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 2fyu_1_C DATA FIRST_RESID 2 DATA SEQUENCE TNIRKSHPLM KIVNNAFIDL PAPSNISSWW NFGSLLGICL ILQILTGLFL DATA SEQUENCE AMHYTSDTTT AFSSVTHICR DVNYGWIIRY MHANGASMFF ICLYMHVGRG DATA SEQUENCE LYYGSYTFLE TWNIGVILLL TVMATAFMGY VLPWGQMSFW GATVITNLLS DATA SEQUENCE AIPYIGTNLV EWIWGGFSVD KATLTRFFAF HFILPFIIMA IAMVHLLFLH DATA SEQUENCE ETGSNNPTGI SSDVDKIPFH PYYTIKDILG ALLLILALML LVLFAPDLLG DATA SEQUENCE DPDNYTPANP LNTPPHIKPE WYFLFAYAIL RSIPNKLGGV LALAFSILIL DATA SEQUENCE ALIPLLHTSK QRSMMFRPLS QCLFWALVAD LLTLTWIGGQ PVEHPYITIG DATA SEQUENCE QLASVLYFLL ILVLMPTAGT IENKLLKW 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.708 174.700 0.013 0.000 1.109 2 T CA 0.000 62.107 62.100 0.012 0.000 1.349 2 T CB 0.000 68.876 68.868 0.013 0.000 0.612 3 N N 1.341 120.050 118.700 0.014 0.000 2.479 3 N HA 0.145 4.885 4.740 -0.000 0.000 0.257 3 N C 1.467 176.990 175.510 0.020 0.000 1.232 3 N CA -0.509 52.550 53.050 0.015 0.000 0.920 3 N CB 0.588 39.085 38.487 0.016 0.000 1.105 3 N HN 0.564 nan 8.380 nan 0.000 0.444 4 I N 2.277 122.855 120.570 0.014 0.000 2.179 4 I HA -0.225 3.945 4.170 -0.000 0.000 0.242 4 I C 2.277 178.417 176.117 0.038 0.000 1.088 4 I CA 1.123 62.434 61.300 0.018 0.000 1.357 4 I CB -0.908 37.077 38.000 -0.024 0.000 1.051 4 I HN 0.612 nan 8.210 nan 0.000 0.409 5 R N 1.075 121.587 120.500 0.020 0.000 2.170 5 R HA -0.167 4.173 4.340 -0.000 0.000 0.242 5 R C 2.131 178.456 176.300 0.042 0.000 1.145 5 R CA 1.320 57.436 56.100 0.027 0.000 0.984 5 R CB 0.079 30.387 30.300 0.013 0.000 0.869 5 R HN 0.386 nan 8.270 nan 0.000 0.455 6 K N -1.431 118.992 120.400 0.038 0.000 2.284 6 K HA 0.018 4.338 4.320 -0.000 0.000 0.198 6 K C 1.484 178.101 176.600 0.028 0.000 1.048 6 K CA 1.208 57.511 56.287 0.027 0.000 0.987 6 K CB 0.628 33.140 32.500 0.020 0.000 0.800 6 K HN 0.184 nan 8.250 nan 0.000 0.486 7 S N -1.586 114.141 115.700 0.046 0.000 2.684 7 S HA 0.004 4.474 4.470 -0.000 0.000 0.268 7 S C 0.119 174.747 174.600 0.047 0.000 1.075 7 S CA -0.419 57.801 58.200 0.034 0.000 1.184 7 S CB -0.220 62.995 63.200 0.025 0.000 1.129 7 S HN 0.255 nan 8.310 nan 0.000 0.630 8 H N 4.475 123.543 119.070 -0.004 0.000 3.107 8 H HA 0.264 4.820 4.556 -0.000 0.000 0.301 8 H C -1.946 173.379 175.328 -0.004 0.000 0.981 8 H CA -0.559 55.488 56.048 -0.002 0.000 1.443 8 H CB 0.943 30.705 29.762 -0.000 0.000 1.479 8 H HN 0.054 nan 8.280 nan 0.000 0.564 9 P HA -0.160 nan 4.420 nan 0.000 0.218 9 P C 1.450 178.659 177.300 -0.152 0.000 1.149 9 P CA 0.987 63.944 63.100 -0.239 0.000 0.817 9 P CB 0.322 31.869 31.700 -0.254 0.000 0.785 10 L N -1.990 119.133 121.223 -0.166 0.000 2.102 10 L HA -0.015 4.325 4.340 -0.000 0.000 0.202 10 L C 2.292 179.247 176.870 0.141 0.000 1.076 10 L CA 1.085 55.953 54.840 0.047 0.000 0.761 10 L CB -0.408 41.726 42.059 0.125 0.000 0.921 10 L HN -0.044 nan 8.230 nan 0.000 0.444 11 M N -0.425 119.349 119.600 0.291 0.000 2.229 11 M HA -0.209 4.271 4.480 -0.000 0.000 0.264 11 M C 2.075 178.430 176.300 0.092 0.000 1.063 11 M CA 1.340 56.745 55.300 0.176 0.000 1.114 11 M CB -0.649 32.042 32.600 0.152 0.000 1.387 11 M HN 0.162 nan 8.290 nan 0.000 0.420 12 K N 0.415 120.856 120.400 0.069 0.000 2.071 12 K HA -0.241 4.079 4.320 -0.000 0.000 0.217 12 K C 1.746 178.338 176.600 -0.015 0.000 1.054 12 K CA 1.647 57.942 56.287 0.014 0.000 0.937 12 K CB -0.190 32.304 32.500 -0.010 0.000 0.719 12 K HN 0.250 nan 8.250 nan 0.000 0.454 13 I N 0.618 121.181 120.570 -0.011 0.000 2.202 13 I HA -0.207 3.963 4.170 -0.000 0.000 0.242 13 I C 2.436 178.510 176.117 -0.071 0.000 1.091 13 I CA 1.131 62.406 61.300 -0.042 0.000 1.368 13 I CB -1.301 36.688 38.000 -0.019 0.000 1.058 13 I HN -0.017 nan 8.210 nan 0.000 0.410 14 V N 1.654 121.578 119.914 0.017 0.000 2.332 14 V HA -0.294 3.826 4.120 -0.000 0.000 0.248 14 V C 2.391 178.503 176.094 0.030 0.000 1.055 14 V CA 2.292 64.653 62.300 0.103 0.000 1.038 14 V CB -1.194 30.741 31.823 0.187 0.000 0.651 14 V HN 0.411 nan 8.190 nan 0.000 0.450 15 N N 1.153 119.858 118.700 0.007 0.000 2.069 15 N HA -0.184 4.556 4.740 -0.000 0.000 0.191 15 N C 1.517 176.979 175.510 -0.080 0.000 1.031 15 N CA 1.925 54.969 53.050 -0.009 0.000 0.852 15 N CB -0.288 38.201 38.487 0.005 0.000 1.018 15 N HN 0.476 nan 8.380 nan 0.000 0.423 16 N N -0.407 118.209 118.700 -0.141 0.000 2.457 16 N HA 0.025 4.765 4.740 -0.000 0.000 0.180 16 N C 0.969 176.211 175.510 -0.447 0.000 1.050 16 N CA 0.879 53.794 53.050 -0.225 0.000 0.906 16 N CB -0.103 38.280 38.487 -0.175 0.000 0.968 16 N HN 0.379 nan 8.380 nan 0.000 0.445 17 A N -0.729 121.766 122.820 -0.541 0.000 1.973 17 A HA 0.256 4.576 4.320 -0.000 0.000 0.210 17 A C 0.952 177.902 177.584 -1.057 0.000 1.200 17 A CA 0.457 51.935 52.037 -0.932 0.000 0.707 17 A CB 0.080 18.369 19.000 -1.185 0.000 0.862 17 A HN 0.157 nan 8.150 nan 0.000 0.461 18 F N -1.429 118.363 119.950 -0.262 0.000 2.880 18 F HA 0.324 4.851 4.527 -0.000 0.000 0.346 18 F C 1.383 177.260 175.800 0.127 0.000 1.054 18 F CA -0.473 57.399 58.000 -0.212 0.000 1.151 18 F CB 0.535 39.500 39.000 -0.058 0.000 1.066 18 F HN 0.046 nan 8.300 nan 0.000 0.566 19 I N -0.893 119.806 120.570 0.214 0.000 3.534 19 I HA 0.182 4.351 4.170 -0.000 0.000 0.251 19 I C 0.771 177.031 176.117 0.238 0.000 1.136 19 I CA 0.618 62.066 61.300 0.248 0.000 1.475 19 I CB -0.758 37.309 38.000 0.112 0.000 1.526 19 I HN -0.147 nan 8.210 nan 0.000 0.454 20 D N 1.140 121.610 120.400 0.117 0.000 2.369 20 D HA 0.172 4.812 4.640 -0.000 0.000 0.211 20 D C 0.637 176.973 176.300 0.060 0.000 1.077 20 D CA -0.090 53.965 54.000 0.091 0.000 0.842 20 D CB 0.369 41.195 40.800 0.044 0.000 0.947 20 D HN 0.012 nan 8.370 nan 0.000 0.509 21 L N 2.362 123.604 121.223 0.031 0.000 2.615 21 L HA 0.184 4.524 4.340 -0.000 0.000 0.271 21 L C -2.382 174.548 176.870 0.099 0.000 1.183 21 L CA -0.953 53.861 54.840 -0.044 0.000 0.933 21 L CB 0.181 42.095 42.059 -0.242 0.000 1.199 21 L HN -0.226 nan 8.230 nan 0.000 0.487 22 P HA 0.206 nan 4.420 nan 0.000 0.265 22 P C -1.164 176.200 177.300 0.107 0.000 1.222 22 P CA 0.087 63.237 63.100 0.084 0.000 0.767 22 P CB 0.725 32.448 31.700 0.038 0.000 0.801 23 A N 5.720 128.641 122.820 0.168 0.000 2.374 23 A HA 0.709 5.029 4.320 -0.000 0.000 0.317 23 A C -2.689 174.945 177.584 0.083 0.000 1.094 23 A CA -2.317 49.810 52.037 0.151 0.000 0.765 23 A CB 0.620 19.794 19.000 0.290 0.000 1.268 23 A HN 0.270 nan 8.150 nan 0.000 0.438 24 P HA 0.024 nan 4.420 nan 0.000 0.263 24 P C 1.112 178.407 177.300 -0.007 0.000 1.195 24 P CA 0.581 63.639 63.100 -0.070 0.000 0.762 24 P CB 0.829 32.407 31.700 -0.203 0.000 0.799 25 S N 2.838 118.527 115.700 -0.018 0.000 2.407 25 S HA -0.243 4.227 4.470 -0.000 0.000 0.235 25 S C 1.274 175.853 174.600 -0.036 0.000 1.036 25 S CA 1.675 59.845 58.200 -0.050 0.000 1.013 25 S CB -0.898 62.241 63.200 -0.102 0.000 0.820 25 S HN 0.611 nan 8.310 nan 0.000 0.476 26 N N 1.803 120.450 118.700 -0.087 0.000 2.205 26 N HA 0.090 4.829 4.740 -0.000 0.000 0.201 26 N C 0.419 175.793 175.510 -0.226 0.000 1.128 26 N CA -0.163 52.815 53.050 -0.120 0.000 0.867 26 N CB -0.648 37.774 38.487 -0.108 0.000 0.996 26 N HN 0.757 nan 8.380 nan 0.000 0.503 27 I N 0.947 121.306 120.570 -0.353 0.000 2.668 27 I HA 0.117 4.287 4.170 -0.000 0.000 0.285 27 I C 0.570 176.576 176.117 -0.187 0.000 1.168 27 I CA -0.640 60.270 61.300 -0.649 0.000 1.424 27 I CB 0.376 37.709 38.000 -1.112 0.000 1.377 27 I HN 0.037 nan 8.210 nan 0.000 0.560 28 S N 3.191 118.864 115.700 -0.045 0.000 2.681 28 S HA 0.270 4.740 4.470 -0.000 0.000 0.270 28 S C 1.184 175.952 174.600 0.280 0.000 1.209 28 S CA -0.142 58.169 58.200 0.184 0.000 0.988 28 S CB 1.451 64.827 63.200 0.294 0.000 1.006 28 S HN 0.789 nan 8.310 nan 0.000 0.558 29 S N 0.386 116.152 115.700 0.111 0.000 2.511 29 S HA -0.256 4.214 4.470 -0.000 0.000 0.282 29 S C 1.196 175.807 174.600 0.019 0.000 1.179 29 S CA 2.554 60.722 58.200 -0.052 0.000 1.125 29 S CB -0.920 62.123 63.200 -0.262 0.000 1.035 29 S HN 0.823 nan 8.310 nan 0.000 0.452 30 W N -0.089 121.464 121.300 0.421 0.000 2.525 30 W HA 0.043 4.703 4.660 -0.000 0.000 0.259 30 W C 1.954 178.678 176.519 0.342 0.000 1.253 30 W CA -0.319 57.308 57.345 0.470 0.000 1.262 30 W CB -0.243 29.426 29.460 0.348 0.000 1.122 30 W HN 0.394 nan 8.180 nan 0.000 0.607 31 W N 0.318 121.820 121.300 0.338 0.000 3.047 31 W HA -0.021 4.639 4.660 -0.000 0.000 0.250 31 W C 1.373 178.007 176.519 0.190 0.000 1.314 31 W CA 0.246 57.732 57.345 0.237 0.000 1.540 31 W CB -0.478 29.029 29.460 0.079 0.000 1.127 31 W HN -0.050 nan 8.180 nan 0.000 0.679 32 N N 0.548 119.375 118.700 0.211 0.000 2.364 32 N HA -0.137 4.603 4.740 -0.000 0.000 0.183 32 N C 1.177 176.634 175.510 -0.088 0.000 1.022 32 N CA 1.097 54.130 53.050 -0.028 0.000 0.883 32 N CB -0.531 37.804 38.487 -0.253 0.000 0.965 32 N HN 0.136 nan 8.380 nan 0.000 0.438 33 F N 0.823 120.913 119.950 0.235 0.000 2.502 33 F HA 0.060 4.587 4.527 -0.000 0.000 0.298 33 F C 2.446 178.277 175.800 0.053 0.000 1.111 33 F CA 0.429 58.539 58.000 0.184 0.000 1.445 33 F CB -0.572 38.599 39.000 0.284 0.000 1.081 33 F HN 0.002 nan 8.300 nan 0.000 0.558 34 G N -0.069 108.927 108.800 0.326 0.000 2.414 34 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.215 34 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.215 34 G C 1.846 176.811 174.900 0.108 0.000 1.188 34 G CA 1.042 46.264 45.100 0.202 0.000 0.783 34 G HN 0.409 nan 8.290 nan 0.000 0.537 35 S N 0.808 116.604 115.700 0.160 0.000 2.383 35 S HA -0.066 4.404 4.470 -0.000 0.000 0.229 35 S C 2.381 176.976 174.600 -0.008 0.000 1.030 35 S CA 1.332 59.594 58.200 0.104 0.000 1.002 35 S CB -0.495 62.799 63.200 0.157 0.000 0.829 35 S HN 0.274 nan 8.310 nan 0.000 0.467 36 L N 0.604 121.807 121.223 -0.033 0.000 2.046 36 L HA -0.023 4.317 4.340 -0.000 0.000 0.208 36 L C 2.678 179.443 176.870 -0.174 0.000 1.077 36 L CA 1.114 55.901 54.840 -0.087 0.000 0.747 36 L CB -0.668 41.344 42.059 -0.079 0.000 0.896 36 L HN 0.311 nan 8.230 nan 0.000 0.432 37 L N -0.416 120.682 121.223 -0.208 0.000 2.079 37 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 37 L C 2.639 179.229 176.870 -0.468 0.000 1.081 37 L CA 1.448 56.025 54.840 -0.438 0.000 0.752 37 L CB -1.038 40.801 42.059 -0.366 0.000 0.896 37 L HN 0.307 nan 8.230 nan 0.000 0.433 38 G N 0.190 108.853 108.800 -0.229 0.000 2.404 38 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.215 38 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.215 38 G C 1.487 176.280 174.900 -0.179 0.000 1.174 38 G CA 0.489 45.497 45.100 -0.154 0.000 0.780 38 G HN 0.146 nan 8.290 nan 0.000 0.537 39 I N 1.244 121.717 120.570 -0.162 0.000 2.145 39 I HA -0.216 3.954 4.170 -0.000 0.000 0.244 39 I C 2.945 178.936 176.117 -0.210 0.000 1.075 39 I CA 0.695 61.903 61.300 -0.153 0.000 1.332 39 I CB -1.569 36.363 38.000 -0.113 0.000 1.033 39 I HN 0.179 nan 8.210 nan 0.000 0.410 40 C N 0.178 119.264 119.300 -0.357 0.000 2.429 40 C HA -0.146 4.314 4.460 -0.000 0.000 0.277 40 C C 2.858 177.572 174.990 -0.460 0.000 1.262 40 C CA 0.383 59.103 59.018 -0.496 0.000 1.733 40 C CB -1.110 26.089 27.740 -0.903 0.000 2.010 40 C HN 0.497 nan 8.230 nan 0.000 0.483 41 L N 1.932 122.853 121.223 -0.503 0.000 2.017 41 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 41 L C 2.263 179.083 176.870 -0.084 0.000 1.073 41 L CA 2.105 56.863 54.840 -0.137 0.000 0.745 41 L CB -0.859 41.145 42.059 -0.091 0.000 0.894 41 L HN 0.528 nan 8.230 nan 0.000 0.432 42 I N -2.956 117.553 120.570 -0.101 0.000 2.394 42 I HA -0.220 3.950 4.170 -0.000 0.000 0.251 42 I C 2.299 178.394 176.117 -0.038 0.000 1.136 42 I CA 1.489 62.754 61.300 -0.058 0.000 1.425 42 I CB -0.563 37.410 38.000 -0.045 0.000 1.079 42 I HN 0.226 nan 8.210 nan 0.000 0.425 43 L N 0.284 121.475 121.223 -0.054 0.000 2.017 43 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 43 L C 2.804 179.691 176.870 0.028 0.000 1.073 43 L CA 1.406 56.231 54.840 -0.025 0.000 0.745 43 L CB -0.474 41.559 42.059 -0.043 0.000 0.894 43 L HN 0.335 nan 8.230 nan 0.000 0.432 44 Q N -0.450 119.363 119.800 0.023 0.000 2.124 44 Q HA -0.171 4.168 4.340 -0.000 0.000 0.202 44 Q C 2.223 178.280 176.000 0.095 0.000 0.977 44 Q CA 1.587 57.424 55.803 0.058 0.000 0.850 44 Q CB -0.319 28.441 28.738 0.036 0.000 0.901 44 Q HN 0.554 nan 8.270 nan 0.000 0.429 45 I N 0.211 120.774 120.570 -0.011 0.000 2.142 45 I HA -0.298 3.872 4.170 -0.000 0.000 0.240 45 I C 2.183 178.332 176.117 0.054 0.000 1.078 45 I CA 1.026 62.292 61.300 -0.056 0.000 1.343 45 I CB -0.221 37.706 38.000 -0.122 0.000 1.046 45 I HN 0.107 nan 8.210 nan 0.000 0.405 46 L N -0.320 120.956 121.223 0.088 0.000 2.023 46 L HA -0.178 4.162 4.340 -0.000 0.000 0.205 46 L C 2.832 179.826 176.870 0.207 0.000 1.073 46 L CA 1.933 56.866 54.840 0.154 0.000 0.745 46 L CB -1.198 40.896 42.059 0.058 0.000 0.900 46 L HN 0.387 nan 8.230 nan 0.000 0.435 47 T N -2.526 112.096 114.554 0.113 0.000 2.720 47 T HA -0.145 4.205 4.350 -0.000 0.000 0.268 47 T C 1.971 176.700 174.700 0.048 0.000 1.037 47 T CA 1.170 63.333 62.100 0.105 0.000 1.144 47 T CB -1.190 67.780 68.868 0.170 0.000 0.864 47 T HN 0.395 nan 8.240 nan 0.000 0.444 48 G N 1.492 110.296 108.800 0.006 0.000 2.418 48 G HA2 -0.097 3.863 3.960 -0.000 0.000 0.217 48 G HA3 -0.097 3.863 3.960 -0.000 0.000 0.217 48 G C 1.471 176.281 174.900 -0.151 0.000 1.158 48 G CA 0.932 45.886 45.100 -0.243 0.000 0.771 48 G HN 0.477 nan 8.290 nan 0.000 0.545 49 L N -0.394 120.802 121.223 -0.045 0.000 2.042 49 L HA 0.096 4.436 4.340 -0.000 0.000 0.210 49 L C 2.471 179.341 176.870 -0.000 0.000 1.076 49 L CA 1.594 56.417 54.840 -0.028 0.000 0.749 49 L CB -0.553 41.538 42.059 0.053 0.000 0.893 49 L HN 0.198 nan 8.230 nan 0.000 0.432 50 F N -1.081 118.855 119.950 -0.023 0.000 2.325 50 F HA -0.088 4.439 4.527 -0.000 0.000 0.299 50 F C 2.150 177.981 175.800 0.052 0.000 1.090 50 F CA 0.914 58.920 58.000 0.009 0.000 1.392 50 F CB -0.430 38.579 39.000 0.014 0.000 1.053 50 F HN 0.016 nan 8.300 nan 0.000 0.521 51 L N -0.771 120.544 121.223 0.153 0.000 2.093 51 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 51 L C 2.627 179.584 176.870 0.145 0.000 1.085 51 L CA 1.056 55.950 54.840 0.091 0.000 0.755 51 L CB -0.944 41.048 42.059 -0.111 0.000 0.904 51 L HN 0.100 nan 8.230 nan 0.000 0.435 52 A N -0.519 122.387 122.820 0.143 0.000 2.067 52 A HA -0.141 4.179 4.320 -0.000 0.000 0.219 52 A C 2.241 179.965 177.584 0.233 0.000 1.158 52 A CA 1.072 53.315 52.037 0.343 0.000 0.661 52 A CB -0.444 18.802 19.000 0.410 0.000 0.801 52 A HN 0.351 nan 8.150 nan 0.000 0.452 53 M N -1.176 118.426 119.600 0.003 0.000 2.549 53 M HA -0.084 4.396 4.480 -0.000 0.000 0.260 53 M C 1.246 177.307 176.300 -0.398 0.000 1.076 53 M CA 1.041 56.185 55.300 -0.260 0.000 1.090 53 M CB -0.123 32.176 32.600 -0.502 0.000 1.418 53 M HN 0.543 nan 8.290 nan 0.000 0.486 54 H N -3.586 115.554 119.070 0.116 0.000 3.329 54 H HA 0.123 4.679 4.556 -0.000 0.000 0.234 54 H C -0.157 175.241 175.328 0.117 0.000 0.957 54 H CA -0.279 55.844 56.048 0.125 0.000 1.066 54 H CB -0.078 29.745 29.762 0.101 0.000 1.435 54 H HN 0.217 nan 8.280 nan 0.000 0.513 55 Y N 4.507 124.853 120.300 0.077 0.000 2.620 55 Y HA 0.098 4.648 4.550 -0.000 0.000 0.330 55 Y C 0.334 176.115 175.900 -0.198 0.000 1.186 55 Y CA 0.139 58.182 58.100 -0.094 0.000 1.467 55 Y CB 0.557 38.900 38.460 -0.194 0.000 1.262 55 Y HN 0.016 nan 8.280 nan 0.000 0.550 56 T N 1.524 115.550 114.554 -0.880 0.000 2.888 56 T HA 0.335 4.685 4.350 -0.000 0.000 0.284 56 T C 0.323 174.228 174.700 -1.324 0.000 1.017 56 T CA -0.444 61.150 62.100 -0.843 0.000 1.022 56 T CB 1.508 70.112 68.868 -0.439 0.000 1.013 56 T HN 0.633 nan 8.240 nan 0.000 0.465 57 S N 0.168 115.368 115.700 -0.834 0.000 2.561 57 S HA 0.183 4.653 4.470 -0.000 0.000 0.245 57 S C -0.211 174.151 174.600 -0.397 0.000 1.001 57 S CA -0.668 57.177 58.200 -0.593 0.000 1.002 57 S CB -0.309 62.721 63.200 -0.283 0.000 0.805 57 S HN 0.750 nan 8.310 nan 0.000 0.458 58 D N 1.755 121.911 120.400 -0.407 0.000 2.193 58 D HA 0.206 4.846 4.640 -0.000 0.000 0.249 58 D C 1.444 177.501 176.300 -0.405 0.000 1.034 58 D CA 0.154 53.950 54.000 -0.342 0.000 0.902 58 D CB 2.279 42.932 40.800 -0.245 0.000 1.182 58 D HN 0.341 nan 8.370 nan 0.000 0.436 59 T N -0.516 113.768 114.554 -0.450 0.000 2.759 59 T HA -0.219 4.131 4.350 -0.000 0.000 0.269 59 T C 1.708 176.294 174.700 -0.189 0.000 1.042 59 T CA 2.050 63.848 62.100 -0.502 0.000 1.140 59 T CB -0.636 68.036 68.868 -0.327 0.000 0.864 59 T HN 0.516 nan 8.240 nan 0.000 0.455 60 T N -1.350 113.119 114.554 -0.142 0.000 2.962 60 T HA -0.000 4.349 4.350 -0.000 0.000 0.270 60 T C 1.865 176.527 174.700 -0.063 0.000 1.088 60 T CA 1.555 63.609 62.100 -0.075 0.000 1.127 60 T CB -0.475 68.346 68.868 -0.078 0.000 0.883 60 T HN 0.508 nan 8.240 nan 0.000 0.493 61 T N -0.757 113.727 114.554 -0.117 0.000 3.087 61 T HA 0.601 4.951 4.350 -0.000 0.000 0.283 61 T C 1.895 176.506 174.700 -0.149 0.000 0.956 61 T CA 0.407 62.436 62.100 -0.118 0.000 0.894 61 T CB -0.287 68.491 68.868 -0.151 0.000 1.160 61 T HN 0.374 nan 8.240 nan 0.000 0.532 62 A N 0.568 123.286 122.820 -0.171 0.000 1.873 62 A HA 0.097 4.417 4.320 -0.000 0.000 0.215 62 A C 1.773 179.405 177.584 0.080 0.000 1.186 62 A CA 1.279 53.209 52.037 -0.179 0.000 0.616 62 A CB -1.030 17.879 19.000 -0.153 0.000 0.823 62 A HN 0.569 nan 8.150 nan 0.000 0.442 63 F N 0.442 120.428 119.950 0.060 0.000 2.102 63 F HA -0.155 4.372 4.527 -0.000 0.000 0.298 63 F C 2.858 178.691 175.800 0.055 0.000 1.105 63 F CA 1.859 59.911 58.000 0.087 0.000 1.239 63 F CB -0.172 38.891 39.000 0.105 0.000 0.991 63 F HN 0.242 nan 8.300 nan 0.000 0.474 64 S N -0.625 115.222 115.700 0.245 0.000 2.368 64 S HA -0.196 4.274 4.470 -0.000 0.000 0.225 64 S C 2.336 176.981 174.600 0.076 0.000 1.030 64 S CA 1.588 59.879 58.200 0.151 0.000 0.999 64 S CB -0.693 62.564 63.200 0.094 0.000 0.844 64 S HN 0.593 nan 8.310 nan 0.000 0.459 65 S N 0.624 116.336 115.700 0.019 0.000 2.382 65 S HA -0.044 4.426 4.470 -0.000 0.000 0.228 65 S C 1.823 176.484 174.600 0.102 0.000 1.027 65 S CA 1.255 59.485 58.200 0.049 0.000 0.991 65 S CB -0.779 62.364 63.200 -0.095 0.000 0.823 65 S HN 0.337 nan 8.310 nan 0.000 0.469 66 V N 2.186 122.125 119.914 0.042 0.000 2.358 66 V HA -0.151 3.969 4.120 -0.000 0.000 0.246 66 V C 2.901 178.944 176.094 -0.084 0.000 1.047 66 V CA 2.247 64.528 62.300 -0.033 0.000 1.035 66 V CB -1.533 30.209 31.823 -0.135 0.000 0.658 66 V HN 0.577 nan 8.190 nan 0.000 0.452 67 T N -0.882 113.618 114.554 -0.090 0.000 2.684 67 T HA -0.285 4.065 4.350 -0.000 0.000 0.267 67 T C 1.848 176.580 174.700 0.053 0.000 1.036 67 T CA 1.985 64.081 62.100 -0.006 0.000 1.148 67 T CB -0.508 68.402 68.868 0.069 0.000 0.863 67 T HN 0.684 nan 8.240 nan 0.000 0.436 68 H N 0.719 119.778 119.070 -0.017 0.000 2.352 68 H HA -0.066 4.489 4.556 -0.000 0.000 0.299 68 H C 2.263 177.557 175.328 -0.058 0.000 1.097 68 H CA 1.470 57.503 56.048 -0.026 0.000 1.311 68 H CB -0.332 29.416 29.762 -0.023 0.000 1.377 68 H HN 0.348 nan 8.280 nan 0.000 0.504 69 I N 0.303 120.721 120.570 -0.252 0.000 2.163 69 I HA -0.341 3.829 4.170 -0.000 0.000 0.243 69 I C 2.813 178.815 176.117 -0.191 0.000 1.085 69 I CA 1.360 62.477 61.300 -0.304 0.000 1.347 69 I CB -0.254 37.657 38.000 -0.148 0.000 1.044 69 I HN 0.361 nan 8.210 nan 0.000 0.408 70 C N 0.382 119.626 119.300 -0.092 0.000 2.485 70 C HA 0.025 4.485 4.460 -0.000 0.000 0.277 70 C C 2.700 177.721 174.990 0.052 0.000 1.376 70 C CA 0.213 59.233 59.018 0.004 0.000 1.759 70 C CB -1.018 26.734 27.740 0.019 0.000 1.970 70 C HN 0.445 nan 8.230 nan 0.000 0.509 71 R N 0.682 121.186 120.500 0.008 0.000 2.103 71 R HA 0.122 4.462 4.340 -0.000 0.000 0.212 71 R C 0.900 177.191 176.300 -0.016 0.000 1.107 71 R CA 1.033 57.139 56.100 0.009 0.000 1.025 71 R CB -0.686 29.631 30.300 0.028 0.000 0.929 71 R HN 0.374 nan 8.270 nan 0.000 0.456 72 D N 0.752 121.113 120.400 -0.064 0.000 2.431 72 D HA 0.088 4.728 4.640 -0.000 0.000 0.235 72 D C 0.292 176.501 176.300 -0.152 0.000 0.980 72 D CA 0.280 54.245 54.000 -0.059 0.000 0.912 72 D CB 0.363 41.215 40.800 0.086 0.000 1.056 72 D HN -0.177 nan 8.370 nan 0.000 0.494 73 V N 2.921 122.623 119.914 -0.352 0.000 2.485 73 V HA -0.022 4.098 4.120 -0.000 0.000 0.287 73 V C 0.005 175.979 176.094 -0.199 0.000 1.022 73 V CA -0.261 61.810 62.300 -0.382 0.000 1.067 73 V CB -0.240 31.148 31.823 -0.724 0.000 0.967 73 V HN 0.125 nan 8.190 nan 0.000 0.479 74 N N 5.741 124.364 118.700 -0.128 0.000 2.386 74 N HA 0.078 4.818 4.740 -0.000 0.000 0.273 74 N C -0.103 175.374 175.510 -0.054 0.000 1.331 74 N CA 0.041 53.007 53.050 -0.139 0.000 0.891 74 N CB -0.379 38.097 38.487 -0.019 0.000 1.139 74 N HN 0.754 nan 8.380 nan 0.000 0.487 75 Y N -1.228 119.008 120.300 -0.106 0.000 4.409 75 Y HA -0.281 4.269 4.550 -0.000 0.000 0.228 75 Y C 1.821 177.440 175.900 -0.468 0.000 1.108 75 Y CA 0.351 58.211 58.100 -0.399 0.000 1.955 75 Y CB -1.897 36.350 38.460 -0.355 0.000 1.615 75 Y HN 0.757 nan 8.280 nan 0.000 0.665 76 G N 0.747 109.438 108.800 -0.182 0.000 2.422 76 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.218 76 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.218 76 G C 1.378 176.149 174.900 -0.215 0.000 1.146 76 G CA 0.973 45.964 45.100 -0.182 0.000 0.769 76 G HN 0.804 nan 8.290 nan 0.000 0.547 77 W N 2.379 123.548 121.300 -0.219 0.000 2.335 77 W HA -0.155 4.505 4.660 -0.000 0.000 0.311 77 W C 2.068 178.374 176.519 -0.356 0.000 1.213 77 W CA 1.395 58.510 57.345 -0.384 0.000 1.274 77 W CB -1.231 28.133 29.460 -0.160 0.000 1.148 77 W HN 0.348 nan 8.180 nan 0.000 0.498 78 I N 0.136 120.194 120.570 -0.854 0.000 2.226 78 I HA -0.200 3.970 4.170 -0.000 0.000 0.245 78 I C 2.604 178.565 176.117 -0.261 0.000 1.100 78 I CA 1.761 62.721 61.300 -0.567 0.000 1.374 78 I CB -1.294 36.234 38.000 -0.787 0.000 1.057 78 I HN -0.126 nan 8.210 nan 0.000 0.413 79 I N 0.395 120.798 120.570 -0.278 0.000 2.142 79 I HA -0.239 3.931 4.170 -0.000 0.000 0.240 79 I C 2.896 178.972 176.117 -0.068 0.000 1.078 79 I CA 1.387 62.600 61.300 -0.146 0.000 1.343 79 I CB -0.535 37.394 38.000 -0.120 0.000 1.046 79 I HN 0.238 nan 8.210 nan 0.000 0.405 80 R N 0.433 120.841 120.500 -0.155 0.000 2.096 80 R HA -0.221 4.119 4.340 -0.000 0.000 0.240 80 R C 2.367 178.683 176.300 0.026 0.000 1.139 80 R CA 2.100 58.115 56.100 -0.142 0.000 0.952 80 R CB -0.455 29.645 30.300 -0.332 0.000 0.854 80 R HN 0.324 nan 8.270 nan 0.000 0.436 81 Y N -0.132 120.252 120.300 0.140 0.000 2.337 81 Y HA 0.007 4.557 4.550 -0.000 0.000 0.293 81 Y C 2.415 178.400 175.900 0.141 0.000 1.123 81 Y CA 0.643 58.842 58.100 0.165 0.000 1.201 81 Y CB -0.599 37.986 38.460 0.208 0.000 1.011 81 Y HN -0.010 nan 8.280 nan 0.000 0.545 82 M N -1.093 118.639 119.600 0.219 0.000 2.149 82 M HA -0.268 4.212 4.480 -0.000 0.000 0.261 82 M C 2.057 178.459 176.300 0.170 0.000 1.064 82 M CA 1.997 57.384 55.300 0.145 0.000 1.102 82 M CB -0.501 32.131 32.600 0.053 0.000 1.369 82 M HN 0.322 nan 8.290 nan 0.000 0.408 83 H N -0.023 119.104 119.070 0.096 0.000 2.299 83 H HA -0.014 4.542 4.556 -0.000 0.000 0.302 83 H C 1.982 177.409 175.328 0.165 0.000 1.078 83 H CA 2.192 58.304 56.048 0.107 0.000 1.323 83 H CB -0.040 29.766 29.762 0.073 0.000 1.381 83 H HN 0.322 nan 8.280 nan 0.000 0.498 84 A N 0.526 123.513 122.820 0.277 0.000 1.883 84 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 84 A C 2.166 179.907 177.584 0.262 0.000 1.186 84 A CA 1.897 54.100 52.037 0.276 0.000 0.624 84 A CB -0.418 18.784 19.000 0.336 0.000 0.822 84 A HN 0.558 nan 8.150 nan 0.000 0.444 85 N N -0.279 118.572 118.700 0.252 0.000 2.409 85 N HA -0.058 4.682 4.740 -0.000 0.000 0.179 85 N C 1.810 177.442 175.510 0.203 0.000 1.032 85 N CA 1.041 54.234 53.050 0.238 0.000 0.898 85 N CB -0.378 38.237 38.487 0.214 0.000 0.971 85 N HN 0.490 nan 8.380 nan 0.000 0.441 86 G N 1.218 110.106 108.800 0.147 0.000 2.418 86 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.217 86 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.217 86 G C 1.694 176.683 174.900 0.149 0.000 1.158 86 G CA 1.031 46.194 45.100 0.105 0.000 0.771 86 G HN 0.369 nan 8.290 nan 0.000 0.545 87 A N 0.621 123.511 122.820 0.116 0.000 1.917 87 A HA -0.080 4.240 4.320 -0.000 0.000 0.219 87 A C 2.693 180.426 177.584 0.247 0.000 1.182 87 A CA 2.481 54.609 52.037 0.151 0.000 0.633 87 A CB -0.700 18.373 19.000 0.122 0.000 0.819 87 A HN 0.336 nan 8.150 nan 0.000 0.448 88 S N -1.013 114.894 115.700 0.346 0.000 2.357 88 S HA -0.108 4.362 4.470 -0.000 0.000 0.221 88 S C 2.066 176.973 174.600 0.513 0.000 1.031 88 S CA 1.562 60.094 58.200 0.554 0.000 0.982 88 S CB -0.315 63.301 63.200 0.694 0.000 0.853 88 S HN 0.468 nan 8.310 nan 0.000 0.458 89 M N 0.596 120.395 119.600 0.332 0.000 2.108 89 M HA -0.119 4.361 4.480 -0.000 0.000 0.257 89 M C 1.799 178.226 176.300 0.212 0.000 1.071 89 M CA 1.379 56.823 55.300 0.239 0.000 1.093 89 M CB -1.641 31.047 32.600 0.147 0.000 1.345 89 M HN 0.283 nan 8.290 nan 0.000 0.403 90 F N -0.001 119.948 119.950 -0.002 0.000 2.095 90 F HA -0.218 4.309 4.527 -0.000 0.000 0.298 90 F C 2.150 177.744 175.800 -0.343 0.000 1.104 90 F CA 1.560 59.448 58.000 -0.187 0.000 1.232 90 F CB -0.688 38.138 39.000 -0.290 0.000 0.987 90 F HN 0.010 nan 8.300 nan 0.000 0.475 91 F N -0.977 118.933 119.950 -0.065 0.000 2.259 91 F HA -0.165 4.362 4.527 -0.000 0.000 0.298 91 F C 2.417 178.083 175.800 -0.223 0.000 1.088 91 F CA 0.481 58.220 58.000 -0.436 0.000 1.358 91 F CB -0.440 37.993 39.000 -0.944 0.000 1.040 91 F HN -0.092 nan 8.300 nan 0.000 0.505 92 I N -0.678 120.121 120.570 0.381 0.000 2.226 92 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 92 I C 2.263 178.490 176.117 0.183 0.000 1.100 92 I CA 1.286 62.821 61.300 0.392 0.000 1.374 92 I CB -0.923 37.274 38.000 0.328 0.000 1.057 92 I HN 0.221 nan 8.210 nan 0.000 0.413 93 C N -0.043 119.350 119.300 0.155 0.000 2.457 93 C HA -0.095 4.365 4.460 -0.000 0.000 0.278 93 C C 2.654 177.666 174.990 0.037 0.000 1.309 93 C CA -0.051 59.061 59.018 0.158 0.000 1.735 93 C CB -0.942 26.930 27.740 0.219 0.000 1.992 93 C HN 0.401 nan 8.230 nan 0.000 0.493 94 L N 0.140 121.347 121.223 -0.026 0.000 2.042 94 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 94 L C 2.285 179.252 176.870 0.162 0.000 1.076 94 L CA 2.069 56.885 54.840 -0.040 0.000 0.749 94 L CB -1.297 40.592 42.059 -0.285 0.000 0.893 94 L HN 0.331 nan 8.230 nan 0.000 0.432 95 Y N -2.046 118.311 120.300 0.095 0.000 2.286 95 Y HA -0.101 4.449 4.550 -0.000 0.000 0.293 95 Y C 2.468 178.376 175.900 0.014 0.000 1.124 95 Y CA 0.442 58.593 58.100 0.084 0.000 1.178 95 Y CB -0.712 37.848 38.460 0.167 0.000 1.010 95 Y HN 0.104 nan 8.280 nan 0.000 0.536 96 M N -0.893 118.745 119.600 0.065 0.000 2.108 96 M HA -0.224 4.256 4.480 -0.000 0.000 0.261 96 M C 2.090 178.368 176.300 -0.037 0.000 1.066 96 M CA 1.735 56.937 55.300 -0.163 0.000 1.107 96 M CB -1.566 30.420 32.600 -1.022 0.000 1.356 96 M HN 0.341 nan 8.290 nan 0.000 0.406 97 H N 0.186 119.210 119.070 -0.077 0.000 2.326 97 H HA -0.042 4.514 4.556 -0.000 0.000 0.301 97 H C 1.992 177.386 175.328 0.110 0.000 1.081 97 H CA 1.800 57.901 56.048 0.088 0.000 1.334 97 H CB 0.116 29.963 29.762 0.140 0.000 1.385 97 H HN 0.052 nan 8.280 nan 0.000 0.504 98 V N -0.058 120.006 119.914 0.249 0.000 2.295 98 V HA -0.225 3.895 4.120 -0.000 0.000 0.246 98 V C 2.677 178.896 176.094 0.209 0.000 1.049 98 V CA 1.893 64.309 62.300 0.193 0.000 1.024 98 V CB -1.161 30.749 31.823 0.144 0.000 0.648 98 V HN 0.727 nan 8.190 nan 0.000 0.447 99 G N -0.243 108.634 108.800 0.128 0.000 2.418 99 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.217 99 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.217 99 G C 1.716 176.632 174.900 0.027 0.000 1.158 99 G CA 0.767 45.937 45.100 0.116 0.000 0.771 99 G HN 0.313 nan 8.290 nan 0.000 0.545 100 R N 1.123 121.578 120.500 -0.076 0.000 2.097 100 R HA -0.096 4.244 4.340 -0.000 0.000 0.236 100 R C 2.738 179.040 176.300 0.003 0.000 1.135 100 R CA 2.171 58.210 56.100 -0.101 0.000 0.934 100 R CB -1.405 28.820 30.300 -0.125 0.000 0.846 100 R HN 0.277 nan 8.270 nan 0.000 0.431 101 G N 1.318 110.152 108.800 0.057 0.000 2.505 101 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.220 101 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.220 101 G C 1.680 176.691 174.900 0.185 0.000 1.145 101 G CA 0.968 46.187 45.100 0.197 0.000 0.761 101 G HN 0.347 nan 8.290 nan 0.000 0.571 102 L N -1.381 119.988 121.223 0.243 0.000 2.005 102 L HA 0.035 4.375 4.340 -0.000 0.000 0.207 102 L C 2.544 179.421 176.870 0.012 0.000 1.072 102 L CA 1.554 56.525 54.840 0.217 0.000 0.744 102 L CB -0.372 41.865 42.059 0.297 0.000 0.895 102 L HN 0.346 nan 8.230 nan 0.000 0.433 103 Y N -1.471 118.529 120.300 -0.499 0.000 2.200 103 Y HA -0.268 4.282 4.550 -0.000 0.000 0.290 103 Y C 1.689 177.129 175.900 -0.767 0.000 1.137 103 Y CA 1.666 59.128 58.100 -1.064 0.000 1.163 103 Y CB -0.089 37.290 38.460 -1.802 0.000 0.988 103 Y HN 0.172 nan 8.280 nan 0.000 0.518 104 Y N -0.419 119.776 120.300 -0.175 0.000 2.466 104 Y HA 0.248 4.798 4.550 -0.000 0.000 0.272 104 Y C 1.734 177.461 175.900 -0.288 0.000 1.169 104 Y CA 0.137 58.151 58.100 -0.143 0.000 1.285 104 Y CB 0.257 38.762 38.460 0.074 0.000 1.078 104 Y HN 0.216 nan 8.280 nan 0.000 0.523 105 G N -0.143 108.440 108.800 -0.362 0.000 2.179 105 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.257 105 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.257 105 G C 1.061 175.363 174.900 -0.998 0.000 1.010 105 G CA 0.666 45.214 45.100 -0.919 0.000 0.736 105 G HN 0.397 nan 8.290 nan 0.000 0.513 106 S N -0.682 114.667 115.700 -0.585 0.000 2.474 106 S HA -0.092 4.378 4.470 -0.000 0.000 0.235 106 S C 1.888 176.219 174.600 -0.448 0.000 0.997 106 S CA 1.591 59.514 58.200 -0.461 0.000 0.949 106 S CB -0.437 62.699 63.200 -0.106 0.000 0.766 106 S HN 0.992 nan 8.310 nan 0.000 0.517 107 Y N 2.272 122.237 120.300 -0.560 0.000 2.483 107 Y HA -0.104 4.446 4.550 -0.000 0.000 0.291 107 Y C 2.350 177.924 175.900 -0.543 0.000 1.143 107 Y CA 0.961 58.527 58.100 -0.890 0.000 1.289 107 Y CB -1.819 35.517 38.460 -1.873 0.000 0.983 107 Y HN 0.289 nan 8.280 nan 0.000 0.556 108 T N -2.266 111.895 114.554 -0.656 0.000 2.881 108 T HA -0.189 4.161 4.350 -0.000 0.000 0.270 108 T C 0.387 174.988 174.700 -0.164 0.000 1.068 108 T CA 0.304 62.142 62.100 -0.437 0.000 1.131 108 T CB -1.074 67.443 68.868 -0.584 0.000 0.871 108 T HN 0.207 nan 8.240 nan 0.000 0.479 109 F N 2.148 122.044 119.950 -0.090 0.000 2.670 109 F HA 0.378 4.905 4.527 -0.000 0.000 0.345 109 F C 1.340 177.168 175.800 0.048 0.000 1.303 109 F CA -1.951 56.048 58.000 -0.003 0.000 1.172 109 F CB -1.352 37.670 39.000 0.036 0.000 1.602 109 F HN 0.049 nan 8.300 nan 0.000 0.679 110 L N 0.820 122.146 121.223 0.172 0.000 1.997 110 L HA -0.293 4.047 4.340 -0.000 0.000 0.216 110 L C 2.068 179.008 176.870 0.117 0.000 1.074 110 L CA 1.876 56.791 54.840 0.126 0.000 0.763 110 L CB -0.183 41.907 42.059 0.052 0.000 0.890 110 L HN 0.368 nan 8.230 nan 0.000 0.434 111 E N -1.425 118.744 120.200 -0.052 0.000 2.072 111 E HA -0.153 4.196 4.350 -0.000 0.000 0.190 111 E C 2.052 178.558 176.600 -0.157 0.000 0.982 111 E CA 1.577 57.775 56.400 -0.337 0.000 0.803 111 E CB -0.390 28.688 29.700 -1.036 0.000 0.755 111 E HN 0.351 nan 8.360 nan 0.000 0.453 112 T N 0.739 115.319 114.554 0.042 0.000 2.684 112 T HA -0.196 4.154 4.350 -0.000 0.000 0.267 112 T C 1.233 176.155 174.700 0.370 0.000 1.036 112 T CA 1.281 63.488 62.100 0.179 0.000 1.148 112 T CB -0.365 68.586 68.868 0.140 0.000 0.863 112 T HN 0.405 nan 8.240 nan 0.000 0.436 113 W N 2.284 123.692 121.300 0.180 0.000 2.354 113 W HA -0.093 4.567 4.660 -0.000 0.000 0.315 113 W C 2.097 178.704 176.519 0.147 0.000 1.206 113 W CA 0.963 58.424 57.345 0.193 0.000 1.290 113 W CB -0.606 28.956 29.460 0.169 0.000 1.152 113 W HN 0.234 nan 8.180 nan 0.000 0.489 114 N N 0.842 119.692 118.700 0.251 0.000 2.289 114 N HA -0.185 4.555 4.740 -0.000 0.000 0.184 114 N C 1.579 177.097 175.510 0.013 0.000 1.016 114 N CA 1.474 54.579 53.050 0.091 0.000 0.872 114 N CB -0.216 38.335 38.487 0.107 0.000 0.973 114 N HN 0.113 nan 8.380 nan 0.000 0.433 115 I N 0.400 121.012 120.570 0.070 0.000 2.500 115 I HA -0.076 4.094 4.170 -0.000 0.000 0.252 115 I C 2.440 178.537 176.117 -0.034 0.000 1.142 115 I CA 0.658 62.007 61.300 0.081 0.000 1.451 115 I CB -1.487 36.651 38.000 0.230 0.000 1.093 115 I HN 0.056 nan 8.210 nan 0.000 0.430 116 G N 0.801 109.574 108.800 -0.046 0.000 2.422 116 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.218 116 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.218 116 G C 1.836 176.578 174.900 -0.263 0.000 1.146 116 G CA 0.811 45.775 45.100 -0.227 0.000 0.769 116 G HN 0.247 nan 8.290 nan 0.000 0.547 117 V N 1.671 121.401 119.914 -0.306 0.000 2.287 117 V HA -0.179 3.941 4.120 -0.000 0.000 0.248 117 V C 2.807 178.828 176.094 -0.121 0.000 1.053 117 V CA 1.293 63.451 62.300 -0.236 0.000 1.027 117 V CB -0.382 31.313 31.823 -0.213 0.000 0.646 117 V HN 0.274 nan 8.190 nan 0.000 0.447 118 I N -0.316 120.200 120.570 -0.091 0.000 2.208 118 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 118 I C 2.423 178.491 176.117 -0.082 0.000 1.097 118 I CA 1.782 63.046 61.300 -0.059 0.000 1.363 118 I CB -1.159 36.825 38.000 -0.025 0.000 1.051 118 I HN 0.290 nan 8.210 nan 0.000 0.413 119 L N -0.175 120.974 121.223 -0.122 0.000 2.042 119 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 119 L C 2.599 179.373 176.870 -0.160 0.000 1.076 119 L CA 1.003 55.752 54.840 -0.151 0.000 0.749 119 L CB -0.621 41.309 42.059 -0.215 0.000 0.893 119 L HN 0.240 nan 8.230 nan 0.000 0.432 120 L N -0.208 120.931 121.223 -0.141 0.000 2.027 120 L HA -0.179 4.161 4.340 -0.000 0.000 0.206 120 L C 2.299 179.134 176.870 -0.059 0.000 1.074 120 L CA 1.707 56.482 54.840 -0.108 0.000 0.745 120 L CB -0.417 41.618 42.059 -0.040 0.000 0.898 120 L HN 0.083 nan 8.230 nan 0.000 0.433 121 L N -1.017 120.186 121.223 -0.033 0.000 2.191 121 L HA -0.190 4.149 4.340 -0.000 0.000 0.212 121 L C 2.195 179.042 176.870 -0.039 0.000 1.103 121 L CA 1.609 56.444 54.840 -0.009 0.000 0.769 121 L CB -1.045 41.012 42.059 -0.003 0.000 0.908 121 L HN 0.320 nan 8.230 nan 0.000 0.438 122 T N -1.252 113.255 114.554 -0.078 0.000 2.851 122 T HA -0.126 4.223 4.350 -0.000 0.000 0.262 122 T C 1.928 176.537 174.700 -0.152 0.000 1.043 122 T CA 1.234 63.276 62.100 -0.098 0.000 1.140 122 T CB -0.239 68.573 68.868 -0.093 0.000 0.872 122 T HN 0.269 nan 8.240 nan 0.000 0.446 123 V N 1.143 120.907 119.914 -0.249 0.000 2.515 123 V HA -0.094 4.026 4.120 -0.000 0.000 0.250 123 V C 2.168 178.145 176.094 -0.194 0.000 1.058 123 V CA 1.522 63.567 62.300 -0.425 0.000 1.064 123 V CB -0.692 30.549 31.823 -0.969 0.000 0.675 123 V HN 0.439 nan 8.190 nan 0.000 0.461 124 M N 0.409 120.007 119.600 -0.004 0.000 2.080 124 M HA -0.099 4.381 4.480 -0.000 0.000 0.260 124 M C 2.450 178.805 176.300 0.093 0.000 1.068 124 M CA 2.495 57.911 55.300 0.195 0.000 1.109 124 M CB -0.594 32.108 32.600 0.169 0.000 1.342 124 M HN 0.532 nan 8.290 nan 0.000 0.405 125 A N -0.472 122.366 122.820 0.031 0.000 1.933 125 A HA -0.147 4.173 4.320 -0.000 0.000 0.218 125 A C 2.140 179.758 177.584 0.057 0.000 1.175 125 A CA 2.178 54.245 52.037 0.049 0.000 0.628 125 A CB -1.130 17.860 19.000 -0.017 0.000 0.814 125 A HN 0.475 nan 8.150 nan 0.000 0.444 126 T N 0.245 114.801 114.554 0.004 0.000 2.708 126 T HA -0.046 4.304 4.350 -0.000 0.000 0.266 126 T C 2.194 176.998 174.700 0.174 0.000 1.037 126 T CA 1.787 63.903 62.100 0.026 0.000 1.146 126 T CB -0.402 68.376 68.868 -0.149 0.000 0.865 126 T HN 0.588 nan 8.240 nan 0.000 0.435 127 A N 0.589 123.485 122.820 0.126 0.000 1.970 127 A HA 0.135 4.455 4.320 -0.000 0.000 0.216 127 A C 1.994 179.675 177.584 0.161 0.000 1.170 127 A CA 0.828 52.973 52.037 0.181 0.000 0.645 127 A CB -0.877 18.263 19.000 0.233 0.000 0.816 127 A HN 0.546 nan 8.150 nan 0.000 0.447 128 F N 0.303 120.245 119.950 -0.015 0.000 2.065 128 F HA -0.255 4.272 4.527 -0.000 0.000 0.298 128 F C 2.236 178.034 175.800 -0.004 0.000 1.112 128 F CA 2.375 60.333 58.000 -0.070 0.000 1.212 128 F CB -0.206 38.686 39.000 -0.180 0.000 0.975 128 F HN 0.164 nan 8.300 nan 0.000 0.476 129 M N 0.340 119.594 119.600 -0.577 0.000 2.229 129 M HA -0.077 4.403 4.480 -0.000 0.000 0.264 129 M C 2.421 178.483 176.300 -0.397 0.000 1.063 129 M CA 1.505 56.368 55.300 -0.728 0.000 1.114 129 M CB -0.911 31.331 32.600 -0.598 0.000 1.387 129 M HN 0.422 nan 8.290 nan 0.000 0.420 130 G N -0.926 107.559 108.800 -0.526 0.000 2.421 130 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.216 130 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.216 130 G C 1.336 176.106 174.900 -0.216 0.000 1.171 130 G CA 0.618 45.257 45.100 -0.768 0.000 0.775 130 G HN 0.438 nan 8.290 nan 0.000 0.543 131 Y N 1.240 121.445 120.300 -0.159 0.000 2.207 131 Y HA -0.186 4.364 4.550 -0.000 0.000 0.287 131 Y C 2.907 178.804 175.900 -0.006 0.000 1.156 131 Y CA 1.494 59.566 58.100 -0.045 0.000 1.182 131 Y CB -0.077 38.385 38.460 0.004 0.000 0.979 131 Y HN 0.053 nan 8.280 nan 0.000 0.521 132 V N 0.590 120.553 119.914 0.080 0.000 2.324 132 V HA -0.384 3.736 4.120 -0.000 0.000 0.250 132 V C 2.366 178.584 176.094 0.208 0.000 1.060 132 V CA 2.087 64.483 62.300 0.160 0.000 1.042 132 V CB -0.924 31.053 31.823 0.257 0.000 0.650 132 V HN 0.463 nan 8.190 nan 0.000 0.450 133 L N 0.563 121.819 121.223 0.055 0.000 2.043 133 L HA -0.132 4.208 4.340 -0.000 0.000 0.212 133 L C 0.169 177.115 176.870 0.126 0.000 1.075 133 L CA 1.769 56.620 54.840 0.019 0.000 0.752 133 L CB -2.214 39.659 42.059 -0.310 0.000 0.891 133 L HN 0.402 nan 8.230 nan 0.000 0.432 134 P HA -0.240 nan 4.420 nan 0.000 0.234 134 P C 0.406 177.883 177.300 0.294 0.000 1.167 134 P CA 0.653 63.794 63.100 0.069 0.000 0.763 134 P CB -0.141 31.459 31.700 -0.167 0.000 0.835 135 W N 0.374 121.721 121.300 0.078 0.000 5.361 135 W HA -0.151 4.509 4.660 -0.000 0.000 0.385 135 W C 0.101 176.782 176.519 0.271 0.000 1.458 135 W CA -0.009 57.430 57.345 0.157 0.000 0.922 135 W CB -1.443 28.103 29.460 0.144 0.000 2.606 135 W HN -0.036 nan 8.180 nan 0.000 1.450 136 G N 0.777 109.754 108.800 0.296 0.000 2.621 136 G HA2 0.080 4.040 3.960 -0.000 0.000 0.271 136 G HA3 0.080 4.040 3.960 -0.000 0.000 0.271 136 G C 0.659 175.580 174.900 0.036 0.000 1.236 136 G CA 0.083 45.317 45.100 0.223 0.000 0.958 136 G HN 0.268 nan 8.290 nan 0.000 0.512 137 Q N -0.850 119.003 119.800 0.088 0.000 2.096 137 Q HA -0.111 4.229 4.340 -0.000 0.000 0.204 137 Q C 2.663 178.825 176.000 0.270 0.000 0.982 137 Q CA 1.194 57.099 55.803 0.171 0.000 0.850 137 Q CB -0.177 28.688 28.738 0.213 0.000 0.901 137 Q HN 0.447 nan 8.270 nan 0.000 0.422 138 M N -0.223 119.514 119.600 0.229 0.000 2.236 138 M HA -0.043 4.437 4.480 -0.000 0.000 0.266 138 M C 2.195 178.677 176.300 0.304 0.000 1.070 138 M CA 0.908 56.392 55.300 0.306 0.000 1.137 138 M CB -1.024 31.798 32.600 0.370 0.000 1.378 138 M HN -0.006 nan 8.290 nan 0.000 0.426 139 S N 0.742 116.510 115.700 0.114 0.000 2.368 139 S HA -0.208 4.262 4.470 -0.000 0.000 0.226 139 S C 1.787 176.387 174.600 -0.001 0.000 1.044 139 S CA 1.696 59.929 58.200 0.056 0.000 1.062 139 S CB -0.618 62.571 63.200 -0.018 0.000 0.931 139 S HN 0.438 nan 8.310 nan 0.000 0.440 140 F N 0.374 120.113 119.950 -0.353 0.000 2.098 140 F HA -0.000 4.527 4.527 -0.000 0.000 0.294 140 F C 1.863 177.322 175.800 -0.568 0.000 1.107 140 F CA 1.123 58.690 58.000 -0.721 0.000 1.234 140 F CB -0.435 37.871 39.000 -1.157 0.000 1.002 140 F HN 0.212 nan 8.300 nan 0.000 0.472 141 W N 0.227 121.531 121.300 0.007 0.000 2.436 141 W HA 0.089 4.749 4.660 -0.000 0.000 0.284 141 W C 2.623 179.166 176.519 0.040 0.000 1.225 141 W CA 1.069 58.424 57.345 0.017 0.000 1.271 141 W CB -1.201 28.324 29.460 0.108 0.000 1.114 141 W HN 0.109 nan 8.180 nan 0.000 0.559 142 G N 0.701 109.642 108.800 0.235 0.000 2.446 142 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.217 142 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.217 142 G C 1.707 176.790 174.900 0.306 0.000 1.168 142 G CA 1.656 46.898 45.100 0.236 0.000 0.771 142 G HN 0.291 nan 8.290 nan 0.000 0.551 143 A N 0.177 123.156 122.820 0.265 0.000 1.917 143 A HA -0.080 4.240 4.320 -0.000 0.000 0.219 143 A C 2.538 180.234 177.584 0.187 0.000 1.182 143 A CA 2.628 54.866 52.037 0.335 0.000 0.633 143 A CB -1.016 17.996 19.000 0.020 0.000 0.819 143 A HN 0.331 nan 8.150 nan 0.000 0.448 144 T N -0.673 113.827 114.554 -0.090 0.000 2.737 144 T HA -0.097 4.253 4.350 -0.000 0.000 0.265 144 T C 1.894 176.717 174.700 0.205 0.000 1.038 144 T CA 1.549 63.642 62.100 -0.011 0.000 1.144 144 T CB -0.415 68.353 68.868 -0.167 0.000 0.866 144 T HN 0.151 nan 8.240 nan 0.000 0.434 145 V N 1.732 121.771 119.914 0.208 0.000 2.307 145 V HA -0.111 4.009 4.120 -0.000 0.000 0.245 145 V C 2.497 178.669 176.094 0.130 0.000 1.045 145 V CA 1.184 63.608 62.300 0.207 0.000 1.024 145 V CB -0.499 31.477 31.823 0.254 0.000 0.651 145 V HN 0.405 nan 8.190 nan 0.000 0.449 146 I N 0.387 120.980 120.570 0.039 0.000 2.179 146 I HA -0.185 3.985 4.170 -0.000 0.000 0.242 146 I C 2.553 178.597 176.117 -0.121 0.000 1.088 146 I CA 1.989 63.172 61.300 -0.195 0.000 1.357 146 I CB -1.861 35.654 38.000 -0.809 0.000 1.051 146 I HN 0.345 nan 8.210 nan 0.000 0.409 147 T N 1.243 115.839 114.554 0.070 0.000 2.788 147 T HA -0.117 4.233 4.350 -0.000 0.000 0.268 147 T C 1.677 176.380 174.700 0.005 0.000 1.044 147 T CA 1.103 63.276 62.100 0.122 0.000 1.139 147 T CB -0.296 68.792 68.868 0.366 0.000 0.867 147 T HN 0.282 nan 8.240 nan 0.000 0.454 148 N N 1.222 119.984 118.700 0.103 0.000 2.453 148 N HA 0.069 4.809 4.740 -0.000 0.000 0.183 148 N C 1.745 177.272 175.510 0.030 0.000 1.041 148 N CA 0.428 53.527 53.050 0.082 0.000 0.900 148 N CB -0.311 38.296 38.487 0.200 0.000 0.961 148 N HN 0.412 nan 8.380 nan 0.000 0.443 149 L N 0.604 121.835 121.223 0.014 0.000 2.127 149 L HA -0.154 4.186 4.340 -0.000 0.000 0.211 149 L C 2.053 178.913 176.870 -0.016 0.000 1.089 149 L CA 0.888 55.728 54.840 0.000 0.000 0.757 149 L CB -0.487 41.566 42.059 -0.010 0.000 0.899 149 L HN 0.141 nan 8.230 nan 0.000 0.434 150 L N -0.426 120.773 121.223 -0.040 0.000 2.201 150 L HA -0.138 4.202 4.340 -0.000 0.000 0.212 150 L C 2.738 179.578 176.870 -0.050 0.000 1.105 150 L CA 1.219 56.030 54.840 -0.047 0.000 0.775 150 L CB -0.723 41.299 42.059 -0.062 0.000 0.913 150 L HN 0.381 nan 8.230 nan 0.000 0.440 151 S N 0.115 115.782 115.700 -0.055 0.000 2.515 151 S HA -0.027 4.443 4.470 -0.000 0.000 0.231 151 S C 2.034 176.630 174.600 -0.007 0.000 0.987 151 S CA 0.588 58.765 58.200 -0.038 0.000 0.936 151 S CB -0.139 63.047 63.200 -0.023 0.000 0.766 151 S HN 0.341 nan 8.310 nan 0.000 0.528 152 A N 1.482 124.301 122.820 -0.002 0.000 2.066 152 A HA 0.327 4.647 4.320 -0.000 0.000 0.218 152 A C 0.976 178.562 177.584 0.004 0.000 1.157 152 A CA 0.093 52.132 52.037 0.004 0.000 0.670 152 A CB -0.712 18.290 19.000 0.003 0.000 0.804 152 A HN 0.619 nan 8.150 nan 0.000 0.453 153 I N 1.923 122.494 120.570 0.001 0.000 2.752 153 I HA 0.025 4.195 4.170 -0.000 0.000 0.286 153 I C -2.167 173.965 176.117 0.024 0.000 1.180 153 I CA -1.339 59.965 61.300 0.008 0.000 1.404 153 I CB 0.292 38.294 38.000 0.004 0.000 1.389 153 I HN 0.082 nan 8.210 nan 0.000 0.549 154 P HA -0.102 nan 4.420 nan 0.000 0.264 154 P C 0.094 177.484 177.300 0.151 0.000 1.183 154 P CA 0.461 63.606 63.100 0.075 0.000 0.763 154 P CB 0.268 32.003 31.700 0.060 0.000 0.807 155 Y N 3.066 123.360 120.300 -0.010 0.000 2.749 155 Y HA -0.365 4.185 4.550 -0.000 0.000 0.482 155 Y C 1.094 176.987 175.900 -0.012 0.000 1.210 155 Y CA 2.469 60.563 58.100 -0.010 0.000 2.729 155 Y CB -2.008 36.444 38.460 -0.014 0.000 0.974 155 Y HN 0.340 nan 8.280 nan 0.000 0.548 156 I N -0.968 119.586 120.570 -0.026 0.000 3.968 156 I HA 0.477 4.647 4.170 -0.000 0.000 0.328 156 I C 2.037 178.105 176.117 -0.081 0.000 1.290 156 I CA 0.845 62.084 61.300 -0.102 0.000 1.163 156 I CB -0.260 37.731 38.000 -0.013 0.000 1.024 156 I HN 0.338 nan 8.210 nan 0.000 0.413 157 G N 1.626 110.396 108.800 -0.051 0.000 2.421 157 G HA2 -0.202 3.757 3.960 -0.000 0.000 0.216 157 G HA3 -0.202 3.757 3.960 -0.000 0.000 0.216 157 G C 1.494 176.355 174.900 -0.066 0.000 1.171 157 G CA 1.599 46.672 45.100 -0.044 0.000 0.775 157 G HN 0.386 nan 8.290 nan 0.000 0.543 158 T N 1.311 115.831 114.554 -0.055 0.000 2.684 158 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 158 T C 2.246 176.923 174.700 -0.037 0.000 1.036 158 T CA 1.599 63.676 62.100 -0.038 0.000 1.148 158 T CB -0.428 68.444 68.868 0.006 0.000 0.863 158 T HN 0.439 nan 8.240 nan 0.000 0.436 159 N N 0.785 119.458 118.700 -0.046 0.000 2.223 159 N HA -0.034 4.705 4.740 -0.000 0.000 0.185 159 N C 1.582 177.095 175.510 0.005 0.000 1.016 159 N CA 0.567 53.600 53.050 -0.027 0.000 0.863 159 N CB -0.259 38.178 38.487 -0.085 0.000 0.983 159 N HN 0.111 nan 8.380 nan 0.000 0.429 160 L N 0.222 121.430 121.223 -0.024 0.000 2.072 160 L HA -0.057 4.283 4.340 -0.000 0.000 0.205 160 L C 1.920 178.810 176.870 0.034 0.000 1.079 160 L CA 1.127 55.989 54.840 0.036 0.000 0.752 160 L CB -0.310 41.745 42.059 -0.006 0.000 0.906 160 L HN 0.036 nan 8.230 nan 0.000 0.436 161 V N -1.189 118.618 119.914 -0.179 0.000 2.323 161 V HA -0.227 3.893 4.120 -0.000 0.000 0.244 161 V C 2.331 178.021 176.094 -0.674 0.000 1.041 161 V CA 1.507 63.474 62.300 -0.555 0.000 1.025 161 V CB -0.627 30.692 31.823 -0.839 0.000 0.656 161 V HN 0.407 nan 8.190 nan 0.000 0.451 162 E N -0.869 119.158 120.200 -0.288 0.000 2.118 162 E HA -0.294 4.056 4.350 -0.000 0.000 0.195 162 E C 1.881 178.590 176.600 0.181 0.000 0.992 162 E CA 1.826 58.300 56.400 0.122 0.000 0.804 162 E CB -0.248 29.573 29.700 0.202 0.000 0.741 162 E HN 0.736 nan 8.360 nan 0.000 0.458 163 W N 1.339 122.621 121.300 -0.030 0.000 2.355 163 W HA -0.190 4.470 4.660 -0.000 0.000 0.309 163 W C 2.091 178.646 176.519 0.060 0.000 1.206 163 W CA 1.920 59.272 57.345 0.011 0.000 1.284 163 W CB -0.278 29.180 29.460 -0.004 0.000 1.145 163 W HN 0.163 nan 8.180 nan 0.000 0.502 164 I N -1.480 119.103 120.570 0.022 0.000 2.617 164 I HA -0.113 4.057 4.170 -0.000 0.000 0.256 164 I C 1.785 177.970 176.117 0.114 0.000 1.167 164 I CA 1.397 62.673 61.300 -0.040 0.000 1.469 164 I CB -0.749 37.287 38.000 0.059 0.000 1.098 164 I HN -0.059 nan 8.210 nan 0.000 0.436 165 W N 2.398 123.708 121.300 0.017 0.000 2.381 165 W HA 0.217 4.877 4.660 -0.000 0.000 0.301 165 W C 2.021 178.489 176.519 -0.085 0.000 1.205 165 W CA 1.485 58.808 57.345 -0.037 0.000 1.285 165 W CB -1.555 27.904 29.460 -0.002 0.000 1.133 165 W HN 0.423 nan 8.180 nan 0.000 0.521 166 G N 0.885 109.769 108.800 0.140 0.000 2.256 166 G HA2 0.182 4.142 3.960 -0.000 0.000 0.272 166 G HA3 0.182 4.142 3.960 -0.000 0.000 0.272 166 G C 0.367 175.256 174.900 -0.017 0.000 1.076 166 G CA 0.524 45.635 45.100 0.019 0.000 0.882 166 G HN 0.851 nan 8.290 nan 0.000 0.497 167 G N -2.281 106.510 108.800 -0.015 0.000 2.356 167 G HA2 0.478 4.438 3.960 -0.000 0.000 0.288 167 G HA3 0.478 4.438 3.960 -0.000 0.000 0.288 167 G C 0.051 174.941 174.900 -0.016 0.000 1.302 167 G CA 0.098 45.087 45.100 -0.185 0.000 0.887 167 G HN 0.574 nan 8.290 nan 0.000 0.521 168 F N 1.400 121.421 119.950 0.119 0.000 2.664 168 F HA 0.409 4.936 4.527 -0.000 0.000 0.296 168 F C 1.714 177.351 175.800 -0.271 0.000 1.125 168 F CA 0.645 58.707 58.000 0.103 0.000 1.444 168 F CB 0.422 39.460 39.000 0.064 0.000 1.114 168 F HN 0.664 nan 8.300 nan 0.000 0.576 169 S N -1.823 113.637 115.700 -0.400 0.000 2.685 169 S HA 0.552 5.022 4.470 -0.000 0.000 0.282 169 S C -0.730 173.231 174.600 -1.064 0.000 1.159 169 S CA -1.118 56.399 58.200 -1.139 0.000 0.833 169 S CB 1.318 64.216 63.200 -0.503 0.000 1.151 169 S HN -0.233 nan 8.310 nan 0.000 0.485 170 V N 2.400 121.580 119.914 -1.224 0.000 2.555 170 V HA 0.173 4.293 4.120 -0.000 0.000 0.299 170 V C 0.255 176.365 176.094 0.026 0.000 1.012 170 V CA 1.123 63.119 62.300 -0.507 0.000 1.180 170 V CB -0.946 30.474 31.823 -0.673 0.000 0.887 170 V HN 0.906 nan 8.190 nan 0.000 0.476 171 D N 2.701 123.166 120.400 0.109 0.000 3.236 171 D HA 0.266 4.906 4.640 -0.000 0.000 0.325 171 D C 0.955 177.254 176.300 -0.001 0.000 1.352 171 D CA -0.715 53.376 54.000 0.151 0.000 0.979 171 D CB 1.208 42.026 40.800 0.030 0.000 1.410 171 D HN 0.251 nan 8.370 nan 0.000 0.588 172 K N 0.234 120.592 120.400 -0.071 0.000 2.020 172 K HA -0.130 4.190 4.320 -0.000 0.000 0.212 172 K C 1.850 178.349 176.600 -0.168 0.000 1.050 172 K CA 1.904 58.093 56.287 -0.164 0.000 0.929 172 K CB -0.220 32.210 32.500 -0.116 0.000 0.714 172 K HN 0.310 nan 8.250 nan 0.000 0.443 173 A N 0.884 123.637 122.820 -0.111 0.000 1.933 173 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 173 A C 2.194 179.710 177.584 -0.113 0.000 1.175 173 A CA 2.026 54.004 52.037 -0.098 0.000 0.628 173 A CB -0.877 18.084 19.000 -0.066 0.000 0.814 173 A HN 0.313 nan 8.150 nan 0.000 0.444 174 T N 0.022 114.493 114.554 -0.138 0.000 2.737 174 T HA -0.108 4.242 4.350 -0.000 0.000 0.265 174 T C 1.858 176.325 174.700 -0.388 0.000 1.038 174 T CA 1.432 63.376 62.100 -0.259 0.000 1.144 174 T CB -0.387 68.341 68.868 -0.233 0.000 0.866 174 T HN 0.328 nan 8.240 nan 0.000 0.434 175 L N 1.141 122.162 121.223 -0.336 0.000 2.046 175 L HA -0.074 4.265 4.340 -0.000 0.000 0.208 175 L C 2.449 179.282 176.870 -0.063 0.000 1.077 175 L CA 1.817 56.477 54.840 -0.300 0.000 0.747 175 L CB -1.110 40.545 42.059 -0.674 0.000 0.896 175 L HN 0.186 nan 8.230 nan 0.000 0.432 176 T N -0.828 113.672 114.554 -0.090 0.000 2.701 176 T HA -0.183 4.167 4.350 -0.000 0.000 0.263 176 T C 1.952 176.679 174.700 0.046 0.000 1.040 176 T CA 1.388 63.494 62.100 0.010 0.000 1.147 176 T CB -0.287 68.543 68.868 -0.063 0.000 0.865 176 T HN 0.272 nan 8.240 nan 0.000 0.426 177 R N 0.078 120.546 120.500 -0.052 0.000 2.189 177 R HA -0.180 4.160 4.340 -0.000 0.000 0.252 177 R C 2.215 178.541 176.300 0.044 0.000 1.134 177 R CA 2.117 58.131 56.100 -0.144 0.000 0.954 177 R CB -0.578 29.747 30.300 0.041 0.000 0.890 177 R HN 0.451 nan 8.270 nan 0.000 0.443 178 F N -1.295 118.683 119.950 0.048 0.000 2.234 178 F HA -0.184 4.343 4.527 -0.000 0.000 0.299 178 F C 2.176 178.108 175.800 0.220 0.000 1.087 178 F CA 0.302 58.402 58.000 0.166 0.000 1.340 178 F CB -0.194 38.856 39.000 0.082 0.000 1.031 178 F HN 0.123 nan 8.300 nan 0.000 0.500 179 F N 0.664 120.753 119.950 0.233 0.000 2.134 179 F HA -0.243 4.284 4.527 -0.000 0.000 0.299 179 F C 2.378 178.321 175.800 0.239 0.000 1.097 179 F CA 1.288 59.421 58.000 0.223 0.000 1.264 179 F CB -0.210 38.935 39.000 0.242 0.000 1.001 179 F HN -0.087 nan 8.300 nan 0.000 0.479 180 A N 0.205 123.009 122.820 -0.025 0.000 1.873 180 A HA -0.150 4.170 4.320 -0.000 0.000 0.215 180 A C 1.895 179.450 177.584 -0.047 0.000 1.186 180 A CA 1.543 53.458 52.037 -0.204 0.000 0.616 180 A CB -1.361 17.441 19.000 -0.330 0.000 0.823 180 A HN 0.417 nan 8.150 nan 0.000 0.442 181 F N -0.660 119.338 119.950 0.080 0.000 2.186 181 F HA -0.081 4.446 4.527 -0.000 0.000 0.299 181 F C 2.230 178.068 175.800 0.064 0.000 1.090 181 F CA 1.434 59.466 58.000 0.054 0.000 1.307 181 F CB -1.104 37.906 39.000 0.016 0.000 1.019 181 F HN 0.482 nan 8.300 nan 0.000 0.489 182 H N -1.304 117.873 119.070 0.178 0.000 2.428 182 H HA -0.122 4.434 4.556 -0.000 0.000 0.296 182 H C 2.078 177.460 175.328 0.090 0.000 1.062 182 H CA 1.334 57.435 56.048 0.088 0.000 1.350 182 H CB -0.347 29.466 29.762 0.085 0.000 1.403 182 H HN 0.115 nan 8.280 nan 0.000 0.533 183 F N 0.042 119.946 119.950 -0.077 0.000 2.084 183 F HA -0.102 4.425 4.527 -0.000 0.000 0.296 183 F C 2.474 178.337 175.800 0.105 0.000 1.111 183 F CA 1.398 59.348 58.000 -0.082 0.000 1.224 183 F CB -0.580 38.267 39.000 -0.255 0.000 0.991 183 F HN 0.250 nan 8.300 nan 0.000 0.471 184 I N -0.576 120.216 120.570 0.369 0.000 2.252 184 I HA -0.288 3.882 4.170 -0.000 0.000 0.245 184 I C 2.175 178.461 176.117 0.281 0.000 1.102 184 I CA 1.229 62.738 61.300 0.349 0.000 1.385 184 I CB -0.214 37.910 38.000 0.207 0.000 1.064 184 I HN 0.112 nan 8.210 nan 0.000 0.414 185 L N 0.870 122.167 121.223 0.124 0.000 2.083 185 L HA -0.133 4.207 4.340 -0.000 0.000 0.209 185 L C -0.557 176.270 176.870 -0.072 0.000 1.083 185 L CA 1.334 56.185 54.840 0.019 0.000 0.752 185 L CB -1.663 40.380 42.059 -0.025 0.000 0.899 185 L HN 0.237 nan 8.230 nan 0.000 0.433 186 P HA -0.132 nan 4.420 nan 0.000 0.223 186 P C 1.203 178.268 177.300 -0.392 0.000 1.151 186 P CA 1.309 64.201 63.100 -0.346 0.000 0.787 186 P CB 0.024 31.410 31.700 -0.523 0.000 0.788 187 F N -1.315 118.642 119.950 0.012 0.000 2.234 187 F HA -0.021 4.506 4.527 -0.000 0.000 0.296 187 F C 2.192 178.006 175.800 0.024 0.000 1.089 187 F CA 0.754 58.772 58.000 0.030 0.000 1.343 187 F CB -1.060 37.971 39.000 0.052 0.000 1.040 187 F HN -0.205 nan 8.300 nan 0.000 0.498 188 I N 0.159 120.828 120.570 0.165 0.000 2.163 188 I HA -0.310 3.860 4.170 -0.000 0.000 0.243 188 I C 2.271 178.410 176.117 0.037 0.000 1.085 188 I CA 1.424 62.777 61.300 0.089 0.000 1.347 188 I CB -0.504 37.538 38.000 0.070 0.000 1.044 188 I HN 0.071 nan 8.210 nan 0.000 0.408 189 I N -0.080 120.484 120.570 -0.010 0.000 2.118 189 I HA -0.398 3.772 4.170 -0.000 0.000 0.241 189 I C 2.681 178.797 176.117 -0.003 0.000 1.070 189 I CA 1.789 63.069 61.300 -0.033 0.000 1.327 189 I CB -0.321 37.633 38.000 -0.077 0.000 1.034 189 I HN 0.278 nan 8.210 nan 0.000 0.405 190 M N 0.090 119.691 119.600 0.002 0.000 2.149 190 M HA -0.268 4.212 4.480 -0.000 0.000 0.261 190 M C 2.361 178.697 176.300 0.059 0.000 1.064 190 M CA 2.220 57.539 55.300 0.032 0.000 1.102 190 M CB -0.168 32.458 32.600 0.042 0.000 1.369 190 M HN 0.372 nan 8.290 nan 0.000 0.408 191 A N 0.295 123.157 122.820 0.070 0.000 1.873 191 A HA -0.123 4.197 4.320 -0.000 0.000 0.215 191 A C 1.869 179.488 177.584 0.059 0.000 1.186 191 A CA 1.416 53.493 52.037 0.067 0.000 0.616 191 A CB -0.863 18.180 19.000 0.072 0.000 0.823 191 A HN 0.568 nan 8.150 nan 0.000 0.442 192 I N -0.045 120.556 120.570 0.051 0.000 2.361 192 I HA -0.247 3.923 4.170 -0.000 0.000 0.251 192 I C 2.823 178.980 176.117 0.066 0.000 1.133 192 I CA 0.915 62.248 61.300 0.055 0.000 1.413 192 I CB -0.247 37.769 38.000 0.027 0.000 1.073 192 I HN 0.343 nan 8.210 nan 0.000 0.424 193 A N 0.448 123.296 122.820 0.047 0.000 1.969 193 A HA -0.162 4.158 4.320 -0.000 0.000 0.218 193 A C 2.325 179.978 177.584 0.115 0.000 1.169 193 A CA 1.371 53.451 52.037 0.072 0.000 0.635 193 A CB -0.460 18.567 19.000 0.045 0.000 0.810 193 A HN 0.323 nan 8.150 nan 0.000 0.445 194 M N -0.860 118.786 119.600 0.078 0.000 2.132 194 M HA -0.105 4.375 4.480 -0.000 0.000 0.263 194 M C 2.027 178.335 176.300 0.014 0.000 1.065 194 M CA 1.201 56.528 55.300 0.044 0.000 1.122 194 M CB -0.264 32.359 32.600 0.038 0.000 1.365 194 M HN 0.236 nan 8.290 nan 0.000 0.411 195 V N -0.684 119.259 119.914 0.049 0.000 2.343 195 V HA -0.301 3.819 4.120 -0.000 0.000 0.247 195 V C 2.226 178.423 176.094 0.171 0.000 1.051 195 V CA 2.265 64.595 62.300 0.051 0.000 1.036 195 V CB -1.007 30.885 31.823 0.115 0.000 0.654 195 V HN 0.480 nan 8.190 nan 0.000 0.451 196 H N -0.269 118.867 119.070 0.111 0.000 2.319 196 H HA -0.195 4.361 4.556 -0.000 0.000 0.297 196 H C 1.918 177.273 175.328 0.046 0.000 1.097 196 H CA 2.150 58.280 56.048 0.136 0.000 1.285 196 H CB -0.150 29.672 29.762 0.101 0.000 1.368 196 H HN 0.264 nan 8.280 nan 0.000 0.495 197 L N -0.403 120.812 121.223 -0.014 0.000 2.156 197 L HA -0.014 4.326 4.340 -0.000 0.000 0.208 197 L C 2.326 178.881 176.870 -0.525 0.000 1.095 197 L CA 1.102 55.754 54.840 -0.313 0.000 0.770 197 L CB -0.769 41.147 42.059 -0.239 0.000 0.914 197 L HN 0.404 nan 8.230 nan 0.000 0.439 198 L N -1.578 119.461 121.223 -0.306 0.000 1.994 198 L HA -0.214 4.126 4.340 -0.000 0.000 0.208 198 L C 2.267 178.956 176.870 -0.302 0.000 1.071 198 L CA 1.817 56.467 54.840 -0.317 0.000 0.745 198 L CB -0.593 41.260 42.059 -0.342 0.000 0.892 198 L HN 0.134 nan 8.230 nan 0.000 0.431 199 F N -0.859 119.011 119.950 -0.134 0.000 2.154 199 F HA -0.251 4.275 4.527 -0.000 0.000 0.301 199 F C 2.249 177.920 175.800 -0.215 0.000 1.087 199 F CA 1.658 59.583 58.000 -0.125 0.000 1.274 199 F CB -0.900 38.066 39.000 -0.057 0.000 1.009 199 F HN 0.149 nan 8.300 nan 0.000 0.485 200 L N -0.316 120.829 121.223 -0.129 0.000 2.046 200 L HA -0.213 4.127 4.340 -0.000 0.000 0.208 200 L C 2.259 179.015 176.870 -0.191 0.000 1.077 200 L CA 2.014 56.694 54.840 -0.266 0.000 0.747 200 L CB -0.920 40.972 42.059 -0.278 0.000 0.896 200 L HN 0.231 nan 8.230 nan 0.000 0.432 201 H N -1.182 117.784 119.070 -0.172 0.000 2.521 201 H HA -0.072 4.484 4.556 -0.000 0.000 0.286 201 H C 1.719 176.959 175.328 -0.145 0.000 1.034 201 H CA 0.463 56.413 56.048 -0.164 0.000 1.278 201 H CB 0.293 29.952 29.762 -0.172 0.000 1.386 201 H HN 0.408 nan 8.280 nan 0.000 0.567 202 E N 0.203 120.382 120.200 -0.034 0.000 2.118 202 E HA -0.131 4.219 4.350 -0.000 0.000 0.195 202 E C 2.183 178.733 176.600 -0.084 0.000 0.992 202 E CA 1.868 58.240 56.400 -0.046 0.000 0.804 202 E CB -0.048 29.647 29.700 -0.009 0.000 0.741 202 E HN 0.653 nan 8.360 nan 0.000 0.458 203 T N -3.529 110.910 114.554 -0.192 0.000 2.978 203 T HA 0.393 4.743 4.350 -0.000 0.000 0.248 203 T C 1.113 175.724 174.700 -0.148 0.000 1.018 203 T CA 0.504 62.468 62.100 -0.226 0.000 1.026 203 T CB 0.658 69.209 68.868 -0.528 0.000 1.032 203 T HN 0.299 nan 8.240 nan 0.000 0.485 204 G N 1.425 110.142 108.800 -0.139 0.000 2.752 204 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.234 204 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.234 204 G C -0.283 174.622 174.900 0.009 0.000 1.367 204 G CA -0.386 44.697 45.100 -0.028 0.000 0.879 204 G HN 0.682 nan 8.290 nan 0.000 0.563 205 S N 0.154 115.944 115.700 0.150 0.000 2.565 205 S HA 0.315 4.785 4.470 -0.000 0.000 0.276 205 S C 1.008 175.834 174.600 0.376 0.000 1.326 205 S CA -0.020 58.370 58.200 0.316 0.000 1.045 205 S CB 0.904 64.237 63.200 0.222 0.000 0.918 205 S HN 0.797 nan 8.310 nan 0.000 0.505 206 N N 1.359 120.397 118.700 0.563 0.000 2.288 206 N HA 0.067 4.807 4.740 -0.000 0.000 0.237 206 N C -0.288 175.275 175.510 0.088 0.000 1.311 206 N CA -0.123 53.109 53.050 0.304 0.000 0.909 206 N CB 0.307 38.898 38.487 0.174 0.000 1.167 206 N HN 0.812 nan 8.380 nan 0.000 0.476 207 N N -0.767 117.881 118.700 -0.087 0.000 2.571 207 N HA 0.429 5.169 4.740 -0.000 0.000 0.273 207 N C -2.571 172.722 175.510 -0.362 0.000 1.340 207 N CA -1.220 51.513 53.050 -0.528 0.000 0.789 207 N CB 1.591 39.854 38.487 -0.374 0.000 1.514 207 N HN 0.137 nan 8.380 nan 0.000 0.499 208 P HA -0.229 nan 4.420 nan 0.000 0.216 208 P C 1.055 178.369 177.300 0.024 0.000 1.154 208 P CA 2.305 65.264 63.100 -0.236 0.000 0.865 208 P CB -0.170 31.450 31.700 -0.133 0.000 0.789 209 T N -5.228 109.304 114.554 -0.037 0.000 3.035 209 T HA 0.116 4.466 4.350 -0.000 0.000 0.268 209 T C 1.698 176.421 174.700 0.039 0.000 1.109 209 T CA 0.875 62.968 62.100 -0.013 0.000 1.119 209 T CB -1.306 67.659 68.868 0.160 0.000 0.900 209 T HN 0.262 nan 8.240 nan 0.000 0.503 210 G N 1.269 110.092 108.800 0.038 0.000 2.175 210 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.265 210 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.265 210 G C 0.023 174.944 174.900 0.036 0.000 0.979 210 G CA 0.502 45.616 45.100 0.023 0.000 0.663 210 G HN 0.689 nan 8.290 nan 0.000 0.533 211 I N 0.935 121.549 120.570 0.074 0.000 2.392 211 I HA 0.423 4.593 4.170 -0.000 0.000 0.295 211 I C 1.158 177.300 176.117 0.043 0.000 0.985 211 I CA -0.597 60.749 61.300 0.076 0.000 1.221 211 I CB 1.808 39.881 38.000 0.122 0.000 1.366 211 I HN 0.093 nan 8.210 nan 0.000 0.467 212 S N 3.064 118.787 115.700 0.038 0.000 2.702 212 S HA -0.063 4.407 4.470 -0.000 0.000 0.314 212 S C 1.007 175.624 174.600 0.028 0.000 1.244 212 S CA 0.296 58.518 58.200 0.037 0.000 1.058 212 S CB 0.173 63.395 63.200 0.036 0.000 0.783 212 S HN 0.790 nan 8.310 nan 0.000 0.503 213 S N 2.621 118.334 115.700 0.022 0.000 2.593 213 S HA 0.203 4.673 4.470 -0.000 0.000 0.236 213 S C 0.683 175.289 174.600 0.010 0.000 0.991 213 S CA -0.411 57.792 58.200 0.006 0.000 0.963 213 S CB 0.217 63.406 63.200 -0.019 0.000 0.865 213 S HN 0.686 nan 8.310 nan 0.000 0.488 214 D N 2.279 122.690 120.400 0.018 0.000 2.228 214 D HA -0.079 4.561 4.640 -0.000 0.000 0.203 214 D C 1.663 177.970 176.300 0.012 0.000 0.988 214 D CA 0.809 54.819 54.000 0.017 0.000 0.864 214 D CB -0.184 40.628 40.800 0.020 0.000 0.928 214 D HN 0.375 nan 8.370 nan 0.000 0.469 215 V N -0.134 119.786 119.914 0.010 0.000 3.041 215 V HA -0.094 4.026 4.120 -0.000 0.000 0.260 215 V C 0.564 176.658 176.094 0.000 0.000 1.105 215 V CA 0.996 63.300 62.300 0.007 0.000 1.125 215 V CB -0.043 31.785 31.823 0.008 0.000 0.730 215 V HN 0.040 nan 8.190 nan 0.000 0.479 216 D N 0.015 120.413 120.400 -0.003 0.000 3.220 216 D HA 0.163 4.803 4.640 -0.000 0.000 0.309 216 D C -0.185 176.105 176.300 -0.016 0.000 1.276 216 D CA -0.243 53.748 54.000 -0.015 0.000 0.736 216 D CB 0.251 41.038 40.800 -0.022 0.000 1.304 216 D HN 0.044 nan 8.370 nan 0.000 0.582 217 K N 0.901 121.301 120.400 -0.000 0.000 2.143 217 K HA 0.554 4.874 4.320 -0.000 0.000 0.272 217 K C 0.472 177.084 176.600 0.020 0.000 1.001 217 K CA -0.643 55.655 56.287 0.019 0.000 0.915 217 K CB 1.924 34.444 32.500 0.034 0.000 1.047 217 K HN 0.425 nan 8.250 nan 0.000 0.458 218 I N -0.798 119.799 120.570 0.044 0.000 2.797 218 I HA 0.525 4.695 4.170 -0.000 0.000 0.307 218 I C -2.508 173.719 176.117 0.183 0.000 1.033 218 I CA -2.921 58.411 61.300 0.053 0.000 1.071 218 I CB 2.113 40.023 38.000 -0.150 0.000 1.255 218 I HN 0.266 nan 8.210 nan 0.000 0.445 219 P HA 0.049 nan 4.420 nan 0.000 0.271 219 P C 0.386 177.912 177.300 0.377 0.000 1.216 219 P CA 0.040 63.305 63.100 0.275 0.000 0.771 219 P CB 0.765 32.596 31.700 0.218 0.000 0.864 220 F N 2.460 122.575 119.950 0.275 0.000 2.115 220 F HA -0.223 4.304 4.527 -0.000 0.000 0.300 220 F C 1.379 177.360 175.800 0.301 0.000 1.092 220 F CA 1.748 59.966 58.000 0.363 0.000 1.245 220 F CB -0.350 38.822 39.000 0.287 0.000 0.995 220 F HN 0.425 nan 8.300 nan 0.000 0.481 221 H N 0.905 120.153 119.070 0.297 0.000 2.467 221 H HA 0.262 4.818 4.556 -0.000 0.000 0.326 221 H C -1.843 173.451 175.328 -0.057 0.000 1.094 221 H CA -2.528 53.578 56.048 0.098 0.000 1.253 221 H CB 1.385 31.238 29.762 0.151 0.000 1.439 221 H HN -0.155 nan 8.280 nan 0.000 0.479 222 P HA -0.044 nan 4.420 nan 0.000 0.251 222 P C 0.403 177.337 177.300 -0.611 0.000 1.223 222 P CA 0.560 63.040 63.100 -1.033 0.000 0.796 222 P CB 0.334 31.456 31.700 -0.964 0.000 1.068 223 Y N -0.458 119.595 120.300 -0.412 0.000 2.133 223 Y HA -0.129 4.421 4.550 -0.000 0.000 0.287 223 Y C 2.148 177.599 175.900 -0.749 0.000 1.134 223 Y CA 1.597 59.348 58.100 -0.581 0.000 1.133 223 Y CB -1.383 36.653 38.460 -0.706 0.000 0.987 223 Y HN -0.112 nan 8.280 nan 0.000 0.502 224 Y N -0.490 119.618 120.300 -0.320 0.000 2.511 224 Y HA -0.029 4.521 4.550 -0.000 0.000 0.279 224 Y C 2.424 178.008 175.900 -0.527 0.000 1.157 224 Y CA 0.690 58.425 58.100 -0.609 0.000 1.300 224 Y CB -1.015 36.748 38.460 -1.162 0.000 1.052 224 Y HN 0.196 nan 8.280 nan 0.000 0.529 225 T N -2.001 112.427 114.554 -0.210 0.000 2.770 225 T HA -0.181 4.169 4.350 -0.000 0.000 0.263 225 T C 1.924 176.620 174.700 -0.006 0.000 1.039 225 T CA 1.265 63.397 62.100 0.053 0.000 1.142 225 T CB -0.591 68.445 68.868 0.280 0.000 0.868 225 T HN 0.230 nan 8.240 nan 0.000 0.435 226 I N 1.102 121.618 120.570 -0.089 0.000 2.353 226 I HA 0.110 4.280 4.170 -0.000 0.000 0.248 226 I C 2.555 178.628 176.117 -0.073 0.000 1.119 226 I CA 1.141 62.389 61.300 -0.087 0.000 1.417 226 I CB -0.259 37.666 38.000 -0.126 0.000 1.078 226 I HN 0.124 nan 8.210 nan 0.000 0.421 227 K N 0.163 120.509 120.400 -0.090 0.000 2.097 227 K HA -0.202 4.118 4.320 -0.000 0.000 0.206 227 K C 1.534 178.134 176.600 0.001 0.000 1.049 227 K CA 1.773 58.038 56.287 -0.038 0.000 0.933 227 K CB -0.039 32.459 32.500 -0.002 0.000 0.717 227 K HN 0.291 nan 8.250 nan 0.000 0.442 228 D N 0.437 120.850 120.400 0.022 0.000 2.149 228 D HA -0.073 4.567 4.640 -0.000 0.000 0.201 228 D C 1.778 178.081 176.300 0.005 0.000 0.972 228 D CA 0.726 54.752 54.000 0.042 0.000 0.835 228 D CB -0.006 40.868 40.800 0.123 0.000 0.966 228 D HN 0.195 nan 8.370 nan 0.000 0.476 229 I N 0.362 120.929 120.570 -0.004 0.000 2.127 229 I HA -0.269 3.901 4.170 -0.000 0.000 0.241 229 I C 2.293 178.391 176.117 -0.031 0.000 1.075 229 I CA 0.695 61.984 61.300 -0.019 0.000 1.334 229 I CB -0.138 37.851 38.000 -0.019 0.000 1.040 229 I HN 0.021 nan 8.210 nan 0.000 0.405 230 L N 0.973 122.174 121.223 -0.036 0.000 2.042 230 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 230 L C 2.354 179.192 176.870 -0.055 0.000 1.076 230 L CA 2.292 57.107 54.840 -0.042 0.000 0.749 230 L CB -1.223 40.810 42.059 -0.044 0.000 0.893 230 L HN 0.239 nan 8.230 nan 0.000 0.432 231 G N -1.162 107.598 108.800 -0.067 0.000 2.440 231 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.218 231 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.218 231 G C 1.601 176.445 174.900 -0.093 0.000 1.154 231 G CA 0.887 45.923 45.100 -0.107 0.000 0.767 231 G HN 0.646 nan 8.290 nan 0.000 0.552 232 A N 0.221 123.002 122.820 -0.065 0.000 1.902 232 A HA 0.096 4.416 4.320 -0.000 0.000 0.217 232 A C 2.352 179.910 177.584 -0.044 0.000 1.181 232 A CA 1.589 53.593 52.037 -0.055 0.000 0.623 232 A CB -0.396 18.576 19.000 -0.046 0.000 0.818 232 A HN 0.417 nan 8.150 nan 0.000 0.443 233 L N -0.660 120.540 121.223 -0.038 0.000 2.141 233 L HA -0.012 4.328 4.340 -0.000 0.000 0.209 233 L C 2.175 179.032 176.870 -0.021 0.000 1.094 233 L CA 1.286 56.109 54.840 -0.028 0.000 0.763 233 L CB -0.293 41.751 42.059 -0.026 0.000 0.908 233 L HN 0.373 nan 8.230 nan 0.000 0.437 234 L N -1.627 119.577 121.223 -0.031 0.000 2.109 234 L HA -0.181 4.159 4.340 -0.000 0.000 0.207 234 L C 2.332 179.197 176.870 -0.009 0.000 1.086 234 L CA 0.781 55.607 54.840 -0.024 0.000 0.760 234 L CB -0.506 41.527 42.059 -0.045 0.000 0.910 234 L HN 0.293 nan 8.230 nan 0.000 0.437 235 L N -0.360 120.850 121.223 -0.021 0.000 2.046 235 L HA -0.223 4.117 4.340 -0.000 0.000 0.208 235 L C 2.351 179.228 176.870 0.011 0.000 1.077 235 L CA 1.667 56.507 54.840 0.000 0.000 0.747 235 L CB -0.319 41.727 42.059 -0.022 0.000 0.896 235 L HN 0.085 nan 8.230 nan 0.000 0.432 236 I N -0.726 119.843 120.570 -0.002 0.000 2.226 236 I HA -0.263 3.907 4.170 -0.000 0.000 0.245 236 I C 2.502 178.633 176.117 0.023 0.000 1.100 236 I CA 1.318 62.620 61.300 0.003 0.000 1.374 236 I CB -1.491 36.501 38.000 -0.013 0.000 1.057 236 I HN 0.357 nan 8.210 nan 0.000 0.413 237 L N 1.553 122.791 121.223 0.026 0.000 1.989 237 L HA -0.171 4.169 4.340 -0.000 0.000 0.211 237 L C 2.584 179.493 176.870 0.066 0.000 1.071 237 L CA 2.450 57.318 54.840 0.046 0.000 0.749 237 L CB -0.806 41.275 42.059 0.037 0.000 0.890 237 L HN 0.177 nan 8.230 nan 0.000 0.431 238 A N -0.728 122.127 122.820 0.059 0.000 1.902 238 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 238 A C 2.253 179.888 177.584 0.085 0.000 1.181 238 A CA 1.845 53.925 52.037 0.071 0.000 0.623 238 A CB -1.053 17.989 19.000 0.070 0.000 0.818 238 A HN 0.536 nan 8.150 nan 0.000 0.443 239 L N -0.925 120.344 121.223 0.077 0.000 2.017 239 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 239 L C 2.341 179.265 176.870 0.090 0.000 1.073 239 L CA 2.101 56.992 54.840 0.085 0.000 0.745 239 L CB -0.410 41.688 42.059 0.065 0.000 0.894 239 L HN 0.292 nan 8.230 nan 0.000 0.432 240 M N -1.323 118.321 119.600 0.074 0.000 2.175 240 M HA -0.123 4.357 4.480 -0.000 0.000 0.264 240 M C 2.219 178.579 176.300 0.099 0.000 1.063 240 M CA 1.141 56.481 55.300 0.067 0.000 1.119 240 M CB -1.187 31.437 32.600 0.040 0.000 1.377 240 M HN 0.260 nan 8.290 nan 0.000 0.415 241 L N 0.195 121.512 121.223 0.157 0.000 2.043 241 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 241 L C 2.371 179.373 176.870 0.221 0.000 1.075 241 L CA 1.614 56.608 54.840 0.257 0.000 0.752 241 L CB -1.580 40.596 42.059 0.194 0.000 0.891 241 L HN 0.213 nan 8.230 nan 0.000 0.432 242 L N -0.914 120.399 121.223 0.150 0.000 1.994 242 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 242 L C 2.702 179.647 176.870 0.124 0.000 1.071 242 L CA 1.875 56.794 54.840 0.132 0.000 0.745 242 L CB -1.322 40.813 42.059 0.127 0.000 0.892 242 L HN 0.308 nan 8.230 nan 0.000 0.431 243 V N -2.357 117.636 119.914 0.131 0.000 2.453 243 V HA -0.138 3.982 4.120 -0.000 0.000 0.247 243 V C 1.936 178.115 176.094 0.142 0.000 1.048 243 V CA 1.468 63.868 62.300 0.166 0.000 1.049 243 V CB -0.354 31.603 31.823 0.223 0.000 0.672 243 V HN 0.376 nan 8.190 nan 0.000 0.457 244 L N -2.325 118.910 121.223 0.019 0.000 2.616 244 L HA 0.394 4.734 4.340 -0.000 0.000 0.229 244 L C 1.742 178.346 176.870 -0.443 0.000 1.110 244 L CA 0.389 55.111 54.840 -0.196 0.000 0.884 244 L CB 0.066 41.914 42.059 -0.351 0.000 1.115 244 L HN 0.303 nan 8.230 nan 0.000 0.481 245 F N -0.531 119.460 119.950 0.068 0.000 2.729 245 F HA 0.390 4.917 4.527 -0.000 0.000 0.304 245 F C 1.133 176.940 175.800 0.011 0.000 1.008 245 F CA -0.260 57.761 58.000 0.034 0.000 1.188 245 F CB 0.343 39.362 39.000 0.031 0.000 0.980 245 F HN -0.176 nan 8.300 nan 0.000 0.627 246 A N 0.372 123.302 122.820 0.184 0.000 3.308 246 A HA 0.522 4.842 4.320 -0.000 0.000 0.275 246 A C -2.123 175.481 177.584 0.034 0.000 0.950 246 A CA -0.794 51.299 52.037 0.093 0.000 0.987 246 A CB -0.398 18.657 19.000 0.092 0.000 1.146 246 A HN -0.017 nan 8.150 nan 0.000 0.488 247 P HA -0.051 nan 4.420 nan 0.000 0.223 247 P C 0.285 177.512 177.300 -0.121 0.000 1.151 247 P CA 1.162 64.153 63.100 -0.181 0.000 0.787 247 P CB 0.303 31.672 31.700 -0.552 0.000 0.788 248 D N -1.532 118.843 120.400 -0.041 0.000 2.398 248 D HA 0.083 4.723 4.640 -0.000 0.000 0.210 248 D C 1.601 177.956 176.300 0.092 0.000 1.094 248 D CA -0.114 53.922 54.000 0.060 0.000 0.839 248 D CB 0.087 40.907 40.800 0.034 0.000 0.963 248 D HN 0.124 nan 8.370 nan 0.000 0.506 249 L N 0.288 121.556 121.223 0.076 0.000 2.083 249 L HA -0.094 4.246 4.340 -0.000 0.000 0.209 249 L C 1.850 178.783 176.870 0.106 0.000 1.083 249 L CA 1.450 56.335 54.840 0.075 0.000 0.752 249 L CB 0.034 42.129 42.059 0.059 0.000 0.899 249 L HN -0.040 nan 8.230 nan 0.000 0.433 250 L N -1.188 120.125 121.223 0.151 0.000 2.556 250 L HA 0.291 4.631 4.340 -0.000 0.000 0.226 250 L C 1.261 178.279 176.870 0.246 0.000 1.089 250 L CA 0.015 54.987 54.840 0.219 0.000 0.864 250 L CB -0.527 41.709 42.059 0.295 0.000 1.067 250 L HN 0.227 nan 8.230 nan 0.000 0.477 251 G N -0.025 108.917 108.800 0.237 0.000 2.442 251 G HA2 0.110 4.070 3.960 -0.000 0.000 0.249 251 G HA3 0.110 4.070 3.960 -0.000 0.000 0.249 251 G C -1.070 173.975 174.900 0.240 0.000 1.263 251 G CA -0.201 45.061 45.100 0.270 0.000 0.846 251 G HN 0.037 nan 8.290 nan 0.000 0.555 252 D N 1.693 122.251 120.400 0.264 0.000 2.312 252 D HA 0.326 4.966 4.640 -0.000 0.000 0.252 252 D C -1.106 175.352 176.300 0.263 0.000 1.150 252 D CA -1.417 52.718 54.000 0.225 0.000 0.870 252 D CB 1.734 42.667 40.800 0.222 0.000 1.153 252 D HN 0.056 nan 8.370 nan 0.000 0.457 253 P HA -0.099 nan 4.420 nan 0.000 0.220 253 P C 0.664 178.130 177.300 0.277 0.000 1.148 253 P CA 0.633 63.887 63.100 0.256 0.000 0.803 253 P CB 0.267 32.044 31.700 0.128 0.000 0.782 254 D N -0.926 119.600 120.400 0.211 0.000 2.218 254 D HA -0.132 4.508 4.640 -0.000 0.000 0.204 254 D C 1.464 177.893 176.300 0.216 0.000 0.976 254 D CA 0.870 54.986 54.000 0.194 0.000 0.853 254 D CB -0.311 40.590 40.800 0.168 0.000 0.939 254 D HN 0.084 nan 8.370 nan 0.000 0.481 255 N N -0.435 118.395 118.700 0.217 0.000 2.453 255 N HA -0.118 4.622 4.740 -0.000 0.000 0.183 255 N C 1.098 176.716 175.510 0.180 0.000 1.041 255 N CA 0.465 53.598 53.050 0.139 0.000 0.900 255 N CB -0.180 38.297 38.487 -0.018 0.000 0.961 255 N HN 0.312 nan 8.380 nan 0.000 0.443 256 Y N -0.415 120.037 120.300 0.252 0.000 2.516 256 Y HA 0.095 4.645 4.550 -0.000 0.000 0.291 256 Y C 0.556 176.682 175.900 0.376 0.000 1.131 256 Y CA 0.472 58.783 58.100 0.352 0.000 1.281 256 Y CB 0.080 38.669 38.460 0.216 0.000 1.013 256 Y HN -0.145 nan 8.280 nan 0.000 0.554 257 T N 2.997 117.740 114.554 0.314 0.000 2.780 257 T HA 0.192 4.542 4.350 -0.000 0.000 0.294 257 T C -2.481 172.143 174.700 -0.128 0.000 0.949 257 T CA -1.599 60.536 62.100 0.058 0.000 1.074 257 T CB 1.069 69.972 68.868 0.058 0.000 0.910 257 T HN -0.187 nan 8.240 nan 0.000 0.501 258 P HA 0.111 nan 4.420 nan 0.000 0.265 258 P C -0.383 176.750 177.300 -0.279 0.000 1.187 258 P CA -0.228 62.467 63.100 -0.675 0.000 0.766 258 P CB 0.259 31.521 31.700 -0.730 0.000 0.820 259 A N 3.400 126.063 122.820 -0.262 0.000 2.583 259 A HA -0.060 4.260 4.320 -0.000 0.000 0.249 259 A C 0.594 177.920 177.584 -0.431 0.000 1.035 259 A CA 0.539 52.301 52.037 -0.458 0.000 0.777 259 A CB -0.784 17.566 19.000 -1.083 0.000 0.942 259 A HN 0.562 nan 8.150 nan 0.000 0.516 260 N N 3.760 122.274 118.700 -0.310 0.000 2.476 260 N HA 0.341 5.081 4.740 -0.000 0.000 0.257 260 N C -2.367 172.972 175.510 -0.286 0.000 0.970 260 N CA -1.806 51.111 53.050 -0.221 0.000 0.938 260 N CB 1.940 40.413 38.487 -0.023 0.000 1.144 260 N HN 0.196 nan 8.380 nan 0.000 0.500 261 P HA 0.079 nan 4.420 nan 0.000 0.233 261 P C 0.986 178.377 177.300 0.151 0.000 1.167 261 P CA 0.636 63.396 63.100 -0.567 0.000 0.770 261 P CB 0.512 31.875 31.700 -0.561 0.000 0.837 262 L N -2.127 119.186 121.223 0.151 0.000 2.408 262 L HA 0.152 4.492 4.340 -0.000 0.000 0.215 262 L C 0.228 177.181 176.870 0.138 0.000 1.081 262 L CA 0.534 55.461 54.840 0.145 0.000 0.840 262 L CB -0.278 41.806 42.059 0.042 0.000 1.002 262 L HN -0.138 nan 8.230 nan 0.000 0.468 263 N N -0.560 118.231 118.700 0.152 0.000 2.410 263 N HA 0.261 5.001 4.740 -0.000 0.000 0.287 263 N C -0.489 174.890 175.510 -0.218 0.000 1.044 263 N CA -0.405 52.622 53.050 -0.039 0.000 0.881 263 N CB 1.679 40.148 38.487 -0.029 0.000 1.405 263 N HN -0.060 nan 8.380 nan 0.000 0.490 264 T N -0.422 113.696 114.554 -0.727 0.000 2.903 264 T HA 0.231 4.581 4.350 -0.000 0.000 0.314 264 T C -2.297 172.171 174.700 -0.388 0.000 1.078 264 T CA -1.115 60.368 62.100 -1.027 0.000 1.114 264 T CB 0.346 68.672 68.868 -0.903 0.000 0.987 264 T HN 0.125 nan 8.240 nan 0.000 0.548 265 P HA 0.157 nan 4.420 nan 0.000 0.268 265 P C -1.392 175.870 177.300 -0.064 0.000 1.204 265 P CA -1.342 61.721 63.100 -0.062 0.000 0.768 265 P CB 0.098 31.824 31.700 0.043 0.000 0.842 266 P HA -0.233 nan 4.420 nan 0.000 0.216 266 P C 1.201 178.507 177.300 0.011 0.000 1.154 266 P CA 1.756 64.854 63.100 -0.003 0.000 0.865 266 P CB -0.007 31.716 31.700 0.039 0.000 0.789 267 H N -0.786 118.285 119.070 0.002 0.000 2.273 267 H HA 0.128 4.684 4.556 -0.000 0.000 0.311 267 H C 0.889 176.236 175.328 0.031 0.000 1.057 267 H CA 0.527 56.588 56.048 0.023 0.000 1.360 267 H CB -0.329 29.452 29.762 0.032 0.000 1.414 267 H HN -0.105 nan 8.280 nan 0.000 0.516 268 I N 1.969 122.637 120.570 0.164 0.000 8.319 268 I HA -0.301 3.869 4.170 -0.000 0.000 0.126 268 I C -0.572 175.579 176.117 0.056 0.000 1.836 268 I CA 0.535 61.902 61.300 0.112 0.000 2.073 268 I CB -0.178 37.887 38.000 0.109 0.000 3.775 268 I HN 0.420 nan 8.210 nan 0.000 0.180 269 K N 6.540 126.934 120.400 -0.009 0.000 2.427 269 K HA 0.883 5.203 4.320 -0.000 0.000 0.252 269 K C -2.882 173.572 176.600 -0.245 0.000 0.931 269 K CA -1.888 54.305 56.287 -0.157 0.000 0.793 269 K CB 1.609 34.092 32.500 -0.028 0.000 1.211 269 K HN -0.066 nan 8.250 nan 0.000 0.426 270 P HA -0.024 nan 4.420 nan 0.000 0.269 270 P C -0.626 176.465 177.300 -0.349 0.000 1.217 270 P CA -0.159 62.709 63.100 -0.388 0.000 0.783 270 P CB 0.397 31.891 31.700 -0.344 0.000 0.898 271 E N 1.757 121.638 120.200 -0.532 0.000 2.565 271 E HA -0.141 4.209 4.350 -0.000 0.000 0.268 271 E C 1.458 177.653 176.600 -0.676 0.000 1.000 271 E CA 0.295 56.323 56.400 -0.620 0.000 0.964 271 E CB 0.098 29.156 29.700 -1.069 0.000 0.955 271 E HN 0.658 nan 8.360 nan 0.000 0.459 272 W N 4.620 125.739 121.300 -0.302 0.000 2.308 272 W HA -0.301 4.359 4.660 -0.000 0.000 0.301 272 W C 1.461 177.989 176.519 0.014 0.000 1.220 272 W CA 1.498 58.795 57.345 -0.079 0.000 1.240 272 W CB -1.243 28.256 29.460 0.066 0.000 1.142 272 W HN 0.683 nan 8.180 nan 0.000 0.521 273 Y N -2.460 117.146 120.300 -1.156 0.000 2.583 273 Y HA 0.184 4.734 4.550 -0.000 0.000 0.293 273 Y C 1.737 177.519 175.900 -0.197 0.000 1.157 273 Y CA 0.485 58.036 58.100 -0.915 0.000 1.315 273 Y CB -1.610 35.875 38.460 -1.625 0.000 1.021 273 Y HN -0.051 nan 8.280 nan 0.000 0.536 274 F N 0.104 119.710 119.950 -0.574 0.000 2.682 274 F HA 0.314 4.841 4.527 -0.000 0.000 0.308 274 F C 1.255 176.832 175.800 -0.372 0.000 1.093 274 F CA -0.120 57.605 58.000 -0.458 0.000 1.244 274 F CB 0.326 38.999 39.000 -0.546 0.000 1.052 274 F HN -0.004 nan 8.300 nan 0.000 0.573 275 L N -0.128 120.924 121.223 -0.284 0.000 2.156 275 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 275 L C 2.357 179.108 176.870 -0.199 0.000 1.095 275 L CA 1.080 55.808 54.840 -0.188 0.000 0.770 275 L CB -0.762 41.288 42.059 -0.015 0.000 0.914 275 L HN 0.327 nan 8.230 nan 0.000 0.439 276 F N 0.112 119.917 119.950 -0.242 0.000 2.146 276 F HA -0.040 4.487 4.527 -0.000 0.000 0.298 276 F C 2.419 177.978 175.800 -0.401 0.000 1.096 276 F CA 0.897 58.720 58.000 -0.295 0.000 1.275 276 F CB -1.055 37.758 39.000 -0.310 0.000 1.008 276 F HN -0.088 nan 8.300 nan 0.000 0.480 277 A N -0.279 121.636 122.820 -1.508 0.000 1.897 277 A HA -0.112 4.208 4.320 -0.000 0.000 0.215 277 A C 2.178 179.282 177.584 -0.800 0.000 1.181 277 A CA 1.221 52.511 52.037 -1.245 0.000 0.620 277 A CB -1.654 16.395 19.000 -1.584 0.000 0.821 277 A HN 0.560 nan 8.150 nan 0.000 0.443 278 Y N 0.756 120.450 120.300 -1.010 0.000 2.165 278 Y HA -0.183 4.367 4.550 -0.000 0.000 0.286 278 Y C 2.712 178.410 175.900 -0.337 0.000 1.155 278 Y CA 1.265 59.027 58.100 -0.563 0.000 1.164 278 Y CB -0.477 37.712 38.460 -0.452 0.000 0.978 278 Y HN 0.321 nan 8.280 nan 0.000 0.513 279 A N -0.095 122.580 122.820 -0.242 0.000 1.940 279 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 279 A C 2.288 179.742 177.584 -0.217 0.000 1.176 279 A CA 2.001 53.907 52.037 -0.218 0.000 0.631 279 A CB -1.064 17.846 19.000 -0.151 0.000 0.814 279 A HN 0.564 nan 8.150 nan 0.000 0.446 280 I N -0.872 119.556 120.570 -0.237 0.000 2.286 280 I HA -0.196 3.974 4.170 -0.000 0.000 0.245 280 I C 2.442 178.495 176.117 -0.108 0.000 1.104 280 I CA 1.185 62.404 61.300 -0.137 0.000 1.397 280 I CB -0.248 37.673 38.000 -0.133 0.000 1.072 280 I HN 0.480 nan 8.210 nan 0.000 0.417 281 L N 1.957 123.066 121.223 -0.190 0.000 1.989 281 L HA -0.234 4.106 4.340 -0.000 0.000 0.211 281 L C 2.679 179.433 176.870 -0.194 0.000 1.071 281 L CA 1.947 56.681 54.840 -0.177 0.000 0.749 281 L CB -0.536 41.396 42.059 -0.212 0.000 0.890 281 L HN 0.227 nan 8.230 nan 0.000 0.431 282 R N -1.163 119.160 120.500 -0.296 0.000 2.313 282 R HA 0.088 4.428 4.340 -0.000 0.000 0.199 282 R C 1.660 177.865 176.300 -0.158 0.000 0.958 282 R CA 0.869 56.814 56.100 -0.257 0.000 1.047 282 R CB -0.638 29.437 30.300 -0.374 0.000 0.955 282 R HN 0.327 nan 8.270 nan 0.000 0.481 283 S N 0.962 116.587 115.700 -0.125 0.000 2.442 283 S HA 0.054 4.524 4.470 -0.000 0.000 0.236 283 S C 0.841 175.415 174.600 -0.043 0.000 1.007 283 S CA 0.512 58.672 58.200 -0.067 0.000 0.965 283 S CB -0.034 63.147 63.200 -0.032 0.000 0.773 283 S HN 0.248 nan 8.310 nan 0.000 0.504 284 I N 2.893 123.433 120.570 -0.049 0.000 2.321 284 I HA 0.240 4.410 4.170 -0.000 0.000 0.291 284 I C -1.920 174.170 176.117 -0.043 0.000 0.998 284 I CA -2.566 58.712 61.300 -0.037 0.000 1.227 284 I CB 0.643 38.624 38.000 -0.033 0.000 1.368 284 I HN -0.066 nan 8.210 nan 0.000 0.466 285 P HA 0.004 nan 4.420 nan 0.000 0.258 285 P C 0.032 177.316 177.300 -0.027 0.000 1.319 285 P CA 0.444 63.526 63.100 -0.031 0.000 0.785 285 P CB 0.347 32.033 31.700 -0.023 0.000 1.252 286 N N 0.469 119.152 118.700 -0.029 0.000 2.240 286 N HA 0.101 4.841 4.740 -0.000 0.000 0.302 286 N C 0.722 176.217 175.510 -0.025 0.000 1.106 286 N CA -0.506 52.529 53.050 -0.024 0.000 0.778 286 N CB 2.130 40.602 38.487 -0.025 0.000 1.431 286 N HN -0.300 nan 8.380 nan 0.000 0.479 287 K N 1.547 121.937 120.400 -0.016 0.000 1.973 287 K HA -0.115 4.205 4.320 -0.000 0.000 0.212 287 K C 1.757 178.350 176.600 -0.013 0.000 1.047 287 K CA 1.188 57.469 56.287 -0.010 0.000 0.937 287 K CB -0.305 32.197 32.500 0.002 0.000 0.721 287 K HN 0.499 nan 8.250 nan 0.000 0.440 288 L N 0.851 122.066 121.223 -0.013 0.000 2.056 288 L HA -0.043 4.297 4.340 -0.000 0.000 0.207 288 L C 2.203 179.057 176.870 -0.026 0.000 1.078 288 L CA 2.266 57.097 54.840 -0.016 0.000 0.749 288 L CB -1.097 40.953 42.059 -0.015 0.000 0.901 288 L HN 0.302 nan 8.230 nan 0.000 0.433 289 G N -0.902 107.878 108.800 -0.033 0.000 2.469 289 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.219 289 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.219 289 G C 1.491 176.368 174.900 -0.037 0.000 1.150 289 G CA 0.732 45.806 45.100 -0.044 0.000 0.763 289 G HN 0.608 nan 8.290 nan 0.000 0.561 290 G N -0.107 108.673 108.800 -0.033 0.000 2.404 290 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.215 290 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.215 290 G C 1.787 176.674 174.900 -0.022 0.000 1.174 290 G CA 1.149 46.227 45.100 -0.037 0.000 0.780 290 G HN 0.405 nan 8.290 nan 0.000 0.537 291 V N 0.188 120.094 119.914 -0.014 0.000 2.407 291 V HA -0.076 4.044 4.120 -0.000 0.000 0.248 291 V C 2.811 178.921 176.094 0.026 0.000 1.055 291 V CA 1.581 63.885 62.300 0.006 0.000 1.049 291 V CB -0.228 31.599 31.823 0.006 0.000 0.662 291 V HN 0.238 nan 8.190 nan 0.000 0.455 292 L N 0.517 121.746 121.223 0.009 0.000 2.046 292 L HA -0.019 4.321 4.340 -0.000 0.000 0.208 292 L C 2.694 179.595 176.870 0.052 0.000 1.077 292 L CA 2.374 57.218 54.840 0.007 0.000 0.747 292 L CB -1.428 40.600 42.059 -0.051 0.000 0.896 292 L HN 0.369 nan 8.230 nan 0.000 0.432 293 A N -0.868 121.975 122.820 0.039 0.000 1.908 293 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 293 A C 2.342 180.075 177.584 0.248 0.000 1.181 293 A CA 2.097 54.210 52.037 0.126 0.000 0.627 293 A CB -0.893 18.158 19.000 0.085 0.000 0.818 293 A HN 0.437 nan 8.150 nan 0.000 0.445 294 L N -0.646 120.648 121.223 0.119 0.000 2.005 294 L HA -0.042 4.298 4.340 -0.000 0.000 0.207 294 L C 2.748 179.695 176.870 0.128 0.000 1.072 294 L CA 1.967 56.845 54.840 0.063 0.000 0.744 294 L CB -0.510 41.550 42.059 0.001 0.000 0.895 294 L HN 0.334 nan 8.230 nan 0.000 0.433 295 A N -0.467 122.440 122.820 0.145 0.000 1.892 295 A HA -0.326 3.994 4.320 -0.000 0.000 0.218 295 A C 2.305 180.050 177.584 0.269 0.000 1.188 295 A CA 2.209 54.349 52.037 0.171 0.000 0.631 295 A CB -1.392 17.688 19.000 0.134 0.000 0.822 295 A HN 0.624 nan 8.150 nan 0.000 0.447 296 F N 1.043 121.077 119.950 0.140 0.000 2.365 296 F HA -0.146 4.381 4.527 -0.000 0.000 0.300 296 F C 2.704 178.760 175.800 0.428 0.000 1.090 296 F CA 1.347 59.470 58.000 0.205 0.000 1.408 296 F CB 0.105 39.150 39.000 0.075 0.000 1.060 296 F HN 0.373 nan 8.300 nan 0.000 0.534 297 S N 0.220 116.203 115.700 0.472 0.000 2.428 297 S HA -0.122 4.348 4.470 -0.000 0.000 0.230 297 S C 1.793 176.568 174.600 0.292 0.000 1.014 297 S CA 1.171 59.607 58.200 0.394 0.000 0.957 297 S CB -0.480 62.798 63.200 0.130 0.000 0.784 297 S HN 0.335 nan 8.310 nan 0.000 0.499 298 I N 1.067 121.768 120.570 0.218 0.000 2.556 298 I HA 0.175 4.345 4.170 -0.000 0.000 0.251 298 I C 2.267 178.452 176.117 0.113 0.000 1.105 298 I CA 0.598 62.015 61.300 0.194 0.000 1.436 298 I CB -1.325 36.790 38.000 0.193 0.000 1.139 298 I HN 0.304 nan 8.210 nan 0.000 0.438 299 L N 0.693 121.976 121.223 0.101 0.000 2.456 299 L HA -0.081 4.259 4.340 -0.000 0.000 0.224 299 L C 2.517 179.380 176.870 -0.012 0.000 1.148 299 L CA 0.679 55.565 54.840 0.076 0.000 0.825 299 L CB -0.296 41.856 42.059 0.155 0.000 0.937 299 L HN 0.169 nan 8.230 nan 0.000 0.450 300 I N 0.116 120.581 120.570 -0.176 0.000 2.335 300 I HA -0.331 3.839 4.170 -0.000 0.000 0.251 300 I C 2.272 178.337 176.117 -0.087 0.000 1.129 300 I CA 1.255 62.371 61.300 -0.307 0.000 1.402 300 I CB 0.107 37.848 38.000 -0.432 0.000 1.069 300 I HN 0.220 nan 8.210 nan 0.000 0.424 301 L N 0.510 121.744 121.223 0.019 0.000 2.129 301 L HA -0.248 4.092 4.340 -0.000 0.000 0.212 301 L C 2.640 179.730 176.870 0.366 0.000 1.087 301 L CA 1.355 56.306 54.840 0.185 0.000 0.757 301 L CB -0.900 41.215 42.059 0.093 0.000 0.896 301 L HN 0.309 nan 8.230 nan 0.000 0.434 302 A N -0.474 122.469 122.820 0.206 0.000 2.121 302 A HA -0.037 4.283 4.320 -0.000 0.000 0.218 302 A C 2.136 179.809 177.584 0.149 0.000 1.154 302 A CA 1.030 53.200 52.037 0.221 0.000 0.679 302 A CB -0.380 18.699 19.000 0.131 0.000 0.795 302 A HN 0.430 nan 8.150 nan 0.000 0.458 303 L N -1.292 119.975 121.223 0.074 0.000 2.513 303 L HA 0.130 4.470 4.340 -0.000 0.000 0.222 303 L C 2.032 178.860 176.870 -0.070 0.000 1.096 303 L CA 0.163 55.014 54.840 0.019 0.000 0.857 303 L CB -0.359 41.718 42.059 0.029 0.000 1.026 303 L HN 0.295 nan 8.230 nan 0.000 0.469 304 I N 1.151 121.638 120.570 -0.137 0.000 2.194 304 I HA -0.241 3.929 4.170 -0.000 0.000 0.246 304 I C -0.297 175.476 176.117 -0.573 0.000 1.093 304 I CA 1.686 62.747 61.300 -0.398 0.000 1.355 304 I CB -1.229 36.473 38.000 -0.498 0.000 1.046 304 I HN 0.196 nan 8.210 nan 0.000 0.413 305 P HA -0.186 nan 4.420 nan 0.000 0.217 305 P C 1.705 178.987 177.300 -0.031 0.000 1.151 305 P CA 1.572 64.589 63.100 -0.139 0.000 0.849 305 P CB -0.045 31.616 31.700 -0.066 0.000 0.787 306 L N -2.396 118.802 121.223 -0.042 0.000 2.492 306 L HA 0.018 4.358 4.340 -0.000 0.000 0.223 306 L C 1.860 178.725 176.870 -0.008 0.000 1.132 306 L CA 0.582 55.418 54.840 -0.007 0.000 0.850 306 L CB -0.440 41.621 42.059 0.004 0.000 0.966 306 L HN -0.042 nan 8.230 nan 0.000 0.454 307 L N -2.067 119.132 121.223 -0.040 0.000 2.640 307 L HA 0.125 4.465 4.340 -0.000 0.000 0.230 307 L C 0.703 177.547 176.870 -0.043 0.000 1.123 307 L CA -0.289 54.519 54.840 -0.054 0.000 0.900 307 L CB -0.274 41.728 42.059 -0.095 0.000 1.146 307 L HN 0.121 nan 8.230 nan 0.000 0.484 308 H N -0.404 118.628 119.070 -0.063 0.000 3.004 308 H HA -0.009 4.547 4.556 -0.000 0.000 0.316 308 H C 0.894 176.200 175.328 -0.036 0.000 1.014 308 H CA 0.998 57.043 56.048 -0.004 0.000 1.454 308 H CB 0.939 30.769 29.762 0.114 0.000 1.472 308 H HN -0.113 nan 8.280 nan 0.000 0.571 309 T N 1.896 116.326 114.554 -0.205 0.000 3.051 309 T HA 0.061 4.411 4.350 -0.000 0.000 0.254 309 T C 0.340 174.956 174.700 -0.140 0.000 0.916 309 T CA 0.227 62.258 62.100 -0.115 0.000 0.894 309 T CB 0.032 68.831 68.868 -0.116 0.000 1.251 309 T HN 0.553 nan 8.240 nan 0.000 0.517 310 S N 1.192 116.705 115.700 -0.311 0.000 2.562 310 S HA 0.212 4.682 4.470 -0.000 0.000 0.281 310 S C 1.100 175.656 174.600 -0.073 0.000 1.333 310 S CA -0.070 58.009 58.200 -0.202 0.000 1.052 310 S CB 0.715 63.749 63.200 -0.277 0.000 0.884 310 S HN 0.359 nan 8.310 nan 0.000 0.506 311 K N 1.991 122.286 120.400 -0.175 0.000 2.432 311 K HA 0.040 4.360 4.320 -0.000 0.000 0.196 311 K C 0.307 176.711 176.600 -0.327 0.000 1.038 311 K CA 0.638 56.692 56.287 -0.388 0.000 0.986 311 K CB 0.087 32.058 32.500 -0.882 0.000 0.782 311 K HN 0.635 nan 8.250 nan 0.000 0.485 312 Q N 0.035 119.778 119.800 -0.095 0.000 2.256 312 Q HA 0.212 4.552 4.340 -0.000 0.000 0.257 312 Q C 0.527 176.565 176.000 0.063 0.000 0.936 312 Q CA -0.322 55.499 55.803 0.030 0.000 0.903 312 Q CB 2.008 30.848 28.738 0.169 0.000 1.263 312 Q HN 0.009 nan 8.270 nan 0.000 0.440 313 R N 0.995 121.488 120.500 -0.012 0.000 2.070 313 R HA -0.049 4.291 4.340 -0.000 0.000 0.233 313 R C 0.737 176.976 176.300 -0.101 0.000 1.137 313 R CA 1.056 57.084 56.100 -0.120 0.000 0.945 313 R CB 0.103 30.282 30.300 -0.203 0.000 0.845 313 R HN 0.554 nan 8.270 nan 0.000 0.430 314 S N -0.901 114.740 115.700 -0.097 0.000 2.646 314 S HA 0.178 4.648 4.470 -0.000 0.000 0.276 314 S C 0.810 175.209 174.600 -0.335 0.000 1.222 314 S CA -0.631 57.465 58.200 -0.173 0.000 1.014 314 S CB 1.260 64.434 63.200 -0.043 0.000 0.991 314 S HN 0.258 nan 8.310 nan 0.000 0.533 315 M N 3.249 122.426 119.600 -0.704 0.000 2.561 315 M HA 0.104 4.584 4.480 -0.000 0.000 0.238 315 M C 1.791 177.705 176.300 -0.643 0.000 1.131 315 M CA 0.171 54.955 55.300 -0.859 0.000 1.046 315 M CB -0.190 31.514 32.600 -1.493 0.000 1.532 315 M HN 0.782 nan 8.290 nan 0.000 0.497 316 M N 0.249 119.548 119.600 -0.502 0.000 2.106 316 M HA -0.202 4.278 4.480 -0.000 0.000 0.259 316 M C 0.248 176.308 176.300 -0.401 0.000 1.068 316 M CA 1.958 57.009 55.300 -0.416 0.000 1.100 316 M CB 0.118 32.359 32.600 -0.599 0.000 1.351 316 M HN 0.194 nan 8.290 nan 0.000 0.404 317 F N 0.015 119.974 119.950 0.016 0.000 2.730 317 F HA 0.353 4.880 4.527 -0.000 0.000 0.295 317 F C 0.114 175.919 175.800 0.009 0.000 1.143 317 F CA -0.095 57.923 58.000 0.030 0.000 1.367 317 F CB -0.076 38.956 39.000 0.053 0.000 0.970 317 F HN -0.061 nan 8.300 nan 0.000 0.514 318 R N 1.381 121.915 120.500 0.057 0.000 2.547 318 R HA 0.216 4.556 4.340 -0.000 0.000 0.280 318 R C -2.026 174.273 176.300 -0.003 0.000 1.630 318 R CA -1.306 54.800 56.100 0.009 0.000 1.470 318 R CB 1.017 31.271 30.300 -0.077 0.000 1.178 318 R HN -0.086 nan 8.270 nan 0.000 0.591 319 P HA -0.167 nan 4.420 nan 0.000 0.216 319 P C 1.221 178.557 177.300 0.060 0.000 1.150 319 P CA 0.862 64.004 63.100 0.070 0.000 0.837 319 P CB 0.472 32.218 31.700 0.076 0.000 0.786 320 L N -0.237 121.007 121.223 0.035 0.000 2.017 320 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 320 L C 2.699 179.577 176.870 0.014 0.000 1.073 320 L CA 1.919 56.775 54.840 0.026 0.000 0.745 320 L CB -1.210 40.856 42.059 0.012 0.000 0.894 320 L HN -0.070 nan 8.230 nan 0.000 0.432 321 S N -1.439 114.244 115.700 -0.029 0.000 2.371 321 S HA -0.185 4.285 4.470 -0.000 0.000 0.224 321 S C 1.884 176.456 174.600 -0.047 0.000 1.029 321 S CA 0.812 58.967 58.200 -0.074 0.000 0.978 321 S CB -0.151 62.950 63.200 -0.165 0.000 0.833 321 S HN 0.435 nan 8.310 nan 0.000 0.466 322 Q N 0.060 119.843 119.800 -0.027 0.000 2.077 322 Q HA -0.194 4.146 4.340 -0.000 0.000 0.206 322 Q C 2.467 178.647 176.000 0.299 0.000 0.989 322 Q CA 1.814 57.700 55.803 0.139 0.000 0.853 322 Q CB -0.465 28.408 28.738 0.225 0.000 0.907 322 Q HN 0.568 nan 8.270 nan 0.000 0.418 323 C N 0.151 119.583 119.300 0.220 0.000 2.429 323 C HA -0.103 4.357 4.460 -0.000 0.000 0.277 323 C C 2.517 177.607 174.990 0.166 0.000 1.262 323 C CA 0.464 59.612 59.018 0.217 0.000 1.733 323 C CB -0.976 26.845 27.740 0.135 0.000 2.010 323 C HN 0.477 nan 8.230 nan 0.000 0.483 324 L N -0.447 120.833 121.223 0.095 0.000 2.217 324 L HA -0.084 4.256 4.340 -0.000 0.000 0.211 324 L C 2.365 179.244 176.870 0.014 0.000 1.107 324 L CA 1.250 56.114 54.840 0.040 0.000 0.783 324 L CB -0.629 41.431 42.059 0.001 0.000 0.919 324 L HN 0.338 nan 8.230 nan 0.000 0.442 325 F N -0.039 119.819 119.950 -0.154 0.000 2.098 325 F HA -0.173 4.354 4.527 -0.000 0.000 0.294 325 F C 2.047 177.655 175.800 -0.318 0.000 1.107 325 F CA 1.296 59.112 58.000 -0.306 0.000 1.234 325 F CB -0.388 38.351 39.000 -0.436 0.000 1.002 325 F HN -0.057 nan 8.300 nan 0.000 0.472 326 W N 0.448 121.812 121.300 0.105 0.000 2.374 326 W HA -0.100 4.560 4.660 -0.000 0.000 0.288 326 W C 2.552 179.017 176.519 -0.090 0.000 1.218 326 W CA 1.057 58.390 57.345 -0.021 0.000 1.245 326 W CB -0.746 28.770 29.460 0.094 0.000 1.126 326 W HN 0.122 nan 8.180 nan 0.000 0.545 327 A N -0.012 122.874 122.820 0.109 0.000 1.972 327 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 327 A C 1.879 179.431 177.584 -0.054 0.000 1.169 327 A CA 1.470 53.527 52.037 0.033 0.000 0.635 327 A CB -0.760 18.260 19.000 0.033 0.000 0.810 327 A HN 0.302 nan 8.150 nan 0.000 0.446 328 L N -0.269 120.851 121.223 -0.172 0.000 2.044 328 L HA -0.074 4.266 4.340 -0.000 0.000 0.205 328 L C 2.411 179.128 176.870 -0.255 0.000 1.075 328 L CA 1.732 56.424 54.840 -0.246 0.000 0.747 328 L CB -0.442 41.391 42.059 -0.377 0.000 0.903 328 L HN 0.148 nan 8.230 nan 0.000 0.435 329 V N 0.260 119.953 119.914 -0.369 0.000 2.282 329 V HA -0.349 3.771 4.120 -0.000 0.000 0.249 329 V C 2.760 178.812 176.094 -0.070 0.000 1.057 329 V CA 1.883 64.031 62.300 -0.253 0.000 1.032 329 V CB -1.488 30.215 31.823 -0.200 0.000 0.645 329 V HN 0.607 nan 8.190 nan 0.000 0.447 330 A N -0.363 122.455 122.820 -0.004 0.000 1.968 330 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 330 A C 2.012 179.610 177.584 0.023 0.000 1.169 330 A CA 1.848 53.902 52.037 0.029 0.000 0.638 330 A CB -0.643 18.388 19.000 0.052 0.000 0.812 330 A HN 0.577 nan 8.150 nan 0.000 0.446 331 D N -0.180 120.224 120.400 0.006 0.000 2.123 331 D HA -0.125 4.515 4.640 -0.000 0.000 0.196 331 D C 1.778 178.083 176.300 0.008 0.000 0.992 331 D CA 1.178 55.191 54.000 0.021 0.000 0.833 331 D CB -0.148 40.664 40.800 0.019 0.000 0.954 331 D HN 0.421 nan 8.370 nan 0.000 0.455 332 L N -0.127 121.067 121.223 -0.049 0.000 2.093 332 L HA -0.074 4.266 4.340 -0.000 0.000 0.208 332 L C 2.507 179.367 176.870 -0.017 0.000 1.085 332 L CA 0.427 55.201 54.840 -0.110 0.000 0.755 332 L CB -0.271 41.620 42.059 -0.281 0.000 0.904 332 L HN 0.177 nan 8.230 nan 0.000 0.435 333 L N -0.677 120.559 121.223 0.022 0.000 2.046 333 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 333 L C 2.587 179.547 176.870 0.150 0.000 1.077 333 L CA 1.650 56.539 54.840 0.083 0.000 0.747 333 L CB -0.362 41.731 42.059 0.056 0.000 0.896 333 L HN 0.321 nan 8.230 nan 0.000 0.432 334 T N 0.123 114.770 114.554 0.156 0.000 2.684 334 T HA -0.224 4.126 4.350 -0.000 0.000 0.267 334 T C 1.870 176.722 174.700 0.252 0.000 1.036 334 T CA 1.439 63.711 62.100 0.287 0.000 1.148 334 T CB -0.336 68.669 68.868 0.228 0.000 0.863 334 T HN 0.223 nan 8.240 nan 0.000 0.436 335 L N 1.270 122.565 121.223 0.120 0.000 2.083 335 L HA -0.123 4.216 4.340 -0.000 0.000 0.209 335 L C 3.023 179.940 176.870 0.079 0.000 1.083 335 L CA 1.550 56.421 54.840 0.052 0.000 0.752 335 L CB -1.183 40.875 42.059 -0.002 0.000 0.899 335 L HN 0.442 nan 8.230 nan 0.000 0.433 336 T N -3.302 111.343 114.554 0.152 0.000 2.833 336 T HA -0.258 4.091 4.350 -0.000 0.000 0.269 336 T C 1.392 176.210 174.700 0.197 0.000 1.054 336 T CA 0.984 63.194 62.100 0.184 0.000 1.135 336 T CB -0.632 68.392 68.868 0.260 0.000 0.869 336 T HN 0.522 nan 8.240 nan 0.000 0.466 337 W N 2.195 123.501 121.300 0.009 0.000 2.355 337 W HA 0.023 4.683 4.660 -0.000 0.000 0.309 337 W C 1.666 178.117 176.519 -0.113 0.000 1.206 337 W CA 0.398 57.719 57.345 -0.040 0.000 1.284 337 W CB -0.498 28.939 29.460 -0.038 0.000 1.145 337 W HN 0.065 nan 8.180 nan 0.000 0.502 338 I N 1.304 121.677 120.570 -0.328 0.000 2.252 338 I HA -0.110 4.060 4.170 -0.000 0.000 0.245 338 I C 2.642 178.584 176.117 -0.291 0.000 1.102 338 I CA 1.666 62.641 61.300 -0.541 0.000 1.385 338 I CB -2.100 35.670 38.000 -0.384 0.000 1.064 338 I HN 0.219 nan 8.210 nan 0.000 0.414 339 G N 0.966 109.693 108.800 -0.121 0.000 2.547 339 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.221 339 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.221 339 G C 1.523 176.435 174.900 0.020 0.000 1.140 339 G CA 1.057 46.160 45.100 0.004 0.000 0.760 339 G HN 0.521 nan 8.290 nan 0.000 0.583 340 G N -1.240 107.535 108.800 -0.042 0.000 3.314 340 G HA2 0.425 4.385 3.960 -0.000 0.000 0.238 340 G HA3 0.425 4.385 3.960 -0.000 0.000 0.238 340 G C 0.333 175.222 174.900 -0.020 0.000 1.184 340 G CA -0.106 44.990 45.100 -0.006 0.000 0.806 340 G HN 0.315 nan 8.290 nan 0.000 0.536 341 Q N 0.216 119.940 119.800 -0.126 0.000 2.451 341 Q HA 0.377 4.717 4.340 -0.000 0.000 0.281 341 Q C -2.676 173.269 176.000 -0.093 0.000 1.099 341 Q CA -1.851 53.834 55.803 -0.197 0.000 0.806 341 Q CB 2.674 30.927 28.738 -0.809 0.000 1.419 341 Q HN 0.026 nan 8.270 nan 0.000 0.427 342 P HA 0.046 nan 4.420 nan 0.000 0.272 342 P C 0.154 177.468 177.300 0.023 0.000 1.223 342 P CA -0.284 62.778 63.100 -0.064 0.000 0.784 342 P CB 0.430 32.069 31.700 -0.101 0.000 0.923 343 V N -0.931 118.970 119.914 -0.020 0.000 2.070 343 V HA 0.256 4.376 4.120 -0.000 0.000 0.239 343 V C 0.289 176.386 176.094 0.005 0.000 1.472 343 V CA 0.370 62.661 62.300 -0.014 0.000 1.453 343 V CB -1.675 30.120 31.823 -0.046 0.000 1.503 343 V HN 0.459 nan 8.190 nan 0.000 0.501 344 E N 0.496 120.721 120.200 0.042 0.000 2.446 344 E HA 0.300 4.650 4.350 -0.000 0.000 0.269 344 E C 0.612 177.198 176.600 -0.025 0.000 0.977 344 E CA -0.659 55.755 56.400 0.023 0.000 0.854 344 E CB 1.281 30.996 29.700 0.025 0.000 1.545 344 E HN 0.549 nan 8.360 nan 0.000 0.448 345 H N 1.847 120.840 119.070 -0.129 0.000 2.257 345 H HA -0.090 4.466 4.556 -0.000 0.000 0.292 345 H C -0.994 174.246 175.328 -0.146 0.000 1.075 345 H CA 2.767 58.740 56.048 -0.126 0.000 1.212 345 H CB -0.725 28.972 29.762 -0.109 0.000 1.354 345 H HN 0.278 nan 8.280 nan 0.000 0.497 346 P HA -0.110 nan 4.420 nan 0.000 0.220 346 P C 1.246 178.381 177.300 -0.275 0.000 1.152 346 P CA 1.175 63.905 63.100 -0.616 0.000 0.812 346 P CB -0.432 30.985 31.700 -0.472 0.000 0.792 347 Y N 0.058 120.216 120.300 -0.237 0.000 2.293 347 Y HA -0.067 4.483 4.550 -0.000 0.000 0.291 347 Y C 2.586 178.354 175.900 -0.220 0.000 1.137 347 Y CA -0.029 57.901 58.100 -0.283 0.000 1.202 347 Y CB -1.674 36.601 38.460 -0.308 0.000 0.990 347 Y HN -0.116 nan 8.280 nan 0.000 0.537 348 I N -0.235 120.321 120.570 -0.023 0.000 2.113 348 I HA -0.325 3.845 4.170 -0.000 0.000 0.238 348 I C 2.504 178.592 176.117 -0.049 0.000 1.070 348 I CA 2.208 63.481 61.300 -0.045 0.000 1.332 348 I CB -0.808 37.169 38.000 -0.038 0.000 1.044 348 I HN 0.273 nan 8.210 nan 0.000 0.402 349 T N -0.109 114.406 114.554 -0.064 0.000 2.821 349 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 349 T C 1.841 176.528 174.700 -0.022 0.000 1.046 349 T CA 1.233 63.307 62.100 -0.043 0.000 1.139 349 T CB -0.773 68.063 68.868 -0.053 0.000 0.871 349 T HN 0.483 nan 8.240 nan 0.000 0.454 350 I N 1.205 121.762 120.570 -0.023 0.000 2.439 350 I HA 0.302 4.472 4.170 -0.000 0.000 0.251 350 I C 2.499 178.620 176.117 0.007 0.000 1.139 350 I CA 1.277 62.587 61.300 0.017 0.000 1.438 350 I CB -0.988 37.055 38.000 0.071 0.000 1.085 350 I HN 0.186 nan 8.210 nan 0.000 0.427 351 G N 0.220 108.999 108.800 -0.036 0.000 2.418 351 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 351 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 351 G C 1.584 176.470 174.900 -0.023 0.000 1.158 351 G CA 0.914 45.981 45.100 -0.054 0.000 0.771 351 G HN 0.581 nan 8.290 nan 0.000 0.545 352 Q N -0.336 119.457 119.800 -0.012 0.000 2.084 352 Q HA 0.031 4.371 4.340 -0.000 0.000 0.202 352 Q C 2.654 178.679 176.000 0.042 0.000 0.978 352 Q CA 0.953 56.765 55.803 0.014 0.000 0.844 352 Q CB -0.240 28.502 28.738 0.006 0.000 0.898 352 Q HN 0.438 nan 8.270 nan 0.000 0.426 353 L N -0.059 121.186 121.223 0.037 0.000 2.056 353 L HA -0.140 4.200 4.340 -0.000 0.000 0.207 353 L C 2.476 179.385 176.870 0.065 0.000 1.078 353 L CA 0.857 55.728 54.840 0.052 0.000 0.749 353 L CB -0.498 41.589 42.059 0.047 0.000 0.901 353 L HN 0.211 nan 8.230 nan 0.000 0.433 354 A N -0.708 122.147 122.820 0.057 0.000 1.933 354 A HA -0.177 4.143 4.320 -0.000 0.000 0.218 354 A C 2.493 180.112 177.584 0.059 0.000 1.175 354 A CA 2.004 54.076 52.037 0.058 0.000 0.628 354 A CB -0.531 18.500 19.000 0.051 0.000 0.814 354 A HN 0.376 nan 8.150 nan 0.000 0.444 355 S N -0.368 115.367 115.700 0.059 0.000 2.356 355 S HA -0.127 4.343 4.470 -0.000 0.000 0.223 355 S C 1.906 176.662 174.600 0.260 0.000 1.032 355 S CA 1.374 59.640 58.200 0.109 0.000 1.005 355 S CB -0.526 62.745 63.200 0.118 0.000 0.867 355 S HN 0.339 nan 8.310 nan 0.000 0.449 356 V N 1.792 121.836 119.914 0.217 0.000 2.287 356 V HA -0.176 3.944 4.120 -0.000 0.000 0.248 356 V C 2.261 178.475 176.094 0.200 0.000 1.053 356 V CA 1.704 64.142 62.300 0.230 0.000 1.027 356 V CB -0.607 31.298 31.823 0.137 0.000 0.646 356 V HN 0.344 nan 8.190 nan 0.000 0.447 357 L N -1.155 120.144 121.223 0.127 0.000 2.083 357 L HA -0.195 4.145 4.340 -0.000 0.000 0.209 357 L C 2.307 179.205 176.870 0.047 0.000 1.083 357 L CA 1.928 56.815 54.840 0.079 0.000 0.752 357 L CB -0.653 41.442 42.059 0.059 0.000 0.899 357 L HN 0.469 nan 8.230 nan 0.000 0.433 358 Y N -0.484 119.744 120.300 -0.121 0.000 2.081 358 Y HA -0.353 4.197 4.550 -0.000 0.000 0.280 358 Y C 2.042 177.765 175.900 -0.295 0.000 1.163 358 Y CA 2.234 60.161 58.100 -0.289 0.000 1.135 358 Y CB -0.514 37.660 38.460 -0.477 0.000 0.970 358 Y HN 0.190 nan 8.280 nan 0.000 0.498 359 F N -1.242 118.747 119.950 0.064 0.000 2.367 359 F HA -0.078 4.449 4.527 -0.000 0.000 0.298 359 F C 2.053 177.829 175.800 -0.039 0.000 1.094 359 F CA 0.674 58.667 58.000 -0.012 0.000 1.409 359 F CB -0.749 38.338 39.000 0.145 0.000 1.064 359 F HN 0.112 nan 8.300 nan 0.000 0.528 360 L N -0.702 120.603 121.223 0.137 0.000 2.072 360 L HA -0.138 4.202 4.340 -0.000 0.000 0.205 360 L C 2.166 179.029 176.870 -0.011 0.000 1.079 360 L CA 1.159 56.038 54.840 0.065 0.000 0.752 360 L CB -0.617 41.483 42.059 0.067 0.000 0.906 360 L HN 0.007 nan 8.230 nan 0.000 0.436 361 L N -0.716 120.466 121.223 -0.068 0.000 2.017 361 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 361 L C 2.335 179.117 176.870 -0.147 0.000 1.073 361 L CA 1.901 56.673 54.840 -0.112 0.000 0.745 361 L CB -0.821 41.147 42.059 -0.153 0.000 0.894 361 L HN 0.224 nan 8.230 nan 0.000 0.432 362 I N -1.807 118.633 120.570 -0.216 0.000 2.206 362 I HA -0.248 3.921 4.170 -0.000 0.000 0.239 362 I C 2.160 178.201 176.117 -0.126 0.000 1.078 362 I CA 0.596 61.757 61.300 -0.231 0.000 1.367 362 I CB -0.263 37.508 38.000 -0.382 0.000 1.078 362 I HN 0.112 nan 8.210 nan 0.000 0.413 363 L N -0.396 120.795 121.223 -0.053 0.000 2.291 363 L HA -0.055 4.285 4.340 -0.000 0.000 0.214 363 L C 1.736 178.605 176.870 -0.002 0.000 1.120 363 L CA 1.434 56.279 54.840 0.007 0.000 0.799 363 L CB 0.025 42.143 42.059 0.099 0.000 0.925 363 L HN 0.062 nan 8.230 nan 0.000 0.446 364 V N -3.269 116.638 119.914 -0.012 0.000 3.102 364 V HA 0.055 4.175 4.120 -0.000 0.000 0.225 364 V C 1.617 177.696 176.094 -0.025 0.000 1.301 364 V CA 0.035 62.331 62.300 -0.008 0.000 1.308 364 V CB 0.047 31.877 31.823 0.011 0.000 1.129 364 V HN 0.028 nan 8.190 nan 0.000 0.502 365 L N -0.188 121.016 121.223 -0.033 0.000 2.068 365 L HA 0.105 4.445 4.340 -0.000 0.000 0.204 365 L C 2.306 179.147 176.870 -0.048 0.000 1.076 365 L CA 2.086 56.906 54.840 -0.033 0.000 0.753 365 L CB -0.691 41.352 42.059 -0.026 0.000 0.910 365 L HN 0.241 nan 8.230 nan 0.000 0.439 366 M N -0.133 119.425 119.600 -0.070 0.000 2.086 366 M HA -0.126 4.354 4.480 -0.000 0.000 0.261 366 M C -0.499 175.739 176.300 -0.103 0.000 1.067 366 M CA 1.954 57.200 55.300 -0.090 0.000 1.116 366 M CB -1.414 31.121 32.600 -0.109 0.000 1.348 366 M HN 0.108 nan 8.290 nan 0.000 0.407 367 P HA -0.071 nan 4.420 nan 0.000 0.225 367 P C 0.927 178.186 177.300 -0.068 0.000 1.148 367 P CA 1.319 64.363 63.100 -0.093 0.000 0.779 367 P CB -0.282 31.373 31.700 -0.074 0.000 0.780 368 T N -0.261 114.262 114.554 -0.051 0.000 2.896 368 T HA 0.069 4.419 4.350 -0.000 0.000 0.263 368 T C 2.066 176.745 174.700 -0.034 0.000 1.050 368 T CA 1.196 63.275 62.100 -0.034 0.000 1.140 368 T CB -0.571 68.284 68.868 -0.021 0.000 0.877 368 T HN 0.048 nan 8.240 nan 0.000 0.457 369 A N 1.631 124.426 122.820 -0.043 0.000 1.902 369 A HA 0.105 4.425 4.320 -0.000 0.000 0.217 369 A C 2.614 180.169 177.584 -0.048 0.000 1.181 369 A CA 1.840 53.854 52.037 -0.039 0.000 0.623 369 A CB -1.398 17.576 19.000 -0.043 0.000 0.818 369 A HN 0.495 nan 8.150 nan 0.000 0.443 370 G N -1.231 107.518 108.800 -0.084 0.000 2.442 370 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.219 370 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.219 370 G C 1.542 176.407 174.900 -0.059 0.000 1.141 370 G CA 1.689 46.725 45.100 -0.106 0.000 0.763 370 G HN 0.452 nan 8.290 nan 0.000 0.554 371 T N 1.125 115.651 114.554 -0.046 0.000 2.770 371 T HA 0.033 4.383 4.350 -0.000 0.000 0.263 371 T C 2.407 177.110 174.700 0.006 0.000 1.039 371 T CA 0.748 62.836 62.100 -0.019 0.000 1.142 371 T CB -0.105 68.750 68.868 -0.021 0.000 0.868 371 T HN 0.238 nan 8.240 nan 0.000 0.435 372 I N 1.201 121.772 120.570 0.002 0.000 2.163 372 I HA -0.189 3.981 4.170 -0.000 0.000 0.243 372 I C 2.605 178.740 176.117 0.029 0.000 1.085 372 I CA 1.470 62.778 61.300 0.013 0.000 1.347 372 I CB -0.407 37.598 38.000 0.007 0.000 1.044 372 I HN 0.315 nan 8.210 nan 0.000 0.408 373 E N 0.711 120.928 120.200 0.029 0.000 2.118 373 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 373 E C 1.888 178.554 176.600 0.110 0.000 0.992 373 E CA 1.182 57.615 56.400 0.055 0.000 0.804 373 E CB -0.155 29.571 29.700 0.043 0.000 0.741 373 E HN 0.474 nan 8.360 nan 0.000 0.458 374 N N 0.941 119.710 118.700 0.115 0.000 2.084 374 N HA -0.150 4.590 4.740 -0.000 0.000 0.190 374 N C 1.628 177.245 175.510 0.177 0.000 1.030 374 N CA 1.087 54.252 53.050 0.193 0.000 0.849 374 N CB -0.196 38.355 38.487 0.106 0.000 1.012 374 N HN 0.009 nan 8.380 nan 0.000 0.423 375 K N 0.690 121.149 120.400 0.098 0.000 2.057 375 K HA 0.076 4.396 4.320 -0.000 0.000 0.207 375 K C 2.030 178.662 176.600 0.053 0.000 1.049 375 K CA 0.567 56.896 56.287 0.070 0.000 0.931 375 K CB -0.196 32.329 32.500 0.042 0.000 0.714 375 K HN 0.085 nan 8.250 nan 0.000 0.440 376 L N 0.168 121.419 121.223 0.047 0.000 2.083 376 L HA -0.156 4.184 4.340 -0.000 0.000 0.209 376 L C 1.696 178.565 176.870 -0.002 0.000 1.083 376 L CA 0.987 55.841 54.840 0.022 0.000 0.752 376 L CB -0.200 41.873 42.059 0.023 0.000 0.899 376 L HN 0.188 nan 8.230 nan 0.000 0.433 377 L N -0.338 120.892 121.223 0.012 0.000 2.645 377 L HA -0.008 4.332 4.340 -0.000 0.000 0.235 377 L C 0.531 177.317 176.870 -0.140 0.000 1.150 377 L CA 0.132 54.914 54.840 -0.096 0.000 0.911 377 L CB -0.276 41.696 42.059 -0.144 0.000 1.077 377 L HN 0.227 nan 8.230 nan 0.000 0.438 378 K N -1.078 119.311 120.400 -0.018 0.000 3.096 378 K HA -0.223 4.097 4.320 -0.000 0.000 0.266 378 K C -0.362 176.306 176.600 0.115 0.000 1.043 378 K CA 0.476 56.770 56.287 0.012 0.000 0.758 378 K CB -0.980 31.495 32.500 -0.043 0.000 1.260 378 K HN 0.273 nan 8.250 nan 0.000 0.481 379 W N 0.000 121.295 121.300 -0.008 0.000 2.388 379 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 379 W CA 0.000 57.341 57.345 -0.006 0.000 1.226 379 W CB 0.000 29.457 29.460 -0.006 0.000 1.126 379 W HN 0.000 nan 8.180 nan 0.000 0.535