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 1fyt_1_E DATA FIRST_RESID 3 DATA SEQUENCE KVTQSSRYLV KRTGEKVFLE cVQDMDHENM FWYRQDPGLG LRLIYFSYDV DATA SEQUENCE KMKEKGDIPE GXYSVSREKK ERFSLILESA STNQTSMYLc ASSSTGLPXX DATA SEQUENCE XYGYTFGSGT RLTVVEDLNK VFPPEVAVFE PSEAEISHTQ KATLVcLATG DATA SEQUENCE FFPDHVELSW WVNGKEVHSG VSTDPQPLKE QPALNDSRYS LSSRLRVSAT DATA SEQUENCE FWQNPRNHFR cQVQFYGLSE NDEWTQDRAK PVTQIVSAEA WGRA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.575 176.600 -0.042 0.000 0.988 3 K CA 0.000 56.269 56.287 -0.030 0.000 0.838 3 K CB 0.000 32.490 32.500 -0.016 0.000 1.064 4 V N 3.059 122.959 119.914 -0.024 0.000 2.334 4 V HA 0.313 4.433 4.120 -0.000 0.000 0.281 4 V C 0.181 176.271 176.094 -0.008 0.000 1.016 4 V CA -0.491 61.792 62.300 -0.029 0.000 0.832 4 V CB 1.302 33.104 31.823 -0.036 0.000 0.999 4 V HN 0.796 nan 8.190 nan 0.000 0.439 5 T N 4.286 118.839 114.554 -0.001 0.000 2.829 5 T HA 0.518 4.868 4.350 -0.000 0.000 0.282 5 T C -0.485 174.238 174.700 0.039 0.000 0.990 5 T CA -0.530 61.581 62.100 0.018 0.000 1.028 5 T CB 1.242 70.122 68.868 0.019 0.000 0.951 5 T HN 0.669 nan 8.240 nan 0.000 0.460 6 Q N 3.179 123.013 119.800 0.055 0.000 2.347 6 Q HA 0.304 4.643 4.340 -0.000 0.000 0.262 6 Q C 1.505 177.555 176.000 0.084 0.000 0.980 6 Q CA -0.709 55.157 55.803 0.104 0.000 0.867 6 Q CB 1.819 30.638 28.738 0.134 0.000 1.242 6 Q HN 1.039 nan 8.270 nan 0.000 0.453 7 S N 1.967 117.723 115.700 0.094 0.000 2.422 7 S HA -0.246 4.223 4.470 -0.000 0.000 0.248 7 S C 0.975 175.607 174.600 0.053 0.000 1.069 7 S CA 1.646 59.887 58.200 0.068 0.000 1.214 7 S CB -0.473 62.770 63.200 0.071 0.000 1.122 7 S HN 0.641 nan 8.310 nan 0.000 0.432 8 S N 0.095 115.825 115.700 0.050 0.000 2.578 8 S HA 0.667 5.137 4.470 -0.000 0.000 0.301 8 S C 0.307 174.891 174.600 -0.027 0.000 1.091 8 S CA -1.134 57.083 58.200 0.028 0.000 1.032 8 S CB 2.049 65.271 63.200 0.037 0.000 1.064 8 S HN 0.438 nan 8.310 nan 0.000 0.508 9 R N -0.500 119.952 120.500 -0.081 0.000 2.237 9 R HA 0.275 4.615 4.340 -0.000 0.000 0.195 9 R C -0.729 175.192 176.300 -0.631 0.000 0.956 9 R CA 0.580 56.502 56.100 -0.297 0.000 1.029 9 R CB 0.192 30.339 30.300 -0.255 0.000 0.972 9 R HN 0.664 nan 8.270 nan 0.000 0.493 10 Y N -0.231 119.916 120.300 -0.256 0.000 2.534 10 Y HA 0.519 5.069 4.550 -0.000 0.000 0.345 10 Y C -0.733 175.117 175.900 -0.084 0.000 1.031 10 Y CA -0.879 57.047 58.100 -0.290 0.000 1.022 10 Y CB 2.111 40.299 38.460 -0.455 0.000 1.292 10 Y HN -0.229 nan 8.280 nan 0.000 0.459 11 L N 3.002 124.309 121.223 0.139 0.000 2.526 11 L HA 0.640 4.980 4.340 -0.000 0.000 0.263 11 L C -1.570 175.442 176.870 0.237 0.000 0.943 11 L CA -1.008 53.925 54.840 0.156 0.000 0.859 11 L CB 2.425 44.532 42.059 0.079 0.000 1.313 11 L HN 0.346 nan 8.230 nan 0.000 0.406 12 V N 3.587 123.600 119.914 0.166 0.000 2.409 12 V HA 0.570 4.690 4.120 -0.000 0.000 0.291 12 V C -0.330 175.819 176.094 0.090 0.000 1.020 12 V CA -0.696 61.673 62.300 0.115 0.000 0.848 12 V CB 1.778 33.628 31.823 0.044 0.000 0.990 12 V HN 0.569 nan 8.190 nan 0.000 0.430 13 K N 3.398 123.850 120.400 0.085 0.000 2.443 13 K HA 0.581 4.901 4.320 -0.000 0.000 0.251 13 K C -0.564 176.080 176.600 0.073 0.000 0.972 13 K CA -0.921 55.407 56.287 0.069 0.000 0.833 13 K CB 3.130 35.656 32.500 0.043 0.000 1.317 13 K HN 0.731 nan 8.250 nan 0.000 0.441 14 R N 0.265 120.804 120.500 0.065 0.000 2.500 14 R HA 0.317 4.657 4.340 -0.000 0.000 0.277 14 R C -0.425 175.900 176.300 0.041 0.000 1.026 14 R CA -0.224 55.916 56.100 0.065 0.000 1.058 14 R CB 0.818 31.158 30.300 0.067 0.000 1.078 14 R HN 0.469 nan 8.270 nan 0.000 0.509 15 T N 1.594 116.173 114.554 0.041 0.000 2.906 15 T HA 0.166 4.516 4.350 -0.000 0.000 0.320 15 T C 1.097 175.800 174.700 0.005 0.000 1.088 15 T CA 1.362 63.475 62.100 0.021 0.000 1.120 15 T CB 0.560 69.444 68.868 0.027 0.000 1.000 15 T HN 0.889 nan 8.240 nan 0.000 0.550 16 G N 1.399 110.191 108.800 -0.014 0.000 2.196 16 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.268 16 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.268 16 G C 0.087 174.971 174.900 -0.027 0.000 0.975 16 G CA 0.732 45.819 45.100 -0.022 0.000 0.648 16 G HN 0.720 nan 8.290 nan 0.000 0.538 17 E N 0.117 120.302 120.200 -0.024 0.000 2.314 17 E HA 0.615 4.965 4.350 -0.000 0.000 0.262 17 E C 0.348 176.913 176.600 -0.059 0.000 1.093 17 E CA -0.706 55.680 56.400 -0.022 0.000 0.908 17 E CB 0.486 30.186 29.700 -0.000 0.000 1.091 17 E HN 0.194 nan 8.360 nan 0.000 0.425 18 K N 2.120 122.488 120.400 -0.054 0.000 2.292 18 K HA 0.317 4.637 4.320 -0.000 0.000 0.270 18 K C -1.390 175.133 176.600 -0.128 0.000 1.062 18 K CA -0.529 55.686 56.287 -0.120 0.000 0.916 18 K CB 0.534 32.993 32.500 -0.069 0.000 1.166 18 K HN 0.268 nan 8.250 nan 0.000 0.458 19 V N 5.419 125.195 119.914 -0.231 0.000 2.472 19 V HA 0.413 4.533 4.120 -0.000 0.000 0.290 19 V C -0.558 175.314 176.094 -0.371 0.000 1.037 19 V CA -0.659 61.527 62.300 -0.190 0.000 0.908 19 V CB 1.025 32.749 31.823 -0.165 0.000 0.985 19 V HN 0.562 nan 8.190 nan 0.000 0.454 20 F N 4.534 124.397 119.950 -0.145 0.000 2.449 20 F HA 0.593 5.120 4.527 -0.000 0.000 0.342 20 F C -0.069 175.618 175.800 -0.187 0.000 1.127 20 F CA -0.426 57.473 58.000 -0.167 0.000 0.975 20 F CB 1.452 40.389 39.000 -0.105 0.000 1.146 20 F HN 0.168 nan 8.300 nan 0.000 0.444 21 L N 4.583 125.715 121.223 -0.152 0.000 2.313 21 L HA 0.491 4.831 4.340 -0.000 0.000 0.283 21 L C -0.350 176.524 176.870 0.007 0.000 1.013 21 L CA -0.795 53.930 54.840 -0.192 0.000 0.816 21 L CB 1.405 43.097 42.059 -0.612 0.000 1.236 21 L HN 0.467 nan 8.230 nan 0.000 0.419 22 E N 1.676 121.988 120.200 0.188 0.000 2.222 22 E HA 0.434 4.783 4.350 -0.000 0.000 0.272 22 E C -1.151 175.702 176.600 0.422 0.000 0.982 22 E CA -0.459 56.112 56.400 0.285 0.000 0.842 22 E CB 2.790 32.587 29.700 0.162 0.000 1.144 22 E HN 0.497 nan 8.360 nan 0.000 0.397 23 c N 1.976 120.788 118.600 0.354 0.000 2.599 23 c HA 0.513 5.083 4.570 -0.000 0.000 0.354 23 c C -1.156 173.008 174.090 0.123 0.000 1.092 23 c CA -0.337 56.098 56.329 0.177 0.000 1.280 23 c CB -0.014 42.470 42.510 -0.042 0.000 1.829 23 c HN 0.432 nan 8.230 nan 0.000 0.454 24 V N 6.651 126.606 119.914 0.069 0.000 2.540 24 V HA 0.684 4.804 4.120 -0.000 0.000 0.302 24 V C -0.540 175.558 176.094 0.006 0.000 1.035 24 V CA -0.245 62.083 62.300 0.047 0.000 0.873 24 V CB 1.949 33.798 31.823 0.043 0.000 0.992 24 V HN 0.914 nan 8.190 nan 0.000 0.428 25 Q N 1.667 121.459 119.800 -0.012 0.000 2.413 25 Q HA 0.647 4.987 4.340 -0.000 0.000 0.276 25 Q C -0.683 175.275 176.000 -0.070 0.000 1.099 25 Q CA -0.628 55.139 55.803 -0.060 0.000 0.814 25 Q CB 2.303 30.990 28.738 -0.086 0.000 1.379 25 Q HN 0.424 nan 8.270 nan 0.000 0.436 26 D N 1.025 121.364 120.400 -0.102 0.000 2.469 26 D HA 0.266 4.905 4.640 -0.000 0.000 0.213 26 D C 0.225 176.456 176.300 -0.114 0.000 1.135 26 D CA 0.269 54.220 54.000 -0.082 0.000 0.834 26 D CB 0.414 41.182 40.800 -0.054 0.000 1.009 26 D HN 0.722 nan 8.370 nan 0.000 0.507 27 M N -0.295 119.168 119.600 -0.229 0.000 2.563 27 M HA 0.124 4.603 4.480 -0.000 0.000 0.231 27 M C 0.070 176.291 176.300 -0.131 0.000 1.136 27 M CA 0.197 55.337 55.300 -0.266 0.000 1.026 27 M CB 0.081 32.315 32.600 -0.611 0.000 1.597 27 M HN -0.177 nan 8.290 nan 0.000 0.495 28 D N 0.729 121.086 120.400 -0.073 0.000 2.800 28 D HA -0.202 4.437 4.640 -0.000 0.000 0.232 28 D C -0.502 175.870 176.300 0.120 0.000 1.137 28 D CA 0.459 54.471 54.000 0.019 0.000 0.718 28 D CB -0.961 39.856 40.800 0.028 0.000 1.084 28 D HN 0.583 nan 8.370 nan 0.000 0.432 29 H N -0.226 118.832 119.070 -0.020 0.000 2.722 29 H HA 0.160 4.716 4.556 -0.001 0.000 0.328 29 H C 1.098 176.390 175.328 -0.060 0.000 1.067 29 H CA -0.517 55.511 56.048 -0.034 0.000 1.447 29 H CB 1.225 30.971 29.762 -0.025 0.000 1.469 29 H HN 0.179 nan 8.280 nan 0.000 0.544 30 E N 1.400 121.616 120.200 0.026 0.000 2.216 30 E HA -0.040 4.309 4.350 -0.000 0.000 0.192 30 E C -0.222 176.334 176.600 -0.074 0.000 0.988 30 E CA 0.543 56.924 56.400 -0.033 0.000 0.834 30 E CB 0.227 29.896 29.700 -0.052 0.000 0.772 30 E HN 0.476 nan 8.360 nan 0.000 0.479 31 N N 0.394 119.042 118.700 -0.086 0.000 2.400 31 N HA 0.419 5.159 4.740 -0.000 0.000 0.288 31 N C -0.715 174.589 175.510 -0.342 0.000 1.024 31 N CA -0.026 52.918 53.050 -0.177 0.000 0.894 31 N CB 1.408 39.878 38.487 -0.029 0.000 1.173 31 N HN -0.050 nan 8.380 nan 0.000 0.487 32 M N 1.670 120.837 119.600 -0.721 0.000 2.433 32 M HA 0.529 5.009 4.480 -0.000 0.000 0.290 32 M C -1.562 174.291 176.300 -0.746 0.000 1.173 32 M CA -0.612 54.347 55.300 -0.568 0.000 0.905 32 M CB 2.001 34.359 32.600 -0.403 0.000 1.692 32 M HN 0.323 nan 8.290 nan 0.000 0.462 33 F N -0.218 119.747 119.950 0.025 0.000 2.599 33 F HA 0.594 5.121 4.527 -0.000 0.000 0.311 33 F C -1.415 174.467 175.800 0.137 0.000 1.076 33 F CA -0.917 57.211 58.000 0.214 0.000 0.937 33 F CB 1.301 40.370 39.000 0.115 0.000 1.282 33 F HN 0.517 nan 8.300 nan 0.000 0.460 34 W N 1.690 123.261 121.300 0.451 0.000 2.538 34 W HA 0.651 5.311 4.660 0.000 0.000 0.322 34 W C -1.471 175.144 176.519 0.160 0.000 1.028 34 W CA -0.454 57.060 57.345 0.282 0.000 1.228 34 W CB 1.488 30.992 29.460 0.074 0.000 1.356 34 W HN 0.328 nan 8.180 nan 0.000 0.452 35 Y N 1.829 122.424 120.300 0.491 0.000 2.602 35 Y HA 0.621 5.171 4.550 -0.000 0.000 0.342 35 Y C 0.062 176.086 175.900 0.207 0.000 1.029 35 Y CA -1.713 56.561 58.100 0.291 0.000 1.080 35 Y CB 1.882 40.477 38.460 0.226 0.000 1.284 35 Y HN 0.325 nan 8.280 nan 0.000 0.485 36 R N 0.816 121.432 120.500 0.193 0.000 2.670 36 R HA 0.591 4.931 4.340 -0.000 0.000 0.289 36 R C -1.455 174.815 176.300 -0.050 0.000 0.965 36 R CA -1.083 54.942 56.100 -0.124 0.000 0.899 36 R CB 2.080 32.147 30.300 -0.389 0.000 1.173 36 R HN 0.701 nan 8.270 nan 0.000 0.456 37 Q N 2.335 122.069 119.800 -0.111 0.000 2.348 37 Q HA 0.263 4.602 4.340 -0.000 0.000 0.265 37 Q C -1.560 174.393 176.000 -0.079 0.000 0.998 37 Q CA -0.553 55.206 55.803 -0.073 0.000 0.831 37 Q CB 1.545 30.235 28.738 -0.080 0.000 1.251 37 Q HN 0.721 nan 8.270 nan 0.000 0.456 38 D N 5.085 125.458 120.400 -0.046 0.000 2.738 38 D HA 0.351 4.991 4.640 -0.000 0.000 0.237 38 D C -2.688 173.604 176.300 -0.014 0.000 1.123 38 D CA -1.510 52.473 54.000 -0.029 0.000 0.856 38 D CB 1.827 42.618 40.800 -0.015 0.000 1.552 38 D HN 0.297 nan 8.370 nan 0.000 0.480 39 P HA 0.112 nan 4.420 nan 0.000 0.260 39 P C 0.960 178.262 177.300 0.004 0.000 1.172 39 P CA 0.800 63.899 63.100 -0.001 0.000 0.760 39 P CB 0.471 32.176 31.700 0.009 0.000 0.773 40 G N 2.575 111.375 108.800 -0.000 0.000 2.184 40 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.264 40 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.264 40 G C 0.537 175.440 174.900 0.005 0.000 0.975 40 G CA 0.258 45.360 45.100 0.003 0.000 0.642 40 G HN 0.523 nan 8.290 nan 0.000 0.536 41 L N -0.195 121.030 121.223 0.004 0.000 2.920 41 L HA 0.462 4.801 4.340 -0.000 0.000 0.257 41 L C 1.938 178.813 176.870 0.009 0.000 1.150 41 L CA 0.295 55.141 54.840 0.011 0.000 0.959 41 L CB 0.123 42.192 42.059 0.017 0.000 1.321 41 L HN 0.885 nan 8.230 nan 0.000 0.555 42 G N 1.608 110.404 108.800 -0.007 0.000 2.578 42 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.275 42 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.275 42 G C -0.189 174.709 174.900 -0.003 0.000 1.271 42 G CA -0.271 44.818 45.100 -0.018 0.000 0.941 42 G HN 0.089 nan 8.290 nan 0.000 0.564 43 L N 0.690 121.916 121.223 0.005 0.000 2.275 43 L HA 0.578 4.918 4.340 -0.000 0.000 0.288 43 L C 0.806 177.806 176.870 0.217 0.000 1.046 43 L CA -0.423 54.460 54.840 0.073 0.000 0.805 43 L CB 1.249 43.273 42.059 -0.060 0.000 1.193 43 L HN 0.483 nan 8.230 nan 0.000 0.426 44 R N 2.910 123.564 120.500 0.256 0.000 2.437 44 R HA 0.436 4.776 4.340 -0.000 0.000 0.310 44 R C -0.923 175.485 176.300 0.180 0.000 0.955 44 R CA -1.074 55.151 56.100 0.208 0.000 0.851 44 R CB 2.353 32.711 30.300 0.098 0.000 1.161 44 R HN 0.339 nan 8.270 nan 0.000 0.446 45 L N 4.567 125.802 121.223 0.019 0.000 2.418 45 L HA 0.118 4.458 4.340 -0.000 0.000 0.274 45 L C 0.603 177.414 176.870 -0.097 0.000 1.135 45 L CA 0.709 55.368 54.840 -0.302 0.000 0.870 45 L CB 0.288 42.167 42.059 -0.299 0.000 1.154 45 L HN 0.738 nan 8.230 nan 0.000 0.462 46 I N 4.594 125.129 120.570 -0.059 0.000 2.364 46 I HA 0.023 4.193 4.170 -0.000 0.000 0.241 46 I C -0.204 175.930 176.117 0.027 0.000 1.082 46 I CA 0.429 61.699 61.300 -0.050 0.000 1.401 46 I CB 0.025 37.930 38.000 -0.159 0.000 1.126 46 I HN 0.462 nan 8.210 nan 0.000 0.429 47 Y N -0.879 119.501 120.300 0.132 0.000 2.638 47 Y HA 0.467 5.017 4.550 -0.000 0.000 0.335 47 Y C -0.985 175.201 175.900 0.477 0.000 1.155 47 Y CA -1.251 56.974 58.100 0.208 0.000 1.046 47 Y CB 2.277 40.815 38.460 0.130 0.000 1.303 47 Y HN 0.026 nan 8.280 nan 0.000 0.460 48 F N -0.935 119.259 119.950 0.408 0.000 2.713 48 F HA 0.789 5.316 4.527 -0.000 0.000 0.311 48 F C -1.249 174.403 175.800 -0.246 0.000 1.141 48 F CA -1.039 57.014 58.000 0.089 0.000 0.939 48 F CB 1.744 40.681 39.000 -0.105 0.000 1.325 48 F HN 0.276 nan 8.300 nan 0.000 0.453 49 S N 0.507 115.828 115.700 -0.632 0.000 2.571 49 S HA 0.467 4.936 4.470 -0.000 0.000 0.284 49 S C -1.050 173.327 174.600 -0.371 0.000 1.128 49 S CA -0.437 57.379 58.200 -0.640 0.000 0.970 49 S CB 0.874 63.502 63.200 -0.952 0.000 1.039 49 S HN 0.818 nan 8.310 nan 0.000 0.485 50 Y N 2.074 122.238 120.300 -0.227 0.000 2.458 50 Y HA 0.277 4.827 4.550 -0.000 0.000 0.256 50 Y C 0.686 176.501 175.900 -0.142 0.000 1.159 50 Y CA -0.531 57.481 58.100 -0.147 0.000 1.261 50 Y CB 0.742 39.190 38.460 -0.019 0.000 1.119 50 Y HN 0.644 nan 8.280 nan 0.000 0.524 51 D N -1.877 118.513 120.400 -0.018 0.000 2.738 51 D HA 0.138 4.777 4.640 -0.000 0.000 0.308 51 D C -1.285 174.973 176.300 -0.068 0.000 1.311 51 D CA -0.416 53.562 54.000 -0.037 0.000 0.799 51 D CB 1.417 42.216 40.800 -0.001 0.000 1.332 51 D HN -0.294 nan 8.370 nan 0.000 0.441 52 V N 2.175 122.064 119.914 -0.042 0.000 2.673 52 V HA 0.171 4.290 4.120 -0.000 0.000 0.303 52 V C 0.803 176.884 176.094 -0.022 0.000 1.046 52 V CA 0.369 62.651 62.300 -0.030 0.000 1.126 52 V CB 0.704 32.519 31.823 -0.013 0.000 0.934 52 V HN 0.775 nan 8.190 nan 0.000 0.487 53 K N 1.298 121.692 120.400 -0.011 0.000 3.349 53 K HA -0.210 4.110 4.320 -0.000 0.000 0.310 53 K C -0.010 176.580 176.600 -0.017 0.000 1.267 53 K CA 1.227 57.513 56.287 -0.002 0.000 0.920 53 K CB -0.953 31.547 32.500 -0.000 0.000 1.240 53 K HN 0.669 nan 8.250 nan 0.000 0.453 54 M N 1.156 120.728 119.600 -0.046 0.000 2.088 54 M HA 0.239 4.719 4.480 -0.000 0.000 0.346 54 M C -0.977 175.258 176.300 -0.107 0.000 1.111 54 M CA -0.499 54.757 55.300 -0.075 0.000 1.017 54 M CB 0.763 33.313 32.600 -0.082 0.000 1.568 54 M HN -0.136 nan 8.290 nan 0.000 0.445 55 K N 3.250 123.605 120.400 -0.075 0.000 2.292 55 K HA 0.468 4.788 4.320 -0.000 0.000 0.257 55 K C -1.126 175.397 176.600 -0.128 0.000 0.940 55 K CA -0.445 55.827 56.287 -0.025 0.000 0.811 55 K CB 1.603 34.135 32.500 0.053 0.000 1.120 55 K HN 0.404 nan 8.250 nan 0.000 0.428 56 E N 2.217 122.243 120.200 -0.289 0.000 2.265 56 E HA 0.184 4.534 4.350 -0.000 0.000 0.262 56 E C -1.018 175.247 176.600 -0.559 0.000 0.889 56 E CA -0.625 55.437 56.400 -0.563 0.000 0.789 56 E CB 1.564 30.549 29.700 -1.191 0.000 1.221 56 E HN 0.377 nan 8.360 nan 0.000 0.414 57 K N 1.239 121.382 120.400 -0.428 0.000 2.484 57 K HA 0.171 4.491 4.320 -0.000 0.000 0.280 57 K C 0.779 177.188 176.600 -0.319 0.000 1.013 57 K CA 0.238 56.121 56.287 -0.673 0.000 1.029 57 K CB 0.704 32.946 32.500 -0.430 0.000 0.902 57 K HN 0.543 nan 8.250 nan 0.000 0.481 58 G N 1.683 110.312 108.800 -0.284 0.000 2.582 58 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.232 58 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.232 58 G C 0.251 175.137 174.900 -0.024 0.000 1.458 58 G CA -0.317 44.810 45.100 0.044 0.000 1.062 58 G HN 0.579 nan 8.290 nan 0.000 0.566 59 D N -0.344 120.056 120.400 0.000 0.000 2.323 59 D HA -0.018 4.621 4.640 -0.000 0.000 0.209 59 D C 1.246 177.545 176.300 -0.003 0.000 0.973 59 D CA 0.784 54.786 54.000 0.004 0.000 0.874 59 D CB 0.273 41.088 40.800 0.024 0.000 0.930 59 D HN 0.410 nan 8.370 nan 0.000 0.521 60 I N -3.156 117.405 120.570 -0.015 0.000 2.948 60 I HA 0.308 4.478 4.170 -0.000 0.000 0.308 60 I C -2.510 173.631 176.117 0.041 0.000 1.478 60 I CA -1.803 59.513 61.300 0.025 0.000 0.843 60 I CB 1.943 39.979 38.000 0.060 0.000 2.100 60 I HN -0.376 nan 8.210 nan 0.000 0.625 61 P HA -0.061 nan 4.420 nan 0.000 0.217 61 P C 0.142 177.613 177.300 0.285 0.000 1.151 61 P CA 1.058 64.157 63.100 -0.002 0.000 0.828 61 P CB 0.107 31.659 31.700 -0.247 0.000 0.788 62 E N 0.535 120.847 120.200 0.187 0.000 2.900 62 E HA 0.273 4.623 4.350 -0.000 0.000 0.259 62 E C 1.232 177.922 176.600 0.150 0.000 0.918 62 E CA 1.547 58.038 56.400 0.152 0.000 0.960 62 E CB -1.024 28.732 29.700 0.093 0.000 0.908 62 E HN 0.358 nan 8.360 nan 0.000 0.511 66 S N 0.053 115.677 115.700 -0.126 0.000 2.651 66 S HA 0.946 5.416 4.470 -0.000 0.000 0.279 66 S C -2.104 172.145 174.600 -0.584 0.000 1.148 66 S CA -0.399 57.579 58.200 -0.369 0.000 0.837 66 S CB 1.916 64.977 63.200 -0.233 0.000 1.138 66 S HN 0.873 nan 8.310 nan 0.000 0.478 67 V N 0.929 120.478 119.914 -0.608 0.000 3.206 67 V HA 0.924 5.044 4.120 -0.000 0.000 0.305 67 V C -1.325 174.645 176.094 -0.207 0.000 1.257 67 V CA 0.035 62.034 62.300 -0.502 0.000 1.057 67 V CB 2.237 33.656 31.823 -0.674 0.000 1.075 67 V HN 1.143 nan 8.190 nan 0.000 0.443 68 S N 2.739 118.399 115.700 -0.067 0.000 2.543 68 S HA 0.709 5.179 4.470 -0.000 0.000 0.271 68 S C -1.145 173.611 174.600 0.260 0.000 1.148 68 S CA -0.644 57.608 58.200 0.087 0.000 0.914 68 S CB 1.640 64.883 63.200 0.072 0.000 1.096 68 S HN 0.915 nan 8.310 nan 0.000 0.471 69 R N 3.162 123.793 120.500 0.218 0.000 2.687 69 R HA 0.350 4.690 4.340 -0.000 0.000 0.264 69 R C 0.291 176.644 176.300 0.089 0.000 1.715 69 R CA -0.192 56.028 56.100 0.200 0.000 1.633 69 R CB 0.210 30.592 30.300 0.137 0.000 1.353 69 R HN 0.818 nan 8.270 nan 0.000 0.653 70 E N 0.945 121.192 120.200 0.078 0.000 2.112 70 E HA -0.004 4.345 4.350 -0.000 0.000 0.190 70 E C -0.049 176.571 176.600 0.033 0.000 0.979 70 E CA 0.847 57.274 56.400 0.044 0.000 0.814 70 E CB 0.403 30.125 29.700 0.037 0.000 0.762 70 E HN 0.253 nan 8.360 nan 0.000 0.460 71 K N 0.573 120.997 120.400 0.041 0.000 2.221 71 K HA 0.221 4.541 4.320 -0.000 0.000 0.243 71 K C 0.476 177.092 176.600 0.026 0.000 0.968 71 K CA -0.389 55.914 56.287 0.028 0.000 0.846 71 K CB 1.848 34.364 32.500 0.027 0.000 1.141 71 K HN -0.174 nan 8.250 nan 0.000 0.434 72 K N 1.754 122.159 120.400 0.010 0.000 2.148 72 K HA -0.167 4.153 4.320 -0.000 0.000 0.204 72 K C 1.410 178.012 176.600 0.003 0.000 1.050 72 K CA 1.806 58.092 56.287 -0.003 0.000 0.942 72 K CB 0.275 32.772 32.500 -0.005 0.000 0.724 72 K HN 0.635 nan 8.250 nan 0.000 0.446 73 E N -0.022 120.186 120.200 0.014 0.000 2.285 73 E HA -0.128 4.222 4.350 -0.000 0.000 0.194 73 E C 0.703 177.331 176.600 0.046 0.000 0.997 73 E CA 0.361 56.771 56.400 0.016 0.000 0.845 73 E CB 0.068 29.774 29.700 0.010 0.000 0.782 73 E HN 0.012 nan 8.360 nan 0.000 0.491 74 R N 0.321 120.867 120.500 0.077 0.000 2.437 74 R HA 0.317 4.657 4.340 -0.000 0.000 0.310 74 R C -1.824 174.632 176.300 0.260 0.000 0.955 74 R CA -0.720 55.463 56.100 0.139 0.000 0.851 74 R CB 0.954 31.320 30.300 0.109 0.000 1.161 74 R HN 0.051 nan 8.270 nan 0.000 0.446 75 F N 3.376 123.386 119.950 0.100 0.000 2.500 75 F HA 0.405 4.932 4.527 -0.000 0.000 0.349 75 F C -1.116 174.917 175.800 0.389 0.000 1.127 75 F CA -0.852 57.248 58.000 0.168 0.000 0.998 75 F CB 1.598 40.645 39.000 0.078 0.000 1.237 75 F HN 0.365 nan 8.300 nan 0.000 0.439 76 S N 6.396 122.217 115.700 0.202 0.000 2.480 76 S HA 0.578 5.048 4.470 -0.000 0.000 0.286 76 S C -0.789 173.660 174.600 -0.252 0.000 1.180 76 S CA -0.605 57.652 58.200 0.095 0.000 1.075 76 S CB 1.722 65.015 63.200 0.155 0.000 0.996 76 S HN 0.602 nan 8.310 nan 0.000 0.487 77 L N 4.058 124.961 121.223 -0.534 0.000 2.289 77 L HA 0.646 4.986 4.340 -0.000 0.000 0.285 77 L C -1.120 175.374 176.870 -0.627 0.000 1.049 77 L CA -0.222 54.070 54.840 -0.913 0.000 0.804 77 L CB 0.482 41.470 42.059 -1.785 0.000 1.195 77 L HN 0.631 nan 8.230 nan 0.000 0.428 78 I N 5.203 125.444 120.570 -0.547 0.000 2.569 78 I HA 0.386 4.556 4.170 -0.000 0.000 0.296 78 I C -1.168 174.685 176.117 -0.441 0.000 1.028 78 I CA -0.585 60.343 61.300 -0.620 0.000 1.082 78 I CB 1.928 39.537 38.000 -0.653 0.000 1.264 78 I HN 0.359 nan 8.210 nan 0.000 0.429 79 L N 5.644 126.582 121.223 -0.476 0.000 2.318 79 L HA 0.365 4.704 4.340 -0.000 0.000 0.277 79 L C 1.196 177.865 176.870 -0.334 0.000 1.008 79 L CA -0.128 54.486 54.840 -0.376 0.000 0.846 79 L CB 1.014 42.868 42.059 -0.341 0.000 1.220 79 L HN 0.509 nan 8.230 nan 0.000 0.423 80 E N 1.317 121.352 120.200 -0.274 0.000 2.021 80 E HA -0.131 4.219 4.350 -0.000 0.000 0.200 80 E C 0.576 177.081 176.600 -0.159 0.000 1.015 80 E CA 1.485 57.764 56.400 -0.202 0.000 0.824 80 E CB 0.174 29.785 29.700 -0.148 0.000 0.762 80 E HN 0.542 nan 8.360 nan 0.000 0.454 81 S N -0.472 115.140 115.700 -0.147 0.000 2.664 81 S HA 0.626 5.096 4.470 -0.000 0.000 0.262 81 S C -0.370 174.158 174.600 -0.120 0.000 1.229 81 S CA -0.409 57.727 58.200 -0.107 0.000 1.151 81 S CB 1.460 64.616 63.200 -0.075 0.000 1.054 81 S HN 0.275 nan 8.310 nan 0.000 0.483 82 A N 3.493 126.243 122.820 -0.116 0.000 2.548 82 A HA 0.531 4.851 4.320 -0.000 0.000 0.247 82 A C 0.776 178.324 177.584 -0.060 0.000 1.067 82 A CA 0.041 52.015 52.037 -0.105 0.000 0.757 82 A CB -0.351 18.604 19.000 -0.075 0.000 0.996 82 A HN 1.493 nan 8.150 nan 0.000 0.504 83 S N 1.009 116.674 115.700 -0.059 0.000 2.648 83 S HA 0.559 5.029 4.470 -0.000 0.000 0.305 83 S C 1.109 175.720 174.600 0.018 0.000 1.094 83 S CA 0.009 58.197 58.200 -0.020 0.000 0.983 83 S CB 1.214 64.395 63.200 -0.033 0.000 1.101 83 S HN 1.207 nan 8.310 nan 0.000 0.514 84 T N -0.419 114.160 114.554 0.042 0.000 2.881 84 T HA -0.196 4.154 4.350 -0.000 0.000 0.270 84 T C 1.423 176.171 174.700 0.080 0.000 1.068 84 T CA 1.576 63.720 62.100 0.074 0.000 1.131 84 T CB -1.058 67.861 68.868 0.085 0.000 0.871 84 T HN 0.756 nan 8.240 nan 0.000 0.479 85 N N 1.955 120.691 118.700 0.061 0.000 2.519 85 N HA -0.147 4.593 4.740 -0.000 0.000 0.186 85 N C 1.438 177.006 175.510 0.097 0.000 1.062 85 N CA 0.901 53.993 53.050 0.070 0.000 0.910 85 N CB -0.713 37.806 38.487 0.053 0.000 0.958 85 N HN 0.624 nan 8.380 nan 0.000 0.445 86 Q N -0.628 119.230 119.800 0.098 0.000 2.320 86 Q HA 0.125 4.465 4.340 -0.000 0.000 0.201 86 Q C -0.328 175.822 176.000 0.250 0.000 0.910 86 Q CA 0.088 55.999 55.803 0.180 0.000 0.946 86 Q CB 0.168 28.949 28.738 0.073 0.000 1.062 86 Q HN 0.202 nan 8.270 nan 0.000 0.503 87 T N 1.159 115.817 114.554 0.174 0.000 2.769 87 T HA 0.254 4.604 4.350 -0.000 0.000 0.293 87 T C -0.225 174.555 174.700 0.134 0.000 0.931 87 T CA 0.230 62.437 62.100 0.178 0.000 1.139 87 T CB 0.553 69.512 68.868 0.151 0.000 0.881 87 T HN 0.124 nan 8.240 nan 0.000 0.532 88 S N 3.172 118.948 115.700 0.126 0.000 2.669 88 S HA 0.583 5.053 4.470 -0.000 0.000 0.266 88 S C -1.655 172.868 174.600 -0.128 0.000 1.149 88 S CA -0.961 57.193 58.200 -0.076 0.000 0.842 88 S CB 0.908 63.944 63.200 -0.274 0.000 1.160 88 S HN 0.702 nan 8.310 nan 0.000 0.487 89 M N 2.712 122.176 119.600 -0.227 0.000 2.205 89 M HA 0.619 5.098 4.480 -0.000 0.000 0.344 89 M C -2.138 174.028 176.300 -0.223 0.000 1.085 89 M CA -0.234 54.986 55.300 -0.134 0.000 1.001 89 M CB 0.776 33.316 32.600 -0.100 0.000 1.626 89 M HN 0.613 nan 8.290 nan 0.000 0.442 90 Y N 5.458 125.822 120.300 0.107 0.000 2.328 90 Y HA 0.558 5.108 4.550 -0.000 0.000 0.337 90 Y C -0.675 175.441 175.900 0.360 0.000 1.008 90 Y CA -0.554 57.702 58.100 0.258 0.000 1.129 90 Y CB 0.949 39.543 38.460 0.223 0.000 1.185 90 Y HN 0.563 nan 8.280 nan 0.000 0.476 91 L N 3.781 125.288 121.223 0.473 0.000 2.317 91 L HA 0.554 4.894 4.340 -0.000 0.000 0.281 91 L C -0.556 176.492 176.870 0.296 0.000 1.024 91 L CA -0.786 54.254 54.840 0.334 0.000 0.810 91 L CB 1.610 43.796 42.059 0.212 0.000 1.240 91 L HN 0.703 nan 8.230 nan 0.000 0.427 92 c N 3.157 121.746 118.600 -0.019 0.000 2.456 92 c HA 0.941 5.511 4.570 -0.000 0.000 0.325 92 c C -0.030 173.988 174.090 -0.120 0.000 1.217 92 c CA -0.249 55.838 56.329 -0.404 0.000 1.687 92 c CB 0.882 42.792 42.510 -1.001 0.000 2.270 92 c HN 0.925 nan 8.230 nan 0.000 0.499 93 A N 3.540 126.279 122.820 -0.134 0.000 2.498 93 A HA 0.922 5.242 4.320 -0.000 0.000 0.298 93 A C -0.527 176.969 177.584 -0.147 0.000 1.075 93 A CA -0.034 51.807 52.037 -0.326 0.000 0.714 93 A CB 1.698 20.171 19.000 -0.879 0.000 1.299 93 A HN 1.813 nan 8.150 nan 0.000 0.407 94 S N 0.300 115.911 115.700 -0.148 0.000 2.595 94 S HA 0.955 5.425 4.470 -0.000 0.000 0.281 94 S C -0.431 174.237 174.600 0.112 0.000 1.117 94 S CA 0.327 58.562 58.200 0.057 0.000 0.873 94 S CB 1.669 64.949 63.200 0.134 0.000 1.108 94 S HN 2.495 nan 8.310 nan 0.000 0.477 95 S N 0.358 116.077 115.700 0.032 0.000 2.643 95 S HA 0.712 5.181 4.470 -0.000 0.000 0.266 95 S C -1.101 173.231 174.600 -0.446 0.000 1.130 95 S CA -0.522 57.467 58.200 -0.351 0.000 0.817 95 S CB 0.809 64.008 63.200 -0.001 0.000 1.107 95 S HN 1.661 nan 8.310 nan 0.000 0.471 96 S N -0.519 114.865 115.700 -0.528 0.000 2.538 96 S HA 0.590 5.059 4.470 -0.000 0.000 0.288 96 S C 0.646 175.087 174.600 -0.265 0.000 1.108 96 S CA -0.137 57.864 58.200 -0.332 0.000 0.971 96 S CB 1.477 64.491 63.200 -0.311 0.000 1.041 96 S HN 0.779 nan 8.310 nan 0.000 0.483 97 T N 3.429 117.857 114.554 -0.211 0.000 3.007 97 T HA 0.055 4.405 4.350 -0.000 0.000 0.270 97 T C 1.532 176.124 174.700 -0.179 0.000 1.107 97 T CA 1.272 63.254 62.100 -0.197 0.000 1.118 97 T CB -0.340 68.402 68.868 -0.210 0.000 0.889 97 T HN 0.784 nan 8.240 nan 0.000 0.506 98 G N 0.349 109.041 108.800 -0.180 0.000 3.233 98 G HA2 0.384 4.344 3.960 -0.000 0.000 0.227 98 G HA3 0.384 4.344 3.960 -0.000 0.000 0.227 98 G C -0.109 174.671 174.900 -0.200 0.000 1.175 98 G CA -0.167 44.840 45.100 -0.155 0.000 0.781 98 G HN 0.247 nan 8.290 nan 0.000 0.542 99 L N 0.562 121.599 121.223 -0.310 0.000 2.346 99 L HA 0.547 4.887 4.340 -0.000 0.000 0.276 99 L C -2.124 174.461 176.870 -0.476 0.000 1.006 99 L CA -2.575 51.970 54.840 -0.493 0.000 0.817 99 L CB 2.216 43.756 42.059 -0.864 0.000 1.272 99 L HN -0.146 nan 8.230 nan 0.000 0.421 105 G N -0.578 108.375 108.800 0.255 0.000 3.075 105 G HA2 0.379 4.339 3.960 -0.000 0.000 0.156 105 G HA3 0.379 4.339 3.960 -0.000 0.000 0.156 105 G C -1.174 173.892 174.900 0.276 0.000 1.403 105 G CA -0.821 44.378 45.100 0.165 0.000 1.033 105 G HN 0.531 nan 8.290 nan 0.000 0.589 106 Y N 0.464 120.702 120.300 -0.103 0.000 2.805 106 Y HA 0.276 4.826 4.550 -0.001 0.000 0.337 106 Y C 0.921 176.690 175.900 -0.218 0.000 1.252 106 Y CA -0.174 57.763 58.100 -0.272 0.000 1.515 106 Y CB 0.209 38.277 38.460 -0.653 0.000 1.305 106 Y HN 0.037 nan 8.280 nan 0.000 0.600 107 T N 5.511 119.993 114.554 -0.120 0.000 2.847 107 T HA 0.436 4.786 4.350 -0.000 0.000 0.291 107 T C -0.663 173.921 174.700 -0.193 0.000 0.998 107 T CA -0.551 61.522 62.100 -0.044 0.000 0.967 107 T CB 0.021 68.933 68.868 0.073 0.000 0.954 107 T HN 0.197 nan 8.240 nan 0.000 0.441 108 F N 1.465 121.433 119.950 0.030 0.000 2.371 108 F HA 0.611 5.138 4.527 -0.001 0.000 0.329 108 F C 1.369 177.154 175.800 -0.024 0.000 1.107 108 F CA -0.323 57.670 58.000 -0.010 0.000 1.137 108 F CB 0.964 39.956 39.000 -0.013 0.000 1.214 108 F HN 0.611 nan 8.300 nan 0.000 0.536 109 G N -0.060 108.842 108.800 0.171 0.000 2.502 109 G HA2 0.325 4.285 3.960 -0.000 0.000 0.305 109 G HA3 0.325 4.285 3.960 -0.000 0.000 0.305 109 G C 0.700 175.647 174.900 0.077 0.000 1.190 109 G CA -0.077 45.069 45.100 0.076 0.000 0.933 109 G HN 0.740 nan 8.290 nan 0.000 0.503 110 S N -0.636 115.088 115.700 0.040 0.000 2.400 110 S HA 0.246 4.716 4.470 -0.000 0.000 0.232 110 S C 1.418 176.011 174.600 -0.011 0.000 1.025 110 S CA 1.103 59.309 58.200 0.009 0.000 0.993 110 S CB -0.804 62.394 63.200 -0.005 0.000 0.808 110 S HN 2.553 nan 8.310 nan 0.000 0.478 111 G N -0.235 108.583 108.800 0.030 0.000 2.692 111 G HA2 0.213 4.173 3.960 -0.000 0.000 0.686 111 G HA3 0.213 4.173 3.960 -0.000 0.000 0.686 111 G C -0.433 174.457 174.900 -0.016 0.000 1.243 111 G CA -0.263 44.863 45.100 0.044 0.000 0.782 111 G HN 1.442 nan 8.290 nan 0.000 0.625 112 T N -1.374 113.205 114.554 0.041 0.000 2.937 112 T HA 0.669 5.018 4.350 -0.000 0.000 0.297 112 T C -0.063 174.588 174.700 -0.081 0.000 0.991 112 T CA -0.515 61.543 62.100 -0.069 0.000 0.990 112 T CB 1.744 70.633 68.868 0.036 0.000 0.991 112 T HN 0.978 nan 8.240 nan 0.000 0.440 113 R N 2.691 122.975 120.500 -0.360 0.000 2.347 113 R HA 0.628 4.968 4.340 -0.000 0.000 0.304 113 R C -0.915 175.322 176.300 -0.105 0.000 1.072 113 R CA -0.599 55.321 56.100 -0.300 0.000 0.980 113 R CB 0.329 30.245 30.300 -0.639 0.000 0.986 113 R HN 0.668 nan 8.270 nan 0.000 0.448 114 L N 3.367 124.654 121.223 0.107 0.000 2.406 114 L HA 0.514 4.854 4.340 -0.000 0.000 0.272 114 L C -1.364 175.657 176.870 0.252 0.000 0.980 114 L CA 0.105 55.062 54.840 0.195 0.000 0.831 114 L CB 2.469 44.656 42.059 0.213 0.000 1.253 114 L HN 0.655 nan 8.230 nan 0.000 0.406 115 T N 4.590 119.315 114.554 0.286 0.000 2.812 115 T HA 0.541 4.891 4.350 -0.000 0.000 0.282 115 T C -1.091 173.691 174.700 0.138 0.000 0.990 115 T CA -0.379 61.847 62.100 0.209 0.000 0.960 115 T CB 1.646 70.595 68.868 0.135 0.000 0.948 115 T HN 0.531 nan 8.240 nan 0.000 0.438 116 V N 5.674 125.666 119.914 0.128 0.000 2.384 116 V HA 0.822 4.942 4.120 -0.000 0.000 0.287 116 V C -0.283 175.886 176.094 0.126 0.000 1.020 116 V CA -0.518 61.846 62.300 0.106 0.000 0.850 116 V CB 0.795 32.664 31.823 0.076 0.000 0.987 116 V HN 0.767 nan 8.190 nan 0.000 0.436 117 V N 3.000 122.999 119.914 0.141 0.000 3.019 117 V HA 0.662 4.782 4.120 -0.000 0.000 0.317 117 V C 0.835 177.009 176.094 0.134 0.000 1.094 117 V CA -0.345 62.068 62.300 0.188 0.000 1.000 117 V CB 1.688 33.693 31.823 0.303 0.000 1.060 117 V HN 0.830 nan 8.190 nan 0.000 0.443 118 E N 0.527 120.797 120.200 0.117 0.000 2.046 118 E HA -0.042 4.308 4.350 -0.000 0.000 0.190 118 E C 0.022 176.668 176.600 0.077 0.000 0.982 118 E CA 1.436 57.882 56.400 0.077 0.000 0.800 118 E CB 0.188 29.920 29.700 0.054 0.000 0.756 118 E HN 0.861 nan 8.360 nan 0.000 0.449 119 D N -0.236 120.219 120.400 0.093 0.000 2.425 119 D HA 0.117 4.757 4.640 -0.000 0.000 0.240 119 D C 0.657 177.040 176.300 0.139 0.000 1.080 119 D CA -0.225 53.827 54.000 0.086 0.000 0.836 119 D CB 1.336 42.166 40.800 0.051 0.000 1.125 119 D HN -0.040 nan 8.370 nan 0.000 0.525 120 L N 2.999 124.309 121.223 0.145 0.000 2.275 120 L HA -0.071 4.269 4.340 -0.000 0.000 0.215 120 L C 1.455 178.481 176.870 0.261 0.000 1.119 120 L CA 0.470 55.436 54.840 0.211 0.000 0.790 120 L CB -0.211 41.984 42.059 0.227 0.000 0.919 120 L HN 0.405 nan 8.230 nan 0.000 0.443 121 N N 0.351 119.151 118.700 0.166 0.000 2.609 121 N HA -0.102 4.638 4.740 -0.000 0.000 0.190 121 N C 1.284 176.829 175.510 0.059 0.000 1.157 121 N CA 0.675 53.796 53.050 0.118 0.000 0.918 121 N CB 0.098 38.564 38.487 -0.035 0.000 0.978 121 N HN 0.354 nan 8.380 nan 0.000 0.448 122 K N 0.321 120.790 120.400 0.116 0.000 2.379 122 K HA 0.145 4.465 4.320 -0.000 0.000 0.194 122 K C 0.279 177.054 176.600 0.292 0.000 1.031 122 K CA 0.002 56.372 56.287 0.139 0.000 1.037 122 K CB 0.575 33.093 32.500 0.030 0.000 0.824 122 K HN -0.044 nan 8.250 nan 0.000 0.516 123 V N 2.530 122.567 119.914 0.206 0.000 2.572 123 V HA 0.117 4.236 4.120 -0.000 0.000 0.291 123 V C -0.218 175.782 176.094 -0.156 0.000 1.039 123 V CA 0.229 62.673 62.300 0.240 0.000 1.055 123 V CB -0.218 31.701 31.823 0.159 0.000 0.969 123 V HN -0.039 nan 8.190 nan 0.000 0.482 124 F N 5.158 125.227 119.950 0.197 0.000 2.581 124 F HA 0.546 5.072 4.527 -0.000 0.000 0.311 124 F C -2.420 173.106 175.800 -0.455 0.000 1.113 124 F CA -2.216 55.761 58.000 -0.038 0.000 0.935 124 F CB 2.422 41.443 39.000 0.035 0.000 1.232 124 F HN 0.326 nan 8.300 nan 0.000 0.445 125 P HA 0.306 nan 4.420 nan 0.000 0.274 125 P C -2.687 174.386 177.300 -0.378 0.000 1.256 125 P CA -1.307 61.224 63.100 -0.948 0.000 0.795 125 P CB 0.322 31.756 31.700 -0.444 0.000 1.038 126 P HA 0.361 nan 4.420 nan 0.000 0.280 126 P C -0.896 176.398 177.300 -0.010 0.000 1.272 126 P CA -0.387 62.720 63.100 0.013 0.000 0.819 126 P CB 0.794 32.480 31.700 -0.025 0.000 1.122 127 E N -0.322 119.906 120.200 0.048 0.000 2.199 127 E HA 0.475 4.825 4.350 -0.000 0.000 0.269 127 E C -1.216 175.405 176.600 0.036 0.000 0.899 127 E CA -0.858 55.555 56.400 0.022 0.000 0.772 127 E CB 1.625 31.341 29.700 0.026 0.000 1.155 127 E HN 0.077 nan 8.360 nan 0.000 0.408 128 V N 1.729 121.646 119.914 0.004 0.000 2.555 128 V HA 0.808 4.928 4.120 -0.000 0.000 0.302 128 V C -0.571 175.518 176.094 -0.008 0.000 1.038 128 V CA -0.621 61.677 62.300 -0.002 0.000 0.887 128 V CB 1.605 33.396 31.823 -0.053 0.000 0.991 128 V HN 0.762 nan 8.190 nan 0.000 0.434 129 A N 3.694 126.528 122.820 0.022 0.000 2.488 129 A HA 0.851 5.171 4.320 -0.000 0.000 0.298 129 A C -1.315 176.253 177.584 -0.026 0.000 1.044 129 A CA -0.511 51.495 52.037 -0.052 0.000 0.693 129 A CB 1.974 20.924 19.000 -0.084 0.000 1.272 129 A HN 0.625 nan 8.150 nan 0.000 0.402 130 V N 2.102 121.928 119.914 -0.147 0.000 2.435 130 V HA 0.554 4.674 4.120 -0.000 0.000 0.290 130 V C -1.124 174.868 176.094 -0.169 0.000 1.030 130 V CA -0.238 62.061 62.300 -0.002 0.000 0.881 130 V CB 1.000 32.856 31.823 0.054 0.000 0.983 130 V HN 0.669 nan 8.190 nan 0.000 0.445 131 F N 2.276 122.263 119.950 0.061 0.000 2.411 131 F HA 0.486 5.012 4.527 -0.000 0.000 0.352 131 F C 0.743 176.513 175.800 -0.050 0.000 1.123 131 F CA -0.814 57.197 58.000 0.018 0.000 1.044 131 F CB 1.061 40.066 39.000 0.009 0.000 1.135 131 F HN 0.482 nan 8.300 nan 0.000 0.461 132 E N 3.749 123.968 120.200 0.031 0.000 2.392 132 E HA 0.202 4.552 4.350 -0.000 0.000 0.259 132 E C -2.201 174.207 176.600 -0.320 0.000 1.108 132 E CA -1.682 54.591 56.400 -0.211 0.000 0.916 132 E CB 0.173 29.865 29.700 -0.014 0.000 0.989 132 E HN 0.286 nan 8.360 nan 0.000 0.432 133 P HA -0.080 nan 4.420 nan 0.000 0.267 133 P C -0.698 176.438 177.300 -0.273 0.000 1.201 133 P CA 0.173 62.934 63.100 -0.565 0.000 0.775 133 P CB 0.563 31.676 31.700 -0.978 0.000 0.854 134 S N 1.443 117.042 115.700 -0.167 0.000 2.528 134 S HA 0.035 4.505 4.470 -0.000 0.000 0.277 134 S C 1.234 175.814 174.600 -0.034 0.000 1.297 134 S CA -0.379 57.781 58.200 -0.067 0.000 1.052 134 S CB 0.004 63.172 63.200 -0.053 0.000 0.917 134 S HN 0.301 nan 8.310 nan 0.000 0.492 135 E N 3.643 123.855 120.200 0.021 0.000 2.204 135 E HA -0.110 4.240 4.350 -0.000 0.000 0.194 135 E C 2.145 178.775 176.600 0.050 0.000 0.989 135 E CA 1.200 57.634 56.400 0.058 0.000 0.824 135 E CB -0.376 29.370 29.700 0.076 0.000 0.756 135 E HN 0.786 nan 8.360 nan 0.000 0.477 136 A N 1.525 124.368 122.820 0.038 0.000 1.902 136 A HA -0.220 4.100 4.320 -0.000 0.000 0.217 136 A C 2.130 179.754 177.584 0.067 0.000 1.181 136 A CA 1.669 53.738 52.037 0.053 0.000 0.623 136 A CB -0.438 18.585 19.000 0.039 0.000 0.818 136 A HN 0.286 nan 8.150 nan 0.000 0.443 137 E N -0.017 120.195 120.200 0.021 0.000 2.072 137 E HA -0.163 4.186 4.350 -0.000 0.000 0.191 137 E C 1.908 178.533 176.600 0.040 0.000 0.985 137 E CA 1.229 57.634 56.400 0.008 0.000 0.801 137 E CB -0.239 29.428 29.700 -0.054 0.000 0.750 137 E HN 0.663 nan 8.360 nan 0.000 0.452 138 I N 0.656 121.244 120.570 0.030 0.000 2.179 138 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 138 I C 2.759 178.922 176.117 0.078 0.000 1.088 138 I CA 1.172 62.507 61.300 0.057 0.000 1.357 138 I CB -0.406 37.647 38.000 0.088 0.000 1.051 138 I HN 0.145 nan 8.210 nan 0.000 0.409 139 S N -0.531 115.217 115.700 0.080 0.000 2.383 139 S HA -0.257 4.213 4.470 -0.000 0.000 0.227 139 S C 2.051 176.693 174.600 0.069 0.000 1.026 139 S CA 1.443 59.683 58.200 0.067 0.000 0.981 139 S CB -0.342 62.892 63.200 0.056 0.000 0.818 139 S HN 0.527 nan 8.310 nan 0.000 0.472 140 H N -0.365 118.711 119.070 0.010 0.000 2.403 140 H HA 0.047 4.603 4.556 -0.000 0.000 0.298 140 H C 1.976 177.305 175.328 0.003 0.000 1.059 140 H CA 1.764 57.815 56.048 0.004 0.000 1.363 140 H CB 0.250 30.011 29.762 -0.002 0.000 1.410 140 H HN 0.586 nan 8.280 nan 0.000 0.528 141 T N -3.306 111.359 114.554 0.186 0.000 2.975 141 T HA 0.121 4.470 4.350 -0.000 0.000 0.257 141 T C 0.639 175.380 174.700 0.068 0.000 1.003 141 T CA 0.188 62.357 62.100 0.116 0.000 0.932 141 T CB 0.453 69.359 68.868 0.064 0.000 1.087 141 T HN 0.411 nan 8.240 nan 0.000 0.512 142 Q N 0.116 119.956 119.800 0.067 0.000 2.489 142 Q HA -0.153 4.187 4.340 -0.000 0.000 0.259 142 Q C -0.719 175.317 176.000 0.061 0.000 0.934 142 Q CA 0.852 56.693 55.803 0.064 0.000 1.131 142 Q CB -1.718 27.053 28.738 0.055 0.000 1.472 142 Q HN 0.588 nan 8.270 nan 0.000 0.560 143 K N -0.268 120.157 120.400 0.041 0.000 2.443 143 K HA 0.851 5.170 4.320 -0.000 0.000 0.251 143 K C -1.059 175.528 176.600 -0.021 0.000 0.972 143 K CA -0.216 56.082 56.287 0.017 0.000 0.833 143 K CB 2.058 34.553 32.500 -0.010 0.000 1.317 143 K HN 0.131 nan 8.250 nan 0.000 0.441 144 A N 1.205 123.989 122.820 -0.060 0.000 2.335 144 A HA 0.502 4.821 4.320 -0.000 0.000 0.304 144 A C -0.967 176.455 177.584 -0.269 0.000 1.118 144 A CA -0.621 51.295 52.037 -0.201 0.000 0.757 144 A CB 1.097 19.928 19.000 -0.281 0.000 1.188 144 A HN 0.526 nan 8.150 nan 0.000 0.460 145 T N 3.614 117.998 114.554 -0.283 0.000 2.743 145 T HA 0.492 4.842 4.350 -0.000 0.000 0.292 145 T C -0.224 174.288 174.700 -0.314 0.000 0.972 145 T CA 0.008 61.949 62.100 -0.266 0.000 0.967 145 T CB 0.114 68.876 68.868 -0.176 0.000 0.926 145 T HN 0.414 nan 8.240 nan 0.000 0.459 146 L N 3.743 124.750 121.223 -0.361 0.000 2.334 146 L HA 0.596 4.936 4.340 -0.000 0.000 0.277 146 L C -0.093 176.773 176.870 -0.007 0.000 1.075 146 L CA -0.409 54.281 54.840 -0.250 0.000 0.804 146 L CB 1.290 43.165 42.059 -0.307 0.000 1.174 146 L HN 0.335 nan 8.230 nan 0.000 0.438 147 V N 1.444 121.479 119.914 0.202 0.000 2.604 147 V HA 0.419 4.539 4.120 -0.000 0.000 0.305 147 V C -0.765 175.604 176.094 0.459 0.000 1.043 147 V CA -0.688 61.788 62.300 0.293 0.000 0.888 147 V CB 1.965 33.850 31.823 0.102 0.000 0.995 147 V HN 0.878 nan 8.190 nan 0.000 0.429 148 c N 6.538 125.391 118.600 0.421 0.000 2.379 148 c HA 0.770 5.340 4.570 -0.000 0.000 0.323 148 c C -0.619 173.573 174.090 0.171 0.000 1.262 148 c CA -0.522 55.934 56.329 0.213 0.000 1.581 148 c CB 0.036 42.452 42.510 -0.156 0.000 2.221 148 c HN 0.869 nan 8.230 nan 0.000 0.497 149 L N 5.618 126.965 121.223 0.206 0.000 2.343 149 L HA 0.637 4.977 4.340 -0.000 0.000 0.278 149 L C 0.155 177.116 176.870 0.151 0.000 0.996 149 L CA -0.196 54.752 54.840 0.179 0.000 0.831 149 L CB 1.517 43.710 42.059 0.224 0.000 1.232 149 L HN 0.839 nan 8.230 nan 0.000 0.413 150 A N 2.447 125.361 122.820 0.156 0.000 2.258 150 A HA 0.786 5.106 4.320 -0.000 0.000 0.316 150 A C -0.047 177.737 177.584 0.334 0.000 1.279 150 A CA -0.364 51.780 52.037 0.178 0.000 0.876 150 A CB 0.885 19.942 19.000 0.095 0.000 1.170 150 A HN 0.650 nan 8.150 nan 0.000 0.520 151 T N -1.426 113.292 114.554 0.274 0.000 2.887 151 T HA 0.672 5.022 4.350 -0.000 0.000 0.292 151 T C 0.829 175.633 174.700 0.175 0.000 1.087 151 T CA 0.076 62.305 62.100 0.215 0.000 1.009 151 T CB 1.281 70.209 68.868 0.100 0.000 1.203 151 T HN 2.301 nan 8.240 nan 0.000 0.518 152 G N 0.838 109.645 108.800 0.012 0.000 2.187 152 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.261 152 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.261 152 G C -0.087 174.831 174.900 0.030 0.000 1.000 152 G CA 0.596 45.658 45.100 -0.063 0.000 0.718 152 G HN 1.356 nan 8.290 nan 0.000 0.519 153 F N -1.443 118.564 119.950 0.095 0.000 2.377 153 F HA 0.874 5.400 4.527 -0.000 0.000 0.328 153 F C -0.313 175.732 175.800 0.410 0.000 1.094 153 F CA -2.654 55.435 58.000 0.148 0.000 1.093 153 F CB 1.141 40.195 39.000 0.091 0.000 1.214 153 F HN 0.170 nan 8.300 nan 0.000 0.518 154 F N 3.691 123.928 119.950 0.477 0.000 2.669 154 F HA 0.501 5.028 4.527 -0.000 0.000 0.315 154 F C -2.861 173.234 175.800 0.493 0.000 1.109 154 F CA -2.068 56.203 58.000 0.451 0.000 1.028 154 F CB 1.852 41.002 39.000 0.250 0.000 1.287 154 F HN 0.423 nan 8.300 nan 0.000 0.452 155 P HA 0.086 nan 4.420 nan 0.000 0.293 155 P C -0.777 176.556 177.300 0.055 0.000 1.298 155 P CA -0.002 62.539 63.100 -0.932 0.000 0.757 155 P CB 0.684 31.757 31.700 -1.045 0.000 1.262 156 D N -0.351 120.101 120.400 0.087 0.000 2.801 156 D HA 0.012 4.652 4.640 -0.000 0.000 0.232 156 D C -0.674 175.851 176.300 0.376 0.000 1.128 156 D CA 0.031 54.164 54.000 0.222 0.000 1.003 156 D CB -1.392 39.221 40.800 -0.310 0.000 1.110 156 D HN 0.155 nan 8.370 nan 0.000 0.477 157 H N 0.766 119.920 119.070 0.139 0.000 2.439 157 H HA 0.334 4.890 4.556 -0.000 0.000 0.239 157 H C -0.218 175.027 175.328 -0.137 0.000 1.432 157 H CA -0.724 55.310 56.048 -0.023 0.000 1.373 157 H CB 0.003 29.657 29.762 -0.181 0.000 1.463 157 H HN 0.075 nan 8.280 nan 0.000 0.530 158 V N -0.783 119.135 119.914 0.007 0.000 3.040 158 V HA 0.679 4.799 4.120 -0.000 0.000 0.312 158 V C -0.196 175.892 176.094 -0.010 0.000 1.115 158 V CA -1.044 61.191 62.300 -0.109 0.000 0.998 158 V CB 3.358 34.944 31.823 -0.396 0.000 1.042 158 V HN 0.362 nan 8.190 nan 0.000 0.433 159 E N 2.410 122.609 120.200 -0.002 0.000 2.373 159 E HA 0.480 4.830 4.350 -0.000 0.000 0.251 159 E C -1.338 175.272 176.600 0.016 0.000 0.923 159 E CA -0.364 56.074 56.400 0.064 0.000 0.798 159 E CB 2.396 32.195 29.700 0.165 0.000 1.303 159 E HN 0.795 nan 8.360 nan 0.000 0.412 160 L N 2.822 124.046 121.223 0.002 0.000 2.307 160 L HA 0.599 4.939 4.340 -0.000 0.000 0.282 160 L C -0.655 176.215 176.870 -0.000 0.000 1.051 160 L CA -0.093 54.726 54.840 -0.036 0.000 0.804 160 L CB 0.928 42.950 42.059 -0.061 0.000 1.197 160 L HN 0.590 nan 8.230 nan 0.000 0.431 161 S N 1.969 117.659 115.700 -0.018 0.000 2.556 161 S HA 0.567 5.037 4.470 -0.000 0.000 0.271 161 S C -1.653 172.964 174.600 0.028 0.000 1.135 161 S CA -0.854 57.366 58.200 0.033 0.000 0.858 161 S CB 0.967 64.250 63.200 0.139 0.000 1.114 161 S HN 0.601 nan 8.310 nan 0.000 0.468 162 W N 0.618 121.906 121.300 -0.020 0.000 2.520 162 W HA 0.707 5.367 4.660 -0.000 0.000 0.323 162 W C -1.457 175.023 176.519 -0.065 0.000 1.062 162 W CA -0.131 57.249 57.345 0.057 0.000 1.215 162 W CB 1.447 30.903 29.460 -0.006 0.000 1.340 162 W HN 0.675 nan 8.180 nan 0.000 0.516 163 W N 3.094 124.530 121.300 0.226 0.000 2.619 163 W HA 0.596 5.256 4.660 -0.000 0.000 0.327 163 W C -1.255 175.311 176.519 0.079 0.000 1.027 163 W CA -0.986 56.423 57.345 0.107 0.000 1.233 163 W CB 1.127 30.621 29.460 0.058 0.000 1.370 163 W HN -0.167 nan 8.180 nan 0.000 0.453 164 V N 4.908 124.919 119.914 0.162 0.000 2.384 164 V HA 0.263 4.382 4.120 -0.000 0.000 0.287 164 V C 0.018 176.138 176.094 0.044 0.000 1.020 164 V CA -1.155 61.140 62.300 -0.007 0.000 0.850 164 V CB 1.283 33.063 31.823 -0.070 0.000 0.987 164 V HN 0.679 nan 8.190 nan 0.000 0.436 165 N N 4.177 122.886 118.700 0.015 0.000 2.714 165 N HA -0.209 4.530 4.740 -0.000 0.000 0.253 165 N C 1.202 176.783 175.510 0.119 0.000 1.024 165 N CA 1.245 54.326 53.050 0.052 0.000 0.726 165 N CB -1.029 37.478 38.487 0.034 0.000 0.908 165 N HN 1.509 nan 8.380 nan 0.000 0.542 166 G N -1.062 107.863 108.800 0.208 0.000 2.186 166 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.266 166 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.266 166 G C 0.082 175.240 174.900 0.431 0.000 0.982 166 G CA 1.153 46.425 45.100 0.287 0.000 0.670 166 G HN 0.625 nan 8.290 nan 0.000 0.533 167 K N 0.472 121.046 120.400 0.291 0.000 2.323 167 K HA 0.413 4.733 4.320 -0.000 0.000 0.259 167 K C 0.060 176.547 176.600 -0.189 0.000 0.947 167 K CA -0.680 55.664 56.287 0.095 0.000 0.819 167 K CB 1.044 33.563 32.500 0.032 0.000 1.109 167 K HN 0.246 nan 8.250 nan 0.000 0.429 168 E N 2.778 122.546 120.200 -0.720 0.000 2.366 168 E HA 0.064 4.414 4.350 -0.000 0.000 0.266 168 E C -0.979 175.302 176.600 -0.532 0.000 1.015 168 E CA -0.207 55.510 56.400 -1.137 0.000 0.906 168 E CB 0.849 29.693 29.700 -1.427 0.000 0.979 168 E HN 0.204 nan 8.360 nan 0.000 0.443 169 V N 5.146 124.787 119.914 -0.456 0.000 2.630 169 V HA 0.172 4.292 4.120 -0.000 0.000 0.305 169 V C 0.474 176.317 176.094 -0.418 0.000 1.046 169 V CA -0.462 61.668 62.300 -0.285 0.000 0.934 169 V CB 1.636 33.364 31.823 -0.158 0.000 1.003 169 V HN 0.797 nan 8.190 nan 0.000 0.451 170 H N 0.642 119.655 119.070 -0.094 0.000 2.735 170 H HA 0.184 4.740 4.556 -0.000 0.000 0.250 170 H C 1.244 176.531 175.328 -0.068 0.000 0.948 170 H CA 0.491 56.501 56.048 -0.063 0.000 1.137 170 H CB 0.907 30.631 29.762 -0.063 0.000 1.440 170 H HN 0.589 nan 8.280 nan 0.000 0.444 171 S N 0.013 115.724 115.700 0.019 0.000 2.549 171 S HA 0.318 4.787 4.470 -0.000 0.000 0.279 171 S C 1.342 175.886 174.600 -0.093 0.000 1.321 171 S CA 0.889 59.068 58.200 -0.034 0.000 1.054 171 S CB 0.337 63.508 63.200 -0.049 0.000 0.899 171 S HN 0.760 nan 8.310 nan 0.000 0.497 172 G N 2.592 111.337 108.800 -0.092 0.000 2.176 172 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.253 172 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.253 172 G C -0.008 174.788 174.900 -0.172 0.000 0.979 172 G CA 0.123 45.141 45.100 -0.136 0.000 0.641 172 G HN 1.066 nan 8.290 nan 0.000 0.530 173 V N 1.194 121.034 119.914 -0.124 0.000 2.532 173 V HA 0.801 4.921 4.120 -0.000 0.000 0.295 173 V C 0.398 176.489 176.094 -0.005 0.000 1.041 173 V CA 0.105 62.345 62.300 -0.101 0.000 0.926 173 V CB 1.865 33.673 31.823 -0.027 0.000 0.992 173 V HN 1.212 nan 8.190 nan 0.000 0.457 174 S N 1.752 117.472 115.700 0.034 0.000 2.750 174 S HA 0.567 5.037 4.470 -0.000 0.000 0.276 174 S C -0.661 174.004 174.600 0.109 0.000 1.165 174 S CA -0.605 57.628 58.200 0.056 0.000 1.047 174 S CB 1.517 64.729 63.200 0.021 0.000 1.056 174 S HN 0.606 nan 8.310 nan 0.000 0.481 175 T N 2.797 117.421 114.554 0.116 0.000 2.895 175 T HA 0.458 4.808 4.350 -0.000 0.000 0.283 175 T C -0.685 174.071 174.700 0.092 0.000 1.014 175 T CA -0.629 61.547 62.100 0.128 0.000 1.037 175 T CB 0.900 69.846 68.868 0.130 0.000 1.006 175 T HN 0.627 nan 8.240 nan 0.000 0.468 176 D N 3.287 123.742 120.400 0.093 0.000 2.455 176 D HA 0.121 4.761 4.640 -0.000 0.000 0.241 176 D C -1.340 175.004 176.300 0.072 0.000 1.138 176 D CA -1.542 52.504 54.000 0.077 0.000 0.877 176 D CB 0.969 41.820 40.800 0.085 0.000 1.187 176 D HN 0.221 nan 8.370 nan 0.000 0.451 177 P HA -0.105 nan 4.420 nan 0.000 0.220 177 P C -0.417 176.913 177.300 0.050 0.000 1.148 177 P CA 1.217 64.346 63.100 0.047 0.000 0.803 177 P CB 0.332 32.053 31.700 0.035 0.000 0.782 178 Q N -3.477 116.358 119.800 0.058 0.000 2.435 178 Q HA 0.555 4.895 4.340 -0.000 0.000 0.282 178 Q C -3.141 172.908 176.000 0.081 0.000 1.020 178 Q CA -2.265 53.572 55.803 0.056 0.000 0.820 178 Q CB 0.112 28.874 28.738 0.040 0.000 1.436 178 Q HN -0.264 nan 8.270 nan 0.000 0.395 179 P HA 0.356 nan 4.420 nan 0.000 0.277 179 P C -1.310 176.088 177.300 0.163 0.000 1.276 179 P CA -0.616 62.568 63.100 0.139 0.000 0.788 179 P CB 0.366 32.108 31.700 0.071 0.000 1.114 180 L N -2.985 118.356 121.223 0.197 0.000 2.408 180 L HA 0.646 4.986 4.340 -0.000 0.000 0.268 180 L C -0.585 176.378 176.870 0.155 0.000 0.986 180 L CA -1.201 53.736 54.840 0.163 0.000 0.820 180 L CB 1.292 43.403 42.059 0.086 0.000 1.303 180 L HN 0.014 nan 8.230 nan 0.000 0.411 181 K N 1.534 121.996 120.400 0.105 0.000 2.412 181 K HA 0.178 4.498 4.320 -0.000 0.000 0.281 181 K C 0.665 177.214 176.600 -0.084 0.000 1.027 181 K CA 0.273 56.517 56.287 -0.071 0.000 0.989 181 K CB 0.799 33.246 32.500 -0.088 0.000 0.935 181 K HN 0.740 nan 8.250 nan 0.000 0.475 182 E N 2.045 122.160 120.200 -0.142 0.000 2.208 182 E HA -0.149 4.200 4.350 -0.000 0.000 0.193 182 E C -0.212 176.327 176.600 -0.102 0.000 0.988 182 E CA 0.918 57.251 56.400 -0.111 0.000 0.828 182 E CB 0.238 29.857 29.700 -0.134 0.000 0.763 182 E HN 0.453 nan 8.360 nan 0.000 0.478 183 Q N -0.325 119.400 119.800 -0.124 0.000 3.090 183 Q HA 0.144 4.484 4.340 -0.000 0.000 0.241 183 Q C -2.266 173.679 176.000 -0.093 0.000 0.958 183 Q CA -1.539 54.204 55.803 -0.101 0.000 0.715 183 Q CB 1.661 30.331 28.738 -0.114 0.000 1.298 183 Q HN -0.028 nan 8.270 nan 0.000 0.468 184 P HA -0.316 nan 4.420 nan 0.000 0.217 184 P C 1.140 178.421 177.300 -0.032 0.000 1.162 184 P CA 2.071 65.150 63.100 -0.036 0.000 0.901 184 P CB 0.336 32.026 31.700 -0.017 0.000 0.793 185 A N -1.543 121.256 122.820 -0.034 0.000 1.933 185 A HA -0.102 4.218 4.320 -0.000 0.000 0.218 185 A C 1.052 178.614 177.584 -0.038 0.000 1.175 185 A CA 0.837 52.857 52.037 -0.028 0.000 0.628 185 A CB -1.444 17.540 19.000 -0.027 0.000 0.814 185 A HN 0.093 nan 8.150 nan 0.000 0.444 186 L N 0.602 121.788 121.223 -0.062 0.000 2.514 186 L HA -0.002 4.338 4.340 -0.000 0.000 0.280 186 L C 1.642 178.465 176.870 -0.080 0.000 1.223 186 L CA 0.349 55.141 54.840 -0.079 0.000 0.864 186 L CB -0.064 41.926 42.059 -0.115 0.000 1.118 186 L HN 0.377 nan 8.230 nan 0.000 0.494 187 N N 0.982 119.640 118.700 -0.070 0.000 2.376 187 N HA -0.067 4.673 4.740 -0.000 0.000 0.177 187 N C -0.221 175.233 175.510 -0.093 0.000 1.024 187 N CA 0.688 53.712 53.050 -0.044 0.000 0.893 187 N CB 0.327 38.804 38.487 -0.016 0.000 0.980 187 N HN 0.742 nan 8.380 nan 0.000 0.439 188 D N 0.056 120.333 120.400 -0.205 0.000 2.736 188 D HA 0.078 4.717 4.640 -0.000 0.000 0.293 188 D C -0.788 175.183 176.300 -0.547 0.000 1.241 188 D CA -0.297 53.423 54.000 -0.466 0.000 0.965 188 D CB 0.289 40.858 40.800 -0.385 0.000 0.992 188 D HN -0.199 nan 8.370 nan 0.000 0.510 189 S N 0.871 116.289 115.700 -0.469 0.000 2.489 189 S HA 0.398 4.868 4.470 -0.000 0.000 0.291 189 S C 0.345 174.611 174.600 -0.558 0.000 1.151 189 S CA -0.813 57.122 58.200 -0.441 0.000 1.082 189 S CB 1.143 64.140 63.200 -0.338 0.000 1.019 189 S HN 0.236 nan 8.310 nan 0.000 0.492 190 R N 2.098 122.353 120.500 -0.408 0.000 2.679 190 R HA 0.264 4.603 4.340 -0.000 0.000 0.269 190 R C -0.893 175.090 176.300 -0.528 0.000 1.076 190 R CA 0.068 55.977 56.100 -0.318 0.000 1.160 190 R CB 0.327 30.493 30.300 -0.222 0.000 1.054 190 R HN 0.603 nan 8.270 nan 0.000 0.507 191 Y N -0.948 119.083 120.300 -0.447 0.000 2.602 191 Y HA 0.367 4.916 4.550 -0.000 0.000 0.330 191 Y C 0.246 175.697 175.900 -0.749 0.000 1.114 191 Y CA -0.600 57.117 58.100 -0.639 0.000 1.182 191 Y CB 2.193 40.139 38.460 -0.857 0.000 1.305 191 Y HN 0.430 nan 8.280 nan 0.000 0.502 192 S N 1.294 116.909 115.700 -0.142 0.000 2.540 192 S HA 0.666 5.136 4.470 -0.000 0.000 0.275 192 S C -1.992 172.751 174.600 0.238 0.000 1.123 192 S CA -0.541 57.703 58.200 0.074 0.000 0.907 192 S CB 1.812 65.042 63.200 0.049 0.000 1.081 192 S HN 0.462 nan 8.310 nan 0.000 0.476 193 L N 2.856 124.297 121.223 0.364 0.000 2.401 193 L HA 0.845 5.184 4.340 -0.000 0.000 0.266 193 L C -0.501 176.479 176.870 0.182 0.000 0.991 193 L CA -0.009 55.000 54.840 0.281 0.000 0.818 193 L CB 2.145 44.407 42.059 0.339 0.000 1.321 193 L HN 0.767 nan 8.230 nan 0.000 0.413 194 S N 2.076 117.857 115.700 0.134 0.000 2.600 194 S HA 0.952 5.421 4.470 -0.000 0.000 0.300 194 S C -0.722 173.959 174.600 0.135 0.000 1.087 194 S CA -0.467 57.801 58.200 0.114 0.000 0.965 194 S CB 1.813 65.056 63.200 0.072 0.000 1.089 194 S HN 0.884 nan 8.310 nan 0.000 0.496 195 S N 0.066 115.877 115.700 0.186 0.000 2.550 195 S HA 0.702 5.172 4.470 -0.000 0.000 0.270 195 S C -1.604 173.225 174.600 0.383 0.000 1.145 195 S CA -0.840 57.529 58.200 0.282 0.000 0.852 195 S CB 1.392 64.805 63.200 0.354 0.000 1.119 195 S HN 0.847 nan 8.310 nan 0.000 0.465 196 R N 0.931 121.593 120.500 0.270 0.000 2.778 196 R HA 0.795 5.135 4.340 -0.000 0.000 0.277 196 R C -1.505 174.646 176.300 -0.249 0.000 0.977 196 R CA -0.733 55.407 56.100 0.066 0.000 0.950 196 R CB 1.756 32.042 30.300 -0.023 0.000 1.165 196 R HN 0.469 nan 8.270 nan 0.000 0.474 197 L N 1.137 121.994 121.223 -0.610 0.000 2.446 197 L HA 0.501 4.841 4.340 -0.000 0.000 0.268 197 L C -1.284 175.280 176.870 -0.510 0.000 0.975 197 L CA -0.240 54.063 54.840 -0.896 0.000 0.848 197 L CB 1.576 42.519 42.059 -1.859 0.000 1.225 197 L HN 0.530 nan 8.230 nan 0.000 0.410 198 R N 4.144 124.449 120.500 -0.326 0.000 2.387 198 R HA 0.835 5.175 4.340 -0.000 0.000 0.314 198 R C -0.986 175.215 176.300 -0.164 0.000 0.958 198 R CA -0.506 55.463 56.100 -0.219 0.000 0.846 198 R CB 1.560 31.766 30.300 -0.157 0.000 1.147 198 R HN 0.642 nan 8.270 nan 0.000 0.447 199 V N 0.318 120.171 119.914 -0.103 0.000 3.155 199 V HA 0.643 4.763 4.120 -0.000 0.000 0.313 199 V C 0.040 176.162 176.094 0.047 0.000 1.162 199 V CA -0.989 61.290 62.300 -0.035 0.000 1.048 199 V CB 1.687 33.567 31.823 0.096 0.000 1.092 199 V HN 0.840 nan 8.190 nan 0.000 0.447 200 S N 0.857 116.618 115.700 0.101 0.000 2.593 200 S HA 0.563 5.033 4.470 -0.000 0.000 0.269 200 S C 1.346 176.083 174.600 0.229 0.000 1.334 200 S CA 0.143 58.425 58.200 0.137 0.000 1.015 200 S CB 1.103 64.386 63.200 0.139 0.000 0.912 200 S HN 1.955 nan 8.310 nan 0.000 0.541 201 A N 2.468 125.397 122.820 0.182 0.000 1.883 201 A HA -0.034 4.286 4.320 -0.000 0.000 0.217 201 A C 2.305 180.044 177.584 0.259 0.000 1.186 201 A CA 2.219 54.390 52.037 0.224 0.000 0.624 201 A CB -2.021 17.072 19.000 0.155 0.000 0.822 201 A HN 0.929 nan 8.150 nan 0.000 0.444 202 T N -0.827 113.849 114.554 0.205 0.000 2.635 202 T HA -0.204 4.146 4.350 -0.000 0.000 0.267 202 T C 1.611 176.433 174.700 0.204 0.000 1.040 202 T CA 1.749 63.952 62.100 0.171 0.000 1.156 202 T CB -0.473 68.484 68.868 0.147 0.000 0.863 202 T HN 0.455 nan 8.240 nan 0.000 0.430 203 F N 0.561 120.608 119.950 0.161 0.000 2.126 203 F HA -0.123 4.404 4.527 -0.000 0.000 0.299 203 F C 2.247 178.238 175.800 0.318 0.000 1.096 203 F CA 1.472 59.597 58.000 0.209 0.000 1.255 203 F CB -0.208 38.923 39.000 0.218 0.000 0.997 203 F HN 0.344 nan 8.300 nan 0.000 0.479 204 W N 1.153 122.639 121.300 0.311 0.000 2.467 204 W HA -0.123 4.537 4.660 -0.001 0.000 0.275 204 W C 1.354 177.935 176.519 0.103 0.000 1.239 204 W CA 1.083 58.542 57.345 0.190 0.000 1.266 204 W CB -0.378 29.109 29.460 0.045 0.000 1.112 204 W HN 0.155 nan 8.180 nan 0.000 0.576 205 Q N 0.454 120.205 119.800 -0.081 0.000 2.482 205 Q HA -0.074 4.266 4.340 -0.000 0.000 0.209 205 Q C 0.357 176.247 176.000 -0.184 0.000 0.961 205 Q CA 0.214 55.905 55.803 -0.186 0.000 0.945 205 Q CB -0.278 28.461 28.738 0.001 0.000 1.012 205 Q HN -0.017 nan 8.270 nan 0.000 0.515 206 N N 1.336 119.928 118.700 -0.180 0.000 2.469 206 N HA 0.094 4.834 4.740 -0.000 0.000 0.239 206 N C -2.201 173.223 175.510 -0.143 0.000 1.053 206 N CA -2.156 50.800 53.050 -0.158 0.000 0.937 206 N CB 1.279 39.644 38.487 -0.203 0.000 1.163 206 N HN -0.143 nan 8.380 nan 0.000 0.509 207 P HA -0.077 nan 4.420 nan 0.000 0.222 207 P C 0.900 178.262 177.300 0.104 0.000 1.142 207 P CA 1.040 64.123 63.100 -0.030 0.000 0.788 207 P CB 0.336 31.998 31.700 -0.063 0.000 0.767 208 R N -1.387 119.140 120.500 0.045 0.000 2.115 208 R HA 0.030 4.369 4.340 -0.000 0.000 0.226 208 R C 0.418 176.802 176.300 0.141 0.000 1.100 208 R CA 0.422 56.586 56.100 0.107 0.000 0.980 208 R CB -0.408 29.900 30.300 0.014 0.000 0.875 208 R HN 0.256 nan 8.270 nan 0.000 0.445 209 N N 1.438 120.122 118.700 -0.028 0.000 2.497 209 N HA -0.053 4.687 4.740 -0.000 0.000 0.268 209 N C -0.757 174.679 175.510 -0.123 0.000 1.171 209 N CA 0.510 53.439 53.050 -0.202 0.000 0.948 209 N CB 0.566 38.719 38.487 -0.557 0.000 1.069 209 N HN 0.213 nan 8.380 nan 0.000 0.460 210 H N 2.617 121.386 119.070 -0.502 0.000 2.466 210 H HA 0.351 4.907 4.556 -0.000 0.000 0.338 210 H C -1.185 173.814 175.328 -0.548 0.000 1.091 210 H CA -0.495 55.132 56.048 -0.702 0.000 1.207 210 H CB 0.539 29.723 29.762 -0.963 0.000 1.466 210 H HN 0.275 nan 8.280 nan 0.000 0.493 211 F N 4.044 123.657 119.950 -0.562 0.000 2.493 211 F HA 0.472 4.998 4.527 -0.000 0.000 0.329 211 F C 0.366 175.988 175.800 -0.297 0.000 1.126 211 F CA -0.790 57.118 58.000 -0.154 0.000 0.937 211 F CB 1.533 40.636 39.000 0.171 0.000 1.146 211 F HN 0.311 nan 8.300 nan 0.000 0.442 212 R N 2.105 122.670 120.500 0.109 0.000 2.575 212 R HA 0.566 4.906 4.340 -0.000 0.000 0.293 212 R C -1.724 174.610 176.300 0.056 0.000 0.983 212 R CA -0.493 55.619 56.100 0.020 0.000 0.887 212 R CB 1.892 32.179 30.300 -0.022 0.000 1.184 212 R HN 0.873 nan 8.270 nan 0.000 0.445 213 c N 4.548 123.018 118.600 -0.217 0.000 2.255 213 c HA 0.421 4.991 4.570 -0.000 0.000 0.326 213 c C -0.203 173.716 174.090 -0.286 0.000 1.258 213 c CA -0.268 55.720 56.329 -0.567 0.000 1.676 213 c CB 0.663 42.668 42.510 -0.840 0.000 2.314 213 c HN 0.863 nan 8.230 nan 0.000 0.509 214 Q N 4.425 124.112 119.800 -0.188 0.000 2.333 214 Q HA 0.728 5.068 4.340 -0.000 0.000 0.267 214 Q C -1.643 174.294 176.000 -0.105 0.000 1.012 214 Q CA -0.475 55.255 55.803 -0.122 0.000 0.824 214 Q CB 1.799 30.481 28.738 -0.094 0.000 1.290 214 Q HN 0.677 nan 8.270 nan 0.000 0.449 215 V N 4.089 123.932 119.914 -0.118 0.000 2.444 215 V HA 0.265 4.385 4.120 -0.000 0.000 0.294 215 V C -0.739 175.279 176.094 -0.126 0.000 1.022 215 V CA -0.694 61.534 62.300 -0.119 0.000 0.850 215 V CB 1.698 33.434 31.823 -0.145 0.000 0.992 215 V HN 0.813 nan 8.190 nan 0.000 0.426 216 Q N 4.107 123.824 119.800 -0.138 0.000 2.278 216 Q HA 0.518 4.858 4.340 -0.000 0.000 0.257 216 Q C -1.335 174.451 176.000 -0.358 0.000 0.928 216 Q CA -0.276 55.367 55.803 -0.266 0.000 0.932 216 Q CB 1.342 29.907 28.738 -0.287 0.000 1.221 216 Q HN 0.634 nan 8.270 nan 0.000 0.434 217 F N 4.636 124.273 119.950 -0.523 0.000 2.458 217 F HA 0.464 4.991 4.527 -0.000 0.000 0.336 217 F C -1.779 173.681 175.800 -0.568 0.000 1.114 217 F CA -0.827 56.913 58.000 -0.433 0.000 0.987 217 F CB 0.852 39.703 39.000 -0.249 0.000 1.130 217 F HN 0.544 nan 8.300 nan 0.000 0.458 218 Y N 5.441 125.084 120.300 -1.094 0.000 2.385 218 Y HA 0.573 5.123 4.550 -0.000 0.000 0.341 218 Y C 0.648 175.894 175.900 -1.090 0.000 0.965 218 Y CA -0.117 57.473 58.100 -0.851 0.000 1.180 218 Y CB 1.306 39.296 38.460 -0.783 0.000 1.139 218 Y HN 0.798 nan 8.280 nan 0.000 0.502 219 G N 2.408 110.831 108.800 -0.629 0.000 3.356 219 G HA2 0.471 4.430 3.960 -0.000 0.000 0.178 219 G HA3 0.471 4.430 3.960 -0.000 0.000 0.178 219 G C -0.548 174.316 174.900 -0.061 0.000 1.175 219 G CA -0.926 43.985 45.100 -0.315 0.000 0.840 219 G HN 0.409 nan 8.290 nan 0.000 0.658 220 L N 1.386 122.596 121.223 -0.022 0.000 2.464 220 L HA 0.393 4.733 4.340 -0.000 0.000 0.264 220 L C 1.012 177.873 176.870 -0.015 0.000 1.199 220 L CA -0.461 54.367 54.840 -0.020 0.000 0.818 220 L CB 1.249 43.263 42.059 -0.076 0.000 1.102 220 L HN 0.605 nan 8.230 nan 0.000 0.473 221 S N -0.598 115.109 115.700 0.012 0.000 2.758 221 S HA 0.163 4.632 4.470 -0.000 0.000 0.292 221 S C 0.719 175.327 174.600 0.013 0.000 1.131 221 S CA -0.722 57.489 58.200 0.018 0.000 0.997 221 S CB 1.574 64.797 63.200 0.038 0.000 1.111 221 S HN 0.724 nan 8.310 nan 0.000 0.552 222 E N 0.469 120.679 120.200 0.016 0.000 2.160 222 E HA -0.260 4.090 4.350 -0.000 0.000 0.195 222 E C 1.468 178.086 176.600 0.030 0.000 0.991 222 E CA 1.259 57.669 56.400 0.018 0.000 0.810 222 E CB -0.177 29.533 29.700 0.017 0.000 0.742 222 E HN 0.642 nan 8.360 nan 0.000 0.466 223 N N 1.048 119.769 118.700 0.034 0.000 2.354 223 N HA -0.079 4.661 4.740 -0.000 0.000 0.179 223 N C -0.285 175.259 175.510 0.056 0.000 1.021 223 N CA 0.439 53.513 53.050 0.041 0.000 0.887 223 N CB -0.027 38.482 38.487 0.036 0.000 0.974 223 N HN 0.092 nan 8.380 nan 0.000 0.437 224 D N 1.255 121.693 120.400 0.063 0.000 2.455 224 D HA -0.049 4.590 4.640 -0.000 0.000 0.241 224 D C -0.021 176.357 176.300 0.129 0.000 1.138 224 D CA 0.335 54.390 54.000 0.093 0.000 0.877 224 D CB 0.800 41.656 40.800 0.093 0.000 1.187 224 D HN 0.205 nan 8.370 nan 0.000 0.451 225 E N 1.713 122.002 120.200 0.149 0.000 2.301 225 E HA 0.251 4.601 4.350 -0.000 0.000 0.275 225 E C -1.300 175.479 176.600 0.299 0.000 1.030 225 E CA -0.489 56.011 56.400 0.166 0.000 0.852 225 E CB 0.817 30.577 29.700 0.100 0.000 1.060 225 E HN 0.369 nan 8.360 nan 0.000 0.401 226 W N 4.158 125.461 121.300 0.006 0.000 3.097 226 W HA 0.309 4.969 4.660 -0.000 0.000 0.335 226 W C -0.852 175.668 176.519 0.001 0.000 1.114 226 W CA -0.367 56.979 57.345 0.001 0.000 1.231 226 W CB 2.017 31.477 29.460 0.001 0.000 1.388 226 W HN 0.656 nan 8.180 nan 0.000 0.485 227 T N 0.170 114.429 114.554 -0.491 0.000 3.403 227 T HA 0.116 4.466 4.350 -0.000 0.000 0.308 227 T C -0.284 174.142 174.700 -0.457 0.000 0.952 227 T CA -0.203 61.701 62.100 -0.326 0.000 0.970 227 T CB 0.450 69.204 68.868 -0.190 0.000 1.189 227 T HN 0.454 nan 8.240 nan 0.000 0.528 228 Q N 0.684 119.954 119.800 -0.882 0.000 2.227 228 Q HA 0.291 4.631 4.340 -0.000 0.000 0.245 228 Q C 0.284 176.209 176.000 -0.125 0.000 0.926 228 Q CA -0.565 54.926 55.803 -0.521 0.000 0.895 228 Q CB 1.082 29.402 28.738 -0.695 0.000 1.230 228 Q HN 0.024 nan 8.270 nan 0.000 0.450 229 D N 2.097 122.484 120.400 -0.022 0.000 2.116 229 D HA -0.174 4.466 4.640 -0.000 0.000 0.193 229 D C 0.362 176.756 176.300 0.158 0.000 0.998 229 D CA 1.263 55.301 54.000 0.064 0.000 0.836 229 D CB -0.076 40.751 40.800 0.045 0.000 0.951 229 D HN 0.588 nan 8.370 nan 0.000 0.449 230 R N 0.891 121.521 120.500 0.216 0.000 2.827 230 R HA 0.366 4.706 4.340 -0.000 0.000 0.269 230 R C 0.136 176.622 176.300 0.311 0.000 1.048 230 R CA -0.377 55.872 56.100 0.247 0.000 1.173 230 R CB 0.373 30.833 30.300 0.266 0.000 1.070 230 R HN -0.118 nan 8.270 nan 0.000 0.498 231 A N 1.794 124.708 122.820 0.158 0.000 2.531 231 A HA 0.020 4.340 4.320 -0.000 0.000 0.236 231 A C 0.140 177.655 177.584 -0.115 0.000 1.062 231 A CA -0.149 51.921 52.037 0.056 0.000 0.760 231 A CB 0.114 19.117 19.000 0.005 0.000 0.995 231 A HN 0.777 nan 8.150 nan 0.000 0.501 232 K N 2.389 122.574 120.400 -0.358 0.000 2.451 232 K HA 0.156 4.475 4.320 -0.000 0.000 0.280 232 K C -2.248 173.954 176.600 -0.663 0.000 1.020 232 K CA -1.192 54.456 56.287 -1.065 0.000 1.008 232 K CB 0.330 32.395 32.500 -0.726 0.000 0.917 232 K HN 0.330 nan 8.250 nan 0.000 0.478 233 P HA -0.004 nan 4.420 nan 0.000 0.231 233 P C -0.555 176.684 177.300 -0.101 0.000 1.756 233 P CA -0.300 62.600 63.100 -0.333 0.000 0.990 233 P CB -0.165 31.326 31.700 -0.348 0.000 1.973 234 V N -1.676 118.175 119.914 -0.105 0.000 3.214 234 V HA 0.391 4.510 4.120 -0.000 0.000 0.306 234 V C 0.556 176.679 176.094 0.048 0.000 1.078 234 V CA -0.421 61.853 62.300 -0.043 0.000 1.077 234 V CB 0.102 31.879 31.823 -0.075 0.000 1.121 234 V HN 0.066 nan 8.190 nan 0.000 0.468 235 T N 4.244 118.775 114.554 -0.038 0.000 2.908 235 T HA 0.380 4.730 4.350 -0.000 0.000 0.301 235 T C -0.026 174.617 174.700 -0.095 0.000 1.019 235 T CA 0.425 62.441 62.100 -0.141 0.000 1.152 235 T CB -0.299 68.478 68.868 -0.152 0.000 0.966 235 T HN 1.049 nan 8.240 nan 0.000 0.540 236 Q N 1.895 121.634 119.800 -0.100 0.000 2.687 236 Q HA 0.581 4.921 4.340 -0.000 0.000 0.295 236 Q C -1.728 174.199 176.000 -0.120 0.000 0.920 236 Q CA -1.045 54.708 55.803 -0.083 0.000 0.766 236 Q CB 1.197 29.924 28.738 -0.018 0.000 1.467 236 Q HN 0.500 nan 8.270 nan 0.000 0.415 237 I N 1.549 122.051 120.570 -0.113 0.000 2.354 237 I HA 0.503 4.672 4.170 -0.000 0.000 0.292 237 I C -0.910 175.149 176.117 -0.097 0.000 0.989 237 I CA -1.164 60.062 61.300 -0.122 0.000 1.188 237 I CB 1.938 39.860 38.000 -0.130 0.000 1.342 237 I HN 0.379 nan 8.210 nan 0.000 0.457 238 V N 5.302 125.157 119.914 -0.098 0.000 2.531 238 V HA 0.567 4.687 4.120 -0.000 0.000 0.301 238 V C -0.181 175.853 176.094 -0.100 0.000 1.034 238 V CA -0.417 61.831 62.300 -0.086 0.000 0.865 238 V CB 1.740 33.516 31.823 -0.078 0.000 0.995 238 V HN 0.878 nan 8.190 nan 0.000 0.424 239 S N 3.041 118.685 115.700 -0.094 0.000 2.627 239 S HA 1.006 5.475 4.470 -0.000 0.000 0.283 239 S C -0.628 173.925 174.600 -0.080 0.000 1.127 239 S CA -0.391 57.745 58.200 -0.107 0.000 0.863 239 S CB 2.468 65.593 63.200 -0.125 0.000 1.121 239 S HN 1.539 nan 8.310 nan 0.000 0.479 240 A N 0.680 123.447 122.820 -0.088 0.000 2.539 240 A HA 0.875 5.195 4.320 -0.000 0.000 0.296 240 A C -0.882 176.671 177.584 -0.052 0.000 1.073 240 A CA -0.822 51.180 52.037 -0.058 0.000 0.700 240 A CB 1.504 20.463 19.000 -0.070 0.000 1.296 240 A HN 1.079 nan 8.150 nan 0.000 0.405 241 E N 0.097 120.290 120.200 -0.011 0.000 2.433 241 E HA 0.847 5.197 4.350 -0.000 0.000 0.273 241 E C -0.716 175.904 176.600 0.033 0.000 0.950 241 E CA -0.974 55.400 56.400 -0.044 0.000 0.796 241 E CB 2.211 31.869 29.700 -0.070 0.000 1.330 241 E HN 1.521 nan 8.360 nan 0.000 0.455 242 A N 0.606 123.421 122.820 -0.007 0.000 2.594 242 A HA 0.612 4.931 4.320 -0.000 0.000 0.295 242 A C -2.211 175.460 177.584 0.144 0.000 1.071 242 A CA -0.891 51.261 52.037 0.191 0.000 0.685 242 A CB 0.838 20.011 19.000 0.289 0.000 1.285 242 A HN 0.567 nan 8.150 nan 0.000 0.405 243 W N 0.566 121.996 121.300 0.217 0.000 2.639 243 W HA 0.587 5.247 4.660 -0.000 0.000 0.347 243 W C 0.891 177.306 176.519 -0.174 0.000 1.067 243 W CA 0.140 57.579 57.345 0.157 0.000 1.218 243 W CB 1.506 31.020 29.460 0.089 0.000 1.393 243 W HN 1.122 nan 8.180 nan 0.000 0.557 244 G N 1.898 110.713 108.800 0.026 0.000 2.562 244 G HA2 0.312 4.272 3.960 -0.000 0.000 0.233 244 G HA3 0.312 4.272 3.960 -0.000 0.000 0.233 244 G C -0.645 173.856 174.900 -0.665 0.000 1.266 244 G CA -0.362 44.339 45.100 -0.666 0.000 0.852 244 G HN 0.475 nan 8.290 nan 0.000 0.581 245 R N 1.071 120.954 120.500 -1.028 0.000 2.564 245 R HA 0.592 4.932 4.340 -0.000 0.000 0.284 245 R C -0.365 175.757 176.300 -0.297 0.000 1.031 245 R CA -0.536 55.297 56.100 -0.445 0.000 0.904 245 R CB 1.503 31.676 30.300 -0.212 0.000 1.199 245 R HN 0.720 nan 8.270 nan 0.000 0.443 246 A N 0.000 122.738 122.820 -0.136 0.000 2.254 246 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 246 A CA 0.000 52.004 52.037 -0.056 0.000 0.836 246 A CB 0.000 18.970 19.000 -0.049 0.000 0.831 246 A HN 0.000 nan 8.150 nan 0.000 0.486