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 1u5b_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 YRIGHHSTSD DSSAYRXXXX DATA SEQUENCE VNYWDKQDHP 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 0.000 176.513 176.600 -0.145 0.000 0.988 6 K CA 0.000 56.282 56.287 -0.009 0.000 0.838 6 K CB 0.000 32.473 32.500 -0.044 0.000 1.064 7 P HA 0.161 nan 4.420 nan 0.000 0.266 7 P C -0.156 176.951 177.300 -0.322 0.000 1.195 7 P CA -0.061 62.658 63.100 -0.635 0.000 0.768 7 P CB 0.840 32.117 31.700 -0.705 0.000 0.838 8 Q N 1.007 120.553 119.800 -0.424 0.000 2.219 8 Q HA 0.186 4.526 4.340 0.001 0.000 0.209 8 Q C -0.100 175.727 176.000 -0.289 0.000 0.854 8 Q CA -0.111 55.503 55.803 -0.315 0.000 0.960 8 Q CB 0.022 28.590 28.738 -0.282 0.000 1.116 8 Q HN 0.466 nan 8.270 nan 0.000 0.500 9 F N 2.935 122.852 119.950 -0.056 0.000 2.529 9 F HA 0.070 4.598 4.527 0.001 0.000 0.365 9 F C -0.763 175.009 175.800 -0.046 0.000 1.102 9 F CA -1.428 56.549 58.000 -0.039 0.000 1.271 9 F CB 0.081 39.057 39.000 -0.040 0.000 1.120 9 F HN -0.015 nan 8.300 nan 0.000 0.579 10 P HA -0.042 nan 4.420 nan 0.000 0.223 10 P C 1.511 178.843 177.300 0.052 0.000 1.151 10 P CA 1.091 64.228 63.100 0.062 0.000 0.787 10 P CB 0.035 31.762 31.700 0.045 0.000 0.788 11 G N -0.599 108.243 108.800 0.071 0.000 2.572 11 G HA2 0.282 4.243 3.960 0.001 0.000 0.216 11 G HA3 0.282 4.243 3.960 0.001 0.000 0.216 11 G C 0.551 175.453 174.900 0.003 0.000 1.133 11 G CA 0.663 45.776 45.100 0.022 0.000 0.791 11 G HN 0.617 nan 8.290 nan 0.000 0.538 12 A N -1.089 121.741 122.820 0.017 0.000 2.606 12 A HA 0.713 5.033 4.320 0.001 0.000 0.293 12 A C -0.810 176.768 177.584 -0.010 0.000 1.082 12 A CA -0.354 51.677 52.037 -0.010 0.000 0.685 12 A CB 1.282 20.263 19.000 -0.032 0.000 1.284 12 A HN 0.298 nan 8.150 nan 0.000 0.408 13 S N -0.064 115.619 115.700 -0.029 0.000 2.498 13 S HA 0.748 5.218 4.470 0.001 0.000 0.324 13 S C -0.412 174.155 174.600 -0.054 0.000 1.071 13 S CA 0.363 58.539 58.200 -0.040 0.000 1.113 13 S CB 0.251 63.430 63.200 -0.035 0.000 0.976 13 S HN 2.240 nan 8.310 nan 0.000 0.462 14 A N 4.237 127.010 122.820 -0.079 0.000 2.599 14 A HA 0.671 4.991 4.320 0.001 0.000 0.294 14 A C -1.125 176.368 177.584 -0.151 0.000 1.055 14 A CA -0.849 51.131 52.037 -0.094 0.000 0.683 14 A CB 0.952 19.900 19.000 -0.088 0.000 1.278 14 A HN 0.612 nan 8.150 nan 0.000 0.412 15 E N 0.251 120.381 120.200 -0.118 0.000 2.312 15 E HA 0.529 4.880 4.350 0.001 0.000 0.259 15 E C -0.865 175.647 176.600 -0.146 0.000 1.122 15 E CA -0.212 56.112 56.400 -0.126 0.000 0.922 15 E CB 0.519 30.202 29.700 -0.028 0.000 1.109 15 E HN 0.439 nan 8.360 nan 0.000 0.442 16 F N 0.682 120.648 119.950 0.026 0.000 2.444 16 F HA 0.296 4.824 4.527 0.001 0.000 0.331 16 F C 0.791 176.593 175.800 0.005 0.000 1.167 16 F CA -0.062 57.953 58.000 0.025 0.000 1.262 16 F CB 0.395 39.412 39.000 0.029 0.000 1.196 16 F HN 0.199 nan 8.300 nan 0.000 0.583 17 I N 1.370 122.082 120.570 0.237 0.000 2.686 17 I HA 0.245 4.415 4.170 0.001 0.000 0.295 17 I C -0.757 175.403 176.117 0.071 0.000 1.114 17 I CA -0.590 60.775 61.300 0.109 0.000 1.038 17 I CB 1.984 40.015 38.000 0.051 0.000 1.238 17 I HN 0.700 nan 8.210 nan 0.000 0.420 18 D N 4.740 125.160 120.400 0.034 0.000 2.431 18 D HA 0.174 4.814 4.640 0.001 0.000 0.213 18 D C -0.496 175.800 176.300 -0.006 0.000 1.130 18 D CA -0.083 53.919 54.000 0.003 0.000 0.834 18 D CB 0.263 41.059 40.800 -0.008 0.000 0.985 18 D HN 0.298 nan 8.370 nan 0.000 0.504 19 K N 0.497 120.895 120.400 -0.004 0.000 2.316 19 K HA 0.424 4.744 4.320 0.001 0.000 0.251 19 K C -0.746 175.838 176.600 -0.026 0.000 0.934 19 K CA -0.923 55.359 56.287 -0.009 0.000 0.802 19 K CB 2.978 35.477 32.500 -0.000 0.000 1.171 19 K HN -0.009 nan 8.250 nan 0.000 0.426 20 L N 2.824 124.028 121.223 -0.031 0.000 2.369 20 L HA 0.183 4.524 4.340 0.001 0.000 0.279 20 L C -0.911 175.929 176.870 -0.049 0.000 1.108 20 L CA 0.452 55.250 54.840 -0.071 0.000 0.852 20 L CB 0.194 42.225 42.059 -0.048 0.000 1.169 20 L HN 0.679 nan 8.230 nan 0.000 0.452 21 E N 4.895 125.033 120.200 -0.103 0.000 2.317 21 E HA 0.238 4.588 4.350 0.001 0.000 0.270 21 E C -1.484 175.070 176.600 -0.076 0.000 0.899 21 E CA -0.525 55.860 56.400 -0.025 0.000 0.814 21 E CB 1.540 31.240 29.700 0.001 0.000 1.296 21 E HN 0.388 nan 8.360 nan 0.000 0.404 22 F N 2.938 122.886 119.950 -0.003 0.000 2.443 22 F HA 0.169 4.696 4.527 0.001 0.000 0.353 22 F C 0.790 176.586 175.800 -0.007 0.000 1.101 22 F CA -0.493 57.503 58.000 -0.007 0.000 1.226 22 F CB 0.538 39.533 39.000 -0.008 0.000 1.140 22 F HN 0.296 nan 8.300 nan 0.000 0.557 23 I N 3.462 124.129 120.570 0.162 0.000 2.517 23 I HA 0.022 4.192 4.170 0.001 0.000 0.285 23 I C 0.112 176.292 176.117 0.106 0.000 1.106 23 I CA 0.040 61.398 61.300 0.096 0.000 1.402 23 I CB 0.317 38.345 38.000 0.047 0.000 1.399 23 I HN 0.619 nan 8.210 nan 0.000 0.535 24 Q N 7.499 127.342 119.800 0.073 0.000 2.278 24 Q HA 0.437 4.778 4.340 0.001 0.000 0.257 24 Q C -2.251 173.769 176.000 0.033 0.000 0.928 24 Q CA -1.521 54.312 55.803 0.050 0.000 0.932 24 Q CB 1.302 30.065 28.738 0.042 0.000 1.221 24 Q HN 0.407 nan 8.270 nan 0.000 0.434 25 P HA 0.080 nan 4.420 nan 0.000 0.271 25 P C -1.124 176.189 177.300 0.021 0.000 1.216 25 P CA -0.254 62.858 63.100 0.020 0.000 0.776 25 P CB 0.551 32.262 31.700 0.019 0.000 0.881 26 N N 2.565 121.277 118.700 0.020 0.000 2.609 26 N HA 0.127 4.868 4.740 0.001 0.000 0.234 26 N C 0.321 175.846 175.510 0.026 0.000 1.001 26 N CA -0.071 52.992 53.050 0.022 0.000 0.926 26 N CB 0.822 39.321 38.487 0.020 0.000 1.130 26 N HN -0.004 nan 8.380 nan 0.000 0.510 27 V N 3.613 123.545 119.914 0.031 0.000 2.922 27 V HA 0.032 4.153 4.120 0.001 0.000 0.242 27 V C 2.295 178.415 176.094 0.043 0.000 1.094 27 V CA 0.353 62.678 62.300 0.042 0.000 1.106 27 V CB -0.013 31.841 31.823 0.052 0.000 0.799 27 V HN 0.589 nan 8.190 nan 0.000 0.474 28 I N -0.018 120.573 120.570 0.035 0.000 2.286 28 I HA -0.113 4.058 4.170 0.001 0.000 0.248 28 I C 1.282 177.419 176.117 0.034 0.000 1.115 28 I CA 1.562 62.882 61.300 0.033 0.000 1.392 28 I CB -0.434 37.581 38.000 0.025 0.000 1.065 28 I HN 0.281 nan 8.210 nan 0.000 0.418 29 S N 0.820 116.538 115.700 0.032 0.000 2.269 29 S HA 0.565 5.036 4.470 0.001 0.000 0.194 29 S C 0.317 174.936 174.600 0.032 0.000 1.547 29 S CA -0.524 57.695 58.200 0.032 0.000 1.186 29 S CB 0.096 63.312 63.200 0.028 0.000 1.069 29 S HN 0.375 nan 8.310 nan 0.000 0.473 30 G N 2.123 110.946 108.800 0.037 0.000 2.508 30 G HA2 0.478 4.438 3.960 0.001 0.000 0.278 30 G HA3 0.478 4.438 3.960 0.001 0.000 0.278 30 G C -0.028 174.890 174.900 0.031 0.000 1.389 30 G CA -0.872 44.247 45.100 0.033 0.000 1.050 30 G HN 0.665 nan 8.290 nan 0.000 0.522 31 I N 2.821 123.406 120.570 0.025 0.000 2.742 31 I HA 0.050 4.221 4.170 0.001 0.000 0.287 31 I C -1.376 174.765 176.117 0.040 0.000 1.186 31 I CA -0.921 60.393 61.300 0.024 0.000 1.417 31 I CB 0.688 38.696 38.000 0.012 0.000 1.377 31 I HN 0.247 nan 8.210 nan 0.000 0.556 32 P HA 0.126 nan 4.420 nan 0.000 0.270 32 P C -0.542 176.810 177.300 0.085 0.000 1.223 32 P CA -0.044 63.095 63.100 0.066 0.000 0.785 32 P CB 0.736 32.477 31.700 0.068 0.000 0.923 33 I N 2.077 122.705 120.570 0.098 0.000 2.301 33 I HA 0.105 4.276 4.170 0.001 0.000 0.292 33 I C 0.503 176.715 176.117 0.158 0.000 1.046 33 I CA -0.818 60.551 61.300 0.115 0.000 1.282 33 I CB -0.019 38.040 38.000 0.098 0.000 1.409 33 I HN 0.293 nan 8.210 nan 0.000 0.484 34 Y N 8.234 128.557 120.300 0.038 0.000 2.442 34 Y HA 0.327 4.877 4.550 0.001 0.000 0.330 34 Y C 0.014 175.948 175.900 0.057 0.000 1.129 34 Y CA -0.245 57.881 58.100 0.043 0.000 1.365 34 Y CB 0.317 38.799 38.460 0.037 0.000 1.233 34 Y HN 0.517 nan 8.280 nan 0.000 0.529 35 R N 4.914 125.148 120.500 -0.443 0.000 2.564 35 R HA 0.504 4.844 4.340 0.001 0.000 0.284 35 R C -1.275 174.773 176.300 -0.420 0.000 1.031 35 R CA -0.517 55.365 56.100 -0.362 0.000 0.904 35 R CB 1.544 31.780 30.300 -0.106 0.000 1.199 35 R HN 0.682 nan 8.270 nan 0.000 0.443 36 V N 3.976 123.690 119.914 -0.332 0.000 2.788 36 V HA 0.169 4.289 4.120 0.001 0.000 0.241 36 V C 0.672 176.742 176.094 -0.040 0.000 1.083 36 V CA 0.793 62.988 62.300 -0.174 0.000 1.103 36 V CB 0.211 31.982 31.823 -0.086 0.000 0.800 36 V HN 0.730 nan 8.190 nan 0.000 0.476 37 M N 0.617 120.218 119.600 0.003 0.000 2.464 37 M HA 0.669 5.150 4.480 0.001 0.000 0.308 37 M C -1.003 175.316 176.300 0.031 0.000 1.127 37 M CA -0.903 54.427 55.300 0.049 0.000 0.913 37 M CB 1.934 34.612 32.600 0.130 0.000 1.689 37 M HN 0.167 nan 8.290 nan 0.000 0.445 38 D N 1.809 122.230 120.400 0.034 0.000 2.414 38 D HA 0.230 4.870 4.640 0.001 0.000 0.259 38 D C 0.431 176.746 176.300 0.025 0.000 1.269 38 D CA -0.391 53.621 54.000 0.021 0.000 1.028 38 D CB 0.662 41.466 40.800 0.007 0.000 1.093 38 D HN 0.761 nan 8.370 nan 0.000 0.545 39 R N -1.521 118.981 120.500 0.004 0.000 2.285 39 R HA -0.032 4.309 4.340 0.001 0.000 0.213 39 R C 1.107 177.383 176.300 -0.040 0.000 1.068 39 R CA 0.792 56.893 56.100 0.002 0.000 1.004 39 R CB -0.034 30.250 30.300 -0.027 0.000 0.873 39 R HN 0.328 nan 8.270 nan 0.000 0.467 40 Q N -0.826 118.922 119.800 -0.087 0.000 2.320 40 Q HA 0.189 4.529 4.340 0.001 0.000 0.201 40 Q C 0.700 176.663 176.000 -0.061 0.000 0.910 40 Q CA 0.527 56.202 55.803 -0.214 0.000 0.946 40 Q CB 0.845 29.480 28.738 -0.170 0.000 1.062 40 Q HN 0.412 nan 8.270 nan 0.000 0.503 41 G N 0.446 109.293 108.800 0.078 0.000 2.160 41 G HA2 -0.247 3.714 3.960 0.001 0.000 0.251 41 G HA3 -0.247 3.714 3.960 0.001 0.000 0.251 41 G C -0.205 174.826 174.900 0.219 0.000 1.008 41 G CA 0.016 45.239 45.100 0.207 0.000 0.724 41 G HN 0.197 nan 8.290 nan 0.000 0.514 42 Q N 0.058 119.925 119.800 0.112 0.000 2.241 42 Q HA 0.475 4.815 4.340 0.001 0.000 0.254 42 Q C 0.922 176.977 176.000 0.091 0.000 0.917 42 Q CA -0.799 55.057 55.803 0.090 0.000 0.919 42 Q CB 1.361 30.115 28.738 0.025 0.000 1.237 42 Q HN 0.360 nan 8.270 nan 0.000 0.434 43 I N 3.575 124.199 120.570 0.090 0.000 2.598 43 I HA -0.054 4.117 4.170 0.001 0.000 0.284 43 I C 1.520 177.648 176.117 0.018 0.000 1.140 43 I CA 0.366 61.689 61.300 0.038 0.000 1.420 43 I CB 0.068 38.067 38.000 -0.002 0.000 1.387 43 I HN 0.660 nan 8.210 nan 0.000 0.553 44 I N 4.537 125.112 120.570 0.009 0.000 2.703 44 I HA -0.058 4.112 4.170 0.001 0.000 0.259 44 I C 0.720 176.847 176.117 0.018 0.000 1.151 44 I CA 0.779 62.086 61.300 0.012 0.000 1.470 44 I CB -0.006 37.999 38.000 0.008 0.000 1.112 44 I HN 0.590 nan 8.210 nan 0.000 0.437 45 N N 0.207 118.918 118.700 0.018 0.000 2.577 45 N HA 0.224 4.964 4.740 0.001 0.000 0.275 45 N C -2.201 173.325 175.510 0.027 0.000 1.091 45 N CA -1.933 51.137 53.050 0.032 0.000 0.843 45 N CB 1.615 40.135 38.487 0.054 0.000 1.295 45 N HN -0.261 nan 8.380 nan 0.000 0.530 46 P HA -0.141 nan 4.420 nan 0.000 0.217 46 P C 1.089 178.426 177.300 0.061 0.000 1.148 46 P CA 1.247 64.372 63.100 0.043 0.000 0.828 46 P CB 0.255 31.994 31.700 0.064 0.000 0.783 47 S N -1.309 114.428 115.700 0.061 0.000 2.515 47 S HA -0.072 4.398 4.470 0.001 0.000 0.231 47 S C 1.520 176.163 174.600 0.072 0.000 0.987 47 S CA 0.801 59.042 58.200 0.069 0.000 0.936 47 S CB -0.703 62.533 63.200 0.059 0.000 0.766 47 S HN 0.103 nan 8.310 nan 0.000 0.528 48 E N 1.128 121.368 120.200 0.066 0.000 2.476 48 E HA 0.159 4.510 4.350 0.001 0.000 0.199 48 E C -0.307 176.304 176.600 0.020 0.000 1.021 48 E CA -0.028 56.428 56.400 0.094 0.000 0.907 48 E CB -0.151 29.647 29.700 0.163 0.000 0.974 48 E HN 0.534 nan 8.360 nan 0.000 0.489 49 D N 2.529 122.883 120.400 -0.078 0.000 2.401 49 D HA -0.008 4.633 4.640 0.001 0.000 0.254 49 D C -1.438 174.694 176.300 -0.280 0.000 1.192 49 D CA -1.664 52.147 54.000 -0.315 0.000 0.885 49 D CB 1.326 41.783 40.800 -0.571 0.000 1.147 49 D HN -0.078 nan 8.370 nan 0.000 0.478 50 P HA -0.063 nan 4.420 nan 0.000 0.241 50 P C -0.267 176.981 177.300 -0.086 0.000 1.191 50 P CA 0.132 63.175 63.100 -0.094 0.000 0.771 50 P CB 0.003 31.688 31.700 -0.025 0.000 0.929 51 H N -0.514 118.447 119.070 -0.180 0.000 2.506 51 H HA -0.133 4.424 4.556 0.001 0.000 0.323 51 H C 0.190 175.500 175.328 -0.031 0.000 1.076 51 H CA 0.209 56.207 56.048 -0.084 0.000 1.108 51 H CB -2.085 27.669 29.762 -0.013 0.000 1.569 51 H HN 0.290 nan 8.280 nan 0.000 0.399 52 L N 2.032 123.230 121.223 -0.042 0.000 2.461 52 L HA 0.126 4.467 4.340 0.001 0.000 0.272 52 L C -1.040 175.930 176.870 0.167 0.000 1.197 52 L CA -1.551 53.298 54.840 0.015 0.000 0.836 52 L CB 0.125 42.143 42.059 -0.070 0.000 1.105 52 L HN 0.123 nan 8.230 nan 0.000 0.477 53 P HA 0.016 nan 4.420 nan 0.000 0.272 53 P C 0.111 177.364 177.300 -0.078 0.000 1.223 53 P CA -0.440 62.693 63.100 0.055 0.000 0.784 53 P CB 0.889 32.593 31.700 0.006 0.000 0.923 54 K N 1.545 121.669 120.400 -0.460 0.000 2.044 54 K HA -0.238 4.082 4.320 0.001 0.000 0.210 54 K C 1.841 178.178 176.600 -0.439 0.000 1.049 54 K CA 1.970 57.636 56.287 -1.034 0.000 0.927 54 K CB -0.122 31.426 32.500 -1.586 0.000 0.713 54 K HN 0.498 nan 8.250 nan 0.000 0.443 55 E N 0.369 120.402 120.200 -0.278 0.000 2.150 55 E HA -0.202 4.149 4.350 0.001 0.000 0.193 55 E C 1.919 178.470 176.600 -0.083 0.000 0.985 55 E CA 1.110 57.413 56.400 -0.161 0.000 0.814 55 E CB 0.143 29.772 29.700 -0.118 0.000 0.752 55 E HN 0.225 nan 8.360 nan 0.000 0.466 56 K N -0.187 120.190 120.400 -0.037 0.000 2.116 56 K HA -0.050 4.271 4.320 0.001 0.000 0.203 56 K C 1.949 178.594 176.600 0.075 0.000 1.052 56 K CA 0.849 57.159 56.287 0.039 0.000 0.952 56 K CB 0.277 32.813 32.500 0.060 0.000 0.729 56 K HN 0.007 nan 8.250 nan 0.000 0.446 57 V N 1.751 121.721 119.914 0.093 0.000 2.427 57 V HA -0.229 3.892 4.120 0.001 0.000 0.248 57 V C 2.229 178.376 176.094 0.088 0.000 1.051 57 V CA 1.410 63.818 62.300 0.180 0.000 1.048 57 V CB -0.354 31.734 31.823 0.442 0.000 0.666 57 V HN 0.315 nan 8.190 nan 0.000 0.456 58 L N -0.169 121.049 121.223 -0.009 0.000 2.093 58 L HA -0.187 4.154 4.340 0.001 0.000 0.208 58 L C 2.602 179.399 176.870 -0.122 0.000 1.085 58 L CA 1.727 56.495 54.840 -0.119 0.000 0.755 58 L CB -0.521 41.441 42.059 -0.162 0.000 0.904 58 L HN 0.328 nan 8.230 nan 0.000 0.435 59 K N 0.640 121.001 120.400 -0.065 0.000 2.057 59 K HA -0.182 4.139 4.320 0.001 0.000 0.207 59 K C 2.127 178.766 176.600 0.065 0.000 1.049 59 K CA 1.194 57.453 56.287 -0.048 0.000 0.931 59 K CB -0.062 32.401 32.500 -0.062 0.000 0.714 59 K HN 0.206 nan 8.250 nan 0.000 0.440 60 L N -0.153 121.162 121.223 0.153 0.000 1.990 60 L HA -0.257 4.083 4.340 0.001 0.000 0.213 60 L C 2.564 179.478 176.870 0.074 0.000 1.072 60 L CA 1.797 56.730 54.840 0.155 0.000 0.755 60 L CB -0.877 41.223 42.059 0.068 0.000 0.889 60 L HN 0.266 nan 8.230 nan 0.000 0.432 61 Y N 0.961 121.192 120.300 -0.116 0.000 2.145 61 Y HA -0.247 4.304 4.550 0.001 0.000 0.286 61 Y C 2.615 178.418 175.900 -0.162 0.000 1.145 61 Y CA 1.638 59.623 58.100 -0.190 0.000 1.148 61 Y CB -0.136 38.092 38.460 -0.387 0.000 0.981 61 Y HN 0.006 nan 8.280 nan 0.000 0.507 62 K N -0.676 119.564 120.400 -0.266 0.000 2.148 62 K HA -0.106 4.215 4.320 0.001 0.000 0.204 62 K C 2.257 178.888 176.600 0.052 0.000 1.050 62 K CA 1.298 57.407 56.287 -0.296 0.000 0.942 62 K CB -0.162 31.938 32.500 -0.666 0.000 0.724 62 K HN 0.187 nan 8.250 nan 0.000 0.446 63 S N 1.315 117.032 115.700 0.029 0.000 2.356 63 S HA -0.144 4.327 4.470 0.001 0.000 0.223 63 S C 1.934 176.582 174.600 0.079 0.000 1.032 63 S CA 1.450 59.714 58.200 0.107 0.000 1.005 63 S CB -0.136 63.174 63.200 0.183 0.000 0.867 63 S HN 0.235 nan 8.310 nan 0.000 0.449 64 M N 1.200 120.804 119.600 0.006 0.000 2.132 64 M HA -0.102 4.379 4.480 0.001 0.000 0.263 64 M C 2.563 178.844 176.300 -0.033 0.000 1.065 64 M CA 1.688 56.976 55.300 -0.020 0.000 1.122 64 M CB -0.979 31.586 32.600 -0.058 0.000 1.365 64 M HN 0.495 nan 8.290 nan 0.000 0.411 65 T N -0.695 113.795 114.554 -0.107 0.000 2.857 65 T HA -0.091 4.260 4.350 0.001 0.000 0.266 65 T C 1.699 176.427 174.700 0.047 0.000 1.048 65 T CA 0.824 62.901 62.100 -0.039 0.000 1.139 65 T CB -0.537 68.303 68.868 -0.046 0.000 0.874 65 T HN 0.214 nan 8.240 nan 0.000 0.455 66 L N 0.801 122.111 121.223 0.146 0.000 2.046 66 L HA 0.176 4.517 4.340 0.001 0.000 0.208 66 L C 2.313 179.188 176.870 0.009 0.000 1.077 66 L CA 1.361 56.245 54.840 0.073 0.000 0.747 66 L CB -1.172 41.005 42.059 0.197 0.000 0.896 66 L HN 0.307 nan 8.230 nan 0.000 0.432 67 L N -0.084 121.152 121.223 0.022 0.000 2.046 67 L HA -0.245 4.096 4.340 0.001 0.000 0.208 67 L C 2.347 179.238 176.870 0.035 0.000 1.077 67 L CA 1.981 56.814 54.840 -0.012 0.000 0.747 67 L CB -1.094 40.976 42.059 0.019 0.000 0.896 67 L HN 0.509 nan 8.230 nan 0.000 0.432 68 N N -1.305 117.436 118.700 0.069 0.000 2.104 68 N HA -0.205 4.535 4.740 0.001 0.000 0.190 68 N C 1.579 177.146 175.510 0.094 0.000 1.024 68 N CA 2.038 55.170 53.050 0.136 0.000 0.853 68 N CB 0.005 38.549 38.487 0.095 0.000 1.008 68 N HN 0.455 nan 8.380 nan 0.000 0.424 69 T N 1.431 115.988 114.554 0.004 0.000 2.684 69 T HA -0.156 4.195 4.350 0.001 0.000 0.267 69 T C 1.942 176.622 174.700 -0.034 0.000 1.036 69 T CA 1.282 63.355 62.100 -0.044 0.000 1.148 69 T CB -0.163 68.634 68.868 -0.118 0.000 0.863 69 T HN 0.295 nan 8.240 nan 0.000 0.436 70 M N 0.781 120.359 119.600 -0.036 0.000 2.132 70 M HA -0.135 4.346 4.480 0.001 0.000 0.263 70 M C 1.755 178.035 176.300 -0.032 0.000 1.065 70 M CA 1.681 56.950 55.300 -0.052 0.000 1.122 70 M CB -0.172 32.368 32.600 -0.100 0.000 1.365 70 M HN 0.040 nan 8.290 nan 0.000 0.411 71 D N 0.251 120.692 120.400 0.068 0.000 2.092 71 D HA -0.174 4.467 4.640 0.001 0.000 0.193 71 D C 2.019 178.408 176.300 0.149 0.000 0.994 71 D CA 1.423 55.527 54.000 0.173 0.000 0.828 71 D CB -0.286 40.623 40.800 0.180 0.000 0.963 71 D HN 0.376 nan 8.370 nan 0.000 0.450 72 R N -0.026 120.590 120.500 0.192 0.000 2.091 72 R HA -0.084 4.256 4.340 0.001 0.000 0.238 72 R C 2.561 178.888 176.300 0.044 0.000 1.136 72 R CA 0.862 57.057 56.100 0.158 0.000 0.959 72 R CB -0.322 30.019 30.300 0.069 0.000 0.856 72 R HN 0.276 nan 8.270 nan 0.000 0.437 73 I N 0.551 121.083 120.570 -0.064 0.000 2.286 73 I HA -0.249 3.921 4.170 0.001 0.000 0.245 73 I C 2.138 178.137 176.117 -0.195 0.000 1.104 73 I CA 1.119 62.315 61.300 -0.173 0.000 1.397 73 I CB -0.091 37.767 38.000 -0.237 0.000 1.072 73 I HN 0.140 nan 8.210 nan 0.000 0.417 74 L N -0.837 120.217 121.223 -0.281 0.000 2.109 74 L HA -0.214 4.126 4.340 0.001 0.000 0.207 74 L C 2.616 179.175 176.870 -0.518 0.000 1.086 74 L CA 1.133 55.667 54.840 -0.511 0.000 0.760 74 L CB -0.672 40.740 42.059 -1.078 0.000 0.910 74 L HN 0.237 nan 8.230 nan 0.000 0.437 75 Y N 1.432 121.461 120.300 -0.452 0.000 2.097 75 Y HA -0.343 4.208 4.550 0.001 0.000 0.282 75 Y C 2.644 178.502 175.900 -0.071 0.000 1.152 75 Y CA 2.180 60.209 58.100 -0.119 0.000 1.136 75 Y CB -0.034 38.469 38.460 0.073 0.000 0.975 75 Y HN 0.151 nan 8.280 nan 0.000 0.498 76 E N -0.199 120.022 120.200 0.035 0.000 2.110 76 E HA -0.187 4.163 4.350 0.001 0.000 0.193 76 E C 2.422 178.967 176.600 -0.091 0.000 0.988 76 E CA 1.446 57.829 56.400 -0.028 0.000 0.804 76 E CB -0.597 29.109 29.700 0.010 0.000 0.745 76 E HN 0.389 nan 8.360 nan 0.000 0.458 77 S N -0.632 115.022 115.700 -0.076 0.000 2.382 77 S HA -0.192 4.279 4.470 0.001 0.000 0.228 77 S C 1.953 176.521 174.600 -0.054 0.000 1.027 77 S CA 1.381 59.602 58.200 0.034 0.000 0.991 77 S CB -0.321 63.025 63.200 0.244 0.000 0.823 77 S HN 0.335 nan 8.310 nan 0.000 0.469 78 Q N 0.768 120.470 119.800 -0.163 0.000 2.079 78 Q HA -0.051 4.289 4.340 0.001 0.000 0.200 78 Q C 2.101 177.985 176.000 -0.194 0.000 0.974 78 Q CA 1.158 56.851 55.803 -0.183 0.000 0.840 78 Q CB -0.282 28.321 28.738 -0.225 0.000 0.898 78 Q HN 0.403 nan 8.270 nan 0.000 0.430 79 R N 0.531 120.866 120.500 -0.275 0.000 2.120 79 R HA -0.081 4.260 4.340 0.001 0.000 0.234 79 R C 1.990 178.233 176.300 -0.095 0.000 1.123 79 R CA 1.009 56.985 56.100 -0.206 0.000 0.975 79 R CB -0.469 29.701 30.300 -0.217 0.000 0.866 79 R HN 0.486 nan 8.270 nan 0.000 0.446 80 Q N -0.493 119.270 119.800 -0.062 0.000 2.482 80 Q HA 0.108 4.449 4.340 0.001 0.000 0.209 80 Q C 0.608 176.605 176.000 -0.004 0.000 0.961 80 Q CA 0.559 56.354 55.803 -0.013 0.000 0.945 80 Q CB 0.369 29.122 28.738 0.024 0.000 1.012 80 Q HN 0.541 nan 8.270 nan 0.000 0.515 81 G N 1.199 109.983 108.800 -0.027 0.000 2.143 81 G HA2 -0.326 3.635 3.960 0.001 0.000 0.249 81 G HA3 -0.326 3.635 3.960 0.001 0.000 0.249 81 G C 0.790 175.685 174.900 -0.010 0.000 0.981 81 G CA 0.418 45.507 45.100 -0.019 0.000 0.665 81 G HN 0.337 nan 8.290 nan 0.000 0.528 82 R N -0.292 120.206 120.500 -0.004 0.000 2.127 82 R HA 0.331 4.672 4.340 0.001 0.000 0.217 82 R C 1.590 177.786 176.300 -0.173 0.000 1.074 82 R CA 1.370 57.477 56.100 0.012 0.000 0.991 82 R CB 0.087 30.471 30.300 0.141 0.000 0.895 82 R HN 0.753 nan 8.270 nan 0.000 0.450 83 I N -3.118 117.313 120.570 -0.231 0.000 2.892 83 I HA 0.305 4.475 4.170 0.001 0.000 0.306 83 I C 0.940 176.991 176.117 -0.110 0.000 1.078 83 I CA -0.814 60.306 61.300 -0.299 0.000 1.032 83 I CB 2.275 40.019 38.000 -0.427 0.000 1.229 83 I HN -0.171 nan 8.210 nan 0.000 0.435 84 S N 2.459 118.135 115.700 -0.041 0.000 2.470 84 S HA 0.219 4.690 4.470 0.001 0.000 0.225 84 S C 0.027 174.715 174.600 0.147 0.000 1.006 84 S CA 0.273 58.492 58.200 0.032 0.000 0.934 84 S CB -0.249 62.967 63.200 0.028 0.000 0.778 84 S HN 0.715 nan 8.310 nan 0.000 0.517 85 F N -0.337 119.587 119.950 -0.042 0.000 2.708 85 F HA 0.629 5.156 4.527 0.001 0.000 0.309 85 F C -1.872 173.982 175.800 0.090 0.000 1.120 85 F CA -1.356 56.638 58.000 -0.009 0.000 0.978 85 F CB 0.970 39.949 39.000 -0.034 0.000 1.283 85 F HN 0.040 nan 8.300 nan 0.000 0.439 86 Y N 4.557 124.323 120.300 -0.890 0.000 2.624 86 Y HA 0.773 5.324 4.550 0.001 0.000 0.334 86 Y C -1.770 173.645 175.900 -0.807 0.000 1.155 86 Y CA -1.363 56.359 58.100 -0.631 0.000 1.046 86 Y CB 2.097 40.406 38.460 -0.252 0.000 1.316 86 Y HN 0.621 nan 8.280 nan 0.000 0.457 87 M N 4.285 123.133 119.600 -1.254 0.000 2.267 87 M HA 0.400 4.881 4.480 0.001 0.000 0.289 87 M C -0.616 175.200 176.300 -0.807 0.000 1.043 87 M CA -0.887 53.917 55.300 -0.827 0.000 0.928 87 M CB 2.231 34.429 32.600 -0.671 0.000 1.613 87 M HN 0.740 nan 8.290 nan 0.000 0.450 88 T N -1.890 112.383 114.554 -0.470 0.000 2.847 88 T HA 0.421 4.771 4.350 0.001 0.000 0.279 88 T C 0.394 174.849 174.700 -0.410 0.000 0.984 88 T CA -0.766 61.029 62.100 -0.509 0.000 0.988 88 T CB 1.035 69.318 68.868 -0.976 0.000 1.040 88 T HN 0.674 nan 8.240 nan 0.000 0.528 89 N N -0.286 118.183 118.700 -0.385 0.000 2.235 89 N HA 0.095 4.835 4.740 0.001 0.000 0.231 89 N C -0.906 174.559 175.510 -0.075 0.000 1.177 89 N CA -0.142 52.830 53.050 -0.129 0.000 0.874 89 N CB 0.217 38.718 38.487 0.024 0.000 1.097 89 N HN 0.551 nan 8.380 nan 0.000 0.518 90 Y N 1.193 121.496 120.300 0.006 0.000 2.729 90 Y HA 0.154 4.704 4.550 0.001 0.000 0.331 90 Y C 1.845 177.722 175.900 -0.039 0.000 1.208 90 Y CA 0.557 58.672 58.100 0.025 0.000 1.521 90 Y CB -0.273 38.216 38.460 0.048 0.000 1.233 90 Y HN 0.315 nan 8.280 nan 0.000 0.539 91 G N 2.213 111.020 108.800 0.012 0.000 2.213 91 G HA2 -0.272 3.689 3.960 0.001 0.000 0.236 91 G HA3 -0.272 3.689 3.960 0.001 0.000 0.236 91 G C 0.698 175.473 174.900 -0.209 0.000 0.991 91 G CA 0.233 45.188 45.100 -0.242 0.000 0.629 91 G HN 0.618 nan 8.290 nan 0.000 0.517 92 E N -0.095 119.997 120.200 -0.180 0.000 2.583 92 E HA 0.234 4.584 4.350 0.001 0.000 0.213 92 E C 1.453 177.745 176.600 -0.514 0.000 0.989 92 E CA 0.126 56.383 56.400 -0.239 0.000 0.991 92 E CB 0.288 29.903 29.700 -0.141 0.000 1.040 92 E HN 0.499 nan 8.360 nan 0.000 0.481 93 E N 0.699 120.655 120.200 -0.407 0.000 2.204 93 E HA -0.113 4.238 4.350 0.001 0.000 0.194 93 E C 2.054 178.504 176.600 -0.250 0.000 0.989 93 E CA 1.142 57.297 56.400 -0.409 0.000 0.824 93 E CB -0.271 29.361 29.700 -0.113 0.000 0.756 93 E HN 0.314 nan 8.360 nan 0.000 0.477 94 G N 0.643 109.344 108.800 -0.164 0.000 2.408 94 G HA2 -0.297 3.664 3.960 0.001 0.000 0.217 94 G HA3 -0.297 3.664 3.960 0.001 0.000 0.217 94 G C 1.780 176.665 174.900 -0.026 0.000 1.150 94 G CA 1.482 46.534 45.100 -0.079 0.000 0.776 94 G HN 0.452 nan 8.290 nan 0.000 0.542 95 T N -1.609 112.937 114.554 -0.013 0.000 2.867 95 T HA -0.129 4.222 4.350 0.001 0.000 0.268 95 T C 2.092 176.844 174.700 0.087 0.000 1.057 95 T CA 1.631 63.826 62.100 0.158 0.000 1.136 95 T CB -0.422 68.635 68.868 0.315 0.000 0.874 95 T HN 0.326 nan 8.240 nan 0.000 0.466 96 H N 1.517 120.529 119.070 -0.097 0.000 2.307 96 H HA 0.130 4.686 4.556 0.001 0.000 0.303 96 H C 2.732 177.976 175.328 -0.141 0.000 1.073 96 H CA 1.621 57.561 56.048 -0.181 0.000 1.338 96 H CB -0.950 28.735 29.762 -0.128 0.000 1.389 96 H HN 0.474 nan 8.280 nan 0.000 0.503 97 V N -1.588 118.355 119.914 0.048 0.000 2.788 97 V HA 0.186 4.307 4.120 0.001 0.000 0.251 97 V C 2.324 178.326 176.094 -0.153 0.000 1.068 97 V CA 1.531 63.796 62.300 -0.058 0.000 1.090 97 V CB -0.949 30.907 31.823 0.056 0.000 0.710 97 V HN 0.379 nan 8.190 nan 0.000 0.467 98 G N 1.406 110.186 108.800 -0.035 0.000 2.402 98 G HA2 -0.235 3.725 3.960 0.001 0.000 0.216 98 G HA3 -0.235 3.725 3.960 0.001 0.000 0.216 98 G C 1.831 176.778 174.900 0.079 0.000 1.162 98 G CA 1.564 46.698 45.100 0.057 0.000 0.777 98 G HN 0.767 nan 8.290 nan 0.000 0.539 99 S N 1.339 117.046 115.700 0.012 0.000 2.357 99 S HA 0.186 4.656 4.470 0.001 0.000 0.221 99 S C 2.659 177.215 174.600 -0.073 0.000 1.031 99 S CA 1.426 59.610 58.200 -0.027 0.000 0.982 99 S CB -0.638 62.445 63.200 -0.194 0.000 0.853 99 S HN 0.573 nan 8.310 nan 0.000 0.458 100 A N 2.308 125.051 122.820 -0.128 0.000 1.940 100 A HA 0.190 4.510 4.320 0.001 0.000 0.219 100 A C 2.506 179.889 177.584 -0.335 0.000 1.176 100 A CA 1.912 53.848 52.037 -0.169 0.000 0.631 100 A CB -1.505 17.398 19.000 -0.162 0.000 0.814 100 A HN 0.941 nan 8.150 nan 0.000 0.446 101 A N -0.509 121.969 122.820 -0.571 0.000 2.019 101 A HA 0.198 4.519 4.320 0.001 0.000 0.219 101 A C 2.266 179.924 177.584 0.123 0.000 1.164 101 A CA 1.820 53.639 52.037 -0.362 0.000 0.644 101 A CB -0.658 18.239 19.000 -0.172 0.000 0.805 101 A HN 1.090 nan 8.150 nan 0.000 0.449 102 A N -1.033 121.801 122.820 0.023 0.000 2.218 102 A HA 0.462 4.782 4.320 0.001 0.000 0.209 102 A C 0.855 178.396 177.584 -0.072 0.000 1.168 102 A CA -0.059 51.894 52.037 -0.141 0.000 0.804 102 A CB -0.224 18.537 19.000 -0.398 0.000 0.834 102 A HN 0.422 nan 8.150 nan 0.000 0.482 103 L N -0.045 121.169 121.223 -0.015 0.000 2.399 103 L HA 0.268 4.609 4.340 0.001 0.000 0.265 103 L C 0.236 177.135 176.870 0.048 0.000 1.089 103 L CA -0.861 53.982 54.840 0.005 0.000 0.802 103 L CB 0.645 42.719 42.059 0.025 0.000 1.180 103 L HN 0.204 nan 8.230 nan 0.000 0.454 104 D N 0.890 121.307 120.400 0.028 0.000 2.372 104 D HA -0.050 4.590 4.640 0.001 0.000 0.243 104 D C 0.695 177.031 176.300 0.060 0.000 1.121 104 D CA -0.179 53.844 54.000 0.039 0.000 0.898 104 D CB 1.012 41.813 40.800 0.001 0.000 1.202 104 D HN 0.465 nan 8.370 nan 0.000 0.428 105 N N 1.040 119.790 118.700 0.084 0.000 2.132 105 N HA -0.177 4.564 4.740 0.001 0.000 0.191 105 N C 1.482 177.046 175.510 0.090 0.000 1.015 105 N CA 1.770 54.888 53.050 0.114 0.000 0.864 105 N CB -0.246 38.309 38.487 0.114 0.000 1.006 105 N HN 0.591 nan 8.380 nan 0.000 0.430 106 T N -2.627 111.902 114.554 -0.042 0.000 3.122 106 T HA 0.120 4.470 4.350 0.001 0.000 0.250 106 T C 0.091 174.604 174.700 -0.311 0.000 1.067 106 T CA -0.518 61.378 62.100 -0.340 0.000 0.966 106 T CB 0.120 68.767 68.868 -0.369 0.000 1.002 106 T HN -0.147 nan 8.240 nan 0.000 0.542 107 D N 2.143 122.478 120.400 -0.108 0.000 2.458 107 D HA 0.174 4.814 4.640 0.001 0.000 0.243 107 D C -0.124 176.164 176.300 -0.020 0.000 1.146 107 D CA -0.240 53.724 54.000 -0.061 0.000 0.877 107 D CB 0.876 41.664 40.800 -0.019 0.000 1.176 107 D HN 0.206 nan 8.370 nan 0.000 0.461 108 L N 3.438 124.657 121.223 -0.005 0.000 2.331 108 L HA 0.181 4.522 4.340 0.001 0.000 0.278 108 L C -0.700 176.193 176.870 0.037 0.000 1.106 108 L CA -0.253 54.604 54.840 0.028 0.000 0.824 108 L CB 1.276 43.370 42.059 0.058 0.000 1.142 108 L HN 0.083 nan 8.230 nan 0.000 0.443 109 V N 6.119 125.999 119.914 -0.057 0.000 2.435 109 V HA 0.438 4.558 4.120 0.001 0.000 0.290 109 V C -0.390 175.479 176.094 -0.375 0.000 1.030 109 V CA -0.377 61.867 62.300 -0.094 0.000 0.881 109 V CB 1.177 32.970 31.823 -0.049 0.000 0.983 109 V HN 0.506 nan 8.190 nan 0.000 0.445 110 F N 2.354 122.201 119.950 -0.171 0.000 2.508 110 F HA 0.864 5.392 4.527 0.001 0.000 0.325 110 F C 0.749 176.496 175.800 -0.088 0.000 1.090 110 F CA -0.349 57.540 58.000 -0.185 0.000 0.945 110 F CB 2.251 41.212 39.000 -0.066 0.000 1.156 110 F HN 0.621 nan 8.300 nan 0.000 0.463 111 G N 0.873 109.678 108.800 0.009 0.000 2.949 111 G HA2 0.444 4.404 3.960 0.001 0.000 0.285 111 G HA3 0.444 4.404 3.960 0.001 0.000 0.285 111 G C -0.626 174.303 174.900 0.048 0.000 1.395 111 G CA -0.387 44.740 45.100 0.045 0.000 0.901 111 G HN 0.582 nan 8.290 nan 0.000 0.519 112 Q N -2.051 117.728 119.800 -0.035 0.000 2.581 112 Q HA 0.270 4.610 4.340 0.001 0.000 0.222 112 Q C 1.008 176.828 176.000 -0.300 0.000 0.904 112 Q CA 1.200 56.879 55.803 -0.207 0.000 0.923 112 Q CB 0.344 28.857 28.738 -0.374 0.000 1.117 112 Q HN 0.944 nan 8.270 nan 0.000 0.618 113 Y N -4.300 115.995 120.300 -0.008 0.000 3.168 113 Y HA 0.283 4.834 4.550 0.001 0.000 0.356 113 Y C 0.419 176.277 175.900 -0.069 0.000 0.941 113 Y CA -0.476 57.572 58.100 -0.087 0.000 0.936 113 Y CB -0.308 38.052 38.460 -0.167 0.000 1.343 113 Y HN -0.067 nan 8.280 nan 0.000 0.489 114 R N 1.564 122.093 120.500 0.047 0.000 2.997 114 R HA 0.350 4.691 4.340 0.001 0.000 0.358 114 R C -0.808 175.442 176.300 -0.083 0.000 1.191 114 R CA 0.105 56.275 56.100 0.115 0.000 1.113 114 R CB 0.330 30.754 30.300 0.206 0.000 1.433 114 R HN 0.349 nan 8.270 nan 0.000 0.584 115 E N -0.901 119.109 120.200 -0.316 0.000 2.968 115 E HA 0.193 4.544 4.350 0.001 0.000 0.202 115 E C 0.705 176.944 176.600 -0.601 0.000 0.979 115 E CA 0.021 55.855 56.400 -0.942 0.000 1.192 115 E CB 1.294 30.524 29.700 -0.782 0.000 1.059 115 E HN 0.348 nan 8.360 nan 0.000 0.470 116 A N 0.649 123.329 122.820 -0.233 0.000 2.024 116 A HA -0.121 4.199 4.320 0.001 0.000 0.220 116 A C 2.219 179.782 177.584 -0.035 0.000 1.164 116 A CA 1.828 53.846 52.037 -0.031 0.000 0.643 116 A CB -0.881 18.162 19.000 0.073 0.000 0.806 116 A HN 0.385 nan 8.150 nan 0.000 0.451 117 G N -0.696 108.133 108.800 0.047 0.000 2.448 117 G HA2 -0.078 3.883 3.960 0.001 0.000 0.219 117 G HA3 -0.078 3.883 3.960 0.001 0.000 0.219 117 G C 1.420 176.384 174.900 0.107 0.000 1.127 117 G CA 1.120 46.329 45.100 0.182 0.000 0.766 117 G HN 0.339 nan 8.290 nan 0.000 0.552 118 V N 0.652 120.531 119.914 -0.059 0.000 2.343 118 V HA -0.107 4.014 4.120 0.001 0.000 0.247 118 V C 2.842 178.967 176.094 0.052 0.000 1.051 118 V CA 1.310 63.614 62.300 0.007 0.000 1.036 118 V CB -0.368 31.432 31.823 -0.039 0.000 0.654 118 V HN 0.350 nan 8.190 nan 0.000 0.451 119 L N -1.243 119.897 121.223 -0.139 0.000 2.093 119 L HA -0.194 4.146 4.340 0.001 0.000 0.208 119 L C 2.471 179.403 176.870 0.105 0.000 1.085 119 L CA 1.656 56.352 54.840 -0.240 0.000 0.755 119 L CB -0.371 41.289 42.059 -0.664 0.000 0.904 119 L HN 0.372 nan 8.230 nan 0.000 0.435 120 M N -1.094 118.675 119.600 0.282 0.000 2.117 120 M HA -0.279 4.202 4.480 0.001 0.000 0.262 120 M C 2.135 178.558 176.300 0.204 0.000 1.065 120 M CA 1.845 57.331 55.300 0.308 0.000 1.114 120 M CB -0.584 32.145 32.600 0.214 0.000 1.361 120 M HN 0.170 nan 8.290 nan 0.000 0.408 121 Y N 0.424 120.782 120.300 0.096 0.000 2.224 121 Y HA -0.127 4.423 4.550 0.001 0.000 0.289 121 Y C 1.637 177.584 175.900 0.077 0.000 1.146 121 Y CA 1.775 59.923 58.100 0.080 0.000 1.182 121 Y CB -0.058 38.447 38.460 0.075 0.000 0.983 121 Y HN 0.173 nan 8.280 nan 0.000 0.524 122 R N 0.872 121.489 120.500 0.194 0.000 2.328 122 R HA -0.045 4.295 4.340 0.001 0.000 0.206 122 R C -0.467 175.864 176.300 0.052 0.000 0.990 122 R CA 0.847 57.016 56.100 0.115 0.000 1.085 122 R CB -0.296 30.087 30.300 0.138 0.000 0.998 122 R HN 0.362 nan 8.270 nan 0.000 0.484 123 D N -0.864 119.559 120.400 0.038 0.000 2.907 123 D HA -0.247 4.394 4.640 0.001 0.000 0.226 123 D C -0.705 175.633 176.300 0.063 0.000 1.141 123 D CA 0.906 54.928 54.000 0.036 0.000 0.779 123 D CB -1.570 39.227 40.800 -0.005 0.000 1.095 123 D HN 0.293 nan 8.370 nan 0.000 0.430 124 Y N 0.923 121.155 120.300 -0.114 0.000 2.632 124 Y HA 0.270 4.820 4.550 0.001 0.000 0.329 124 Y C -1.854 173.910 175.900 -0.227 0.000 1.174 124 Y CA -1.524 56.404 58.100 -0.286 0.000 1.469 124 Y CB 0.498 38.588 38.460 -0.617 0.000 1.242 124 Y HN -0.118 nan 8.280 nan 0.000 0.540 125 P HA 0.004 nan 4.420 nan 0.000 0.265 125 P C 0.709 177.838 177.300 -0.286 0.000 1.193 125 P CA 0.281 63.182 63.100 -0.333 0.000 0.765 125 P CB 0.689 32.167 31.700 -0.369 0.000 0.823 126 L N 2.038 123.261 121.223 0.000 0.000 2.081 126 L HA -0.232 4.108 4.340 0.001 0.000 0.212 126 L C 2.280 179.188 176.870 0.064 0.000 1.080 126 L CA 1.664 56.595 54.840 0.152 0.000 0.754 126 L CB -0.651 41.474 42.059 0.109 0.000 0.893 126 L HN 0.545 nan 8.230 nan 0.000 0.433 127 E N 0.631 120.799 120.200 -0.053 0.000 2.171 127 E HA -0.240 4.111 4.350 0.001 0.000 0.197 127 E C 2.192 178.729 176.600 -0.106 0.000 0.997 127 E CA 1.222 57.578 56.400 -0.073 0.000 0.810 127 E CB 0.043 29.681 29.700 -0.103 0.000 0.738 127 E HN 0.541 nan 8.360 nan 0.000 0.467 128 L N -0.690 120.359 121.223 -0.291 0.000 2.298 128 L HA 0.018 4.359 4.340 0.001 0.000 0.209 128 L C 2.107 178.898 176.870 -0.132 0.000 1.084 128 L CA 0.007 54.641 54.840 -0.344 0.000 0.816 128 L CB -0.250 41.327 42.059 -0.803 0.000 0.967 128 L HN 0.109 nan 8.230 nan 0.000 0.460 129 F N 0.515 120.386 119.950 -0.131 0.000 2.091 129 F HA -0.267 4.261 4.527 0.001 0.000 0.299 129 F C 2.533 178.475 175.800 0.237 0.000 1.103 129 F CA 1.760 59.780 58.000 0.034 0.000 1.228 129 F CB -0.543 38.423 39.000 -0.056 0.000 0.984 129 F HN -0.003 nan 8.300 nan 0.000 0.477 130 M N -0.867 118.947 119.600 0.357 0.000 2.349 130 M HA -0.041 4.440 4.480 0.001 0.000 0.266 130 M C 2.358 178.857 176.300 0.332 0.000 1.076 130 M CA 1.171 56.688 55.300 0.363 0.000 1.126 130 M CB -0.502 32.261 32.600 0.272 0.000 1.392 130 M HN 0.152 nan 8.290 nan 0.000 0.440 131 A N -0.104 122.831 122.820 0.192 0.000 1.933 131 A HA -0.183 4.137 4.320 0.001 0.000 0.218 131 A C 2.181 179.899 177.584 0.222 0.000 1.175 131 A CA 1.391 53.519 52.037 0.152 0.000 0.628 131 A CB -0.571 18.467 19.000 0.063 0.000 0.814 131 A HN 0.440 nan 8.150 nan 0.000 0.444 132 Q N -0.280 119.698 119.800 0.298 0.000 2.083 132 Q HA -0.143 4.197 4.340 0.001 0.000 0.198 132 Q C 2.239 178.406 176.000 0.279 0.000 0.969 132 Q CA 1.886 57.878 55.803 0.315 0.000 0.838 132 Q CB -0.554 28.476 28.738 0.486 0.000 0.900 132 Q HN 0.671 nan 8.270 nan 0.000 0.436 133 C N 0.049 119.559 119.300 0.350 0.000 2.413 133 C HA -0.144 4.317 4.460 0.001 0.000 0.277 133 C C 2.381 177.382 174.990 0.017 0.000 1.265 133 C CA 0.489 59.631 59.018 0.206 0.000 1.752 133 C CB -1.374 26.511 27.740 0.243 0.000 1.998 133 C HN 0.504 nan 8.230 nan 0.000 0.489 134 Y N 0.548 120.895 120.300 0.078 0.000 2.544 134 Y HA 0.205 4.756 4.550 0.001 0.000 0.286 134 Y C 2.042 177.943 175.900 0.002 0.000 1.141 134 Y CA 0.902 59.007 58.100 0.009 0.000 1.299 134 Y CB -0.639 37.791 38.460 -0.050 0.000 1.030 134 Y HN 0.401 nan 8.280 nan 0.000 0.543 135 G N 1.801 110.691 108.800 0.149 0.000 2.323 135 G HA2 -0.362 3.599 3.960 0.001 0.000 0.292 135 G HA3 -0.362 3.599 3.960 0.001 0.000 0.292 135 G C -0.136 174.805 174.900 0.068 0.000 1.040 135 G CA 0.426 45.584 45.100 0.095 0.000 0.942 135 G HN 0.545 nan 8.290 nan 0.000 0.506 136 N N -0.716 118.032 118.700 0.080 0.000 2.448 136 N HA 0.545 5.285 4.740 0.001 0.000 0.274 136 N C 1.850 177.368 175.510 0.015 0.000 1.239 136 N CA -0.667 52.393 53.050 0.017 0.000 0.982 136 N CB 0.250 38.728 38.487 -0.015 0.000 1.199 136 N HN 0.555 nan 8.380 nan 0.000 0.576 137 I N -3.419 117.146 120.570 -0.008 0.000 2.530 137 I HA -0.142 4.029 4.170 0.001 0.000 0.257 137 I C 1.091 177.214 176.117 0.010 0.000 1.179 137 I CA 1.193 62.498 61.300 0.008 0.000 1.440 137 I CB -0.450 37.549 38.000 -0.002 0.000 1.087 137 I HN 0.319 nan 8.210 nan 0.000 0.440 138 S N -0.125 115.574 115.700 -0.000 0.000 2.527 138 S HA -0.042 4.429 4.470 0.001 0.000 0.222 138 S C 0.645 175.255 174.600 0.017 0.000 0.985 138 S CA 0.192 58.389 58.200 -0.004 0.000 0.921 138 S CB -0.626 62.558 63.200 -0.027 0.000 0.772 138 S HN 0.536 nan 8.310 nan 0.000 0.529 139 D N 1.455 121.881 120.400 0.044 0.000 2.401 139 D HA 0.071 4.712 4.640 0.001 0.000 0.254 139 D C 0.993 177.334 176.300 0.069 0.000 1.192 139 D CA 0.096 54.141 54.000 0.076 0.000 0.885 139 D CB 0.382 41.241 40.800 0.097 0.000 1.147 139 D HN 0.088 nan 8.370 nan 0.000 0.478 140 L N 3.220 124.488 121.223 0.075 0.000 2.275 140 L HA 0.017 4.358 4.340 0.001 0.000 0.215 140 L C 2.196 179.111 176.870 0.074 0.000 1.119 140 L CA 0.904 55.785 54.840 0.067 0.000 0.790 140 L CB -0.218 41.880 42.059 0.066 0.000 0.919 140 L HN 0.559 nan 8.230 nan 0.000 0.443 141 G N -0.445 108.411 108.800 0.094 0.000 2.776 141 G HA2 -0.119 3.842 3.960 0.001 0.000 0.209 141 G HA3 -0.119 3.842 3.960 0.001 0.000 0.209 141 G C 0.885 175.826 174.900 0.069 0.000 1.145 141 G CA -0.134 45.017 45.100 0.085 0.000 0.791 141 G HN 0.401 nan 8.290 nan 0.000 0.530 142 K N -1.543 118.899 120.400 0.069 0.000 3.088 142 K HA -0.221 4.100 4.320 0.001 0.000 0.273 142 K C 1.387 178.029 176.600 0.069 0.000 1.111 142 K CA 0.392 56.718 56.287 0.066 0.000 0.803 142 K CB -1.702 30.834 32.500 0.060 0.000 1.226 142 K HN 1.033 nan 8.250 nan 0.000 0.485 143 G N -0.102 108.741 108.800 0.072 0.000 2.155 143 G HA2 -0.392 3.568 3.960 0.001 0.000 0.257 143 G HA3 -0.392 3.568 3.960 0.001 0.000 0.257 143 G C 0.770 175.697 174.900 0.045 0.000 0.983 143 G CA 0.856 45.997 45.100 0.068 0.000 0.676 143 G HN 0.488 nan 8.290 nan 0.000 0.528 144 R N -0.510 120.008 120.500 0.030 0.000 2.119 144 R HA 0.120 4.460 4.340 0.001 0.000 0.222 144 R C 1.465 177.743 176.300 -0.036 0.000 1.088 144 R CA 0.948 57.047 56.100 -0.002 0.000 0.984 144 R CB 0.035 30.332 30.300 -0.004 0.000 0.884 144 R HN 0.539 nan 8.270 nan 0.000 0.447 145 Q N 0.306 120.085 119.800 -0.036 0.000 2.215 145 Q HA 0.268 4.608 4.340 0.001 0.000 0.256 145 Q C -0.316 175.582 176.000 -0.169 0.000 0.972 145 Q CA -0.686 55.042 55.803 -0.125 0.000 0.889 145 Q CB 1.828 30.509 28.738 -0.096 0.000 1.281 145 Q HN 0.046 nan 8.270 nan 0.000 0.456 146 M N 2.055 121.442 119.600 -0.355 0.000 2.235 146 M HA -0.015 4.466 4.480 0.001 0.000 0.316 146 M C -2.091 174.151 176.300 -0.096 0.000 1.035 146 M CA -0.800 54.309 55.300 -0.318 0.000 1.084 146 M CB -0.161 32.085 32.600 -0.590 0.000 1.529 146 M HN 0.238 nan 8.290 nan 0.000 0.440 147 P HA -0.060 nan 4.420 nan 0.000 0.267 147 P C 0.166 177.594 177.300 0.214 0.000 1.201 147 P CA 0.348 63.556 63.100 0.181 0.000 0.775 147 P CB 0.325 32.180 31.700 0.258 0.000 0.854 148 V N -1.007 118.825 119.914 -0.136 0.000 2.886 148 V HA -0.272 3.848 4.120 0.001 0.000 0.162 148 V C -0.223 175.475 176.094 -0.660 0.000 0.448 148 V CA 1.622 63.501 62.300 -0.702 0.000 1.186 148 V CB -3.207 28.400 31.823 -0.360 0.000 1.373 148 V HN 0.655 nan 8.190 nan 0.000 1.100 149 H N 0.710 119.533 119.070 -0.411 0.000 2.680 149 H HA 0.649 5.205 4.556 0.001 0.000 0.224 149 H C 0.100 175.397 175.328 -0.051 0.000 1.866 149 H CA -0.220 55.742 56.048 -0.144 0.000 1.302 149 H CB -0.391 29.352 29.762 -0.033 0.000 1.709 149 H HN 0.694 nan 8.280 nan 0.000 0.537 150 Y N 0.086 120.507 120.300 0.203 0.000 2.298 150 Y HA 0.532 5.082 4.550 0.001 0.000 0.329 150 Y C 1.298 177.268 175.900 0.116 0.000 1.293 150 Y CA -0.656 57.505 58.100 0.101 0.000 1.388 150 Y CB 1.162 39.576 38.460 -0.076 0.000 1.309 150 Y HN 0.491 nan 8.280 nan 0.000 0.544 151 G N -0.788 108.126 108.800 0.190 0.000 2.732 151 G HA2 0.469 4.430 3.960 0.001 0.000 0.296 151 G HA3 0.469 4.430 3.960 0.001 0.000 0.296 151 G C -2.244 172.662 174.900 0.011 0.000 1.448 151 G CA -0.705 44.498 45.100 0.171 0.000 0.911 151 G HN 0.846 nan 8.290 nan 0.000 0.528 152 C N 3.099 122.401 119.300 0.004 0.000 2.705 152 C HA 0.607 5.068 4.460 0.001 0.000 0.369 152 C C 1.201 176.162 174.990 -0.049 0.000 1.069 152 C CA -0.717 58.274 59.018 -0.045 0.000 1.260 152 C CB 0.945 28.569 27.740 -0.194 0.000 1.764 152 C HN 1.045 nan 8.230 nan 0.000 0.469 153 K N 2.762 123.128 120.400 -0.058 0.000 2.116 153 K HA -0.022 4.299 4.320 0.001 0.000 0.203 153 K C 1.576 178.017 176.600 -0.264 0.000 1.052 153 K CA 1.701 57.916 56.287 -0.121 0.000 0.952 153 K CB 0.089 32.551 32.500 -0.064 0.000 0.729 153 K HN 0.865 nan 8.250 nan 0.000 0.446 154 E N 0.270 120.364 120.200 -0.176 0.000 2.110 154 E HA -0.148 4.203 4.350 0.001 0.000 0.193 154 E C 1.228 177.652 176.600 -0.293 0.000 0.988 154 E CA 0.950 57.227 56.400 -0.205 0.000 0.804 154 E CB 0.121 29.778 29.700 -0.071 0.000 0.745 154 E HN 0.257 nan 8.360 nan 0.000 0.458 155 R N 0.232 120.621 120.500 -0.185 0.000 2.515 155 R HA 0.111 4.452 4.340 0.001 0.000 0.294 155 R C -0.573 175.752 176.300 0.041 0.000 1.021 155 R CA -0.111 55.960 56.100 -0.049 0.000 1.081 155 R CB 0.177 30.481 30.300 0.008 0.000 1.263 155 R HN 0.201 nan 8.270 nan 0.000 0.557 156 H N -0.412 118.684 119.070 0.043 0.000 2.604 156 H HA -0.239 4.317 4.556 0.001 0.000 0.321 156 H C -1.055 174.285 175.328 0.020 0.000 1.132 156 H CA 0.898 56.955 56.048 0.014 0.000 1.129 156 H CB -1.558 28.213 29.762 0.016 0.000 1.526 156 H HN 0.242 nan 8.280 nan 0.000 0.415 157 F N 0.708 120.594 119.950 -0.107 0.000 2.513 157 F HA 0.383 4.910 4.527 0.001 0.000 0.358 157 F C -0.296 175.384 175.800 -0.201 0.000 1.118 157 F CA -0.778 57.133 58.000 -0.148 0.000 1.037 157 F CB 0.828 39.724 39.000 -0.172 0.000 1.276 157 F HN -0.083 nan 8.300 nan 0.000 0.446 158 V N 4.563 124.172 119.914 -0.509 0.000 2.585 158 V HA 0.024 4.144 4.120 0.001 0.000 0.296 158 V C 0.737 176.708 176.094 -0.205 0.000 1.035 158 V CA 0.029 62.060 62.300 -0.448 0.000 1.084 158 V CB 0.683 31.932 31.823 -0.958 0.000 0.953 158 V HN 0.777 nan 8.190 nan 0.000 0.483 159 T N 6.937 121.470 114.554 -0.034 0.000 2.849 159 T HA 0.055 4.405 4.350 0.001 0.000 0.289 159 T C 0.363 175.108 174.700 0.076 0.000 1.010 159 T CA -0.083 62.068 62.100 0.084 0.000 1.161 159 T CB -0.242 68.674 68.868 0.080 0.000 0.989 159 T HN 0.285 nan 8.240 nan 0.000 0.523 160 I N 3.725 124.377 120.570 0.136 0.000 2.752 160 I HA 0.120 4.291 4.170 0.001 0.000 0.287 160 I C 1.082 177.276 176.117 0.128 0.000 1.188 160 I CA 0.307 61.659 61.300 0.087 0.000 1.427 160 I CB 0.282 38.303 38.000 0.034 0.000 1.365 160 I HN 0.771 nan 8.210 nan 0.000 0.585 161 S N 3.016 118.791 115.700 0.124 0.000 2.570 161 S HA 0.437 4.907 4.470 0.001 0.000 0.286 161 S C 0.600 175.326 174.600 0.210 0.000 1.099 161 S CA -0.666 57.660 58.200 0.211 0.000 0.913 161 S CB 1.862 65.144 63.200 0.137 0.000 1.085 161 S HN 0.502 nan 8.310 nan 0.000 0.480 162 S N 1.136 117.018 115.700 0.303 0.000 2.383 162 S HA 0.088 4.558 4.470 0.001 0.000 0.227 162 S C -1.861 172.850 174.600 0.185 0.000 1.026 162 S CA 0.552 58.930 58.200 0.297 0.000 0.981 162 S CB -1.565 61.778 63.200 0.239 0.000 0.818 162 S HN 0.678 nan 8.310 nan 0.000 0.472 163 P HA 0.143 nan 4.420 nan 0.000 0.267 163 P C -0.502 176.848 177.300 0.082 0.000 1.209 163 P CA 0.162 63.310 63.100 0.080 0.000 0.763 163 P CB 0.227 31.953 31.700 0.045 0.000 0.816 164 L N 2.530 123.802 121.223 0.082 0.000 2.426 164 L HA 0.220 4.560 4.340 0.001 0.000 0.271 164 L C 1.409 178.285 176.870 0.012 0.000 1.169 164 L CA 0.321 55.205 54.840 0.072 0.000 0.836 164 L CB -0.088 42.022 42.059 0.085 0.000 1.112 164 L HN 0.634 nan 8.230 nan 0.000 0.465 165 A N 0.886 123.703 122.820 -0.004 0.000 3.721 165 A HA -0.276 4.045 4.320 0.001 0.000 0.270 165 A C 1.707 179.232 177.584 -0.098 0.000 1.036 165 A CA 1.633 53.619 52.037 -0.086 0.000 1.102 165 A CB -2.358 16.544 19.000 -0.164 0.000 1.100 165 A HN 0.936 nan 8.150 nan 0.000 0.887 166 T N -0.847 113.679 114.554 -0.046 0.000 2.849 166 T HA -0.212 4.138 4.350 0.001 0.000 0.270 166 T C 1.778 176.443 174.700 -0.059 0.000 1.066 166 T CA 1.683 63.751 62.100 -0.053 0.000 1.130 166 T CB -0.479 68.381 68.868 -0.014 0.000 0.864 166 T HN 1.109 nan 8.240 nan 0.000 0.481 167 Q N 1.393 121.183 119.800 -0.016 0.000 2.369 167 Q HA 0.030 4.370 4.340 0.001 0.000 0.206 167 Q C 2.148 178.043 176.000 -0.175 0.000 0.963 167 Q CA 0.794 56.588 55.803 -0.015 0.000 0.894 167 Q CB -0.731 28.107 28.738 0.167 0.000 0.965 167 Q HN 0.615 nan 8.270 nan 0.000 0.475 168 I N 2.385 122.870 120.570 -0.142 0.000 2.133 168 I HA -0.157 4.013 4.170 0.001 0.000 0.238 168 I C -0.337 175.692 176.117 -0.146 0.000 1.074 168 I CA 1.269 62.493 61.300 -0.126 0.000 1.342 168 I CB -1.598 36.248 38.000 -0.257 0.000 1.053 168 I HN 0.147 nan 8.210 nan 0.000 0.404 169 P HA -0.144 nan 4.420 nan 0.000 0.221 169 P C 1.348 178.497 177.300 -0.252 0.000 1.150 169 P CA 1.406 64.351 63.100 -0.257 0.000 0.800 169 P CB -0.049 31.432 31.700 -0.365 0.000 0.787 170 Q N 0.193 119.824 119.800 -0.281 0.000 2.050 170 Q HA -0.103 4.237 4.340 0.001 0.000 0.202 170 Q C 2.455 178.087 176.000 -0.612 0.000 0.980 170 Q CA 1.800 57.408 55.803 -0.326 0.000 0.840 170 Q CB -0.747 27.856 28.738 -0.225 0.000 0.898 170 Q HN 0.197 nan 8.270 nan 0.000 0.424 171 A N 0.439 122.682 122.820 -0.962 0.000 1.933 171 A HA -0.137 4.184 4.320 0.001 0.000 0.218 171 A C 2.345 179.679 177.584 -0.418 0.000 1.175 171 A CA 1.280 52.643 52.037 -1.124 0.000 0.628 171 A CB -0.664 17.853 19.000 -0.804 0.000 0.814 171 A HN 0.212 nan 8.150 nan 0.000 0.444 172 V N -0.094 119.675 119.914 -0.243 0.000 2.343 172 V HA -0.194 3.926 4.120 0.001 0.000 0.247 172 V C 2.812 178.905 176.094 -0.003 0.000 1.051 172 V CA 1.984 64.242 62.300 -0.070 0.000 1.036 172 V CB -1.446 30.404 31.823 0.046 0.000 0.654 172 V HN 0.608 nan 8.190 nan 0.000 0.451 173 G N -0.416 108.361 108.800 -0.038 0.000 2.418 173 G HA2 -0.209 3.751 3.960 0.001 0.000 0.217 173 G HA3 -0.209 3.751 3.960 0.001 0.000 0.217 173 G C 1.788 176.743 174.900 0.093 0.000 1.158 173 G CA 1.033 46.157 45.100 0.041 0.000 0.771 173 G HN 0.608 nan 8.290 nan 0.000 0.545 174 A N 1.218 124.065 122.820 0.046 0.000 1.908 174 A HA 0.184 4.505 4.320 0.001 0.000 0.218 174 A C 2.813 180.455 177.584 0.097 0.000 1.181 174 A CA 2.409 54.520 52.037 0.124 0.000 0.627 174 A CB -0.791 18.371 19.000 0.270 0.000 0.818 174 A HN 0.821 nan 8.150 nan 0.000 0.445 175 A N -1.774 121.077 122.820 0.051 0.000 1.898 175 A HA -0.090 4.230 4.320 0.001 0.000 0.216 175 A C 2.131 179.744 177.584 0.048 0.000 1.181 175 A CA 1.600 53.653 52.037 0.026 0.000 0.620 175 A CB -0.779 18.205 19.000 -0.026 0.000 0.819 175 A HN 0.689 nan 8.150 nan 0.000 0.442 176 Y N 0.568 120.867 120.300 -0.002 0.000 2.145 176 Y HA -0.138 4.413 4.550 0.001 0.000 0.286 176 Y C 2.711 178.620 175.900 0.015 0.000 1.145 176 Y CA 1.511 59.618 58.100 0.011 0.000 1.148 176 Y CB -0.455 38.020 38.460 0.025 0.000 0.981 176 Y HN 0.316 nan 8.280 nan 0.000 0.507 177 A N 0.286 123.197 122.820 0.152 0.000 1.902 177 A HA -0.164 4.157 4.320 0.001 0.000 0.217 177 A C 2.404 179.982 177.584 -0.010 0.000 1.181 177 A CA 1.941 54.027 52.037 0.082 0.000 0.623 177 A CB -1.515 17.555 19.000 0.117 0.000 0.818 177 A HN 0.603 nan 8.150 nan 0.000 0.443 178 A N -0.108 122.708 122.820 -0.006 0.000 1.883 178 A HA -0.206 4.115 4.320 0.001 0.000 0.217 178 A C 2.135 179.674 177.584 -0.076 0.000 1.186 178 A CA 2.135 54.155 52.037 -0.029 0.000 0.624 178 A CB -0.539 18.452 19.000 -0.015 0.000 0.822 178 A HN 0.579 nan 8.150 nan 0.000 0.444 179 K N -0.469 119.854 120.400 -0.128 0.000 2.044 179 K HA -0.202 4.118 4.320 0.001 0.000 0.210 179 K C 2.288 178.772 176.600 -0.194 0.000 1.049 179 K CA 1.693 57.872 56.287 -0.179 0.000 0.927 179 K CB -0.223 32.119 32.500 -0.263 0.000 0.713 179 K HN 0.427 nan 8.250 nan 0.000 0.443 180 R N -0.364 119.985 120.500 -0.251 0.000 2.096 180 R HA -0.089 4.252 4.340 0.001 0.000 0.235 180 R C 2.130 178.379 176.300 -0.085 0.000 1.127 180 R CA 1.176 57.171 56.100 -0.176 0.000 0.968 180 R CB -0.238 29.976 30.300 -0.143 0.000 0.861 180 R HN 0.259 nan 8.270 nan 0.000 0.440 181 A N 0.894 123.676 122.820 -0.063 0.000 2.235 181 A HA -0.036 4.284 4.320 0.001 0.000 0.208 181 A C 0.215 177.778 177.584 -0.035 0.000 1.172 181 A CA 0.142 52.159 52.037 -0.033 0.000 0.786 181 A CB -0.313 18.678 19.000 -0.015 0.000 0.804 181 A HN 0.450 nan 8.150 nan 0.000 0.479 182 N N -1.800 116.870 118.700 -0.050 0.000 2.714 182 N HA -0.254 4.487 4.740 0.001 0.000 0.252 182 N C 0.808 176.298 175.510 -0.035 0.000 1.014 182 N CA 0.621 53.645 53.050 -0.044 0.000 0.735 182 N CB -0.966 37.501 38.487 -0.034 0.000 0.924 182 N HN 0.597 nan 8.380 nan 0.000 0.540 183 A N 1.014 123.811 122.820 -0.037 0.000 2.019 183 A HA -0.127 4.193 4.320 0.001 0.000 0.219 183 A C 1.384 178.947 177.584 -0.036 0.000 1.164 183 A CA 1.477 53.494 52.037 -0.033 0.000 0.644 183 A CB -0.175 18.805 19.000 -0.033 0.000 0.805 183 A HN 0.781 nan 8.150 nan 0.000 0.449 184 N N -1.348 117.329 118.700 -0.038 0.000 2.754 184 N HA -0.160 4.581 4.740 0.001 0.000 0.248 184 N C -0.954 174.531 175.510 -0.041 0.000 1.093 184 N CA 0.455 53.483 53.050 -0.036 0.000 0.699 184 N CB -0.429 38.041 38.487 -0.029 0.000 1.016 184 N HN 0.393 nan 8.380 nan 0.000 0.552 185 R N -0.007 120.466 120.500 -0.046 0.000 2.837 185 R HA 0.562 4.903 4.340 0.001 0.000 0.271 185 R C -0.619 175.652 176.300 -0.048 0.000 0.993 185 R CA -0.627 55.442 56.100 -0.052 0.000 0.931 185 R CB 1.959 32.221 30.300 -0.064 0.000 1.206 185 R HN 0.014 nan 8.270 nan 0.000 0.474 186 V N 1.358 121.242 119.914 -0.050 0.000 2.850 186 V HA 0.518 4.639 4.120 0.001 0.000 0.315 186 V C -0.561 175.512 176.094 -0.036 0.000 1.064 186 V CA -0.732 61.536 62.300 -0.053 0.000 0.979 186 V CB 2.301 34.081 31.823 -0.071 0.000 1.039 186 V HN 0.403 nan 8.190 nan 0.000 0.452 187 V N 6.160 126.050 119.914 -0.040 0.000 2.483 187 V HA 0.529 4.650 4.120 0.001 0.000 0.295 187 V C -0.118 175.939 176.094 -0.061 0.000 1.035 187 V CA -0.475 61.827 62.300 0.003 0.000 0.896 187 V CB 1.598 33.439 31.823 0.030 0.000 0.986 187 V HN 0.730 nan 8.190 nan 0.000 0.447 188 I N 3.999 124.551 120.570 -0.030 0.000 2.530 188 I HA 0.676 4.847 4.170 0.001 0.000 0.297 188 I C -0.944 175.116 176.117 -0.095 0.000 1.011 188 I CA -0.323 60.893 61.300 -0.141 0.000 1.107 188 I CB 1.587 39.455 38.000 -0.220 0.000 1.285 188 I HN 0.784 nan 8.210 nan 0.000 0.436 189 C N 7.416 126.634 119.300 -0.136 0.000 2.383 189 C HA 0.554 5.015 4.460 0.001 0.000 0.330 189 C C -1.052 174.040 174.990 0.169 0.000 1.168 189 C CA -0.430 58.644 59.018 0.094 0.000 1.374 189 C CB -0.154 27.665 27.740 0.131 0.000 2.014 189 C HN 0.723 nan 8.230 nan 0.000 0.439 190 Y N 5.656 126.107 120.300 0.252 0.000 2.310 190 Y HA 0.738 5.288 4.550 0.001 0.000 0.326 190 Y C 0.328 176.392 175.900 0.273 0.000 1.151 190 Y CA -0.043 58.157 58.100 0.167 0.000 1.195 190 Y CB 0.919 39.381 38.460 0.002 0.000 1.210 190 Y HN 0.729 nan 8.280 nan 0.000 0.483 191 F N -1.318 118.795 119.950 0.270 0.000 2.741 191 F HA 0.787 5.315 4.527 0.001 0.000 0.311 191 F C -0.277 175.596 175.800 0.121 0.000 1.149 191 F CA -1.850 56.224 58.000 0.122 0.000 0.930 191 F CB 0.487 39.543 39.000 0.093 0.000 1.312 191 F HN 0.594 nan 8.300 nan 0.000 0.450 192 G N 0.209 109.112 108.800 0.171 0.000 2.528 192 G HA2 0.410 4.371 3.960 0.001 0.000 0.289 192 G HA3 0.410 4.371 3.960 0.001 0.000 0.289 192 G C 0.412 175.438 174.900 0.210 0.000 1.192 192 G CA -0.052 45.121 45.100 0.121 0.000 0.921 192 G HN 0.950 nan 8.290 nan 0.000 0.512 193 E N 0.296 120.590 120.200 0.157 0.000 2.208 193 E HA -0.048 4.302 4.350 0.001 0.000 0.193 193 E C 2.059 178.781 176.600 0.203 0.000 0.988 193 E CA 1.341 57.860 56.400 0.199 0.000 0.828 193 E CB -0.871 28.956 29.700 0.210 0.000 0.763 193 E HN 0.479 nan 8.360 nan 0.000 0.478 194 G N 1.506 110.400 108.800 0.156 0.000 2.414 194 G HA2 -0.176 3.785 3.960 0.001 0.000 0.215 194 G HA3 -0.176 3.785 3.960 0.001 0.000 0.215 194 G C 1.843 176.807 174.900 0.106 0.000 1.188 194 G CA 1.635 46.804 45.100 0.115 0.000 0.783 194 G HN 0.495 nan 8.290 nan 0.000 0.537 195 A N 1.132 124.032 122.820 0.134 0.000 2.024 195 A HA 0.236 4.557 4.320 0.001 0.000 0.220 195 A C 2.699 180.297 177.584 0.024 0.000 1.164 195 A CA 2.091 54.183 52.037 0.092 0.000 0.643 195 A CB -0.636 18.446 19.000 0.138 0.000 0.806 195 A HN 0.863 nan 8.150 nan 0.000 0.451 196 A N -0.736 122.149 122.820 0.109 0.000 2.178 196 A HA 0.005 4.326 4.320 0.001 0.000 0.218 196 A C 2.204 179.728 177.584 -0.101 0.000 1.157 196 A CA 1.626 53.640 52.037 -0.039 0.000 0.689 196 A CB -0.590 18.503 19.000 0.155 0.000 0.787 196 A HN 0.416 nan 8.150 nan 0.000 0.465 197 S N 0.011 115.696 115.700 -0.024 0.000 2.481 197 S HA -0.001 4.470 4.470 0.001 0.000 0.231 197 S C 0.738 175.288 174.600 -0.084 0.000 0.996 197 S CA 0.179 58.358 58.200 -0.035 0.000 0.942 197 S CB -0.079 63.128 63.200 0.012 0.000 0.768 197 S HN 0.581 nan 8.310 nan 0.000 0.520 198 E N 0.426 120.560 120.200 -0.110 0.000 2.373 198 E HA 0.169 4.520 4.350 0.001 0.000 0.263 198 E C 1.403 177.915 176.600 -0.147 0.000 1.073 198 E CA 0.032 56.366 56.400 -0.111 0.000 0.894 198 E CB 0.646 30.280 29.700 -0.109 0.000 1.008 198 E HN 0.272 nan 8.360 nan 0.000 0.420 199 G N 2.264 110.998 108.800 -0.111 0.000 2.450 199 G HA2 -0.268 3.693 3.960 0.001 0.000 0.220 199 G HA3 -0.268 3.693 3.960 0.001 0.000 0.220 199 G C 0.948 175.773 174.900 -0.125 0.000 1.130 199 G CA 0.502 45.547 45.100 -0.092 0.000 0.760 199 G HN 0.405 nan 8.290 nan 0.000 0.557 200 D N 0.893 121.191 120.400 -0.171 0.000 2.182 200 D HA -0.043 4.598 4.640 0.001 0.000 0.201 200 D C 2.746 178.833 176.300 -0.354 0.000 0.986 200 D CA 1.097 54.957 54.000 -0.233 0.000 0.847 200 D CB -0.311 40.367 40.800 -0.204 0.000 0.942 200 D HN 0.325 nan 8.370 nan 0.000 0.467 201 A N 0.147 122.698 122.820 -0.449 0.000 1.902 201 A HA -0.231 4.090 4.320 0.001 0.000 0.217 201 A C 2.055 179.109 177.584 -0.885 0.000 1.181 201 A CA 1.885 53.435 52.037 -0.812 0.000 0.623 201 A CB -0.848 17.610 19.000 -0.903 0.000 0.818 201 A HN 0.314 nan 8.150 nan 0.000 0.443 202 H N 0.130 118.837 119.070 -0.604 0.000 2.353 202 H HA 0.033 4.589 4.556 0.001 0.000 0.300 202 H C 2.136 177.314 175.328 -0.251 0.000 1.090 202 H CA 1.829 57.657 56.048 -0.366 0.000 1.327 202 H CB -0.310 29.380 29.762 -0.120 0.000 1.383 202 H HN 0.380 nan 8.280 nan 0.000 0.508 203 A N -0.026 122.633 122.820 -0.270 0.000 1.858 203 A HA -0.054 4.267 4.320 0.001 0.000 0.216 203 A C 2.745 180.120 177.584 -0.348 0.000 1.190 203 A CA 1.579 53.425 52.037 -0.318 0.000 0.617 203 A CB -1.431 17.327 19.000 -0.404 0.000 0.827 203 A HN 0.599 nan 8.150 nan 0.000 0.443 204 G N -1.004 107.579 108.800 -0.362 0.000 2.459 204 G HA2 -0.164 3.796 3.960 0.001 0.000 0.217 204 G HA3 -0.164 3.796 3.960 0.001 0.000 0.217 204 G C 1.349 176.240 174.900 -0.016 0.000 1.183 204 G CA 1.161 46.157 45.100 -0.173 0.000 0.776 204 G HN 0.336 nan 8.290 nan 0.000 0.552 205 F N 1.495 121.032 119.950 -0.689 0.000 2.095 205 F HA -0.094 4.434 4.527 0.001 0.000 0.298 205 F C 2.504 178.045 175.800 -0.432 0.000 1.104 205 F CA 1.134 58.599 58.000 -0.892 0.000 1.232 205 F CB -1.107 36.953 39.000 -1.568 0.000 0.987 205 F HN 0.173 nan 8.300 nan 0.000 0.475 206 N N -0.125 118.486 118.700 -0.147 0.000 2.106 206 N HA -0.180 4.561 4.740 0.001 0.000 0.188 206 N C 1.798 177.417 175.510 0.182 0.000 1.029 206 N CA 1.202 54.316 53.050 0.107 0.000 0.848 206 N CB -0.540 37.998 38.487 0.085 0.000 1.007 206 N HN 0.030 nan 8.380 nan 0.000 0.423 207 F N 1.061 120.980 119.950 -0.053 0.000 2.171 207 F HA 0.032 4.560 4.527 0.001 0.000 0.300 207 F C 2.392 178.208 175.800 0.028 0.000 1.090 207 F CA 0.930 58.915 58.000 -0.025 0.000 1.293 207 F CB -1.100 37.873 39.000 -0.045 0.000 1.013 207 F HN 0.093 nan 8.300 nan 0.000 0.486 208 A N -0.092 122.898 122.820 0.284 0.000 1.908 208 A HA -0.121 4.200 4.320 0.001 0.000 0.218 208 A C 2.450 180.118 177.584 0.140 0.000 1.181 208 A CA 2.115 54.288 52.037 0.227 0.000 0.627 208 A CB -1.281 17.938 19.000 0.366 0.000 0.818 208 A HN 0.314 nan 8.150 nan 0.000 0.445 209 A N -0.645 122.245 122.820 0.116 0.000 1.897 209 A HA -0.025 4.296 4.320 0.001 0.000 0.215 209 A C 2.450 180.059 177.584 0.041 0.000 1.181 209 A CA 2.346 54.421 52.037 0.064 0.000 0.620 209 A CB -1.251 17.793 19.000 0.072 0.000 0.821 209 A HN 0.776 nan 8.150 nan 0.000 0.443 210 T N -1.962 112.606 114.554 0.024 0.000 2.904 210 T HA 0.071 4.422 4.350 0.001 0.000 0.267 210 T C 1.476 176.169 174.700 -0.013 0.000 1.059 210 T CA 1.331 63.417 62.100 -0.024 0.000 1.137 210 T CB -0.343 68.467 68.868 -0.097 0.000 0.879 210 T HN 0.248 nan 8.240 nan 0.000 0.467 211 L N 0.420 121.656 121.223 0.022 0.000 2.607 211 L HA 0.348 4.688 4.340 0.001 0.000 0.228 211 L C 0.034 177.008 176.870 0.173 0.000 1.123 211 L CA -0.137 54.760 54.840 0.095 0.000 0.890 211 L CB -0.588 41.504 42.059 0.055 0.000 1.103 211 L HN 0.290 nan 8.230 nan 0.000 0.468 212 E N 0.129 120.390 120.200 0.102 0.000 2.560 212 E HA -0.201 4.150 4.350 0.001 0.000 0.158 212 E C -0.756 175.889 176.600 0.075 0.000 1.709 212 E CA -0.106 56.336 56.400 0.070 0.000 0.653 212 E CB -1.360 28.366 29.700 0.045 0.000 1.090 212 E HN 0.336 nan 8.360 nan 0.000 0.355 213 C N 2.573 121.919 119.300 0.076 0.000 2.382 213 C HA 0.470 4.931 4.460 0.001 0.000 0.327 213 C C -1.908 173.084 174.990 0.003 0.000 1.250 213 C CA -1.534 57.518 59.018 0.055 0.000 1.707 213 C CB 1.049 28.844 27.740 0.091 0.000 2.272 213 C HN 0.351 nan 8.230 nan 0.000 0.506 214 P HA 0.363 nan 4.420 nan 0.000 0.256 214 P C -0.721 176.535 177.300 -0.073 0.000 1.689 214 P CA 0.519 63.604 63.100 -0.025 0.000 1.124 214 P CB 0.212 31.893 31.700 -0.032 0.000 1.766 215 I N 3.139 123.638 120.570 -0.119 0.000 2.722 215 I HA 0.440 4.610 4.170 0.001 0.000 0.295 215 I C -1.303 174.632 176.117 -0.303 0.000 1.161 215 I CA -1.686 59.451 61.300 -0.271 0.000 1.032 215 I CB 2.330 40.050 38.000 -0.467 0.000 1.244 215 I HN -0.015 nan 8.210 nan 0.000 0.421 216 I N 7.021 127.420 120.570 -0.286 0.000 2.339 216 I HA 0.311 4.481 4.170 0.001 0.000 0.290 216 I C -1.092 174.885 176.117 -0.234 0.000 0.994 216 I CA -0.476 60.721 61.300 -0.171 0.000 1.191 216 I CB 1.188 39.139 38.000 -0.082 0.000 1.343 216 I HN 0.354 nan 8.210 nan 0.000 0.458 217 F N 6.477 126.444 119.950 0.028 0.000 2.411 217 F HA 0.323 4.850 4.527 0.001 0.000 0.355 217 F C -0.188 175.644 175.800 0.053 0.000 1.117 217 F CA -0.388 57.701 58.000 0.150 0.000 1.139 217 F CB 0.674 39.737 39.000 0.105 0.000 1.120 217 F HN 0.253 nan 8.300 nan 0.000 0.493 218 F N 4.544 124.463 119.950 -0.052 0.000 2.434 218 F HA 0.439 4.967 4.527 0.001 0.000 0.355 218 F C -0.679 174.777 175.800 -0.572 0.000 1.115 218 F CA -1.253 56.578 58.000 -0.281 0.000 1.010 218 F CB 0.688 39.413 39.000 -0.458 0.000 1.234 218 F HN 0.485 nan 8.300 nan 0.000 0.439 219 C N 7.625 126.539 119.300 -0.643 0.000 2.273 219 C HA 0.571 5.031 4.460 0.001 0.000 0.328 219 C C 0.093 174.926 174.990 -0.262 0.000 1.275 219 C CA -0.683 57.905 59.018 -0.716 0.000 1.704 219 C CB -0.295 27.156 27.740 -0.482 0.000 2.326 219 C HN 0.860 nan 8.230 nan 0.000 0.517 220 R N 4.614 125.082 120.500 -0.054 0.000 2.210 220 R HA 0.207 4.548 4.340 0.001 0.000 0.338 220 R C -0.182 176.128 176.300 0.016 0.000 1.062 220 R CA -0.054 56.088 56.100 0.071 0.000 0.902 220 R CB 0.281 30.671 30.300 0.151 0.000 1.050 220 R HN 0.655 nan 8.270 nan 0.000 0.461 221 N N 3.256 121.956 118.700 0.001 0.000 2.527 221 N HA 0.007 4.748 4.740 0.001 0.000 0.236 221 N C -0.496 175.010 175.510 -0.007 0.000 0.999 221 N CA -0.382 52.680 53.050 0.020 0.000 0.935 221 N CB 0.711 39.215 38.487 0.029 0.000 1.132 221 N HN 0.541 nan 8.380 nan 0.000 0.511 222 N N 2.635 121.323 118.700 -0.021 0.000 2.234 222 N HA 0.177 4.917 4.740 0.001 0.000 0.227 222 N C 1.014 176.416 175.510 -0.180 0.000 1.151 222 N CA 0.136 53.124 53.050 -0.103 0.000 0.865 222 N CB 0.113 38.554 38.487 -0.076 0.000 1.066 222 N HN 0.559 nan 8.380 nan 0.000 0.515 223 G N -1.007 107.708 108.800 -0.141 0.000 2.234 223 G HA2 -0.299 3.662 3.960 0.001 0.000 0.260 223 G HA3 -0.299 3.662 3.960 0.001 0.000 0.260 223 G C -0.540 174.041 174.900 -0.531 0.000 0.987 223 G CA 0.684 45.615 45.100 -0.282 0.000 0.625 223 G HN 0.435 nan 8.290 nan 0.000 0.532 224 Y N -0.326 119.917 120.300 -0.095 0.000 2.534 224 Y HA 0.659 5.209 4.550 0.001 0.000 0.345 224 Y C 0.086 175.959 175.900 -0.046 0.000 1.031 224 Y CA -0.468 57.586 58.100 -0.077 0.000 1.022 224 Y CB 2.271 40.693 38.460 -0.063 0.000 1.292 224 Y HN 0.605 nan 8.280 nan 0.000 0.459 225 A N 4.063 126.938 122.820 0.090 0.000 2.360 225 A HA 0.734 5.055 4.320 0.001 0.000 0.309 225 A C 0.320 177.845 177.584 -0.098 0.000 1.311 225 A CA -0.399 51.656 52.037 0.030 0.000 0.805 225 A CB -0.580 18.429 19.000 0.015 0.000 1.144 225 A HN 0.869 nan 8.150 nan 0.000 0.486 226 I N 0.549 121.000 120.570 -0.198 0.000 4.906 226 I HA -0.467 3.703 4.170 0.001 0.000 0.038 226 I C 2.223 178.048 176.117 -0.487 0.000 0.635 226 I CA 2.064 63.145 61.300 -0.365 0.000 0.215 226 I CB -1.219 36.489 38.000 -0.488 0.000 0.324 226 I HN 0.794 nan 8.210 nan 0.000 0.150 227 S N -0.152 115.110 115.700 -0.730 0.000 2.558 227 S HA 0.083 4.554 4.470 0.001 0.000 0.217 227 S C 0.615 174.966 174.600 -0.414 0.000 0.975 227 S CA 0.664 58.106 58.200 -1.264 0.000 0.912 227 S CB -0.254 62.422 63.200 -0.873 0.000 0.776 227 S HN 0.548 nan 8.310 nan 0.000 0.526 228 T N 5.915 120.366 114.554 -0.172 0.000 2.728 228 T HA 0.415 4.766 4.350 0.001 0.000 0.296 228 T C -2.581 172.108 174.700 -0.019 0.000 0.940 228 T CA -1.296 60.763 62.100 -0.068 0.000 1.013 228 T CB 1.356 70.171 68.868 -0.089 0.000 0.912 228 T HN 0.330 nan 8.240 nan 0.000 0.484 229 P HA 0.135 nan 4.420 nan 0.000 0.274 229 P C 1.168 178.285 177.300 -0.304 0.000 1.237 229 P CA -0.387 62.537 63.100 -0.293 0.000 0.793 229 P CB 0.605 32.196 31.700 -0.182 0.000 0.977 230 T N -2.593 111.724 114.554 -0.395 0.000 2.929 230 T HA -0.146 4.204 4.350 0.001 0.000 0.271 230 T C 1.735 176.055 174.700 -0.633 0.000 1.085 230 T CA 1.602 63.375 62.100 -0.545 0.000 1.125 230 T CB -1.353 67.199 68.868 -0.526 0.000 0.874 230 T HN 0.497 nan 8.240 nan 0.000 0.494 231 S N 1.747 117.228 115.700 -0.366 0.000 2.440 231 S HA -0.102 4.369 4.470 0.001 0.000 0.238 231 S C 1.659 176.131 174.600 -0.214 0.000 1.010 231 S CA 0.988 59.038 58.200 -0.251 0.000 0.972 231 S CB -0.438 62.681 63.200 -0.136 0.000 0.774 231 S HN 0.735 nan 8.310 nan 0.000 0.501 232 E N -0.277 119.794 120.200 -0.215 0.000 2.481 232 E HA 0.151 4.501 4.350 0.001 0.000 0.198 232 E C 1.696 178.203 176.600 -0.155 0.000 1.027 232 E CA -0.002 56.310 56.400 -0.146 0.000 0.900 232 E CB 0.126 29.766 29.700 -0.099 0.000 0.993 232 E HN 0.426 nan 8.360 nan 0.000 0.482 233 Q N 0.040 119.683 119.800 -0.262 0.000 2.297 233 Q HA 0.020 4.361 4.340 0.001 0.000 0.203 233 Q C -0.561 175.413 176.000 -0.043 0.000 0.931 233 Q CA 0.745 56.443 55.803 -0.175 0.000 0.885 233 Q CB 0.431 29.056 28.738 -0.187 0.000 0.991 233 Q HN 0.254 nan 8.270 nan 0.000 0.498 234 Y N -4.833 115.453 120.300 -0.023 0.000 2.702 234 Y HA 0.623 5.174 4.550 0.001 0.000 0.336 234 Y C -0.241 175.649 175.900 -0.016 0.000 1.203 234 Y CA -1.193 56.897 58.100 -0.017 0.000 1.072 234 Y CB 0.456 38.912 38.460 -0.006 0.000 1.327 234 Y HN -0.369 nan 8.280 nan 0.000 0.456 235 R N 0.709 121.357 120.500 0.246 0.000 2.509 235 R HA 0.334 4.675 4.340 0.001 0.000 0.297 235 R C 0.458 176.861 176.300 0.173 0.000 0.951 235 R CA 0.277 56.472 56.100 0.158 0.000 1.103 235 R CB 1.200 31.536 30.300 0.061 0.000 1.283 235 R HN 0.999 nan 8.270 nan 0.000 0.534 236 G N 0.460 109.374 108.800 0.190 0.000 2.588 236 G HA2 -0.018 3.942 3.960 0.001 0.000 0.281 236 G HA3 -0.018 3.942 3.960 0.001 0.000 0.281 236 G C -0.514 174.430 174.900 0.073 0.000 1.236 236 G CA -0.288 44.860 45.100 0.080 0.000 0.969 236 G HN -0.006 nan 8.290 nan 0.000 0.504 237 D N -0.124 120.278 120.400 0.003 0.000 2.671 237 D HA 0.410 5.050 4.640 0.001 0.000 0.228 237 D C 1.323 177.553 176.300 -0.117 0.000 1.102 237 D CA 1.237 55.235 54.000 -0.003 0.000 1.044 237 D CB -0.852 39.951 40.800 0.005 0.000 1.113 237 D HN 0.877 nan 8.370 nan 0.000 0.480 238 G N 1.750 110.365 108.800 -0.309 0.000 2.601 238 G HA2 -0.322 3.638 3.960 0.001 0.000 0.261 238 G HA3 -0.322 3.638 3.960 0.001 0.000 0.261 238 G C 0.690 175.248 174.900 -0.570 0.000 1.289 238 G CA -0.009 44.711 45.100 -0.632 0.000 0.920 238 G HN 0.346 nan 8.290 nan 0.000 0.571 239 I N 1.291 121.666 120.570 -0.326 0.000 2.867 239 I HA 0.239 4.410 4.170 0.001 0.000 0.265 239 I C 3.169 179.276 176.117 -0.016 0.000 1.162 239 I CA 1.856 63.084 61.300 -0.120 0.000 1.471 239 I CB -1.074 36.936 38.000 0.017 0.000 1.123 239 I HN 0.854 nan 8.210 nan 0.000 0.440 240 A N 0.668 123.461 122.820 -0.045 0.000 1.948 240 A HA -0.177 4.143 4.320 0.001 0.000 0.220 240 A C 2.419 179.997 177.584 -0.010 0.000 1.177 240 A CA 1.941 53.964 52.037 -0.024 0.000 0.636 240 A CB -0.945 18.036 19.000 -0.032 0.000 0.815 240 A HN 0.370 nan 8.150 nan 0.000 0.449 241 A N -0.734 122.070 122.820 -0.026 0.000 2.172 241 A HA -0.049 4.271 4.320 0.001 0.000 0.216 241 A C 2.107 179.698 177.584 0.012 0.000 1.154 241 A CA 1.080 53.109 52.037 -0.014 0.000 0.701 241 A CB -0.369 18.615 19.000 -0.027 0.000 0.789 241 A HN 0.579 nan 8.150 nan 0.000 0.465 242 R N -0.925 119.609 120.500 0.057 0.000 2.200 242 R HA 0.013 4.354 4.340 0.001 0.000 0.208 242 R C 2.311 178.760 176.300 0.247 0.000 1.033 242 R CA 0.661 56.851 56.100 0.150 0.000 1.000 242 R CB -0.311 30.149 30.300 0.267 0.000 0.906 242 R HN 0.486 nan 8.270 nan 0.000 0.462 243 G N 2.493 111.388 108.800 0.159 0.000 2.433 243 G HA2 -0.185 3.775 3.960 0.001 0.000 0.216 243 G HA3 -0.185 3.775 3.960 0.001 0.000 0.216 243 G C -0.937 174.017 174.900 0.090 0.000 1.186 243 G CA 0.500 45.660 45.100 0.099 0.000 0.779 243 G HN 0.226 nan 8.290 nan 0.000 0.543 244 P HA -0.060 nan 4.420 nan 0.000 0.216 244 P C 2.062 179.352 177.300 -0.015 0.000 1.150 244 P CA 1.690 64.784 63.100 -0.011 0.000 0.843 244 P CB -0.396 31.290 31.700 -0.024 0.000 0.787 245 G N -1.823 106.952 108.800 -0.042 0.000 2.448 245 G HA2 -0.241 3.719 3.960 0.001 0.000 0.219 245 G HA3 -0.241 3.719 3.960 0.001 0.000 0.219 245 G C 0.782 175.560 174.900 -0.203 0.000 1.127 245 G CA 0.488 45.500 45.100 -0.146 0.000 0.766 245 G HN 0.288 nan 8.290 nan 0.000 0.552 246 Y N 0.024 120.328 120.300 0.007 0.000 2.466 246 Y HA 0.345 4.896 4.550 0.001 0.000 0.272 246 Y C 1.997 177.878 175.900 -0.032 0.000 1.169 246 Y CA -0.124 57.977 58.100 0.002 0.000 1.285 246 Y CB 0.317 38.793 38.460 0.027 0.000 1.078 246 Y HN 0.244 nan 8.280 nan 0.000 0.523 247 G N 1.035 109.875 108.800 0.066 0.000 2.160 247 G HA2 -0.284 3.677 3.960 0.001 0.000 0.244 247 G HA3 -0.284 3.677 3.960 0.001 0.000 0.244 247 G C -0.134 174.738 174.900 -0.045 0.000 1.022 247 G CA -0.017 45.083 45.100 0.000 0.000 0.741 247 G HN 0.323 nan 8.290 nan 0.000 0.508 248 I N 0.922 121.464 120.570 -0.048 0.000 2.377 248 I HA 0.374 4.545 4.170 0.001 0.000 0.293 248 I C 1.088 177.076 176.117 -0.216 0.000 0.987 248 I CA -0.872 60.337 61.300 -0.150 0.000 1.185 248 I CB 1.373 39.287 38.000 -0.144 0.000 1.341 248 I HN 0.010 nan 8.210 nan 0.000 0.455 249 M N 5.007 124.360 119.600 -0.412 0.000 2.227 249 M HA 0.199 4.680 4.480 0.001 0.000 0.349 249 M C -0.281 175.882 176.300 -0.228 0.000 1.443 249 M CA 0.558 55.624 55.300 -0.389 0.000 1.110 249 M CB 0.360 32.550 32.600 -0.682 0.000 1.773 249 M HN 0.542 nan 8.290 nan 0.000 0.463 250 S N 4.110 119.754 115.700 -0.092 0.000 2.542 250 S HA 0.814 5.284 4.470 0.001 0.000 0.293 250 S C -0.796 173.797 174.600 -0.011 0.000 1.089 250 S CA -0.800 57.376 58.200 -0.040 0.000 0.961 250 S CB 2.556 65.727 63.200 -0.048 0.000 1.062 250 S HN 0.729 nan 8.310 nan 0.000 0.483 251 I N 1.311 121.874 120.570 -0.012 0.000 2.841 251 I HA 0.504 4.674 4.170 0.001 0.000 0.298 251 I C -1.304 174.798 176.117 -0.026 0.000 1.304 251 I CA -0.710 60.581 61.300 -0.014 0.000 1.019 251 I CB 1.927 39.918 38.000 -0.015 0.000 1.282 251 I HN 0.583 nan 8.210 nan 0.000 0.432 252 R N 6.151 126.654 120.500 0.004 0.000 2.445 252 R HA 0.773 5.114 4.340 0.001 0.000 0.308 252 R C -1.638 174.710 176.300 0.080 0.000 0.961 252 R CA -0.526 55.582 56.100 0.012 0.000 0.862 252 R CB 1.774 32.087 30.300 0.021 0.000 1.144 252 R HN 0.480 nan 8.270 nan 0.000 0.447 253 V N 0.277 120.229 119.914 0.064 0.000 2.914 253 V HA 0.418 4.539 4.120 0.001 0.000 0.314 253 V C -0.710 175.430 176.094 0.076 0.000 1.084 253 V CA -1.108 61.269 62.300 0.129 0.000 0.963 253 V CB 1.915 33.835 31.823 0.162 0.000 1.025 253 V HN 0.774 nan 8.190 nan 0.000 0.432 254 D N 2.682 123.122 120.400 0.067 0.000 2.342 254 D HA 0.294 4.935 4.640 0.001 0.000 0.260 254 D C 1.175 177.513 176.300 0.063 0.000 1.278 254 D CA 0.781 54.819 54.000 0.064 0.000 0.910 254 D CB 1.238 42.060 40.800 0.038 0.000 1.079 254 D HN 0.935 nan 8.370 nan 0.000 0.496 255 G N 3.578 112.420 108.800 0.071 0.000 2.920 255 G HA2 -0.162 3.799 3.960 0.001 0.000 0.208 255 G HA3 -0.162 3.799 3.960 0.001 0.000 0.208 255 G C 1.066 175.999 174.900 0.054 0.000 1.159 255 G CA -0.235 44.915 45.100 0.084 0.000 0.784 255 G HN 0.406 nan 8.290 nan 0.000 0.535 256 N N 0.706 119.438 118.700 0.053 0.000 2.322 256 N HA 0.065 4.806 4.740 0.001 0.000 0.194 256 N C -0.461 175.057 175.510 0.014 0.000 1.126 256 N CA 0.092 53.164 53.050 0.037 0.000 0.845 256 N CB 0.587 39.137 38.487 0.105 0.000 0.976 256 N HN 0.176 nan 8.380 nan 0.000 0.475 257 D N 0.650 121.050 120.400 -0.000 0.000 2.461 257 D HA 0.059 4.700 4.640 0.001 0.000 0.240 257 D C 1.460 177.707 176.300 -0.089 0.000 1.094 257 D CA -0.464 53.504 54.000 -0.053 0.000 0.868 257 D CB 1.188 41.966 40.800 -0.037 0.000 1.062 257 D HN -0.083 nan 8.370 nan 0.000 0.530 258 V N 2.301 122.083 119.914 -0.220 0.000 2.469 258 V HA -0.194 3.927 4.120 0.001 0.000 0.251 258 V C 1.775 177.785 176.094 -0.140 0.000 1.064 258 V CA 1.197 63.357 62.300 -0.234 0.000 1.066 258 V CB -1.085 30.515 31.823 -0.371 0.000 0.667 258 V HN 0.303 nan 8.190 nan 0.000 0.461 259 F N 1.814 121.749 119.950 -0.025 0.000 2.206 259 F HA 0.263 4.790 4.527 0.001 0.000 0.298 259 F C 2.740 178.582 175.800 0.071 0.000 1.090 259 F CA 0.866 58.861 58.000 -0.008 0.000 1.323 259 F CB -1.419 37.495 39.000 -0.143 0.000 1.028 259 F HN 0.240 nan 8.300 nan 0.000 0.492 260 A N 0.071 122.965 122.820 0.124 0.000 1.902 260 A HA -0.108 4.213 4.320 0.001 0.000 0.217 260 A C 2.417 180.145 177.584 0.238 0.000 1.181 260 A CA 1.956 54.010 52.037 0.028 0.000 0.623 260 A CB -1.207 17.666 19.000 -0.211 0.000 0.818 260 A HN 0.168 nan 8.150 nan 0.000 0.443 261 V N -1.449 118.585 119.914 0.199 0.000 2.307 261 V HA -0.274 3.846 4.120 0.001 0.000 0.245 261 V C 2.320 178.567 176.094 0.256 0.000 1.045 261 V CA 2.098 64.548 62.300 0.251 0.000 1.024 261 V CB -1.079 30.894 31.823 0.250 0.000 0.651 261 V HN 0.697 nan 8.190 nan 0.000 0.449 262 Y N 1.928 122.312 120.300 0.140 0.000 2.053 262 Y HA -0.310 4.241 4.550 0.001 0.000 0.277 262 Y C 2.576 178.559 175.900 0.138 0.000 1.159 262 Y CA 2.351 60.526 58.100 0.124 0.000 1.125 262 Y CB -0.446 38.102 38.460 0.148 0.000 0.969 262 Y HN 0.280 nan 8.280 nan 0.000 0.492 263 N N 0.332 119.204 118.700 0.286 0.000 2.104 263 N HA -0.201 4.539 4.740 0.001 0.000 0.190 263 N C 1.941 177.477 175.510 0.042 0.000 1.024 263 N CA 1.630 54.790 53.050 0.183 0.000 0.853 263 N CB -0.886 37.817 38.487 0.359 0.000 1.008 263 N HN 0.556 nan 8.380 nan 0.000 0.424 264 A N 0.018 122.909 122.820 0.119 0.000 1.902 264 A HA -0.101 4.219 4.320 0.001 0.000 0.217 264 A C 2.325 179.880 177.584 -0.048 0.000 1.181 264 A CA 1.982 54.034 52.037 0.026 0.000 0.623 264 A CB -0.997 18.057 19.000 0.090 0.000 0.818 264 A HN 0.334 nan 8.150 nan 0.000 0.443 265 T N -0.434 114.102 114.554 -0.030 0.000 2.777 265 T HA -0.105 4.245 4.350 0.001 0.000 0.266 265 T C 1.961 176.535 174.700 -0.211 0.000 1.040 265 T CA 1.526 63.582 62.100 -0.072 0.000 1.141 265 T CB -0.150 68.713 68.868 -0.009 0.000 0.868 265 T HN 0.603 nan 8.240 nan 0.000 0.444 266 K N 0.964 121.164 120.400 -0.333 0.000 2.026 266 K HA -0.197 4.124 4.320 0.001 0.000 0.208 266 K C 2.359 178.809 176.600 -0.250 0.000 1.048 266 K CA 1.734 57.810 56.287 -0.352 0.000 0.929 266 K CB -0.054 32.137 32.500 -0.516 0.000 0.713 266 K HN 0.236 nan 8.250 nan 0.000 0.439 267 E N 0.350 120.412 120.200 -0.230 0.000 2.072 267 E HA -0.099 4.251 4.350 0.001 0.000 0.190 267 E C 1.681 178.030 176.600 -0.418 0.000 0.982 267 E CA 1.413 57.669 56.400 -0.241 0.000 0.803 267 E CB -0.245 29.346 29.700 -0.182 0.000 0.755 267 E HN 0.378 nan 8.360 nan 0.000 0.453 268 A N 1.366 123.891 122.820 -0.492 0.000 1.883 268 A HA -0.251 4.069 4.320 0.001 0.000 0.217 268 A C 2.325 179.519 177.584 -0.650 0.000 1.186 268 A CA 1.907 53.425 52.037 -0.866 0.000 0.624 268 A CB -0.731 17.999 19.000 -0.449 0.000 0.822 268 A HN 0.282 nan 8.150 nan 0.000 0.444 269 R N -0.345 119.941 120.500 -0.356 0.000 2.080 269 R HA -0.193 4.147 4.340 0.001 0.000 0.236 269 R C 2.504 178.673 176.300 -0.218 0.000 1.137 269 R CA 1.821 57.778 56.100 -0.238 0.000 0.943 269 R CB -0.390 29.808 30.300 -0.169 0.000 0.846 269 R HN 0.612 nan 8.270 nan 0.000 0.431 270 R N 0.460 120.830 120.500 -0.216 0.000 2.094 270 R HA -0.172 4.169 4.340 0.001 0.000 0.239 270 R C 2.281 178.488 176.300 -0.156 0.000 1.137 270 R CA 2.068 58.073 56.100 -0.157 0.000 0.943 270 R CB -0.214 30.003 30.300 -0.138 0.000 0.850 270 R HN 0.254 nan 8.270 nan 0.000 0.433 271 R N -0.273 120.075 120.500 -0.252 0.000 2.090 271 R HA -0.006 4.334 4.340 0.001 0.000 0.228 271 R C 2.394 178.685 176.300 -0.015 0.000 1.110 271 R CA 1.068 57.083 56.100 -0.143 0.000 0.973 271 R CB -0.252 29.942 30.300 -0.178 0.000 0.869 271 R HN 0.328 nan 8.270 nan 0.000 0.440 272 A N 0.827 123.577 122.820 -0.116 0.000 1.873 272 A HA -0.097 4.223 4.320 0.001 0.000 0.215 272 A C 2.324 179.919 177.584 0.018 0.000 1.186 272 A CA 1.297 53.381 52.037 0.078 0.000 0.616 272 A CB -0.444 18.574 19.000 0.029 0.000 0.823 272 A HN 0.098 nan 8.150 nan 0.000 0.442 273 V N -0.258 119.632 119.914 -0.039 0.000 2.453 273 V HA -0.166 3.955 4.120 0.001 0.000 0.247 273 V C 2.977 179.057 176.094 -0.024 0.000 1.048 273 V CA 1.746 64.024 62.300 -0.037 0.000 1.049 273 V CB -1.141 30.650 31.823 -0.052 0.000 0.672 273 V HN 0.599 nan 8.190 nan 0.000 0.457 274 A N -0.039 122.768 122.820 -0.021 0.000 1.897 274 A HA -0.163 4.158 4.320 0.001 0.000 0.215 274 A C 2.083 179.671 177.584 0.006 0.000 1.181 274 A CA 1.676 53.707 52.037 -0.010 0.000 0.620 274 A CB -0.270 18.723 19.000 -0.012 0.000 0.821 274 A HN 0.615 nan 8.150 nan 0.000 0.443 275 E N -1.159 119.060 120.200 0.031 0.000 2.476 275 E HA 0.111 4.462 4.350 0.001 0.000 0.199 275 E C -0.602 176.018 176.600 0.033 0.000 1.021 275 E CA -0.127 56.297 56.400 0.041 0.000 0.907 275 E CB 0.027 29.774 29.700 0.078 0.000 0.974 275 E HN 0.671 nan 8.360 nan 0.000 0.489 276 N N 2.261 120.978 118.700 0.028 0.000 2.671 276 N HA -0.229 4.512 4.740 0.001 0.000 0.261 276 N C -0.903 174.627 175.510 0.033 0.000 1.053 276 N CA 0.566 53.624 53.050 0.014 0.000 0.732 276 N CB -0.707 37.772 38.487 -0.013 0.000 0.887 276 N HN 0.305 nan 8.380 nan 0.000 0.546 277 Q N -0.494 119.348 119.800 0.070 0.000 2.345 277 Q HA 0.594 4.935 4.340 0.001 0.000 0.275 277 Q C -3.198 172.846 176.000 0.075 0.000 1.063 277 Q CA -1.934 53.897 55.803 0.047 0.000 0.819 277 Q CB 3.068 31.817 28.738 0.020 0.000 1.356 277 Q HN -0.096 nan 8.270 nan 0.000 0.418 278 P HA 0.269 nan 4.420 nan 0.000 0.277 278 P C -1.256 175.965 177.300 -0.131 0.000 1.240 278 P CA -0.075 63.021 63.100 -0.006 0.000 0.798 278 P CB 0.495 32.225 31.700 0.050 0.000 0.979 279 F N 1.055 120.967 119.950 -0.063 0.000 2.551 279 F HA 0.465 4.992 4.527 0.001 0.000 0.316 279 F C -0.028 175.766 175.800 -0.011 0.000 1.089 279 F CA -0.947 57.027 58.000 -0.044 0.000 0.915 279 F CB 1.920 40.880 39.000 -0.065 0.000 1.186 279 F HN 0.083 nan 8.300 nan 0.000 0.456 280 L N 4.524 125.801 121.223 0.090 0.000 2.333 280 L HA 0.711 5.052 4.340 0.001 0.000 0.280 280 L C -1.351 175.510 176.870 -0.015 0.000 1.004 280 L CA -0.363 54.497 54.840 0.032 0.000 0.820 280 L CB 1.142 43.127 42.059 -0.123 0.000 1.247 280 L HN 0.487 nan 8.230 nan 0.000 0.416 281 I N 4.310 124.810 120.570 -0.116 0.000 2.389 281 I HA 0.393 4.563 4.170 0.001 0.000 0.288 281 I C -0.480 175.374 176.117 -0.439 0.000 0.999 281 I CA -0.469 60.663 61.300 -0.281 0.000 1.129 281 I CB 1.882 39.629 38.000 -0.421 0.000 1.288 281 I HN 0.643 nan 8.210 nan 0.000 0.444 282 E N 5.931 125.956 120.200 -0.292 0.000 2.092 282 E HA 0.608 4.958 4.350 0.001 0.000 0.271 282 E C -0.930 175.524 176.600 -0.243 0.000 0.919 282 E CA -0.691 55.553 56.400 -0.260 0.000 0.760 282 E CB 1.326 30.953 29.700 -0.122 0.000 1.106 282 E HN 0.712 nan 8.360 nan 0.000 0.408 283 A N 6.146 128.790 122.820 -0.294 0.000 2.252 283 A HA 0.421 4.742 4.320 0.001 0.000 0.309 283 A C -0.332 177.235 177.584 -0.028 0.000 1.285 283 A CA -0.713 51.250 52.037 -0.123 0.000 0.900 283 A CB 0.448 19.430 19.000 -0.031 0.000 1.157 283 A HN 0.619 nan 8.150 nan 0.000 0.536 284 M N 2.512 122.115 119.600 0.006 0.000 2.146 284 M HA 0.427 4.907 4.480 0.001 0.000 0.357 284 M C 0.497 176.804 176.300 0.011 0.000 1.261 284 M CA 0.407 55.719 55.300 0.020 0.000 1.106 284 M CB 0.228 32.862 32.600 0.057 0.000 1.612 284 M HN 0.841 nan 8.290 nan 0.000 0.470 285 T N 2.198 116.723 114.554 -0.047 0.000 2.618 285 T HA 0.648 4.999 4.350 0.001 0.000 0.293 285 T C -2.157 172.384 174.700 -0.265 0.000 1.093 285 T CA -0.406 61.627 62.100 -0.112 0.000 1.061 285 T CB 1.433 70.272 68.868 -0.049 0.000 1.498 285 T HN 0.551 nan 8.240 nan 0.000 0.494 286 Y N 0.917 120.931 120.300 -0.477 0.000 2.433 286 Y HA 0.604 5.154 4.550 0.001 0.000 0.337 286 Y C -0.265 175.498 175.900 -0.228 0.000 1.026 286 Y CA -0.914 56.846 58.100 -0.567 0.000 1.037 286 Y CB 1.496 39.127 38.460 -1.383 0.000 1.245 286 Y HN 0.618 nan 8.280 nan 0.000 0.443 287 R N 6.995 127.123 120.500 -0.620 0.000 2.325 287 R HA 0.242 4.583 4.340 0.001 0.000 0.323 287 R C 0.425 176.617 176.300 -0.181 0.000 1.177 287 R CA 0.296 56.229 56.100 -0.277 0.000 1.018 287 R CB -0.136 30.063 30.300 -0.169 0.000 1.070 287 R HN 0.999 nan 8.270 nan 0.000 0.495 288 I N 2.179 122.812 120.570 0.106 0.000 2.202 288 I HA -0.137 4.033 4.170 0.001 0.000 0.242 288 I C 1.635 177.833 176.117 0.135 0.000 1.091 288 I CA 1.159 62.616 61.300 0.262 0.000 1.368 288 I CB -0.313 37.868 38.000 0.302 0.000 1.058 288 I HN 0.602 nan 8.210 nan 0.000 0.410 289 G N -0.298 108.583 108.800 0.136 0.000 2.588 289 G HA2 0.142 4.103 3.960 0.001 0.000 0.278 289 G HA3 0.142 4.103 3.960 0.001 0.000 0.278 289 G C -0.134 174.686 174.900 -0.133 0.000 1.307 289 G CA -0.433 44.683 45.100 0.025 0.000 1.016 289 G HN 0.169 nan 8.290 nan 0.000 0.503 290 H N -1.391 117.695 119.070 0.028 0.000 2.730 290 H HA 0.010 4.566 4.556 0.001 0.000 0.376 290 H C 1.325 176.697 175.328 0.072 0.000 1.299 290 H CA 0.689 56.770 56.048 0.054 0.000 1.447 290 H CB 0.653 30.462 29.762 0.078 0.000 1.493 290 H HN 0.743 nan 8.280 nan 0.000 0.619 291 H N 0.676 119.865 119.070 0.200 0.000 2.353 291 H HA -0.099 4.457 4.556 0.001 0.000 0.300 291 H C 0.292 175.640 175.328 0.034 0.000 1.090 291 H CA 1.466 57.582 56.048 0.114 0.000 1.327 291 H CB 0.406 30.247 29.762 0.132 0.000 1.383 291 H HN 0.552 nan 8.280 nan 0.000 0.508 292 S N -2.983 112.683 115.700 -0.057 0.000 2.703 292 S HA 0.144 4.614 4.470 0.001 0.000 0.273 292 S C 0.994 175.568 174.600 -0.044 0.000 1.178 292 S CA -0.221 57.832 58.200 -0.245 0.000 0.838 292 S CB 0.698 63.756 63.200 -0.236 0.000 1.178 292 S HN 0.331 nan 8.310 nan 0.000 0.494 293 T N -0.712 113.731 114.554 -0.185 0.000 3.051 293 T HA 0.056 4.406 4.350 0.001 0.000 0.269 293 T C 1.293 175.993 174.700 -0.000 0.000 1.127 293 T CA 1.288 63.345 62.100 -0.071 0.000 1.107 293 T CB -0.694 68.048 68.868 -0.209 0.000 0.898 293 T HN 0.481 nan 8.240 nan 0.000 0.517 294 S N 1.092 116.852 115.700 0.100 0.000 2.593 294 S HA 0.180 4.650 4.470 0.001 0.000 0.217 294 S C 0.180 174.851 174.600 0.117 0.000 0.966 294 S CA -0.264 58.021 58.200 0.142 0.000 0.914 294 S CB -0.114 63.224 63.200 0.230 0.000 0.776 294 S HN 0.680 nan 8.310 nan 0.000 0.523 295 D N 1.414 121.883 120.400 0.115 0.000 2.362 295 D HA 0.321 4.962 4.640 0.001 0.000 0.247 295 D C -1.496 174.805 176.300 0.003 0.000 1.050 295 D CA -0.526 53.564 54.000 0.149 0.000 0.839 295 D CB 1.242 42.223 40.800 0.302 0.000 1.283 295 D HN -0.185 nan 8.370 nan 0.000 0.477 296 D N 1.711 122.120 120.400 0.015 0.000 2.472 296 D HA 0.111 4.752 4.640 0.001 0.000 0.234 296 D C 0.736 177.011 176.300 -0.043 0.000 1.088 296 D CA -0.413 53.539 54.000 -0.080 0.000 0.882 296 D CB 0.969 41.735 40.800 -0.057 0.000 1.037 296 D HN 0.265 nan 8.370 nan 0.000 0.520 297 S N 1.620 117.366 115.700 0.076 0.000 2.474 297 S HA -0.180 4.291 4.470 0.001 0.000 0.235 297 S C 1.853 176.051 174.600 -0.670 0.000 0.997 297 S CA 0.945 58.787 58.200 -0.597 0.000 0.949 297 S CB -0.358 62.613 63.200 -0.382 0.000 0.766 297 S HN 0.381 nan 8.310 nan 0.000 0.517 298 S N 1.983 117.548 115.700 -0.225 0.000 2.469 298 S HA 0.106 4.576 4.470 0.001 0.000 0.238 298 S C 1.860 176.368 174.600 -0.152 0.000 0.998 298 S CA 0.619 58.726 58.200 -0.155 0.000 0.957 298 S CB -0.729 62.451 63.200 -0.034 0.000 0.764 298 S HN 0.781 nan 8.310 nan 0.000 0.514 299 A N 0.587 123.307 122.820 -0.168 0.000 2.121 299 A HA 0.161 4.482 4.320 0.001 0.000 0.218 299 A C 1.670 179.291 177.584 0.062 0.000 1.154 299 A CA 1.026 53.050 52.037 -0.022 0.000 0.679 299 A CB -0.627 18.413 19.000 0.066 0.000 0.795 299 A HN 1.075 nan 8.150 nan 0.000 0.458 300 Y N -2.435 117.877 120.300 0.020 0.000 2.563 300 Y HA 0.416 4.966 4.550 0.001 0.000 0.273 300 Y C 0.219 176.131 175.900 0.019 0.000 1.034 300 Y CA -0.346 57.766 58.100 0.019 0.000 1.217 300 Y CB 0.055 38.521 38.460 0.010 0.000 1.380 300 Y HN 0.298 nan 8.280 nan 0.000 0.568 307 N N -0.065 118.708 118.700 0.122 0.000 2.270 307 N HA -0.118 4.623 4.740 0.001 0.000 0.181 307 N C 1.610 177.131 175.510 0.017 0.000 1.016 307 N CA 1.577 54.666 53.050 0.065 0.000 0.870 307 N CB -0.145 38.362 38.487 0.033 0.000 0.979 307 N HN 0.689 nan 8.380 nan 0.000 0.431 308 Y N -0.006 120.234 120.300 -0.101 0.000 2.069 308 Y HA -0.315 4.235 4.550 0.001 0.000 0.278 308 Y C 1.455 177.154 175.900 -0.334 0.000 1.175 308 Y CA 1.794 59.736 58.100 -0.263 0.000 1.134 308 Y CB -0.488 37.724 38.460 -0.414 0.000 0.965 308 Y HN 0.149 nan 8.280 nan 0.000 0.498 309 W N 0.427 121.628 121.300 -0.165 0.000 2.379 309 W HA -0.100 4.561 4.660 0.001 0.000 0.307 309 W C 2.397 178.868 176.519 -0.080 0.000 1.200 309 W CA 1.459 58.689 57.345 -0.191 0.000 1.297 309 W CB -0.805 28.532 29.460 -0.205 0.000 1.140 309 W HN 0.102 nan 8.180 nan 0.000 0.507 310 D N -0.069 120.456 120.400 0.208 0.000 2.182 310 D HA -0.180 4.460 4.640 0.001 0.000 0.201 310 D C 1.730 178.074 176.300 0.073 0.000 0.986 310 D CA 1.424 55.536 54.000 0.187 0.000 0.847 310 D CB 0.085 40.945 40.800 0.101 0.000 0.942 310 D HN -0.029 nan 8.370 nan 0.000 0.467 311 K N -1.235 119.140 120.400 -0.041 0.000 2.370 311 K HA 0.167 4.487 4.320 0.001 0.000 0.194 311 K C 1.613 178.131 176.600 -0.137 0.000 1.070 311 K CA 0.149 56.389 56.287 -0.079 0.000 0.998 311 K CB 0.596 33.050 32.500 -0.076 0.000 0.911 311 K HN -0.026 nan 8.250 nan 0.000 0.533 312 Q N -0.286 119.325 119.800 -0.316 0.000 2.423 312 Q HA 0.093 4.434 4.340 0.001 0.000 0.231 312 Q C -0.266 175.566 176.000 -0.279 0.000 0.894 312 Q CA 0.691 56.247 55.803 -0.412 0.000 0.938 312 Q CB 0.957 29.157 28.738 -0.896 0.000 1.079 312 Q HN 0.031 nan 8.270 nan 0.000 0.552 313 D N 0.536 120.814 120.400 -0.203 0.000 2.586 313 D HA 0.094 4.734 4.640 0.001 0.000 0.254 313 D C -1.495 174.923 176.300 0.198 0.000 1.248 313 D CA -0.094 53.903 54.000 -0.004 0.000 0.843 313 D CB 0.139 40.884 40.800 -0.092 0.000 1.332 313 D HN 0.014 nan 8.370 nan 0.000 0.523 314 H N 2.530 121.654 119.070 0.090 0.000 2.529 314 H HA 0.336 4.893 4.556 0.001 0.000 0.348 314 H C -1.885 173.492 175.328 0.081 0.000 1.079 314 H CA -1.784 54.326 56.048 0.104 0.000 1.198 314 H CB 2.672 32.473 29.762 0.065 0.000 1.521 314 H HN 0.032 nan 8.280 nan 0.000 0.514 315 P HA -0.126 nan 4.420 nan 0.000 0.216 315 P C 1.608 179.018 177.300 0.184 0.000 1.150 315 P CA 1.030 64.171 63.100 0.068 0.000 0.837 315 P CB 0.777 32.449 31.700 -0.048 0.000 0.786 316 I N -0.333 120.484 120.570 0.411 0.000 2.233 316 I HA -0.166 4.005 4.170 0.001 0.000 0.243 316 I C 2.490 178.733 176.117 0.210 0.000 1.093 316 I CA 1.298 62.751 61.300 0.256 0.000 1.380 316 I CB -0.805 37.283 38.000 0.146 0.000 1.067 316 I HN -0.049 nan 8.210 nan 0.000 0.413 317 S N 0.465 116.255 115.700 0.150 0.000 2.359 317 S HA -0.215 4.255 4.470 0.001 0.000 0.224 317 S C 2.076 176.721 174.600 0.074 0.000 1.035 317 S CA 1.344 59.561 58.200 0.028 0.000 1.018 317 S CB -0.365 62.874 63.200 0.065 0.000 0.876 317 S HN 0.332 nan 8.310 nan 0.000 0.448 318 R N 0.405 121.020 120.500 0.190 0.000 2.080 318 R HA -0.091 4.249 4.340 0.001 0.000 0.236 318 R C 2.341 178.742 176.300 0.169 0.000 1.137 318 R CA 1.443 57.673 56.100 0.216 0.000 0.943 318 R CB -0.507 29.871 30.300 0.130 0.000 0.846 318 R HN 0.316 nan 8.270 nan 0.000 0.431 319 L N 1.298 122.578 121.223 0.095 0.000 2.083 319 L HA -0.137 4.203 4.340 0.001 0.000 0.209 319 L C 2.450 179.346 176.870 0.044 0.000 1.083 319 L CA 1.659 56.536 54.840 0.062 0.000 0.752 319 L CB -0.550 41.519 42.059 0.017 0.000 0.899 319 L HN 0.125 nan 8.230 nan 0.000 0.433 320 R N -1.544 118.946 120.500 -0.015 0.000 2.083 320 R HA -0.220 4.121 4.340 0.001 0.000 0.237 320 R C 2.350 178.595 176.300 -0.092 0.000 1.137 320 R CA 1.779 57.752 56.100 -0.210 0.000 0.951 320 R CB -0.413 29.822 30.300 -0.107 0.000 0.851 320 R HN 0.518 nan 8.270 nan 0.000 0.434 321 H N -0.950 118.151 119.070 0.052 0.000 2.352 321 H HA -0.210 4.347 4.556 0.001 0.000 0.299 321 H C 1.848 177.200 175.328 0.040 0.000 1.097 321 H CA 1.890 57.966 56.048 0.046 0.000 1.311 321 H CB -0.690 29.105 29.762 0.056 0.000 1.377 321 H HN 0.369 nan 8.280 nan 0.000 0.504 322 Y N 1.362 121.725 120.300 0.105 0.000 2.145 322 Y HA -0.204 4.346 4.550 0.001 0.000 0.286 322 Y C 2.592 178.478 175.900 -0.023 0.000 1.145 322 Y CA 1.279 59.408 58.100 0.048 0.000 1.148 322 Y CB -0.633 37.895 38.460 0.113 0.000 0.981 322 Y HN 0.011 nan 8.280 nan 0.000 0.507 323 L N -0.444 120.799 121.223 0.034 0.000 2.042 323 L HA -0.268 4.073 4.340 0.001 0.000 0.210 323 L C 2.495 179.336 176.870 -0.049 0.000 1.076 323 L CA 1.456 56.281 54.840 -0.025 0.000 0.749 323 L CB -0.694 41.318 42.059 -0.079 0.000 0.893 323 L HN 0.330 nan 8.230 nan 0.000 0.432 324 L N -1.036 120.186 121.223 -0.003 0.000 2.017 324 L HA -0.203 4.137 4.340 0.001 0.000 0.208 324 L C 2.723 179.556 176.870 -0.061 0.000 1.073 324 L CA 1.186 56.040 54.840 0.024 0.000 0.745 324 L CB -0.532 41.566 42.059 0.066 0.000 0.894 324 L HN 0.170 nan 8.230 nan 0.000 0.432 325 S N -0.748 114.886 115.700 -0.111 0.000 2.402 325 S HA -0.291 4.180 4.470 0.001 0.000 0.233 325 S C 1.897 176.312 174.600 -0.307 0.000 1.030 325 S CA 1.462 59.553 58.200 -0.182 0.000 1.003 325 S CB -0.246 62.845 63.200 -0.182 0.000 0.813 325 S HN 0.355 nan 8.310 nan 0.000 0.477 326 Q N 0.366 119.872 119.800 -0.490 0.000 2.424 326 Q HA 0.223 4.564 4.340 0.001 0.000 0.204 326 Q C 1.214 176.948 176.000 -0.443 0.000 0.933 326 Q CA 0.660 56.041 55.803 -0.704 0.000 0.929 326 Q CB -0.258 27.675 28.738 -1.343 0.000 1.037 326 Q HN 0.524 nan 8.270 nan 0.000 0.511 327 G N -0.484 108.211 108.800 -0.177 0.000 2.179 327 G HA2 -0.214 3.746 3.960 0.001 0.000 0.257 327 G HA3 -0.214 3.746 3.960 0.001 0.000 0.257 327 G C 0.057 175.095 174.900 0.231 0.000 1.010 327 G CA 0.482 45.593 45.100 0.018 0.000 0.736 327 G HN 0.388 nan 8.290 nan 0.000 0.513 328 W N -0.840 120.477 121.300 0.028 0.000 3.278 328 W HA 0.546 5.207 4.660 0.002 0.000 0.308 328 W C 1.018 177.678 176.519 0.235 0.000 1.253 328 W CA -1.023 56.374 57.345 0.086 0.000 1.759 328 W CB -0.132 29.360 29.460 0.053 0.000 1.093 328 W HN 0.361 nan 8.180 nan 0.000 0.648 329 W N 1.537 122.897 121.300 0.099 0.000 3.146 329 W HA 0.291 4.951 4.660 0.001 0.000 0.319 329 W C -1.528 174.990 176.519 -0.001 0.000 1.258 329 W CA -0.671 56.678 57.345 0.008 0.000 1.189 329 W CB 1.646 31.049 29.460 -0.096 0.000 1.412 329 W HN -0.122 nan 8.180 nan 0.000 0.567 330 D N -0.081 120.168 120.400 -0.251 0.000 2.677 330 D HA 0.173 4.814 4.640 0.001 0.000 0.298 330 D C 0.492 176.630 176.300 -0.271 0.000 1.250 330 D CA -0.459 53.441 54.000 -0.166 0.000 0.888 330 D CB 0.807 41.539 40.800 -0.113 0.000 1.397 330 D HN 0.162 nan 8.370 nan 0.000 0.461 331 E N -0.354 119.770 120.200 -0.128 0.000 2.097 331 E HA -0.195 4.156 4.350 0.001 0.000 0.196 331 E C 1.383 177.895 176.600 -0.146 0.000 1.000 331 E CA 1.215 57.556 56.400 -0.097 0.000 0.804 331 E CB 0.079 29.753 29.700 -0.044 0.000 0.740 331 E HN 0.464 nan 8.360 nan 0.000 0.454 332 E N 0.434 120.532 120.200 -0.170 0.000 2.072 332 E HA -0.159 4.192 4.350 0.001 0.000 0.191 332 E C 2.142 178.597 176.600 -0.243 0.000 0.985 332 E CA 0.769 57.074 56.400 -0.159 0.000 0.801 332 E CB -0.136 29.491 29.700 -0.122 0.000 0.750 332 E HN 0.424 nan 8.360 nan 0.000 0.452 333 Q N 0.273 119.795 119.800 -0.463 0.000 2.124 333 Q HA -0.191 4.150 4.340 0.001 0.000 0.202 333 Q C 2.098 177.667 176.000 -0.717 0.000 0.977 333 Q CA 1.331 56.662 55.803 -0.788 0.000 0.850 333 Q CB -0.081 27.808 28.738 -1.414 0.000 0.901 333 Q HN 0.094 nan 8.270 nan 0.000 0.429 334 E N 1.427 121.283 120.200 -0.573 0.000 2.051 334 E HA -0.169 4.181 4.350 0.001 0.000 0.192 334 E C 1.650 178.355 176.600 0.175 0.000 0.991 334 E CA 1.433 57.911 56.400 0.129 0.000 0.799 334 E CB 0.070 29.904 29.700 0.225 0.000 0.748 334 E HN 0.116 nan 8.360 nan 0.000 0.449 335 K N -0.556 119.860 120.400 0.026 0.000 2.026 335 K HA -0.069 4.252 4.320 0.001 0.000 0.208 335 K C 2.085 178.712 176.600 0.044 0.000 1.048 335 K CA 1.133 57.438 56.287 0.030 0.000 0.929 335 K CB -0.217 32.275 32.500 -0.012 0.000 0.713 335 K HN 0.208 nan 8.250 nan 0.000 0.439 336 A N 0.995 123.835 122.820 0.034 0.000 1.930 336 A HA -0.188 4.133 4.320 0.001 0.000 0.217 336 A C 1.908 179.596 177.584 0.172 0.000 1.175 336 A CA 1.009 53.085 52.037 0.065 0.000 0.627 336 A CB -0.891 18.132 19.000 0.038 0.000 0.815 336 A HN 0.664 nan 8.150 nan 0.000 0.443 337 W N 0.879 122.231 121.300 0.086 0.000 2.381 337 W HA -0.175 4.486 4.660 0.001 0.000 0.301 337 W C 2.191 178.796 176.519 0.143 0.000 1.205 337 W CA 1.450 58.914 57.345 0.198 0.000 1.285 337 W CB -0.205 29.544 29.460 0.482 0.000 1.133 337 W HN 0.314 nan 8.180 nan 0.000 0.521 338 R N 0.484 120.989 120.500 0.008 0.000 2.096 338 R HA -0.236 4.104 4.340 0.001 0.000 0.240 338 R C 2.367 178.547 176.300 -0.202 0.000 1.139 338 R CA 2.222 58.234 56.100 -0.147 0.000 0.952 338 R CB -0.617 29.678 30.300 -0.008 0.000 0.854 338 R HN 0.119 nan 8.270 nan 0.000 0.436 339 K N 0.653 120.986 120.400 -0.110 0.000 2.025 339 K HA -0.204 4.116 4.320 0.001 0.000 0.207 339 K C 2.258 178.774 176.600 -0.140 0.000 1.049 339 K CA 1.490 57.718 56.287 -0.099 0.000 0.933 339 K CB 0.000 32.475 32.500 -0.042 0.000 0.714 339 K HN 0.128 nan 8.250 nan 0.000 0.438 340 Q N 0.430 120.143 119.800 -0.146 0.000 2.119 340 Q HA -0.130 4.211 4.340 0.001 0.000 0.201 340 Q C 1.947 177.766 176.000 -0.301 0.000 0.972 340 Q CA 1.955 57.672 55.803 -0.143 0.000 0.847 340 Q CB -0.007 28.725 28.738 -0.010 0.000 0.903 340 Q HN 0.464 nan 8.270 nan 0.000 0.433 341 S N -0.091 115.232 115.700 -0.628 0.000 2.383 341 S HA -0.135 4.335 4.470 0.001 0.000 0.227 341 S C 1.905 176.296 174.600 -0.347 0.000 1.026 341 S CA 0.867 58.666 58.200 -0.669 0.000 0.981 341 S CB -0.320 62.172 63.200 -1.180 0.000 0.818 341 S HN 0.239 nan 8.310 nan 0.000 0.472 342 R N 1.671 121.996 120.500 -0.292 0.000 2.083 342 R HA 0.065 4.405 4.340 0.001 0.000 0.237 342 R C 2.602 178.819 176.300 -0.138 0.000 1.137 342 R CA 1.715 57.704 56.100 -0.186 0.000 0.951 342 R CB -0.490 29.717 30.300 -0.155 0.000 0.851 342 R HN 0.525 nan 8.270 nan 0.000 0.434 343 R N -0.040 120.384 120.500 -0.126 0.000 2.081 343 R HA -0.099 4.242 4.340 0.001 0.000 0.235 343 R C 1.602 177.866 176.300 -0.061 0.000 1.131 343 R CA 1.369 57.422 56.100 -0.079 0.000 0.960 343 R CB 0.029 30.293 30.300 -0.062 0.000 0.856 343 R HN 0.018 nan 8.270 nan 0.000 0.436 344 K N 0.062 120.415 120.400 -0.077 0.000 2.057 344 K HA -0.077 4.243 4.320 0.001 0.000 0.207 344 K C 2.044 178.631 176.600 -0.022 0.000 1.049 344 K CA 1.036 57.297 56.287 -0.042 0.000 0.931 344 K CB -0.359 32.114 32.500 -0.044 0.000 0.714 344 K HN 0.103 nan 8.250 nan 0.000 0.440 345 V N 1.472 121.358 119.914 -0.046 0.000 2.307 345 V HA -0.221 3.899 4.120 0.001 0.000 0.245 345 V C 2.421 178.535 176.094 0.033 0.000 1.045 345 V CA 1.345 63.639 62.300 -0.009 0.000 1.024 345 V CB -0.382 31.409 31.823 -0.053 0.000 0.651 345 V HN 0.223 nan 8.190 nan 0.000 0.449 346 M N -0.388 119.202 119.600 -0.016 0.000 2.213 346 M HA -0.162 4.318 4.480 0.001 0.000 0.263 346 M C 2.102 178.457 176.300 0.092 0.000 1.062 346 M CA 1.512 56.820 55.300 0.012 0.000 1.105 346 M CB -1.203 31.366 32.600 -0.051 0.000 1.385 346 M HN 0.460 nan 8.290 nan 0.000 0.417 347 E N -0.035 120.192 120.200 0.044 0.000 2.072 347 E HA -0.100 4.250 4.350 0.001 0.000 0.191 347 E C 2.106 178.730 176.600 0.040 0.000 0.985 347 E CA 1.231 57.652 56.400 0.034 0.000 0.801 347 E CB -0.114 29.591 29.700 0.008 0.000 0.750 347 E HN 0.502 nan 8.360 nan 0.000 0.452 348 A N 0.969 123.821 122.820 0.053 0.000 1.902 348 A HA -0.199 4.122 4.320 0.001 0.000 0.217 348 A C 1.984 179.595 177.584 0.046 0.000 1.181 348 A CA 1.135 53.197 52.037 0.041 0.000 0.623 348 A CB -0.758 18.279 19.000 0.061 0.000 0.818 348 A HN 0.333 nan 8.150 nan 0.000 0.443 349 F N 0.943 120.868 119.950 -0.042 0.000 2.046 349 F HA -0.199 4.329 4.527 0.001 0.000 0.297 349 F C 2.263 177.983 175.800 -0.133 0.000 1.123 349 F CA 2.389 60.357 58.000 -0.053 0.000 1.199 349 F CB -0.388 38.608 39.000 -0.007 0.000 0.972 349 F HN 0.366 nan 8.300 nan 0.000 0.474 350 E N -0.276 119.987 120.200 0.106 0.000 2.070 350 E HA -0.346 4.004 4.350 0.001 0.000 0.197 350 E C 2.218 178.714 176.600 -0.174 0.000 1.004 350 E CA 1.616 57.996 56.400 -0.034 0.000 0.805 350 E CB -0.461 29.271 29.700 0.054 0.000 0.744 350 E HN 0.619 nan 8.360 nan 0.000 0.451 351 Q N 0.649 120.369 119.800 -0.132 0.000 2.084 351 Q HA -0.194 4.147 4.340 0.001 0.000 0.202 351 Q C 2.168 178.025 176.000 -0.238 0.000 0.978 351 Q CA 1.525 57.241 55.803 -0.145 0.000 0.844 351 Q CB -0.154 28.528 28.738 -0.093 0.000 0.898 351 Q HN 0.252 nan 8.270 nan 0.000 0.426 352 A N 1.048 123.667 122.820 -0.335 0.000 1.933 352 A HA -0.198 4.123 4.320 0.001 0.000 0.218 352 A C 1.805 178.933 177.584 -0.760 0.000 1.175 352 A CA 1.588 53.331 52.037 -0.489 0.000 0.628 352 A CB -0.493 18.202 19.000 -0.508 0.000 0.814 352 A HN 0.543 nan 8.150 nan 0.000 0.444 353 E N -0.554 119.095 120.200 -0.917 0.000 2.208 353 E HA -0.130 4.221 4.350 0.001 0.000 0.193 353 E C 2.084 178.465 176.600 -0.364 0.000 0.988 353 E CA 0.686 56.630 56.400 -0.759 0.000 0.828 353 E CB -0.127 29.204 29.700 -0.614 0.000 0.763 353 E HN 0.560 nan 8.360 nan 0.000 0.478 354 R N 0.981 121.308 120.500 -0.287 0.000 2.236 354 R HA 0.036 4.377 4.340 0.001 0.000 0.208 354 R C 0.597 176.805 176.300 -0.155 0.000 1.036 354 R CA 0.437 56.431 56.100 -0.177 0.000 1.001 354 R CB 0.143 30.361 30.300 -0.136 0.000 0.896 354 R HN -0.051 nan 8.270 nan 0.000 0.464 355 K N 1.641 121.934 120.400 -0.178 0.000 2.237 355 K HA 0.152 4.472 4.320 0.001 0.000 0.270 355 K C -2.209 174.320 176.600 -0.118 0.000 1.015 355 K CA -1.728 54.481 56.287 -0.128 0.000 0.949 355 K CB 0.495 32.923 32.500 -0.119 0.000 0.976 355 K HN -0.102 nan 8.250 nan 0.000 0.472 356 P HA 0.066 nan 4.420 nan 0.000 0.274 356 P C -0.844 176.380 177.300 -0.127 0.000 1.256 356 P CA -0.383 62.652 63.100 -0.109 0.000 0.795 356 P CB 0.588 32.249 31.700 -0.065 0.000 1.038 357 K N 0.643 120.896 120.400 -0.245 0.000 2.120 357 K HA 0.361 4.682 4.320 0.001 0.000 0.245 357 K C -2.108 174.453 176.600 -0.064 0.000 1.024 357 K CA -1.961 54.159 56.287 -0.278 0.000 0.906 357 K CB -1.176 30.833 32.500 -0.817 0.000 1.051 357 K HN 0.327 nan 8.250 nan 0.000 0.491 358 P HA 0.046 nan 4.420 nan 0.000 0.274 358 P C -0.220 177.225 177.300 0.241 0.000 1.256 358 P CA -0.518 62.659 63.100 0.128 0.000 0.795 358 P CB 0.377 32.149 31.700 0.120 0.000 1.038 359 N N 1.502 120.308 118.700 0.178 0.000 2.454 359 N HA -0.010 4.730 4.740 0.001 0.000 0.260 359 N C -1.612 174.004 175.510 0.176 0.000 1.218 359 N CA -1.140 52.017 53.050 0.179 0.000 0.904 359 N CB 0.037 38.594 38.487 0.117 0.000 1.065 359 N HN 0.157 nan 8.380 nan 0.000 0.462 360 P HA -0.108 nan 4.420 nan 0.000 0.221 360 P C 0.621 177.989 177.300 0.113 0.000 1.145 360 P CA 1.013 64.138 63.100 0.042 0.000 0.795 360 P CB 0.086 31.723 31.700 -0.104 0.000 0.775 361 N N -0.352 118.441 118.700 0.156 0.000 2.550 361 N HA -0.110 4.630 4.740 0.001 0.000 0.186 361 N C 1.244 176.910 175.510 0.261 0.000 1.110 361 N CA 0.834 54.039 53.050 0.259 0.000 0.912 361 N CB -1.561 37.012 38.487 0.143 0.000 0.968 361 N HN 0.194 nan 8.380 nan 0.000 0.448 362 L N 0.002 121.320 121.223 0.159 0.000 2.552 362 L HA 0.075 4.416 4.340 0.001 0.000 0.227 362 L C 1.670 178.578 176.870 0.063 0.000 1.146 362 L CA 0.182 55.093 54.840 0.118 0.000 0.858 362 L CB -0.389 41.729 42.059 0.097 0.000 0.969 362 L HN 0.254 nan 8.230 nan 0.000 0.451 363 L N -3.844 117.376 121.223 -0.005 0.000 2.376 363 L HA -0.018 4.322 4.340 0.001 0.000 0.219 363 L C 1.718 178.410 176.870 -0.296 0.000 1.133 363 L CA 1.650 56.365 54.840 -0.207 0.000 0.816 363 L CB -0.697 41.146 42.059 -0.361 0.000 0.933 363 L HN -0.056 nan 8.230 nan 0.000 0.449 364 F N 0.016 119.976 119.950 0.016 0.000 2.582 364 F HA 0.281 4.809 4.527 0.001 0.000 0.290 364 F C 1.790 177.612 175.800 0.035 0.000 1.115 364 F CA 0.150 58.164 58.000 0.022 0.000 1.445 364 F CB -0.386 38.626 39.000 0.020 0.000 1.126 364 F HN 0.153 nan 8.300 nan 0.000 0.574 365 S N -0.372 115.448 115.700 0.199 0.000 2.617 365 S HA 0.201 4.671 4.470 0.001 0.000 0.269 365 S C 0.275 174.929 174.600 0.090 0.000 1.292 365 S CA -0.383 57.900 58.200 0.139 0.000 1.010 365 S CB 1.100 64.367 63.200 0.112 0.000 0.944 365 S HN 0.366 nan 8.310 nan 0.000 0.536 366 D N -0.937 119.513 120.400 0.084 0.000 2.946 366 D HA -0.148 4.492 4.640 0.001 0.000 0.202 366 D C 1.010 177.315 176.300 0.008 0.000 1.068 366 D CA 0.997 55.028 54.000 0.051 0.000 1.011 366 D CB -1.991 38.831 40.800 0.036 0.000 1.105 366 D HN 0.342 nan 8.370 nan 0.000 0.425 367 V N -0.736 119.185 119.914 0.012 0.000 2.255 367 V HA -0.198 3.923 4.120 0.001 0.000 0.247 367 V C 1.286 177.186 176.094 -0.323 0.000 1.051 367 V CA 1.878 64.107 62.300 -0.118 0.000 1.018 367 V CB -0.336 31.466 31.823 -0.034 0.000 0.641 367 V HN 0.239 nan 8.190 nan 0.000 0.445 368 Y N -1.735 118.589 120.300 0.039 0.000 2.650 368 Y HA 0.332 4.883 4.550 0.001 0.000 0.331 368 Y C 1.403 177.324 175.900 0.035 0.000 1.082 368 Y CA -0.596 57.524 58.100 0.034 0.000 1.171 368 Y CB 0.928 39.407 38.460 0.031 0.000 1.326 368 Y HN -0.187 nan 8.280 nan 0.000 0.513 369 Q N 0.500 120.425 119.800 0.209 0.000 2.020 369 Q HA -0.164 4.176 4.340 0.001 0.000 0.202 369 Q C 0.004 176.075 176.000 0.119 0.000 0.982 369 Q CA 1.425 57.303 55.803 0.125 0.000 0.838 369 Q CB 0.122 28.918 28.738 0.097 0.000 0.899 369 Q HN 0.699 nan 8.270 nan 0.000 0.423 370 E N 0.371 120.644 120.200 0.122 0.000 2.249 370 E HA 0.207 4.557 4.350 0.001 0.000 0.280 370 E C -1.033 175.631 176.600 0.106 0.000 1.016 370 E CA -0.320 56.131 56.400 0.085 0.000 0.830 370 E CB 0.937 30.663 29.700 0.042 0.000 1.081 370 E HN 0.200 nan 8.360 nan 0.000 0.395 371 M N 5.672 125.326 119.600 0.090 0.000 2.194 371 M HA 0.196 4.676 4.480 0.001 0.000 0.347 371 M C -2.174 174.144 176.300 0.031 0.000 1.439 371 M CA -1.640 53.722 55.300 0.102 0.000 1.131 371 M CB 0.802 33.456 32.600 0.090 0.000 1.733 371 M HN 0.312 nan 8.290 nan 0.000 0.467 372 P HA 0.017 nan 4.420 nan 0.000 0.268 372 P C -0.223 177.057 177.300 -0.034 0.000 1.208 372 P CA 0.031 63.083 63.100 -0.080 0.000 0.777 372 P CB 0.633 32.240 31.700 -0.155 0.000 0.875 373 A N 2.236 125.029 122.820 -0.044 0.000 1.908 373 A HA -0.243 4.077 4.320 0.001 0.000 0.218 373 A C 1.938 179.505 177.584 -0.029 0.000 1.181 373 A CA 1.483 53.500 52.037 -0.034 0.000 0.627 373 A CB -0.968 18.011 19.000 -0.035 0.000 0.818 373 A HN 0.534 nan 8.150 nan 0.000 0.445 374 Q N -1.213 118.573 119.800 -0.023 0.000 2.224 374 Q HA -0.087 4.253 4.340 0.001 0.000 0.203 374 Q C 1.996 178.001 176.000 0.007 0.000 0.970 374 Q CA 1.044 56.842 55.803 -0.009 0.000 0.865 374 Q CB -0.370 28.367 28.738 -0.001 0.000 0.922 374 Q HN 0.595 nan 8.270 nan 0.000 0.445 375 L N 0.721 121.962 121.223 0.029 0.000 2.131 375 L HA -0.061 4.279 4.340 0.001 0.000 0.206 375 L C 2.461 179.312 176.870 -0.030 0.000 1.087 375 L CA 1.536 56.422 54.840 0.076 0.000 0.767 375 L CB -0.419 41.737 42.059 0.162 0.000 0.917 375 L HN 0.028 nan 8.230 nan 0.000 0.441 376 R N -0.173 120.294 120.500 -0.055 0.000 2.105 376 R HA -0.238 4.103 4.340 0.001 0.000 0.239 376 R C 2.400 178.598 176.300 -0.170 0.000 1.135 376 R CA 1.898 57.923 56.100 -0.125 0.000 0.967 376 R CB -0.258 30.000 30.300 -0.070 0.000 0.861 376 R HN 0.383 nan 8.270 nan 0.000 0.442 377 K N 0.263 120.598 120.400 -0.108 0.000 2.097 377 K HA -0.202 4.119 4.320 0.001 0.000 0.206 377 K C 1.974 178.497 176.600 -0.129 0.000 1.049 377 K CA 1.821 58.051 56.287 -0.096 0.000 0.933 377 K CB 0.041 32.511 32.500 -0.051 0.000 0.717 377 K HN 0.356 nan 8.250 nan 0.000 0.442 378 Q N 0.133 119.851 119.800 -0.135 0.000 2.123 378 Q HA -0.193 4.148 4.340 0.001 0.000 0.199 378 Q C 2.210 177.943 176.000 -0.446 0.000 0.966 378 Q CA 1.470 57.199 55.803 -0.124 0.000 0.845 378 Q CB -0.005 28.786 28.738 0.088 0.000 0.907 378 Q HN 0.456 nan 8.270 nan 0.000 0.439 379 Q N 1.246 120.481 119.800 -0.941 0.000 2.050 379 Q HA -0.228 4.113 4.340 0.001 0.000 0.202 379 Q C 1.562 177.239 176.000 -0.539 0.000 0.980 379 Q CA 1.476 56.437 55.803 -1.402 0.000 0.840 379 Q CB 0.124 28.210 28.738 -1.086 0.000 0.898 379 Q HN 0.381 nan 8.270 nan 0.000 0.424 380 E N -0.221 119.786 120.200 -0.323 0.000 2.110 380 E HA -0.173 4.178 4.350 0.001 0.000 0.193 380 E C 2.066 178.602 176.600 -0.106 0.000 0.988 380 E CA 1.087 57.389 56.400 -0.164 0.000 0.804 380 E CB -0.091 29.539 29.700 -0.115 0.000 0.745 380 E HN 0.227 nan 8.360 nan 0.000 0.458 381 S N 0.557 116.194 115.700 -0.106 0.000 2.359 381 S HA -0.164 4.307 4.470 0.001 0.000 0.224 381 S C 1.934 176.539 174.600 0.009 0.000 1.035 381 S CA 0.976 59.155 58.200 -0.034 0.000 1.018 381 S CB -0.175 63.006 63.200 -0.031 0.000 0.876 381 S HN 0.202 nan 8.310 nan 0.000 0.448 382 L N 1.798 123.015 121.223 -0.010 0.000 2.046 382 L HA 0.063 4.404 4.340 0.001 0.000 0.208 382 L C 2.417 179.315 176.870 0.046 0.000 1.077 382 L CA 2.138 57.009 54.840 0.053 0.000 0.747 382 L CB -1.185 40.959 42.059 0.142 0.000 0.896 382 L HN 0.304 nan 8.230 nan 0.000 0.432 383 A N -0.252 122.564 122.820 -0.007 0.000 1.883 383 A HA -0.252 4.068 4.320 0.001 0.000 0.217 383 A C 2.443 180.035 177.584 0.013 0.000 1.186 383 A CA 2.054 54.086 52.037 -0.008 0.000 0.624 383 A CB -0.617 18.363 19.000 -0.033 0.000 0.822 383 A HN 0.522 nan 8.150 nan 0.000 0.444 384 R N -1.951 118.565 120.500 0.027 0.000 2.081 384 R HA -0.159 4.182 4.340 0.001 0.000 0.235 384 R C 2.265 178.625 176.300 0.099 0.000 1.131 384 R CA 1.595 57.723 56.100 0.046 0.000 0.960 384 R CB -0.563 29.767 30.300 0.048 0.000 0.856 384 R HN 0.800 nan 8.270 nan 0.000 0.436 385 H N 0.969 120.068 119.070 0.049 0.000 2.352 385 H HA -0.063 4.494 4.556 0.001 0.000 0.299 385 H C 1.839 177.247 175.328 0.133 0.000 1.097 385 H CA 1.615 57.740 56.048 0.129 0.000 1.311 385 H CB -0.139 29.647 29.762 0.039 0.000 1.377 385 H HN 0.067 nan 8.280 nan 0.000 0.504 386 L N -0.151 121.069 121.223 -0.005 0.000 2.217 386 L HA -0.122 4.219 4.340 0.001 0.000 0.211 386 L C 2.406 179.244 176.870 -0.054 0.000 1.107 386 L CA 0.912 55.700 54.840 -0.086 0.000 0.783 386 L CB -0.318 41.684 42.059 -0.095 0.000 0.919 386 L HN 0.409 nan 8.230 nan 0.000 0.442 387 Q N -0.679 119.096 119.800 -0.041 0.000 2.119 387 Q HA -0.143 4.198 4.340 0.001 0.000 0.201 387 Q C 2.041 177.978 176.000 -0.105 0.000 0.972 387 Q CA 1.901 57.672 55.803 -0.053 0.000 0.847 387 Q CB -0.119 28.596 28.738 -0.037 0.000 0.903 387 Q HN 0.457 nan 8.270 nan 0.000 0.433 388 T N -0.713 113.743 114.554 -0.164 0.000 2.939 388 T HA -0.026 4.324 4.350 0.001 0.000 0.254 388 T C 0.678 175.082 174.700 -0.493 0.000 1.041 388 T CA 0.846 62.715 62.100 -0.385 0.000 1.142 388 T CB -0.021 68.503 68.868 -0.573 0.000 0.874 388 T HN 0.265 nan 8.240 nan 0.000 0.452 389 Y N 0.680 120.901 120.300 -0.133 0.000 2.555 389 Y HA 0.439 4.989 4.550 0.001 0.000 0.259 389 Y C 2.181 178.164 175.900 0.140 0.000 1.179 389 Y CA -0.948 57.164 58.100 0.021 0.000 1.230 389 Y CB -0.226 38.203 38.460 -0.052 0.000 1.146 389 Y HN 0.209 nan 8.280 nan 0.000 0.526 390 G N 1.073 109.948 108.800 0.124 0.000 2.485 390 G HA2 -0.324 3.637 3.960 0.001 0.000 0.221 390 G HA3 -0.324 3.637 3.960 0.001 0.000 0.221 390 G C 1.494 176.489 174.900 0.158 0.000 1.115 390 G CA 1.332 46.534 45.100 0.170 0.000 0.751 390 G HN 0.646 nan 8.290 nan 0.000 0.567 391 E N -0.194 119.975 120.200 -0.053 0.000 2.338 391 E HA -0.134 4.217 4.350 0.001 0.000 0.197 391 E C 1.314 177.773 176.600 -0.235 0.000 1.007 391 E CA 0.755 57.050 56.400 -0.175 0.000 0.849 391 E CB -0.394 29.132 29.700 -0.289 0.000 0.774 391 E HN 0.517 nan 8.360 nan 0.000 0.506 392 H N -0.601 118.505 119.070 0.060 0.000 2.533 392 H HA 0.161 4.717 4.556 0.001 0.000 0.271 392 H C -0.494 174.554 175.328 -0.468 0.000 1.000 392 H CA 0.317 56.259 56.048 -0.178 0.000 1.149 392 H CB -0.263 29.349 29.762 -0.250 0.000 1.375 392 H HN 0.206 nan 8.280 nan 0.000 0.582 393 Y N 0.498 120.864 120.300 0.110 0.000 2.524 393 Y HA 0.300 4.851 4.550 0.001 0.000 0.344 393 Y C -1.828 174.125 175.900 0.088 0.000 1.012 393 Y CA -2.983 55.166 58.100 0.080 0.000 1.068 393 Y CB 1.444 39.933 38.460 0.048 0.000 1.249 393 Y HN -0.121 nan 8.280 nan 0.000 0.468 394 P HA 0.136 nan 4.420 nan 0.000 0.237 394 P C 0.510 178.075 177.300 0.442 0.000 1.723 394 P CA 0.380 63.676 63.100 0.327 0.000 0.882 394 P CB -0.259 31.627 31.700 0.310 0.000 1.810 395 L N 0.578 121.981 121.223 0.299 0.000 2.187 395 L HA -0.184 4.157 4.340 0.001 0.000 0.213 395 L C 1.868 178.919 176.870 0.301 0.000 1.100 395 L CA 1.623 56.619 54.840 0.261 0.000 0.765 395 L CB -0.685 41.464 42.059 0.150 0.000 0.904 395 L HN 0.170 nan 8.230 nan 0.000 0.437 396 D N -2.162 118.383 120.400 0.242 0.000 2.371 396 D HA -0.188 4.452 4.640 0.001 0.000 0.221 396 D C 1.704 178.026 176.300 0.035 0.000 0.986 396 D CA 0.981 55.047 54.000 0.111 0.000 0.899 396 D CB -0.515 40.299 40.800 0.023 0.000 0.902 396 D HN 0.425 nan 8.370 nan 0.000 0.530 397 H N -1.198 117.983 119.070 0.184 0.000 2.548 397 H HA 0.161 4.717 4.556 0.001 0.000 0.265 397 H C -0.232 174.970 175.328 -0.210 0.000 0.969 397 H CA 0.255 56.296 56.048 -0.013 0.000 1.155 397 H CB 0.264 29.983 29.762 -0.071 0.000 1.394 397 H HN 0.128 nan 8.280 nan 0.000 0.570 398 F N 0.777 120.803 119.950 0.127 0.000 2.520 398 F HA 0.170 4.698 4.527 0.001 0.000 0.322 398 F C 0.457 176.291 175.800 0.056 0.000 1.103 398 F CA -1.328 56.727 58.000 0.092 0.000 0.926 398 F CB 1.331 40.389 39.000 0.097 0.000 1.154 398 F HN -0.151 nan 8.300 nan 0.000 0.453 399 D N 2.518 123.027 120.400 0.181 0.000 2.443 399 D HA 0.111 4.752 4.640 0.001 0.000 0.234 399 D C -0.386 175.994 176.300 0.134 0.000 1.172 399 D CA 0.777 54.849 54.000 0.119 0.000 0.878 399 D CB 0.673 41.527 40.800 0.090 0.000 1.204 399 D HN 0.372 nan 8.370 nan 0.000 0.453 400 K N 0.000 120.452 120.400 0.086 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 0.058 0.000 1.064 400 K HN 0.000 nan 8.250 nan 0.000 0.543