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 3mbe_1_H DATA FIRST_RESID 3 DATA SEQUENCE AVTQSPRSKV AVTGGKVTLS cHQTNNHXXX XXXXDYMYWY RQDTGHGLRL DATA SEQUENCE IHYSYVXXXX ADSTEKGDIP XDGYKASRPX SQENFSLILE LASLSQTAVY DATA SEQUENCE FcASSWDRXA GNTLYFGEGS RLIVVEDLRN VTPPKVSLFE PSKAEIANKQ DATA SEQUENCE KATLVcLARG FFPDHVELSW WVNGKEVHSG VCTDPQAYKE SNYSYSLSSR DATA SEQUENCE LRVSATFWHN PRNHFRcQVQ FHGLSEEDKW PEGSPKPVTQ NISAEAWGRA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.608 177.584 0.040 0.000 1.274 3 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 3 A CB 0.000 18.988 19.000 -0.019 0.000 0.831 4 V N 1.889 121.844 119.914 0.068 0.000 2.488 4 V HA 0.577 4.698 4.120 0.002 0.000 0.277 4 V C 0.247 176.401 176.094 0.100 0.000 1.046 4 V CA 0.698 63.049 62.300 0.085 0.000 0.986 4 V CB 0.781 32.663 31.823 0.100 0.000 0.989 4 V HN 1.122 nan 8.190 nan 0.000 0.475 5 T N 2.922 117.548 114.554 0.120 0.000 3.011 5 T HA 0.599 4.950 4.350 0.002 0.000 0.303 5 T C -0.754 174.025 174.700 0.132 0.000 0.997 5 T CA -0.946 61.225 62.100 0.118 0.000 1.007 5 T CB 1.466 70.402 68.868 0.114 0.000 1.017 5 T HN 0.618 nan 8.240 nan 0.000 0.443 6 Q N 1.591 121.463 119.800 0.121 0.000 2.195 6 Q HA 0.849 5.190 4.340 0.002 0.000 0.250 6 Q C -0.453 175.629 176.000 0.136 0.000 0.988 6 Q CA -1.203 54.698 55.803 0.165 0.000 0.911 6 Q CB 1.769 30.626 28.738 0.198 0.000 1.258 6 Q HN 0.932 nan 8.270 nan 0.000 0.475 7 S N -0.969 114.821 115.700 0.151 0.000 2.578 7 S HA 0.407 4.878 4.470 0.002 0.000 0.285 7 S C -3.039 171.613 174.600 0.087 0.000 1.126 7 S CA -1.270 56.989 58.200 0.100 0.000 0.878 7 S CB 1.176 64.418 63.200 0.070 0.000 1.091 7 S HN 0.410 nan 8.310 nan 0.000 0.450 8 P HA 0.298 nan 4.420 nan 0.000 0.271 8 P C 0.167 177.512 177.300 0.075 0.000 1.218 8 P CA -0.438 62.696 63.100 0.056 0.000 0.780 8 P CB 0.533 32.256 31.700 0.038 0.000 0.901 9 R N 0.148 120.694 120.500 0.076 0.000 2.323 9 R HA 0.135 4.476 4.340 0.002 0.000 0.198 9 R C 0.714 177.064 176.300 0.083 0.000 0.988 9 R CA 0.498 56.643 56.100 0.075 0.000 1.041 9 R CB -0.326 30.022 30.300 0.081 0.000 0.926 9 R HN 0.590 nan 8.270 nan 0.000 0.476 10 S N -0.107 115.652 115.700 0.098 0.000 2.606 10 S HA 0.427 4.898 4.470 0.002 0.000 0.290 10 S C -1.931 172.720 174.600 0.085 0.000 1.103 10 S CA -0.900 57.370 58.200 0.115 0.000 0.870 10 S CB 1.361 64.701 63.200 0.233 0.000 1.077 10 S HN 0.113 nan 8.310 nan 0.000 0.448 11 K N 2.264 122.701 120.400 0.062 0.000 2.546 11 K HA 0.771 5.092 4.320 0.002 0.000 0.264 11 K C -2.110 174.500 176.600 0.017 0.000 0.937 11 K CA -0.566 55.739 56.287 0.030 0.000 0.833 11 K CB 1.999 34.511 32.500 0.020 0.000 1.378 11 K HN 0.524 nan 8.250 nan 0.000 0.432 12 V N 2.035 121.947 119.914 -0.003 0.000 2.487 12 V HA 0.913 5.034 4.120 0.002 0.000 0.298 12 V C -0.792 175.307 176.094 0.008 0.000 1.028 12 V CA -0.594 61.700 62.300 -0.010 0.000 0.860 12 V CB 1.172 32.971 31.823 -0.040 0.000 0.991 12 V HN 0.899 nan 8.190 nan 0.000 0.427 13 A N 3.908 126.739 122.820 0.018 0.000 2.475 13 A HA 0.879 5.200 4.320 0.002 0.000 0.301 13 A C -0.630 176.977 177.584 0.039 0.000 1.059 13 A CA -0.654 51.398 52.037 0.025 0.000 0.710 13 A CB 1.776 20.784 19.000 0.014 0.000 1.288 13 A HN 0.669 nan 8.150 nan 0.000 0.408 14 V N 1.553 121.493 119.914 0.043 0.000 2.963 14 V HA 0.264 4.385 4.120 0.002 0.000 0.306 14 V C 1.231 177.347 176.094 0.037 0.000 1.077 14 V CA 0.362 62.691 62.300 0.049 0.000 1.124 14 V CB 0.949 32.799 31.823 0.045 0.000 0.987 14 V HN 1.052 nan 8.190 nan 0.000 0.487 15 T N 0.624 115.204 114.554 0.044 0.000 2.817 15 T HA 0.470 4.821 4.350 0.002 0.000 0.295 15 T C 0.973 175.684 174.700 0.018 0.000 0.958 15 T CA 0.264 62.383 62.100 0.033 0.000 1.157 15 T CB 0.611 69.504 68.868 0.042 0.000 0.898 15 T HN 1.884 nan 8.240 nan 0.000 0.536 16 G N 1.825 110.628 108.800 0.004 0.000 2.154 16 G HA2 0.106 4.067 3.960 0.002 0.000 0.186 16 G HA3 0.106 4.067 3.960 0.002 0.000 0.186 16 G C 0.215 175.110 174.900 -0.008 0.000 1.000 16 G CA -0.354 44.743 45.100 -0.004 0.000 0.664 16 G HN 1.257 nan 8.290 nan 0.000 0.513 17 G N -0.603 108.191 108.800 -0.010 0.000 2.537 17 G HA2 0.616 4.576 3.960 0.002 0.000 0.323 17 G HA3 0.616 4.576 3.960 0.002 0.000 0.323 17 G C -0.467 174.416 174.900 -0.029 0.000 1.207 17 G CA -0.517 44.575 45.100 -0.013 0.000 0.976 17 G HN 0.365 nan 8.290 nan 0.000 0.487 18 K N 0.890 121.271 120.400 -0.032 0.000 2.268 18 K HA 0.450 4.771 4.320 0.002 0.000 0.276 18 K C -0.513 176.056 176.600 -0.053 0.000 1.080 18 K CA -0.394 55.864 56.287 -0.048 0.000 0.910 18 K CB 0.647 33.120 32.500 -0.044 0.000 1.163 18 K HN 0.198 nan 8.250 nan 0.000 0.465 19 V N 3.147 123.019 119.914 -0.070 0.000 2.509 19 V HA 0.317 4.438 4.120 0.002 0.000 0.284 19 V C -0.084 175.938 176.094 -0.120 0.000 1.047 19 V CA -0.647 61.605 62.300 -0.081 0.000 0.952 19 V CB 1.541 33.314 31.823 -0.082 0.000 0.988 19 V HN 0.746 nan 8.190 nan 0.000 0.469 20 T N 5.625 120.110 114.554 -0.115 0.000 3.068 20 T HA 0.467 4.818 4.350 0.002 0.000 0.364 20 T C -0.379 174.233 174.700 -0.147 0.000 1.161 20 T CA -0.344 61.672 62.100 -0.141 0.000 1.155 20 T CB 0.273 69.085 68.868 -0.094 0.000 1.060 20 T HN 0.396 nan 8.240 nan 0.000 0.513 21 L N 2.212 123.281 121.223 -0.257 0.000 2.360 21 L HA 0.445 4.786 4.340 0.002 0.000 0.276 21 L C 0.736 177.531 176.870 -0.126 0.000 1.121 21 L CA -0.187 54.513 54.840 -0.233 0.000 0.845 21 L CB 0.666 42.419 42.059 -0.510 0.000 1.143 21 L HN 0.487 nan 8.230 nan 0.000 0.452 22 S N 1.449 117.199 115.700 0.084 0.000 2.681 22 S HA 0.612 5.083 4.470 0.002 0.000 0.299 22 S C -0.803 174.037 174.600 0.400 0.000 1.113 22 S CA -0.552 57.767 58.200 0.198 0.000 1.013 22 S CB 2.052 65.330 63.200 0.129 0.000 1.076 22 S HN 0.732 nan 8.310 nan 0.000 0.534 23 c N 2.408 121.248 118.600 0.402 0.000 2.985 23 c HA 0.707 5.278 4.570 0.002 0.000 0.314 23 c C -1.758 172.503 174.090 0.285 0.000 1.215 23 c CA -0.389 56.132 56.329 0.320 0.000 1.414 23 c CB 1.495 44.131 42.510 0.209 0.000 1.842 23 c HN 1.018 nan 8.230 nan 0.000 0.477 24 H N 4.777 123.913 119.070 0.110 0.000 3.083 24 H HA 0.404 4.961 4.556 0.001 0.000 0.339 24 H C -1.768 173.595 175.328 0.057 0.000 1.020 24 H CA 0.066 56.165 56.048 0.085 0.000 1.360 24 H CB 2.004 31.809 29.762 0.073 0.000 1.811 24 H HN 0.908 nan 8.280 nan 0.000 0.493 25 Q N 3.815 123.397 119.800 -0.363 0.000 2.365 25 Q HA 0.348 4.689 4.340 0.002 0.000 0.269 25 Q C -1.185 174.625 176.000 -0.316 0.000 1.061 25 Q CA -0.728 54.951 55.803 -0.207 0.000 0.816 25 Q CB 1.983 30.663 28.738 -0.096 0.000 1.325 25 Q HN 0.690 nan 8.270 nan 0.000 0.446 26 T N 2.445 116.907 114.554 -0.153 0.000 3.316 26 T HA 0.307 4.658 4.350 0.002 0.000 0.253 26 T C -0.125 174.484 174.700 -0.151 0.000 0.995 26 T CA -0.485 61.543 62.100 -0.121 0.000 1.031 26 T CB -0.274 68.587 68.868 -0.012 0.000 1.125 26 T HN 0.487 nan 8.240 nan 0.000 0.539 27 N N 2.014 120.567 118.700 -0.245 0.000 2.184 27 N HA 0.115 4.856 4.740 0.002 0.000 0.206 27 N C 0.560 175.830 175.510 -0.399 0.000 1.151 27 N CA -0.172 52.620 53.050 -0.429 0.000 0.878 27 N CB 0.067 38.036 38.487 -0.862 0.000 1.014 27 N HN 0.510 nan 8.380 nan 0.000 0.512 28 N N 1.000 119.592 118.700 -0.180 0.000 2.716 28 N HA -0.217 4.524 4.740 0.002 0.000 0.250 28 N C -0.816 174.810 175.510 0.194 0.000 1.033 28 N CA 0.478 53.518 53.050 -0.017 0.000 0.727 28 N CB -0.902 37.558 38.487 -0.045 0.000 0.950 28 N HN 0.545 nan 8.380 nan 0.000 0.541 38 Y N 1.400 121.668 120.300 -0.053 0.000 2.309 38 Y HA 0.584 5.135 4.550 0.001 0.000 0.327 38 Y C 0.769 176.440 175.900 -0.382 0.000 1.172 38 Y CA 0.300 58.256 58.100 -0.240 0.000 1.280 38 Y CB 0.838 39.142 38.460 -0.260 0.000 1.234 38 Y HN -0.265 nan 8.280 nan 0.000 0.512 39 M N 3.168 122.475 119.600 -0.489 0.000 2.550 39 M HA 0.487 4.968 4.480 0.002 0.000 0.292 39 M C -1.740 174.230 176.300 -0.550 0.000 1.221 39 M CA -0.871 54.157 55.300 -0.454 0.000 0.873 39 M CB 2.746 35.154 32.600 -0.320 0.000 1.727 39 M HN 0.508 nan 8.290 nan 0.000 0.459 40 Y N -1.059 119.290 120.300 0.082 0.000 2.581 40 Y HA 0.559 5.110 4.550 0.001 0.000 0.345 40 Y C -1.488 174.408 175.900 -0.006 0.000 1.036 40 Y CA -0.808 57.348 58.100 0.093 0.000 1.042 40 Y CB 1.603 39.959 38.460 -0.175 0.000 1.289 40 Y HN 0.638 nan 8.280 nan 0.000 0.471 41 W N 1.922 123.347 121.300 0.209 0.000 2.554 41 W HA 0.592 5.254 4.660 0.002 0.000 0.324 41 W C -1.378 175.108 176.519 -0.055 0.000 1.018 41 W CA -0.557 56.852 57.345 0.106 0.000 1.243 41 W CB 1.080 30.547 29.460 0.012 0.000 1.345 41 W HN 0.427 nan 8.180 nan 0.000 0.441 42 Y N 1.775 122.402 120.300 0.545 0.000 2.618 42 Y HA 0.695 5.246 4.550 0.001 0.000 0.326 42 Y C 0.412 176.559 175.900 0.412 0.000 1.168 42 Y CA -1.275 57.058 58.100 0.387 0.000 1.269 42 Y CB 1.460 40.107 38.460 0.311 0.000 1.388 42 Y HN 0.293 nan 8.280 nan 0.000 0.528 43 R N 0.578 121.319 120.500 0.402 0.000 2.584 43 R HA 0.466 4.807 4.340 0.002 0.000 0.276 43 R C -1.883 174.462 176.300 0.076 0.000 1.046 43 R CA -1.026 55.155 56.100 0.135 0.000 0.906 43 R CB 1.731 32.022 30.300 -0.015 0.000 1.215 43 R HN 0.707 nan 8.270 nan 0.000 0.449 44 Q N 2.658 122.473 119.800 0.024 0.000 2.368 44 Q HA 0.241 4.582 4.340 0.002 0.000 0.263 44 Q C -1.214 174.802 176.000 0.027 0.000 1.009 44 Q CA -0.636 55.182 55.803 0.025 0.000 0.818 44 Q CB 1.440 30.215 28.738 0.060 0.000 1.239 44 Q HN 0.614 nan 8.270 nan 0.000 0.464 45 D N 2.379 122.845 120.400 0.110 0.000 2.228 45 D HA 0.123 4.764 4.640 0.002 0.000 0.247 45 D C -0.261 176.158 176.300 0.198 0.000 0.995 45 D CA -0.229 53.869 54.000 0.163 0.000 0.903 45 D CB 1.555 42.514 40.800 0.264 0.000 1.205 45 D HN 0.755 nan 8.370 nan 0.000 0.459 46 T N -0.867 113.734 114.554 0.079 0.000 2.452 46 T HA -0.113 4.238 4.350 0.002 0.000 0.437 46 T C 1.063 175.818 174.700 0.091 0.000 1.090 46 T CA 0.116 62.240 62.100 0.041 0.000 3.910 46 T CB -1.588 67.263 68.868 -0.029 0.000 0.584 46 T HN 0.754 nan 8.240 nan 0.000 0.203 47 G N 3.833 112.683 108.800 0.083 0.000 2.098 47 G HA2 -0.221 3.740 3.960 0.002 0.000 0.252 47 G HA3 -0.221 3.740 3.960 0.002 0.000 0.252 47 G C 0.476 175.462 174.900 0.143 0.000 0.785 47 G CA 0.611 45.756 45.100 0.075 0.000 1.123 47 G HN 1.812 nan 8.290 nan 0.000 0.375 48 H N 0.005 119.057 119.070 -0.030 0.000 3.038 48 H HA 0.452 5.009 4.556 0.002 0.000 0.238 48 H C 0.660 175.965 175.328 -0.038 0.000 1.246 48 H CA -0.027 56.005 56.048 -0.028 0.000 0.966 48 H CB -0.127 29.629 29.762 -0.011 0.000 2.394 48 H HN 1.715 nan 8.280 nan 0.000 0.633 49 G N 0.819 109.486 108.800 -0.221 0.000 2.662 49 G HA2 -0.104 3.857 3.960 0.002 0.000 0.686 49 G HA3 -0.104 3.857 3.960 0.002 0.000 0.686 49 G C -1.428 173.306 174.900 -0.277 0.000 1.271 49 G CA -0.557 44.381 45.100 -0.269 0.000 0.816 49 G HN 0.279 nan 8.290 nan 0.000 0.608 50 L N 0.689 121.765 121.223 -0.245 0.000 2.350 50 L HA 0.701 5.042 4.340 0.002 0.000 0.275 50 L C 1.159 178.009 176.870 -0.034 0.000 1.099 50 L CA 0.035 54.785 54.840 -0.151 0.000 0.808 50 L CB 1.247 43.124 42.059 -0.303 0.000 1.149 50 L HN 0.604 nan 8.230 nan 0.000 0.442 51 R N 2.501 123.082 120.500 0.135 0.000 2.513 51 R HA 0.476 4.817 4.340 0.002 0.000 0.301 51 R C -1.115 175.371 176.300 0.309 0.000 0.968 51 R CA -1.217 54.987 56.100 0.174 0.000 0.872 51 R CB 1.831 32.173 30.300 0.070 0.000 1.177 51 R HN 0.302 nan 8.270 nan 0.000 0.444 52 L N 3.728 125.130 121.223 0.298 0.000 2.485 52 L HA 0.078 4.419 4.340 0.002 0.000 0.275 52 L C 0.398 177.289 176.870 0.036 0.000 1.207 52 L CA 0.973 55.864 54.840 0.083 0.000 0.855 52 L CB 0.360 42.452 42.059 0.054 0.000 1.114 52 L HN 0.754 nan 8.230 nan 0.000 0.485 53 I N 2.291 122.852 120.570 -0.015 0.000 3.873 53 I HA 0.198 4.369 4.170 0.002 0.000 0.284 53 I C -0.138 175.806 176.117 -0.288 0.000 1.186 53 I CA -0.262 60.951 61.300 -0.145 0.000 1.362 53 I CB 0.181 38.044 38.000 -0.230 0.000 1.432 53 I HN 0.459 nan 8.210 nan 0.000 0.454 54 H N 0.162 119.375 119.070 0.239 0.000 2.974 54 H HA 0.441 4.998 4.556 0.001 0.000 0.366 54 H C -1.598 174.077 175.328 0.578 0.000 1.155 54 H CA -0.586 55.683 56.048 0.368 0.000 1.186 54 H CB 2.323 32.270 29.762 0.308 0.000 1.799 54 H HN -0.017 nan 8.280 nan 0.000 0.541 55 Y N -0.500 120.044 120.300 0.406 0.000 2.693 55 Y HA 0.726 5.277 4.550 0.001 0.000 0.331 55 Y C -0.498 175.367 175.900 -0.058 0.000 1.092 55 Y CA -1.571 56.634 58.100 0.175 0.000 1.131 55 Y CB 1.427 39.979 38.460 0.152 0.000 1.318 55 Y HN 0.473 nan 8.280 nan 0.000 0.510 56 S N 0.397 115.894 115.700 -0.337 0.000 2.590 56 S HA 0.348 4.819 4.470 0.002 0.000 0.286 56 S C -1.666 172.613 174.600 -0.536 0.000 1.147 56 S CA -0.613 57.225 58.200 -0.604 0.000 0.963 56 S CB -0.300 62.387 63.200 -0.855 0.000 1.124 56 S HN 1.078 nan 8.310 nan 0.000 0.458 57 Y N 3.190 123.171 120.300 -0.530 0.000 2.682 57 Y HA 0.760 5.311 4.550 0.002 0.000 0.251 57 Y C 0.018 175.649 175.900 -0.449 0.000 1.172 57 Y CA -0.333 57.354 58.100 -0.688 0.000 1.186 57 Y CB 0.046 37.857 38.460 -1.082 0.000 1.216 57 Y HN 0.577 nan 8.280 nan 0.000 0.540 64 D N -0.337 119.993 120.400 -0.116 0.000 3.068 64 D HA -0.132 4.509 4.640 0.002 0.000 0.218 64 D C 0.100 176.317 176.300 -0.139 0.000 1.145 64 D CA 2.071 56.014 54.000 -0.096 0.000 0.896 64 D CB -1.168 39.588 40.800 -0.073 0.000 1.105 64 D HN 1.028 nan 8.370 nan 0.000 0.423 65 S N -0.059 115.513 115.700 -0.213 0.000 2.707 65 S HA 0.518 4.989 4.470 0.002 0.000 0.312 65 S C -0.353 174.057 174.600 -0.317 0.000 1.116 65 S CA -0.242 57.788 58.200 -0.285 0.000 1.078 65 S CB 1.418 64.368 63.200 -0.417 0.000 0.997 65 S HN 0.036 nan 8.310 nan 0.000 0.477 66 T N 4.638 119.065 114.554 -0.212 0.000 2.859 66 T HA 0.554 4.905 4.350 0.002 0.000 0.281 66 T C -1.012 173.578 174.700 -0.184 0.000 1.005 66 T CA -0.705 61.302 62.100 -0.154 0.000 1.025 66 T CB 1.184 70.004 68.868 -0.079 0.000 0.977 66 T HN 0.587 nan 8.240 nan 0.000 0.458 67 E N 2.113 122.194 120.200 -0.199 0.000 2.256 67 E HA 0.291 4.642 4.350 0.002 0.000 0.268 67 E C -0.554 176.068 176.600 0.037 0.000 0.877 67 E CA -0.793 55.462 56.400 -0.243 0.000 0.757 67 E CB 2.179 31.457 29.700 -0.704 0.000 1.183 67 E HN 0.484 nan 8.360 nan 0.000 0.418 68 K N 0.817 121.315 120.400 0.165 0.000 2.380 68 K HA 0.282 4.603 4.320 0.002 0.000 0.267 68 K C 0.710 177.456 176.600 0.242 0.000 0.990 68 K CA 0.141 56.555 56.287 0.212 0.000 0.946 68 K CB 0.582 33.173 32.500 0.152 0.000 0.937 68 K HN 0.590 nan 8.250 nan 0.000 0.491 69 G N 0.662 109.513 108.800 0.085 0.000 2.890 69 G HA2 0.026 3.987 3.960 0.002 0.000 0.189 69 G HA3 0.026 3.987 3.960 0.002 0.000 0.189 69 G C 0.034 174.985 174.900 0.086 0.000 1.342 69 G CA -0.292 44.899 45.100 0.153 0.000 1.026 69 G HN 0.553 nan 8.290 nan 0.000 0.579 70 D N -0.257 120.184 120.400 0.069 0.000 2.162 70 D HA -0.030 4.611 4.640 0.002 0.000 0.205 70 D C 1.244 177.581 176.300 0.061 0.000 0.964 70 D CA 1.061 55.102 54.000 0.068 0.000 0.847 70 D CB 0.137 40.979 40.800 0.070 0.000 0.988 70 D HN 0.303 nan 8.370 nan 0.000 0.480 71 I N -1.023 119.578 120.570 0.052 0.000 2.934 71 I HA 0.358 4.529 4.170 0.002 0.000 0.312 71 I C -2.808 173.359 176.117 0.084 0.000 1.342 71 I CA -2.016 59.335 61.300 0.085 0.000 0.946 71 I CB 1.390 39.464 38.000 0.123 0.000 2.034 71 I HN -0.307 nan 8.210 nan 0.000 0.604 75 G N 1.360 110.155 108.800 -0.009 0.000 2.157 75 G HA2 -0.256 3.705 3.960 0.002 0.000 0.239 75 G HA3 -0.256 3.705 3.960 0.002 0.000 0.239 75 G C -0.524 174.116 174.900 -0.433 0.000 0.982 75 G CA 0.001 44.963 45.100 -0.229 0.000 0.650 75 G HN 0.418 nan 8.290 nan 0.000 0.527 76 Y N -0.274 120.060 120.300 0.057 0.000 2.536 76 Y HA 0.715 5.266 4.550 0.002 0.000 0.347 76 Y C 0.381 176.332 175.900 0.085 0.000 1.000 76 Y CA -1.066 57.060 58.100 0.045 0.000 1.051 76 Y CB 1.869 40.374 38.460 0.075 0.000 1.259 76 Y HN -0.043 nan 8.280 nan 0.000 0.468 77 K N 1.830 122.281 120.400 0.084 0.000 2.579 77 K HA 0.746 5.067 4.320 0.002 0.000 0.250 77 K C -0.847 175.605 176.600 -0.248 0.000 0.952 77 K CA -0.654 55.578 56.287 -0.093 0.000 0.857 77 K CB 2.142 34.597 32.500 -0.075 0.000 1.123 77 K HN 0.767 nan 8.250 nan 0.000 0.433 78 A N 1.546 124.069 122.820 -0.495 0.000 2.240 78 A HA 0.685 5.006 4.320 0.002 0.000 0.292 78 A C -0.298 177.176 177.584 -0.184 0.000 1.121 78 A CA -0.398 51.385 52.037 -0.423 0.000 0.851 78 A CB 1.111 19.846 19.000 -0.440 0.000 1.167 78 A HN 0.526 nan 8.150 nan 0.000 0.503 79 S N -1.090 114.596 115.700 -0.024 0.000 2.550 79 S HA 0.416 4.887 4.470 0.002 0.000 0.274 79 S C -1.105 173.669 174.600 0.289 0.000 1.110 79 S CA -0.614 57.639 58.200 0.088 0.000 1.013 79 S CB 0.732 63.929 63.200 -0.004 0.000 1.152 79 S HN 0.911 nan 8.310 nan 0.000 0.450 80 R N 5.305 125.956 120.500 0.251 0.000 2.666 80 R HA 0.475 4.816 4.340 0.002 0.000 0.275 80 R C -2.423 173.912 176.300 0.058 0.000 1.266 80 R CA -1.910 54.301 56.100 0.185 0.000 1.401 80 R CB 0.351 30.611 30.300 -0.068 0.000 1.145 80 R HN 0.392 nan 8.270 nan 0.000 0.581 84 Q N 0.168 119.960 119.800 -0.013 0.000 2.331 84 Q HA 0.068 4.409 4.340 0.002 0.000 0.203 84 Q C 0.769 176.744 176.000 -0.042 0.000 0.944 84 Q CA 1.404 57.189 55.803 -0.030 0.000 0.892 84 Q CB -0.093 28.639 28.738 -0.010 0.000 0.983 84 Q HN 0.718 nan 8.270 nan 0.000 0.482 85 E N 0.105 120.274 120.200 -0.052 0.000 2.400 85 E HA 0.121 4.472 4.350 0.002 0.000 0.195 85 E C -0.266 176.281 176.600 -0.089 0.000 1.012 85 E CA 0.164 56.467 56.400 -0.163 0.000 0.875 85 E CB 0.404 29.915 29.700 -0.314 0.000 0.859 85 E HN 0.200 nan 8.360 nan 0.000 0.498 86 N N 0.532 119.267 118.700 0.058 0.000 2.314 86 N HA 0.362 5.103 4.740 0.002 0.000 0.304 86 N C -1.500 174.183 175.510 0.288 0.000 1.073 86 N CA -0.509 52.649 53.050 0.180 0.000 0.822 86 N CB 1.891 40.493 38.487 0.192 0.000 1.280 86 N HN -0.089 nan 8.380 nan 0.000 0.489 87 F N 1.392 121.435 119.950 0.155 0.000 2.915 87 F HA 0.261 4.790 4.527 0.002 0.000 0.350 87 F C -1.027 175.043 175.800 0.451 0.000 1.248 87 F CA -0.790 57.348 58.000 0.230 0.000 1.084 87 F CB 0.711 39.820 39.000 0.181 0.000 1.391 87 F HN 0.203 nan 8.300 nan 0.000 0.548 88 S N 5.820 121.563 115.700 0.071 0.000 2.489 88 S HA 0.706 5.177 4.470 0.002 0.000 0.291 88 S C -0.956 173.341 174.600 -0.505 0.000 1.151 88 S CA -0.628 57.505 58.200 -0.111 0.000 1.082 88 S CB 2.070 65.232 63.200 -0.063 0.000 1.019 88 S HN 0.583 nan 8.310 nan 0.000 0.492 89 L N 3.047 123.779 121.223 -0.819 0.000 2.309 89 L HA 0.675 5.016 4.340 0.002 0.000 0.282 89 L C -1.407 175.161 176.870 -0.503 0.000 1.036 89 L CA -0.366 53.936 54.840 -0.896 0.000 0.806 89 L CB 0.864 42.017 42.059 -1.510 0.000 1.220 89 L HN 0.601 nan 8.230 nan 0.000 0.429 90 I N 5.269 125.657 120.570 -0.303 0.000 2.478 90 I HA 0.371 4.542 4.170 0.002 0.000 0.287 90 I C -0.989 175.052 176.117 -0.126 0.000 1.042 90 I CA -0.221 60.962 61.300 -0.195 0.000 1.067 90 I CB 1.781 39.690 38.000 -0.150 0.000 1.233 90 I HN 0.350 nan 8.210 nan 0.000 0.431 91 L N 5.036 126.172 121.223 -0.145 0.000 2.287 91 L HA 0.591 4.932 4.340 0.002 0.000 0.287 91 L C 0.841 177.636 176.870 -0.124 0.000 1.022 91 L CA -0.629 54.111 54.840 -0.166 0.000 0.814 91 L CB 1.235 43.179 42.059 -0.192 0.000 1.217 91 L HN 0.563 nan 8.230 nan 0.000 0.420 92 E N 3.318 123.451 120.200 -0.112 0.000 2.122 92 E HA 0.126 4.477 4.350 0.002 0.000 0.190 92 E C 0.268 176.827 176.600 -0.068 0.000 0.977 92 E CA 0.955 57.308 56.400 -0.079 0.000 0.820 92 E CB 0.435 30.096 29.700 -0.066 0.000 0.770 92 E HN 0.570 nan 8.360 nan 0.000 0.462 93 L N 1.446 122.622 121.223 -0.079 0.000 2.433 93 L HA 0.401 4.742 4.340 0.002 0.000 0.256 93 L C -0.331 176.497 176.870 -0.070 0.000 1.063 93 L CA -0.858 53.946 54.840 -0.061 0.000 0.922 93 L CB 1.444 43.473 42.059 -0.050 0.000 1.238 93 L HN -0.148 nan 8.230 nan 0.000 0.466 94 A N 2.081 124.867 122.820 -0.057 0.000 2.580 94 A HA 0.289 4.610 4.320 0.002 0.000 0.244 94 A C 0.758 178.327 177.584 -0.025 0.000 1.045 94 A CA 0.451 52.461 52.037 -0.045 0.000 0.761 94 A CB 0.087 19.076 19.000 -0.019 0.000 0.962 94 A HN 0.727 nan 8.150 nan 0.000 0.512 95 S N 2.180 117.865 115.700 -0.025 0.000 2.758 95 S HA 0.589 5.059 4.470 0.002 0.000 0.292 95 S C 0.862 175.483 174.600 0.036 0.000 1.131 95 S CA -0.534 57.667 58.200 0.000 0.000 0.997 95 S CB 0.706 63.897 63.200 -0.014 0.000 1.111 95 S HN 0.515 nan 8.310 nan 0.000 0.552 96 L N 1.168 122.420 121.223 0.048 0.000 2.131 96 L HA 0.018 4.359 4.340 0.002 0.000 0.206 96 L C 2.628 179.544 176.870 0.077 0.000 1.087 96 L CA 1.211 56.094 54.840 0.070 0.000 0.767 96 L CB -0.567 41.536 42.059 0.075 0.000 0.917 96 L HN 0.902 nan 8.230 nan 0.000 0.441 97 S N -1.418 114.323 115.700 0.069 0.000 2.607 97 S HA -0.068 4.403 4.470 0.002 0.000 0.224 97 S C 1.370 176.039 174.600 0.116 0.000 0.969 97 S CA 0.213 58.462 58.200 0.082 0.000 0.927 97 S CB -0.180 63.062 63.200 0.070 0.000 0.772 97 S HN 0.473 nan 8.310 nan 0.000 0.533 98 Q N 1.148 121.023 119.800 0.124 0.000 2.204 98 Q HA 0.191 4.532 4.340 0.002 0.000 0.209 98 Q C -0.609 175.539 176.000 0.247 0.000 0.861 98 Q CA -0.110 55.822 55.803 0.216 0.000 0.971 98 Q CB 0.570 29.397 28.738 0.149 0.000 1.095 98 Q HN 0.358 nan 8.270 nan 0.000 0.486 99 T N 1.504 116.148 114.554 0.150 0.000 2.737 99 T HA 0.522 4.873 4.350 0.002 0.000 0.296 99 T C -0.241 174.486 174.700 0.044 0.000 0.922 99 T CA -0.008 62.157 62.100 0.107 0.000 1.079 99 T CB 0.809 69.719 68.868 0.071 0.000 0.892 99 T HN 0.333 nan 8.240 nan 0.000 0.514 100 A N 3.136 125.938 122.820 -0.030 0.000 2.457 100 A HA 0.686 5.007 4.320 0.002 0.000 0.305 100 A C -1.603 175.781 177.584 -0.334 0.000 1.110 100 A CA -0.763 51.146 52.037 -0.215 0.000 0.616 100 A CB 0.816 19.618 19.000 -0.329 0.000 1.371 100 A HN 0.532 nan 8.150 nan 0.000 0.525 101 V N 0.965 120.670 119.914 -0.349 0.000 2.350 101 V HA 0.460 4.581 4.120 0.002 0.000 0.285 101 V C -1.469 174.514 176.094 -0.184 0.000 1.014 101 V CA -0.230 61.939 62.300 -0.218 0.000 0.831 101 V CB 0.398 32.189 31.823 -0.054 0.000 1.000 101 V HN 0.623 nan 8.190 nan 0.000 0.433 102 Y N 4.453 124.818 120.300 0.107 0.000 2.367 102 Y HA 0.573 5.124 4.550 0.001 0.000 0.342 102 Y C -0.134 175.973 175.900 0.346 0.000 0.979 102 Y CA -0.505 57.776 58.100 0.302 0.000 1.161 102 Y CB 0.892 39.509 38.460 0.262 0.000 1.155 102 Y HN 0.507 nan 8.280 nan 0.000 0.503 103 F N 2.446 122.718 119.950 0.537 0.000 2.420 103 F HA 0.410 4.938 4.527 0.001 0.000 0.342 103 F C 0.114 176.074 175.800 0.268 0.000 1.113 103 F CA -0.819 57.426 58.000 0.408 0.000 1.059 103 F CB 0.990 40.227 39.000 0.394 0.000 1.128 103 F HN 0.427 nan 8.300 nan 0.000 0.475 104 c N 4.483 123.118 118.600 0.058 0.000 2.295 104 c HA 0.914 5.485 4.570 0.002 0.000 0.331 104 c C -0.146 173.938 174.090 -0.010 0.000 1.280 104 c CA -0.268 55.820 56.329 -0.402 0.000 1.746 104 c CB -1.173 40.829 42.510 -0.847 0.000 2.328 104 c HN 0.899 nan 8.230 nan 0.000 0.521 105 A N 4.639 127.453 122.820 -0.011 0.000 2.413 105 A HA 0.931 5.252 4.320 0.002 0.000 0.307 105 A C -0.282 177.374 177.584 0.119 0.000 1.087 105 A CA -0.136 51.825 52.037 -0.128 0.000 0.750 105 A CB 1.688 20.163 19.000 -0.876 0.000 1.296 105 A HN 1.526 nan 8.150 nan 0.000 0.423 106 S N 0.068 115.841 115.700 0.122 0.000 2.709 106 S HA 0.949 5.420 4.470 0.002 0.000 0.302 106 S C -0.249 174.475 174.600 0.206 0.000 1.127 106 S CA 0.289 58.611 58.200 0.203 0.000 0.905 106 S CB 1.603 64.942 63.200 0.232 0.000 1.151 106 S HN 2.443 nan 8.310 nan 0.000 0.510 107 S N -0.359 115.407 115.700 0.110 0.000 2.655 107 S HA 0.750 5.221 4.470 0.002 0.000 0.266 107 S C -2.181 172.255 174.600 -0.274 0.000 1.149 107 S CA -0.674 57.328 58.200 -0.330 0.000 0.818 107 S CB 1.154 64.257 63.200 -0.162 0.000 1.130 107 S HN 2.156 nan 8.310 nan 0.000 0.476 108 W N 1.922 122.857 121.300 -0.609 0.000 4.294 108 W HA 0.391 5.051 4.660 0.001 0.000 0.266 108 W C -0.996 175.374 176.519 -0.249 0.000 1.296 108 W CA -0.669 56.529 57.345 -0.246 0.000 1.302 108 W CB 0.616 30.007 29.460 -0.116 0.000 1.188 108 W HN 0.918 nan 8.180 nan 0.000 0.519 109 D N 3.385 123.907 120.400 0.203 0.000 2.125 109 D HA 0.230 4.871 4.640 0.002 0.000 0.266 109 D C 0.627 176.811 176.300 -0.193 0.000 1.124 109 D CA 1.362 55.300 54.000 -0.103 0.000 0.913 109 D CB 0.308 40.991 40.800 -0.195 0.000 0.964 109 D HN 0.341 nan 8.370 nan 0.000 0.370 113 G N -0.103 108.611 108.800 -0.143 0.000 3.434 113 G HA2 0.545 4.506 3.960 0.002 0.000 0.197 113 G HA3 0.545 4.506 3.960 0.002 0.000 0.197 113 G C 0.601 175.413 174.900 -0.146 0.000 1.559 113 G CA 0.983 45.990 45.100 -0.155 0.000 0.852 113 G HN 2.520 nan 8.290 nan 0.000 0.682 114 N N -1.962 116.672 118.700 -0.111 0.000 2.922 114 N HA -0.315 4.426 4.740 0.002 0.000 0.231 114 N C 0.771 176.195 175.510 -0.144 0.000 0.889 114 N CA 3.464 56.467 53.050 -0.078 0.000 1.027 114 N CB -1.645 36.814 38.487 -0.045 0.000 1.059 114 N HN 0.884 nan 8.380 nan 0.000 0.613 115 T N -3.923 110.447 114.554 -0.305 0.000 3.253 115 T HA 0.381 4.732 4.350 0.002 0.000 0.299 115 T C 0.114 174.305 174.700 -0.848 0.000 0.927 115 T CA -0.011 61.747 62.100 -0.570 0.000 0.926 115 T CB -0.204 68.469 68.868 -0.325 0.000 1.183 115 T HN 0.534 nan 8.240 nan 0.000 0.557 116 L N 0.554 121.435 121.223 -0.571 0.000 2.349 116 L HA 0.681 5.022 4.340 0.002 0.000 0.275 116 L C -1.205 175.427 176.870 -0.396 0.000 1.115 116 L CA -1.350 53.237 54.840 -0.421 0.000 0.820 116 L CB -0.767 41.125 42.059 -0.278 0.000 1.135 116 L HN 0.229 nan 8.230 nan 0.000 0.445 117 Y N 3.239 123.562 120.300 0.038 0.000 2.346 117 Y HA 0.537 5.088 4.550 0.001 0.000 0.332 117 Y C -0.318 175.607 175.900 0.043 0.000 0.985 117 Y CA -0.829 57.326 58.100 0.092 0.000 1.112 117 Y CB 1.558 40.093 38.460 0.125 0.000 1.170 117 Y HN 0.519 nan 8.280 nan 0.000 0.447 118 F N 1.174 121.280 119.950 0.259 0.000 2.375 118 F HA 0.459 4.987 4.527 0.001 0.000 0.313 118 F C 1.292 177.218 175.800 0.210 0.000 1.176 118 F CA 0.299 58.430 58.000 0.218 0.000 1.142 118 F CB 0.602 39.706 39.000 0.174 0.000 1.275 118 F HN 0.559 nan 8.300 nan 0.000 0.544 119 G N 0.153 109.218 108.800 0.442 0.000 2.546 119 G HA2 0.252 4.213 3.960 0.002 0.000 0.239 119 G HA3 0.252 4.213 3.960 0.002 0.000 0.239 119 G C 0.121 175.201 174.900 0.300 0.000 1.476 119 G CA -0.228 45.033 45.100 0.269 0.000 1.064 119 G HN 0.656 nan 8.290 nan 0.000 0.561 120 E N -0.728 119.545 120.200 0.121 0.000 2.714 120 E HA 0.353 4.704 4.350 0.002 0.000 0.219 120 E C 0.744 177.225 176.600 -0.198 0.000 0.979 120 E CA 0.245 56.688 56.400 0.071 0.000 1.092 120 E CB 0.181 29.919 29.700 0.063 0.000 1.049 120 E HN 1.467 nan 8.360 nan 0.000 0.487 121 G N 0.762 109.161 108.800 -0.668 0.000 2.722 121 G HA2 -0.161 3.800 3.960 0.002 0.000 0.686 121 G HA3 -0.161 3.800 3.960 0.002 0.000 0.686 121 G C -0.593 174.083 174.900 -0.373 0.000 1.282 121 G CA -0.227 44.203 45.100 -1.117 0.000 0.817 121 G HN 0.125 nan 8.290 nan 0.000 0.605 122 S N 0.740 116.303 115.700 -0.228 0.000 2.652 122 S HA 0.419 4.890 4.470 0.002 0.000 0.252 122 S C 0.360 174.954 174.600 -0.010 0.000 1.219 122 S CA -0.667 57.523 58.200 -0.016 0.000 1.151 122 S CB 1.059 64.346 63.200 0.145 0.000 1.080 122 S HN 0.767 nan 8.310 nan 0.000 0.481 123 R N 2.660 123.094 120.500 -0.111 0.000 2.399 123 R HA 0.243 4.584 4.340 0.002 0.000 0.324 123 R C -0.544 175.716 176.300 -0.067 0.000 1.030 123 R CA -0.197 55.783 56.100 -0.199 0.000 0.984 123 R CB 0.051 29.996 30.300 -0.592 0.000 0.961 123 R HN 0.450 nan 8.270 nan 0.000 0.433 124 L N 6.399 127.636 121.223 0.023 0.000 2.309 124 L HA 0.566 4.907 4.340 0.002 0.000 0.282 124 L C -1.048 175.844 176.870 0.037 0.000 1.036 124 L CA -0.249 54.644 54.840 0.087 0.000 0.806 124 L CB 1.325 43.538 42.059 0.256 0.000 1.220 124 L HN 0.536 nan 8.230 nan 0.000 0.429 125 I N 5.406 125.989 120.570 0.021 0.000 2.569 125 I HA 0.457 4.628 4.170 0.002 0.000 0.290 125 I C -1.159 174.968 176.117 0.016 0.000 1.088 125 I CA -0.935 60.364 61.300 -0.001 0.000 1.047 125 I CB 2.126 40.090 38.000 -0.059 0.000 1.237 125 I HN 0.245 nan 8.210 nan 0.000 0.421 126 V N 6.401 126.338 119.914 0.040 0.000 2.444 126 V HA 0.497 4.618 4.120 0.002 0.000 0.294 126 V C -0.030 176.114 176.094 0.083 0.000 1.022 126 V CA -0.587 61.747 62.300 0.056 0.000 0.850 126 V CB 2.086 33.948 31.823 0.065 0.000 0.992 126 V HN 0.474 nan 8.190 nan 0.000 0.426 127 V N 3.377 123.346 119.914 0.092 0.000 2.919 127 V HA 0.440 4.561 4.120 0.002 0.000 0.316 127 V C 0.921 177.091 176.094 0.128 0.000 1.077 127 V CA -0.642 61.751 62.300 0.154 0.000 0.977 127 V CB 2.026 33.968 31.823 0.198 0.000 1.039 127 V HN 0.876 nan 8.190 nan 0.000 0.441 128 E N 0.595 120.879 120.200 0.140 0.000 2.112 128 E HA -0.026 4.325 4.350 0.002 0.000 0.190 128 E C -0.005 176.637 176.600 0.070 0.000 0.979 128 E CA 0.896 57.352 56.400 0.094 0.000 0.814 128 E CB 0.322 30.078 29.700 0.093 0.000 0.762 128 E HN 0.675 nan 8.360 nan 0.000 0.460 129 D N -0.670 119.774 120.400 0.074 0.000 2.936 129 D HA 0.127 4.768 4.640 0.002 0.000 0.238 129 D C 0.508 176.866 176.300 0.097 0.000 1.248 129 D CA -0.299 53.733 54.000 0.053 0.000 0.903 129 D CB 1.837 42.638 40.800 0.003 0.000 1.544 129 D HN -0.074 nan 8.370 nan 0.000 0.543 130 L N 2.908 124.205 121.223 0.122 0.000 2.362 130 L HA -0.064 4.277 4.340 0.002 0.000 0.219 130 L C 2.374 179.417 176.870 0.288 0.000 1.134 130 L CA 0.623 55.586 54.840 0.205 0.000 0.807 130 L CB -0.063 42.134 42.059 0.230 0.000 0.927 130 L HN 0.270 nan 8.230 nan 0.000 0.447 131 R N 0.341 120.950 120.500 0.181 0.000 2.103 131 R HA -0.178 4.163 4.340 0.002 0.000 0.242 131 R C 1.831 178.271 176.300 0.234 0.000 1.142 131 R CA 1.677 57.886 56.100 0.181 0.000 0.960 131 R CB -0.510 29.800 30.300 0.016 0.000 0.858 131 R HN 0.487 nan 8.270 nan 0.000 0.439 132 N N 0.665 119.449 118.700 0.139 0.000 2.519 132 N HA -0.066 4.675 4.740 0.002 0.000 0.186 132 N C 0.062 175.838 175.510 0.443 0.000 1.062 132 N CA 0.553 53.671 53.050 0.113 0.000 0.910 132 N CB -0.039 38.325 38.487 -0.205 0.000 0.958 132 N HN 0.011 nan 8.380 nan 0.000 0.445 133 V N 1.288 121.481 119.914 0.465 0.000 2.521 133 V HA 0.147 4.268 4.120 0.002 0.000 0.286 133 V C 0.734 177.045 176.094 0.361 0.000 1.034 133 V CA 0.183 62.762 62.300 0.466 0.000 1.045 133 V CB 0.965 32.974 31.823 0.311 0.000 0.974 133 V HN 0.186 nan 8.190 nan 0.000 0.480 134 T N 6.176 120.944 114.554 0.356 0.000 3.041 134 T HA 0.485 4.836 4.350 0.002 0.000 0.321 134 T C -2.997 171.541 174.700 -0.269 0.000 1.184 134 T CA -1.499 60.669 62.100 0.113 0.000 1.050 134 T CB 2.384 71.328 68.868 0.128 0.000 1.159 134 T HN 0.374 nan 8.240 nan 0.000 0.469 135 P HA 0.334 nan 4.420 nan 0.000 0.272 135 P C -2.645 174.383 177.300 -0.452 0.000 1.254 135 P CA -0.912 61.656 63.100 -0.886 0.000 0.795 135 P CB -0.250 31.242 31.700 -0.345 0.000 1.022 136 P HA 0.294 nan 4.420 nan 0.000 0.283 136 P C -1.002 176.278 177.300 -0.033 0.000 1.278 136 P CA -0.406 62.664 63.100 -0.051 0.000 0.834 136 P CB 0.570 32.200 31.700 -0.117 0.000 1.150 137 K N 0.726 121.150 120.400 0.040 0.000 2.347 137 K HA 0.345 4.665 4.320 0.002 0.000 0.262 137 K C -0.909 175.700 176.600 0.016 0.000 1.052 137 K CA -0.649 55.647 56.287 0.016 0.000 0.946 137 K CB 0.616 33.137 32.500 0.034 0.000 1.220 137 K HN 0.173 nan 8.250 nan 0.000 0.450 138 V N 3.096 122.994 119.914 -0.027 0.000 2.389 138 V HA 0.144 4.265 4.120 0.002 0.000 0.264 138 V C 0.170 176.222 176.094 -0.070 0.000 1.049 138 V CA -0.476 61.798 62.300 -0.043 0.000 0.932 138 V CB 0.442 32.217 31.823 -0.080 0.000 1.011 138 V HN 0.677 nan 8.190 nan 0.000 0.475 139 S N 5.828 121.477 115.700 -0.084 0.000 2.498 139 S HA 0.716 5.187 4.470 0.002 0.000 0.317 139 S C -0.848 173.587 174.600 -0.275 0.000 1.090 139 S CA -0.726 57.343 58.200 -0.218 0.000 1.089 139 S CB 1.867 64.878 63.200 -0.316 0.000 0.997 139 S HN 0.504 nan 8.310 nan 0.000 0.470 140 L N 3.544 124.623 121.223 -0.241 0.000 2.264 140 L HA 0.604 4.945 4.340 0.002 0.000 0.289 140 L C -1.485 175.275 176.870 -0.183 0.000 1.044 140 L CA -0.543 54.231 54.840 -0.109 0.000 0.807 140 L CB -0.100 41.953 42.059 -0.012 0.000 1.192 140 L HN 0.680 nan 8.230 nan 0.000 0.425 141 F N 3.829 123.827 119.950 0.080 0.000 2.404 141 F HA 0.357 4.885 4.527 0.001 0.000 0.358 141 F C 0.887 176.698 175.800 0.017 0.000 1.120 141 F CA -0.436 57.594 58.000 0.050 0.000 1.144 141 F CB 0.622 39.645 39.000 0.037 0.000 1.133 141 F HN 0.519 nan 8.300 nan 0.000 0.495 142 E N 4.377 124.673 120.200 0.161 0.000 2.422 142 E HA 0.103 4.454 4.350 0.002 0.000 0.260 142 E C -1.955 174.610 176.600 -0.058 0.000 1.108 142 E CA -1.551 54.879 56.400 0.050 0.000 0.943 142 E CB 0.189 29.974 29.700 0.142 0.000 0.961 142 E HN 0.302 nan 8.360 nan 0.000 0.443 143 P HA -0.034 nan 4.420 nan 0.000 0.271 143 P C -0.799 176.392 177.300 -0.183 0.000 1.244 143 P CA -0.142 62.745 63.100 -0.355 0.000 0.793 143 P CB 0.539 31.782 31.700 -0.761 0.000 0.984 144 S N -0.282 115.323 115.700 -0.158 0.000 2.457 144 S HA 0.164 4.635 4.470 0.002 0.000 0.289 144 S C 0.877 175.437 174.600 -0.066 0.000 1.163 144 S CA -0.613 57.539 58.200 -0.079 0.000 1.078 144 S CB 0.063 63.222 63.200 -0.068 0.000 0.987 144 S HN 0.212 nan 8.310 nan 0.000 0.482 145 K N 3.199 123.595 120.400 -0.007 0.000 2.442 145 K HA -0.054 4.267 4.320 0.002 0.000 0.198 145 K C 1.929 178.542 176.600 0.022 0.000 1.044 145 K CA 1.067 57.374 56.287 0.034 0.000 0.948 145 K CB -0.123 32.421 32.500 0.073 0.000 0.762 145 K HN 0.643 nan 8.250 nan 0.000 0.472 146 A N 1.594 124.413 122.820 -0.001 0.000 1.840 146 A HA -0.202 4.119 4.320 0.002 0.000 0.214 146 A C 2.107 179.682 177.584 -0.014 0.000 1.198 146 A CA 1.338 53.372 52.037 -0.004 0.000 0.608 146 A CB -0.436 18.557 19.000 -0.012 0.000 0.839 146 A HN 0.343 nan 8.150 nan 0.000 0.443 147 E N 0.024 120.201 120.200 -0.040 0.000 2.049 147 E HA -0.229 4.122 4.350 0.002 0.000 0.198 147 E C 1.916 178.490 176.600 -0.042 0.000 1.007 147 E CA 1.786 58.153 56.400 -0.054 0.000 0.809 147 E CB -0.327 29.317 29.700 -0.094 0.000 0.749 147 E HN 0.650 nan 8.360 nan 0.000 0.450 148 I N 0.912 121.452 120.570 -0.049 0.000 2.194 148 I HA -0.310 3.861 4.170 0.002 0.000 0.246 148 I C 2.622 178.774 176.117 0.058 0.000 1.093 148 I CA 1.276 62.573 61.300 -0.006 0.000 1.355 148 I CB -0.461 37.552 38.000 0.022 0.000 1.046 148 I HN 0.185 nan 8.210 nan 0.000 0.413 149 A N 0.970 123.822 122.820 0.054 0.000 1.855 149 A HA -0.137 4.184 4.320 0.002 0.000 0.213 149 A C 2.145 179.751 177.584 0.036 0.000 1.195 149 A CA 1.539 53.612 52.037 0.059 0.000 0.610 149 A CB -0.768 18.262 19.000 0.050 0.000 0.837 149 A HN 0.426 nan 8.150 nan 0.000 0.444 150 N N -0.446 118.264 118.700 0.018 0.000 2.244 150 N HA -0.091 4.650 4.740 0.002 0.000 0.183 150 N C 1.197 176.710 175.510 0.006 0.000 1.016 150 N CA 1.312 54.368 53.050 0.009 0.000 0.866 150 N CB -0.043 38.443 38.487 -0.001 0.000 0.980 150 N HN 0.503 nan 8.380 nan 0.000 0.430 151 K N 0.150 120.551 120.400 0.001 0.000 2.425 151 K HA 0.126 4.447 4.320 0.002 0.000 0.201 151 K C -0.240 176.363 176.600 0.004 0.000 1.128 151 K CA 0.029 56.313 56.287 -0.005 0.000 1.000 151 K CB 0.880 33.366 32.500 -0.023 0.000 0.961 151 K HN -0.153 nan 8.250 nan 0.000 0.555 152 Q N 0.678 120.489 119.800 0.019 0.000 2.503 152 Q HA -0.161 4.180 4.340 0.002 0.000 0.267 152 Q C -1.283 174.731 176.000 0.024 0.000 1.030 152 Q CA 1.094 56.923 55.803 0.043 0.000 1.041 152 Q CB -1.600 27.170 28.738 0.052 0.000 1.406 152 Q HN 0.192 nan 8.270 nan 0.000 0.524 153 K N -0.638 119.750 120.400 -0.020 0.000 2.513 153 K HA 0.793 5.114 4.320 0.002 0.000 0.251 153 K C -1.030 175.491 176.600 -0.132 0.000 0.939 153 K CA -0.218 56.036 56.287 -0.055 0.000 0.793 153 K CB 1.966 34.431 32.500 -0.060 0.000 1.241 153 K HN 0.121 nan 8.250 nan 0.000 0.431 154 A N 2.064 124.762 122.820 -0.203 0.000 2.274 154 A HA 0.453 4.774 4.320 0.002 0.000 0.309 154 A C -0.400 176.953 177.584 -0.384 0.000 1.226 154 A CA -0.286 51.509 52.037 -0.403 0.000 0.853 154 A CB 0.653 19.192 19.000 -0.769 0.000 1.146 154 A HN 0.546 nan 8.150 nan 0.000 0.518 155 T N 3.500 117.843 114.554 -0.351 0.000 2.767 155 T HA 0.526 4.877 4.350 0.002 0.000 0.284 155 T C -0.306 174.202 174.700 -0.320 0.000 0.973 155 T CA 0.026 61.947 62.100 -0.298 0.000 0.996 155 T CB 0.247 68.992 68.868 -0.206 0.000 0.927 155 T HN 0.406 nan 8.240 nan 0.000 0.456 156 L N 3.479 124.517 121.223 -0.307 0.000 2.344 156 L HA 0.738 5.079 4.340 0.002 0.000 0.272 156 L C -0.394 176.470 176.870 -0.011 0.000 1.035 156 L CA -0.710 54.032 54.840 -0.162 0.000 0.807 156 L CB 1.659 43.655 42.059 -0.105 0.000 1.237 156 L HN 0.317 nan 8.230 nan 0.000 0.442 157 V N 0.613 120.640 119.914 0.187 0.000 2.524 157 V HA 0.297 4.418 4.120 0.002 0.000 0.297 157 V C -0.785 175.583 176.094 0.457 0.000 1.035 157 V CA -0.686 61.786 62.300 0.287 0.000 0.867 157 V CB 1.795 33.716 31.823 0.164 0.000 1.004 157 V HN 0.894 nan 8.190 nan 0.000 0.426 158 c N 7.035 125.949 118.600 0.524 0.000 2.330 158 c HA 0.857 5.428 4.570 0.002 0.000 0.344 158 c C -0.323 173.940 174.090 0.290 0.000 1.273 158 c CA -0.418 56.106 56.329 0.324 0.000 1.879 158 c CB 0.203 42.767 42.510 0.090 0.000 2.376 158 c HN 0.879 nan 8.230 nan 0.000 0.534 159 L N 6.227 127.604 121.223 0.257 0.000 2.385 159 L HA 0.824 5.165 4.340 0.002 0.000 0.273 159 L C -0.400 176.582 176.870 0.186 0.000 0.990 159 L CA -0.065 54.936 54.840 0.269 0.000 0.821 159 L CB 1.767 44.069 42.059 0.405 0.000 1.279 159 L HN 0.835 nan 8.230 nan 0.000 0.412 160 A N 5.564 128.506 122.820 0.204 0.000 2.310 160 A HA 0.816 5.137 4.320 0.002 0.000 0.304 160 A C -0.570 177.238 177.584 0.374 0.000 1.231 160 A CA -0.620 51.532 52.037 0.191 0.000 0.799 160 A CB 0.629 19.665 19.000 0.059 0.000 1.162 160 A HN 0.786 nan 8.150 nan 0.000 0.486 161 R N 0.829 121.510 120.500 0.302 0.000 2.832 161 R HA 0.665 5.006 4.340 0.002 0.000 0.271 161 R C 0.652 177.094 176.300 0.237 0.000 0.996 161 R CA -0.095 56.167 56.100 0.271 0.000 0.977 161 R CB 1.824 32.224 30.300 0.168 0.000 1.168 161 R HN 1.591 nan 8.270 nan 0.000 0.482 162 G N 1.693 110.552 108.800 0.099 0.000 2.225 162 G HA2 -0.255 3.706 3.960 0.002 0.000 0.264 162 G HA3 -0.255 3.706 3.960 0.002 0.000 0.264 162 G C -0.327 174.633 174.900 0.101 0.000 1.060 162 G CA 0.607 45.738 45.100 0.052 0.000 0.833 162 G HN 0.499 nan 8.290 nan 0.000 0.498 163 F N -1.922 118.092 119.950 0.107 0.000 2.541 163 F HA 0.934 5.462 4.527 0.002 0.000 0.331 163 F C -0.579 175.462 175.800 0.403 0.000 1.057 163 F CA -2.995 55.041 58.000 0.059 0.000 0.975 163 F CB 1.538 40.470 39.000 -0.113 0.000 1.246 163 F HN 0.152 nan 8.300 nan 0.000 0.484 164 F N 2.225 122.428 119.950 0.421 0.000 2.623 164 F HA 0.645 5.173 4.527 0.002 0.000 0.323 164 F C -3.197 172.980 175.800 0.628 0.000 1.158 164 F CA -2.524 55.762 58.000 0.477 0.000 1.030 164 F CB 2.191 41.402 39.000 0.353 0.000 1.280 164 F HN 0.314 nan 8.300 nan 0.000 0.474 165 P HA 0.290 nan 4.420 nan 0.000 0.288 165 P C -0.419 176.920 177.300 0.064 0.000 1.297 165 P CA -0.399 62.513 63.100 -0.313 0.000 0.864 165 P CB 1.002 32.348 31.700 -0.591 0.000 1.237 166 D N -1.564 118.637 120.400 -0.333 0.000 2.423 166 D HA -0.226 4.415 4.640 0.002 0.000 0.248 166 D C -0.212 176.112 176.300 0.041 0.000 1.145 166 D CA 0.982 54.740 54.000 -0.404 0.000 1.002 166 D CB -1.047 39.272 40.800 -0.801 0.000 0.883 166 D HN 0.550 nan 8.370 nan 0.000 0.513 167 H N -0.292 118.783 119.070 0.008 0.000 2.725 167 H HA 0.395 4.951 4.556 0.001 0.000 0.283 167 H C -0.647 174.665 175.328 -0.027 0.000 1.110 167 H CA -0.848 55.152 56.048 -0.080 0.000 1.289 167 H CB 0.932 30.585 29.762 -0.183 0.000 1.400 167 H HN 0.013 nan 8.280 nan 0.000 0.493 168 V N 1.459 121.376 119.914 0.005 0.000 3.206 168 V HA 0.605 4.726 4.120 0.002 0.000 0.305 168 V C -1.135 174.954 176.094 -0.008 0.000 1.257 168 V CA -1.019 61.246 62.300 -0.058 0.000 1.057 168 V CB 2.523 34.196 31.823 -0.250 0.000 1.075 168 V HN 0.577 nan 8.190 nan 0.000 0.443 169 E N 0.988 121.198 120.200 0.017 0.000 2.260 169 E HA 0.680 5.030 4.350 0.002 0.000 0.266 169 E C -1.464 175.153 176.600 0.029 0.000 0.887 169 E CA -0.161 56.269 56.400 0.050 0.000 0.777 169 E CB 2.018 31.782 29.700 0.108 0.000 1.205 169 E HN 0.894 nan 8.360 nan 0.000 0.414 170 L N 2.747 123.989 121.223 0.032 0.000 2.317 170 L HA 0.755 5.096 4.340 0.002 0.000 0.281 170 L C -0.917 175.965 176.870 0.021 0.000 1.024 170 L CA -0.182 54.655 54.840 -0.005 0.000 0.810 170 L CB 0.996 43.059 42.059 0.007 0.000 1.240 170 L HN 0.705 nan 8.230 nan 0.000 0.427 171 S N 1.718 117.382 115.700 -0.059 0.000 2.556 171 S HA 0.622 5.093 4.470 0.002 0.000 0.271 171 S C -1.787 172.737 174.600 -0.127 0.000 1.135 171 S CA -0.845 57.350 58.200 -0.008 0.000 0.858 171 S CB 1.037 64.301 63.200 0.107 0.000 1.114 171 S HN 0.504 nan 8.310 nan 0.000 0.468 172 W N 0.507 121.740 121.300 -0.112 0.000 2.587 172 W HA 0.663 5.324 4.660 0.002 0.000 0.324 172 W C -1.575 174.811 176.519 -0.222 0.000 1.040 172 W CA -0.310 57.017 57.345 -0.029 0.000 1.222 172 W CB 1.500 30.936 29.460 -0.040 0.000 1.381 172 W HN 0.723 nan 8.180 nan 0.000 0.483 173 W N 3.573 124.979 121.300 0.177 0.000 2.492 173 W HA 0.487 5.148 4.660 0.001 0.000 0.287 173 W C -0.966 175.603 176.519 0.083 0.000 1.008 173 W CA -0.864 56.533 57.345 0.087 0.000 1.557 173 W CB 0.778 30.257 29.460 0.031 0.000 1.419 173 W HN -0.136 nan 8.180 nan 0.000 0.408 174 V N 4.728 124.765 119.914 0.205 0.000 2.387 174 V HA 0.064 4.185 4.120 0.002 0.000 0.260 174 V C 0.451 176.571 176.094 0.044 0.000 1.054 174 V CA -0.202 62.128 62.300 0.051 0.000 0.967 174 V CB 0.042 31.912 31.823 0.078 0.000 1.036 174 V HN 0.653 nan 8.190 nan 0.000 0.481 175 N N 4.447 123.149 118.700 0.004 0.000 2.780 175 N HA -0.187 4.554 4.740 0.002 0.000 0.247 175 N C 1.177 176.745 175.510 0.098 0.000 1.076 175 N CA 1.191 54.257 53.050 0.026 0.000 0.688 175 N CB -1.240 37.267 38.487 0.033 0.000 0.957 175 N HN 1.329 nan 8.380 nan 0.000 0.551 176 G N -0.976 107.925 108.800 0.169 0.000 2.257 176 G HA2 -0.375 3.586 3.960 0.002 0.000 0.267 176 G HA3 -0.375 3.586 3.960 0.002 0.000 0.267 176 G C 0.054 175.235 174.900 0.469 0.000 0.984 176 G CA 1.158 46.394 45.100 0.226 0.000 0.626 176 G HN 0.505 nan 8.290 nan 0.000 0.540 177 K N 1.007 121.604 120.400 0.328 0.000 2.235 177 K HA 0.401 4.721 4.320 0.002 0.000 0.266 177 K C 0.212 176.747 176.600 -0.108 0.000 0.980 177 K CA -0.625 55.768 56.287 0.178 0.000 0.849 177 K CB 1.885 34.429 32.500 0.074 0.000 1.098 177 K HN 0.387 nan 8.250 nan 0.000 0.445 178 E N 1.975 121.788 120.200 -0.646 0.000 2.436 178 E HA 0.074 4.425 4.350 0.002 0.000 0.262 178 E C -0.684 175.586 176.600 -0.550 0.000 1.063 178 E CA -0.261 55.485 56.400 -1.091 0.000 0.944 178 E CB 0.721 29.648 29.700 -1.289 0.000 0.950 178 E HN 0.341 nan 8.360 nan 0.000 0.444 179 V N 1.179 120.741 119.914 -0.587 0.000 2.925 179 V HA 0.391 4.512 4.120 0.002 0.000 0.311 179 V C -0.154 175.607 176.094 -0.554 0.000 1.104 179 V CA -0.691 61.381 62.300 -0.380 0.000 0.954 179 V CB 1.886 33.614 31.823 -0.159 0.000 1.022 179 V HN 0.858 nan 8.190 nan 0.000 0.427 180 H N 0.746 119.768 119.070 -0.079 0.000 3.622 180 H HA 0.282 4.839 4.556 0.002 0.000 0.259 180 H C 0.860 176.147 175.328 -0.068 0.000 1.145 180 H CA 0.460 56.473 56.048 -0.060 0.000 1.178 180 H CB 1.326 31.055 29.762 -0.054 0.000 1.542 180 H HN 0.662 nan 8.280 nan 0.000 0.586 181 S N 0.569 116.279 115.700 0.016 0.000 2.416 181 S HA 0.397 4.868 4.470 0.002 0.000 0.287 181 S C 1.192 175.742 174.600 -0.084 0.000 1.139 181 S CA 0.586 58.768 58.200 -0.030 0.000 1.058 181 S CB -0.030 63.147 63.200 -0.038 0.000 0.967 181 S HN 0.722 nan 8.310 nan 0.000 0.495 182 G N 3.132 111.877 108.800 -0.091 0.000 2.130 182 G HA2 -0.176 3.785 3.960 0.002 0.000 0.216 182 G HA3 -0.176 3.785 3.960 0.002 0.000 0.216 182 G C -0.135 174.642 174.900 -0.205 0.000 0.999 182 G CA 0.017 45.036 45.100 -0.134 0.000 0.686 182 G HN 0.917 nan 8.290 nan 0.000 0.515 183 V N -0.600 119.206 119.914 -0.179 0.000 2.881 183 V HA 0.815 4.936 4.120 0.002 0.000 0.316 183 V C 0.362 176.385 176.094 -0.117 0.000 1.070 183 V CA -0.172 61.978 62.300 -0.250 0.000 0.976 183 V CB 2.173 33.871 31.823 -0.209 0.000 1.038 183 V HN 1.019 nan 8.190 nan 0.000 0.446 184 C N 3.490 122.736 119.300 -0.090 0.000 3.140 184 C HA 0.552 5.013 4.460 0.002 0.000 0.374 184 C C 0.168 175.210 174.990 0.086 0.000 1.055 184 C CA -0.128 58.895 59.018 0.008 0.000 1.315 184 C CB -0.225 27.509 27.740 -0.010 0.000 1.732 184 C HN 1.108 nan 8.230 nan 0.000 0.532 185 T N 1.122 115.760 114.554 0.140 0.000 2.899 185 T HA 0.451 4.802 4.350 0.002 0.000 0.284 185 T C -0.227 174.560 174.700 0.144 0.000 1.004 185 T CA -0.186 62.024 62.100 0.184 0.000 1.043 185 T CB 1.161 70.148 68.868 0.198 0.000 1.013 185 T HN 0.664 nan 8.240 nan 0.000 0.518 186 D N 2.393 122.889 120.400 0.161 0.000 2.312 186 D HA 0.237 4.878 4.640 0.002 0.000 0.252 186 D C -1.257 175.095 176.300 0.087 0.000 1.150 186 D CA -1.724 52.372 54.000 0.160 0.000 0.870 186 D CB 1.767 42.721 40.800 0.257 0.000 1.153 186 D HN 0.349 nan 8.370 nan 0.000 0.457 187 P HA -0.084 nan 4.420 nan 0.000 0.218 187 P C 0.180 177.467 177.300 -0.021 0.000 1.148 187 P CA 1.033 64.155 63.100 0.037 0.000 0.822 187 P CB 0.477 32.207 31.700 0.050 0.000 0.784 188 Q N -1.348 118.386 119.800 -0.111 0.000 2.394 188 Q HA 0.607 4.948 4.340 0.002 0.000 0.273 188 Q C -0.679 174.991 176.000 -0.550 0.000 1.089 188 Q CA -0.969 54.692 55.803 -0.236 0.000 0.812 188 Q CB 2.480 31.121 28.738 -0.161 0.000 1.353 188 Q HN -0.053 nan 8.270 nan 0.000 0.438 189 A N 1.799 124.447 122.820 -0.286 0.000 2.371 189 A HA 0.443 4.764 4.320 0.002 0.000 0.257 189 A C -1.121 176.337 177.584 -0.209 0.000 1.089 189 A CA 0.032 51.978 52.037 -0.152 0.000 0.794 189 A CB 0.061 19.136 19.000 0.125 0.000 1.029 189 A HN 0.551 nan 8.150 nan 0.000 0.488 190 Y N 1.395 121.867 120.300 0.286 0.000 2.587 190 Y HA 0.319 4.870 4.550 0.001 0.000 0.328 190 Y C 0.559 176.501 175.900 0.071 0.000 0.980 190 Y CA -0.684 57.517 58.100 0.168 0.000 1.272 190 Y CB 0.929 39.453 38.460 0.107 0.000 1.094 190 Y HN 0.710 nan 8.280 nan 0.000 0.503 191 K N 3.491 123.946 120.400 0.092 0.000 2.453 191 K HA -0.048 4.272 4.320 0.002 0.000 0.280 191 K C 0.744 177.229 176.600 -0.192 0.000 1.045 191 K CA 0.480 56.561 56.287 -0.344 0.000 1.059 191 K CB 0.610 32.828 32.500 -0.470 0.000 0.901 191 K HN 0.886 nan 8.250 nan 0.000 0.475 192 E N 1.767 121.830 120.200 -0.229 0.000 2.228 192 E HA 0.076 4.427 4.350 0.002 0.000 0.197 192 E C -0.058 176.429 176.600 -0.188 0.000 0.909 192 E CA -0.340 55.974 56.400 -0.144 0.000 0.911 192 E CB 0.307 29.958 29.700 -0.081 0.000 0.887 192 E HN 0.257 nan 8.360 nan 0.000 0.481 193 S N 0.631 116.181 115.700 -0.250 0.000 2.722 193 S HA 0.178 4.649 4.470 0.002 0.000 0.292 193 S C 0.520 174.873 174.600 -0.413 0.000 1.135 193 S CA -0.713 57.328 58.200 -0.265 0.000 1.003 193 S CB 1.366 64.447 63.200 -0.198 0.000 1.067 193 S HN 0.147 nan 8.310 nan 0.000 0.546 194 N N 0.247 118.649 118.700 -0.496 0.000 2.149 194 N HA -0.106 4.635 4.740 0.002 0.000 0.188 194 N C -0.199 174.632 175.510 -1.133 0.000 1.019 194 N CA 1.507 54.058 53.050 -0.832 0.000 0.857 194 N CB -0.089 37.757 38.487 -1.067 0.000 0.997 194 N HN 0.667 nan 8.380 nan 0.000 0.426 195 Y N -1.233 118.782 120.300 -0.475 0.000 2.629 195 Y HA 0.402 4.952 4.550 -0.000 0.000 0.282 195 Y C -0.033 175.541 175.900 -0.543 0.000 0.994 195 Y CA -0.610 56.946 58.100 -0.906 0.000 1.126 195 Y CB 0.538 38.464 38.460 -0.891 0.000 1.187 195 Y HN -0.193 nan 8.280 nan 0.000 0.600 196 S N 0.151 115.668 115.700 -0.305 0.000 2.603 196 S HA 0.630 5.101 4.470 0.002 0.000 0.274 196 S C -1.506 172.874 174.600 -0.367 0.000 1.168 196 S CA -0.341 57.746 58.200 -0.187 0.000 0.963 196 S CB 0.726 63.842 63.200 -0.140 0.000 1.078 196 S HN 0.230 nan 8.310 nan 0.000 0.477 197 Y N 1.507 121.532 120.300 -0.459 0.000 2.602 197 Y HA 0.767 5.318 4.550 0.002 0.000 0.330 197 Y C 0.675 176.247 175.900 -0.546 0.000 1.114 197 Y CA -0.595 57.197 58.100 -0.513 0.000 1.182 197 Y CB 2.238 40.321 38.460 -0.628 0.000 1.305 197 Y HN 0.618 nan 8.280 nan 0.000 0.502 198 S N 1.120 116.855 115.700 0.058 0.000 2.546 198 S HA 0.719 5.190 4.470 0.002 0.000 0.274 198 S C -2.099 172.763 174.600 0.437 0.000 1.121 198 S CA -0.591 57.777 58.200 0.281 0.000 0.887 198 S CB 2.026 65.360 63.200 0.223 0.000 1.094 198 S HN 0.473 nan 8.310 nan 0.000 0.474 199 L N 2.638 124.146 121.223 0.475 0.000 2.526 199 L HA 0.731 5.072 4.340 0.002 0.000 0.263 199 L C -0.390 176.659 176.870 0.299 0.000 0.943 199 L CA 0.046 55.103 54.840 0.362 0.000 0.859 199 L CB 1.918 44.162 42.059 0.308 0.000 1.313 199 L HN 0.790 nan 8.230 nan 0.000 0.406 200 S N 2.604 118.481 115.700 0.295 0.000 2.786 200 S HA 0.996 5.467 4.470 0.002 0.000 0.307 200 S C -0.313 174.441 174.600 0.257 0.000 1.121 200 S CA -0.108 58.249 58.200 0.261 0.000 0.975 200 S CB 1.743 65.084 63.200 0.236 0.000 1.220 200 S HN 1.139 nan 8.310 nan 0.000 0.550 201 S N -0.629 115.242 115.700 0.285 0.000 2.688 201 S HA 0.589 5.060 4.470 0.002 0.000 0.269 201 S C -2.193 172.614 174.600 0.345 0.000 1.060 201 S CA -0.962 57.439 58.200 0.335 0.000 0.844 201 S CB 0.830 64.322 63.200 0.487 0.000 1.095 201 S HN 1.277 nan 8.310 nan 0.000 0.466 202 R N 1.030 121.612 120.500 0.138 0.000 2.634 202 R HA 0.804 5.145 4.340 0.002 0.000 0.263 202 R C -2.095 173.854 176.300 -0.586 0.000 1.060 202 R CA -1.047 54.960 56.100 -0.156 0.000 0.898 202 R CB 0.908 31.159 30.300 -0.081 0.000 1.253 202 R HN 0.590 nan 8.270 nan 0.000 0.461 203 L N 0.696 121.404 121.223 -0.860 0.000 2.354 203 L HA 0.695 5.036 4.340 0.002 0.000 0.264 203 L C -1.175 175.410 176.870 -0.476 0.000 1.008 203 L CA -0.722 53.604 54.840 -0.856 0.000 0.819 203 L CB 2.280 43.549 42.059 -1.318 0.000 1.339 203 L HN 0.822 nan 8.230 nan 0.000 0.420 204 R N 2.885 123.186 120.500 -0.332 0.000 2.532 204 R HA 0.828 5.169 4.340 0.002 0.000 0.297 204 R C -1.913 174.290 176.300 -0.161 0.000 0.984 204 R CA -0.560 55.400 56.100 -0.233 0.000 0.884 204 R CB 1.742 31.931 30.300 -0.185 0.000 1.182 204 R HN 0.601 nan 8.270 nan 0.000 0.442 205 V N 1.679 121.519 119.914 -0.123 0.000 2.823 205 V HA 0.508 4.629 4.120 0.002 0.000 0.312 205 V C 0.034 176.141 176.094 0.022 0.000 1.072 205 V CA -1.228 61.060 62.300 -0.020 0.000 0.937 205 V CB 1.786 33.695 31.823 0.143 0.000 1.013 205 V HN 0.931 nan 8.190 nan 0.000 0.430 206 S N 2.063 117.800 115.700 0.062 0.000 2.558 206 S HA 0.280 4.751 4.470 0.002 0.000 0.293 206 S C 1.423 176.122 174.600 0.164 0.000 1.292 206 S CA 0.139 58.397 58.200 0.096 0.000 1.063 206 S CB 0.987 64.254 63.200 0.110 0.000 0.831 206 S HN 1.669 nan 8.310 nan 0.000 0.499 207 A N 3.541 126.432 122.820 0.118 0.000 1.917 207 A HA -0.121 4.200 4.320 0.002 0.000 0.219 207 A C 2.413 180.118 177.584 0.200 0.000 1.182 207 A CA 2.175 54.283 52.037 0.118 0.000 0.633 207 A CB -2.057 17.032 19.000 0.147 0.000 0.819 207 A HN 1.083 nan 8.150 nan 0.000 0.448 208 T N -2.170 112.543 114.554 0.264 0.000 2.759 208 T HA -0.208 4.143 4.350 0.002 0.000 0.269 208 T C 1.668 176.537 174.700 0.282 0.000 1.042 208 T CA 1.538 63.813 62.100 0.292 0.000 1.140 208 T CB -0.507 68.494 68.868 0.222 0.000 0.864 208 T HN 0.375 nan 8.240 nan 0.000 0.455 209 F N 0.779 120.829 119.950 0.167 0.000 2.206 209 F HA 0.099 4.627 4.527 0.001 0.000 0.298 209 F C 2.226 178.180 175.800 0.256 0.000 1.090 209 F CA 0.574 58.692 58.000 0.197 0.000 1.323 209 F CB -0.304 38.816 39.000 0.200 0.000 1.028 209 F HN 0.289 nan 8.300 nan 0.000 0.492 210 W N 0.347 121.710 121.300 0.105 0.000 2.525 210 W HA -0.185 4.476 4.660 0.002 0.000 0.259 210 W C 1.305 177.759 176.519 -0.110 0.000 1.253 210 W CA 1.345 58.650 57.345 -0.067 0.000 1.262 210 W CB -0.436 28.864 29.460 -0.267 0.000 1.122 210 W HN 0.149 nan 8.180 nan 0.000 0.607 211 H N -0.101 118.928 119.070 -0.068 0.000 2.497 211 H HA 0.005 4.562 4.556 0.002 0.000 0.282 211 H C 0.450 175.668 175.328 -0.183 0.000 1.003 211 H CA 0.598 56.540 56.048 -0.176 0.000 1.307 211 H CB -0.531 29.227 29.762 -0.007 0.000 1.437 211 H HN -0.043 nan 8.280 nan 0.000 0.544 212 N N 2.984 121.645 118.700 -0.065 0.000 2.429 212 N HA -0.038 4.703 4.740 0.002 0.000 0.271 212 N C -1.954 173.495 175.510 -0.100 0.000 1.272 212 N CA -1.231 51.755 53.050 -0.107 0.000 0.921 212 N CB 1.030 39.395 38.487 -0.203 0.000 1.128 212 N HN 0.046 nan 8.380 nan 0.000 0.481 213 P HA -0.021 nan 4.420 nan 0.000 0.242 213 P C 0.846 178.205 177.300 0.098 0.000 1.197 213 P CA 0.570 63.669 63.100 -0.003 0.000 0.765 213 P CB 0.150 31.805 31.700 -0.075 0.000 0.936 214 R N -0.542 119.998 120.500 0.067 0.000 2.246 214 R HA 0.067 4.408 4.340 0.002 0.000 0.199 214 R C 0.069 176.502 176.300 0.221 0.000 0.984 214 R CA 0.265 56.447 56.100 0.137 0.000 1.015 214 R CB -0.173 30.146 30.300 0.031 0.000 0.930 214 R HN 0.064 nan 8.270 nan 0.000 0.475 215 N N 1.416 120.137 118.700 0.035 0.000 2.514 215 N HA 0.020 4.761 4.740 0.002 0.000 0.277 215 N C -1.254 174.061 175.510 -0.325 0.000 1.126 215 N CA 0.058 52.977 53.050 -0.219 0.000 0.978 215 N CB 0.961 39.123 38.487 -0.542 0.000 1.106 215 N HN 0.261 nan 8.380 nan 0.000 0.461 216 H N 2.105 120.701 119.070 -0.790 0.000 2.538 216 H HA 0.402 4.959 4.556 0.002 0.000 0.353 216 H C -1.333 173.462 175.328 -0.889 0.000 1.109 216 H CA -0.568 54.857 56.048 -1.039 0.000 1.192 216 H CB 0.718 29.731 29.762 -1.248 0.000 1.555 216 H HN 0.332 nan 8.280 nan 0.000 0.518 217 F N 4.065 123.477 119.950 -0.897 0.000 2.499 217 F HA 0.409 4.937 4.527 0.002 0.000 0.333 217 F C 0.316 175.887 175.800 -0.382 0.000 1.138 217 F CA -0.762 57.045 58.000 -0.320 0.000 0.945 217 F CB 1.552 40.577 39.000 0.040 0.000 1.181 217 F HN 0.323 nan 8.300 nan 0.000 0.435 218 R N 2.705 123.242 120.500 0.061 0.000 2.561 218 R HA 0.721 5.062 4.340 0.002 0.000 0.297 218 R C -1.416 174.904 176.300 0.032 0.000 0.969 218 R CA -0.586 55.541 56.100 0.045 0.000 0.879 218 R CB 1.534 31.906 30.300 0.120 0.000 1.178 218 R HN 0.898 nan 8.270 nan 0.000 0.445 219 c N 3.856 122.324 118.600 -0.220 0.000 2.303 219 c HA 0.548 5.119 4.570 0.002 0.000 0.326 219 c C -0.570 173.310 174.090 -0.351 0.000 1.285 219 c CA -0.423 55.523 56.329 -0.638 0.000 1.675 219 c CB 0.992 42.907 42.510 -0.992 0.000 2.289 219 c HN 0.951 nan 8.230 nan 0.000 0.512 220 Q N 3.778 123.416 119.800 -0.270 0.000 2.330 220 Q HA 0.712 5.053 4.340 0.002 0.000 0.269 220 Q C -1.381 174.544 176.000 -0.125 0.000 1.022 220 Q CA -0.416 55.305 55.803 -0.137 0.000 0.796 220 Q CB 1.943 30.666 28.738 -0.026 0.000 1.271 220 Q HN 0.822 nan 8.270 nan 0.000 0.450 221 V N 3.968 123.808 119.914 -0.123 0.000 2.459 221 V HA 0.339 4.460 4.120 0.002 0.000 0.295 221 V C -0.635 175.413 176.094 -0.077 0.000 1.029 221 V CA -0.616 61.622 62.300 -0.104 0.000 0.874 221 V CB 1.754 33.497 31.823 -0.133 0.000 0.985 221 V HN 0.761 nan 8.190 nan 0.000 0.438 222 Q N 4.038 123.807 119.800 -0.051 0.000 2.462 222 Q HA 0.365 4.706 4.340 0.002 0.000 0.247 222 Q C -1.181 174.790 176.000 -0.047 0.000 1.044 222 Q CA -0.627 55.135 55.803 -0.068 0.000 0.803 222 Q CB 0.897 29.589 28.738 -0.076 0.000 1.190 222 Q HN 0.648 nan 8.270 nan 0.000 0.507 223 F N 3.538 123.357 119.950 -0.218 0.000 2.459 223 F HA 0.148 4.675 4.527 0.001 0.000 0.346 223 F C -0.387 175.248 175.800 -0.274 0.000 1.128 223 F CA 0.172 58.054 58.000 -0.196 0.000 1.268 223 F CB 0.574 39.485 39.000 -0.149 0.000 1.161 223 F HN 0.502 nan 8.300 nan 0.000 0.583 224 H N 5.141 123.657 119.070 -0.922 0.000 2.725 224 H HA 0.362 4.918 4.556 0.001 0.000 0.283 224 H C 0.357 175.085 175.328 -1.000 0.000 1.110 224 H CA -0.155 55.409 56.048 -0.807 0.000 1.289 224 H CB 0.734 30.039 29.762 -0.762 0.000 1.400 224 H HN 0.840 nan 8.280 nan 0.000 0.493 225 G N 2.448 110.818 108.800 -0.715 0.000 3.247 225 G HA2 0.409 4.370 3.960 0.002 0.000 0.163 225 G HA3 0.409 4.370 3.960 0.002 0.000 0.163 225 G C -0.034 174.729 174.900 -0.229 0.000 1.206 225 G CA -0.654 44.137 45.100 -0.515 0.000 0.918 225 G HN 0.340 nan 8.290 nan 0.000 0.625 226 L N 0.029 121.161 121.223 -0.152 0.000 2.468 226 L HA 0.564 4.905 4.340 0.002 0.000 0.254 226 L C 0.664 177.482 176.870 -0.087 0.000 1.171 226 L CA -0.329 54.456 54.840 -0.093 0.000 0.809 226 L CB 1.468 43.482 42.059 -0.074 0.000 1.155 226 L HN 0.480 nan 8.230 nan 0.000 0.473 227 S N -1.234 114.437 115.700 -0.048 0.000 2.745 227 S HA 0.261 4.732 4.470 0.002 0.000 0.306 227 S C 0.495 175.085 174.600 -0.018 0.000 1.137 227 S CA -0.530 57.645 58.200 -0.041 0.000 0.900 227 S CB 1.573 64.754 63.200 -0.032 0.000 1.176 227 S HN 0.625 nan 8.310 nan 0.000 0.520 228 E N 1.163 121.354 120.200 -0.015 0.000 2.097 228 E HA -0.178 4.173 4.350 0.002 0.000 0.196 228 E C 1.589 178.198 176.600 0.015 0.000 1.000 228 E CA 1.658 58.058 56.400 0.000 0.000 0.804 228 E CB -0.089 29.609 29.700 -0.003 0.000 0.740 228 E HN 0.696 nan 8.360 nan 0.000 0.454 229 E N 0.879 121.085 120.200 0.010 0.000 2.331 229 E HA -0.149 4.202 4.350 0.002 0.000 0.199 229 E C -0.476 176.142 176.600 0.031 0.000 1.008 229 E CA 0.601 57.011 56.400 0.016 0.000 0.843 229 E CB 0.028 29.732 29.700 0.008 0.000 0.761 229 E HN 0.304 nan 8.360 nan 0.000 0.507 230 D N 0.669 121.093 120.400 0.041 0.000 2.256 230 D HA 0.125 4.766 4.640 0.002 0.000 0.250 230 D C -0.759 175.611 176.300 0.117 0.000 1.093 230 D CA -0.106 53.937 54.000 0.072 0.000 0.882 230 D CB 1.237 42.078 40.800 0.068 0.000 1.185 230 D HN -0.084 nan 8.370 nan 0.000 0.437 231 K N 1.955 122.433 120.400 0.129 0.000 2.339 231 K HA 0.257 4.578 4.320 0.002 0.000 0.286 231 K C -0.797 175.961 176.600 0.263 0.000 1.050 231 K CA -0.482 55.891 56.287 0.145 0.000 0.956 231 K CB 1.415 33.962 32.500 0.080 0.000 0.990 231 K HN 0.473 nan 8.250 nan 0.000 0.475 232 W N 4.854 126.162 121.300 0.013 0.000 2.839 232 W HA 0.265 4.927 4.660 0.003 0.000 0.334 232 W C -2.280 174.248 176.519 0.014 0.000 1.064 232 W CA -1.972 55.383 57.345 0.018 0.000 1.236 232 W CB 1.300 30.773 29.460 0.023 0.000 1.405 232 W HN 0.521 nan 8.180 nan 0.000 0.478 233 P HA 0.001 nan 4.420 nan 0.000 0.278 233 P C 0.490 177.664 177.300 -0.210 0.000 1.268 233 P CA 0.435 63.290 63.100 -0.409 0.000 0.813 233 P CB 0.854 32.204 31.700 -0.582 0.000 1.180 234 E N -0.862 119.260 120.200 -0.130 0.000 2.216 234 E HA 0.019 4.370 4.350 0.002 0.000 0.192 234 E C 1.868 178.471 176.600 0.005 0.000 0.973 234 E CA 0.708 57.092 56.400 -0.026 0.000 0.851 234 E CB -0.395 29.291 29.700 -0.024 0.000 0.804 234 E HN 0.576 nan 8.360 nan 0.000 0.477 235 G N 1.444 110.221 108.800 -0.039 0.000 2.733 235 G HA2 -0.151 3.810 3.960 0.002 0.000 0.213 235 G HA3 -0.151 3.810 3.960 0.002 0.000 0.213 235 G C 0.826 175.784 174.900 0.097 0.000 1.351 235 G CA 0.074 45.179 45.100 0.008 0.000 0.853 235 G HN 0.134 nan 8.290 nan 0.000 0.590 236 S N 1.781 117.569 115.700 0.146 0.000 2.576 236 S HA 0.364 4.835 4.470 0.002 0.000 0.272 236 S C -2.241 172.675 174.600 0.527 0.000 1.352 236 S CA -0.703 57.687 58.200 0.318 0.000 1.021 236 S CB 1.165 64.609 63.200 0.406 0.000 0.887 236 S HN 0.150 nan 8.310 nan 0.000 0.542 237 P HA 0.228 nan 4.420 nan 0.000 0.275 237 P C -0.567 176.673 177.300 -0.100 0.000 1.228 237 P CA -0.494 62.698 63.100 0.153 0.000 0.786 237 P CB 0.424 32.156 31.700 0.053 0.000 0.927 238 K N 3.662 123.812 120.400 -0.418 0.000 2.401 238 K HA 0.104 4.425 4.320 0.002 0.000 0.278 238 K C -1.856 174.380 176.600 -0.608 0.000 1.018 238 K CA -1.265 54.415 56.287 -1.012 0.000 0.981 238 K CB -0.113 32.031 32.500 -0.594 0.000 0.933 238 K HN 0.292 nan 8.250 nan 0.000 0.477 239 P HA 0.007 nan 4.420 nan 0.000 0.220 239 P C -0.223 177.029 177.300 -0.080 0.000 1.778 239 P CA -0.328 62.641 63.100 -0.218 0.000 0.912 239 P CB -0.155 31.470 31.700 -0.125 0.000 1.861 240 V N -2.454 117.377 119.914 -0.138 0.000 3.857 240 V HA 0.218 4.339 4.120 0.002 0.000 0.275 240 V C 0.506 176.551 176.094 -0.083 0.000 0.992 240 V CA 0.111 62.340 62.300 -0.119 0.000 0.998 240 V CB -0.759 30.993 31.823 -0.118 0.000 1.234 240 V HN 0.051 nan 8.190 nan 0.000 0.438 241 T N 2.934 117.400 114.554 -0.148 0.000 2.743 241 T HA 0.526 4.877 4.350 0.002 0.000 0.293 241 T C -0.246 174.362 174.700 -0.154 0.000 0.945 241 T CA -0.262 61.708 62.100 -0.217 0.000 1.030 241 T CB 0.227 68.916 68.868 -0.299 0.000 0.912 241 T HN 0.883 nan 8.240 nan 0.000 0.483 242 Q N 2.671 122.407 119.800 -0.107 0.000 2.456 242 Q HA 0.500 4.841 4.340 0.002 0.000 0.283 242 Q C -1.148 174.795 176.000 -0.095 0.000 1.084 242 Q CA -1.290 54.464 55.803 -0.082 0.000 0.801 242 Q CB 1.477 30.195 28.738 -0.035 0.000 1.434 242 Q HN 0.221 nan 8.270 nan 0.000 0.419 243 N N 1.572 120.211 118.700 -0.102 0.000 2.767 243 N HA 0.361 5.102 4.740 0.002 0.000 0.238 243 N C -0.964 174.483 175.510 -0.104 0.000 1.083 243 N CA -0.059 52.926 53.050 -0.109 0.000 0.964 243 N CB 0.452 38.859 38.487 -0.134 0.000 1.252 243 N HN 0.521 nan 8.380 nan 0.000 0.512 244 I N 0.466 120.981 120.570 -0.091 0.000 2.395 244 I HA 0.178 4.349 4.170 0.002 0.000 0.289 244 I C 0.883 176.935 176.117 -0.107 0.000 1.023 244 I CA 0.022 61.268 61.300 -0.091 0.000 1.350 244 I CB 1.156 39.105 38.000 -0.084 0.000 1.409 244 I HN 0.188 nan 8.210 nan 0.000 0.507 245 S N 3.801 119.440 115.700 -0.102 0.000 2.740 245 S HA 0.954 5.425 4.470 0.002 0.000 0.300 245 S C -1.313 173.232 174.600 -0.091 0.000 1.147 245 S CA -0.510 57.622 58.200 -0.113 0.000 0.871 245 S CB 2.011 65.139 63.200 -0.120 0.000 1.173 245 S HN 0.761 nan 8.310 nan 0.000 0.510 246 A N 1.745 124.510 122.820 -0.091 0.000 2.547 246 A HA 0.596 4.917 4.320 0.002 0.000 0.300 246 A C -1.134 176.419 177.584 -0.052 0.000 1.061 246 A CA -0.757 51.241 52.037 -0.066 0.000 0.808 246 A CB 0.732 19.679 19.000 -0.088 0.000 1.304 246 A HN 0.749 nan 8.150 nan 0.000 0.393 247 E N 1.096 121.290 120.200 -0.010 0.000 2.431 247 E HA 0.914 5.265 4.350 0.002 0.000 0.268 247 E C -0.257 176.342 176.600 -0.002 0.000 0.953 247 E CA -0.989 55.388 56.400 -0.038 0.000 0.810 247 E CB 2.191 31.885 29.700 -0.009 0.000 1.369 247 E HN 1.863 nan 8.360 nan 0.000 0.440 248 A N -0.283 122.476 122.820 -0.101 0.000 2.597 248 A HA 0.518 4.839 4.320 0.002 0.000 0.292 248 A C -2.258 175.324 177.584 -0.004 0.000 1.057 248 A CA -0.889 51.200 52.037 0.085 0.000 0.674 248 A CB 0.594 19.738 19.000 0.240 0.000 1.278 248 A HN 0.605 nan 8.150 nan 0.000 0.416 249 W N 0.133 121.510 121.300 0.128 0.000 2.758 249 W HA 0.611 5.272 4.660 0.002 0.000 0.355 249 W C 0.887 177.281 176.519 -0.208 0.000 1.223 249 W CA 0.268 57.649 57.345 0.061 0.000 1.182 249 W CB 1.398 30.876 29.460 0.030 0.000 1.464 249 W HN 1.074 nan 8.180 nan 0.000 0.630 250 G N 0.560 109.422 108.800 0.102 0.000 2.507 250 G HA2 0.737 4.698 3.960 0.002 0.000 0.271 250 G HA3 0.737 4.698 3.960 0.002 0.000 0.271 250 G C -0.870 173.808 174.900 -0.370 0.000 1.189 250 G CA -0.625 44.220 45.100 -0.425 0.000 0.859 250 G HN 0.521 nan 8.290 nan 0.000 0.542 251 R N -0.983 119.206 120.500 -0.518 0.000 2.752 251 R HA 0.722 5.063 4.340 0.002 0.000 0.277 251 R C -0.945 175.379 176.300 0.039 0.000 1.024 251 R CA -0.849 55.144 56.100 -0.177 0.000 0.866 251 R CB 0.676 30.918 30.300 -0.096 0.000 1.278 251 R HN 0.938 nan 8.270 nan 0.000 0.473 252 A N 0.000 122.868 122.820 0.079 0.000 2.254 252 A HA 0.000 4.321 4.320 0.002 0.000 0.244 252 A CA 0.000 52.071 52.037 0.057 0.000 0.836 252 A CB 0.000 18.952 19.000 -0.080 0.000 0.831 252 A HN 0.000 nan 8.150 nan 0.000 0.486