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 1hg0_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADKLPNIVIL ATGGTIAGSA ATGTQTTGYK AGALGVDTLI NAVPEVKKLA DATA SEQUENCE NVKGEQFSNM ASENMTGDVV LKLSQRVNEL LARDDVDGVV ITHGTDTVEE DATA SEQUENCE SAYFLHLTVK SDKPVVFVAA MRPATAISAD GPMNLLEAVR VAGDKQSRGR DATA SEQUENCE GVMVVINDRI GSARYITKTN ASTLDTFRAN EEGYLGVIIG NRIYYQNRID DATA SEQUENCE KLHTTRSVFD VRGLTSLPKV DILYGYQDDP EYLYDAAIQH GVKGIVYAGM DATA SEQUENCE GAGSVSVRGI AGMRKALEKG VVVMRSTRTG NGIVPPDEEL PGLVSDSLNP DATA SEQUENCE AHARILLMLA LTRTSDPKVI QEYFHTY 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.583 177.584 -0.001 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 1 A CB 0.000 18.999 19.000 -0.001 0.000 0.831 2 D N 1.531 121.930 120.400 -0.001 0.000 2.396 2 D HA 0.517 5.157 4.640 0.000 0.000 0.225 2 D C -0.481 175.818 176.300 -0.002 0.000 1.121 2 D CA 0.333 54.332 54.000 -0.002 0.000 0.853 2 D CB 1.061 41.860 40.800 -0.002 0.000 1.043 2 D HN 0.431 nan 8.370 nan 0.000 0.500 3 K N 1.127 121.526 120.400 -0.002 0.000 2.533 3 K HA 0.282 4.602 4.320 0.000 0.000 0.284 3 K C -0.966 175.632 176.600 -0.002 0.000 1.025 3 K CA -0.928 55.358 56.287 -0.002 0.000 0.900 3 K CB 1.888 34.386 32.500 -0.002 0.000 1.519 3 K HN 0.056 nan 8.250 nan 0.000 0.432 4 L N 3.265 124.486 121.223 -0.003 0.000 2.514 4 L HA 0.123 4.463 4.340 0.000 0.000 0.280 4 L C -1.900 174.968 176.870 -0.003 0.000 1.223 4 L CA -1.066 53.772 54.840 -0.003 0.000 0.864 4 L CB -0.755 41.302 42.059 -0.004 0.000 1.118 4 L HN 0.462 nan 8.230 nan 0.000 0.494 5 P HA 0.092 nan 4.420 nan 0.000 0.278 5 P C -0.884 176.414 177.300 -0.003 0.000 1.238 5 P CA -0.577 62.522 63.100 -0.002 0.000 0.794 5 P CB 0.685 32.385 31.700 -0.000 0.000 0.955 6 N N 2.929 121.627 118.700 -0.004 0.000 2.411 6 N HA 0.231 4.971 4.740 0.000 0.000 0.259 6 N C -0.204 175.302 175.510 -0.007 0.000 1.103 6 N CA -0.026 53.021 53.050 -0.005 0.000 0.954 6 N CB 0.416 38.901 38.487 -0.004 0.000 1.085 6 N HN 0.323 nan 8.380 nan 0.000 0.485 7 I N 2.389 122.953 120.570 -0.010 0.000 2.433 7 I HA 0.323 4.493 4.170 0.000 0.000 0.292 7 I C 0.060 176.166 176.117 -0.018 0.000 1.001 7 I CA -0.865 60.427 61.300 -0.015 0.000 1.119 7 I CB 1.793 39.784 38.000 -0.015 0.000 1.289 7 I HN 0.006 nan 8.210 nan 0.000 0.438 8 V N 6.968 126.867 119.914 -0.024 0.000 2.394 8 V HA 0.429 4.550 4.120 0.000 0.000 0.282 8 V C 0.292 176.362 176.094 -0.041 0.000 1.031 8 V CA -0.531 61.753 62.300 -0.026 0.000 0.881 8 V CB 2.031 33.840 31.823 -0.024 0.000 0.982 8 V HN 0.419 nan 8.190 nan 0.000 0.451 9 I N 5.966 126.515 120.570 -0.034 0.000 2.306 9 I HA 0.258 4.428 4.170 0.000 0.000 0.288 9 I C -0.639 175.454 176.117 -0.039 0.000 1.036 9 I CA -0.523 60.751 61.300 -0.044 0.000 1.221 9 I CB 1.301 39.282 38.000 -0.031 0.000 1.385 9 I HN 0.351 nan 8.210 nan 0.000 0.472 10 L N 7.269 128.451 121.223 -0.069 0.000 2.270 10 L HA 0.504 4.845 4.340 0.000 0.000 0.286 10 L C 0.432 177.275 176.870 -0.045 0.000 1.059 10 L CA -0.197 54.611 54.840 -0.053 0.000 0.839 10 L CB 0.697 42.684 42.059 -0.118 0.000 1.221 10 L HN 0.613 nan 8.230 nan 0.000 0.431 11 A N 2.755 125.585 122.820 0.016 0.000 2.327 11 A HA 0.567 4.887 4.320 0.000 0.000 0.283 11 A C 0.908 178.542 177.584 0.085 0.000 1.127 11 A CA 0.328 52.381 52.037 0.027 0.000 0.810 11 A CB 0.339 19.353 19.000 0.023 0.000 1.066 11 A HN 0.844 nan 8.150 nan 0.000 0.492 12 T N -1.238 113.350 114.554 0.057 0.000 3.016 12 T HA 0.540 4.890 4.350 0.000 0.000 0.271 12 T C 0.886 175.586 174.700 -0.000 0.000 0.968 12 T CA 1.110 63.261 62.100 0.085 0.000 0.891 12 T CB -0.183 68.718 68.868 0.055 0.000 1.149 12 T HN 2.503 nan 8.240 nan 0.000 0.524 13 G N 0.217 109.009 108.800 -0.012 0.000 2.250 13 G HA2 0.447 4.407 3.960 0.000 0.000 0.196 13 G HA3 0.447 4.407 3.960 0.000 0.000 0.196 13 G C 0.210 175.100 174.900 -0.016 0.000 1.308 13 G CA 0.078 45.167 45.100 -0.019 0.000 1.207 13 G HN 1.929 nan 8.290 nan 0.000 0.505 14 G N -2.853 105.945 108.800 -0.005 0.000 2.712 14 G HA2 0.268 4.228 3.960 0.000 0.000 0.683 14 G HA3 0.268 4.228 3.960 0.000 0.000 0.683 14 G C 0.806 175.725 174.900 0.032 0.000 1.320 14 G CA 0.691 45.811 45.100 0.033 0.000 0.847 14 G HN 1.854 nan 8.290 nan 0.000 0.553 15 T N 0.266 114.835 114.554 0.024 0.000 2.915 15 T HA -0.064 4.286 4.350 0.000 0.000 0.269 15 T C 2.431 177.053 174.700 -0.130 0.000 1.071 15 T CA 1.530 63.555 62.100 -0.126 0.000 1.132 15 T CB -0.170 68.557 68.868 -0.235 0.000 0.878 15 T HN 0.620 nan 8.240 nan 0.000 0.479 16 I N 0.597 121.137 120.570 -0.050 0.000 2.700 16 I HA -0.096 4.074 4.170 0.000 0.000 0.261 16 I C 1.709 177.803 176.117 -0.038 0.000 1.219 16 I CA 0.839 62.115 61.300 -0.040 0.000 1.463 16 I CB -0.089 37.907 38.000 -0.007 0.000 1.092 16 I HN 0.177 nan 8.210 nan 0.000 0.452 17 A N -0.103 122.699 122.820 -0.030 0.000 2.589 17 A HA 0.525 4.845 4.320 0.000 0.000 0.283 17 A C 0.793 178.368 177.584 -0.015 0.000 1.187 17 A CA 0.107 52.133 52.037 -0.018 0.000 0.957 17 A CB -0.392 18.606 19.000 -0.003 0.000 1.175 17 A HN 0.384 nan 8.150 nan 0.000 0.532 18 G N -0.123 108.651 108.800 -0.044 0.000 2.535 18 G HA2 0.551 4.511 3.960 0.000 0.000 0.303 18 G HA3 0.551 4.511 3.960 0.000 0.000 0.303 18 G C -0.067 174.819 174.900 -0.024 0.000 1.237 18 G CA 0.307 45.397 45.100 -0.017 0.000 0.986 18 G HN 1.069 nan 8.290 nan 0.000 0.494 19 S N -2.225 113.501 115.700 0.044 0.000 2.565 19 S HA 0.818 5.288 4.470 0.000 0.000 0.269 19 S C -0.612 174.053 174.600 0.109 0.000 1.153 19 S CA -0.105 58.121 58.200 0.044 0.000 0.835 19 S CB 1.511 64.729 63.200 0.030 0.000 1.122 19 S HN 1.971 nan 8.310 nan 0.000 0.462 20 A N 0.649 123.519 122.820 0.084 0.000 2.530 20 A HA 0.975 5.295 4.320 0.000 0.000 0.288 20 A C 1.019 178.636 177.584 0.054 0.000 1.172 20 A CA -0.492 51.603 52.037 0.096 0.000 0.733 20 A CB 0.544 19.619 19.000 0.126 0.000 1.320 20 A HN 1.909 nan 8.150 nan 0.000 0.419 21 A N -0.233 122.614 122.820 0.046 0.000 1.883 21 A HA 0.258 4.578 4.320 0.000 0.000 0.217 21 A C 1.371 178.971 177.584 0.026 0.000 1.186 21 A CA 2.594 54.648 52.037 0.030 0.000 0.624 21 A CB -0.915 18.099 19.000 0.024 0.000 0.822 21 A HN 1.813 nan 8.150 nan 0.000 0.444 22 T N -6.072 108.500 114.554 0.029 0.000 2.858 22 T HA 0.567 4.917 4.350 0.000 0.000 0.285 22 T C 1.012 175.727 174.700 0.025 0.000 1.052 22 T CA 0.040 62.154 62.100 0.023 0.000 1.009 22 T CB 1.322 70.202 68.868 0.020 0.000 1.241 22 T HN 0.365 nan 8.240 nan 0.000 0.542 23 G N -0.159 108.652 108.800 0.018 0.000 2.623 23 G HA2 0.060 4.020 3.960 0.000 0.000 0.214 23 G HA3 0.060 4.020 3.960 0.000 0.000 0.214 23 G C 1.261 176.172 174.900 0.019 0.000 1.138 23 G CA 0.851 45.960 45.100 0.015 0.000 0.794 23 G HN 0.981 nan 8.290 nan 0.000 0.535 24 T N -2.345 112.222 114.554 0.022 0.000 3.107 24 T HA 0.200 4.550 4.350 0.000 0.000 0.249 24 T C 0.971 175.692 174.700 0.034 0.000 1.096 24 T CA -0.130 61.984 62.100 0.023 0.000 1.012 24 T CB 0.161 69.040 68.868 0.018 0.000 0.977 24 T HN 0.291 nan 8.240 nan 0.000 0.527 25 Q N 2.377 122.204 119.800 0.045 0.000 2.377 25 Q HA 0.264 4.604 4.340 0.000 0.000 0.249 25 Q C 0.607 176.671 176.000 0.106 0.000 1.005 25 Q CA -0.265 55.579 55.803 0.068 0.000 0.912 25 Q CB 0.695 29.474 28.738 0.069 0.000 1.223 25 Q HN 0.467 nan 8.270 nan 0.000 0.459 26 T N -0.589 114.031 114.554 0.111 0.000 3.081 26 T HA 0.101 4.451 4.350 0.000 0.000 0.250 26 T C 0.644 175.521 174.700 0.296 0.000 1.100 26 T CA 0.476 62.665 62.100 0.149 0.000 1.038 26 T CB 0.064 68.988 68.868 0.092 0.000 0.962 26 T HN 0.607 nan 8.240 nan 0.000 0.516 27 T N -2.812 111.878 114.554 0.227 0.000 2.838 27 T HA 0.607 4.957 4.350 0.000 0.000 0.292 27 T C 0.758 175.414 174.700 -0.073 0.000 1.113 27 T CA -0.276 61.879 62.100 0.092 0.000 1.008 27 T CB 1.217 70.090 68.868 0.009 0.000 1.259 27 T HN 0.707 nan 8.240 nan 0.000 0.520 28 G N 1.172 109.762 108.800 -0.351 0.000 2.295 28 G HA2 -0.150 3.810 3.960 0.000 0.000 0.287 28 G HA3 -0.150 3.810 3.960 0.000 0.000 0.287 28 G C -0.268 174.515 174.900 -0.195 0.000 1.055 28 G CA 0.654 45.595 45.100 -0.265 0.000 0.922 28 G HN 1.277 nan 8.290 nan 0.000 0.503 29 Y N -2.484 117.819 120.300 0.006 0.000 2.568 29 Y HA 0.852 5.402 4.550 0.000 0.000 0.327 29 Y C 0.271 176.175 175.900 0.006 0.000 1.163 29 Y CA -2.558 55.546 58.100 0.007 0.000 1.219 29 Y CB 1.106 39.572 38.460 0.010 0.000 1.308 29 Y HN -0.094 nan 8.280 nan 0.000 0.503 30 K N 1.913 122.456 120.400 0.238 0.000 2.299 30 K HA 0.558 4.878 4.320 0.000 0.000 0.268 30 K C -0.522 176.195 176.600 0.195 0.000 1.075 30 K CA -0.341 56.037 56.287 0.151 0.000 0.936 30 K CB 0.997 33.544 32.500 0.079 0.000 1.228 30 K HN 0.922 nan 8.250 nan 0.000 0.454 31 A N 0.945 123.902 122.820 0.229 0.000 2.462 31 A HA 0.452 4.772 4.320 0.000 0.000 0.243 31 A C 1.048 178.679 177.584 0.080 0.000 1.076 31 A CA 0.726 52.867 52.037 0.172 0.000 0.773 31 A CB -0.112 19.004 19.000 0.193 0.000 1.010 31 A HN 0.877 nan 8.150 nan 0.000 0.493 32 G N 0.359 109.187 108.800 0.047 0.000 2.256 32 G HA2 0.124 4.084 3.960 0.000 0.000 0.272 32 G HA3 0.124 4.084 3.960 0.000 0.000 0.272 32 G C 0.620 175.533 174.900 0.021 0.000 1.076 32 G CA 0.557 45.672 45.100 0.023 0.000 0.882 32 G HN 2.051 nan 8.290 nan 0.000 0.497 33 A N -1.249 121.586 122.820 0.025 0.000 2.390 33 A HA 0.720 5.040 4.320 0.000 0.000 0.232 33 A C 0.525 178.116 177.584 0.011 0.000 1.233 33 A CA 0.549 52.598 52.037 0.021 0.000 0.907 33 A CB 0.412 19.430 19.000 0.031 0.000 0.967 33 A HN 0.645 nan 8.150 nan 0.000 0.512 34 L N -0.249 120.978 121.223 0.007 0.000 2.346 34 L HA 0.642 4.982 4.340 0.000 0.000 0.276 34 L C 0.785 177.656 176.870 0.001 0.000 1.006 34 L CA -0.570 54.272 54.840 0.002 0.000 0.817 34 L CB 1.289 43.347 42.059 -0.002 0.000 1.272 34 L HN 0.161 nan 8.230 nan 0.000 0.421 35 G N 0.722 109.522 108.800 0.000 0.000 2.539 35 G HA2 0.338 4.298 3.960 0.000 0.000 0.258 35 G HA3 0.338 4.298 3.960 0.000 0.000 0.258 35 G C 0.988 175.888 174.900 0.000 0.000 1.202 35 G CA -0.218 44.883 45.100 0.001 0.000 0.851 35 G HN 0.533 nan 8.290 nan 0.000 0.556 36 V N 0.745 120.661 119.914 0.003 0.000 2.469 36 V HA -0.175 3.945 4.120 0.000 0.000 0.251 36 V C 2.265 178.357 176.094 -0.002 0.000 1.064 36 V CA 2.879 65.180 62.300 0.001 0.000 1.066 36 V CB -0.612 31.214 31.823 0.005 0.000 0.667 36 V HN 0.783 nan 8.190 nan 0.000 0.461 37 D N -0.603 119.796 120.400 -0.002 0.000 2.144 37 D HA -0.131 4.510 4.640 0.000 0.000 0.199 37 D C 2.280 178.577 176.300 -0.004 0.000 0.984 37 D CA 1.831 55.829 54.000 -0.003 0.000 0.834 37 D CB -0.233 40.566 40.800 -0.002 0.000 0.955 37 D HN 0.502 nan 8.370 nan 0.000 0.465 38 T N 0.487 115.039 114.554 -0.004 0.000 2.684 38 T HA -0.135 4.215 4.350 0.000 0.000 0.267 38 T C 2.072 176.768 174.700 -0.007 0.000 1.036 38 T CA 0.753 62.850 62.100 -0.005 0.000 1.148 38 T CB -0.368 68.497 68.868 -0.004 0.000 0.863 38 T HN 0.128 nan 8.240 nan 0.000 0.436 39 L N 0.294 121.512 121.223 -0.007 0.000 1.989 39 L HA -0.076 4.264 4.340 0.000 0.000 0.211 39 L C 2.592 179.456 176.870 -0.010 0.000 1.071 39 L CA 1.398 56.232 54.840 -0.010 0.000 0.749 39 L CB -0.741 41.312 42.059 -0.010 0.000 0.890 39 L HN 0.255 nan 8.230 nan 0.000 0.431 40 I N 0.279 120.843 120.570 -0.009 0.000 2.163 40 I HA -0.319 3.851 4.170 0.000 0.000 0.243 40 I C 2.092 178.205 176.117 -0.008 0.000 1.085 40 I CA 1.364 62.658 61.300 -0.009 0.000 1.347 40 I CB -0.507 37.488 38.000 -0.008 0.000 1.044 40 I HN 0.382 nan 8.210 nan 0.000 0.408 41 N N 1.053 119.748 118.700 -0.007 0.000 2.453 41 N HA -0.074 4.666 4.740 0.000 0.000 0.183 41 N C 1.712 177.218 175.510 -0.007 0.000 1.041 41 N CA 1.222 54.268 53.050 -0.006 0.000 0.900 41 N CB -0.241 38.243 38.487 -0.005 0.000 0.961 41 N HN 0.371 nan 8.380 nan 0.000 0.443 42 A N -0.050 122.765 122.820 -0.008 0.000 2.014 42 A HA 0.061 4.381 4.320 0.000 0.000 0.218 42 A C 1.036 178.615 177.584 -0.009 0.000 1.163 42 A CA 0.659 52.691 52.037 -0.009 0.000 0.652 42 A CB 0.324 19.318 19.000 -0.010 0.000 0.808 42 A HN 0.060 nan 8.150 nan 0.000 0.449 43 V N 1.436 121.344 119.914 -0.009 0.000 2.454 43 V HA 0.165 4.285 4.120 0.000 0.000 0.255 43 V C -1.831 174.258 176.094 -0.009 0.000 1.009 43 V CA -0.671 61.623 62.300 -0.010 0.000 1.149 43 V CB 0.960 32.776 31.823 -0.011 0.000 1.418 43 V HN 0.323 nan 8.190 nan 0.000 0.567 44 P HA -0.156 nan 4.420 nan 0.000 0.224 44 P C 1.039 178.334 177.300 -0.007 0.000 1.142 44 P CA 1.059 64.154 63.100 -0.007 0.000 0.778 44 P CB 0.643 32.339 31.700 -0.006 0.000 0.764 45 E N 0.201 120.396 120.200 -0.008 0.000 2.204 45 E HA -0.130 4.220 4.350 0.000 0.000 0.195 45 E C 2.061 178.656 176.600 -0.009 0.000 0.990 45 E CA 1.226 57.621 56.400 -0.008 0.000 0.821 45 E CB -1.203 28.492 29.700 -0.008 0.000 0.750 45 E HN 0.259 nan 8.360 nan 0.000 0.477 46 V N -0.562 119.346 119.914 -0.010 0.000 2.490 46 V HA -0.248 3.872 4.120 0.000 0.000 0.250 46 V C 1.734 177.822 176.094 -0.009 0.000 1.061 46 V CA 1.368 63.662 62.300 -0.010 0.000 1.064 46 V CB -0.463 31.354 31.823 -0.012 0.000 0.670 46 V HN 0.063 nan 8.190 nan 0.000 0.461 47 K N 1.371 121.766 120.400 -0.008 0.000 2.113 47 K HA -0.213 4.107 4.320 0.000 0.000 0.208 47 K C 2.119 178.715 176.600 -0.007 0.000 1.047 47 K CA 2.108 58.391 56.287 -0.007 0.000 0.928 47 K CB -0.511 31.985 32.500 -0.006 0.000 0.716 47 K HN 0.642 nan 8.250 nan 0.000 0.446 48 K N 0.901 121.297 120.400 -0.007 0.000 2.365 48 K HA 0.019 4.339 4.320 0.000 0.000 0.199 48 K C 1.978 178.573 176.600 -0.007 0.000 1.045 48 K CA 0.359 56.642 56.287 -0.007 0.000 0.962 48 K CB 0.154 32.650 32.500 -0.007 0.000 0.759 48 K HN 0.044 nan 8.250 nan 0.000 0.469 49 L N -0.110 121.109 121.223 -0.008 0.000 2.307 49 L HA 0.187 4.527 4.340 0.000 0.000 0.211 49 L C 0.632 177.497 176.870 -0.007 0.000 1.099 49 L CA 0.156 54.991 54.840 -0.009 0.000 0.816 49 L CB 0.385 42.438 42.059 -0.010 0.000 0.952 49 L HN 0.159 nan 8.230 nan 0.000 0.455 50 A N -1.209 121.607 122.820 -0.007 0.000 2.515 50 A HA 0.405 4.725 4.320 0.000 0.000 0.292 50 A C -1.417 176.163 177.584 -0.007 0.000 1.065 50 A CA -0.755 51.278 52.037 -0.007 0.000 0.641 50 A CB 0.641 19.637 19.000 -0.007 0.000 1.306 50 A HN 0.006 nan 8.150 nan 0.000 0.441 51 N N 1.259 119.956 118.700 -0.006 0.000 2.439 51 N HA 0.406 5.146 4.740 0.000 0.000 0.243 51 N C -0.265 175.241 175.510 -0.007 0.000 1.088 51 N CA 0.120 53.166 53.050 -0.006 0.000 0.940 51 N CB 1.197 39.681 38.487 -0.005 0.000 1.180 51 N HN 0.885 nan 8.380 nan 0.000 0.505 52 V N -0.094 119.815 119.914 -0.008 0.000 2.547 52 V HA 0.653 4.773 4.120 0.000 0.000 0.299 52 V C -0.266 175.823 176.094 -0.008 0.000 1.040 52 V CA -0.776 61.518 62.300 -0.010 0.000 0.913 52 V CB 1.524 33.340 31.823 -0.011 0.000 0.992 52 V HN 0.243 nan 8.190 nan 0.000 0.449 53 K N 3.235 123.630 120.400 -0.009 0.000 2.426 53 K HA 0.743 5.063 4.320 0.000 0.000 0.254 53 K C 0.098 176.694 176.600 -0.006 0.000 0.936 53 K CA 0.127 56.411 56.287 -0.006 0.000 0.801 53 K CB 2.029 34.527 32.500 -0.004 0.000 1.139 53 K HN 1.141 nan 8.250 nan 0.000 0.424 54 G N 1.253 110.051 108.800 -0.003 0.000 2.377 54 G HA2 0.442 4.402 3.960 0.000 0.000 0.299 54 G HA3 0.442 4.402 3.960 0.000 0.000 0.299 54 G C -1.077 173.827 174.900 0.007 0.000 1.150 54 G CA -0.261 44.838 45.100 -0.002 0.000 0.847 54 G HN 0.592 nan 8.290 nan 0.000 0.501 55 E N 1.114 121.322 120.200 0.014 0.000 2.281 55 E HA 0.247 4.598 4.350 0.000 0.000 0.266 55 E C -0.918 175.715 176.600 0.055 0.000 0.893 55 E CA -0.730 55.690 56.400 0.032 0.000 0.798 55 E CB 1.524 31.247 29.700 0.040 0.000 1.245 55 E HN 0.305 nan 8.360 nan 0.000 0.410 56 Q N 4.541 124.369 119.800 0.046 0.000 2.402 56 Q HA 0.152 4.492 4.340 0.000 0.000 0.238 56 Q C -0.348 175.701 176.000 0.080 0.000 1.126 56 Q CA 0.089 55.924 55.803 0.053 0.000 0.904 56 Q CB 0.139 28.887 28.738 0.016 0.000 1.357 56 Q HN 0.729 nan 8.270 nan 0.000 0.491 57 F N 2.095 122.030 119.950 -0.025 0.000 2.293 57 F HA 0.108 4.636 4.527 0.000 0.000 0.297 57 F C 0.339 176.126 175.800 -0.022 0.000 1.089 57 F CA 1.007 58.994 58.000 -0.022 0.000 1.377 57 F CB 0.469 39.455 39.000 -0.023 0.000 1.051 57 F HN 0.551 nan 8.300 nan 0.000 0.511 58 S N -0.873 114.871 115.700 0.073 0.000 2.663 58 S HA 0.297 4.767 4.470 0.000 0.000 0.264 58 S C -1.471 173.146 174.600 0.028 0.000 1.112 58 S CA -1.064 57.125 58.200 -0.019 0.000 0.823 58 S CB 1.074 64.273 63.200 -0.001 0.000 1.111 58 S HN 0.087 nan 8.310 nan 0.000 0.476 59 N N 0.941 119.640 118.700 -0.001 0.000 2.751 59 N HA 0.457 5.197 4.740 0.000 0.000 0.234 59 N C -1.110 174.396 175.510 -0.005 0.000 1.403 59 N CA -0.111 52.939 53.050 0.001 0.000 0.747 59 N CB 0.948 39.435 38.487 -0.001 0.000 1.326 59 N HN 0.891 nan 8.380 nan 0.000 0.532 60 M N -0.469 119.124 119.600 -0.012 0.000 2.631 60 M HA 0.817 5.297 4.480 0.000 0.000 0.288 60 M C -0.660 175.630 176.300 -0.017 0.000 1.260 60 M CA -1.106 54.187 55.300 -0.011 0.000 0.842 60 M CB 1.683 34.275 32.600 -0.014 0.000 1.743 60 M HN 0.037 nan 8.290 nan 0.000 0.461 61 A N 1.291 124.114 122.820 0.005 0.000 2.440 61 A HA 0.413 4.733 4.320 0.000 0.000 0.251 61 A C 1.119 178.704 177.584 0.002 0.000 1.089 61 A CA 0.065 52.116 52.037 0.024 0.000 0.779 61 A CB 0.046 19.070 19.000 0.040 0.000 1.022 61 A HN 1.108 nan 8.150 nan 0.000 0.492 62 S N 1.394 117.098 115.700 0.007 0.000 2.440 62 S HA -0.188 4.282 4.470 0.000 0.000 0.238 62 S C 1.345 175.986 174.600 0.068 0.000 1.010 62 S CA 1.313 59.527 58.200 0.024 0.000 0.972 62 S CB -0.355 62.944 63.200 0.164 0.000 0.774 62 S HN 0.852 nan 8.310 nan 0.000 0.501 63 E N 1.835 122.069 120.200 0.056 0.000 2.333 63 E HA -0.125 4.226 4.350 0.000 0.000 0.198 63 E C 0.778 177.394 176.600 0.027 0.000 1.007 63 E CA 0.816 57.241 56.400 0.042 0.000 0.845 63 E CB -0.571 29.147 29.700 0.029 0.000 0.766 63 E HN 0.564 nan 8.360 nan 0.000 0.507 64 N N 0.126 118.838 118.700 0.020 0.000 2.280 64 N HA 0.075 4.815 4.740 0.000 0.000 0.192 64 N C 0.292 175.811 175.510 0.014 0.000 1.109 64 N CA 0.003 53.060 53.050 0.012 0.000 0.855 64 N CB 0.180 38.669 38.487 0.004 0.000 0.974 64 N HN 0.143 nan 8.380 nan 0.000 0.482 65 M N 1.572 121.188 119.600 0.026 0.000 2.248 65 M HA 0.008 4.488 4.480 0.000 0.000 0.345 65 M C 0.548 176.863 176.300 0.025 0.000 1.243 65 M CA 0.641 55.964 55.300 0.038 0.000 1.090 65 M CB 0.135 32.787 32.600 0.086 0.000 1.683 65 M HN 0.093 nan 8.290 nan 0.000 0.450 66 T N -0.211 114.350 114.554 0.012 0.000 2.924 66 T HA 0.611 4.961 4.350 0.000 0.000 0.291 66 T C 1.154 175.823 174.700 -0.052 0.000 1.045 66 T CA -0.456 61.637 62.100 -0.011 0.000 1.015 66 T CB 1.621 70.486 68.868 -0.005 0.000 1.103 66 T HN 0.705 nan 8.240 nan 0.000 0.496 67 G N 1.222 109.979 108.800 -0.071 0.000 2.469 67 G HA2 -0.269 3.691 3.960 0.000 0.000 0.219 67 G HA3 -0.269 3.691 3.960 0.000 0.000 0.219 67 G C 1.212 176.020 174.900 -0.153 0.000 1.150 67 G CA 1.260 46.273 45.100 -0.144 0.000 0.763 67 G HN 0.980 nan 8.290 nan 0.000 0.561 68 D N 0.514 120.876 120.400 -0.064 0.000 2.144 68 D HA -0.102 4.538 4.640 0.000 0.000 0.200 68 D C 2.488 178.779 176.300 -0.015 0.000 0.978 68 D CA 1.250 55.231 54.000 -0.032 0.000 0.833 68 D CB -0.600 40.197 40.800 -0.005 0.000 0.961 68 D HN 0.286 nan 8.370 nan 0.000 0.470 69 V N 1.154 121.069 119.914 0.002 0.000 2.379 69 V HA -0.188 3.932 4.120 0.000 0.000 0.245 69 V C 2.969 179.122 176.094 0.099 0.000 1.044 69 V CA 0.975 63.329 62.300 0.090 0.000 1.036 69 V CB -0.285 31.602 31.823 0.106 0.000 0.664 69 V HN 0.093 nan 8.190 nan 0.000 0.453 70 V N -0.070 119.803 119.914 -0.068 0.000 2.392 70 V HA -0.248 3.872 4.120 0.000 0.000 0.249 70 V C 2.404 178.310 176.094 -0.313 0.000 1.059 70 V CA 2.041 64.210 62.300 -0.219 0.000 1.051 70 V CB -0.579 30.980 31.823 -0.439 0.000 0.658 70 V HN 0.515 nan 8.190 nan 0.000 0.455 71 L N 0.141 121.172 121.223 -0.320 0.000 2.046 71 L HA -0.171 4.170 4.340 0.000 0.000 0.208 71 L C 2.332 179.234 176.870 0.053 0.000 1.077 71 L CA 2.043 56.812 54.840 -0.118 0.000 0.747 71 L CB -0.664 41.377 42.059 -0.028 0.000 0.896 71 L HN 0.163 nan 8.230 nan 0.000 0.432 72 K N -0.972 119.484 120.400 0.093 0.000 2.057 72 K HA -0.154 4.166 4.320 0.000 0.000 0.207 72 K C 1.946 178.661 176.600 0.192 0.000 1.049 72 K CA 1.483 57.886 56.287 0.193 0.000 0.931 72 K CB -0.538 32.130 32.500 0.281 0.000 0.714 72 K HN 0.244 nan 8.250 nan 0.000 0.440 73 L N 0.491 121.747 121.223 0.054 0.000 2.042 73 L HA -0.187 4.153 4.340 0.000 0.000 0.210 73 L C 2.186 178.980 176.870 -0.127 0.000 1.076 73 L CA 1.843 56.462 54.840 -0.367 0.000 0.749 73 L CB -1.010 40.753 42.059 -0.493 0.000 0.893 73 L HN 0.167 nan 8.230 nan 0.000 0.432 74 S N -1.315 114.404 115.700 0.031 0.000 2.382 74 S HA -0.238 4.232 4.470 0.000 0.000 0.228 74 S C 1.914 176.563 174.600 0.080 0.000 1.027 74 S CA 1.557 59.829 58.200 0.120 0.000 0.991 74 S CB -0.193 63.196 63.200 0.314 0.000 0.823 74 S HN 0.694 nan 8.310 nan 0.000 0.469 75 Q N -0.027 119.827 119.800 0.089 0.000 2.079 75 Q HA -0.082 4.259 4.340 0.000 0.000 0.200 75 Q C 2.404 178.438 176.000 0.058 0.000 0.974 75 Q CA 1.353 57.202 55.803 0.076 0.000 0.840 75 Q CB -0.228 28.564 28.738 0.089 0.000 0.898 75 Q HN 0.300 nan 8.270 nan 0.000 0.430 76 R N 0.885 121.421 120.500 0.059 0.000 2.075 76 R HA -0.095 4.245 4.340 0.000 0.000 0.232 76 R C 1.933 178.237 176.300 0.007 0.000 1.126 76 R CA 1.257 57.389 56.100 0.053 0.000 0.963 76 R CB -0.722 29.634 30.300 0.094 0.000 0.858 76 R HN 0.110 nan 8.270 nan 0.000 0.435 77 V N 1.537 121.434 119.914 -0.027 0.000 2.407 77 V HA -0.211 3.909 4.120 0.000 0.000 0.248 77 V C 1.946 178.037 176.094 -0.006 0.000 1.055 77 V CA 1.994 64.273 62.300 -0.035 0.000 1.049 77 V CB -0.638 31.155 31.823 -0.049 0.000 0.662 77 V HN 0.389 nan 8.190 nan 0.000 0.455 78 N N -0.029 118.678 118.700 0.012 0.000 2.244 78 N HA -0.148 4.592 4.740 0.000 0.000 0.183 78 N C 1.877 177.395 175.510 0.013 0.000 1.016 78 N CA 1.249 54.308 53.050 0.015 0.000 0.866 78 N CB -0.043 38.457 38.487 0.023 0.000 0.980 78 N HN 0.613 nan 8.380 nan 0.000 0.430 79 E N 0.747 120.958 120.200 0.018 0.000 2.031 79 E HA -0.091 4.259 4.350 0.000 0.000 0.193 79 E C 2.147 178.753 176.600 0.011 0.000 0.994 79 E CA 0.727 57.138 56.400 0.018 0.000 0.800 79 E CB -0.070 29.646 29.700 0.027 0.000 0.752 79 E HN 0.242 nan 8.360 nan 0.000 0.447 80 L N 0.348 121.575 121.223 0.007 0.000 2.012 80 L HA -0.220 4.120 4.340 0.000 0.000 0.210 80 L C 2.265 179.134 176.870 -0.002 0.000 1.073 80 L CA 0.608 55.448 54.840 0.001 0.000 0.748 80 L CB -0.306 41.748 42.059 -0.008 0.000 0.891 80 L HN 0.187 nan 8.230 nan 0.000 0.431 81 L N -0.260 120.961 121.223 -0.003 0.000 2.450 81 L HA -0.104 4.236 4.340 0.000 0.000 0.224 81 L C 2.468 179.339 176.870 0.001 0.000 1.149 81 L CA 1.513 56.351 54.840 -0.002 0.000 0.816 81 L CB -1.201 40.857 42.059 -0.001 0.000 0.932 81 L HN 0.163 nan 8.230 nan 0.000 0.449 82 A N -1.016 121.805 122.820 0.003 0.000 1.975 82 A HA -0.018 4.303 4.320 0.000 0.000 0.215 82 A C 1.389 178.974 177.584 0.002 0.000 1.170 82 A CA 0.115 52.154 52.037 0.003 0.000 0.656 82 A CB -0.200 18.803 19.000 0.005 0.000 0.821 82 A HN 0.277 nan 8.150 nan 0.000 0.449 83 R N 0.701 121.203 120.500 0.002 0.000 2.537 83 R HA 0.140 4.480 4.340 0.000 0.000 0.280 83 R C -0.419 175.881 176.300 0.001 0.000 1.058 83 R CA 0.212 56.313 56.100 0.002 0.000 1.057 83 R CB 0.225 30.526 30.300 0.002 0.000 0.973 83 R HN 0.287 nan 8.270 nan 0.000 0.438 84 D N 0.827 121.227 120.400 0.001 0.000 2.348 84 D HA -0.120 4.520 4.640 0.000 0.000 0.216 84 D C 0.690 176.990 176.300 -0.000 0.000 0.970 84 D CA 1.041 55.041 54.000 -0.000 0.000 0.889 84 D CB 0.153 40.953 40.800 -0.000 0.000 0.912 84 D HN 0.561 nan 8.370 nan 0.000 0.524 85 D N 0.092 120.492 120.400 -0.000 0.000 2.328 85 D HA -0.027 4.613 4.640 0.000 0.000 0.221 85 D C -0.105 176.194 176.300 -0.002 0.000 1.072 85 D CA 0.053 54.052 54.000 -0.001 0.000 0.850 85 D CB 0.418 41.218 40.800 -0.000 0.000 0.922 85 D HN -0.023 nan 8.370 nan 0.000 0.516 86 V N 1.631 121.544 119.914 -0.002 0.000 2.407 86 V HA 0.105 4.225 4.120 0.000 0.000 0.291 86 V C 0.328 176.420 176.094 -0.004 0.000 1.018 86 V CA -0.642 61.656 62.300 -0.004 0.000 0.842 86 V CB 2.086 33.906 31.823 -0.005 0.000 0.996 86 V HN -0.103 nan 8.190 nan 0.000 0.426 87 D N 3.260 123.657 120.400 -0.004 0.000 2.271 87 D HA 0.252 4.893 4.640 0.000 0.000 0.206 87 D C 0.828 177.127 176.300 -0.002 0.000 0.967 87 D CA 1.246 55.245 54.000 -0.002 0.000 0.867 87 D CB 1.335 42.134 40.800 -0.001 0.000 0.960 87 D HN 0.733 nan 8.370 nan 0.000 0.509 88 G N -0.217 108.579 108.800 -0.007 0.000 2.506 88 G HA2 0.450 4.410 3.960 0.000 0.000 0.292 88 G HA3 0.450 4.410 3.960 0.000 0.000 0.292 88 G C -1.584 173.301 174.900 -0.024 0.000 1.425 88 G CA -0.343 44.751 45.100 -0.010 0.000 0.788 88 G HN 0.066 nan 8.290 nan 0.000 0.490 89 V N -2.522 117.370 119.914 -0.037 0.000 2.876 89 V HA 0.907 5.027 4.120 0.000 0.000 0.312 89 V C -0.819 175.219 176.094 -0.094 0.000 1.085 89 V CA -1.087 61.172 62.300 -0.067 0.000 0.945 89 V CB 1.592 33.361 31.823 -0.089 0.000 1.017 89 V HN 0.864 nan 8.190 nan 0.000 0.428 90 V N 4.994 124.842 119.914 -0.109 0.000 2.487 90 V HA 0.562 4.682 4.120 0.000 0.000 0.298 90 V C -0.297 175.681 176.094 -0.193 0.000 1.028 90 V CA -0.335 61.888 62.300 -0.128 0.000 0.860 90 V CB 1.649 33.427 31.823 -0.075 0.000 0.991 90 V HN 0.827 nan 8.190 nan 0.000 0.427 91 I N 4.436 124.816 120.570 -0.316 0.000 2.382 91 I HA 0.331 4.501 4.170 0.000 0.000 0.285 91 I C 0.536 176.531 176.117 -0.202 0.000 1.007 91 I CA -0.387 60.678 61.300 -0.392 0.000 1.142 91 I CB 2.021 39.470 38.000 -0.919 0.000 1.289 91 I HN 0.683 nan 8.210 nan 0.000 0.453 92 T N 2.355 116.863 114.554 -0.076 0.000 2.884 92 T HA 0.342 4.693 4.350 0.000 0.000 0.298 92 T C -0.371 174.397 174.700 0.113 0.000 0.998 92 T CA -0.238 61.872 62.100 0.017 0.000 1.124 92 T CB 1.260 70.130 68.868 0.004 0.000 0.931 92 T HN 0.555 nan 8.240 nan 0.000 0.531 93 H N 0.662 119.768 119.070 0.060 0.000 3.017 93 H HA 0.495 5.051 4.556 0.000 0.000 0.346 93 H C 0.147 175.535 175.328 0.101 0.000 1.286 93 H CA -0.333 55.785 56.048 0.117 0.000 1.120 93 H CB 1.775 31.695 29.762 0.263 0.000 1.860 93 H HN 1.007 nan 8.280 nan 0.000 0.542 94 G N 0.043 108.964 108.800 0.202 0.000 2.527 94 G HA2 0.202 4.162 3.960 0.000 0.000 0.248 94 G HA3 0.202 4.162 3.960 0.000 0.000 0.248 94 G C 1.084 176.211 174.900 0.378 0.000 1.231 94 G CA 0.280 45.518 45.100 0.230 0.000 0.838 94 G HN 0.661 nan 8.290 nan 0.000 0.570 95 T N -1.241 113.487 114.554 0.289 0.000 2.904 95 T HA -0.089 4.261 4.350 0.000 0.000 0.267 95 T C 1.512 176.423 174.700 0.352 0.000 1.059 95 T CA 1.502 63.832 62.100 0.383 0.000 1.137 95 T CB -0.132 68.994 68.868 0.430 0.000 0.879 95 T HN 0.348 nan 8.240 nan 0.000 0.467 96 D N 2.561 123.104 120.400 0.238 0.000 2.116 96 D HA -0.091 4.549 4.640 0.000 0.000 0.193 96 D C 2.009 178.397 176.300 0.148 0.000 0.998 96 D CA 2.225 56.321 54.000 0.160 0.000 0.836 96 D CB -0.538 40.335 40.800 0.121 0.000 0.951 96 D HN 0.726 nan 8.370 nan 0.000 0.449 97 T N -2.427 112.240 114.554 0.189 0.000 3.252 97 T HA 0.238 4.588 4.350 0.000 0.000 0.286 97 T C 1.407 176.120 174.700 0.022 0.000 1.013 97 T CA -0.255 61.919 62.100 0.124 0.000 0.914 97 T CB 0.227 69.174 68.868 0.131 0.000 1.131 97 T HN -0.069 nan 8.240 nan 0.000 0.529 98 V N 2.694 122.592 119.914 -0.027 0.000 2.407 98 V HA -0.202 3.918 4.120 0.000 0.000 0.248 98 V C 2.616 178.456 176.094 -0.423 0.000 1.055 98 V CA 2.653 64.687 62.300 -0.444 0.000 1.049 98 V CB -0.407 31.268 31.823 -0.246 0.000 0.662 98 V HN 0.816 nan 8.190 nan 0.000 0.455 99 E N -0.813 119.289 120.200 -0.165 0.000 2.204 99 E HA -0.286 4.064 4.350 0.000 0.000 0.195 99 E C 1.852 178.232 176.600 -0.367 0.000 0.990 99 E CA 1.738 58.012 56.400 -0.209 0.000 0.821 99 E CB -0.304 29.377 29.700 -0.031 0.000 0.750 99 E HN 0.756 nan 8.360 nan 0.000 0.477 100 E N 0.923 120.965 120.200 -0.263 0.000 2.051 100 E HA -0.042 4.308 4.350 0.000 0.000 0.189 100 E C 2.205 178.719 176.600 -0.143 0.000 0.979 100 E CA 1.129 57.420 56.400 -0.181 0.000 0.803 100 E CB 0.135 29.785 29.700 -0.083 0.000 0.761 100 E HN 0.147 nan 8.360 nan 0.000 0.451 101 S N 0.878 116.441 115.700 -0.228 0.000 2.383 101 S HA -0.146 4.324 4.470 0.000 0.000 0.227 101 S C 2.097 176.483 174.600 -0.358 0.000 1.026 101 S CA 0.950 59.031 58.200 -0.198 0.000 0.981 101 S CB -0.176 62.936 63.200 -0.147 0.000 0.818 101 S HN 0.354 nan 8.310 nan 0.000 0.472 102 A N 0.542 122.862 122.820 -0.833 0.000 1.898 102 A HA -0.103 4.217 4.320 0.000 0.000 0.216 102 A C 1.988 179.438 177.584 -0.224 0.000 1.181 102 A CA 1.401 52.858 52.037 -0.967 0.000 0.620 102 A CB -0.875 17.511 19.000 -1.023 0.000 0.819 102 A HN 0.536 nan 8.150 nan 0.000 0.442 103 Y N -0.976 119.154 120.300 -0.284 0.000 2.293 103 Y HA -0.118 4.432 4.550 0.000 0.000 0.291 103 Y C 1.872 177.758 175.900 -0.023 0.000 1.137 103 Y CA 0.864 58.881 58.100 -0.137 0.000 1.202 103 Y CB -0.626 37.702 38.460 -0.220 0.000 0.990 103 Y HN 0.357 nan 8.280 nan 0.000 0.537 104 F N -0.313 119.513 119.950 -0.206 0.000 2.075 104 F HA -0.225 4.302 4.527 0.000 0.000 0.297 104 F C 1.837 177.544 175.800 -0.156 0.000 1.113 104 F CA 1.653 59.513 58.000 -0.233 0.000 1.218 104 F CB -0.505 38.415 39.000 -0.134 0.000 0.984 104 F HN 0.007 nan 8.300 nan 0.000 0.472 105 L N -0.276 121.067 121.223 0.199 0.000 2.201 105 L HA -0.187 4.153 4.340 0.000 0.000 0.212 105 L C 2.281 179.190 176.870 0.066 0.000 1.105 105 L CA 1.683 56.622 54.840 0.166 0.000 0.775 105 L CB -1.340 40.900 42.059 0.302 0.000 0.913 105 L HN 0.240 nan 8.230 nan 0.000 0.440 106 H N -0.495 118.545 119.070 -0.049 0.000 2.387 106 H HA -0.128 4.428 4.556 0.000 0.000 0.299 106 H C 1.929 177.210 175.328 -0.078 0.000 1.099 106 H CA 1.733 57.759 56.048 -0.037 0.000 1.315 106 H CB 0.063 29.829 29.762 0.007 0.000 1.380 106 H HN 0.266 nan 8.280 nan 0.000 0.513 107 L N -0.825 120.248 121.223 -0.249 0.000 2.375 107 L HA 0.057 4.397 4.340 0.000 0.000 0.215 107 L C 1.846 178.574 176.870 -0.237 0.000 1.108 107 L CA 1.198 55.847 54.840 -0.319 0.000 0.830 107 L CB 0.110 41.773 42.059 -0.661 0.000 0.959 107 L HN 0.436 nan 8.230 nan 0.000 0.457 108 T N -4.794 109.608 114.554 -0.255 0.000 3.040 108 T HA 0.215 4.565 4.350 0.000 0.000 0.266 108 T C 0.491 175.155 174.700 -0.061 0.000 1.005 108 T CA -0.162 61.834 62.100 -0.174 0.000 0.906 108 T CB 0.088 68.791 68.868 -0.274 0.000 1.082 108 T HN -0.116 nan 8.240 nan 0.000 0.531 109 V N 3.364 123.258 119.914 -0.033 0.000 2.455 109 V HA 0.295 4.415 4.120 0.000 0.000 0.273 109 V C 0.344 176.434 176.094 -0.006 0.000 1.045 109 V CA -0.492 61.809 62.300 0.002 0.000 0.976 109 V CB 0.793 32.632 31.823 0.027 0.000 0.993 109 V HN 0.284 nan 8.190 nan 0.000 0.475 110 K N 3.520 123.917 120.400 -0.005 0.000 3.165 110 K HA 0.363 4.684 4.320 0.000 0.000 0.259 110 K C 0.004 176.602 176.600 -0.004 0.000 1.282 110 K CA 0.137 56.418 56.287 -0.010 0.000 1.259 110 K CB 0.605 33.097 32.500 -0.013 0.000 1.546 110 K HN 0.597 nan 8.250 nan 0.000 0.384 111 S N 0.678 116.380 115.700 0.004 0.000 2.550 111 S HA 0.222 4.692 4.470 0.000 0.000 0.270 111 S C -0.734 173.876 174.600 0.018 0.000 1.145 111 S CA -0.715 57.489 58.200 0.007 0.000 0.852 111 S CB 1.128 64.332 63.200 0.007 0.000 1.119 111 S HN 0.367 nan 8.310 nan 0.000 0.465 112 D N 1.632 122.042 120.400 0.016 0.000 2.340 112 D HA 0.191 4.831 4.640 0.000 0.000 0.217 112 D C 0.059 176.372 176.300 0.021 0.000 1.081 112 D CA -0.049 53.967 54.000 0.027 0.000 0.842 112 D CB -0.009 40.804 40.800 0.022 0.000 0.934 112 D HN 0.350 nan 8.370 nan 0.000 0.511 113 K N 1.172 121.581 120.400 0.015 0.000 2.355 113 K HA 0.228 4.548 4.320 0.000 0.000 0.270 113 K C -2.424 174.187 176.600 0.018 0.000 1.003 113 K CA -1.575 54.720 56.287 0.012 0.000 0.957 113 K CB 0.263 32.766 32.500 0.006 0.000 0.939 113 K HN 0.012 nan 8.250 nan 0.000 0.482 114 P HA -0.021 nan 4.420 nan 0.000 0.263 114 P C -1.029 176.284 177.300 0.021 0.000 1.195 114 P CA -0.005 63.112 63.100 0.029 0.000 0.762 114 P CB 0.509 32.231 31.700 0.036 0.000 0.799 115 V N 5.690 125.628 119.914 0.039 0.000 2.350 115 V HA 0.249 4.369 4.120 0.000 0.000 0.285 115 V C 0.022 176.155 176.094 0.064 0.000 1.014 115 V CA -0.522 61.794 62.300 0.027 0.000 0.831 115 V CB 1.881 33.744 31.823 0.066 0.000 1.000 115 V HN 0.201 nan 8.190 nan 0.000 0.433 116 V N 5.662 125.578 119.914 0.004 0.000 2.409 116 V HA 0.507 4.627 4.120 0.000 0.000 0.291 116 V C -0.496 175.589 176.094 -0.014 0.000 1.020 116 V CA -0.569 61.757 62.300 0.044 0.000 0.848 116 V CB 1.567 33.403 31.823 0.021 0.000 0.990 116 V HN 0.616 nan 8.190 nan 0.000 0.430 117 F N 3.630 123.552 119.950 -0.048 0.000 2.385 117 F HA 0.675 5.202 4.527 0.000 0.000 0.336 117 F C 0.223 175.971 175.800 -0.087 0.000 1.100 117 F CA -0.199 57.759 58.000 -0.069 0.000 1.116 117 F CB 1.836 40.767 39.000 -0.116 0.000 1.166 117 F HN 0.309 nan 8.300 nan 0.000 0.511 118 V N 2.831 122.793 119.914 0.080 0.000 2.925 118 V HA 0.946 5.066 4.120 0.000 0.000 0.311 118 V C -1.160 174.951 176.094 0.028 0.000 1.104 118 V CA -0.365 61.942 62.300 0.013 0.000 0.954 118 V CB 1.669 33.486 31.823 -0.011 0.000 1.022 118 V HN 0.994 nan 8.190 nan 0.000 0.427 119 A N 4.230 127.039 122.820 -0.017 0.000 2.567 119 A HA 1.086 5.406 4.320 0.000 0.000 0.289 119 A C -0.848 176.745 177.584 0.015 0.000 1.177 119 A CA -0.263 51.785 52.037 0.019 0.000 0.694 119 A CB 1.752 20.766 19.000 0.023 0.000 1.292 119 A HN 2.281 nan 8.150 nan 0.000 0.425 120 A N -0.526 122.319 122.820 0.041 0.000 2.520 120 A HA 0.612 4.932 4.320 0.000 0.000 0.298 120 A C -0.042 177.568 177.584 0.043 0.000 1.051 120 A CA -0.434 51.619 52.037 0.026 0.000 0.690 120 A CB 1.038 20.026 19.000 -0.019 0.000 1.281 120 A HN 0.685 nan 8.150 nan 0.000 0.402 121 M N 0.490 120.123 119.600 0.056 0.000 2.476 121 M HA 0.147 4.628 4.480 0.000 0.000 0.262 121 M C 0.740 177.033 176.300 -0.012 0.000 1.111 121 M CA 1.116 56.454 55.300 0.063 0.000 1.127 121 M CB -0.588 32.068 32.600 0.094 0.000 1.376 121 M HN 0.695 nan 8.290 nan 0.000 0.465 122 R N 0.821 121.286 120.500 -0.058 0.000 2.589 122 R HA 0.395 4.735 4.340 0.000 0.000 0.293 122 R C -2.310 173.860 176.300 -0.218 0.000 0.963 122 R CA -1.704 54.328 56.100 -0.113 0.000 0.905 122 R CB 1.236 31.508 30.300 -0.047 0.000 1.144 122 R HN -0.031 nan 8.270 nan 0.000 0.459 123 P HA -0.017 nan 4.420 nan 0.000 0.272 123 P C -0.116 177.093 177.300 -0.152 0.000 1.230 123 P CA 0.098 62.991 63.100 -0.345 0.000 0.788 123 P CB 0.885 32.356 31.700 -0.382 0.000 0.949 124 A N 2.273 125.026 122.820 -0.112 0.000 2.070 124 A HA -0.131 4.189 4.320 0.000 0.000 0.220 124 A C 1.737 179.297 177.584 -0.040 0.000 1.159 124 A CA 2.143 54.144 52.037 -0.061 0.000 0.656 124 A CB -1.650 17.323 19.000 -0.044 0.000 0.800 124 A HN 0.687 nan 8.150 nan 0.000 0.453 125 T N -3.070 111.462 114.554 -0.037 0.000 3.107 125 T HA 0.572 4.922 4.350 0.000 0.000 0.249 125 T C 0.667 175.362 174.700 -0.009 0.000 1.096 125 T CA 0.350 62.442 62.100 -0.014 0.000 1.012 125 T CB -0.242 68.627 68.868 0.002 0.000 0.977 125 T HN 0.547 nan 8.240 nan 0.000 0.527 126 A N 1.353 124.160 122.820 -0.021 0.000 2.302 126 A HA 0.661 4.981 4.320 0.000 0.000 0.285 126 A C 0.251 177.831 177.584 -0.007 0.000 1.105 126 A CA -0.845 51.186 52.037 -0.010 0.000 0.816 126 A CB 0.080 19.070 19.000 -0.018 0.000 1.067 126 A HN 0.548 nan 8.150 nan 0.000 0.489 127 I N 1.283 121.853 120.570 0.001 0.000 2.618 127 I HA 0.047 4.217 4.170 0.000 0.000 0.284 127 I C 0.606 176.722 176.117 -0.001 0.000 1.146 127 I CA 0.641 61.941 61.300 0.001 0.000 1.425 127 I CB 0.451 38.454 38.000 0.005 0.000 1.383 127 I HN 0.801 nan 8.210 nan 0.000 0.562 128 S N 3.708 119.406 115.700 -0.003 0.000 3.749 128 S HA -0.169 4.301 4.470 0.000 0.000 0.348 128 S C 0.310 174.905 174.600 -0.007 0.000 1.045 128 S CA 0.345 58.543 58.200 -0.004 0.000 1.051 128 S CB -1.159 62.041 63.200 0.000 0.000 0.898 128 S HN 0.895 nan 8.310 nan 0.000 0.472 129 A N 1.457 124.269 122.820 -0.013 0.000 2.511 129 A HA 0.380 4.700 4.320 0.000 0.000 0.242 129 A C 1.249 178.823 177.584 -0.017 0.000 1.069 129 A CA 0.317 52.341 52.037 -0.022 0.000 0.763 129 A CB 0.258 19.240 19.000 -0.031 0.000 1.001 129 A HN 0.577 nan 8.150 nan 0.000 0.498 130 D N 2.462 122.853 120.400 -0.016 0.000 2.354 130 D HA -0.006 4.634 4.640 0.000 0.000 0.209 130 D C 1.422 177.714 176.300 -0.013 0.000 1.015 130 D CA 0.900 54.895 54.000 -0.009 0.000 0.867 130 D CB -0.576 40.226 40.800 0.003 0.000 0.933 130 D HN 0.556 nan 8.370 nan 0.000 0.520 131 G N 2.222 111.010 108.800 -0.021 0.000 2.491 131 G HA2 -0.223 3.737 3.960 0.000 0.000 0.218 131 G HA3 -0.223 3.737 3.960 0.000 0.000 0.218 131 G C -0.542 174.347 174.900 -0.019 0.000 1.180 131 G CA 0.855 45.942 45.100 -0.021 0.000 0.774 131 G HN 0.319 nan 8.290 nan 0.000 0.562 132 P HA -0.182 nan 4.420 nan 0.000 0.215 132 P C 2.032 179.323 177.300 -0.015 0.000 1.163 132 P CA 1.668 64.758 63.100 -0.016 0.000 0.894 132 P CB -0.120 31.571 31.700 -0.015 0.000 0.791 133 M N -0.842 118.749 119.600 -0.015 0.000 2.132 133 M HA -0.103 4.378 4.480 0.000 0.000 0.263 133 M C 1.500 177.789 176.300 -0.019 0.000 1.065 133 M CA 1.767 57.057 55.300 -0.016 0.000 1.122 133 M CB -1.197 31.394 32.600 -0.015 0.000 1.365 133 M HN -0.204 nan 8.290 nan 0.000 0.411 134 N N 0.358 119.047 118.700 -0.019 0.000 2.104 134 N HA -0.161 4.579 4.740 0.000 0.000 0.190 134 N C 1.695 177.191 175.510 -0.023 0.000 1.024 134 N CA 1.591 54.627 53.050 -0.023 0.000 0.853 134 N CB -0.802 37.672 38.487 -0.021 0.000 1.008 134 N HN 0.362 nan 8.380 nan 0.000 0.424 135 L N 0.912 122.123 121.223 -0.020 0.000 2.017 135 L HA -0.061 4.279 4.340 0.000 0.000 0.208 135 L C 2.070 178.928 176.870 -0.020 0.000 1.073 135 L CA 1.236 56.064 54.840 -0.020 0.000 0.745 135 L CB -0.871 41.177 42.059 -0.018 0.000 0.894 135 L HN 0.075 nan 8.230 nan 0.000 0.432 136 L N -0.268 120.944 121.223 -0.018 0.000 2.042 136 L HA -0.215 4.125 4.340 0.000 0.000 0.210 136 L C 2.417 179.275 176.870 -0.020 0.000 1.076 136 L CA 1.843 56.673 54.840 -0.018 0.000 0.749 136 L CB -0.710 41.340 42.059 -0.016 0.000 0.893 136 L HN 0.420 nan 8.230 nan 0.000 0.432 137 E N -0.848 119.338 120.200 -0.023 0.000 2.106 137 E HA -0.172 4.178 4.350 0.000 0.000 0.192 137 E C 2.189 178.775 176.600 -0.024 0.000 0.984 137 E CA 0.974 57.357 56.400 -0.027 0.000 0.806 137 E CB -0.276 29.404 29.700 -0.034 0.000 0.750 137 E HN 0.629 nan 8.360 nan 0.000 0.458 138 A N 0.990 123.797 122.820 -0.021 0.000 1.883 138 A HA -0.171 4.149 4.320 0.000 0.000 0.217 138 A C 2.507 180.084 177.584 -0.012 0.000 1.186 138 A CA 1.324 53.352 52.037 -0.016 0.000 0.624 138 A CB -0.755 18.233 19.000 -0.020 0.000 0.822 138 A HN 0.120 nan 8.150 nan 0.000 0.444 139 V N 0.168 120.072 119.914 -0.016 0.000 2.295 139 V HA -0.266 3.854 4.120 0.000 0.000 0.246 139 V C 2.672 178.761 176.094 -0.009 0.000 1.049 139 V CA 2.304 64.595 62.300 -0.014 0.000 1.024 139 V CB -0.833 30.981 31.823 -0.015 0.000 0.648 139 V HN 0.693 nan 8.190 nan 0.000 0.447 140 R N -0.127 120.366 120.500 -0.012 0.000 2.105 140 R HA -0.146 4.194 4.340 0.000 0.000 0.239 140 R C 2.159 178.458 176.300 -0.003 0.000 1.135 140 R CA 1.767 57.860 56.100 -0.012 0.000 0.967 140 R CB -0.276 30.011 30.300 -0.023 0.000 0.861 140 R HN 0.409 nan 8.270 nan 0.000 0.442 141 V N 0.917 120.832 119.914 0.002 0.000 2.358 141 V HA -0.159 3.961 4.120 0.000 0.000 0.246 141 V C 2.476 178.602 176.094 0.053 0.000 1.047 141 V CA 1.816 64.135 62.300 0.032 0.000 1.035 141 V CB -0.591 31.253 31.823 0.035 0.000 0.658 141 V HN 0.538 nan 8.190 nan 0.000 0.452 142 A N 0.340 123.178 122.820 0.029 0.000 2.019 142 A HA -0.042 4.278 4.320 0.000 0.000 0.219 142 A C 2.228 179.824 177.584 0.020 0.000 1.164 142 A CA 1.748 53.799 52.037 0.023 0.000 0.644 142 A CB -0.797 18.204 19.000 0.001 0.000 0.805 142 A HN 0.558 nan 8.150 nan 0.000 0.449 143 G N -1.360 107.450 108.800 0.015 0.000 2.939 143 G HA2 0.083 4.044 3.960 0.000 0.000 0.210 143 G HA3 0.083 4.044 3.960 0.000 0.000 0.210 143 G C 0.259 175.170 174.900 0.018 0.000 1.160 143 G CA 0.277 45.384 45.100 0.011 0.000 0.770 143 G HN 0.439 nan 8.290 nan 0.000 0.543 144 D N 0.465 120.885 120.400 0.034 0.000 2.304 144 D HA 0.117 4.757 4.640 0.000 0.000 0.250 144 D C 1.090 177.421 176.300 0.052 0.000 1.107 144 D CA -0.321 53.705 54.000 0.044 0.000 0.885 144 D CB 1.446 42.285 40.800 0.065 0.000 1.192 144 D HN 0.062 nan 8.370 nan 0.000 0.436 145 K N 2.672 123.094 120.400 0.037 0.000 2.209 145 K HA -0.154 4.166 4.320 0.000 0.000 0.204 145 K C 1.588 178.206 176.600 0.029 0.000 1.048 145 K CA 1.109 57.412 56.287 0.026 0.000 0.940 145 K CB 0.232 32.742 32.500 0.016 0.000 0.729 145 K HN 0.497 nan 8.250 nan 0.000 0.451 146 Q N -0.264 119.573 119.800 0.062 0.000 2.224 146 Q HA -0.063 4.278 4.340 0.000 0.000 0.203 146 Q C 1.752 177.731 176.000 -0.035 0.000 0.970 146 Q CA 1.272 57.109 55.803 0.056 0.000 0.865 146 Q CB 0.194 29.054 28.738 0.203 0.000 0.922 146 Q HN 0.233 nan 8.270 nan 0.000 0.445 147 S N 0.321 116.059 115.700 0.064 0.000 2.515 147 S HA -0.006 4.464 4.470 0.000 0.000 0.231 147 S C 0.573 175.149 174.600 -0.040 0.000 0.987 147 S CA 0.294 58.509 58.200 0.026 0.000 0.936 147 S CB 0.002 63.291 63.200 0.149 0.000 0.766 147 S HN 0.262 nan 8.310 nan 0.000 0.528 148 R N 0.465 120.947 120.500 -0.031 0.000 2.643 148 R HA 0.319 4.659 4.340 0.000 0.000 0.270 148 R C 1.334 177.617 176.300 -0.029 0.000 1.061 148 R CA 0.665 56.754 56.100 -0.019 0.000 1.107 148 R CB 0.043 30.338 30.300 -0.008 0.000 0.999 148 R HN 0.307 nan 8.270 nan 0.000 0.460 149 G N 1.906 110.711 108.800 0.008 0.000 2.168 149 G HA2 -0.347 3.613 3.960 0.000 0.000 0.257 149 G HA3 -0.347 3.613 3.960 0.000 0.000 0.257 149 G C 0.645 175.591 174.900 0.076 0.000 0.997 149 G CA 0.559 45.691 45.100 0.053 0.000 0.708 149 G HN 0.660 nan 8.290 nan 0.000 0.520 150 R N -0.040 120.450 120.500 -0.017 0.000 2.362 150 R HA 0.460 4.800 4.340 0.000 0.000 0.227 150 R C 1.509 177.672 176.300 -0.227 0.000 0.905 150 R CA 0.610 56.660 56.100 -0.082 0.000 1.067 150 R CB 0.353 30.570 30.300 -0.138 0.000 1.078 150 R HN 1.448 nan 8.270 nan 0.000 0.516 151 G N 0.485 109.113 108.800 -0.287 0.000 2.757 151 G HA2 -0.234 3.726 3.960 0.000 0.000 0.638 151 G HA3 -0.234 3.726 3.960 0.000 0.000 0.638 151 G C -0.473 174.442 174.900 0.025 0.000 1.344 151 G CA -0.861 44.004 45.100 -0.392 0.000 0.855 151 G HN -0.008 nan 8.290 nan 0.000 0.537 152 V N 1.210 121.300 119.914 0.294 0.000 2.637 152 V HA 0.501 4.621 4.120 0.000 0.000 0.296 152 V C 1.101 177.270 176.094 0.126 0.000 1.046 152 V CA 0.729 63.169 62.300 0.233 0.000 1.066 152 V CB 1.043 33.044 31.823 0.297 0.000 0.968 152 V HN 0.682 nan 8.190 nan 0.000 0.483 153 M N 4.323 124.003 119.600 0.134 0.000 2.662 153 M HA 0.622 5.103 4.480 0.000 0.000 0.310 153 M C -1.182 175.181 176.300 0.105 0.000 1.204 153 M CA -0.803 54.555 55.300 0.097 0.000 0.891 153 M CB 2.421 35.088 32.600 0.112 0.000 1.732 153 M HN 0.289 nan 8.290 nan 0.000 0.467 154 V N 2.305 122.245 119.914 0.043 0.000 2.444 154 V HA 0.485 4.605 4.120 0.000 0.000 0.294 154 V C -0.758 175.315 176.094 -0.035 0.000 1.022 154 V CA -0.754 61.535 62.300 -0.019 0.000 0.850 154 V CB 1.851 33.585 31.823 -0.148 0.000 0.992 154 V HN 0.614 nan 8.190 nan 0.000 0.426 155 V N 6.723 126.612 119.914 -0.041 0.000 2.417 155 V HA 0.674 4.794 4.120 0.000 0.000 0.291 155 V C -0.285 175.757 176.094 -0.086 0.000 1.024 155 V CA -0.461 61.809 62.300 -0.051 0.000 0.861 155 V CB 1.618 33.427 31.823 -0.024 0.000 0.985 155 V HN 0.780 nan 8.190 nan 0.000 0.436 156 I N 3.893 124.411 120.570 -0.087 0.000 2.763 156 I HA 0.337 4.507 4.170 0.000 0.000 0.292 156 I C -0.137 175.953 176.117 -0.045 0.000 1.610 156 I CA -0.381 60.880 61.300 -0.065 0.000 1.002 156 I CB 1.869 39.811 38.000 -0.096 0.000 1.416 156 I HN 0.694 nan 8.210 nan 0.000 0.479 157 N N 4.605 123.291 118.700 -0.024 0.000 2.727 157 N HA -0.206 4.534 4.740 0.000 0.000 0.249 157 N C 0.022 175.483 175.510 -0.082 0.000 1.048 157 N CA 1.691 54.724 53.050 -0.028 0.000 0.714 157 N CB -0.748 37.747 38.487 0.014 0.000 0.959 157 N HN 0.861 nan 8.380 nan 0.000 0.544 158 D N -3.392 116.956 120.400 -0.087 0.000 2.946 158 D HA -0.221 4.420 4.640 0.000 0.000 0.202 158 D C -0.379 175.813 176.300 -0.180 0.000 1.068 158 D CA 1.251 55.186 54.000 -0.108 0.000 1.011 158 D CB -0.544 40.200 40.800 -0.092 0.000 1.105 158 D HN 0.522 nan 8.370 nan 0.000 0.425 159 R N 0.249 120.599 120.500 -0.251 0.000 2.668 159 R HA 0.709 5.049 4.340 0.000 0.000 0.279 159 R C 0.448 176.623 176.300 -0.207 0.000 0.976 159 R CA -0.663 55.180 56.100 -0.428 0.000 0.978 159 R CB 1.119 30.838 30.300 -0.968 0.000 1.133 159 R HN 0.101 nan 8.270 nan 0.000 0.484 160 I N 1.055 121.557 120.570 -0.112 0.000 2.382 160 I HA 0.373 4.543 4.170 0.000 0.000 0.285 160 I C 0.452 176.690 176.117 0.202 0.000 1.007 160 I CA -0.556 60.772 61.300 0.048 0.000 1.142 160 I CB 2.023 40.061 38.000 0.064 0.000 1.289 160 I HN 0.565 nan 8.210 nan 0.000 0.453 161 G N 3.144 112.067 108.800 0.205 0.000 2.432 161 G HA2 0.448 4.408 3.960 0.000 0.000 0.331 161 G HA3 0.448 4.408 3.960 0.000 0.000 0.331 161 G C -0.815 174.161 174.900 0.126 0.000 1.170 161 G CA -0.436 44.817 45.100 0.256 0.000 0.943 161 G HN 0.456 nan 8.290 nan 0.000 0.483 162 S N 0.126 115.884 115.700 0.096 0.000 2.545 162 S HA 0.423 4.893 4.470 0.000 0.000 0.275 162 S C 1.708 176.215 174.600 -0.156 0.000 1.299 162 S CA 0.228 58.396 58.200 -0.054 0.000 1.048 162 S CB 1.050 64.186 63.200 -0.106 0.000 0.938 162 S HN 1.152 nan 8.310 nan 0.000 0.496 163 A N 4.683 127.339 122.820 -0.274 0.000 2.024 163 A HA -0.103 4.217 4.320 0.000 0.000 0.220 163 A C 2.076 179.515 177.584 -0.241 0.000 1.164 163 A CA 1.822 53.716 52.037 -0.239 0.000 0.643 163 A CB -0.578 18.277 19.000 -0.241 0.000 0.806 163 A HN 0.854 nan 8.150 nan 0.000 0.451 164 R N -1.525 118.640 120.500 -0.559 0.000 2.115 164 R HA -0.083 4.257 4.340 0.000 0.000 0.226 164 R C 1.222 177.107 176.300 -0.691 0.000 1.100 164 R CA 1.859 57.551 56.100 -0.681 0.000 0.980 164 R CB -0.517 29.319 30.300 -0.773 0.000 0.875 164 R HN 0.571 nan 8.270 nan 0.000 0.445 165 Y N -1.368 118.776 120.300 -0.261 0.000 2.558 165 Y HA 0.330 4.880 4.550 0.001 0.000 0.273 165 Y C 0.579 176.369 175.900 -0.184 0.000 1.100 165 Y CA -1.315 56.629 58.100 -0.260 0.000 1.276 165 Y CB -0.306 38.057 38.460 -0.161 0.000 1.196 165 Y HN -0.093 nan 8.280 nan 0.000 0.527 166 I N 0.765 121.387 120.570 0.087 0.000 2.813 166 I HA 0.185 4.355 4.170 0.000 0.000 0.287 166 I C 0.484 176.729 176.117 0.213 0.000 1.196 166 I CA 0.888 62.283 61.300 0.158 0.000 1.421 166 I CB 0.563 38.683 38.000 0.201 0.000 1.365 166 I HN 0.139 nan 8.210 nan 0.000 0.591 167 T N 6.061 120.752 114.554 0.228 0.000 2.885 167 T HA 0.284 4.634 4.350 0.000 0.000 0.322 167 T C -1.067 173.606 174.700 -0.046 0.000 1.387 167 T CA -0.967 61.236 62.100 0.172 0.000 1.041 167 T CB 0.800 69.719 68.868 0.086 0.000 1.287 167 T HN 0.625 nan 8.240 nan 0.000 0.491 168 K N 2.304 122.555 120.400 -0.250 0.000 2.310 168 K HA 0.313 4.633 4.320 0.000 0.000 0.290 168 K C 1.384 177.801 176.600 -0.304 0.000 1.077 168 K CA 0.204 56.094 56.287 -0.662 0.000 0.922 168 K CB 0.351 32.506 32.500 -0.575 0.000 1.057 168 K HN 0.738 nan 8.250 nan 0.000 0.479 169 T N 0.567 114.962 114.554 -0.265 0.000 3.051 169 T HA 0.043 4.393 4.350 0.000 0.000 0.255 169 T C 0.576 175.209 174.700 -0.112 0.000 1.085 169 T CA -0.028 61.991 62.100 -0.136 0.000 1.109 169 T CB 0.079 68.893 68.868 -0.090 0.000 0.921 169 T HN 0.410 nan 8.240 nan 0.000 0.488 170 N N -0.073 118.543 118.700 -0.139 0.000 2.238 170 N HA 0.573 5.314 4.740 0.000 0.000 0.302 170 N C 0.884 176.341 175.510 -0.089 0.000 1.072 170 N CA 0.098 53.096 53.050 -0.088 0.000 0.792 170 N CB 2.197 40.647 38.487 -0.061 0.000 1.425 170 N HN 0.121 nan 8.380 nan 0.000 0.478 171 A N 1.768 124.556 122.820 -0.053 0.000 1.969 171 A HA -0.013 4.307 4.320 0.000 0.000 0.218 171 A C 1.029 178.607 177.584 -0.010 0.000 1.169 171 A CA 1.518 53.534 52.037 -0.036 0.000 0.635 171 A CB 0.005 18.989 19.000 -0.026 0.000 0.810 171 A HN 0.611 nan 8.150 nan 0.000 0.445 172 S N -1.090 114.608 115.700 -0.004 0.000 2.960 172 S HA 0.153 4.624 4.470 0.000 0.000 0.256 172 S C 0.295 174.910 174.600 0.026 0.000 1.017 172 S CA 0.150 58.364 58.200 0.024 0.000 1.144 172 S CB 0.203 63.420 63.200 0.028 0.000 1.109 172 S HN 0.716 nan 8.310 nan 0.000 0.638 173 T N -0.256 114.304 114.554 0.011 0.000 2.934 173 T HA 0.617 4.968 4.350 0.000 0.000 0.283 173 T C 1.181 175.904 174.700 0.039 0.000 1.005 173 T CA -0.844 61.269 62.100 0.021 0.000 1.041 173 T CB 0.846 69.721 68.868 0.011 0.000 1.042 173 T HN 0.026 nan 8.240 nan 0.000 0.505 174 L N 0.652 121.903 121.223 0.047 0.000 2.201 174 L HA 0.016 4.356 4.340 0.000 0.000 0.212 174 L C 1.805 178.730 176.870 0.090 0.000 1.105 174 L CA 1.191 56.072 54.840 0.067 0.000 0.775 174 L CB -0.413 41.673 42.059 0.046 0.000 0.913 174 L HN 0.811 nan 8.230 nan 0.000 0.440 175 D N -1.936 118.505 120.400 0.070 0.000 2.395 175 D HA -0.073 4.567 4.640 0.000 0.000 0.226 175 D C 1.587 177.938 176.300 0.086 0.000 1.146 175 D CA 0.215 54.268 54.000 0.088 0.000 0.830 175 D CB 0.137 40.977 40.800 0.066 0.000 0.958 175 D HN -0.014 nan 8.370 nan 0.000 0.501 176 T N -0.384 114.195 114.554 0.041 0.000 2.759 176 T HA -0.116 4.234 4.350 0.000 0.000 0.269 176 T C 0.298 174.893 174.700 -0.175 0.000 1.042 176 T CA 0.582 62.623 62.100 -0.099 0.000 1.140 176 T CB -0.450 68.286 68.868 -0.220 0.000 0.864 176 T HN 0.079 nan 8.240 nan 0.000 0.455 177 F N 2.853 122.857 119.950 0.090 0.000 2.466 177 F HA 0.457 4.984 4.527 -0.000 0.000 0.363 177 F C 0.959 176.877 175.800 0.197 0.000 1.109 177 F CA -0.222 57.850 58.000 0.120 0.000 1.161 177 F CB 0.384 39.456 39.000 0.120 0.000 1.117 177 F HN -0.027 nan 8.300 nan 0.000 0.539 178 R N 1.802 122.420 120.500 0.198 0.000 2.799 178 R HA 0.829 5.169 4.340 0.000 0.000 0.270 178 R C -1.268 174.994 176.300 -0.063 0.000 1.010 178 R CA -1.351 54.783 56.100 0.057 0.000 0.916 178 R CB 2.005 32.309 30.300 0.008 0.000 1.228 178 R HN 0.479 nan 8.270 nan 0.000 0.469 179 A N 1.619 124.290 122.820 -0.249 0.000 2.893 179 A HA 0.253 4.573 4.320 0.000 0.000 0.333 179 A C 0.060 177.498 177.584 -0.244 0.000 1.152 179 A CA -0.694 51.222 52.037 -0.202 0.000 0.782 179 A CB 0.049 18.934 19.000 -0.192 0.000 1.108 179 A HN 0.755 nan 8.150 nan 0.000 0.469 180 N N 0.987 119.585 118.700 -0.170 0.000 2.049 180 N HA -0.201 4.539 4.740 0.000 0.000 0.198 180 N C 1.123 176.540 175.510 -0.155 0.000 1.030 180 N CA 1.970 54.934 53.050 -0.144 0.000 0.870 180 N CB 0.196 38.623 38.487 -0.099 0.000 1.045 180 N HN 0.707 nan 8.380 nan 0.000 0.434 181 E N 0.416 120.513 120.200 -0.172 0.000 2.250 181 E HA -0.033 4.317 4.350 0.000 0.000 0.192 181 E C 1.195 177.648 176.600 -0.244 0.000 0.986 181 E CA 0.563 56.855 56.400 -0.180 0.000 0.849 181 E CB 0.088 29.689 29.700 -0.166 0.000 0.797 181 E HN 0.465 nan 8.360 nan 0.000 0.482 182 E N -0.066 119.932 120.200 -0.337 0.000 2.452 182 E HA 0.236 4.586 4.350 0.000 0.000 0.197 182 E C 0.863 177.299 176.600 -0.274 0.000 1.022 182 E CA 0.484 56.621 56.400 -0.439 0.000 0.890 182 E CB 0.521 29.646 29.700 -0.958 0.000 0.918 182 E HN 0.212 nan 8.360 nan 0.000 0.496 183 G N 0.196 108.830 108.800 -0.277 0.000 2.750 183 G HA2 -0.284 3.676 3.960 0.000 0.000 0.228 183 G HA3 -0.284 3.676 3.960 0.000 0.000 0.228 183 G C -0.884 173.847 174.900 -0.282 0.000 1.367 183 G CA -0.485 44.441 45.100 -0.291 0.000 0.871 183 G HN 0.108 nan 8.290 nan 0.000 0.560 184 Y N -0.626 119.705 120.300 0.052 0.000 2.376 184 Y HA 0.585 5.135 4.550 0.000 0.000 0.325 184 Y C 1.800 177.764 175.900 0.108 0.000 1.199 184 Y CA -0.762 57.386 58.100 0.080 0.000 1.206 184 Y CB 1.207 39.705 38.460 0.063 0.000 1.229 184 Y HN 0.410 nan 8.280 nan 0.000 0.480 185 L N 1.166 122.578 121.223 0.316 0.000 2.141 185 L HA 0.104 4.444 4.340 0.000 0.000 0.209 185 L C 1.014 178.083 176.870 0.332 0.000 1.094 185 L CA 1.223 56.239 54.840 0.295 0.000 0.763 185 L CB -0.356 41.882 42.059 0.299 0.000 0.908 185 L HN 0.876 nan 8.230 nan 0.000 0.437 186 G N -1.188 107.757 108.800 0.243 0.000 2.430 186 G HA2 0.457 4.417 3.960 0.000 0.000 0.300 186 G HA3 0.457 4.417 3.960 0.000 0.000 0.300 186 G C -1.749 173.149 174.900 -0.003 0.000 1.330 186 G CA 0.084 45.242 45.100 0.097 0.000 0.813 186 G HN -0.119 nan 8.290 nan 0.000 0.487 187 V N -2.517 117.374 119.914 -0.039 0.000 3.078 187 V HA 0.880 5.000 4.120 0.000 0.000 0.311 187 V C -0.851 175.237 176.094 -0.010 0.000 1.138 187 V CA -1.279 60.980 62.300 -0.069 0.000 1.007 187 V CB 1.886 33.662 31.823 -0.079 0.000 1.045 187 V HN 0.836 nan 8.190 nan 0.000 0.432 188 I N 3.846 124.398 120.570 -0.030 0.000 2.390 188 I HA 0.579 4.749 4.170 0.000 0.000 0.283 188 I C -0.984 175.154 176.117 0.036 0.000 1.016 188 I CA -0.314 60.992 61.300 0.011 0.000 1.151 188 I CB 1.509 39.483 38.000 -0.043 0.000 1.293 188 I HN 0.389 nan 8.210 nan 0.000 0.458 189 I N 4.698 125.346 120.570 0.131 0.000 2.533 189 I HA 0.378 4.548 4.170 0.000 0.000 0.290 189 I C 0.994 177.188 176.117 0.128 0.000 1.056 189 I CA -0.574 60.775 61.300 0.082 0.000 1.057 189 I CB 1.431 39.427 38.000 -0.006 0.000 1.240 189 I HN 0.829 nan 8.210 nan 0.000 0.423 190 G N 5.928 114.763 108.800 0.059 0.000 2.283 190 G HA2 -0.320 3.640 3.960 0.000 0.000 0.280 190 G HA3 -0.320 3.640 3.960 0.000 0.000 0.280 190 G C 0.575 175.499 174.900 0.039 0.000 1.029 190 G CA 0.548 45.678 45.100 0.051 0.000 0.840 190 G HN 0.819 nan 8.290 nan 0.000 0.505 191 N N -1.896 116.817 118.700 0.023 0.000 2.741 191 N HA -0.191 4.550 4.740 0.000 0.000 0.250 191 N C 0.357 175.852 175.510 -0.026 0.000 1.115 191 N CA 1.946 54.994 53.050 -0.004 0.000 0.724 191 N CB -0.583 37.900 38.487 -0.007 0.000 1.090 191 N HN 1.039 nan 8.380 nan 0.000 0.558 192 R N 0.519 121.005 120.500 -0.022 0.000 2.621 192 R HA 0.578 4.918 4.340 0.000 0.000 0.292 192 R C -0.507 175.663 176.300 -0.216 0.000 0.969 192 R CA -0.576 55.432 56.100 -0.153 0.000 0.887 192 R CB 1.191 31.365 30.300 -0.210 0.000 1.180 192 R HN 0.057 nan 8.270 nan 0.000 0.450 193 I N 4.324 124.701 120.570 -0.322 0.000 2.353 193 I HA 0.224 4.394 4.170 0.000 0.000 0.293 193 I C -0.914 174.906 176.117 -0.495 0.000 0.992 193 I CA -0.623 60.477 61.300 -0.333 0.000 1.268 193 I CB 1.020 38.814 38.000 -0.344 0.000 1.387 193 I HN 0.575 nan 8.210 nan 0.000 0.478 194 Y N 5.871 126.023 120.300 -0.247 0.000 2.464 194 Y HA 0.357 4.907 4.550 -0.000 0.000 0.326 194 Y C -0.523 175.272 175.900 -0.175 0.000 0.969 194 Y CA -0.665 57.348 58.100 -0.145 0.000 1.270 194 Y CB 0.522 38.937 38.460 -0.075 0.000 1.103 194 Y HN 0.348 nan 8.280 nan 0.000 0.491 195 Y N 2.612 122.981 120.300 0.115 0.000 2.335 195 Y HA 0.140 4.690 4.550 -0.000 0.000 0.331 195 Y C 1.104 177.069 175.900 0.108 0.000 1.094 195 Y CA -0.173 57.985 58.100 0.097 0.000 1.253 195 Y CB 1.163 39.658 38.460 0.059 0.000 1.203 195 Y HN 0.650 nan 8.280 nan 0.000 0.508 196 Q N 1.289 121.265 119.800 0.293 0.000 2.511 196 Q HA 0.202 4.542 4.340 0.000 0.000 0.236 196 Q C -0.218 175.880 176.000 0.163 0.000 0.893 196 Q CA 0.286 56.206 55.803 0.194 0.000 0.947 196 Q CB 0.707 29.543 28.738 0.163 0.000 1.110 196 Q HN 0.568 nan 8.270 nan 0.000 0.591 197 N N 0.374 119.183 118.700 0.181 0.000 2.509 197 N HA 0.455 5.195 4.740 0.000 0.000 0.280 197 N C -1.196 174.388 175.510 0.123 0.000 1.306 197 N CA -0.516 52.616 53.050 0.136 0.000 0.782 197 N CB 1.930 40.494 38.487 0.129 0.000 1.493 197 N HN -0.070 nan 8.380 nan 0.000 0.498 198 R N 0.967 121.526 120.500 0.099 0.000 2.502 198 R HA 0.442 4.782 4.340 0.000 0.000 0.300 198 R C -0.028 176.348 176.300 0.126 0.000 0.984 198 R CA -0.680 55.470 56.100 0.083 0.000 0.882 198 R CB 1.813 32.146 30.300 0.054 0.000 1.180 198 R HN 0.615 nan 8.270 nan 0.000 0.444 199 I N -0.846 119.817 120.570 0.154 0.000 2.692 199 I HA 0.111 4.281 4.170 0.000 0.000 0.284 199 I C 0.097 176.324 176.117 0.184 0.000 1.159 199 I CA 0.162 61.590 61.300 0.213 0.000 1.423 199 I CB 0.642 38.737 38.000 0.159 0.000 1.380 199 I HN 0.459 nan 8.210 nan 0.000 0.580 200 D N 5.651 126.161 120.400 0.184 0.000 3.110 200 D HA 0.255 4.895 4.640 0.000 0.000 0.254 200 D C -0.631 175.738 176.300 0.115 0.000 1.283 200 D CA -0.053 54.022 54.000 0.124 0.000 0.944 200 D CB 0.145 41.005 40.800 0.099 0.000 1.066 200 D HN 0.422 nan 8.370 nan 0.000 0.496 201 K N 0.226 120.700 120.400 0.123 0.000 2.512 201 K HA 0.400 4.720 4.320 0.000 0.000 0.263 201 K C -0.209 176.401 176.600 0.017 0.000 0.966 201 K CA -0.849 55.484 56.287 0.076 0.000 0.851 201 K CB 1.801 34.374 32.500 0.122 0.000 1.395 201 K HN 0.074 nan 8.250 nan 0.000 0.440 202 L N 2.165 123.280 121.223 -0.180 0.000 2.417 202 L HA 0.291 4.631 4.340 0.000 0.000 0.268 202 L C 0.135 176.929 176.870 -0.128 0.000 1.158 202 L CA 0.104 54.736 54.840 -0.346 0.000 0.819 202 L CB 0.172 41.795 42.059 -0.726 0.000 1.112 202 L HN 0.800 nan 8.230 nan 0.000 0.458 203 H N -1.409 117.592 119.070 -0.114 0.000 2.917 203 H HA 0.302 4.858 4.556 -0.000 0.000 0.299 203 H C 0.252 175.470 175.328 -0.184 0.000 1.418 203 H CA -0.489 55.423 56.048 -0.226 0.000 1.138 203 H CB 0.272 29.679 29.762 -0.591 0.000 1.830 203 H HN 0.660 nan 8.280 nan 0.000 0.514 204 T N -1.996 112.544 114.554 -0.024 0.000 9.697 204 T HA -0.421 3.929 4.350 0.000 0.000 0.301 204 T C 1.871 176.553 174.700 -0.031 0.000 1.577 204 T CA 4.200 66.301 62.100 0.002 0.000 1.753 204 T CB -2.514 66.416 68.868 0.103 0.000 2.069 204 T HN 1.580 nan 8.240 nan 0.000 0.499 205 T N -0.349 114.184 114.554 -0.035 0.000 2.977 205 T HA 0.001 4.351 4.350 0.000 0.000 0.271 205 T C 1.796 176.446 174.700 -0.083 0.000 1.105 205 T CA 1.582 63.650 62.100 -0.053 0.000 1.116 205 T CB -0.371 68.471 68.868 -0.044 0.000 0.878 205 T HN 0.762 nan 8.240 nan 0.000 0.509 206 R N 0.716 121.137 120.500 -0.132 0.000 2.507 206 R HA 0.383 4.723 4.340 0.000 0.000 0.298 206 R C 0.349 176.607 176.300 -0.071 0.000 0.999 206 R CA -0.163 55.858 56.100 -0.132 0.000 1.082 206 R CB 0.609 30.784 30.300 -0.209 0.000 1.246 206 R HN 0.277 nan 8.270 nan 0.000 0.553 207 S N -0.075 115.621 115.700 -0.006 0.000 2.554 207 S HA 0.136 4.606 4.470 0.000 0.000 0.278 207 S C 1.332 175.888 174.600 -0.074 0.000 1.242 207 S CA -0.793 57.486 58.200 0.133 0.000 1.051 207 S CB 1.394 64.691 63.200 0.161 0.000 0.986 207 S HN 0.142 nan 8.310 nan 0.000 0.502 208 V N 2.571 122.312 119.914 -0.287 0.000 3.306 208 V HA 0.376 4.497 4.120 0.000 0.000 0.264 208 V C 0.085 175.805 176.094 -0.622 0.000 1.149 208 V CA 0.265 62.282 62.300 -0.471 0.000 1.143 208 V CB -1.268 30.229 31.823 -0.543 0.000 0.767 208 V HN 0.660 nan 8.190 nan 0.000 0.476 209 F N 2.130 121.905 119.950 -0.292 0.000 2.445 209 F HA 0.622 5.149 4.527 -0.000 0.000 0.359 209 F C 0.307 175.975 175.800 -0.220 0.000 1.101 209 F CA -0.622 57.192 58.000 -0.309 0.000 1.177 209 F CB 0.419 39.137 39.000 -0.470 0.000 1.110 209 F HN 0.007 nan 8.300 nan 0.000 0.522 210 D N 2.898 123.284 120.400 -0.024 0.000 2.549 210 D HA 0.283 4.923 4.640 0.000 0.000 0.251 210 D C 0.107 176.409 176.300 0.003 0.000 1.153 210 D CA -0.375 53.611 54.000 -0.022 0.000 0.861 210 D CB 2.003 42.785 40.800 -0.030 0.000 1.207 210 D HN 0.339 nan 8.370 nan 0.000 0.543 211 V N 1.743 121.665 119.914 0.013 0.000 3.444 211 V HA 0.433 4.553 4.120 0.000 0.000 0.308 211 V C 0.707 176.842 176.094 0.068 0.000 1.371 211 V CA -0.409 61.926 62.300 0.058 0.000 1.141 211 V CB -0.622 31.273 31.823 0.119 0.000 1.037 211 V HN 0.260 nan 8.190 nan 0.000 0.433 212 R N 1.834 122.360 120.500 0.045 0.000 2.316 212 R HA 0.519 4.859 4.340 0.000 0.000 0.314 212 R C 1.165 177.488 176.300 0.038 0.000 1.069 212 R CA 0.686 56.812 56.100 0.043 0.000 0.959 212 R CB 0.654 30.972 30.300 0.029 0.000 0.987 212 R HN 0.744 nan 8.270 nan 0.000 0.446 213 G N 2.729 111.554 108.800 0.042 0.000 2.255 213 G HA2 -0.232 3.728 3.960 0.000 0.000 0.239 213 G HA3 -0.232 3.728 3.960 0.000 0.000 0.239 213 G C -0.751 174.174 174.900 0.042 0.000 1.083 213 G CA -0.509 44.613 45.100 0.036 0.000 0.826 213 G HN 0.439 nan 8.290 nan 0.000 0.493 214 L N 0.549 121.804 121.223 0.053 0.000 2.409 214 L HA 0.746 5.086 4.340 0.000 0.000 0.272 214 L C 1.509 178.415 176.870 0.059 0.000 0.980 214 L CA 0.394 55.270 54.840 0.060 0.000 0.826 214 L CB 1.742 43.849 42.059 0.079 0.000 1.268 214 L HN 0.392 nan 8.230 nan 0.000 0.407 215 T N -0.337 114.247 114.554 0.050 0.000 2.901 215 T HA 0.204 4.554 4.350 0.000 0.000 0.252 215 T C 0.787 175.514 174.700 0.044 0.000 1.035 215 T CA 0.725 62.850 62.100 0.043 0.000 1.142 215 T CB 0.027 68.915 68.868 0.034 0.000 0.869 215 T HN 0.444 nan 8.240 nan 0.000 0.442 216 S N -0.928 114.802 115.700 0.049 0.000 2.651 216 S HA 0.728 5.198 4.470 0.000 0.000 0.279 216 S C -1.806 172.832 174.600 0.064 0.000 1.148 216 S CA -1.024 57.205 58.200 0.048 0.000 0.837 216 S CB 1.162 64.385 63.200 0.038 0.000 1.138 216 S HN 0.381 nan 8.310 nan 0.000 0.478 217 L N 1.978 123.240 121.223 0.064 0.000 2.330 217 L HA 0.588 4.928 4.340 0.000 0.000 0.271 217 L C -2.273 174.637 176.870 0.067 0.000 1.013 217 L CA -2.231 52.657 54.840 0.081 0.000 0.816 217 L CB 1.429 43.553 42.059 0.108 0.000 1.287 217 L HN 0.494 nan 8.230 nan 0.000 0.435 218 P HA 0.038 nan 4.420 nan 0.000 0.268 218 P C -1.017 176.321 177.300 0.064 0.000 1.205 218 P CA -0.298 62.841 63.100 0.066 0.000 0.771 218 P CB 0.435 32.178 31.700 0.072 0.000 0.858 219 K N 2.343 122.779 120.400 0.059 0.000 2.339 219 K HA 0.328 4.649 4.320 0.000 0.000 0.286 219 K C -1.158 175.477 176.600 0.060 0.000 1.050 219 K CA -0.232 56.089 56.287 0.056 0.000 0.956 219 K CB 0.204 32.738 32.500 0.056 0.000 0.990 219 K HN 0.175 nan 8.250 nan 0.000 0.475 220 V N 4.410 124.358 119.914 0.058 0.000 2.623 220 V HA 0.232 4.352 4.120 0.000 0.000 0.304 220 V C -0.918 175.205 176.094 0.049 0.000 1.054 220 V CA -1.011 61.325 62.300 0.060 0.000 0.882 220 V CB 1.985 33.854 31.823 0.077 0.000 1.002 220 V HN 0.850 nan 8.190 nan 0.000 0.424 221 D N 3.067 123.490 120.400 0.038 0.000 2.392 221 D HA 0.676 5.316 4.640 0.000 0.000 0.246 221 D C -0.590 175.725 176.300 0.025 0.000 1.013 221 D CA -0.290 53.723 54.000 0.021 0.000 0.993 221 D CB 2.531 43.329 40.800 -0.002 0.000 1.219 221 D HN 0.342 nan 8.370 nan 0.000 0.538 222 I N 1.204 121.787 120.570 0.021 0.000 2.436 222 I HA 0.316 4.486 4.170 0.000 0.000 0.289 222 I C -0.598 175.537 176.117 0.031 0.000 1.010 222 I CA -0.633 60.691 61.300 0.041 0.000 1.098 222 I CB 1.490 39.526 38.000 0.060 0.000 1.266 222 I HN 0.000 nan 8.210 nan 0.000 0.434 223 L N 5.858 127.106 121.223 0.041 0.000 2.346 223 L HA 0.460 4.800 4.340 0.000 0.000 0.276 223 L C -0.823 176.166 176.870 0.198 0.000 1.006 223 L CA -0.886 53.982 54.840 0.047 0.000 0.817 223 L CB 1.884 43.831 42.059 -0.186 0.000 1.272 223 L HN 0.433 nan 8.230 nan 0.000 0.421 224 Y N 0.969 121.325 120.300 0.093 0.000 2.301 224 Y HA 0.527 5.077 4.550 0.000 0.000 0.328 224 Y C 0.636 176.713 175.900 0.295 0.000 1.242 224 Y CA -0.216 57.962 58.100 0.129 0.000 1.323 224 Y CB 1.780 40.312 38.460 0.120 0.000 1.266 224 Y HN 0.523 nan 8.280 nan 0.000 0.527 225 G N 4.029 112.752 108.800 -0.127 0.000 2.478 225 G HA2 0.538 4.498 3.960 0.000 0.000 0.317 225 G HA3 0.538 4.498 3.960 0.000 0.000 0.317 225 G C -2.119 172.863 174.900 0.137 0.000 1.259 225 G CA -0.430 44.711 45.100 0.068 0.000 0.933 225 G HN 0.675 nan 8.290 nan 0.000 0.478 226 Y N -1.417 118.916 120.300 0.054 0.000 2.750 226 Y HA 0.527 5.077 4.550 0.000 0.000 0.335 226 Y C -0.303 175.639 175.900 0.071 0.000 1.252 226 Y CA -1.641 56.496 58.100 0.062 0.000 1.064 226 Y CB 0.560 39.106 38.460 0.142 0.000 1.321 226 Y HN 0.486 nan 8.280 nan 0.000 0.451 227 Q N 1.845 121.747 119.800 0.170 0.000 2.286 227 Q HA 0.111 4.451 4.340 0.000 0.000 0.290 227 Q C -0.628 175.382 176.000 0.016 0.000 1.049 227 Q CA 1.465 57.309 55.803 0.069 0.000 0.923 227 Q CB 0.043 28.845 28.738 0.107 0.000 1.183 227 Q HN 0.755 nan 8.270 nan 0.000 0.383 228 D N 0.823 121.184 120.400 -0.066 0.000 3.090 228 D HA -0.138 4.502 4.640 0.000 0.000 0.215 228 D C -0.744 175.418 176.300 -0.230 0.000 1.140 228 D CA 1.174 55.133 54.000 -0.067 0.000 0.937 228 D CB -0.979 39.855 40.800 0.055 0.000 1.108 228 D HN 0.756 nan 8.370 nan 0.000 0.420 229 D N 0.817 120.884 120.400 -0.554 0.000 2.493 229 D HA 0.126 4.766 4.640 0.000 0.000 0.240 229 D C -2.091 174.045 176.300 -0.273 0.000 1.142 229 D CA -0.770 52.772 54.000 -0.764 0.000 0.872 229 D CB 0.285 40.649 40.800 -0.727 0.000 1.173 229 D HN 0.124 nan 8.370 nan 0.000 0.467 230 P HA 0.062 nan 4.420 nan 0.000 0.276 230 P C 0.300 177.516 177.300 -0.138 0.000 1.230 230 P CA -0.271 62.725 63.100 -0.173 0.000 0.776 230 P CB 1.378 32.819 31.700 -0.432 0.000 0.888 231 E N 2.910 123.094 120.200 -0.027 0.000 2.216 231 E HA -0.182 4.168 4.350 0.000 0.000 0.192 231 E C 1.411 178.083 176.600 0.120 0.000 0.988 231 E CA 0.667 57.086 56.400 0.032 0.000 0.834 231 E CB -0.373 29.324 29.700 -0.004 0.000 0.772 231 E HN 0.554 nan 8.360 nan 0.000 0.479 232 Y N -0.200 120.171 120.300 0.119 0.000 2.403 232 Y HA -0.089 4.462 4.550 0.000 0.000 0.291 232 Y C 1.690 177.661 175.900 0.120 0.000 1.143 232 Y CA 0.678 58.842 58.100 0.106 0.000 1.257 232 Y CB -0.579 37.925 38.460 0.074 0.000 0.984 232 Y HN -0.023 nan 8.280 nan 0.000 0.550 233 L N -1.013 120.044 121.223 -0.276 0.000 2.141 233 L HA -0.172 4.169 4.340 0.000 0.000 0.209 233 L C 2.039 178.880 176.870 -0.049 0.000 1.094 233 L CA 1.262 56.005 54.840 -0.162 0.000 0.763 233 L CB -0.638 41.236 42.059 -0.308 0.000 0.908 233 L HN 0.217 nan 8.230 nan 0.000 0.437 234 Y N 0.026 120.301 120.300 -0.042 0.000 2.242 234 Y HA -0.233 4.318 4.550 0.000 0.000 0.291 234 Y C 2.504 178.425 175.900 0.036 0.000 1.137 234 Y CA 1.137 59.233 58.100 -0.006 0.000 1.181 234 Y CB -0.372 38.068 38.460 -0.034 0.000 0.989 234 Y HN 0.207 nan 8.280 nan 0.000 0.527 235 D N -0.248 120.285 120.400 0.222 0.000 2.117 235 D HA -0.179 4.461 4.640 0.000 0.000 0.197 235 D C 2.273 178.676 176.300 0.171 0.000 0.987 235 D CA 1.420 55.525 54.000 0.175 0.000 0.829 235 D CB -0.338 40.565 40.800 0.173 0.000 0.961 235 D HN 0.357 nan 8.370 nan 0.000 0.460 236 A N 1.321 124.249 122.820 0.180 0.000 1.902 236 A HA -0.074 4.246 4.320 0.000 0.000 0.217 236 A C 2.354 180.046 177.584 0.179 0.000 1.181 236 A CA 2.258 54.406 52.037 0.185 0.000 0.623 236 A CB -0.648 18.431 19.000 0.131 0.000 0.818 236 A HN 0.248 nan 8.150 nan 0.000 0.443 237 A N 0.075 122.949 122.820 0.091 0.000 1.877 237 A HA -0.076 4.244 4.320 0.000 0.000 0.216 237 A C 2.125 179.783 177.584 0.124 0.000 1.186 237 A CA 1.494 53.574 52.037 0.070 0.000 0.620 237 A CB -0.677 18.323 19.000 0.000 0.000 0.822 237 A HN 0.495 nan 8.150 nan 0.000 0.443 238 I N -0.488 120.154 120.570 0.120 0.000 2.151 238 I HA -0.372 3.798 4.170 0.000 0.000 0.243 238 I C 2.785 178.966 176.117 0.107 0.000 1.080 238 I CA 1.898 63.261 61.300 0.107 0.000 1.339 238 I CB -0.604 37.456 38.000 0.100 0.000 1.039 238 I HN 0.446 nan 8.210 nan 0.000 0.409 239 Q N -0.262 119.618 119.800 0.132 0.000 2.181 239 Q HA -0.220 4.120 4.340 0.000 0.000 0.205 239 Q C 1.351 177.355 176.000 0.008 0.000 0.980 239 Q CA 1.350 57.200 55.803 0.079 0.000 0.862 239 Q CB -0.137 28.657 28.738 0.095 0.000 0.905 239 Q HN 0.608 nan 8.270 nan 0.000 0.429 240 H N -1.213 117.879 119.070 0.037 0.000 2.538 240 H HA 0.227 4.783 4.556 0.000 0.000 0.286 240 H C 0.620 175.966 175.328 0.030 0.000 1.035 240 H CA 0.504 56.571 56.048 0.031 0.000 1.169 240 H CB 0.232 30.013 29.762 0.031 0.000 1.417 240 H HN 0.364 nan 8.280 nan 0.000 0.567 241 G N 0.977 109.835 108.800 0.097 0.000 2.246 241 G HA2 -0.283 3.677 3.960 0.000 0.000 0.273 241 G HA3 -0.283 3.677 3.960 0.000 0.000 0.273 241 G C 0.403 175.347 174.900 0.075 0.000 1.055 241 G CA 0.273 45.415 45.100 0.070 0.000 0.851 241 G HN 0.487 nan 8.290 nan 0.000 0.500 242 V N -2.988 116.975 119.914 0.083 0.000 2.843 242 V HA 0.553 4.673 4.120 0.000 0.000 0.305 242 V C 1.358 177.490 176.094 0.063 0.000 1.065 242 V CA 0.095 62.437 62.300 0.070 0.000 1.116 242 V CB 1.283 33.143 31.823 0.063 0.000 0.968 242 V HN 0.104 nan 8.190 nan 0.000 0.487 243 K N 2.417 122.854 120.400 0.061 0.000 2.284 243 K HA 0.332 4.652 4.320 0.000 0.000 0.198 243 K C 0.664 177.302 176.600 0.063 0.000 1.048 243 K CA 1.058 57.381 56.287 0.061 0.000 0.987 243 K CB 0.723 33.261 32.500 0.063 0.000 0.800 243 K HN 1.002 nan 8.250 nan 0.000 0.486 244 G N 0.418 109.257 108.800 0.065 0.000 2.690 244 G HA2 0.658 4.618 3.960 0.000 0.000 0.293 244 G HA3 0.658 4.618 3.960 0.000 0.000 0.293 244 G C -1.406 173.531 174.900 0.062 0.000 1.399 244 G CA -0.591 44.548 45.100 0.066 0.000 0.890 244 G HN -0.017 nan 8.290 nan 0.000 0.485 245 I N 0.904 121.511 120.570 0.061 0.000 2.512 245 I HA 0.307 4.477 4.170 0.000 0.000 0.287 245 I C -0.627 175.536 176.117 0.076 0.000 1.069 245 I CA -0.964 60.370 61.300 0.057 0.000 1.056 245 I CB 2.418 40.449 38.000 0.051 0.000 1.229 245 I HN 0.130 nan 8.210 nan 0.000 0.429 246 V N 6.583 126.546 119.914 0.082 0.000 2.383 246 V HA 0.197 4.317 4.120 0.000 0.000 0.275 246 V C -0.820 175.358 176.094 0.139 0.000 1.036 246 V CA -0.534 61.827 62.300 0.101 0.000 0.889 246 V CB 1.369 33.252 31.823 0.100 0.000 0.985 246 V HN 0.471 nan 8.190 nan 0.000 0.459 247 Y N 5.091 125.400 120.300 0.016 0.000 2.385 247 Y HA 0.629 5.179 4.550 0.000 0.000 0.341 247 Y C 0.440 176.343 175.900 0.004 0.000 0.965 247 Y CA -1.405 56.706 58.100 0.018 0.000 1.180 247 Y CB 1.047 39.537 38.460 0.051 0.000 1.139 247 Y HN 0.656 nan 8.280 nan 0.000 0.502 248 A N 6.072 128.661 122.820 -0.386 0.000 2.990 248 A HA 0.495 4.815 4.320 0.000 0.000 0.282 248 A C 0.831 177.862 177.584 -0.922 0.000 1.688 248 A CA 0.182 51.947 52.037 -0.454 0.000 1.391 248 A CB -1.203 17.685 19.000 -0.188 0.000 1.112 248 A HN 0.995 nan 8.150 nan 0.000 0.588 249 G N 1.153 109.252 108.800 -1.168 0.000 2.634 249 G HA2 0.454 4.414 3.960 0.000 0.000 0.255 249 G HA3 0.454 4.414 3.960 0.000 0.000 0.255 249 G C 0.221 174.846 174.900 -0.457 0.000 1.205 249 G CA -0.734 43.699 45.100 -1.112 0.000 0.884 249 G HN 0.634 nan 8.290 nan 0.000 0.549 250 M N 1.055 120.516 119.600 -0.231 0.000 2.233 250 M HA 0.391 4.871 4.480 0.000 0.000 0.350 250 M C 1.355 177.612 176.300 -0.071 0.000 1.176 250 M CA 0.912 56.139 55.300 -0.122 0.000 1.150 250 M CB 0.723 33.303 32.600 -0.033 0.000 1.530 250 M HN 1.045 nan 8.290 nan 0.000 0.459 251 G N 1.926 110.690 108.800 -0.061 0.000 2.634 251 G HA2 -0.288 3.672 3.960 0.000 0.000 0.309 251 G HA3 -0.288 3.672 3.960 0.000 0.000 0.309 251 G C 0.141 175.020 174.900 -0.036 0.000 1.265 251 G CA 0.109 45.187 45.100 -0.036 0.000 0.998 251 G HN 1.144 nan 8.290 nan 0.000 0.551 252 A N 0.708 123.521 122.820 -0.012 0.000 3.118 252 A HA 0.648 4.969 4.320 0.000 0.000 0.256 252 A C 1.855 179.449 177.584 0.018 0.000 1.667 252 A CA 1.340 53.376 52.037 -0.000 0.000 1.338 252 A CB -1.226 17.779 19.000 0.009 0.000 1.127 252 A HN 2.817 nan 8.150 nan 0.000 0.634 253 G N 0.362 109.165 108.800 0.005 0.000 2.198 253 G HA2 -0.232 3.728 3.960 0.000 0.000 0.260 253 G HA3 -0.232 3.728 3.960 0.000 0.000 0.260 253 G C 0.367 175.374 174.900 0.180 0.000 1.025 253 G CA 0.401 45.546 45.100 0.075 0.000 0.769 253 G HN 0.780 nan 8.290 nan 0.000 0.507 254 S N -1.105 114.668 115.700 0.123 0.000 2.572 254 S HA 0.509 4.979 4.470 0.000 0.000 0.279 254 S C 0.583 175.310 174.600 0.212 0.000 1.341 254 S CA 0.155 58.425 58.200 0.118 0.000 1.043 254 S CB 1.863 65.097 63.200 0.057 0.000 0.887 254 S HN 0.940 nan 8.310 nan 0.000 0.516 255 V N 2.252 122.216 119.914 0.082 0.000 2.656 255 V HA 0.556 4.676 4.120 0.000 0.000 0.307 255 V C 0.288 176.351 176.094 -0.052 0.000 1.051 255 V CA -1.056 61.230 62.300 -0.022 0.000 0.893 255 V CB 1.713 33.421 31.823 -0.192 0.000 0.999 255 V HN 0.959 nan 8.190 nan 0.000 0.426 256 S N 2.391 118.050 115.700 -0.069 0.000 2.655 256 S HA 0.340 4.810 4.470 0.000 0.000 0.265 256 S C 1.363 175.895 174.600 -0.113 0.000 1.240 256 S CA -0.005 58.151 58.200 -0.075 0.000 0.986 256 S CB 1.459 64.614 63.200 -0.076 0.000 0.985 256 S HN 1.368 nan 8.310 nan 0.000 0.562 257 V N -0.757 119.101 119.914 -0.093 0.000 2.594 257 V HA -0.116 4.004 4.120 0.000 0.000 0.253 257 V C 2.338 178.352 176.094 -0.134 0.000 1.069 257 V CA 1.476 63.715 62.300 -0.101 0.000 1.082 257 V CB -1.283 30.498 31.823 -0.070 0.000 0.680 257 V HN 0.828 nan 8.190 nan 0.000 0.469 258 R N 1.185 121.603 120.500 -0.137 0.000 2.093 258 R HA 0.118 4.458 4.340 0.000 0.000 0.224 258 R C 2.564 178.693 176.300 -0.285 0.000 1.101 258 R CA 1.251 57.255 56.100 -0.160 0.000 0.979 258 R CB -0.773 29.458 30.300 -0.115 0.000 0.877 258 R HN 0.598 nan 8.270 nan 0.000 0.441 259 G N 1.010 109.623 108.800 -0.311 0.000 2.421 259 G HA2 -0.176 3.784 3.960 0.000 0.000 0.217 259 G HA3 -0.176 3.784 3.960 0.000 0.000 0.217 259 G C 1.440 175.974 174.900 -0.609 0.000 1.143 259 G CA 0.298 45.076 45.100 -0.538 0.000 0.784 259 G HN 0.125 nan 8.290 nan 0.000 0.541 260 I N 1.180 121.528 120.570 -0.371 0.000 2.315 260 I HA -0.147 4.023 4.170 0.000 0.000 0.248 260 I C 3.233 179.182 176.117 -0.281 0.000 1.117 260 I CA 0.881 62.008 61.300 -0.288 0.000 1.404 260 I CB -0.081 37.809 38.000 -0.183 0.000 1.071 260 I HN 0.251 nan 8.210 nan 0.000 0.419 261 A N 0.723 123.382 122.820 -0.268 0.000 1.898 261 A HA -0.108 4.212 4.320 0.000 0.000 0.216 261 A C 2.418 179.836 177.584 -0.276 0.000 1.181 261 A CA 1.794 53.703 52.037 -0.213 0.000 0.620 261 A CB -1.358 17.547 19.000 -0.159 0.000 0.819 261 A HN 0.446 nan 8.150 nan 0.000 0.442 262 G N -0.762 107.743 108.800 -0.490 0.000 2.422 262 G HA2 -0.182 3.778 3.960 0.000 0.000 0.218 262 G HA3 -0.182 3.778 3.960 0.000 0.000 0.218 262 G C 1.615 176.213 174.900 -0.503 0.000 1.140 262 G CA 1.113 45.834 45.100 -0.632 0.000 0.775 262 G HN 0.469 nan 8.290 nan 0.000 0.545 263 M N -0.231 119.040 119.600 -0.548 0.000 2.254 263 M HA 0.057 4.537 4.480 0.000 0.000 0.265 263 M C 2.726 178.955 176.300 -0.118 0.000 1.066 263 M CA 0.885 56.047 55.300 -0.231 0.000 1.123 263 M CB -0.150 32.308 32.600 -0.236 0.000 1.388 263 M HN 0.121 nan 8.290 nan 0.000 0.425 264 R N 0.413 120.830 120.500 -0.139 0.000 2.090 264 R HA -0.062 4.278 4.340 0.000 0.000 0.228 264 R C 2.091 178.361 176.300 -0.050 0.000 1.110 264 R CA 1.005 57.056 56.100 -0.082 0.000 0.973 264 R CB -0.198 30.051 30.300 -0.084 0.000 0.869 264 R HN 0.393 nan 8.270 nan 0.000 0.440 265 K N 0.622 120.990 120.400 -0.053 0.000 2.057 265 K HA -0.102 4.218 4.320 0.000 0.000 0.207 265 K C 2.188 178.795 176.600 0.012 0.000 1.049 265 K CA 1.469 57.747 56.287 -0.015 0.000 0.931 265 K CB -0.166 32.333 32.500 -0.003 0.000 0.714 265 K HN 0.121 nan 8.250 nan 0.000 0.440 266 A N 1.401 124.236 122.820 0.026 0.000 1.877 266 A HA -0.146 4.174 4.320 0.000 0.000 0.216 266 A C 2.009 179.611 177.584 0.031 0.000 1.186 266 A CA 1.216 53.285 52.037 0.053 0.000 0.620 266 A CB -0.456 18.602 19.000 0.096 0.000 0.822 266 A HN 0.086 nan 8.150 nan 0.000 0.443 267 L N -0.008 121.222 121.223 0.011 0.000 2.191 267 L HA -0.117 4.223 4.340 0.000 0.000 0.212 267 L C 2.268 179.141 176.870 0.006 0.000 1.103 267 L CA 1.794 56.637 54.840 0.005 0.000 0.769 267 L CB -1.498 40.555 42.059 -0.010 0.000 0.908 267 L HN 0.546 nan 8.230 nan 0.000 0.438 268 E N -0.316 119.886 120.200 0.003 0.000 2.150 268 E HA -0.151 4.199 4.350 0.000 0.000 0.193 268 E C 1.086 177.693 176.600 0.012 0.000 0.985 268 E CA 0.572 56.974 56.400 0.004 0.000 0.814 268 E CB 0.319 30.019 29.700 -0.000 0.000 0.752 268 E HN 0.271 nan 8.360 nan 0.000 0.466 269 K N -0.493 119.919 120.400 0.019 0.000 2.469 269 K HA 0.106 4.426 4.320 0.000 0.000 0.201 269 K C 0.816 177.432 176.600 0.027 0.000 1.028 269 K CA 0.634 56.936 56.287 0.025 0.000 1.170 269 K CB 0.778 33.297 32.500 0.033 0.000 0.874 269 K HN 0.253 nan 8.250 nan 0.000 0.507 270 G N 1.008 109.822 108.800 0.024 0.000 2.148 270 G HA2 -0.258 3.702 3.960 0.000 0.000 0.254 270 G HA3 -0.258 3.702 3.960 0.000 0.000 0.254 270 G C 0.209 175.128 174.900 0.033 0.000 0.981 270 G CA 0.264 45.380 45.100 0.026 0.000 0.670 270 G HN 0.171 nan 8.290 nan 0.000 0.528 271 V N 0.950 120.886 119.914 0.037 0.000 2.530 271 V HA 0.451 4.571 4.120 0.000 0.000 0.282 271 V C 1.065 177.183 176.094 0.040 0.000 1.048 271 V CA -0.647 61.680 62.300 0.045 0.000 0.997 271 V CB 1.741 33.598 31.823 0.056 0.000 0.987 271 V HN 0.221 nan 8.190 nan 0.000 0.477 272 V N 6.036 125.975 119.914 0.042 0.000 2.488 272 V HA 0.238 4.358 4.120 0.000 0.000 0.277 272 V C 0.138 176.251 176.094 0.030 0.000 1.046 272 V CA -0.235 62.084 62.300 0.032 0.000 0.986 272 V CB 1.476 33.322 31.823 0.038 0.000 0.989 272 V HN 0.619 nan 8.190 nan 0.000 0.475 273 V N 6.645 126.568 119.914 0.015 0.000 2.398 273 V HA 0.477 4.597 4.120 0.000 0.000 0.286 273 V C -0.060 176.024 176.094 -0.017 0.000 1.026 273 V CA -0.506 61.808 62.300 0.023 0.000 0.868 273 V CB 1.496 33.337 31.823 0.029 0.000 0.982 273 V HN 0.866 nan 8.190 nan 0.000 0.443 274 M N 6.385 125.978 119.600 -0.013 0.000 2.125 274 M HA 0.506 4.986 4.480 0.000 0.000 0.321 274 M C -0.432 175.877 176.300 0.014 0.000 0.983 274 M CA -0.327 54.916 55.300 -0.094 0.000 0.934 274 M CB 1.046 33.528 32.600 -0.196 0.000 1.542 274 M HN 0.508 nan 8.290 nan 0.000 0.424 275 R N 2.903 123.420 120.500 0.028 0.000 2.216 275 R HA 0.509 4.849 4.340 0.000 0.000 0.332 275 R C -0.240 176.092 176.300 0.053 0.000 1.056 275 R CA -0.278 55.910 56.100 0.146 0.000 0.901 275 R CB 1.137 31.541 30.300 0.173 0.000 1.039 275 R HN 0.842 nan 8.270 nan 0.000 0.456 276 S N 1.086 116.798 115.700 0.019 0.000 2.788 276 S HA 0.502 4.972 4.470 0.000 0.000 0.291 276 S C -0.561 173.974 174.600 -0.108 0.000 1.061 276 S CA -0.445 57.741 58.200 -0.023 0.000 0.923 276 S CB 1.863 65.064 63.200 0.001 0.000 1.339 276 S HN 0.510 nan 8.310 nan 0.000 0.591 277 T N -0.281 114.207 114.554 -0.110 0.000 2.909 277 T HA 0.449 4.799 4.350 0.000 0.000 0.299 277 T C 0.460 175.064 174.700 -0.160 0.000 1.073 277 T CA -0.638 61.368 62.100 -0.157 0.000 0.999 277 T CB 1.259 70.075 68.868 -0.087 0.000 1.098 277 T HN 0.697 nan 8.240 nan 0.000 0.477 278 R N 1.550 121.910 120.500 -0.233 0.000 2.276 278 R HA 0.087 4.427 4.340 0.000 0.000 0.196 278 R C 1.732 177.985 176.300 -0.078 0.000 0.961 278 R CA 1.220 57.203 56.100 -0.195 0.000 1.024 278 R CB -0.836 29.178 30.300 -0.477 0.000 0.940 278 R HN 0.672 nan 8.270 nan 0.000 0.480 279 T N -2.617 111.889 114.554 -0.080 0.000 2.759 279 T HA 0.012 4.363 4.350 0.000 0.000 0.269 279 T C 1.750 176.434 174.700 -0.026 0.000 1.042 279 T CA 1.532 63.605 62.100 -0.044 0.000 1.140 279 T CB -0.239 68.602 68.868 -0.044 0.000 0.864 279 T HN 0.533 nan 8.240 nan 0.000 0.455 280 G N 1.095 109.878 108.800 -0.028 0.000 2.352 280 G HA2 -0.132 3.828 3.960 0.000 0.000 0.204 280 G HA3 -0.132 3.828 3.960 0.000 0.000 0.204 280 G C -0.038 174.840 174.900 -0.037 0.000 1.004 280 G CA -0.030 45.056 45.100 -0.024 0.000 0.648 280 G HN 0.722 nan 8.290 nan 0.000 0.491 281 N N 0.062 118.738 118.700 -0.040 0.000 2.610 281 N HA 0.590 5.330 4.740 0.000 0.000 0.264 281 N C 0.039 175.525 175.510 -0.041 0.000 1.348 281 N CA 0.489 53.509 53.050 -0.049 0.000 0.819 281 N CB 2.087 40.539 38.487 -0.057 0.000 1.521 281 N HN 1.581 nan 8.380 nan 0.000 0.497 282 G N 0.132 108.907 108.800 -0.042 0.000 2.603 282 G HA2 -0.057 3.903 3.960 0.000 0.000 0.686 282 G HA3 -0.057 3.903 3.960 0.000 0.000 0.686 282 G C -1.614 173.283 174.900 -0.004 0.000 1.286 282 G CA -0.886 44.198 45.100 -0.027 0.000 0.871 282 G HN 0.361 nan 8.290 nan 0.000 0.568 283 I N 0.050 120.625 120.570 0.009 0.000 2.353 283 I HA 0.456 4.626 4.170 0.000 0.000 0.293 283 I C 0.738 176.879 176.117 0.039 0.000 0.992 283 I CA -0.706 60.617 61.300 0.039 0.000 1.268 283 I CB 1.723 39.749 38.000 0.044 0.000 1.387 283 I HN 0.421 nan 8.210 nan 0.000 0.478 284 V N 9.415 129.362 119.914 0.057 0.000 2.334 284 V HA 0.318 4.438 4.120 0.000 0.000 0.267 284 V C -1.876 174.261 176.094 0.073 0.000 1.040 284 V CA -1.376 60.953 62.300 0.049 0.000 0.866 284 V CB 0.723 32.571 31.823 0.042 0.000 1.019 284 V HN 0.631 nan 8.190 nan 0.000 0.468 285 P HA 0.356 nan 4.420 nan 0.000 0.276 285 P C -2.777 174.564 177.300 0.068 0.000 1.244 285 P CA -1.843 61.298 63.100 0.068 0.000 0.801 285 P CB 0.438 32.163 31.700 0.040 0.000 1.006 286 P HA 0.233 nan 4.420 nan 0.000 0.271 286 P C -0.685 176.639 177.300 0.040 0.000 1.218 286 P CA 0.668 63.809 63.100 0.069 0.000 0.780 286 P CB 0.228 31.978 31.700 0.083 0.000 0.901 287 D N 0.919 121.337 120.400 0.030 0.000 2.318 287 D HA 0.040 4.680 4.640 0.000 0.000 0.233 287 D C 0.739 177.045 176.300 0.010 0.000 1.348 287 D CA -0.333 53.677 54.000 0.017 0.000 0.983 287 D CB 0.590 41.399 40.800 0.015 0.000 1.416 287 D HN 0.331 nan 8.370 nan 0.000 0.558 288 E N 2.104 122.309 120.200 0.009 0.000 2.273 288 E HA -0.195 4.155 4.350 0.000 0.000 0.198 288 E C 0.640 177.238 176.600 -0.004 0.000 1.002 288 E CA 1.488 57.890 56.400 0.004 0.000 0.828 288 E CB 0.025 29.728 29.700 0.004 0.000 0.747 288 E HN 0.537 nan 8.360 nan 0.000 0.491 289 E N 0.159 120.356 120.200 -0.005 0.000 2.478 289 E HA 0.115 4.465 4.350 0.000 0.000 0.194 289 E C 0.203 176.792 176.600 -0.019 0.000 1.045 289 E CA 0.044 56.437 56.400 -0.012 0.000 0.868 289 E CB 0.210 29.904 29.700 -0.011 0.000 0.885 289 E HN 0.351 nan 8.360 nan 0.000 0.505 290 L N 2.576 123.789 121.223 -0.017 0.000 2.334 290 L HA 0.355 4.696 4.340 0.000 0.000 0.275 290 L C -2.027 174.824 176.870 -0.031 0.000 1.036 290 L CA -2.227 52.597 54.840 -0.026 0.000 0.807 290 L CB 1.066 43.116 42.059 -0.015 0.000 1.231 290 L HN -0.128 nan 8.230 nan 0.000 0.438 291 P HA 0.276 nan 4.420 nan 0.000 0.274 291 P C 0.003 177.279 177.300 -0.040 0.000 1.246 291 P CA 0.220 63.290 63.100 -0.050 0.000 0.795 291 P CB 1.058 32.713 31.700 -0.076 0.000 1.006 292 G N -0.109 108.671 108.800 -0.033 0.000 2.828 292 G HA2 -0.154 3.806 3.960 0.000 0.000 0.463 292 G HA3 -0.154 3.806 3.960 0.000 0.000 0.463 292 G C -0.801 174.076 174.900 -0.037 0.000 1.394 292 G CA -0.469 44.613 45.100 -0.030 0.000 0.862 292 G HN 0.574 nan 8.290 nan 0.000 0.540 293 L N -0.752 120.430 121.223 -0.068 0.000 2.416 293 L HA 0.796 5.136 4.340 0.000 0.000 0.263 293 L C 1.041 177.841 176.870 -0.116 0.000 1.065 293 L CA -1.025 53.753 54.840 -0.104 0.000 0.798 293 L CB 1.448 43.399 42.059 -0.179 0.000 1.267 293 L HN 0.980 nan 8.230 nan 0.000 0.467 294 V N -2.497 117.343 119.914 -0.124 0.000 2.628 294 V HA 0.383 4.504 4.120 0.000 0.000 0.306 294 V C 0.604 176.609 176.094 -0.149 0.000 1.045 294 V CA -0.275 61.978 62.300 -0.078 0.000 0.905 294 V CB 1.553 33.391 31.823 0.024 0.000 0.997 294 V HN 0.859 nan 8.190 nan 0.000 0.436 295 S N 0.921 116.583 115.700 -0.065 0.000 2.650 295 S HA 0.044 4.514 4.470 0.000 0.000 0.219 295 S C 0.763 175.504 174.600 0.236 0.000 0.960 295 S CA 0.517 58.760 58.200 0.071 0.000 0.925 295 S CB -0.946 62.326 63.200 0.120 0.000 0.775 295 S HN 1.265 nan 8.310 nan 0.000 0.525 296 D N 1.754 122.258 120.400 0.173 0.000 3.955 296 D HA -0.274 4.366 4.640 0.000 0.000 0.142 296 D C 0.841 177.239 176.300 0.162 0.000 0.877 296 D CA 2.516 56.656 54.000 0.233 0.000 1.100 296 D CB -1.501 39.484 40.800 0.308 0.000 0.533 296 D HN 0.657 nan 8.370 nan 0.000 0.546 297 S N 0.194 115.985 115.700 0.153 0.000 2.540 297 S HA 0.285 4.755 4.470 0.000 0.000 0.218 297 S C 0.862 175.487 174.600 0.042 0.000 0.977 297 S CA -0.546 57.703 58.200 0.082 0.000 0.918 297 S CB 0.260 63.503 63.200 0.072 0.000 0.806 297 S HN 0.370 nan 8.310 nan 0.000 0.496 298 L N 4.752 126.024 121.223 0.081 0.000 2.410 298 L HA 0.316 4.656 4.340 0.000 0.000 0.273 298 L C 0.537 177.436 176.870 0.047 0.000 1.152 298 L CA 0.144 54.998 54.840 0.024 0.000 0.855 298 L CB -0.546 41.606 42.059 0.155 0.000 1.129 298 L HN 0.519 nan 8.230 nan 0.000 0.463 299 N N 5.286 123.979 118.700 -0.012 0.000 2.347 299 N HA 0.230 4.970 4.740 0.000 0.000 0.253 299 N C -2.170 173.407 175.510 0.112 0.000 1.274 299 N CA -1.708 51.367 53.050 0.042 0.000 0.941 299 N CB -0.139 38.366 38.487 0.031 0.000 1.200 299 N HN 0.158 nan 8.380 nan 0.000 0.514 300 P HA -0.198 nan 4.420 nan 0.000 0.215 300 P C 1.122 178.497 177.300 0.125 0.000 1.163 300 P CA 2.929 66.088 63.100 0.097 0.000 0.894 300 P CB -0.205 31.537 31.700 0.069 0.000 0.791 301 A N -1.124 121.767 122.820 0.118 0.000 1.908 301 A HA -0.270 4.050 4.320 0.000 0.000 0.218 301 A C 2.019 179.652 177.584 0.082 0.000 1.181 301 A CA 2.077 54.163 52.037 0.082 0.000 0.627 301 A CB -1.864 17.162 19.000 0.043 0.000 0.818 301 A HN 0.249 nan 8.150 nan 0.000 0.445 302 H N -0.581 118.503 119.070 0.023 0.000 2.363 302 H HA 0.155 4.711 4.556 0.001 0.000 0.301 302 H C 2.466 177.881 175.328 0.145 0.000 1.074 302 H CA 1.454 57.500 56.048 -0.003 0.000 1.354 302 H CB -0.261 29.313 29.762 -0.314 0.000 1.397 302 H HN 0.504 nan 8.280 nan 0.000 0.516 303 A N 0.969 123.970 122.820 0.302 0.000 1.908 303 A HA -0.259 4.061 4.320 0.000 0.000 0.218 303 A C 2.291 180.093 177.584 0.363 0.000 1.181 303 A CA 1.929 54.223 52.037 0.429 0.000 0.627 303 A CB -0.615 18.627 19.000 0.402 0.000 0.818 303 A HN 0.407 nan 8.150 nan 0.000 0.445 304 R N -0.436 120.204 120.500 0.233 0.000 2.083 304 R HA -0.146 4.194 4.340 0.000 0.000 0.237 304 R C 1.905 178.295 176.300 0.149 0.000 1.137 304 R CA 1.895 58.099 56.100 0.174 0.000 0.951 304 R CB -0.366 30.005 30.300 0.118 0.000 0.851 304 R HN 0.426 nan 8.270 nan 0.000 0.434 305 I N 1.188 121.843 120.570 0.143 0.000 2.151 305 I HA -0.280 3.890 4.170 0.000 0.000 0.243 305 I C 2.383 178.458 176.117 -0.069 0.000 1.080 305 I CA 1.123 62.480 61.300 0.094 0.000 1.339 305 I CB -1.159 36.927 38.000 0.143 0.000 1.039 305 I HN 0.338 nan 8.210 nan 0.000 0.409 306 L N 0.345 121.519 121.223 -0.081 0.000 2.141 306 L HA -0.143 4.197 4.340 0.000 0.000 0.209 306 L C 2.222 178.991 176.870 -0.169 0.000 1.094 306 L CA 1.434 56.051 54.840 -0.372 0.000 0.763 306 L CB -0.720 41.026 42.059 -0.521 0.000 0.908 306 L HN 0.123 nan 8.230 nan 0.000 0.437 307 L N -0.772 120.560 121.223 0.181 0.000 2.056 307 L HA -0.164 4.176 4.340 0.000 0.000 0.207 307 L C 2.365 179.307 176.870 0.120 0.000 1.078 307 L CA 1.902 56.916 54.840 0.290 0.000 0.749 307 L CB -0.496 41.743 42.059 0.300 0.000 0.901 307 L HN 0.305 nan 8.230 nan 0.000 0.433 308 M N -1.337 118.302 119.600 0.066 0.000 2.080 308 M HA -0.267 4.213 4.480 0.000 0.000 0.260 308 M C 2.201 178.496 176.300 -0.007 0.000 1.068 308 M CA 1.904 57.235 55.300 0.051 0.000 1.109 308 M CB -0.503 32.144 32.600 0.079 0.000 1.342 308 M HN 0.273 nan 8.290 nan 0.000 0.405 309 L N -0.492 120.625 121.223 -0.176 0.000 2.093 309 L HA -0.138 4.203 4.340 0.000 0.000 0.208 309 L C 2.835 179.622 176.870 -0.138 0.000 1.085 309 L CA 0.979 55.615 54.840 -0.340 0.000 0.755 309 L CB -0.896 40.584 42.059 -0.964 0.000 0.904 309 L HN 0.303 nan 8.230 nan 0.000 0.435 310 A N 0.291 123.063 122.820 -0.080 0.000 1.902 310 A HA -0.161 4.159 4.320 0.000 0.000 0.217 310 A C 2.182 179.943 177.584 0.296 0.000 1.181 310 A CA 1.363 53.589 52.037 0.315 0.000 0.623 310 A CB -0.701 18.574 19.000 0.458 0.000 0.818 310 A HN 0.388 nan 8.150 nan 0.000 0.443 311 L N 0.257 121.589 121.223 0.182 0.000 2.456 311 L HA -0.100 4.240 4.340 0.000 0.000 0.224 311 L C 2.597 179.542 176.870 0.124 0.000 1.148 311 L CA 1.406 56.334 54.840 0.146 0.000 0.825 311 L CB -0.575 41.552 42.059 0.113 0.000 0.937 311 L HN 0.662 nan 8.230 nan 0.000 0.450 312 T N -3.909 110.720 114.554 0.125 0.000 3.088 312 T HA -0.015 4.335 4.350 0.000 0.000 0.259 312 T C 1.835 176.600 174.700 0.108 0.000 1.122 312 T CA 0.345 62.507 62.100 0.103 0.000 1.095 312 T CB 0.100 69.023 68.868 0.092 0.000 0.930 312 T HN 0.303 nan 8.240 nan 0.000 0.508 313 R N -0.529 120.061 120.500 0.149 0.000 2.369 313 R HA 0.339 4.680 4.340 0.000 0.000 0.210 313 R C 0.435 176.816 176.300 0.136 0.000 0.881 313 R CA 0.330 56.507 56.100 0.128 0.000 1.031 313 R CB 0.990 31.362 30.300 0.119 0.000 1.184 313 R HN 0.371 nan 8.270 nan 0.000 0.581 314 T N -2.240 112.413 114.554 0.164 0.000 2.749 314 T HA 0.250 4.600 4.350 0.000 0.000 0.310 314 T C -0.582 174.183 174.700 0.107 0.000 1.496 314 T CA -0.506 61.666 62.100 0.120 0.000 1.006 314 T CB 1.832 70.765 68.868 0.108 0.000 1.457 314 T HN -0.109 nan 8.240 nan 0.000 0.497 315 S N 0.426 116.168 115.700 0.069 0.000 2.649 315 S HA 0.239 4.709 4.470 0.000 0.000 0.246 315 S C -0.031 174.591 174.600 0.037 0.000 1.057 315 S CA -0.363 57.871 58.200 0.057 0.000 1.051 315 S CB 0.299 63.527 63.200 0.046 0.000 1.018 315 S HN 0.758 nan 8.310 nan 0.000 0.569 316 D N 3.203 123.617 120.400 0.022 0.000 2.412 316 D HA 0.092 4.732 4.640 0.000 0.000 0.257 316 D C -1.858 174.436 176.300 -0.010 0.000 1.217 316 D CA -1.418 52.581 54.000 -0.001 0.000 0.897 316 D CB 1.319 42.109 40.800 -0.018 0.000 1.132 316 D HN 0.028 nan 8.370 nan 0.000 0.493 317 P HA -0.169 nan 4.420 nan 0.000 0.215 317 P C 1.323 178.611 177.300 -0.020 0.000 1.153 317 P CA 1.013 64.108 63.100 -0.008 0.000 0.853 317 P CB 0.216 31.913 31.700 -0.006 0.000 0.788 318 K N 0.283 120.670 120.400 -0.022 0.000 2.097 318 K HA -0.085 4.235 4.320 0.000 0.000 0.206 318 K C 1.707 178.273 176.600 -0.057 0.000 1.049 318 K CA 1.349 57.623 56.287 -0.021 0.000 0.933 318 K CB -0.737 31.755 32.500 -0.013 0.000 0.717 318 K HN 0.018 nan 8.250 nan 0.000 0.442 319 V N 1.563 121.409 119.914 -0.112 0.000 2.488 319 V HA -0.170 3.950 4.120 0.000 0.000 0.246 319 V C 2.431 178.255 176.094 -0.451 0.000 1.046 319 V CA 1.215 63.355 62.300 -0.266 0.000 1.053 319 V CB -0.247 31.413 31.823 -0.272 0.000 0.679 319 V HN 0.222 nan 8.190 nan 0.000 0.458 320 I N 0.019 120.461 120.570 -0.214 0.000 2.226 320 I HA -0.271 3.900 4.170 0.000 0.000 0.245 320 I C 2.642 178.860 176.117 0.169 0.000 1.100 320 I CA 1.543 62.850 61.300 0.011 0.000 1.374 320 I CB -0.345 37.737 38.000 0.136 0.000 1.057 320 I HN 0.348 nan 8.210 nan 0.000 0.413 321 Q N 1.406 121.234 119.800 0.047 0.000 2.084 321 Q HA -0.264 4.076 4.340 0.000 0.000 0.202 321 Q C 2.038 178.090 176.000 0.088 0.000 0.978 321 Q CA 1.840 57.662 55.803 0.032 0.000 0.844 321 Q CB -0.250 28.492 28.738 0.007 0.000 0.898 321 Q HN 0.427 nan 8.270 nan 0.000 0.426 322 E N -1.429 118.838 120.200 0.111 0.000 2.153 322 E HA -0.189 4.161 4.350 0.000 0.000 0.194 322 E C 1.388 178.195 176.600 0.346 0.000 0.988 322 E CA 0.755 57.281 56.400 0.211 0.000 0.811 322 E CB -0.049 29.724 29.700 0.120 0.000 0.746 322 E HN 0.439 nan 8.360 nan 0.000 0.466 323 Y N -0.337 120.150 120.300 0.311 0.000 2.128 323 Y HA -0.204 4.346 4.550 -0.000 0.000 0.284 323 Y C 1.984 178.081 175.900 0.328 0.000 1.154 323 Y CA 0.913 59.258 58.100 0.408 0.000 1.149 323 Y CB -0.872 37.795 38.460 0.346 0.000 0.976 323 Y HN 0.110 nan 8.280 nan 0.000 0.505 324 F N -0.994 119.127 119.950 0.286 0.000 2.408 324 F HA -0.178 4.349 4.527 -0.000 0.000 0.300 324 F C 2.112 177.963 175.800 0.084 0.000 1.090 324 F CA 1.229 59.306 58.000 0.128 0.000 1.427 324 F CB -0.284 38.696 39.000 -0.033 0.000 1.070 324 F HN 0.203 nan 8.300 nan 0.000 0.549 325 H N -1.780 117.497 119.070 0.345 0.000 2.575 325 H HA 0.149 4.705 4.556 0.001 0.000 0.267 325 H C 2.010 177.437 175.328 0.166 0.000 0.966 325 H CA 1.460 57.641 56.048 0.222 0.000 1.165 325 H CB -0.147 29.717 29.762 0.170 0.000 1.433 325 H HN 0.275 nan 8.280 nan 0.000 0.544 326 T N -3.572 111.150 114.554 0.279 0.000 2.958 326 T HA 0.142 4.493 4.350 0.000 0.000 0.256 326 T C 0.436 175.091 174.700 -0.075 0.000 0.983 326 T CA -0.194 61.956 62.100 0.083 0.000 0.924 326 T CB 0.198 69.066 68.868 -0.001 0.000 1.136 326 T HN -0.072 nan 8.240 nan 0.000 0.506 327 Y N 0.000 120.388 120.300 0.146 0.000 2.660 327 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 327 Y CA 0.000 58.178 58.100 0.131 0.000 1.940 327 Y CB 0.000 38.505 38.460 0.075 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758