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 3ch5_1_A DATA FIRST_RESID 7 DATA SEQUENCE PQVQFKLVLV GDGGTGKTTF VKRHLTGEFE KKYVATLGVE VHPLVFHTNR DATA SEQUENCE GPIKFNVWDT AGQEKFGGLR DGYYIQAQCA IIMFDVTSRV TYKNVPNWHR DATA SEQUENCE DLVRVCENIP IVLCGNKVDI KDRKVKAKSI XXXXXXNLQY YDISAKSNYN DATA SEQUENCE FEKPFLWLAR KLIGDPNLEF VAMPALAPPE VVMDPALAAQ YEHDLEVAQ 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.264 177.300 -0.060 0.000 1.155 7 P CA 0.000 63.072 63.100 -0.046 0.000 0.800 7 P CB 0.000 31.673 31.700 -0.045 0.000 0.726 8 Q N -0.675 119.075 119.800 -0.083 0.000 3.375 8 Q HA 0.566 4.906 4.340 0.000 0.000 0.295 8 Q C -0.387 175.524 176.000 -0.148 0.000 0.996 8 Q CA -0.818 54.931 55.803 -0.090 0.000 0.801 8 Q CB 1.021 29.717 28.738 -0.069 0.000 2.066 8 Q HN -0.148 nan 8.270 nan 0.000 0.424 9 V N 1.321 121.144 119.914 -0.151 0.000 2.338 9 V HA 0.182 4.302 4.120 0.000 0.000 0.255 9 V C -0.960 174.919 176.094 -0.358 0.000 1.082 9 V CA 0.496 62.650 62.300 -0.244 0.000 0.951 9 V CB 0.010 31.770 31.823 -0.103 0.000 1.102 9 V HN 0.604 nan 8.190 nan 0.000 0.489 10 Q N 5.312 124.751 119.800 -0.602 0.000 2.305 10 Q HA 0.590 4.930 4.340 0.000 0.000 0.271 10 Q C -2.011 173.580 176.000 -0.683 0.000 1.046 10 Q CA -0.604 54.930 55.803 -0.448 0.000 0.798 10 Q CB 2.262 30.857 28.738 -0.238 0.000 1.286 10 Q HN 0.681 nan 8.270 nan 0.000 0.435 11 F N 1.659 121.589 119.950 -0.034 0.000 2.561 11 F HA 0.372 4.900 4.527 0.001 0.000 0.313 11 F C -0.252 175.652 175.800 0.172 0.000 1.126 11 F CA -0.844 57.189 58.000 0.055 0.000 0.918 11 F CB 1.804 40.840 39.000 0.060 0.000 1.199 11 F HN 0.323 nan 8.300 nan 0.000 0.444 12 K N 4.247 124.823 120.400 0.293 0.000 2.383 12 K HA 0.452 4.773 4.320 0.000 0.000 0.286 12 K C -1.312 175.425 176.600 0.228 0.000 1.051 12 K CA -0.217 56.198 56.287 0.212 0.000 0.974 12 K CB 0.554 33.038 32.500 -0.028 0.000 0.968 12 K HN 0.810 nan 8.250 nan 0.000 0.475 13 L N 6.360 127.757 121.223 0.289 0.000 2.325 13 L HA 0.347 4.687 4.340 0.000 0.000 0.281 13 L C -0.804 176.159 176.870 0.155 0.000 1.004 13 L CA -1.029 53.955 54.840 0.238 0.000 0.823 13 L CB 1.576 43.825 42.059 0.316 0.000 1.236 13 L HN 0.513 nan 8.230 nan 0.000 0.415 14 V N 3.312 123.266 119.914 0.066 0.000 2.432 14 V HA 0.425 4.545 4.120 0.000 0.000 0.275 14 V C -0.424 175.781 176.094 0.183 0.000 1.043 14 V CA -0.659 61.688 62.300 0.079 0.000 0.925 14 V CB 1.307 33.154 31.823 0.041 0.000 0.985 14 V HN 0.655 nan 8.190 nan 0.000 0.466 15 L N 7.852 129.221 121.223 0.242 0.000 2.276 15 L HA 0.793 5.133 4.340 0.000 0.000 0.286 15 L C -0.089 176.831 176.870 0.083 0.000 1.024 15 L CA -0.036 54.893 54.840 0.149 0.000 0.826 15 L CB 1.101 43.272 42.059 0.187 0.000 1.211 15 L HN 0.872 nan 8.230 nan 0.000 0.422 16 V N 2.126 121.984 119.914 -0.094 0.000 3.155 16 V HA 1.137 5.257 4.120 0.000 0.000 0.313 16 V C 0.002 175.606 176.094 -0.816 0.000 1.162 16 V CA -0.139 61.897 62.300 -0.440 0.000 1.048 16 V CB 1.265 32.923 31.823 -0.276 0.000 1.092 16 V HN 1.294 nan 8.190 nan 0.000 0.447 17 G N 0.284 108.040 108.800 -1.740 0.000 2.335 17 G HA2 0.220 4.180 3.960 0.000 0.000 0.592 17 G HA3 0.220 4.180 3.960 0.000 0.000 0.592 17 G C -1.435 173.074 174.900 -0.653 0.000 1.442 17 G CA -0.499 43.800 45.100 -1.335 0.000 0.976 17 G HN 1.038 nan 8.290 nan 0.000 0.652 18 D N -0.052 120.301 120.400 -0.077 0.000 2.443 18 D HA 0.431 5.071 4.640 0.000 0.000 0.234 18 D C 1.399 177.722 176.300 0.037 0.000 1.172 18 D CA 1.359 55.464 54.000 0.176 0.000 0.878 18 D CB 0.527 41.454 40.800 0.211 0.000 1.204 18 D HN 0.866 nan 8.370 nan 0.000 0.453 19 G N -0.487 108.338 108.800 0.042 0.000 2.432 19 G HA2 0.382 4.342 3.960 0.000 0.000 0.239 19 G HA3 0.382 4.342 3.960 0.000 0.000 0.239 19 G C 1.043 175.945 174.900 0.003 0.000 1.291 19 G CA -0.020 45.073 45.100 -0.012 0.000 0.863 19 G HN 0.821 nan 8.290 nan 0.000 0.560 20 G N 0.694 109.497 108.800 0.004 0.000 2.159 20 G HA2 -0.255 3.705 3.960 0.000 0.000 0.256 20 G HA3 -0.255 3.705 3.960 0.000 0.000 0.256 20 G C 1.195 176.108 174.900 0.022 0.000 0.977 20 G CA 1.280 46.390 45.100 0.018 0.000 0.652 20 G HN 1.743 nan 8.290 nan 0.000 0.531 21 T N -2.547 112.012 114.554 0.009 0.000 3.081 21 T HA 0.445 4.796 4.350 0.000 0.000 0.255 21 T C 2.116 176.804 174.700 -0.020 0.000 1.113 21 T CA 1.561 63.660 62.100 -0.002 0.000 1.082 21 T CB 0.476 69.335 68.868 -0.014 0.000 0.939 21 T HN 2.162 nan 8.240 nan 0.000 0.506 22 G N 1.307 110.110 108.800 0.005 0.000 2.148 22 G HA2 -0.190 3.770 3.960 0.000 0.000 0.157 22 G HA3 -0.190 3.770 3.960 0.000 0.000 0.157 22 G C 0.681 175.628 174.900 0.077 0.000 1.012 22 G CA 0.143 45.266 45.100 0.039 0.000 0.677 22 G HN 0.480 nan 8.290 nan 0.000 0.506 23 K N -0.244 120.184 120.400 0.047 0.000 2.002 23 K HA -0.063 4.257 4.320 0.000 0.000 0.209 23 K C 2.543 179.239 176.600 0.160 0.000 1.048 23 K CA 1.890 58.230 56.287 0.088 0.000 0.930 23 K CB -0.313 32.200 32.500 0.022 0.000 0.714 23 K HN 0.293 nan 8.250 nan 0.000 0.438 24 T N 0.863 115.484 114.554 0.111 0.000 2.746 24 T HA -0.116 4.234 4.350 0.000 0.000 0.267 24 T C 1.946 176.713 174.700 0.113 0.000 1.039 24 T CA 1.759 63.920 62.100 0.101 0.000 1.142 24 T CB -0.371 68.555 68.868 0.096 0.000 0.866 24 T HN 0.281 nan 8.240 nan 0.000 0.444 25 T N 1.784 116.416 114.554 0.131 0.000 2.720 25 T HA -0.090 4.260 4.350 0.000 0.000 0.268 25 T C 1.531 176.348 174.700 0.195 0.000 1.037 25 T CA 1.145 63.327 62.100 0.137 0.000 1.144 25 T CB -0.469 68.475 68.868 0.127 0.000 0.864 25 T HN 0.389 nan 8.240 nan 0.000 0.444 26 F N 1.218 121.228 119.950 0.099 0.000 2.113 26 F HA 0.018 4.545 4.527 0.000 0.000 0.297 26 F C 2.348 178.317 175.800 0.282 0.000 1.103 26 F CA 0.574 58.691 58.000 0.196 0.000 1.248 26 F CB -0.703 38.390 39.000 0.155 0.000 0.999 26 F HN -0.059 nan 8.300 nan 0.000 0.475 27 V N 0.825 120.806 119.914 0.111 0.000 2.626 27 V HA -0.218 3.902 4.120 0.000 0.000 0.252 27 V C 2.002 178.036 176.094 -0.101 0.000 1.067 27 V CA 1.839 64.089 62.300 -0.082 0.000 1.081 27 V CB -0.518 31.174 31.823 -0.219 0.000 0.686 27 V HN 0.346 nan 8.190 nan 0.000 0.468 28 K N -0.588 119.793 120.400 -0.033 0.000 2.486 28 K HA 0.007 4.327 4.320 0.000 0.000 0.194 28 K C 2.020 178.603 176.600 -0.029 0.000 1.033 28 K CA 0.154 56.462 56.287 0.035 0.000 1.004 28 K CB -0.022 32.523 32.500 0.075 0.000 0.798 28 K HN 0.294 nan 8.250 nan 0.000 0.495 29 R N 0.330 120.750 120.500 -0.134 0.000 2.115 29 R HA -0.079 4.261 4.340 0.000 0.000 0.230 29 R C 0.586 176.650 176.300 -0.393 0.000 1.111 29 R CA 0.983 56.884 56.100 -0.332 0.000 0.976 29 R CB -0.958 28.953 30.300 -0.649 0.000 0.870 29 R HN 0.357 nan 8.270 nan 0.000 0.445 30 H N 1.274 120.111 119.070 -0.388 0.000 3.160 30 H HA 0.090 4.646 4.556 0.000 0.000 0.257 30 H C 1.311 176.557 175.328 -0.137 0.000 1.140 30 H CA -0.164 55.718 56.048 -0.278 0.000 1.492 30 H CB 0.145 29.799 29.762 -0.179 0.000 1.529 30 H HN -0.018 nan 8.280 nan 0.000 0.490 31 L N 2.833 123.940 121.223 -0.193 0.000 2.056 31 L HA -0.163 4.178 4.340 0.000 0.000 0.207 31 L C 2.211 179.118 176.870 0.062 0.000 1.078 31 L CA 1.357 56.158 54.840 -0.066 0.000 0.749 31 L CB -0.439 41.539 42.059 -0.135 0.000 0.901 31 L HN 0.633 nan 8.230 nan 0.000 0.433 32 T N -0.317 114.270 114.554 0.055 0.000 2.788 32 T HA -0.115 4.235 4.350 0.000 0.000 0.268 32 T C 1.805 176.667 174.700 0.269 0.000 1.044 32 T CA 1.317 63.532 62.100 0.191 0.000 1.139 32 T CB -0.446 68.503 68.868 0.134 0.000 0.867 32 T HN 0.561 nan 8.240 nan 0.000 0.454 33 G N 0.989 110.021 108.800 0.385 0.000 2.432 33 G HA2 -0.206 3.754 3.960 0.000 0.000 0.219 33 G HA3 -0.206 3.754 3.960 0.000 0.000 0.219 33 G C 1.464 176.457 174.900 0.155 0.000 1.135 33 G CA 1.128 46.311 45.100 0.138 0.000 0.767 33 G HN 0.511 nan 8.290 nan 0.000 0.550 34 E N 0.127 120.468 120.200 0.236 0.000 2.046 34 E HA -0.091 4.259 4.350 0.000 0.000 0.190 34 E C 1.967 178.632 176.600 0.107 0.000 0.982 34 E CA 0.575 57.081 56.400 0.177 0.000 0.800 34 E CB -0.576 29.242 29.700 0.196 0.000 0.756 34 E HN 0.270 nan 8.360 nan 0.000 0.449 35 F N 1.450 121.397 119.950 -0.006 0.000 2.161 35 F HA -0.039 4.489 4.527 0.001 0.000 0.300 35 F C 1.453 177.225 175.800 -0.047 0.000 1.089 35 F CA 1.442 59.426 58.000 -0.027 0.000 1.282 35 F CB 0.189 39.177 39.000 -0.020 0.000 1.010 35 F HN 0.036 nan 8.300 nan 0.000 0.485 36 E N 1.204 121.314 120.200 -0.150 0.000 2.496 36 E HA 0.028 4.379 4.350 0.000 0.000 0.200 36 E C 0.059 176.530 176.600 -0.214 0.000 1.016 36 E CA -0.141 56.101 56.400 -0.263 0.000 0.962 36 E CB -0.098 29.511 29.700 -0.151 0.000 1.071 36 E HN 0.512 nan 8.360 nan 0.000 0.457 37 K N 1.108 121.357 120.400 -0.251 0.000 2.414 37 K HA 0.128 4.448 4.320 0.000 0.000 0.272 37 K C -0.129 176.326 176.600 -0.242 0.000 0.993 37 K CA 0.217 56.292 56.287 -0.353 0.000 0.964 37 K CB 0.829 32.957 32.500 -0.621 0.000 0.925 37 K HN -0.263 nan 8.250 nan 0.000 0.487 38 K N 2.526 122.796 120.400 -0.218 0.000 2.323 38 K HA 0.136 4.456 4.320 0.000 0.000 0.259 38 K C -1.401 175.133 176.600 -0.109 0.000 0.947 38 K CA -0.959 55.237 56.287 -0.151 0.000 0.819 38 K CB 1.174 33.574 32.500 -0.166 0.000 1.109 38 K HN 0.496 nan 8.250 nan 0.000 0.429 39 Y N 2.449 122.648 120.300 -0.169 0.000 2.327 39 Y HA 0.197 4.747 4.550 0.000 0.000 0.336 39 Y C -0.586 175.235 175.900 -0.132 0.000 1.035 39 Y CA -0.743 57.275 58.100 -0.137 0.000 1.165 39 Y CB 0.912 39.317 38.460 -0.091 0.000 1.181 39 Y HN 0.245 nan 8.280 nan 0.000 0.494 40 V N 8.734 128.230 119.914 -0.696 0.000 2.270 40 V HA 0.297 4.417 4.120 0.000 0.000 0.263 40 V C 1.035 176.638 176.094 -0.820 0.000 1.066 40 V CA 0.223 62.159 62.300 -0.607 0.000 0.857 40 V CB -0.193 31.362 31.823 -0.446 0.000 1.099 40 V HN 1.078 nan 8.190 nan 0.000 0.476 41 A N 4.224 126.551 122.820 -0.821 0.000 1.883 41 A HA -0.183 4.137 4.320 0.000 0.000 0.217 41 A C 2.330 179.768 177.584 -0.244 0.000 1.186 41 A CA 2.585 54.263 52.037 -0.598 0.000 0.624 41 A CB -0.643 18.236 19.000 -0.201 0.000 0.822 41 A HN 0.822 nan 8.150 nan 0.000 0.444 42 T N -2.161 112.298 114.554 -0.159 0.000 2.962 42 T HA 0.054 4.404 4.350 0.000 0.000 0.270 42 T C 1.354 176.047 174.700 -0.012 0.000 1.088 42 T CA 1.465 63.533 62.100 -0.053 0.000 1.127 42 T CB -0.251 68.602 68.868 -0.025 0.000 0.883 42 T HN 0.319 nan 8.240 nan 0.000 0.493 43 L N -0.036 121.167 121.223 -0.033 0.000 2.817 43 L HA 0.444 4.784 4.340 0.000 0.000 0.248 43 L C 1.472 178.397 176.870 0.090 0.000 1.133 43 L CA -0.012 54.869 54.840 0.069 0.000 0.935 43 L CB 0.008 42.158 42.059 0.153 0.000 1.266 43 L HN 0.452 nan 8.230 nan 0.000 0.535 44 G N 1.792 110.605 108.800 0.021 0.000 2.351 44 G HA2 -0.195 3.766 3.960 0.000 0.000 0.297 44 G HA3 -0.195 3.766 3.960 0.000 0.000 0.297 44 G C -0.441 174.558 174.900 0.164 0.000 1.054 44 G CA 0.221 45.395 45.100 0.124 0.000 1.123 44 G HN 0.109 nan 8.290 nan 0.000 0.512 45 V N 0.365 120.320 119.914 0.068 0.000 2.888 45 V HA 0.613 4.734 4.120 0.000 0.000 0.309 45 V C -0.374 175.739 176.094 0.031 0.000 1.114 45 V CA -1.192 61.160 62.300 0.086 0.000 0.940 45 V CB 2.229 34.039 31.823 -0.022 0.000 1.021 45 V HN 0.390 nan 8.190 nan 0.000 0.426 46 E N 2.197 122.459 120.200 0.103 0.000 2.158 46 E HA 0.485 4.835 4.350 0.000 0.000 0.271 46 E C -1.269 175.312 176.600 -0.032 0.000 0.911 46 E CA -0.495 55.932 56.400 0.046 0.000 0.767 46 E CB 2.516 32.299 29.700 0.139 0.000 1.120 46 E HN 0.419 nan 8.360 nan 0.000 0.405 47 V N 3.936 123.699 119.914 -0.251 0.000 2.364 47 V HA 0.154 4.274 4.120 0.000 0.000 0.272 47 V C -0.508 175.526 176.094 -0.099 0.000 1.036 47 V CA -0.623 61.518 62.300 -0.265 0.000 0.880 47 V CB 0.328 31.844 31.823 -0.511 0.000 0.991 47 V HN 0.530 nan 8.190 nan 0.000 0.460 48 H N 6.229 125.280 119.070 -0.032 0.000 2.581 48 H HA 0.384 4.940 4.556 0.001 0.000 0.308 48 H C -2.453 172.863 175.328 -0.019 0.000 1.040 48 H CA -2.213 53.826 56.048 -0.014 0.000 1.231 48 H CB 1.334 31.109 29.762 0.021 0.000 1.396 48 H HN 0.424 nan 8.280 nan 0.000 0.467 49 P HA 0.074 nan 4.420 nan 0.000 0.280 49 P C -0.634 176.575 177.300 -0.152 0.000 1.386 49 P CA -0.122 62.969 63.100 -0.015 0.000 0.899 49 P CB 0.409 32.089 31.700 -0.034 0.000 1.098 50 L N 4.481 125.580 121.223 -0.205 0.000 2.255 50 L HA 0.363 4.703 4.340 0.000 0.000 0.289 50 L C 0.314 176.908 176.870 -0.459 0.000 1.046 50 L CA -1.011 53.418 54.840 -0.684 0.000 0.816 50 L CB 1.523 43.242 42.059 -0.565 0.000 1.197 50 L HN 0.046 nan 8.230 nan 0.000 0.427 51 V N 4.097 123.711 119.914 -0.501 0.000 2.465 51 V HA 0.421 4.541 4.120 0.000 0.000 0.279 51 V C -0.167 175.493 176.094 -0.723 0.000 1.045 51 V CA -0.150 61.918 62.300 -0.387 0.000 0.938 51 V CB 1.388 33.069 31.823 -0.236 0.000 0.986 51 V HN 0.380 nan 8.190 nan 0.000 0.467 52 F N 2.517 122.164 119.950 -0.505 0.000 2.593 52 F HA 0.609 5.136 4.527 0.000 0.000 0.320 52 F C 0.217 175.545 175.800 -0.787 0.000 1.060 52 F CA -0.735 56.831 58.000 -0.724 0.000 0.940 52 F CB 1.897 40.382 39.000 -0.858 0.000 1.268 52 F HN 0.427 nan 8.300 nan 0.000 0.475 53 H N 0.519 119.553 119.070 -0.059 0.000 2.860 53 H HA 0.319 4.875 4.556 0.000 0.000 0.312 53 H C -0.354 175.103 175.328 0.214 0.000 0.995 53 H CA -0.583 55.504 56.048 0.065 0.000 1.311 53 H CB 1.472 31.253 29.762 0.032 0.000 1.478 53 H HN 0.658 nan 8.280 nan 0.000 0.508 54 T N -0.914 113.844 114.554 0.340 0.000 2.912 54 T HA 0.068 4.418 4.350 0.000 0.000 0.280 54 T C 1.317 176.157 174.700 0.232 0.000 0.989 54 T CA -0.811 61.513 62.100 0.374 0.000 0.995 54 T CB 1.061 70.121 68.868 0.320 0.000 1.077 54 T HN 0.642 nan 8.240 nan 0.000 0.531 55 N N 0.036 118.844 118.700 0.179 0.000 2.519 55 N HA -0.109 4.631 4.740 0.000 0.000 0.186 55 N C 1.416 176.984 175.510 0.096 0.000 1.062 55 N CA 0.485 53.606 53.050 0.118 0.000 0.910 55 N CB -0.219 38.320 38.487 0.086 0.000 0.958 55 N HN 0.567 nan 8.380 nan 0.000 0.445 56 R N -0.440 120.122 120.500 0.104 0.000 2.509 56 R HA 0.335 4.675 4.340 0.000 0.000 0.300 56 R C 0.178 176.531 176.300 0.088 0.000 0.985 56 R CA 0.149 56.298 56.100 0.081 0.000 1.092 56 R CB 1.076 31.416 30.300 0.067 0.000 1.237 56 R HN 0.297 nan 8.270 nan 0.000 0.546 57 G N 1.715 110.584 108.800 0.115 0.000 2.384 57 G HA2 -0.135 3.825 3.960 0.000 0.000 0.668 57 G HA3 -0.135 3.825 3.960 0.000 0.000 0.668 57 G C -3.031 171.944 174.900 0.125 0.000 1.280 57 G CA -1.300 43.868 45.100 0.112 0.000 0.992 57 G HN -0.124 nan 8.290 nan 0.000 0.512 58 P HA 0.540 nan 4.420 nan 0.000 0.271 58 P C -0.452 176.855 177.300 0.011 0.000 1.218 58 P CA -0.079 63.046 63.100 0.041 0.000 0.780 58 P CB 1.395 33.119 31.700 0.041 0.000 0.901 59 I N 1.198 121.753 120.570 -0.026 0.000 2.545 59 I HA 0.400 4.570 4.170 0.000 0.000 0.292 59 I C -0.584 175.473 176.117 -0.099 0.000 1.040 59 I CA -1.114 60.164 61.300 -0.036 0.000 1.068 59 I CB 2.081 40.089 38.000 0.013 0.000 1.251 59 I HN 0.175 nan 8.210 nan 0.000 0.424 60 K N 6.659 126.972 120.400 -0.144 0.000 2.358 60 K HA 0.464 4.784 4.320 0.000 0.000 0.260 60 K C -1.849 174.698 176.600 -0.088 0.000 0.956 60 K CA -0.495 55.734 56.287 -0.096 0.000 0.834 60 K CB 1.037 33.490 32.500 -0.079 0.000 1.102 60 K HN 0.400 nan 8.250 nan 0.000 0.431 61 F N 2.752 122.838 119.950 0.228 0.000 2.411 61 F HA 0.304 4.832 4.527 0.000 0.000 0.352 61 F C 0.077 176.004 175.800 0.212 0.000 1.123 61 F CA -0.664 57.514 58.000 0.296 0.000 1.044 61 F CB 1.284 40.519 39.000 0.393 0.000 1.135 61 F HN 0.464 nan 8.300 nan 0.000 0.461 62 N N 2.690 121.629 118.700 0.398 0.000 2.469 62 N HA 0.330 5.070 4.740 0.000 0.000 0.239 62 N C -1.145 174.648 175.510 0.471 0.000 1.053 62 N CA -0.367 52.887 53.050 0.341 0.000 0.937 62 N CB 1.104 39.774 38.487 0.304 0.000 1.163 62 N HN 0.207 nan 8.380 nan 0.000 0.509 63 V N 2.770 122.929 119.914 0.408 0.000 2.432 63 V HA 0.147 4.268 4.120 0.000 0.000 0.271 63 V C -0.374 175.982 176.094 0.436 0.000 1.046 63 V CA -0.553 62.001 62.300 0.422 0.000 0.945 63 V CB -0.037 31.988 31.823 0.335 0.000 0.992 63 V HN 0.626 nan 8.190 nan 0.000 0.471 64 W N 3.487 124.844 121.300 0.096 0.000 2.342 64 W HA 0.457 5.117 4.660 -0.001 0.000 0.310 64 W C 0.122 176.759 176.519 0.198 0.000 1.128 64 W CA -0.732 56.645 57.345 0.053 0.000 1.322 64 W CB 0.570 29.855 29.460 -0.290 0.000 1.251 64 W HN 0.519 nan 8.180 nan 0.000 0.439 65 D N 1.987 122.614 120.400 0.379 0.000 2.256 65 D HA 0.293 4.933 4.640 0.000 0.000 0.246 65 D C 0.305 176.808 176.300 0.338 0.000 1.042 65 D CA -0.292 53.902 54.000 0.323 0.000 0.841 65 D CB 1.299 42.221 40.800 0.204 0.000 1.223 65 D HN 0.232 nan 8.370 nan 0.000 0.470 66 T N 0.279 114.994 114.554 0.268 0.000 2.802 66 T HA 0.425 4.775 4.350 0.000 0.000 0.305 66 T C 0.803 175.608 174.700 0.175 0.000 1.053 66 T CA -0.370 61.842 62.100 0.186 0.000 1.058 66 T CB 1.307 70.196 68.868 0.036 0.000 0.988 66 T HN 0.331 nan 8.240 nan 0.000 0.539 67 A N 0.015 122.939 122.820 0.174 0.000 2.684 67 A HA 0.639 4.960 4.320 0.000 0.000 0.288 67 A C 1.652 179.334 177.584 0.162 0.000 1.337 67 A CA 0.062 52.203 52.037 0.172 0.000 0.946 67 A CB -1.269 17.855 19.000 0.207 0.000 1.093 67 A HN 2.130 nan 8.150 nan 0.000 0.543 68 G N -0.164 108.714 108.800 0.131 0.000 2.175 68 G HA2 -0.321 3.639 3.960 0.000 0.000 0.244 68 G HA3 -0.321 3.639 3.960 0.000 0.000 0.244 68 G C 1.015 175.988 174.900 0.122 0.000 0.982 68 G CA 0.422 45.589 45.100 0.112 0.000 0.641 68 G HN 0.787 nan 8.290 nan 0.000 0.527 69 Q N 1.076 120.981 119.800 0.175 0.000 2.369 69 Q HA -0.053 4.287 4.340 0.000 0.000 0.206 69 Q C 1.861 177.935 176.000 0.123 0.000 0.963 69 Q CA 1.588 57.544 55.803 0.255 0.000 0.894 69 Q CB -0.368 28.502 28.738 0.219 0.000 0.965 69 Q HN 0.736 nan 8.270 nan 0.000 0.475 70 E N 2.194 122.427 120.200 0.055 0.000 2.333 70 E HA -0.175 4.175 4.350 0.000 0.000 0.198 70 E C 1.141 177.727 176.600 -0.024 0.000 1.007 70 E CA 0.824 57.282 56.400 0.096 0.000 0.845 70 E CB -0.159 29.669 29.700 0.213 0.000 0.766 70 E HN 0.482 nan 8.360 nan 0.000 0.507 71 K N -0.273 119.960 120.400 -0.278 0.000 2.155 71 K HA -0.003 4.317 4.320 0.000 0.000 0.203 71 K C 1.612 177.860 176.600 -0.588 0.000 1.052 71 K CA 1.344 57.291 56.287 -0.566 0.000 0.948 71 K CB -0.100 31.812 32.500 -0.980 0.000 0.728 71 K HN 0.206 nan 8.250 nan 0.000 0.448 72 F N -0.354 119.632 119.950 0.061 0.000 2.694 72 F HA 0.256 4.783 4.527 0.000 0.000 0.292 72 F C 1.210 177.031 175.800 0.035 0.000 1.121 72 F CA -0.353 57.674 58.000 0.044 0.000 1.352 72 F CB 0.944 39.969 39.000 0.041 0.000 1.107 72 F HN -0.019 nan 8.300 nan 0.000 0.597 73 G N -0.550 108.348 108.800 0.163 0.000 2.561 73 G HA2 0.450 4.411 3.960 0.000 0.000 0.310 73 G HA3 0.450 4.411 3.960 0.000 0.000 0.310 73 G C -1.086 173.854 174.900 0.067 0.000 1.292 73 G CA -0.292 44.869 45.100 0.102 0.000 0.811 73 G HN 0.178 nan 8.290 nan 0.000 0.482 74 G N -0.951 107.875 108.800 0.044 0.000 2.507 74 G HA2 0.538 4.498 3.960 0.000 0.000 0.271 74 G HA3 0.538 4.498 3.960 0.000 0.000 0.271 74 G C 0.141 175.087 174.900 0.077 0.000 1.189 74 G CA -0.619 44.504 45.100 0.038 0.000 0.859 74 G HN 0.610 nan 8.290 nan 0.000 0.542 75 L N 0.879 122.157 121.223 0.092 0.000 2.439 75 L HA 0.283 4.623 4.340 0.000 0.000 0.269 75 L C 1.235 178.181 176.870 0.126 0.000 1.179 75 L CA -0.558 54.296 54.840 0.023 0.000 0.828 75 L CB 0.553 42.472 42.059 -0.234 0.000 1.106 75 L HN 0.487 nan 8.230 nan 0.000 0.467 76 R N 1.154 121.729 120.500 0.125 0.000 2.811 76 R HA -0.054 4.286 4.340 0.000 0.000 0.265 76 R C 0.642 177.090 176.300 0.247 0.000 1.026 76 R CA -0.531 55.671 56.100 0.170 0.000 1.142 76 R CB 0.433 30.829 30.300 0.161 0.000 1.027 76 R HN 0.585 nan 8.270 nan 0.000 0.465 77 D N 1.728 122.265 120.400 0.229 0.000 2.133 77 D HA -0.141 4.499 4.640 0.000 0.000 0.195 77 D C 1.886 178.320 176.300 0.223 0.000 0.997 77 D CA 1.852 56.007 54.000 0.259 0.000 0.840 77 D CB -0.422 40.473 40.800 0.158 0.000 0.947 77 D HN 0.844 nan 8.370 nan 0.000 0.452 78 G N -0.238 108.666 108.800 0.174 0.000 2.475 78 G HA2 -0.334 3.626 3.960 0.000 0.000 0.220 78 G HA3 -0.334 3.626 3.960 0.000 0.000 0.220 78 G C 1.565 176.540 174.900 0.124 0.000 1.125 78 G CA 0.794 45.983 45.100 0.148 0.000 0.755 78 G HN 0.333 nan 8.290 nan 0.000 0.565 79 Y N 0.254 120.577 120.300 0.038 0.000 2.165 79 Y HA -0.161 4.390 4.550 0.000 0.000 0.286 79 Y C 2.226 177.895 175.900 -0.385 0.000 1.155 79 Y CA 1.647 59.697 58.100 -0.083 0.000 1.164 79 Y CB -0.081 38.271 38.460 -0.181 0.000 0.978 79 Y HN 0.314 nan 8.280 nan 0.000 0.513 80 Y N -0.422 119.881 120.300 0.005 0.000 2.500 80 Y HA 0.154 4.704 4.550 0.000 0.000 0.270 80 Y C 0.656 176.438 175.900 -0.196 0.000 1.134 80 Y CA -0.421 57.624 58.100 -0.092 0.000 1.293 80 Y CB 0.061 38.564 38.460 0.071 0.000 1.063 80 Y HN -0.124 nan 8.280 nan 0.000 0.534 81 I N 1.636 122.163 120.570 -0.073 0.000 2.683 81 I HA -0.193 3.977 4.170 0.000 0.000 0.286 81 I C 1.166 177.186 176.117 -0.162 0.000 1.175 81 I CA 0.931 62.189 61.300 -0.071 0.000 1.429 81 I CB 0.532 38.518 38.000 -0.023 0.000 1.371 81 I HN 0.351 nan 8.210 nan 0.000 0.569 82 Q N 3.780 123.531 119.800 -0.081 0.000 2.460 82 Q HA -0.223 4.117 4.340 0.000 0.000 0.248 82 Q C -0.191 175.757 176.000 -0.087 0.000 0.847 82 Q CA 0.589 56.352 55.803 -0.067 0.000 1.214 82 Q CB -0.730 27.975 28.738 -0.054 0.000 1.523 82 Q HN 0.821 nan 8.270 nan 0.000 0.602 83 A N 0.558 123.309 122.820 -0.114 0.000 2.488 83 A HA 0.193 4.513 4.320 0.000 0.000 0.249 83 A C 0.582 178.183 177.584 0.029 0.000 1.083 83 A CA 0.615 52.599 52.037 -0.088 0.000 0.768 83 A CB 0.416 19.384 19.000 -0.053 0.000 1.017 83 A HN 0.562 nan 8.150 nan 0.000 0.496 84 Q N 0.213 120.070 119.800 0.095 0.000 2.246 84 Q HA 0.230 4.570 4.340 0.000 0.000 0.222 84 Q C -0.034 176.045 176.000 0.130 0.000 0.851 84 Q CA 0.517 56.408 55.803 0.146 0.000 0.945 84 Q CB 0.627 29.530 28.738 0.275 0.000 1.122 84 Q HN 0.998 nan 8.270 nan 0.000 0.508 85 C N -3.127 116.255 119.300 0.137 0.000 3.295 85 C HA 0.964 5.424 4.460 0.000 0.000 0.341 85 C C -1.346 173.714 174.990 0.116 0.000 1.418 85 C CA -1.123 57.969 59.018 0.123 0.000 1.240 85 C CB 1.093 28.910 27.740 0.129 0.000 1.562 85 C HN 0.137 nan 8.230 nan 0.000 0.457 86 A N 0.361 123.240 122.820 0.098 0.000 2.594 86 A HA 0.876 5.196 4.320 0.000 0.000 0.295 86 A C -1.540 176.057 177.584 0.022 0.000 1.071 86 A CA -0.476 51.614 52.037 0.089 0.000 0.685 86 A CB 1.019 20.103 19.000 0.141 0.000 1.285 86 A HN 1.043 nan 8.150 nan 0.000 0.405 87 I N 1.846 122.408 120.570 -0.013 0.000 2.406 87 I HA 0.402 4.573 4.170 0.000 0.000 0.290 87 I C -0.814 175.261 176.117 -0.069 0.000 0.999 87 I CA -0.383 60.861 61.300 -0.095 0.000 1.124 87 I CB 1.758 39.644 38.000 -0.189 0.000 1.289 87 I HN 0.502 nan 8.210 nan 0.000 0.441 88 I N 6.456 126.988 120.570 -0.063 0.000 2.336 88 I HA 0.399 4.569 4.170 0.000 0.000 0.292 88 I C -0.122 175.945 176.117 -0.085 0.000 0.991 88 I CA -0.278 60.981 61.300 -0.068 0.000 1.227 88 I CB 1.552 39.580 38.000 0.046 0.000 1.366 88 I HN 0.544 nan 8.210 nan 0.000 0.466 89 M N 7.617 127.124 119.600 -0.154 0.000 2.537 89 M HA 0.640 5.120 4.480 0.000 0.000 0.324 89 M C -1.209 175.116 176.300 0.043 0.000 1.187 89 M CA -0.409 54.802 55.300 -0.149 0.000 0.993 89 M CB 1.596 34.051 32.600 -0.242 0.000 1.666 89 M HN 0.529 nan 8.290 nan 0.000 0.461 90 F N -0.116 119.799 119.950 -0.059 0.000 2.692 90 F HA 0.701 5.228 4.527 0.000 0.000 0.320 90 F C -1.597 174.208 175.800 0.010 0.000 1.123 90 F CA -1.192 56.814 58.000 0.011 0.000 0.961 90 F CB 0.950 40.022 39.000 0.120 0.000 1.383 90 F HN 0.429 nan 8.300 nan 0.000 0.483 91 D N 0.884 121.409 120.400 0.209 0.000 2.381 91 D HA 0.265 4.905 4.640 0.000 0.000 0.235 91 D C 0.347 176.742 176.300 0.158 0.000 1.068 91 D CA -0.412 53.628 54.000 0.067 0.000 0.832 91 D CB 2.146 42.994 40.800 0.080 0.000 1.101 91 D HN 0.474 nan 8.370 nan 0.000 0.515 92 V N 3.395 123.313 119.914 0.007 0.000 3.078 92 V HA -0.126 3.994 4.120 0.000 0.000 0.265 92 V C 1.990 178.112 176.094 0.047 0.000 1.122 92 V CA 2.394 64.717 62.300 0.038 0.000 1.141 92 V CB -0.447 31.323 31.823 -0.088 0.000 0.735 92 V HN 0.816 nan 8.190 nan 0.000 0.498 93 T N -4.416 110.170 114.554 0.053 0.000 3.054 93 T HA 0.173 4.523 4.350 0.000 0.000 0.255 93 T C 0.639 175.375 174.700 0.060 0.000 1.035 93 T CA 0.443 62.571 62.100 0.046 0.000 0.941 93 T CB 0.374 69.264 68.868 0.037 0.000 1.026 93 T HN 0.258 nan 8.240 nan 0.000 0.533 94 S N 0.229 115.985 115.700 0.093 0.000 2.789 94 S HA 0.454 4.924 4.470 0.000 0.000 0.286 94 S C 0.816 175.491 174.600 0.126 0.000 1.153 94 S CA -0.863 57.394 58.200 0.095 0.000 1.084 94 S CB 1.115 64.370 63.200 0.091 0.000 1.036 94 S HN 0.321 nan 8.310 nan 0.000 0.484 95 R N 2.590 123.146 120.500 0.094 0.000 2.092 95 R HA -0.043 4.297 4.340 0.000 0.000 0.231 95 R C 2.101 178.464 176.300 0.105 0.000 1.119 95 R CA 1.443 57.604 56.100 0.102 0.000 0.970 95 R CB -0.448 29.891 30.300 0.064 0.000 0.864 95 R HN 0.602 nan 8.270 nan 0.000 0.440 96 V N 1.396 121.356 119.914 0.077 0.000 2.380 96 V HA -0.289 3.831 4.120 0.000 0.000 0.251 96 V C 2.380 178.522 176.094 0.081 0.000 1.063 96 V CA 2.638 64.973 62.300 0.059 0.000 1.055 96 V CB -0.461 31.390 31.823 0.048 0.000 0.657 96 V HN 0.639 nan 8.190 nan 0.000 0.455 97 T N -2.714 111.920 114.554 0.133 0.000 2.867 97 T HA -0.256 4.094 4.350 0.000 0.000 0.268 97 T C 1.873 176.669 174.700 0.160 0.000 1.057 97 T CA 1.843 64.053 62.100 0.183 0.000 1.136 97 T CB -0.668 68.338 68.868 0.230 0.000 0.874 97 T HN 0.617 nan 8.240 nan 0.000 0.466 98 Y N 2.063 122.321 120.300 -0.069 0.000 2.314 98 Y HA 0.231 4.781 4.550 0.000 0.000 0.293 98 Y C 2.249 177.983 175.900 -0.278 0.000 1.129 98 Y CA 0.831 58.665 58.100 -0.444 0.000 1.201 98 Y CB -0.197 37.919 38.460 -0.572 0.000 0.999 98 Y HN 0.100 nan 8.280 nan 0.000 0.541 99 K N -0.132 120.135 120.400 -0.223 0.000 2.362 99 K HA -0.102 4.218 4.320 0.000 0.000 0.200 99 K C 1.191 177.669 176.600 -0.203 0.000 1.046 99 K CA 0.775 56.908 56.287 -0.256 0.000 0.952 99 K CB -0.039 32.400 32.500 -0.102 0.000 0.753 99 K HN 0.305 nan 8.250 nan 0.000 0.466 100 N N 0.434 119.074 118.700 -0.099 0.000 2.373 100 N HA -0.033 4.708 4.740 0.000 0.000 0.181 100 N C 1.554 177.106 175.510 0.069 0.000 1.082 100 N CA 0.230 53.273 53.050 -0.012 0.000 0.885 100 N CB 0.312 38.866 38.487 0.112 0.000 0.977 100 N HN -0.108 nan 8.380 nan 0.000 0.462 101 V N 2.322 122.218 119.914 -0.030 0.000 2.282 101 V HA -0.197 3.924 4.120 0.000 0.000 0.249 101 V C -0.720 175.401 176.094 0.046 0.000 1.057 101 V CA 1.952 64.265 62.300 0.022 0.000 1.032 101 V CB -1.192 30.487 31.823 -0.241 0.000 0.645 101 V HN 0.214 nan 8.190 nan 0.000 0.447 102 P HA -0.107 nan 4.420 nan 0.000 0.219 102 P C 1.027 178.338 177.300 0.017 0.000 1.146 102 P CA 1.493 64.591 63.100 -0.003 0.000 0.808 102 P CB -0.207 31.441 31.700 -0.086 0.000 0.779 103 N N -2.158 116.511 118.700 -0.051 0.000 2.300 103 N HA -0.096 4.645 4.740 0.000 0.000 0.179 103 N C 1.412 176.826 175.510 -0.161 0.000 1.016 103 N CA 0.636 53.597 53.050 -0.149 0.000 0.876 103 N CB -0.498 37.837 38.487 -0.252 0.000 0.979 103 N HN 0.197 nan 8.380 nan 0.000 0.432 104 W N 0.747 122.053 121.300 0.009 0.000 2.381 104 W HA -0.061 4.599 4.660 -0.000 0.000 0.301 104 W C 2.453 179.009 176.519 0.063 0.000 1.205 104 W CA 0.812 58.186 57.345 0.048 0.000 1.285 104 W CB -0.389 29.113 29.460 0.070 0.000 1.133 104 W HN 0.265 nan 8.180 nan 0.000 0.521 105 H N 0.661 119.838 119.070 0.177 0.000 2.321 105 H HA -0.084 4.472 4.556 0.000 0.000 0.300 105 H C 1.943 177.285 175.328 0.023 0.000 1.087 105 H CA 1.519 57.617 56.048 0.085 0.000 1.319 105 H CB 0.083 29.864 29.762 0.032 0.000 1.379 105 H HN 0.095 nan 8.280 nan 0.000 0.501 106 R N -0.000 120.411 120.500 -0.149 0.000 2.276 106 R HA -0.069 4.271 4.340 0.000 0.000 0.203 106 R C 1.587 177.780 176.300 -0.178 0.000 1.017 106 R CA 0.916 56.887 56.100 -0.215 0.000 1.010 106 R CB 0.028 30.244 30.300 -0.140 0.000 0.900 106 R HN 0.396 nan 8.270 nan 0.000 0.469 107 D N 0.168 120.483 120.400 -0.142 0.000 2.183 107 D HA -0.087 4.553 4.640 0.000 0.000 0.205 107 D C 1.608 177.749 176.300 -0.264 0.000 0.962 107 D CA 0.557 54.450 54.000 -0.178 0.000 0.849 107 D CB 0.271 40.985 40.800 -0.143 0.000 0.978 107 D HN -0.053 nan 8.370 nan 0.000 0.488 108 L N 0.183 121.309 121.223 -0.163 0.000 2.005 108 L HA -0.066 4.274 4.340 0.000 0.000 0.207 108 L C 2.532 179.295 176.870 -0.179 0.000 1.072 108 L CA 1.048 55.788 54.840 -0.167 0.000 0.744 108 L CB -0.975 41.115 42.059 0.052 0.000 0.895 108 L HN 0.012 nan 8.230 nan 0.000 0.433 109 V N -0.056 119.744 119.914 -0.189 0.000 2.250 109 V HA -0.358 3.762 4.120 0.000 0.000 0.250 109 V C 2.762 178.764 176.094 -0.152 0.000 1.060 109 V CA 1.803 63.992 62.300 -0.185 0.000 1.030 109 V CB -0.668 30.983 31.823 -0.287 0.000 0.643 109 V HN 0.445 nan 8.190 nan 0.000 0.445 110 R N -0.405 119.994 120.500 -0.168 0.000 2.133 110 R HA -0.148 4.193 4.340 0.000 0.000 0.247 110 R C 1.922 178.145 176.300 -0.129 0.000 1.151 110 R CA 1.733 57.749 56.100 -0.138 0.000 0.971 110 R CB -0.509 29.706 30.300 -0.143 0.000 0.866 110 R HN 0.521 nan 8.270 nan 0.000 0.447 111 V N -1.599 118.210 119.914 -0.175 0.000 3.661 111 V HA -0.035 4.085 4.120 0.000 0.000 0.271 111 V C 1.894 177.934 176.094 -0.091 0.000 1.315 111 V CA 0.378 62.587 62.300 -0.153 0.000 1.072 111 V CB 0.504 32.162 31.823 -0.275 0.000 0.830 111 V HN 0.273 nan 8.190 nan 0.000 0.443 112 C N -0.248 119.003 119.300 -0.081 0.000 2.664 112 C HA 0.272 4.732 4.460 0.000 0.000 0.285 112 C C 1.293 176.277 174.990 -0.010 0.000 1.386 112 C CA 0.597 59.597 59.018 -0.029 0.000 1.753 112 C CB 0.491 28.227 27.740 -0.006 0.000 2.115 112 C HN 0.664 nan 8.230 nan 0.000 0.577 113 E N 0.982 121.176 120.200 -0.011 0.000 2.396 113 E HA 0.305 4.655 4.350 0.000 0.000 0.251 113 E C 0.094 176.698 176.600 0.007 0.000 0.949 113 E CA -0.064 56.326 56.400 -0.017 0.000 0.834 113 E CB 0.116 29.794 29.700 -0.036 0.000 1.309 113 E HN 0.416 nan 8.360 nan 0.000 0.405 114 N N -0.196 118.513 118.700 0.014 0.000 2.696 114 N HA -0.259 4.481 4.740 0.000 0.000 0.249 114 N C -0.195 175.345 175.510 0.051 0.000 1.090 114 N CA 1.456 54.529 53.050 0.038 0.000 0.716 114 N CB -2.272 36.232 38.487 0.030 0.000 1.020 114 N HN 0.590 nan 8.380 nan 0.000 0.548 115 I N -4.023 116.582 120.570 0.059 0.000 2.638 115 I HA 0.505 4.675 4.170 0.000 0.000 0.286 115 I C -1.739 174.443 176.117 0.108 0.000 1.088 115 I CA -2.048 59.296 61.300 0.074 0.000 1.397 115 I CB 0.644 38.690 38.000 0.078 0.000 1.414 115 I HN -0.136 nan 8.210 nan 0.000 0.566 116 P HA 0.278 nan 4.420 nan 0.000 0.268 116 P C -0.814 176.632 177.300 0.244 0.000 1.204 116 P CA 0.319 63.548 63.100 0.216 0.000 0.768 116 P CB 0.934 32.718 31.700 0.140 0.000 0.842 117 I N 2.557 123.280 120.570 0.256 0.000 2.533 117 I HA 0.283 4.453 4.170 0.000 0.000 0.290 117 I C -0.249 175.843 176.117 -0.042 0.000 1.056 117 I CA -1.143 60.231 61.300 0.124 0.000 1.057 117 I CB 2.458 40.537 38.000 0.131 0.000 1.240 117 I HN 0.005 nan 8.210 nan 0.000 0.423 118 V N 6.193 126.041 119.914 -0.109 0.000 2.483 118 V HA 0.394 4.514 4.120 0.000 0.000 0.295 118 V C -0.354 175.624 176.094 -0.193 0.000 1.035 118 V CA -0.747 61.379 62.300 -0.290 0.000 0.896 118 V CB 1.975 33.641 31.823 -0.262 0.000 0.986 118 V HN 0.410 nan 8.190 nan 0.000 0.447 119 L N 5.165 126.280 121.223 -0.180 0.000 2.275 119 L HA 0.619 4.959 4.340 0.000 0.000 0.288 119 L C -0.501 176.319 176.870 -0.083 0.000 1.046 119 L CA 0.341 55.179 54.840 -0.003 0.000 0.805 119 L CB 0.858 43.016 42.059 0.165 0.000 1.193 119 L HN 0.795 nan 8.230 nan 0.000 0.426 120 C N 3.766 122.987 119.300 -0.132 0.000 2.396 120 C HA 0.742 5.202 4.460 0.000 0.000 0.321 120 C C 0.613 175.276 174.990 -0.546 0.000 1.233 120 C CA -0.899 57.882 59.018 -0.395 0.000 1.440 120 C CB 0.906 28.340 27.740 -0.511 0.000 2.110 120 C HN 0.990 nan 8.230 nan 0.000 0.473 121 G N 3.003 111.417 108.800 -0.644 0.000 2.404 121 G HA2 0.376 4.336 3.960 0.000 0.000 0.316 121 G HA3 0.376 4.336 3.960 0.000 0.000 0.316 121 G C -0.415 174.150 174.900 -0.559 0.000 1.074 121 G CA 0.024 44.476 45.100 -1.079 0.000 0.989 121 G HN 0.713 nan 8.290 nan 0.000 0.430 122 N N 1.335 119.733 118.700 -0.503 0.000 2.463 122 N HA 0.257 4.997 4.740 0.000 0.000 0.270 122 N C 0.649 176.082 175.510 -0.129 0.000 1.205 122 N CA -0.383 52.517 53.050 -0.249 0.000 0.974 122 N CB 0.500 38.860 38.487 -0.211 0.000 1.197 122 N HN 0.555 nan 8.380 nan 0.000 0.504 123 K N -0.678 119.703 120.400 -0.032 0.000 3.251 123 K HA -0.117 4.203 4.320 0.000 0.000 0.282 123 K C 0.680 177.298 176.600 0.031 0.000 1.201 123 K CA 0.711 57.006 56.287 0.014 0.000 0.827 123 K CB -2.392 30.112 32.500 0.007 0.000 1.286 123 K HN 0.415 nan 8.250 nan 0.000 0.503 124 V N -1.496 118.451 119.914 0.055 0.000 3.444 124 V HA -0.164 3.956 4.120 0.000 0.000 0.271 124 V C 1.995 178.183 176.094 0.157 0.000 1.188 124 V CA 1.714 64.078 62.300 0.108 0.000 1.168 124 V CB -0.356 31.553 31.823 0.144 0.000 0.810 124 V HN 0.399 nan 8.190 nan 0.000 0.500 125 D N 1.240 121.693 120.400 0.088 0.000 2.219 125 D HA -0.103 4.537 4.640 0.000 0.000 0.205 125 D C 0.918 177.250 176.300 0.052 0.000 0.970 125 D CA 0.508 54.537 54.000 0.048 0.000 0.851 125 D CB -0.146 40.677 40.800 0.040 0.000 0.943 125 D HN 0.549 nan 8.370 nan 0.000 0.488 126 I N 1.902 122.510 120.570 0.063 0.000 2.436 126 I HA -0.027 4.144 4.170 0.000 0.000 0.289 126 I C 1.873 178.036 176.117 0.077 0.000 1.083 126 I CA -0.285 61.047 61.300 0.055 0.000 1.372 126 I CB 1.310 39.337 38.000 0.044 0.000 1.408 126 I HN -0.143 nan 8.210 nan 0.000 0.516 127 K N 4.372 124.808 120.400 0.059 0.000 2.097 127 K HA -0.192 4.128 4.320 0.000 0.000 0.206 127 K C 0.599 177.245 176.600 0.076 0.000 1.049 127 K CA 1.342 57.669 56.287 0.067 0.000 0.933 127 K CB 0.053 32.569 32.500 0.027 0.000 0.717 127 K HN 0.583 nan 8.250 nan 0.000 0.442 128 D N 1.399 121.831 120.400 0.053 0.000 2.608 128 D HA -0.019 4.621 4.640 0.000 0.000 0.224 128 D C -0.607 175.719 176.300 0.043 0.000 1.123 128 D CA -0.024 54.003 54.000 0.044 0.000 1.030 128 D CB -0.212 40.607 40.800 0.031 0.000 1.093 128 D HN 0.103 nan 8.370 nan 0.000 0.497 129 R N 2.024 122.555 120.500 0.053 0.000 2.308 129 R HA 0.166 4.506 4.340 0.000 0.000 0.305 129 R C 0.728 177.029 176.300 0.002 0.000 1.053 129 R CA -0.466 55.648 56.100 0.022 0.000 0.957 129 R CB 0.707 31.012 30.300 0.008 0.000 1.022 129 R HN 0.031 nan 8.270 nan 0.000 0.461 130 K N 2.805 123.201 120.400 -0.006 0.000 2.244 130 K HA 0.112 4.432 4.320 0.000 0.000 0.200 130 K C 0.190 176.764 176.600 -0.045 0.000 1.052 130 K CA 0.551 56.833 56.287 -0.010 0.000 0.980 130 K CB 0.515 33.022 32.500 0.011 0.000 0.838 130 K HN 0.348 nan 8.250 nan 0.000 0.481 131 V N 4.199 124.073 119.914 -0.066 0.000 2.304 131 V HA 0.183 4.303 4.120 0.000 0.000 0.269 131 V C -0.058 175.918 176.094 -0.197 0.000 1.036 131 V CA -0.596 61.608 62.300 -0.160 0.000 0.840 131 V CB 0.595 32.298 31.823 -0.199 0.000 1.036 131 V HN 0.105 nan 8.190 nan 0.000 0.466 132 K N 2.727 123.011 120.400 -0.193 0.000 2.106 132 K HA 0.693 5.014 4.320 0.000 0.000 0.246 132 K C 1.460 177.926 176.600 -0.222 0.000 0.987 132 K CA -0.170 56.003 56.287 -0.190 0.000 0.904 132 K CB 1.283 33.717 32.500 -0.109 0.000 1.071 132 K HN 0.470 nan 8.250 nan 0.000 0.453 133 A N 1.737 124.444 122.820 -0.189 0.000 1.940 133 A HA -0.312 4.008 4.320 0.000 0.000 0.221 133 A C 2.095 179.575 177.584 -0.175 0.000 1.190 133 A CA 2.414 54.340 52.037 -0.185 0.000 0.647 133 A CB -0.759 18.185 19.000 -0.092 0.000 0.821 133 A HN 0.947 nan 8.150 nan 0.000 0.457 134 K N -0.256 120.069 120.400 -0.124 0.000 2.107 134 K HA -0.231 4.089 4.320 0.000 0.000 0.211 134 K C 1.824 178.352 176.600 -0.120 0.000 1.049 134 K CA 2.237 58.463 56.287 -0.101 0.000 0.927 134 K CB -0.363 32.095 32.500 -0.070 0.000 0.714 134 K HN 0.402 nan 8.250 nan 0.000 0.452 135 S N 0.346 115.946 115.700 -0.167 0.000 2.446 135 S HA 0.128 4.598 4.470 0.000 0.000 0.225 135 S C 1.080 175.574 174.600 -0.177 0.000 1.016 135 S CA 0.442 58.545 58.200 -0.162 0.000 0.943 135 S CB -0.157 62.908 63.200 -0.223 0.000 0.786 135 S HN 0.229 nan 8.310 nan 0.000 0.508 144 L N 3.221 124.399 121.223 -0.075 0.000 2.416 144 L HA 0.232 4.573 4.340 0.000 0.000 0.243 144 L C 0.530 177.196 176.870 -0.340 0.000 1.373 144 L CA 0.160 54.865 54.840 -0.225 0.000 1.227 144 L CB -0.342 41.572 42.059 -0.243 0.000 1.428 144 L HN 0.504 nan 8.230 nan 0.000 0.425 145 Q N 1.724 121.126 119.800 -0.664 0.000 2.332 145 Q HA 0.103 4.443 4.340 0.000 0.000 0.263 145 Q C -1.425 174.185 176.000 -0.650 0.000 0.979 145 Q CA 0.337 55.618 55.803 -0.871 0.000 0.885 145 Q CB 0.646 28.264 28.738 -1.867 0.000 1.218 145 Q HN 0.427 nan 8.270 nan 0.000 0.405 146 Y N 4.057 123.944 120.300 -0.689 0.000 2.360 146 Y HA 0.523 5.073 4.550 0.000 0.000 0.337 146 Y C -1.696 173.721 175.900 -0.804 0.000 1.039 146 Y CA -0.780 56.996 58.100 -0.539 0.000 1.109 146 Y CB 0.934 39.222 38.460 -0.287 0.000 1.201 146 Y HN 0.697 nan 8.280 nan 0.000 0.458 147 Y N 3.151 122.664 120.300 -1.312 0.000 2.442 147 Y HA 0.270 4.820 4.550 0.000 0.000 0.344 147 Y C -0.523 174.625 175.900 -1.252 0.000 0.976 147 Y CA -1.373 56.104 58.100 -1.039 0.000 1.040 147 Y CB 1.398 39.499 38.460 -0.598 0.000 1.228 147 Y HN 0.540 nan 8.280 nan 0.000 0.451 148 D N 3.827 123.942 120.400 -0.474 0.000 2.390 148 D HA 0.350 4.991 4.640 0.000 0.000 0.249 148 D C -0.269 175.982 176.300 -0.083 0.000 1.144 148 D CA 0.478 54.397 54.000 -0.134 0.000 0.880 148 D CB 0.757 41.667 40.800 0.183 0.000 1.182 148 D HN 0.563 nan 8.370 nan 0.000 0.451 149 I N -1.930 118.597 120.570 -0.072 0.000 3.042 149 I HA 0.614 4.784 4.170 0.000 0.000 0.310 149 I C -0.730 175.488 176.117 0.168 0.000 1.117 149 I CA -0.901 60.409 61.300 0.017 0.000 1.003 149 I CB 2.467 40.387 38.000 -0.132 0.000 1.228 149 I HN 0.137 nan 8.210 nan 0.000 0.443 150 S N 2.232 118.101 115.700 0.282 0.000 2.746 150 S HA 0.665 5.135 4.470 0.000 0.000 0.273 150 S C 0.543 175.297 174.600 0.257 0.000 1.172 150 S CA 0.038 58.377 58.200 0.231 0.000 1.116 150 S CB 1.308 64.649 63.200 0.234 0.000 1.057 150 S HN 1.010 nan 8.310 nan 0.000 0.483 151 A N 5.244 128.210 122.820 0.244 0.000 1.908 151 A HA -0.047 4.273 4.320 0.000 0.000 0.218 151 A C 1.983 179.695 177.584 0.213 0.000 1.181 151 A CA 1.340 53.581 52.037 0.341 0.000 0.627 151 A CB -0.391 18.817 19.000 0.346 0.000 0.818 151 A HN 0.798 nan 8.150 nan 0.000 0.445 152 K N 0.130 120.619 120.400 0.149 0.000 2.365 152 K HA -0.043 4.277 4.320 0.000 0.000 0.199 152 K C 1.613 178.265 176.600 0.086 0.000 1.045 152 K CA 1.198 57.543 56.287 0.097 0.000 0.962 152 K CB -0.041 32.504 32.500 0.075 0.000 0.759 152 K HN 0.664 nan 8.250 nan 0.000 0.469 153 S N -0.009 115.763 115.700 0.121 0.000 2.539 153 S HA 0.079 4.550 4.470 0.000 0.000 0.221 153 S C 0.316 175.004 174.600 0.147 0.000 0.987 153 S CA -0.407 57.862 58.200 0.115 0.000 0.929 153 S CB 0.060 63.328 63.200 0.114 0.000 0.832 153 S HN 0.179 nan 8.310 nan 0.000 0.492 154 N N 0.165 118.965 118.700 0.168 0.000 2.753 154 N HA -0.220 4.520 4.740 0.000 0.000 0.251 154 N C -0.419 175.265 175.510 0.291 0.000 1.097 154 N CA 1.025 54.193 53.050 0.196 0.000 0.786 154 N CB -2.056 36.471 38.487 0.066 0.000 1.137 154 N HN 0.738 nan 8.380 nan 0.000 0.566 155 Y N 2.385 122.784 120.300 0.166 0.000 2.569 155 Y HA 0.124 4.674 4.550 0.000 0.000 0.332 155 Y C 1.071 177.066 175.900 0.159 0.000 1.120 155 Y CA 0.139 58.323 58.100 0.140 0.000 1.416 155 Y CB 0.100 38.623 38.460 0.105 0.000 1.210 155 Y HN 0.129 nan 8.280 nan 0.000 0.528 156 N N 3.839 122.274 118.700 -0.442 0.000 2.753 156 N HA -0.341 4.399 4.740 0.000 0.000 0.251 156 N C 0.739 176.194 175.510 -0.092 0.000 1.097 156 N CA 1.337 54.131 53.050 -0.426 0.000 0.786 156 N CB -1.917 36.146 38.487 -0.706 0.000 1.137 156 N HN 0.815 nan 8.380 nan 0.000 0.566 157 F N 1.913 121.893 119.950 0.049 0.000 2.087 157 F HA -0.271 4.256 4.527 -0.000 0.000 0.299 157 F C 1.998 177.993 175.800 0.324 0.000 1.100 157 F CA 2.457 60.612 58.000 0.257 0.000 1.226 157 F CB -0.018 39.106 39.000 0.208 0.000 0.983 157 F HN 0.137 nan 8.300 nan 0.000 0.479 158 E N 0.489 120.822 120.200 0.222 0.000 2.150 158 E HA -0.170 4.180 4.350 0.000 0.000 0.193 158 E C 1.936 178.537 176.600 0.001 0.000 0.985 158 E CA 1.220 57.771 56.400 0.252 0.000 0.814 158 E CB -0.511 29.408 29.700 0.365 0.000 0.752 158 E HN 0.365 nan 8.360 nan 0.000 0.466 159 K N 0.452 120.677 120.400 -0.293 0.000 2.026 159 K HA -0.063 4.257 4.320 0.000 0.000 0.208 159 K C -0.678 175.547 176.600 -0.624 0.000 1.048 159 K CA 1.319 57.206 56.287 -0.666 0.000 0.929 159 K CB -1.675 29.991 32.500 -1.391 0.000 0.713 159 K HN 0.240 nan 8.250 nan 0.000 0.439 160 P HA -0.130 nan 4.420 nan 0.000 0.215 160 P C 1.424 178.481 177.300 -0.405 0.000 1.153 160 P CA 1.370 64.211 63.100 -0.432 0.000 0.853 160 P CB -0.207 31.099 31.700 -0.656 0.000 0.788 161 F N -1.370 118.366 119.950 -0.355 0.000 2.206 161 F HA -0.065 4.462 4.527 0.000 0.000 0.298 161 F C 2.275 177.971 175.800 -0.173 0.000 1.090 161 F CA 0.450 58.146 58.000 -0.506 0.000 1.323 161 F CB -1.217 37.216 39.000 -0.944 0.000 1.028 161 F HN -0.158 nan 8.300 nan 0.000 0.492 162 L N -0.714 120.476 121.223 -0.054 0.000 2.056 162 L HA -0.157 4.183 4.340 0.000 0.000 0.207 162 L C 2.102 178.894 176.870 -0.130 0.000 1.078 162 L CA 1.625 56.244 54.840 -0.368 0.000 0.749 162 L CB -0.975 40.705 42.059 -0.632 0.000 0.901 162 L HN 0.322 nan 8.230 nan 0.000 0.433 163 W N -0.121 121.075 121.300 -0.173 0.000 2.379 163 W HA -0.182 4.478 4.660 0.000 0.000 0.307 163 W C 2.215 178.699 176.519 -0.059 0.000 1.200 163 W CA 1.879 59.183 57.345 -0.067 0.000 1.297 163 W CB -0.163 29.335 29.460 0.063 0.000 1.140 163 W HN 0.099 nan 8.180 nan 0.000 0.507 164 L N 0.438 121.749 121.223 0.147 0.000 2.083 164 L HA -0.208 4.133 4.340 0.000 0.000 0.209 164 L C 2.687 179.547 176.870 -0.018 0.000 1.083 164 L CA 1.355 56.202 54.840 0.012 0.000 0.752 164 L CB -1.293 40.764 42.059 -0.003 0.000 0.899 164 L HN 0.122 nan 8.230 nan 0.000 0.433 165 A N 0.240 123.137 122.820 0.129 0.000 1.873 165 A HA -0.198 4.123 4.320 0.000 0.000 0.215 165 A C 2.364 179.885 177.584 -0.106 0.000 1.186 165 A CA 1.413 53.516 52.037 0.110 0.000 0.616 165 A CB -0.444 18.703 19.000 0.245 0.000 0.823 165 A HN 0.305 nan 8.150 nan 0.000 0.442 166 R N -0.750 119.629 120.500 -0.200 0.000 2.091 166 R HA -0.144 4.196 4.340 0.000 0.000 0.238 166 R C 2.256 178.353 176.300 -0.339 0.000 1.136 166 R CA 1.727 57.672 56.100 -0.259 0.000 0.959 166 R CB -0.219 29.902 30.300 -0.298 0.000 0.856 166 R HN 0.376 nan 8.270 nan 0.000 0.437 167 K N 0.795 120.876 120.400 -0.531 0.000 2.062 167 K HA -0.024 4.296 4.320 0.000 0.000 0.205 167 K C 1.888 178.301 176.600 -0.311 0.000 1.051 167 K CA 1.086 57.055 56.287 -0.530 0.000 0.941 167 K CB -0.106 31.874 32.500 -0.866 0.000 0.719 167 K HN 0.055 nan 8.250 nan 0.000 0.440 168 L N 0.229 121.275 121.223 -0.295 0.000 2.056 168 L HA -0.121 4.219 4.340 0.000 0.000 0.207 168 L C 1.856 178.628 176.870 -0.164 0.000 1.078 168 L CA 0.615 55.283 54.840 -0.285 0.000 0.749 168 L CB -0.340 41.360 42.059 -0.599 0.000 0.901 168 L HN 0.154 nan 8.230 nan 0.000 0.433 169 I N -0.320 120.172 120.570 -0.130 0.000 2.617 169 I HA 0.007 4.177 4.170 0.000 0.000 0.256 169 I C 1.745 177.832 176.117 -0.050 0.000 1.167 169 I CA 1.219 62.494 61.300 -0.042 0.000 1.469 169 I CB -1.544 36.449 38.000 -0.012 0.000 1.098 169 I HN 0.450 nan 8.210 nan 0.000 0.436 170 G N 1.578 110.322 108.800 -0.094 0.000 2.132 170 G HA2 -0.231 3.729 3.960 0.000 0.000 0.228 170 G HA3 -0.231 3.729 3.960 0.000 0.000 0.228 170 G C -0.027 174.831 174.900 -0.071 0.000 1.000 170 G CA 0.334 45.385 45.100 -0.083 0.000 0.693 170 G HN 0.406 nan 8.290 nan 0.000 0.515 171 D N 0.141 120.493 120.400 -0.080 0.000 2.461 171 D HA 0.483 5.123 4.640 0.000 0.000 0.240 171 D C -0.502 175.746 176.300 -0.086 0.000 1.094 171 D CA -2.101 51.863 54.000 -0.061 0.000 0.868 171 D CB 1.584 42.362 40.800 -0.036 0.000 1.062 171 D HN 0.092 nan 8.370 nan 0.000 0.530 172 P HA -0.048 nan 4.420 nan 0.000 0.225 172 P C 0.283 177.545 177.300 -0.063 0.000 1.148 172 P CA 0.607 63.658 63.100 -0.082 0.000 0.779 172 P CB 0.509 32.176 31.700 -0.054 0.000 0.780 173 N N -0.594 118.077 118.700 -0.048 0.000 2.214 173 N HA 0.084 4.825 4.740 0.000 0.000 0.214 173 N C 0.443 175.929 175.510 -0.039 0.000 1.132 173 N CA -0.385 52.643 53.050 -0.036 0.000 0.856 173 N CB 0.349 38.825 38.487 -0.017 0.000 1.020 173 N HN 0.144 nan 8.380 nan 0.000 0.509 174 L N 2.049 123.238 121.223 -0.056 0.000 2.525 174 L HA -0.047 4.293 4.340 0.000 0.000 0.278 174 L C 0.222 177.032 176.870 -0.100 0.000 1.218 174 L CA 0.973 55.781 54.840 -0.053 0.000 0.878 174 L CB 0.402 42.423 42.059 -0.064 0.000 1.127 174 L HN -0.012 nan 8.230 nan 0.000 0.492 175 E N 4.161 124.331 120.200 -0.051 0.000 2.317 175 E HA 0.298 4.648 4.350 0.000 0.000 0.270 175 E C -1.206 175.443 176.600 0.082 0.000 0.885 175 E CA -0.478 55.881 56.400 -0.067 0.000 0.760 175 E CB 1.456 31.163 29.700 0.011 0.000 1.227 175 E HN 0.373 nan 8.360 nan 0.000 0.434 176 F N 1.494 121.500 119.950 0.094 0.000 2.445 176 F HA 0.028 4.555 4.527 0.000 0.000 0.359 176 F C 1.886 177.763 175.800 0.128 0.000 1.101 176 F CA -0.706 57.380 58.000 0.143 0.000 1.177 176 F CB 0.787 39.899 39.000 0.186 0.000 1.110 176 F HN 0.267 nan 8.300 nan 0.000 0.522 177 V N 1.174 121.288 119.914 0.335 0.000 3.306 177 V HA 0.422 4.542 4.120 0.000 0.000 0.264 177 V C 0.604 176.795 176.094 0.162 0.000 1.149 177 V CA 0.649 63.069 62.300 0.201 0.000 1.143 177 V CB -0.625 31.288 31.823 0.151 0.000 0.767 177 V HN 0.668 nan 8.190 nan 0.000 0.476 178 A N 0.179 123.117 122.820 0.196 0.000 2.540 178 A HA 0.700 5.020 4.320 0.000 0.000 0.297 178 A C -0.901 176.783 177.584 0.166 0.000 1.056 178 A CA -0.529 51.581 52.037 0.121 0.000 0.700 178 A CB 1.609 20.621 19.000 0.020 0.000 1.280 178 A HN 0.251 nan 8.150 nan 0.000 0.398 179 M N 3.659 123.333 119.600 0.125 0.000 2.249 179 M HA 0.419 4.899 4.480 0.000 0.000 0.351 179 M C -1.886 174.431 176.300 0.028 0.000 1.180 179 M CA -1.676 53.700 55.300 0.126 0.000 1.127 179 M CB 1.041 33.718 32.600 0.127 0.000 1.546 179 M HN 0.620 nan 8.290 nan 0.000 0.461 180 P HA 0.155 nan 4.420 nan 0.000 0.270 180 P C -1.305 175.830 177.300 -0.274 0.000 1.223 180 P CA -0.387 62.568 63.100 -0.242 0.000 0.785 180 P CB 0.229 31.589 31.700 -0.566 0.000 0.923 181 A N 2.729 125.363 122.820 -0.309 0.000 2.522 181 A HA 0.287 4.607 4.320 0.000 0.000 0.256 181 A C 0.258 177.638 177.584 -0.339 0.000 1.086 181 A CA 0.034 51.914 52.037 -0.260 0.000 0.763 181 A CB -0.814 18.053 19.000 -0.222 0.000 1.024 181 A HN 0.489 nan 8.150 nan 0.000 0.502 182 L N 2.069 123.131 121.223 -0.268 0.000 2.334 182 L HA 0.610 4.950 4.340 0.000 0.000 0.273 182 L C 0.869 177.609 176.870 -0.217 0.000 1.013 182 L CA -0.918 53.731 54.840 -0.319 0.000 0.816 182 L CB 1.759 43.617 42.059 -0.334 0.000 1.278 182 L HN 0.801 nan 8.230 nan 0.000 0.431 183 A N 3.103 125.797 122.820 -0.209 0.000 2.567 183 A HA 0.253 4.573 4.320 0.000 0.000 0.240 183 A C -2.251 175.275 177.584 -0.097 0.000 1.053 183 A CA -0.624 51.336 52.037 -0.127 0.000 0.755 183 A CB -0.857 18.081 19.000 -0.104 0.000 0.978 183 A HN 0.414 nan 8.150 nan 0.000 0.507 184 P HA 0.124 nan 4.420 nan 0.000 0.264 184 P C -2.341 174.941 177.300 -0.029 0.000 1.183 184 P CA -0.335 62.737 63.100 -0.046 0.000 0.763 184 P CB -0.186 31.492 31.700 -0.037 0.000 0.807 185 P HA 0.016 nan 4.420 nan 0.000 0.265 185 P C 0.136 177.441 177.300 0.008 0.000 1.193 185 P CA 0.557 63.661 63.100 0.006 0.000 0.765 185 P CB 0.448 32.161 31.700 0.021 0.000 0.823 186 E N 0.293 120.503 120.200 0.017 0.000 2.481 186 E HA 0.223 4.573 4.350 0.000 0.000 0.198 186 E C -0.138 176.474 176.600 0.020 0.000 1.027 186 E CA 0.001 56.410 56.400 0.016 0.000 0.900 186 E CB 0.572 30.284 29.700 0.019 0.000 0.993 186 E HN 0.106 nan 8.360 nan 0.000 0.482 187 V N 0.907 120.836 119.914 0.025 0.000 3.048 187 V HA 0.181 4.301 4.120 0.000 0.000 0.303 187 V C -0.958 175.150 176.094 0.023 0.000 1.214 187 V CA -1.128 61.186 62.300 0.025 0.000 0.984 187 V CB 2.380 34.224 31.823 0.034 0.000 1.054 187 V HN 0.011 nan 8.190 nan 0.000 0.430 188 V N 2.641 122.562 119.914 0.011 0.000 2.644 188 V HA 0.763 4.883 4.120 0.000 0.000 0.295 188 V C -0.205 175.881 176.094 -0.013 0.000 1.053 188 V CA -0.554 61.748 62.300 0.002 0.000 0.987 188 V CB 1.433 33.251 31.823 -0.008 0.000 1.006 188 V HN 0.884 nan 8.190 nan 0.000 0.472 189 M N 4.060 123.644 119.600 -0.027 0.000 2.066 189 M HA 0.444 4.924 4.480 0.000 0.000 0.340 189 M C -0.456 175.768 176.300 -0.125 0.000 1.053 189 M CA -0.420 54.817 55.300 -0.105 0.000 0.983 189 M CB 0.547 33.049 32.600 -0.163 0.000 1.520 189 M HN 0.948 nan 8.290 nan 0.000 0.428 190 D N 6.686 127.004 120.400 -0.138 0.000 2.412 190 D HA 0.107 4.747 4.640 0.000 0.000 0.257 190 D C -1.876 174.326 176.300 -0.164 0.000 1.217 190 D CA -1.449 52.474 54.000 -0.128 0.000 0.897 190 D CB 1.339 42.062 40.800 -0.128 0.000 1.132 190 D HN 0.404 nan 8.370 nan 0.000 0.493 191 P HA -0.039 nan 4.420 nan 0.000 0.219 191 P C 0.890 178.136 177.300 -0.091 0.000 1.150 191 P CA 0.988 64.039 63.100 -0.083 0.000 0.814 191 P CB 0.194 31.878 31.700 -0.026 0.000 0.787 192 A N -0.387 122.374 122.820 -0.098 0.000 1.930 192 A HA -0.126 4.194 4.320 0.000 0.000 0.217 192 A C 2.192 179.674 177.584 -0.171 0.000 1.175 192 A CA 1.042 53.016 52.037 -0.104 0.000 0.627 192 A CB -1.548 17.400 19.000 -0.087 0.000 0.815 192 A HN 0.126 nan 8.150 nan 0.000 0.443 193 L N -0.753 120.321 121.223 -0.249 0.000 2.056 193 L HA -0.170 4.171 4.340 0.000 0.000 0.207 193 L C 2.971 179.518 176.870 -0.539 0.000 1.078 193 L CA 1.457 56.026 54.840 -0.450 0.000 0.749 193 L CB -0.611 41.159 42.059 -0.481 0.000 0.901 193 L HN 0.458 nan 8.230 nan 0.000 0.433 194 A N -0.265 122.342 122.820 -0.355 0.000 1.940 194 A HA -0.203 4.117 4.320 0.000 0.000 0.219 194 A C 2.395 179.980 177.584 0.002 0.000 1.176 194 A CA 1.763 53.679 52.037 -0.201 0.000 0.631 194 A CB -0.601 18.249 19.000 -0.250 0.000 0.814 194 A HN 0.522 nan 8.150 nan 0.000 0.446 195 A N -0.776 122.027 122.820 -0.028 0.000 1.929 195 A HA -0.141 4.179 4.320 0.000 0.000 0.216 195 A C 2.181 179.797 177.584 0.054 0.000 1.176 195 A CA 1.634 53.693 52.037 0.036 0.000 0.628 195 A CB -0.525 18.480 19.000 0.009 0.000 0.816 195 A HN 0.697 nan 8.150 nan 0.000 0.444 196 Q N -1.036 118.743 119.800 -0.035 0.000 2.030 196 Q HA -0.219 4.121 4.340 0.000 0.000 0.204 196 Q C 1.868 177.982 176.000 0.189 0.000 0.986 196 Q CA 2.014 57.820 55.803 0.005 0.000 0.843 196 Q CB -0.401 28.262 28.738 -0.126 0.000 0.904 196 Q HN 0.802 nan 8.270 nan 0.000 0.420 197 Y N 0.301 120.650 120.300 0.081 0.000 2.224 197 Y HA -0.170 4.380 4.550 0.000 0.000 0.289 197 Y C 2.427 178.401 175.900 0.124 0.000 1.146 197 Y CA 0.427 58.585 58.100 0.097 0.000 1.182 197 Y CB 0.226 38.740 38.460 0.091 0.000 0.983 197 Y HN 0.254 nan 8.280 nan 0.000 0.524 198 E N -0.624 119.756 120.200 0.300 0.000 2.152 198 E HA -0.213 4.138 4.350 0.000 0.000 0.192 198 E C 1.886 178.592 176.600 0.177 0.000 0.983 198 E CA 0.840 57.373 56.400 0.221 0.000 0.818 198 E CB -0.476 29.343 29.700 0.199 0.000 0.758 198 E HN 0.625 nan 8.360 nan 0.000 0.467 199 H N 1.405 120.537 119.070 0.105 0.000 2.389 199 H HA -0.088 4.468 4.556 0.000 0.000 0.299 199 H C 0.987 176.357 175.328 0.069 0.000 1.081 199 H CA 1.314 57.406 56.048 0.072 0.000 1.345 199 H CB 0.445 30.240 29.762 0.055 0.000 1.393 199 H HN 0.011 nan 8.280 nan 0.000 0.520 200 D N 0.915 121.385 120.400 0.116 0.000 2.117 200 D HA -0.127 4.513 4.640 0.000 0.000 0.197 200 D C 2.646 178.926 176.300 -0.035 0.000 0.987 200 D CA 0.614 54.640 54.000 0.044 0.000 0.829 200 D CB -0.346 40.533 40.800 0.133 0.000 0.961 200 D HN 0.358 nan 8.370 nan 0.000 0.460 201 L N 0.568 121.799 121.223 0.013 0.000 2.017 201 L HA -0.179 4.162 4.340 0.000 0.000 0.208 201 L C 2.472 179.315 176.870 -0.045 0.000 1.073 201 L CA 1.265 56.102 54.840 -0.003 0.000 0.745 201 L CB -0.302 41.795 42.059 0.064 0.000 0.894 201 L HN 0.024 nan 8.230 nan 0.000 0.432 202 E N -0.337 119.827 120.200 -0.059 0.000 2.160 202 E HA -0.190 4.160 4.350 0.000 0.000 0.195 202 E C 1.773 178.289 176.600 -0.141 0.000 0.991 202 E CA 1.031 57.379 56.400 -0.087 0.000 0.810 202 E CB 0.208 29.864 29.700 -0.074 0.000 0.742 202 E HN 0.274 nan 8.360 nan 0.000 0.466 203 V N 0.228 120.011 119.914 -0.218 0.000 3.649 203 V HA 0.129 4.249 4.120 0.000 0.000 0.275 203 V C 1.446 177.475 176.094 -0.109 0.000 1.281 203 V CA 0.759 62.943 62.300 -0.193 0.000 1.143 203 V CB 0.256 31.903 31.823 -0.293 0.000 0.892 203 V HN 0.375 nan 8.190 nan 0.000 0.441 204 A N -0.352 122.412 122.820 -0.093 0.000 1.896 204 A HA 0.097 4.417 4.320 0.000 0.000 0.213 204 A C 1.336 178.879 177.584 -0.068 0.000 1.306 204 A CA 0.300 52.291 52.037 -0.077 0.000 0.626 204 A CB -0.284 18.663 19.000 -0.087 0.000 0.994 204 A HN 0.500 nan 8.150 nan 0.000 0.475 205 Q N 0.000 119.760 119.800 -0.066 0.000 2.315 205 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 205 Q CA 0.000 55.770 55.803 -0.054 0.000 1.022 205 Q CB 0.000 28.709 28.738 -0.048 0.000 1.108 205 Q HN 0.000 nan 8.270 nan 0.000 0.481