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 3e20_1_B DATA FIRST_RESID 4 DATA SEQUENCE TAEKAIEIWK IRRLVKQLIN CHGNGTSMIT LIIPPGEQIS RYSNMLAEEY DATA SEQUENCE GTASNIKSRV NRLSVLSAIT STRERLKLYN KVPDNGLVIY CGEVIMEGNK DATA SEQUENCE TRKLNIDFEP FKPINTSQYL CDNKFHTEAL AELLXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX NVKYVQEKKL IQRFFDEISL DSGKYCFGVV DATA SEQUENCE DTMNALQEGA VETLLCFADL DMIRYXXXXX XXXXXITYMT KEQEEKDSXX DATA SEQUENCE XXXXXXXXXX XXXXXSSMLL SEWLAEHYKD YGANLEFVSD RSQEGMQFVK DATA SEQUENCE GFGGIGAVMR YQLDLSMLDP ESDE 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.668 174.700 -0.054 0.000 1.109 4 T CA 0.000 62.066 62.100 -0.056 0.000 1.349 4 T CB 0.000 68.841 68.868 -0.046 0.000 0.612 5 A N 2.407 125.201 122.820 -0.043 0.000 1.836 5 A HA 0.128 4.449 4.320 0.000 0.000 0.212 5 A C 1.785 179.352 177.584 -0.029 0.000 1.243 5 A CA 1.568 53.584 52.037 -0.035 0.000 0.620 5 A CB -0.774 18.216 19.000 -0.017 0.000 0.889 5 A HN 0.655 nan 8.150 nan 0.000 0.463 6 E N -0.434 119.764 120.200 -0.003 0.000 2.445 6 E HA 0.029 4.379 4.350 0.000 0.000 0.189 6 E C 1.418 178.014 176.600 -0.007 0.000 1.069 6 E CA -0.045 56.372 56.400 0.029 0.000 0.871 6 E CB 0.215 29.963 29.700 0.080 0.000 0.991 6 E HN 0.557 nan 8.360 nan 0.000 0.481 7 K N 1.347 121.709 120.400 -0.063 0.000 2.029 7 K HA 0.017 4.337 4.320 0.000 0.000 0.205 7 K C 2.150 178.692 176.600 -0.096 0.000 1.042 7 K CA 0.898 57.095 56.287 -0.150 0.000 0.949 7 K CB -0.029 32.373 32.500 -0.164 0.000 0.740 7 K HN 0.073 nan 8.250 nan 0.000 0.442 8 A N 1.470 124.259 122.820 -0.051 0.000 1.978 8 A HA -0.175 4.145 4.320 0.000 0.000 0.220 8 A C 2.006 179.645 177.584 0.092 0.000 1.170 8 A CA 1.342 53.378 52.037 -0.002 0.000 0.636 8 A CB -0.568 18.419 19.000 -0.022 0.000 0.810 8 A HN 0.436 nan 8.150 nan 0.000 0.448 9 I N -0.263 120.358 120.570 0.085 0.000 2.454 9 I HA -0.177 3.993 4.170 0.000 0.000 0.254 9 I C 2.066 178.378 176.117 0.326 0.000 1.156 9 I CA 1.435 62.850 61.300 0.193 0.000 1.433 9 I CB -0.106 37.942 38.000 0.080 0.000 1.082 9 I HN 0.293 nan 8.210 nan 0.000 0.432 10 E N 0.134 120.451 120.200 0.195 0.000 2.060 10 E HA -0.050 4.300 4.350 0.000 0.000 0.189 10 E C 2.341 179.041 176.600 0.167 0.000 0.974 10 E CA 1.113 57.643 56.400 0.217 0.000 0.808 10 E CB -0.305 29.524 29.700 0.215 0.000 0.768 10 E HN 0.491 nan 8.360 nan 0.000 0.453 11 I N 1.530 122.161 120.570 0.102 0.000 2.315 11 I HA -0.266 3.904 4.170 0.000 0.000 0.251 11 I C 2.569 178.727 176.117 0.068 0.000 1.125 11 I CA 1.158 62.499 61.300 0.068 0.000 1.392 11 I CB -0.511 37.508 38.000 0.031 0.000 1.065 11 I HN 0.289 nan 8.210 nan 0.000 0.424 12 W N 3.290 124.568 121.300 -0.038 0.000 2.317 12 W HA -0.263 4.397 4.660 0.000 0.000 0.318 12 W C 2.132 178.562 176.519 -0.149 0.000 1.227 12 W CA 1.550 58.828 57.345 -0.111 0.000 1.269 12 W CB -0.380 29.025 29.460 -0.092 0.000 1.155 12 W HN 0.068 nan 8.180 nan 0.000 0.484 13 K N -0.132 119.921 120.400 -0.579 0.000 2.057 13 K HA -0.187 4.133 4.320 0.000 0.000 0.206 13 K C 1.963 178.267 176.600 -0.493 0.000 1.050 13 K CA 1.635 57.481 56.287 -0.735 0.000 0.935 13 K CB -0.328 31.998 32.500 -0.290 0.000 0.715 13 K HN 0.116 nan 8.250 nan 0.000 0.439 14 I N 1.246 121.663 120.570 -0.255 0.000 2.163 14 I HA -0.298 3.872 4.170 0.000 0.000 0.243 14 I C 2.438 178.417 176.117 -0.231 0.000 1.085 14 I CA 1.462 62.658 61.300 -0.173 0.000 1.347 14 I CB -1.041 36.956 38.000 -0.006 0.000 1.044 14 I HN 0.251 nan 8.210 nan 0.000 0.408 15 R N 0.692 121.039 120.500 -0.256 0.000 2.096 15 R HA -0.161 4.179 4.340 0.000 0.000 0.235 15 R C 2.377 178.459 176.300 -0.364 0.000 1.127 15 R CA 1.087 57.037 56.100 -0.250 0.000 0.968 15 R CB 0.020 30.206 30.300 -0.190 0.000 0.861 15 R HN 0.202 nan 8.270 nan 0.000 0.440 16 R N 0.646 120.790 120.500 -0.592 0.000 2.092 16 R HA -0.102 4.238 4.340 0.000 0.000 0.231 16 R C 2.171 178.227 176.300 -0.407 0.000 1.119 16 R CA 0.724 56.464 56.100 -0.600 0.000 0.970 16 R CB -1.047 28.723 30.300 -0.883 0.000 0.864 16 R HN 0.238 nan 8.270 nan 0.000 0.440 17 L N 1.001 121.988 121.223 -0.393 0.000 1.961 17 L HA -0.136 4.204 4.340 0.000 0.000 0.210 17 L C 2.336 179.027 176.870 -0.299 0.000 1.072 17 L CA 1.763 56.394 54.840 -0.348 0.000 0.749 17 L CB -0.998 40.831 42.059 -0.384 0.000 0.889 17 L HN 0.061 nan 8.230 nan 0.000 0.432 18 V N -1.539 118.226 119.914 -0.248 0.000 2.439 18 V HA -0.338 3.782 4.120 0.000 0.000 0.253 18 V C 2.522 178.513 176.094 -0.171 0.000 1.074 18 V CA 2.398 64.581 62.300 -0.195 0.000 1.076 18 V CB -1.315 30.436 31.823 -0.119 0.000 0.664 18 V HN 0.671 nan 8.190 nan 0.000 0.461 19 K N 0.888 121.179 120.400 -0.183 0.000 2.155 19 K HA -0.183 4.137 4.320 0.000 0.000 0.203 19 K C 2.341 178.863 176.600 -0.131 0.000 1.052 19 K CA 1.698 57.897 56.287 -0.147 0.000 0.948 19 K CB -0.122 32.277 32.500 -0.169 0.000 0.728 19 K HN 0.871 nan 8.250 nan 0.000 0.448 20 Q N -0.194 119.507 119.800 -0.165 0.000 2.376 20 Q HA 0.011 4.351 4.340 0.000 0.000 0.206 20 Q C 1.991 177.918 176.000 -0.122 0.000 0.921 20 Q CA 0.198 55.921 55.803 -0.134 0.000 0.911 20 Q CB -0.001 28.644 28.738 -0.155 0.000 1.032 20 Q HN 0.247 nan 8.270 nan 0.000 0.510 21 L N 1.569 122.680 121.223 -0.186 0.000 2.023 21 L HA -0.074 4.266 4.340 0.000 0.000 0.205 21 L C 2.649 179.540 176.870 0.036 0.000 1.073 21 L CA 1.256 55.987 54.840 -0.181 0.000 0.745 21 L CB -0.509 41.278 42.059 -0.454 0.000 0.900 21 L HN 0.338 nan 8.230 nan 0.000 0.435 22 I N -3.084 117.477 120.570 -0.014 0.000 2.916 22 I HA -0.164 4.006 4.170 0.000 0.000 0.267 22 I C 2.131 178.263 176.117 0.025 0.000 1.263 22 I CA 1.079 62.392 61.300 0.022 0.000 1.471 22 I CB -0.507 37.481 38.000 -0.021 0.000 1.089 22 I HN 0.304 nan 8.210 nan 0.000 0.468 23 N N 2.001 120.708 118.700 0.012 0.000 2.207 23 N HA -0.054 4.686 4.740 0.000 0.000 0.182 23 N C 0.832 176.376 175.510 0.056 0.000 1.020 23 N CA 1.086 54.145 53.050 0.014 0.000 0.858 23 N CB 0.079 38.557 38.487 -0.014 0.000 0.991 23 N HN 0.664 nan 8.380 nan 0.000 0.427 24 C N 0.880 120.235 119.300 0.091 0.000 2.466 24 C HA 0.557 5.017 4.460 0.000 0.000 0.379 24 C C 0.189 175.293 174.990 0.189 0.000 1.251 24 C CA -1.020 58.077 59.018 0.132 0.000 2.263 24 C CB 0.249 28.074 27.740 0.141 0.000 2.511 24 C HN 0.417 nan 8.230 nan 0.000 0.573 25 H N 1.161 120.251 119.070 0.034 0.000 2.771 25 H HA 0.590 5.146 4.556 0.000 0.000 0.361 25 H C -0.372 174.941 175.328 -0.026 0.000 1.108 25 H CA 0.184 56.225 56.048 -0.012 0.000 1.201 25 H CB 1.894 31.646 29.762 -0.017 0.000 1.681 25 H HN 1.061 nan 8.280 nan 0.000 0.534 26 G N 2.496 110.890 108.800 -0.676 0.000 2.489 26 G HA2 0.214 4.174 3.960 0.000 0.000 0.327 26 G HA3 0.214 4.174 3.960 0.000 0.000 0.327 26 G C -0.776 173.672 174.900 -0.753 0.000 1.189 26 G CA -0.985 43.774 45.100 -0.569 0.000 0.962 26 G HN 0.755 nan 8.290 nan 0.000 0.486 27 N N -0.655 117.816 118.700 -0.381 0.000 2.473 27 N HA 0.555 5.295 4.740 0.000 0.000 0.291 27 N C 0.254 175.692 175.510 -0.120 0.000 1.083 27 N CA 0.042 52.965 53.050 -0.211 0.000 0.951 27 N CB 1.426 39.852 38.487 -0.101 0.000 1.164 27 N HN 1.532 nan 8.380 nan 0.000 0.480 28 G N 1.216 109.979 108.800 -0.061 0.000 3.379 28 G HA2 -0.166 3.794 3.960 0.000 0.000 0.653 28 G HA3 -0.166 3.794 3.960 0.000 0.000 0.653 28 G C 0.090 174.954 174.900 -0.060 0.000 0.872 28 G CA -0.215 44.859 45.100 -0.044 0.000 0.754 28 G HN 1.512 nan 8.290 nan 0.000 0.467 29 T N -0.318 114.212 114.554 -0.040 0.000 2.476 29 T HA 0.307 4.657 4.350 0.000 0.000 0.236 29 T C 1.125 175.784 174.700 -0.069 0.000 1.100 29 T CA 1.133 63.202 62.100 -0.051 0.000 1.485 29 T CB 0.541 69.390 68.868 -0.031 0.000 1.093 29 T HN 2.097 nan 8.240 nan 0.000 0.495 30 S N 3.433 119.073 115.700 -0.101 0.000 3.088 30 S HA 0.288 4.758 4.470 0.000 0.000 0.249 30 S C -0.032 174.496 174.600 -0.121 0.000 0.877 30 S CA -0.812 57.333 58.200 -0.092 0.000 1.184 30 S CB 0.048 63.200 63.200 -0.081 0.000 1.170 30 S HN 0.737 nan 8.310 nan 0.000 0.603 31 M N 3.105 122.593 119.600 -0.187 0.000 2.036 31 M HA 0.453 4.933 4.480 0.000 0.000 0.337 31 M C -0.861 175.342 176.300 -0.161 0.000 1.012 31 M CA -0.389 54.735 55.300 -0.294 0.000 0.962 31 M CB 0.806 33.007 32.600 -0.664 0.000 1.423 31 M HN 0.097 nan 8.290 nan 0.000 0.405 32 I N 3.920 124.478 120.570 -0.020 0.000 2.452 32 I HA 0.156 4.326 4.170 0.000 0.000 0.287 32 I C 0.893 177.039 176.117 0.049 0.000 1.079 32 I CA 0.329 61.607 61.300 -0.038 0.000 1.387 32 I CB 0.625 38.655 38.000 0.051 0.000 1.404 32 I HN 0.618 nan 8.210 nan 0.000 0.522 33 T N 5.415 119.899 114.554 -0.117 0.000 2.807 33 T HA 0.704 5.055 4.350 0.000 0.000 0.279 33 T C -0.818 173.715 174.700 -0.278 0.000 0.993 33 T CA -0.778 61.212 62.100 -0.183 0.000 0.970 33 T CB 1.863 70.719 68.868 -0.021 0.000 0.950 33 T HN 0.346 nan 8.240 nan 0.000 0.441 34 L N 3.615 124.644 121.223 -0.324 0.000 2.476 34 L HA 0.763 5.103 4.340 0.000 0.000 0.269 34 L C -2.061 174.647 176.870 -0.271 0.000 0.965 34 L CA -0.740 53.986 54.840 -0.189 0.000 0.845 34 L CB 1.650 43.671 42.059 -0.063 0.000 1.259 34 L HN 0.792 nan 8.230 nan 0.000 0.403 35 I N 6.374 126.804 120.570 -0.233 0.000 2.439 35 I HA 0.474 4.644 4.170 0.000 0.000 0.285 35 I C -0.691 175.249 176.117 -0.296 0.000 1.021 35 I CA -0.064 61.087 61.300 -0.249 0.000 1.091 35 I CB 1.808 39.706 38.000 -0.168 0.000 1.242 35 I HN 0.417 nan 8.210 nan 0.000 0.439 36 I N 8.630 128.986 120.570 -0.357 0.000 2.354 36 I HA 0.390 4.560 4.170 0.000 0.000 0.286 36 I C -2.129 173.855 176.117 -0.222 0.000 1.007 36 I CA -1.837 59.207 61.300 -0.427 0.000 1.167 36 I CB 1.558 39.209 38.000 -0.580 0.000 1.320 36 I HN 0.303 nan 8.210 nan 0.000 0.458 37 P HA 0.201 nan 4.420 nan 0.000 0.273 37 P C -2.602 174.668 177.300 -0.050 0.000 1.250 37 P CA -1.348 61.712 63.100 -0.066 0.000 0.793 37 P CB -0.316 31.375 31.700 -0.015 0.000 1.011 38 P HA 0.015 nan 4.420 nan 0.000 0.273 38 P C 0.953 178.249 177.300 -0.006 0.000 1.250 38 P CA 0.725 63.804 63.100 -0.034 0.000 0.793 38 P CB -0.088 31.593 31.700 -0.031 0.000 1.011 39 G N -0.993 107.805 108.800 -0.004 0.000 2.304 39 G HA2 -0.206 3.754 3.960 0.000 0.000 0.252 39 G HA3 -0.206 3.754 3.960 0.000 0.000 0.252 39 G C 0.290 175.205 174.900 0.025 0.000 1.014 39 G CA 0.022 45.127 45.100 0.008 0.000 0.619 39 G HN 0.595 nan 8.290 nan 0.000 0.525 40 E N 0.891 121.119 120.200 0.047 0.000 2.392 40 E HA 0.425 4.775 4.350 0.000 0.000 0.259 40 E C 0.413 177.062 176.600 0.081 0.000 1.108 40 E CA 0.075 56.531 56.400 0.094 0.000 0.916 40 E CB 0.477 30.303 29.700 0.211 0.000 0.989 40 E HN 0.550 nan 8.360 nan 0.000 0.432 41 Q N 0.781 120.632 119.800 0.085 0.000 2.230 41 Q HA 0.263 4.603 4.340 0.000 0.000 0.253 41 Q C 1.172 177.250 176.000 0.131 0.000 0.919 41 Q CA -0.209 55.638 55.803 0.073 0.000 0.908 41 Q CB 1.507 30.266 28.738 0.035 0.000 1.245 41 Q HN 0.493 nan 8.270 nan 0.000 0.437 42 I N 0.500 121.137 120.570 0.112 0.000 2.163 42 I HA -0.353 3.817 4.170 0.000 0.000 0.243 42 I C 1.983 178.179 176.117 0.133 0.000 1.085 42 I CA 1.663 63.050 61.300 0.144 0.000 1.347 42 I CB -0.263 37.802 38.000 0.109 0.000 1.044 42 I HN 0.789 nan 8.210 nan 0.000 0.408 43 S N 0.630 116.371 115.700 0.069 0.000 2.420 43 S HA -0.298 4.172 4.470 0.000 0.000 0.237 43 S C 2.075 176.675 174.600 0.001 0.000 1.023 43 S CA 1.319 59.538 58.200 0.031 0.000 0.991 43 S CB -0.599 62.607 63.200 0.009 0.000 0.792 43 S HN 0.420 nan 8.310 nan 0.000 0.488 44 R N -0.162 120.323 120.500 -0.024 0.000 2.066 44 R HA -0.033 4.307 4.340 0.000 0.000 0.232 44 R C 2.016 178.185 176.300 -0.218 0.000 1.131 44 R CA 1.745 57.749 56.100 -0.160 0.000 0.955 44 R CB -0.353 29.781 30.300 -0.277 0.000 0.851 44 R HN 0.590 nan 8.270 nan 0.000 0.432 45 Y N -0.480 119.804 120.300 -0.027 0.000 2.286 45 Y HA -0.100 4.450 4.550 0.000 0.000 0.293 45 Y C 2.758 178.634 175.900 -0.040 0.000 1.124 45 Y CA 1.282 59.361 58.100 -0.036 0.000 1.178 45 Y CB -0.385 38.067 38.460 -0.013 0.000 1.010 45 Y HN 0.116 nan 8.280 nan 0.000 0.536 46 S N 1.155 116.926 115.700 0.119 0.000 2.378 46 S HA -0.272 4.198 4.470 0.000 0.000 0.221 46 S C 1.632 176.237 174.600 0.008 0.000 1.037 46 S CA 1.951 60.185 58.200 0.057 0.000 1.069 46 S CB -0.925 62.300 63.200 0.041 0.000 1.006 46 S HN 0.744 nan 8.310 nan 0.000 0.423 47 N N 0.105 118.794 118.700 -0.018 0.000 2.485 47 N HA -0.020 4.721 4.740 0.000 0.000 0.199 47 N C 1.588 177.060 175.510 -0.063 0.000 1.236 47 N CA 0.072 53.098 53.050 -0.041 0.000 0.852 47 N CB -0.011 38.450 38.487 -0.043 0.000 1.018 47 N HN 0.417 nan 8.380 nan 0.000 0.457 48 M N 0.967 120.521 119.600 -0.076 0.000 2.398 48 M HA 0.078 4.558 4.480 0.000 0.000 0.261 48 M C 1.637 177.853 176.300 -0.139 0.000 1.125 48 M CA 0.718 55.944 55.300 -0.124 0.000 1.183 48 M CB -0.421 32.081 32.600 -0.164 0.000 1.322 48 M HN 0.230 nan 8.290 nan 0.000 0.467 49 L N 1.051 122.205 121.223 -0.114 0.000 2.081 49 L HA -0.196 4.144 4.340 0.000 0.000 0.212 49 L C 2.765 179.637 176.870 0.004 0.000 1.080 49 L CA 1.423 56.213 54.840 -0.084 0.000 0.754 49 L CB -1.356 40.712 42.059 0.015 0.000 0.893 49 L HN 0.386 nan 8.230 nan 0.000 0.433 50 A N -0.025 122.793 122.820 -0.004 0.000 1.908 50 A HA -0.261 4.059 4.320 0.000 0.000 0.218 50 A C 2.205 179.807 177.584 0.030 0.000 1.181 50 A CA 2.050 54.087 52.037 -0.001 0.000 0.627 50 A CB -0.453 18.520 19.000 -0.045 0.000 0.818 50 A HN 0.465 nan 8.150 nan 0.000 0.445 51 E N -0.637 119.556 120.200 -0.011 0.000 2.047 51 E HA -0.138 4.212 4.350 0.000 0.000 0.191 51 E C 2.009 178.617 176.600 0.013 0.000 0.987 51 E CA 0.949 57.345 56.400 -0.007 0.000 0.799 51 E CB -0.078 29.596 29.700 -0.045 0.000 0.752 51 E HN 0.483 nan 8.360 nan 0.000 0.449 52 E N -0.030 120.152 120.200 -0.030 0.000 2.209 52 E HA -0.223 4.127 4.350 0.000 0.000 0.196 52 E C 1.704 178.337 176.600 0.055 0.000 0.993 52 E CA 0.877 57.263 56.400 -0.023 0.000 0.819 52 E CB -0.232 29.392 29.700 -0.127 0.000 0.745 52 E HN 0.448 nan 8.360 nan 0.000 0.477 53 Y N 0.721 121.006 120.300 -0.026 0.000 2.242 53 Y HA -0.117 4.433 4.550 0.000 0.000 0.291 53 Y C 2.356 178.252 175.900 -0.006 0.000 1.137 53 Y CA 1.636 59.733 58.100 -0.005 0.000 1.181 53 Y CB -0.257 38.199 38.460 -0.007 0.000 0.989 53 Y HN 0.041 nan 8.280 nan 0.000 0.527 54 G N -1.118 107.829 108.800 0.246 0.000 2.404 54 G HA2 -0.225 3.735 3.960 0.000 0.000 0.215 54 G HA3 -0.225 3.735 3.960 0.000 0.000 0.215 54 G C 1.645 176.580 174.900 0.059 0.000 1.174 54 G CA 1.326 46.517 45.100 0.152 0.000 0.780 54 G HN 0.367 nan 8.290 nan 0.000 0.537 55 T N 1.834 116.410 114.554 0.035 0.000 2.684 55 T HA -0.090 4.260 4.350 0.000 0.000 0.267 55 T C 2.748 177.443 174.700 -0.008 0.000 1.036 55 T CA 1.719 63.826 62.100 0.011 0.000 1.148 55 T CB -0.448 68.425 68.868 0.009 0.000 0.863 55 T HN 0.364 nan 8.240 nan 0.000 0.436 56 A N 0.551 123.353 122.820 -0.030 0.000 2.125 56 A HA -0.032 4.288 4.320 0.000 0.000 0.219 56 A C 2.422 179.948 177.584 -0.097 0.000 1.156 56 A CA 1.642 53.637 52.037 -0.070 0.000 0.671 56 A CB -0.692 18.238 19.000 -0.116 0.000 0.794 56 A HN 0.424 nan 8.150 nan 0.000 0.459 57 S N 0.339 115.989 115.700 -0.083 0.000 2.561 57 S HA -0.026 4.444 4.470 0.000 0.000 0.225 57 S C 0.161 174.741 174.600 -0.033 0.000 0.977 57 S CA 0.052 58.210 58.200 -0.069 0.000 0.926 57 S CB -0.470 62.720 63.200 -0.016 0.000 0.769 57 S HN 0.615 nan 8.310 nan 0.000 0.533 58 N N 1.800 120.486 118.700 -0.023 0.000 2.767 58 N HA 0.378 5.118 4.740 0.000 0.000 0.238 58 N C 0.011 175.511 175.510 -0.018 0.000 1.083 58 N CA -0.039 53.002 53.050 -0.014 0.000 0.964 58 N CB 0.893 39.376 38.487 -0.005 0.000 1.252 58 N HN 0.341 nan 8.380 nan 0.000 0.512 59 I N 0.245 120.802 120.570 -0.022 0.000 4.706 59 I HA 0.028 4.198 4.170 0.000 0.000 0.321 59 I C 0.568 176.675 176.117 -0.016 0.000 1.249 59 I CA -0.044 61.243 61.300 -0.021 0.000 1.321 59 I CB 0.380 38.361 38.000 -0.031 0.000 1.342 59 I HN 0.125 nan 8.210 nan 0.000 0.463 60 K N 0.275 120.666 120.400 -0.015 0.000 3.606 60 K HA -0.149 4.171 4.320 0.000 0.000 0.289 60 K C 0.275 176.868 176.600 -0.012 0.000 1.221 60 K CA 1.156 57.436 56.287 -0.011 0.000 1.028 60 K CB -1.805 30.690 32.500 -0.007 0.000 1.299 60 K HN 0.323 nan 8.250 nan 0.000 0.454 61 S N 1.940 117.630 115.700 -0.015 0.000 3.489 61 S HA 0.274 4.744 4.470 0.000 0.000 0.227 61 S C 1.180 175.768 174.600 -0.019 0.000 1.360 61 S CA -0.504 57.686 58.200 -0.015 0.000 0.934 61 S CB 1.124 64.314 63.200 -0.016 0.000 1.410 61 S HN 0.139 nan 8.310 nan 0.000 0.483 62 R N 1.073 121.564 120.500 -0.015 0.000 2.159 62 R HA -0.180 4.160 4.340 0.000 0.000 0.249 62 R C 1.685 177.973 176.300 -0.018 0.000 1.136 62 R CA 1.944 58.034 56.100 -0.016 0.000 0.951 62 R CB -0.892 29.402 30.300 -0.010 0.000 0.876 62 R HN 0.477 nan 8.270 nan 0.000 0.440 63 V N 0.982 120.886 119.914 -0.016 0.000 2.407 63 V HA -0.232 3.888 4.120 0.000 0.000 0.248 63 V C 1.977 178.056 176.094 -0.024 0.000 1.055 63 V CA 2.049 64.338 62.300 -0.017 0.000 1.049 63 V CB -0.663 31.152 31.823 -0.014 0.000 0.662 63 V HN 0.402 nan 8.190 nan 0.000 0.455 64 N N -0.009 118.675 118.700 -0.026 0.000 2.220 64 N HA -0.098 4.642 4.740 0.000 0.000 0.182 64 N C 2.020 177.505 175.510 -0.041 0.000 1.023 64 N CA 1.012 54.043 53.050 -0.033 0.000 0.856 64 N CB -0.231 38.239 38.487 -0.029 0.000 0.997 64 N HN 0.199 nan 8.380 nan 0.000 0.429 65 R N 0.247 120.722 120.500 -0.041 0.000 2.103 65 R HA -0.147 4.193 4.340 0.000 0.000 0.234 65 R C 1.967 178.225 176.300 -0.071 0.000 1.132 65 R CA 1.481 57.546 56.100 -0.058 0.000 0.925 65 R CB -0.957 29.311 30.300 -0.053 0.000 0.842 65 R HN 0.278 nan 8.270 nan 0.000 0.430 66 L N 0.800 121.991 121.223 -0.053 0.000 2.089 66 L HA -0.242 4.098 4.340 0.000 0.000 0.213 66 L C 2.601 179.443 176.870 -0.046 0.000 1.079 66 L CA 1.977 56.789 54.840 -0.046 0.000 0.758 66 L CB -0.670 41.374 42.059 -0.025 0.000 0.891 66 L HN 0.193 nan 8.230 nan 0.000 0.433 67 S N -1.607 114.068 115.700 -0.042 0.000 2.345 67 S HA -0.146 4.324 4.470 0.000 0.000 0.220 67 S C 1.954 176.528 174.600 -0.043 0.000 1.031 67 S CA 1.413 59.590 58.200 -0.037 0.000 0.996 67 S CB -0.233 62.943 63.200 -0.039 0.000 0.882 67 S HN 0.274 nan 8.310 nan 0.000 0.445 68 V N 2.632 122.510 119.914 -0.059 0.000 2.407 68 V HA -0.161 3.959 4.120 0.000 0.000 0.248 68 V C 2.366 178.404 176.094 -0.093 0.000 1.055 68 V CA 1.662 63.925 62.300 -0.063 0.000 1.049 68 V CB -0.869 30.913 31.823 -0.068 0.000 0.662 68 V HN 0.448 nan 8.190 nan 0.000 0.455 69 L N 0.082 121.208 121.223 -0.162 0.000 1.989 69 L HA -0.193 4.147 4.340 0.000 0.000 0.211 69 L C 2.668 179.497 176.870 -0.069 0.000 1.071 69 L CA 2.133 56.803 54.840 -0.284 0.000 0.749 69 L CB -0.783 41.088 42.059 -0.313 0.000 0.890 69 L HN 0.375 nan 8.230 nan 0.000 0.431 70 S N -0.894 114.798 115.700 -0.013 0.000 2.474 70 S HA -0.035 4.435 4.470 0.000 0.000 0.235 70 S C 1.875 176.507 174.600 0.052 0.000 0.997 70 S CA 0.922 59.148 58.200 0.043 0.000 0.949 70 S CB 0.030 63.247 63.200 0.029 0.000 0.766 70 S HN 0.428 nan 8.310 nan 0.000 0.517 71 A N 1.206 124.047 122.820 0.036 0.000 1.903 71 A HA 0.213 4.533 4.320 0.000 0.000 0.213 71 A C 1.972 179.610 177.584 0.089 0.000 1.185 71 A CA 0.711 52.782 52.037 0.056 0.000 0.628 71 A CB -0.542 18.478 19.000 0.034 0.000 0.830 71 A HN 0.566 nan 8.150 nan 0.000 0.446 72 I N -0.244 120.383 120.570 0.095 0.000 2.226 72 I HA -0.225 3.945 4.170 0.000 0.000 0.245 72 I C 2.563 178.783 176.117 0.173 0.000 1.100 72 I CA 1.708 63.099 61.300 0.151 0.000 1.374 72 I CB -0.659 37.434 38.000 0.155 0.000 1.057 72 I HN 0.233 nan 8.210 nan 0.000 0.413 73 T N -0.299 114.374 114.554 0.198 0.000 2.684 73 T HA -0.203 4.147 4.350 0.000 0.000 0.267 73 T C 2.148 176.907 174.700 0.099 0.000 1.036 73 T CA 1.935 64.138 62.100 0.171 0.000 1.148 73 T CB -0.232 68.749 68.868 0.188 0.000 0.863 73 T HN 0.236 nan 8.240 nan 0.000 0.436 74 S N 0.119 115.872 115.700 0.088 0.000 2.400 74 S HA -0.131 4.339 4.470 0.000 0.000 0.232 74 S C 2.201 176.837 174.600 0.060 0.000 1.025 74 S CA 1.608 59.847 58.200 0.065 0.000 0.993 74 S CB -0.547 62.693 63.200 0.065 0.000 0.808 74 S HN 0.576 nan 8.310 nan 0.000 0.478 75 T N 1.207 115.809 114.554 0.080 0.000 2.732 75 T HA -0.011 4.339 4.350 0.000 0.000 0.261 75 T C 1.911 176.645 174.700 0.057 0.000 1.040 75 T CA 0.915 63.062 62.100 0.077 0.000 1.145 75 T CB -0.230 68.707 68.868 0.114 0.000 0.866 75 T HN 0.328 nan 8.240 nan 0.000 0.427 76 R N 1.082 121.623 120.500 0.068 0.000 2.097 76 R HA -0.118 4.222 4.340 0.000 0.000 0.236 76 R C 2.117 178.427 176.300 0.016 0.000 1.135 76 R CA 1.790 57.919 56.100 0.048 0.000 0.934 76 R CB -0.137 30.192 30.300 0.049 0.000 0.846 76 R HN 0.458 nan 8.270 nan 0.000 0.431 77 E N -0.738 119.467 120.200 0.008 0.000 2.502 77 E HA -0.130 4.220 4.350 0.000 0.000 0.194 77 E C 1.704 178.279 176.600 -0.043 0.000 1.062 77 E CA 0.133 56.524 56.400 -0.016 0.000 0.867 77 E CB 0.272 29.965 29.700 -0.012 0.000 0.888 77 E HN 0.152 nan 8.360 nan 0.000 0.510 78 R N 1.005 121.480 120.500 -0.042 0.000 2.066 78 R HA -0.067 4.273 4.340 0.000 0.000 0.224 78 R C 2.034 178.239 176.300 -0.158 0.000 1.122 78 R CA 0.796 56.840 56.100 -0.094 0.000 0.974 78 R CB -0.761 29.508 30.300 -0.051 0.000 0.871 78 R HN 0.143 nan 8.270 nan 0.000 0.435 79 L N 1.299 122.482 121.223 -0.068 0.000 2.079 79 L HA -0.096 4.244 4.340 0.000 0.000 0.210 79 L C 1.756 178.605 176.870 -0.034 0.000 1.081 79 L CA 1.930 56.757 54.840 -0.023 0.000 0.752 79 L CB -0.397 41.687 42.059 0.041 0.000 0.896 79 L HN 0.204 nan 8.230 nan 0.000 0.433 80 K N -0.752 119.624 120.400 -0.040 0.000 2.211 80 K HA -0.157 4.163 4.320 0.000 0.000 0.204 80 K C 2.047 178.610 176.600 -0.061 0.000 1.047 80 K CA 1.316 57.586 56.287 -0.028 0.000 0.935 80 K CB -0.309 32.175 32.500 -0.026 0.000 0.728 80 K HN 0.389 nan 8.250 nan 0.000 0.452 81 L N 0.110 121.235 121.223 -0.164 0.000 2.265 81 L HA -0.147 4.193 4.340 0.000 0.000 0.215 81 L C 0.716 177.491 176.870 -0.159 0.000 1.117 81 L CA 0.852 55.565 54.840 -0.212 0.000 0.782 81 L CB -0.184 41.673 42.059 -0.336 0.000 0.914 81 L HN 0.152 nan 8.230 nan 0.000 0.441 82 Y N -0.985 119.313 120.300 -0.003 0.000 2.301 82 Y HA 0.071 4.621 4.550 0.000 0.000 0.325 82 Y C 1.123 177.020 175.900 -0.004 0.000 1.203 82 Y CA -0.852 57.243 58.100 -0.008 0.000 1.255 82 Y CB 0.685 39.134 38.460 -0.018 0.000 1.232 82 Y HN -0.098 nan 8.280 nan 0.000 0.501 83 N N 1.055 119.863 118.700 0.179 0.000 2.294 83 N HA 0.061 4.801 4.740 0.000 0.000 0.186 83 N C -0.618 174.928 175.510 0.061 0.000 1.107 83 N CA 0.336 53.441 53.050 0.090 0.000 0.884 83 N CB 0.514 39.039 38.487 0.062 0.000 1.030 83 N HN 0.417 nan 8.380 nan 0.000 0.482 84 K N -0.394 120.034 120.400 0.047 0.000 2.542 84 K HA 0.311 4.631 4.320 0.000 0.000 0.259 84 K C -1.384 175.188 176.600 -0.048 0.000 0.932 84 K CA -0.488 55.801 56.287 0.004 0.000 0.820 84 K CB 1.633 34.126 32.500 -0.011 0.000 1.345 84 K HN -0.305 nan 8.250 nan 0.000 0.432 85 V N 6.067 125.952 119.914 -0.049 0.000 2.416 85 V HA 0.116 4.236 4.120 0.000 0.000 0.267 85 V C -1.753 174.249 176.094 -0.152 0.000 1.007 85 V CA -0.774 61.459 62.300 -0.112 0.000 1.102 85 V CB -0.686 31.093 31.823 -0.074 0.000 1.035 85 V HN 0.702 nan 8.190 nan 0.000 0.473 86 P HA -0.024 nan 4.420 nan 0.000 0.265 86 P C -0.035 177.168 177.300 -0.162 0.000 1.187 86 P CA -0.181 62.786 63.100 -0.222 0.000 0.766 86 P CB 0.396 31.893 31.700 -0.339 0.000 0.820 87 D N 2.704 123.037 120.400 -0.111 0.000 8.055 87 D HA -0.204 4.436 4.640 0.000 0.000 0.185 87 D C -0.003 176.247 176.300 -0.083 0.000 1.453 87 D CA 1.352 55.305 54.000 -0.077 0.000 0.911 87 D CB -1.758 39.008 40.800 -0.057 0.000 1.701 87 D HN 0.452 nan 8.370 nan 0.000 0.977 88 N N 0.624 119.277 118.700 -0.078 0.000 2.590 88 N HA -0.035 4.705 4.740 0.000 0.000 0.273 88 N C 0.161 175.608 175.510 -0.105 0.000 1.210 88 N CA 0.246 53.255 53.050 -0.068 0.000 0.676 88 N CB -0.829 37.640 38.487 -0.030 0.000 0.881 88 N HN 0.726 nan 8.380 nan 0.000 0.550 89 G N 0.406 109.123 108.800 -0.138 0.000 2.535 89 G HA2 0.313 4.273 3.960 0.000 0.000 0.662 89 G HA3 0.313 4.273 3.960 0.000 0.000 0.662 89 G C -1.874 172.869 174.900 -0.263 0.000 1.417 89 G CA -0.863 44.123 45.100 -0.190 0.000 0.866 89 G HN 0.352 nan 8.290 nan 0.000 0.647 90 L N 1.694 122.740 121.223 -0.295 0.000 2.588 90 L HA 0.707 5.047 4.340 0.000 0.000 0.263 90 L C -1.043 175.610 176.870 -0.362 0.000 0.935 90 L CA -0.659 53.981 54.840 -0.334 0.000 0.891 90 L CB 1.731 43.632 42.059 -0.264 0.000 1.318 90 L HN 0.786 nan 8.230 nan 0.000 0.409 91 V N 5.770 125.398 119.914 -0.476 0.000 2.656 91 V HA 0.621 4.741 4.120 0.000 0.000 0.307 91 V C -0.229 175.713 176.094 -0.254 0.000 1.051 91 V CA -0.487 61.534 62.300 -0.466 0.000 0.893 91 V CB 2.499 33.885 31.823 -0.729 0.000 0.999 91 V HN 0.573 nan 8.190 nan 0.000 0.426 92 I N 4.406 124.838 120.570 -0.230 0.000 2.512 92 I HA 0.459 4.629 4.170 0.000 0.000 0.287 92 I C -1.572 174.419 176.117 -0.210 0.000 1.069 92 I CA -0.462 60.787 61.300 -0.086 0.000 1.056 92 I CB 2.078 40.057 38.000 -0.034 0.000 1.229 92 I HN 0.519 nan 8.210 nan 0.000 0.429 93 Y N 5.047 125.383 120.300 0.060 0.000 2.352 93 Y HA 0.594 5.144 4.550 0.000 0.000 0.339 93 Y C 0.017 175.983 175.900 0.111 0.000 0.992 93 Y CA -0.446 57.682 58.100 0.048 0.000 1.100 93 Y CB 1.955 40.226 38.460 -0.315 0.000 1.192 93 Y HN 0.540 nan 8.280 nan 0.000 0.458 94 C N 2.232 121.811 119.300 0.465 0.000 3.086 94 C HA 0.940 5.400 4.460 0.000 0.000 0.311 94 C C -0.141 175.064 174.990 0.359 0.000 1.260 94 C CA 0.276 59.491 59.018 0.329 0.000 1.426 94 C CB 0.978 28.826 27.740 0.181 0.000 1.826 94 C HN 1.194 nan 8.230 nan 0.000 0.474 95 G N 3.607 112.555 108.800 0.247 0.000 2.326 95 G HA2 0.314 4.274 3.960 0.000 0.000 0.413 95 G HA3 0.314 4.274 3.960 0.000 0.000 0.413 95 G C -1.481 173.501 174.900 0.137 0.000 1.444 95 G CA -0.154 45.030 45.100 0.141 0.000 1.002 95 G HN 1.145 nan 8.290 nan 0.000 0.649 96 E N -0.694 119.539 120.200 0.055 0.000 2.175 96 E HA 0.655 5.005 4.350 0.000 0.000 0.278 96 E C -0.829 175.779 176.600 0.014 0.000 0.969 96 E CA -1.057 55.370 56.400 0.045 0.000 0.796 96 E CB 2.604 32.316 29.700 0.020 0.000 1.104 96 E HN 0.928 nan 8.360 nan 0.000 0.395 97 V N 4.959 124.896 119.914 0.038 0.000 2.628 97 V HA 0.373 4.493 4.120 0.000 0.000 0.306 97 V C 0.134 176.229 176.094 0.002 0.000 1.045 97 V CA -1.013 61.297 62.300 0.016 0.000 0.905 97 V CB 1.451 33.332 31.823 0.096 0.000 0.997 97 V HN 0.812 nan 8.190 nan 0.000 0.436 98 I N 4.431 124.986 120.570 -0.026 0.000 2.948 98 I HA 0.390 4.560 4.170 0.000 0.000 0.290 98 I C -0.170 175.955 176.117 0.013 0.000 1.226 98 I CA 0.390 61.684 61.300 -0.010 0.000 1.413 98 I CB 0.469 38.461 38.000 -0.013 0.000 1.352 98 I HN 0.744 nan 8.210 nan 0.000 0.597 99 M N 3.486 123.095 119.600 0.013 0.000 2.664 99 M HA 0.384 4.864 4.480 0.000 0.000 0.279 99 M C -0.579 175.731 176.300 0.016 0.000 1.275 99 M CA -0.516 54.794 55.300 0.017 0.000 0.829 99 M CB 1.925 34.535 32.600 0.016 0.000 1.727 99 M HN 0.772 nan 8.290 nan 0.000 0.459 100 E N 0.055 120.265 120.200 0.017 0.000 2.398 100 E HA 0.386 4.736 4.350 0.000 0.000 0.263 100 E C 0.623 177.231 176.600 0.013 0.000 1.046 100 E CA 1.344 57.753 56.400 0.016 0.000 0.908 100 E CB 0.288 29.997 29.700 0.016 0.000 0.963 100 E HN 0.905 nan 8.360 nan 0.000 0.431 101 G N 3.900 112.707 108.800 0.012 0.000 2.199 101 G HA2 -0.370 3.590 3.960 0.000 0.000 0.254 101 G HA3 -0.370 3.590 3.960 0.000 0.000 0.254 101 G C 0.648 175.553 174.900 0.009 0.000 0.982 101 G CA 0.492 45.598 45.100 0.010 0.000 0.632 101 G HN 0.776 nan 8.290 nan 0.000 0.529 102 N N -1.345 117.361 118.700 0.009 0.000 2.901 102 N HA -0.146 4.594 4.740 0.000 0.000 0.248 102 N C -0.199 175.314 175.510 0.006 0.000 1.044 102 N CA 1.789 54.843 53.050 0.007 0.000 0.847 102 N CB -0.769 37.722 38.487 0.006 0.000 1.127 102 N HN 0.771 nan 8.380 nan 0.000 0.562 103 K N 0.854 121.258 120.400 0.007 0.000 2.339 103 K HA 0.391 4.711 4.320 0.000 0.000 0.264 103 K C 0.808 177.413 176.600 0.008 0.000 0.986 103 K CA -0.407 55.884 56.287 0.007 0.000 0.866 103 K CB 1.083 33.588 32.500 0.008 0.000 1.103 103 K HN 0.282 nan 8.250 nan 0.000 0.441 104 T N 0.019 114.577 114.554 0.006 0.000 2.652 104 T HA 0.222 4.572 4.350 0.000 0.000 0.319 104 T C 0.286 174.994 174.700 0.014 0.000 1.029 104 T CA -0.623 61.482 62.100 0.007 0.000 0.990 104 T CB 1.021 69.889 68.868 0.000 0.000 1.098 104 T HN 0.645 nan 8.240 nan 0.000 0.520 105 R N 0.436 120.948 120.500 0.020 0.000 2.772 105 R HA 0.229 4.569 4.340 0.000 0.000 0.288 105 R C -1.084 175.239 176.300 0.038 0.000 1.365 105 R CA -0.543 55.573 56.100 0.026 0.000 1.023 105 R CB 0.896 31.211 30.300 0.024 0.000 1.261 105 R HN 0.816 nan 8.270 nan 0.000 0.422 106 K N 3.733 124.155 120.400 0.037 0.000 2.491 106 K HA -0.010 4.310 4.320 0.000 0.000 0.279 106 K C -0.694 175.943 176.600 0.062 0.000 1.026 106 K CA 0.296 56.614 56.287 0.051 0.000 1.070 106 K CB 0.437 32.963 32.500 0.042 0.000 0.887 106 K HN 0.532 nan 8.250 nan 0.000 0.481 107 L N 4.334 125.613 121.223 0.095 0.000 2.362 107 L HA 0.387 4.727 4.340 0.000 0.000 0.275 107 L C -1.195 175.738 176.870 0.105 0.000 0.998 107 L CA -0.279 54.614 54.840 0.089 0.000 0.820 107 L CB 1.475 43.594 42.059 0.099 0.000 1.270 107 L HN 0.738 nan 8.230 nan 0.000 0.415 108 N N 4.892 123.632 118.700 0.066 0.000 2.607 108 N HA 0.447 5.187 4.740 0.000 0.000 0.271 108 N C -1.604 173.946 175.510 0.065 0.000 1.142 108 N CA -0.488 52.609 53.050 0.078 0.000 0.810 108 N CB 0.940 39.467 38.487 0.065 0.000 1.306 108 N HN 0.471 nan 8.380 nan 0.000 0.536 109 I N 2.456 123.078 120.570 0.087 0.000 2.437 109 I HA 0.363 4.533 4.170 0.000 0.000 0.298 109 I C -0.617 175.630 176.117 0.216 0.000 0.984 109 I CA -0.398 60.973 61.300 0.120 0.000 1.214 109 I CB 1.536 39.585 38.000 0.082 0.000 1.365 109 I HN 0.399 nan 8.210 nan 0.000 0.469 110 D N 6.026 126.582 120.400 0.260 0.000 2.966 110 D HA 0.475 5.115 4.640 0.000 0.000 0.222 110 D C -1.190 175.344 176.300 0.391 0.000 1.292 110 D CA -0.419 53.754 54.000 0.289 0.000 0.907 110 D CB 1.761 42.684 40.800 0.204 0.000 1.621 110 D HN 0.284 nan 8.370 nan 0.000 0.557 111 F N -1.234 118.751 119.950 0.058 0.000 2.678 111 F HA 0.547 5.074 4.527 0.000 0.000 0.308 111 F C -1.268 174.478 175.800 -0.090 0.000 1.118 111 F CA -1.156 56.840 58.000 -0.007 0.000 0.959 111 F CB 1.551 40.537 39.000 -0.024 0.000 1.305 111 F HN 0.245 nan 8.300 nan 0.000 0.443 112 E N 3.639 123.757 120.200 -0.135 0.000 2.115 112 E HA 0.433 4.783 4.350 0.000 0.000 0.282 112 E C -2.269 174.166 176.600 -0.275 0.000 0.987 112 E CA -1.887 54.340 56.400 -0.289 0.000 0.797 112 E CB 1.315 30.859 29.700 -0.260 0.000 1.086 112 E HN 0.542 nan 8.360 nan 0.000 0.397 113 P HA 0.176 nan 4.420 nan 0.000 0.223 113 P C -0.495 176.396 177.300 -0.682 0.000 1.128 113 P CA 0.201 63.132 63.100 -0.281 0.000 0.664 113 P CB 0.361 31.997 31.700 -0.106 0.000 0.973 114 F N -1.455 118.503 119.950 0.012 0.000 2.526 114 F HA 0.333 4.860 4.527 0.000 0.000 0.379 114 F C -0.407 175.390 175.800 -0.006 0.000 1.506 114 F CA -0.588 57.418 58.000 0.009 0.000 1.076 114 F CB 0.421 39.438 39.000 0.028 0.000 1.746 114 F HN -0.089 nan 8.300 nan 0.000 0.520 115 K N 0.318 120.763 120.400 0.075 0.000 4.132 115 K HA -0.097 4.223 4.320 0.000 0.000 0.335 115 K C -2.866 173.755 176.600 0.034 0.000 1.113 115 K CA 0.028 56.342 56.287 0.045 0.000 0.999 115 K CB -0.785 31.758 32.500 0.071 0.000 1.483 115 K HN 0.132 nan 8.250 nan 0.000 0.434 116 P HA 0.135 nan 4.420 nan 0.000 0.235 116 P C 0.498 177.794 177.300 -0.007 0.000 1.765 116 P CA -0.260 62.835 63.100 -0.009 0.000 1.034 116 P CB -0.217 31.450 31.700 -0.056 0.000 1.984 117 I N 1.182 121.758 120.570 0.010 0.000 2.906 117 I HA -0.224 3.946 4.170 0.000 0.000 0.301 117 I C 1.644 177.767 176.117 0.011 0.000 1.221 117 I CA 0.741 62.047 61.300 0.011 0.000 1.435 117 I CB -0.510 37.501 38.000 0.018 0.000 1.345 117 I HN 0.485 nan 8.210 nan 0.000 0.558 118 N N 2.324 121.030 118.700 0.011 0.000 2.853 118 N HA -0.195 4.545 4.740 0.000 0.000 0.239 118 N C -0.036 175.486 175.510 0.020 0.000 0.967 118 N CA 1.275 54.336 53.050 0.018 0.000 0.973 118 N CB -0.393 38.106 38.487 0.020 0.000 1.104 118 N HN 0.761 nan 8.380 nan 0.000 0.602 119 T N 0.651 115.211 114.554 0.010 0.000 2.987 119 T HA 0.243 4.593 4.350 0.000 0.000 0.288 119 T C -0.011 174.687 174.700 -0.005 0.000 0.981 119 T CA -0.032 62.074 62.100 0.009 0.000 1.031 119 T CB 1.110 69.982 68.868 0.007 0.000 0.976 119 T HN 0.229 nan 8.240 nan 0.000 0.612 120 S N 3.315 119.030 115.700 0.025 0.000 2.578 120 S HA 0.584 5.054 4.470 0.000 0.000 0.283 120 S C -0.748 173.882 174.600 0.051 0.000 1.195 120 S CA -0.639 57.586 58.200 0.042 0.000 1.050 120 S CB 1.164 64.452 63.200 0.148 0.000 1.012 120 S HN 0.762 nan 8.310 nan 0.000 0.511 121 Q N 2.517 122.340 119.800 0.039 0.000 2.507 121 Q HA 0.234 4.574 4.340 0.000 0.000 0.248 121 Q C -2.431 173.611 176.000 0.071 0.000 0.941 121 Q CA -0.601 55.232 55.803 0.051 0.000 1.003 121 Q CB 1.209 29.948 28.738 0.002 0.000 1.517 121 Q HN 0.847 nan 8.270 nan 0.000 0.443 122 Y N 4.654 124.951 120.300 -0.005 0.000 2.409 122 Y HA 0.799 5.349 4.550 0.000 0.000 0.343 122 Y C -1.946 173.918 175.900 -0.060 0.000 0.973 122 Y CA -0.525 57.562 58.100 -0.021 0.000 1.064 122 Y CB 1.278 39.762 38.460 0.040 0.000 1.207 122 Y HN 0.642 nan 8.280 nan 0.000 0.452 123 L N 6.182 126.892 121.223 -0.854 0.000 2.513 123 L HA 0.409 4.749 4.340 0.000 0.000 0.261 123 L C -1.537 174.862 176.870 -0.784 0.000 0.945 123 L CA -0.788 53.632 54.840 -0.700 0.000 0.848 123 L CB 2.293 44.008 42.059 -0.573 0.000 1.334 123 L HN 0.832 nan 8.230 nan 0.000 0.407 124 C N 2.071 121.061 119.300 -0.516 0.000 2.621 124 C HA 0.519 4.979 4.460 0.000 0.000 0.272 124 C C -0.151 174.743 174.990 -0.160 0.000 1.119 124 C CA -0.415 58.423 59.018 -0.300 0.000 1.593 124 C CB -0.558 27.092 27.740 -0.150 0.000 1.749 124 C HN 0.823 nan 8.230 nan 0.000 0.420 125 D N 1.697 122.014 120.400 -0.140 0.000 2.595 125 D HA 0.346 4.986 4.640 0.000 0.000 0.268 125 D C 0.851 177.113 176.300 -0.063 0.000 1.181 125 D CA -0.179 53.794 54.000 -0.044 0.000 1.085 125 D CB 0.979 41.832 40.800 0.088 0.000 1.186 125 D HN 0.582 nan 8.370 nan 0.000 0.621 126 N N -0.849 117.843 118.700 -0.013 0.000 2.251 126 N HA 0.121 4.862 4.740 0.000 0.000 0.217 126 N C -0.530 174.970 175.510 -0.017 0.000 1.124 126 N CA -0.211 52.817 53.050 -0.036 0.000 0.843 126 N CB 0.008 38.533 38.487 0.062 0.000 1.024 126 N HN 0.350 nan 8.380 nan 0.000 0.501 127 K N -1.280 119.089 120.400 -0.052 0.000 2.548 127 K HA 0.371 4.691 4.320 0.000 0.000 0.282 127 K C -1.642 174.897 176.600 -0.102 0.000 1.006 127 K CA -0.884 55.354 56.287 -0.081 0.000 0.892 127 K CB 0.599 33.131 32.500 0.053 0.000 1.499 127 K HN -0.187 nan 8.250 nan 0.000 0.433 128 F N 1.531 121.570 119.950 0.148 0.000 2.396 128 F HA 0.259 4.786 4.527 0.000 0.000 0.343 128 F C 0.595 176.532 175.800 0.228 0.000 1.104 128 F CA -0.207 57.935 58.000 0.237 0.000 1.161 128 F CB 0.861 39.925 39.000 0.108 0.000 1.146 128 F HN 0.299 nan 8.300 nan 0.000 0.522 129 H N 2.261 121.577 119.070 0.410 0.000 2.741 129 H HA 0.139 4.695 4.556 0.000 0.000 0.282 129 H C 0.715 176.236 175.328 0.322 0.000 1.122 129 H CA 0.133 56.336 56.048 0.258 0.000 1.293 129 H CB 0.997 30.848 29.762 0.148 0.000 1.415 129 H HN 0.732 nan 8.280 nan 0.000 0.472 130 T N -0.288 114.404 114.554 0.231 0.000 3.060 130 T HA -0.022 4.328 4.350 0.000 0.000 0.249 130 T C 1.330 176.110 174.700 0.134 0.000 1.079 130 T CA -0.133 62.073 62.100 0.176 0.000 1.013 130 T CB 0.272 69.154 68.868 0.024 0.000 0.975 130 T HN 0.362 nan 8.240 nan 0.000 0.518 131 E N 2.596 122.866 120.200 0.116 0.000 2.114 131 E HA -0.098 4.252 4.350 0.000 0.000 0.199 131 E C 2.438 179.099 176.600 0.101 0.000 1.008 131 E CA 1.533 57.987 56.400 0.089 0.000 0.810 131 E CB -0.779 28.974 29.700 0.088 0.000 0.739 131 E HN 0.680 nan 8.360 nan 0.000 0.456 132 A N 0.970 123.869 122.820 0.132 0.000 1.859 132 A HA -0.227 4.094 4.320 0.000 0.000 0.217 132 A C 2.271 179.917 177.584 0.103 0.000 1.198 132 A CA 1.714 53.815 52.037 0.107 0.000 0.629 132 A CB -0.974 18.088 19.000 0.103 0.000 0.830 132 A HN 0.232 nan 8.150 nan 0.000 0.446 133 L N -0.676 120.632 121.223 0.142 0.000 2.081 133 L HA -0.272 4.068 4.340 0.000 0.000 0.212 133 L C 3.008 179.934 176.870 0.093 0.000 1.080 133 L CA 0.997 55.919 54.840 0.137 0.000 0.754 133 L CB -0.607 41.551 42.059 0.165 0.000 0.893 133 L HN 0.476 nan 8.230 nan 0.000 0.433 134 A N 0.797 123.661 122.820 0.074 0.000 2.093 134 A HA -0.279 4.041 4.320 0.000 0.000 0.222 134 A C 2.164 179.779 177.584 0.050 0.000 1.162 134 A CA 2.095 54.163 52.037 0.052 0.000 0.655 134 A CB -0.618 18.409 19.000 0.045 0.000 0.805 134 A HN 0.725 nan 8.150 nan 0.000 0.461 135 E N -0.205 120.029 120.200 0.057 0.000 2.274 135 E HA -0.015 4.335 4.350 0.000 0.000 0.194 135 E C 1.294 177.928 176.600 0.056 0.000 0.996 135 E CA 0.645 57.076 56.400 0.051 0.000 0.840 135 E CB -0.374 29.355 29.700 0.049 0.000 0.772 135 E HN 0.592 nan 8.360 nan 0.000 0.491 136 L N 1.339 122.606 121.223 0.075 0.000 2.645 136 L HA 0.218 4.558 4.340 0.000 0.000 0.235 136 L C 0.459 177.368 176.870 0.064 0.000 1.150 136 L CA -0.044 54.852 54.840 0.094 0.000 0.911 136 L CB -0.296 41.855 42.059 0.153 0.000 1.077 136 L HN 0.171 nan 8.230 nan 0.000 0.438 275 V N 1.034 121.004 119.914 0.094 0.000 2.370 275 V HA -0.314 3.806 4.120 0.000 0.000 0.252 275 V C 2.334 178.427 176.094 -0.002 0.000 1.068 275 V CA 1.805 64.128 62.300 0.038 0.000 1.061 275 V CB -0.312 31.520 31.823 0.015 0.000 0.656 275 V HN 0.389 nan 8.190 nan 0.000 0.455 276 K N -0.393 119.972 120.400 -0.057 0.000 2.103 276 K HA -0.137 4.184 4.320 0.000 0.000 0.204 276 K C 2.008 178.469 176.600 -0.232 0.000 1.052 276 K CA 1.681 57.851 56.287 -0.195 0.000 0.945 276 K CB -0.797 31.503 32.500 -0.332 0.000 0.722 276 K HN 0.531 nan 8.250 nan 0.000 0.443 277 Y N 2.054 122.358 120.300 0.007 0.000 2.286 277 Y HA -0.137 4.413 4.550 0.000 0.000 0.293 277 Y C 2.651 178.551 175.900 0.000 0.000 1.124 277 Y CA 0.829 58.935 58.100 0.009 0.000 1.178 277 Y CB -0.630 37.841 38.460 0.018 0.000 1.010 277 Y HN -0.077 nan 8.280 nan 0.000 0.536 278 V N -1.393 118.608 119.914 0.146 0.000 2.343 278 V HA -0.281 3.839 4.120 0.000 0.000 0.247 278 V C 1.981 178.093 176.094 0.030 0.000 1.051 278 V CA 1.873 64.220 62.300 0.079 0.000 1.036 278 V CB -0.800 31.059 31.823 0.060 0.000 0.654 278 V HN 0.381 nan 8.190 nan 0.000 0.451 279 Q N 0.200 120.001 119.800 0.002 0.000 2.084 279 Q HA -0.271 4.070 4.340 0.000 0.000 0.202 279 Q C 2.412 178.382 176.000 -0.051 0.000 0.978 279 Q CA 2.380 58.164 55.803 -0.031 0.000 0.844 279 Q CB -0.171 28.537 28.738 -0.050 0.000 0.898 279 Q HN 0.898 nan 8.270 nan 0.000 0.426 280 E N 0.816 120.988 120.200 -0.046 0.000 2.058 280 E HA -0.211 4.139 4.350 0.000 0.000 0.194 280 E C 1.813 178.377 176.600 -0.061 0.000 0.997 280 E CA 1.276 57.638 56.400 -0.064 0.000 0.801 280 E CB 0.149 29.834 29.700 -0.025 0.000 0.746 280 E HN 0.175 nan 8.360 nan 0.000 0.450 281 K N 0.413 120.816 120.400 0.004 0.000 2.057 281 K HA -0.165 4.155 4.320 0.000 0.000 0.207 281 K C 2.314 178.906 176.600 -0.013 0.000 1.049 281 K CA 1.362 57.657 56.287 0.014 0.000 0.931 281 K CB -0.123 32.414 32.500 0.062 0.000 0.714 281 K HN 0.011 nan 8.250 nan 0.000 0.440 282 K N 1.091 121.484 120.400 -0.013 0.000 2.057 282 K HA -0.172 4.148 4.320 0.000 0.000 0.207 282 K C 2.144 178.713 176.600 -0.053 0.000 1.049 282 K CA 0.993 57.270 56.287 -0.018 0.000 0.931 282 K CB -0.070 32.421 32.500 -0.014 0.000 0.714 282 K HN 0.002 nan 8.250 nan 0.000 0.440 283 L N 1.329 122.495 121.223 -0.094 0.000 2.027 283 L HA -0.091 4.249 4.340 0.000 0.000 0.206 283 L C 1.948 178.698 176.870 -0.201 0.000 1.074 283 L CA 1.555 56.311 54.840 -0.140 0.000 0.745 283 L CB -0.238 41.712 42.059 -0.181 0.000 0.898 283 L HN 0.219 nan 8.230 nan 0.000 0.433 284 I N -0.767 119.627 120.570 -0.293 0.000 2.454 284 I HA -0.246 3.924 4.170 0.000 0.000 0.254 284 I C 2.357 178.211 176.117 -0.437 0.000 1.156 284 I CA 0.710 61.706 61.300 -0.506 0.000 1.433 284 I CB -0.436 37.232 38.000 -0.553 0.000 1.082 284 I HN 0.434 nan 8.210 nan 0.000 0.432 285 Q N 0.508 120.223 119.800 -0.141 0.000 2.083 285 Q HA -0.174 4.166 4.340 0.000 0.000 0.198 285 Q C 2.232 178.271 176.000 0.066 0.000 0.969 285 Q CA 1.123 56.968 55.803 0.071 0.000 0.838 285 Q CB -0.404 28.402 28.738 0.113 0.000 0.900 285 Q HN 0.482 nan 8.270 nan 0.000 0.436 286 R N -0.033 120.469 120.500 0.005 0.000 2.117 286 R HA -0.180 4.160 4.340 0.000 0.000 0.243 286 R C 2.087 178.398 176.300 0.020 0.000 1.143 286 R CA 1.462 57.565 56.100 0.004 0.000 0.968 286 R CB -0.390 29.899 30.300 -0.019 0.000 0.863 286 R HN 0.257 nan 8.270 nan 0.000 0.444 287 F N 0.048 119.894 119.950 -0.173 0.000 2.234 287 F HA -0.057 4.470 4.527 0.000 0.000 0.296 287 F C 1.405 177.164 175.800 -0.068 0.000 1.089 287 F CA 0.818 58.719 58.000 -0.165 0.000 1.343 287 F CB -0.149 38.678 39.000 -0.288 0.000 1.040 287 F HN -0.092 nan 8.300 nan 0.000 0.498 288 F N 1.532 121.575 119.950 0.154 0.000 2.216 288 F HA -0.155 4.372 4.527 0.000 0.000 0.300 288 F C 2.247 177.960 175.800 -0.144 0.000 1.085 288 F CA 1.029 59.042 58.000 0.022 0.000 1.326 288 F CB -1.226 37.863 39.000 0.148 0.000 1.027 288 F HN 0.047 nan 8.300 nan 0.000 0.497 289 D N 0.196 120.637 120.400 0.067 0.000 2.133 289 D HA -0.160 4.480 4.640 0.000 0.000 0.195 289 D C 1.847 178.048 176.300 -0.165 0.000 0.997 289 D CA 1.161 55.140 54.000 -0.035 0.000 0.840 289 D CB -0.318 40.467 40.800 -0.026 0.000 0.947 289 D HN 0.270 nan 8.370 nan 0.000 0.452 290 E N 0.041 120.071 120.200 -0.284 0.000 2.515 290 E HA -0.036 4.314 4.350 0.000 0.000 0.201 290 E C 1.972 178.109 176.600 -0.771 0.000 1.071 290 E CA 0.201 56.322 56.400 -0.464 0.000 0.880 290 E CB 0.187 29.598 29.700 -0.482 0.000 0.828 290 E HN 0.524 nan 8.360 nan 0.000 0.540 291 I N -1.203 119.027 120.570 -0.567 0.000 3.718 291 I HA -0.003 4.167 4.170 0.000 0.000 0.297 291 I C 1.760 177.742 176.117 -0.224 0.000 1.220 291 I CA 0.098 61.102 61.300 -0.493 0.000 1.381 291 I CB 0.043 37.876 38.000 -0.278 0.000 1.238 291 I HN -0.154 nan 8.210 nan 0.000 0.448 292 S N 1.276 116.888 115.700 -0.146 0.000 2.515 292 S HA 0.012 4.482 4.470 0.000 0.000 0.231 292 S C 1.632 176.178 174.600 -0.091 0.000 0.987 292 S CA 1.016 59.164 58.200 -0.087 0.000 0.936 292 S CB 0.007 63.178 63.200 -0.048 0.000 0.766 292 S HN 0.226 nan 8.310 nan 0.000 0.528 293 L N 0.571 121.715 121.223 -0.132 0.000 2.701 293 L HA 0.275 4.615 4.340 0.000 0.000 0.238 293 L C 0.657 177.455 176.870 -0.121 0.000 1.106 293 L CA 0.761 55.536 54.840 -0.109 0.000 0.898 293 L CB 0.111 42.107 42.059 -0.105 0.000 1.188 293 L HN 0.160 nan 8.230 nan 0.000 0.508 294 D N -1.769 118.522 120.400 -0.182 0.000 2.837 294 D HA -0.317 4.323 4.640 0.000 0.000 0.195 294 D C 1.687 177.904 176.300 -0.139 0.000 1.033 294 D CA 1.232 55.142 54.000 -0.149 0.000 1.021 294 D CB -1.236 39.526 40.800 -0.063 0.000 1.101 294 D HN 0.409 nan 8.370 nan 0.000 0.431 295 S N -0.227 115.377 115.700 -0.159 0.000 2.426 295 S HA -0.192 4.278 4.470 0.000 0.000 0.253 295 S C 2.177 176.754 174.600 -0.038 0.000 1.104 295 S CA 3.092 61.235 58.200 -0.095 0.000 1.158 295 S CB -1.043 62.090 63.200 -0.112 0.000 1.043 295 S HN 1.901 nan 8.310 nan 0.000 0.443 296 G N 0.110 108.889 108.800 -0.036 0.000 2.154 296 G HA2 -0.120 3.840 3.960 0.000 0.000 0.186 296 G HA3 -0.120 3.840 3.960 0.000 0.000 0.186 296 G C -0.217 174.776 174.900 0.154 0.000 1.000 296 G CA 0.056 45.226 45.100 0.117 0.000 0.664 296 G HN 0.705 nan 8.290 nan 0.000 0.513 297 K N 0.606 121.061 120.400 0.093 0.000 2.357 297 K HA 0.601 4.921 4.320 0.000 0.000 0.251 297 K C -0.283 176.445 176.600 0.213 0.000 1.069 297 K CA -0.464 55.876 56.287 0.087 0.000 0.994 297 K CB 0.632 33.131 32.500 -0.002 0.000 1.411 297 K HN 1.174 nan 8.250 nan 0.000 0.450 298 Y N -2.052 118.191 120.300 -0.094 0.000 2.948 298 Y HA 0.288 4.838 4.550 0.000 0.000 0.407 298 Y C -1.859 174.043 175.900 0.003 0.000 1.115 298 Y CA -1.675 56.368 58.100 -0.095 0.000 1.357 298 Y CB 0.354 38.624 38.460 -0.317 0.000 1.560 298 Y HN 0.578 nan 8.280 nan 0.000 0.517 299 C N 1.566 120.776 119.300 -0.150 0.000 3.172 299 C HA 0.417 4.877 4.460 0.000 0.000 0.392 299 C C -1.067 174.022 174.990 0.166 0.000 0.964 299 C CA -0.948 57.996 59.018 -0.123 0.000 1.337 299 C CB -1.033 26.592 27.740 -0.192 0.000 1.732 299 C HN 2.413 nan 8.230 nan 0.000 0.521 300 F N 2.142 122.146 119.950 0.090 0.000 2.205 300 F HA 0.402 4.929 4.527 0.000 0.000 0.442 300 F C 0.363 176.134 175.800 -0.049 0.000 1.197 300 F CA 2.710 60.718 58.000 0.014 0.000 1.444 300 F CB -0.632 38.338 39.000 -0.050 0.000 2.233 300 F HN 3.322 nan 8.300 nan 0.000 0.749 301 G N 3.209 112.014 108.800 0.009 0.000 2.640 301 G HA2 0.345 4.305 3.960 0.000 0.000 0.686 301 G HA3 0.345 4.305 3.960 0.000 0.000 0.686 301 G C -0.033 174.787 174.900 -0.134 0.000 1.229 301 G CA -0.407 44.588 45.100 -0.176 0.000 0.796 301 G HN 1.772 nan 8.290 nan 0.000 0.654 302 V N 0.606 120.435 119.914 -0.142 0.000 2.273 302 V HA -0.030 4.090 4.120 0.000 0.000 0.242 302 V C 2.858 178.772 176.094 -0.299 0.000 1.035 302 V CA 2.248 64.417 62.300 -0.218 0.000 1.013 302 V CB -1.405 30.282 31.823 -0.226 0.000 0.652 302 V HN 1.861 nan 8.190 nan 0.000 0.452 303 V N 0.786 120.556 119.914 -0.240 0.000 2.469 303 V HA -0.257 3.863 4.120 0.000 0.000 0.251 303 V C 2.236 178.231 176.094 -0.164 0.000 1.064 303 V CA 2.795 64.979 62.300 -0.193 0.000 1.066 303 V CB -0.643 31.120 31.823 -0.100 0.000 0.667 303 V HN 0.636 nan 8.190 nan 0.000 0.461 304 D N -0.520 119.771 120.400 -0.182 0.000 2.149 304 D HA -0.060 4.580 4.640 0.000 0.000 0.206 304 D C 2.252 178.468 176.300 -0.140 0.000 0.967 304 D CA 1.832 55.730 54.000 -0.170 0.000 0.848 304 D CB -0.265 40.388 40.800 -0.246 0.000 0.998 304 D HN 0.502 nan 8.370 nan 0.000 0.474 305 T N 1.422 115.893 114.554 -0.139 0.000 2.746 305 T HA -0.108 4.242 4.350 0.000 0.000 0.267 305 T C 2.015 176.655 174.700 -0.100 0.000 1.039 305 T CA 0.798 62.842 62.100 -0.094 0.000 1.142 305 T CB 0.005 68.837 68.868 -0.060 0.000 0.866 305 T HN 0.040 nan 8.240 nan 0.000 0.444 306 M N 1.729 121.237 119.600 -0.152 0.000 2.086 306 M HA -0.043 4.437 4.480 0.000 0.000 0.261 306 M C 2.082 178.348 176.300 -0.057 0.000 1.067 306 M CA 1.311 56.530 55.300 -0.135 0.000 1.116 306 M CB -1.363 31.057 32.600 -0.301 0.000 1.348 306 M HN 0.160 nan 8.290 nan 0.000 0.407 307 N N 0.729 119.395 118.700 -0.056 0.000 2.120 307 N HA -0.066 4.674 4.740 0.000 0.000 0.188 307 N C 1.706 177.218 175.510 0.003 0.000 1.024 307 N CA 1.770 54.814 53.050 -0.009 0.000 0.852 307 N CB -0.371 38.103 38.487 -0.021 0.000 1.003 307 N HN 0.364 nan 8.380 nan 0.000 0.424 308 A N 0.505 123.309 122.820 -0.028 0.000 1.933 308 A HA -0.078 4.242 4.320 0.000 0.000 0.218 308 A C 2.219 179.802 177.584 -0.001 0.000 1.175 308 A CA 0.937 52.959 52.037 -0.024 0.000 0.628 308 A CB -0.616 18.350 19.000 -0.057 0.000 0.814 308 A HN 0.256 nan 8.150 nan 0.000 0.444 309 L N -0.546 120.667 121.223 -0.017 0.000 2.023 309 L HA -0.135 4.205 4.340 0.000 0.000 0.205 309 L C 2.507 179.432 176.870 0.092 0.000 1.073 309 L CA 2.684 57.508 54.840 -0.028 0.000 0.745 309 L CB -0.869 41.090 42.059 -0.166 0.000 0.900 309 L HN 0.481 nan 8.230 nan 0.000 0.435 310 Q N 0.541 120.393 119.800 0.086 0.000 1.998 310 Q HA -0.240 4.100 4.340 0.000 0.000 0.209 310 Q C 0.972 177.117 176.000 0.243 0.000 1.002 310 Q CA 1.932 57.881 55.803 0.243 0.000 0.858 310 Q CB -0.549 28.282 28.738 0.155 0.000 0.932 310 Q HN 0.594 nan 8.270 nan 0.000 0.416 311 E N -0.774 119.514 120.200 0.147 0.000 2.392 311 E HA 0.327 4.677 4.350 0.000 0.000 0.259 311 E C 0.992 177.677 176.600 0.142 0.000 1.108 311 E CA 0.690 57.167 56.400 0.128 0.000 0.916 311 E CB 0.021 29.777 29.700 0.093 0.000 0.989 311 E HN 0.431 nan 8.360 nan 0.000 0.432 312 G N 2.481 111.372 108.800 0.151 0.000 2.896 312 G HA2 -0.187 3.773 3.960 0.000 0.000 0.412 312 G HA3 -0.187 3.773 3.960 0.000 0.000 0.412 312 G C 0.168 175.155 174.900 0.146 0.000 0.986 312 G CA 1.483 46.692 45.100 0.182 0.000 0.812 312 G HN 1.268 nan 8.290 nan 0.000 0.907 313 A N -1.769 121.095 122.820 0.074 0.000 2.572 313 A HA 0.801 5.121 4.320 0.000 0.000 0.295 313 A C -0.405 177.124 177.584 -0.092 0.000 1.072 313 A CA 0.324 52.375 52.037 0.024 0.000 0.691 313 A CB 1.813 20.845 19.000 0.053 0.000 1.291 313 A HN 2.259 nan 8.150 nan 0.000 0.404 314 V N -0.669 119.222 119.914 -0.037 0.000 2.769 314 V HA 0.651 4.771 4.120 0.000 0.000 0.312 314 V C 0.704 176.782 176.094 -0.028 0.000 1.061 314 V CA -0.039 62.225 62.300 -0.059 0.000 0.931 314 V CB 1.722 33.526 31.823 -0.033 0.000 1.010 314 V HN 1.121 nan 8.190 nan 0.000 0.433 315 E N 2.448 122.627 120.200 -0.034 0.000 2.042 315 E HA 0.072 4.422 4.350 0.000 0.000 0.189 315 E C 0.119 176.711 176.600 -0.013 0.000 0.974 315 E CA 1.330 57.721 56.400 -0.016 0.000 0.806 315 E CB 0.389 30.079 29.700 -0.017 0.000 0.769 315 E HN 0.877 nan 8.360 nan 0.000 0.451 316 T N 1.142 115.683 114.554 -0.020 0.000 2.928 316 T HA 0.381 4.731 4.350 0.000 0.000 0.296 316 T C -1.146 173.520 174.700 -0.057 0.000 1.000 316 T CA -0.650 61.421 62.100 -0.048 0.000 0.989 316 T CB 1.890 70.722 68.868 -0.060 0.000 1.005 316 T HN 0.033 nan 8.240 nan 0.000 0.442 317 L N 4.282 125.439 121.223 -0.110 0.000 2.264 317 L HA 0.530 4.870 4.340 0.000 0.000 0.289 317 L C -0.893 175.856 176.870 -0.202 0.000 1.044 317 L CA -0.555 54.209 54.840 -0.125 0.000 0.807 317 L CB 0.409 42.375 42.059 -0.155 0.000 1.192 317 L HN 0.583 nan 8.230 nan 0.000 0.425 318 L N 5.542 126.683 121.223 -0.138 0.000 2.262 318 L HA 0.392 4.732 4.340 0.000 0.000 0.288 318 L C -0.470 176.419 176.870 0.033 0.000 1.035 318 L CA -0.361 54.343 54.840 -0.225 0.000 0.820 318 L CB 1.222 42.933 42.059 -0.579 0.000 1.204 318 L HN 0.640 nan 8.230 nan 0.000 0.424 319 C N 4.405 123.675 119.300 -0.050 0.000 2.507 319 C HA 0.520 4.980 4.460 0.000 0.000 0.319 319 C C -0.055 175.136 174.990 0.335 0.000 1.208 319 C CA -0.782 58.328 59.018 0.153 0.000 1.619 319 C CB 1.306 29.057 27.740 0.018 0.000 2.230 319 C HN 0.629 nan 8.230 nan 0.000 0.492 320 F N 5.488 125.576 119.950 0.229 0.000 2.471 320 F HA 0.484 5.011 4.527 0.000 0.000 0.365 320 F C 1.065 176.933 175.800 0.113 0.000 1.095 320 F CA -0.177 57.937 58.000 0.190 0.000 1.174 320 F CB 0.705 39.794 39.000 0.150 0.000 1.105 320 F HN 0.897 nan 8.300 nan 0.000 0.535 321 A N 4.265 126.868 122.820 -0.361 0.000 1.893 321 A HA -0.310 4.010 4.320 0.000 0.000 0.222 321 A C 1.254 178.604 177.584 -0.391 0.000 1.309 321 A CA 2.426 54.221 52.037 -0.402 0.000 0.681 321 A CB -1.109 17.801 19.000 -0.151 0.000 0.842 321 A HN 0.785 nan 8.150 nan 0.000 0.468 322 D N -0.237 119.592 120.400 -0.951 0.000 3.060 322 D HA 0.348 4.988 4.640 0.000 0.000 0.245 322 D C -0.126 176.029 176.300 -0.241 0.000 1.274 322 D CA -0.164 53.544 54.000 -0.486 0.000 0.864 322 D CB -0.072 40.520 40.800 -0.347 0.000 1.073 322 D HN 0.374 nan 8.370 nan 0.000 0.473 323 L N 1.152 122.324 121.223 -0.084 0.000 2.513 323 L HA 0.004 4.344 4.340 0.000 0.000 0.272 323 L C 0.342 177.299 176.870 0.145 0.000 1.187 323 L CA 0.283 55.243 54.840 0.200 0.000 0.895 323 L CB 0.678 42.851 42.059 0.190 0.000 1.147 323 L HN 0.057 nan 8.230 nan 0.000 0.483 324 D N 6.204 126.705 120.400 0.167 0.000 2.631 324 D HA 0.226 4.866 4.640 0.000 0.000 0.227 324 D C -0.648 175.710 176.300 0.096 0.000 1.146 324 D CA -0.020 54.048 54.000 0.113 0.000 1.009 324 D CB 0.125 40.990 40.800 0.110 0.000 1.057 324 D HN 0.230 nan 8.370 nan 0.000 0.509 325 M N 3.154 122.809 119.600 0.091 0.000 2.271 325 M HA 0.333 4.813 4.480 0.000 0.000 0.285 325 M C -0.718 175.617 176.300 0.059 0.000 1.059 325 M CA -0.692 54.662 55.300 0.091 0.000 0.940 325 M CB 1.945 34.611 32.600 0.110 0.000 1.636 325 M HN 0.170 nan 8.290 nan 0.000 0.460 326 I N 0.590 121.165 120.570 0.010 0.000 2.441 326 I HA 0.644 4.814 4.170 0.000 0.000 0.295 326 I C -0.086 175.898 176.117 -0.221 0.000 0.994 326 I CA -0.879 60.328 61.300 -0.155 0.000 1.144 326 I CB 1.929 39.738 38.000 -0.319 0.000 1.314 326 I HN 0.740 nan 8.210 nan 0.000 0.445 327 R N 5.311 125.633 120.500 -0.297 0.000 2.332 327 R HA 0.383 4.723 4.340 0.000 0.000 0.306 327 R C -1.392 174.649 176.300 -0.431 0.000 1.117 327 R CA -0.422 55.470 56.100 -0.347 0.000 1.108 327 R CB 0.465 30.601 30.300 -0.273 0.000 1.126 327 R HN 0.654 nan 8.270 nan 0.000 0.548 340 T N 1.160 115.511 114.554 -0.339 0.000 2.840 340 T HA 0.680 5.030 4.350 0.000 0.000 0.287 340 T C -0.828 173.741 174.700 -0.219 0.000 0.991 340 T CA -0.797 61.174 62.100 -0.216 0.000 0.964 340 T CB 1.095 69.927 68.868 -0.061 0.000 0.954 340 T HN 0.242 nan 8.240 nan 0.000 0.438 341 Y N 3.364 123.671 120.300 0.011 0.000 2.310 341 Y HA 0.701 5.251 4.550 0.000 0.000 0.326 341 Y C 0.631 176.560 175.900 0.049 0.000 1.151 341 Y CA -1.139 56.969 58.100 0.013 0.000 1.195 341 Y CB 1.243 39.691 38.460 -0.021 0.000 1.210 341 Y HN 0.820 nan 8.280 nan 0.000 0.483 342 M N -0.374 119.351 119.600 0.209 0.000 2.721 342 M HA 0.671 5.152 4.480 0.000 0.000 0.271 342 M C -0.508 175.870 176.300 0.129 0.000 1.259 342 M CA -0.838 54.557 55.300 0.160 0.000 0.835 342 M CB 2.095 34.795 32.600 0.167 0.000 1.689 342 M HN 0.561 nan 8.290 nan 0.000 0.470 343 T N -1.631 112.984 114.554 0.103 0.000 3.160 343 T HA 0.479 4.829 4.350 0.000 0.000 0.251 343 T C 0.408 175.158 174.700 0.084 0.000 1.088 343 T CA -0.418 61.734 62.100 0.085 0.000 1.119 343 T CB 0.213 69.122 68.868 0.069 0.000 2.590 343 T HN 0.734 nan 8.240 nan 0.000 0.482 344 K N 2.049 122.490 120.400 0.069 0.000 2.969 344 K HA 0.196 4.516 4.320 0.000 0.000 0.222 344 K C 0.268 176.900 176.600 0.054 0.000 1.172 344 K CA -0.073 56.252 56.287 0.063 0.000 1.192 344 K CB 0.034 32.566 32.500 0.052 0.000 1.111 344 K HN 0.675 nan 8.250 nan 0.000 0.457 345 E N 0.579 120.814 120.200 0.058 0.000 2.542 345 E HA -0.029 4.321 4.350 0.000 0.000 0.224 345 E C 0.592 177.217 176.600 0.042 0.000 1.110 345 E CA -0.158 56.268 56.400 0.044 0.000 1.350 345 E CB 0.186 29.911 29.700 0.043 0.000 1.302 345 E HN 0.341 nan 8.360 nan 0.000 0.435 346 Q N 0.705 120.533 119.800 0.047 0.000 2.350 346 Q HA -0.032 4.309 4.340 0.000 0.000 0.225 346 Q C 1.484 177.494 176.000 0.017 0.000 0.878 346 Q CA 0.037 55.862 55.803 0.038 0.000 0.935 346 Q CB -0.034 28.749 28.738 0.075 0.000 1.099 346 Q HN 0.197 nan 8.270 nan 0.000 0.527 347 E N 2.841 123.054 120.200 0.021 0.000 2.268 347 E HA -0.217 4.133 4.350 0.000 0.000 0.195 347 E C 1.372 177.975 176.600 0.005 0.000 0.995 347 E CA 1.619 58.027 56.400 0.013 0.000 0.836 347 E CB 0.046 29.756 29.700 0.017 0.000 0.763 347 E HN 0.806 nan 8.360 nan 0.000 0.491 348 E N 0.679 120.882 120.200 0.005 0.000 2.099 348 E HA 0.046 4.396 4.350 0.000 0.000 0.191 348 E C 0.825 177.421 176.600 -0.006 0.000 0.962 348 E CA -0.184 56.216 56.400 0.001 0.000 0.826 348 E CB -0.102 29.600 29.700 0.005 0.000 0.788 348 E HN -0.080 nan 8.360 nan 0.000 0.461 349 K N 1.308 121.703 120.400 -0.009 0.000 2.258 349 K HA 0.043 4.363 4.320 0.000 0.000 0.264 349 K C -1.002 175.578 176.600 -0.034 0.000 1.007 349 K CA 0.039 56.314 56.287 -0.020 0.000 0.941 349 K CB 0.923 33.410 32.500 -0.021 0.000 0.966 349 K HN -0.058 nan 8.250 nan 0.000 0.480 350 D N 1.655 122.031 120.400 -0.039 0.000 2.590 350 D HA 0.113 4.753 4.640 0.000 0.000 0.280 350 D C -0.358 175.902 176.300 -0.067 0.000 1.197 350 D CA -0.007 53.964 54.000 -0.049 0.000 0.967 350 D CB 0.712 41.490 40.800 -0.037 0.000 0.987 350 D HN 0.391 nan 8.370 nan 0.000 0.508 370 S N 1.725 117.418 115.700 -0.011 0.000 2.252 370 S HA 0.706 5.176 4.470 0.000 0.000 0.187 370 S C -0.553 173.951 174.600 -0.161 0.000 1.587 370 S CA -0.546 57.591 58.200 -0.104 0.000 1.215 370 S CB 0.754 63.993 63.200 0.065 0.000 1.085 370 S HN 0.508 nan 8.310 nan 0.000 0.466 371 M N 2.260 121.760 119.600 -0.166 0.000 2.823 371 M HA 0.609 5.089 4.480 0.000 0.000 0.282 371 M C -1.255 174.997 176.300 -0.079 0.000 1.177 371 M CA -1.139 54.127 55.300 -0.056 0.000 0.871 371 M CB 1.359 34.001 32.600 0.069 0.000 1.595 371 M HN 0.596 nan 8.290 nan 0.000 0.524 372 L N 1.769 123.010 121.223 0.029 0.000 2.275 372 L HA 0.215 4.555 4.340 0.000 0.000 0.288 372 L C 0.960 177.924 176.870 0.158 0.000 1.046 372 L CA -0.225 54.651 54.840 0.059 0.000 0.805 372 L CB 1.270 43.377 42.059 0.079 0.000 1.193 372 L HN 0.787 nan 8.230 nan 0.000 0.426 373 L N 2.096 123.413 121.223 0.156 0.000 1.997 373 L HA -0.307 4.033 4.340 0.000 0.000 0.216 373 L C 2.597 179.649 176.870 0.303 0.000 1.074 373 L CA 2.151 57.143 54.840 0.254 0.000 0.763 373 L CB -0.043 42.147 42.059 0.218 0.000 0.890 373 L HN 0.976 nan 8.230 nan 0.000 0.434 374 S N -0.677 115.168 115.700 0.241 0.000 2.381 374 S HA -0.366 4.104 4.470 0.000 0.000 0.230 374 S C 1.868 176.674 174.600 0.344 0.000 1.052 374 S CA 2.306 60.662 58.200 0.260 0.000 1.068 374 S CB -0.415 62.904 63.200 0.197 0.000 0.918 374 S HN 0.635 nan 8.310 nan 0.000 0.448 375 E N -1.224 119.176 120.200 0.334 0.000 2.112 375 E HA -0.072 4.278 4.350 0.000 0.000 0.190 375 E C 1.750 178.568 176.600 0.363 0.000 0.979 375 E CA 0.883 57.491 56.400 0.347 0.000 0.814 375 E CB -0.389 29.459 29.700 0.245 0.000 0.762 375 E HN 0.806 nan 8.360 nan 0.000 0.460 376 W N 1.037 122.455 121.300 0.197 0.000 2.363 376 W HA -0.122 4.538 4.660 0.000 0.000 0.296 376 W C 1.540 178.228 176.519 0.282 0.000 1.212 376 W CA 1.274 58.747 57.345 0.212 0.000 1.260 376 W CB -0.151 29.361 29.460 0.088 0.000 1.131 376 W HN 0.051 nan 8.180 nan 0.000 0.530 377 L N 0.489 121.864 121.223 0.253 0.000 2.093 377 L HA -0.152 4.188 4.340 0.000 0.000 0.208 377 L C 2.612 179.523 176.870 0.069 0.000 1.085 377 L CA 1.278 56.140 54.840 0.037 0.000 0.755 377 L CB -1.320 40.783 42.059 0.073 0.000 0.904 377 L HN 0.063 nan 8.230 nan 0.000 0.435 378 A N -1.058 121.877 122.820 0.192 0.000 2.172 378 A HA -0.133 4.187 4.320 0.000 0.000 0.216 378 A C 2.043 179.785 177.584 0.263 0.000 1.154 378 A CA 1.282 53.464 52.037 0.241 0.000 0.701 378 A CB -0.174 19.091 19.000 0.441 0.000 0.789 378 A HN 0.345 nan 8.150 nan 0.000 0.465 379 E N -2.107 118.176 120.200 0.138 0.000 2.514 379 E HA 0.093 4.443 4.350 0.000 0.000 0.215 379 E C 0.353 176.733 176.600 -0.366 0.000 0.946 379 E CA 0.376 56.749 56.400 -0.046 0.000 1.038 379 E CB 0.269 29.946 29.700 -0.039 0.000 1.069 379 E HN 0.819 nan 8.360 nan 0.000 0.503 380 H N -1.797 117.096 119.070 -0.295 0.000 3.440 380 H HA 0.043 4.600 4.556 0.000 0.000 0.259 380 H C 1.480 176.694 175.328 -0.189 0.000 1.120 380 H CA 0.123 55.954 56.048 -0.361 0.000 1.191 380 H CB -0.054 29.228 29.762 -0.800 0.000 1.537 380 H HN 0.130 nan 8.280 nan 0.000 0.547 381 Y N 1.498 121.716 120.300 -0.138 0.000 2.181 381 Y HA -0.229 4.321 4.550 0.000 0.000 0.284 381 Y C 1.706 177.637 175.900 0.051 0.000 1.179 381 Y CA 1.039 59.093 58.100 -0.077 0.000 1.179 381 Y CB -0.243 38.125 38.460 -0.153 0.000 0.973 381 Y HN -0.157 nan 8.280 nan 0.000 0.519 382 K N 0.762 120.604 120.400 -0.931 0.000 2.103 382 K HA -0.150 4.170 4.320 0.000 0.000 0.207 382 K C 0.756 177.205 176.600 -0.252 0.000 1.048 382 K CA 1.510 57.377 56.287 -0.701 0.000 0.930 382 K CB -0.642 31.461 32.500 -0.662 0.000 0.716 382 K HN 0.608 nan 8.250 nan 0.000 0.444 383 D N -0.454 119.865 120.400 -0.135 0.000 2.395 383 D HA -0.040 4.600 4.640 0.000 0.000 0.250 383 D C 0.172 176.263 176.300 -0.348 0.000 1.203 383 D CA 0.363 54.247 54.000 -0.194 0.000 0.872 383 D CB -0.078 40.596 40.800 -0.210 0.000 0.941 383 D HN 0.293 nan 8.370 nan 0.000 0.504 384 Y N -1.389 118.872 120.300 -0.066 0.000 2.795 384 Y HA 0.233 4.783 4.550 0.000 0.000 0.274 384 Y C 1.762 177.657 175.900 -0.008 0.000 1.035 384 Y CA -0.058 58.035 58.100 -0.012 0.000 1.252 384 Y CB 1.396 39.866 38.460 0.016 0.000 1.399 384 Y HN 0.112 nan 8.280 nan 0.000 0.579 385 G N 1.169 110.021 108.800 0.086 0.000 3.400 385 G HA2 -0.240 3.720 3.960 0.000 0.000 0.209 385 G HA3 -0.240 3.720 3.960 0.000 0.000 0.209 385 G C 0.687 175.627 174.900 0.067 0.000 1.411 385 G CA -0.269 44.866 45.100 0.059 0.000 0.917 385 G HN 0.646 nan 8.290 nan 0.000 0.570 386 A N 0.285 123.165 122.820 0.101 0.000 2.536 386 A HA 0.470 4.790 4.320 0.000 0.000 0.234 386 A C 0.872 178.605 177.584 0.247 0.000 1.076 386 A CA 1.778 53.886 52.037 0.118 0.000 0.769 386 A CB -0.350 18.704 19.000 0.091 0.000 1.020 386 A HN 2.030 nan 8.150 nan 0.000 0.508 387 N N -2.078 116.821 118.700 0.332 0.000 2.696 387 N HA -0.066 4.674 4.740 0.000 0.000 0.271 387 N C -1.237 174.225 175.510 -0.081 0.000 1.214 387 N CA 0.871 53.975 53.050 0.090 0.000 0.648 387 N CB -1.064 37.443 38.487 0.032 0.000 0.936 387 N HN 1.003 nan 8.380 nan 0.000 0.554 388 L N 0.929 121.948 121.223 -0.341 0.000 2.408 388 L HA 0.761 5.101 4.340 0.000 0.000 0.268 388 L C -1.038 175.450 176.870 -0.637 0.000 0.986 388 L CA -0.302 54.170 54.840 -0.612 0.000 0.820 388 L CB 1.838 43.249 42.059 -1.080 0.000 1.303 388 L HN 0.143 nan 8.230 nan 0.000 0.411 389 E N 4.331 124.166 120.200 -0.608 0.000 2.241 389 E HA 0.329 4.679 4.350 0.000 0.000 0.263 389 E C -1.616 174.649 176.600 -0.558 0.000 0.882 389 E CA -0.284 55.816 56.400 -0.500 0.000 0.769 389 E CB 1.792 31.297 29.700 -0.324 0.000 1.185 389 E HN 0.392 nan 8.360 nan 0.000 0.415 390 F N 1.945 121.688 119.950 -0.344 0.000 2.411 390 F HA 0.218 4.745 4.527 0.000 0.000 0.350 390 F C 0.637 176.312 175.800 -0.209 0.000 1.114 390 F CA -0.812 56.972 58.000 -0.359 0.000 1.135 390 F CB 1.023 39.679 39.000 -0.574 0.000 1.120 390 F HN 0.085 nan 8.300 nan 0.000 0.495 391 V N 0.327 120.282 119.914 0.069 0.000 2.715 391 V HA 0.766 4.887 4.120 0.000 0.000 0.310 391 V C -0.246 175.988 176.094 0.233 0.000 1.054 391 V CA -0.778 61.561 62.300 0.066 0.000 0.928 391 V CB 1.500 33.281 31.823 -0.071 0.000 1.007 391 V HN 0.662 nan 8.190 nan 0.000 0.437 392 S N 1.332 117.162 115.700 0.217 0.000 2.608 392 S HA 0.410 4.880 4.470 0.000 0.000 0.291 392 S C 0.295 175.127 174.600 0.387 0.000 1.146 392 S CA -0.139 58.254 58.200 0.322 0.000 1.043 392 S CB 1.343 64.675 63.200 0.220 0.000 1.037 392 S HN 1.089 nan 8.310 nan 0.000 0.520 393 D N 2.918 123.624 120.400 0.511 0.000 2.663 393 D HA 0.105 4.745 4.640 0.000 0.000 0.243 393 D C 1.122 177.541 176.300 0.198 0.000 1.218 393 D CA -0.207 53.954 54.000 0.270 0.000 0.846 393 D CB -0.012 40.865 40.800 0.129 0.000 1.014 393 D HN 0.245 nan 8.370 nan 0.000 0.476 394 R N 0.691 121.324 120.500 0.222 0.000 2.055 394 R HA 0.011 4.351 4.340 0.000 0.000 0.226 394 R C 1.177 177.537 176.300 0.099 0.000 1.135 394 R CA 0.636 56.834 56.100 0.163 0.000 0.959 394 R CB -0.969 29.482 30.300 0.251 0.000 0.854 394 R HN 0.397 nan 8.270 nan 0.000 0.431 395 S N 0.549 116.330 115.700 0.135 0.000 2.600 395 S HA 0.024 4.494 4.470 0.000 0.000 0.265 395 S C 1.163 175.816 174.600 0.089 0.000 1.325 395 S CA -0.535 57.722 58.200 0.096 0.000 1.002 395 S CB 1.574 64.849 63.200 0.126 0.000 0.921 395 S HN 0.247 nan 8.310 nan 0.000 0.554 396 Q N 0.373 120.219 119.800 0.077 0.000 2.084 396 Q HA -0.205 4.135 4.340 0.000 0.000 0.202 396 Q C 1.625 177.708 176.000 0.139 0.000 0.978 396 Q CA 1.895 57.747 55.803 0.081 0.000 0.844 396 Q CB -0.253 28.524 28.738 0.066 0.000 0.898 396 Q HN 0.865 nan 8.270 nan 0.000 0.426 397 E N -0.235 120.074 120.200 0.181 0.000 2.049 397 E HA -0.175 4.175 4.350 0.000 0.000 0.198 397 E C 1.780 178.519 176.600 0.233 0.000 1.007 397 E CA 1.457 58.025 56.400 0.280 0.000 0.809 397 E CB -0.686 29.123 29.700 0.181 0.000 0.749 397 E HN 0.574 nan 8.360 nan 0.000 0.450 398 G N 0.600 109.492 108.800 0.152 0.000 2.514 398 G HA2 -0.356 3.604 3.960 0.000 0.000 0.217 398 G HA3 -0.356 3.604 3.960 0.000 0.000 0.217 398 G C 1.586 176.565 174.900 0.131 0.000 1.198 398 G CA 1.405 46.601 45.100 0.160 0.000 0.780 398 G HN 0.176 nan 8.290 nan 0.000 0.565 399 M N 0.654 120.302 119.600 0.079 0.000 2.106 399 M HA -0.095 4.385 4.480 0.000 0.000 0.259 399 M C 2.617 178.913 176.300 -0.007 0.000 1.068 399 M CA 1.644 56.945 55.300 0.001 0.000 1.100 399 M CB -0.577 32.027 32.600 0.007 0.000 1.351 399 M HN 0.384 nan 8.290 nan 0.000 0.404 400 Q N -1.351 118.501 119.800 0.087 0.000 1.975 400 Q HA -0.231 4.109 4.340 0.000 0.000 0.205 400 Q C 2.082 178.148 176.000 0.111 0.000 0.990 400 Q CA 2.196 58.055 55.803 0.094 0.000 0.845 400 Q CB -0.745 28.170 28.738 0.295 0.000 0.913 400 Q HN 0.598 nan 8.270 nan 0.000 0.420 401 F N 0.869 120.918 119.950 0.164 0.000 2.236 401 F HA -0.226 4.301 4.527 0.000 0.000 0.302 401 F C 1.817 177.600 175.800 -0.028 0.000 1.073 401 F CA 1.015 59.095 58.000 0.133 0.000 1.336 401 F CB 0.047 38.994 39.000 -0.087 0.000 1.040 401 F HN -0.162 nan 8.300 nan 0.000 0.507 402 V N -0.336 119.453 119.914 -0.209 0.000 2.374 402 V HA -0.145 3.975 4.120 0.000 0.000 0.241 402 V C 2.244 178.128 176.094 -0.351 0.000 1.034 402 V CA 1.839 63.874 62.300 -0.442 0.000 1.037 402 V CB -0.479 30.935 31.823 -0.682 0.000 0.682 402 V HN 0.132 nan 8.190 nan 0.000 0.463 403 K N -0.103 120.136 120.400 -0.270 0.000 2.365 403 K HA 0.047 4.367 4.320 0.000 0.000 0.197 403 K C 1.817 178.257 176.600 -0.266 0.000 1.042 403 K CA 0.877 57.031 56.287 -0.223 0.000 0.987 403 K CB 0.072 32.473 32.500 -0.166 0.000 0.779 403 K HN 0.494 nan 8.250 nan 0.000 0.484 404 G N -0.628 107.934 108.800 -0.397 0.000 2.673 404 G HA2 0.027 3.987 3.960 0.000 0.000 0.208 404 G HA3 0.027 3.987 3.960 0.000 0.000 0.208 404 G C 0.375 174.755 174.900 -0.867 0.000 1.128 404 G CA -0.091 44.599 45.100 -0.683 0.000 0.805 404 G HN 0.158 nan 8.290 nan 0.000 0.526 405 F N 0.835 120.628 119.950 -0.263 0.000 2.818 405 F HA 0.452 4.979 4.527 0.000 0.000 0.369 405 F C 1.552 177.202 175.800 -0.251 0.000 1.327 405 F CA -1.046 56.770 58.000 -0.307 0.000 1.211 405 F CB 0.780 39.557 39.000 -0.372 0.000 1.036 405 F HN 0.173 nan 8.300 nan 0.000 0.510 406 G N 0.360 109.115 108.800 -0.076 0.000 2.216 406 G HA2 -0.224 3.736 3.960 0.000 0.000 0.269 406 G HA3 -0.224 3.736 3.960 0.000 0.000 0.269 406 G C 1.580 176.365 174.900 -0.191 0.000 0.981 406 G CA 0.696 45.748 45.100 -0.080 0.000 0.658 406 G HN 1.454 nan 8.290 nan 0.000 0.539 407 G N -1.090 107.433 108.800 -0.462 0.000 2.179 407 G HA2 -0.200 3.760 3.960 0.000 0.000 0.260 407 G HA3 -0.200 3.760 3.960 0.000 0.000 0.260 407 G C 0.363 175.074 174.900 -0.316 0.000 0.977 407 G CA 0.815 45.611 45.100 -0.506 0.000 0.641 407 G HN 1.815 nan 8.290 nan 0.000 0.533 408 I N 0.302 120.711 120.570 -0.269 0.000 2.499 408 I HA 0.709 4.879 4.170 0.000 0.000 0.288 408 I C 0.320 176.469 176.117 0.053 0.000 1.048 408 I CA 0.101 61.400 61.300 -0.001 0.000 1.062 408 I CB 1.513 39.532 38.000 0.031 0.000 1.238 408 I HN 0.459 nan 8.210 nan 0.000 0.426 409 G N 4.769 113.705 108.800 0.226 0.000 2.619 409 G HA2 0.864 4.824 3.960 0.000 0.000 0.305 409 G HA3 0.864 4.824 3.960 0.000 0.000 0.305 409 G C -2.124 172.907 174.900 0.219 0.000 1.330 409 G CA -0.157 45.103 45.100 0.267 0.000 0.789 409 G HN 0.980 nan 8.290 nan 0.000 0.487 410 A N -1.385 121.628 122.820 0.321 0.000 2.594 410 A HA 0.722 5.042 4.320 0.000 0.000 0.296 410 A C -0.888 176.863 177.584 0.278 0.000 1.056 410 A CA 0.092 52.252 52.037 0.205 0.000 0.693 410 A CB 1.255 20.300 19.000 0.075 0.000 1.278 410 A HN 2.228 nan 8.150 nan 0.000 0.408 411 V N 0.677 120.695 119.914 0.174 0.000 2.318 411 V HA 0.670 4.790 4.120 0.000 0.000 0.271 411 V C 0.432 176.537 176.094 0.020 0.000 1.030 411 V CA -0.410 61.947 62.300 0.095 0.000 0.844 411 V CB -0.167 31.690 31.823 0.058 0.000 1.015 411 V HN 0.890 nan 8.190 nan 0.000 0.460 412 M N 4.556 124.153 119.600 -0.005 0.000 1.747 412 M HA 0.567 5.047 4.480 0.000 0.000 0.133 412 M C 0.611 176.849 176.300 -0.103 0.000 1.070 412 M CA -0.002 55.241 55.300 -0.095 0.000 0.856 412 M CB 0.384 32.890 32.600 -0.157 0.000 0.861 412 M HN 0.838 nan 8.290 nan 0.000 0.451 413 R N -0.834 119.543 120.500 -0.206 0.000 2.397 413 R HA 0.262 4.603 4.340 0.000 0.000 0.162 413 R C -2.099 174.005 176.300 -0.326 0.000 1.228 413 R CA -0.510 55.538 56.100 -0.087 0.000 0.770 413 R CB -1.327 28.965 30.300 -0.014 0.000 1.357 413 R HN 0.708 nan 8.270 nan 0.000 0.473 414 Y N -1.736 118.581 120.300 0.029 0.000 2.638 414 Y HA 0.283 4.833 4.550 0.000 0.000 0.334 414 Y C -0.792 175.126 175.900 0.030 0.000 1.182 414 Y CA -1.815 56.299 58.100 0.025 0.000 1.102 414 Y CB 0.690 39.162 38.460 0.019 0.000 1.343 414 Y HN 0.166 nan 8.280 nan 0.000 0.463 415 Q N 2.571 122.494 119.800 0.206 0.000 2.873 415 Q HA -0.042 4.298 4.340 0.000 0.000 0.385 415 Q C -1.179 174.958 176.000 0.229 0.000 1.117 415 Q CA 0.590 56.490 55.803 0.162 0.000 1.167 415 Q CB 0.138 28.953 28.738 0.129 0.000 1.105 415 Q HN 0.598 nan 8.270 nan 0.000 0.444 416 L N 2.103 123.402 121.223 0.126 0.000 2.293 416 L HA 0.341 4.681 4.340 0.000 0.000 0.264 416 L C 0.404 177.315 176.870 0.068 0.000 1.029 416 L CA -0.254 54.661 54.840 0.124 0.000 0.897 416 L CB 1.103 43.212 42.059 0.084 0.000 1.497 416 L HN 0.554 nan 8.230 nan 0.000 0.495 417 D N -0.402 120.028 120.400 0.051 0.000 2.503 417 D HA 0.280 4.920 4.640 0.000 0.000 0.218 417 D C -0.711 175.592 176.300 0.005 0.000 1.183 417 D CA -0.147 53.870 54.000 0.028 0.000 0.827 417 D CB 0.310 41.129 40.800 0.032 0.000 1.034 417 D HN 0.084 nan 8.370 nan 0.000 0.510 418 L N 1.285 122.505 121.223 -0.005 0.000 3.419 418 L HA -0.204 4.136 4.340 0.000 0.000 0.579 418 L C -0.290 176.569 176.870 -0.018 0.000 1.012 418 L CA 0.730 55.553 54.840 -0.029 0.000 1.160 418 L CB -2.684 39.335 42.059 -0.066 0.000 1.111 418 L HN -0.052 nan 8.230 nan 0.000 0.659 419 S N 3.996 119.694 115.700 -0.004 0.000 2.607 419 S HA 0.776 5.246 4.470 0.000 0.000 0.303 419 S C 0.423 175.024 174.600 0.002 0.000 1.086 419 S CA -0.778 57.423 58.200 0.001 0.000 0.995 419 S CB 2.491 65.698 63.200 0.012 0.000 1.084 419 S HN 0.671 nan 8.310 nan 0.000 0.507 420 M N 3.136 122.738 119.600 0.003 0.000 3.994 420 M HA -0.139 4.341 4.480 0.000 0.000 0.157 420 M C -1.814 174.485 176.300 -0.002 0.000 1.524 420 M CA 0.387 55.690 55.300 0.005 0.000 1.081 420 M CB -0.992 31.617 32.600 0.014 0.000 1.342 420 M HN 0.715 nan 8.290 nan 0.000 0.250 421 L N 2.500 123.719 121.223 -0.007 0.000 3.481 421 L HA 0.762 5.102 4.340 0.000 0.000 0.267 421 L C -1.875 174.990 176.870 -0.009 0.000 0.972 421 L CA -0.560 54.276 54.840 -0.006 0.000 1.150 421 L CB 1.253 43.313 42.059 0.001 0.000 1.902 421 L HN 0.663 nan 8.230 nan 0.000 0.561 422 D N 2.597 122.991 120.400 -0.012 0.000 2.951 422 D HA 0.378 5.019 4.640 0.000 0.000 0.262 422 D C -2.957 173.336 176.300 -0.011 0.000 1.110 422 D CA 0.036 54.030 54.000 -0.010 0.000 0.724 422 D CB 1.911 42.704 40.800 -0.011 0.000 1.516 422 D HN 0.451 nan 8.370 nan 0.000 0.447 423 P HA -0.105 nan 4.420 nan 0.000 0.259 423 P C -0.338 176.959 177.300 -0.006 0.000 1.111 423 P CA 0.788 63.885 63.100 -0.004 0.000 0.758 423 P CB 0.253 31.951 31.700 -0.002 0.000 0.693 424 E N 1.424 121.622 120.200 -0.003 0.000 2.812 424 E HA -0.058 4.292 4.350 0.000 0.000 0.276 424 E C 1.193 177.792 176.600 -0.001 0.000 0.946 424 E CA 0.990 57.390 56.400 -0.000 0.000 0.971 424 E CB 0.139 29.839 29.700 0.001 0.000 0.960 424 E HN 0.473 nan 8.360 nan 0.000 0.479 425 S N 1.895 117.596 115.700 0.001 0.000 2.965 425 S HA 0.163 4.633 4.470 0.000 0.000 0.165 425 S C 0.403 175.004 174.600 0.001 0.000 0.735 425 S CA -0.104 58.096 58.200 0.001 0.000 0.985 425 S CB 0.012 63.213 63.200 0.001 0.000 0.675 425 S HN 0.465 nan 8.310 nan 0.000 0.592 426 D N 0.157 120.558 120.400 0.002 0.000 2.470 426 D HA 0.380 5.020 4.640 0.000 0.000 0.238 426 D C -0.235 176.066 176.300 0.001 0.000 1.054 426 D CA 0.384 54.385 54.000 0.002 0.000 0.896 426 D CB -0.140 40.662 40.800 0.002 0.000 1.118 426 D HN 0.419 nan 8.370 nan 0.000 0.497 427 E N 0.000 120.201 120.200 0.001 0.000 2.725 427 E HA 0.000 4.350 4.350 0.000 0.000 0.291 427 E CA 0.000 56.401 56.400 0.001 0.000 0.976 427 E CB 0.000 29.701 29.700 0.001 0.000 0.812 427 E HN 0.000 nan 8.360 nan 0.000 0.440