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 2ok8_1_D DATA FIRST_RESID 5 DATA SEQUENCE NFINLYTVKN PLKCKIVDKI NLVRPNSPNE VYHLEINHNG LFKYLEGHTC DATA SEQUENCE GIIPYYNEXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXRCARLYS DATA SEQUENCE ISSSNNMENL SVAIKIHKYX XXXXXXXXXN YGYCSGFIKN LKINDDIYLT DATA SEQUENCE GAHGYFNLPN DAIQKNTNFI FIATGTGISP YISFLKKLFA YDXXXLYNRN DATA SEQUENCE SNYTGYITIY YGVYNEDSIL YLNELEYFQK MYPNNINIHY VFSYKQNSDA DATA SEQUENCE TSFYVQDEIY KRKTEFLNLF NNYKCELYIC GHKSIRYKVM DILKXXXQFD DATA SEQUENCE EKKKKRVHVE VY 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 5 N HA 0.000 nan 4.740 nan 0.000 0.220 5 N C 0.000 175.473 175.510 -0.062 0.000 1.280 5 N CA 0.000 52.961 53.050 -0.149 0.000 0.885 5 N CB 0.000 38.364 38.487 -0.205 0.000 1.341 6 F N 0.894 120.803 119.950 -0.068 0.000 2.325 6 F HA 0.325 4.852 4.527 0.000 0.000 0.299 6 F C 1.203 176.847 175.800 -0.259 0.000 1.090 6 F CA 0.092 58.010 58.000 -0.137 0.000 1.392 6 F CB 0.160 39.132 39.000 -0.046 0.000 1.053 6 F HN 0.095 nan 8.300 nan 0.000 0.521 7 I N 1.690 122.227 120.570 -0.055 0.000 2.598 7 I HA -0.124 4.046 4.170 0.000 0.000 0.284 7 I C 0.134 176.162 176.117 -0.148 0.000 1.140 7 I CA 0.649 61.840 61.300 -0.181 0.000 1.420 7 I CB -0.004 37.927 38.000 -0.116 0.000 1.387 7 I HN 0.337 nan 8.210 nan 0.000 0.553 8 N N 3.996 122.562 118.700 -0.223 0.000 2.754 8 N HA -0.212 4.528 4.740 0.000 0.000 0.248 8 N C 0.799 176.212 175.510 -0.161 0.000 1.093 8 N CA 0.053 53.019 53.050 -0.141 0.000 0.699 8 N CB -0.925 37.545 38.487 -0.029 0.000 1.016 8 N HN 0.579 nan 8.380 nan 0.000 0.552 9 L N -1.029 120.045 121.223 -0.248 0.000 2.201 9 L HA -0.084 4.256 4.340 0.000 0.000 0.212 9 L C -0.123 176.346 176.870 -0.668 0.000 1.105 9 L CA 1.410 55.993 54.840 -0.429 0.000 0.775 9 L CB 0.016 41.783 42.059 -0.487 0.000 0.913 9 L HN 0.290 nan 8.230 nan 0.000 0.440 10 Y N -1.391 118.842 120.300 -0.112 0.000 2.421 10 Y HA 0.330 4.880 4.550 0.000 0.000 0.339 10 Y C 0.411 176.320 175.900 0.015 0.000 0.996 10 Y CA -1.117 56.966 58.100 -0.028 0.000 1.046 10 Y CB 1.655 40.122 38.460 0.012 0.000 1.226 10 Y HN -0.180 nan 8.280 nan 0.000 0.445 11 T N -2.760 111.897 114.554 0.171 0.000 2.841 11 T HA 0.380 4.730 4.350 0.000 0.000 0.276 11 T C 1.031 175.808 174.700 0.128 0.000 1.003 11 T CA -0.272 61.922 62.100 0.155 0.000 0.995 11 T CB 0.851 69.784 68.868 0.109 0.000 1.260 11 T HN 0.499 nan 8.240 nan 0.000 0.581 12 V N -0.884 119.093 119.914 0.105 0.000 2.594 12 V HA -0.043 4.077 4.120 0.000 0.000 0.253 12 V C 2.321 178.479 176.094 0.106 0.000 1.069 12 V CA 1.427 63.776 62.300 0.082 0.000 1.082 12 V CB -1.374 30.505 31.823 0.093 0.000 0.680 12 V HN 0.722 nan 8.190 nan 0.000 0.469 13 K N 2.344 122.805 120.400 0.101 0.000 2.148 13 K HA -0.009 4.311 4.320 0.000 0.000 0.204 13 K C 0.896 177.564 176.600 0.113 0.000 1.050 13 K CA 1.306 57.655 56.287 0.103 0.000 0.942 13 K CB -0.272 32.274 32.500 0.076 0.000 0.724 13 K HN 0.889 nan 8.250 nan 0.000 0.446 14 N N -0.503 118.264 118.700 0.113 0.000 2.752 14 N HA 0.175 4.915 4.740 0.000 0.000 0.260 14 N C -3.103 172.525 175.510 0.197 0.000 1.562 14 N CA -1.464 51.673 53.050 0.145 0.000 0.788 14 N CB 0.767 39.332 38.487 0.130 0.000 1.192 14 N HN -0.128 nan 8.380 nan 0.000 0.503 15 P HA 0.089 nan 4.420 nan 0.000 0.272 15 P C -0.231 177.108 177.300 0.065 0.000 1.230 15 P CA -0.587 62.534 63.100 0.034 0.000 0.788 15 P CB 1.226 32.774 31.700 -0.253 0.000 0.949 16 L N 1.817 122.957 121.223 -0.139 0.000 2.272 16 L HA 0.376 4.716 4.340 0.000 0.000 0.289 16 L C 0.292 176.981 176.870 -0.302 0.000 1.032 16 L CA -0.521 54.111 54.840 -0.346 0.000 0.810 16 L CB 0.283 41.803 42.059 -0.899 0.000 1.205 16 L HN 0.246 nan 8.230 nan 0.000 0.422 17 K N 4.832 125.029 120.400 -0.338 0.000 2.339 17 K HA 0.412 4.732 4.320 0.000 0.000 0.286 17 K C -1.166 175.207 176.600 -0.379 0.000 1.050 17 K CA -0.301 55.606 56.287 -0.634 0.000 0.956 17 K CB 0.309 32.452 32.500 -0.593 0.000 0.990 17 K HN 0.795 nan 8.250 nan 0.000 0.475 18 C N 2.939 122.013 119.300 -0.377 0.000 3.108 18 C HA 0.559 5.019 4.460 0.000 0.000 0.321 18 C C -0.885 173.993 174.990 -0.188 0.000 1.357 18 C CA -0.982 57.905 59.018 -0.217 0.000 1.562 18 C CB 1.897 29.524 27.740 -0.188 0.000 2.003 18 C HN 0.779 nan 8.230 nan 0.000 0.460 19 K N 0.918 121.239 120.400 -0.131 0.000 2.371 19 K HA 0.546 4.866 4.320 0.000 0.000 0.251 19 K C -1.169 175.364 176.600 -0.111 0.000 0.934 19 K CA -0.557 55.661 56.287 -0.114 0.000 0.798 19 K CB 1.457 33.902 32.500 -0.091 0.000 1.204 19 K HN 0.397 nan 8.250 nan 0.000 0.427 20 I N 3.805 124.303 120.570 -0.120 0.000 2.421 20 I HA -0.040 4.130 4.170 0.000 0.000 0.291 20 I C 1.316 177.374 176.117 -0.099 0.000 1.089 20 I CA 0.398 61.620 61.300 -0.130 0.000 1.354 20 I CB 0.567 38.467 38.000 -0.167 0.000 1.413 20 I HN 0.509 nan 8.210 nan 0.000 0.513 21 V N 5.145 125.011 119.914 -0.081 0.000 2.446 21 V HA 0.023 4.143 4.120 0.000 0.000 0.244 21 V C 0.640 176.708 176.094 -0.043 0.000 1.039 21 V CA 1.387 63.656 62.300 -0.052 0.000 1.045 21 V CB -0.175 31.629 31.823 -0.032 0.000 0.681 21 V HN 0.714 nan 8.190 nan 0.000 0.459 22 D N -0.773 119.600 120.400 -0.046 0.000 2.859 22 D HA 0.363 5.003 4.640 0.000 0.000 0.223 22 D C -1.036 175.236 176.300 -0.046 0.000 1.218 22 D CA -0.456 53.533 54.000 -0.020 0.000 0.850 22 D CB 2.316 43.145 40.800 0.050 0.000 1.656 22 D HN 0.091 nan 8.370 nan 0.000 0.484 23 K N 3.676 124.044 120.400 -0.054 0.000 2.616 23 K HA 0.504 4.824 4.320 0.000 0.000 0.241 23 K C -1.247 175.360 176.600 0.012 0.000 0.961 23 K CA -0.478 55.756 56.287 -0.088 0.000 0.942 23 K CB 0.475 32.825 32.500 -0.249 0.000 1.153 23 K HN 0.365 nan 8.250 nan 0.000 0.452 24 I N 2.697 123.357 120.570 0.149 0.000 2.406 24 I HA 0.217 4.387 4.170 0.000 0.000 0.290 24 I C -0.142 176.129 176.117 0.256 0.000 0.999 24 I CA -1.176 60.230 61.300 0.176 0.000 1.124 24 I CB 1.671 39.746 38.000 0.125 0.000 1.289 24 I HN 0.529 nan 8.210 nan 0.000 0.441 25 N N 5.477 124.309 118.700 0.221 0.000 2.411 25 N HA 0.045 4.785 4.740 0.000 0.000 0.265 25 N C 0.458 175.931 175.510 -0.061 0.000 1.266 25 N CA 0.465 53.525 53.050 0.017 0.000 0.889 25 N CB 0.708 39.191 38.487 -0.006 0.000 1.069 25 N HN 0.638 nan 8.380 nan 0.000 0.476 26 L N 2.859 123.998 121.223 -0.140 0.000 2.592 26 L HA 0.133 4.473 4.340 0.000 0.000 0.227 26 L C 0.089 176.869 176.870 -0.150 0.000 1.127 26 L CA -0.068 54.670 54.840 -0.169 0.000 0.884 26 L CB 0.005 41.916 42.059 -0.246 0.000 1.065 26 L HN 0.451 nan 8.230 nan 0.000 0.457 27 V N -2.992 116.835 119.914 -0.144 0.000 2.881 27 V HA 0.563 4.683 4.120 0.000 0.000 0.316 27 V C -0.266 175.770 176.094 -0.097 0.000 1.070 27 V CA -1.165 61.062 62.300 -0.121 0.000 0.976 27 V CB 1.943 33.683 31.823 -0.137 0.000 1.038 27 V HN 0.017 nan 8.190 nan 0.000 0.446 28 R N 2.397 122.845 120.500 -0.086 0.000 2.536 28 R HA 0.560 4.900 4.340 0.000 0.000 0.279 28 R C -1.844 174.414 176.300 -0.071 0.000 1.001 28 R CA -2.072 53.986 56.100 -0.071 0.000 1.027 28 R CB 0.793 31.054 30.300 -0.066 0.000 1.096 28 R HN 0.486 nan 8.270 nan 0.000 0.502 29 P HA -0.287 nan 4.420 nan 0.000 0.226 29 P C -0.361 176.908 177.300 -0.052 0.000 1.154 29 P CA 1.768 64.838 63.100 -0.049 0.000 0.901 29 P CB 0.045 31.724 31.700 -0.036 0.000 0.788 30 N N -1.759 116.910 118.700 -0.052 0.000 2.383 30 N HA 0.042 4.782 4.740 0.000 0.000 0.192 30 N C 0.188 175.668 175.510 -0.051 0.000 1.141 30 N CA -0.186 52.841 53.050 -0.039 0.000 0.851 30 N CB -0.008 38.465 38.487 -0.024 0.000 0.976 30 N HN 0.042 nan 8.380 nan 0.000 0.465 31 S N 1.467 117.114 115.700 -0.088 0.000 2.523 31 S HA 0.179 4.649 4.470 0.000 0.000 0.275 31 S C -1.309 173.179 174.600 -0.186 0.000 1.281 31 S CA -1.601 56.519 58.200 -0.134 0.000 1.050 31 S CB 0.784 63.903 63.200 -0.136 0.000 0.937 31 S HN 0.134 nan 8.310 nan 0.000 0.492 32 P HA 0.081 nan 4.420 nan 0.000 0.236 32 P C -0.346 176.794 177.300 -0.266 0.000 1.177 32 P CA 0.347 63.241 63.100 -0.342 0.000 0.773 32 P CB 0.059 31.373 31.700 -0.644 0.000 0.878 33 N N 0.537 119.089 118.700 -0.247 0.000 2.458 33 N HA 0.241 4.981 4.740 0.000 0.000 0.271 33 N C -0.321 175.082 175.510 -0.177 0.000 1.210 33 N CA -0.300 52.634 53.050 -0.194 0.000 0.978 33 N CB 0.830 39.212 38.487 -0.175 0.000 1.206 33 N HN -0.004 nan 8.380 nan 0.000 0.536 34 E N 0.521 120.617 120.200 -0.172 0.000 2.220 34 E HA 0.457 4.807 4.350 0.000 0.000 0.256 34 E C -1.704 174.715 176.600 -0.303 0.000 0.881 34 E CA -0.501 55.749 56.400 -0.251 0.000 0.766 34 E CB 0.946 30.549 29.700 -0.161 0.000 1.187 34 E HN 0.202 nan 8.360 nan 0.000 0.419 35 V N 4.789 124.450 119.914 -0.421 0.000 2.638 35 V HA 0.403 4.523 4.120 0.000 0.000 0.306 35 V C -1.168 174.644 176.094 -0.470 0.000 1.052 35 V CA -0.775 61.334 62.300 -0.317 0.000 0.885 35 V CB 1.441 33.168 31.823 -0.159 0.000 0.999 35 V HN 0.595 nan 8.190 nan 0.000 0.424 36 Y N 2.103 122.369 120.300 -0.056 0.000 2.352 36 Y HA 0.529 5.079 4.550 0.000 0.000 0.339 36 Y C 0.171 176.033 175.900 -0.064 0.000 0.992 36 Y CA -0.588 57.472 58.100 -0.068 0.000 1.100 36 Y CB 1.611 40.010 38.460 -0.102 0.000 1.192 36 Y HN 0.779 nan 8.280 nan 0.000 0.458 37 H N 3.785 122.885 119.070 0.050 0.000 2.580 37 H HA 0.516 5.072 4.556 0.000 0.000 0.322 37 H C -1.387 173.949 175.328 0.013 0.000 1.082 37 H CA -0.246 55.811 56.048 0.014 0.000 1.383 37 H CB 0.560 30.321 29.762 -0.001 0.000 1.450 37 H HN 0.582 nan 8.280 nan 0.000 0.505 38 L N 4.943 125.868 121.223 -0.496 0.000 2.349 38 L HA 0.319 4.659 4.340 0.000 0.000 0.278 38 L C -0.141 176.466 176.870 -0.438 0.000 0.996 38 L CA -0.636 53.984 54.840 -0.367 0.000 0.825 38 L CB 1.821 43.698 42.059 -0.304 0.000 1.243 38 L HN 0.665 nan 8.230 nan 0.000 0.412 39 E N 4.066 124.135 120.200 -0.218 0.000 2.146 39 E HA 0.484 4.834 4.350 0.000 0.000 0.282 39 E C -1.147 175.390 176.600 -0.105 0.000 0.989 39 E CA -0.477 55.859 56.400 -0.106 0.000 0.799 39 E CB 1.347 31.065 29.700 0.031 0.000 1.088 39 E HN 0.456 nan 8.360 nan 0.000 0.397 40 I N 4.151 124.662 120.570 -0.098 0.000 2.418 40 I HA 0.155 4.325 4.170 0.000 0.000 0.287 40 I C -0.184 175.940 176.117 0.011 0.000 1.008 40 I CA -0.897 60.347 61.300 -0.093 0.000 1.104 40 I CB 1.511 39.405 38.000 -0.178 0.000 1.264 40 I HN 0.374 nan 8.210 nan 0.000 0.438 41 N N 5.034 123.723 118.700 -0.018 0.000 2.430 41 N HA 0.089 4.829 4.740 0.000 0.000 0.265 41 N C 0.131 175.642 175.510 0.002 0.000 1.100 41 N CA -0.029 53.008 53.050 -0.022 0.000 0.961 41 N CB 0.406 38.855 38.487 -0.064 0.000 1.075 41 N HN 0.603 nan 8.380 nan 0.000 0.478 42 H N 0.989 120.021 119.070 -0.063 0.000 2.581 42 H HA 0.422 4.978 4.556 0.000 0.000 0.275 42 H C -0.237 175.080 175.328 -0.018 0.000 1.126 42 H CA -0.679 55.335 56.048 -0.057 0.000 1.097 42 H CB -0.339 29.415 29.762 -0.013 0.000 1.626 42 H HN 0.429 nan 8.280 nan 0.000 0.565 43 N N 1.329 119.900 118.700 -0.214 0.000 2.710 43 N HA -0.220 4.520 4.740 0.000 0.000 0.249 43 N C 1.268 176.686 175.510 -0.154 0.000 1.059 43 N CA 1.261 54.215 53.050 -0.159 0.000 0.720 43 N CB -1.299 37.148 38.487 -0.066 0.000 0.983 43 N HN 0.978 nan 8.380 nan 0.000 0.544 44 G N -0.905 107.686 108.800 -0.348 0.000 2.175 44 G HA2 -0.352 3.608 3.960 0.000 0.000 0.265 44 G HA3 -0.352 3.608 3.960 0.000 0.000 0.265 44 G C 0.921 175.897 174.900 0.127 0.000 0.979 44 G CA 0.699 45.719 45.100 -0.133 0.000 0.663 44 G HN 0.470 nan 8.290 nan 0.000 0.533 45 L N -1.377 119.978 121.223 0.221 0.000 2.270 45 L HA 0.367 4.707 4.340 0.000 0.000 0.210 45 L C 1.439 178.512 176.870 0.338 0.000 1.104 45 L CA -0.036 54.954 54.840 0.250 0.000 0.804 45 L CB 0.053 42.224 42.059 0.187 0.000 0.937 45 L HN 0.276 nan 8.230 nan 0.000 0.450 46 F N 2.422 122.566 119.950 0.323 0.000 2.471 46 F HA 0.135 4.662 4.527 0.000 0.000 0.365 46 F C 0.380 176.216 175.800 0.060 0.000 1.095 46 F CA -0.363 57.673 58.000 0.060 0.000 1.174 46 F CB 0.222 39.016 39.000 -0.343 0.000 1.105 46 F HN -0.198 nan 8.300 nan 0.000 0.535 47 K N 7.834 128.022 120.400 -0.353 0.000 2.235 47 K HA 0.315 4.635 4.320 0.000 0.000 0.266 47 K C -1.388 174.867 176.600 -0.575 0.000 0.980 47 K CA -0.573 55.377 56.287 -0.563 0.000 0.849 47 K CB 1.798 33.809 32.500 -0.814 0.000 1.098 47 K HN 0.713 nan 8.250 nan 0.000 0.445 48 Y N -0.299 119.712 120.300 -0.482 0.000 2.552 48 Y HA 0.515 5.065 4.550 -0.000 0.000 0.337 48 Y C -1.181 174.765 175.900 0.075 0.000 1.094 48 Y CA -1.307 56.781 58.100 -0.019 0.000 1.028 48 Y CB 0.977 39.572 38.460 0.224 0.000 1.321 48 Y HN 0.311 nan 8.280 nan 0.000 0.456 49 L N 2.232 123.697 121.223 0.402 0.000 2.416 49 L HA 0.453 4.793 4.340 0.000 0.000 0.262 49 L C -0.229 176.706 176.870 0.109 0.000 1.093 49 L CA -1.174 53.699 54.840 0.055 0.000 0.801 49 L CB 1.103 43.091 42.059 -0.119 0.000 1.191 49 L HN 0.665 nan 8.230 nan 0.000 0.459 50 E N 0.713 120.967 120.200 0.090 0.000 2.366 50 E HA 0.321 4.671 4.350 0.000 0.000 0.266 50 E C 0.688 177.410 176.600 0.204 0.000 1.015 50 E CA 1.171 57.669 56.400 0.163 0.000 0.906 50 E CB 0.536 30.347 29.700 0.185 0.000 0.979 50 E HN 0.753 nan 8.360 nan 0.000 0.443 51 G N 2.894 111.747 108.800 0.089 0.000 2.339 51 G HA2 -0.246 3.714 3.960 0.000 0.000 0.209 51 G HA3 -0.246 3.714 3.960 0.000 0.000 0.209 51 G C 0.015 175.028 174.900 0.188 0.000 1.015 51 G CA -0.236 44.942 45.100 0.129 0.000 0.635 51 G HN 0.694 nan 8.290 nan 0.000 0.499 52 H N 2.164 121.346 119.070 0.186 0.000 2.998 52 H HA 0.404 4.960 4.556 0.000 0.000 0.353 52 H C 1.157 176.525 175.328 0.067 0.000 1.099 52 H CA 0.953 57.087 56.048 0.145 0.000 1.393 52 H CB 0.655 30.527 29.762 0.184 0.000 1.343 52 H HN 0.464 nan 8.280 nan 0.000 0.609 53 T N -0.222 114.462 114.554 0.216 0.000 2.945 53 T HA 0.477 4.827 4.350 0.000 0.000 0.286 53 T C 0.150 174.941 174.700 0.151 0.000 1.025 53 T CA -1.101 61.062 62.100 0.105 0.000 1.039 53 T CB 0.822 69.721 68.868 0.050 0.000 1.068 53 T HN 0.759 nan 8.240 nan 0.000 0.497 54 C N 0.348 119.687 119.300 0.065 0.000 2.397 54 C HA 0.969 5.429 4.460 0.000 0.000 0.343 54 C C 0.848 175.932 174.990 0.158 0.000 1.188 54 C CA -0.652 58.417 59.018 0.084 0.000 1.992 54 C CB 0.242 27.771 27.740 -0.352 0.000 2.358 54 C HN 1.224 nan 8.230 nan 0.000 0.518 55 G N 1.637 110.587 108.800 0.251 0.000 2.348 55 G HA2 0.644 4.604 3.960 0.000 0.000 0.312 55 G HA3 0.644 4.604 3.960 0.000 0.000 0.312 55 G C -0.967 174.003 174.900 0.117 0.000 1.126 55 G CA -0.635 44.553 45.100 0.145 0.000 0.865 55 G HN 0.889 nan 8.290 nan 0.000 0.474 56 I N 1.591 122.248 120.570 0.144 0.000 2.404 56 I HA 0.326 4.496 4.170 0.000 0.000 0.293 56 I C -0.367 175.799 176.117 0.081 0.000 0.992 56 I CA -0.697 60.680 61.300 0.127 0.000 1.149 56 I CB 2.168 40.280 38.000 0.187 0.000 1.315 56 I HN 0.271 nan 8.210 nan 0.000 0.446 57 I N 7.827 128.412 120.570 0.026 0.000 2.337 57 I HA 0.318 4.488 4.170 0.000 0.000 0.285 57 I C -2.326 173.660 176.117 -0.218 0.000 1.041 57 I CA -1.969 59.322 61.300 -0.015 0.000 1.199 57 I CB 0.451 38.468 38.000 0.029 0.000 1.370 57 I HN 0.206 nan 8.210 nan 0.000 0.470 58 P HA 0.052 nan 4.420 nan 0.000 0.268 58 P C -0.447 176.328 177.300 -0.875 0.000 1.205 58 P CA 0.235 62.584 63.100 -1.251 0.000 0.771 58 P CB 0.124 31.179 31.700 -1.074 0.000 0.858 59 Y N -2.021 117.492 120.300 -1.313 0.000 4.819 59 Y HA -0.308 4.242 4.550 0.000 0.000 0.230 59 Y C 0.715 176.464 175.900 -0.251 0.000 1.009 59 Y CA 0.483 58.285 58.100 -0.496 0.000 1.971 59 Y CB -3.050 35.251 38.460 -0.265 0.000 1.587 59 Y HN 0.353 nan 8.280 nan 0.000 0.587 60 Y N 2.213 122.339 120.300 -0.291 0.000 2.702 60 Y HA 0.221 4.771 4.550 -0.000 0.000 0.336 60 Y C 0.618 176.249 175.900 -0.450 0.000 1.235 60 Y CA 0.465 58.349 58.100 -0.359 0.000 1.492 60 Y CB 0.403 38.564 38.460 -0.498 0.000 1.308 60 Y HN 0.255 nan 8.280 nan 0.000 0.589 61 N N 3.770 122.071 118.700 -0.665 0.000 2.277 61 N HA 0.301 5.041 4.740 0.000 0.000 0.286 61 N C -1.661 173.619 175.510 -0.383 0.000 1.140 61 N CA -0.197 52.647 53.050 -0.345 0.000 0.799 61 N CB 1.343 39.742 38.487 -0.146 0.000 1.596 61 N HN 0.886 nan 8.380 nan 0.000 0.473 99 C N 1.306 120.637 119.300 0.052 0.000 2.551 99 C HA 0.487 4.947 4.460 0.000 0.000 0.277 99 C C 1.101 176.188 174.990 0.162 0.000 1.349 99 C CA 0.117 59.215 59.018 0.133 0.000 1.750 99 C CB 0.199 28.008 27.740 0.116 0.000 2.058 99 C HN 0.491 nan 8.230 nan 0.000 0.518 100 A N 1.602 124.467 122.820 0.075 0.000 2.301 100 A HA 0.656 4.976 4.320 0.000 0.000 0.298 100 A C -0.277 177.299 177.584 -0.013 0.000 1.185 100 A CA -0.048 52.012 52.037 0.038 0.000 0.830 100 A CB 0.357 19.363 19.000 0.010 0.000 1.112 100 A HN 0.409 nan 8.150 nan 0.000 0.508 101 R N 2.520 123.016 120.500 -0.008 0.000 2.338 101 R HA 0.391 4.731 4.340 0.000 0.000 0.317 101 R C -0.702 175.383 176.300 -0.358 0.000 0.968 101 R CA -0.497 55.499 56.100 -0.173 0.000 0.849 101 R CB 0.927 31.166 30.300 -0.100 0.000 1.128 101 R HN 0.721 nan 8.270 nan 0.000 0.448 102 L N 3.852 124.773 121.223 -0.503 0.000 2.397 102 L HA 0.293 4.633 4.340 0.000 0.000 0.271 102 L C -0.519 175.812 176.870 -0.898 0.000 1.148 102 L CA 0.071 54.626 54.840 -0.476 0.000 0.825 102 L CB 0.193 42.048 42.059 -0.339 0.000 1.117 102 L HN 0.458 nan 8.230 nan 0.000 0.456 103 Y N 0.069 120.283 120.300 -0.144 0.000 2.433 103 Y HA 0.188 4.738 4.550 0.000 0.000 0.337 103 Y C 0.201 176.011 175.900 -0.150 0.000 1.026 103 Y CA -0.789 57.209 58.100 -0.170 0.000 1.037 103 Y CB 1.973 40.346 38.460 -0.145 0.000 1.245 103 Y HN 0.444 nan 8.280 nan 0.000 0.443 104 S N 3.732 119.419 115.700 -0.022 0.000 2.537 104 S HA 0.253 4.723 4.470 0.000 0.000 0.286 104 S C 0.019 174.569 174.600 -0.084 0.000 1.299 104 S CA -0.288 57.876 58.200 -0.059 0.000 1.067 104 S CB -0.110 63.032 63.200 -0.097 0.000 0.864 104 S HN 0.401 nan 8.310 nan 0.000 0.494 105 I N 3.148 123.634 120.570 -0.141 0.000 2.471 105 I HA 0.046 4.216 4.170 0.000 0.000 0.286 105 I C 1.263 177.259 176.117 -0.201 0.000 1.079 105 I CA -0.109 61.048 61.300 -0.239 0.000 1.398 105 I CB 1.015 38.740 38.000 -0.457 0.000 1.403 105 I HN 0.731 nan 8.210 nan 0.000 0.530 106 S N 2.397 117.991 115.700 -0.176 0.000 2.605 106 S HA 0.105 4.575 4.470 0.000 0.000 0.217 106 S C 0.552 175.038 174.600 -0.190 0.000 0.958 106 S CA -0.453 57.611 58.200 -0.227 0.000 0.919 106 S CB -0.284 62.768 63.200 -0.246 0.000 0.780 106 S HN 0.678 nan 8.310 nan 0.000 0.507 107 S N 1.468 117.120 115.700 -0.080 0.000 2.621 107 S HA 0.753 5.223 4.470 0.000 0.000 0.302 107 S C -0.111 174.597 174.600 0.180 0.000 1.093 107 S CA -0.600 57.629 58.200 0.049 0.000 1.017 107 S CB 1.532 64.796 63.200 0.106 0.000 1.077 107 S HN 0.411 nan 8.310 nan 0.000 0.517 108 S N 1.307 117.117 115.700 0.184 0.000 2.646 108 S HA 0.372 4.842 4.470 0.000 0.000 0.276 108 S C 0.745 175.429 174.600 0.139 0.000 1.222 108 S CA -0.804 57.499 58.200 0.171 0.000 1.014 108 S CB 0.442 63.702 63.200 0.100 0.000 0.991 108 S HN 0.684 nan 8.310 nan 0.000 0.533 109 N N 3.136 121.777 118.700 -0.099 0.000 2.073 109 N HA -0.248 4.492 4.740 0.000 0.000 0.199 109 N C 1.556 177.010 175.510 -0.093 0.000 1.023 109 N CA 2.148 55.003 53.050 -0.326 0.000 0.880 109 N CB -0.961 37.353 38.487 -0.289 0.000 1.052 109 N HN 0.901 nan 8.380 nan 0.000 0.449 110 N N 0.310 119.001 118.700 -0.016 0.000 2.585 110 N HA -0.125 4.615 4.740 0.000 0.000 0.188 110 N C 0.058 175.602 175.510 0.057 0.000 1.102 110 N CA 0.328 53.390 53.050 0.021 0.000 0.920 110 N CB -0.150 38.356 38.487 0.031 0.000 0.963 110 N HN 0.336 nan 8.380 nan 0.000 0.447 111 M N 1.073 120.732 119.600 0.099 0.000 2.233 111 M HA 0.098 4.578 4.480 0.000 0.000 0.350 111 M C 1.252 177.628 176.300 0.126 0.000 1.176 111 M CA -0.096 55.278 55.300 0.123 0.000 1.150 111 M CB 1.259 33.958 32.600 0.164 0.000 1.530 111 M HN 0.008 nan 8.290 nan 0.000 0.459 112 E N 1.401 121.651 120.200 0.083 0.000 2.015 112 E HA -0.093 4.257 4.350 0.000 0.000 0.191 112 E C 0.040 176.663 176.600 0.038 0.000 0.991 112 E CA 1.100 57.518 56.400 0.031 0.000 0.802 112 E CB 0.142 29.841 29.700 -0.002 0.000 0.759 112 E HN 0.612 nan 8.360 nan 0.000 0.447 113 N N 1.082 119.836 118.700 0.090 0.000 2.508 113 N HA 0.198 4.938 4.740 0.000 0.000 0.285 113 N C -0.235 175.421 175.510 0.244 0.000 1.144 113 N CA -0.367 52.775 53.050 0.153 0.000 0.978 113 N CB 0.981 39.511 38.487 0.071 0.000 1.180 113 N HN -0.032 nan 8.380 nan 0.000 0.484 114 L N -1.111 120.245 121.223 0.222 0.000 2.399 114 L HA 0.778 5.118 4.340 0.000 0.000 0.265 114 L C 0.399 177.197 176.870 -0.120 0.000 1.089 114 L CA -0.607 54.217 54.840 -0.026 0.000 0.802 114 L CB 0.915 42.731 42.059 -0.405 0.000 1.180 114 L HN 0.569 nan 8.230 nan 0.000 0.454 115 S N 0.492 116.093 115.700 -0.165 0.000 2.634 115 S HA 0.949 5.419 4.470 0.000 0.000 0.296 115 S C -0.789 173.660 174.600 -0.253 0.000 1.104 115 S CA -0.681 57.381 58.200 -0.230 0.000 0.920 115 S CB 1.854 64.987 63.200 -0.111 0.000 1.111 115 S HN 0.781 nan 8.310 nan 0.000 0.493 116 V N 0.164 119.898 119.914 -0.300 0.000 3.087 116 V HA 0.821 4.941 4.120 0.000 0.000 0.306 116 V C -0.908 175.115 176.094 -0.119 0.000 1.187 116 V CA -0.405 61.782 62.300 -0.188 0.000 0.999 116 V CB 2.245 33.919 31.823 -0.250 0.000 1.049 116 V HN 1.409 nan 8.190 nan 0.000 0.431 117 A N 5.252 128.088 122.820 0.026 0.000 2.304 117 A HA 0.895 5.215 4.320 0.000 0.000 0.314 117 A C -0.975 176.622 177.584 0.023 0.000 1.187 117 A CA -0.379 51.694 52.037 0.059 0.000 0.810 117 A CB 0.594 19.698 19.000 0.174 0.000 1.183 117 A HN 0.691 nan 8.150 nan 0.000 0.487 118 I N 2.501 123.051 120.570 -0.032 0.000 2.382 118 I HA 0.281 4.451 4.170 0.000 0.000 0.286 118 I C 0.244 176.406 176.117 0.074 0.000 1.002 118 I CA -0.541 60.745 61.300 -0.022 0.000 1.135 118 I CB 1.817 39.665 38.000 -0.254 0.000 1.288 118 I HN 0.659 nan 8.210 nan 0.000 0.448 119 K N 6.388 126.888 120.400 0.167 0.000 2.368 119 K HA 0.277 4.597 4.320 0.000 0.000 0.282 119 K C -0.464 176.293 176.600 0.263 0.000 1.035 119 K CA -0.438 55.933 56.287 0.139 0.000 0.973 119 K CB 0.701 33.263 32.500 0.103 0.000 0.957 119 K HN 0.447 nan 8.250 nan 0.000 0.474 120 I N 6.236 126.905 120.570 0.166 0.000 2.291 120 I HA 0.079 4.249 4.170 0.000 0.000 0.292 120 I C 0.521 176.801 176.117 0.271 0.000 1.064 120 I CA -0.231 61.232 61.300 0.271 0.000 1.269 120 I CB 0.130 38.278 38.000 0.246 0.000 1.418 120 I HN 0.564 nan 8.210 nan 0.000 0.485 121 H N 6.348 125.542 119.070 0.207 0.000 2.683 121 H HA 0.339 4.895 4.556 0.000 0.000 0.339 121 H C -0.224 175.200 175.328 0.159 0.000 1.081 121 H CA -0.167 55.991 56.048 0.183 0.000 1.432 121 H CB 1.443 31.332 29.762 0.211 0.000 1.462 121 H HN 0.414 nan 8.280 nan 0.000 0.557 122 K N 2.415 122.894 120.400 0.132 0.000 2.426 122 K HA 0.333 4.653 4.320 0.000 0.000 0.251 122 K C -1.254 175.375 176.600 0.049 0.000 0.941 122 K CA -0.744 55.484 56.287 -0.099 0.000 0.808 122 K CB 2.367 34.700 32.500 -0.278 0.000 1.265 122 K HN 0.518 nan 8.250 nan 0.000 0.432 135 Y N 0.088 120.257 120.300 -0.219 0.000 2.524 135 Y HA 0.626 5.176 4.550 0.000 0.000 0.344 135 Y C 1.014 177.122 175.900 0.346 0.000 1.012 135 Y CA -0.656 57.489 58.100 0.074 0.000 1.068 135 Y CB 1.550 40.073 38.460 0.105 0.000 1.249 135 Y HN 0.600 nan 8.280 nan 0.000 0.468 136 G N 0.350 109.476 108.800 0.544 0.000 2.699 136 G HA2 -0.107 3.853 3.960 0.000 0.000 0.246 136 G HA3 -0.107 3.853 3.960 0.000 0.000 0.246 136 G C 0.272 175.421 174.900 0.415 0.000 1.219 136 G CA 0.029 45.392 45.100 0.438 0.000 0.866 136 G HN 0.799 nan 8.290 nan 0.000 0.572 137 Y N 0.083 120.516 120.300 0.221 0.000 2.070 137 Y HA -0.192 4.358 4.550 0.000 0.000 0.280 137 Y C 2.776 178.839 175.900 0.272 0.000 1.148 137 Y CA 1.859 60.097 58.100 0.229 0.000 1.125 137 Y CB -0.729 37.821 38.460 0.151 0.000 0.975 137 Y HN 0.427 nan 8.280 nan 0.000 0.492 138 C N -0.505 118.843 119.300 0.079 0.000 2.466 138 C HA -0.081 4.379 4.460 0.000 0.000 0.278 138 C C 2.964 178.031 174.990 0.129 0.000 1.288 138 C CA 1.486 60.528 59.018 0.040 0.000 1.722 138 C CB -1.479 26.363 27.740 0.170 0.000 2.017 138 C HN 0.719 nan 8.230 nan 0.000 0.488 139 S N 0.518 116.328 115.700 0.184 0.000 2.368 139 S HA -0.163 4.307 4.470 0.000 0.000 0.226 139 S C 1.956 176.630 174.600 0.122 0.000 1.044 139 S CA 1.893 60.220 58.200 0.212 0.000 1.062 139 S CB -0.933 62.476 63.200 0.349 0.000 0.931 139 S HN 0.825 nan 8.310 nan 0.000 0.440 140 G N 0.574 109.464 108.800 0.150 0.000 2.422 140 G HA2 -0.191 3.769 3.960 0.000 0.000 0.218 140 G HA3 -0.191 3.769 3.960 0.000 0.000 0.218 140 G C 1.205 176.090 174.900 -0.024 0.000 1.146 140 G CA 0.771 45.869 45.100 -0.003 0.000 0.769 140 G HN 0.463 nan 8.290 nan 0.000 0.547 141 F N 1.899 121.735 119.950 -0.190 0.000 2.026 141 F HA -0.128 4.399 4.527 0.000 0.000 0.296 141 F C 2.474 178.072 175.800 -0.337 0.000 1.133 141 F CA 1.140 58.852 58.000 -0.479 0.000 1.188 141 F CB -0.384 38.123 39.000 -0.822 0.000 0.968 141 F HN 0.025 nan 8.300 nan 0.000 0.476 142 I N 0.722 121.023 120.570 -0.448 0.000 2.248 142 I HA -0.302 3.868 4.170 0.000 0.000 0.248 142 I C 2.450 178.320 176.117 -0.413 0.000 1.107 142 I CA 1.376 62.374 61.300 -0.503 0.000 1.373 142 I CB -1.520 36.322 38.000 -0.263 0.000 1.055 142 I HN 0.240 nan 8.210 nan 0.000 0.418 143 K N 1.250 121.487 120.400 -0.273 0.000 2.074 143 K HA -0.168 4.152 4.320 0.000 0.000 0.209 143 K C 1.403 177.811 176.600 -0.320 0.000 1.048 143 K CA 1.370 57.507 56.287 -0.251 0.000 0.926 143 K CB -0.174 32.126 32.500 -0.333 0.000 0.713 143 K HN 0.430 nan 8.250 nan 0.000 0.444 144 N N 0.431 118.937 118.700 -0.323 0.000 2.280 144 N HA 0.026 4.766 4.740 0.000 0.000 0.192 144 N C 0.274 175.596 175.510 -0.314 0.000 1.109 144 N CA -0.025 52.867 53.050 -0.264 0.000 0.855 144 N CB 0.502 38.892 38.487 -0.161 0.000 0.974 144 N HN 0.131 nan 8.380 nan 0.000 0.482 145 L N 1.729 122.673 121.223 -0.464 0.000 2.499 145 L HA 0.024 4.364 4.340 0.000 0.000 0.273 145 L C 0.795 177.459 176.870 -0.343 0.000 1.195 145 L CA 0.718 55.273 54.840 -0.474 0.000 0.882 145 L CB 0.505 42.185 42.059 -0.631 0.000 1.133 145 L HN -0.112 nan 8.230 nan 0.000 0.483 146 K N 2.870 123.118 120.400 -0.254 0.000 2.210 146 K HA 0.470 4.790 4.320 0.000 0.000 0.236 146 K C -0.648 175.845 176.600 -0.179 0.000 1.016 146 K CA -1.114 55.056 56.287 -0.195 0.000 0.913 146 K CB 1.459 33.878 32.500 -0.135 0.000 1.141 146 K HN 0.260 nan 8.250 nan 0.000 0.462 147 I N 2.134 122.619 120.570 -0.142 0.000 2.556 147 I HA -0.066 4.104 4.170 0.000 0.000 0.284 147 I C 0.415 176.476 176.117 -0.094 0.000 1.114 147 I CA 0.966 62.197 61.300 -0.115 0.000 1.418 147 I CB -0.275 37.672 38.000 -0.089 0.000 1.394 147 I HN 0.718 nan 8.210 nan 0.000 0.552 148 N N 1.603 120.248 118.700 -0.090 0.000 2.984 148 N HA -0.173 4.567 4.740 0.000 0.000 0.227 148 N C -0.656 174.812 175.510 -0.070 0.000 0.903 148 N CA 0.536 53.542 53.050 -0.073 0.000 0.995 148 N CB -0.937 37.516 38.487 -0.055 0.000 1.065 148 N HN 0.627 nan 8.380 nan 0.000 0.585 149 D N 1.238 121.584 120.400 -0.089 0.000 2.382 149 D HA 0.138 4.778 4.640 0.000 0.000 0.240 149 D C 0.070 176.329 176.300 -0.067 0.000 1.146 149 D CA 0.409 54.364 54.000 -0.076 0.000 0.897 149 D CB 0.423 41.150 40.800 -0.122 0.000 1.197 149 D HN 0.141 nan 8.370 nan 0.000 0.432 150 D N 0.070 120.460 120.400 -0.017 0.000 2.329 150 D HA 0.555 5.195 4.640 0.000 0.000 0.246 150 D C -0.226 176.089 176.300 0.024 0.000 1.111 150 D CA -0.234 53.744 54.000 -0.037 0.000 0.941 150 D CB 1.316 42.105 40.800 -0.019 0.000 1.169 150 D HN 0.207 nan 8.370 nan 0.000 0.441 151 I N 0.780 121.306 120.570 -0.074 0.000 2.752 151 I HA 0.318 4.488 4.170 0.000 0.000 0.295 151 I C -1.743 174.306 176.117 -0.113 0.000 1.219 151 I CA -0.765 60.565 61.300 0.050 0.000 1.030 151 I CB 1.254 39.244 38.000 -0.016 0.000 1.259 151 I HN 0.284 nan 8.210 nan 0.000 0.423 152 Y N 6.712 126.989 120.300 -0.038 0.000 2.328 152 Y HA 0.606 5.156 4.550 0.000 0.000 0.337 152 Y C -0.516 175.297 175.900 -0.145 0.000 0.966 152 Y CA -0.583 57.431 58.100 -0.143 0.000 1.136 152 Y CB 1.456 39.742 38.460 -0.289 0.000 1.170 152 Y HN 0.236 nan 8.280 nan 0.000 0.470 153 L N 2.996 124.188 121.223 -0.053 0.000 2.330 153 L HA 0.796 5.136 4.340 0.000 0.000 0.271 153 L C 0.118 177.043 176.870 0.092 0.000 1.013 153 L CA -0.979 53.831 54.840 -0.049 0.000 0.816 153 L CB 2.143 44.041 42.059 -0.268 0.000 1.287 153 L HN 0.630 nan 8.230 nan 0.000 0.435 154 T N -1.508 113.176 114.554 0.216 0.000 2.916 154 T HA 0.927 5.277 4.350 0.000 0.000 0.292 154 T C -0.170 174.776 174.700 0.409 0.000 1.055 154 T CA -0.185 62.126 62.100 0.352 0.000 1.009 154 T CB 2.310 71.396 68.868 0.363 0.000 1.118 154 T HN 1.125 nan 8.240 nan 0.000 0.497 155 G N 0.088 108.913 108.800 0.042 0.000 2.357 155 G HA2 0.543 4.503 3.960 0.000 0.000 0.289 155 G HA3 0.543 4.503 3.960 0.000 0.000 0.289 155 G C -0.662 173.932 174.900 -0.510 0.000 1.302 155 G CA -0.328 44.473 45.100 -0.499 0.000 0.936 155 G HN 1.328 nan 8.290 nan 0.000 0.513 156 A N -0.227 122.245 122.820 -0.580 0.000 2.351 156 A HA 0.748 5.068 4.320 0.000 0.000 0.257 156 A C -0.056 177.106 177.584 -0.703 0.000 1.087 156 A CA -0.194 51.533 52.037 -0.518 0.000 0.798 156 A CB 0.278 18.916 19.000 -0.603 0.000 1.033 156 A HN 0.847 nan 8.150 nan 0.000 0.488 157 H N -0.208 118.757 119.070 -0.176 0.000 2.622 157 H HA 0.638 5.194 4.556 0.000 0.000 0.363 157 H C 0.556 175.805 175.328 -0.133 0.000 1.151 157 H CA 0.452 56.402 56.048 -0.163 0.000 1.184 157 H CB 1.624 31.346 29.762 -0.067 0.000 1.643 157 H HN 1.503 nan 8.280 nan 0.000 0.531 158 G N 0.600 109.303 108.800 -0.162 0.000 2.603 158 G HA2 -0.190 3.770 3.960 0.000 0.000 0.686 158 G HA3 -0.190 3.770 3.960 0.000 0.000 0.686 158 G C -1.307 173.391 174.900 -0.337 0.000 1.286 158 G CA -0.651 44.345 45.100 -0.173 0.000 0.871 158 G HN 0.604 nan 8.290 nan 0.000 0.568 159 Y N -1.161 119.360 120.300 0.370 0.000 2.721 159 Y HA 0.434 4.984 4.550 0.000 0.000 0.251 159 Y C 0.781 176.926 175.900 0.409 0.000 1.136 159 Y CA -0.660 57.647 58.100 0.346 0.000 1.142 159 Y CB 0.677 39.297 38.460 0.267 0.000 1.212 159 Y HN 0.455 nan 8.280 nan 0.000 0.565 160 F N 2.962 123.120 119.950 0.348 0.000 2.660 160 F HA 0.385 4.912 4.527 -0.000 0.000 0.342 160 F C -0.214 175.838 175.800 0.419 0.000 1.195 160 F CA -0.721 57.514 58.000 0.391 0.000 1.300 160 F CB -0.475 38.712 39.000 0.311 0.000 1.616 160 F HN 0.046 nan 8.300 nan 0.000 0.592 161 N N 2.109 120.935 118.700 0.209 0.000 2.402 161 N HA 0.433 5.173 4.740 0.000 0.000 0.294 161 N C -0.691 174.702 175.510 -0.194 0.000 1.203 161 N CA -0.667 52.409 53.050 0.044 0.000 0.838 161 N CB 1.954 40.450 38.487 0.014 0.000 1.306 161 N HN 0.174 nan 8.380 nan 0.000 0.510 162 L N 1.585 122.516 121.223 -0.486 0.000 2.452 162 L HA 0.287 4.627 4.340 0.000 0.000 0.267 162 L C -1.616 175.180 176.870 -0.123 0.000 1.188 162 L CA -1.346 53.215 54.840 -0.464 0.000 0.821 162 L CB -0.050 41.617 42.059 -0.654 0.000 1.102 162 L HN 0.304 nan 8.230 nan 0.000 0.470 163 P HA 0.063 nan 4.420 nan 0.000 0.272 163 P C -0.380 176.927 177.300 0.012 0.000 1.230 163 P CA -0.396 62.729 63.100 0.041 0.000 0.788 163 P CB 0.416 32.167 31.700 0.084 0.000 0.949 164 N N 1.202 119.910 118.700 0.013 0.000 2.457 164 N HA -0.117 4.623 4.740 0.000 0.000 0.180 164 N C 0.437 175.954 175.510 0.011 0.000 1.050 164 N CA 0.686 53.738 53.050 0.004 0.000 0.906 164 N CB -0.561 37.929 38.487 0.005 0.000 0.968 164 N HN 0.302 nan 8.380 nan 0.000 0.445 165 D N 2.258 122.670 120.400 0.021 0.000 2.123 165 D HA -0.108 4.532 4.640 0.000 0.000 0.196 165 D C 2.053 178.378 176.300 0.042 0.000 0.992 165 D CA 1.557 55.570 54.000 0.022 0.000 0.833 165 D CB -0.518 40.291 40.800 0.015 0.000 0.954 165 D HN 0.307 nan 8.370 nan 0.000 0.455 166 A N 1.194 124.057 122.820 0.072 0.000 1.861 166 A HA -0.349 3.971 4.320 0.000 0.000 0.248 166 A C 2.304 179.996 177.584 0.180 0.000 2.075 166 A CA 2.486 54.611 52.037 0.146 0.000 0.818 166 A CB -1.321 17.744 19.000 0.108 0.000 0.844 166 A HN 0.332 nan 8.150 nan 0.000 0.498 167 I N -1.746 118.884 120.570 0.100 0.000 2.394 167 I HA -0.232 3.938 4.170 0.000 0.000 0.251 167 I C 2.765 178.939 176.117 0.094 0.000 1.136 167 I CA 1.756 63.134 61.300 0.130 0.000 1.425 167 I CB -0.277 37.738 38.000 0.025 0.000 1.079 167 I HN 0.428 nan 8.210 nan 0.000 0.425 168 Q N 0.354 120.185 119.800 0.051 0.000 2.163 168 Q HA -0.023 4.317 4.340 0.000 0.000 0.198 168 Q C 1.956 177.961 176.000 0.010 0.000 0.954 168 Q CA 1.057 56.873 55.803 0.023 0.000 0.851 168 Q CB 0.101 28.846 28.738 0.012 0.000 0.928 168 Q HN 0.225 nan 8.270 nan 0.000 0.459 169 K N 0.270 120.680 120.400 0.016 0.000 2.426 169 K HA 0.056 4.376 4.320 0.000 0.000 0.193 169 K C -0.405 176.180 176.600 -0.025 0.000 1.028 169 K CA 0.108 56.390 56.287 -0.009 0.000 1.047 169 K CB 0.321 32.813 32.500 -0.012 0.000 0.821 169 K HN 0.218 nan 8.250 nan 0.000 0.513 170 N N 2.139 120.838 118.700 -0.002 0.000 2.714 170 N HA -0.129 4.611 4.740 0.000 0.000 0.253 170 N C -0.948 174.523 175.510 -0.065 0.000 1.024 170 N CA 1.019 54.014 53.050 -0.091 0.000 0.726 170 N CB -1.641 36.726 38.487 -0.200 0.000 0.908 170 N HN 0.115 nan 8.380 nan 0.000 0.542 171 T N 1.122 115.688 114.554 0.021 0.000 2.916 171 T HA 0.115 4.465 4.350 0.000 0.000 0.303 171 T C 0.927 175.392 174.700 -0.391 0.000 1.025 171 T CA -0.113 61.854 62.100 -0.222 0.000 1.142 171 T CB 0.792 69.457 68.868 -0.339 0.000 0.947 171 T HN 0.239 nan 8.240 nan 0.000 0.544 172 N N 1.214 119.663 118.700 -0.419 0.000 2.515 172 N HA 0.571 5.311 4.740 0.000 0.000 0.279 172 N C -1.058 174.047 175.510 -0.675 0.000 1.164 172 N CA -0.519 52.335 53.050 -0.326 0.000 0.982 172 N CB 0.809 39.259 38.487 -0.062 0.000 1.170 172 N HN 0.434 nan 8.380 nan 0.000 0.474 173 F N 0.527 120.383 119.950 -0.157 0.000 2.588 173 F HA 0.525 5.052 4.527 -0.000 0.000 0.310 173 F C -0.364 175.166 175.800 -0.450 0.000 1.082 173 F CA -0.875 56.910 58.000 -0.357 0.000 0.929 173 F CB 1.515 39.993 39.000 -0.871 0.000 1.254 173 F HN 0.116 nan 8.300 nan 0.000 0.455 174 I N 2.954 123.490 120.570 -0.057 0.000 2.406 174 I HA 0.377 4.547 4.170 0.000 0.000 0.290 174 I C -1.214 174.990 176.117 0.146 0.000 0.999 174 I CA -0.430 60.851 61.300 -0.032 0.000 1.124 174 I CB 1.410 39.429 38.000 0.031 0.000 1.289 174 I HN 0.452 nan 8.210 nan 0.000 0.441 175 F N 6.801 126.740 119.950 -0.017 0.000 2.449 175 F HA 0.580 5.107 4.527 -0.000 0.000 0.342 175 F C -0.118 175.630 175.800 -0.087 0.000 1.127 175 F CA -0.895 56.858 58.000 -0.412 0.000 0.975 175 F CB 1.708 40.056 39.000 -1.087 0.000 1.146 175 F HN 0.200 nan 8.300 nan 0.000 0.444 176 I N 3.339 124.130 120.570 0.369 0.000 2.465 176 I HA 0.729 4.899 4.170 0.000 0.000 0.291 176 I C -0.547 175.908 176.117 0.564 0.000 1.014 176 I CA -0.490 61.085 61.300 0.457 0.000 1.093 176 I CB 1.966 40.194 38.000 0.380 0.000 1.267 176 I HN 0.631 nan 8.210 nan 0.000 0.431 177 A N 3.545 126.676 122.820 0.517 0.000 2.549 177 A HA 0.889 5.209 4.320 0.000 0.000 0.297 177 A C -0.575 177.313 177.584 0.507 0.000 1.061 177 A CA -0.577 51.755 52.037 0.492 0.000 0.690 177 A CB 1.809 21.075 19.000 0.444 0.000 1.287 177 A HN 0.644 nan 8.150 nan 0.000 0.402 178 T N -0.892 113.889 114.554 0.378 0.000 2.893 178 T HA 0.714 5.064 4.350 0.000 0.000 0.291 178 T C 1.014 175.925 174.700 0.352 0.000 1.028 178 T CA 0.449 62.751 62.100 0.337 0.000 0.995 178 T CB 1.247 70.237 68.868 0.203 0.000 1.051 178 T HN 2.594 nan 8.240 nan 0.000 0.470 179 G N 2.574 111.567 108.800 0.323 0.000 2.704 179 G HA2 -0.427 3.533 3.960 0.000 0.000 0.344 179 G HA3 -0.427 3.533 3.960 0.000 0.000 0.344 179 G C 1.215 176.344 174.900 0.381 0.000 1.200 179 G CA 2.098 47.370 45.100 0.287 0.000 0.962 179 G HN 1.986 nan 8.290 nan 0.000 0.552 180 T N -0.936 113.805 114.554 0.312 0.000 3.107 180 T HA 0.420 4.770 4.350 0.000 0.000 0.249 180 T C 2.251 177.106 174.700 0.259 0.000 1.096 180 T CA 1.162 63.440 62.100 0.297 0.000 1.012 180 T CB 0.244 69.301 68.868 0.315 0.000 0.977 180 T HN 1.524 nan 8.240 nan 0.000 0.527 181 G N 1.362 110.301 108.800 0.232 0.000 2.586 181 G HA2 -0.044 3.916 3.960 0.000 0.000 0.215 181 G HA3 -0.044 3.916 3.960 0.000 0.000 0.215 181 G C 1.214 176.052 174.900 -0.104 0.000 1.128 181 G CA 0.403 45.550 45.100 0.079 0.000 0.774 181 G HN 0.519 nan 8.290 nan 0.000 0.543 182 I N 0.775 121.305 120.570 -0.066 0.000 2.439 182 I HA -0.055 4.115 4.170 0.000 0.000 0.251 182 I C 2.748 178.719 176.117 -0.243 0.000 1.139 182 I CA 0.957 62.123 61.300 -0.223 0.000 1.438 182 I CB -0.195 37.476 38.000 -0.548 0.000 1.085 182 I HN 0.083 nan 8.210 nan 0.000 0.427 183 S N 1.746 117.373 115.700 -0.122 0.000 2.368 183 S HA -0.152 4.318 4.470 0.000 0.000 0.226 183 S C -0.467 173.895 174.600 -0.397 0.000 1.044 183 S CA 2.224 60.333 58.200 -0.152 0.000 1.062 183 S CB -1.594 61.606 63.200 -0.000 0.000 0.931 183 S HN 0.461 nan 8.310 nan 0.000 0.440 184 P HA -0.077 nan 4.420 nan 0.000 0.220 184 P C 0.671 177.213 177.300 -1.264 0.000 1.148 184 P CA 1.172 63.788 63.100 -0.806 0.000 0.803 184 P CB -0.200 31.104 31.700 -0.659 0.000 0.782 185 Y N -0.140 119.622 120.300 -0.898 0.000 2.373 185 Y HA -0.064 4.486 4.550 0.000 0.000 0.293 185 Y C 2.566 178.097 175.900 -0.614 0.000 1.129 185 Y CA -0.123 57.403 58.100 -0.957 0.000 1.226 185 Y CB -1.409 36.633 38.460 -0.698 0.000 1.000 185 Y HN -0.143 nan 8.280 nan 0.000 0.549 186 I N -0.072 120.268 120.570 -0.385 0.000 2.208 186 I HA -0.297 3.873 4.170 0.000 0.000 0.245 186 I C 2.524 178.426 176.117 -0.359 0.000 1.097 186 I CA 1.990 63.061 61.300 -0.382 0.000 1.363 186 I CB -1.661 36.010 38.000 -0.547 0.000 1.051 186 I HN 0.304 nan 8.210 nan 0.000 0.413 187 S N 0.733 116.209 115.700 -0.373 0.000 2.387 187 S HA -0.099 4.371 4.470 0.000 0.000 0.226 187 S C 2.226 176.760 174.600 -0.112 0.000 1.026 187 S CA 0.683 58.752 58.200 -0.218 0.000 0.972 187 S CB -1.049 62.042 63.200 -0.181 0.000 0.814 187 S HN 0.422 nan 8.310 nan 0.000 0.477 188 F N 1.602 121.351 119.950 -0.336 0.000 2.095 188 F HA -0.069 4.458 4.527 0.000 0.000 0.298 188 F C 2.455 178.024 175.800 -0.386 0.000 1.104 188 F CA 0.969 58.720 58.000 -0.416 0.000 1.232 188 F CB -0.339 38.294 39.000 -0.613 0.000 0.987 188 F HN 0.204 nan 8.300 nan 0.000 0.475 189 L N 0.132 121.220 121.223 -0.225 0.000 2.027 189 L HA -0.225 4.115 4.340 0.000 0.000 0.206 189 L C 2.324 178.967 176.870 -0.378 0.000 1.074 189 L CA 1.464 56.025 54.840 -0.466 0.000 0.745 189 L CB -0.665 40.753 42.059 -1.069 0.000 0.898 189 L HN 0.082 nan 8.230 nan 0.000 0.433 190 K N 0.034 120.314 120.400 -0.200 0.000 2.113 190 K HA -0.251 4.069 4.320 0.000 0.000 0.208 190 K C 2.195 178.872 176.600 0.129 0.000 1.047 190 K CA 1.465 57.851 56.287 0.166 0.000 0.928 190 K CB -0.124 32.456 32.500 0.133 0.000 0.716 190 K HN 0.188 nan 8.250 nan 0.000 0.446 191 K N 1.083 121.483 120.400 -0.000 0.000 2.031 191 K HA -0.066 4.254 4.320 0.000 0.000 0.205 191 K C 1.966 178.482 176.600 -0.140 0.000 1.049 191 K CA 0.970 57.230 56.287 -0.044 0.000 0.939 191 K CB 0.038 32.494 32.500 -0.073 0.000 0.717 191 K HN 0.074 nan 8.250 nan 0.000 0.438 192 L N -0.180 120.856 121.223 -0.312 0.000 2.291 192 L HA -0.051 4.289 4.340 0.000 0.000 0.214 192 L C 1.013 177.440 176.870 -0.737 0.000 1.120 192 L CA 0.771 55.213 54.840 -0.663 0.000 0.799 192 L CB 0.018 41.371 42.059 -1.176 0.000 0.925 192 L HN 0.092 nan 8.230 nan 0.000 0.446 193 F N -0.849 119.045 119.950 -0.093 0.000 2.724 193 F HA 0.446 4.973 4.527 0.000 0.000 0.310 193 F C 1.252 177.165 175.800 0.189 0.000 1.107 193 F CA -0.284 57.706 58.000 -0.016 0.000 1.218 193 F CB 0.006 38.975 39.000 -0.052 0.000 1.042 193 F HN -0.088 nan 8.300 nan 0.000 0.540 194 A N 0.447 123.422 122.820 0.258 0.000 2.511 194 A HA -0.336 3.984 4.320 0.000 0.000 0.297 194 A C 0.303 178.071 177.584 0.306 0.000 1.476 194 A CA 0.338 52.515 52.037 0.234 0.000 0.757 194 A CB -2.821 16.275 19.000 0.160 0.000 1.072 194 A HN 0.513 nan 8.150 nan 0.000 0.413 195 Y N 0.564 121.026 120.300 0.270 0.000 2.607 195 Y HA 0.362 4.912 4.550 0.000 0.000 0.348 195 Y C 0.758 176.686 175.900 0.047 0.000 1.261 195 Y CA 1.395 59.601 58.100 0.176 0.000 1.480 195 Y CB 0.393 39.030 38.460 0.296 0.000 1.358 195 Y HN 0.662 nan 8.280 nan 0.000 0.630 201 Y N 1.528 121.845 120.300 0.028 0.000 2.452 201 Y HA 0.334 4.884 4.550 0.000 0.000 0.323 201 Y C -0.703 175.231 175.900 0.056 0.000 1.244 201 Y CA -0.892 57.236 58.100 0.047 0.000 1.158 201 Y CB 1.763 40.300 38.460 0.129 0.000 1.332 201 Y HN 0.947 nan 8.280 nan 0.000 0.456 202 N N 2.141 121.017 118.700 0.294 0.000 2.499 202 N HA 0.255 4.995 4.740 0.000 0.000 0.281 202 N C -0.232 175.387 175.510 0.182 0.000 1.098 202 N CA -0.296 52.862 53.050 0.180 0.000 0.979 202 N CB 0.937 39.510 38.487 0.144 0.000 1.121 202 N HN 0.620 nan 8.380 nan 0.000 0.466 203 R N 1.822 122.415 120.500 0.155 0.000 3.179 203 R HA 0.204 4.544 4.340 0.000 0.000 0.317 203 R C -0.154 176.316 176.300 0.283 0.000 1.331 203 R CA -0.056 56.157 56.100 0.187 0.000 1.184 203 R CB -1.023 29.313 30.300 0.059 0.000 1.408 203 R HN 0.719 nan 8.270 nan 0.000 0.598 204 N N 0.289 119.141 118.700 0.253 0.000 2.406 204 N HA 0.111 4.851 4.740 0.000 0.000 0.265 204 N C -0.678 174.993 175.510 0.268 0.000 1.203 204 N CA 0.408 53.590 53.050 0.220 0.000 0.945 204 N CB 1.246 39.827 38.487 0.157 0.000 1.165 204 N HN 0.242 nan 8.380 nan 0.000 0.485 205 S N 0.792 116.644 115.700 0.253 0.000 2.543 205 S HA 0.443 4.913 4.470 0.000 0.000 0.271 205 S C -0.606 174.076 174.600 0.138 0.000 1.148 205 S CA -0.761 57.564 58.200 0.208 0.000 0.914 205 S CB 0.745 64.119 63.200 0.291 0.000 1.096 205 S HN 0.661 nan 8.310 nan 0.000 0.471 206 N N 2.198 120.942 118.700 0.074 0.000 2.171 206 N HA 0.069 4.809 4.740 0.000 0.000 0.212 206 N C -0.809 174.724 175.510 0.039 0.000 1.184 206 N CA -0.035 53.048 53.050 0.055 0.000 0.888 206 N CB 0.819 39.334 38.487 0.045 0.000 1.038 206 N HN 0.671 nan 8.380 nan 0.000 0.517 207 Y N 2.432 122.642 120.300 -0.151 0.000 2.313 207 Y HA 0.220 4.770 4.550 0.000 0.000 0.332 207 Y C 0.864 176.690 175.900 -0.123 0.000 1.071 207 Y CA 0.128 58.105 58.100 -0.204 0.000 1.169 207 Y CB 0.950 39.154 38.460 -0.427 0.000 1.192 207 Y HN -0.070 nan 8.280 nan 0.000 0.487 208 T N 1.531 115.683 114.554 -0.669 0.000 3.170 208 T HA 0.364 4.714 4.350 0.000 0.000 0.288 208 T C 0.665 175.032 174.700 -0.555 0.000 0.992 208 T CA 0.014 61.843 62.100 -0.451 0.000 0.909 208 T CB -0.288 68.478 68.868 -0.169 0.000 1.133 208 T HN 0.823 nan 8.240 nan 0.000 0.530 209 G N 0.681 108.784 108.800 -1.161 0.000 2.651 209 G HA2 0.435 4.395 3.960 0.000 0.000 0.260 209 G HA3 0.435 4.395 3.960 0.000 0.000 0.260 209 G C -1.239 173.588 174.900 -0.122 0.000 1.216 209 G CA -0.553 44.207 45.100 -0.567 0.000 0.913 209 G HN 0.357 nan 8.290 nan 0.000 0.535 210 Y N -0.426 119.847 120.300 -0.045 0.000 2.360 210 Y HA 0.637 5.187 4.550 0.000 0.000 0.337 210 Y C -0.110 175.834 175.900 0.074 0.000 1.039 210 Y CA -1.248 56.864 58.100 0.020 0.000 1.109 210 Y CB 1.211 39.620 38.460 -0.084 0.000 1.201 210 Y HN 0.291 nan 8.280 nan 0.000 0.458 211 I N 5.242 125.526 120.570 -0.476 0.000 2.466 211 I HA 0.337 4.507 4.170 0.000 0.000 0.289 211 I C -0.785 174.897 176.117 -0.724 0.000 1.026 211 I CA -0.601 60.422 61.300 -0.461 0.000 1.078 211 I CB 2.142 40.011 38.000 -0.217 0.000 1.249 211 I HN 0.546 nan 8.210 nan 0.000 0.429 212 T N 6.713 120.945 114.554 -0.538 0.000 2.797 212 T HA 0.648 4.998 4.350 0.000 0.000 0.279 212 T C -0.230 174.322 174.700 -0.246 0.000 0.991 212 T CA -0.404 61.468 62.100 -0.380 0.000 0.979 212 T CB 1.385 70.167 68.868 -0.145 0.000 0.943 212 T HN 0.266 nan 8.240 nan 0.000 0.444 213 I N 2.934 123.343 120.570 -0.269 0.000 2.436 213 I HA 0.405 4.575 4.170 0.000 0.000 0.289 213 I C -1.210 174.821 176.117 -0.143 0.000 1.010 213 I CA -1.045 60.184 61.300 -0.117 0.000 1.098 213 I CB 1.608 39.538 38.000 -0.117 0.000 1.266 213 I HN 0.596 nan 8.210 nan 0.000 0.434 214 Y N 5.707 126.101 120.300 0.157 0.000 2.328 214 Y HA 0.440 4.990 4.550 0.000 0.000 0.337 214 Y C -0.744 175.322 175.900 0.277 0.000 0.966 214 Y CA -0.588 57.638 58.100 0.210 0.000 1.136 214 Y CB 1.489 40.081 38.460 0.220 0.000 1.170 214 Y HN 0.374 nan 8.280 nan 0.000 0.470 215 Y N 2.552 122.970 120.300 0.197 0.000 2.327 215 Y HA 0.673 5.223 4.550 0.000 0.000 0.325 215 Y C -0.386 175.637 175.900 0.204 0.000 0.999 215 Y CA -1.891 56.334 58.100 0.208 0.000 1.195 215 Y CB 1.542 40.113 38.460 0.185 0.000 1.132 215 Y HN 0.669 nan 8.280 nan 0.000 0.455 216 G N 5.027 113.927 108.800 0.166 0.000 2.335 216 G HA2 0.591 4.551 3.960 0.000 0.000 0.316 216 G HA3 0.591 4.551 3.960 0.000 0.000 0.316 216 G C -1.132 173.693 174.900 -0.125 0.000 1.129 216 G CA -0.322 44.781 45.100 0.006 0.000 0.899 216 G HN 0.873 nan 8.290 nan 0.000 0.448 217 V N 0.606 120.446 119.914 -0.123 0.000 3.165 217 V HA 0.534 4.654 4.120 0.000 0.000 0.309 217 V C 0.857 176.950 176.094 -0.002 0.000 1.267 217 V CA -1.069 61.191 62.300 -0.066 0.000 1.067 217 V CB 1.064 32.800 31.823 -0.145 0.000 1.082 217 V HN 0.624 nan 8.190 nan 0.000 0.451 218 Y N 1.999 122.203 120.300 -0.160 0.000 2.133 218 Y HA 0.080 4.630 4.550 0.000 0.000 0.287 218 Y C 1.047 176.610 175.900 -0.562 0.000 1.134 218 Y CA 2.425 60.361 58.100 -0.273 0.000 1.133 218 Y CB 0.187 38.528 38.460 -0.198 0.000 0.987 218 Y HN 1.055 nan 8.280 nan 0.000 0.502 219 N N -2.346 116.136 118.700 -0.363 0.000 3.039 219 N HA 0.073 4.813 4.740 0.000 0.000 0.257 219 N C 0.322 175.227 175.510 -1.009 0.000 1.497 219 N CA -0.297 52.199 53.050 -0.925 0.000 0.861 219 N CB 0.218 38.361 38.487 -0.573 0.000 1.479 219 N HN 0.025 nan 8.380 nan 0.000 0.547 220 E N -0.346 119.020 120.200 -1.390 0.000 2.097 220 E HA -0.236 4.114 4.350 0.000 0.000 0.196 220 E C -0.102 176.287 176.600 -0.352 0.000 1.000 220 E CA 1.837 57.745 56.400 -0.819 0.000 0.804 220 E CB -0.236 29.142 29.700 -0.535 0.000 0.740 220 E HN 0.584 nan 8.360 nan 0.000 0.454 221 D N -0.672 119.561 120.400 -0.278 0.000 2.350 221 D HA -0.039 4.601 4.640 0.000 0.000 0.216 221 D C 1.179 177.402 176.300 -0.128 0.000 0.968 221 D CA 0.527 54.433 54.000 -0.158 0.000 0.894 221 D CB 0.055 40.783 40.800 -0.120 0.000 0.909 221 D HN -0.032 nan 8.370 nan 0.000 0.520 222 S N -0.384 115.232 115.700 -0.140 0.000 2.557 222 S HA 0.222 4.692 4.470 0.000 0.000 0.223 222 S C 0.734 175.316 174.600 -0.031 0.000 0.969 222 S CA -0.353 57.797 58.200 -0.084 0.000 0.927 222 S CB 0.421 63.584 63.200 -0.062 0.000 0.806 222 S HN 0.189 nan 8.310 nan 0.000 0.489 223 I N 2.933 123.496 120.570 -0.011 0.000 2.436 223 I HA 0.102 4.272 4.170 0.000 0.000 0.289 223 I C -0.244 175.991 176.117 0.197 0.000 1.083 223 I CA -0.046 61.335 61.300 0.135 0.000 1.372 223 I CB 0.406 38.488 38.000 0.136 0.000 1.408 223 I HN 0.025 nan 8.210 nan 0.000 0.516 224 L N 7.794 129.225 121.223 0.346 0.000 2.349 224 L HA 0.203 4.543 4.340 0.000 0.000 0.275 224 L C -0.246 176.743 176.870 0.199 0.000 1.115 224 L CA -0.573 54.342 54.840 0.124 0.000 0.820 224 L CB -0.028 42.078 42.059 0.078 0.000 1.135 224 L HN 0.552 nan 8.230 nan 0.000 0.445 225 Y N 0.913 121.283 120.300 0.117 0.000 3.689 225 Y HA -0.236 4.314 4.550 0.000 0.000 0.221 225 Y C 0.969 176.946 175.900 0.128 0.000 1.247 225 Y CA 0.443 58.590 58.100 0.078 0.000 1.671 225 Y CB -1.788 36.703 38.460 0.051 0.000 1.521 225 Y HN 0.513 nan 8.280 nan 0.000 0.632 226 L N 0.916 122.268 121.223 0.215 0.000 2.043 226 L HA -0.220 4.120 4.340 0.000 0.000 0.212 226 L C 1.829 178.814 176.870 0.192 0.000 1.075 226 L CA 2.445 57.407 54.840 0.203 0.000 0.752 226 L CB -0.458 41.654 42.059 0.089 0.000 0.891 226 L HN 0.386 nan 8.230 nan 0.000 0.432 227 N N -0.289 118.500 118.700 0.149 0.000 2.244 227 N HA -0.160 4.580 4.740 0.000 0.000 0.183 227 N C 1.742 177.342 175.510 0.151 0.000 1.016 227 N CA 1.276 54.408 53.050 0.136 0.000 0.866 227 N CB -0.053 38.493 38.487 0.097 0.000 0.980 227 N HN 0.481 nan 8.380 nan 0.000 0.430 228 E N 0.560 120.847 120.200 0.145 0.000 2.107 228 E HA 0.053 4.403 4.350 0.000 0.000 0.191 228 E C 2.051 178.812 176.600 0.267 0.000 0.982 228 E CA 0.363 56.806 56.400 0.072 0.000 0.809 228 E CB -0.102 29.608 29.700 0.018 0.000 0.756 228 E HN 0.264 nan 8.360 nan 0.000 0.459 229 L N 0.667 122.078 121.223 0.314 0.000 2.072 229 L HA -0.139 4.201 4.340 0.000 0.000 0.205 229 L C 2.255 179.315 176.870 0.316 0.000 1.079 229 L CA 0.872 55.925 54.840 0.354 0.000 0.752 229 L CB -0.226 42.075 42.059 0.403 0.000 0.906 229 L HN 0.088 nan 8.230 nan 0.000 0.436 230 E N -0.352 120.019 120.200 0.285 0.000 2.051 230 E HA -0.271 4.079 4.350 0.000 0.000 0.192 230 E C 1.941 178.627 176.600 0.145 0.000 0.991 230 E CA 1.441 57.968 56.400 0.213 0.000 0.799 230 E CB -0.531 29.274 29.700 0.176 0.000 0.748 230 E HN 0.429 nan 8.360 nan 0.000 0.449 231 Y N 0.569 120.876 120.300 0.012 0.000 2.040 231 Y HA -0.308 4.242 4.550 0.000 0.000 0.275 231 Y C 2.268 178.091 175.900 -0.127 0.000 1.171 231 Y CA 2.052 60.091 58.100 -0.101 0.000 1.123 231 Y CB -0.715 37.616 38.460 -0.216 0.000 0.963 231 Y HN -0.024 nan 8.280 nan 0.000 0.493 232 F N 0.239 120.270 119.950 0.135 0.000 2.102 232 F HA -0.288 4.239 4.527 0.000 0.000 0.298 232 F C 2.807 178.539 175.800 -0.112 0.000 1.105 232 F CA 1.824 59.819 58.000 -0.009 0.000 1.239 232 F CB -0.699 38.277 39.000 -0.040 0.000 0.991 232 F HN 0.167 nan 8.300 nan 0.000 0.474 233 Q N 0.830 120.695 119.800 0.109 0.000 2.084 233 Q HA -0.214 4.126 4.340 0.000 0.000 0.202 233 Q C 1.976 177.957 176.000 -0.031 0.000 0.978 233 Q CA 1.742 57.559 55.803 0.024 0.000 0.844 233 Q CB -0.082 28.677 28.738 0.036 0.000 0.898 233 Q HN 0.317 nan 8.270 nan 0.000 0.426 234 K N -0.676 119.679 120.400 -0.075 0.000 2.116 234 K HA -0.016 4.304 4.320 0.000 0.000 0.203 234 K C 2.074 178.520 176.600 -0.256 0.000 1.052 234 K CA 1.060 57.272 56.287 -0.125 0.000 0.952 234 K CB 0.088 32.535 32.500 -0.089 0.000 0.729 234 K HN 0.270 nan 8.250 nan 0.000 0.446 235 M N -0.243 119.079 119.600 -0.464 0.000 2.229 235 M HA -0.082 4.398 4.480 0.000 0.000 0.264 235 M C 0.267 176.048 176.300 -0.865 0.000 1.063 235 M CA 1.544 56.388 55.300 -0.761 0.000 1.114 235 M CB -0.125 31.765 32.600 -1.183 0.000 1.387 235 M HN 0.037 nan 8.290 nan 0.000 0.420 236 Y N -0.437 119.757 120.300 -0.177 0.000 2.495 236 Y HA 0.287 4.837 4.550 0.000 0.000 0.362 236 Y C -1.592 174.283 175.900 -0.042 0.000 0.956 236 Y CA -2.062 55.984 58.100 -0.090 0.000 1.127 236 Y CB -0.174 38.185 38.460 -0.170 0.000 1.173 236 Y HN 0.126 nan 8.280 nan 0.000 0.639 237 P HA -0.086 nan 4.420 nan 0.000 0.226 237 P C 0.496 177.861 177.300 0.109 0.000 1.153 237 P CA 1.267 64.395 63.100 0.048 0.000 0.777 237 P CB 0.586 32.291 31.700 0.009 0.000 0.794 238 N N -0.295 118.490 118.700 0.142 0.000 2.353 238 N HA 0.025 4.765 4.740 0.000 0.000 0.185 238 N C 0.942 176.624 175.510 0.287 0.000 1.098 238 N CA 0.471 53.621 53.050 0.166 0.000 0.872 238 N CB -0.084 38.471 38.487 0.113 0.000 0.970 238 N HN 0.275 nan 8.380 nan 0.000 0.467 239 N N -0.150 118.739 118.700 0.315 0.000 2.317 239 N HA 0.233 4.973 4.740 0.000 0.000 0.199 239 N C 0.061 175.675 175.510 0.174 0.000 1.145 239 N CA -0.035 53.239 53.050 0.372 0.000 0.882 239 N CB 1.681 40.439 38.487 0.452 0.000 1.113 239 N HN 0.144 nan 8.380 nan 0.000 0.486 240 I N -1.318 119.283 120.570 0.052 0.000 2.582 240 I HA 0.412 4.582 4.170 0.000 0.000 0.292 240 I C -1.903 174.114 176.117 -0.166 0.000 1.066 240 I CA -0.787 60.418 61.300 -0.159 0.000 1.053 240 I CB 2.220 40.147 38.000 -0.122 0.000 1.241 240 I HN -0.109 nan 8.210 nan 0.000 0.421 241 N N 7.465 125.970 118.700 -0.324 0.000 2.430 241 N HA 0.514 5.254 4.740 0.000 0.000 0.290 241 N C -1.679 173.509 175.510 -0.537 0.000 1.063 241 N CA -0.618 52.234 53.050 -0.330 0.000 0.883 241 N CB 1.850 40.200 38.487 -0.228 0.000 1.465 241 N HN 0.566 nan 8.380 nan 0.000 0.493 242 I N 3.433 123.676 120.570 -0.545 0.000 2.378 242 I HA 0.241 4.411 4.170 0.000 0.000 0.291 242 I C -0.385 175.240 176.117 -0.821 0.000 0.992 242 I CA -0.759 60.145 61.300 -0.661 0.000 1.154 242 I CB 1.253 38.897 38.000 -0.593 0.000 1.315 242 I HN 0.387 nan 8.210 nan 0.000 0.448 243 H N 6.751 125.528 119.070 -0.488 0.000 2.685 243 H HA 0.282 4.838 4.556 0.000 0.000 0.286 243 H C -0.957 174.212 175.328 -0.265 0.000 1.102 243 H CA -0.438 55.395 56.048 -0.357 0.000 1.254 243 H CB 0.194 29.701 29.762 -0.424 0.000 1.397 243 H HN 0.432 nan 8.280 nan 0.000 0.473 244 Y N 1.490 121.772 120.300 -0.030 0.000 2.346 244 Y HA 0.245 4.795 4.550 0.000 0.000 0.330 244 Y C 0.673 176.311 175.900 -0.436 0.000 1.178 244 Y CA -0.475 57.496 58.100 -0.215 0.000 1.331 244 Y CB 1.077 39.355 38.460 -0.303 0.000 1.253 244 Y HN 0.229 nan 8.280 nan 0.000 0.529 245 V N 4.541 124.244 119.914 -0.352 0.000 2.577 245 V HA 0.390 4.510 4.120 0.000 0.000 0.303 245 V C -0.884 174.937 176.094 -0.455 0.000 1.042 245 V CA -1.335 60.761 62.300 -0.341 0.000 0.872 245 V CB 1.414 33.221 31.823 -0.027 0.000 0.998 245 V HN 0.539 nan 8.190 nan 0.000 0.423 246 F N 2.374 122.230 119.950 -0.156 0.000 2.449 246 F HA 0.382 4.909 4.527 0.000 0.000 0.342 246 F C 1.324 176.745 175.800 -0.633 0.000 1.127 246 F CA -0.571 57.162 58.000 -0.444 0.000 0.975 246 F CB 2.373 41.039 39.000 -0.558 0.000 1.146 246 F HN 0.592 nan 8.300 nan 0.000 0.444 247 S N 1.844 117.203 115.700 -0.568 0.000 2.441 247 S HA -0.056 4.414 4.470 0.000 0.000 0.224 247 S C 0.629 174.887 174.600 -0.570 0.000 1.043 247 S CA 0.376 58.049 58.200 -0.879 0.000 0.948 247 S CB -0.508 62.420 63.200 -0.452 0.000 0.810 247 S HN 0.740 nan 8.310 nan 0.000 0.504 248 Y N 1.073 120.908 120.300 -0.775 0.000 4.604 248 Y HA -0.204 4.346 4.550 0.000 0.000 0.230 248 Y C 0.156 175.606 175.900 -0.750 0.000 1.066 248 Y CA 0.882 58.257 58.100 -1.208 0.000 1.990 248 Y CB -2.268 35.810 38.460 -0.637 0.000 1.619 248 Y HN 0.336 nan 8.280 nan 0.000 0.649 249 K N 0.367 120.625 120.400 -0.238 0.000 2.270 249 K HA 0.362 4.682 4.320 0.000 0.000 0.255 249 K C 0.526 177.309 176.600 0.305 0.000 0.936 249 K CA -0.714 55.652 56.287 0.132 0.000 0.809 249 K CB 1.351 33.930 32.500 0.132 0.000 1.131 249 K HN 0.163 nan 8.250 nan 0.000 0.427 250 Q N 0.694 120.673 119.800 0.299 0.000 2.425 250 Q HA 0.016 4.356 4.340 0.000 0.000 0.204 250 Q C -0.507 175.535 176.000 0.070 0.000 0.933 250 Q CA 0.270 56.170 55.803 0.162 0.000 0.939 250 Q CB -0.016 28.747 28.738 0.042 0.000 1.044 250 Q HN 0.471 nan 8.270 nan 0.000 0.513 251 N N 0.591 119.336 118.700 0.075 0.000 2.468 251 N HA 0.003 4.743 4.740 0.000 0.000 0.265 251 N C 0.326 175.829 175.510 -0.011 0.000 1.199 251 N CA 0.157 53.221 53.050 0.023 0.000 0.928 251 N CB 1.006 39.519 38.487 0.043 0.000 1.059 251 N HN -0.105 nan 8.380 nan 0.000 0.467 252 S N 1.112 116.726 115.700 -0.144 0.000 2.387 252 S HA -0.150 4.320 4.470 0.000 0.000 0.226 252 S C 1.288 175.799 174.600 -0.148 0.000 1.026 252 S CA 0.733 58.768 58.200 -0.275 0.000 0.972 252 S CB -0.198 62.486 63.200 -0.860 0.000 0.814 252 S HN 0.704 nan 8.310 nan 0.000 0.477 253 D N 1.735 122.075 120.400 -0.099 0.000 2.104 253 D HA -0.087 4.553 4.640 0.000 0.000 0.194 253 D C 1.966 178.330 176.300 0.107 0.000 0.994 253 D CA 1.440 55.471 54.000 0.052 0.000 0.830 253 D CB -0.288 40.539 40.800 0.045 0.000 0.959 253 D HN 0.317 nan 8.370 nan 0.000 0.452 254 A N -0.717 122.168 122.820 0.108 0.000 1.873 254 A HA -0.137 4.183 4.320 0.000 0.000 0.215 254 A C 2.399 180.200 177.584 0.362 0.000 1.186 254 A CA 2.259 54.414 52.037 0.196 0.000 0.616 254 A CB -1.094 18.026 19.000 0.199 0.000 0.823 254 A HN 0.307 nan 8.150 nan 0.000 0.442 255 T N 0.964 115.681 114.554 0.272 0.000 2.699 255 T HA -0.179 4.171 4.350 0.000 0.000 0.268 255 T C 2.261 177.114 174.700 0.254 0.000 1.036 255 T CA 2.136 64.390 62.100 0.257 0.000 1.147 255 T CB -0.477 68.465 68.868 0.123 0.000 0.862 255 T HN 0.774 nan 8.240 nan 0.000 0.446 256 S N 0.966 116.786 115.700 0.200 0.000 2.423 256 S HA -0.033 4.437 4.470 0.000 0.000 0.231 256 S C 1.770 176.452 174.600 0.138 0.000 1.014 256 S CA 0.463 58.764 58.200 0.167 0.000 0.965 256 S CB -0.820 62.482 63.200 0.171 0.000 0.785 256 S HN 0.493 nan 8.310 nan 0.000 0.495 257 F N 1.776 121.753 119.950 0.046 0.000 2.134 257 F HA -0.027 4.500 4.527 -0.000 0.000 0.299 257 F C 2.037 177.793 175.800 -0.074 0.000 1.097 257 F CA 1.094 59.060 58.000 -0.056 0.000 1.264 257 F CB -0.474 38.438 39.000 -0.145 0.000 1.001 257 F HN 0.091 nan 8.300 nan 0.000 0.479 258 Y N -0.552 119.813 120.300 0.109 0.000 2.256 258 Y HA -0.236 4.314 4.550 0.000 0.000 0.288 258 Y C 2.438 178.295 175.900 -0.072 0.000 1.155 258 Y CA 1.573 59.690 58.100 0.029 0.000 1.203 258 Y CB -0.815 37.697 38.460 0.086 0.000 0.980 258 Y HN -0.085 nan 8.280 nan 0.000 0.530 259 V N 0.397 120.369 119.914 0.095 0.000 2.379 259 V HA -0.315 3.805 4.120 0.000 0.000 0.245 259 V C 2.275 178.283 176.094 -0.143 0.000 1.044 259 V CA 2.145 64.464 62.300 0.031 0.000 1.036 259 V CB -0.761 31.114 31.823 0.086 0.000 0.664 259 V HN 0.523 nan 8.190 nan 0.000 0.453 260 Q N 0.307 119.958 119.800 -0.250 0.000 2.167 260 Q HA -0.251 4.089 4.340 0.000 0.000 0.202 260 Q C 1.760 177.504 176.000 -0.427 0.000 0.970 260 Q CA 2.290 57.869 55.803 -0.374 0.000 0.855 260 Q CB -0.453 28.064 28.738 -0.368 0.000 0.911 260 Q HN 0.591 nan 8.270 nan 0.000 0.438 261 D N 0.483 120.561 120.400 -0.536 0.000 2.117 261 D HA -0.165 4.475 4.640 0.000 0.000 0.198 261 D C 1.765 178.004 176.300 -0.101 0.000 0.982 261 D CA 1.132 54.905 54.000 -0.378 0.000 0.828 261 D CB 0.053 40.603 40.800 -0.416 0.000 0.967 261 D HN 0.251 nan 8.370 nan 0.000 0.464 262 E N 0.071 120.229 120.200 -0.070 0.000 2.077 262 E HA -0.133 4.217 4.350 0.000 0.000 0.193 262 E C 2.418 178.996 176.600 -0.036 0.000 0.989 262 E CA 0.569 56.981 56.400 0.019 0.000 0.800 262 E CB -0.223 29.556 29.700 0.132 0.000 0.746 262 E HN 0.488 nan 8.360 nan 0.000 0.452 263 I N 0.114 120.516 120.570 -0.280 0.000 2.315 263 I HA -0.278 3.892 4.170 0.000 0.000 0.248 263 I C 2.438 178.372 176.117 -0.305 0.000 1.117 263 I CA 0.939 61.913 61.300 -0.545 0.000 1.404 263 I CB -0.339 37.084 38.000 -0.961 0.000 1.071 263 I HN 0.075 nan 8.210 nan 0.000 0.419 264 Y N 2.228 122.336 120.300 -0.319 0.000 2.181 264 Y HA -0.249 4.301 4.550 0.000 0.000 0.288 264 Y C 2.389 178.212 175.900 -0.129 0.000 1.146 264 Y CA 1.642 59.606 58.100 -0.226 0.000 1.164 264 Y CB -0.134 38.188 38.460 -0.230 0.000 0.982 264 Y HN -0.013 nan 8.280 nan 0.000 0.515 265 K N -0.037 120.334 120.400 -0.048 0.000 2.209 265 K HA -0.119 4.201 4.320 0.000 0.000 0.204 265 K C 1.088 177.628 176.600 -0.100 0.000 1.048 265 K CA 1.426 57.672 56.287 -0.069 0.000 0.940 265 K CB -0.103 32.407 32.500 0.017 0.000 0.729 265 K HN 0.289 nan 8.250 nan 0.000 0.451 266 R N 0.319 120.770 120.500 -0.081 0.000 2.700 266 R HA 0.137 4.477 4.340 0.000 0.000 0.377 266 R C 1.170 177.483 176.300 0.022 0.000 1.130 266 R CA -0.147 55.948 56.100 -0.009 0.000 1.055 266 R CB 0.458 30.784 30.300 0.043 0.000 1.387 266 R HN 0.026 nan 8.270 nan 0.000 0.580 267 K N 0.535 120.878 120.400 -0.096 0.000 2.002 267 K HA -0.120 4.200 4.320 0.000 0.000 0.209 267 K C 1.097 177.732 176.600 0.060 0.000 1.048 267 K CA 1.872 58.112 56.287 -0.079 0.000 0.930 267 K CB 0.134 32.495 32.500 -0.232 0.000 0.714 267 K HN 0.073 nan 8.250 nan 0.000 0.438 268 T N 1.196 115.760 114.554 0.018 0.000 2.635 268 T HA -0.165 4.185 4.350 0.000 0.000 0.267 268 T C 1.587 176.353 174.700 0.110 0.000 1.040 268 T CA 1.960 64.094 62.100 0.056 0.000 1.156 268 T CB -0.287 68.593 68.868 0.021 0.000 0.863 268 T HN 0.345 nan 8.240 nan 0.000 0.430 269 E N 0.345 120.614 120.200 0.114 0.000 2.077 269 E HA -0.032 4.318 4.350 0.000 0.000 0.193 269 E C 1.694 178.406 176.600 0.188 0.000 0.989 269 E CA 0.776 57.253 56.400 0.130 0.000 0.800 269 E CB -0.446 29.326 29.700 0.121 0.000 0.746 269 E HN 0.531 nan 8.360 nan 0.000 0.452 270 F N 0.604 120.612 119.950 0.096 0.000 2.075 270 F HA -0.182 4.345 4.527 -0.000 0.000 0.297 270 F C 1.775 177.664 175.800 0.149 0.000 1.113 270 F CA 1.384 59.461 58.000 0.128 0.000 1.218 270 F CB -0.067 38.972 39.000 0.064 0.000 0.984 270 F HN -0.041 nan 8.300 nan 0.000 0.472 271 L N 0.116 121.570 121.223 0.386 0.000 2.093 271 L HA -0.235 4.105 4.340 0.000 0.000 0.208 271 L C 2.210 179.211 176.870 0.218 0.000 1.085 271 L CA 0.968 55.998 54.840 0.317 0.000 0.755 271 L CB -0.849 41.370 42.059 0.268 0.000 0.904 271 L HN 0.175 nan 8.230 nan 0.000 0.435 272 N N 0.204 119.008 118.700 0.173 0.000 2.104 272 N HA -0.163 4.577 4.740 0.000 0.000 0.190 272 N C 1.949 177.583 175.510 0.207 0.000 1.024 272 N CA 1.274 54.425 53.050 0.168 0.000 0.853 272 N CB -0.261 38.316 38.487 0.151 0.000 1.008 272 N HN 0.294 nan 8.380 nan 0.000 0.424 273 L N -0.531 120.760 121.223 0.114 0.000 2.005 273 L HA -0.145 4.195 4.340 0.000 0.000 0.207 273 L C 2.213 179.147 176.870 0.106 0.000 1.072 273 L CA 0.990 55.864 54.840 0.057 0.000 0.744 273 L CB -0.393 41.627 42.059 -0.064 0.000 0.895 273 L HN 0.047 nan 8.230 nan 0.000 0.433 274 F N 0.965 120.850 119.950 -0.110 0.000 2.075 274 F HA -0.221 4.306 4.527 -0.000 0.000 0.297 274 F C 2.462 178.263 175.800 0.002 0.000 1.113 274 F CA 1.698 59.647 58.000 -0.084 0.000 1.218 274 F CB -0.341 38.599 39.000 -0.100 0.000 0.984 274 F HN 0.111 nan 8.300 nan 0.000 0.472 275 N N 0.425 119.120 118.700 -0.009 0.000 2.148 275 N HA -0.127 4.613 4.740 0.000 0.000 0.186 275 N C 1.427 176.880 175.510 -0.096 0.000 1.031 275 N CA 1.556 54.538 53.050 -0.112 0.000 0.848 275 N CB -0.768 37.737 38.487 0.031 0.000 1.005 275 N HN 0.287 nan 8.380 nan 0.000 0.427 276 N N 0.169 118.870 118.700 0.002 0.000 2.207 276 N HA -0.045 4.695 4.740 0.000 0.000 0.182 276 N C 1.003 176.436 175.510 -0.129 0.000 1.020 276 N CA 0.741 53.757 53.050 -0.056 0.000 0.858 276 N CB -0.438 38.030 38.487 -0.032 0.000 0.991 276 N HN 0.302 nan 8.380 nan 0.000 0.427 277 Y N 1.556 121.804 120.300 -0.087 0.000 2.471 277 Y HA 0.185 4.735 4.550 0.000 0.000 0.286 277 Y C 0.010 175.834 175.900 -0.127 0.000 1.188 277 Y CA -0.098 57.948 58.100 -0.089 0.000 1.286 277 Y CB -0.063 38.365 38.460 -0.053 0.000 1.072 277 Y HN -0.130 nan 8.280 nan 0.000 0.517 278 K N -1.485 118.876 120.400 -0.065 0.000 3.150 278 K HA -0.234 4.086 4.320 0.000 0.000 0.267 278 K C -0.317 176.195 176.600 -0.147 0.000 1.028 278 K CA 0.363 56.560 56.287 -0.151 0.000 0.753 278 K CB -2.632 29.785 32.500 -0.139 0.000 1.288 278 K HN 0.282 nan 8.250 nan 0.000 0.473 279 C N 1.737 120.968 119.300 -0.115 0.000 2.652 279 C HA 0.131 4.591 4.460 0.000 0.000 0.412 279 C C 1.132 176.139 174.990 0.028 0.000 1.294 279 C CA -0.472 58.510 59.018 -0.059 0.000 2.127 279 C CB 0.326 28.094 27.740 0.047 0.000 2.691 279 C HN 0.274 nan 8.230 nan 0.000 0.615 280 E N 2.377 122.600 120.200 0.039 0.000 2.167 280 E HA 0.297 4.647 4.350 0.000 0.000 0.284 280 E C -0.600 176.301 176.600 0.503 0.000 1.016 280 E CA -0.288 56.298 56.400 0.310 0.000 0.817 280 E CB 1.392 31.351 29.700 0.432 0.000 1.080 280 E HN 0.501 nan 8.360 nan 0.000 0.397 281 L N 4.444 125.946 121.223 0.464 0.000 2.276 281 L HA 0.294 4.634 4.340 0.000 0.000 0.286 281 L C -1.395 175.723 176.870 0.413 0.000 1.061 281 L CA -0.352 54.735 54.840 0.412 0.000 0.807 281 L CB 0.254 42.427 42.059 0.191 0.000 1.177 281 L HN 0.304 nan 8.230 nan 0.000 0.429 282 Y N 5.244 125.867 120.300 0.539 0.000 2.409 282 Y HA 0.640 5.190 4.550 0.000 0.000 0.343 282 Y C -0.320 175.995 175.900 0.690 0.000 0.973 282 Y CA -0.586 57.914 58.100 0.667 0.000 1.064 282 Y CB 1.744 40.626 38.460 0.703 0.000 1.207 282 Y HN 0.396 nan 8.280 nan 0.000 0.452 283 I N 3.064 124.120 120.570 0.809 0.000 2.498 283 I HA 0.551 4.721 4.170 0.000 0.000 0.290 283 I C -1.089 175.277 176.117 0.416 0.000 1.032 283 I CA -0.659 60.966 61.300 0.542 0.000 1.073 283 I CB 1.843 40.020 38.000 0.296 0.000 1.251 283 I HN 0.589 nan 8.210 nan 0.000 0.426 284 C N 4.795 124.267 119.300 0.287 0.000 2.891 284 C HA 0.940 5.400 4.460 0.000 0.000 0.342 284 C C 0.103 175.058 174.990 -0.058 0.000 1.126 284 C CA 0.641 59.647 59.018 -0.022 0.000 1.322 284 C CB 0.622 28.251 27.740 -0.186 0.000 1.763 284 C HN 1.167 nan 8.230 nan 0.000 0.491 285 G N 3.319 111.910 108.800 -0.349 0.000 2.270 285 G HA2 0.133 4.093 3.960 0.000 0.000 0.268 285 G HA3 0.133 4.093 3.960 0.000 0.000 0.268 285 G C -0.723 173.783 174.900 -0.656 0.000 1.312 285 G CA -0.242 44.555 45.100 -0.504 0.000 1.050 285 G HN 1.291 nan 8.290 nan 0.000 0.474 286 H N 2.005 120.847 119.070 -0.380 0.000 3.064 286 H HA 0.033 4.589 4.556 0.000 0.000 0.329 286 H C 2.151 177.430 175.328 -0.082 0.000 1.020 286 H CA 1.362 57.302 56.048 -0.180 0.000 1.402 286 H CB 0.849 30.599 29.762 -0.020 0.000 1.379 286 H HN 0.718 nan 8.280 nan 0.000 0.594 287 K N 1.840 121.958 120.400 -0.470 0.000 2.293 287 K HA -0.191 4.129 4.320 0.000 0.000 0.204 287 K C 1.773 178.432 176.600 0.097 0.000 1.045 287 K CA 1.797 57.981 56.287 -0.172 0.000 0.933 287 K CB -0.121 32.300 32.500 -0.132 0.000 0.736 287 K HN 0.495 nan 8.250 nan 0.000 0.463 288 S N 1.421 117.203 115.700 0.136 0.000 2.423 288 S HA -0.103 4.367 4.470 0.000 0.000 0.231 288 S C 1.981 176.745 174.600 0.273 0.000 1.014 288 S CA 1.045 59.428 58.200 0.307 0.000 0.965 288 S CB -0.702 62.729 63.200 0.386 0.000 0.785 288 S HN 0.450 nan 8.310 nan 0.000 0.495 289 I N 1.394 122.085 120.570 0.201 0.000 2.439 289 I HA -0.047 4.123 4.170 0.000 0.000 0.251 289 I C 2.854 179.028 176.117 0.095 0.000 1.139 289 I CA 1.114 62.497 61.300 0.138 0.000 1.438 289 I CB -0.490 37.586 38.000 0.127 0.000 1.085 289 I HN 0.210 nan 8.210 nan 0.000 0.427 290 R N 1.039 121.574 120.500 0.060 0.000 2.083 290 R HA -0.218 4.122 4.340 0.000 0.000 0.237 290 R C 2.445 178.687 176.300 -0.097 0.000 1.137 290 R CA 2.102 58.164 56.100 -0.063 0.000 0.951 290 R CB -0.429 29.745 30.300 -0.209 0.000 0.851 290 R HN 0.305 nan 8.270 nan 0.000 0.434 291 Y N 0.413 120.714 120.300 0.002 0.000 2.200 291 Y HA -0.139 4.411 4.550 0.000 0.000 0.290 291 Y C 2.463 178.345 175.900 -0.030 0.000 1.137 291 Y CA 1.602 59.696 58.100 -0.011 0.000 1.163 291 Y CB -0.136 38.325 38.460 0.001 0.000 0.988 291 Y HN 0.040 nan 8.280 nan 0.000 0.518 292 K N -0.309 120.177 120.400 0.144 0.000 2.057 292 K HA -0.125 4.195 4.320 0.000 0.000 0.207 292 K C 1.999 178.561 176.600 -0.063 0.000 1.049 292 K CA 1.478 57.785 56.287 0.034 0.000 0.931 292 K CB -0.430 32.090 32.500 0.033 0.000 0.714 292 K HN 0.070 nan 8.250 nan 0.000 0.440 293 V N 0.988 120.862 119.914 -0.067 0.000 2.427 293 V HA -0.221 3.899 4.120 0.000 0.000 0.248 293 V C 2.148 178.160 176.094 -0.137 0.000 1.051 293 V CA 1.302 63.523 62.300 -0.132 0.000 1.048 293 V CB -0.331 31.454 31.823 -0.063 0.000 0.666 293 V HN 0.350 nan 8.190 nan 0.000 0.456 294 M N -0.432 119.103 119.600 -0.109 0.000 2.229 294 M HA -0.127 4.353 4.480 0.000 0.000 0.264 294 M C 1.860 178.040 176.300 -0.200 0.000 1.063 294 M CA 1.423 56.627 55.300 -0.160 0.000 1.114 294 M CB -1.340 31.173 32.600 -0.146 0.000 1.387 294 M HN 0.309 nan 8.290 nan 0.000 0.420 295 D N 0.440 120.765 120.400 -0.125 0.000 2.178 295 D HA -0.064 4.576 4.640 0.000 0.000 0.201 295 D C 2.000 178.225 176.300 -0.125 0.000 0.980 295 D CA 1.000 54.934 54.000 -0.109 0.000 0.842 295 D CB -0.131 40.638 40.800 -0.052 0.000 0.948 295 D HN 0.354 nan 8.370 nan 0.000 0.472 296 I N -0.121 120.359 120.570 -0.151 0.000 2.617 296 I HA -0.129 4.041 4.170 0.000 0.000 0.256 296 I C 2.026 178.066 176.117 -0.127 0.000 1.167 296 I CA 0.478 61.684 61.300 -0.157 0.000 1.469 296 I CB 0.087 37.915 38.000 -0.287 0.000 1.098 296 I HN -0.002 nan 8.210 nan 0.000 0.436 297 L N 0.020 121.145 121.223 -0.164 0.000 2.209 297 L HA -0.005 4.335 4.340 0.000 0.000 0.207 297 L C 1.140 177.820 176.870 -0.318 0.000 1.094 297 L CA 0.851 55.610 54.840 -0.136 0.000 0.790 297 L CB -0.252 41.719 42.059 -0.148 0.000 0.932 297 L HN 0.133 nan 8.230 nan 0.000 0.447 303 F N 3.250 123.237 119.950 0.061 0.000 2.347 303 F HA 0.500 5.027 4.527 0.000 0.000 0.366 303 F C -0.717 175.123 175.800 0.066 0.000 1.107 303 F CA -0.461 57.589 58.000 0.083 0.000 1.058 303 F CB 0.859 39.907 39.000 0.079 0.000 1.236 303 F HN 0.615 nan 8.300 nan 0.000 0.456 304 D N 3.932 124.142 120.400 -0.317 0.000 2.393 304 D HA 0.061 4.701 4.640 0.000 0.000 0.246 304 D C 0.267 176.252 176.300 -0.524 0.000 1.275 304 D CA 0.033 53.851 54.000 -0.303 0.000 0.979 304 D CB 0.767 41.454 40.800 -0.189 0.000 1.101 304 D HN 0.689 nan 8.370 nan 0.000 0.505 305 E N -0.688 119.345 120.200 -0.279 0.000 2.526 305 E HA 0.045 4.395 4.350 0.000 0.000 0.208 305 E C 0.687 177.191 176.600 -0.160 0.000 0.997 305 E CA 0.021 56.288 56.400 -0.222 0.000 0.961 305 E CB 0.555 30.198 29.700 -0.096 0.000 1.030 305 E HN 0.160 nan 8.360 nan 0.000 0.483 306 K N 0.306 120.608 120.400 -0.163 0.000 2.358 306 K HA 0.142 4.462 4.320 0.000 0.000 0.197 306 K C 1.323 177.838 176.600 -0.141 0.000 1.025 306 K CA 0.052 56.264 56.287 -0.125 0.000 1.104 306 K CB 0.449 32.888 32.500 -0.102 0.000 0.855 306 K HN -0.080 nan 8.250 nan 0.000 0.531 307 K N 0.745 121.030 120.400 -0.192 0.000 2.228 307 K HA -0.010 4.310 4.320 0.000 0.000 0.202 307 K C 1.532 178.157 176.600 0.040 0.000 1.051 307 K CA 0.702 56.918 56.287 -0.118 0.000 0.960 307 K CB 0.205 32.627 32.500 -0.130 0.000 0.743 307 K HN 0.001 nan 8.250 nan 0.000 0.458 308 K N 1.098 121.460 120.400 -0.064 0.000 2.280 308 K HA -0.087 4.233 4.320 0.000 0.000 0.202 308 K C 1.671 178.258 176.600 -0.021 0.000 1.047 308 K CA 0.907 57.203 56.287 0.016 0.000 0.942 308 K CB 0.123 32.622 32.500 -0.002 0.000 0.739 308 K HN 0.083 nan 8.250 nan 0.000 0.457 309 K N 0.362 120.730 120.400 -0.054 0.000 2.209 309 K HA -0.113 4.207 4.320 0.000 0.000 0.204 309 K C 1.428 177.939 176.600 -0.149 0.000 1.048 309 K CA 1.031 57.263 56.287 -0.091 0.000 0.940 309 K CB 0.055 32.513 32.500 -0.070 0.000 0.729 309 K HN 0.099 nan 8.250 nan 0.000 0.451 310 R N 0.603 121.071 120.500 -0.053 0.000 2.426 310 R HA 0.129 4.469 4.340 0.000 0.000 0.263 310 R C -0.470 175.870 176.300 0.068 0.000 0.961 310 R CA -0.112 55.998 56.100 0.016 0.000 1.086 310 R CB 0.738 31.087 30.300 0.081 0.000 1.186 310 R HN -0.138 nan 8.270 nan 0.000 0.537 311 V N 2.549 122.413 119.914 -0.084 0.000 2.313 311 V HA 0.188 4.308 4.120 0.000 0.000 0.278 311 V C -0.200 175.780 176.094 -0.191 0.000 1.017 311 V CA -0.733 61.553 62.300 -0.024 0.000 0.823 311 V CB 0.980 32.849 31.823 0.077 0.000 1.010 311 V HN 0.283 nan 8.190 nan 0.000 0.443 312 H N 3.650 122.708 119.070 -0.020 0.000 2.476 312 H HA 0.602 5.158 4.556 0.000 0.000 0.328 312 H C -0.802 174.756 175.328 0.383 0.000 1.073 312 H CA -0.476 55.606 56.048 0.056 0.000 1.229 312 H CB 2.327 31.846 29.762 -0.405 0.000 1.432 312 H HN 0.395 nan 8.280 nan 0.000 0.477 313 V N 2.863 123.055 119.914 0.462 0.000 2.604 313 V HA 0.208 4.328 4.120 0.000 0.000 0.305 313 V C 0.100 176.306 176.094 0.187 0.000 1.043 313 V CA -0.733 61.762 62.300 0.325 0.000 0.888 313 V CB 2.185 34.090 31.823 0.136 0.000 0.995 313 V HN 0.760 nan 8.190 nan 0.000 0.429 314 E N 2.926 123.038 120.200 -0.146 0.000 2.923 314 E HA 0.500 4.850 4.350 0.000 0.000 0.266 314 E C -0.893 175.594 176.600 -0.188 0.000 1.157 314 E CA -0.306 55.910 56.400 -0.306 0.000 0.795 314 E CB 1.364 30.507 29.700 -0.929 0.000 1.454 314 E HN 0.680 nan 8.360 nan 0.000 0.386 315 V N 0.712 120.579 119.914 -0.077 0.000 3.093 315 V HA 0.848 4.968 4.120 0.000 0.000 0.320 315 V C -0.479 175.612 176.094 -0.006 0.000 1.093 315 V CA -0.487 61.718 62.300 -0.159 0.000 1.016 315 V CB 0.765 32.510 31.823 -0.130 0.000 1.096 315 V HN 0.501 nan 8.190 nan 0.000 0.452 316 Y N 0.000 120.273 120.300 -0.045 0.000 2.660 316 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 316 Y CA 0.000 58.075 58.100 -0.042 0.000 1.940 316 Y CB 0.000 38.435 38.460 -0.041 0.000 1.050 316 Y HN 0.000 nan 8.280 nan 0.000 0.758