 0.000 0.269 53 P C 0.197 177.423 177.300 -0.123 0.000 1.215 53 P CA -0.348 62.761 63.100 0.015 0.000 0.780 53 P CB 0.751 32.444 31.700 -0.011 0.000 0.898 54 K N 1.776 121.907 120.400 -0.448 0.000 2.044 54 K HA -0.256 4.064 4.320 0.001 0.000 0.210 54 K C 1.868 178.192 176.600 -0.460 0.000 1.049 54 K CA 2.103 57.779 56.287 -1.018 0.000 0.927 54 K CB -0.165 31.508 32.500 -1.379 0.000 0.713 54 K HN 0.546 nan 8.250 nan 0.000 0.443 55 E N 0.569 120.600 120.200 -0.281 0.000 2.077 55 E HA -0.265 4.086 4.350 0.001 0.000 0.193 55 E C 2.000 178.553 176.600 -0.079 0.000 0.989 55 E CA 1.519 57.824 56.400 -0.158 0.000 0.800 55 E CB 0.004 29.637 29.700 -0.111 0.000 0.746 55 E HN 0.255 nan 8.360 nan 0.000 0.452 56 K N -0.015 120.363 120.400 -0.036 0.000 2.057 56 K HA -0.094 4.227 4.320 0.001 0.000 0.206 56 K C 2.000 178.648 176.600 0.080 0.000 1.050 56 K CA 1.314 57.629 56.287 0.047 0.000 0.935 56 K CB 0.041 32.581 32.500 0.067 0.000 0.715 56 K HN 0.037 nan 8.250 nan 0.000 0.439 57 V N 1.408 121.374 119.914 0.087 0.000 2.427 57 V HA -0.211 3.910 4.120 0.001 0.000 0.248 57 V C 2.199 178.357 176.094 0.106 0.000 1.051 57 V CA 1.468 63.881 62.300 0.188 0.000 1.048 57 V CB -0.382 31.721 31.823 0.466 0.000 0.666 57 V HN 0.314 nan 8.190 nan 0.000 0.456 58 L N -0.074 121.151 121.223 0.004 0.000 2.083 58 L HA -0.191 4.150 4.340 0.001 0.000 0.209 58 L C 2.583 179.395 176.870 -0.097 0.000 1.083 58 L CA 1.770 56.553 54.840 -0.096 0.000 0.752 58 L CB -0.561 41.413 42.059 -0.142 0.000 0.899 58 L HN 0.321 nan 8.230 nan 0.000 0.433 59 K N 0.691 121.069 120.400 -0.037 0.000 2.097 59 K HA -0.156 4.165 4.320 0.001 0.000 0.205 59 K C 2.136 178.789 176.600 0.088 0.000 1.050 59 K CA 1.055 57.335 56.287 -0.012 0.000 0.938 59 K CB -0.010 32.495 32.500 0.008 0.000 0.718 59 K HN 0.234 nan 8.250 nan 0.000 0.442 60 L N -0.012 121.299 121.223 0.147 0.000 2.012 60 L HA -0.228 4.113 4.340 0.001 0.000 0.210 60 L C 2.553 179.462 176.870 0.065 0.000 1.073 60 L CA 1.589 56.512 54.840 0.139 0.000 0.748 60 L CB -0.761 41.343 42.059 0.074 0.000 0.891 60 L HN 0.249 nan 8.230 nan 0.000 0.431 61 Y N 1.012 121.244 120.300 -0.114 0.000 2.145 61 Y HA -0.245 4.305 4.550 0.001 0.000 0.286 61 Y C 2.575 178.379 175.900 -0.160 0.000 1.145 61 Y CA 1.616 59.599 58.100 -0.195 0.000 1.148 61 Y CB -0.092 38.136 38.460 -0.387 0.000 0.981 61 Y HN 0.000 nan 8.280 nan 0.000 0.507 62 K N -0.742 119.504 120.400 -0.257 0.000 2.155 62 K HA -0.088 4.233 4.320 0.001 0.000 0.203 62 K C 2.266 178.905 176.600 0.064 0.000 1.052 62 K CA 1.214 57.336 56.287 -0.275 0.000 0.948 62 K CB -0.127 31.990 32.500 -0.638 0.000 0.728 62 K HN 0.181 nan 8.250 nan 0.000 0.448 63 S N 1.283 117.009 115.700 0.042 0.000 2.356 63 S HA -0.119 4.352 4.470 0.001 0.000 0.223 63 S C 1.935 176.579 174.600 0.073 0.000 1.032 63 S CA 1.290 59.555 58.200 0.110 0.000 1.005 63 S CB -0.108 63.199 63.200 0.178 0.000 0.867 63 S HN 0.248 nan 8.310 nan 0.000 0.449 64 M N 1.185 120.791 119.600 0.010 0.000 2.117 64 M HA -0.119 4.361 4.480 0.001 0.000 0.262 64 M C 2.573 178.858 176.300 -0.026 0.000 1.065 64 M CA 1.813 57.109 55.300 -0.007 0.000 1.114 64 M CB -1.234 31.345 32.600 -0.035 0.000 1.361 64 M HN 0.524 nan 8.290 nan 0.000 0.408 65 T N -0.637 113.859 114.554 -0.096 0.000 2.857 65 T HA -0.084 4.267 4.350 0.001 0.000 0.266 65 T C 1.708 176.425 174.700 0.029 0.000 1.048 65 T CA 0.710 62.777 62.100 -0.055 0.000 1.139 65 T CB -0.593 68.230 68.868 -0.075 0.000 0.874 65 T HN 0.199 nan 8.240 nan 0.000 0.455 66 L N 0.730 122.028 121.223 0.126 0.000 2.079 66 L HA 0.134 4.475 4.340 0.001 0.000 0.210 66 L C 2.290 179.148 176.870 -0.019 0.000 1.081 66 L CA 1.310 56.181 54.840 0.051 0.000 0.752 66 L CB -1.059 41.103 42.059 0.171 0.000 0.896 66 L HN 0.274 nan 8.230 nan 0.000 0.433 67 L N -0.114 121.101 121.223 -0.014 0.000 2.046 67 L HA -0.238 4.102 4.340 0.001 0.000 0.208 67 L C 2.352 179.208 176.870 -0.023 0.000 1.077 67 L CA 1.926 56.724 54.840 -0.070 0.000 0.747 67 L CB -1.115 40.916 42.059 -0.048 0.000 0.896 67 L HN 0.493 nan 8.230 nan 0.000 0.432 68 N N -1.282 117.441 118.700 0.038 0.000 2.166 68 N HA -0.175 4.565 4.740 0.001 0.000 0.186 68 N C 1.563 177.124 175.510 0.084 0.000 1.019 68 N CA 1.854 54.981 53.050 0.129 0.000 0.856 68 N CB 0.045 38.599 38.487 0.111 0.000 0.993 68 N HN 0.440 nan 8.380 nan 0.000 0.426 69 T N 1.295 115.843 114.554 -0.010 0.000 2.746 69 T HA -0.112 4.239 4.350 0.001 0.000 0.267 69 T C 1.945 176.608 174.700 -0.061 0.000 1.039 69 T CA 1.103 63.167 62.100 -0.059 0.000 1.142 69 T CB -0.105 68.685 68.868 -0.131 0.000 0.866 69 T HN 0.278 nan 8.240 nan 0.000 0.444 70 M N 0.973 120.533 119.600 -0.068 0.000 2.117 70 M HA -0.144 4.337 4.480 0.001 0.000 0.262 70 M C 1.723 177.988 176.300 -0.060 0.000 1.065 70 M CA 1.698 56.949 55.300 -0.081 0.000 1.114 70 M CB -0.180 32.340 32.600 -0.132 0.000 1.361 70 M HN 0.021 nan 8.290 nan 0.000 0.408 71 D N 0.244 120.648 120.400 0.007 0.000 2.133 71 D HA -0.176 4.464 4.640 0.001 0.000 0.195 71 D C 2.021 178.359 176.300 0.064 0.000 0.997 71 D CA 1.387 55.426 54.000 0.065 0.000 0.840 71 D CB -0.264 40.507 40.800 -0.049 0.000 0.947 71 D HN 0.415 nan 8.370 nan 0.000 0.452 72 R N -0.123 120.437 120.500 0.100 0.000 2.081 72 R HA -0.035 4.306 4.340 0.001 0.000 0.235 72 R C 2.537 178.829 176.300 -0.015 0.000 1.131 72 R CA 0.780 56.932 56.100 0.088 0.000 0.960 72 R CB -0.198 30.118 30.300 0.027 0.000 0.856 72 R HN 0.252 nan 8.270 nan 0.000 0.436 73 I N 0.420 120.917 120.570 -0.123 0.000 2.286 73 I HA -0.234 3.937 4.170 0.001 0.000 0.245 73 I C 2.061 178.009 176.117 -0.282 0.000 1.104 73 I CA 1.098 62.242 61.300 -0.260 0.000 1.397 73 I CB -0.082 37.705 38.000 -0.356 0.000 1.072 73 I HN 0.117 nan 8.210 nan 0.000 0.417 74 L N -0.782 120.250 121.223 -0.317 0.000 2.156 74 L HA -0.211 4.130 4.340 0.001 0.000 0.208 74 L C 2.632 179.148 176.870 -0.590 0.000 1.095 74 L CA 1.155 55.684 54.840 -0.519 0.000 0.770 74 L CB -0.703 40.786 42.059 -0.950 0.000 0.914 74 L HN 0.243 nan 8.230 nan 0.000 0.439 75 Y N 1.532 121.519 120.300 -0.521 0.000 2.128 75 Y HA -0.354 4.196 4.550 0.001 0.000 0.284 75 Y C 2.644 178.468 175.900 -0.127 0.000 1.154 75 Y CA 2.209 60.186 58.100 -0.205 0.000 1.149 75 Y CB -0.034 38.420 38.460 -0.011 0.000 0.976 75 Y HN 0.188 nan 8.280 nan 0.000 0.505 76 E N -0.245 119.937 120.200 -0.031 0.000 2.077 76 E HA -0.197 4.154 4.350 0.001 0.000 0.193 76 E C 2.466 178.998 176.600 -0.112 0.000 0.989 76 E CA 1.577 57.935 56.400 -0.070 0.000 0.800 76 E CB -0.716 28.965 29.700 -0.032 0.000 0.746 76 E HN 0.369 nan 8.360 nan 0.000 0.452 77 S N -0.531 115.113 115.700 -0.093 0.000 2.365 77 S HA -0.254 4.217 4.470 0.001 0.000 0.225 77 S C 1.960 176.514 174.600 -0.076 0.000 1.039 77 S CA 1.696 59.905 58.200 0.015 0.000 1.033 77 S CB -0.404 62.921 63.200 0.209 0.000 0.887 77 S HN 0.410 nan 8.310 nan 0.000 0.447 78 Q N 0.680 120.370 119.800 -0.184 0.000 2.079 78 Q HA -0.066 4.275 4.340 0.001 0.000 0.200 78 Q C 2.296 178.174 176.000 -0.203 0.000 0.974 78 Q CA 1.184 56.870 55.803 -0.195 0.000 0.840 78 Q CB -0.282 28.317 28.738 -0.232 0.000 0.898 78 Q HN 0.520 nan 8.270 nan 0.000 0.430 79 R N 0.138 120.467 120.500 -0.285 0.000 2.120 79 R HA -0.104 4.237 4.340 0.001 0.000 0.234 79 R C 2.036 178.270 176.300 -0.109 0.000 1.123 79 R CA 1.105 57.070 56.100 -0.224 0.000 0.975 79 R CB -0.115 30.036 30.300 -0.248 0.000 0.866 79 R HN 0.475 nan 8.270 nan 0.000 0.446 80 Q N -0.582 119.171 119.800 -0.079 0.000 2.444 80 Q HA 0.069 4.409 4.340 0.001 0.000 0.206 80 Q C 0.761 176.748 176.000 -0.022 0.000 0.948 80 Q CA 0.483 56.268 55.803 -0.031 0.000 0.946 80 Q CB 0.547 29.286 28.738 0.001 0.000 1.027 80 Q HN 0.531 nan 8.270 nan 0.000 0.513 81 G N 1.548 110.323 108.800 -0.042 0.000 2.153 81 G HA2 -0.340 3.620 3.960 0.001 0.000 0.252 81 G HA3 -0.340 3.620 3.960 0.001 0.000 0.252 81 G C 0.780 175.666 174.900 -0.023 0.000 0.994 81 G CA 0.548 45.630 45.100 -0.031 0.000 0.698 81 G HN 0.339 nan 8.290 nan 0.000 0.521 82 R N -0.372 120.120 120.500 -0.013 0.000 2.119 82 R HA 0.228 4.568 4.340 0.001 0.000 0.222 82 R C 1.702 177.922 176.300 -0.134 0.000 1.088 82 R CA 1.411 57.518 56.100 0.011 0.000 0.984 82 R CB -0.014 30.364 30.300 0.131 0.000 0.884 82 R HN 0.777 nan 8.270 nan 0.000 0.447 83 I N -2.891 117.554 120.570 -0.209 0.000 2.846 83 I HA 0.279 4.450 4.170 0.001 0.000 0.307 83 I C 0.983 177.029 176.117 -0.118 0.000 1.053 83 I CA -0.740 60.385 61.300 -0.291 0.000 1.050 83 I CB 2.208 39.958 38.000 -0.417 0.000 1.239 83 I HN -0.182 nan 8.210 nan 0.000 0.439 84 S N 2.655 118.317 115.700 -0.064 0.000 2.528 84 S HA 0.247 4.718 4.470 0.001 0.000 0.219 84 S C -0.019 174.659 174.600 0.130 0.000 0.985 84 S CA 0.074 58.282 58.200 0.013 0.000 0.914 84 S CB -0.312 62.887 63.200 -0.001 0.000 0.776 84 S HN 0.728 nan 8.310 nan 0.000 0.526 85 F N -0.426 119.479 119.950 -0.074 0.000 2.725 85 F HA 0.611 5.139 4.527 0.001 0.000 0.309 85 F C -2.190 173.631 175.800 0.036 0.000 1.132 85 F CA -1.208 56.761 58.000 -0.052 0.000 0.957 85 F CB 0.941 39.889 39.000 -0.087 0.000 1.286 85 F HN 0.026 nan 8.300 nan 0.000 0.440 86 Y N 5.520 125.322 120.300 -0.830 0.000 2.521 86 Y HA 0.678 5.229 4.550 0.001 0.000 0.328 86 Y C -1.984 173.443 175.900 -0.788 0.000 1.151 86 Y CA -1.249 56.475 58.100 -0.627 0.000 1.054 86 Y CB 1.691 39.982 38.460 -0.281 0.000 1.338 86 Y HN 0.548 nan 8.280 nan 0.000 0.453 87 M N 4.963 123.871 119.600 -1.154 0.000 2.253 87 M HA 0.351 4.831 4.480 0.001 0.000 0.314 87 M C -0.093 175.702 176.300 -0.842 0.000 1.019 87 M CA -0.650 54.164 55.300 -0.810 0.000 0.932 87 M CB 1.410 33.607 32.600 -0.671 0.000 1.606 87 M HN 0.792 nan 8.290 nan 0.000 0.430 88 T N -0.897 113.367 114.554 -0.484 0.000 2.824 88 T HA 0.422 4.773 4.350 0.001 0.000 0.277 88 T C 0.635 175.096 174.700 -0.399 0.000 0.975 88 T CA -0.596 61.204 62.100 -0.500 0.000 0.966 88 T CB 1.164 69.570 68.868 -0.771 0.000 1.054 88 T HN 0.610 nan 8.240 nan 0.000 0.533 89 N N -0.297 118.159 118.700 -0.407 0.000 2.204 89 N HA 0.094 4.835 4.740 0.001 0.000 0.219 89 N C -0.889 174.601 175.510 -0.033 0.000 1.151 89 N CA -0.086 52.851 53.050 -0.188 0.000 0.867 89 N CB 0.180 38.578 38.487 -0.148 0.000 1.043 89 N HN 0.548 nan 8.380 nan 0.000 0.516 90 Y N 0.976 121.286 120.300 0.017 0.000 2.526 90 Y HA 0.241 4.792 4.550 0.001 0.000 0.330 90 Y C 1.835 177.739 175.900 0.006 0.000 1.156 90 Y CA 0.204 58.328 58.100 0.039 0.000 1.419 90 Y CB 0.134 38.611 38.460 0.028 0.000 1.250 90 Y HN 0.256 nan 8.280 nan 0.000 0.540 91 G N 2.220 111.075 108.800 0.092 0.000 2.205 91 G HA2 -0.279 3.681 3.960 0.001 0.000 0.261 91 G HA3 -0.279 3.681 3.960 0.001 0.000 0.261 91 G C 0.834 175.738 174.900 0.005 0.000 0.980 91 G CA 0.366 45.427 45.100 -0.065 0.000 0.632 91 G HN 0.544 nan 8.290 nan 0.000 0.533 92 E N -0.067 120.185 120.200 0.088 0.000 2.538 92 E HA 0.208 4.559 4.350 0.001 0.000 0.207 92 E C 1.742 178.474 176.600 0.219 0.000 1.002 92 E CA 0.421 56.926 56.400 0.176 0.000 0.952 92 E CB 0.326 30.170 29.700 0.240 0.000 1.031 92 E HN 0.638 nan 8.360 nan 0.000 0.476 93 E N 0.401 120.682 120.200 0.135 0.000 2.106 93 E HA -0.093 4.258 4.350 0.001 0.000 0.192 93 E C 2.028 178.686 176.600 0.097 0.000 0.984 93 E CA 1.320 57.797 56.400 0.129 0.000 0.806 93 E CB -0.289 29.497 29.700 0.143 0.000 0.750 93 E HN 0.270 nan 8.360 nan 0.000 0.458 94 G N 0.569 109.406 108.800 0.062 0.000 2.394 94 G HA2 -0.265 3.696 3.960 0.001 0.000 0.215 94 G HA3 -0.265 3.696 3.960 0.001 0.000 0.215 94 G C 1.767 176.666 174.900 -0.003 0.000 1.165 94 G CA 1.425 46.536 45.100 0.017 0.000 0.784 94 G HN 0.415 nan 8.290 nan 0.000 0.535 95 T N -0.948 113.596 114.554 -0.015 0.000 2.759 95 T HA -0.176 4.175 4.350 0.001 0.000 0.269 95 T C 2.053 176.537 174.700 -0.360 0.000 1.042 95 T CA 1.862 63.902 62.100 -0.099 0.000 1.140 95 T CB -0.499 68.309 68.868 -0.100 0.000 0.864 95 T HN 0.462 nan 8.240 nan 0.000 0.455 96 H N 0.208 119.216 119.070 -0.103 0.000 2.355 96 H HA 0.289 4.845 4.556 0.001 0.000 0.303 96 H C 2.490 177.750 175.328 -0.114 0.000 1.061 96 H CA 1.027 56.965 56.048 -0.185 0.000 1.368 96 H CB -0.262 29.374 29.762 -0.210 0.000 1.412 96 H HN 0.164 nan 8.280 nan 0.000 0.523 97 V N 0.276 120.209 119.914 0.032 0.000 2.427 97 V HA -0.145 3.976 4.120 0.001 0.000 0.248 97 V C 2.567 178.571 176.094 -0.151 0.000 1.051 97 V CA 1.851 64.134 62.300 -0.029 0.000 1.048 97 V CB -0.973 30.884 31.823 0.055 0.000 0.666 97 V HN 0.647 nan 8.190 nan 0.000 0.456 98 G N 0.500 109.263 108.800 -0.062 0.000 2.418 98 G HA2 -0.263 3.697 3.960 0.001 0.000 0.217 98 G HA3 -0.263 3.697 3.960 0.001 0.000 0.217 98 G C 1.880 176.803 174.900 0.039 0.000 1.158 98 G CA 1.380 46.490 45.100 0.016 0.000 0.771 98 G HN 0.631 nan 8.290 nan 0.000 0.545 99 S N 1.383 117.058 115.700 -0.041 0.000 2.355 99 S HA 0.151 4.622 4.470 0.001 0.000 0.222 99 S C 2.651 177.213 174.600 -0.063 0.000 1.031 99 S CA 1.447 59.612 58.200 -0.058 0.000 0.993 99 S CB -0.612 62.446 63.200 -0.237 0.000 0.859 99 S HN 0.588 nan 8.310 nan 0.000 0.453 100 A N 2.336 125.103 122.820 -0.088 0.000 1.940 100 A HA 0.197 4.518 4.320 0.001 0.000 0.219 100 A C 2.509 179.932 177.584 -0.268 0.000 1.176 100 A CA 1.897 53.879 52.037 -0.091 0.000 0.631 100 A CB -1.486 17.494 19.000 -0.032 0.000 0.814 100 A HN 0.906 nan 8.150 nan 0.000 0.446 101 A N -0.570 121.917 122.820 -0.556 0.000 2.070 101 A HA 0.237 4.558 4.320 0.001 0.000 0.220 101 A C 2.233 179.884 177.584 0.112 0.000 1.159 101 A CA 1.723 53.515 52.037 -0.408 0.000 0.656 101 A CB -0.639 18.179 19.000 -0.303 0.000 0.800 101 A HN 1.074 nan 8.150 nan 0.000 0.453 102 A N -0.984 121.840 122.820 0.006 0.000 2.218 102 A HA 0.468 4.789 4.320 0.001 0.000 0.209 102 A C 0.842 178.365 177.584 -0.102 0.000 1.168 102 A CA -0.059 51.853 52.037 -0.208 0.000 0.804 102 A CB -0.236 18.466 19.000 -0.495 0.000 0.834 102 A HN 0.424 nan 8.150 nan 0.000 0.482 103 L N 0.116 121.330 121.223 -0.015 0.000 2.399 103 L HA 0.336 4.677 4.340 0.001 0.000 0.265 103 L C -0.580 176.324 176.870 0.056 0.000 1.089 103 L CA -1.101 53.747 54.840 0.013 0.000 0.802 103 L CB 0.585 42.674 42.059 0.049 0.000 1.180 103 L HN 0.044 nan 8.230 nan 0.000 0.454 104 D N 0.271 120.692 120.400 0.035 0.000 2.341 104 D HA 0.060 4.701 4.640 0.001 0.000 0.245 104 D C 0.845 177.187 176.300 0.070 0.000 1.106 104 D CA 0.059 54.087 54.000 0.046 0.000 0.905 104 D CB 0.706 41.511 40.800 0.009 0.000 1.202 104 D HN 0.436 nan 8.370 nan 0.000 0.426 105 N N -0.448 118.307 118.700 0.092 0.000 2.289 105 N HA -0.156 4.584 4.740 0.001 0.000 0.184 105 N C 1.248 176.828 175.510 0.116 0.000 1.016 105 N CA 1.095 54.225 53.050 0.133 0.000 0.872 105 N CB 0.030 38.596 38.487 0.132 0.000 0.973 105 N HN 0.451 nan 8.380 nan 0.000 0.433 106 T N -2.512 112.026 114.554 -0.027 0.000 3.086 106 T HA 0.074 4.425 4.350 0.001 0.000 0.250 106 T C 0.069 174.569 174.700 -0.333 0.000 1.074 106 T CA -0.340 61.547 62.100 -0.355 0.000 0.988 106 T CB 0.031 68.694 68.868 -0.343 0.000 0.988 106 T HN -0.103 nan 8.240 nan 0.000 0.530 107 D N 2.147 122.487 120.400 -0.099 0.000 2.458 107 D HA 0.193 4.833 4.640 0.001 0.000 0.243 107 D C -0.109 176.200 176.300 0.016 0.000 1.146 107 D CA -0.251 53.725 54.000 -0.040 0.000 0.877 107 D CB 0.896 41.698 40.800 0.004 0.000 1.176 107 D HN 0.221 nan 8.370 nan 0.000 0.461 108 L N 3.455 124.695 121.223 0.029 0.000 2.331 108 L HA 0.185 4.526 4.340 0.001 0.000 0.278 108 L C -0.736 176.191 176.870 0.096 0.000 1.106 108 L CA -0.176 54.707 54.840 0.072 0.000 0.824 108 L CB 1.216 43.328 42.059 0.090 0.000 1.142 108 L HN 0.089 nan 8.230 nan 0.000 0.443 109 V N 6.003 125.930 119.914 0.021 0.000 2.459 109 V HA 0.449 4.569 4.120 0.001 0.000 0.295 109 V C -0.421 175.531 176.094 -0.238 0.000 1.029 109 V CA -0.411 61.904 62.300 0.025 0.000 0.874 109 V CB 1.263 33.143 31.823 0.095 0.000 0.985 109 V HN 0.511 nan 8.190 nan 0.000 0.438 110 F N 2.419 122.320 119.950 -0.082 0.000 2.492 110 F HA 0.910 5.438 4.527 0.001 0.000 0.327 110 F C 0.784 176.587 175.800 0.004 0.000 1.079 110 F CA -0.065 57.869 58.000 -0.110 0.000 0.967 110 F CB 2.318 41.306 39.000 -0.021 0.000 1.169 110 F HN 0.681 nan 8.300 nan 0.000 0.472 111 G N 1.155 110.014 108.800 0.099 0.000 2.677 111 G HA2 0.472 4.433 3.960 0.001 0.000 0.283 111 G HA3 0.472 4.433 3.960 0.001 0.000 0.283 111 G C -1.241 173.709 174.900 0.083 0.000 1.221 111 G CA -0.269 44.941 45.100 0.184 0.000 0.851 111 G HN 0.561 nan 8.290 nan 0.000 0.504 112 Q N -2.811 117.030 119.800 0.068 0.000 1.776 112 Q HA 0.328 4.668 4.340 0.001 0.000 0.165 112 Q C 0.833 176.850 176.000 0.029 0.000 0.481 112 Q CA -0.220 55.536 55.803 -0.078 0.000 0.634 112 Q CB 0.234 28.813 28.738 -0.266 0.000 1.389 112 Q HN 0.376 nan 8.270 nan 0.000 0.203 113 Y N 0.142 120.447 120.300 0.009 0.000 2.478 113 Y HA 0.298 4.849 4.550 0.001 0.000 0.261 113 Y C 0.958 176.809 175.900 -0.082 0.000 1.127 113 Y CA 0.427 58.504 58.100 -0.039 0.000 1.288 113 Y CB 0.798 39.249 38.460 -0.014 0.000 1.084 113 Y HN 0.147 nan 8.280 nan 0.000 0.530 114 R N 0.248 120.778 120.500 0.049 0.000 2.586 114 R HA 0.181 4.521 4.340 0.001 0.000 0.336 114 R C 0.043 175.975 176.300 -0.613 0.000 1.060 114 R CA 0.143 56.151 56.100 -0.154 0.000 1.079 114 R CB 0.225 30.509 30.300 -0.025 0.000 1.317 114 R HN 0.212 nan 8.270 nan 0.000 0.568 115 E N 0.112 120.088 120.200 -0.374 0.000 2.538 115 E HA 0.247 4.598 4.350 0.001 0.000 0.207 115 E C 1.316 177.826 176.600 -0.150 0.000 1.002 115 E CA 0.092 56.216 56.400 -0.459 0.000 0.952 115 E CB 0.710 30.371 29.700 -0.066 0.000 1.031 115 E HN 0.201 nan 8.360 nan 0.000 0.476 116 A N 0.469 123.236 122.820 -0.088 0.000 1.978 116 A HA -0.123 4.198 4.320 0.001 0.000 0.220 116 A C 2.247 179.803 177.584 -0.047 0.000 1.170 116 A CA 1.739 53.773 52.037 -0.005 0.000 0.636 116 A CB -0.920 18.080 19.000 -0.001 0.000 0.810 116 A HN 0.360 nan 8.150 nan 0.000 0.448 117 G N -0.794 107.949 108.800 -0.095 0.000 2.443 117 G HA2 -0.037 3.923 3.960 0.001 0.000 0.219 117 G HA3 -0.037 3.923 3.960 0.001 0.000 0.219 117 G C 1.415 176.375 174.900 0.099 0.000 1.131 117 G CA 1.075 46.185 45.100 0.017 0.000 0.775 117 G HN 0.326 nan 8.290 nan 0.000 0.547 118 V N 0.748 120.702 119.914 0.066 0.000 2.307 118 V HA -0.112 4.008 4.120 0.001 0.000 0.245 118 V C 2.870 179.033 176.094 0.115 0.000 1.045 118 V CA 1.341 63.729 62.300 0.146 0.000 1.024 118 V CB -0.416 31.540 31.823 0.222 0.000 0.651 118 V HN 0.344 nan 8.190 nan 0.000 0.449 119 L N -1.249 119.915 121.223 -0.098 0.000 2.046 119 L HA -0.233 4.108 4.340 0.001 0.000 0.208 119 L C 2.518 179.454 176.870 0.109 0.000 1.077 119 L CA 1.822 56.535 54.840 -0.211 0.000 0.747 119 L CB -0.461 41.206 42.059 -0.653 0.000 0.896 119 L HN 0.360 nan 8.230 nan 0.000 0.432 120 M N -0.935 118.825 119.600 0.267 0.000 2.080 120 M HA -0.293 4.188 4.480 0.001 0.000 0.260 120 M C 2.201 178.611 176.300 0.183 0.000 1.068 120 M CA 1.896 57.364 55.300 0.280 0.000 1.109 120 M CB -0.665 32.044 32.600 0.181 0.000 1.342 120 M HN 0.180 nan 8.290 nan 0.000 0.405 121 Y N 0.492 120.849 120.300 0.094 0.000 2.165 121 Y HA -0.165 4.386 4.550 0.001 0.000 0.286 121 Y C 1.650 177.599 175.900 0.082 0.000 1.155 121 Y CA 1.860 60.010 58.100 0.083 0.000 1.164 121 Y CB -0.133 38.377 38.460 0.084 0.000 0.978 121 Y HN 0.208 nan 8.280 nan 0.000 0.513 122 R N 0.836 121.399 120.500 0.105 0.000 2.325 122 R HA -0.035 4.306 4.340 0.001 0.000 0.214 122 R C -0.444 175.862 176.300 0.010 0.000 0.961 122 R CA 0.849 56.976 56.100 0.044 0.000 1.086 122 R CB -0.265 30.106 30.300 0.119 0.000 1.037 122 R HN 0.345 nan 8.270 nan 0.000 0.493 123 D N -0.795 119.608 120.400 0.006 0.000 2.907 123 D HA -0.236 4.404 4.640 0.001 0.000 0.226 123 D C -0.767 175.555 176.300 0.037 0.000 1.141 123 D CA 0.862 54.870 54.000 0.013 0.000 0.779 123 D CB -1.518 39.264 40.800 -0.030 0.000 1.095 123 D HN 0.292 nan 8.370 nan 0.000 0.430 124 Y N 1.017 121.240 120.300 -0.129 0.000 2.526 124 Y HA 0.289 4.839 4.550 0.001 0.000 0.330 124 Y C -1.863 173.900 175.900 -0.228 0.000 1.156 124 Y CA -1.442 56.483 58.100 -0.293 0.000 1.419 124 Y CB 0.543 38.638 38.460 -0.608 0.000 1.250 124 Y HN -0.124 nan 8.280 nan 0.000 0.540 125 P HA 0.030 nan 4.420 nan 0.000 0.268 125 P C 0.692 177.835 177.300 -0.260 0.000 1.205 125 P CA 0.221 63.119 63.100 -0.336 0.000 0.771 125 P CB 0.720 32.200 31.700 -0.365 0.000 0.858 126 L N 1.849 123.081 121.223 0.014 0.000 2.081 126 L HA -0.239 4.101 4.340 0.001 0.000 0.212 126 L C 2.276 179.186 176.870 0.067 0.000 1.080 126 L CA 1.712 56.647 54.840 0.158 0.000 0.754 126 L CB -0.622 41.501 42.059 0.106 0.000 0.893 126 L HN 0.538 nan 8.230 nan 0.000 0.433 127 E N 0.591 120.758 120.200 -0.055 0.000 2.153 127 E HA -0.217 4.134 4.350 0.001 0.000 0.194 127 E C 2.219 178.760 176.600 -0.099 0.000 0.988 127 E CA 1.053 57.412 56.400 -0.068 0.000 0.811 127 E CB 0.049 29.692 29.700 -0.096 0.000 0.746 127 E HN 0.534 nan 8.360 nan 0.000 0.466 128 L N -0.536 120.514 121.223 -0.288 0.000 2.202 128 L HA 0.003 4.343 4.340 0.001 0.000 0.205 128 L C 2.166 178.972 176.870 -0.108 0.000 1.083 128 L CA 0.144 54.781 54.840 -0.339 0.000 0.790 128 L CB -0.367 41.228 42.059 -0.773 0.000 0.942 128 L HN 0.113 nan 8.230 nan 0.000 0.452 129 F N 0.340 120.232 119.950 -0.098 0.000 2.091 129 F HA -0.299 4.228 4.527 0.001 0.000 0.299 129 F C 2.650 178.594 175.800 0.241 0.000 1.103 129 F CA 1.568 59.590 58.000 0.036 0.000 1.228 129 F CB -0.511 38.449 39.000 -0.067 0.000 0.984 129 F HN 0.022 nan 8.300 nan 0.000 0.477 130 M N -0.572 119.244 119.600 0.359 0.000 2.200 130 M HA -0.052 4.429 4.480 0.001 0.000 0.265 130 M C 2.534 179.029 176.300 0.326 0.000 1.066 130 M CA 1.466 56.975 55.300 0.348 0.000 1.127 130 M CB -1.642 31.093 32.600 0.224 0.000 1.379 130 M HN 0.198 nan 8.290 nan 0.000 0.420 131 A N 0.028 122.965 122.820 0.196 0.000 1.908 131 A HA -0.203 4.118 4.320 0.001 0.000 0.218 131 A C 2.248 179.955 177.584 0.204 0.000 1.181 131 A CA 1.563 53.692 52.037 0.153 0.000 0.627 131 A CB -0.711 18.329 19.000 0.066 0.000 0.818 131 A HN 0.482 nan 8.150 nan 0.000 0.445 132 Q N -0.239 119.723 119.800 0.270 0.000 2.046 132 Q HA -0.168 4.173 4.340 0.001 0.000 0.200 132 Q C 2.292 178.426 176.000 0.224 0.000 0.975 132 Q CA 2.041 58.009 55.803 0.275 0.000 0.836 132 Q CB -0.622 28.373 28.738 0.430 0.000 0.896 132 Q HN 0.682 nan 8.270 nan 0.000 0.428 133 C N -0.123 119.351 119.300 0.290 0.000 2.411 133 C HA -0.143 4.318 4.460 0.001 0.000 0.279 133 C C 2.351 177.284 174.990 -0.094 0.000 1.288 133 C CA 0.475 59.573 59.018 0.133 0.000 1.764 133 C CB -1.325 26.533 27.740 0.196 0.000 1.974 133 C HN 0.494 nan 8.230 nan 0.000 0.498 134 Y N 0.289 120.622 120.300 0.055 0.000 2.500 134 Y HA 0.242 4.792 4.550 0.001 0.000 0.270 134 Y C 2.010 177.888 175.900 -0.037 0.000 1.134 134 Y CA 0.819 58.905 58.100 -0.023 0.000 1.293 134 Y CB -0.481 37.929 38.460 -0.082 0.000 1.063 134 Y HN 0.363 nan 8.280 nan 0.000 0.534 135 G N 1.919 110.779 108.800 0.100 0.000 2.323 135 G HA2 -0.361 3.600 3.960 0.001 0.000 0.292 135 G HA3 -0.361 3.600 3.960 0.001 0.000 0.292 135 G C -0.163 174.754 174.900 0.030 0.000 1.040 135 G CA 0.437 45.571 45.100 0.056 0.000 0.942 135 G HN 0.534 nan 8.290 nan 0.000 0.506 136 N N -0.717 118.011 118.700 0.047 0.000 2.448 136 N HA 0.545 5.285 4.740 0.001 0.000 0.274 136 N C 1.795 177.303 175.510 -0.003 0.000 1.239 136 N CA -0.683 52.360 53.050 -0.011 0.000 0.982 136 N CB 0.294 38.761 38.487 -0.032 0.000 1.199 136 N HN 0.551 nan 8.380 nan 0.000 0.576 137 I N -3.407 117.150 120.570 -0.021 0.000 2.567 137 I HA -0.106 4.065 4.170 0.001 0.000 0.257 137 I C 0.985 177.105 176.117 0.005 0.000 1.184 137 I CA 1.074 62.373 61.300 -0.000 0.000 1.451 137 I CB -0.433 37.563 38.000 -0.005 0.000 1.089 137 I HN 0.314 nan 8.210 nan 0.000 0.441 138 S N -0.105 115.593 115.700 -0.004 0.000 2.603 138 S HA -0.026 4.445 4.470 0.001 0.000 0.220 138 S C 0.570 175.179 174.600 0.014 0.000 0.967 138 S CA 0.138 58.335 58.200 -0.005 0.000 0.920 138 S CB -0.662 62.523 63.200 -0.026 0.000 0.773 138 S HN 0.536 nan 8.310 nan 0.000 0.529 139 D N 1.285 121.707 120.400 0.038 0.000 2.343 139 D HA 0.143 4.784 4.640 0.001 0.000 0.255 139 D C 0.960 177.298 176.300 0.062 0.000 1.187 139 D CA -0.051 53.989 54.000 0.067 0.000 0.875 139 D CB 0.459 41.311 40.800 0.087 0.000 1.136 139 D HN 0.064 nan 8.370 nan 0.000 0.469 140 L N 3.147 124.412 121.223 0.070 0.000 2.362 140 L HA 0.047 4.387 4.340 0.001 0.000 0.219 140 L C 2.195 179.108 176.870 0.071 0.000 1.134 140 L CA 0.840 55.718 54.840 0.064 0.000 0.807 140 L CB -0.130 41.967 42.059 0.064 0.000 0.927 140 L HN 0.566 nan 8.230 nan 0.000 0.447 141 G N -0.584 108.270 108.800 0.089 0.000 2.848 141 G HA2 -0.097 3.864 3.960 0.001 0.000 0.208 141 G HA3 -0.097 3.864 3.960 0.001 0.000 0.208 141 G C 0.887 175.825 174.900 0.064 0.000 1.152 141 G CA -0.135 45.014 45.100 0.081 0.000 0.789 141 G HN 0.404 nan 8.290 nan 0.000 0.531 142 K N -1.653 118.784 120.400 0.062 0.000 3.209 142 K HA -0.215 4.106 4.320 0.001 0.000 0.289 142 K C 1.355 177.989 176.600 0.057 0.000 1.191 142 K CA 0.387 56.708 56.287 0.057 0.000 0.851 142 K CB -1.732 30.799 32.500 0.052 0.000 1.242 142 K HN 1.076 nan 8.250 nan 0.000 0.480 143 G N 0.102 108.936 108.800 0.056 0.000 2.153 143 G HA2 -0.382 3.578 3.960 0.001 0.000 0.252 143 G HA3 -0.382 3.578 3.960 0.001 0.000 0.252 143 G C 0.693 175.610 174.900 0.029 0.000 0.994 143 G CA 0.850 45.979 45.100 0.048 0.000 0.698 143 G HN 0.485 nan 8.290 nan 0.000 0.521 144 R N -0.658 119.853 120.500 0.019 0.000 2.161 144 R HA 0.148 4.488 4.340 0.001 0.000 0.213 144 R C 1.346 177.620 176.300 -0.042 0.000 1.055 144 R CA 0.707 56.802 56.100 -0.009 0.000 0.996 144 R CB 0.112 30.408 30.300 -0.007 0.000 0.901 144 R HN 0.510 nan 8.270 nan 0.000 0.456 145 Q N 0.309 120.080 119.800 -0.049 0.000 2.248 145 Q HA 0.268 4.609 4.340 0.001 0.000 0.263 145 Q C -0.368 175.493 176.000 -0.231 0.000 1.007 145 Q CA -0.649 55.068 55.803 -0.144 0.000 0.877 145 Q CB 2.084 30.778 28.738 -0.073 0.000 1.315 145 Q HN 0.058 nan 8.270 nan 0.000 0.454 146 M N 2.265 121.590 119.600 -0.458 0.000 2.247 146 M HA 0.011 4.492 4.480 0.001 0.000 0.318 146 M C -2.078 174.038 176.300 -0.307 0.000 1.054 146 M CA -0.914 54.108 55.300 -0.462 0.000 1.117 146 M CB 0.035 32.170 32.600 -0.775 0.000 1.515 146 M HN 0.250 nan 8.290 nan 0.000 0.442 147 P HA -0.069 nan 4.420 nan 0.000 0.269 147 P C 0.044 177.440 177.300 0.160 0.000 1.211 147 P CA 0.242 63.399 63.100 0.094 0.000 0.781 147 P CB 0.248 32.056 31.700 0.180 0.000 0.877 148 V N -1.887 117.955 119.914 -0.121 0.000 2.956 148 V HA -0.266 3.854 4.120 0.001 0.000 0.165 148 V C -0.275 175.518 176.094 -0.502 0.000 0.450 148 V CA 1.572 63.464 62.300 -0.681 0.000 1.165 148 V CB -3.216 28.359 31.823 -0.413 0.000 1.346 148 V HN 0.624 nan 8.190 nan 0.000 1.106 149 H N 0.549 119.407 119.070 -0.352 0.000 2.588 149 H HA 0.645 5.201 4.556 0.001 0.000 0.223 149 H C 0.085 175.407 175.328 -0.011 0.000 1.804 149 H CA -0.630 55.371 56.048 -0.079 0.000 1.269 149 H CB -0.371 29.401 29.762 0.017 0.000 1.670 149 H HN 0.677 nan 8.280 nan 0.000 0.539 150 Y N 0.081 120.535 120.300 0.258 0.000 2.314 150 Y HA 0.517 5.068 4.550 0.001 0.000 0.334 150 Y C 1.338 177.342 175.900 0.174 0.000 1.266 150 Y CA -0.533 57.653 58.100 0.144 0.000 1.391 150 Y CB 1.107 39.563 38.460 -0.007 0.000 1.306 150 Y HN 0.511 nan 8.280 nan 0.000 0.558 151 G N -0.833 108.104 108.800 0.228 0.000 2.703 151 G HA2 0.467 4.428 3.960 0.001 0.000 0.294 151 G HA3 0.467 4.428 3.960 0.001 0.000 0.294 151 G C -2.234 172.671 174.900 0.008 0.000 1.451 151 G CA -0.719 44.504 45.100 0.205 0.000 0.869 151 G HN 0.830 nan 8.290 nan 0.000 0.516 152 C N 2.503 121.808 119.300 0.008 0.000 2.727 152 C HA 0.559 5.020 4.460 0.001 0.000 0.369 152 C C 1.296 176.264 174.990 -0.036 0.000 1.067 152 C CA -0.715 58.274 59.018 -0.047 0.000 1.273 152 C CB 0.729 28.348 27.740 -0.202 0.000 1.778 152 C HN 1.022 nan 8.230 nan 0.000 0.467 153 K N 2.600 122.974 120.400 -0.042 0.000 2.057 153 K HA -0.161 4.160 4.320 0.001 0.000 0.206 153 K C 1.810 178.273 176.600 -0.229 0.000 1.050 153 K CA 2.166 58.397 56.287 -0.094 0.000 0.935 153 K CB -0.022 32.450 32.500 -0.047 0.000 0.715 153 K HN 0.892 nan 8.250 nan 0.000 0.439 154 E N 0.483 120.584 120.200 -0.166 0.000 2.110 154 E HA -0.182 4.169 4.350 0.001 0.000 0.193 154 E C 1.121 177.522 176.600 -0.332 0.000 0.988 154 E CA 1.067 57.344 56.400 -0.206 0.000 0.804 154 E CB 0.197 29.853 29.700 -0.074 0.000 0.745 154 E HN 0.248 nan 8.360 nan 0.000 0.458 155 R N -0.516 119.855 120.500 -0.216 0.000 2.466 155 R HA 0.122 4.463 4.340 0.001 0.000 0.279 155 R C -0.434 175.872 176.300 0.010 0.000 0.976 155 R CA 0.023 56.071 56.100 -0.085 0.000 1.081 155 R CB 0.261 30.556 30.300 -0.007 0.000 1.215 155 R HN 0.240 nan 8.270 nan 0.000 0.546 156 H N -0.688 118.420 119.070 0.062 0.000 2.756 156 H HA -0.229 4.327 4.556 0.001 0.000 0.315 156 H C -1.073 174.287 175.328 0.055 0.000 1.210 156 H CA 0.882 56.953 56.048 0.038 0.000 1.150 156 H CB -1.829 27.958 29.762 0.042 0.000 1.463 156 H HN 0.236 nan 8.280 nan 0.000 0.427 157 F N 0.745 120.648 119.950 -0.077 0.000 2.513 157 F HA 0.397 4.925 4.527 0.001 0.000 0.358 157 F C -0.218 175.482 175.800 -0.166 0.000 1.118 157 F CA -0.756 57.179 58.000 -0.109 0.000 1.037 157 F CB 0.818 39.740 39.000 -0.130 0.000 1.276 157 F HN -0.088 nan 8.300 nan 0.000 0.446 158 V N 4.539 124.165 119.914 -0.480 0.000 2.585 158 V HA 0.032 4.152 4.120 0.001 0.000 0.296 158 V C 0.728 176.671 176.094 -0.252 0.000 1.035 158 V CA 0.001 62.036 62.300 -0.442 0.000 1.084 158 V CB 0.675 31.950 31.823 -0.914 0.000 0.953 158 V HN 0.763 nan 8.190 nan 0.000 0.483 159 T N 6.864 121.380 114.554 -0.062 0.000 2.905 159 T HA 0.091 4.441 4.350 0.001 0.000 0.299 159 T C 0.275 174.986 174.700 0.019 0.000 1.024 159 T CA -0.168 61.963 62.100 0.052 0.000 1.151 159 T CB -0.139 68.768 68.868 0.065 0.000 0.987 159 T HN 0.274 nan 8.240 nan 0.000 0.535 160 I N 3.507 124.115 120.570 0.063 0.000 2.696 160 I HA 0.206 4.377 4.170 0.001 0.000 0.284 160 I C 1.008 177.098 176.117 -0.045 0.000 1.129 160 I CA -0.083 61.201 61.300 -0.027 0.000 1.410 160 I CB 0.580 38.563 38.000 -0.028 0.000 1.399 160 I HN 0.787 nan 8.210 nan 0.000 0.579 161 S N 2.982 118.623 115.700 -0.099 0.000 2.568 161 S HA 0.474 4.944 4.470 0.001 0.000 0.293 161 S C 0.601 175.115 174.600 -0.143 0.000 1.089 161 S CA -0.564 57.615 58.200 -0.035 0.000 0.945 161 S CB 1.738 64.943 63.200 0.008 0.000 1.077 161 S HN 0.466 nan 8.310 nan 0.000 0.485 162 S N 1.142 116.858 115.700 0.027 0.000 2.387 162 S HA 0.116 4.587 4.470 0.001 0.000 0.226 162 S C -2.024 172.534 174.600 -0.069 0.000 1.026 162 S CA 0.507 58.721 58.200 0.025 0.000 0.972 162 S CB -1.490 61.846 63.200 0.225 0.000 0.814 162 S HN 0.655 nan 8.310 nan 0.000 0.477 163 P HA 0.131 nan 4.420 nan 0.000 0.265 163 P C -0.537 176.714 177.300 -0.082 0.000 1.222 163 P CA 0.157 63.230 63.100 -0.046 0.000 0.767 163 P CB 0.163 31.842 31.700 -0.034 0.000 0.801 164 L N 2.887 124.066 121.223 -0.074 0.000 2.456 164 L HA 0.167 4.508 4.340 0.001 0.000 0.272 164 L C 1.431 178.255 176.870 -0.078 0.000 1.189 164 L CA 0.547 55.340 54.840 -0.079 0.000 0.846 164 L CB -0.175 41.863 42.059 -0.036 0.000 1.111 164 L HN 0.617 nan 8.230 nan 0.000 0.475 165 A N 0.926 123.699 122.820 -0.079 0.000 3.661 165 A HA -0.269 4.052 4.320 0.001 0.000 0.269 165 A C 1.695 179.191 177.584 -0.146 0.000 1.056 165 A CA 1.543 53.500 52.037 -0.133 0.000 1.159 165 A CB -2.364 16.526 19.000 -0.182 0.000 1.105 165 A HN 0.915 nan 8.150 nan 0.000 0.907 166 T N -0.744 113.748 114.554 -0.105 0.000 2.881 166 T HA -0.201 4.150 4.350 0.001 0.000 0.270 166 T C 1.754 176.399 174.700 -0.092 0.000 1.068 166 T CA 1.698 63.739 62.100 -0.099 0.000 1.131 166 T CB -0.478 68.351 68.868 -0.065 0.000 0.871 166 T HN 1.132 nan 8.240 nan 0.000 0.479 167 Q N 1.316 121.085 119.800 -0.051 0.000 2.436 167 Q HA 0.063 4.404 4.340 0.001 0.000 0.209 167 Q C 2.086 177.990 176.000 -0.161 0.000 0.965 167 Q CA 0.677 56.468 55.803 -0.020 0.000 0.910 167 Q CB -0.705 28.116 28.738 0.138 0.000 0.980 167 Q HN 0.614 nan 8.270 nan 0.000 0.491 168 I N 2.291 122.766 120.570 -0.158 0.000 2.133 168 I HA -0.143 4.027 4.170 0.001 0.000 0.238 168 I C -0.388 175.626 176.117 -0.172 0.000 1.074 168 I CA 1.105 62.311 61.300 -0.156 0.000 1.342 168 I CB -1.512 36.296 38.000 -0.321 0.000 1.053 168 I HN 0.137 nan 8.210 nan 0.000 0.404 169 P HA -0.146 nan 4.420 nan 0.000 0.221 169 P C 1.368 178.516 177.300 -0.254 0.000 1.150 169 P CA 1.421 64.355 63.100 -0.276 0.000 0.800 169 P CB -0.068 31.401 31.700 -0.385 0.000 0.787 170 Q N 0.191 119.827 119.800 -0.272 0.000 2.050 170 Q HA -0.127 4.214 4.340 0.001 0.000 0.202 170 Q C 2.453 178.106 176.000 -0.578 0.000 0.980 170 Q CA 1.860 57.486 55.803 -0.296 0.000 0.840 170 Q CB -0.832 27.797 28.738 -0.182 0.000 0.898 170 Q HN 0.187 nan 8.270 nan 0.000 0.424 171 A N 0.516 122.755 122.820 -0.969 0.000 1.940 171 A HA -0.166 4.155 4.320 0.001 0.000 0.219 171 A C 2.365 179.699 177.584 -0.417 0.000 1.176 171 A CA 1.540 52.896 52.037 -1.136 0.000 0.631 171 A CB -0.771 17.742 19.000 -0.811 0.000 0.814 171 A HN 0.223 nan 8.150 nan 0.000 0.446 172 V N -0.137 119.638 119.914 -0.232 0.000 2.343 172 V HA -0.180 3.940 4.120 0.001 0.000 0.247 172 V C 2.824 178.917 176.094 -0.000 0.000 1.051 172 V CA 1.944 64.204 62.300 -0.066 0.000 1.036 172 V CB -1.513 30.334 31.823 0.039 0.000 0.654 172 V HN 0.612 nan 8.190 nan 0.000 0.451 173 G N -0.366 108.416 108.800 -0.030 0.000 2.422 173 G HA2 -0.210 3.750 3.960 0.001 0.000 0.218 173 G HA3 -0.210 3.750 3.960 0.001 0.000 0.218 173 G C 1.747 176.704 174.900 0.095 0.000 1.146 173 G CA 1.061 46.190 45.100 0.047 0.000 0.769 173 G HN 0.613 nan 8.290 nan 0.000 0.547 174 A N 1.071 123.921 122.820 0.050 0.000 1.930 174 A HA 0.328 4.649 4.320 0.001 0.000 0.217 174 A C 2.801 180.445 177.584 0.100 0.000 1.175 174 A CA 2.069 54.184 52.037 0.129 0.000 0.627 174 A CB -0.690 18.475 19.000 0.275 0.000 0.815 174 A HN 0.739 nan 8.150 nan 0.000 0.443 175 A N -1.419 121.433 122.820 0.053 0.000 1.902 175 A HA -0.129 4.192 4.320 0.001 0.000 0.217 175 A C 2.135 179.749 177.584 0.050 0.000 1.181 175 A CA 1.658 53.714 52.037 0.031 0.000 0.623 175 A CB -0.843 18.144 19.000 -0.021 0.000 0.818 175 A HN 0.682 nan 8.150 nan 0.000 0.443 176 Y N 0.579 120.880 120.300 0.002 0.000 2.128 176 Y HA -0.141 4.410 4.550 0.001 0.000 0.284 176 Y C 2.716 178.626 175.900 0.016 0.000 1.154 176 Y CA 1.460 59.567 58.100 0.012 0.000 1.149 176 Y CB -0.504 37.971 38.460 0.025 0.000 0.976 176 Y HN 0.321 nan 8.280 nan 0.000 0.505 177 A N 0.371 123.273 122.820 0.136 0.000 1.908 177 A HA -0.205 4.116 4.320 0.001 0.000 0.218 177 A C 2.416 179.989 177.584 -0.018 0.000 1.181 177 A CA 2.117 54.193 52.037 0.065 0.000 0.627 177 A CB -1.554 17.510 19.000 0.108 0.000 0.818 177 A HN 0.611 nan 8.150 nan 0.000 0.445 178 A N -0.133 122.680 122.820 -0.011 0.000 1.933 178 A HA -0.187 4.134 4.320 0.001 0.000 0.218 178 A C 2.116 179.654 177.584 -0.076 0.000 1.175 178 A CA 2.133 54.152 52.037 -0.030 0.000 0.628 178 A CB -0.479 18.513 19.000 -0.013 0.000 0.814 178 A HN 0.627 nan 8.150 nan 0.000 0.444 179 K N -0.411 119.910 120.400 -0.132 0.000 2.009 179 K HA -0.167 4.153 4.320 0.001 0.000 0.210 179 K C 2.248 178.740 176.600 -0.181 0.000 1.049 179 K CA 1.525 57.708 56.287 -0.174 0.000 0.929 179 K CB -0.238 32.102 32.500 -0.267 0.000 0.714 179 K HN 0.398 nan 8.250 nan 0.000 0.440 180 R N -0.162 120.195 120.500 -0.237 0.000 2.096 180 R HA -0.078 4.263 4.340 0.001 0.000 0.235 180 R C 2.283 178.534 176.300 -0.083 0.000 1.127 180 R CA 1.190 57.189 56.100 -0.168 0.000 0.968 180 R CB -0.299 29.912 30.300 -0.148 0.000 0.861 180 R HN 0.310 nan 8.270 nan 0.000 0.440 181 A N 0.767 123.550 122.820 -0.062 0.000 2.119 181 A HA -0.102 4.219 4.320 0.001 0.000 0.217 181 A C 0.416 177.980 177.584 -0.033 0.000 1.153 181 A CA 0.606 52.624 52.037 -0.032 0.000 0.692 181 A CB -0.331 18.660 19.000 -0.015 0.000 0.799 181 A HN 0.557 nan 8.150 nan 0.000 0.458 182 N N -3.030 115.642 118.700 -0.048 0.000 2.753 182 N HA -0.178 4.562 4.740 0.001 0.000 0.252 182 N C 0.492 175.982 175.510 -0.032 0.000 1.071 182 N CA 0.548 53.573 53.050 -0.042 0.000 0.690 182 N CB -0.985 37.481 38.487 -0.034 0.000 0.906 182 N HN 0.548 nan 8.380 nan 0.000 0.552 183 A N 0.804 123.603 122.820 -0.036 0.000 2.095 183 A HA 0.153 4.474 4.320 0.001 0.000 0.212 183 A C 1.204 178.770 177.584 -0.030 0.000 1.162 183 A CA 0.767 52.785 52.037 -0.031 0.000 0.753 183 A CB 0.127 19.108 19.000 -0.032 0.000 0.840 183 A HN 0.671 nan 8.150 nan 0.000 0.468 184 N N -0.296 118.385 118.700 -0.032 0.000 2.707 184 N HA -0.182 4.559 4.740 0.001 0.000 0.253 184 N C -0.143 175.345 175.510 -0.037 0.000 0.998 184 N CA 0.881 53.912 53.050 -0.032 0.000 0.751 184 N CB -0.686 37.786 38.487 -0.026 0.000 0.920 184 N HN 0.721 nan 8.380 nan 0.000 0.539 185 R N 0.093 120.569 120.500 -0.040 0.000 2.740 185 R HA 0.628 4.969 4.340 0.001 0.000 0.282 185 R C -1.006 175.271 176.300 -0.038 0.000 0.969 185 R CA -0.650 55.424 56.100 -0.044 0.000 0.918 185 R CB 2.047 32.319 30.300 -0.048 0.000 1.175 185 R HN 0.002 nan 8.270 nan 0.000 0.464 186 V N 3.763 123.655 119.914 -0.037 0.000 2.919 186 V HA 0.551 4.672 4.120 0.001 0.000 0.316 186 V C -0.852 175.233 176.094 -0.014 0.000 1.077 186 V CA -0.646 61.633 62.300 -0.035 0.000 0.977 186 V CB 2.336 34.128 31.823 -0.052 0.000 1.039 186 V HN 0.529 nan 8.190 nan 0.000 0.441 187 V N 5.838 125.743 119.914 -0.015 0.000 2.581 187 V HA 0.555 4.676 4.120 0.001 0.000 0.303 187 V C -0.191 175.886 176.094 -0.027 0.000 1.041 187 V CA -0.516 61.801 62.300 0.029 0.000 0.907 187 V CB 1.647 33.498 31.823 0.046 0.000 0.994 187 V HN 0.734 nan 8.190 nan 0.000 0.442 188 I N 3.767 124.346 120.570 0.016 0.000 2.530 188 I HA 0.675 4.846 4.170 0.001 0.000 0.297 188 I C -1.005 175.108 176.117 -0.007 0.000 1.011 188 I CA -0.279 60.971 61.300 -0.083 0.000 1.107 188 I CB 1.567 39.469 38.000 -0.164 0.000 1.285 188 I HN 0.773 nan 8.210 nan 0.000 0.436 189 C N 7.499 126.774 119.300 -0.042 0.000 2.383 189 C HA 0.560 5.021 4.460 0.001 0.000 0.330 189 C C -1.048 174.109 174.990 0.279 0.000 1.168 189 C CA -0.414 58.719 59.018 0.192 0.000 1.374 189 C CB -0.138 27.748 27.740 0.244 0.000 2.014 189 C HN 0.723 nan 8.230 nan 0.000 0.439 190 Y N 5.717 126.230 120.300 0.354 0.000 2.334 190 Y HA 0.745 5.295 4.550 0.001 0.000 0.328 190 Y C 0.286 176.421 175.900 0.390 0.000 1.130 190 Y CA -0.180 58.096 58.100 0.293 0.000 1.163 190 Y CB 0.921 39.520 38.460 0.233 0.000 1.207 190 Y HN 0.724 nan 8.280 nan 0.000 0.471 191 F N -1.237 118.950 119.950 0.394 0.000 2.741 191 F HA 0.806 5.334 4.527 0.001 0.000 0.311 191 F C -0.387 175.559 175.800 0.244 0.000 1.149 191 F CA -1.728 56.422 58.000 0.250 0.000 0.930 191 F CB 0.569 39.670 39.000 0.169 0.000 1.312 191 F HN 0.606 nan 8.300 nan 0.000 0.450 192 G N 0.165 109.150 108.800 0.308 0.000 2.522 192 G HA2 0.427 4.388 3.960 0.001 0.000 0.304 192 G HA3 0.427 4.388 3.960 0.001 0.000 0.304 192 G C 0.316 175.386 174.900 0.283 0.000 1.210 192 G CA -0.075 45.158 45.100 0.223 0.000 0.960 192 G HN 0.951 nan 8.290 nan 0.000 0.497 193 E N 0.056 120.387 120.200 0.218 0.000 2.208 193 E HA -0.048 4.303 4.350 0.001 0.000 0.193 193 E C 2.079 178.829 176.600 0.250 0.000 0.988 193 E CA 1.407 57.958 56.400 0.251 0.000 0.828 193 E CB -0.933 28.927 29.700 0.265 0.000 0.763 193 E HN 0.481 nan 8.360 nan 0.000 0.478 194 G N 1.557 110.476 108.800 0.199 0.000 2.433 194 G HA2 -0.205 3.756 3.960 0.001 0.000 0.216 194 G HA3 -0.205 3.756 3.960 0.001 0.000 0.216 194 G C 1.856 176.834 174.900 0.130 0.000 1.186 194 G CA 1.772 46.962 45.100 0.150 0.000 0.779 194 G HN 0.503 nan 8.290 nan 0.000 0.543 195 A N 1.089 124.000 122.820 0.151 0.000 2.024 195 A HA 0.226 4.547 4.320 0.001 0.000 0.220 195 A C 2.706 180.303 177.584 0.023 0.000 1.164 195 A CA 2.136 54.230 52.037 0.095 0.000 0.643 195 A CB -0.638 18.451 19.000 0.149 0.000 0.806 195 A HN 0.882 nan 8.150 nan 0.000 0.451 196 A N -0.773 122.116 122.820 0.115 0.000 2.125 196 A HA 0.012 4.333 4.320 0.001 0.000 0.219 196 A C 2.210 179.755 177.584 -0.065 0.000 1.156 196 A CA 1.625 53.655 52.037 -0.012 0.000 0.671 196 A CB -0.573 18.558 19.000 0.218 0.000 0.794 196 A HN 0.417 nan 8.150 nan 0.000 0.459 197 S N 0.129 115.832 115.700 0.005 0.000 2.489 197 S HA -0.001 4.470 4.470 0.001 0.000 0.228 197 S C 0.652 175.213 174.600 -0.064 0.000 0.995 197 S CA 0.124 58.318 58.200 -0.009 0.000 0.934 197 S CB -0.094 63.127 63.200 0.035 0.000 0.771 197 S HN 0.578 nan 8.310 nan 0.000 0.522 198 E N 0.672 120.813 120.200 -0.098 0.000 2.398 198 E HA 0.119 4.470 4.350 0.001 0.000 0.263 198 E C 1.455 177.966 176.600 -0.148 0.000 1.046 198 E CA 0.090 56.422 56.400 -0.113 0.000 0.908 198 E CB 0.570 30.197 29.700 -0.122 0.000 0.963 198 E HN 0.279 nan 8.360 nan 0.000 0.431 199 G N 3.122 111.855 108.800 -0.113 0.000 2.505 199 G HA2 -0.313 3.648 3.960 0.001 0.000 0.220 199 G HA3 -0.313 3.648 3.960 0.001 0.000 0.220 199 G C 0.968 175.783 174.900 -0.140 0.000 1.145 199 G CA 0.733 45.775 45.100 -0.097 0.000 0.761 199 G HN 0.434 nan 8.290 nan 0.000 0.571 200 D N 0.661 120.946 120.400 -0.191 0.000 2.221 200 D HA 0.002 4.643 4.640 0.001 0.000 0.204 200 D C 2.700 178.761 176.300 -0.397 0.000 0.982 200 D CA 1.033 54.877 54.000 -0.261 0.000 0.857 200 D CB -0.277 40.384 40.800 -0.232 0.000 0.934 200 D HN 0.350 nan 8.370 nan 0.000 0.475 201 A N -0.101 122.425 122.820 -0.491 0.000 1.929 201 A HA -0.192 4.129 4.320 0.001 0.000 0.216 201 A C 2.017 179.000 177.584 -1.001 0.000 1.176 201 A CA 1.607 53.099 52.037 -0.909 0.000 0.628 201 A CB -0.715 17.709 19.000 -0.959 0.000 0.816 201 A HN 0.294 nan 8.150 nan 0.000 0.444 202 H N 0.274 118.970 119.070 -0.623 0.000 2.353 202 H HA 0.029 4.586 4.556 0.001 0.000 0.300 202 H C 2.144 177.304 175.328 -0.280 0.000 1.090 202 H CA 1.824 57.656 56.048 -0.360 0.000 1.327 202 H CB -0.297 29.402 29.762 -0.105 0.000 1.383 202 H HN 0.374 nan 8.280 nan 0.000 0.508 203 A N 0.066 122.712 122.820 -0.290 0.000 1.865 203 A HA -0.111 4.210 4.320 0.001 0.000 0.217 203 A C 2.748 180.113 177.584 -0.366 0.000 1.191 203 A CA 1.789 53.621 52.037 -0.342 0.000 0.623 203 A CB -1.516 17.235 19.000 -0.415 0.000 0.826 203 A HN 0.613 nan 8.150 nan 0.000 0.444 204 G N -1.138 107.422 108.800 -0.400 0.000 2.421 204 G HA2 -0.148 3.812 3.960 0.001 0.000 0.216 204 G HA3 -0.148 3.812 3.960 0.001 0.000 0.216 204 G C 1.359 176.257 174.900 -0.003 0.000 1.171 204 G CA 1.136 46.115 45.100 -0.201 0.000 0.775 204 G HN 0.348 nan 8.290 nan 0.000 0.543 205 F N 1.473 121.059 119.950 -0.606 0.000 2.095 205 F HA -0.069 4.459 4.527 0.001 0.000 0.298 205 F C 2.500 178.031 175.800 -0.448 0.000 1.104 205 F CA 1.020 58.544 58.000 -0.794 0.000 1.232 205 F CB -1.216 36.915 39.000 -1.448 0.000 0.987 205 F HN 0.166 nan 8.300 nan 0.000 0.475 206 N N 0.053 118.625 118.700 -0.214 0.000 2.106 206 N HA -0.187 4.554 4.740 0.001 0.000 0.188 206 N C 1.796 177.391 175.510 0.141 0.000 1.029 206 N CA 1.182 54.248 53.050 0.027 0.000 0.848 206 N CB -0.563 37.931 38.487 0.011 0.000 1.007 206 N HN 0.012 nan 8.380 nan 0.000 0.423 207 F N 1.014 120.918 119.950 -0.076 0.000 2.161 207 F HA -0.001 4.527 4.527 0.001 0.000 0.300 207 F C 2.388 178.196 175.800 0.013 0.000 1.089 207 F CA 1.012 58.987 58.000 -0.041 0.000 1.282 207 F CB -1.067 37.898 39.000 -0.059 0.000 1.010 207 F HN 0.102 nan 8.300 nan 0.000 0.485 208 A N -0.311 122.667 122.820 0.262 0.000 1.933 208 A HA -0.032 4.289 4.320 0.001 0.000 0.218 208 A C 2.426 180.084 177.584 0.123 0.000 1.175 208 A CA 1.800 53.959 52.037 0.205 0.000 0.628 208 A CB -1.195 17.995 19.000 0.317 0.000 0.814 208 A HN 0.304 nan 8.150 nan 0.000 0.444 209 A N -0.370 122.513 122.820 0.104 0.000 1.854 209 A HA -0.041 4.280 4.320 0.001 0.000 0.214 209 A C 2.473 180.074 177.584 0.029 0.000 1.192 209 A CA 2.386 54.454 52.037 0.052 0.000 0.611 209 A CB -1.358 17.680 19.000 0.064 0.000 0.832 209 A HN 0.754 nan 8.150 nan 0.000 0.442 210 T N -1.724 112.835 114.554 0.008 0.000 2.867 210 T HA 0.030 4.381 4.350 0.001 0.000 0.268 210 T C 1.467 176.151 174.700 -0.027 0.000 1.057 210 T CA 1.435 63.514 62.100 -0.036 0.000 1.136 210 T CB -0.377 68.423 68.868 -0.112 0.000 0.874 210 T HN 0.245 nan 8.240 nan 0.000 0.466 211 L N 0.455 121.680 121.223 0.002 0.000 2.607 211 L HA 0.333 4.674 4.340 0.001 0.000 0.228 211 L C 0.127 177.095 176.870 0.163 0.000 1.123 211 L CA -0.088 54.797 54.840 0.075 0.000 0.890 211 L CB -0.601 41.477 42.059 0.031 0.000 1.103 211 L HN 0.307 nan 8.230 nan 0.000 0.468 212 E N 0.086 120.340 120.200 0.091 0.000 2.302 212 E HA -0.201 4.150 4.350 0.001 0.000 0.186 212 E C -0.644 175.996 176.600 0.067 0.000 1.444 212 E CA -0.096 56.341 56.400 0.061 0.000 0.671 212 E CB -1.464 28.260 29.700 0.041 0.000 1.122 212 E HN 0.374 nan 8.360 nan 0.000 0.366 213 C N 1.880 121.221 119.300 0.069 0.000 2.376 213 C HA 0.436 4.897 4.460 0.001 0.000 0.335 213 C C -1.733 173.257 174.990 -0.000 0.000 1.229 213 C CA -1.499 57.548 59.018 0.049 0.000 1.867 213 C CB 0.833 28.622 27.740 0.082 0.000 2.319 213 C HN 0.322 nan 8.230 nan 0.000 0.515 214 P HA 0.325 nan 4.420 nan 0.000 0.247 214 P C -0.693 176.572 177.300 -0.060 0.000 1.756 214 P CA 0.544 63.634 63.100 -0.017 0.000 1.117 214 P CB 0.097 31.784 31.700 -0.023 0.000 1.869 215 I N 3.094 123.596 120.570 -0.113 0.000 2.582 215 I HA 0.412 4.583 4.170 0.001 0.000 0.292 215 I C -0.852 175.096 176.117 -0.282 0.000 1.066 215 I CA -1.722 59.424 61.300 -0.256 0.000 1.053 215 I CB 2.143 39.870 38.000 -0.456 0.000 1.241 215 I HN -0.024 nan 8.210 nan 0.000 0.421 216 I N 7.470 127.899 120.570 -0.235 0.000 2.304 216 I HA 0.250 4.421 4.170 0.001 0.000 0.291 216 I C -0.949 175.046 176.117 -0.203 0.000 1.018 216 I CA -0.406 60.806 61.300 -0.147 0.000 1.260 216 I CB 0.677 38.638 38.000 -0.064 0.000 1.390 216 I HN 0.359 nan 8.210 nan 0.000 0.475 217 F N 6.585 126.565 119.950 0.050 0.000 2.424 217 F HA 0.267 4.795 4.527 0.001 0.000 0.356 217 F C -0.094 175.721 175.800 0.024 0.000 1.110 217 F CA -0.364 57.724 58.000 0.147 0.000 1.161 217 F CB 0.414 39.498 39.000 0.139 0.000 1.115 217 F HN 0.275 nan 8.300 nan 0.000 0.507 218 F N 4.774 124.692 119.950 -0.052 0.000 2.366 218 F HA 0.416 4.944 4.527 0.001 0.000 0.366 218 F C -0.499 174.998 175.800 -0.505 0.000 1.096 218 F CA -1.242 56.596 58.000 -0.271 0.000 1.060 218 F CB 0.523 39.255 39.000 -0.446 0.000 1.282 218 F HN 0.496 nan 8.300 nan 0.000 0.450 219 C N 7.350 126.291 119.300 -0.598 0.000 2.295 219 C HA 0.632 5.093 4.460 0.001 0.000 0.331 219 C C 0.002 174.824 174.990 -0.279 0.000 1.280 219 C CA -0.705 57.886 59.018 -0.712 0.000 1.746 219 C CB -0.263 27.192 27.740 -0.475 0.000 2.328 219 C HN 0.869 nan 8.230 nan 0.000 0.521 220 R N 4.480 124.941 120.500 -0.066 0.000 2.202 220 R HA 0.308 4.649 4.340 0.001 0.000 0.334 220 R C -0.333 175.999 176.300 0.054 0.000 1.036 220 R CA -0.084 56.057 56.100 0.069 0.000 0.878 220 R CB 0.307 30.724 30.300 0.195 0.000 1.067 220 R HN 0.648 nan 8.270 nan 0.000 0.457 221 N N 2.894 121.610 118.700 0.027 0.000 2.558 221 N HA 0.034 4.775 4.740 0.001 0.000 0.242 221 N C -0.572 174.973 175.510 0.058 0.000 0.979 221 N CA -0.530 52.557 53.050 0.061 0.000 0.931 221 N CB 0.818 39.334 38.487 0.047 0.000 1.122 221 N HN 0.585 nan 8.380 nan 0.000 0.508 222 N N 2.629 121.393 118.700 0.106 0.000 2.214 222 N HA 0.171 4.912 4.740 0.001 0.000 0.214 222 N C 1.008 176.640 175.510 0.203 0.000 1.132 222 N CA 0.261 53.389 53.050 0.131 0.000 0.856 222 N CB 0.107 38.689 38.487 0.158 0.000 1.020 222 N HN 0.577 nan 8.380 nan 0.000 0.509 223 G N -1.052 107.824 108.800 0.127 0.000 2.205 223 G HA2 -0.282 3.679 3.960 0.001 0.000 0.261 223 G HA3 -0.282 3.679 3.960 0.001 0.000 0.261 223 G C -0.576 174.144 174.900 -0.299 0.000 0.980 223 G CA 0.575 45.667 45.100 -0.013 0.000 0.632 223 G HN 0.430 nan 8.290 nan 0.000 0.533 224 Y N -0.390 119.953 120.300 0.071 0.000 2.544 224 Y HA 0.644 5.194 4.550 0.001 0.000 0.342 224 Y C 0.020 175.966 175.900 0.076 0.000 1.062 224 Y CA -0.427 57.709 58.100 0.060 0.000 1.023 224 Y CB 2.255 40.753 38.460 0.062 0.000 1.308 224 Y HN 0.655 nan 8.280 nan 0.000 0.457 225 A N 4.239 127.187 122.820 0.214 0.000 2.363 225 A HA 0.758 5.079 4.320 0.001 0.000 0.296 225 A C 0.300 177.989 177.584 0.176 0.000 1.237 225 A CA -0.418 51.724 52.037 0.175 0.000 0.773 225 A CB -0.326 18.748 19.000 0.123 0.000 1.153 225 A HN 0.871 nan 8.150 nan 0.000 0.473 226 I N 0.667 121.340 120.570 0.172 0.000 4.906 226 I HA -0.465 3.705 4.170 0.001 0.000 0.038 226 I C 2.128 178.339 176.117 0.158 0.000 0.635 226 I CA 2.132 63.516 61.300 0.140 0.000 0.215 226 I CB -1.207 36.864 38.000 0.118 0.000 0.324 226 I HN 0.820 nan 8.210 nan 0.000 0.150 227 S N -0.311 115.475 115.700 0.144 0.000 2.575 227 S HA 0.127 4.598 4.470 0.001 0.000 0.215 227 S C 0.530 175.269 174.600 0.232 0.000 0.966 227 S CA 0.379 58.675 58.200 0.160 0.000 0.911 227 S CB -0.085 63.174 63.200 0.098 0.000 0.780 227 S HN 0.539 nan 8.310 nan 0.000 0.514 228 T N 6.068 120.738 114.554 0.193 0.000 2.727 228 T HA 0.402 4.753 4.350 0.001 0.000 0.298 228 T C -2.558 172.129 174.700 -0.022 0.000 0.942 228 T CA -1.283 60.870 62.100 0.088 0.000 0.997 228 T CB 1.268 70.162 68.868 0.043 0.000 0.917 228 T HN 0.317 nan 8.240 nan 0.000 0.487 229 P HA 0.132 nan 4.420 nan 0.000 0.274 229 P C 1.134 178.188 177.300 -0.410 0.000 1.246 229 P CA -0.381 62.386 63.100 -0.555 0.000 0.795 229 P CB 0.549 32.020 31.700 -0.381 0.000 1.006 230 T N -2.776 111.484 114.554 -0.489 0.000 2.929 230 T HA -0.137 4.214 4.350 0.001 0.000 0.271 230 T C 1.740 176.068 174.700 -0.621 0.000 1.085 230 T CA 1.512 63.258 62.100 -0.590 0.000 1.125 230 T CB -1.262 67.260 68.868 -0.576 0.000 0.874 230 T HN 0.512 nan 8.240 nan 0.000 0.494 231 S N 1.907 117.385 115.700 -0.369 0.000 2.442 231 S HA -0.088 4.383 4.470 0.001 0.000 0.236 231 S C 1.692 176.167 174.600 -0.209 0.000 1.007 231 S CA 0.839 58.889 58.200 -0.251 0.000 0.965 231 S CB -0.412 62.700 63.200 -0.147 0.000 0.773 231 S HN 0.708 nan 8.310 nan 0.000 0.504 232 E N -0.169 119.908 120.200 -0.204 0.000 2.474 232 E HA 0.145 4.496 4.350 0.001 0.000 0.195 232 E C 1.696 178.215 176.600 -0.135 0.000 1.039 232 E CA 0.032 56.352 56.400 -0.134 0.000 0.881 232 E CB 0.114 29.762 29.700 -0.087 0.000 0.970 232 E HN 0.427 nan 8.360 nan 0.000 0.486 233 Q N -0.057 119.600 119.800 -0.238 0.000 2.349 233 Q HA 0.037 4.377 4.340 0.001 0.000 0.209 233 Q C -0.577 175.395 176.000 -0.046 0.000 0.920 233 Q CA 0.700 56.405 55.803 -0.163 0.000 0.901 233 Q CB 0.485 29.093 28.738 -0.216 0.000 1.021 233 Q HN 0.257 nan 8.270 nan 0.000 0.519 234 Y N -4.619 115.672 120.300 -0.014 0.000 2.677 234 Y HA 0.647 5.198 4.550 0.001 0.000 0.334 234 Y C -0.301 175.591 175.900 -0.014 0.000 1.196 234 Y CA -1.178 56.916 58.100 -0.010 0.000 1.059 234 Y CB 0.449 38.912 38.460 0.005 0.000 1.315 234 Y HN -0.352 nan 8.280 nan 0.000 0.455 235 R N 0.682 121.341 120.500 0.265 0.000 2.531 235 R HA 0.341 4.682 4.340 0.001 0.000 0.316 235 R C 0.454 176.852 176.300 0.163 0.000 0.955 235 R CA 0.206 56.405 56.100 0.166 0.000 1.120 235 R CB 1.164 31.502 30.300 0.064 0.000 1.361 235 R HN 1.015 nan 8.270 nan 0.000 0.534 236 G N 0.380 109.278 108.800 0.163 0.000 2.535 236 G HA2 -0.009 3.951 3.960 0.001 0.000 0.282 236 G HA3 -0.009 3.951 3.960 0.001 0.000 0.282 236 G C -0.560 174.374 174.900 0.057 0.000 1.350 236 G CA -0.255 44.881 45.100 0.061 0.000 1.039 236 G HN 0.003 nan 8.290 nan 0.000 0.509 237 D N -0.104 120.288 120.400 -0.014 0.000 2.608 237 D HA 0.421 5.061 4.640 0.001 0.000 0.224 237 D C 1.306 177.528 176.300 -0.129 0.000 1.123 237 D CA 1.157 55.144 54.000 -0.022 0.000 1.030 237 D CB -0.750 40.040 40.800 -0.017 0.000 1.093 237 D HN 0.857 nan 8.370 nan 0.000 0.497 238 G N 2.448 111.078 108.800 -0.282 0.000 2.598 238 G HA2 -0.306 3.655 3.960 0.001 0.000 0.269 238 G HA3 -0.306 3.655 3.960 0.001 0.000 0.269 238 G C 0.807 175.366 174.900 -0.568 0.000 1.289 238 G CA 0.026 44.773 45.100 -0.590 0.000 0.926 238 G HN 0.358 nan 8.290 nan 0.000 0.567 239 I N 0.896 121.266 120.570 -0.333 0.000 2.703 239 I HA 0.132 4.303 4.170 0.001 0.000 0.259 239 I C 3.289 179.369 176.117 -0.062 0.000 1.151 239 I CA 1.865 63.084 61.300 -0.135 0.000 1.470 239 I CB -1.846 36.163 38.000 0.015 0.000 1.112 239 I HN 0.796 nan 8.210 nan 0.000 0.437 240 A N 1.229 123.994 122.820 -0.090 0.000 1.948 240 A HA -0.161 4.160 4.320 0.001 0.000 0.220 240 A C 2.442 179.991 177.584 -0.059 0.000 1.177 240 A CA 2.054 54.045 52.037 -0.077 0.000 0.636 240 A CB -0.725 18.228 19.000 -0.079 0.000 0.815 240 A HN 0.387 nan 8.150 nan 0.000 0.449 241 A N -0.639 122.143 122.820 -0.064 0.000 2.119 241 A HA -0.039 4.281 4.320 0.001 0.000 0.217 241 A C 2.115 179.682 177.584 -0.028 0.000 1.153 241 A CA 1.023 53.031 52.037 -0.048 0.000 0.692 241 A CB -0.369 18.598 19.000 -0.054 0.000 0.799 241 A HN 0.580 nan 8.150 nan 0.000 0.458 242 R N -0.631 119.873 120.500 0.006 0.000 2.148 242 R HA -0.040 4.300 4.340 0.001 0.000 0.223 242 R C 2.350 178.737 176.300 0.144 0.000 1.088 242 R CA 0.799 56.951 56.100 0.086 0.000 0.985 242 R CB -0.493 29.946 30.300 0.232 0.000 0.880 242 R HN 0.497 nan 8.270 nan 0.000 0.451 243 G N 2.531 111.372 108.800 0.068 0.000 2.514 243 G HA2 -0.227 3.734 3.960 0.001 0.000 0.217 243 G HA3 -0.227 3.734 3.960 0.001 0.000 0.217 243 G C -0.914 174.011 174.900 0.041 0.000 1.198 243 G CA 0.671 45.784 45.100 0.022 0.000 0.780 243 G HN 0.252 nan 8.290 nan 0.000 0.565 244 P HA -0.060 nan 4.420 nan 0.000 0.217 244 P C 2.013 179.291 177.300 -0.036 0.000 1.148 244 P CA 1.721 64.802 63.100 -0.032 0.000 0.828 244 P CB -0.428 31.246 31.700 -0.042 0.000 0.783 245 G N -2.114 106.642 108.800 -0.073 0.000 2.509 245 G HA2 -0.226 3.734 3.960 0.001 0.000 0.218 245 G HA3 -0.226 3.734 3.960 0.001 0.000 0.218 245 G C 0.770 175.543 174.900 -0.211 0.000 1.124 245 G CA 0.399 45.400 45.100 -0.165 0.000 0.776 245 G HN 0.276 nan 8.290 nan 0.000 0.547 246 Y N -0.117 120.180 120.300 -0.006 0.000 2.466 246 Y HA 0.334 4.884 4.550 0.001 0.000 0.272 246 Y C 2.051 177.930 175.900 -0.035 0.000 1.169 246 Y CA -0.173 57.925 58.100 -0.005 0.000 1.285 246 Y CB 0.373 38.841 38.460 0.014 0.000 1.078 246 Y HN 0.237 nan 8.280 nan 0.000 0.523 247 G N 0.982 109.820 108.800 0.064 0.000 2.137 247 G HA2 -0.284 3.677 3.960 0.001 0.000 0.237 247 G HA3 -0.284 3.677 3.960 0.001 0.000 0.237 247 G C -0.065 174.807 174.900 -0.046 0.000 1.002 247 G CA -0.019 45.080 45.100 -0.001 0.000 0.702 247 G HN 0.311 nan 8.290 nan 0.000 0.515 248 I N 1.708 122.250 120.570 -0.046 0.000 2.321 248 I HA 0.315 4.486 4.170 0.001 0.000 0.291 248 I C 0.965 176.959 176.117 -0.204 0.000 0.998 248 I CA -1.036 60.177 61.300 -0.144 0.000 1.227 248 I CB 1.108 39.031 38.000 -0.128 0.000 1.368 248 I HN -0.017 nan 8.210 nan 0.000 0.466 249 M N 4.965 124.345 119.600 -0.368 0.000 2.284 249 M HA 0.122 4.603 4.480 0.001 0.000 0.351 249 M C -0.055 176.130 176.300 -0.192 0.000 1.443 249 M CA 0.824 55.922 55.300 -0.337 0.000 1.031 249 M CB -0.142 32.063 32.600 -0.659 0.000 1.893 249 M HN 0.483 nan 8.290 nan 0.000 0.456 250 S N 3.823 119.472 115.700 -0.085 0.000 2.569 250 S HA 0.850 5.320 4.470 0.001 0.000 0.280 250 S C -0.738 173.841 174.600 -0.034 0.000 1.111 250 S CA -0.793 57.374 58.200 -0.056 0.000 0.887 250 S CB 2.840 65.994 63.200 -0.077 0.000 1.095 250 S HN 0.739 nan 8.310 nan 0.000 0.476 251 I N 1.101 121.644 120.570 -0.045 0.000 2.918 251 I HA 0.532 4.702 4.170 0.001 0.000 0.301 251 I C -1.402 174.672 176.117 -0.071 0.000 1.312 251 I CA -0.733 60.536 61.300 -0.053 0.000 1.007 251 I CB 2.005 39.972 38.000 -0.055 0.000 1.281 251 I HN 0.593 nan 8.210 nan 0.000 0.440 252 R N 5.496 125.970 120.500 -0.045 0.000 2.562 252 R HA 0.792 5.132 4.340 0.001 0.000 0.298 252 R C -1.605 174.704 176.300 0.015 0.000 0.961 252 R CA -0.535 55.538 56.100 -0.045 0.000 0.881 252 R CB 1.861 32.141 30.300 -0.033 0.000 1.159 252 R HN 0.486 nan 8.270 nan 0.000 0.450 253 V N -0.107 119.800 119.914 -0.012 0.000 3.040 253 V HA 0.441 4.562 4.120 0.001 0.000 0.312 253 V C -0.853 175.231 176.094 -0.018 0.000 1.115 253 V CA -1.094 61.233 62.300 0.046 0.000 0.998 253 V CB 1.966 33.837 31.823 0.080 0.000 1.042 253 V HN 0.743 nan 8.190 nan 0.000 0.433 254 D N 2.222 122.606 120.400 -0.027 0.000 2.344 254 D HA 0.337 4.978 4.640 0.001 0.000 0.253 254 D C 1.269 177.539 176.300 -0.050 0.000 1.255 254 D CA 0.801 54.766 54.000 -0.058 0.000 0.894 254 D CB 1.272 42.031 40.800 -0.068 0.000 1.067 254 D HN 0.913 nan 8.370 nan 0.000 0.492 255 G N 3.767 112.530 108.800 -0.062 0.000 2.559 255 G HA2 -0.224 3.737 3.960 0.001 0.000 0.216 255 G HA3 -0.224 3.737 3.960 0.001 0.000 0.216 255 G C 1.230 176.107 174.900 -0.037 0.000 1.126 255 G CA -0.048 45.035 45.100 -0.028 0.000 0.778 255 G HN 0.450 nan 8.290 nan 0.000 0.543 256 N N 0.725 119.389 118.700 -0.059 0.000 2.461 256 N HA 0.011 4.751 4.740 0.001 0.000 0.188 256 N C -0.332 175.160 175.510 -0.030 0.000 1.134 256 N CA 0.364 53.397 53.050 -0.029 0.000 0.878 256 N CB 0.431 38.925 38.487 0.013 0.000 0.972 256 N HN 0.210 nan 8.380 nan 0.000 0.456 257 D N 0.583 120.952 120.400 -0.052 0.000 2.464 257 D HA 0.068 4.709 4.640 0.001 0.000 0.243 257 D C 0.912 177.153 176.300 -0.099 0.000 1.104 257 D CA -0.421 53.525 54.000 -0.089 0.000 0.883 257 D CB 1.374 42.123 40.800 -0.086 0.000 1.050 257 D HN -0.266 nan 8.370 nan 0.000 0.524 258 V N 4.731 124.528 119.914 -0.195 0.000 2.469 258 V HA -0.214 3.907 4.120 0.001 0.000 0.251 258 V C 1.453 177.501 176.094 -0.077 0.000 1.064 258 V CA 1.650 63.838 62.300 -0.185 0.000 1.066 258 V CB -0.538 31.099 31.823 -0.311 0.000 0.667 258 V HN 0.434 nan 8.190 nan 0.000 0.461 259 F N 0.720 120.635 119.950 -0.058 0.000 2.187 259 F HA 0.134 4.661 4.527 0.001 0.000 0.295 259 F C 2.460 178.266 175.800 0.010 0.000 1.091 259 F CA 0.825 58.791 58.000 -0.056 0.000 1.308 259 F CB -1.578 37.314 39.000 -0.180 0.000 1.030 259 F HN 0.216 nan 8.300 nan 0.000 0.487 260 A N 0.067 122.935 122.820 0.081 0.000 1.902 260 A HA -0.121 4.200 4.320 0.001 0.000 0.217 260 A C 2.435 180.128 177.584 0.182 0.000 1.181 260 A CA 2.021 54.034 52.037 -0.040 0.000 0.623 260 A CB -1.213 17.645 19.000 -0.236 0.000 0.818 260 A HN 0.165 nan 8.150 nan 0.000 0.443 261 V N -1.446 118.564 119.914 0.161 0.000 2.307 261 V HA -0.273 3.847 4.120 0.001 0.000 0.245 261 V C 2.340 178.571 176.094 0.228 0.000 1.045 261 V CA 2.082 64.509 62.300 0.211 0.000 1.024 261 V CB -1.040 30.902 31.823 0.199 0.000 0.651 261 V HN 0.719 nan 8.190 nan 0.000 0.449 262 Y N 1.800 122.170 120.300 0.117 0.000 2.097 262 Y HA -0.279 4.271 4.550 0.001 0.000 0.282 262 Y C 2.545 178.505 175.900 0.100 0.000 1.152 262 Y CA 2.268 60.427 58.100 0.098 0.000 1.136 262 Y CB -0.336 38.199 38.460 0.126 0.000 0.975 262 Y HN 0.277 nan 8.280 nan 0.000 0.498 263 N N 0.471 119.332 118.700 0.269 0.000 2.084 263 N HA -0.183 4.558 4.740 0.001 0.000 0.190 263 N C 1.972 177.505 175.510 0.038 0.000 1.030 263 N CA 1.609 54.762 53.050 0.171 0.000 0.849 263 N CB -0.877 37.814 38.487 0.340 0.000 1.012 263 N HN 0.550 nan 8.380 nan 0.000 0.423 264 A N 0.067 122.955 122.820 0.114 0.000 1.902 264 A HA -0.111 4.210 4.320 0.001 0.000 0.217 264 A C 2.332 179.876 177.584 -0.067 0.000 1.181 264 A CA 2.014 54.059 52.037 0.012 0.000 0.623 264 A CB -1.032 18.014 19.000 0.076 0.000 0.818 264 A HN 0.328 nan 8.150 nan 0.000 0.443 265 T N -0.512 114.014 114.554 -0.046 0.000 2.821 265 T HA -0.096 4.255 4.350 0.001 0.000 0.267 265 T C 2.027 176.599 174.700 -0.213 0.000 1.046 265 T CA 1.733 63.783 62.100 -0.084 0.000 1.139 265 T CB -0.130 68.723 68.868 -0.025 0.000 0.871 265 T HN 0.491 nan 8.240 nan 0.000 0.454 266 K N 1.351 121.555 120.400 -0.326 0.000 2.025 266 K HA -0.083 4.237 4.320 0.001 0.000 0.207 266 K C 2.255 178.701 176.600 -0.256 0.000 1.049 266 K CA 1.330 57.406 56.287 -0.352 0.000 0.933 266 K CB -0.214 31.989 32.500 -0.496 0.000 0.714 266 K HN 0.153 nan 8.250 nan 0.000 0.438 267 E N -0.008 120.050 120.200 -0.237 0.000 2.106 267 E HA -0.047 4.304 4.350 0.001 0.000 0.192 267 E C 1.653 178.000 176.600 -0.422 0.000 0.984 267 E CA 1.453 57.701 56.400 -0.254 0.000 0.806 267 E CB -0.382 29.196 29.700 -0.203 0.000 0.750 267 E HN 0.337 nan 8.360 nan 0.000 0.458 268 A N 1.030 123.574 122.820 -0.459 0.000 1.902 268 A HA -0.190 4.131 4.320 0.001 0.000 0.217 268 A C 2.296 179.522 177.584 -0.596 0.000 1.181 268 A CA 1.672 53.253 52.037 -0.760 0.000 0.623 268 A CB -0.591 18.184 19.000 -0.375 0.000 0.818 268 A HN 0.222 nan 8.150 nan 0.000 0.443 269 R N -0.429 119.871 120.500 -0.334 0.000 2.073 269 R HA -0.133 4.207 4.340 0.001 0.000 0.234 269 R C 2.461 178.633 176.300 -0.214 0.000 1.134 269 R CA 1.610 57.575 56.100 -0.224 0.000 0.952 269 R CB -0.346 29.858 30.300 -0.161 0.000 0.850 269 R HN 0.578 nan 8.270 nan 0.000 0.433 270 R N 0.356 120.720 120.500 -0.227 0.000 2.083 270 R HA -0.129 4.211 4.340 0.001 0.000 0.237 270 R C 2.325 178.525 176.300 -0.166 0.000 1.137 270 R CA 1.753 57.752 56.100 -0.167 0.000 0.951 270 R CB -0.073 30.137 30.300 -0.150 0.000 0.851 270 R HN 0.221 nan 8.270 nan 0.000 0.434 271 R N -0.368 119.968 120.500 -0.275 0.000 2.075 271 R HA 0.020 4.361 4.340 0.001 0.000 0.226 271 R C 2.377 178.660 176.300 -0.028 0.000 1.114 271 R CA 1.006 57.002 56.100 -0.174 0.000 0.972 271 R CB -0.264 29.877 30.300 -0.266 0.000 0.869 271 R HN 0.248 nan 8.270 nan 0.000 0.437 272 A N 1.355 124.102 122.820 -0.123 0.000 1.883 272 A HA -0.173 4.147 4.320 0.001 0.000 0.217 272 A C 2.403 180.006 177.584 0.030 0.000 1.186 272 A CA 2.047 54.145 52.037 0.102 0.000 0.624 272 A CB -0.863 18.178 19.000 0.068 0.000 0.822 272 A HN 0.253 nan 8.150 nan 0.000 0.444 273 V N -2.421 117.475 119.914 -0.032 0.000 2.358 273 V HA -0.044 4.077 4.120 0.001 0.000 0.246 273 V C 2.542 178.626 176.094 -0.018 0.000 1.047 273 V CA 1.969 64.251 62.300 -0.030 0.000 1.035 273 V CB -1.496 30.300 31.823 -0.045 0.000 0.658 273 V HN 0.525 nan 8.190 nan 0.000 0.452 274 A N 0.367 123.177 122.820 -0.017 0.000 1.929 274 A HA -0.069 4.252 4.320 0.001 0.000 0.216 274 A C 2.092 179.681 177.584 0.008 0.000 1.176 274 A CA 1.648 53.680 52.037 -0.009 0.000 0.628 274 A CB -0.424 18.569 19.000 -0.013 0.000 0.816 274 A HN 0.705 nan 8.150 nan 0.000 0.444 275 E N -0.670 119.551 120.200 0.036 0.000 2.476 275 E HA 0.063 4.413 4.350 0.001 0.000 0.199 275 E C -0.535 176.087 176.600 0.036 0.000 1.021 275 E CA -0.300 56.128 56.400 0.046 0.000 0.907 275 E CB 0.199 29.952 29.700 0.088 0.000 0.974 275 E HN 0.424 nan 8.360 nan 0.000 0.489 276 N N 2.678 121.397 118.700 0.031 0.000 2.688 276 N HA -0.193 4.547 4.740 0.001 0.000 0.258 276 N C -0.963 174.564 175.510 0.029 0.000 1.016 276 N CA 1.257 54.317 53.050 0.017 0.000 0.747 276 N CB -1.125 37.355 38.487 -0.010 0.000 0.895 276 N HN 0.520 nan 8.380 nan 0.000 0.543 277 Q N -1.448 118.389 119.800 0.061 0.000 2.379 277 Q HA 0.678 5.018 4.340 0.001 0.000 0.278 277 Q C -3.231 172.782 176.000 0.022 0.000 1.068 277 Q CA -1.708 54.102 55.803 0.012 0.000 0.816 277 Q CB 3.286 31.998 28.738 -0.042 0.000 1.387 277 Q HN -0.090 nan 8.270 nan 0.000 0.413 278 P HA 0.277 nan 4.420 nan 0.000 0.277 278 P C -1.267 175.892 177.300 -0.234 0.000 1.240 278 P CA -0.102 62.958 63.100 -0.066 0.000 0.798 278 P CB 0.444 32.140 31.700 -0.006 0.000 0.979 279 F N 0.930 120.839 119.950 -0.069 0.000 2.551 279 F HA 0.461 4.988 4.527 0.001 0.000 0.316 279 F C -0.037 175.754 175.800 -0.014 0.000 1.089 279 F CA -0.940 57.030 58.000 -0.050 0.000 0.915 279 F CB 1.859 40.815 39.000 -0.073 0.000 1.186 279 F HN 0.062 nan 8.300 nan 0.000 0.456 280 L N 4.714 125.987 121.223 0.084 0.000 2.325 280 L HA 0.690 5.031 4.340 0.001 0.000 0.281 280 L C -1.285 175.556 176.870 -0.049 0.000 1.004 280 L CA -0.322 54.525 54.840 0.011 0.000 0.823 280 L CB 0.948 42.921 42.059 -0.144 0.000 1.236 280 L HN 0.487 nan 8.230 nan 0.000 0.415 281 I N 4.424 124.908 120.570 -0.143 0.000 2.406 281 I HA 0.405 4.576 4.170 0.001 0.000 0.290 281 I C -0.399 175.438 176.117 -0.467 0.000 0.999 281 I CA -0.473 60.642 61.300 -0.309 0.000 1.124 281 I CB 1.850 39.580 38.000 -0.451 0.000 1.289 281 I HN 0.630 nan 8.210 nan 0.000 0.441 282 E N 5.888 125.882 120.200 -0.344 0.000 2.114 282 E HA 0.612 4.963 4.350 0.001 0.000 0.266 282 E C -1.042 175.378 176.600 -0.300 0.000 0.896 282 E CA -0.723 55.489 56.400 -0.313 0.000 0.750 282 E CB 1.440 31.036 29.700 -0.173 0.000 1.121 282 E HN 0.722 nan 8.360 nan 0.000 0.413 283 A N 6.143 128.747 122.820 -0.359 0.000 2.260 283 A HA 0.426 4.746 4.320 0.001 0.000 0.308 283 A C -0.229 177.292 177.584 -0.104 0.000 1.254 283 A CA -0.718 51.198 52.037 -0.201 0.000 0.874 283 A CB 0.440 19.368 19.000 -0.119 0.000 1.153 283 A HN 0.620 nan 8.150 nan 0.000 0.527 284 M N 3.472 123.012 119.600 -0.100 0.000 2.120 284 M HA 0.320 4.800 4.480 0.001 0.000 0.354 284 M C 0.510 176.699 176.300 -0.184 0.000 1.287 284 M CA 0.152 55.381 55.300 -0.117 0.000 1.103 284 M CB -0.110 32.418 32.600 -0.120 0.000 1.623 284 M HN 0.830 nan 8.290 nan 0.000 0.471 285 T N -0.017 114.428 114.554 -0.181 0.000 2.858 285 T HA 0.754 5.105 4.350 0.001 0.000 0.285 285 T C -0.918 173.597 174.700 -0.309 0.000 1.052 285 T CA -0.694 61.257 62.100 -0.249 0.000 1.009 285 T CB 1.331 70.166 68.868 -0.056 0.000 1.241 285 T HN 0.382 nan 8.240 nan 0.000 0.542 286 Y N -0.124 120.203 120.300 0.045 0.000 2.387 286 Y HA 0.703 5.254 4.550 0.001 0.000 0.336 286 Y C 0.491 176.429 175.900 0.065 0.000 1.067 286 Y CA -1.420 56.714 58.100 0.058 0.000 1.114 286 Y CB 1.292 39.768 38.460 0.027 0.000 1.208 286 Y HN 0.519 nan 8.280 nan 0.000 0.458 287 R N 2.895 123.560 120.500 0.275 0.000 2.288 287 R HA 0.303 4.643 4.340 0.001 0.000 0.330 287 R C -0.346 176.021 176.300 0.111 0.000 1.069 287 R CA 0.554 56.754 56.100 0.166 0.000 0.941 287 R CB -0.674 29.708 30.300 0.135 0.000 0.998 287 R HN 0.900 nan 8.270 nan 0.000 0.452 288 I N 1.910 122.545 120.570 0.109 0.000 4.197 288 I HA 0.289 4.460 4.170 0.001 0.000 0.307 288 I C 1.221 177.397 176.117 0.098 0.000 1.236 288 I CA 0.201 61.553 61.300 0.087 0.000 1.321 288 I CB 0.392 38.456 38.000 0.105 0.000 1.309 288 I HN 0.644 nan 8.210 nan 0.000 0.450 314 H N -0.165 118.971 119.070 0.110 0.000 2.717 314 H HA 0.366 4.923 4.556 0.001 0.000 0.366 314 H C -2.115 173.256 175.328 0.072 0.000 1.132 314 H CA -1.816 54.291 56.048 0.098 0.000 1.180 314 H CB 2.458 32.255 29.762 0.058 0.000 1.678 314 H HN -0.188 nan 8.280 nan 0.000 0.537 315 P HA -0.092 nan 4.420 nan 0.000 0.218 315 P C 1.685 179.129 177.300 0.240 0.000 1.148 315 P CA 0.967 64.162 63.100 0.157 0.000 0.822 315 P CB 0.759 32.492 31.700 0.055 0.000 0.784 316 I N -0.200 120.638 120.570 0.446 0.000 2.163 316 I HA -0.210 3.960 4.170 0.001 0.000 0.240 316 I C 2.450 178.639 176.117 0.120 0.000 1.081 316 I CA 1.492 62.890 61.300 0.163 0.000 1.353 316 I CB -0.754 37.203 38.000 -0.071 0.000 1.054 316 I HN -0.060 nan 8.210 nan 0.000 0.407 317 S N 0.272 115.997 115.700 0.042 0.000 2.370 317 S HA -0.249 4.222 4.470 0.001 0.000 0.226 317 S C 2.057 176.588 174.600 -0.116 0.000 1.033 317 S CA 1.454 59.607 58.200 -0.080 0.000 1.011 317 S CB -0.400 62.800 63.200 0.001 0.000 0.852 317 S HN 0.343 nan 8.310 nan 0.000 0.457 318 R N 0.429 120.971 120.500 0.071 0.000 2.073 318 R HA -0.060 4.280 4.340 0.001 0.000 0.234 318 R C 2.307 178.646 176.300 0.065 0.000 1.134 318 R CA 1.222 57.396 56.100 0.122 0.000 0.952 318 R CB -0.424 29.932 30.300 0.094 0.000 0.850 318 R HN 0.315 nan 8.270 nan 0.000 0.433 319 L N 1.347 122.575 121.223 0.008 0.000 2.093 319 L HA -0.123 4.218 4.340 0.001 0.000 0.208 319 L C 2.416 179.260 176.870 -0.043 0.000 1.085 319 L CA 1.683 56.506 54.840 -0.028 0.000 0.755 319 L CB -0.627 41.415 42.059 -0.028 0.000 0.904 319 L HN 0.136 nan 8.230 nan 0.000 0.435 320 R N -1.466 118.960 120.500 -0.124 0.000 2.096 320 R HA -0.219 4.122 4.340 0.001 0.000 0.240 320 R C 2.304 178.522 176.300 -0.136 0.000 1.139 320 R CA 1.781 57.701 56.100 -0.301 0.000 0.952 320 R CB -0.396 29.778 30.300 -0.209 0.000 0.854 320 R HN 0.525 nan 8.270 nan 0.000 0.436 321 H N -1.021 118.063 119.070 0.024 0.000 2.353 321 H HA -0.185 4.372 4.556 0.001 0.000 0.300 321 H C 1.796 177.138 175.328 0.023 0.000 1.090 321 H CA 1.696 57.762 56.048 0.030 0.000 1.327 321 H CB -0.725 29.065 29.762 0.047 0.000 1.383 321 H HN 0.345 nan 8.280 nan 0.000 0.508 322 Y N 1.534 121.868 120.300 0.058 0.000 2.145 322 Y HA -0.205 4.345 4.550 0.001 0.000 0.286 322 Y C 2.525 178.376 175.900 -0.081 0.000 1.145 322 Y CA 1.194 59.293 58.100 -0.002 0.000 1.148 322 Y CB -0.655 37.833 38.460 0.048 0.000 0.981 322 Y HN 0.012 nan 8.280 nan 0.000 0.507 323 L N -0.364 120.820 121.223 -0.065 0.000 2.013 323 L HA -0.309 4.032 4.340 0.001 0.000 0.212 323 L C 2.502 179.301 176.870 -0.119 0.000 1.073 323 L CA 1.759 56.540 54.840 -0.099 0.000 0.753 323 L CB -0.884 41.116 42.059 -0.099 0.000 0.890 323 L HN 0.313 nan 8.230 nan 0.000 0.432 324 L N -0.366 120.834 121.223 -0.037 0.000 2.079 324 L HA -0.206 4.135 4.340 0.001 0.000 0.210 324 L C 2.866 179.669 176.870 -0.112 0.000 1.081 324 L CA 1.583 56.423 54.840 -0.001 0.000 0.752 324 L CB -0.746 41.354 42.059 0.068 0.000 0.896 324 L HN 0.416 nan 8.230 nan 0.000 0.433 325 S N -1.040 114.538 115.700 -0.203 0.000 2.423 325 S HA -0.149 4.321 4.470 0.001 0.000 0.231 325 S C 1.836 176.204 174.600 -0.387 0.000 1.014 325 S CA 0.596 58.649 58.200 -0.245 0.000 0.965 325 S CB -0.150 62.915 63.200 -0.225 0.000 0.785 325 S HN 0.412 nan 8.310 nan 0.000 0.495 326 Q N 0.636 120.047 119.800 -0.649 0.000 2.425 326 Q HA 0.259 4.600 4.340 0.001 0.000 0.204 326 Q C 1.475 177.172 176.000 -0.505 0.000 0.933 326 Q CA 0.697 55.970 55.803 -0.882 0.000 0.939 326 Q CB -0.231 27.284 28.738 -2.038 0.000 1.044 326 Q HN 0.815 nan 8.270 nan 0.000 0.513 327 G N 0.258 108.927 108.800 -0.219 0.000 2.147 327 G HA2 -0.191 3.769 3.960 0.001 0.000 0.244 327 G HA3 -0.191 3.769 3.960 0.001 0.000 0.244 327 G C 0.075 175.142 174.900 0.278 0.000 1.005 327 G CA 0.272 45.391 45.100 0.032 0.000 0.713 327 G HN 0.300 nan 8.290 nan 0.000 0.515 328 W N -0.771 120.545 121.300 0.025 0.000 3.278 328 W HA 0.560 5.221 4.660 0.002 0.000 0.308 328 W C 1.069 177.735 176.519 0.246 0.000 1.253 328 W CA -0.921 56.474 57.345 0.084 0.000 1.759 328 W CB -0.220 29.260 29.460 0.034 0.000 1.093 328 W HN 0.371 nan 8.180 nan 0.000 0.648 329 W N 1.359 122.723 121.300 0.106 0.000 3.059 329 W HA 0.289 4.949 4.660 0.001 0.000 0.329 329 W C -1.611 174.910 176.519 0.003 0.000 1.246 329 W CA -0.643 56.712 57.345 0.016 0.000 1.190 329 W CB 1.467 30.879 29.460 -0.079 0.000 1.423 329 W HN -0.113 nan 8.180 nan 0.000 0.571 330 D N -0.312 119.924 120.400 -0.274 0.000 2.692 330 D HA 0.155 4.795 4.640 0.001 0.000 0.303 330 D C 0.265 176.380 176.300 -0.308 0.000 1.278 330 D CA -0.406 53.484 54.000 -0.184 0.000 0.852 330 D CB 0.717 41.442 40.800 -0.125 0.000 1.375 330 D HN 0.170 nan 8.370 nan 0.000 0.453 331 E N -0.343 119.771 120.200 -0.143 0.000 2.106 331 E HA -0.120 4.231 4.350 0.001 0.000 0.192 331 E C 1.346 177.859 176.600 -0.143 0.000 0.984 331 E CA 0.978 57.318 56.400 -0.100 0.000 0.806 331 E CB 0.078 29.757 29.700 -0.034 0.000 0.750 331 E HN 0.480 nan 8.360 nan 0.000 0.458 332 E N 0.694 120.794 120.200 -0.166 0.000 2.106 332 E HA -0.168 4.182 4.350 0.001 0.000 0.192 332 E C 2.076 178.534 176.600 -0.237 0.000 0.984 332 E CA 0.740 57.047 56.400 -0.155 0.000 0.806 332 E CB -0.110 29.517 29.700 -0.121 0.000 0.750 332 E HN 0.419 nan 8.360 nan 0.000 0.458 333 Q N 0.320 119.840 119.800 -0.467 0.000 2.119 333 Q HA -0.176 4.165 4.340 0.001 0.000 0.201 333 Q C 2.114 177.742 176.000 -0.620 0.000 0.972 333 Q CA 1.332 56.678 55.803 -0.763 0.000 0.847 333 Q CB -0.035 27.837 28.738 -1.444 0.000 0.903 333 Q HN 0.140 nan 8.270 nan 0.000 0.433 334 E N 1.316 121.227 120.200 -0.481 0.000 2.047 334 E HA -0.174 4.177 4.350 0.001 0.000 0.191 334 E C 1.580 178.302 176.600 0.202 0.000 0.987 334 E CA 1.417 57.936 56.400 0.198 0.000 0.799 334 E CB 0.135 29.986 29.700 0.251 0.000 0.752 334 E HN 0.136 nan 8.360 nan 0.000 0.449 335 K N -0.098 120.333 120.400 0.052 0.000 2.032 335 K HA -0.108 4.213 4.320 0.001 0.000 0.209 335 K C 2.196 178.829 176.600 0.055 0.000 1.048 335 K CA 1.288 57.602 56.287 0.044 0.000 0.927 335 K CB -0.259 32.242 32.500 0.001 0.000 0.712 335 K HN 0.215 nan 8.250 nan 0.000 0.441 336 A N 1.154 124.002 122.820 0.047 0.000 1.930 336 A HA -0.178 4.143 4.320 0.001 0.000 0.217 336 A C 1.921 179.610 177.584 0.174 0.000 1.175 336 A CA 0.989 53.069 52.037 0.072 0.000 0.627 336 A CB -0.863 18.161 19.000 0.041 0.000 0.815 336 A HN 0.646 nan 8.150 nan 0.000 0.443 337 W N 0.747 122.102 121.300 0.090 0.000 2.381 337 W HA -0.163 4.497 4.660 0.001 0.000 0.301 337 W C 2.276 178.873 176.519 0.130 0.000 1.205 337 W CA 1.462 58.917 57.345 0.183 0.000 1.285 337 W CB -0.227 29.494 29.460 0.434 0.000 1.133 337 W HN 0.384 nan 8.180 nan 0.000 0.521 338 R N 1.239 121.757 120.500 0.030 0.000 2.096 338 R HA -0.273 4.068 4.340 0.001 0.000 0.240 338 R C 2.387 178.579 176.300 -0.179 0.000 1.139 338 R CA 2.497 58.531 56.100 -0.111 0.000 0.952 338 R CB -0.512 29.800 30.300 0.020 0.000 0.854 338 R HN 0.091 nan 8.270 nan 0.000 0.436 339 K N 0.117 120.457 120.400 -0.100 0.000 2.031 339 K HA -0.203 4.118 4.320 0.001 0.000 0.205 339 K C 2.197 178.716 176.600 -0.136 0.000 1.049 339 K CA 1.719 57.949 56.287 -0.095 0.000 0.939 339 K CB -0.104 32.372 32.500 -0.040 0.000 0.717 339 K HN 0.237 nan 8.250 nan 0.000 0.438 340 Q N -0.023 119.692 119.800 -0.142 0.000 2.119 340 Q HA -0.118 4.222 4.340 0.001 0.000 0.201 340 Q C 1.837 177.642 176.000 -0.325 0.000 0.972 340 Q CA 1.759 57.472 55.803 -0.149 0.000 0.847 340 Q CB 0.029 28.764 28.738 -0.004 0.000 0.903 340 Q HN 0.286 nan 8.270 nan 0.000 0.433 341 S N 0.181 115.502 115.700 -0.631 0.000 2.355 341 S HA -0.107 4.364 4.470 0.001 0.000 0.222 341 S C 1.817 176.206 174.600 -0.352 0.000 1.031 341 S CA 1.002 58.780 58.200 -0.704 0.000 0.993 341 S CB -0.197 62.427 63.200 -0.960 0.000 0.859 341 S HN 0.361 nan 8.310 nan 0.000 0.453 342 R N 0.913 121.243 120.500 -0.283 0.000 2.083 342 R HA -0.088 4.252 4.340 0.001 0.000 0.237 342 R C 2.637 178.855 176.300 -0.137 0.000 1.137 342 R CA 1.469 57.460 56.100 -0.182 0.000 0.951 342 R CB -0.243 29.967 30.300 -0.149 0.000 0.851 342 R HN 0.323 nan 8.270 nan 0.000 0.434 343 R N 1.187 121.612 120.500 -0.125 0.000 2.083 343 R HA -0.182 4.159 4.340 0.001 0.000 0.237 343 R C 1.863 178.123 176.300 -0.067 0.000 1.137 343 R CA 1.977 58.029 56.100 -0.081 0.000 0.951 343 R CB -0.130 30.132 30.300 -0.064 0.000 0.851 343 R HN 0.095 nan 8.270 nan 0.000 0.434 344 K N -0.042 120.306 120.400 -0.087 0.000 2.063 344 K HA -0.110 4.211 4.320 0.001 0.000 0.208 344 K C 2.050 178.629 176.600 -0.036 0.000 1.048 344 K CA 1.772 58.027 56.287 -0.055 0.000 0.928 344 K CB -0.081 32.382 32.500 -0.062 0.000 0.713 344 K HN 0.056 nan 8.250 nan 0.000 0.442 345 V N 0.935 120.812 119.914 -0.062 0.000 2.427 345 V HA -0.214 3.907 4.120 0.001 0.000 0.248 345 V C 2.201 178.302 176.094 0.012 0.000 1.051 345 V CA 1.324 63.606 62.300 -0.031 0.000 1.048 345 V CB -0.284 31.491 31.823 -0.080 0.000 0.666 345 V HN 0.348 nan 8.190 nan 0.000 0.456 346 M N -0.409 119.180 119.600 -0.020 0.000 2.254 346 M HA -0.091 4.390 4.480 0.001 0.000 0.265 346 M C 2.142 178.490 176.300 0.080 0.000 1.066 346 M CA 1.395 56.707 55.300 0.021 0.000 1.123 346 M CB -1.086 31.493 32.600 -0.034 0.000 1.388 346 M HN 0.538 nan 8.290 nan 0.000 0.425 347 E N 0.227 120.445 120.200 0.030 0.000 2.051 347 E HA -0.176 4.174 4.350 0.001 0.000 0.192 347 E C 1.937 178.549 176.600 0.020 0.000 0.991 347 E CA 1.546 57.957 56.400 0.018 0.000 0.799 347 E CB 0.061 29.759 29.700 -0.002 0.000 0.748 347 E HN 0.392 nan 8.360 nan 0.000 0.449 348 A N 0.579 123.420 122.820 0.035 0.000 1.902 348 A HA -0.176 4.145 4.320 0.001 0.000 0.217 348 A C 2.040 179.645 177.584 0.036 0.000 1.181 348 A CA 1.430 53.486 52.037 0.030 0.000 0.623 348 A CB -0.934 18.098 19.000 0.054 0.000 0.818 348 A HN 0.542 nan 8.150 nan 0.000 0.443 349 F N 0.798 120.709 119.950 -0.064 0.000 2.113 349 F HA -0.122 4.406 4.527 0.001 0.000 0.297 349 F C 2.186 177.886 175.800 -0.167 0.000 1.103 349 F CA 2.160 60.108 58.000 -0.087 0.000 1.248 349 F CB -0.307 38.663 39.000 -0.049 0.000 0.999 349 F HN 0.347 nan 8.300 nan 0.000 0.475 350 E N -0.166 120.026 120.200 -0.014 0.000 2.051 350 E HA -0.324 4.027 4.350 0.001 0.000 0.192 350 E C 2.221 178.683 176.600 -0.230 0.000 0.991 350 E CA 1.492 57.810 56.400 -0.136 0.000 0.799 350 E CB -0.415 29.285 29.700 0.001 0.000 0.748 350 E HN 0.602 nan 8.360 nan 0.000 0.449 351 Q N 0.616 120.317 119.800 -0.165 0.000 2.135 351 Q HA -0.195 4.146 4.340 0.001 0.000 0.204 351 Q C 2.081 177.931 176.000 -0.249 0.000 0.981 351 Q CA 1.536 57.241 55.803 -0.164 0.000 0.856 351 Q CB -0.121 28.555 28.738 -0.102 0.000 0.902 351 Q HN 0.239 nan 8.270 nan 0.000 0.425 352 A N 0.895 123.509 122.820 -0.343 0.000 1.898 352 A HA -0.167 4.154 4.320 0.001 0.000 0.216 352 A C 1.789 178.950 177.584 -0.704 0.000 1.181 352 A CA 1.407 53.178 52.037 -0.444 0.000 0.620 352 A CB -0.434 18.307 19.000 -0.432 0.000 0.819 352 A HN 0.532 nan 8.150 nan 0.000 0.442 353 E N -0.561 119.084 120.200 -0.924 0.000 2.204 353 E HA -0.186 4.165 4.350 0.001 0.000 0.194 353 E C 2.139 178.473 176.600 -0.442 0.000 0.989 353 E CA 1.192 57.080 56.400 -0.854 0.000 0.824 353 E CB -0.103 29.118 29.700 -0.797 0.000 0.756 353 E HN 0.803 nan 8.360 nan 0.000 0.477 354 R N 1.054 121.353 120.500 -0.335 0.000 2.254 354 R HA 0.119 4.459 4.340 0.001 0.000 0.195 354 R C 0.516 176.716 176.300 -0.168 0.000 0.957 354 R CA 0.022 55.996 56.100 -0.209 0.000 1.024 354 R CB 0.053 30.259 30.300 -0.158 0.000 0.952 354 R HN -0.172 nan 8.270 nan 0.000 0.484 355 K N 2.712 123.002 120.400 -0.184 0.000 2.355 355 K HA 0.168 4.489 4.320 0.001 0.000 0.270 355 K C -2.126 174.393 176.600 -0.135 0.000 1.003 355 K CA -1.720 54.486 56.287 -0.134 0.000 0.957 355 K CB 0.458 32.883 32.500 -0.124 0.000 0.939 355 K HN 0.072 nan 8.250 nan 0.000 0.482 356 P HA 0.079 nan 4.420 nan 0.000 0.274 356 P C -0.900 176.306 177.300 -0.157 0.000 1.256 356 P CA -0.344 62.689 63.100 -0.113 0.000 0.795 356 P CB 0.615 32.290 31.700 -0.041 0.000 1.038 357 K N 0.686 120.909 120.400 -0.294 0.000 2.102 357 K HA 0.428 4.749 4.320 0.001 0.000 0.244 357 K C -2.168 174.364 176.600 -0.113 0.000 1.021 357 K CA -2.130 53.952 56.287 -0.343 0.000 0.913 357 K CB -0.987 30.959 32.500 -0.925 0.000 1.062 357 K HN 0.310 nan 8.250 nan 0.000 0.485 358 P HA 0.025 nan 4.420 nan 0.000 0.274 358 P C -0.190 177.258 177.300 0.248 0.000 1.256 358 P CA -0.485 62.686 63.100 0.118 0.000 0.795 358 P CB 0.329 32.093 31.700 0.106 0.000 1.038 359 N N 1.617 120.427 118.700 0.184 0.000 2.411 359 N HA -0.031 4.709 4.740 0.001 0.000 0.261 359 N C -1.540 174.079 175.510 0.183 0.000 1.248 359 N CA -0.988 52.173 53.050 0.184 0.000 0.885 359 N CB -0.103 38.457 38.487 0.121 0.000 1.062 359 N HN 0.170 nan 8.380 nan 0.000 0.471 360 P HA -0.060 nan 4.420 nan 0.000 0.221 360 P C 0.542 177.911 177.300 0.116 0.000 1.145 360 P CA 1.150 64.282 63.100 0.054 0.000 0.795 360 P CB 0.159 31.809 31.700 -0.083 0.000 0.775 361 N N -0.592 118.207 118.700 0.164 0.000 2.258 361 N HA -0.139 4.602 4.740 0.001 0.000 0.187 361 N C 1.295 176.954 175.510 0.248 0.000 1.012 361 N CA 0.620 53.819 53.050 0.248 0.000 0.870 361 N CB -0.534 38.042 38.487 0.149 0.000 0.977 361 N HN 0.173 nan 8.380 nan 0.000 0.434 362 L N 0.927 122.235 121.223 0.143 0.000 2.551 362 L HA -0.019 4.321 4.340 0.001 0.000 0.228 362 L C 2.058 178.944 176.870 0.027 0.000 1.153 362 L CA 0.181 55.081 54.840 0.099 0.000 0.851 362 L CB -0.334 41.777 42.059 0.087 0.000 0.959 362 L HN 0.381 nan 8.230 nan 0.000 0.451 363 L N -1.094 120.089 121.223 -0.067 0.000 2.265 363 L HA -0.186 4.155 4.340 0.001 0.000 0.215 363 L C 1.841 178.454 176.870 -0.428 0.000 1.117 363 L CA 1.554 56.211 54.840 -0.305 0.000 0.782 363 L CB -0.100 41.657 42.059 -0.503 0.000 0.914 363 L HN 0.122 nan 8.230 nan 0.000 0.441 364 F N -0.079 119.883 119.950 0.019 0.000 2.717 364 F HA 0.153 4.681 4.527 0.001 0.000 0.295 364 F C 1.761 177.583 175.800 0.036 0.000 1.117 364 F CA 0.062 58.077 58.000 0.025 0.000 1.361 364 F CB -0.215 38.798 39.000 0.021 0.000 1.112 364 F HN 0.092 nan 8.300 nan 0.000 0.594 365 S N -0.449 115.363 115.700 0.187 0.000 2.617 365 S HA 0.252 4.723 4.470 0.001 0.000 0.269 365 S C 0.237 174.887 174.600 0.084 0.000 1.292 365 S CA -0.443 57.837 58.200 0.133 0.000 1.010 365 S CB 1.205 64.472 63.200 0.111 0.000 0.944 365 S HN 0.340 nan 8.310 nan 0.000 0.536 366 D N -0.767 119.681 120.400 0.080 0.000 3.028 366 D HA -0.144 4.496 4.640 0.001 0.000 0.207 366 D C 0.956 177.261 176.300 0.008 0.000 1.100 366 D CA 0.962 54.991 54.000 0.048 0.000 0.995 366 D CB -1.951 38.869 40.800 0.034 0.000 1.108 366 D HN 0.342 nan 8.370 nan 0.000 0.421 367 V N -0.721 119.199 119.914 0.010 0.000 2.261 367 V HA -0.176 3.945 4.120 0.001 0.000 0.246 367 V C 1.255 177.159 176.094 -0.316 0.000 1.047 367 V CA 1.776 64.006 62.300 -0.117 0.000 1.015 367 V CB -0.291 31.509 31.823 -0.038 0.000 0.642 367 V HN 0.220 nan 8.190 nan 0.000 0.446 368 Y N -1.348 118.976 120.300 0.040 0.000 2.631 368 Y HA 0.315 4.866 4.550 0.001 0.000 0.328 368 Y C 1.448 177.369 175.900 0.036 0.000 1.118 368 Y CA -0.509 57.612 58.100 0.034 0.000 1.206 368 Y CB 0.837 39.316 38.460 0.032 0.000 1.337 368 Y HN -0.142 nan 8.280 nan 0.000 0.515 369 Q N 0.489 120.407 119.800 0.196 0.000 2.002 369 Q HA -0.157 4.183 4.340 0.001 0.000 0.204 369 Q C 0.516 176.586 176.000 0.116 0.000 0.988 369 Q CA 1.617 57.492 55.803 0.120 0.000 0.843 369 Q CB -0.079 28.716 28.738 0.095 0.000 0.908 369 Q HN 0.741 nan 8.270 nan 0.000 0.420 370 E N 0.283 120.555 120.200 0.120 0.000 2.351 370 E HA 0.064 4.414 4.350 0.001 0.000 0.255 370 E C -0.631 176.038 176.600 0.116 0.000 1.188 370 E CA -0.265 56.187 56.400 0.087 0.000 0.940 370 E CB 0.613 30.341 29.700 0.047 0.000 1.094 370 E HN 0.291 nan 8.360 nan 0.000 0.474 371 M N 1.738 121.387 119.600 0.082 0.000 2.066 371 M HA 0.306 4.787 4.480 0.001 0.000 0.340 371 M C -2.386 173.938 176.300 0.040 0.000 1.053 371 M CA -2.042 53.315 55.300 0.096 0.000 0.983 371 M CB 1.393 34.043 32.600 0.083 0.000 1.520 371 M HN 0.230 nan 8.290 nan 0.000 0.428 372 P HA 0.054 nan 4.420 nan 0.000 0.267 372 P C 0.005 177.292 177.300 -0.021 0.000 1.200 372 P CA 0.112 63.182 63.100 -0.049 0.000 0.772 372 P CB 0.658 32.294 31.700 -0.107 0.000 0.855 373 A N 2.813 125.612 122.820 -0.035 0.000 1.948 373 A HA -0.251 4.069 4.320 0.001 0.000 0.220 373 A C 1.950 179.517 177.584 -0.029 0.000 1.177 373 A CA 1.471 53.490 52.037 -0.031 0.000 0.636 373 A CB -0.876 18.105 19.000 -0.032 0.000 0.815 373 A HN 0.541 nan 8.150 nan 0.000 0.449 374 Q N -1.242 118.545 119.800 -0.021 0.000 2.224 374 Q HA -0.090 4.250 4.340 0.001 0.000 0.203 374 Q C 2.000 178.003 176.000 0.004 0.000 0.970 374 Q CA 1.035 56.832 55.803 -0.010 0.000 0.865 374 Q CB -0.387 28.349 28.738 -0.002 0.000 0.922 374 Q HN 0.592 nan 8.270 nan 0.000 0.445 375 L N 0.660 121.899 121.223 0.026 0.000 2.109 375 L HA -0.066 4.275 4.340 0.001 0.000 0.207 375 L C 2.436 179.274 176.870 -0.053 0.000 1.086 375 L CA 1.530 56.408 54.840 0.064 0.000 0.760 375 L CB -0.404 41.749 42.059 0.157 0.000 0.910 375 L HN 0.022 nan 8.230 nan 0.000 0.437 376 R N -0.308 120.149 120.500 -0.071 0.000 2.105 376 R HA -0.231 4.110 4.340 0.001 0.000 0.239 376 R C 2.402 178.594 176.300 -0.180 0.000 1.135 376 R CA 1.803 57.816 56.100 -0.144 0.000 0.967 376 R CB -0.204 30.047 30.300 -0.082 0.000 0.861 376 R HN 0.344 nan 8.270 nan 0.000 0.442 377 K N 0.308 120.640 120.400 -0.114 0.000 2.063 377 K HA -0.226 4.095 4.320 0.001 0.000 0.208 377 K C 2.000 178.522 176.600 -0.129 0.000 1.048 377 K CA 1.922 58.151 56.287 -0.097 0.000 0.928 377 K CB 0.026 32.495 32.500 -0.052 0.000 0.713 377 K HN 0.334 nan 8.250 nan 0.000 0.442 378 Q N 0.112 119.830 119.800 -0.137 0.000 2.119 378 Q HA -0.214 4.127 4.340 0.001 0.000 0.201 378 Q C 2.247 178.014 176.000 -0.388 0.000 0.972 378 Q CA 1.617 57.345 55.803 -0.125 0.000 0.847 378 Q CB -0.049 28.728 28.738 0.064 0.000 0.903 378 Q HN 0.451 nan 8.270 nan 0.000 0.433 379 Q N 1.072 120.351 119.800 -0.868 0.000 2.050 379 Q HA -0.222 4.119 4.340 0.001 0.000 0.202 379 Q C 1.593 177.312 176.000 -0.468 0.000 0.980 379 Q CA 1.418 56.472 55.803 -1.249 0.000 0.840 379 Q CB 0.133 28.146 28.738 -1.207 0.000 0.898 379 Q HN 0.406 nan 8.270 nan 0.000 0.424 380 E N -0.147 119.875 120.200 -0.297 0.000 2.110 380 E HA -0.169 4.182 4.350 0.001 0.000 0.193 380 E C 2.041 178.582 176.600 -0.098 0.000 0.988 380 E CA 1.136 57.444 56.400 -0.153 0.000 0.804 380 E CB -0.108 29.526 29.700 -0.110 0.000 0.745 380 E HN 0.241 nan 8.360 nan 0.000 0.458 381 S N 0.686 116.327 115.700 -0.099 0.000 2.368 381 S HA -0.163 4.308 4.470 0.001 0.000 0.225 381 S C 1.982 176.579 174.600 -0.006 0.000 1.030 381 S CA 0.926 59.104 58.200 -0.036 0.000 0.999 381 S CB -0.133 63.048 63.200 -0.033 0.000 0.844 381 S HN 0.215 nan 8.310 nan 0.000 0.459 382 L N 1.821 123.024 121.223 -0.032 0.000 2.056 382 L HA 0.176 4.517 4.340 0.001 0.000 0.207 382 L C 2.506 179.388 176.870 0.021 0.000 1.078 382 L CA 2.052 56.898 54.840 0.009 0.000 0.749 382 L CB -1.301 40.812 42.059 0.089 0.000 0.901 382 L HN 0.328 nan 8.230 nan 0.000 0.433 383 A N -0.279 122.532 122.820 -0.015 0.000 1.877 383 A HA -0.220 4.101 4.320 0.001 0.000 0.216 383 A C 2.427 180.017 177.584 0.011 0.000 1.186 383 A CA 1.824 53.854 52.037 -0.012 0.000 0.620 383 A CB -0.566 18.414 19.000 -0.034 0.000 0.822 383 A HN 0.506 nan 8.150 nan 0.000 0.443 384 R N -1.764 118.750 120.500 0.024 0.000 2.081 384 R HA -0.173 4.168 4.340 0.001 0.000 0.235 384 R C 2.249 178.607 176.300 0.096 0.000 1.131 384 R CA 1.718 57.843 56.100 0.042 0.000 0.960 384 R CB -0.550 29.777 30.300 0.046 0.000 0.856 384 R HN 0.840 nan 8.270 nan 0.000 0.436 385 H N 0.778 119.867 119.070 0.032 0.000 2.389 385 H HA -0.003 4.554 4.556 0.001 0.000 0.299 385 H C 1.910 177.300 175.328 0.103 0.000 1.081 385 H CA 1.372 57.491 56.048 0.117 0.000 1.345 385 H CB -0.036 29.756 29.762 0.049 0.000 1.393 385 H HN 0.053 nan 8.280 nan 0.000 0.520 386 L N 0.015 121.273 121.223 0.058 0.000 2.141 386 L HA -0.146 4.194 4.340 0.001 0.000 0.209 386 L C 2.533 179.376 176.870 -0.045 0.000 1.094 386 L CA 1.004 55.814 54.840 -0.051 0.000 0.763 386 L CB -0.431 41.575 42.059 -0.089 0.000 0.908 386 L HN 0.433 nan 8.230 nan 0.000 0.437 387 Q N -0.456 119.321 119.800 -0.039 0.000 2.096 387 Q HA -0.196 4.145 4.340 0.001 0.000 0.204 387 Q C 2.127 178.059 176.000 -0.113 0.000 0.982 387 Q CA 2.200 57.968 55.803 -0.058 0.000 0.850 387 Q CB -0.141 28.571 28.738 -0.044 0.000 0.901 387 Q HN 0.500 nan 8.270 nan 0.000 0.422 388 T N -0.877 113.573 114.554 -0.174 0.000 2.901 388 T HA -0.048 4.303 4.350 0.001 0.000 0.252 388 T C 0.717 175.121 174.700 -0.493 0.000 1.035 388 T CA 0.895 62.765 62.100 -0.384 0.000 1.142 388 T CB -0.048 68.493 68.868 -0.545 0.000 0.869 388 T HN 0.270 nan 8.240 nan 0.000 0.442 389 Y N 0.622 120.819 120.300 -0.172 0.000 2.555 389 Y HA 0.434 4.984 4.550 0.001 0.000 0.259 389 Y C 2.168 178.115 175.900 0.079 0.000 1.179 389 Y CA -0.927 57.139 58.100 -0.057 0.000 1.230 389 Y CB -0.210 38.167 38.460 -0.137 0.000 1.146 389 Y HN 0.207 nan 8.280 nan 0.000 0.526 390 G N 1.021 109.883 108.800 0.104 0.000 2.462 390 G HA2 -0.321 3.639 3.960 0.001 0.000 0.220 390 G HA3 -0.321 3.639 3.960 0.001 0.000 0.220 390 G C 1.530 176.505 174.900 0.124 0.000 1.121 390 G CA 1.251 46.441 45.100 0.150 0.000 0.758 390 G HN 0.635 nan 8.290 nan 0.000 0.559 391 E N 0.056 120.214 120.200 -0.071 0.000 2.209 391 E HA -0.222 4.128 4.350 0.001 0.000 0.196 391 E C 1.382 177.860 176.600 -0.204 0.000 0.993 391 E CA 1.120 57.410 56.400 -0.182 0.000 0.819 391 E CB -0.500 29.015 29.700 -0.309 0.000 0.745 391 E HN 0.528 nan 8.360 nan 0.000 0.477 392 H N -0.846 118.265 119.070 0.068 0.000 2.533 392 H HA 0.168 4.725 4.556 0.001 0.000 0.271 392 H C -0.474 174.585 175.328 -0.449 0.000 1.000 392 H CA 0.339 56.289 56.048 -0.162 0.000 1.149 392 H CB -0.305 29.327 29.762 -0.216 0.000 1.375 392 H HN 0.215 nan 8.280 nan 0.000 0.582 393 Y N 0.558 120.905 120.300 0.078 0.000 2.536 393 Y HA 0.296 4.846 4.550 0.001 0.000 0.347 393 Y C -1.856 174.046 175.900 0.004 0.000 1.000 393 Y CA -2.946 55.179 58.100 0.042 0.000 1.051 393 Y CB 1.536 40.012 38.460 0.025 0.000 1.259 393 Y HN -0.109 nan 8.280 nan 0.000 0.468 394 P HA 0.128 nan 4.420 nan 0.000 0.225 394 P C 0.427 177.829 177.300 0.171 0.000 1.768 394 P CA 0.419 63.583 63.100 0.107 0.000 0.943 394 P CB -0.233 31.628 31.700 0.268 0.000 1.936 395 L N -0.381 120.907 121.223 0.107 0.000 2.275 395 L HA -0.113 4.228 4.340 0.001 0.000 0.215 395 L C 1.606 178.582 176.870 0.176 0.000 1.119 395 L CA 1.161 56.076 54.840 0.126 0.000 0.790 395 L CB -0.467 41.634 42.059 0.069 0.000 0.919 395 L HN 0.062 nan 8.230 nan 0.000 0.443 396 D N -1.176 119.270 120.400 0.077 0.000 2.347 396 D HA -0.100 4.541 4.640 0.001 0.000 0.215 396 D C 1.807 178.208 176.300 0.169 0.000 0.976 396 D CA 0.972 55.009 54.000 0.062 0.000 0.884 396 D CB 0.034 40.811 40.800 -0.039 0.000 0.915 396 D HN 0.470 nan 8.370 nan 0.000 0.526 397 H N -1.889 117.302 119.070 0.201 0.000 2.562 397 H HA 0.124 4.680 4.556 0.001 0.000 0.267 397 H C -0.026 175.260 175.328 -0.070 0.000 0.959 397 H CA -0.252 55.833 56.048 0.062 0.000 1.204 397 H CB 0.512 30.311 29.762 0.062 0.000 1.430 397 H HN -0.023 nan 8.280 nan 0.000 0.545 398 F N 0.986 121.026 119.950 0.151 0.000 2.458 398 F HA 0.144 4.672 4.527 0.001 0.000 0.330 398 F C 0.379 176.220 175.800 0.069 0.000 1.082 398 F CA -1.473 56.587 58.000 0.100 0.000 0.995 398 F CB 1.004 40.060 39.000 0.093 0.000 1.170 398 F HN -0.049 nan 8.300 nan 0.000 0.478 399 D N 2.425 122.946 120.400 0.201 0.000 2.449 399 D HA 0.165 4.806 4.640 0.001 0.000 0.236 399 D C -0.113 176.268 176.300 0.134 0.000 1.149 399 D CA 0.663 54.740 54.000 0.128 0.000 0.878 399 D CB 0.486 41.340 40.800 0.090 0.000 1.198 399 D HN 0.528 nan 8.370 nan 0.000 0.446 400 K N 0.000 120.454 120.400 0.091 0.000 2.780 400 K HA 0.000 4.321 4.320 0.001 0.000 0.191 400 K CA 0.000 56.329 56.287 0.070 0.000 0.838 400 K CB 0.000 32.535 32.500 0.059 0.000 1.064 400 K HN 0.000 nan 8.250 nan 0.000 0.543