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 1n8s_1_A DATA FIRST_RESID 1 DATA SEQUENCE KEVcYERLGc FSDDSPWSGI TERPLHILPS PKDVNTRFLL YTNENPNNFQ DATA SEQUENCE EVAADSSSIS GSNFKTNRKT RFIIHGFIDK GEENWLANVc KNLFKVESVN DATA SEQUENCE cICVDWKGGS RTGYTQASQN IRIVGAEVAY FVEFLQSAFG YSPSNVHVIG DATA SEQUENCE HSLGAHAAGE AGRRTNGTIG RITGLDPAEP CFQGTPELVR LDPSDAKFVD DATA SEQUENCE VIHTDGAPIV PNLGFGMSQV VGHLDFFPNG GVEMPGcKKN ILSQIVDIDG DATA SEQUENCE IWEGTRDFAA cNHLRSYKYY TDSIVNPDGF AGFPcASYNV FTANKcFPcP DATA SEQUENCE SGGcPQMGHY ADRYPGKTND VGQKFYLDTG DASNFARWRY KVSVTLSGKK DATA SEQUENCE VTGHILVSLF GNKGNSKQYE IFKGTLKPDS THSNEFDSDV DVGDLQMVKF DATA SEQUENCE IWYNXNVINP TLPRVGASKI IVETNVGKQF NFcSPETVRE EVLLTLTPc 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.589 176.600 -0.019 0.000 0.988 1 K CA 0.000 56.270 56.287 -0.028 0.000 0.838 1 K CB 0.000 32.479 32.500 -0.035 0.000 1.064 2 E N -0.337 119.842 120.200 -0.034 0.000 2.454 2 E HA 0.692 5.042 4.350 0.000 0.000 0.279 2 E C -1.848 174.709 176.600 -0.070 0.000 1.029 2 E CA -0.934 55.437 56.400 -0.049 0.000 0.831 2 E CB 2.446 32.107 29.700 -0.065 0.000 1.405 2 E HN 0.134 nan 8.360 nan 0.000 0.463 3 V N 0.689 120.543 119.914 -0.100 0.000 2.950 3 V HA 0.422 4.542 4.120 0.000 0.000 0.295 3 V C -1.309 174.613 176.094 -0.287 0.000 1.297 3 V CA -0.659 61.514 62.300 -0.211 0.000 0.962 3 V CB 1.719 33.451 31.823 -0.152 0.000 1.081 3 V HN 0.951 nan 8.190 nan 0.000 0.432 4 c N 4.203 122.547 118.600 -0.426 0.000 2.667 4 c HA 0.907 5.477 4.570 0.000 0.000 0.323 4 c C -1.180 172.618 174.090 -0.487 0.000 1.214 4 c CA -0.957 55.191 56.329 -0.302 0.000 1.721 4 c CB 1.751 44.154 42.510 -0.179 0.000 2.275 4 c HN 0.789 nan 8.230 nan 0.000 0.491 5 Y N -0.264 120.071 120.300 0.057 0.000 2.581 5 Y HA 0.409 4.959 4.550 0.000 0.000 0.345 5 Y C 0.015 175.911 175.900 -0.006 0.000 1.036 5 Y CA -0.881 57.243 58.100 0.040 0.000 1.042 5 Y CB 0.881 39.395 38.460 0.090 0.000 1.289 5 Y HN 0.681 nan 8.280 nan 0.000 0.471 6 E N 1.916 122.222 120.200 0.178 0.000 2.415 6 E HA 0.199 4.549 4.350 0.000 0.000 0.260 6 E C 0.203 176.788 176.600 -0.024 0.000 1.016 6 E CA 0.750 57.176 56.400 0.044 0.000 0.924 6 E CB 0.261 29.980 29.700 0.031 0.000 0.961 6 E HN 0.678 nan 8.360 nan 0.000 0.459 7 R N 1.565 122.001 120.500 -0.106 0.000 1.633 7 R HA -0.280 4.060 4.340 0.000 0.000 0.095 7 R C 1.507 177.635 176.300 -0.286 0.000 0.926 7 R CA 1.865 57.787 56.100 -0.297 0.000 1.938 7 R CB -1.466 28.539 30.300 -0.491 0.000 0.482 7 R HN 0.606 nan 8.270 nan 0.000 0.704 8 L N 0.586 121.744 121.223 -0.107 0.000 2.395 8 L HA 0.151 4.492 4.340 0.000 0.000 0.218 8 L C 1.457 178.345 176.870 0.030 0.000 1.130 8 L CA 0.984 55.844 54.840 0.034 0.000 0.826 8 L CB -0.329 41.860 42.059 0.216 0.000 0.941 8 L HN 0.734 nan 8.230 nan 0.000 0.451 9 G N -0.941 107.852 108.800 -0.012 0.000 2.451 9 G HA2 -0.198 3.762 3.960 0.000 0.000 0.208 9 G HA3 -0.198 3.762 3.960 0.000 0.000 0.208 9 G C -0.799 173.952 174.900 -0.248 0.000 1.248 9 G CA -0.476 44.515 45.100 -0.181 0.000 0.989 9 G HN 0.093 nan 8.290 nan 0.000 0.559 10 c N -0.468 117.829 118.600 -0.505 0.000 2.456 10 c HA 0.781 5.351 4.570 0.000 0.000 0.325 10 c C -0.519 173.066 174.090 -0.842 0.000 1.217 10 c CA -0.377 55.690 56.329 -0.437 0.000 1.687 10 c CB 0.437 42.788 42.510 -0.266 0.000 2.270 10 c HN 0.507 nan 8.230 nan 0.000 0.499 11 F N 1.959 121.831 119.950 -0.129 0.000 2.430 11 F HA 0.359 4.886 4.527 0.000 0.000 0.362 11 F C 1.006 176.676 175.800 -0.216 0.000 1.103 11 F CA -0.099 57.774 58.000 -0.212 0.000 1.045 11 F CB 1.112 40.023 39.000 -0.148 0.000 1.276 11 F HN 0.688 nan 8.300 nan 0.000 0.444 12 S N 1.390 116.984 115.700 -0.176 0.000 3.004 12 S HA -0.142 4.328 4.470 0.000 0.000 0.258 12 S C 0.760 175.333 174.600 -0.044 0.000 1.450 12 S CA 1.432 59.569 58.200 -0.106 0.000 1.028 12 S CB 0.246 63.394 63.200 -0.086 0.000 0.901 12 S HN 0.858 nan 8.310 nan 0.000 0.532 13 D N -1.435 119.008 120.400 0.071 0.000 2.601 13 D HA 0.210 4.850 4.640 0.000 0.000 0.350 13 D C -1.159 175.307 176.300 0.276 0.000 1.386 13 D CA -0.275 53.822 54.000 0.163 0.000 0.929 13 D CB -0.153 40.719 40.800 0.121 0.000 1.456 13 D HN 0.350 nan 8.370 nan 0.000 0.430 14 D N 0.082 120.650 120.400 0.280 0.000 2.371 14 D HA 0.239 4.879 4.640 0.000 0.000 0.242 14 D C 0.048 176.493 176.300 0.242 0.000 1.218 14 D CA 0.174 54.326 54.000 0.253 0.000 0.945 14 D CB 0.888 41.820 40.800 0.221 0.000 1.137 14 D HN -0.135 nan 8.370 nan 0.000 0.464 15 S N 0.478 116.257 115.700 0.132 0.000 2.549 15 S HA 0.175 4.646 4.470 0.000 0.000 0.279 15 S C -1.554 173.028 174.600 -0.030 0.000 1.321 15 S CA -0.903 57.313 58.200 0.025 0.000 1.054 15 S CB 1.061 64.267 63.200 0.010 0.000 0.899 15 S HN 0.331 nan 8.310 nan 0.000 0.497 16 P HA 0.133 nan 4.420 nan 0.000 0.228 16 P C 0.626 177.757 177.300 -0.282 0.000 1.166 16 P CA 0.261 63.185 63.100 -0.294 0.000 0.812 16 P CB 0.091 31.545 31.700 -0.409 0.000 0.857 17 W N 0.313 121.589 121.300 -0.040 0.000 2.276 17 W HA -0.135 4.525 4.660 0.000 0.000 0.307 17 W C 1.146 177.603 176.519 -0.103 0.000 1.240 17 W CA 1.102 58.416 57.345 -0.052 0.000 1.249 17 W CB -0.796 28.663 29.460 -0.000 0.000 1.140 17 W HN -0.032 nan 8.180 nan 0.000 0.519 18 S N -2.917 112.843 115.700 0.100 0.000 2.596 18 S HA 0.536 5.006 4.470 0.000 0.000 0.270 18 S C 0.380 174.840 174.600 -0.234 0.000 1.155 18 S CA -0.059 58.067 58.200 -0.123 0.000 0.827 18 S CB 1.189 64.338 63.200 -0.085 0.000 1.130 18 S HN 0.499 nan 8.310 nan 0.000 0.467 19 G N 2.320 110.808 108.800 -0.521 0.000 4.165 19 G HA2 -0.227 3.733 3.960 0.000 0.000 0.211 19 G HA3 -0.227 3.733 3.960 0.000 0.000 0.211 19 G C 0.412 175.222 174.900 -0.149 0.000 1.469 19 G CA -0.073 44.853 45.100 -0.290 0.000 0.964 19 G HN 1.780 nan 8.290 nan 0.000 0.613 20 I N 0.948 121.449 120.570 -0.115 0.000 3.160 20 I HA 0.209 4.379 4.170 0.000 0.000 0.311 20 I C 1.659 177.712 176.117 -0.107 0.000 1.218 20 I CA 1.125 62.364 61.300 -0.101 0.000 1.440 20 I CB -0.080 37.851 38.000 -0.116 0.000 1.310 20 I HN 0.323 nan 8.210 nan 0.000 0.575 21 T N 2.607 117.112 114.554 -0.083 0.000 2.822 21 T HA -0.160 4.190 4.350 0.000 0.000 0.270 21 T C 1.331 175.978 174.700 -0.089 0.000 1.064 21 T CA 2.159 64.214 62.100 -0.075 0.000 1.131 21 T CB -0.392 68.442 68.868 -0.057 0.000 0.858 21 T HN 0.756 nan 8.240 nan 0.000 0.483 22 E N 1.077 121.212 120.200 -0.108 0.000 2.170 22 E HA 0.017 4.368 4.350 0.000 0.000 0.191 22 E C 0.991 177.501 176.600 -0.150 0.000 0.981 22 E CA 0.588 56.915 56.400 -0.122 0.000 0.830 22 E CB 0.083 29.701 29.700 -0.136 0.000 0.775 22 E HN 0.570 nan 8.360 nan 0.000 0.470 23 R N 0.237 120.633 120.500 -0.173 0.000 2.547 23 R HA 0.265 4.605 4.340 0.000 0.000 0.280 23 R C -2.495 173.695 176.300 -0.184 0.000 1.630 23 R CA -1.330 54.657 56.100 -0.189 0.000 1.470 23 R CB 1.045 31.198 30.300 -0.246 0.000 1.178 23 R HN -0.012 nan 8.270 nan 0.000 0.591 24 P HA -0.065 nan 4.420 nan 0.000 0.212 24 P C 0.452 177.593 177.300 -0.265 0.000 1.171 24 P CA 0.243 63.238 63.100 -0.176 0.000 0.892 24 P CB 0.368 32.010 31.700 -0.098 0.000 0.769 25 L N 1.781 122.916 121.223 -0.145 0.000 2.720 25 L HA -0.118 4.222 4.340 0.000 0.000 0.289 25 L C 0.946 177.733 176.870 -0.138 0.000 1.232 25 L CA 0.727 55.517 54.840 -0.084 0.000 0.915 25 L CB -0.594 41.445 42.059 -0.033 0.000 1.184 25 L HN 0.256 nan 8.230 nan 0.000 0.491 26 H N 5.726 124.798 119.070 0.003 0.000 2.846 26 H HA 0.399 4.955 4.556 0.000 0.000 0.278 26 H C 0.086 175.418 175.328 0.008 0.000 1.117 26 H CA -0.168 55.887 56.048 0.012 0.000 1.406 26 H CB 0.850 30.621 29.762 0.014 0.000 1.445 26 H HN 0.428 nan 8.280 nan 0.000 0.469 27 I N 4.003 124.620 120.570 0.079 0.000 2.693 27 I HA 0.241 4.411 4.170 0.000 0.000 0.303 27 I C -0.393 175.752 176.117 0.046 0.000 1.025 27 I CA -0.924 60.405 61.300 0.048 0.000 1.086 27 I CB 2.254 40.259 38.000 0.008 0.000 1.268 27 I HN 0.221 nan 8.210 nan 0.000 0.440 28 L N 5.344 126.588 121.223 0.035 0.000 2.279 28 L HA 0.589 4.929 4.340 0.000 0.000 0.262 28 L C -2.061 174.808 176.870 -0.002 0.000 1.019 28 L CA -1.240 53.615 54.840 0.025 0.000 0.823 28 L CB 1.437 43.522 42.059 0.044 0.000 1.358 28 L HN 0.337 nan 8.230 nan 0.000 0.432 29 P HA 0.093 nan 4.420 nan 0.000 0.313 29 P C -0.552 176.701 177.300 -0.079 0.000 1.419 29 P CA -0.091 62.938 63.100 -0.119 0.000 0.842 29 P CB 0.101 31.612 31.700 -0.315 0.000 2.041 30 S N -1.935 113.598 115.700 -0.278 0.000 2.690 30 S HA 0.398 4.868 4.470 0.000 0.000 0.291 30 S C -1.895 172.352 174.600 -0.587 0.000 1.138 30 S CA -1.366 56.346 58.200 -0.815 0.000 1.013 30 S CB 0.974 63.979 63.200 -0.326 0.000 1.053 30 S HN 0.096 nan 8.310 nan 0.000 0.539 31 P HA -0.105 nan 4.420 nan 0.000 0.216 31 P C 0.754 177.940 177.300 -0.191 0.000 1.153 31 P CA 1.499 64.391 63.100 -0.347 0.000 0.858 31 P CB -0.045 31.486 31.700 -0.281 0.000 0.789 32 K N -0.965 119.354 120.400 -0.135 0.000 2.366 32 K HA -0.043 4.277 4.320 0.000 0.000 0.198 32 K C 1.510 178.078 176.600 -0.055 0.000 1.044 32 K CA 0.746 56.994 56.287 -0.065 0.000 0.973 32 K CB -0.227 32.254 32.500 -0.033 0.000 0.767 32 K HN 0.159 nan 8.250 nan 0.000 0.475 33 D N 0.428 120.781 120.400 -0.079 0.000 2.162 33 D HA -0.070 4.571 4.640 0.000 0.000 0.205 33 D C 1.998 178.277 176.300 -0.035 0.000 0.964 33 D CA 0.764 54.735 54.000 -0.048 0.000 0.847 33 D CB 0.082 40.854 40.800 -0.047 0.000 0.988 33 D HN -0.112 nan 8.370 nan 0.000 0.480 34 V N 1.147 121.025 119.914 -0.061 0.000 2.237 34 V HA -0.203 3.917 4.120 0.000 0.000 0.245 34 V C 1.070 177.187 176.094 0.037 0.000 1.046 34 V CA 1.553 63.855 62.300 0.003 0.000 1.007 34 V CB -0.588 31.193 31.823 -0.071 0.000 0.638 34 V HN 0.462 nan 8.190 nan 0.000 0.445 35 N N 0.066 118.757 118.700 -0.015 0.000 2.814 35 N HA -0.157 4.583 4.740 0.000 0.000 0.247 35 N C -0.191 175.314 175.510 -0.008 0.000 1.089 35 N CA 0.298 53.342 53.050 -0.009 0.000 0.682 35 N CB -0.811 37.675 38.487 -0.003 0.000 0.970 35 N HN 0.526 nan 8.380 nan 0.000 0.554 36 T N 2.031 116.562 114.554 -0.038 0.000 2.708 36 T HA -0.027 4.324 4.350 0.000 0.000 0.271 36 T C 0.634 175.228 174.700 -0.176 0.000 0.985 36 T CA 0.387 62.399 62.100 -0.147 0.000 1.229 36 T CB 0.043 68.784 68.868 -0.212 0.000 0.934 36 T HN 0.179 nan 8.240 nan 0.000 0.522 37 R N 2.413 122.794 120.500 -0.198 0.000 2.404 37 R HA 0.387 4.727 4.340 0.000 0.000 0.291 37 R C -0.687 175.446 176.300 -0.279 0.000 1.025 37 R CA -0.497 55.526 56.100 -0.129 0.000 0.991 37 R CB 0.839 31.075 30.300 -0.107 0.000 1.053 37 R HN 0.451 nan 8.270 nan 0.000 0.479 38 F N 3.129 123.112 119.950 0.055 0.000 2.332 38 F HA 0.307 4.834 4.527 0.000 0.000 0.368 38 F C 0.197 175.987 175.800 -0.017 0.000 1.110 38 F CA -0.634 57.408 58.000 0.071 0.000 1.087 38 F CB 0.888 40.028 39.000 0.233 0.000 1.235 38 F HN 0.128 nan 8.300 nan 0.000 0.470 39 L N 5.409 126.602 121.223 -0.051 0.000 2.265 39 L HA 0.404 4.744 4.340 0.000 0.000 0.288 39 L C -0.482 176.361 176.870 -0.045 0.000 1.058 39 L CA -0.826 53.862 54.840 -0.254 0.000 0.809 39 L CB 1.141 42.673 42.059 -0.879 0.000 1.179 39 L HN 0.454 nan 8.230 nan 0.000 0.429 40 L N 4.511 125.754 121.223 0.032 0.000 2.275 40 L HA 0.476 4.816 4.340 0.000 0.000 0.288 40 L C -1.141 175.733 176.870 0.007 0.000 1.046 40 L CA 0.219 55.113 54.840 0.090 0.000 0.805 40 L CB 0.668 42.817 42.059 0.149 0.000 1.193 40 L HN 0.261 nan 8.230 nan 0.000 0.426 41 Y N 2.504 122.910 120.300 0.176 0.000 2.485 41 Y HA 0.772 5.322 4.550 0.000 0.000 0.345 41 Y C 0.362 176.429 175.900 0.278 0.000 0.998 41 Y CA -0.440 57.805 58.100 0.241 0.000 1.059 41 Y CB 2.399 41.057 38.460 0.329 0.000 1.234 41 Y HN 0.727 nan 8.280 nan 0.000 0.461 42 T N -2.570 112.105 114.554 0.201 0.000 2.841 42 T HA 0.297 4.647 4.350 0.000 0.000 0.296 42 T C 0.195 174.296 174.700 -0.999 0.000 1.166 42 T CA -1.007 61.001 62.100 -0.153 0.000 1.007 42 T CB 1.309 70.106 68.868 -0.117 0.000 1.253 42 T HN 0.516 nan 8.240 nan 0.000 0.511 43 N N 0.604 118.692 118.700 -1.020 0.000 2.069 43 N HA -0.163 4.577 4.740 0.000 0.000 0.196 43 N C 1.429 176.646 175.510 -0.488 0.000 1.024 43 N CA 1.977 54.518 53.050 -0.849 0.000 0.869 43 N CB -0.314 37.979 38.487 -0.323 0.000 1.035 43 N HN 0.720 nan 8.380 nan 0.000 0.434 44 E N -0.152 119.866 120.200 -0.303 0.000 2.216 44 E HA 0.018 4.368 4.350 0.000 0.000 0.192 44 E C -0.361 176.148 176.600 -0.151 0.000 0.988 44 E CA 0.567 56.861 56.400 -0.177 0.000 0.834 44 E CB -0.079 29.552 29.700 -0.115 0.000 0.772 44 E HN 0.534 nan 8.360 nan 0.000 0.479 45 N N -0.112 118.493 118.700 -0.158 0.000 2.664 45 N HA 0.128 4.868 4.740 0.000 0.000 0.257 45 N C -2.487 173.018 175.510 -0.008 0.000 1.108 45 N CA -1.437 51.575 53.050 -0.064 0.000 0.822 45 N CB 1.721 40.193 38.487 -0.026 0.000 1.199 45 N HN -0.107 nan 8.380 nan 0.000 0.529 46 P HA -0.047 nan 4.420 nan 0.000 0.219 46 P C 0.155 177.663 177.300 0.346 0.000 1.154 46 P CA 1.169 64.306 63.100 0.061 0.000 0.826 46 P CB 0.337 32.035 31.700 -0.004 0.000 0.795 47 N N -2.029 116.827 118.700 0.261 0.000 2.194 47 N HA 0.091 4.831 4.740 0.000 0.000 0.231 47 N C -0.221 175.467 175.510 0.297 0.000 1.247 47 N CA -0.273 52.947 53.050 0.284 0.000 0.884 47 N CB -0.411 38.167 38.487 0.151 0.000 1.146 47 N HN -0.088 nan 8.380 nan 0.000 0.516 48 N N 0.986 119.819 118.700 0.221 0.000 2.454 48 N HA 0.223 4.963 4.740 0.000 0.000 0.291 48 N C -1.201 174.217 175.510 -0.153 0.000 1.079 48 N CA -0.499 52.564 53.050 0.021 0.000 0.893 48 N CB 1.824 40.271 38.487 -0.066 0.000 1.512 48 N HN 0.157 nan 8.380 nan 0.000 0.497 49 F N 1.038 120.754 119.950 -0.390 0.000 2.403 49 F HA 0.461 4.988 4.527 0.000 0.000 0.320 49 F C 0.473 176.085 175.800 -0.312 0.000 1.176 49 F CA -0.711 56.848 58.000 -0.735 0.000 1.206 49 F CB 0.621 39.034 39.000 -0.978 0.000 1.235 49 F HN 0.278 nan 8.300 nan 0.000 0.565 50 Q N 1.076 120.912 119.800 0.059 0.000 2.292 50 Q HA 0.303 4.643 4.340 0.000 0.000 0.270 50 Q C -1.440 174.700 176.000 0.232 0.000 1.024 50 Q CA -0.783 55.073 55.803 0.088 0.000 0.768 50 Q CB 1.846 30.596 28.738 0.019 0.000 1.250 50 Q HN 0.879 nan 8.270 nan 0.000 0.447 51 E N 3.153 123.525 120.200 0.286 0.000 2.159 51 E HA 0.187 4.537 4.350 0.000 0.000 0.272 51 E C -0.051 176.661 176.600 0.187 0.000 1.138 51 E CA -0.349 56.202 56.400 0.250 0.000 0.915 51 E CB 0.671 30.527 29.700 0.259 0.000 1.028 51 E HN 0.539 nan 8.360 nan 0.000 0.423 52 V N 1.439 121.487 119.914 0.223 0.000 3.406 52 V HA 0.983 5.103 4.120 0.000 0.000 0.305 52 V C -0.012 176.192 176.094 0.182 0.000 1.136 52 V CA -0.356 62.054 62.300 0.183 0.000 1.011 52 V CB 1.417 33.380 31.823 0.235 0.000 1.221 52 V HN 0.694 nan 8.190 nan 0.000 0.454 53 A N -0.742 122.055 122.820 -0.038 0.000 2.608 53 A HA 0.813 5.133 4.320 0.000 0.000 0.292 53 A C 0.153 177.268 177.584 -0.783 0.000 1.066 53 A CA -0.365 51.528 52.037 -0.239 0.000 0.676 53 A CB 0.787 19.721 19.000 -0.110 0.000 1.277 53 A HN 2.351 nan 8.150 nan 0.000 0.413 54 A N 0.847 123.027 122.820 -1.067 0.000 2.167 54 A HA 0.405 4.725 4.320 0.000 0.000 0.220 54 A C 0.080 176.487 177.584 -1.962 0.000 1.548 54 A CA 1.371 52.465 52.037 -1.572 0.000 1.583 54 A CB -1.637 16.601 19.000 -1.270 0.000 0.761 54 A HN 1.084 nan 8.150 nan 0.000 0.627 55 D N -3.818 115.771 120.400 -1.353 0.000 2.661 55 D HA 0.417 5.057 4.640 0.000 0.000 0.228 55 D C 0.597 176.757 176.300 -0.234 0.000 1.210 55 D CA -0.087 53.368 54.000 -0.908 0.000 0.826 55 D CB 0.502 41.033 40.800 -0.448 0.000 1.542 55 D HN -0.117 nan 8.370 nan 0.000 0.447 56 S N 0.324 116.078 115.700 0.091 0.000 2.383 56 S HA -0.177 4.293 4.470 0.000 0.000 0.229 56 S C 1.590 176.248 174.600 0.097 0.000 1.030 56 S CA 1.168 59.494 58.200 0.210 0.000 1.002 56 S CB -0.441 62.846 63.200 0.145 0.000 0.829 56 S HN 0.545 nan 8.310 nan 0.000 0.467 57 S N 0.828 116.539 115.700 0.017 0.000 2.603 57 S HA 0.118 4.588 4.470 0.000 0.000 0.229 57 S C 1.772 176.375 174.600 0.004 0.000 0.972 57 S CA 0.424 58.631 58.200 0.012 0.000 0.935 57 S CB -0.141 63.054 63.200 -0.008 0.000 0.769 57 S HN 0.479 nan 8.310 nan 0.000 0.536 58 S N 0.744 116.438 115.700 -0.011 0.000 2.527 58 S HA 0.194 4.664 4.470 0.000 0.000 0.225 58 S C 1.679 176.290 174.600 0.019 0.000 1.046 58 S CA -0.084 58.107 58.200 -0.015 0.000 0.929 58 S CB -0.068 63.086 63.200 -0.077 0.000 0.851 58 S HN 0.263 nan 8.310 nan 0.000 0.565 59 I N 2.112 122.703 120.570 0.035 0.000 2.226 59 I HA -0.078 4.092 4.170 0.000 0.000 0.245 59 I C 2.409 178.555 176.117 0.049 0.000 1.100 59 I CA 1.246 62.571 61.300 0.042 0.000 1.374 59 I CB -1.593 36.477 38.000 0.116 0.000 1.057 59 I HN 0.239 nan 8.210 nan 0.000 0.413 60 S N 0.616 116.369 115.700 0.088 0.000 2.387 60 S HA -0.142 4.328 4.470 0.000 0.000 0.230 60 S C 1.904 176.522 174.600 0.030 0.000 1.035 60 S CA 1.497 59.733 58.200 0.061 0.000 1.014 60 S CB -0.512 62.740 63.200 0.087 0.000 0.836 60 S HN 0.637 nan 8.310 nan 0.000 0.466 61 G N 0.712 109.530 108.800 0.029 0.000 3.042 61 G HA2 0.188 4.148 3.960 0.000 0.000 0.212 61 G HA3 0.188 4.148 3.960 0.000 0.000 0.212 61 G C 0.431 175.341 174.900 0.018 0.000 1.166 61 G CA 0.319 45.430 45.100 0.018 0.000 0.767 61 G HN 0.570 nan 8.290 nan 0.000 0.546 62 S N -0.628 115.092 115.700 0.033 0.000 2.693 62 S HA 0.248 4.718 4.470 0.000 0.000 0.276 62 S C 1.061 175.689 174.600 0.047 0.000 1.192 62 S CA -0.688 57.541 58.200 0.047 0.000 0.994 62 S CB 1.175 64.424 63.200 0.081 0.000 1.012 62 S HN 0.010 nan 8.310 nan 0.000 0.550 63 N N -0.171 118.553 118.700 0.039 0.000 2.585 63 N HA 0.000 4.740 4.740 0.000 0.000 0.188 63 N C -0.106 175.422 175.510 0.031 0.000 1.102 63 N CA 0.239 53.297 53.050 0.012 0.000 0.920 63 N CB -0.605 37.875 38.487 -0.013 0.000 0.963 63 N HN 0.690 nan 8.380 nan 0.000 0.447 64 F N 1.885 121.801 119.950 -0.056 0.000 2.578 64 F HA 0.020 4.547 4.527 0.000 0.000 0.376 64 F C 0.542 176.255 175.800 -0.145 0.000 1.085 64 F CA 0.246 58.194 58.000 -0.087 0.000 1.260 64 F CB 0.473 39.429 39.000 -0.073 0.000 1.095 64 F HN -0.288 nan 8.300 nan 0.000 0.573 65 K N 3.581 123.664 120.400 -0.529 0.000 2.397 65 K HA 0.206 4.526 4.320 0.000 0.000 0.253 65 K C 0.448 176.841 176.600 -0.346 0.000 0.932 65 K CA -0.368 55.748 56.287 -0.286 0.000 0.795 65 K CB 1.700 34.075 32.500 -0.208 0.000 1.159 65 K HN 0.697 nan 8.250 nan 0.000 0.424 66 T N -1.002 113.466 114.554 -0.144 0.000 3.148 66 T HA -0.057 4.293 4.350 0.000 0.000 0.253 66 T C 0.795 175.615 174.700 0.200 0.000 1.134 66 T CA 0.346 62.431 62.100 -0.024 0.000 1.051 66 T CB -0.327 68.543 68.868 0.005 0.000 0.959 66 T HN 0.584 nan 8.240 nan 0.000 0.525 67 N N 1.573 120.312 118.700 0.064 0.000 2.203 67 N HA 0.070 4.810 4.740 0.000 0.000 0.207 67 N C 0.207 175.748 175.510 0.051 0.000 1.130 67 N CA -0.649 52.444 53.050 0.072 0.000 0.861 67 N CB 0.091 38.593 38.487 0.026 0.000 1.005 67 N HN 0.687 nan 8.380 nan 0.000 0.507 68 R N -0.926 119.601 120.500 0.045 0.000 2.867 68 R HA 0.522 4.862 4.340 0.000 0.000 0.268 68 R C -0.867 175.471 176.300 0.063 0.000 1.014 68 R CA -0.921 55.190 56.100 0.019 0.000 0.946 68 R CB 1.543 31.822 30.300 -0.035 0.000 1.208 68 R HN -0.238 nan 8.270 nan 0.000 0.477 69 K N 0.591 121.024 120.400 0.055 0.000 2.138 69 K HA 0.259 4.579 4.320 0.000 0.000 0.251 69 K C -0.535 176.100 176.600 0.058 0.000 1.015 69 K CA -0.318 56.027 56.287 0.097 0.000 0.917 69 K CB 1.292 33.837 32.500 0.075 0.000 1.021 69 K HN 0.490 nan 8.250 nan 0.000 0.485 70 T N 2.261 116.888 114.554 0.122 0.000 2.807 70 T HA 0.381 4.731 4.350 0.000 0.000 0.279 70 T C -0.805 173.876 174.700 -0.032 0.000 0.993 70 T CA -0.953 61.123 62.100 -0.040 0.000 0.970 70 T CB 0.798 69.663 68.868 -0.004 0.000 0.950 70 T HN 0.582 nan 8.240 nan 0.000 0.441 71 R N 1.728 122.156 120.500 -0.119 0.000 2.574 71 R HA 0.701 5.041 4.340 0.000 0.000 0.288 71 R C -1.677 174.529 176.300 -0.157 0.000 1.004 71 R CA -0.882 55.200 56.100 -0.030 0.000 0.895 71 R CB 1.143 31.526 30.300 0.139 0.000 1.191 71 R HN 0.329 nan 8.270 nan 0.000 0.444 72 F N 2.420 122.319 119.950 -0.085 0.000 2.450 72 F HA 0.534 5.061 4.527 0.000 0.000 0.332 72 F C 0.222 175.922 175.800 -0.168 0.000 1.093 72 F CA -1.084 56.862 58.000 -0.091 0.000 1.003 72 F CB 1.727 40.694 39.000 -0.055 0.000 1.151 72 F HN 0.312 nan 8.300 nan 0.000 0.474 73 I N 4.477 125.042 120.570 -0.009 0.000 2.382 73 I HA 0.331 4.501 4.170 0.000 0.000 0.285 73 I C -0.708 175.321 176.117 -0.147 0.000 1.007 73 I CA -0.264 60.955 61.300 -0.135 0.000 1.142 73 I CB 1.006 38.867 38.000 -0.232 0.000 1.289 73 I HN 0.410 nan 8.210 nan 0.000 0.453 74 I N 6.541 127.050 120.570 -0.103 0.000 2.304 74 I HA 0.206 4.376 4.170 0.000 0.000 0.291 74 I C 0.966 177.098 176.117 0.025 0.000 1.018 74 I CA -0.533 60.702 61.300 -0.107 0.000 1.260 74 I CB 0.365 38.296 38.000 -0.115 0.000 1.390 74 I HN 0.638 nan 8.210 nan 0.000 0.475 75 H N 4.735 123.862 119.070 0.096 0.000 2.174 75 H HA 0.664 5.220 4.556 0.000 0.000 0.336 75 H C 0.238 175.831 175.328 0.441 0.000 1.810 75 H CA -0.290 55.884 56.048 0.210 0.000 1.416 75 H CB 1.040 30.770 29.762 -0.053 0.000 1.688 75 H HN 0.639 nan 8.280 nan 0.000 0.576 76 G N -0.543 108.678 108.800 0.702 0.000 3.046 76 G HA2 0.143 4.104 3.960 0.000 0.000 0.137 76 G HA3 0.143 4.104 3.960 0.000 0.000 0.137 76 G C -1.230 173.874 174.900 0.341 0.000 1.207 76 G CA -0.704 44.787 45.100 0.651 0.000 1.218 76 G HN 0.565 nan 8.290 nan 0.000 0.625 77 F N 1.945 121.948 119.950 0.087 0.000 2.549 77 F HA 0.326 4.853 4.527 0.000 0.000 0.400 77 F C 0.212 175.932 175.800 -0.135 0.000 1.011 77 F CA 0.389 58.203 58.000 -0.310 0.000 1.148 77 F CB 0.025 38.868 39.000 -0.263 0.000 0.993 77 F HN 0.066 nan 8.300 nan 0.000 0.540 78 I N 6.395 126.475 120.570 -0.817 0.000 2.354 78 I HA 0.128 4.298 4.170 0.000 0.000 0.286 78 I C -0.116 175.680 176.117 -0.536 0.000 1.007 78 I CA -0.787 60.282 61.300 -0.385 0.000 1.167 78 I CB 0.968 38.707 38.000 -0.436 0.000 1.320 78 I HN 0.501 nan 8.210 nan 0.000 0.458 79 D N 5.956 126.279 120.400 -0.129 0.000 2.358 79 D HA 0.073 4.713 4.640 0.000 0.000 0.244 79 D C 0.192 176.456 176.300 -0.059 0.000 1.163 79 D CA -0.137 53.843 54.000 -0.033 0.000 0.945 79 D CB 0.933 41.872 40.800 0.233 0.000 1.152 79 D HN 0.141 nan 8.370 nan 0.000 0.451 80 K N 0.511 120.889 120.400 -0.037 0.000 2.448 80 K HA 0.203 4.523 4.320 0.000 0.000 0.278 80 K C 1.026 177.624 176.600 -0.003 0.000 1.009 80 K CA 1.012 57.278 56.287 -0.036 0.000 0.995 80 K CB 0.398 32.889 32.500 -0.014 0.000 0.917 80 K HN 0.661 nan 8.250 nan 0.000 0.481 81 G N 4.290 113.086 108.800 -0.006 0.000 2.550 81 G HA2 -0.292 3.668 3.960 0.000 0.000 0.233 81 G HA3 -0.292 3.668 3.960 0.000 0.000 0.233 81 G C 0.677 175.599 174.900 0.037 0.000 1.170 81 G CA 0.329 45.439 45.100 0.016 0.000 0.693 81 G HN 0.667 nan 8.290 nan 0.000 0.512 82 E N 1.524 121.762 120.200 0.063 0.000 2.515 82 E HA 0.071 4.421 4.350 0.000 0.000 0.201 82 E C 2.053 178.741 176.600 0.146 0.000 1.071 82 E CA 1.102 57.588 56.400 0.143 0.000 0.880 82 E CB -0.176 29.656 29.700 0.220 0.000 0.828 82 E HN 0.758 nan 8.360 nan 0.000 0.540 83 E N 0.786 120.998 120.200 0.021 0.000 2.114 83 E HA -0.206 4.144 4.350 0.000 0.000 0.199 83 E C 1.565 178.117 176.600 -0.080 0.000 1.008 83 E CA 1.168 57.532 56.400 -0.061 0.000 0.810 83 E CB -0.196 29.465 29.700 -0.065 0.000 0.739 83 E HN 0.192 nan 8.360 nan 0.000 0.456 84 N N 0.402 119.093 118.700 -0.016 0.000 2.381 84 N HA -0.148 4.592 4.740 0.000 0.000 0.182 84 N C 1.349 176.839 175.510 -0.033 0.000 1.025 84 N CA 1.074 54.109 53.050 -0.025 0.000 0.888 84 N CB -0.472 38.025 38.487 0.016 0.000 0.965 84 N HN 0.536 nan 8.380 nan 0.000 0.438 85 W N 1.434 122.613 121.300 -0.202 0.000 2.313 85 W HA -0.206 4.454 4.660 0.000 0.000 0.293 85 W C 0.692 176.995 176.519 -0.361 0.000 1.216 85 W CA 0.483 57.629 57.345 -0.332 0.000 1.223 85 W CB -0.696 28.380 29.460 -0.639 0.000 1.138 85 W HN 0.015 nan 8.180 nan 0.000 0.535 86 L N 1.728 122.544 121.223 -0.677 0.000 2.156 86 L HA -0.052 4.288 4.340 0.000 0.000 0.208 86 L C 3.153 179.776 176.870 -0.412 0.000 1.095 86 L CA 1.691 56.059 54.840 -0.786 0.000 0.770 86 L CB -1.166 40.346 42.059 -0.911 0.000 0.914 86 L HN 0.037 nan 8.230 nan 0.000 0.439 87 A N 0.171 122.781 122.820 -0.351 0.000 1.898 87 A HA -0.183 4.137 4.320 0.000 0.000 0.216 87 A C 2.084 179.480 177.584 -0.313 0.000 1.181 87 A CA 1.740 53.516 52.037 -0.435 0.000 0.620 87 A CB -0.529 18.275 19.000 -0.326 0.000 0.819 87 A HN 0.412 nan 8.150 nan 0.000 0.442 88 N N 0.310 118.916 118.700 -0.157 0.000 2.166 88 N HA -0.117 4.623 4.740 0.000 0.000 0.186 88 N C 1.625 177.073 175.510 -0.104 0.000 1.019 88 N CA 1.505 54.503 53.050 -0.086 0.000 0.856 88 N CB -0.635 37.855 38.487 0.006 0.000 0.993 88 N HN 0.262 nan 8.380 nan 0.000 0.426 89 V N 0.560 120.423 119.914 -0.085 0.000 2.332 89 V HA -0.279 3.841 4.120 0.000 0.000 0.248 89 V C 2.475 178.408 176.094 -0.269 0.000 1.055 89 V CA 1.246 63.488 62.300 -0.097 0.000 1.038 89 V CB -0.722 31.074 31.823 -0.044 0.000 0.651 89 V HN 0.366 nan 8.190 nan 0.000 0.450 90 c N -0.334 118.030 118.600 -0.392 0.000 2.432 90 c HA -0.165 4.405 4.570 0.000 0.000 0.277 90 c C 2.831 176.374 174.090 -0.912 0.000 1.249 90 c CA 1.431 57.347 56.329 -0.688 0.000 1.725 90 c CB -0.901 41.223 42.510 -0.643 0.000 2.028 90 c HN 0.615 nan 8.230 nan 0.000 0.477 91 K N 1.024 121.159 120.400 -0.442 0.000 2.020 91 K HA -0.227 4.093 4.320 0.000 0.000 0.212 91 K C 1.622 178.135 176.600 -0.146 0.000 1.050 91 K CA 2.180 58.374 56.287 -0.156 0.000 0.929 91 K CB -0.355 32.118 32.500 -0.044 0.000 0.714 91 K HN 0.413 nan 8.250 nan 0.000 0.443 92 N N 0.970 119.580 118.700 -0.149 0.000 2.223 92 N HA -0.122 4.618 4.740 0.000 0.000 0.185 92 N C 1.850 177.279 175.510 -0.136 0.000 1.016 92 N CA 0.950 53.947 53.050 -0.088 0.000 0.863 92 N CB -0.257 38.190 38.487 -0.066 0.000 0.983 92 N HN 0.221 nan 8.380 nan 0.000 0.429 93 L N -0.527 120.510 121.223 -0.310 0.000 2.131 93 L HA -0.101 4.239 4.340 0.000 0.000 0.210 93 L C 1.570 178.403 176.870 -0.061 0.000 1.092 93 L CA 0.846 55.536 54.840 -0.249 0.000 0.759 93 L CB -0.429 41.407 42.059 -0.373 0.000 0.903 93 L HN 0.033 nan 8.230 nan 0.000 0.435 94 F N 0.193 120.146 119.950 0.006 0.000 2.325 94 F HA -0.102 4.425 4.527 0.000 0.000 0.299 94 F C 2.292 178.111 175.800 0.032 0.000 1.090 94 F CA 0.662 58.673 58.000 0.018 0.000 1.392 94 F CB -0.811 38.197 39.000 0.012 0.000 1.053 94 F HN -0.040 nan 8.300 nan 0.000 0.521 95 K N -0.002 120.503 120.400 0.175 0.000 2.362 95 K HA -0.040 4.280 4.320 0.000 0.000 0.200 95 K C 1.489 178.165 176.600 0.127 0.000 1.046 95 K CA 1.335 57.701 56.287 0.132 0.000 0.952 95 K CB 0.033 32.593 32.500 0.100 0.000 0.753 95 K HN 0.333 nan 8.250 nan 0.000 0.466 96 V N -2.425 117.572 119.914 0.139 0.000 3.382 96 V HA 0.199 4.319 4.120 0.000 0.000 0.296 96 V C -0.448 175.737 176.094 0.150 0.000 1.529 96 V CA -0.449 61.942 62.300 0.152 0.000 1.048 96 V CB -0.153 31.797 31.823 0.212 0.000 0.878 96 V HN 0.223 nan 8.190 nan 0.000 0.442 97 E N -0.764 119.528 120.200 0.154 0.000 2.429 97 E HA 0.519 4.869 4.350 0.000 0.000 0.280 97 E C -1.161 175.538 176.600 0.164 0.000 1.068 97 E CA -0.705 55.780 56.400 0.141 0.000 0.837 97 E CB 1.315 31.098 29.700 0.138 0.000 1.357 97 E HN -0.060 nan 8.360 nan 0.000 0.455 98 S N 0.716 116.485 115.700 0.116 0.000 2.411 98 S HA 0.501 4.971 4.470 0.000 0.000 0.294 98 S C -1.035 173.627 174.600 0.104 0.000 1.115 98 S CA -0.461 57.796 58.200 0.094 0.000 1.071 98 S CB 0.581 63.803 63.200 0.035 0.000 0.967 98 S HN 0.404 nan 8.310 nan 0.000 0.488 99 V N 5.604 125.625 119.914 0.178 0.000 3.012 99 V HA 0.467 4.587 4.120 0.000 0.000 0.307 99 V C -1.357 174.812 176.094 0.124 0.000 1.166 99 V CA -1.088 61.288 62.300 0.126 0.000 0.974 99 V CB 2.432 34.332 31.823 0.128 0.000 1.040 99 V HN 0.838 nan 8.190 nan 0.000 0.428 100 N N 3.072 121.737 118.700 -0.058 0.000 2.415 100 N HA 0.216 4.956 4.740 0.000 0.000 0.246 100 N C -0.640 174.838 175.510 -0.053 0.000 1.078 100 N CA 0.074 53.037 53.050 -0.146 0.000 0.942 100 N CB 1.009 39.189 38.487 -0.511 0.000 1.140 100 N HN 0.633 nan 8.380 nan 0.000 0.501 101 c N 5.704 124.360 118.600 0.095 0.000 2.206 101 c HA 0.459 5.029 4.570 0.000 0.000 0.324 101 c C 0.298 174.430 174.090 0.070 0.000 1.120 101 c CA -0.839 55.510 56.329 0.033 0.000 1.546 101 c CB -1.618 40.890 42.510 -0.003 0.000 2.023 101 c HN 0.582 nan 8.230 nan 0.000 0.448 102 I N 6.546 127.061 120.570 -0.090 0.000 2.291 102 I HA 0.210 4.380 4.170 0.000 0.000 0.292 102 I C 0.456 176.601 176.117 0.047 0.000 1.064 102 I CA -0.052 61.229 61.300 -0.031 0.000 1.269 102 I CB 0.313 38.133 38.000 -0.302 0.000 1.418 102 I HN 0.593 nan 8.210 nan 0.000 0.485 103 C N 6.180 125.527 119.300 0.079 0.000 2.593 103 C HA 0.312 4.772 4.460 0.000 0.000 0.409 103 C C 0.688 175.638 174.990 -0.068 0.000 1.304 103 C CA -0.805 58.190 59.018 -0.039 0.000 2.007 103 C CB 0.238 27.921 27.740 -0.094 0.000 2.614 103 C HN 0.425 nan 8.230 nan 0.000 0.585 104 V N 3.679 123.507 119.914 -0.143 0.000 2.394 104 V HA 0.299 4.419 4.120 0.000 0.000 0.282 104 V C 0.001 175.905 176.094 -0.317 0.000 1.031 104 V CA 0.229 62.358 62.300 -0.286 0.000 0.881 104 V CB 1.334 32.985 31.823 -0.287 0.000 0.982 104 V HN 0.880 nan 8.190 nan 0.000 0.451 105 D N 5.429 125.652 120.400 -0.294 0.000 2.185 105 D HA 0.449 5.089 4.640 0.000 0.000 0.247 105 D C -0.516 175.770 176.300 -0.022 0.000 1.027 105 D CA -0.536 53.363 54.000 -0.168 0.000 0.861 105 D CB 1.632 42.339 40.800 -0.156 0.000 1.202 105 D HN 0.651 nan 8.370 nan 0.000 0.453 106 W N 3.798 125.008 121.300 -0.150 0.000 0.632 106 W HA 0.270 4.930 4.660 0.000 0.000 0.306 106 W C -0.053 176.510 176.519 0.074 0.000 0.837 106 W CA -0.545 56.743 57.345 -0.095 0.000 1.336 106 W CB -1.230 28.131 29.460 -0.165 0.000 1.176 106 W HN 0.325 nan 8.180 nan 0.000 0.502 107 K N 1.135 121.455 120.400 -0.134 0.000 2.057 107 K HA -0.068 4.252 4.320 0.000 0.000 0.207 107 K C 2.373 178.865 176.600 -0.181 0.000 1.049 107 K CA 2.464 58.593 56.287 -0.263 0.000 0.931 107 K CB -0.370 32.011 32.500 -0.198 0.000 0.714 107 K HN 0.335 nan 8.250 nan 0.000 0.440 108 G N 0.321 109.082 108.800 -0.064 0.000 2.476 108 G HA2 -0.259 3.701 3.960 0.000 0.000 0.218 108 G HA3 -0.259 3.701 3.960 0.000 0.000 0.218 108 G C 1.511 176.429 174.900 0.030 0.000 1.164 108 G CA 1.123 46.213 45.100 -0.016 0.000 0.768 108 G HN 0.457 nan 8.290 nan 0.000 0.560 109 G N 0.306 109.187 108.800 0.134 0.000 2.448 109 G HA2 -0.033 3.927 3.960 0.000 0.000 0.218 109 G HA3 -0.033 3.927 3.960 0.000 0.000 0.218 109 G C 2.082 177.129 174.900 0.244 0.000 1.135 109 G CA 1.663 46.919 45.100 0.259 0.000 0.784 109 G HN 0.728 nan 8.290 nan 0.000 0.543 110 S N -0.218 115.410 115.700 -0.119 0.000 2.486 110 S HA 0.177 4.647 4.470 0.000 0.000 0.220 110 S C 1.246 175.895 174.600 0.080 0.000 1.011 110 S CA -0.407 57.654 58.200 -0.233 0.000 0.921 110 S CB 0.122 62.715 63.200 -1.011 0.000 0.785 110 S HN 0.256 nan 8.310 nan 0.000 0.517 111 R N 1.773 122.263 120.500 -0.016 0.000 2.608 111 R HA 0.513 4.854 4.340 0.000 0.000 0.277 111 R C -0.286 176.070 176.300 0.093 0.000 1.341 111 R CA 0.047 56.156 56.100 0.015 0.000 1.199 111 R CB 0.267 30.522 30.300 -0.075 0.000 1.156 111 R HN 0.385 nan 8.270 nan 0.000 0.558 112 T N -0.434 114.244 114.554 0.207 0.000 2.669 112 T HA 0.320 4.670 4.350 0.000 0.000 0.302 112 T C -0.550 174.300 174.700 0.249 0.000 1.659 112 T CA -0.223 61.980 62.100 0.171 0.000 0.979 112 T CB 0.670 69.607 68.868 0.115 0.000 1.895 112 T HN 0.532 nan 8.240 nan 0.000 0.466 113 G N 0.128 109.022 108.800 0.156 0.000 2.569 113 G HA2 0.372 4.332 3.960 0.000 0.000 0.249 113 G HA3 0.372 4.332 3.960 0.000 0.000 0.249 113 G C 0.311 175.248 174.900 0.062 0.000 1.216 113 G CA 0.117 45.312 45.100 0.158 0.000 0.845 113 G HN 0.744 nan 8.290 nan 0.000 0.568 114 Y N 0.742 120.996 120.300 -0.076 0.000 2.165 114 Y HA -0.244 4.306 4.550 0.000 0.000 0.286 114 Y C 3.007 178.760 175.900 -0.244 0.000 1.155 114 Y CA 2.662 60.530 58.100 -0.387 0.000 1.164 114 Y CB -0.085 38.250 38.460 -0.208 0.000 0.978 114 Y HN 0.511 nan 8.280 nan 0.000 0.513 115 T N -0.549 113.942 114.554 -0.105 0.000 2.915 115 T HA -0.203 4.147 4.350 0.000 0.000 0.269 115 T C 1.565 176.174 174.700 -0.152 0.000 1.071 115 T CA 1.265 63.276 62.100 -0.148 0.000 1.132 115 T CB -0.282 68.565 68.868 -0.034 0.000 0.878 115 T HN 0.296 nan 8.240 nan 0.000 0.479 116 Q N 1.997 121.738 119.800 -0.099 0.000 1.965 116 Q HA 0.142 4.482 4.340 0.000 0.000 0.200 116 Q C 2.555 178.505 176.000 -0.083 0.000 0.981 116 Q CA 1.901 57.670 55.803 -0.056 0.000 0.834 116 Q CB -1.077 27.660 28.738 -0.001 0.000 0.900 116 Q HN 0.465 nan 8.270 nan 0.000 0.426 117 A N -0.087 122.669 122.820 -0.106 0.000 1.903 117 A HA -0.266 4.054 4.320 0.000 0.000 0.219 117 A C 2.275 179.778 177.584 -0.136 0.000 1.191 117 A CA 2.391 54.405 52.037 -0.038 0.000 0.638 117 A CB -1.141 17.774 19.000 -0.141 0.000 0.823 117 A HN 0.518 nan 8.150 nan 0.000 0.451 118 S N -0.441 115.045 115.700 -0.356 0.000 2.402 118 S HA -0.232 4.238 4.470 0.000 0.000 0.233 118 S C 2.010 176.595 174.600 -0.024 0.000 1.030 118 S CA 1.524 59.615 58.200 -0.183 0.000 1.003 118 S CB -0.292 62.693 63.200 -0.359 0.000 0.813 118 S HN 0.621 nan 8.310 nan 0.000 0.477 119 Q N 1.230 120.978 119.800 -0.087 0.000 2.061 119 Q HA 0.115 4.455 4.340 0.000 0.000 0.195 119 Q C 1.778 177.710 176.000 -0.113 0.000 0.967 119 Q CA 0.811 56.576 55.803 -0.064 0.000 0.829 119 Q CB -0.608 28.092 28.738 -0.063 0.000 0.900 119 Q HN 0.451 nan 8.270 nan 0.000 0.450 120 N N 1.145 119.782 118.700 -0.106 0.000 2.348 120 N HA -0.141 4.599 4.740 0.000 0.000 0.185 120 N C 1.618 176.966 175.510 -0.270 0.000 1.019 120 N CA 0.417 53.378 53.050 -0.148 0.000 0.880 120 N CB -0.311 38.181 38.487 0.009 0.000 0.965 120 N HN 0.141 nan 8.380 nan 0.000 0.437 121 I N 1.515 121.928 120.570 -0.261 0.000 2.399 121 I HA -0.257 3.913 4.170 0.000 0.000 0.254 121 I C 2.016 177.952 176.117 -0.301 0.000 1.146 121 I CA 1.132 62.204 61.300 -0.380 0.000 1.412 121 I CB -0.020 37.882 38.000 -0.162 0.000 1.076 121 I HN 0.104 nan 8.210 nan 0.000 0.432 122 R N -0.782 119.576 120.500 -0.237 0.000 2.148 122 R HA -0.107 4.233 4.340 0.000 0.000 0.227 122 R C 2.094 178.181 176.300 -0.355 0.000 1.103 122 R CA 1.131 57.096 56.100 -0.226 0.000 0.983 122 R CB -0.317 29.817 30.300 -0.276 0.000 0.874 122 R HN 0.289 nan 8.270 nan 0.000 0.451 123 I N -0.031 120.251 120.570 -0.480 0.000 2.333 123 I HA -0.164 4.006 4.170 0.000 0.000 0.246 123 I C 2.141 178.083 176.117 -0.293 0.000 1.106 123 I CA 0.953 61.968 61.300 -0.475 0.000 1.411 123 I CB -0.194 37.493 38.000 -0.522 0.000 1.082 123 I HN -0.167 nan 8.210 nan 0.000 0.420 124 V N 0.648 120.338 119.914 -0.373 0.000 2.594 124 V HA -0.172 3.948 4.120 0.000 0.000 0.253 124 V C 2.468 178.397 176.094 -0.275 0.000 1.069 124 V CA 1.766 63.823 62.300 -0.404 0.000 1.082 124 V CB -1.628 29.723 31.823 -0.788 0.000 0.680 124 V HN 0.539 nan 8.190 nan 0.000 0.469 125 G N -0.077 108.590 108.800 -0.222 0.000 2.434 125 G HA2 -0.154 3.806 3.960 0.000 0.000 0.214 125 G HA3 -0.154 3.806 3.960 0.000 0.000 0.214 125 G C 1.752 176.641 174.900 -0.017 0.000 1.202 125 G CA 0.898 45.933 45.100 -0.108 0.000 0.788 125 G HN 0.586 nan 8.290 nan 0.000 0.539 126 A N 0.416 123.259 122.820 0.038 0.000 1.969 126 A HA 0.040 4.360 4.320 0.000 0.000 0.218 126 A C 2.196 179.861 177.584 0.135 0.000 1.169 126 A CA 1.780 53.889 52.037 0.121 0.000 0.635 126 A CB -0.275 18.864 19.000 0.232 0.000 0.810 126 A HN 0.311 nan 8.150 nan 0.000 0.445 127 E N 0.049 120.309 120.200 0.099 0.000 2.049 127 E HA -0.165 4.185 4.350 0.000 0.000 0.198 127 E C 2.207 178.990 176.600 0.305 0.000 1.007 127 E CA 1.649 58.188 56.400 0.231 0.000 0.809 127 E CB -0.638 29.170 29.700 0.181 0.000 0.749 127 E HN 0.411 nan 8.360 nan 0.000 0.450 128 V N 1.576 121.578 119.914 0.147 0.000 2.343 128 V HA -0.241 3.879 4.120 0.000 0.000 0.247 128 V C 2.472 178.540 176.094 -0.044 0.000 1.051 128 V CA 1.808 64.081 62.300 -0.046 0.000 1.036 128 V CB -0.905 30.750 31.823 -0.281 0.000 0.654 128 V HN 0.258 nan 8.190 nan 0.000 0.451 129 A N -1.072 121.772 122.820 0.040 0.000 1.972 129 A HA -0.236 4.084 4.320 0.000 0.000 0.219 129 A C 2.164 179.851 177.584 0.172 0.000 1.169 129 A CA 1.809 53.897 52.037 0.086 0.000 0.635 129 A CB -0.670 18.388 19.000 0.097 0.000 0.810 129 A HN 0.598 nan 8.150 nan 0.000 0.446 130 Y N -0.839 119.506 120.300 0.075 0.000 2.133 130 Y HA -0.175 4.375 4.550 0.000 0.000 0.287 130 Y C 1.986 177.964 175.900 0.131 0.000 1.134 130 Y CA 1.412 59.559 58.100 0.079 0.000 1.133 130 Y CB -0.926 37.564 38.460 0.049 0.000 0.987 130 Y HN 0.323 nan 8.280 nan 0.000 0.502 131 F N -0.113 119.729 119.950 -0.181 0.000 2.120 131 F HA -0.236 4.291 4.527 0.000 0.000 0.300 131 F C 2.337 178.144 175.800 0.012 0.000 1.095 131 F CA 1.763 59.641 58.000 -0.203 0.000 1.249 131 F CB -0.841 37.940 39.000 -0.364 0.000 0.995 131 F HN -0.085 nan 8.300 nan 0.000 0.480 132 V N -0.372 119.725 119.914 0.304 0.000 2.427 132 V HA -0.273 3.847 4.120 0.000 0.000 0.248 132 V C 2.217 178.449 176.094 0.231 0.000 1.051 132 V CA 2.141 64.621 62.300 0.300 0.000 1.048 132 V CB -0.612 31.321 31.823 0.184 0.000 0.666 132 V HN 0.293 nan 8.190 nan 0.000 0.456 133 E N -0.845 119.453 120.200 0.164 0.000 2.208 133 E HA -0.159 4.191 4.350 0.000 0.000 0.193 133 E C 1.931 178.577 176.600 0.076 0.000 0.988 133 E CA 0.901 57.373 56.400 0.121 0.000 0.828 133 E CB -0.114 29.661 29.700 0.125 0.000 0.763 133 E HN 0.604 nan 8.360 nan 0.000 0.478 134 F N 1.421 121.300 119.950 -0.118 0.000 2.031 134 F HA -0.199 4.328 4.527 0.000 0.000 0.295 134 F C 1.760 177.474 175.800 -0.144 0.000 1.133 134 F CA 1.483 59.334 58.000 -0.248 0.000 1.188 134 F CB -0.535 38.171 39.000 -0.490 0.000 0.974 134 F HN -0.085 nan 8.300 nan 0.000 0.473 135 L N 0.149 121.211 121.223 -0.268 0.000 2.079 135 L HA -0.265 4.075 4.340 0.000 0.000 0.210 135 L C 2.659 179.505 176.870 -0.039 0.000 1.081 135 L CA 1.886 56.613 54.840 -0.188 0.000 0.752 135 L CB -1.002 41.138 42.059 0.135 0.000 0.896 135 L HN 0.369 nan 8.230 nan 0.000 0.433 136 Q N 0.142 119.969 119.800 0.046 0.000 2.046 136 Q HA -0.195 4.145 4.340 0.000 0.000 0.200 136 Q C 2.368 178.332 176.000 -0.060 0.000 0.975 136 Q CA 2.286 58.130 55.803 0.068 0.000 0.836 136 Q CB 0.067 28.860 28.738 0.092 0.000 0.896 136 Q HN 0.623 nan 8.270 nan 0.000 0.428 137 S N 0.265 115.875 115.700 -0.150 0.000 2.362 137 S HA 0.020 4.490 4.470 0.000 0.000 0.221 137 S C 2.179 176.592 174.600 -0.311 0.000 1.032 137 S CA 0.671 58.774 58.200 -0.162 0.000 0.973 137 S CB -0.578 62.562 63.200 -0.100 0.000 0.849 137 S HN 0.486 nan 8.310 nan 0.000 0.465 138 A N 1.442 123.880 122.820 -0.636 0.000 1.873 138 A HA 0.039 4.359 4.320 0.000 0.000 0.218 138 A C 1.725 178.738 177.584 -0.952 0.000 1.193 138 A CA 1.600 53.002 52.037 -1.059 0.000 0.629 138 A CB -0.868 16.807 19.000 -2.208 0.000 0.826 138 A HN 0.630 nan 8.150 nan 0.000 0.447 139 F N -2.090 117.691 119.950 -0.281 0.000 2.746 139 F HA 0.413 4.941 4.527 0.000 0.000 0.320 139 F C 1.556 177.345 175.800 -0.019 0.000 1.097 139 F CA 0.325 58.244 58.000 -0.135 0.000 1.195 139 F CB 0.621 39.531 39.000 -0.151 0.000 1.056 139 F HN 0.387 nan 8.300 nan 0.000 0.562 140 G N 0.976 109.849 108.800 0.121 0.000 2.176 140 G HA2 -0.372 3.588 3.960 0.000 0.000 0.252 140 G HA3 -0.372 3.588 3.960 0.000 0.000 0.252 140 G C -0.271 174.760 174.900 0.218 0.000 1.024 140 G CA -0.222 44.955 45.100 0.128 0.000 0.755 140 G HN 0.492 nan 8.290 nan 0.000 0.507 141 Y N 1.729 122.091 120.300 0.104 0.000 2.535 141 Y HA 0.569 5.119 4.550 0.000 0.000 0.349 141 Y C 0.932 176.898 175.900 0.110 0.000 0.992 141 Y CA -0.152 58.023 58.100 0.125 0.000 1.248 141 Y CB 0.700 39.274 38.460 0.190 0.000 1.124 141 Y HN 0.268 nan 8.280 nan 0.000 0.520 142 S N 6.984 122.658 115.700 -0.043 0.000 2.558 142 S HA 0.002 4.472 4.470 0.000 0.000 0.293 142 S C -1.419 173.123 174.600 -0.095 0.000 1.292 142 S CA -0.912 57.252 58.200 -0.060 0.000 1.063 142 S CB 0.798 63.945 63.200 -0.088 0.000 0.831 142 S HN 0.697 nan 8.310 nan 0.000 0.499 143 P HA -0.077 nan 4.420 nan 0.000 0.217 143 P C 1.363 178.688 177.300 0.042 0.000 1.148 143 P CA 1.160 64.311 63.100 0.086 0.000 0.828 143 P CB 0.006 31.768 31.700 0.103 0.000 0.783 144 S N -0.754 114.947 115.700 0.001 0.000 2.461 144 S HA -0.151 4.319 4.470 0.000 0.000 0.246 144 S C 1.334 175.919 174.600 -0.024 0.000 1.007 144 S CA 1.075 59.277 58.200 0.002 0.000 0.976 144 S CB -0.888 62.303 63.200 -0.016 0.000 0.763 144 S HN 0.309 nan 8.310 nan 0.000 0.508 145 N N 0.948 119.577 118.700 -0.119 0.000 2.322 145 N HA 0.143 4.883 4.740 0.000 0.000 0.194 145 N C -0.369 175.176 175.510 0.059 0.000 1.126 145 N CA 0.154 53.132 53.050 -0.120 0.000 0.845 145 N CB 0.501 38.735 38.487 -0.423 0.000 0.976 145 N HN 0.216 nan 8.380 nan 0.000 0.475 146 V N 0.679 120.677 119.914 0.140 0.000 2.532 146 V HA 0.237 4.357 4.120 0.000 0.000 0.295 146 V C -0.021 176.244 176.094 0.286 0.000 1.041 146 V CA -0.829 61.633 62.300 0.269 0.000 0.926 146 V CB 2.237 34.265 31.823 0.341 0.000 0.992 146 V HN 0.248 nan 8.190 nan 0.000 0.457 147 H N 3.012 122.198 119.070 0.194 0.000 2.744 147 H HA 0.655 5.211 4.556 0.000 0.000 0.339 147 H C -1.898 173.535 175.328 0.175 0.000 1.004 147 H CA -0.547 55.589 56.048 0.146 0.000 1.257 147 H CB 2.154 31.984 29.762 0.113 0.000 1.552 147 H HN 0.472 nan 8.280 nan 0.000 0.522 148 V N 7.411 127.248 119.914 -0.128 0.000 2.417 148 V HA 0.346 4.466 4.120 0.000 0.000 0.291 148 V C 0.259 176.149 176.094 -0.340 0.000 1.024 148 V CA -0.643 61.570 62.300 -0.145 0.000 0.861 148 V CB 1.464 33.246 31.823 -0.068 0.000 0.985 148 V HN 0.604 nan 8.190 nan 0.000 0.436 149 I N 3.799 124.169 120.570 -0.333 0.000 2.389 149 I HA 0.753 4.923 4.170 0.000 0.000 0.288 149 I C 0.517 176.542 176.117 -0.154 0.000 0.999 149 I CA -0.084 61.013 61.300 -0.339 0.000 1.129 149 I CB 1.889 39.629 38.000 -0.434 0.000 1.288 149 I HN 0.782 nan 8.210 nan 0.000 0.444 150 G N 4.517 113.262 108.800 -0.093 0.000 2.638 150 G HA2 0.375 4.335 3.960 0.000 0.000 0.302 150 G HA3 0.375 4.335 3.960 0.000 0.000 0.302 150 G C -1.909 173.051 174.900 0.100 0.000 1.365 150 G CA -0.360 44.750 45.100 0.016 0.000 0.987 150 G HN 0.639 nan 8.290 nan 0.000 0.495 151 H N 1.598 120.750 119.070 0.136 0.000 2.492 151 H HA 0.566 5.122 4.556 0.000 0.000 0.345 151 H C 0.780 176.207 175.328 0.166 0.000 1.136 151 H CA 0.200 56.320 56.048 0.121 0.000 1.202 151 H CB 1.529 31.439 29.762 0.248 0.000 1.524 151 H HN 0.732 nan 8.280 nan 0.000 0.506 152 S N 2.115 117.640 115.700 -0.292 0.000 3.711 152 S HA -0.302 4.168 4.470 0.000 0.000 0.625 152 S C 1.444 176.141 174.600 0.160 0.000 2.458 152 S CA 0.731 58.986 58.200 0.091 0.000 4.059 152 S CB -0.978 62.370 63.200 0.247 0.000 0.257 152 S HN 0.580 nan 8.310 nan 0.000 0.974 153 L N 2.755 124.175 121.223 0.328 0.000 2.089 153 L HA -0.099 4.242 4.340 0.000 0.000 0.213 153 L C 2.769 179.681 176.870 0.069 0.000 1.079 153 L CA 2.585 57.542 54.840 0.196 0.000 0.758 153 L CB -2.097 40.156 42.059 0.322 0.000 0.891 153 L HN 0.865 nan 8.230 nan 0.000 0.433 154 G N -1.376 107.543 108.800 0.199 0.000 2.507 154 G HA2 -0.302 3.659 3.960 0.000 0.000 0.221 154 G HA3 -0.302 3.659 3.960 0.000 0.000 0.221 154 G C 1.701 176.564 174.900 -0.060 0.000 1.119 154 G CA 1.140 46.297 45.100 0.095 0.000 0.751 154 G HN 0.583 nan 8.290 nan 0.000 0.574 155 A N 0.363 123.113 122.820 -0.116 0.000 1.883 155 A HA -0.146 4.174 4.320 0.000 0.000 0.217 155 A C 2.194 179.611 177.584 -0.277 0.000 1.186 155 A CA 1.839 53.729 52.037 -0.244 0.000 0.624 155 A CB -0.719 18.043 19.000 -0.397 0.000 0.822 155 A HN 0.455 nan 8.150 nan 0.000 0.444 156 H N -0.579 118.350 119.070 -0.234 0.000 2.495 156 H HA 0.131 4.687 4.556 0.000 0.000 0.287 156 H C 2.455 177.667 175.328 -0.193 0.000 1.033 156 H CA 0.967 56.840 56.048 -0.291 0.000 1.307 156 H CB -0.478 28.869 29.762 -0.692 0.000 1.401 156 H HN 0.541 nan 8.280 nan 0.000 0.555 157 A N 1.153 123.904 122.820 -0.116 0.000 1.877 157 A HA -0.088 4.232 4.320 0.000 0.000 0.216 157 A C 2.679 180.181 177.584 -0.137 0.000 1.186 157 A CA 1.704 53.628 52.037 -0.188 0.000 0.620 157 A CB -0.748 18.045 19.000 -0.345 0.000 0.822 157 A HN 0.409 nan 8.150 nan 0.000 0.443 158 A N -0.583 122.160 122.820 -0.129 0.000 1.969 158 A HA 0.173 4.493 4.320 0.000 0.000 0.218 158 A C 2.353 179.900 177.584 -0.062 0.000 1.169 158 A CA 1.736 53.706 52.037 -0.112 0.000 0.635 158 A CB -1.258 17.672 19.000 -0.117 0.000 0.810 158 A HN 0.724 nan 8.150 nan 0.000 0.445 159 G N -0.417 108.360 108.800 -0.039 0.000 2.432 159 G HA2 -0.217 3.743 3.960 0.000 0.000 0.219 159 G HA3 -0.217 3.743 3.960 0.000 0.000 0.219 159 G C 1.475 176.403 174.900 0.047 0.000 1.135 159 G CA 1.350 46.459 45.100 0.015 0.000 0.767 159 G HN 0.529 nan 8.290 nan 0.000 0.550 160 E N 1.144 121.372 120.200 0.048 0.000 2.028 160 E HA 0.094 4.444 4.350 0.000 0.000 0.190 160 E C 2.792 179.424 176.600 0.053 0.000 0.984 160 E CA 1.330 57.780 56.400 0.083 0.000 0.800 160 E CB -0.814 28.932 29.700 0.076 0.000 0.758 160 E HN 0.210 nan 8.360 nan 0.000 0.448 161 A N 0.315 123.134 122.820 -0.001 0.000 1.903 161 A HA -0.194 4.126 4.320 0.000 0.000 0.219 161 A C 2.472 180.065 177.584 0.015 0.000 1.191 161 A CA 2.363 54.392 52.037 -0.014 0.000 0.638 161 A CB -1.499 17.450 19.000 -0.086 0.000 0.823 161 A HN 0.423 nan 8.150 nan 0.000 0.451 162 G N -1.429 107.381 108.800 0.016 0.000 2.421 162 G HA2 -0.180 3.780 3.960 0.000 0.000 0.217 162 G HA3 -0.180 3.780 3.960 0.000 0.000 0.217 162 G C 1.696 176.629 174.900 0.056 0.000 1.143 162 G CA 0.872 45.995 45.100 0.038 0.000 0.784 162 G HN 0.548 nan 8.290 nan 0.000 0.541 163 R N 0.350 120.888 120.500 0.063 0.000 2.073 163 R HA -0.006 4.334 4.340 0.000 0.000 0.234 163 R C 2.736 179.083 176.300 0.079 0.000 1.134 163 R CA 1.105 57.251 56.100 0.077 0.000 0.952 163 R CB -0.183 30.178 30.300 0.103 0.000 0.850 163 R HN 0.278 nan 8.270 nan 0.000 0.433 164 R N -0.481 120.067 120.500 0.081 0.000 2.073 164 R HA -0.050 4.290 4.340 0.000 0.000 0.229 164 R C 2.089 178.433 176.300 0.072 0.000 1.120 164 R CA 1.789 57.935 56.100 0.077 0.000 0.967 164 R CB -0.404 29.945 30.300 0.081 0.000 0.862 164 R HN 0.352 nan 8.270 nan 0.000 0.436 165 T N -0.813 113.784 114.554 0.072 0.000 3.155 165 T HA -0.037 4.313 4.350 0.000 0.000 0.264 165 T C 0.484 175.226 174.700 0.070 0.000 1.160 165 T CA 0.071 62.216 62.100 0.075 0.000 1.075 165 T CB -0.463 68.453 68.868 0.079 0.000 0.921 165 T HN 0.244 nan 8.240 nan 0.000 0.533 166 N N 1.539 120.278 118.700 0.066 0.000 2.688 166 N HA -0.166 4.574 4.740 0.000 0.000 0.258 166 N C 0.780 176.329 175.510 0.066 0.000 1.016 166 N CA 0.671 53.758 53.050 0.063 0.000 0.747 166 N CB -1.464 37.056 38.487 0.056 0.000 0.895 166 N HN 0.956 nan 8.380 nan 0.000 0.543 167 G N -0.008 108.834 108.800 0.070 0.000 2.395 167 G HA2 -0.356 3.604 3.960 0.000 0.000 0.300 167 G HA3 -0.356 3.604 3.960 0.000 0.000 0.300 167 G C 0.937 175.887 174.900 0.084 0.000 0.998 167 G CA 1.250 46.398 45.100 0.080 0.000 1.046 167 G HN 0.714 nan 8.290 nan 0.000 0.513 168 T N -2.381 112.221 114.554 0.080 0.000 3.014 168 T HA 0.386 4.737 4.350 0.000 0.000 0.250 168 T C 1.396 176.148 174.700 0.087 0.000 1.060 168 T CA -0.104 62.043 62.100 0.078 0.000 1.040 168 T CB 0.579 69.489 68.868 0.070 0.000 0.971 168 T HN 0.431 nan 8.240 nan 0.000 0.497 169 I N 2.711 123.339 120.570 0.097 0.000 2.775 169 I HA 0.093 4.263 4.170 0.000 0.000 0.290 169 I C 2.030 178.221 176.117 0.123 0.000 1.203 169 I CA 0.200 61.568 61.300 0.113 0.000 1.433 169 I CB 0.689 38.753 38.000 0.107 0.000 1.354 169 I HN 0.321 nan 8.210 nan 0.000 0.579 170 G N 6.660 115.539 108.800 0.132 0.000 2.480 170 G HA2 -0.194 3.766 3.960 0.000 0.000 0.216 170 G HA3 -0.194 3.766 3.960 0.000 0.000 0.216 170 G C 0.774 175.787 174.900 0.190 0.000 1.200 170 G CA 0.523 45.709 45.100 0.143 0.000 0.782 170 G HN 0.659 nan 8.290 nan 0.000 0.554 171 R N -0.977 119.652 120.500 0.214 0.000 2.584 171 R HA 0.482 4.822 4.340 0.000 0.000 0.276 171 R C -1.581 174.831 176.300 0.187 0.000 1.046 171 R CA -0.762 55.459 56.100 0.202 0.000 0.906 171 R CB 1.319 31.760 30.300 0.236 0.000 1.215 171 R HN 0.007 nan 8.270 nan 0.000 0.449 172 I N 2.166 122.761 120.570 0.041 0.000 2.648 172 I HA 0.458 4.628 4.170 0.000 0.000 0.304 172 I C -0.175 175.911 176.117 -0.051 0.000 1.009 172 I CA -0.692 60.598 61.300 -0.017 0.000 1.114 172 I CB 2.031 40.005 38.000 -0.045 0.000 1.293 172 I HN 0.653 nan 8.210 nan 0.000 0.449 173 T N 3.085 117.585 114.554 -0.089 0.000 2.881 173 T HA 0.543 4.893 4.350 0.000 0.000 0.291 173 T C 0.027 174.648 174.700 -0.132 0.000 0.990 173 T CA -0.567 61.489 62.100 -0.072 0.000 0.976 173 T CB 1.683 70.560 68.868 0.015 0.000 0.970 173 T HN 0.850 nan 8.240 nan 0.000 0.438 174 G N 2.760 111.477 108.800 -0.138 0.000 2.322 174 G HA2 0.599 4.559 3.960 0.000 0.000 0.309 174 G HA3 0.599 4.559 3.960 0.000 0.000 0.309 174 G C -0.519 174.296 174.900 -0.142 0.000 1.121 174 G CA -0.556 44.442 45.100 -0.170 0.000 0.886 174 G HN 0.705 nan 8.290 nan 0.000 0.447 175 L N 2.959 124.129 121.223 -0.089 0.000 2.335 175 L HA 0.296 4.636 4.340 0.000 0.000 0.268 175 L C -0.140 176.750 176.870 0.032 0.000 1.037 175 L CA -0.570 54.237 54.840 -0.055 0.000 0.895 175 L CB 0.877 42.897 42.059 -0.064 0.000 1.266 175 L HN 0.616 nan 8.230 nan 0.000 0.439 176 D N 1.700 122.059 120.400 -0.068 0.000 2.897 176 D HA -0.093 4.547 4.640 0.000 0.000 0.250 176 D C -2.413 173.918 176.300 0.052 0.000 1.086 176 D CA -0.116 53.884 54.000 0.000 0.000 0.799 176 D CB -0.131 40.761 40.800 0.154 0.000 1.043 176 D HN 0.189 nan 8.370 nan 0.000 0.427 177 P HA 0.195 nan 4.420 nan 0.000 0.256 177 P C -0.280 177.065 177.300 0.074 0.000 1.173 177 P CA 0.412 63.366 63.100 -0.243 0.000 0.768 177 P CB 0.593 32.051 31.700 -0.404 0.000 0.758 178 A N 3.692 126.647 122.820 0.225 0.000 2.520 178 A HA -0.039 4.281 4.320 0.000 0.000 0.235 178 A C 1.530 179.402 177.584 0.480 0.000 1.065 178 A CA 0.127 52.454 52.037 0.484 0.000 0.764 178 A CB -0.062 19.359 19.000 0.702 0.000 1.002 178 A HN 0.639 nan 8.150 nan 0.000 0.502 179 E N 1.456 121.847 120.200 0.319 0.000 2.030 179 E HA 0.003 4.353 4.350 0.000 0.000 0.189 179 E C -1.482 175.243 176.600 0.208 0.000 0.974 179 E CA 0.037 56.567 56.400 0.217 0.000 0.807 179 E CB -0.675 29.052 29.700 0.045 0.000 0.771 179 E HN 0.584 nan 8.360 nan 0.000 0.451 180 P HA -0.054 nan 4.420 nan 0.000 0.262 180 P C -0.401 177.032 177.300 0.221 0.000 1.182 180 P CA 0.342 63.446 63.100 0.006 0.000 0.761 180 P CB 0.444 31.948 31.700 -0.326 0.000 0.795 181 C N 0.832 120.089 119.300 -0.073 0.000 4.933 181 C HA -0.181 4.279 4.460 0.000 0.000 0.249 181 C C 1.219 175.698 174.990 -0.853 0.000 1.406 181 C CA 0.625 59.377 59.018 -0.443 0.000 1.505 181 C CB -3.123 24.290 27.740 -0.545 0.000 1.870 181 C HN 0.637 nan 8.230 nan 0.000 0.651 182 F N -0.525 119.386 119.950 -0.065 0.000 2.778 182 F HA 0.252 4.779 4.527 0.000 0.000 0.314 182 F C 1.189 176.942 175.800 -0.077 0.000 1.073 182 F CA 0.328 58.228 58.000 -0.167 0.000 1.218 182 F CB -0.057 38.698 39.000 -0.408 0.000 1.037 182 F HN 0.231 nan 8.300 nan 0.000 0.594 183 Q N 0.614 120.486 119.800 0.120 0.000 2.296 183 Q HA 0.407 4.747 4.340 0.000 0.000 0.262 183 Q C 1.209 177.230 176.000 0.035 0.000 0.981 183 Q CA 0.946 56.809 55.803 0.100 0.000 0.905 183 Q CB 0.830 29.624 28.738 0.094 0.000 1.186 183 Q HN 0.511 nan 8.270 nan 0.000 0.399 184 G N 2.551 111.374 108.800 0.038 0.000 2.189 184 G HA2 -0.343 3.617 3.960 0.000 0.000 0.267 184 G HA3 -0.343 3.617 3.960 0.000 0.000 0.267 184 G C 0.239 175.122 174.900 -0.029 0.000 0.975 184 G CA 0.632 45.736 45.100 0.006 0.000 0.644 184 G HN 0.862 nan 8.290 nan 0.000 0.537 185 T N -0.466 114.059 114.554 -0.048 0.000 2.898 185 T HA 0.572 4.922 4.350 0.000 0.000 0.301 185 T C -1.782 172.862 174.700 -0.093 0.000 1.049 185 T CA -1.048 60.990 62.100 -0.104 0.000 1.095 185 T CB 1.920 70.691 68.868 -0.162 0.000 0.976 185 T HN 0.103 nan 8.240 nan 0.000 0.539 186 P HA 0.227 nan 4.420 nan 0.000 0.271 186 P C 0.592 177.830 177.300 -0.104 0.000 1.233 186 P CA -0.418 62.614 63.100 -0.114 0.000 0.789 186 P CB 0.363 31.973 31.700 -0.150 0.000 0.951 187 E N 0.009 120.168 120.200 -0.068 0.000 2.171 187 E HA -0.206 4.144 4.350 0.000 0.000 0.197 187 E C 1.622 178.193 176.600 -0.048 0.000 0.997 187 E CA 0.917 57.294 56.400 -0.038 0.000 0.810 187 E CB -0.568 29.120 29.700 -0.020 0.000 0.738 187 E HN 0.249 nan 8.360 nan 0.000 0.467 188 L N 0.039 121.192 121.223 -0.117 0.000 1.989 188 L HA -0.171 4.169 4.340 0.000 0.000 0.211 188 L C 2.107 178.846 176.870 -0.217 0.000 1.071 188 L CA 1.521 56.263 54.840 -0.163 0.000 0.749 188 L CB -0.411 41.463 42.059 -0.309 0.000 0.890 188 L HN 0.029 nan 8.230 nan 0.000 0.431 189 V N -0.022 119.674 119.914 -0.362 0.000 2.970 189 V HA -0.084 4.036 4.120 0.000 0.000 0.260 189 V C 1.254 177.383 176.094 0.058 0.000 1.100 189 V CA 1.247 63.374 62.300 -0.288 0.000 1.122 189 V CB -0.805 30.775 31.823 -0.404 0.000 0.721 189 V HN 0.599 nan 8.190 nan 0.000 0.483 190 R N -0.996 119.533 120.500 0.048 0.000 2.846 190 R HA 0.616 4.956 4.340 0.000 0.000 0.263 190 R C -1.101 175.303 176.300 0.173 0.000 1.080 190 R CA -1.030 55.129 56.100 0.098 0.000 0.961 190 R CB 1.228 31.569 30.300 0.068 0.000 1.231 190 R HN -0.021 nan 8.270 nan 0.000 0.465 191 L N 2.084 123.520 121.223 0.354 0.000 2.380 191 L HA 0.370 4.710 4.340 0.000 0.000 0.273 191 L C -0.860 176.054 176.870 0.074 0.000 1.138 191 L CA 0.748 55.677 54.840 0.149 0.000 0.832 191 L CB 0.700 42.765 42.059 0.011 0.000 1.124 191 L HN 0.838 nan 8.230 nan 0.000 0.454 192 D N 3.306 123.717 120.400 0.018 0.000 2.639 192 D HA 0.261 4.901 4.640 0.000 0.000 0.271 192 D C -2.719 173.540 176.300 -0.067 0.000 1.254 192 D CA -1.353 52.639 54.000 -0.012 0.000 0.810 192 D CB 1.702 42.506 40.800 0.007 0.000 1.351 192 D HN 0.207 nan 8.370 nan 0.000 0.427 193 P HA -0.092 nan 4.420 nan 0.000 0.220 193 P C 1.096 178.313 177.300 -0.137 0.000 1.144 193 P CA 1.502 64.408 63.100 -0.322 0.000 0.800 193 P CB 0.052 31.462 31.700 -0.483 0.000 0.772 194 S N -2.493 113.185 115.700 -0.036 0.000 2.671 194 S HA 0.060 4.530 4.470 0.000 0.000 0.220 194 S C 0.994 175.624 174.600 0.049 0.000 0.951 194 S CA 0.044 58.264 58.200 0.034 0.000 0.932 194 S CB -0.564 62.657 63.200 0.035 0.000 0.777 194 S HN 0.071 nan 8.310 nan 0.000 0.508 195 D N 1.874 122.295 120.400 0.035 0.000 2.340 195 D HA 0.486 5.126 4.640 0.000 0.000 0.220 195 D C 0.682 177.019 176.300 0.062 0.000 1.039 195 D CA 0.436 54.462 54.000 0.045 0.000 0.866 195 D CB 0.645 41.462 40.800 0.028 0.000 0.913 195 D HN 0.584 nan 8.370 nan 0.000 0.523 196 A N -0.283 122.592 122.820 0.091 0.000 2.564 196 A HA 0.341 4.661 4.320 0.000 0.000 0.291 196 A C 0.507 178.199 177.584 0.179 0.000 1.102 196 A CA -0.537 51.571 52.037 0.118 0.000 0.660 196 A CB 0.997 20.059 19.000 0.104 0.000 1.283 196 A HN -0.290 nan 8.150 nan 0.000 0.430 197 K N -0.593 119.914 120.400 0.179 0.000 2.097 197 K HA 0.046 4.367 4.320 0.000 0.000 0.205 197 K C -0.132 176.646 176.600 0.297 0.000 1.050 197 K CA 1.593 57.997 56.287 0.195 0.000 0.938 197 K CB -0.296 32.291 32.500 0.146 0.000 0.718 197 K HN 0.590 nan 8.250 nan 0.000 0.442 198 F N 0.125 120.163 119.950 0.146 0.000 2.569 198 F HA 0.392 4.919 4.527 0.000 0.000 0.312 198 F C -1.440 174.517 175.800 0.263 0.000 1.109 198 F CA -1.688 56.409 58.000 0.161 0.000 0.919 198 F CB 1.527 40.546 39.000 0.031 0.000 1.211 198 F HN -0.338 nan 8.300 nan 0.000 0.446 199 V N 5.560 125.369 119.914 -0.175 0.000 2.638 199 V HA 0.489 4.609 4.120 0.000 0.000 0.306 199 V C -1.369 174.481 176.094 -0.406 0.000 1.052 199 V CA -0.741 61.389 62.300 -0.284 0.000 0.885 199 V CB 1.944 33.699 31.823 -0.114 0.000 0.999 199 V HN 0.754 nan 8.190 nan 0.000 0.424 200 D N 3.395 123.558 120.400 -0.394 0.000 2.964 200 D HA 0.609 5.249 4.640 0.000 0.000 0.234 200 D C -1.321 174.953 176.300 -0.044 0.000 1.223 200 D CA -0.330 53.581 54.000 -0.149 0.000 0.889 200 D CB 2.525 43.291 40.800 -0.058 0.000 1.609 200 D HN 0.281 nan 8.370 nan 0.000 0.523 201 V N 1.594 121.496 119.914 -0.020 0.000 2.864 201 V HA 0.499 4.619 4.120 0.000 0.000 0.314 201 V C 0.177 176.245 176.094 -0.042 0.000 1.073 201 V CA -0.931 61.301 62.300 -0.112 0.000 0.956 201 V CB 2.184 33.845 31.823 -0.270 0.000 1.023 201 V HN 0.575 nan 8.190 nan 0.000 0.435 202 I N 3.109 123.620 120.570 -0.099 0.000 2.428 202 I HA 0.354 4.524 4.170 0.000 0.000 0.279 202 I C -0.089 175.938 176.117 -0.150 0.000 1.040 202 I CA -0.367 60.916 61.300 -0.028 0.000 1.171 202 I CB 0.445 38.451 38.000 0.011 0.000 1.312 202 I HN 0.642 nan 8.210 nan 0.000 0.470 203 H N 4.310 123.188 119.070 -0.319 0.000 2.652 203 H HA 0.172 4.729 4.556 0.000 0.000 0.349 203 H C 0.772 176.036 175.328 -0.106 0.000 1.099 203 H CA 0.367 56.251 56.048 -0.273 0.000 1.417 203 H CB 1.790 31.231 29.762 -0.536 0.000 1.457 203 H HN 0.671 nan 8.280 nan 0.000 0.568 204 T N -1.634 112.976 114.554 0.093 0.000 3.507 204 T HA -0.109 4.241 4.350 0.000 0.000 0.280 204 T C 0.877 175.627 174.700 0.083 0.000 0.976 204 T CA -0.182 61.957 62.100 0.066 0.000 1.096 204 T CB -0.086 68.746 68.868 -0.060 0.000 1.168 204 T HN 0.384 nan 8.240 nan 0.000 0.463 205 D N 2.190 122.649 120.400 0.097 0.000 2.881 205 D HA 0.327 4.967 4.640 0.000 0.000 0.240 205 D C 1.453 177.830 176.300 0.129 0.000 1.249 205 D CA -0.045 54.014 54.000 0.098 0.000 0.839 205 D CB -0.286 40.574 40.800 0.098 0.000 1.042 205 D HN 0.615 nan 8.370 nan 0.000 0.475 206 G N 0.124 109.023 108.800 0.166 0.000 3.094 206 G HA2 0.183 4.143 3.960 0.000 0.000 0.208 206 G HA3 0.183 4.143 3.960 0.000 0.000 0.208 206 G C 0.829 175.809 174.900 0.132 0.000 1.189 206 G CA 0.252 45.466 45.100 0.190 0.000 0.856 206 G HN 0.444 nan 8.290 nan 0.000 0.510 207 A N 0.419 123.298 122.820 0.099 0.000 2.409 207 A HA 0.519 4.839 4.320 0.000 0.000 0.246 207 A C -2.157 175.458 177.584 0.051 0.000 1.099 207 A CA -0.798 51.282 52.037 0.071 0.000 0.789 207 A CB 0.290 19.328 19.000 0.063 0.000 1.053 207 A HN 0.198 nan 8.150 nan 0.000 0.503 208 P HA 0.133 nan 4.420 nan 0.000 0.275 208 P C 0.787 178.072 177.300 -0.025 0.000 1.227 208 P CA -0.347 62.754 63.100 0.002 0.000 0.781 208 P CB 0.570 32.270 31.700 0.001 0.000 0.906 209 I N 4.244 124.766 120.570 -0.080 0.000 2.315 209 I HA -0.089 4.081 4.170 0.000 0.000 0.248 209 I C 0.054 176.098 176.117 -0.122 0.000 1.117 209 I CA 1.766 62.972 61.300 -0.157 0.000 1.404 209 I CB 0.216 38.031 38.000 -0.309 0.000 1.071 209 I HN 0.013 nan 8.210 nan 0.000 0.419 210 V N 3.109 122.967 119.914 -0.093 0.000 2.577 210 V HA 0.393 4.513 4.120 0.000 0.000 0.303 210 V C -1.816 174.254 176.094 -0.039 0.000 1.042 210 V CA -0.755 61.505 62.300 -0.067 0.000 0.872 210 V CB 1.420 33.197 31.823 -0.077 0.000 0.998 210 V HN 0.167 nan 8.190 nan 0.000 0.423 211 P HA 0.113 nan 4.420 nan 0.000 0.261 211 P C 0.093 177.390 177.300 -0.005 0.000 1.268 211 P CA 0.176 63.266 63.100 -0.016 0.000 0.833 211 P CB 0.293 31.988 31.700 -0.007 0.000 1.231 212 N N 0.154 118.853 118.700 -0.001 0.000 2.204 212 N HA 0.157 4.897 4.740 0.000 0.000 0.219 212 N C 0.282 175.818 175.510 0.044 0.000 1.151 212 N CA -0.438 52.625 53.050 0.022 0.000 0.867 212 N CB -0.592 37.911 38.487 0.027 0.000 1.043 212 N HN -0.204 nan 8.380 nan 0.000 0.516 213 L N -0.121 121.117 121.223 0.026 0.000 3.737 213 L HA -0.147 4.193 4.340 0.000 0.000 0.418 213 L C 0.771 177.732 176.870 0.152 0.000 1.216 213 L CA 0.742 55.633 54.840 0.084 0.000 0.915 213 L CB -2.100 40.109 42.059 0.250 0.000 1.834 213 L HN 0.434 nan 8.230 nan 0.000 0.943 214 G N -1.259 107.567 108.800 0.044 0.000 3.064 214 G HA2 0.239 4.199 3.960 0.000 0.000 0.286 214 G HA3 0.239 4.199 3.960 0.000 0.000 0.286 214 G C 0.796 175.706 174.900 0.015 0.000 0.834 214 G CA -0.455 44.680 45.100 0.058 0.000 1.856 214 G HN 0.341 nan 8.290 nan 0.000 0.559 215 F N 1.895 121.823 119.950 -0.037 0.000 2.250 215 F HA 0.016 4.543 4.527 0.000 0.000 0.301 215 F C 2.050 177.745 175.800 -0.174 0.000 1.077 215 F CA 0.996 58.886 58.000 -0.183 0.000 1.348 215 F CB 0.386 39.137 39.000 -0.414 0.000 1.040 215 F HN 0.407 nan 8.300 nan 0.000 0.509 216 G N -0.024 108.852 108.800 0.127 0.000 2.507 216 G HA2 0.396 4.356 3.960 0.000 0.000 0.271 216 G HA3 0.396 4.356 3.960 0.000 0.000 0.271 216 G C -0.451 174.551 174.900 0.169 0.000 1.189 216 G CA -0.778 44.423 45.100 0.168 0.000 0.859 216 G HN -0.024 nan 8.290 nan 0.000 0.542 217 M N 0.329 120.043 119.600 0.190 0.000 2.228 217 M HA 0.165 4.645 4.480 0.000 0.000 0.326 217 M C 1.030 177.531 176.300 0.335 0.000 1.122 217 M CA -0.153 55.279 55.300 0.220 0.000 1.161 217 M CB 1.471 34.202 32.600 0.218 0.000 1.437 217 M HN 0.503 nan 8.290 nan 0.000 0.465 218 S N -1.030 114.850 115.700 0.300 0.000 2.575 218 S HA 0.035 4.505 4.470 0.000 0.000 0.230 218 S C 0.356 175.121 174.600 0.275 0.000 1.062 218 S CA -0.371 58.009 58.200 0.299 0.000 0.913 218 S CB 0.128 63.436 63.200 0.180 0.000 0.837 218 S HN 0.760 nan 8.310 nan 0.000 0.487 219 Q N 2.132 122.088 119.800 0.259 0.000 2.421 219 Q HA 0.292 4.632 4.340 0.000 0.000 0.255 219 Q C -0.753 175.425 176.000 0.298 0.000 1.013 219 Q CA 0.006 55.937 55.803 0.213 0.000 0.895 219 Q CB 0.605 29.440 28.738 0.161 0.000 1.271 219 Q HN 0.088 nan 8.270 nan 0.000 0.460 220 V N 4.601 124.648 119.914 0.222 0.000 2.488 220 V HA 0.084 4.204 4.120 0.000 0.000 0.277 220 V C 0.614 176.806 176.094 0.163 0.000 1.046 220 V CA 0.256 62.700 62.300 0.240 0.000 0.986 220 V CB 1.194 33.129 31.823 0.185 0.000 0.989 220 V HN 0.773 nan 8.190 nan 0.000 0.475 221 V N 2.597 122.592 119.914 0.136 0.000 3.252 221 V HA 0.685 4.805 4.120 0.000 0.000 0.320 221 V C 0.489 176.569 176.094 -0.023 0.000 1.459 221 V CA 0.562 62.890 62.300 0.047 0.000 1.095 221 V CB 0.133 31.980 31.823 0.041 0.000 0.997 221 V HN 0.765 nan 8.190 nan 0.000 0.469 222 G N -0.424 108.365 108.800 -0.019 0.000 3.140 222 G HA2 0.534 4.494 3.960 0.000 0.000 0.271 222 G HA3 0.534 4.494 3.960 0.000 0.000 0.271 222 G C -0.265 174.608 174.900 -0.044 0.000 1.370 222 G CA -0.320 44.739 45.100 -0.068 0.000 1.014 222 G HN 0.323 nan 8.290 nan 0.000 0.541 223 H N -1.317 117.815 119.070 0.103 0.000 2.525 223 H HA 0.327 4.883 4.556 0.000 0.000 0.275 223 H C 0.349 175.796 175.328 0.198 0.000 0.984 223 H CA 0.476 56.635 56.048 0.186 0.000 1.264 223 H CB 0.208 30.149 29.762 0.298 0.000 1.432 223 H HN -0.080 nan 8.280 nan 0.000 0.549 224 L N 1.259 122.643 121.223 0.269 0.000 2.376 224 L HA 0.357 4.697 4.340 0.000 0.000 0.275 224 L C -1.172 175.616 176.870 -0.138 0.000 0.987 224 L CA -0.684 54.196 54.840 0.068 0.000 0.828 224 L CB 2.163 44.182 42.059 -0.067 0.000 1.249 224 L HN 0.052 nan 8.230 nan 0.000 0.409 225 D N 3.109 123.423 120.400 -0.144 0.000 2.453 225 D HA 0.422 5.062 4.640 0.000 0.000 0.238 225 D C -0.797 175.299 176.300 -0.341 0.000 1.088 225 D CA -0.143 53.754 54.000 -0.172 0.000 0.854 225 D CB 1.129 41.946 40.800 0.028 0.000 1.076 225 D HN 0.089 nan 8.370 nan 0.000 0.533 226 F N 1.735 121.645 119.950 -0.066 0.000 2.438 226 F HA 0.322 4.849 4.527 0.000 0.000 0.356 226 F C 0.348 175.994 175.800 -0.256 0.000 1.099 226 F CA -0.454 57.498 58.000 -0.079 0.000 1.185 226 F CB 0.392 39.341 39.000 -0.085 0.000 1.115 226 F HN 0.300 nan 8.300 nan 0.000 0.526 227 F N 4.650 124.481 119.950 -0.198 0.000 2.334 227 F HA 0.314 4.841 4.527 0.000 0.000 0.343 227 F C -2.084 173.609 175.800 -0.179 0.000 1.136 227 F CA -2.531 55.336 58.000 -0.221 0.000 1.237 227 F CB 0.085 38.820 39.000 -0.441 0.000 1.525 227 F HN 0.221 nan 8.300 nan 0.000 0.528 228 P HA -0.148 nan 4.420 nan 0.000 0.263 228 P C 0.053 177.324 177.300 -0.050 0.000 1.175 228 P CA 0.614 63.725 63.100 0.018 0.000 0.761 228 P CB 0.420 32.172 31.700 0.087 0.000 0.794 229 N N 1.651 120.257 118.700 -0.155 0.000 2.696 229 N HA -0.242 4.498 4.740 0.000 0.000 0.249 229 N C 0.805 175.897 175.510 -0.696 0.000 1.090 229 N CA 1.356 54.246 53.050 -0.266 0.000 0.716 229 N CB -1.748 36.760 38.487 0.035 0.000 1.020 229 N HN 0.924 nan 8.380 nan 0.000 0.548 230 G N -0.816 107.386 108.800 -0.997 0.000 2.212 230 G HA2 -0.072 3.888 3.960 0.000 0.000 0.255 230 G HA3 -0.072 3.888 3.960 0.000 0.000 0.255 230 G C 0.958 175.818 174.900 -0.067 0.000 1.062 230 G CA 0.649 45.346 45.100 -0.671 0.000 0.815 230 G HN 1.401 nan 8.290 nan 0.000 0.497 231 G N -2.769 106.087 108.800 0.093 0.000 2.380 231 G HA2 -0.088 3.872 3.960 0.000 0.000 0.298 231 G HA3 -0.088 3.872 3.960 0.000 0.000 0.298 231 G C 1.024 176.036 174.900 0.186 0.000 0.989 231 G CA 1.611 46.870 45.100 0.265 0.000 0.836 231 G HN 1.636 nan 8.290 nan 0.000 0.511 232 V N -1.805 118.172 119.914 0.105 0.000 3.474 232 V HA 0.239 4.359 4.120 0.000 0.000 0.195 232 V C 0.694 176.831 176.094 0.071 0.000 1.431 232 V CA 1.049 63.406 62.300 0.096 0.000 1.268 232 V CB 0.530 32.408 31.823 0.092 0.000 1.195 232 V HN 0.344 nan 8.190 nan 0.000 0.542 233 E N 1.092 121.333 120.200 0.068 0.000 2.199 233 E HA 0.602 4.952 4.350 0.000 0.000 0.269 233 E C -1.171 175.475 176.600 0.076 0.000 0.899 233 E CA -0.550 55.887 56.400 0.063 0.000 0.772 233 E CB 1.926 31.669 29.700 0.071 0.000 1.155 233 E HN 0.126 nan 8.360 nan 0.000 0.408 234 M N 3.100 122.742 119.600 0.070 0.000 2.404 234 M HA 0.362 4.842 4.480 0.000 0.000 0.338 234 M C -2.438 173.937 176.300 0.125 0.000 1.150 234 M CA -3.086 52.286 55.300 0.121 0.000 1.016 234 M CB 0.907 33.568 32.600 0.101 0.000 1.672 234 M HN 0.207 nan 8.290 nan 0.000 0.448 235 P HA 0.188 nan 4.420 nan 0.000 0.267 235 P C 0.745 178.137 177.300 0.154 0.000 1.209 235 P CA 0.813 64.003 63.100 0.150 0.000 0.763 235 P CB 0.645 32.445 31.700 0.166 0.000 0.816 236 G N 2.286 111.148 108.800 0.102 0.000 2.307 236 G HA2 -0.196 3.764 3.960 0.000 0.000 0.210 236 G HA3 -0.196 3.764 3.960 0.000 0.000 0.210 236 G C -0.072 174.856 174.900 0.047 0.000 1.005 236 G CA -0.332 44.819 45.100 0.086 0.000 0.634 236 G HN 0.623 nan 8.290 nan 0.000 0.496 237 c N 3.229 121.849 118.600 0.034 0.000 2.325 237 c HA 0.626 5.196 4.570 0.000 0.000 0.347 237 c C 0.692 174.773 174.090 -0.015 0.000 1.263 237 c CA -0.947 55.375 56.329 -0.012 0.000 1.806 237 c CB 0.267 42.753 42.510 -0.040 0.000 2.405 237 c HN 0.496 nan 8.230 nan 0.000 0.537 238 K N 2.518 122.900 120.400 -0.029 0.000 2.414 238 K HA 0.243 4.563 4.320 0.000 0.000 0.272 238 K C 0.145 176.721 176.600 -0.040 0.000 0.993 238 K CA 0.216 56.488 56.287 -0.025 0.000 0.964 238 K CB 0.257 32.740 32.500 -0.028 0.000 0.925 238 K HN 0.722 nan 8.250 nan 0.000 0.487 239 K N 1.253 121.643 120.400 -0.018 0.000 2.098 239 K HA 0.282 4.602 4.320 0.000 0.000 0.258 239 K C -0.504 176.091 176.600 -0.007 0.000 0.973 239 K CA -0.532 55.746 56.287 -0.015 0.000 0.898 239 K CB 0.954 33.460 32.500 0.010 0.000 1.057 239 K HN 0.375 nan 8.250 nan 0.000 0.447 240 N N 2.148 120.850 118.700 0.003 0.000 2.524 240 N HA 0.232 4.972 4.740 0.000 0.000 0.283 240 N C -0.374 175.165 175.510 0.049 0.000 1.142 240 N CA -0.482 52.593 53.050 0.041 0.000 0.984 240 N CB 0.726 39.281 38.487 0.114 0.000 1.155 240 N HN 0.471 nan 8.380 nan 0.000 0.467 241 I N 1.353 121.953 120.570 0.051 0.000 2.638 241 I HA 0.071 4.241 4.170 0.000 0.000 0.286 241 I C 1.189 177.331 176.117 0.042 0.000 1.088 241 I CA -0.390 60.934 61.300 0.041 0.000 1.397 241 I CB 0.377 38.398 38.000 0.035 0.000 1.414 241 I HN 0.188 nan 8.210 nan 0.000 0.566 242 L N 3.181 124.423 121.223 0.031 0.000 2.503 242 L HA 0.060 4.400 4.340 0.000 0.000 0.287 242 L C 0.511 177.393 176.870 0.020 0.000 1.252 242 L CA 0.994 55.848 54.840 0.025 0.000 0.835 242 L CB 0.584 42.654 42.059 0.019 0.000 1.099 242 L HN 0.808 nan 8.230 nan 0.000 0.516 243 S N 0.452 116.158 115.700 0.011 0.000 2.582 243 S HA 0.213 4.683 4.470 0.000 0.000 0.287 243 S C 0.121 174.717 174.600 -0.006 0.000 1.146 243 S CA -0.687 57.515 58.200 0.004 0.000 0.941 243 S CB 1.321 64.523 63.200 0.003 0.000 1.115 243 S HN 0.591 nan 8.310 nan 0.000 0.458 244 Q N 2.266 122.062 119.800 -0.007 0.000 2.444 244 Q HA 0.220 4.560 4.340 0.000 0.000 0.206 244 Q C 0.137 176.125 176.000 -0.020 0.000 0.948 244 Q CA 0.348 56.143 55.803 -0.013 0.000 0.946 244 Q CB -0.146 28.587 28.738 -0.010 0.000 1.027 244 Q HN 0.588 nan 8.270 nan 0.000 0.513 245 I N 0.414 120.973 120.570 -0.019 0.000 2.476 245 I HA 0.239 4.409 4.170 0.000 0.000 0.281 245 I C -1.393 174.706 176.117 -0.029 0.000 1.040 245 I CA -1.163 60.122 61.300 -0.024 0.000 1.094 245 I CB 1.567 39.558 38.000 -0.015 0.000 1.219 245 I HN -0.315 nan 8.210 nan 0.000 0.450 246 V N 6.275 126.159 119.914 -0.050 0.000 2.483 246 V HA 0.388 4.508 4.120 0.000 0.000 0.295 246 V C -0.288 175.765 176.094 -0.068 0.000 1.035 246 V CA -0.660 61.602 62.300 -0.065 0.000 0.896 246 V CB 1.720 33.483 31.823 -0.100 0.000 0.986 246 V HN 0.620 nan 8.190 nan 0.000 0.447 247 D N 3.678 124.048 120.400 -0.050 0.000 2.483 247 D HA 0.279 4.920 4.640 0.000 0.000 0.220 247 D C 1.052 177.324 176.300 -0.045 0.000 1.173 247 D CA 0.056 54.038 54.000 -0.030 0.000 0.964 247 D CB 0.405 41.205 40.800 0.001 0.000 1.046 247 D HN 0.461 nan 8.370 nan 0.000 0.517 248 I N 1.559 122.078 120.570 -0.083 0.000 2.202 248 I HA -0.231 3.939 4.170 0.000 0.000 0.242 248 I C 1.463 177.625 176.117 0.074 0.000 1.091 248 I CA 0.695 61.920 61.300 -0.126 0.000 1.368 248 I CB -0.019 37.799 38.000 -0.304 0.000 1.058 248 I HN 0.240 nan 8.210 nan 0.000 0.410 249 D N 1.285 121.763 120.400 0.130 0.000 2.133 249 D HA -0.163 4.477 4.640 0.000 0.000 0.195 249 D C 2.198 178.635 176.300 0.229 0.000 0.997 249 D CA 1.638 55.779 54.000 0.235 0.000 0.840 249 D CB -0.542 40.354 40.800 0.160 0.000 0.947 249 D HN 0.398 nan 8.370 nan 0.000 0.452 250 G N 0.236 109.115 108.800 0.131 0.000 2.408 250 G HA2 -0.187 3.773 3.960 0.000 0.000 0.217 250 G HA3 -0.187 3.773 3.960 0.000 0.000 0.217 250 G C 1.744 176.711 174.900 0.112 0.000 1.150 250 G CA 0.301 45.463 45.100 0.103 0.000 0.776 250 G HN 0.267 nan 8.290 nan 0.000 0.542 251 I N -0.893 119.734 120.570 0.094 0.000 2.179 251 I HA -0.148 4.022 4.170 0.000 0.000 0.242 251 I C 2.588 178.835 176.117 0.217 0.000 1.088 251 I CA 0.994 62.317 61.300 0.038 0.000 1.357 251 I CB -0.228 37.678 38.000 -0.158 0.000 1.051 251 I HN 0.341 nan 8.210 nan 0.000 0.409 252 W N 2.129 123.539 121.300 0.184 0.000 2.378 252 W HA -0.208 4.452 4.660 0.000 0.000 0.313 252 W C 2.284 178.907 176.519 0.173 0.000 1.197 252 W CA 1.711 59.229 57.345 0.289 0.000 1.304 252 W CB -0.068 29.605 29.460 0.355 0.000 1.148 252 W HN 0.110 nan 8.180 nan 0.000 0.494 253 E N -0.709 119.597 120.200 0.177 0.000 2.208 253 E HA 0.029 4.379 4.350 0.000 0.000 0.193 253 E C 1.370 177.947 176.600 -0.039 0.000 0.988 253 E CA 1.458 57.874 56.400 0.028 0.000 0.828 253 E CB -0.618 29.137 29.700 0.091 0.000 0.763 253 E HN 0.342 nan 8.360 nan 0.000 0.478 254 G N 0.193 109.011 108.800 0.031 0.000 2.167 254 G HA2 -0.239 3.721 3.960 0.000 0.000 0.194 254 G HA3 -0.239 3.721 3.960 0.000 0.000 0.194 254 G C 0.817 175.745 174.900 0.047 0.000 1.027 254 G CA 0.426 45.550 45.100 0.041 0.000 0.717 254 G HN 0.306 nan 8.290 nan 0.000 0.501 255 T N -2.298 112.291 114.554 0.058 0.000 3.009 255 T HA 0.344 4.694 4.350 0.000 0.000 0.258 255 T C 1.523 176.256 174.700 0.055 0.000 1.063 255 T CA 1.028 63.157 62.100 0.050 0.000 1.139 255 T CB 0.601 69.499 68.868 0.050 0.000 0.890 255 T HN 0.407 nan 8.240 nan 0.000 0.471 256 R N 1.640 122.179 120.500 0.066 0.000 2.523 256 R HA 0.579 4.919 4.340 0.000 0.000 0.229 256 R C -1.047 175.309 176.300 0.094 0.000 1.265 256 R CA -0.824 55.316 56.100 0.066 0.000 1.081 256 R CB -0.008 30.323 30.300 0.051 0.000 1.540 256 R HN 0.247 nan 8.270 nan 0.000 0.560 257 D N -0.837 119.630 120.400 0.111 0.000 2.272 257 D HA 0.463 5.103 4.640 0.000 0.000 0.247 257 D C -1.259 175.197 176.300 0.259 0.000 0.990 257 D CA -0.110 53.978 54.000 0.147 0.000 0.931 257 D CB 1.457 42.322 40.800 0.109 0.000 1.195 257 D HN 0.261 nan 8.370 nan 0.000 0.477 258 F N 0.388 120.362 119.950 0.041 0.000 2.639 258 F HA 0.443 4.970 4.527 0.000 0.000 0.326 258 F C -1.493 174.304 175.800 -0.005 0.000 1.150 258 F CA -0.859 57.148 58.000 0.012 0.000 1.057 258 F CB 1.122 40.116 39.000 -0.012 0.000 1.300 258 F HN 0.455 nan 8.300 nan 0.000 0.486 259 A N 4.174 126.776 122.820 -0.364 0.000 2.506 259 A HA 0.606 4.926 4.320 0.000 0.000 0.320 259 A C 0.523 177.466 177.584 -1.068 0.000 1.424 259 A CA 0.332 52.096 52.037 -0.454 0.000 1.044 259 A CB 0.472 19.304 19.000 -0.279 0.000 1.140 259 A HN 1.075 nan 8.150 nan 0.000 0.538 260 A N 1.636 123.975 122.820 -0.800 0.000 2.251 260 A HA 0.073 4.393 4.320 0.000 0.000 0.209 260 A C 1.885 179.207 177.584 -0.437 0.000 1.187 260 A CA 0.923 52.477 52.037 -0.804 0.000 0.823 260 A CB -0.849 17.954 19.000 -0.330 0.000 0.846 260 A HN 0.987 nan 8.150 nan 0.000 0.486 261 c N 0.220 118.610 118.600 -0.351 0.000 2.398 261 c HA -0.175 4.395 4.570 0.000 0.000 0.276 261 c C 2.513 176.445 174.090 -0.263 0.000 1.222 261 c CA 1.892 58.069 56.329 -0.253 0.000 1.746 261 c CB -1.266 41.138 42.510 -0.177 0.000 2.039 261 c HN 0.671 nan 8.230 nan 0.000 0.470 262 N N -0.312 118.251 118.700 -0.229 0.000 2.120 262 N HA -0.124 4.616 4.740 0.000 0.000 0.188 262 N C 1.624 177.052 175.510 -0.136 0.000 1.024 262 N CA 1.775 54.729 53.050 -0.160 0.000 0.852 262 N CB -0.812 37.623 38.487 -0.087 0.000 1.003 262 N HN 0.745 nan 8.380 nan 0.000 0.424 263 H N 0.617 119.541 119.070 -0.244 0.000 2.357 263 H HA 0.151 4.707 4.556 0.000 0.000 0.301 263 H C 1.841 177.034 175.328 -0.224 0.000 1.082 263 H CA 1.165 57.113 56.048 -0.166 0.000 1.342 263 H CB -0.324 29.342 29.762 -0.161 0.000 1.389 263 H HN 0.108 nan 8.280 nan 0.000 0.511 264 L N -0.335 120.651 121.223 -0.395 0.000 2.201 264 L HA -0.123 4.217 4.340 0.000 0.000 0.212 264 L C 2.616 178.732 176.870 -1.257 0.000 1.105 264 L CA 0.655 54.950 54.840 -0.909 0.000 0.775 264 L CB -0.369 41.298 42.059 -0.655 0.000 0.913 264 L HN 0.172 nan 8.230 nan 0.000 0.440 265 R N 0.641 120.620 120.500 -0.869 0.000 2.103 265 R HA -0.167 4.173 4.340 0.000 0.000 0.242 265 R C 2.546 178.121 176.300 -1.208 0.000 1.142 265 R CA 1.877 57.327 56.100 -1.083 0.000 0.960 265 R CB -1.073 28.635 30.300 -0.988 0.000 0.858 265 R HN 0.529 nan 8.270 nan 0.000 0.439 266 S N 0.785 115.991 115.700 -0.823 0.000 2.402 266 S HA -0.210 4.260 4.470 0.000 0.000 0.233 266 S C 1.956 176.224 174.600 -0.553 0.000 1.030 266 S CA 1.673 59.534 58.200 -0.565 0.000 1.003 266 S CB -0.750 62.272 63.200 -0.297 0.000 0.813 266 S HN 0.595 nan 8.310 nan 0.000 0.477 267 Y N 1.157 120.997 120.300 -0.766 0.000 2.475 267 Y HA 0.441 4.991 4.550 0.000 0.000 0.289 267 Y C 1.868 177.460 175.900 -0.512 0.000 1.121 267 Y CA -0.310 57.372 58.100 -0.696 0.000 1.257 267 Y CB -0.495 37.197 38.460 -1.281 0.000 1.026 267 Y HN 0.035 nan 8.280 nan 0.000 0.555 268 K N -0.116 119.902 120.400 -0.638 0.000 2.097 268 K HA -0.133 4.187 4.320 0.000 0.000 0.205 268 K C 1.633 177.981 176.600 -0.420 0.000 1.050 268 K CA 1.565 57.572 56.287 -0.466 0.000 0.938 268 K CB -0.395 31.707 32.500 -0.663 0.000 0.718 268 K HN 0.260 nan 8.250 nan 0.000 0.442 269 Y N -0.083 119.836 120.300 -0.635 0.000 2.114 269 Y HA -0.244 4.306 4.550 0.000 0.000 0.284 269 Y C 2.314 177.883 175.900 -0.551 0.000 1.143 269 Y CA 0.544 58.264 58.100 -0.633 0.000 1.135 269 Y CB -1.265 36.861 38.460 -0.557 0.000 0.980 269 Y HN 0.107 nan 8.280 nan 0.000 0.499 270 Y N 0.867 120.997 120.300 -0.285 0.000 2.151 270 Y HA -0.304 4.246 4.550 0.000 0.000 0.284 270 Y C 2.481 178.265 175.900 -0.192 0.000 1.166 270 Y CA 2.508 60.462 58.100 -0.245 0.000 1.163 270 Y CB -0.492 37.866 38.460 -0.170 0.000 0.974 270 Y HN 0.092 nan 8.280 nan 0.000 0.511 271 T N -0.224 114.336 114.554 0.011 0.000 2.708 271 T HA -0.202 4.148 4.350 0.000 0.000 0.266 271 T C 1.578 176.262 174.700 -0.027 0.000 1.037 271 T CA 1.545 63.652 62.100 0.013 0.000 1.146 271 T CB -0.390 68.516 68.868 0.064 0.000 0.865 271 T HN 0.418 nan 8.240 nan 0.000 0.435 272 D N 0.600 121.006 120.400 0.011 0.000 2.144 272 D HA -0.084 4.556 4.640 0.000 0.000 0.199 272 D C 2.382 178.743 176.300 0.102 0.000 0.984 272 D CA 1.033 55.120 54.000 0.145 0.000 0.834 272 D CB -0.186 40.847 40.800 0.389 0.000 0.955 272 D HN 0.326 nan 8.370 nan 0.000 0.465 273 S N 0.284 115.856 115.700 -0.214 0.000 2.387 273 S HA -0.171 4.299 4.470 0.000 0.000 0.230 273 S C 2.182 176.804 174.600 0.037 0.000 1.035 273 S CA 0.812 58.876 58.200 -0.227 0.000 1.014 273 S CB -0.300 62.506 63.200 -0.657 0.000 0.836 273 S HN 0.240 nan 8.310 nan 0.000 0.466 274 I N 1.547 122.070 120.570 -0.077 0.000 2.286 274 I HA -0.082 4.088 4.170 0.000 0.000 0.248 274 I C 1.748 178.047 176.117 0.303 0.000 1.115 274 I CA 1.263 62.591 61.300 0.046 0.000 1.392 274 I CB -0.238 37.664 38.000 -0.163 0.000 1.065 274 I HN 0.394 nan 8.210 nan 0.000 0.418 275 V N -2.727 117.309 119.914 0.203 0.000 3.099 275 V HA 0.357 4.477 4.120 0.000 0.000 0.356 275 V C 0.120 176.340 176.094 0.210 0.000 1.364 275 V CA -0.125 62.296 62.300 0.201 0.000 1.229 275 V CB -0.751 31.157 31.823 0.142 0.000 1.227 275 V HN 0.326 nan 8.190 nan 0.000 0.493 276 N N 2.275 121.126 118.700 0.252 0.000 2.722 276 N HA 0.318 5.058 4.740 0.000 0.000 0.242 276 N C -2.600 173.006 175.510 0.161 0.000 1.398 276 N CA -0.496 52.691 53.050 0.229 0.000 0.755 276 N CB 2.265 40.926 38.487 0.289 0.000 1.268 276 N HN 0.292 nan 8.380 nan 0.000 0.522 277 P HA 0.059 nan 4.420 nan 0.000 0.245 277 P C -0.070 177.114 177.300 -0.194 0.000 1.212 277 P CA 0.720 63.615 63.100 -0.341 0.000 0.774 277 P CB 0.330 31.437 31.700 -0.989 0.000 0.999 278 D N -2.691 117.696 120.400 -0.021 0.000 2.502 278 D HA 0.073 4.713 4.640 0.000 0.000 0.232 278 D C 1.922 178.140 176.300 -0.137 0.000 1.137 278 D CA 0.036 54.038 54.000 0.003 0.000 0.827 278 D CB -1.181 39.711 40.800 0.153 0.000 1.141 278 D HN -0.062 nan 8.370 nan 0.000 0.517 279 G N -0.220 108.454 108.800 -0.210 0.000 2.535 279 G HA2 -0.023 3.937 3.960 0.000 0.000 0.218 279 G HA3 -0.023 3.937 3.960 0.000 0.000 0.218 279 G C -0.254 174.004 174.900 -1.069 0.000 1.122 279 G CA 0.294 44.827 45.100 -0.945 0.000 0.769 279 G HN 0.223 nan 8.290 nan 0.000 0.549 280 F N 0.590 120.268 119.950 -0.453 0.000 2.676 280 F HA 0.653 5.181 4.527 0.000 0.000 0.371 280 F C 0.221 175.773 175.800 -0.413 0.000 1.141 280 F CA -1.539 56.205 58.000 -0.426 0.000 1.133 280 F CB 1.337 40.104 39.000 -0.388 0.000 1.376 280 F HN 0.086 nan 8.300 nan 0.000 0.491 281 A N 1.520 124.141 122.820 -0.331 0.000 2.305 281 A HA 0.809 5.129 4.320 0.000 0.000 0.322 281 A C 0.233 177.520 177.584 -0.494 0.000 1.187 281 A CA -0.563 51.233 52.037 -0.402 0.000 0.825 281 A CB 0.696 19.406 19.000 -0.484 0.000 1.164 281 A HN 0.775 nan 8.150 nan 0.000 0.498 282 G N 0.927 109.517 108.800 -0.349 0.000 2.335 282 G HA2 0.568 4.528 3.960 0.000 0.000 0.316 282 G HA3 0.568 4.528 3.960 0.000 0.000 0.316 282 G C -0.922 173.947 174.900 -0.052 0.000 1.129 282 G CA -0.305 44.757 45.100 -0.063 0.000 0.899 282 G HN 0.404 nan 8.290 nan 0.000 0.448 283 F N 3.011 123.223 119.950 0.437 0.000 2.408 283 F HA 0.352 4.879 4.527 0.000 0.000 0.344 283 F C -1.472 174.584 175.800 0.427 0.000 1.112 283 F CA -2.830 55.425 58.000 0.424 0.000 1.096 283 F CB 2.242 41.535 39.000 0.488 0.000 1.129 283 F HN 0.258 nan 8.300 nan 0.000 0.486 284 P HA -0.027 nan 4.420 nan 0.000 0.252 284 P C 0.041 177.452 177.300 0.186 0.000 1.635 284 P CA 0.311 63.427 63.100 0.027 0.000 1.206 284 P CB 0.016 31.706 31.700 -0.017 0.000 1.911 285 c N 2.454 121.255 118.600 0.335 0.000 2.536 285 c HA 0.686 5.256 4.570 0.000 0.000 0.385 285 c C 1.891 176.029 174.090 0.079 0.000 2.253 285 c CA 0.189 56.633 56.329 0.191 0.000 1.823 285 c CB 0.740 43.346 42.510 0.159 0.000 2.000 285 c HN 0.504 nan 8.230 nan 0.000 0.444 286 A N 0.307 123.100 122.820 -0.044 0.000 2.508 286 A HA 0.590 4.910 4.320 0.000 0.000 0.257 286 A C -0.008 177.495 177.584 -0.135 0.000 1.226 286 A CA 0.639 52.657 52.037 -0.031 0.000 0.947 286 A CB -0.269 18.715 19.000 -0.026 0.000 1.079 286 A HN 1.341 nan 8.150 nan 0.000 0.531 287 S N -2.804 112.622 115.700 -0.458 0.000 2.714 287 S HA 0.169 4.639 4.470 0.000 0.000 0.284 287 S C -0.133 173.982 174.600 -0.808 0.000 1.019 287 S CA -0.308 57.567 58.200 -0.543 0.000 0.856 287 S CB -0.149 62.932 63.200 -0.199 0.000 1.075 287 S HN 0.351 nan 8.310 nan 0.000 0.455 288 Y N 1.764 121.612 120.300 -0.753 0.000 2.314 288 Y HA -0.109 4.441 4.550 0.000 0.000 0.293 288 Y C 1.904 177.769 175.900 -0.057 0.000 1.129 288 Y CA 1.907 59.783 58.100 -0.374 0.000 1.201 288 Y CB -0.196 38.254 38.460 -0.017 0.000 0.999 288 Y HN 0.771 nan 8.280 nan 0.000 0.541 289 N N -0.168 118.480 118.700 -0.086 0.000 2.039 289 N HA -0.216 4.524 4.740 0.000 0.000 0.193 289 N C 1.834 177.281 175.510 -0.106 0.000 1.044 289 N CA 2.001 54.984 53.050 -0.112 0.000 0.847 289 N CB -0.786 37.670 38.487 -0.052 0.000 1.030 289 N HN 0.152 nan 8.380 nan 0.000 0.422 290 V N 0.807 120.666 119.914 -0.092 0.000 2.278 290 V HA -0.293 3.827 4.120 0.000 0.000 0.251 290 V C 1.942 178.011 176.094 -0.041 0.000 1.062 290 V CA 1.869 64.129 62.300 -0.066 0.000 1.038 290 V CB -0.727 31.060 31.823 -0.061 0.000 0.646 290 V HN 0.315 nan 8.190 nan 0.000 0.447 291 F N 1.850 121.675 119.950 -0.208 0.000 2.095 291 F HA -0.254 4.273 4.527 0.000 0.000 0.298 291 F C 2.695 178.398 175.800 -0.161 0.000 1.104 291 F CA 2.250 60.167 58.000 -0.138 0.000 1.232 291 F CB -0.600 38.354 39.000 -0.077 0.000 0.987 291 F HN 0.312 nan 8.300 nan 0.000 0.475 292 T N -1.417 113.075 114.554 -0.103 0.000 3.007 292 T HA 0.082 4.432 4.350 0.000 0.000 0.270 292 T C 1.288 175.867 174.700 -0.201 0.000 1.107 292 T CA 0.533 62.497 62.100 -0.227 0.000 1.118 292 T CB -0.764 67.928 68.868 -0.294 0.000 0.889 292 T HN 0.312 nan 8.240 nan 0.000 0.506 293 A N 2.107 124.831 122.820 -0.159 0.000 3.258 293 A HA 0.376 4.696 4.320 0.000 0.000 0.275 293 A C 0.570 178.078 177.584 -0.125 0.000 1.452 293 A CA -0.766 51.203 52.037 -0.114 0.000 1.120 293 A CB -0.949 18.005 19.000 -0.077 0.000 1.107 293 A HN 0.394 nan 8.150 nan 0.000 0.651 294 N N 0.290 118.875 118.700 -0.191 0.000 2.730 294 N HA -0.214 4.526 4.740 0.000 0.000 0.266 294 N C 0.612 176.033 175.510 -0.149 0.000 0.949 294 N CA 1.547 54.465 53.050 -0.220 0.000 0.829 294 N CB -0.356 38.029 38.487 -0.171 0.000 0.916 294 N HN 0.760 nan 8.380 nan 0.000 0.558 295 K N -1.107 119.216 120.400 -0.128 0.000 2.402 295 K HA 0.221 4.541 4.320 0.000 0.000 0.203 295 K C -0.532 176.052 176.600 -0.028 0.000 1.077 295 K CA 0.208 56.460 56.287 -0.059 0.000 1.051 295 K CB 0.718 33.193 32.500 -0.043 0.000 0.907 295 K HN 0.278 nan 8.250 nan 0.000 0.554 296 c N 1.123 119.702 118.600 -0.034 0.000 2.322 296 c HA 0.695 5.265 4.570 0.000 0.000 0.324 296 c C -1.062 172.981 174.090 -0.079 0.000 1.249 296 c CA -0.967 55.382 56.329 0.033 0.000 1.453 296 c CB -0.756 41.861 42.510 0.179 0.000 2.145 296 c HN 0.395 nan 8.230 nan 0.000 0.466 297 F N 4.704 124.507 119.950 -0.245 0.000 2.690 297 F HA 0.370 4.897 4.527 0.000 0.000 0.314 297 F C -2.351 173.349 175.800 -0.167 0.000 1.057 297 F CA -0.622 57.130 58.000 -0.412 0.000 0.998 297 F CB 0.898 39.621 39.000 -0.462 0.000 1.249 297 F HN 0.526 nan 8.300 nan 0.000 0.486 298 P HA 0.234 nan 4.420 nan 0.000 0.296 298 P C -0.286 176.827 177.300 -0.311 0.000 1.295 298 P CA -0.207 62.271 63.100 -1.036 0.000 0.754 298 P CB 0.438 31.793 31.700 -0.575 0.000 1.311 299 c N 0.263 118.842 118.600 -0.035 0.000 2.634 299 c HA 0.142 4.712 4.570 0.000 0.000 0.417 299 c C -1.571 172.583 174.090 0.107 0.000 1.334 299 c CA -0.467 55.974 56.329 0.187 0.000 1.829 299 c CB -1.445 41.153 42.510 0.147 0.000 2.665 299 c HN 0.502 nan 8.230 nan 0.000 0.614 300 P HA 0.059 nan 4.420 nan 0.000 0.272 300 P C 0.821 178.189 177.300 0.114 0.000 1.248 300 P CA 0.207 63.385 63.100 0.129 0.000 0.799 300 P CB 0.403 32.200 31.700 0.163 0.000 0.997 301 S N -0.237 115.518 115.700 0.092 0.000 2.381 301 S HA -0.158 4.312 4.470 0.000 0.000 0.230 301 S C 1.320 175.961 174.600 0.068 0.000 1.052 301 S CA 1.851 60.093 58.200 0.070 0.000 1.068 301 S CB -1.151 62.084 63.200 0.057 0.000 0.918 301 S HN 0.746 nan 8.310 nan 0.000 0.448 302 G N 0.780 109.630 108.800 0.083 0.000 2.955 302 G HA2 0.542 4.502 3.960 0.000 0.000 0.336 302 G HA3 0.542 4.502 3.960 0.000 0.000 0.336 302 G C 0.375 175.369 174.900 0.158 0.000 1.264 302 G CA -0.136 45.004 45.100 0.067 0.000 1.096 302 G HN 0.617 nan 8.290 nan 0.000 0.486 303 G N 0.263 109.153 108.800 0.149 0.000 2.894 303 G HA2 -0.223 3.737 3.960 0.000 0.000 0.562 303 G HA3 -0.223 3.737 3.960 0.000 0.000 0.562 303 G C 0.449 175.490 174.900 0.235 0.000 1.424 303 G CA 0.190 45.399 45.100 0.181 0.000 0.958 303 G HN 0.953 nan 8.290 nan 0.000 0.555 304 c N 1.228 119.894 118.600 0.111 0.000 2.351 304 c HA 0.697 5.267 4.570 0.000 0.000 0.359 304 c C -1.606 172.391 174.090 -0.156 0.000 1.193 304 c CA -0.681 55.637 56.329 -0.019 0.000 2.270 304 c CB 1.264 43.653 42.510 -0.202 0.000 2.369 304 c HN 0.719 nan 8.230 nan 0.000 0.553 305 P HA 0.232 nan 4.420 nan 0.000 0.288 305 P C -1.142 175.973 177.300 -0.309 0.000 1.267 305 P CA -0.400 62.395 63.100 -0.508 0.000 0.815 305 P CB 0.458 31.556 31.700 -1.003 0.000 0.989 306 Q N 2.364 122.028 119.800 -0.227 0.000 2.286 306 Q HA 0.149 4.489 4.340 0.000 0.000 0.267 306 Q C 0.214 175.834 176.000 -0.633 0.000 1.028 306 Q CA 0.125 55.758 55.803 -0.284 0.000 0.901 306 Q CB 0.467 29.141 28.738 -0.107 0.000 1.183 306 Q HN 0.575 nan 8.270 nan 0.000 0.392 307 M N 1.523 120.575 119.600 -0.913 0.000 2.239 307 M HA 0.357 4.837 4.480 0.000 0.000 0.348 307 M C 0.613 176.449 176.300 -0.773 0.000 1.239 307 M CA 1.238 55.634 55.300 -1.507 0.000 1.114 307 M CB 0.401 32.361 32.600 -1.065 0.000 1.641 307 M HN 0.750 nan 8.290 nan 0.000 0.453 308 G N 2.245 110.700 108.800 -0.575 0.000 2.503 308 G HA2 -0.330 3.630 3.960 0.000 0.000 0.235 308 G HA3 -0.330 3.630 3.960 0.000 0.000 0.235 308 G C 0.199 174.919 174.900 -0.300 0.000 1.179 308 G CA 0.483 45.373 45.100 -0.350 0.000 0.944 308 G HN 1.070 nan 8.290 nan 0.000 0.580 309 H N 0.112 118.665 119.070 -0.862 0.000 2.431 309 H HA -0.061 4.495 4.556 0.000 0.000 0.297 309 H C 2.155 177.115 175.328 -0.614 0.000 1.115 309 H CA 2.789 58.371 56.048 -0.777 0.000 1.277 309 H CB -0.235 28.892 29.762 -1.060 0.000 1.372 309 H HN 0.484 nan 8.280 nan 0.000 0.516 310 Y N -1.149 118.972 120.300 -0.297 0.000 2.457 310 Y HA 0.357 4.908 4.550 0.000 0.000 0.263 310 Y C 2.236 178.043 175.900 -0.155 0.000 1.164 310 Y CA 0.395 58.327 58.100 -0.280 0.000 1.274 310 Y CB -0.102 38.237 38.460 -0.202 0.000 1.097 310 Y HN 0.272 nan 8.280 nan 0.000 0.523 311 A N 0.277 123.088 122.820 -0.014 0.000 2.131 311 A HA -0.233 4.087 4.320 0.000 0.000 0.220 311 A C 1.544 179.215 177.584 0.146 0.000 1.158 311 A CA 1.939 54.043 52.037 0.112 0.000 0.665 311 A CB -0.636 18.544 19.000 0.301 0.000 0.795 311 A HN 0.533 nan 8.150 nan 0.000 0.460 312 D N -0.340 120.123 120.400 0.105 0.000 2.264 312 D HA -0.143 4.497 4.640 0.000 0.000 0.208 312 D C 1.805 178.050 176.300 -0.091 0.000 0.966 312 D CA 0.955 54.947 54.000 -0.013 0.000 0.864 312 D CB -0.326 40.474 40.800 -0.000 0.000 0.933 312 D HN 0.479 nan 8.370 nan 0.000 0.499 313 R N -0.779 119.711 120.500 -0.018 0.000 2.240 313 R HA 0.022 4.362 4.340 0.000 0.000 0.203 313 R C 0.162 176.460 176.300 -0.005 0.000 1.011 313 R CA -0.206 55.885 56.100 -0.016 0.000 1.007 313 R CB -0.246 30.067 30.300 0.022 0.000 0.911 313 R HN 0.344 nan 8.270 nan 0.000 0.468 314 Y N 4.250 124.474 120.300 -0.126 0.000 2.677 314 Y HA -0.005 4.545 4.550 0.000 0.000 0.335 314 Y C -1.329 174.485 175.900 -0.142 0.000 1.162 314 Y CA -1.723 56.305 58.100 -0.121 0.000 1.483 314 Y CB 0.840 39.223 38.460 -0.128 0.000 1.209 314 Y HN -0.030 nan 8.280 nan 0.000 0.528 315 P HA -0.081 nan 4.420 nan 0.000 0.225 315 P C 0.647 177.576 177.300 -0.619 0.000 1.148 315 P CA 1.484 64.308 63.100 -0.460 0.000 0.779 315 P CB 0.250 31.767 31.700 -0.304 0.000 0.780 316 G N 0.768 108.892 108.800 -1.126 0.000 3.936 316 G HA2 0.061 4.021 3.960 0.000 0.000 0.296 316 G HA3 0.061 4.021 3.960 0.000 0.000 0.296 316 G C 1.187 175.976 174.900 -0.185 0.000 1.121 316 G CA -0.308 44.475 45.100 -0.529 0.000 0.899 316 G HN 0.310 nan 8.290 nan 0.000 0.542 317 K N -0.238 120.058 120.400 -0.172 0.000 2.209 317 K HA -0.090 4.230 4.320 0.000 0.000 0.204 317 K C 1.254 177.847 176.600 -0.011 0.000 1.048 317 K CA 1.645 57.960 56.287 0.048 0.000 0.940 317 K CB -0.340 31.853 32.500 -0.512 0.000 0.729 317 K HN 0.192 nan 8.250 nan 0.000 0.451 318 T N -1.673 112.797 114.554 -0.141 0.000 3.243 318 T HA 0.241 4.591 4.350 0.000 0.000 0.264 318 T C 0.598 175.295 174.700 -0.005 0.000 1.000 318 T CA -0.630 61.365 62.100 -0.174 0.000 0.901 318 T CB 0.109 68.807 68.868 -0.282 0.000 1.083 318 T HN 0.054 nan 8.240 nan 0.000 0.559 319 N N 1.758 120.492 118.700 0.057 0.000 2.457 319 N HA 0.133 4.873 4.740 0.000 0.000 0.180 319 N C -0.088 175.491 175.510 0.115 0.000 1.050 319 N CA 0.596 53.688 53.050 0.069 0.000 0.906 319 N CB 0.163 38.686 38.487 0.061 0.000 0.968 319 N HN 0.612 nan 8.380 nan 0.000 0.445 320 D N -1.697 118.807 120.400 0.173 0.000 2.639 320 D HA 0.215 4.855 4.640 0.000 0.000 0.271 320 D C -1.214 175.245 176.300 0.265 0.000 1.254 320 D CA -0.678 53.432 54.000 0.183 0.000 0.810 320 D CB 1.687 42.570 40.800 0.138 0.000 1.351 320 D HN -0.169 nan 8.370 nan 0.000 0.427 321 V N -0.927 119.111 119.914 0.206 0.000 2.617 321 V HA 0.799 4.919 4.120 0.000 0.000 0.298 321 V C 1.243 177.414 176.094 0.129 0.000 1.048 321 V CA 0.219 62.621 62.300 0.169 0.000 0.964 321 V CB 0.815 32.683 31.823 0.075 0.000 1.004 321 V HN 1.096 nan 8.190 nan 0.000 0.466 322 G N 2.090 110.960 108.800 0.116 0.000 2.153 322 G HA2 -0.261 3.699 3.960 0.000 0.000 0.252 322 G HA3 -0.261 3.699 3.960 0.000 0.000 0.252 322 G C 0.162 175.120 174.900 0.097 0.000 0.994 322 G CA 0.552 45.713 45.100 0.101 0.000 0.698 322 G HN 1.078 nan 8.290 nan 0.000 0.521 323 Q N 0.381 120.254 119.800 0.121 0.000 2.242 323 Q HA 0.292 4.632 4.340 0.000 0.000 0.284 323 Q C 0.652 176.626 176.000 -0.043 0.000 1.130 323 Q CA 0.601 56.431 55.803 0.047 0.000 0.940 323 Q CB 0.446 29.310 28.738 0.210 0.000 1.146 323 Q HN 0.465 nan 8.270 nan 0.000 0.388 324 K N 2.107 122.410 120.400 -0.162 0.000 2.154 324 K HA 0.485 4.805 4.320 0.000 0.000 0.264 324 K C -0.796 175.505 176.600 -0.498 0.000 1.008 324 K CA -0.011 56.198 56.287 -0.130 0.000 0.937 324 K CB 0.721 33.204 32.500 -0.028 0.000 1.002 324 K HN 0.334 nan 8.250 nan 0.000 0.469 325 F N 0.674 120.508 119.950 -0.193 0.000 2.608 325 F HA 0.354 4.881 4.527 0.000 0.000 0.309 325 F C -0.935 174.746 175.800 -0.198 0.000 1.103 325 F CA -0.822 57.145 58.000 -0.055 0.000 0.954 325 F CB 1.247 40.191 39.000 -0.094 0.000 1.267 325 F HN 0.348 nan 8.300 nan 0.000 0.444 326 Y N 2.434 122.841 120.300 0.179 0.000 2.562 326 Y HA 0.856 5.406 4.550 0.000 0.000 0.343 326 Y C -0.630 175.149 175.900 -0.203 0.000 1.025 326 Y CA -1.172 56.870 58.100 -0.097 0.000 1.082 326 Y CB 2.140 40.371 38.460 -0.381 0.000 1.264 326 Y HN 0.465 nan 8.280 nan 0.000 0.478 327 L N -1.411 119.736 121.223 -0.127 0.000 2.940 327 L HA 0.744 5.085 4.340 0.000 0.000 0.270 327 L C -2.131 174.804 176.870 0.108 0.000 1.030 327 L CA -0.895 53.966 54.840 0.036 0.000 0.928 327 L CB 1.758 43.846 42.059 0.049 0.000 1.506 327 L HN 0.394 nan 8.230 nan 0.000 0.405 328 D N -0.587 119.955 120.400 0.237 0.000 2.433 328 D HA 0.846 5.486 4.640 0.000 0.000 0.236 328 D C -0.580 175.754 176.300 0.057 0.000 1.026 328 D CA 0.171 54.300 54.000 0.216 0.000 0.884 328 D CB 2.349 43.356 40.800 0.346 0.000 1.384 328 D HN 1.082 nan 8.370 nan 0.000 0.477 329 T N -2.357 112.215 114.554 0.031 0.000 2.693 329 T HA 0.774 5.124 4.350 0.000 0.000 0.278 329 T C 0.634 175.365 174.700 0.051 0.000 0.994 329 T CA -0.956 61.114 62.100 -0.049 0.000 1.033 329 T CB 0.915 69.678 68.868 -0.175 0.000 1.342 329 T HN 0.275 nan 8.240 nan 0.000 0.538 330 G N -0.257 108.585 108.800 0.068 0.000 2.494 330 G HA2 0.451 4.411 3.960 0.000 0.000 0.270 330 G HA3 0.451 4.411 3.960 0.000 0.000 0.270 330 G C -0.144 174.837 174.900 0.135 0.000 1.423 330 G CA -0.006 45.110 45.100 0.028 0.000 1.055 330 G HN 0.891 nan 8.290 nan 0.000 0.536 331 D N -1.687 118.724 120.400 0.018 0.000 2.513 331 D HA 0.492 5.132 4.640 0.000 0.000 0.222 331 D C 0.448 176.736 176.300 -0.020 0.000 1.210 331 D CA 0.504 54.565 54.000 0.101 0.000 0.825 331 D CB 0.556 41.399 40.800 0.072 0.000 1.037 331 D HN 0.747 nan 8.370 nan 0.000 0.506 332 A N -1.138 121.390 122.820 -0.487 0.000 2.343 332 A HA 0.586 4.906 4.320 0.000 0.000 0.296 332 A C 0.503 177.469 177.584 -1.030 0.000 1.020 332 A CA 0.050 51.716 52.037 -0.620 0.000 0.579 332 A CB -0.007 18.880 19.000 -0.189 0.000 1.441 332 A HN 0.236 nan 8.150 nan 0.000 0.552 333 S N -0.342 115.071 115.700 -0.477 0.000 4.155 333 S HA -0.276 4.194 4.470 0.000 0.000 0.542 333 S C 0.498 174.993 174.600 -0.174 0.000 1.863 333 S CA 1.612 59.685 58.200 -0.211 0.000 4.239 333 S CB -1.323 61.789 63.200 -0.146 0.000 0.331 333 S HN 2.031 nan 8.310 nan 0.000 0.461 334 N N 1.312 119.930 118.700 -0.136 0.000 2.426 334 N HA 0.448 5.188 4.740 0.000 0.000 0.275 334 N C -0.258 175.172 175.510 -0.133 0.000 1.019 334 N CA -0.216 52.837 53.050 0.005 0.000 0.941 334 N CB 0.546 39.072 38.487 0.066 0.000 1.123 334 N HN 0.379 nan 8.380 nan 0.000 0.486 335 F N 1.281 121.324 119.950 0.154 0.000 2.776 335 F HA 0.331 4.858 4.527 0.000 0.000 0.300 335 F C 1.468 177.142 175.800 -0.210 0.000 1.116 335 F CA -0.093 57.988 58.000 0.134 0.000 1.375 335 F CB 0.123 39.363 39.000 0.399 0.000 1.109 335 F HN 0.485 nan 8.300 nan 0.000 0.585 336 A N 0.709 123.322 122.820 -0.346 0.000 2.313 336 A HA 0.675 4.995 4.320 0.000 0.000 0.261 336 A C 0.018 177.198 177.584 -0.674 0.000 1.090 336 A CA -0.158 51.264 52.037 -1.024 0.000 0.807 336 A CB 0.477 18.864 19.000 -1.022 0.000 1.055 336 A HN 0.346 nan 8.150 nan 0.000 0.492 337 R N -0.419 119.433 120.500 -1.079 0.000 2.594 337 R HA 0.348 4.688 4.340 0.000 0.000 0.265 337 R C -2.059 173.740 176.300 -0.836 0.000 1.070 337 R CA -0.419 55.325 56.100 -0.593 0.000 0.909 337 R CB 1.421 31.541 30.300 -0.300 0.000 1.243 337 R HN 0.847 nan 8.270 nan 0.000 0.455 338 W N 3.441 124.649 121.300 -0.153 0.000 2.587 338 W HA 0.471 5.131 4.660 0.000 0.000 0.324 338 W C -0.146 176.150 176.519 -0.373 0.000 1.040 338 W CA -0.740 56.446 57.345 -0.264 0.000 1.222 338 W CB 1.905 31.178 29.460 -0.312 0.000 1.381 338 W HN 0.309 nan 8.180 nan 0.000 0.483 339 R N 2.670 123.085 120.500 -0.143 0.000 2.407 339 R HA 0.508 4.848 4.340 0.000 0.000 0.303 339 R C -1.658 174.429 176.300 -0.356 0.000 0.981 339 R CA -0.274 55.737 56.100 -0.148 0.000 0.905 339 R CB 1.102 31.547 30.300 0.242 0.000 1.099 339 R HN 0.498 nan 8.270 nan 0.000 0.459 340 Y N 2.033 122.000 120.300 -0.554 0.000 2.477 340 Y HA 0.305 4.855 4.550 0.000 0.000 0.347 340 Y C -0.258 175.013 175.900 -1.048 0.000 0.981 340 Y CA -0.904 56.761 58.100 -0.725 0.000 1.033 340 Y CB 2.126 40.044 38.460 -0.902 0.000 1.245 340 Y HN 0.326 nan 8.280 nan 0.000 0.455 341 K N 3.724 123.691 120.400 -0.722 0.000 2.293 341 K HA 0.584 4.904 4.320 0.000 0.000 0.267 341 K C -1.497 174.993 176.600 -0.184 0.000 1.010 341 K CA -0.589 55.345 56.287 -0.589 0.000 0.875 341 K CB 0.976 33.079 32.500 -0.662 0.000 1.106 341 K HN 0.603 nan 8.250 nan 0.000 0.450 342 V N 0.749 120.658 119.914 -0.008 0.000 2.448 342 V HA 0.497 4.617 4.120 0.000 0.000 0.295 342 V C -0.411 175.752 176.094 0.114 0.000 1.025 342 V CA -0.658 61.707 62.300 0.108 0.000 0.859 342 V CB 1.558 33.513 31.823 0.219 0.000 0.988 342 V HN 0.625 nan 8.190 nan 0.000 0.431 343 S N 3.511 119.274 115.700 0.105 0.000 2.541 343 S HA 0.783 5.253 4.470 0.000 0.000 0.283 343 S C -0.318 174.359 174.600 0.127 0.000 1.196 343 S CA -0.497 57.762 58.200 0.097 0.000 1.062 343 S CB 1.604 64.840 63.200 0.059 0.000 1.009 343 S HN 0.852 nan 8.310 nan 0.000 0.502 344 V N 3.263 123.255 119.914 0.129 0.000 2.483 344 V HA 0.405 4.525 4.120 0.000 0.000 0.297 344 V C -0.231 175.912 176.094 0.083 0.000 1.027 344 V CA -0.813 61.582 62.300 0.158 0.000 0.855 344 V CB 1.789 33.765 31.823 0.255 0.000 0.995 344 V HN 0.917 nan 8.190 nan 0.000 0.424 345 T N 5.938 120.513 114.554 0.036 0.000 2.744 345 T HA 0.595 4.945 4.350 0.000 0.000 0.291 345 T C -0.057 174.612 174.700 -0.052 0.000 0.957 345 T CA -0.402 61.683 62.100 -0.025 0.000 1.002 345 T CB 0.852 69.697 68.868 -0.039 0.000 0.919 345 T HN 0.352 nan 8.240 nan 0.000 0.468 346 L N 3.398 124.586 121.223 -0.058 0.000 2.397 346 L HA 0.456 4.796 4.340 0.000 0.000 0.271 346 L C 0.833 177.623 176.870 -0.135 0.000 1.148 346 L CA -0.325 54.452 54.840 -0.105 0.000 0.825 346 L CB 0.693 42.715 42.059 -0.062 0.000 1.117 346 L HN 0.797 nan 8.230 nan 0.000 0.456 347 S N 1.088 116.678 115.700 -0.184 0.000 2.548 347 S HA 0.968 5.438 4.470 0.000 0.000 0.286 347 S C -0.198 174.300 174.600 -0.170 0.000 1.098 347 S CA -0.022 58.088 58.200 -0.150 0.000 0.930 347 S CB 2.455 65.573 63.200 -0.137 0.000 1.070 347 S HN 1.147 nan 8.310 nan 0.000 0.480 348 G N 1.938 110.660 108.800 -0.131 0.000 2.341 348 G HA2 0.090 4.050 3.960 0.000 0.000 0.196 348 G HA3 0.090 4.050 3.960 0.000 0.000 0.196 348 G C -1.418 173.406 174.900 -0.128 0.000 1.231 348 G CA -0.681 44.340 45.100 -0.131 0.000 1.155 348 G HN 0.860 nan 8.290 nan 0.000 0.529 349 K N 0.641 120.948 120.400 -0.154 0.000 2.109 349 K HA 0.606 4.927 4.320 0.000 0.000 0.243 349 K C 0.433 176.940 176.600 -0.155 0.000 1.006 349 K CA -0.480 55.729 56.287 -0.130 0.000 0.917 349 K CB 0.887 33.322 32.500 -0.109 0.000 1.081 349 K HN 0.643 nan 8.250 nan 0.000 0.468 350 K N 1.489 121.822 120.400 -0.111 0.000 2.276 350 K HA 0.333 4.653 4.320 0.000 0.000 0.285 350 K C -1.025 175.506 176.600 -0.116 0.000 1.062 350 K CA -0.319 55.907 56.287 -0.102 0.000 0.918 350 K CB 0.307 32.771 32.500 -0.060 0.000 1.055 350 K HN 0.332 nan 8.250 nan 0.000 0.477 351 V N 1.301 121.123 119.914 -0.154 0.000 3.181 351 V HA 0.375 4.495 4.120 0.000 0.000 0.308 351 V C -0.475 175.569 176.094 -0.083 0.000 1.214 351 V CA -1.225 60.994 62.300 -0.134 0.000 1.053 351 V CB 1.853 33.511 31.823 -0.275 0.000 1.069 351 V HN 0.882 nan 8.190 nan 0.000 0.441 352 T N -0.590 113.951 114.554 -0.023 0.000 2.767 352 T HA 0.858 5.208 4.350 0.000 0.000 0.288 352 T C 0.073 174.782 174.700 0.014 0.000 0.963 352 T CA 0.166 62.255 62.100 -0.017 0.000 1.019 352 T CB 1.097 69.956 68.868 -0.015 0.000 0.923 352 T HN 1.689 nan 8.240 nan 0.000 0.468 353 G N 1.326 110.100 108.800 -0.044 0.000 2.340 353 G HA2 0.379 4.339 3.960 0.000 0.000 0.299 353 G HA3 0.379 4.339 3.960 0.000 0.000 0.299 353 G C -1.857 172.914 174.900 -0.215 0.000 1.291 353 G CA -0.937 44.130 45.100 -0.053 0.000 0.841 353 G HN 0.801 nan 8.290 nan 0.000 0.500 354 H N 0.237 119.180 119.070 -0.213 0.000 2.476 354 H HA 0.474 5.030 4.556 -0.000 0.000 0.328 354 H C 0.023 175.335 175.328 -0.026 0.000 1.073 354 H CA -0.034 55.888 56.048 -0.209 0.000 1.229 354 H CB 1.641 31.098 29.762 -0.508 0.000 1.432 354 H HN 0.594 nan 8.280 nan 0.000 0.477 355 I N 1.029 121.678 120.570 0.133 0.000 2.437 355 I HA 0.429 4.599 4.170 0.000 0.000 0.298 355 I C -1.038 175.057 176.117 -0.037 0.000 0.984 355 I CA -0.937 60.379 61.300 0.027 0.000 1.214 355 I CB 1.084 39.151 38.000 0.111 0.000 1.365 355 I HN 0.091 nan 8.210 nan 0.000 0.469 356 L N 6.098 127.209 121.223 -0.188 0.000 2.388 356 L HA 0.695 5.035 4.340 0.000 0.000 0.264 356 L C -0.288 176.478 176.870 -0.173 0.000 0.998 356 L CA -0.732 54.035 54.840 -0.121 0.000 0.817 356 L CB 1.848 43.850 42.059 -0.096 0.000 1.338 356 L HN 0.543 nan 8.230 nan 0.000 0.414 357 V N 0.658 120.511 119.914 -0.102 0.000 3.126 357 V HA 0.945 5.065 4.120 0.000 0.000 0.314 357 V C -1.045 175.024 176.094 -0.043 0.000 1.138 357 V CA -0.220 62.055 62.300 -0.042 0.000 1.034 357 V CB 2.576 34.420 31.823 0.035 0.000 1.075 357 V HN 0.927 nan 8.190 nan 0.000 0.442 358 S N 3.948 119.665 115.700 0.029 0.000 2.614 358 S HA 0.723 5.193 4.470 0.000 0.000 0.275 358 S C -1.416 173.213 174.600 0.048 0.000 1.161 358 S CA -0.711 57.499 58.200 0.016 0.000 0.969 358 S CB 1.249 64.455 63.200 0.010 0.000 1.059 358 S HN 0.597 nan 8.310 nan 0.000 0.482 359 L N 2.483 123.637 121.223 -0.114 0.000 2.360 359 L HA 0.803 5.143 4.340 0.000 0.000 0.271 359 L C -0.856 175.817 176.870 -0.328 0.000 1.057 359 L CA -0.538 54.220 54.840 -0.135 0.000 0.803 359 L CB 0.309 42.211 42.059 -0.263 0.000 1.207 359 L HN 0.687 nan 8.230 nan 0.000 0.445 360 F N -0.195 119.672 119.950 -0.138 0.000 2.588 360 F HA 0.772 5.299 4.527 0.000 0.000 0.314 360 F C 0.414 176.181 175.800 -0.055 0.000 1.134 360 F CA -0.677 57.276 58.000 -0.079 0.000 0.961 360 F CB 2.186 41.151 39.000 -0.058 0.000 1.239 360 F HN 0.554 nan 8.300 nan 0.000 0.448 361 G N 1.206 110.062 108.800 0.092 0.000 2.687 361 G HA2 0.300 4.260 3.960 0.000 0.000 0.291 361 G HA3 0.300 4.260 3.960 0.000 0.000 0.291 361 G C -0.070 174.871 174.900 0.070 0.000 1.420 361 G CA -0.862 44.286 45.100 0.080 0.000 0.796 361 G HN 0.479 nan 8.290 nan 0.000 0.485 362 N N -0.060 118.683 118.700 0.072 0.000 2.205 362 N HA -0.167 4.573 4.740 0.000 0.000 0.186 362 N C 1.429 176.953 175.510 0.023 0.000 1.015 362 N CA 1.835 54.919 53.050 0.055 0.000 0.862 362 N CB -0.180 38.342 38.487 0.058 0.000 0.986 362 N HN 0.709 nan 8.380 nan 0.000 0.429 363 K N -1.346 119.050 120.400 -0.007 0.000 2.397 363 K HA 0.447 4.767 4.320 0.000 0.000 0.202 363 K C 0.334 176.899 176.600 -0.058 0.000 1.022 363 K CA -0.054 56.212 56.287 -0.035 0.000 1.141 363 K CB 0.283 32.747 32.500 -0.061 0.000 0.857 363 K HN 0.233 nan 8.250 nan 0.000 0.514 364 G N 1.210 109.977 108.800 -0.055 0.000 2.345 364 G HA2 0.012 3.972 3.960 0.000 0.000 0.285 364 G HA3 0.012 3.972 3.960 0.000 0.000 0.285 364 G C -2.218 172.594 174.900 -0.146 0.000 1.297 364 G CA -0.860 44.192 45.100 -0.081 0.000 0.875 364 G HN 0.278 nan 8.290 nan 0.000 0.506 365 N N -0.758 117.805 118.700 -0.229 0.000 2.242 365 N HA 0.617 5.357 4.740 0.000 0.000 0.292 365 N C 0.167 175.472 175.510 -0.342 0.000 1.125 365 N CA 0.130 52.901 53.050 -0.465 0.000 0.783 365 N CB 2.104 40.023 38.487 -0.947 0.000 1.558 365 N HN 1.084 nan 8.380 nan 0.000 0.472 366 S N 0.478 115.991 115.700 -0.313 0.000 2.625 366 S HA 0.309 4.779 4.470 0.000 0.000 0.262 366 S C 0.452 174.952 174.600 -0.167 0.000 1.223 366 S CA -0.276 57.886 58.200 -0.064 0.000 0.993 366 S CB 0.610 63.931 63.200 0.202 0.000 1.051 366 S HN 0.792 nan 8.310 nan 0.000 0.562 367 K N -0.563 119.733 120.400 -0.173 0.000 2.502 367 K HA 0.399 4.719 4.320 0.000 0.000 0.256 367 K C -0.703 175.626 176.600 -0.452 0.000 1.053 367 K CA -1.023 55.064 56.287 -0.333 0.000 1.002 367 K CB 0.196 32.458 32.500 -0.397 0.000 1.384 367 K HN 0.615 nan 8.250 nan 0.000 0.537 368 Q N 0.768 120.292 119.800 -0.461 0.000 2.337 368 Q HA 0.182 4.522 4.340 0.000 0.000 0.255 368 Q C -1.523 174.159 176.000 -0.530 0.000 0.997 368 Q CA -0.235 55.346 55.803 -0.370 0.000 0.925 368 Q CB 0.505 29.095 28.738 -0.247 0.000 1.212 368 Q HN 0.346 nan 8.270 nan 0.000 0.436 369 Y N 1.087 121.146 120.300 -0.402 0.000 2.328 369 Y HA 0.141 4.691 4.550 0.000 0.000 0.337 369 Y C 0.432 176.134 175.900 -0.330 0.000 1.008 369 Y CA -0.872 56.942 58.100 -0.476 0.000 1.129 369 Y CB 1.012 38.816 38.460 -1.094 0.000 1.185 369 Y HN 0.551 nan 8.280 nan 0.000 0.476 370 E N 3.008 123.174 120.200 -0.055 0.000 2.452 370 E HA -0.015 4.335 4.350 0.000 0.000 0.261 370 E C 0.141 176.768 176.600 0.046 0.000 0.987 370 E CA 0.204 56.611 56.400 0.012 0.000 0.926 370 E CB 0.452 30.183 29.700 0.052 0.000 0.934 370 E HN 0.596 nan 8.360 nan 0.000 0.452 371 I N 4.534 125.154 120.570 0.084 0.000 3.790 371 I HA 0.227 4.397 4.170 0.000 0.000 0.305 371 I C 0.149 176.404 176.117 0.230 0.000 1.253 371 I CA 0.421 61.810 61.300 0.149 0.000 1.355 371 I CB -0.538 37.558 38.000 0.161 0.000 1.137 371 I HN 0.470 nan 8.210 nan 0.000 0.435 372 F N 0.727 120.664 119.950 -0.022 0.000 2.769 372 F HA 0.429 4.956 4.527 -0.000 0.000 0.313 372 F C -1.225 174.502 175.800 -0.123 0.000 1.146 372 F CA -1.053 56.883 58.000 -0.106 0.000 0.934 372 F CB 1.167 39.983 39.000 -0.308 0.000 1.283 372 F HN -0.256 nan 8.300 nan 0.000 0.443 373 K N 3.094 123.123 120.400 -0.618 0.000 2.469 373 K HA 0.732 5.052 4.320 0.000 0.000 0.254 373 K C -0.222 175.994 176.600 -0.640 0.000 0.939 373 K CA 0.067 56.032 56.287 -0.537 0.000 0.812 373 K CB 2.171 34.416 32.500 -0.426 0.000 1.301 373 K HN 1.433 nan 8.250 nan 0.000 0.433 374 G N 0.915 109.495 108.800 -0.368 0.000 2.443 374 G HA2 -0.191 3.769 3.960 0.000 0.000 0.209 374 G HA3 -0.191 3.769 3.960 0.000 0.000 0.209 374 G C -1.049 173.857 174.900 0.010 0.000 1.176 374 G CA -0.504 44.481 45.100 -0.191 0.000 1.074 374 G HN 0.515 nan 8.290 nan 0.000 0.577 375 T N 2.027 116.650 114.554 0.115 0.000 2.727 375 T HA 0.502 4.852 4.350 0.000 0.000 0.295 375 T C 0.667 175.434 174.700 0.113 0.000 0.915 375 T CA 0.045 62.200 62.100 0.091 0.000 1.066 375 T CB 0.294 69.204 68.868 0.070 0.000 0.891 375 T HN 0.519 nan 8.240 nan 0.000 0.516 376 L N 4.536 125.771 121.223 0.020 0.000 2.356 376 L HA 0.320 4.660 4.340 0.000 0.000 0.282 376 L C 0.704 177.535 176.870 -0.064 0.000 1.132 376 L CA -0.326 54.489 54.840 -0.042 0.000 0.923 376 L CB -0.005 41.993 42.059 -0.102 0.000 1.278 376 L HN 0.431 nan 8.230 nan 0.000 0.436 377 K N 5.282 125.665 120.400 -0.029 0.000 2.211 377 K HA 0.421 4.741 4.320 0.000 0.000 0.275 377 K C -2.448 174.116 176.600 -0.059 0.000 1.024 377 K CA -1.783 54.480 56.287 -0.040 0.000 0.887 377 K CB 1.360 33.850 32.500 -0.016 0.000 1.084 377 K HN 0.074 nan 8.250 nan 0.000 0.463 378 P HA 0.021 nan 4.420 nan 0.000 0.267 378 P C -0.890 176.365 177.300 -0.076 0.000 1.200 378 P CA 0.468 63.517 63.100 -0.085 0.000 0.772 378 P CB 0.435 32.084 31.700 -0.085 0.000 0.855 379 D N -1.258 119.093 120.400 -0.081 0.000 3.059 379 D HA -0.162 4.478 4.640 0.000 0.000 0.213 379 D C -0.263 175.977 176.300 -0.099 0.000 1.144 379 D CA 1.781 55.733 54.000 -0.080 0.000 0.975 379 D CB -1.546 39.214 40.800 -0.067 0.000 1.125 379 D HN 0.452 nan 8.370 nan 0.000 0.412 380 S N -1.367 114.263 115.700 -0.116 0.000 2.554 380 S HA 0.634 5.104 4.470 0.000 0.000 0.278 380 S C 0.318 174.749 174.600 -0.282 0.000 1.242 380 S CA -0.564 57.516 58.200 -0.200 0.000 1.051 380 S CB 2.208 65.298 63.200 -0.183 0.000 0.986 380 S HN 0.025 nan 8.310 nan 0.000 0.502 381 T N 3.322 117.642 114.554 -0.389 0.000 2.922 381 T HA 0.463 4.813 4.350 0.000 0.000 0.285 381 T C -0.694 173.539 174.700 -0.778 0.000 1.005 381 T CA -0.300 61.573 62.100 -0.377 0.000 1.061 381 T CB 0.293 69.036 68.868 -0.208 0.000 1.007 381 T HN 0.717 nan 8.240 nan 0.000 0.502 382 H N 0.176 119.176 119.070 -0.117 0.000 2.961 382 H HA 0.543 5.099 4.556 0.000 0.000 0.371 382 H C -0.939 174.389 175.328 -0.001 0.000 1.190 382 H CA -0.637 55.340 56.048 -0.119 0.000 1.138 382 H CB 2.154 31.778 29.762 -0.229 0.000 1.816 382 H HN 0.552 nan 8.280 nan 0.000 0.551 383 S N 1.583 117.370 115.700 0.145 0.000 2.570 383 S HA 0.495 4.965 4.470 0.000 0.000 0.286 383 S C -0.601 174.067 174.600 0.113 0.000 1.099 383 S CA -0.876 57.382 58.200 0.097 0.000 0.913 383 S CB 2.444 65.663 63.200 0.032 0.000 1.085 383 S HN 0.594 nan 8.310 nan 0.000 0.480 384 N N 0.580 119.330 118.700 0.084 0.000 2.598 384 N HA 0.335 5.075 4.740 0.000 0.000 0.263 384 N C -1.923 173.582 175.510 -0.010 0.000 1.254 384 N CA -0.424 52.675 53.050 0.082 0.000 0.863 384 N CB 2.010 40.610 38.487 0.187 0.000 1.586 384 N HN 0.682 nan 8.380 nan 0.000 0.491 385 E N 0.833 120.971 120.200 -0.103 0.000 2.183 385 E HA 0.594 4.944 4.350 0.000 0.000 0.271 385 E C -1.049 175.464 176.600 -0.145 0.000 0.919 385 E CA -0.612 55.583 56.400 -0.342 0.000 0.781 385 E CB 1.514 30.929 29.700 -0.474 0.000 1.140 385 E HN 0.432 nan 8.360 nan 0.000 0.402 386 F N -0.802 119.027 119.950 -0.203 0.000 2.685 386 F HA 0.510 5.037 4.527 0.000 0.000 0.315 386 F C -1.145 174.580 175.800 -0.124 0.000 1.126 386 F CA -1.260 56.647 58.000 -0.155 0.000 0.950 386 F CB 1.244 40.105 39.000 -0.232 0.000 1.360 386 F HN 0.075 nan 8.300 nan 0.000 0.469 387 D N 1.702 122.169 120.400 0.111 0.000 2.460 387 D HA 0.171 4.811 4.640 0.000 0.000 0.232 387 D C -0.855 175.576 176.300 0.218 0.000 1.079 387 D CA -0.063 54.006 54.000 0.114 0.000 0.864 387 D CB 1.797 42.691 40.800 0.156 0.000 1.048 387 D HN 0.570 nan 8.370 nan 0.000 0.523 388 S N 1.265 117.093 115.700 0.212 0.000 2.505 388 S HA 0.007 4.477 4.470 0.000 0.000 0.276 388 S C 1.102 175.958 174.600 0.426 0.000 1.274 388 S CA -0.621 57.805 58.200 0.377 0.000 1.053 388 S CB 0.676 64.198 63.200 0.537 0.000 0.919 388 S HN 0.379 nan 8.310 nan 0.000 0.490 389 D N 3.639 124.280 120.400 0.401 0.000 2.378 389 D HA -0.033 4.607 4.640 0.000 0.000 0.227 389 D C 0.091 176.605 176.300 0.356 0.000 1.012 389 D CA 0.351 54.556 54.000 0.343 0.000 0.905 389 D CB -0.022 40.910 40.800 0.221 0.000 0.895 389 D HN 0.233 nan 8.370 nan 0.000 0.532 390 V N 0.553 120.622 119.914 0.259 0.000 2.588 390 V HA 0.241 4.361 4.120 0.000 0.000 0.304 390 V C -0.603 175.361 176.094 -0.218 0.000 1.042 390 V CA -1.246 61.026 62.300 -0.047 0.000 0.877 390 V CB 1.716 33.507 31.823 -0.055 0.000 0.996 390 V HN 0.001 nan 8.190 nan 0.000 0.425 391 D N 2.922 122.790 120.400 -0.888 0.000 2.317 391 D HA 0.222 4.862 4.640 0.000 0.000 0.252 391 D C 0.876 176.968 176.300 -0.346 0.000 1.174 391 D CA -0.077 53.399 54.000 -0.874 0.000 0.866 391 D CB 1.971 41.933 40.800 -1.397 0.000 1.127 391 D HN 0.403 nan 8.370 nan 0.000 0.467 392 V N 2.014 121.860 119.914 -0.112 0.000 3.235 392 V HA 0.436 4.556 4.120 0.000 0.000 0.259 392 V C 1.285 177.328 176.094 -0.085 0.000 1.133 392 V CA 0.904 63.130 62.300 -0.123 0.000 1.128 392 V CB -1.043 30.688 31.823 -0.154 0.000 0.757 392 V HN 0.857 nan 8.190 nan 0.000 0.469 393 G N 0.674 109.433 108.800 -0.069 0.000 2.466 393 G HA2 -0.173 3.787 3.960 0.000 0.000 0.218 393 G HA3 -0.173 3.787 3.960 0.000 0.000 0.218 393 G C -0.922 173.995 174.900 0.029 0.000 1.237 393 G CA -0.023 45.066 45.100 -0.018 0.000 0.954 393 G HN 0.509 nan 8.290 nan 0.000 0.580 394 D N 0.909 121.376 120.400 0.112 0.000 2.304 394 D HA 0.466 5.106 4.640 0.000 0.000 0.250 394 D C 0.550 176.998 176.300 0.246 0.000 1.107 394 D CA -0.147 54.011 54.000 0.263 0.000 0.885 394 D CB 1.554 42.581 40.800 0.378 0.000 1.192 394 D HN 0.366 nan 8.370 nan 0.000 0.436 395 L N 1.943 123.330 121.223 0.272 0.000 2.439 395 L HA 0.008 4.348 4.340 0.000 0.000 0.269 395 L C 1.719 178.847 176.870 0.430 0.000 1.179 395 L CA 0.644 55.641 54.840 0.263 0.000 0.828 395 L CB 0.467 42.667 42.059 0.235 0.000 1.106 395 L HN 0.375 nan 8.230 nan 0.000 0.467 396 Q N 2.183 122.163 119.800 0.300 0.000 2.644 396 Q HA 0.336 4.676 4.340 0.000 0.000 0.220 396 Q C -0.004 176.187 176.000 0.318 0.000 0.866 396 Q CA 0.226 56.204 55.803 0.292 0.000 0.915 396 Q CB 0.723 29.572 28.738 0.186 0.000 1.191 396 Q HN 0.734 nan 8.270 nan 0.000 0.641 397 M N -1.061 118.619 119.600 0.133 0.000 2.745 397 M HA 0.706 5.186 4.480 0.000 0.000 0.290 397 M C -1.167 174.977 176.300 -0.261 0.000 1.262 397 M CA -0.887 54.401 55.300 -0.020 0.000 0.795 397 M CB 2.047 34.605 32.600 -0.071 0.000 1.758 397 M HN -0.124 nan 8.290 nan 0.000 0.461 398 V N 0.381 120.072 119.914 -0.371 0.000 3.141 398 V HA 0.670 4.790 4.120 0.000 0.000 0.312 398 V C -0.800 175.260 176.094 -0.058 0.000 1.157 398 V CA -0.885 61.274 62.300 -0.235 0.000 1.041 398 V CB 2.486 34.002 31.823 -0.511 0.000 1.071 398 V HN 0.855 nan 8.190 nan 0.000 0.441 399 K N 1.178 121.630 120.400 0.087 0.000 2.426 399 K HA 0.614 4.934 4.320 0.000 0.000 0.251 399 K C -1.691 175.003 176.600 0.156 0.000 0.941 399 K CA -0.504 55.838 56.287 0.091 0.000 0.808 399 K CB 2.891 35.442 32.500 0.085 0.000 1.265 399 K HN 0.514 nan 8.250 nan 0.000 0.432 400 F N 2.918 122.905 119.950 0.062 0.000 2.538 400 F HA 0.748 5.275 4.527 -0.000 0.000 0.325 400 F C -1.135 174.737 175.800 0.120 0.000 1.066 400 F CA -0.965 57.093 58.000 0.096 0.000 0.946 400 F CB 1.094 40.156 39.000 0.103 0.000 1.199 400 F HN 0.515 nan 8.300 nan 0.000 0.473 401 I N 5.298 125.431 120.570 -0.728 0.000 2.828 401 I HA 0.353 4.523 4.170 0.000 0.000 0.295 401 I C -2.131 173.812 176.117 -0.289 0.000 1.459 401 I CA -0.410 60.729 61.300 -0.268 0.000 1.015 401 I CB 1.725 39.649 38.000 -0.127 0.000 1.345 401 I HN 0.870 nan 8.210 nan 0.000 0.449 402 W N 6.410 127.669 121.300 -0.068 0.000 3.047 402 W HA 0.732 5.392 4.660 -0.000 0.000 0.341 402 W C -2.425 174.222 176.519 0.213 0.000 1.225 402 W CA -0.936 56.430 57.345 0.034 0.000 1.150 402 W CB 0.980 30.506 29.460 0.111 0.000 1.470 402 W HN 0.666 nan 8.180 nan 0.000 0.578 403 Y N -0.197 120.095 120.300 -0.014 0.000 2.774 403 Y HA 0.627 5.177 4.550 -0.000 0.000 0.346 403 Y C -1.462 174.513 175.900 0.125 0.000 1.222 403 Y CA -1.403 56.548 58.100 -0.248 0.000 1.088 403 Y CB 0.375 38.706 38.460 -0.214 0.000 1.354 403 Y HN 0.694 nan 8.280 nan 0.000 0.455 407 V N -1.682 118.269 119.914 0.061 0.000 2.891 407 V HA 0.621 4.741 4.120 0.000 0.000 0.304 407 V C 0.296 176.421 176.094 0.052 0.000 1.171 407 V CA -1.132 61.198 62.300 0.050 0.000 0.943 407 V CB 1.614 33.468 31.823 0.051 0.000 1.037 407 V HN 0.205 nan 8.190 nan 0.000 0.427 408 I N 2.595 123.189 120.570 0.040 0.000 2.618 408 I HA 0.210 4.380 4.170 0.000 0.000 0.284 408 I C 0.631 176.779 176.117 0.052 0.000 1.146 408 I CA 0.492 61.814 61.300 0.037 0.000 1.425 408 I CB 0.031 38.048 38.000 0.027 0.000 1.383 408 I HN 0.691 nan 8.210 nan 0.000 0.562 409 N N 8.019 126.758 118.700 0.064 0.000 2.589 409 N HA 0.199 4.939 4.740 0.000 0.000 0.232 409 N C -1.847 173.709 175.510 0.076 0.000 1.015 409 N CA -1.318 51.787 53.050 0.091 0.000 0.931 409 N CB 1.367 39.943 38.487 0.149 0.000 1.150 409 N HN 0.429 nan 8.380 nan 0.000 0.512 410 P HA -0.112 nan 4.420 nan 0.000 0.215 410 P C 1.246 178.574 177.300 0.047 0.000 1.157 410 P CA 1.275 64.402 63.100 0.045 0.000 0.863 410 P CB 0.187 31.908 31.700 0.036 0.000 0.787 411 T N -0.317 114.269 114.554 0.053 0.000 2.822 411 T HA -0.154 4.196 4.350 0.000 0.000 0.270 411 T C 0.991 175.730 174.700 0.065 0.000 1.064 411 T CA 0.818 62.949 62.100 0.052 0.000 1.131 411 T CB -1.008 67.891 68.868 0.053 0.000 0.858 411 T HN 0.055 nan 8.240 nan 0.000 0.483 412 L N 0.679 121.954 121.223 0.087 0.000 3.573 412 L HA -0.098 4.242 4.340 0.000 0.000 0.578 412 L C -2.499 174.457 176.870 0.143 0.000 1.299 412 L CA -0.393 54.511 54.840 0.107 0.000 0.914 412 L CB -1.221 40.882 42.059 0.073 0.000 1.563 412 L HN 0.102 nan 8.230 nan 0.000 0.860 413 P HA 0.324 nan 4.420 nan 0.000 0.271 413 P C -0.864 176.576 177.300 0.234 0.000 1.244 413 P CA 0.063 63.258 63.100 0.158 0.000 0.793 413 P CB 0.479 32.254 31.700 0.125 0.000 0.984 414 R N 0.330 120.899 120.500 0.116 0.000 2.502 414 R HA 0.524 4.864 4.340 0.000 0.000 0.298 414 R C -1.286 174.994 176.300 -0.032 0.000 1.018 414 R CA -0.723 55.467 56.100 0.151 0.000 0.899 414 R CB 1.611 31.982 30.300 0.118 0.000 1.181 414 R HN 0.193 nan 8.270 nan 0.000 0.444 415 V N 1.425 121.266 119.914 -0.121 0.000 2.881 415 V HA 0.860 4.980 4.120 0.000 0.000 0.316 415 V C 0.553 176.551 176.094 -0.161 0.000 1.070 415 V CA -0.443 61.657 62.300 -0.334 0.000 0.976 415 V CB 2.025 33.367 31.823 -0.802 0.000 1.038 415 V HN 0.969 nan 8.190 nan 0.000 0.446 416 G N 0.600 109.187 108.800 -0.355 0.000 2.753 416 G HA2 0.804 4.764 3.960 0.000 0.000 0.303 416 G HA3 0.804 4.764 3.960 0.000 0.000 0.303 416 G C -1.510 172.850 174.900 -0.900 0.000 1.242 416 G CA -0.079 44.688 45.100 -0.554 0.000 0.810 416 G HN 1.231 nan 8.290 nan 0.000 0.515 417 A N -0.743 121.669 122.820 -0.680 0.000 2.429 417 A HA 0.681 5.001 4.320 0.000 0.000 0.289 417 A C 0.613 178.081 177.584 -0.194 0.000 1.043 417 A CA 0.498 52.251 52.037 -0.474 0.000 0.722 417 A CB 1.434 20.159 19.000 -0.457 0.000 1.243 417 A HN 0.942 nan 8.150 nan 0.000 0.415 418 S N 1.341 116.965 115.700 -0.127 0.000 2.335 418 S HA -0.042 4.428 4.470 0.000 0.000 0.216 418 S C 0.916 175.507 174.600 -0.015 0.000 1.032 418 S CA 1.737 59.898 58.200 -0.065 0.000 1.000 418 S CB -0.258 62.906 63.200 -0.060 0.000 0.928 418 S HN 0.891 nan 8.310 nan 0.000 0.434 419 K N -0.209 120.197 120.400 0.010 0.000 2.477 419 K HA 0.677 4.997 4.320 0.000 0.000 0.255 419 K C -1.776 174.889 176.600 0.109 0.000 0.952 419 K CA -0.708 55.617 56.287 0.064 0.000 0.826 419 K CB 1.540 34.066 32.500 0.043 0.000 1.331 419 K HN 0.118 nan 8.250 nan 0.000 0.437 420 I N 3.305 123.994 120.570 0.199 0.000 2.478 420 I HA 0.369 4.539 4.170 0.000 0.000 0.287 420 I C -1.032 175.289 176.117 0.340 0.000 1.042 420 I CA -0.974 60.474 61.300 0.247 0.000 1.067 420 I CB 1.796 39.952 38.000 0.261 0.000 1.233 420 I HN 0.556 nan 8.210 nan 0.000 0.431 421 I N 6.931 127.656 120.570 0.257 0.000 2.406 421 I HA 0.413 4.583 4.170 0.000 0.000 0.290 421 I C -0.604 175.666 176.117 0.255 0.000 0.999 421 I CA -0.905 60.557 61.300 0.271 0.000 1.124 421 I CB 2.002 40.101 38.000 0.164 0.000 1.289 421 I HN 0.112 nan 8.210 nan 0.000 0.441 422 V N 5.569 125.677 119.914 0.323 0.000 2.398 422 V HA 0.302 4.422 4.120 0.000 0.000 0.286 422 V C -0.093 176.120 176.094 0.198 0.000 1.026 422 V CA -0.548 61.868 62.300 0.194 0.000 0.868 422 V CB 1.605 33.500 31.823 0.121 0.000 0.982 422 V HN 0.726 nan 8.190 nan 0.000 0.443 423 E N 3.368 123.663 120.200 0.158 0.000 2.129 423 E HA 0.436 4.786 4.350 0.000 0.000 0.268 423 E C 0.158 176.942 176.600 0.307 0.000 0.900 423 E CA -0.523 56.018 56.400 0.235 0.000 0.755 423 E CB 1.274 31.118 29.700 0.240 0.000 1.117 423 E HN 0.859 nan 8.360 nan 0.000 0.410 424 T N 1.524 116.243 114.554 0.275 0.000 2.766 424 T HA -0.013 4.337 4.350 0.000 0.000 0.295 424 T C 1.228 176.130 174.700 0.338 0.000 1.024 424 T CA -0.199 62.072 62.100 0.285 0.000 1.018 424 T CB 0.631 69.593 68.868 0.157 0.000 1.002 424 T HN 0.613 nan 8.240 nan 0.000 0.532 425 N N 0.357 119.200 118.700 0.238 0.000 2.309 425 N HA -0.137 4.603 4.740 0.000 0.000 0.182 425 N C 1.784 177.253 175.510 -0.069 0.000 1.018 425 N CA 1.477 54.515 53.050 -0.020 0.000 0.876 425 N CB -1.078 37.544 38.487 0.224 0.000 0.972 425 N HN 0.505 nan 8.380 nan 0.000 0.434 426 V N -0.746 119.196 119.914 0.047 0.000 2.515 426 V HA 0.187 4.307 4.120 0.000 0.000 0.250 426 V C 1.390 177.518 176.094 0.056 0.000 1.058 426 V CA 2.104 64.438 62.300 0.057 0.000 1.064 426 V CB -0.909 30.966 31.823 0.087 0.000 0.675 426 V HN 0.645 nan 8.190 nan 0.000 0.461 427 G N -0.596 108.261 108.800 0.096 0.000 2.205 427 G HA2 -0.174 3.786 3.960 0.000 0.000 0.180 427 G HA3 -0.174 3.786 3.960 0.000 0.000 0.180 427 G C 0.140 175.151 174.900 0.185 0.000 1.004 427 G CA 0.061 45.236 45.100 0.124 0.000 0.670 427 G HN 0.565 nan 8.290 nan 0.000 0.496 428 K N 0.933 121.474 120.400 0.235 0.000 2.448 428 K HA 0.332 4.652 4.320 0.000 0.000 0.278 428 K C 0.400 177.255 176.600 0.424 0.000 1.009 428 K CA 0.474 56.965 56.287 0.341 0.000 0.995 428 K CB 0.350 33.174 32.500 0.539 0.000 0.917 428 K HN 0.388 nan 8.250 nan 0.000 0.481 429 Q N 2.550 122.580 119.800 0.383 0.000 2.293 429 Q HA 0.369 4.709 4.340 0.000 0.000 0.261 429 Q C -1.120 175.151 176.000 0.452 0.000 0.960 429 Q CA -0.637 55.389 55.803 0.372 0.000 0.882 429 Q CB 1.172 30.032 28.738 0.203 0.000 1.275 429 Q HN 0.300 nan 8.270 nan 0.000 0.445 430 F N 1.347 121.368 119.950 0.118 0.000 2.520 430 F HA 0.406 4.933 4.527 -0.000 0.000 0.322 430 F C -0.174 175.597 175.800 -0.049 0.000 1.103 430 F CA -1.120 56.916 58.000 0.060 0.000 0.926 430 F CB 1.750 40.916 39.000 0.277 0.000 1.154 430 F HN 0.430 nan 8.300 nan 0.000 0.453 431 N N 2.157 120.667 118.700 -0.317 0.000 2.314 431 N HA 0.701 5.441 4.740 0.000 0.000 0.304 431 N C -1.727 173.275 175.510 -0.847 0.000 1.073 431 N CA -0.451 52.396 53.050 -0.338 0.000 0.822 431 N CB 1.671 40.041 38.487 -0.195 0.000 1.280 431 N HN 0.249 nan 8.380 nan 0.000 0.489 432 F N 0.482 120.480 119.950 0.080 0.000 2.569 432 F HA 0.555 5.082 4.527 -0.000 0.000 0.312 432 F C -0.594 175.232 175.800 0.044 0.000 1.109 432 F CA -0.823 57.218 58.000 0.069 0.000 0.919 432 F CB 1.385 40.440 39.000 0.093 0.000 1.211 432 F HN 0.299 nan 8.300 nan 0.000 0.446 433 c N 1.098 119.780 118.600 0.136 0.000 2.712 433 c HA 0.849 5.419 4.570 0.000 0.000 0.308 433 c C -0.462 173.665 174.090 0.062 0.000 1.201 433 c CA -0.856 55.517 56.329 0.073 0.000 1.554 433 c CB 1.785 44.306 42.510 0.017 0.000 2.117 433 c HN 0.799 nan 8.230 nan 0.000 0.480 434 S N 1.527 117.242 115.700 0.025 0.000 2.603 434 S HA 0.516 4.986 4.470 0.000 0.000 0.274 434 S C -1.999 172.585 174.600 -0.026 0.000 1.168 434 S CA -0.432 57.770 58.200 0.003 0.000 0.963 434 S CB 1.920 65.122 63.200 0.003 0.000 1.078 434 S HN 0.726 nan 8.310 nan 0.000 0.477 435 P HA 0.074 nan 4.420 nan 0.000 0.231 435 P C 0.174 177.456 177.300 -0.030 0.000 1.168 435 P CA 0.289 63.373 63.100 -0.027 0.000 0.779 435 P CB 0.376 32.066 31.700 -0.017 0.000 0.844 436 E N 0.367 120.553 120.200 -0.023 0.000 2.392 436 E HA 0.253 4.603 4.350 0.000 0.000 0.256 436 E C 0.531 177.109 176.600 -0.037 0.000 1.145 436 E CA 0.102 56.492 56.400 -0.016 0.000 0.929 436 E CB 0.554 30.257 29.700 0.004 0.000 0.998 436 E HN 0.113 nan 8.360 nan 0.000 0.442 437 T N -1.922 112.625 114.554 -0.012 0.000 2.888 437 T HA 0.731 5.081 4.350 0.000 0.000 0.288 437 T C -0.679 174.064 174.700 0.071 0.000 1.063 437 T CA -0.620 61.475 62.100 -0.008 0.000 1.010 437 T CB 1.210 70.067 68.868 -0.018 0.000 1.214 437 T HN 0.369 nan 8.240 nan 0.000 0.533 438 V N -1.618 118.395 119.914 0.166 0.000 3.188 438 V HA 0.850 4.970 4.120 0.000 0.000 0.305 438 V C -0.706 175.611 176.094 0.371 0.000 1.232 438 V CA -1.440 60.996 62.300 0.227 0.000 1.043 438 V CB 1.733 33.702 31.823 0.243 0.000 1.068 438 V HN 1.064 nan 8.190 nan 0.000 0.439 439 R N 1.279 121.932 120.500 0.255 0.000 2.560 439 R HA 0.356 4.696 4.340 0.000 0.000 0.270 439 R C 0.260 176.631 176.300 0.118 0.000 1.074 439 R CA -0.523 55.725 56.100 0.245 0.000 1.140 439 R CB 0.626 30.993 30.300 0.111 0.000 1.073 439 R HN 1.099 nan 8.270 nan 0.000 0.527 440 E N 1.758 121.882 120.200 -0.125 0.000 2.765 440 E HA -0.189 4.161 4.350 0.000 0.000 0.256 440 E C -0.700 175.631 176.600 -0.448 0.000 0.935 440 E CA 0.872 56.715 56.400 -0.928 0.000 0.954 440 E CB 0.088 29.264 29.700 -0.873 0.000 0.908 440 E HN 0.553 nan 8.360 nan 0.000 0.500 441 E N 0.564 120.483 120.200 -0.468 0.000 2.416 441 E HA -0.187 4.163 4.350 0.000 0.000 0.249 441 E C -1.290 175.232 176.600 -0.131 0.000 1.124 441 E CA 0.421 56.676 56.400 -0.241 0.000 0.732 441 E CB -0.964 28.612 29.700 -0.207 0.000 1.286 441 E HN 0.269 nan 8.360 nan 0.000 0.394 442 V N 0.677 120.548 119.914 -0.072 0.000 2.680 442 V HA 0.422 4.542 4.120 0.000 0.000 0.309 442 V C 0.166 176.291 176.094 0.052 0.000 1.052 442 V CA -0.832 61.468 62.300 -0.001 0.000 0.908 442 V CB 1.819 33.663 31.823 0.035 0.000 1.001 442 V HN 0.114 nan 8.190 nan 0.000 0.431 443 L N 4.273 125.520 121.223 0.039 0.000 2.268 443 L HA 0.362 4.702 4.340 0.000 0.000 0.289 443 L C 0.039 176.963 176.870 0.091 0.000 1.064 443 L CA 0.166 55.043 54.840 0.062 0.000 0.824 443 L CB 0.833 42.906 42.059 0.022 0.000 1.202 443 L HN 0.531 nan 8.230 nan 0.000 0.433 444 L N 4.706 126.038 121.223 0.182 0.000 2.401 444 L HA 0.181 4.521 4.340 0.000 0.000 0.283 444 L C -0.075 176.866 176.870 0.118 0.000 1.151 444 L CA -0.204 54.737 54.840 0.170 0.000 0.942 444 L CB 0.209 42.424 42.059 0.261 0.000 1.283 444 L HN 0.603 nan 8.230 nan 0.000 0.442 445 T N 5.298 119.873 114.554 0.034 0.000 2.831 445 T HA 0.111 4.461 4.350 0.000 0.000 0.291 445 T C 0.364 175.083 174.700 0.033 0.000 0.981 445 T CA -0.141 61.949 62.100 -0.016 0.000 1.174 445 T CB 0.293 69.117 68.868 -0.075 0.000 0.929 445 T HN 0.317 nan 8.240 nan 0.000 0.532 446 L N 3.528 124.788 121.223 0.062 0.000 2.472 446 L HA 0.694 5.034 4.340 0.000 0.000 0.256 446 L C 1.062 178.043 176.870 0.185 0.000 1.111 446 L CA -0.240 54.677 54.840 0.129 0.000 0.800 446 L CB 1.061 43.239 42.059 0.199 0.000 1.286 446 L HN 0.864 nan 8.230 nan 0.000 0.479 447 T N -2.827 111.893 114.554 0.276 0.000 2.792 447 T HA 0.531 4.881 4.350 0.000 0.000 0.303 447 T C -3.002 171.831 174.700 0.222 0.000 1.310 447 T CA -1.601 60.679 62.100 0.300 0.000 1.007 447 T CB 1.622 70.570 68.868 0.132 0.000 1.335 447 T HN 0.318 nan 8.240 nan 0.000 0.504 448 P HA 0.411 nan 4.420 nan 0.000 0.271 448 P C -0.245 176.972 177.300 -0.138 0.000 1.216 448 P CA -0.207 62.771 63.100 -0.204 0.000 0.776 448 P CB 0.145 31.741 31.700 -0.173 0.000 0.881 449 c N 0.000 118.485 118.600 -0.191 0.000 2.653 449 c HA 0.000 4.570 4.570 0.000 0.000 0.325 449 c CA 0.000 56.260 56.329 -0.115 0.000 1.963 449 c CB 0.000 42.468 42.510 -0.070 0.000 2.134 449 c HN 0.000 nan 8.230 nan 0.000 0.568