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 2o50_1_B DATA FIRST_RESID 3 DATA SEQUENCE FPIDLRGQTA FVAGVADSHG YGWAIAKHLA SAGARVALGT WPPVLGLFQK DATA SEQUENCE SLQSGRLDED RKLPDGSLIE FAGVYPLDAA FDKPEDVPQD IKDNKRYAGV DATA SEQUENCE DGYTIKEVAV KVKQDLGNID ILVHSLANGP EVTKPLLETS RKGYLAASSN DATA SEQUENCE SAYSFVSLLQ HFGPIXNEGG SAVTLSYLAA ERVVPGYGGG XSSAKAALES DATA SEQUENCE DTRTLAWEAG QKYGVRVNAI SAGPLXXXXX XXXXXXXXXS FIDYAIDYSY DATA SEQUENCE NNAPLRRDLH SDDVGGAALF LLSPLARAVS GVTLYVDNGL HAXGQAVDSR DATA SEQUENCE SXPP 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.814 175.800 0.023 0.000 0.967 3 F CA 0.000 58.010 58.000 0.016 0.000 1.383 3 F CB 0.000 39.008 39.000 0.013 0.000 1.145 4 P HA 0.118 nan 4.420 nan 0.000 0.218 4 P C 0.388 177.699 177.300 0.018 0.000 1.149 4 P CA 1.455 64.589 63.100 0.057 0.000 0.817 4 P CB 0.745 32.492 31.700 0.078 0.000 0.785 5 I N 0.731 121.314 120.570 0.021 0.000 2.782 5 I HA 0.171 4.310 4.170 -0.051 0.000 0.279 5 I C -0.586 175.521 176.117 -0.017 0.000 1.247 5 I CA -0.646 60.660 61.300 0.010 0.000 1.062 5 I CB 0.862 38.894 38.000 0.053 0.000 1.421 5 I HN -0.227 nan 8.210 nan 0.000 0.558 6 D N 5.021 125.372 120.400 -0.083 0.000 2.393 6 D HA 0.244 4.853 4.640 -0.051 0.000 0.232 6 D C 0.594 176.859 176.300 -0.058 0.000 1.192 6 D CA 0.056 54.008 54.000 -0.080 0.000 0.882 6 D CB 1.149 41.842 40.800 -0.178 0.000 1.038 6 D HN 0.408 nan 8.370 nan 0.000 0.499 7 L N 2.953 124.162 121.223 -0.023 0.000 2.607 7 L HA 0.236 4.546 4.340 -0.051 0.000 0.228 7 L C 0.914 177.779 176.870 -0.008 0.000 1.123 7 L CA -0.263 54.568 54.840 -0.015 0.000 0.890 7 L CB 0.067 42.125 42.059 -0.001 0.000 1.103 7 L HN 0.084 nan 8.230 nan 0.000 0.468 8 R N 0.155 120.650 120.500 -0.008 0.000 2.585 8 R HA 0.194 4.504 4.340 -0.051 0.000 0.275 8 R C 1.273 177.572 176.300 -0.001 0.000 1.018 8 R CA 1.160 57.260 56.100 0.001 0.000 1.072 8 R CB 0.131 30.436 30.300 0.009 0.000 0.953 8 R HN 0.284 nan 8.270 nan 0.000 0.419 9 G N 1.434 110.238 108.800 0.006 0.000 2.279 9 G HA2 -0.276 3.653 3.960 -0.051 0.000 0.223 9 G HA3 -0.276 3.653 3.960 -0.051 0.000 0.223 9 G C -0.082 174.825 174.900 0.012 0.000 1.015 9 G CA -0.351 44.753 45.100 0.008 0.000 0.621 9 G HN 0.546 nan 8.290 nan 0.000 0.506 10 Q N 1.083 120.890 119.800 0.011 0.000 2.230 10 Q HA 0.599 4.908 4.340 -0.051 0.000 0.253 10 Q C -0.666 175.354 176.000 0.033 0.000 0.919 10 Q CA -0.025 55.789 55.803 0.018 0.000 0.908 10 Q CB 1.554 30.297 28.738 0.009 0.000 1.245 10 Q HN 0.234 nan 8.270 nan 0.000 0.437 11 T N 1.059 115.641 114.554 0.047 0.000 2.823 11 T HA 0.672 4.991 4.350 -0.051 0.000 0.279 11 T C -0.834 173.917 174.700 0.085 0.000 0.998 11 T CA -0.663 61.482 62.100 0.074 0.000 0.994 11 T CB 1.402 70.325 68.868 0.091 0.000 0.960 11 T HN 0.643 nan 8.240 nan 0.000 0.448 12 A N 2.488 125.370 122.820 0.103 0.000 2.374 12 A HA 0.841 5.130 4.320 -0.051 0.000 0.317 12 A C -1.452 176.230 177.584 0.164 0.000 1.094 12 A CA -0.722 51.377 52.037 0.103 0.000 0.765 12 A CB 1.113 20.147 19.000 0.058 0.000 1.268 12 A HN 0.782 nan 8.150 nan 0.000 0.438 13 F N 2.244 122.176 119.950 -0.030 0.000 2.467 13 F HA 0.614 5.110 4.527 -0.052 0.000 0.336 13 F C -0.887 174.852 175.800 -0.101 0.000 1.123 13 F CA -0.624 57.338 58.000 -0.064 0.000 0.964 13 F CB 2.043 40.940 39.000 -0.172 0.000 1.136 13 F HN 0.276 nan 8.300 nan 0.000 0.447 14 V N 6.465 125.941 119.914 -0.730 0.000 2.305 14 V HA 0.502 4.591 4.120 -0.051 0.000 0.275 14 V C 0.004 175.764 176.094 -0.557 0.000 1.020 14 V CA -0.827 61.207 62.300 -0.444 0.000 0.811 14 V CB 0.866 32.554 31.823 -0.225 0.000 1.031 14 V HN 0.968 nan 8.190 nan 0.000 0.439 15 A N 3.452 126.060 122.820 -0.352 0.000 2.438 15 A HA 0.621 4.910 4.320 -0.051 0.000 0.280 15 A C 1.092 178.604 177.584 -0.120 0.000 1.160 15 A CA 0.649 52.602 52.037 -0.139 0.000 0.821 15 A CB -0.286 18.806 19.000 0.153 0.000 1.101 15 A HN 1.984 nan 8.150 nan 0.000 0.515 16 G N 1.396 110.125 108.800 -0.119 0.000 2.798 16 G HA2 0.153 4.082 3.960 -0.051 0.000 0.167 16 G HA3 0.153 4.082 3.960 -0.051 0.000 0.167 16 G C -0.620 174.194 174.900 -0.143 0.000 1.082 16 G CA -0.224 44.799 45.100 -0.128 0.000 0.905 16 G HN 1.461 nan 8.290 nan 0.000 0.514 17 V N 0.086 119.889 119.914 -0.184 0.000 2.398 17 V HA 0.710 4.799 4.120 -0.051 0.000 0.282 17 V C 0.851 176.599 176.094 -0.577 0.000 1.014 17 V CA 0.250 62.399 62.300 -0.251 0.000 0.838 17 V CB 0.846 32.585 31.823 -0.140 0.000 1.018 17 V HN 1.053 nan 8.190 nan 0.000 0.432 18 A N 3.847 126.350 122.820 -0.528 0.000 2.085 18 A HA 0.420 4.709 4.320 -0.051 0.000 0.208 18 A C 0.633 177.742 177.584 -0.792 0.000 1.191 18 A CA 1.204 52.854 52.037 -0.645 0.000 0.799 18 A CB 0.104 18.953 19.000 -0.251 0.000 0.877 18 A HN 0.883 nan 8.150 nan 0.000 0.473 19 D N -3.253 116.847 120.400 -0.500 0.000 2.812 19 D HA 0.364 4.974 4.640 -0.051 0.000 0.318 19 D C 0.252 176.344 176.300 -0.347 0.000 1.234 19 D CA 0.267 54.107 54.000 -0.268 0.000 0.989 19 D CB 0.407 41.141 40.800 -0.110 0.000 1.442 19 D HN -0.038 nan 8.370 nan 0.000 0.537 20 S N -2.163 113.177 115.700 -0.600 0.000 2.572 20 S HA 0.184 4.624 4.470 -0.051 0.000 0.228 20 S C 0.153 174.213 174.600 -0.900 0.000 0.963 20 S CA -0.110 57.275 58.200 -1.359 0.000 0.939 20 S CB -0.587 61.431 63.200 -1.971 0.000 0.804 20 S HN 0.514 nan 8.310 nan 0.000 0.480 21 H N 0.804 119.705 119.070 -0.282 0.000 2.729 21 H HA 0.422 4.948 4.556 -0.051 0.000 0.263 21 H C 1.593 176.808 175.328 -0.188 0.000 0.961 21 H CA 0.207 56.141 56.048 -0.190 0.000 1.217 21 H CB -0.076 29.568 29.762 -0.196 0.000 1.447 21 H HN 0.493 nan 8.280 nan 0.000 0.496 22 G N -0.789 107.968 108.800 -0.071 0.000 2.653 22 G HA2 -0.057 3.872 3.960 -0.051 0.000 0.265 22 G HA3 -0.057 3.872 3.960 -0.051 0.000 0.265 22 G C 0.044 174.882 174.900 -0.103 0.000 1.237 22 G CA -0.307 44.687 45.100 -0.177 0.000 0.946 22 G HN 0.191 nan 8.290 nan 0.000 0.522 23 Y N 0.729 121.037 120.300 0.012 0.000 2.200 23 Y HA -0.043 4.478 4.550 -0.050 0.000 0.290 23 Y C 2.974 178.885 175.900 0.019 0.000 1.137 23 Y CA 1.159 59.263 58.100 0.007 0.000 1.163 23 Y CB -0.959 37.477 38.460 -0.040 0.000 0.988 23 Y HN 0.530 nan 8.280 nan 0.000 0.518 24 G N 0.176 109.063 108.800 0.146 0.000 2.574 24 G HA2 -0.330 3.599 3.960 -0.051 0.000 0.220 24 G HA3 -0.330 3.599 3.960 -0.051 0.000 0.220 24 G C 1.679 176.650 174.900 0.119 0.000 1.173 24 G CA 1.067 46.208 45.100 0.067 0.000 0.772 24 G HN 0.599 nan 8.290 nan 0.000 0.585 25 W N 1.740 123.035 121.300 -0.009 0.000 2.355 25 W HA -0.040 4.590 4.660 -0.051 0.000 0.309 25 W C 2.659 179.243 176.519 0.109 0.000 1.206 25 W CA 2.061 59.434 57.345 0.046 0.000 1.284 25 W CB -0.483 28.985 29.460 0.014 0.000 1.145 25 W HN 0.345 nan 8.180 nan 0.000 0.502 26 A N 1.005 123.986 122.820 0.268 0.000 1.917 26 A HA -0.227 4.062 4.320 -0.051 0.000 0.219 26 A C 2.072 179.746 177.584 0.151 0.000 1.182 26 A CA 2.253 54.427 52.037 0.228 0.000 0.633 26 A CB -1.100 18.063 19.000 0.271 0.000 0.819 26 A HN 0.376 nan 8.150 nan 0.000 0.448 27 I N -0.445 120.175 120.570 0.082 0.000 2.163 27 I HA -0.254 3.885 4.170 -0.051 0.000 0.240 27 I C 3.020 179.158 176.117 0.036 0.000 1.081 27 I CA 1.006 62.326 61.300 0.034 0.000 1.353 27 I CB -0.461 37.542 38.000 0.005 0.000 1.054 27 I HN 0.350 nan 8.210 nan 0.000 0.407 28 A N 1.224 124.032 122.820 -0.020 0.000 1.903 28 A HA -0.354 3.936 4.320 -0.051 0.000 0.219 28 A C 2.620 180.155 177.584 -0.081 0.000 1.191 28 A CA 3.210 55.224 52.037 -0.037 0.000 0.638 28 A CB -1.210 17.766 19.000 -0.040 0.000 0.823 28 A HN 0.386 nan 8.150 nan 0.000 0.451 29 K N -0.834 119.449 120.400 -0.194 0.000 2.059 29 K HA -0.269 4.020 4.320 -0.051 0.000 0.212 29 K C 1.902 178.452 176.600 -0.083 0.000 1.050 29 K CA 2.456 58.619 56.287 -0.207 0.000 0.927 29 K CB -1.271 31.101 32.500 -0.213 0.000 0.714 29 K HN 0.801 nan 8.250 nan 0.000 0.447 30 H N -0.151 118.879 119.070 -0.067 0.000 2.333 30 H HA 0.201 4.727 4.556 -0.051 0.000 0.302 30 H C 2.201 177.514 175.328 -0.025 0.000 1.075 30 H CA 1.447 57.480 56.048 -0.025 0.000 1.348 30 H CB -0.137 29.629 29.762 0.007 0.000 1.393 30 H HN 0.269 nan 8.280 nan 0.000 0.509 31 L N -0.158 121.124 121.223 0.100 0.000 1.971 31 L HA -0.267 4.043 4.340 -0.051 0.000 0.215 31 L C 2.709 179.584 176.870 0.009 0.000 1.072 31 L CA 1.284 56.151 54.840 0.045 0.000 0.758 31 L CB -0.647 41.431 42.059 0.032 0.000 0.889 31 L HN 0.355 nan 8.230 nan 0.000 0.433 32 A N -1.225 121.582 122.820 -0.022 0.000 1.917 32 A HA -0.283 4.007 4.320 -0.051 0.000 0.219 32 A C 2.493 180.039 177.584 -0.063 0.000 1.182 32 A CA 2.246 54.247 52.037 -0.060 0.000 0.633 32 A CB -0.850 18.072 19.000 -0.129 0.000 0.819 32 A HN 0.402 nan 8.150 nan 0.000 0.448 33 S N -0.839 114.818 115.700 -0.070 0.000 2.419 33 S HA 0.027 4.466 4.470 -0.051 0.000 0.233 33 S C 1.705 176.282 174.600 -0.038 0.000 1.016 33 S CA 1.200 59.353 58.200 -0.078 0.000 0.974 33 S CB -0.340 62.781 63.200 -0.132 0.000 0.786 33 S HN 0.816 nan 8.310 nan 0.000 0.492 34 A N -0.363 122.451 122.820 -0.011 0.000 2.307 34 A HA 0.540 4.829 4.320 -0.051 0.000 0.218 34 A C 1.318 178.902 177.584 0.001 0.000 1.228 34 A CA 0.579 52.620 52.037 0.006 0.000 0.857 34 A CB -0.694 18.320 19.000 0.025 0.000 0.897 34 A HN 1.158 nan 8.150 nan 0.000 0.495 35 G N -1.634 107.160 108.800 -0.010 0.000 2.203 35 G HA2 0.199 4.128 3.960 -0.051 0.000 0.231 35 G HA3 0.199 4.128 3.960 -0.051 0.000 0.231 35 G C 0.142 175.040 174.900 -0.004 0.000 1.058 35 G CA 0.172 45.267 45.100 -0.009 0.000 0.781 35 G HN 1.530 nan 8.290 nan 0.000 0.496 36 A N 0.010 122.828 122.820 -0.003 0.000 2.325 36 A HA 0.858 5.147 4.320 -0.051 0.000 0.333 36 A C 0.641 178.234 177.584 0.016 0.000 1.155 36 A CA -0.657 51.387 52.037 0.011 0.000 0.814 36 A CB 0.829 19.841 19.000 0.019 0.000 1.206 36 A HN 0.418 nan 8.150 nan 0.000 0.482 37 R N 0.662 121.183 120.500 0.036 0.000 2.442 37 R HA 0.396 4.705 4.340 -0.051 0.000 0.291 37 R C -1.187 175.169 176.300 0.094 0.000 1.069 37 R CA 0.040 56.175 56.100 0.059 0.000 1.022 37 R CB 0.717 31.061 30.300 0.074 0.000 0.976 37 R HN 0.435 nan 8.270 nan 0.000 0.443 38 V N 2.753 122.744 119.914 0.128 0.000 2.409 38 V HA 0.404 4.493 4.120 -0.051 0.000 0.290 38 V C -0.062 176.200 176.094 0.280 0.000 1.017 38 V CA -0.897 61.511 62.300 0.180 0.000 0.841 38 V CB 1.517 33.443 31.823 0.172 0.000 1.003 38 V HN 0.889 nan 8.190 nan 0.000 0.426 39 A N 5.907 128.865 122.820 0.230 0.000 2.295 39 A HA 0.965 5.255 4.320 -0.051 0.000 0.318 39 A C -0.755 176.793 177.584 -0.060 0.000 1.134 39 A CA -0.552 51.646 52.037 0.267 0.000 0.827 39 A CB 0.928 20.244 19.000 0.527 0.000 1.136 39 A HN 0.806 nan 8.150 nan 0.000 0.493 40 L N 1.397 122.591 121.223 -0.047 0.000 2.365 40 L HA 0.618 4.927 4.340 -0.051 0.000 0.273 40 L C 0.584 177.376 176.870 -0.131 0.000 1.000 40 L CA -0.761 53.921 54.840 -0.264 0.000 0.819 40 L CB 2.187 44.124 42.059 -0.203 0.000 1.284 40 L HN 0.813 nan 8.230 nan 0.000 0.418 41 G N 0.926 109.518 108.800 -0.347 0.000 2.338 41 G HA2 0.604 4.534 3.960 -0.051 0.000 0.298 41 G HA3 0.604 4.534 3.960 -0.051 0.000 0.298 41 G C -0.589 174.355 174.900 0.073 0.000 1.140 41 G CA -0.085 45.063 45.100 0.080 0.000 0.860 41 G HN 0.470 nan 8.290 nan 0.000 0.470 42 T N 1.796 116.454 114.554 0.174 0.000 2.881 42 T HA 0.213 4.533 4.350 -0.051 0.000 0.290 42 T C -0.954 173.870 174.700 0.208 0.000 1.000 42 T CA -0.496 61.675 62.100 0.118 0.000 0.978 42 T CB 1.481 70.422 68.868 0.123 0.000 0.997 42 T HN 0.539 nan 8.240 nan 0.000 0.443 43 W N 5.783 127.066 121.300 -0.028 0.000 2.505 43 W HA 0.214 4.844 4.660 -0.051 0.000 0.332 43 W C -2.111 174.353 176.519 -0.091 0.000 1.434 43 W CA -1.538 55.793 57.345 -0.024 0.000 1.320 43 W CB 0.169 29.598 29.460 -0.050 0.000 1.363 43 W HN 0.561 nan 8.180 nan 0.000 0.565 44 P HA -0.271 nan 4.420 nan 0.000 0.216 44 P C -1.059 175.840 177.300 -0.668 0.000 1.167 44 P CA 3.063 65.864 63.100 -0.499 0.000 0.914 44 P CB -0.917 30.350 31.700 -0.722 0.000 0.793 45 P HA -0.186 nan 4.420 nan 0.000 0.222 45 P C 1.291 178.335 177.300 -0.426 0.000 1.154 45 P CA 1.833 64.368 63.100 -0.941 0.000 0.874 45 P CB -0.639 30.137 31.700 -1.541 0.000 0.787 46 V N -5.237 114.540 119.914 -0.229 0.000 3.578 46 V HA 0.174 4.263 4.120 -0.051 0.000 0.290 46 V C 1.913 178.019 176.094 0.020 0.000 1.376 46 V CA 0.024 62.301 62.300 -0.038 0.000 1.083 46 V CB -1.018 30.846 31.823 0.068 0.000 0.911 46 V HN -0.052 nan 8.190 nan 0.000 0.433 47 L N 2.771 123.985 121.223 -0.015 0.000 2.129 47 L HA 0.076 4.385 4.340 -0.051 0.000 0.212 47 L C 2.260 179.175 176.870 0.074 0.000 1.087 47 L CA 2.536 57.420 54.840 0.074 0.000 0.757 47 L CB -0.900 41.172 42.059 0.022 0.000 0.896 47 L HN 0.339 nan 8.230 nan 0.000 0.434 48 G N -0.563 108.238 108.800 0.003 0.000 2.434 48 G HA2 -0.188 3.741 3.960 -0.051 0.000 0.214 48 G HA3 -0.188 3.741 3.960 -0.051 0.000 0.214 48 G C 1.525 176.438 174.900 0.023 0.000 1.202 48 G CA 0.883 45.980 45.100 -0.005 0.000 0.788 48 G HN 0.389 nan 8.290 nan 0.000 0.539 49 L N -0.614 120.631 121.223 0.037 0.000 2.046 49 L HA -0.013 4.296 4.340 -0.051 0.000 0.208 49 L C 2.611 179.549 176.870 0.113 0.000 1.077 49 L CA 1.100 55.972 54.840 0.053 0.000 0.747 49 L CB -0.511 41.573 42.059 0.041 0.000 0.896 49 L HN 0.286 nan 8.230 nan 0.000 0.432 50 F N 0.702 120.635 119.950 -0.028 0.000 2.102 50 F HA -0.281 4.215 4.527 -0.051 0.000 0.298 50 F C 2.842 178.637 175.800 -0.007 0.000 1.105 50 F CA 1.463 59.449 58.000 -0.023 0.000 1.239 50 F CB 0.009 38.998 39.000 -0.020 0.000 0.991 50 F HN 0.070 nan 8.300 nan 0.000 0.474 51 Q N 0.175 119.927 119.800 -0.080 0.000 2.096 51 Q HA -0.285 4.025 4.340 -0.051 0.000 0.204 51 Q C 2.140 178.072 176.000 -0.113 0.000 0.982 51 Q CA 1.979 57.686 55.803 -0.160 0.000 0.850 51 Q CB -0.287 28.412 28.738 -0.065 0.000 0.901 51 Q HN 0.332 nan 8.270 nan 0.000 0.422 52 K N 0.505 120.872 120.400 -0.055 0.000 2.057 52 K HA -0.111 4.179 4.320 -0.051 0.000 0.207 52 K C 2.156 178.729 176.600 -0.046 0.000 1.049 52 K CA 1.432 57.696 56.287 -0.039 0.000 0.931 52 K CB -0.321 32.168 32.500 -0.019 0.000 0.714 52 K HN 0.024 nan 8.250 nan 0.000 0.440 53 S N -0.238 115.435 115.700 -0.045 0.000 2.419 53 S HA -0.060 4.380 4.470 -0.051 0.000 0.233 53 S C 1.703 176.260 174.600 -0.072 0.000 1.016 53 S CA 0.904 59.082 58.200 -0.038 0.000 0.974 53 S CB -0.200 63.007 63.200 0.012 0.000 0.786 53 S HN 0.326 nan 8.310 nan 0.000 0.492 54 L N 0.670 121.808 121.223 -0.142 0.000 1.982 54 L HA -0.006 4.303 4.340 -0.051 0.000 0.206 54 L C 3.346 180.191 176.870 -0.041 0.000 1.078 54 L CA 1.658 56.436 54.840 -0.103 0.000 0.749 54 L CB -1.285 40.668 42.059 -0.177 0.000 0.894 54 L HN 0.482 nan 8.230 nan 0.000 0.436 55 Q N 0.068 119.838 119.800 -0.049 0.000 2.515 55 Q HA -0.171 4.138 4.340 -0.051 0.000 0.215 55 Q C 2.127 178.116 176.000 -0.018 0.000 0.983 55 Q CA 1.613 57.400 55.803 -0.026 0.000 0.905 55 Q CB -1.159 27.562 28.738 -0.028 0.000 0.961 55 Q HN 0.738 nan 8.270 nan 0.000 0.503 56 S N -2.555 113.133 115.700 -0.020 0.000 2.406 56 S HA 0.312 4.752 4.470 -0.051 0.000 0.228 56 S C 2.070 176.666 174.600 -0.007 0.000 1.020 56 S CA 1.331 59.523 58.200 -0.014 0.000 0.965 56 S CB 0.062 63.254 63.200 -0.015 0.000 0.798 56 S HN 1.742 nan 8.310 nan 0.000 0.488 57 G N 0.514 109.312 108.800 -0.003 0.000 2.284 57 G HA2 -0.304 3.625 3.960 -0.051 0.000 0.216 57 G HA3 -0.304 3.625 3.960 -0.051 0.000 0.216 57 G C 1.066 175.969 174.900 0.006 0.000 1.009 57 G CA 0.504 45.606 45.100 0.004 0.000 0.625 57 G HN 0.461 nan 8.290 nan 0.000 0.501 58 R N 0.168 120.667 120.500 -0.001 0.000 2.153 58 R HA 0.052 4.361 4.340 -0.051 0.000 0.252 58 R C 2.521 178.818 176.300 -0.005 0.000 1.158 58 R CA 2.020 58.117 56.100 -0.004 0.000 0.975 58 R CB -0.857 29.436 30.300 -0.010 0.000 0.871 58 R HN 0.642 nan 8.270 nan 0.000 0.450 59 L N 0.459 121.682 121.223 0.001 0.000 2.612 59 L HA 0.106 4.415 4.340 -0.051 0.000 0.230 59 L C 1.265 178.182 176.870 0.078 0.000 1.140 59 L CA 0.276 55.120 54.840 0.007 0.000 0.896 59 L CB -0.252 41.797 42.059 -0.016 0.000 1.065 59 L HN 0.250 nan 8.230 nan 0.000 0.447 60 D N 0.601 121.037 120.400 0.060 0.000 2.144 60 D HA -0.224 4.386 4.640 -0.051 0.000 0.199 60 D C 1.918 178.261 176.300 0.071 0.000 0.984 60 D CA 1.027 55.067 54.000 0.067 0.000 0.834 60 D CB 0.186 41.008 40.800 0.037 0.000 0.955 60 D HN 0.211 nan 8.370 nan 0.000 0.465 61 E N 0.762 120.995 120.200 0.055 0.000 2.209 61 E HA -0.158 4.161 4.350 -0.051 0.000 0.196 61 E C 0.956 177.612 176.600 0.093 0.000 0.993 61 E CA 1.148 57.582 56.400 0.057 0.000 0.819 61 E CB 0.035 29.758 29.700 0.038 0.000 0.745 61 E HN 0.126 nan 8.360 nan 0.000 0.477 62 D N -1.210 119.268 120.400 0.130 0.000 2.366 62 D HA 0.074 4.684 4.640 -0.051 0.000 0.205 62 D C 1.299 177.900 176.300 0.502 0.000 1.022 62 D CA 0.187 54.338 54.000 0.253 0.000 0.868 62 D CB 0.119 40.959 40.800 0.067 0.000 0.953 62 D HN 0.184 nan 8.370 nan 0.000 0.514 63 R N 0.709 121.436 120.500 0.379 0.000 2.276 63 R HA 0.087 4.397 4.340 -0.051 0.000 0.196 63 R C 0.922 177.272 176.300 0.085 0.000 0.961 63 R CA -0.078 56.178 56.100 0.259 0.000 1.024 63 R CB 0.287 30.689 30.300 0.172 0.000 0.940 63 R HN -0.023 nan 8.270 nan 0.000 0.480 64 K N 1.897 122.354 120.400 0.095 0.000 2.472 64 K HA 0.035 4.324 4.320 -0.051 0.000 0.280 64 K C -0.463 176.141 176.600 0.006 0.000 1.028 64 K CA 0.295 56.605 56.287 0.039 0.000 1.045 64 K CB 0.360 32.888 32.500 0.047 0.000 0.902 64 K HN -0.015 nan 8.250 nan 0.000 0.478 65 L N 6.135 127.344 121.223 -0.025 0.000 2.313 65 L HA 0.339 4.649 4.340 -0.051 0.000 0.268 65 L C -1.342 175.505 176.870 -0.038 0.000 1.010 65 L CA -2.378 52.433 54.840 -0.049 0.000 0.814 65 L CB 1.312 43.329 42.059 -0.071 0.000 1.304 65 L HN 0.564 nan 8.230 nan 0.000 0.441 66 P HA -0.253 nan 4.420 nan 0.000 0.226 66 P C 0.395 177.680 177.300 -0.025 0.000 1.154 66 P CA 1.599 64.677 63.100 -0.036 0.000 0.901 66 P CB 0.093 31.768 31.700 -0.041 0.000 0.788 67 D N -2.690 117.694 120.400 -0.027 0.000 2.183 67 D HA 0.081 4.690 4.640 -0.051 0.000 0.203 67 D C 1.762 178.052 176.300 -0.017 0.000 0.969 67 D CA 1.699 55.686 54.000 -0.021 0.000 0.842 67 D CB -0.634 40.151 40.800 -0.024 0.000 0.957 67 D HN 0.318 nan 8.370 nan 0.000 0.484 68 G N -0.140 108.649 108.800 -0.018 0.000 2.218 68 G HA2 -0.243 3.686 3.960 -0.051 0.000 0.216 68 G HA3 -0.243 3.686 3.960 -0.051 0.000 0.216 68 G C 0.563 175.453 174.900 -0.017 0.000 0.994 68 G CA 0.399 45.491 45.100 -0.012 0.000 0.637 68 G HN 0.569 nan 8.290 nan 0.000 0.505 69 S N 0.071 115.756 115.700 -0.026 0.000 2.608 69 S HA 0.764 5.204 4.470 -0.051 0.000 0.261 69 S C 0.335 174.908 174.600 -0.045 0.000 1.314 69 S CA -0.321 57.858 58.200 -0.035 0.000 0.992 69 S CB 1.499 64.674 63.200 -0.042 0.000 0.935 69 S HN 0.734 nan 8.310 nan 0.000 0.564 70 L N 0.462 121.649 121.223 -0.060 0.000 2.319 70 L HA 0.540 4.850 4.340 -0.051 0.000 0.267 70 L C -0.195 176.583 176.870 -0.153 0.000 1.011 70 L CA -1.180 53.615 54.840 -0.075 0.000 0.818 70 L CB 1.284 43.314 42.059 -0.048 0.000 1.316 70 L HN 0.646 nan 8.230 nan 0.000 0.432 71 I N 1.556 121.997 120.570 -0.215 0.000 2.598 71 I HA 0.044 4.183 4.170 -0.051 0.000 0.284 71 I C 0.255 176.003 176.117 -0.616 0.000 1.140 71 I CA 0.403 61.444 61.300 -0.432 0.000 1.420 71 I CB 0.120 37.778 38.000 -0.570 0.000 1.387 71 I HN 0.539 nan 8.210 nan 0.000 0.553 72 E N 5.908 125.745 120.200 -0.605 0.000 2.227 72 E HA 0.543 4.862 4.350 -0.051 0.000 0.268 72 E C -1.322 174.906 176.600 -0.621 0.000 0.907 72 E CA -0.725 55.345 56.400 -0.550 0.000 0.786 72 E CB 2.402 31.964 29.700 -0.231 0.000 1.191 72 E HN 0.296 nan 8.360 nan 0.000 0.411 73 F N -0.133 119.815 119.950 -0.003 0.000 2.508 73 F HA 0.391 4.887 4.527 -0.051 0.000 0.325 73 F C 0.806 176.632 175.800 0.044 0.000 1.090 73 F CA -0.928 57.085 58.000 0.022 0.000 0.945 73 F CB 1.514 40.534 39.000 0.033 0.000 1.156 73 F HN 0.527 nan 8.300 nan 0.000 0.463 74 A N 2.420 125.403 122.820 0.271 0.000 2.346 74 A HA 0.567 4.856 4.320 -0.051 0.000 0.242 74 A C 0.707 178.435 177.584 0.240 0.000 1.323 74 A CA 0.541 52.706 52.037 0.213 0.000 0.940 74 A CB -1.304 17.822 19.000 0.210 0.000 0.943 74 A HN 1.284 nan 8.150 nan 0.000 0.501 75 G N -2.111 106.809 108.800 0.201 0.000 2.428 75 G HA2 0.261 4.191 3.960 -0.051 0.000 0.681 75 G HA3 0.261 4.191 3.960 -0.051 0.000 0.681 75 G C -1.144 173.790 174.900 0.057 0.000 1.340 75 G CA -0.381 44.736 45.100 0.029 0.000 0.915 75 G HN 0.840 nan 8.290 nan 0.000 0.645 76 V N 1.805 121.640 119.914 -0.132 0.000 2.445 76 V HA 0.468 4.558 4.120 -0.051 0.000 0.283 76 V C -0.774 175.323 176.094 0.005 0.000 1.014 76 V CA -0.789 61.524 62.300 0.022 0.000 0.852 76 V CB 0.874 32.702 31.823 0.007 0.000 1.021 76 V HN 0.687 nan 8.190 nan 0.000 0.435 77 Y N 5.865 126.287 120.300 0.203 0.000 2.323 77 Y HA 0.466 4.986 4.550 -0.050 0.000 0.331 77 Y C -1.851 174.185 175.900 0.227 0.000 1.092 77 Y CA -2.784 55.458 58.100 0.237 0.000 1.150 77 Y CB 1.451 40.113 38.460 0.338 0.000 1.200 77 Y HN 0.389 nan 8.280 nan 0.000 0.472 78 P HA 0.054 nan 4.420 nan 0.000 0.265 78 P C -0.849 176.694 177.300 0.405 0.000 1.193 78 P CA 0.321 63.592 63.100 0.286 0.000 0.765 78 P CB 1.150 32.988 31.700 0.231 0.000 0.823 79 L N 2.536 123.994 121.223 0.392 0.000 2.641 79 L HA 0.371 4.680 4.340 -0.051 0.000 0.261 79 L C -1.494 175.672 176.870 0.492 0.000 0.926 79 L CA -0.453 54.657 54.840 0.450 0.000 0.917 79 L CB 2.312 44.630 42.059 0.430 0.000 1.361 79 L HN 0.226 nan 8.230 nan 0.000 0.417 80 D N 3.741 124.498 120.400 0.594 0.000 2.454 80 D HA 0.380 4.989 4.640 -0.051 0.000 0.247 80 D C 0.609 177.160 176.300 0.418 0.000 1.129 80 D CA -0.082 54.303 54.000 0.641 0.000 0.877 80 D CB 2.279 43.638 40.800 0.931 0.000 1.082 80 D HN 0.646 nan 8.370 nan 0.000 0.537 81 A N 2.940 125.926 122.820 0.276 0.000 2.259 81 A HA 0.101 4.390 4.320 -0.051 0.000 0.212 81 A C 1.698 179.315 177.584 0.055 0.000 1.178 81 A CA 1.271 53.417 52.037 0.182 0.000 0.734 81 A CB -0.136 18.965 19.000 0.169 0.000 0.774 81 A HN 0.536 nan 8.150 nan 0.000 0.481 82 A N -1.137 121.598 122.820 -0.142 0.000 2.178 82 A HA 0.489 4.779 4.320 -0.051 0.000 0.211 82 A C 0.243 177.460 177.584 -0.612 0.000 1.157 82 A CA 0.117 51.869 52.037 -0.475 0.000 0.780 82 A CB -0.066 18.459 19.000 -0.791 0.000 0.828 82 A HN 0.399 nan 8.150 nan 0.000 0.476 83 F N -0.594 119.478 119.950 0.202 0.000 2.529 83 F HA 0.398 4.894 4.527 -0.051 0.000 0.320 83 F C 0.257 176.119 175.800 0.103 0.000 1.118 83 F CA -1.099 56.983 58.000 0.137 0.000 0.915 83 F CB 1.692 40.755 39.000 0.105 0.000 1.161 83 F HN -0.026 nan 8.300 nan 0.000 0.445 84 D N 0.990 121.540 120.400 0.251 0.000 2.262 84 D HA 0.004 4.614 4.640 -0.051 0.000 0.212 84 D C 0.437 176.737 176.300 0.000 0.000 0.964 84 D CA 0.907 54.987 54.000 0.134 0.000 0.875 84 D CB 0.481 41.428 40.800 0.246 0.000 0.996 84 D HN 0.504 nan 8.370 nan 0.000 0.497 85 K N -0.145 120.282 120.400 0.044 0.000 2.536 85 K HA 0.336 4.625 4.320 -0.051 0.000 0.269 85 K C -2.757 173.813 176.600 -0.051 0.000 0.965 85 K CA -1.397 54.871 56.287 -0.032 0.000 0.860 85 K CB 2.733 35.227 32.500 -0.011 0.000 1.423 85 K HN -0.386 nan 8.250 nan 0.000 0.438 86 P HA -0.201 nan 4.420 nan 0.000 0.218 86 P C 0.793 178.018 177.300 -0.126 0.000 1.149 86 P CA 1.555 64.551 63.100 -0.173 0.000 0.817 86 P CB 0.017 31.616 31.700 -0.168 0.000 0.785 87 E N -0.269 119.890 120.200 -0.069 0.000 2.273 87 E HA -0.220 4.100 4.350 -0.051 0.000 0.198 87 E C 1.001 177.585 176.600 -0.027 0.000 1.002 87 E CA 1.169 57.542 56.400 -0.044 0.000 0.828 87 E CB -0.960 28.729 29.700 -0.019 0.000 0.747 87 E HN 0.235 nan 8.360 nan 0.000 0.491 88 D N 0.897 121.294 120.400 -0.005 0.000 2.277 88 D HA -0.004 4.605 4.640 -0.051 0.000 0.208 88 D C 0.229 176.544 176.300 0.025 0.000 0.962 88 D CA 0.410 54.451 54.000 0.069 0.000 0.865 88 D CB 0.219 41.130 40.800 0.185 0.000 0.939 88 D HN 0.046 nan 8.370 nan 0.000 0.510 89 V N 3.192 122.991 119.914 -0.191 0.000 2.508 89 V HA 0.137 4.226 4.120 -0.051 0.000 0.281 89 V C -1.928 174.016 176.094 -0.250 0.000 1.041 89 V CA -1.300 60.711 62.300 -0.482 0.000 1.016 89 V CB 0.945 32.387 31.823 -0.635 0.000 0.984 89 V HN -0.048 nan 8.190 nan 0.000 0.478 90 P HA 0.158 nan 4.420 nan 0.000 0.272 90 P C 0.477 177.708 177.300 -0.115 0.000 1.223 90 P CA -0.319 62.731 63.100 -0.083 0.000 0.784 90 P CB 0.709 32.404 31.700 -0.009 0.000 0.923 91 Q N 2.451 122.209 119.800 -0.069 0.000 2.030 91 Q HA -0.241 4.069 4.340 -0.051 0.000 0.204 91 Q C 1.305 177.266 176.000 -0.065 0.000 0.986 91 Q CA 2.601 58.366 55.803 -0.063 0.000 0.843 91 Q CB -1.085 27.631 28.738 -0.036 0.000 0.904 91 Q HN 0.628 nan 8.270 nan 0.000 0.420 92 D N -0.671 119.701 120.400 -0.047 0.000 2.182 92 D HA -0.187 4.422 4.640 -0.051 0.000 0.201 92 D C 1.577 177.837 176.300 -0.067 0.000 0.986 92 D CA 1.361 55.340 54.000 -0.035 0.000 0.847 92 D CB -0.273 40.522 40.800 -0.008 0.000 0.942 92 D HN 0.367 nan 8.370 nan 0.000 0.467 93 I N 0.329 120.816 120.570 -0.138 0.000 2.286 93 I HA -0.153 3.986 4.170 -0.051 0.000 0.245 93 I C 2.261 178.194 176.117 -0.307 0.000 1.104 93 I CA 0.981 62.092 61.300 -0.315 0.000 1.397 93 I CB -0.577 37.146 38.000 -0.462 0.000 1.072 93 I HN 0.058 nan 8.210 nan 0.000 0.417 94 K N 0.744 121.030 120.400 -0.190 0.000 2.103 94 K HA -0.194 4.095 4.320 -0.051 0.000 0.207 94 K C 1.461 178.044 176.600 -0.030 0.000 1.048 94 K CA 1.569 57.807 56.287 -0.082 0.000 0.930 94 K CB -0.041 32.419 32.500 -0.068 0.000 0.716 94 K HN 0.274 nan 8.250 nan 0.000 0.444 95 D N 0.163 120.541 120.400 -0.036 0.000 2.348 95 D HA -0.056 4.554 4.640 -0.051 0.000 0.211 95 D C 0.255 176.562 176.300 0.011 0.000 0.998 95 D CA 0.251 54.246 54.000 -0.008 0.000 0.873 95 D CB -0.272 40.522 40.800 -0.011 0.000 0.925 95 D HN 0.063 nan 8.370 nan 0.000 0.524 96 N N 1.253 119.962 118.700 0.014 0.000 2.356 96 N HA -0.080 4.630 4.740 -0.051 0.000 0.252 96 N C 1.274 176.836 175.510 0.086 0.000 1.241 96 N CA 0.438 53.531 53.050 0.070 0.000 0.861 96 N CB 0.909 39.481 38.487 0.143 0.000 1.075 96 N HN 0.083 nan 8.380 nan 0.000 0.461 97 K N 3.952 124.380 120.400 0.047 0.000 2.063 97 K HA -0.117 4.172 4.320 -0.051 0.000 0.208 97 K C 1.817 178.401 176.600 -0.026 0.000 1.048 97 K CA 1.685 57.978 56.287 0.010 0.000 0.928 97 K CB -0.492 32.007 32.500 -0.001 0.000 0.713 97 K HN 0.737 nan 8.250 nan 0.000 0.442 98 R N -1.645 118.820 120.500 -0.058 0.000 2.319 98 R HA 0.180 4.490 4.340 -0.051 0.000 0.204 98 R C 0.908 176.987 176.300 -0.368 0.000 0.954 98 R CA 0.449 56.421 56.100 -0.213 0.000 1.066 98 R CB -0.063 30.061 30.300 -0.293 0.000 0.991 98 R HN 0.651 nan 8.270 nan 0.000 0.486 99 Y N -0.632 119.552 120.300 -0.193 0.000 2.467 99 Y HA 0.336 4.855 4.550 -0.051 0.000 0.259 99 Y C 1.103 176.905 175.900 -0.163 0.000 1.084 99 Y CA -0.385 57.567 58.100 -0.247 0.000 1.275 99 Y CB 0.600 38.912 38.460 -0.246 0.000 1.208 99 Y HN -0.015 nan 8.280 nan 0.000 0.511 100 A N 0.038 122.885 122.820 0.046 0.000 2.406 100 A HA 0.450 4.740 4.320 -0.051 0.000 0.243 100 A C 1.598 179.184 177.584 0.002 0.000 1.082 100 A CA 0.945 53.002 52.037 0.033 0.000 0.786 100 A CB -0.657 18.356 19.000 0.022 0.000 1.029 100 A HN 0.796 nan 8.150 nan 0.000 0.495 101 G N -0.927 107.884 108.800 0.018 0.000 3.757 101 G HA2 -0.165 3.764 3.960 -0.051 0.000 0.215 101 G HA3 -0.165 3.764 3.960 -0.051 0.000 0.215 101 G C 0.643 175.559 174.900 0.027 0.000 1.411 101 G CA 0.707 45.813 45.100 0.010 0.000 0.896 101 G HN 2.318 nan 8.290 nan 0.000 0.581 102 V N -0.302 119.621 119.914 0.014 0.000 2.530 102 V HA 0.751 4.840 4.120 -0.051 0.000 0.282 102 V C -0.270 175.925 176.094 0.168 0.000 1.048 102 V CA -0.223 62.106 62.300 0.048 0.000 0.997 102 V CB 1.556 33.360 31.823 -0.030 0.000 0.987 102 V HN 0.456 nan 8.190 nan 0.000 0.477 103 D N 2.256 122.798 120.400 0.236 0.000 2.610 103 D HA 0.611 5.220 4.640 -0.051 0.000 0.271 103 D C 0.622 177.092 176.300 0.283 0.000 1.174 103 D CA 0.366 54.569 54.000 0.338 0.000 0.949 103 D CB 1.794 42.702 40.800 0.179 0.000 1.430 103 D HN 1.281 nan 8.370 nan 0.000 0.467 104 G N 0.781 109.658 108.800 0.128 0.000 2.314 104 G HA2 -0.289 3.641 3.960 -0.051 0.000 0.292 104 G HA3 -0.289 3.641 3.960 -0.051 0.000 0.292 104 G C 0.312 175.286 174.900 0.123 0.000 1.059 104 G CA 1.124 46.250 45.100 0.043 0.000 0.982 104 G HN 0.474 nan 8.290 nan 0.000 0.505 105 Y N -1.038 119.333 120.300 0.117 0.000 2.507 105 Y HA 0.486 5.005 4.550 -0.051 0.000 0.254 105 Y C 1.401 177.423 175.900 0.203 0.000 1.171 105 Y CA -0.162 58.047 58.100 0.182 0.000 1.238 105 Y CB -0.656 37.935 38.460 0.218 0.000 1.148 105 Y HN 0.440 nan 8.280 nan 0.000 0.525 106 T N -1.931 112.586 114.554 -0.061 0.000 2.868 106 T HA 0.234 4.553 4.350 -0.051 0.000 0.292 106 T C 1.271 175.996 174.700 0.041 0.000 1.028 106 T CA -0.430 61.694 62.100 0.039 0.000 1.059 106 T CB 1.158 69.982 68.868 -0.072 0.000 0.991 106 T HN 0.335 nan 8.240 nan 0.000 0.531 107 I N 0.572 121.171 120.570 0.049 0.000 2.151 107 I HA -0.211 3.929 4.170 -0.051 0.000 0.243 107 I C 3.009 178.950 176.117 -0.293 0.000 1.080 107 I CA 1.818 63.111 61.300 -0.012 0.000 1.339 107 I CB -0.589 37.444 38.000 0.055 0.000 1.039 107 I HN 0.729 nan 8.210 nan 0.000 0.409 108 K N 0.877 120.949 120.400 -0.547 0.000 2.026 108 K HA -0.201 4.088 4.320 -0.051 0.000 0.208 108 K C 1.870 178.273 176.600 -0.328 0.000 1.048 108 K CA 1.968 57.868 56.287 -0.646 0.000 0.929 108 K CB -0.510 31.682 32.500 -0.514 0.000 0.713 108 K HN 0.516 nan 8.250 nan 0.000 0.439 109 E N -0.221 119.850 120.200 -0.215 0.000 2.077 109 E HA -0.121 4.198 4.350 -0.051 0.000 0.193 109 E C 2.076 178.593 176.600 -0.138 0.000 0.989 109 E CA 1.586 57.902 56.400 -0.140 0.000 0.800 109 E CB -0.185 29.458 29.700 -0.096 0.000 0.746 109 E HN 0.288 nan 8.360 nan 0.000 0.452 110 V N 1.291 121.126 119.914 -0.131 0.000 2.427 110 V HA -0.255 3.834 4.120 -0.051 0.000 0.248 110 V C 2.319 178.160 176.094 -0.420 0.000 1.051 110 V CA 1.717 63.921 62.300 -0.161 0.000 1.048 110 V CB -0.714 31.112 31.823 0.004 0.000 0.666 110 V HN 0.313 nan 8.190 nan 0.000 0.456 111 A N -0.127 122.335 122.820 -0.597 0.000 1.933 111 A HA -0.157 4.133 4.320 -0.051 0.000 0.218 111 A C 2.390 179.647 177.584 -0.546 0.000 1.175 111 A CA 2.117 53.572 52.037 -0.968 0.000 0.628 111 A CB -0.619 17.772 19.000 -1.015 0.000 0.814 111 A HN 0.350 nan 8.150 nan 0.000 0.444 112 V N -0.032 119.675 119.914 -0.345 0.000 2.379 112 V HA -0.228 3.861 4.120 -0.051 0.000 0.245 112 V C 2.443 178.439 176.094 -0.163 0.000 1.044 112 V CA 2.158 64.330 62.300 -0.213 0.000 1.036 112 V CB -0.614 31.123 31.823 -0.144 0.000 0.664 112 V HN 0.512 nan 8.190 nan 0.000 0.453 113 K N -0.137 120.173 120.400 -0.150 0.000 2.032 113 K HA -0.166 4.124 4.320 -0.051 0.000 0.209 113 K C 2.096 178.638 176.600 -0.097 0.000 1.048 113 K CA 1.640 57.894 56.287 -0.055 0.000 0.927 113 K CB -0.436 32.087 32.500 0.038 0.000 0.712 113 K HN 0.346 nan 8.250 nan 0.000 0.441 114 V N 1.656 121.395 119.914 -0.291 0.000 2.343 114 V HA -0.267 3.822 4.120 -0.051 0.000 0.247 114 V C 2.312 178.352 176.094 -0.091 0.000 1.051 114 V CA 1.881 64.044 62.300 -0.229 0.000 1.036 114 V CB -0.432 31.210 31.823 -0.301 0.000 0.654 114 V HN 0.296 nan 8.190 nan 0.000 0.451 115 K N 1.429 121.743 120.400 -0.143 0.000 2.026 115 K HA -0.244 4.045 4.320 -0.051 0.000 0.208 115 K C 2.249 178.825 176.600 -0.040 0.000 1.048 115 K CA 2.180 58.411 56.287 -0.093 0.000 0.929 115 K CB -0.540 31.879 32.500 -0.135 0.000 0.713 115 K HN 0.707 nan 8.250 nan 0.000 0.439 116 Q N -0.764 119.016 119.800 -0.033 0.000 2.291 116 Q HA -0.106 4.204 4.340 -0.051 0.000 0.205 116 Q C 0.813 176.834 176.000 0.036 0.000 0.970 116 Q CA 1.615 57.419 55.803 0.001 0.000 0.876 116 Q CB 0.064 28.803 28.738 0.002 0.000 0.935 116 Q HN 0.248 nan 8.270 nan 0.000 0.455 117 D N 0.403 120.842 120.400 0.065 0.000 2.277 117 D HA 0.141 4.751 4.640 -0.051 0.000 0.209 117 D C 1.378 177.738 176.300 0.100 0.000 0.970 117 D CA 0.754 54.820 54.000 0.110 0.000 0.874 117 D CB 0.555 41.482 40.800 0.211 0.000 0.982 117 D HN 0.286 nan 8.370 nan 0.000 0.504 118 L N -1.196 120.078 121.223 0.085 0.000 3.217 118 L HA 0.370 4.679 4.340 -0.051 0.000 0.288 118 L C 1.135 178.037 176.870 0.052 0.000 1.202 118 L CA -0.063 54.828 54.840 0.084 0.000 1.027 118 L CB 1.012 43.145 42.059 0.123 0.000 1.427 118 L HN 0.014 nan 8.230 nan 0.000 0.600 119 G N 1.302 110.118 108.800 0.028 0.000 2.553 119 G HA2 -0.285 3.644 3.960 -0.051 0.000 0.242 119 G HA3 -0.285 3.644 3.960 -0.051 0.000 0.242 119 G C -0.338 174.564 174.900 0.003 0.000 1.277 119 G CA -0.217 44.889 45.100 0.010 0.000 0.910 119 G HN 0.268 nan 8.290 nan 0.000 0.576 120 N N 0.210 118.910 118.700 -0.000 0.000 2.444 120 N HA 0.563 5.272 4.740 -0.051 0.000 0.255 120 N C 0.644 176.168 175.510 0.024 0.000 1.255 120 N CA 0.550 53.598 53.050 -0.004 0.000 0.933 120 N CB 0.599 39.079 38.487 -0.012 0.000 1.143 120 N HN 0.900 nan 8.380 nan 0.000 0.453 121 I N -2.893 117.698 120.570 0.035 0.000 2.910 121 I HA 0.552 4.692 4.170 -0.051 0.000 0.310 121 I C -0.266 175.873 176.117 0.037 0.000 1.043 121 I CA -0.566 60.772 61.300 0.063 0.000 1.053 121 I CB 2.155 40.230 38.000 0.125 0.000 1.242 121 I HN 0.344 nan 8.210 nan 0.000 0.452 122 D N 2.410 122.834 120.400 0.039 0.000 2.531 122 D HA 0.319 4.928 4.640 -0.051 0.000 0.263 122 D C 0.142 176.450 176.300 0.014 0.000 1.057 122 D CA 0.871 54.881 54.000 0.018 0.000 0.909 122 D CB 1.411 42.219 40.800 0.014 0.000 1.236 122 D HN 0.361 nan 8.370 nan 0.000 0.494 123 I N 1.710 122.297 120.570 0.028 0.000 2.436 123 I HA 0.223 4.363 4.170 -0.051 0.000 0.289 123 I C -1.295 174.839 176.117 0.027 0.000 1.010 123 I CA -0.826 60.486 61.300 0.020 0.000 1.098 123 I CB 2.786 40.797 38.000 0.018 0.000 1.266 123 I HN -0.175 nan 8.210 nan 0.000 0.434 124 L N 8.360 129.594 121.223 0.018 0.000 2.349 124 L HA 0.680 4.989 4.340 -0.051 0.000 0.278 124 L C -1.038 175.868 176.870 0.061 0.000 0.996 124 L CA -0.456 54.390 54.840 0.011 0.000 0.825 124 L CB 1.702 43.743 42.059 -0.029 0.000 1.243 124 L HN 0.297 nan 8.230 nan 0.000 0.412 125 V N 4.705 124.643 119.914 0.040 0.000 2.581 125 V HA 0.437 4.526 4.120 -0.051 0.000 0.303 125 V C -0.621 175.529 176.094 0.093 0.000 1.041 125 V CA -0.638 61.688 62.300 0.042 0.000 0.907 125 V CB 1.587 33.394 31.823 -0.026 0.000 0.994 125 V HN 0.811 nan 8.190 nan 0.000 0.442 126 H N 3.374 122.417 119.070 -0.045 0.000 2.792 126 H HA 0.406 4.932 4.556 -0.050 0.000 0.298 126 H C -0.775 174.461 175.328 -0.153 0.000 1.042 126 H CA -0.112 55.892 56.048 -0.074 0.000 1.300 126 H CB 1.577 31.262 29.762 -0.127 0.000 1.431 126 H HN 0.617 nan 8.280 nan 0.000 0.496 127 S N 7.086 122.572 115.700 -0.357 0.000 2.143 127 S HA 0.351 4.791 4.470 -0.051 0.000 0.188 127 S C -1.263 173.146 174.600 -0.318 0.000 1.431 127 S CA -0.703 57.328 58.200 -0.283 0.000 1.253 127 S CB -1.098 62.037 63.200 -0.108 0.000 1.137 127 S HN 0.564 nan 8.310 nan 0.000 0.457 128 L N 0.339 121.241 121.223 -0.535 0.000 2.493 128 L HA 1.043 5.352 4.340 -0.051 0.000 0.265 128 L C -0.775 175.930 176.870 -0.275 0.000 0.954 128 L CA -1.013 53.618 54.840 -0.348 0.000 0.844 128 L CB 1.294 43.195 42.059 -0.263 0.000 1.302 128 L HN 0.175 nan 8.230 nan 0.000 0.405 129 A N 2.265 124.982 122.820 -0.171 0.000 2.455 129 A HA 0.829 5.118 4.320 -0.051 0.000 0.300 129 A C -1.450 176.056 177.584 -0.130 0.000 1.040 129 A CA -0.442 51.534 52.037 -0.101 0.000 0.697 129 A CB 1.629 20.602 19.000 -0.044 0.000 1.265 129 A HN 0.812 nan 8.150 nan 0.000 0.407 130 N N 1.701 120.327 118.700 -0.122 0.000 2.519 130 N HA 0.425 5.134 4.740 -0.051 0.000 0.291 130 N C -0.771 174.659 175.510 -0.134 0.000 1.107 130 N CA -0.049 52.910 53.050 -0.152 0.000 0.904 130 N CB 1.970 40.334 38.487 -0.204 0.000 1.500 130 N HN 0.921 nan 8.380 nan 0.000 0.510 131 G N 3.421 112.132 108.800 -0.148 0.000 2.716 131 G HA2 0.333 4.262 3.960 -0.051 0.000 0.333 131 G HA3 0.333 4.262 3.960 -0.051 0.000 0.333 131 G C -1.488 173.338 174.900 -0.122 0.000 1.168 131 G CA -1.133 43.877 45.100 -0.150 0.000 1.064 131 G HN 0.442 nan 8.290 nan 0.000 0.479 132 P HA -0.049 nan 4.420 nan 0.000 0.228 132 P C 0.514 177.781 177.300 -0.056 0.000 1.151 132 P CA 0.997 64.062 63.100 -0.059 0.000 0.770 132 P CB 0.689 32.371 31.700 -0.030 0.000 0.786 133 E N -0.995 119.162 120.200 -0.070 0.000 2.869 133 E HA 0.097 4.416 4.350 -0.051 0.000 0.207 133 E C 1.079 177.616 176.600 -0.107 0.000 0.986 133 E CA -0.221 56.139 56.400 -0.066 0.000 1.131 133 E CB 0.360 30.039 29.700 -0.034 0.000 1.098 133 E HN -0.127 nan 8.360 nan 0.000 0.459 134 V N 0.343 120.167 119.914 -0.150 0.000 2.720 134 V HA -0.222 3.867 4.120 -0.051 0.000 0.256 134 V C 1.856 177.818 176.094 -0.221 0.000 1.082 134 V CA 2.202 64.365 62.300 -0.229 0.000 1.101 134 V CB -0.132 31.520 31.823 -0.285 0.000 0.693 134 V HN 0.380 nan 8.190 nan 0.000 0.479 135 T N -0.146 114.315 114.554 -0.155 0.000 2.833 135 T HA -0.077 4.242 4.350 -0.051 0.000 0.269 135 T C 0.952 175.586 174.700 -0.110 0.000 1.054 135 T CA 0.947 62.968 62.100 -0.132 0.000 1.135 135 T CB -0.115 68.705 68.868 -0.081 0.000 0.869 135 T HN 0.418 nan 8.240 nan 0.000 0.466 136 K N 2.350 122.697 120.400 -0.089 0.000 2.218 136 K HA 0.251 4.540 4.320 -0.051 0.000 0.276 136 K C -2.504 174.064 176.600 -0.053 0.000 1.022 136 K CA -1.934 54.319 56.287 -0.056 0.000 0.946 136 K CB 0.867 33.345 32.500 -0.036 0.000 1.000 136 K HN 0.144 nan 8.250 nan 0.000 0.468 137 P HA 0.026 nan 4.420 nan 0.000 0.274 137 P C 0.807 178.108 177.300 0.002 0.000 1.246 137 P CA -0.503 62.587 63.100 -0.016 0.000 0.795 137 P CB 0.660 32.356 31.700 -0.006 0.000 1.006 138 L N 1.348 122.582 121.223 0.020 0.000 2.129 138 L HA -0.153 4.157 4.340 -0.051 0.000 0.212 138 L C 2.168 179.048 176.870 0.017 0.000 1.087 138 L CA 1.759 56.622 54.840 0.039 0.000 0.757 138 L CB -1.233 40.860 42.059 0.056 0.000 0.896 138 L HN 0.354 nan 8.230 nan 0.000 0.434 139 L N -1.502 119.725 121.223 0.007 0.000 2.599 139 L HA -0.047 4.263 4.340 -0.051 0.000 0.230 139 L C 1.220 178.087 176.870 -0.005 0.000 1.141 139 L CA 0.399 55.237 54.840 -0.003 0.000 0.877 139 L CB -0.176 41.882 42.059 -0.002 0.000 1.009 139 L HN 0.265 nan 8.230 nan 0.000 0.447 140 E N -1.356 118.844 120.200 -0.001 0.000 2.660 140 E HA 0.121 4.441 4.350 -0.051 0.000 0.216 140 E C -0.184 176.417 176.600 0.001 0.000 0.986 140 E CA -0.131 56.267 56.400 -0.003 0.000 1.037 140 E CB 0.902 30.599 29.700 -0.005 0.000 1.041 140 E HN 0.118 nan 8.360 nan 0.000 0.480 141 T N 1.038 115.598 114.554 0.010 0.000 2.837 141 T HA 0.254 4.573 4.350 -0.051 0.000 0.285 141 T C 0.214 174.928 174.700 0.024 0.000 0.984 141 T CA -0.550 61.567 62.100 0.029 0.000 1.049 141 T CB 1.420 70.332 68.868 0.073 0.000 0.947 141 T HN 0.095 nan 8.240 nan 0.000 0.472 142 S N 2.983 118.702 115.700 0.031 0.000 2.669 142 S HA 0.369 4.808 4.470 -0.051 0.000 0.270 142 S C 1.362 175.988 174.600 0.043 0.000 1.225 142 S CA -0.856 57.357 58.200 0.022 0.000 0.991 142 S CB 1.228 64.441 63.200 0.022 0.000 0.987 142 S HN 0.747 nan 8.310 nan 0.000 0.552 143 R N 0.967 121.479 120.500 0.020 0.000 2.082 143 R HA -0.100 4.210 4.340 -0.051 0.000 0.234 143 R C 2.739 179.090 176.300 0.085 0.000 1.136 143 R CA 2.197 58.319 56.100 0.037 0.000 0.935 143 R CB -1.257 29.049 30.300 0.009 0.000 0.842 143 R HN 0.847 nan 8.270 nan 0.000 0.430 144 K N 0.078 120.512 120.400 0.056 0.000 2.089 144 K HA -0.140 4.149 4.320 -0.051 0.000 0.210 144 K C 2.084 178.721 176.600 0.062 0.000 1.048 144 K CA 2.058 58.377 56.287 0.054 0.000 0.926 144 K CB -1.861 30.662 32.500 0.038 0.000 0.714 144 K HN 0.622 nan 8.250 nan 0.000 0.448 145 G N -0.731 108.107 108.800 0.063 0.000 2.604 145 G HA2 -0.258 3.671 3.960 -0.051 0.000 0.216 145 G HA3 -0.258 3.671 3.960 -0.051 0.000 0.216 145 G C 1.589 176.534 174.900 0.074 0.000 1.265 145 G CA 1.276 46.407 45.100 0.052 0.000 0.804 145 G HN 0.652 nan 8.290 nan 0.000 0.579 146 Y N 1.119 121.407 120.300 -0.020 0.000 2.029 146 Y HA -0.276 4.243 4.550 -0.052 0.000 0.269 146 Y C 2.778 178.674 175.900 -0.006 0.000 1.201 146 Y CA 2.203 60.294 58.100 -0.015 0.000 1.115 146 Y CB -0.431 38.024 38.460 -0.008 0.000 0.945 146 Y HN 0.115 nan 8.280 nan 0.000 0.497 147 L N -0.874 120.471 121.223 0.203 0.000 2.127 147 L HA -0.262 4.048 4.340 -0.051 0.000 0.211 147 L C 2.680 179.563 176.870 0.021 0.000 1.089 147 L CA 1.043 55.948 54.840 0.108 0.000 0.757 147 L CB -0.875 41.250 42.059 0.110 0.000 0.899 147 L HN 0.415 nan 8.230 nan 0.000 0.434 148 A N -0.093 122.734 122.820 0.012 0.000 1.897 148 A HA -0.087 4.203 4.320 -0.051 0.000 0.215 148 A C 2.542 180.098 177.584 -0.047 0.000 1.181 148 A CA 1.401 53.431 52.037 -0.012 0.000 0.620 148 A CB -0.576 18.421 19.000 -0.006 0.000 0.821 148 A HN 0.374 nan 8.150 nan 0.000 0.443 149 A N -0.728 122.042 122.820 -0.083 0.000 1.940 149 A HA -0.117 4.172 4.320 -0.051 0.000 0.219 149 A C 2.466 179.985 177.584 -0.110 0.000 1.176 149 A CA 2.234 54.198 52.037 -0.122 0.000 0.631 149 A CB -0.776 18.115 19.000 -0.182 0.000 0.814 149 A HN 0.560 nan 8.150 nan 0.000 0.446 150 S N -1.177 114.447 115.700 -0.125 0.000 2.377 150 S HA -0.098 4.341 4.470 -0.051 0.000 0.223 150 S C 2.318 176.936 174.600 0.031 0.000 1.030 150 S CA 1.577 59.735 58.200 -0.071 0.000 0.970 150 S CB -0.441 62.700 63.200 -0.098 0.000 0.830 150 S HN 0.600 nan 8.310 nan 0.000 0.473 151 S N 1.792 117.511 115.700 0.031 0.000 2.353 151 S HA -0.135 4.304 4.470 -0.051 0.000 0.222 151 S C 1.850 176.505 174.600 0.091 0.000 1.035 151 S CA 1.764 60.013 58.200 0.082 0.000 1.025 151 S CB -0.748 62.471 63.200 0.031 0.000 0.902 151 S HN 0.664 nan 8.310 nan 0.000 0.440 152 N N 0.753 119.468 118.700 0.025 0.000 2.216 152 N HA 0.042 4.751 4.740 -0.051 0.000 0.183 152 N C 1.887 177.433 175.510 0.060 0.000 1.017 152 N CA 1.446 54.503 53.050 0.012 0.000 0.861 152 N CB -0.549 37.904 38.487 -0.058 0.000 0.986 152 N HN 0.392 nan 8.380 nan 0.000 0.428 153 S N 0.088 115.820 115.700 0.053 0.000 2.427 153 S HA 0.248 4.687 4.470 -0.051 0.000 0.224 153 S C 1.935 176.632 174.600 0.161 0.000 1.047 153 S CA 0.523 58.776 58.200 0.088 0.000 0.953 153 S CB 0.224 63.443 63.200 0.030 0.000 0.824 153 S HN 0.434 nan 8.310 nan 0.000 0.502 154 A N 0.262 123.154 122.820 0.119 0.000 1.909 154 A HA 0.238 4.527 4.320 -0.051 0.000 0.210 154 A C 1.852 179.515 177.584 0.131 0.000 1.273 154 A CA 0.484 52.594 52.037 0.121 0.000 0.654 154 A CB -0.982 18.077 19.000 0.098 0.000 0.945 154 A HN 0.444 nan 8.150 nan 0.000 0.471 155 Y N 2.204 122.541 120.300 0.061 0.000 2.439 155 Y HA -0.145 4.374 4.550 -0.052 0.000 0.292 155 Y C 2.702 178.648 175.900 0.075 0.000 1.130 155 Y CA 1.392 59.527 58.100 0.058 0.000 1.254 155 Y CB -0.161 38.327 38.460 0.046 0.000 1.000 155 Y HN 0.423 nan 8.280 nan 0.000 0.554 156 S N -0.645 115.075 115.700 0.034 0.000 2.399 156 S HA -0.240 4.199 4.470 -0.051 0.000 0.231 156 S C 1.956 176.515 174.600 -0.068 0.000 1.022 156 S CA 1.120 59.348 58.200 0.048 0.000 0.983 156 S CB -1.227 62.117 63.200 0.240 0.000 0.803 156 S HN 0.433 nan 8.310 nan 0.000 0.480 157 F N 2.912 122.552 119.950 -0.517 0.000 2.113 157 F HA 0.017 4.512 4.527 -0.052 0.000 0.297 157 F C 2.360 177.929 175.800 -0.386 0.000 1.103 157 F CA 0.494 58.068 58.000 -0.710 0.000 1.248 157 F CB -0.900 37.623 39.000 -0.794 0.000 0.999 157 F HN 0.068 nan 8.300 nan 0.000 0.475 158 V N -0.831 118.850 119.914 -0.388 0.000 2.287 158 V HA -0.328 3.762 4.120 -0.051 0.000 0.248 158 V C 2.679 178.497 176.094 -0.460 0.000 1.053 158 V CA 2.072 64.091 62.300 -0.467 0.000 1.027 158 V CB -1.405 30.134 31.823 -0.475 0.000 0.646 158 V HN 0.453 nan 8.190 nan 0.000 0.447 159 S N -0.431 114.923 115.700 -0.577 0.000 2.359 159 S HA -0.210 4.230 4.470 -0.051 0.000 0.224 159 S C 1.947 176.582 174.600 0.059 0.000 1.035 159 S CA 1.953 60.028 58.200 -0.209 0.000 1.018 159 S CB -0.384 62.777 63.200 -0.065 0.000 0.876 159 S HN 0.383 nan 8.310 nan 0.000 0.448 160 L N 1.228 122.475 121.223 0.041 0.000 1.990 160 L HA -0.060 4.250 4.340 -0.051 0.000 0.213 160 L C 2.284 179.233 176.870 0.131 0.000 1.072 160 L CA 1.574 56.531 54.840 0.195 0.000 0.755 160 L CB -0.715 41.429 42.059 0.142 0.000 0.889 160 L HN 0.341 nan 8.230 nan 0.000 0.432 161 L N -0.743 120.383 121.223 -0.163 0.000 2.046 161 L HA -0.237 4.073 4.340 -0.051 0.000 0.208 161 L C 2.535 179.320 176.870 -0.142 0.000 1.077 161 L CA 1.673 56.387 54.840 -0.209 0.000 0.747 161 L CB -1.074 40.738 42.059 -0.411 0.000 0.896 161 L HN 0.449 nan 8.230 nan 0.000 0.432 162 Q N -1.208 118.477 119.800 -0.192 0.000 2.096 162 Q HA -0.275 4.035 4.340 -0.051 0.000 0.208 162 Q C 1.995 177.786 176.000 -0.348 0.000 0.993 162 Q CA 2.432 58.068 55.803 -0.279 0.000 0.862 162 Q CB -0.229 28.253 28.738 -0.428 0.000 0.915 162 Q HN 0.668 nan 8.270 nan 0.000 0.416 163 H N -2.044 116.978 119.070 -0.081 0.000 2.497 163 H HA 0.028 4.554 4.556 -0.050 0.000 0.282 163 H C 1.285 176.402 175.328 -0.351 0.000 1.003 163 H CA 0.724 56.652 56.048 -0.200 0.000 1.307 163 H CB 0.245 29.877 29.762 -0.217 0.000 1.437 163 H HN 0.137 nan 8.280 nan 0.000 0.544 164 F N -0.060 119.816 119.950 -0.124 0.000 2.317 164 F HA 0.103 4.599 4.527 -0.052 0.000 0.293 164 F C 2.620 178.235 175.800 -0.308 0.000 1.085 164 F CA 0.786 58.669 58.000 -0.195 0.000 1.390 164 F CB -0.688 38.214 39.000 -0.163 0.000 1.077 164 F HN 0.192 nan 8.300 nan 0.000 0.517 165 G N 1.669 110.321 108.800 -0.247 0.000 2.703 165 G HA2 -0.308 3.621 3.960 -0.051 0.000 0.222 165 G HA3 -0.308 3.621 3.960 -0.051 0.000 0.222 165 G C -0.732 173.533 174.900 -1.060 0.000 1.183 165 G CA 1.229 45.868 45.100 -0.767 0.000 0.775 165 G HN 0.236 nan 8.290 nan 0.000 0.615 166 P HA 0.123 nan 4.420 nan 0.000 0.228 166 P C 0.772 177.916 177.300 -0.260 0.000 1.151 166 P CA 0.748 63.613 63.100 -0.392 0.000 0.770 166 P CB -0.097 31.503 31.700 -0.167 0.000 0.786 170 E N 0.068 120.272 120.200 0.006 0.000 2.465 170 E HA 0.271 4.590 4.350 -0.051 0.000 0.260 170 E C 0.993 177.594 176.600 0.002 0.000 0.980 170 E CA 1.480 57.887 56.400 0.013 0.000 0.927 170 E CB 0.060 29.767 29.700 0.012 0.000 0.934 170 E HN 0.763 nan 8.360 nan 0.000 0.459 171 G N 2.743 111.543 108.800 0.000 0.000 2.217 171 G HA2 -0.259 3.670 3.960 -0.051 0.000 0.246 171 G HA3 -0.259 3.670 3.960 -0.051 0.000 0.246 171 G C 0.547 175.437 174.900 -0.015 0.000 0.990 171 G CA -0.062 45.032 45.100 -0.009 0.000 0.627 171 G HN 0.901 nan 8.290 nan 0.000 0.522 172 G N 0.025 108.819 108.800 -0.011 0.000 2.699 172 G HA2 0.609 4.539 3.960 -0.051 0.000 0.246 172 G HA3 0.609 4.539 3.960 -0.051 0.000 0.246 172 G C 0.342 175.232 174.900 -0.018 0.000 1.219 172 G CA 1.268 46.359 45.100 -0.015 0.000 0.866 172 G HN 1.823 nan 8.290 nan 0.000 0.572 173 S N -1.352 114.336 115.700 -0.019 0.000 2.556 173 S HA 0.817 5.257 4.470 -0.051 0.000 0.271 173 S C -0.558 174.044 174.600 0.004 0.000 1.135 173 S CA -0.221 57.969 58.200 -0.018 0.000 0.858 173 S CB 1.929 65.102 63.200 -0.044 0.000 1.114 173 S HN 1.827 nan 8.310 nan 0.000 0.468 174 A N 0.690 123.531 122.820 0.035 0.000 2.413 174 A HA 0.957 5.246 4.320 -0.051 0.000 0.307 174 A C -1.054 176.641 177.584 0.185 0.000 1.087 174 A CA -0.993 51.114 52.037 0.116 0.000 0.750 174 A CB 1.865 20.935 19.000 0.118 0.000 1.296 174 A HN 1.667 nan 8.150 nan 0.000 0.423 175 V N 0.190 120.225 119.914 0.202 0.000 2.971 175 V HA 0.830 4.920 4.120 -0.051 0.000 0.309 175 V C -0.328 175.699 176.094 -0.112 0.000 1.130 175 V CA 0.454 62.787 62.300 0.056 0.000 0.964 175 V CB 2.323 34.134 31.823 -0.021 0.000 1.029 175 V HN 1.439 nan 8.190 nan 0.000 0.427 176 T N 5.167 119.545 114.554 -0.292 0.000 2.804 176 T HA 0.750 5.069 4.350 -0.051 0.000 0.290 176 T C -1.624 172.918 174.700 -0.263 0.000 1.099 176 T CA -0.540 61.298 62.100 -0.436 0.000 1.011 176 T CB 1.602 69.907 68.868 -0.938 0.000 1.291 176 T HN 0.592 nan 8.240 nan 0.000 0.523 177 L N 1.915 123.007 121.223 -0.218 0.000 2.365 177 L HA 0.742 5.051 4.340 -0.051 0.000 0.273 177 L C -0.034 176.776 176.870 -0.101 0.000 1.000 177 L CA -0.609 54.126 54.840 -0.176 0.000 0.819 177 L CB 2.097 44.056 42.059 -0.167 0.000 1.284 177 L HN 0.593 nan 8.230 nan 0.000 0.418 178 S N 0.895 116.545 115.700 -0.084 0.000 2.811 178 S HA 0.728 5.168 4.470 -0.051 0.000 0.311 178 S C -1.905 172.747 174.600 0.086 0.000 1.152 178 S CA -0.341 57.858 58.200 -0.003 0.000 0.864 178 S CB 1.678 64.850 63.200 -0.048 0.000 1.226 178 S HN 0.405 nan 8.310 nan 0.000 0.541 179 Y N 0.880 121.137 120.300 -0.072 0.000 2.562 179 Y HA 0.437 4.957 4.550 -0.051 0.000 0.345 179 Y C 0.414 176.288 175.900 -0.043 0.000 1.045 179 Y CA -1.041 56.995 58.100 -0.107 0.000 1.028 179 Y CB 0.805 39.080 38.460 -0.308 0.000 1.297 179 Y HN 0.542 nan 8.280 nan 0.000 0.463 180 L N 4.016 124.830 121.223 -0.681 0.000 2.058 180 L HA -0.287 4.023 4.340 -0.051 0.000 0.226 180 L C 2.146 178.773 176.870 -0.405 0.000 1.089 180 L CA 2.911 57.446 54.840 -0.508 0.000 0.799 180 L CB -1.258 40.388 42.059 -0.689 0.000 0.900 180 L HN 0.898 nan 8.230 nan 0.000 0.442 181 A N -1.386 121.070 122.820 -0.607 0.000 2.139 181 A HA -0.146 4.143 4.320 -0.051 0.000 0.221 181 A C 2.419 179.994 177.584 -0.015 0.000 1.159 181 A CA 1.775 53.690 52.037 -0.204 0.000 0.662 181 A CB -0.978 17.999 19.000 -0.037 0.000 0.796 181 A HN 0.615 nan 8.150 nan 0.000 0.463 182 A N -0.571 122.245 122.820 -0.007 0.000 1.908 182 A HA -0.192 4.098 4.320 -0.051 0.000 0.218 182 A C 1.988 179.597 177.584 0.043 0.000 1.181 182 A CA 1.793 53.861 52.037 0.051 0.000 0.627 182 A CB -0.303 18.726 19.000 0.048 0.000 0.818 182 A HN 0.632 nan 8.150 nan 0.000 0.445 183 E N -1.972 118.244 120.200 0.027 0.000 2.340 183 E HA 0.134 4.454 4.350 -0.051 0.000 0.198 183 E C 0.125 176.732 176.600 0.012 0.000 0.961 183 E CA -0.027 56.397 56.400 0.040 0.000 0.905 183 E CB 0.450 30.201 29.700 0.085 0.000 0.884 183 E HN 0.366 nan 8.360 nan 0.000 0.491 184 R N 0.815 121.301 120.500 -0.023 0.000 2.604 184 R HA 0.314 4.623 4.340 -0.051 0.000 0.281 184 R C -0.953 175.322 176.300 -0.042 0.000 1.020 184 R CA -0.609 55.470 56.100 -0.035 0.000 0.899 184 R CB 2.593 32.857 30.300 -0.058 0.000 1.205 184 R HN -0.128 nan 8.270 nan 0.000 0.450 185 V N 3.083 122.990 119.914 -0.011 0.000 2.617 185 V HA 0.021 4.110 4.120 -0.051 0.000 0.304 185 V C 0.113 176.204 176.094 -0.005 0.000 1.040 185 V CA 0.359 62.666 62.300 0.010 0.000 1.149 185 V CB 0.914 32.749 31.823 0.021 0.000 0.914 185 V HN 0.433 nan 8.190 nan 0.000 0.487 186 V N 6.895 126.833 119.914 0.040 0.000 2.439 186 V HA 0.300 4.389 4.120 -0.051 0.000 0.277 186 V C -2.319 173.876 176.094 0.169 0.000 1.008 186 V CA -1.426 60.919 62.300 0.075 0.000 0.846 186 V CB 1.597 33.469 31.823 0.081 0.000 1.031 186 V HN 0.793 nan 8.190 nan 0.000 0.441 187 P HA 0.417 nan 4.420 nan 0.000 0.266 187 P C 1.017 178.416 177.300 0.165 0.000 1.195 187 P CA 1.334 64.504 63.100 0.117 0.000 0.768 187 P CB 1.032 32.780 31.700 0.081 0.000 0.838 188 G N 1.630 110.430 108.800 -0.000 0.000 2.953 188 G HA2 -0.253 3.676 3.960 -0.051 0.000 0.201 188 G HA3 -0.253 3.676 3.960 -0.051 0.000 0.201 188 G C -0.374 174.262 174.900 -0.439 0.000 1.501 188 G CA -0.511 44.379 45.100 -0.349 0.000 1.094 188 G HN 0.508 nan 8.290 nan 0.000 0.555 189 Y N 3.236 123.331 120.300 -0.342 0.000 2.640 189 Y HA 0.442 4.962 4.550 -0.051 0.000 0.355 189 Y C 0.733 176.612 175.900 -0.035 0.000 1.088 189 Y CA 1.234 59.258 58.100 -0.126 0.000 1.443 189 Y CB 0.250 38.818 38.460 0.180 0.000 1.224 189 Y HN 1.328 nan 8.280 nan 0.000 0.516 190 G N 2.817 111.536 108.800 -0.134 0.000 2.372 190 G HA2 0.304 4.233 3.960 -0.051 0.000 0.207 190 G HA3 0.304 4.233 3.960 -0.051 0.000 0.207 190 G C 0.266 175.024 174.900 -0.236 0.000 1.473 190 G CA -0.372 44.561 45.100 -0.279 0.000 1.183 190 G HN 1.192 nan 8.290 nan 0.000 0.607 191 G N -0.201 108.530 108.800 -0.115 0.000 2.379 191 G HA2 0.394 4.324 3.960 -0.051 0.000 0.297 191 G HA3 0.394 4.324 3.960 -0.051 0.000 0.297 191 G C 1.915 176.790 174.900 -0.042 0.000 1.004 191 G CA 1.495 46.560 45.100 -0.059 0.000 0.921 191 G HN 3.063 nan 8.290 nan 0.000 0.511 195 S N 3.027 118.759 115.700 0.054 0.000 2.371 195 S HA 0.318 4.757 4.470 -0.051 0.000 0.224 195 S C 2.268 176.856 174.600 -0.020 0.000 1.029 195 S CA 1.144 59.361 58.200 0.029 0.000 0.978 195 S CB -0.835 62.370 63.200 0.009 0.000 0.833 195 S HN 0.957 nan 8.310 nan 0.000 0.466 196 A N 2.721 125.481 122.820 -0.099 0.000 1.892 196 A HA -0.185 4.104 4.320 -0.051 0.000 0.218 196 A C 2.104 179.707 177.584 0.032 0.000 1.188 196 A CA 1.482 53.484 52.037 -0.057 0.000 0.631 196 A CB -0.484 18.465 19.000 -0.086 0.000 0.822 196 A HN 0.238 nan 8.150 nan 0.000 0.447 197 K N -0.106 120.341 120.400 0.079 0.000 2.032 197 K HA -0.131 4.158 4.320 -0.051 0.000 0.209 197 K C 2.271 178.914 176.600 0.072 0.000 1.048 197 K CA 1.479 57.827 56.287 0.102 0.000 0.927 197 K CB -1.072 31.532 32.500 0.174 0.000 0.712 197 K HN 0.485 nan 8.250 nan 0.000 0.441 198 A N 1.433 124.297 122.820 0.073 0.000 1.917 198 A HA -0.161 4.128 4.320 -0.051 0.000 0.219 198 A C 2.427 180.048 177.584 0.061 0.000 1.182 198 A CA 2.393 54.468 52.037 0.063 0.000 0.633 198 A CB -0.648 18.394 19.000 0.069 0.000 0.819 198 A HN 0.341 nan 8.150 nan 0.000 0.448 199 A N -0.796 122.061 122.820 0.061 0.000 1.930 199 A HA 0.033 4.322 4.320 -0.051 0.000 0.217 199 A C 2.136 179.767 177.584 0.079 0.000 1.175 199 A CA 1.580 53.659 52.037 0.070 0.000 0.627 199 A CB -0.544 18.496 19.000 0.067 0.000 0.815 199 A HN 0.672 nan 8.150 nan 0.000 0.443 200 L N 0.101 121.367 121.223 0.073 0.000 2.017 200 L HA -0.155 4.154 4.340 -0.051 0.000 0.208 200 L C 2.242 179.157 176.870 0.074 0.000 1.073 200 L CA 2.367 57.254 54.840 0.078 0.000 0.745 200 L CB -0.491 41.597 42.059 0.048 0.000 0.894 200 L HN 0.503 nan 8.230 nan 0.000 0.432 201 E N -1.174 119.054 120.200 0.046 0.000 2.110 201 E HA -0.222 4.097 4.350 -0.051 0.000 0.193 201 E C 2.245 178.876 176.600 0.052 0.000 0.988 201 E CA 1.282 57.701 56.400 0.031 0.000 0.804 201 E CB -0.214 29.491 29.700 0.008 0.000 0.745 201 E HN 0.566 nan 8.360 nan 0.000 0.458 202 S N 0.908 116.644 115.700 0.060 0.000 2.368 202 S HA -0.164 4.275 4.470 -0.051 0.000 0.224 202 S C 1.512 176.159 174.600 0.079 0.000 1.029 202 S CA 1.465 59.703 58.200 0.063 0.000 0.988 202 S CB -0.147 63.090 63.200 0.062 0.000 0.838 202 S HN 0.141 nan 8.310 nan 0.000 0.462 203 D N 0.812 121.269 120.400 0.094 0.000 2.144 203 D HA -0.032 4.578 4.640 -0.051 0.000 0.200 203 D C 2.052 178.423 176.300 0.119 0.000 0.978 203 D CA 1.366 55.428 54.000 0.102 0.000 0.833 203 D CB -1.020 39.847 40.800 0.112 0.000 0.961 203 D HN 0.414 nan 8.370 nan 0.000 0.470 204 T N 1.194 115.843 114.554 0.159 0.000 2.665 204 T HA -0.171 4.148 4.350 -0.051 0.000 0.268 204 T C 2.015 176.784 174.700 0.115 0.000 1.035 204 T CA 1.193 63.402 62.100 0.182 0.000 1.151 204 T CB -0.005 68.946 68.868 0.138 0.000 0.862 204 T HN 0.190 nan 8.240 nan 0.000 0.438 205 R N 0.538 121.092 120.500 0.090 0.000 2.064 205 R HA -0.045 4.264 4.340 -0.051 0.000 0.228 205 R C 2.902 179.270 176.300 0.112 0.000 1.144 205 R CA 1.766 57.916 56.100 0.084 0.000 0.932 205 R CB -1.042 29.294 30.300 0.061 0.000 0.833 205 R HN 0.317 nan 8.270 nan 0.000 0.429 206 T N 2.071 116.690 114.554 0.108 0.000 2.685 206 T HA -0.173 4.147 4.350 -0.051 0.000 0.268 206 T C 1.885 176.678 174.700 0.154 0.000 1.034 206 T CA 1.356 63.544 62.100 0.146 0.000 1.149 206 T CB -0.252 68.684 68.868 0.115 0.000 0.860 206 T HN 0.136 nan 8.240 nan 0.000 0.449 207 L N 0.369 121.637 121.223 0.076 0.000 2.291 207 L HA 0.078 4.387 4.340 -0.051 0.000 0.214 207 L C 2.881 179.760 176.870 0.016 0.000 1.120 207 L CA 0.612 55.453 54.840 0.003 0.000 0.799 207 L CB -0.500 41.503 42.059 -0.093 0.000 0.925 207 L HN 0.259 nan 8.230 nan 0.000 0.446 208 A N -0.344 122.520 122.820 0.074 0.000 1.968 208 A HA -0.233 4.057 4.320 -0.051 0.000 0.217 208 A C 2.127 179.788 177.584 0.127 0.000 1.169 208 A CA 0.979 53.065 52.037 0.081 0.000 0.638 208 A CB -0.718 18.339 19.000 0.095 0.000 0.812 208 A HN 0.705 nan 8.150 nan 0.000 0.446 209 W N 0.809 122.101 121.300 -0.014 0.000 2.407 209 W HA -0.094 4.567 4.660 0.001 0.000 0.305 209 W C 1.626 178.124 176.519 -0.036 0.000 1.196 209 W CA 1.480 58.812 57.345 -0.021 0.000 1.311 209 W CB -0.154 29.296 29.460 -0.017 0.000 1.135 209 W HN 0.472 nan 8.180 nan 0.000 0.514 210 E N 0.727 120.767 120.200 -0.266 0.000 2.031 210 E HA -0.180 4.139 4.350 -0.051 0.000 0.193 210 E C 2.425 178.792 176.600 -0.388 0.000 0.994 210 E CA 1.504 57.643 56.400 -0.435 0.000 0.800 210 E CB -0.480 29.109 29.700 -0.186 0.000 0.752 210 E HN 0.258 nan 8.360 nan 0.000 0.447 211 A N 1.139 123.848 122.820 -0.184 0.000 1.968 211 A HA -0.027 4.262 4.320 -0.051 0.000 0.217 211 A C 2.386 179.909 177.584 -0.103 0.000 1.169 211 A CA 1.389 53.392 52.037 -0.057 0.000 0.638 211 A CB -0.890 18.144 19.000 0.056 0.000 0.812 211 A HN 0.345 nan 8.150 nan 0.000 0.446 212 G N -0.914 107.804 108.800 -0.137 0.000 2.440 212 G HA2 -0.240 3.689 3.960 -0.051 0.000 0.218 212 G HA3 -0.240 3.689 3.960 -0.051 0.000 0.218 212 G C 1.610 176.388 174.900 -0.203 0.000 1.154 212 G CA 1.076 46.108 45.100 -0.112 0.000 0.767 212 G HN 0.494 nan 8.290 nan 0.000 0.552 213 Q N -0.262 119.295 119.800 -0.404 0.000 2.165 213 Q HA 0.089 4.398 4.340 -0.051 0.000 0.197 213 Q C 2.352 178.123 176.000 -0.381 0.000 0.952 213 Q CA 0.975 56.504 55.803 -0.456 0.000 0.848 213 Q CB -0.117 28.138 28.738 -0.805 0.000 0.931 213 Q HN 0.535 nan 8.270 nan 0.000 0.470 214 K N -0.779 119.325 120.400 -0.493 0.000 2.262 214 K HA -0.022 4.267 4.320 -0.051 0.000 0.200 214 K C 0.824 177.059 176.600 -0.610 0.000 1.049 214 K CA 0.719 56.619 56.287 -0.645 0.000 0.979 214 K CB 0.375 32.293 32.500 -0.971 0.000 0.773 214 K HN 0.155 nan 8.250 nan 0.000 0.474 215 Y N -1.728 118.492 120.300 -0.133 0.000 2.437 215 Y HA 0.219 4.740 4.550 -0.049 0.000 0.266 215 Y C 0.753 176.604 175.900 -0.082 0.000 1.077 215 Y CA -0.212 57.829 58.100 -0.098 0.000 1.235 215 Y CB 1.727 40.130 38.460 -0.095 0.000 1.303 215 Y HN 0.133 nan 8.280 nan 0.000 0.536 216 G N 1.963 110.783 108.800 0.033 0.000 2.298 216 G HA2 -0.225 3.705 3.960 -0.051 0.000 0.287 216 G HA3 -0.225 3.705 3.960 -0.051 0.000 0.287 216 G C -0.717 174.198 174.900 0.025 0.000 1.075 216 G CA 0.256 45.361 45.100 0.008 0.000 0.960 216 G HN 0.125 nan 8.290 nan 0.000 0.502 217 V N 0.554 120.489 119.914 0.035 0.000 2.540 217 V HA 0.520 4.609 4.120 -0.051 0.000 0.302 217 V C 0.762 176.860 176.094 0.007 0.000 1.035 217 V CA -1.049 61.265 62.300 0.024 0.000 0.873 217 V CB 1.694 33.539 31.823 0.036 0.000 0.992 217 V HN 0.492 nan 8.190 nan 0.000 0.428 218 R N 3.207 123.705 120.500 -0.004 0.000 2.340 218 R HA 0.628 4.937 4.340 -0.051 0.000 0.300 218 R C -1.137 175.168 176.300 0.008 0.000 1.069 218 R CA -0.394 55.703 56.100 -0.004 0.000 0.984 218 R CB 1.224 31.507 30.300 -0.028 0.000 1.003 218 R HN 0.481 nan 8.270 nan 0.000 0.459 219 V N 3.666 123.596 119.914 0.027 0.000 2.443 219 V HA 0.372 4.461 4.120 -0.051 0.000 0.293 219 V C -0.379 175.765 176.094 0.084 0.000 1.021 219 V CA -0.911 61.429 62.300 0.067 0.000 0.848 219 V CB 1.452 33.299 31.823 0.040 0.000 0.998 219 V HN 0.790 nan 8.190 nan 0.000 0.424 220 N N 2.048 120.807 118.700 0.097 0.000 2.571 220 N HA 0.880 5.590 4.740 -0.051 0.000 0.273 220 N C -0.872 174.651 175.510 0.021 0.000 1.340 220 N CA -0.433 52.642 53.050 0.041 0.000 0.789 220 N CB 2.782 41.261 38.487 -0.013 0.000 1.514 220 N HN 0.789 nan 8.380 nan 0.000 0.499 221 A N 0.593 123.387 122.820 -0.044 0.000 2.435 221 A HA 0.731 5.020 4.320 -0.051 0.000 0.304 221 A C -1.033 176.459 177.584 -0.153 0.000 1.064 221 A CA -0.510 51.460 52.037 -0.112 0.000 0.727 221 A CB 0.916 19.848 19.000 -0.114 0.000 1.284 221 A HN 0.563 nan 8.150 nan 0.000 0.415 222 I N 1.499 121.960 120.570 -0.183 0.000 2.330 222 I HA 0.281 4.420 4.170 -0.051 0.000 0.289 222 I C 0.525 176.497 176.117 -0.240 0.000 1.001 222 I CA -0.169 61.004 61.300 -0.213 0.000 1.193 222 I CB 1.924 39.798 38.000 -0.210 0.000 1.345 222 I HN 0.547 nan 8.210 nan 0.000 0.461 223 S N 5.595 121.103 115.700 -0.321 0.000 2.439 223 S HA 0.692 5.131 4.470 -0.051 0.000 0.282 223 S C -0.052 174.494 174.600 -0.091 0.000 1.170 223 S CA -0.528 57.524 58.200 -0.247 0.000 1.054 223 S CB 0.310 63.204 63.200 -0.510 0.000 0.956 223 S HN 0.645 nan 8.310 nan 0.000 0.490 224 A N 4.100 126.913 122.820 -0.011 0.000 2.311 224 A HA 0.856 5.146 4.320 -0.051 0.000 0.334 224 A C 0.750 178.453 177.584 0.198 0.000 1.139 224 A CA -0.370 51.672 52.037 0.009 0.000 0.830 224 A CB 0.654 19.525 19.000 -0.216 0.000 1.234 224 A HN 0.917 nan 8.150 nan 0.000 0.483 225 G N -0.250 108.657 108.800 0.179 0.000 2.516 225 G HA2 0.536 4.465 3.960 -0.051 0.000 0.276 225 G HA3 0.536 4.465 3.960 -0.051 0.000 0.276 225 G C -2.590 172.390 174.900 0.133 0.000 1.390 225 G CA -1.019 44.214 45.100 0.221 0.000 1.050 225 G HN 0.596 nan 8.290 nan 0.000 0.519 226 P HA 0.396 nan 4.420 nan 0.000 0.294 226 P C -0.047 177.263 177.300 0.016 0.000 1.294 226 P CA -0.606 62.473 63.100 -0.035 0.000 0.827 226 P CB 1.566 33.205 31.700 -0.103 0.000 0.992 243 F N 0.979 120.915 119.950 -0.022 0.000 2.065 243 F HA -0.340 4.156 4.527 -0.052 0.000 0.290 243 F C 1.845 177.665 175.800 0.034 0.000 1.079 243 F CA 2.686 60.724 58.000 0.064 0.000 1.261 243 F CB -0.283 38.750 39.000 0.055 0.000 0.968 243 F HN 0.686 nan 8.300 nan 0.000 0.496 244 I N 0.478 120.937 120.570 -0.185 0.000 2.094 244 I HA -0.348 3.792 4.170 -0.051 0.000 0.234 244 I C 1.921 177.897 176.117 -0.235 0.000 1.063 244 I CA 2.343 63.466 61.300 -0.295 0.000 1.328 244 I CB -0.579 37.329 38.000 -0.154 0.000 1.058 244 I HN 0.183 nan 8.210 nan 0.000 0.400 245 D N -0.280 119.981 120.400 -0.232 0.000 2.200 245 D HA -0.308 4.301 4.640 -0.051 0.000 0.192 245 D C 1.943 178.175 176.300 -0.114 0.000 1.008 245 D CA 2.264 56.131 54.000 -0.221 0.000 0.872 245 D CB -0.468 40.123 40.800 -0.347 0.000 0.923 245 D HN 0.542 nan 8.370 nan 0.000 0.447 246 Y N 0.538 120.814 120.300 -0.041 0.000 2.163 246 Y HA -0.141 4.378 4.550 -0.051 0.000 0.288 246 Y C 2.667 178.570 175.900 0.005 0.000 1.136 246 Y CA 0.414 58.514 58.100 -0.000 0.000 1.147 246 Y CB -0.255 38.218 38.460 0.022 0.000 0.987 246 Y HN -0.026 nan 8.280 nan 0.000 0.509 247 A N 0.768 123.599 122.820 0.017 0.000 1.908 247 A HA -0.208 4.081 4.320 -0.051 0.000 0.218 247 A C 2.155 179.784 177.584 0.075 0.000 1.181 247 A CA 1.847 53.858 52.037 -0.043 0.000 0.627 247 A CB -1.105 17.681 19.000 -0.356 0.000 0.818 247 A HN 0.503 nan 8.150 nan 0.000 0.445 248 I N -0.050 120.531 120.570 0.019 0.000 2.127 248 I HA -0.280 3.860 4.170 -0.051 0.000 0.241 248 I C 1.915 178.111 176.117 0.131 0.000 1.075 248 I CA 1.797 63.131 61.300 0.056 0.000 1.334 248 I CB -0.608 37.389 38.000 -0.006 0.000 1.040 248 I HN 0.327 nan 8.210 nan 0.000 0.405 249 D N -0.092 120.387 120.400 0.132 0.000 2.144 249 D HA -0.209 4.400 4.640 -0.051 0.000 0.200 249 D C 1.935 178.351 176.300 0.194 0.000 0.978 249 D CA 1.190 55.290 54.000 0.167 0.000 0.833 249 D CB -0.361 40.526 40.800 0.145 0.000 0.961 249 D HN 0.351 nan 8.370 nan 0.000 0.470 250 Y N 1.839 122.202 120.300 0.105 0.000 2.040 250 Y HA -0.324 4.195 4.550 -0.051 0.000 0.275 250 Y C 2.723 178.673 175.900 0.082 0.000 1.171 250 Y CA 2.279 60.428 58.100 0.080 0.000 1.123 250 Y CB -0.453 38.042 38.460 0.060 0.000 0.963 250 Y HN -0.116 nan 8.280 nan 0.000 0.493 251 S N -1.185 114.666 115.700 0.252 0.000 2.383 251 S HA -0.254 4.185 4.470 -0.051 0.000 0.227 251 S C 1.957 176.606 174.600 0.082 0.000 1.026 251 S CA 1.161 59.465 58.200 0.172 0.000 0.981 251 S CB -0.961 62.365 63.200 0.211 0.000 0.818 251 S HN 0.649 nan 8.310 nan 0.000 0.472 252 Y N 2.663 122.970 120.300 0.011 0.000 2.207 252 Y HA -0.066 4.453 4.550 -0.051 0.000 0.287 252 Y C 1.812 177.683 175.900 -0.049 0.000 1.156 252 Y CA 2.048 60.145 58.100 -0.006 0.000 1.182 252 Y CB -0.251 38.214 38.460 0.007 0.000 0.979 252 Y HN 0.364 nan 8.280 nan 0.000 0.521 253 N N -0.592 118.062 118.700 -0.076 0.000 2.280 253 N HA -0.010 4.700 4.740 -0.051 0.000 0.192 253 N C 0.239 175.601 175.510 -0.248 0.000 1.109 253 N CA 0.459 53.407 53.050 -0.170 0.000 0.855 253 N CB 0.171 38.600 38.487 -0.097 0.000 0.974 253 N HN 0.471 nan 8.380 nan 0.000 0.482 254 N N -0.157 118.374 118.700 -0.282 0.000 2.113 254 N HA 0.125 4.835 4.740 -0.051 0.000 0.223 254 N C -0.054 175.360 175.510 -0.160 0.000 1.310 254 N CA -0.069 52.810 53.050 -0.284 0.000 0.896 254 N CB 1.374 39.531 38.487 -0.549 0.000 1.097 254 N HN 0.017 nan 8.380 nan 0.000 0.507 255 A N 1.705 124.452 122.820 -0.122 0.000 2.351 255 A HA 0.416 4.705 4.320 -0.051 0.000 0.257 255 A C -1.242 176.290 177.584 -0.086 0.000 1.087 255 A CA -0.800 51.198 52.037 -0.065 0.000 0.798 255 A CB 0.299 19.283 19.000 -0.027 0.000 1.033 255 A HN -0.119 nan 8.150 nan 0.000 0.488 256 P HA -0.059 nan 4.420 nan 0.000 0.218 256 P C -0.311 176.953 177.300 -0.060 0.000 1.146 256 P CA 1.169 64.232 63.100 -0.061 0.000 0.813 256 P CB 0.009 31.684 31.700 -0.042 0.000 0.778 257 L N -0.572 120.619 121.223 -0.054 0.000 2.319 257 L HA 0.378 4.688 4.340 -0.051 0.000 0.281 257 L C 0.738 177.539 176.870 -0.116 0.000 1.005 257 L CA -0.912 53.894 54.840 -0.056 0.000 0.828 257 L CB 1.774 43.828 42.059 -0.008 0.000 1.227 257 L HN -0.285 nan 8.230 nan 0.000 0.415 258 R N 4.942 125.333 120.500 -0.181 0.000 4.113 258 R HA 0.134 4.444 4.340 -0.051 0.000 0.179 258 R C -0.279 175.887 176.300 -0.225 0.000 1.781 258 R CA -0.003 55.864 56.100 -0.388 0.000 1.402 258 R CB -0.238 29.844 30.300 -0.363 0.000 1.375 258 R HN 0.681 nan 8.270 nan 0.000 0.786 259 R N -0.252 120.222 120.500 -0.044 0.000 2.710 259 R HA 0.316 4.625 4.340 -0.051 0.000 0.270 259 R C -1.562 174.902 176.300 0.274 0.000 1.021 259 R CA -1.039 55.176 56.100 0.193 0.000 0.889 259 R CB 0.930 31.296 30.300 0.110 0.000 1.243 259 R HN 0.018 nan 8.270 nan 0.000 0.464 260 D N 1.471 122.032 120.400 0.267 0.000 2.341 260 D HA 0.143 4.752 4.640 -0.051 0.000 0.245 260 D C -0.489 175.914 176.300 0.172 0.000 1.106 260 D CA -0.297 53.825 54.000 0.203 0.000 0.905 260 D CB 1.490 42.371 40.800 0.135 0.000 1.202 260 D HN 0.365 nan 8.370 nan 0.000 0.426 261 L N 3.124 124.439 121.223 0.154 0.000 2.334 261 L HA 0.136 4.446 4.340 -0.051 0.000 0.286 261 L C -0.031 176.941 176.870 0.169 0.000 1.108 261 L CA -0.202 54.734 54.840 0.159 0.000 0.875 261 L CB -0.129 42.019 42.059 0.149 0.000 1.246 261 L HN 0.325 nan 8.230 nan 0.000 0.439 262 H N 1.536 120.671 119.070 0.108 0.000 2.679 262 H HA 0.115 4.640 4.556 -0.051 0.000 0.369 262 H C 1.422 176.842 175.328 0.154 0.000 1.178 262 H CA 0.853 56.967 56.048 0.111 0.000 1.419 262 H CB 1.264 31.086 29.762 0.101 0.000 1.458 262 H HN 0.788 nan 8.280 nan 0.000 0.605 263 S N 1.478 117.120 115.700 -0.097 0.000 2.419 263 S HA -0.164 4.275 4.470 -0.051 0.000 0.233 263 S C 1.344 176.139 174.600 0.325 0.000 1.016 263 S CA 1.361 59.657 58.200 0.161 0.000 0.974 263 S CB 0.003 63.201 63.200 -0.004 0.000 0.786 263 S HN 0.725 nan 8.310 nan 0.000 0.492 264 D N 2.047 122.796 120.400 0.581 0.000 2.219 264 D HA -0.039 4.570 4.640 -0.051 0.000 0.205 264 D C 1.402 177.803 176.300 0.169 0.000 0.970 264 D CA 1.017 55.264 54.000 0.412 0.000 0.851 264 D CB -0.433 40.613 40.800 0.410 0.000 0.943 264 D HN 0.454 nan 8.370 nan 0.000 0.488 265 D N 0.001 120.520 120.400 0.198 0.000 2.117 265 D HA -0.099 4.510 4.640 -0.051 0.000 0.197 265 D C 2.278 178.586 176.300 0.014 0.000 0.987 265 D CA 0.537 54.598 54.000 0.101 0.000 0.829 265 D CB -0.204 40.674 40.800 0.130 0.000 0.961 265 D HN 0.116 nan 8.370 nan 0.000 0.460 266 V N 1.050 120.972 119.914 0.014 0.000 2.283 266 V HA -0.082 4.008 4.120 -0.051 0.000 0.243 266 V C 2.602 178.602 176.094 -0.156 0.000 1.039 266 V CA 1.893 64.124 62.300 -0.115 0.000 1.016 266 V CB -1.104 30.538 31.823 -0.302 0.000 0.650 266 V HN 0.212 nan 8.190 nan 0.000 0.449 267 G N 0.488 109.191 108.800 -0.163 0.000 2.553 267 G HA2 -0.260 3.669 3.960 -0.051 0.000 0.218 267 G HA3 -0.260 3.669 3.960 -0.051 0.000 0.218 267 G C 1.683 176.204 174.900 -0.632 0.000 1.195 267 G CA 1.319 46.178 45.100 -0.403 0.000 0.779 267 G HN 0.594 nan 8.290 nan 0.000 0.577 268 G N 1.281 109.643 108.800 -0.729 0.000 2.649 268 G HA2 -0.126 3.804 3.960 -0.051 0.000 0.220 268 G HA3 -0.126 3.804 3.960 -0.051 0.000 0.220 268 G C 2.102 176.957 174.900 -0.075 0.000 1.189 268 G CA 2.163 47.104 45.100 -0.266 0.000 0.777 268 G HN 0.903 nan 8.290 nan 0.000 0.602 269 A N 0.757 123.541 122.820 -0.060 0.000 1.972 269 A HA 0.307 4.596 4.320 -0.051 0.000 0.219 269 A C 2.798 180.412 177.584 0.051 0.000 1.169 269 A CA 2.283 54.335 52.037 0.024 0.000 0.635 269 A CB -0.655 18.340 19.000 -0.008 0.000 0.810 269 A HN 0.986 nan 8.150 nan 0.000 0.446 270 A N -0.556 122.239 122.820 -0.040 0.000 1.969 270 A HA 0.032 4.322 4.320 -0.051 0.000 0.218 270 A C 2.062 179.641 177.584 -0.007 0.000 1.169 270 A CA 1.521 53.533 52.037 -0.041 0.000 0.635 270 A CB -0.532 18.421 19.000 -0.078 0.000 0.810 270 A HN 0.633 nan 8.150 nan 0.000 0.445 271 L N -1.023 120.212 121.223 0.020 0.000 2.042 271 L HA -0.144 4.165 4.340 -0.051 0.000 0.210 271 L C 2.199 179.124 176.870 0.091 0.000 1.076 271 L CA 2.451 57.331 54.840 0.067 0.000 0.749 271 L CB -0.736 41.399 42.059 0.126 0.000 0.893 271 L HN 0.508 nan 8.230 nan 0.000 0.432 272 F N -0.552 119.393 119.950 -0.008 0.000 2.084 272 F HA -0.201 4.295 4.527 -0.052 0.000 0.296 272 F C 2.077 177.872 175.800 -0.008 0.000 1.111 272 F CA 1.671 59.668 58.000 -0.005 0.000 1.224 272 F CB -0.276 38.720 39.000 -0.007 0.000 0.991 272 F HN -0.001 nan 8.300 nan 0.000 0.471 273 L N 0.374 121.376 121.223 -0.369 0.000 2.263 273 L HA -0.211 4.099 4.340 -0.051 0.000 0.216 273 L C 1.581 178.263 176.870 -0.314 0.000 1.111 273 L CA 1.025 55.588 54.840 -0.462 0.000 0.773 273 L CB -0.488 41.467 42.059 -0.173 0.000 0.906 273 L HN 0.335 nan 8.230 nan 0.000 0.439 274 L N -1.474 119.636 121.223 -0.189 0.000 2.769 274 L HA 0.149 4.458 4.340 -0.051 0.000 0.240 274 L C 0.918 177.732 176.870 -0.094 0.000 1.163 274 L CA -0.335 54.439 54.840 -0.110 0.000 0.962 274 L CB 0.207 42.236 42.059 -0.050 0.000 1.258 274 L HN 0.146 nan 8.230 nan 0.000 0.513 275 S N -1.739 113.882 115.700 -0.131 0.000 2.681 275 S HA 0.502 4.941 4.470 -0.051 0.000 0.299 275 S C -2.144 172.396 174.600 -0.100 0.000 1.113 275 S CA -1.316 56.841 58.200 -0.072 0.000 1.013 275 S CB 1.408 64.610 63.200 0.003 0.000 1.076 275 S HN -0.181 nan 8.310 nan 0.000 0.534 276 P HA 0.183 nan 4.420 nan 0.000 0.242 276 P C 0.958 178.245 177.300 -0.021 0.000 1.197 276 P CA 0.281 63.351 63.100 -0.050 0.000 0.765 276 P CB -0.126 31.549 31.700 -0.041 0.000 0.936 277 L N -0.982 120.253 121.223 0.020 0.000 2.275 277 L HA -0.055 4.255 4.340 -0.051 0.000 0.215 277 L C 1.646 178.579 176.870 0.105 0.000 1.119 277 L CA 0.953 55.872 54.840 0.133 0.000 0.790 277 L CB -0.577 41.674 42.059 0.320 0.000 0.919 277 L HN -0.026 nan 8.230 nan 0.000 0.443 278 A N 0.202 122.897 122.820 -0.209 0.000 2.842 278 A HA 0.139 4.429 4.320 -0.051 0.000 0.298 278 A C 1.743 179.231 177.584 -0.161 0.000 1.293 278 A CA -0.507 51.322 52.037 -0.346 0.000 0.959 278 A CB -0.475 17.955 19.000 -0.950 0.000 1.119 278 A HN 0.417 nan 8.150 nan 0.000 0.564 279 R N -1.320 119.140 120.500 -0.067 0.000 2.285 279 R HA 0.114 4.424 4.340 -0.051 0.000 0.213 279 R C 0.977 177.265 176.300 -0.020 0.000 1.068 279 R CA 1.445 57.520 56.100 -0.043 0.000 1.004 279 R CB -0.083 30.204 30.300 -0.021 0.000 0.873 279 R HN 0.319 nan 8.270 nan 0.000 0.467 280 A N 0.835 123.652 122.820 -0.005 0.000 2.470 280 A HA 0.318 4.607 4.320 -0.051 0.000 0.251 280 A C -0.021 177.573 177.584 0.016 0.000 1.245 280 A CA -0.403 51.642 52.037 0.015 0.000 0.932 280 A CB 0.868 19.887 19.000 0.031 0.000 1.037 280 A HN 0.088 nan 8.150 nan 0.000 0.522 281 V N 0.959 120.867 119.914 -0.011 0.000 2.333 281 V HA 0.601 4.691 4.120 -0.051 0.000 0.274 281 V C -0.034 176.049 176.094 -0.019 0.000 1.028 281 V CA -0.047 62.247 62.300 -0.009 0.000 0.851 281 V CB 0.754 32.555 31.823 -0.036 0.000 1.000 281 V HN 0.289 nan 8.190 nan 0.000 0.456 282 S N 2.918 118.625 115.700 0.012 0.000 2.537 282 S HA 0.669 5.108 4.470 -0.051 0.000 0.270 282 S C 0.586 175.210 174.600 0.040 0.000 1.142 282 S CA 0.415 58.628 58.200 0.023 0.000 0.870 282 S CB 1.706 64.926 63.200 0.034 0.000 1.112 282 S HN 1.648 nan 8.310 nan 0.000 0.466 283 G N 1.317 110.144 108.800 0.046 0.000 2.162 283 G HA2 -0.209 3.720 3.960 -0.051 0.000 0.260 283 G HA3 -0.209 3.720 3.960 -0.051 0.000 0.260 283 G C 0.165 175.083 174.900 0.030 0.000 0.976 283 G CA 0.309 45.441 45.100 0.052 0.000 0.655 283 G HN 0.965 nan 8.290 nan 0.000 0.533 284 V N 0.553 120.476 119.914 0.016 0.000 2.953 284 V HA 0.604 4.693 4.120 -0.051 0.000 0.304 284 V C 0.807 176.874 176.094 -0.046 0.000 1.073 284 V CA 0.629 62.927 62.300 -0.003 0.000 1.064 284 V CB 1.725 33.553 31.823 0.009 0.000 1.047 284 V HN 0.270 nan 8.190 nan 0.000 0.478 285 T N 4.893 119.394 114.554 -0.090 0.000 2.864 285 T HA 0.386 4.705 4.350 -0.051 0.000 0.310 285 T C -0.694 173.829 174.700 -0.296 0.000 1.040 285 T CA -0.206 61.765 62.100 -0.214 0.000 0.977 285 T CB 0.742 69.445 68.868 -0.276 0.000 0.976 285 T HN 0.395 nan 8.240 nan 0.000 0.459 286 L N 5.044 126.111 121.223 -0.260 0.000 2.260 286 L HA 0.476 4.786 4.340 -0.051 0.000 0.289 286 L C -1.080 175.602 176.870 -0.312 0.000 1.057 286 L CA -0.567 54.155 54.840 -0.197 0.000 0.811 286 L CB -0.106 41.914 42.059 -0.066 0.000 1.184 286 L HN 0.522 nan 8.230 nan 0.000 0.429 287 Y N 4.690 124.858 120.300 -0.220 0.000 2.480 287 Y HA 0.317 4.835 4.550 -0.052 0.000 0.341 287 Y C 0.320 176.107 175.900 -0.187 0.000 1.031 287 Y CA -0.075 57.849 58.100 -0.294 0.000 1.295 287 Y CB 0.734 38.775 38.460 -0.698 0.000 1.162 287 Y HN 0.306 nan 8.280 nan 0.000 0.523 288 V N 4.583 124.505 119.914 0.014 0.000 2.235 288 V HA 0.210 4.300 4.120 -0.051 0.000 0.266 288 V C -0.510 175.625 176.094 0.068 0.000 1.055 288 V CA -0.527 61.782 62.300 0.015 0.000 0.844 288 V CB 0.435 32.232 31.823 -0.044 0.000 1.097 288 V HN 0.869 nan 8.190 nan 0.000 0.453 289 D N 1.651 122.120 120.400 0.114 0.000 2.881 289 D HA 0.064 4.673 4.640 -0.051 0.000 0.325 289 D C 0.487 176.874 176.300 0.145 0.000 1.621 289 D CA -0.490 53.601 54.000 0.152 0.000 0.785 289 D CB -0.408 40.517 40.800 0.209 0.000 1.233 289 D HN 0.215 nan 8.370 nan 0.000 0.447 290 N N 0.845 119.615 118.700 0.116 0.000 2.690 290 N HA -0.198 4.511 4.740 -0.051 0.000 0.249 290 N C 1.243 176.808 175.510 0.092 0.000 1.125 290 N CA 1.991 55.096 53.050 0.092 0.000 0.794 290 N CB -1.315 37.220 38.487 0.081 0.000 1.152 290 N HN 0.890 nan 8.380 nan 0.000 0.571 291 G N -1.344 107.553 108.800 0.162 0.000 2.144 291 G HA2 -0.316 3.614 3.960 -0.051 0.000 0.218 291 G HA3 -0.316 3.614 3.960 -0.051 0.000 0.218 291 G C 0.741 175.699 174.900 0.097 0.000 0.988 291 G CA 0.401 45.621 45.100 0.200 0.000 0.659 291 G HN 0.369 nan 8.290 nan 0.000 0.522 292 L N 1.282 122.577 121.223 0.120 0.000 2.079 292 L HA 0.036 4.346 4.340 -0.051 0.000 0.210 292 L C 2.666 179.493 176.870 -0.072 0.000 1.081 292 L CA 3.170 58.033 54.840 0.038 0.000 0.752 292 L CB -0.791 41.334 42.059 0.111 0.000 0.896 292 L HN 0.704 nan 8.230 nan 0.000 0.433 293 H N -1.296 117.640 119.070 -0.223 0.000 2.466 293 H HA 0.031 4.556 4.556 -0.052 0.000 0.297 293 H C 1.136 176.281 175.328 -0.306 0.000 1.113 293 H CA 0.726 56.501 56.048 -0.456 0.000 1.273 293 H CB -0.628 28.474 29.762 -1.099 0.000 1.371 293 H HN 0.430 nan 8.280 nan 0.000 0.528 297 Q N -0.185 119.610 119.800 -0.009 0.000 2.774 297 Q HA 0.522 4.831 4.340 -0.051 0.000 0.232 297 Q C -1.157 174.846 176.000 0.007 0.000 0.985 297 Q CA -0.433 55.373 55.803 0.006 0.000 1.058 297 Q CB 1.014 29.747 28.738 -0.010 0.000 1.789 297 Q HN 0.782 nan 8.270 nan 0.000 0.487 298 A N 2.221 125.063 122.820 0.037 0.000 2.401 298 A HA 0.450 4.739 4.320 -0.051 0.000 0.259 298 A C 0.993 178.546 177.584 -0.052 0.000 1.103 298 A CA 0.243 52.270 52.037 -0.016 0.000 0.789 298 A CB 0.499 19.527 19.000 0.047 0.000 1.035 298 A HN 1.042 nan 8.150 nan 0.000 0.491 299 V N -0.161 119.694 119.914 -0.098 0.000 3.052 299 V HA 0.010 4.099 4.120 -0.051 0.000 0.254 299 V C 1.073 177.123 176.094 -0.073 0.000 1.100 299 V CA 1.721 63.975 62.300 -0.078 0.000 1.112 299 V CB -0.452 31.321 31.823 -0.084 0.000 0.738 299 V HN 0.837 nan 8.190 nan 0.000 0.469 300 D N 0.861 121.202 120.400 -0.098 0.000 2.336 300 D HA 0.092 4.701 4.640 -0.051 0.000 0.228 300 D C 0.961 177.240 176.300 -0.034 0.000 1.120 300 D CA 0.386 54.343 54.000 -0.070 0.000 0.839 300 D CB -0.037 40.709 40.800 -0.091 0.000 0.932 300 D HN 0.451 nan 8.370 nan 0.000 0.509 301 S N 0.312 116.000 115.700 -0.019 0.000 2.558 301 S HA -0.006 4.433 4.470 -0.051 0.000 0.291 301 S C 1.263 175.865 174.600 0.003 0.000 1.306 301 S CA -0.356 57.849 58.200 0.008 0.000 1.056 301 S CB 0.675 63.884 63.200 0.014 0.000 0.836 301 S HN 0.239 nan 8.310 nan 0.000 0.504 302 R N 2.071 122.576 120.500 0.008 0.000 2.303 302 R HA -0.026 4.284 4.340 -0.051 0.000 0.225 302 R C 0.653 176.955 176.300 0.002 0.000 1.114 302 R CA 0.818 56.921 56.100 0.004 0.000 1.007 302 R CB -0.080 30.222 30.300 0.004 0.000 0.861 302 R HN 0.545 nan 8.270 nan 0.000 0.471 306 P HA 0.000 nan 4.420 nan 0.000 0.216 306 P CA 0.000 63.092 63.100 -0.014 0.000 0.800 306 P CB 0.000 31.695 31.700 -0.009 0.000 0.726