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 3lk3_1_A DATA FIRST_RESID 7 DATA SEQUENCE RVSDEEKVRI AAKFITHAPP GEFNEVFNDV RLLLNNDNLL REGAAHAFAQ DATA SEQUENCE YNMDQFTPVK IEGYDDQVLI TEHGDLGNGR FLDPRNKISF KFDHLRKEAS DATA SEQUENCE DPQPEDXXXX LKQWRDACDS ALRAYVKDHY PNGFCTVYGK SIDGQQTIIA DATA SEQUENCE CIESHQFQPK NFWNGRWRSE WKFTITPPTA QVAAVLKIQV HYYEDGNVQL DATA SEQUENCE VSHKDIQDSV QVSSDVQTAK EFIKIIENAE NEYQTAISEN YQTMSDTTFK DATA SEQUENCE ALRRQLPVTR TKIDWNKILS 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 R HA 0.000 nan 4.340 nan 0.000 0.208 7 R C 0.000 176.289 176.300 -0.018 0.000 0.893 7 R CA 0.000 56.092 56.100 -0.014 0.000 0.921 7 R CB 0.000 30.292 30.300 -0.013 0.000 0.687 8 V N -0.942 118.960 119.914 -0.021 0.000 3.040 8 V HA 0.732 4.856 4.120 0.007 0.000 0.312 8 V C 0.087 176.164 176.094 -0.027 0.000 1.115 8 V CA -0.546 61.738 62.300 -0.027 0.000 0.998 8 V CB 1.918 33.721 31.823 -0.034 0.000 1.042 8 V HN 0.943 nan 8.190 nan 0.000 0.433 9 S N 0.973 116.655 115.700 -0.030 0.000 2.624 9 S HA 0.273 4.747 4.470 0.007 0.000 0.263 9 S C 0.496 175.076 174.600 -0.033 0.000 1.287 9 S CA 0.203 58.386 58.200 -0.029 0.000 0.990 9 S CB 0.791 63.974 63.200 -0.029 0.000 0.950 9 S HN 0.832 nan 8.310 nan 0.000 0.561 10 D N 0.214 120.596 120.400 -0.030 0.000 2.264 10 D HA -0.042 4.602 4.640 0.007 0.000 0.208 10 D C 1.672 177.948 176.300 -0.039 0.000 0.966 10 D CA 0.900 54.881 54.000 -0.032 0.000 0.864 10 D CB -0.185 40.601 40.800 -0.024 0.000 0.933 10 D HN 0.800 nan 8.370 nan 0.000 0.499 11 E N 0.593 120.769 120.200 -0.039 0.000 2.015 11 E HA -0.154 4.201 4.350 0.007 0.000 0.191 11 E C 1.583 178.148 176.600 -0.058 0.000 0.991 11 E CA 0.740 57.113 56.400 -0.045 0.000 0.802 11 E CB 0.279 29.955 29.700 -0.040 0.000 0.759 11 E HN 0.000 nan 8.360 nan 0.000 0.447 12 E N 0.849 121.015 120.200 -0.057 0.000 2.153 12 E HA -0.168 4.186 4.350 0.007 0.000 0.194 12 E C 1.905 178.452 176.600 -0.089 0.000 0.988 12 E CA 0.823 57.181 56.400 -0.070 0.000 0.811 12 E CB -0.076 29.588 29.700 -0.059 0.000 0.746 12 E HN 0.251 nan 8.360 nan 0.000 0.466 13 K N 0.276 120.630 120.400 -0.077 0.000 2.026 13 K HA -0.113 4.211 4.320 0.007 0.000 0.208 13 K C 2.190 178.725 176.600 -0.109 0.000 1.048 13 K CA 1.673 57.908 56.287 -0.087 0.000 0.929 13 K CB -0.139 32.325 32.500 -0.060 0.000 0.713 13 K HN 0.077 nan 8.250 nan 0.000 0.439 14 V N -0.177 119.684 119.914 -0.089 0.000 2.667 14 V HA -0.134 3.991 4.120 0.007 0.000 0.252 14 V C 2.251 178.274 176.094 -0.118 0.000 1.065 14 V CA 1.390 63.633 62.300 -0.093 0.000 1.083 14 V CB -0.735 31.047 31.823 -0.069 0.000 0.692 14 V HN 0.248 nan 8.190 nan 0.000 0.468 15 R N 0.449 120.878 120.500 -0.118 0.000 2.096 15 R HA -0.050 4.295 4.340 0.007 0.000 0.235 15 R C 2.235 178.423 176.300 -0.187 0.000 1.127 15 R CA 1.918 57.945 56.100 -0.122 0.000 0.968 15 R CB -0.269 29.970 30.300 -0.102 0.000 0.861 15 R HN 0.547 nan 8.270 nan 0.000 0.440 16 I N 0.544 120.963 120.570 -0.250 0.000 2.202 16 I HA -0.196 3.978 4.170 0.007 0.000 0.242 16 I C 2.605 178.362 176.117 -0.600 0.000 1.091 16 I CA 1.150 62.167 61.300 -0.471 0.000 1.368 16 I CB -0.391 37.343 38.000 -0.444 0.000 1.058 16 I HN 0.226 nan 8.210 nan 0.000 0.410 17 A N 0.908 123.532 122.820 -0.326 0.000 1.883 17 A HA -0.212 4.112 4.320 0.007 0.000 0.217 17 A C 2.545 180.068 177.584 -0.101 0.000 1.186 17 A CA 2.080 54.007 52.037 -0.183 0.000 0.624 17 A CB -0.918 18.022 19.000 -0.100 0.000 0.822 17 A HN 0.435 nan 8.150 nan 0.000 0.444 18 A N -0.558 122.200 122.820 -0.104 0.000 1.877 18 A HA -0.168 4.156 4.320 0.007 0.000 0.216 18 A C 2.163 179.765 177.584 0.029 0.000 1.186 18 A CA 1.919 53.931 52.037 -0.041 0.000 0.620 18 A CB -0.496 18.466 19.000 -0.063 0.000 0.822 18 A HN 0.499 nan 8.150 nan 0.000 0.443 19 K N -1.312 119.066 120.400 -0.036 0.000 2.044 19 K HA -0.181 4.144 4.320 0.007 0.000 0.210 19 K C 1.732 178.517 176.600 0.307 0.000 1.049 19 K CA 1.776 58.113 56.287 0.083 0.000 0.927 19 K CB -0.344 32.110 32.500 -0.077 0.000 0.713 19 K HN 0.403 nan 8.250 nan 0.000 0.443 20 F N 1.259 121.261 119.950 0.087 0.000 2.134 20 F HA -0.144 4.386 4.527 0.006 0.000 0.299 20 F C 2.262 178.117 175.800 0.093 0.000 1.097 20 F CA 0.682 58.722 58.000 0.067 0.000 1.264 20 F CB -0.874 38.120 39.000 -0.010 0.000 1.001 20 F HN 0.002 nan 8.300 nan 0.000 0.479 21 I N 0.059 120.783 120.570 0.256 0.000 2.163 21 I HA -0.338 3.836 4.170 0.007 0.000 0.243 21 I C 2.421 178.668 176.117 0.217 0.000 1.085 21 I CA 2.071 63.460 61.300 0.149 0.000 1.347 21 I CB -0.807 37.312 38.000 0.198 0.000 1.044 21 I HN 0.215 nan 8.210 nan 0.000 0.408 22 T N -3.162 111.562 114.554 0.284 0.000 3.051 22 T HA -0.165 4.189 4.350 0.007 0.000 0.269 22 T C 1.165 175.955 174.700 0.151 0.000 1.127 22 T CA 1.125 63.401 62.100 0.293 0.000 1.107 22 T CB -0.552 68.399 68.868 0.137 0.000 0.898 22 T HN 0.420 nan 8.240 nan 0.000 0.517 23 H N 0.866 120.078 119.070 0.235 0.000 2.520 23 H HA 0.683 5.243 4.556 0.007 0.000 0.284 23 H C 0.954 176.364 175.328 0.136 0.000 1.037 23 H CA -0.140 56.011 56.048 0.171 0.000 1.168 23 H CB -0.041 29.801 29.762 0.133 0.000 1.497 23 H HN 0.524 nan 8.280 nan 0.000 0.547 24 A N 2.060 125.031 122.820 0.252 0.000 2.520 24 A HA 0.239 4.564 4.320 0.007 0.000 0.245 24 A C -2.147 175.599 177.584 0.269 0.000 1.072 24 A CA -1.091 51.033 52.037 0.146 0.000 0.761 24 A CB 0.071 19.029 19.000 -0.071 0.000 1.004 24 A HN 0.107 nan 8.150 nan 0.000 0.499 25 P HA 0.301 nan 4.420 nan 0.000 0.274 25 P C -2.670 174.719 177.300 0.149 0.000 1.231 25 P CA -1.534 61.610 63.100 0.073 0.000 0.790 25 P CB -0.314 31.309 31.700 -0.128 0.000 0.951 26 P HA 0.001 nan 4.420 nan 0.000 0.260 26 P C 1.031 178.172 177.300 -0.266 0.000 1.172 26 P CA 1.415 64.595 63.100 0.134 0.000 0.760 26 P CB -0.266 31.627 31.700 0.321 0.000 0.773 27 G N 2.749 111.152 108.800 -0.662 0.000 2.162 27 G HA2 -0.296 3.668 3.960 0.007 0.000 0.260 27 G HA3 -0.296 3.668 3.960 0.007 0.000 0.260 27 G C 0.451 175.100 174.900 -0.418 0.000 0.976 27 G CA 0.126 44.489 45.100 -1.228 0.000 0.655 27 G HN 0.598 nan 8.290 nan 0.000 0.533 28 E N -1.325 118.782 120.200 -0.155 0.000 2.693 28 E HA 0.340 4.695 4.350 0.007 0.000 0.214 28 E C 1.304 177.880 176.600 -0.040 0.000 0.990 28 E CA -0.635 55.716 56.400 -0.083 0.000 1.047 28 E CB 0.195 29.828 29.700 -0.112 0.000 1.039 28 E HN 0.395 nan 8.360 nan 0.000 0.475 29 F N 2.044 121.904 119.950 -0.151 0.000 2.126 29 F HA -0.226 4.305 4.527 0.006 0.000 0.299 29 F C 1.638 177.367 175.800 -0.118 0.000 1.096 29 F CA 1.644 59.487 58.000 -0.262 0.000 1.255 29 F CB 0.129 38.898 39.000 -0.384 0.000 0.997 29 F HN 0.009 nan 8.300 nan 0.000 0.479 30 N N 0.595 119.330 118.700 0.058 0.000 2.166 30 N HA -0.160 4.584 4.740 0.007 0.000 0.186 30 N C 1.597 177.099 175.510 -0.012 0.000 1.019 30 N CA 1.679 54.736 53.050 0.012 0.000 0.856 30 N CB -0.379 38.138 38.487 0.049 0.000 0.993 30 N HN 0.379 nan 8.380 nan 0.000 0.426 31 E N -0.027 120.151 120.200 -0.036 0.000 2.046 31 E HA 0.006 4.360 4.350 0.007 0.000 0.190 31 E C 2.118 178.674 176.600 -0.072 0.000 0.982 31 E CA 0.368 56.749 56.400 -0.032 0.000 0.800 31 E CB -0.545 29.140 29.700 -0.024 0.000 0.756 31 E HN 0.008 nan 8.360 nan 0.000 0.449 32 V N 0.980 120.817 119.914 -0.129 0.000 2.332 32 V HA -0.254 3.870 4.120 0.007 0.000 0.248 32 V C 2.007 178.004 176.094 -0.161 0.000 1.055 32 V CA 1.845 64.055 62.300 -0.151 0.000 1.038 32 V CB -0.492 31.225 31.823 -0.177 0.000 0.651 32 V HN 0.224 nan 8.190 nan 0.000 0.450 33 F N 1.730 121.432 119.950 -0.414 0.000 2.102 33 F HA -0.188 4.343 4.527 0.006 0.000 0.298 33 F C 2.322 178.009 175.800 -0.187 0.000 1.105 33 F CA 2.025 59.792 58.000 -0.388 0.000 1.239 33 F CB -0.319 38.304 39.000 -0.628 0.000 0.991 33 F HN 0.200 nan 8.300 nan 0.000 0.474 34 N N 0.812 119.507 118.700 -0.008 0.000 2.120 34 N HA -0.179 4.565 4.740 0.007 0.000 0.188 34 N C 1.457 176.891 175.510 -0.126 0.000 1.024 34 N CA 1.636 54.657 53.050 -0.048 0.000 0.852 34 N CB -0.722 37.784 38.487 0.032 0.000 1.003 34 N HN 0.357 nan 8.380 nan 0.000 0.424 35 D N 0.300 120.636 120.400 -0.107 0.000 2.084 35 D HA -0.065 4.579 4.640 0.007 0.000 0.194 35 D C 2.121 178.357 176.300 -0.106 0.000 0.990 35 D CA 0.648 54.594 54.000 -0.090 0.000 0.826 35 D CB -0.416 40.337 40.800 -0.078 0.000 0.971 35 D HN -0.005 nan 8.370 nan 0.000 0.453 36 V N 1.777 121.610 119.914 -0.135 0.000 2.343 36 V HA -0.248 3.876 4.120 0.007 0.000 0.247 36 V C 2.563 178.552 176.094 -0.175 0.000 1.051 36 V CA 2.059 64.296 62.300 -0.105 0.000 1.036 36 V CB -0.618 31.158 31.823 -0.078 0.000 0.654 36 V HN 0.254 nan 8.190 nan 0.000 0.451 37 R N 0.490 120.792 120.500 -0.330 0.000 2.120 37 R HA -0.131 4.214 4.340 0.007 0.000 0.234 37 R C 2.247 178.448 176.300 -0.164 0.000 1.123 37 R CA 1.833 57.743 56.100 -0.317 0.000 0.975 37 R CB -0.572 29.418 30.300 -0.516 0.000 0.866 37 R HN 0.487 nan 8.270 nan 0.000 0.446 38 L N 0.788 121.931 121.223 -0.132 0.000 2.056 38 L HA -0.055 4.289 4.340 0.007 0.000 0.207 38 L C 2.254 179.092 176.870 -0.054 0.000 1.078 38 L CA 1.165 55.961 54.840 -0.074 0.000 0.749 38 L CB -0.055 41.970 42.059 -0.057 0.000 0.901 38 L HN 0.249 nan 8.230 nan 0.000 0.433 39 L N -1.225 119.966 121.223 -0.052 0.000 2.072 39 L HA -0.197 4.147 4.340 0.007 0.000 0.205 39 L C 2.403 179.256 176.870 -0.028 0.000 1.079 39 L CA 0.611 55.435 54.840 -0.027 0.000 0.752 39 L CB -0.518 41.538 42.059 -0.004 0.000 0.906 39 L HN 0.289 nan 8.230 nan 0.000 0.436 40 L N 0.564 121.760 121.223 -0.045 0.000 2.027 40 L HA -0.134 4.211 4.340 0.007 0.000 0.206 40 L C 0.975 177.823 176.870 -0.037 0.000 1.074 40 L CA 1.308 56.122 54.840 -0.044 0.000 0.745 40 L CB -0.579 41.444 42.059 -0.059 0.000 0.898 40 L HN 0.475 nan 8.230 nan 0.000 0.433 41 N N 1.445 120.120 118.700 -0.043 0.000 2.681 41 N HA -0.258 4.487 4.740 0.007 0.000 0.259 41 N C -0.852 174.645 175.510 -0.021 0.000 1.066 41 N CA 0.908 53.940 53.050 -0.030 0.000 0.717 41 N CB -1.605 36.869 38.487 -0.023 0.000 0.885 41 N HN 0.666 nan 8.380 nan 0.000 0.547 42 N N 0.721 119.409 118.700 -0.021 0.000 3.987 42 N HA 0.060 4.805 4.740 0.007 0.000 0.170 42 N C -0.439 175.073 175.510 0.004 0.000 1.436 42 N CA -0.293 52.752 53.050 -0.007 0.000 0.843 42 N CB 0.339 38.821 38.487 -0.009 0.000 1.734 42 N HN 0.092 nan 8.380 nan 0.000 0.746 43 D N 0.908 121.317 120.400 0.016 0.000 2.144 43 D HA -0.010 4.634 4.640 0.007 0.000 0.200 43 D C 1.126 177.465 176.300 0.066 0.000 0.978 43 D CA 1.090 55.115 54.000 0.041 0.000 0.833 43 D CB 0.228 41.058 40.800 0.051 0.000 0.961 43 D HN 0.616 nan 8.370 nan 0.000 0.470 44 N N -0.058 118.672 118.700 0.050 0.000 2.459 44 N HA -0.070 4.674 4.740 0.007 0.000 0.181 44 N C 1.605 177.142 175.510 0.045 0.000 1.046 44 N CA -0.094 52.989 53.050 0.054 0.000 0.904 44 N CB 0.215 38.726 38.487 0.040 0.000 0.964 44 N HN 0.021 nan 8.380 nan 0.000 0.444 45 L N 0.855 122.096 121.223 0.030 0.000 2.095 45 L HA 0.029 4.373 4.340 0.007 0.000 0.204 45 L C 1.896 178.781 176.870 0.024 0.000 1.080 45 L CA 1.171 56.020 54.840 0.016 0.000 0.759 45 L CB -0.661 41.398 42.059 -0.001 0.000 0.914 45 L HN 0.072 nan 8.230 nan 0.000 0.439 46 L N 0.025 121.273 121.223 0.041 0.000 1.970 46 L HA -0.213 4.131 4.340 0.007 0.000 0.212 46 L C 2.810 179.775 176.870 0.158 0.000 1.071 46 L CA 2.112 57.000 54.840 0.080 0.000 0.751 46 L CB -0.754 41.353 42.059 0.080 0.000 0.889 46 L HN 0.343 nan 8.230 nan 0.000 0.432 47 R N -0.703 119.918 120.500 0.202 0.000 2.113 47 R HA -0.221 4.123 4.340 0.007 0.000 0.244 47 R C 2.149 178.542 176.300 0.155 0.000 1.142 47 R CA 2.070 58.320 56.100 0.250 0.000 0.953 47 R CB -0.268 30.145 30.300 0.188 0.000 0.860 47 R HN 0.495 nan 8.270 nan 0.000 0.438 48 E N -1.056 119.195 120.200 0.085 0.000 2.031 48 E HA -0.127 4.227 4.350 0.007 0.000 0.193 48 E C 1.950 178.553 176.600 0.004 0.000 0.994 48 E CA 1.560 57.986 56.400 0.043 0.000 0.800 48 E CB -0.448 29.268 29.700 0.027 0.000 0.752 48 E HN 0.606 nan 8.360 nan 0.000 0.447 49 G N 0.575 109.365 108.800 -0.016 0.000 2.453 49 G HA2 0.007 3.971 3.960 0.007 0.000 0.215 49 G HA3 0.007 3.971 3.960 0.007 0.000 0.215 49 G C 1.478 176.310 174.900 -0.113 0.000 1.147 49 G CA 0.660 45.728 45.100 -0.054 0.000 0.802 49 G HN 0.340 nan 8.290 nan 0.000 0.535 50 A N 0.396 123.101 122.820 -0.192 0.000 2.308 50 A HA 0.694 5.019 4.320 0.007 0.000 0.217 50 A C 2.415 179.484 177.584 -0.858 0.000 1.216 50 A CA 1.174 52.947 52.037 -0.440 0.000 0.864 50 A CB -0.167 18.587 19.000 -0.410 0.000 0.902 50 A HN 0.505 nan 8.150 nan 0.000 0.499 51 A N -0.186 122.361 122.820 -0.456 0.000 1.903 51 A HA -0.297 4.027 4.320 0.007 0.000 0.219 51 A C 2.092 179.548 177.584 -0.214 0.000 1.191 51 A CA 1.924 53.800 52.037 -0.268 0.000 0.638 51 A CB -1.027 17.976 19.000 0.006 0.000 0.823 51 A HN 0.724 nan 8.150 nan 0.000 0.451 52 H N -0.198 118.747 119.070 -0.208 0.000 2.421 52 H HA -0.040 4.520 4.556 0.006 0.000 0.298 52 H C 2.318 177.566 175.328 -0.133 0.000 1.087 52 H CA 1.523 57.491 56.048 -0.133 0.000 1.330 52 H CB -0.163 29.542 29.762 -0.094 0.000 1.388 52 H HN 0.443 nan 8.280 nan 0.000 0.526 53 A N 1.106 123.838 122.820 -0.147 0.000 1.851 53 A HA -0.182 4.143 4.320 0.007 0.000 0.216 53 A C 2.197 179.825 177.584 0.074 0.000 1.195 53 A CA 1.597 53.593 52.037 -0.068 0.000 0.622 53 A CB -1.150 17.794 19.000 -0.093 0.000 0.831 53 A HN 0.328 nan 8.150 nan 0.000 0.444 54 F N 0.397 120.448 119.950 0.170 0.000 2.043 54 F HA -0.244 4.287 4.527 0.007 0.000 0.297 54 F C 2.918 178.688 175.800 -0.051 0.000 1.118 54 F CA 0.759 58.872 58.000 0.188 0.000 1.202 54 F CB -1.545 37.579 39.000 0.207 0.000 0.965 54 F HN 0.276 nan 8.300 nan 0.000 0.482 55 A N -0.358 122.329 122.820 -0.220 0.000 1.883 55 A HA -0.227 4.097 4.320 0.007 0.000 0.217 55 A C 2.259 179.708 177.584 -0.226 0.000 1.186 55 A CA 1.690 53.295 52.037 -0.721 0.000 0.624 55 A CB -0.787 17.791 19.000 -0.704 0.000 0.822 55 A HN 0.391 nan 8.150 nan 0.000 0.444 56 Q N -1.561 118.119 119.800 -0.201 0.000 2.061 56 Q HA -0.223 4.122 4.340 0.007 0.000 0.204 56 Q C 1.960 177.971 176.000 0.018 0.000 0.984 56 Q CA 2.053 57.790 55.803 -0.111 0.000 0.846 56 Q CB -0.666 28.009 28.738 -0.105 0.000 0.902 56 Q HN 0.837 nan 8.270 nan 0.000 0.421 57 Y N 2.369 122.678 120.300 0.015 0.000 2.014 57 Y HA -0.311 4.242 4.550 0.006 0.000 0.272 57 Y C 2.005 177.923 175.900 0.030 0.000 1.164 57 Y CA 2.122 60.262 58.100 0.067 0.000 1.114 57 Y CB -0.443 38.145 38.460 0.213 0.000 0.961 57 Y HN 0.206 nan 8.280 nan 0.000 0.489 58 N N 0.005 118.794 118.700 0.148 0.000 2.094 58 N HA -0.235 4.510 4.740 0.007 0.000 0.191 58 N C 1.900 177.384 175.510 -0.043 0.000 1.023 58 N CA 2.116 55.203 53.050 0.063 0.000 0.857 58 N CB -0.461 38.184 38.487 0.265 0.000 1.013 58 N HN 0.511 nan 8.380 nan 0.000 0.426 59 M N 0.405 119.990 119.600 -0.025 0.000 2.175 59 M HA -0.111 4.373 4.480 0.007 0.000 0.264 59 M C 1.134 177.480 176.300 0.076 0.000 1.063 59 M CA 1.196 56.487 55.300 -0.015 0.000 1.119 59 M CB -0.165 32.429 32.600 -0.010 0.000 1.377 59 M HN -0.054 nan 8.290 nan 0.000 0.415 60 D N 0.060 120.434 120.400 -0.042 0.000 2.097 60 D HA -0.129 4.516 4.640 0.007 0.000 0.197 60 D C 2.066 178.211 176.300 -0.258 0.000 0.984 60 D CA 1.081 55.002 54.000 -0.133 0.000 0.826 60 D CB -0.269 40.421 40.800 -0.185 0.000 0.973 60 D HN 0.239 nan 8.370 nan 0.000 0.460 61 Q N -0.375 119.263 119.800 -0.269 0.000 2.488 61 Q HA -0.020 4.325 4.340 0.007 0.000 0.211 61 Q C 0.069 176.073 176.000 0.007 0.000 0.967 61 Q CA 0.063 55.705 55.803 -0.269 0.000 0.926 61 Q CB 0.035 28.510 28.738 -0.438 0.000 0.992 61 Q HN 0.270 nan 8.270 nan 0.000 0.506 62 F N 0.316 120.221 119.950 -0.075 0.000 3.074 62 F HA -0.206 4.327 4.527 0.010 0.000 0.287 62 F C -0.040 175.754 175.800 -0.011 0.000 0.932 62 F CA 0.466 58.454 58.000 -0.020 0.000 0.995 62 F CB -2.918 36.120 39.000 0.063 0.000 0.966 62 F HN -0.193 nan 8.300 nan 0.000 0.721 63 T N 2.510 117.128 114.554 0.107 0.000 2.866 63 T HA 0.244 4.598 4.350 0.007 0.000 0.293 63 T C -1.925 172.777 174.700 0.004 0.000 1.005 63 T CA -0.285 61.861 62.100 0.076 0.000 1.162 63 T CB 0.816 69.710 68.868 0.044 0.000 0.968 63 T HN -0.019 nan 8.240 nan 0.000 0.530 64 P HA 0.572 nan 4.420 nan 0.000 0.290 64 P C -1.071 176.133 177.300 -0.160 0.000 1.275 64 P CA -0.652 62.346 63.100 -0.169 0.000 0.841 64 P CB 1.222 32.714 31.700 -0.347 0.000 1.042 65 V N 2.056 121.827 119.914 -0.238 0.000 2.888 65 V HA 0.562 4.687 4.120 0.007 0.000 0.309 65 V C -1.160 174.786 176.094 -0.246 0.000 1.114 65 V CA -1.031 61.184 62.300 -0.141 0.000 0.940 65 V CB 2.327 34.196 31.823 0.077 0.000 1.021 65 V HN 0.281 nan 8.190 nan 0.000 0.426 66 K N 6.174 126.468 120.400 -0.176 0.000 2.201 66 K HA 0.571 4.895 4.320 0.007 0.000 0.278 66 K C -0.717 175.791 176.600 -0.153 0.000 1.027 66 K CA -0.516 55.678 56.287 -0.156 0.000 0.909 66 K CB 0.777 33.224 32.500 -0.088 0.000 1.062 66 K HN 0.622 nan 8.250 nan 0.000 0.465 67 I N 4.919 125.398 120.570 -0.152 0.000 2.312 67 I HA 0.143 4.318 4.170 0.007 0.000 0.290 67 I C 0.456 176.608 176.117 0.058 0.000 1.008 67 I CA -0.779 60.466 61.300 -0.091 0.000 1.226 67 I CB 0.871 38.790 38.000 -0.135 0.000 1.371 67 I HN 0.771 nan 8.210 nan 0.000 0.468 68 E N 5.300 125.520 120.200 0.033 0.000 2.480 68 E HA 0.286 4.641 4.350 0.007 0.000 0.258 68 E C 0.853 177.475 176.600 0.037 0.000 0.984 68 E CA 0.508 56.924 56.400 0.027 0.000 0.930 68 E CB 0.523 30.227 29.700 0.007 0.000 0.936 68 E HN 0.949 nan 8.360 nan 0.000 0.466 69 G N 3.086 111.869 108.800 -0.028 0.000 2.436 69 G HA2 -0.235 3.730 3.960 0.007 0.000 0.204 69 G HA3 -0.235 3.730 3.960 0.007 0.000 0.204 69 G C -0.492 174.208 174.900 -0.333 0.000 1.026 69 G CA -0.082 44.901 45.100 -0.195 0.000 0.658 69 G HN 0.535 nan 8.290 nan 0.000 0.499 70 Y N 1.133 121.411 120.300 -0.037 0.000 2.457 70 Y HA 0.702 5.256 4.550 0.007 0.000 0.333 70 Y C 0.393 176.270 175.900 -0.038 0.000 1.119 70 Y CA -0.854 57.225 58.100 -0.035 0.000 1.143 70 Y CB 1.465 39.898 38.460 -0.044 0.000 1.230 70 Y HN -0.029 nan 8.280 nan 0.000 0.469 71 D N -0.066 120.406 120.400 0.120 0.000 2.479 71 D HA 0.080 4.724 4.640 0.007 0.000 0.218 71 D C -1.022 175.320 176.300 0.069 0.000 1.177 71 D CA -0.002 54.038 54.000 0.066 0.000 0.830 71 D CB -0.063 40.760 40.800 0.038 0.000 1.014 71 D HN 0.623 nan 8.370 nan 0.000 0.503 72 D N -0.230 120.216 120.400 0.077 0.000 2.280 72 D HA 0.241 4.886 4.640 0.007 0.000 0.236 72 D C -0.023 176.263 176.300 -0.024 0.000 1.082 72 D CA -0.696 53.335 54.000 0.051 0.000 0.834 72 D CB 1.106 41.933 40.800 0.045 0.000 1.100 72 D HN -0.248 nan 8.370 nan 0.000 0.486 73 Q N 1.551 121.317 119.800 -0.057 0.000 2.327 73 Q HA 0.368 4.713 4.340 0.007 0.000 0.254 73 Q C -1.106 174.732 176.000 -0.270 0.000 0.952 73 Q CA -0.592 55.038 55.803 -0.288 0.000 0.884 73 Q CB 1.313 29.595 28.738 -0.761 0.000 1.224 73 Q HN 0.559 nan 8.270 nan 0.000 0.422 74 V N 5.476 125.213 119.914 -0.296 0.000 2.581 74 V HA 0.475 4.599 4.120 0.007 0.000 0.303 74 V C -0.912 175.064 176.094 -0.196 0.000 1.041 74 V CA -0.772 61.404 62.300 -0.205 0.000 0.907 74 V CB 1.393 33.110 31.823 -0.177 0.000 0.994 74 V HN 0.755 nan 8.190 nan 0.000 0.442 75 L N 6.237 127.383 121.223 -0.128 0.000 2.312 75 L HA 0.456 4.801 4.340 0.007 0.000 0.281 75 L C -0.415 176.350 176.870 -0.175 0.000 1.070 75 L CA -0.566 54.197 54.840 -0.129 0.000 0.805 75 L CB 1.468 43.459 42.059 -0.114 0.000 1.174 75 L HN 0.511 nan 8.230 nan 0.000 0.434 76 I N 2.449 122.829 120.570 -0.316 0.000 2.396 76 I HA 0.229 4.403 4.170 0.007 0.000 0.289 76 I C 0.480 176.417 176.117 -0.300 0.000 1.056 76 I CA 0.880 61.833 61.300 -0.579 0.000 1.365 76 I CB 1.270 38.664 38.000 -1.009 0.000 1.407 76 I HN 0.536 nan 8.210 nan 0.000 0.509 77 T N 4.070 118.481 114.554 -0.239 0.000 2.868 77 T HA 0.247 4.602 4.350 0.007 0.000 0.306 77 T C 0.727 175.340 174.700 -0.145 0.000 1.224 77 T CA -0.567 61.451 62.100 -0.136 0.000 1.012 77 T CB 1.099 69.874 68.868 -0.153 0.000 1.221 77 T HN 0.769 nan 8.240 nan 0.000 0.499 78 E N 1.349 121.395 120.200 -0.257 0.000 2.338 78 E HA -0.148 4.206 4.350 0.007 0.000 0.197 78 E C 0.719 177.092 176.600 -0.377 0.000 1.007 78 E CA 1.130 57.374 56.400 -0.259 0.000 0.849 78 E CB -0.178 29.346 29.700 -0.292 0.000 0.774 78 E HN 0.682 nan 8.360 nan 0.000 0.506 79 H N 0.191 119.076 119.070 -0.309 0.000 2.529 79 H HA 0.095 4.655 4.556 0.007 0.000 0.277 79 H C 1.901 176.787 175.328 -0.736 0.000 0.999 79 H CA 1.156 56.823 56.048 -0.635 0.000 1.256 79 H CB 0.292 29.408 29.762 -1.076 0.000 1.402 79 H HN 0.416 nan 8.280 nan 0.000 0.566 80 G N 0.314 108.946 108.800 -0.280 0.000 3.126 80 G HA2 -0.104 3.861 3.960 0.007 0.000 0.224 80 G HA3 -0.104 3.861 3.960 0.007 0.000 0.224 80 G C 0.131 175.145 174.900 0.190 0.000 1.142 80 G CA -0.206 44.956 45.100 0.103 0.000 0.759 80 G HN 0.129 nan 8.290 nan 0.000 0.550 81 D N 0.959 121.425 120.400 0.109 0.000 2.342 81 D HA 0.119 4.764 4.640 0.007 0.000 0.260 81 D C 1.299 177.488 176.300 -0.184 0.000 1.278 81 D CA -0.129 53.839 54.000 -0.053 0.000 0.910 81 D CB 0.601 41.401 40.800 -0.000 0.000 1.079 81 D HN 0.075 nan 8.370 nan 0.000 0.496 82 L N 2.980 124.013 121.223 -0.317 0.000 2.592 82 L HA 0.277 4.621 4.340 0.007 0.000 0.227 82 L C 1.285 178.031 176.870 -0.206 0.000 1.127 82 L CA 0.243 54.953 54.840 -0.217 0.000 0.884 82 L CB -0.483 41.446 42.059 -0.217 0.000 1.065 82 L HN 0.660 nan 8.230 nan 0.000 0.457 83 G N 0.472 109.115 108.800 -0.262 0.000 2.722 83 G HA2 -0.253 3.711 3.960 0.007 0.000 0.686 83 G HA3 -0.253 3.711 3.960 0.007 0.000 0.686 83 G C 0.103 174.895 174.900 -0.180 0.000 1.282 83 G CA -0.266 44.724 45.100 -0.183 0.000 0.817 83 G HN 0.349 nan 8.290 nan 0.000 0.605 84 N N -0.548 118.079 118.700 -0.121 0.000 2.780 84 N HA 0.105 4.849 4.740 0.007 0.000 0.247 84 N C 1.910 177.365 175.510 -0.092 0.000 1.076 84 N CA 3.129 56.132 53.050 -0.078 0.000 0.688 84 N CB -1.041 37.408 38.487 -0.063 0.000 0.957 84 N HN 2.740 nan 8.380 nan 0.000 0.551 85 G N -1.315 107.420 108.800 -0.108 0.000 2.284 85 G HA2 -0.357 3.607 3.960 0.007 0.000 0.247 85 G HA3 -0.357 3.607 3.960 0.007 0.000 0.247 85 G C 0.286 175.066 174.900 -0.200 0.000 1.012 85 G CA 0.613 45.681 45.100 -0.053 0.000 0.618 85 G HN 0.643 nan 8.290 nan 0.000 0.521 86 R N -0.519 119.766 120.500 -0.358 0.000 2.532 86 R HA 0.717 5.062 4.340 0.007 0.000 0.272 86 R C -0.614 175.130 176.300 -0.927 0.000 1.032 86 R CA -0.221 55.614 56.100 -0.441 0.000 1.089 86 R CB 0.585 30.723 30.300 -0.271 0.000 1.098 86 R HN 0.153 nan 8.270 nan 0.000 0.526 87 F N 0.242 119.789 119.950 -0.672 0.000 2.629 87 F HA 0.374 4.906 4.527 0.007 0.000 0.316 87 F C -0.456 174.887 175.800 -0.761 0.000 1.081 87 F CA -1.208 56.361 58.000 -0.718 0.000 0.954 87 F CB 1.207 39.750 39.000 -0.763 0.000 1.337 87 F HN 0.211 nan 8.300 nan 0.000 0.474 88 L N 1.800 122.976 121.223 -0.078 0.000 2.325 88 L HA 0.536 4.880 4.340 0.007 0.000 0.279 88 L C -0.815 176.193 176.870 0.230 0.000 1.054 88 L CA -0.067 54.811 54.840 0.063 0.000 0.804 88 L CB 1.074 43.216 42.059 0.139 0.000 1.200 88 L HN 0.541 nan 8.230 nan 0.000 0.436 89 D N 5.341 125.870 120.400 0.215 0.000 2.461 89 D HA 0.405 5.049 4.640 0.007 0.000 0.240 89 D C -2.189 174.118 176.300 0.012 0.000 1.094 89 D CA -2.196 51.876 54.000 0.120 0.000 0.868 89 D CB 1.939 42.765 40.800 0.045 0.000 1.062 89 D HN 0.323 nan 8.370 nan 0.000 0.530 90 P HA -0.030 nan 4.420 nan 0.000 0.221 90 P C 1.411 178.681 177.300 -0.050 0.000 1.150 90 P CA 0.569 63.638 63.100 -0.052 0.000 0.800 90 P CB 0.483 32.081 31.700 -0.170 0.000 0.787 91 R N 0.360 120.815 120.500 -0.075 0.000 2.075 91 R HA -0.051 4.294 4.340 0.007 0.000 0.230 91 R C 1.377 177.669 176.300 -0.013 0.000 1.140 91 R CA 1.650 57.725 56.100 -0.043 0.000 0.928 91 R CB -0.470 29.802 30.300 -0.047 0.000 0.834 91 R HN 0.119 nan 8.270 nan 0.000 0.429 92 N N 1.106 119.781 118.700 -0.042 0.000 2.322 92 N HA -0.006 4.738 4.740 0.007 0.000 0.194 92 N C -0.632 174.886 175.510 0.013 0.000 1.126 92 N CA 0.246 53.297 53.050 0.002 0.000 0.845 92 N CB 0.557 38.995 38.487 -0.081 0.000 0.976 92 N HN 0.152 nan 8.380 nan 0.000 0.475 93 K N 0.874 121.278 120.400 0.006 0.000 3.653 93 K HA -0.158 4.167 4.320 0.007 0.000 0.275 93 K C -0.555 176.070 176.600 0.042 0.000 0.962 93 K CA 0.490 56.797 56.287 0.033 0.000 0.773 93 K CB -1.632 30.896 32.500 0.048 0.000 1.463 93 K HN 0.491 nan 8.250 nan 0.000 0.450 94 I N -3.707 116.884 120.570 0.035 0.000 2.894 94 I HA 0.530 4.704 4.170 0.007 0.000 0.302 94 I C -0.242 175.941 176.117 0.110 0.000 1.188 94 I CA -1.109 60.232 61.300 0.068 0.000 1.014 94 I CB 2.554 40.575 38.000 0.035 0.000 1.242 94 I HN -0.077 nan 8.210 nan 0.000 0.430 95 S N 3.243 118.998 115.700 0.091 0.000 2.578 95 S HA 0.814 5.288 4.470 0.007 0.000 0.283 95 S C -0.747 173.943 174.600 0.151 0.000 1.195 95 S CA -0.459 57.753 58.200 0.021 0.000 1.050 95 S CB 1.062 64.252 63.200 -0.018 0.000 1.012 95 S HN 0.551 nan 8.310 nan 0.000 0.511 96 F N -0.511 119.482 119.950 0.071 0.000 2.601 96 F HA 0.620 5.151 4.527 0.007 0.000 0.309 96 F C -0.572 175.309 175.800 0.134 0.000 1.089 96 F CA -1.323 56.732 58.000 0.092 0.000 0.940 96 F CB 0.944 39.999 39.000 0.093 0.000 1.273 96 F HN 0.214 nan 8.300 nan 0.000 0.450 97 K N 2.158 122.720 120.400 0.269 0.000 2.295 97 K HA 0.340 4.665 4.320 0.007 0.000 0.270 97 K C -1.925 174.923 176.600 0.413 0.000 1.011 97 K CA -0.095 56.316 56.287 0.206 0.000 0.953 97 K CB 0.914 33.493 32.500 0.131 0.000 0.956 97 K HN 0.820 nan 8.250 nan 0.000 0.477 98 F N 2.851 122.907 119.950 0.176 0.000 2.557 98 F HA 0.184 4.715 4.527 0.007 0.000 0.316 98 F C -0.588 175.200 175.800 -0.020 0.000 1.141 98 F CA -0.976 57.127 58.000 0.171 0.000 0.922 98 F CB 1.436 40.628 39.000 0.321 0.000 1.194 98 F HN 0.421 nan 8.300 nan 0.000 0.443 99 D N 4.320 124.284 120.400 -0.726 0.000 2.313 99 D HA 0.141 4.786 4.640 0.007 0.000 0.239 99 D C 0.593 176.471 176.300 -0.703 0.000 1.142 99 D CA 0.128 53.829 54.000 -0.499 0.000 0.847 99 D CB 0.810 41.394 40.800 -0.361 0.000 1.082 99 D HN 0.768 nan 8.370 nan 0.000 0.480 100 H N 2.339 121.347 119.070 -0.103 0.000 2.495 100 H HA 0.066 4.626 4.556 0.007 0.000 0.287 100 H C 1.592 176.797 175.328 -0.206 0.000 1.033 100 H CA 0.909 56.982 56.048 0.041 0.000 1.307 100 H CB 0.648 30.574 29.762 0.272 0.000 1.401 100 H HN 0.355 nan 8.280 nan 0.000 0.555 101 L N -0.687 120.420 121.223 -0.192 0.000 2.253 101 L HA 0.081 4.425 4.340 0.007 0.000 0.205 101 L C 1.996 178.701 176.870 -0.274 0.000 1.078 101 L CA 0.605 55.245 54.840 -0.334 0.000 0.805 101 L CB -0.004 41.779 42.059 -0.460 0.000 0.963 101 L HN 0.114 nan 8.230 nan 0.000 0.459 102 R N 0.568 120.912 120.500 -0.261 0.000 2.210 102 R HA 0.032 4.376 4.340 0.007 0.000 0.203 102 R C 0.134 176.281 176.300 -0.256 0.000 1.010 102 R CA 0.026 55.992 56.100 -0.222 0.000 1.008 102 R CB 0.180 30.363 30.300 -0.196 0.000 0.923 102 R HN 0.090 nan 8.270 nan 0.000 0.469 103 K N 1.281 121.431 120.400 -0.417 0.000 3.125 103 K HA -0.180 4.145 4.320 0.007 0.000 0.268 103 K C -1.156 175.150 176.600 -0.490 0.000 1.078 103 K CA 0.836 56.827 56.287 -0.494 0.000 0.775 103 K CB -1.214 31.240 32.500 -0.077 0.000 1.253 103 K HN 0.367 nan 8.250 nan 0.000 0.486 104 E N 0.129 119.962 120.200 -0.612 0.000 2.183 104 E HA 0.583 4.937 4.350 0.007 0.000 0.271 104 E C -0.292 176.140 176.600 -0.281 0.000 0.919 104 E CA -0.677 55.525 56.400 -0.330 0.000 0.781 104 E CB 1.741 31.323 29.700 -0.196 0.000 1.140 104 E HN 0.306 nan 8.360 nan 0.000 0.402 105 A N 2.077 124.868 122.820 -0.048 0.000 2.327 105 A HA 0.601 4.925 4.320 0.007 0.000 0.283 105 A C -0.122 177.505 177.584 0.070 0.000 1.127 105 A CA -0.314 51.789 52.037 0.111 0.000 0.810 105 A CB 0.644 19.559 19.000 -0.141 0.000 1.066 105 A HN 0.619 nan 8.150 nan 0.000 0.492 106 S N 0.299 116.097 115.700 0.163 0.000 2.638 106 S HA 0.561 5.035 4.470 0.007 0.000 0.274 106 S C -0.569 174.127 174.600 0.161 0.000 1.157 106 S CA 0.122 58.390 58.200 0.113 0.000 0.826 106 S CB 1.303 64.541 63.200 0.063 0.000 1.139 106 S HN 1.441 nan 8.310 nan 0.000 0.474 107 D N 0.282 120.752 120.400 0.117 0.000 2.705 107 D HA -0.074 4.570 4.640 0.007 0.000 0.240 107 D C -2.655 173.736 176.300 0.152 0.000 1.137 107 D CA 0.281 54.349 54.000 0.113 0.000 0.677 107 D CB -1.052 39.804 40.800 0.093 0.000 1.049 107 D HN 0.439 nan 8.370 nan 0.000 0.427 108 P HA 0.114 nan 4.420 nan 0.000 0.263 108 P C -0.456 176.938 177.300 0.158 0.000 1.195 108 P CA 0.360 63.583 63.100 0.205 0.000 0.762 108 P CB 0.656 32.501 31.700 0.240 0.000 0.799 109 Q N 4.057 123.940 119.800 0.139 0.000 2.377 109 Q HA 0.486 4.830 4.340 0.007 0.000 0.271 109 Q C -2.468 173.590 176.000 0.097 0.000 1.077 109 Q CA -2.456 53.407 55.803 0.100 0.000 0.820 109 Q CB 1.180 29.960 28.738 0.069 0.000 1.347 109 Q HN 0.230 nan 8.270 nan 0.000 0.444 110 P HA 0.114 nan 4.420 nan 0.000 0.270 110 P C -0.516 176.818 177.300 0.057 0.000 1.227 110 P CA 0.098 63.244 63.100 0.077 0.000 0.788 110 P CB 0.652 32.392 31.700 0.066 0.000 0.926 111 E N 0.398 120.629 120.200 0.052 0.000 2.429 111 E HA 0.471 4.825 4.350 0.007 0.000 0.276 111 E C -1.579 175.043 176.600 0.038 0.000 0.953 111 E CA -0.532 55.892 56.400 0.040 0.000 0.787 111 E CB 1.337 31.061 29.700 0.040 0.000 1.307 111 E HN 0.344 nan 8.360 nan 0.000 0.458 118 K N 0.868 121.320 120.400 0.087 0.000 2.030 118 K HA -0.304 4.020 4.320 0.007 0.000 0.222 118 K C 1.841 178.517 176.600 0.127 0.000 1.056 118 K CA 2.677 59.020 56.287 0.093 0.000 0.957 118 K CB -0.013 32.529 32.500 0.069 0.000 0.727 118 K HN 0.353 nan 8.250 nan 0.000 0.452 119 Q N -0.921 118.978 119.800 0.165 0.000 2.124 119 Q HA -0.079 4.266 4.340 0.007 0.000 0.202 119 Q C 1.731 177.852 176.000 0.202 0.000 0.977 119 Q CA 2.106 58.013 55.803 0.173 0.000 0.850 119 Q CB -0.313 28.543 28.738 0.198 0.000 0.901 119 Q HN 0.538 nan 8.270 nan 0.000 0.429 120 W N 0.304 121.593 121.300 -0.019 0.000 2.418 120 W HA -0.012 4.652 4.660 0.007 0.000 0.292 120 W C 2.299 178.808 176.519 -0.016 0.000 1.213 120 W CA 1.303 58.629 57.345 -0.032 0.000 1.283 120 W CB -0.443 29.006 29.460 -0.019 0.000 1.119 120 W HN 0.266 nan 8.180 nan 0.000 0.542 121 R N 0.259 120.895 120.500 0.226 0.000 2.075 121 R HA -0.108 4.236 4.340 0.007 0.000 0.232 121 R C 1.560 177.896 176.300 0.061 0.000 1.126 121 R CA 2.012 58.191 56.100 0.132 0.000 0.963 121 R CB -0.975 29.391 30.300 0.110 0.000 0.858 121 R HN -0.054 nan 8.270 nan 0.000 0.435 122 D N 1.195 121.627 120.400 0.052 0.000 2.103 122 D HA -0.159 4.485 4.640 0.007 0.000 0.190 122 D C 2.008 178.298 176.300 -0.018 0.000 0.997 122 D CA 2.238 56.247 54.000 0.015 0.000 0.833 122 D CB -0.504 40.307 40.800 0.018 0.000 0.961 122 D HN 0.430 nan 8.370 nan 0.000 0.447 123 A N 0.066 122.855 122.820 -0.050 0.000 1.902 123 A HA -0.206 4.118 4.320 0.007 0.000 0.217 123 A C 2.580 180.098 177.584 -0.110 0.000 1.181 123 A CA 1.587 53.555 52.037 -0.115 0.000 0.623 123 A CB -1.043 17.822 19.000 -0.225 0.000 0.818 123 A HN 0.393 nan 8.150 nan 0.000 0.443 124 C N -0.888 118.362 119.300 -0.083 0.000 2.429 124 C HA -0.102 4.362 4.460 0.007 0.000 0.277 124 C C 2.500 177.479 174.990 -0.019 0.000 1.262 124 C CA 1.328 60.314 59.018 -0.053 0.000 1.733 124 C CB -1.201 26.557 27.740 0.030 0.000 2.010 124 C HN 0.757 nan 8.230 nan 0.000 0.483 125 D N 0.580 120.977 120.400 -0.005 0.000 2.106 125 D HA -0.128 4.517 4.640 0.007 0.000 0.191 125 D C 2.268 178.568 176.300 -0.001 0.000 0.997 125 D CA 1.817 55.816 54.000 -0.002 0.000 0.834 125 D CB -0.157 40.636 40.800 -0.012 0.000 0.956 125 D HN 0.339 nan 8.370 nan 0.000 0.448 126 S N -0.716 114.975 115.700 -0.015 0.000 2.359 126 S HA -0.178 4.296 4.470 0.007 0.000 0.224 126 S C 2.016 176.613 174.600 -0.005 0.000 1.035 126 S CA 1.344 59.536 58.200 -0.013 0.000 1.018 126 S CB -0.471 62.712 63.200 -0.029 0.000 0.876 126 S HN 0.471 nan 8.310 nan 0.000 0.448 127 A N 0.450 123.256 122.820 -0.024 0.000 1.968 127 A HA 0.058 4.383 4.320 0.007 0.000 0.217 127 A C 2.063 179.671 177.584 0.040 0.000 1.169 127 A CA 0.993 53.020 52.037 -0.016 0.000 0.638 127 A CB -0.440 18.517 19.000 -0.072 0.000 0.812 127 A HN 0.432 nan 8.150 nan 0.000 0.446 128 L N -0.343 120.907 121.223 0.047 0.000 2.131 128 L HA -0.016 4.328 4.340 0.007 0.000 0.206 128 L C 2.456 179.415 176.870 0.148 0.000 1.087 128 L CA 1.476 56.388 54.840 0.120 0.000 0.767 128 L CB -0.374 41.736 42.059 0.086 0.000 0.917 128 L HN 0.312 nan 8.230 nan 0.000 0.441 129 R N -0.370 120.178 120.500 0.080 0.000 2.073 129 R HA -0.138 4.206 4.340 0.007 0.000 0.234 129 R C 2.290 178.629 176.300 0.065 0.000 1.134 129 R CA 1.332 57.468 56.100 0.061 0.000 0.952 129 R CB -0.875 29.447 30.300 0.037 0.000 0.850 129 R HN 0.488 nan 8.270 nan 0.000 0.433 130 A N 1.113 123.976 122.820 0.072 0.000 1.859 130 A HA -0.274 4.050 4.320 0.007 0.000 0.217 130 A C 2.102 179.759 177.584 0.123 0.000 1.198 130 A CA 1.734 53.815 52.037 0.074 0.000 0.629 130 A CB -1.006 18.033 19.000 0.064 0.000 0.830 130 A HN 0.523 nan 8.150 nan 0.000 0.446 131 Y N 0.571 120.900 120.300 0.047 0.000 2.165 131 Y HA -0.173 4.381 4.550 0.006 0.000 0.286 131 Y C 2.262 178.264 175.900 0.170 0.000 1.155 131 Y CA 1.939 60.090 58.100 0.086 0.000 1.164 131 Y CB -0.432 38.033 38.460 0.009 0.000 0.978 131 Y HN 0.051 nan 8.280 nan 0.000 0.513 132 V N 1.907 121.804 119.914 -0.027 0.000 2.358 132 V HA -0.294 3.830 4.120 0.007 0.000 0.246 132 V C 2.399 178.472 176.094 -0.036 0.000 1.047 132 V CA 2.322 64.588 62.300 -0.057 0.000 1.035 132 V CB -0.778 31.027 31.823 -0.031 0.000 0.658 132 V HN 0.554 nan 8.190 nan 0.000 0.452 133 K N -0.150 120.228 120.400 -0.036 0.000 2.283 133 K HA -0.189 4.135 4.320 0.007 0.000 0.202 133 K C 1.429 177.975 176.600 -0.090 0.000 1.048 133 K CA 1.918 58.168 56.287 -0.063 0.000 0.948 133 K CB -0.265 32.209 32.500 -0.045 0.000 0.742 133 K HN 0.321 nan 8.250 nan 0.000 0.458 134 D N 0.215 120.568 120.400 -0.079 0.000 2.234 134 D HA -0.049 4.595 4.640 0.007 0.000 0.205 134 D C 0.955 177.004 176.300 -0.418 0.000 0.962 134 D CA 1.041 54.933 54.000 -0.181 0.000 0.855 134 D CB 0.166 40.917 40.800 -0.081 0.000 0.951 134 D HN 0.480 nan 8.370 nan 0.000 0.500 135 H N -2.559 116.302 119.070 -0.349 0.000 3.255 135 H HA 0.211 4.771 4.556 0.007 0.000 0.256 135 H C -0.494 174.427 175.328 -0.680 0.000 1.049 135 H CA -0.033 55.699 56.048 -0.528 0.000 1.202 135 H CB 0.563 29.878 29.762 -0.744 0.000 1.497 135 H HN -0.010 nan 8.280 nan 0.000 0.503 136 Y N 0.629 120.766 120.300 -0.271 0.000 2.328 136 Y HA 0.266 4.820 4.550 0.006 0.000 0.333 136 Y C -1.707 174.039 175.900 -0.257 0.000 0.958 136 Y CA -2.666 55.264 58.100 -0.285 0.000 1.167 136 Y CB 1.578 39.846 38.460 -0.319 0.000 1.151 136 Y HN 0.009 nan 8.280 nan 0.000 0.470 137 P HA -0.116 nan 4.420 nan 0.000 0.216 137 P C -0.258 176.936 177.300 -0.176 0.000 1.150 137 P CA 1.525 64.550 63.100 -0.125 0.000 0.837 137 P CB 0.318 31.962 31.700 -0.094 0.000 0.786 138 N N -1.306 117.257 118.700 -0.229 0.000 2.610 138 N HA 0.297 5.041 4.740 0.007 0.000 0.307 138 N C -0.016 175.080 175.510 -0.689 0.000 1.813 138 N CA -0.198 52.597 53.050 -0.424 0.000 0.901 138 N CB 0.663 38.925 38.487 -0.376 0.000 1.354 138 N HN -0.020 nan 8.380 nan 0.000 0.491 139 G N -0.101 108.360 108.800 -0.565 0.000 2.476 139 G HA2 0.615 4.579 3.960 0.007 0.000 0.286 139 G HA3 0.615 4.579 3.960 0.007 0.000 0.286 139 G C -0.765 173.614 174.900 -0.869 0.000 1.177 139 G CA -0.076 44.677 45.100 -0.579 0.000 0.870 139 G HN 0.129 nan 8.290 nan 0.000 0.528 140 F N -0.739 119.145 119.950 -0.110 0.000 2.629 140 F HA 0.656 5.187 4.527 0.007 0.000 0.316 140 F C 0.476 176.236 175.800 -0.067 0.000 1.081 140 F CA -0.908 57.048 58.000 -0.073 0.000 0.954 140 F CB 1.835 40.803 39.000 -0.053 0.000 1.337 140 F HN 0.770 nan 8.300 nan 0.000 0.474 141 C N -1.230 118.162 119.300 0.153 0.000 3.291 141 C HA 0.976 5.441 4.460 0.007 0.000 0.316 141 C C -1.092 173.902 174.990 0.005 0.000 1.391 141 C CA -0.768 58.291 59.018 0.068 0.000 1.394 141 C CB 1.615 29.390 27.740 0.059 0.000 1.744 141 C HN 0.920 nan 8.230 nan 0.000 0.461 142 T N 1.047 115.567 114.554 -0.057 0.000 3.193 142 T HA 0.571 4.926 4.350 0.007 0.000 0.332 142 T C -1.138 173.402 174.700 -0.268 0.000 1.208 142 T CA -0.355 61.625 62.100 -0.200 0.000 1.080 142 T CB 1.545 70.258 68.868 -0.259 0.000 1.180 142 T HN 0.874 nan 8.240 nan 0.000 0.469 143 V N 3.708 123.427 119.914 -0.325 0.000 2.495 143 V HA 0.583 4.707 4.120 0.007 0.000 0.298 143 V C -1.267 174.620 176.094 -0.344 0.000 1.031 143 V CA -0.894 61.285 62.300 -0.202 0.000 0.871 143 V CB 1.039 32.838 31.823 -0.040 0.000 0.988 143 V HN 0.837 nan 8.190 nan 0.000 0.432 144 Y N 1.676 121.995 120.300 0.031 0.000 2.409 144 Y HA 0.763 5.317 4.550 0.007 0.000 0.339 144 Y C 0.711 176.645 175.900 0.056 0.000 1.033 144 Y CA -0.749 57.372 58.100 0.034 0.000 1.094 144 Y CB 2.227 40.695 38.460 0.013 0.000 1.210 144 Y HN 0.706 nan 8.280 nan 0.000 0.456 145 G N 2.814 111.741 108.800 0.212 0.000 2.487 145 G HA2 0.671 4.635 3.960 0.007 0.000 0.314 145 G HA3 0.671 4.635 3.960 0.007 0.000 0.314 145 G C -1.274 173.703 174.900 0.127 0.000 1.267 145 G CA -0.788 44.406 45.100 0.156 0.000 0.937 145 G HN 0.651 nan 8.290 nan 0.000 0.481 146 K N -0.208 120.250 120.400 0.096 0.000 2.507 146 K HA 0.718 5.042 4.320 0.007 0.000 0.284 146 K C -1.057 175.565 176.600 0.038 0.000 1.038 146 K CA -0.994 55.332 56.287 0.064 0.000 0.903 146 K CB 1.379 33.917 32.500 0.064 0.000 1.531 146 K HN 0.222 nan 8.250 nan 0.000 0.430 147 S N 0.616 116.330 115.700 0.024 0.000 2.433 147 S HA 0.448 4.922 4.470 0.007 0.000 0.310 147 S C -0.815 173.793 174.600 0.013 0.000 1.097 147 S CA -0.690 57.517 58.200 0.012 0.000 1.103 147 S CB 0.177 63.379 63.200 0.003 0.000 0.992 147 S HN 0.360 nan 8.310 nan 0.000 0.469 148 I N 3.361 123.939 120.570 0.013 0.000 2.330 148 I HA 0.264 4.439 4.170 0.007 0.000 0.286 148 I C -0.343 175.778 176.117 0.006 0.000 1.025 148 I CA -0.246 61.061 61.300 0.012 0.000 1.197 148 I CB 0.608 38.617 38.000 0.016 0.000 1.358 148 I HN 0.520 nan 8.210 nan 0.000 0.467 149 D N 5.954 126.356 120.400 0.003 0.000 2.740 149 D HA -0.166 4.479 4.640 0.007 0.000 0.231 149 D C 1.226 177.526 176.300 -0.001 0.000 1.194 149 D CA 1.727 55.727 54.000 0.000 0.000 0.673 149 D CB -0.971 39.829 40.800 -0.000 0.000 0.995 149 D HN 1.080 nan 8.370 nan 0.000 0.411 150 G N -0.785 108.013 108.800 -0.002 0.000 2.241 150 G HA2 -0.352 3.612 3.960 0.007 0.000 0.244 150 G HA3 -0.352 3.612 3.960 0.007 0.000 0.244 150 G C 0.301 175.197 174.900 -0.007 0.000 0.998 150 G CA 0.343 45.440 45.100 -0.005 0.000 0.621 150 G HN 0.549 nan 8.290 nan 0.000 0.519 151 Q N 0.647 120.445 119.800 -0.003 0.000 2.266 151 Q HA 0.559 4.903 4.340 0.007 0.000 0.261 151 Q C 0.191 176.189 176.000 -0.004 0.000 0.985 151 Q CA -0.649 55.152 55.803 -0.005 0.000 0.873 151 Q CB 1.035 29.775 28.738 0.003 0.000 1.306 151 Q HN 0.628 nan 8.270 nan 0.000 0.447 152 Q N 0.365 120.154 119.800 -0.018 0.000 2.267 152 Q HA 0.493 4.837 4.340 0.007 0.000 0.255 152 Q C -0.670 175.339 176.000 0.014 0.000 0.923 152 Q CA -0.574 55.217 55.803 -0.021 0.000 0.925 152 Q CB 1.303 29.994 28.738 -0.078 0.000 1.195 152 Q HN 0.533 nan 8.270 nan 0.000 0.417 153 T N 0.539 115.122 114.554 0.049 0.000 2.909 153 T HA 0.563 4.917 4.350 0.007 0.000 0.299 153 T C -0.649 174.142 174.700 0.152 0.000 1.073 153 T CA -0.880 61.281 62.100 0.102 0.000 0.999 153 T CB 1.146 70.058 68.868 0.073 0.000 1.098 153 T HN 0.509 nan 8.240 nan 0.000 0.477 154 I N 3.400 124.118 120.570 0.247 0.000 2.359 154 I HA 0.498 4.672 4.170 0.007 0.000 0.294 154 I C -0.154 176.134 176.117 0.284 0.000 0.987 154 I CA -1.474 60.004 61.300 0.297 0.000 1.225 154 I CB 1.264 39.508 38.000 0.406 0.000 1.366 154 I HN 0.743 nan 8.210 nan 0.000 0.466 155 I N 5.173 125.871 120.570 0.215 0.000 2.410 155 I HA 0.483 4.657 4.170 0.007 0.000 0.286 155 I C -0.097 176.137 176.117 0.196 0.000 1.009 155 I CA -0.489 60.887 61.300 0.127 0.000 1.111 155 I CB 1.920 39.834 38.000 -0.143 0.000 1.262 155 I HN 0.637 nan 8.210 nan 0.000 0.443 156 A N 6.136 129.105 122.820 0.249 0.000 2.267 156 A HA 0.638 4.963 4.320 0.007 0.000 0.315 156 A C -0.678 177.064 177.584 0.262 0.000 1.297 156 A CA -0.370 51.812 52.037 0.240 0.000 0.865 156 A CB 0.482 19.655 19.000 0.288 0.000 1.165 156 A HN 0.754 nan 8.150 nan 0.000 0.513 157 C N 2.689 122.078 119.300 0.148 0.000 2.341 157 C HA 0.702 5.166 4.460 0.007 0.000 0.338 157 C C 0.144 175.236 174.990 0.170 0.000 1.257 157 C CA -0.434 58.652 59.018 0.113 0.000 1.883 157 C CB -0.230 27.282 27.740 -0.379 0.000 2.334 157 C HN 0.699 nan 8.230 nan 0.000 0.524 158 I N 2.806 123.585 120.570 0.350 0.000 2.447 158 I HA 0.380 4.554 4.170 0.007 0.000 0.287 158 I C -0.316 176.036 176.117 0.392 0.000 1.023 158 I CA -0.107 61.344 61.300 0.251 0.000 1.083 158 I CB 1.385 39.460 38.000 0.125 0.000 1.245 158 I HN 0.596 nan 8.210 nan 0.000 0.434 159 E N 4.859 125.242 120.200 0.304 0.000 2.199 159 E HA 0.582 4.936 4.350 0.007 0.000 0.269 159 E C -1.686 175.017 176.600 0.172 0.000 0.899 159 E CA -0.246 56.369 56.400 0.359 0.000 0.772 159 E CB 2.409 32.385 29.700 0.460 0.000 1.155 159 E HN 0.538 nan 8.360 nan 0.000 0.408 160 S N 4.113 119.933 115.700 0.201 0.000 2.546 160 S HA 0.532 5.006 4.470 0.007 0.000 0.272 160 S C -1.288 173.410 174.600 0.165 0.000 1.140 160 S CA -0.655 57.573 58.200 0.046 0.000 0.920 160 S CB 0.651 63.889 63.200 0.063 0.000 1.083 160 S HN 0.644 nan 8.310 nan 0.000 0.476 161 H N 1.936 121.025 119.070 0.031 0.000 2.990 161 H HA 0.579 5.139 4.556 0.007 0.000 0.343 161 H C -1.756 173.498 175.328 -0.124 0.000 1.270 161 H CA -0.989 55.044 56.048 -0.025 0.000 1.118 161 H CB 1.263 30.893 29.762 -0.220 0.000 1.861 161 H HN 0.474 nan 8.280 nan 0.000 0.544 162 Q N 1.619 121.553 119.800 0.224 0.000 2.303 162 Q HA 0.268 4.613 4.340 0.007 0.000 0.267 162 Q C -1.569 174.609 176.000 0.298 0.000 1.011 162 Q CA -0.591 55.332 55.803 0.200 0.000 0.740 162 Q CB 2.197 31.161 28.738 0.378 0.000 1.250 162 Q HN 0.356 nan 8.270 nan 0.000 0.458 163 F N 2.093 122.111 119.950 0.113 0.000 2.385 163 F HA 0.333 4.864 4.527 0.007 0.000 0.360 163 F C 0.816 176.435 175.800 -0.302 0.000 1.122 163 F CA -0.831 57.129 58.000 -0.068 0.000 1.090 163 F CB 1.168 40.166 39.000 -0.004 0.000 1.150 163 F HN 0.239 nan 8.300 nan 0.000 0.472 164 Q N 4.930 124.471 119.800 -0.433 0.000 2.943 164 Q HA 0.219 4.564 4.340 0.007 0.000 0.327 164 Q C -2.041 173.638 176.000 -0.535 0.000 0.937 164 Q CA -1.469 53.923 55.803 -0.685 0.000 0.914 164 Q CB 1.427 29.280 28.738 -1.475 0.000 1.339 164 Q HN 0.309 nan 8.270 nan 0.000 0.417 165 P HA -0.173 nan 4.420 nan 0.000 0.216 165 P C 0.982 178.043 177.300 -0.397 0.000 1.153 165 P CA 1.287 64.271 63.100 -0.193 0.000 0.858 165 P CB 0.427 32.077 31.700 -0.082 0.000 0.789 166 K N -0.972 119.193 120.400 -0.392 0.000 2.360 166 K HA -0.065 4.260 4.320 0.007 0.000 0.201 166 K C 0.874 177.026 176.600 -0.747 0.000 1.046 166 K CA 1.083 57.078 56.287 -0.485 0.000 0.945 166 K CB -0.549 31.780 32.500 -0.285 0.000 0.750 166 K HN 0.239 nan 8.250 nan 0.000 0.464 167 N N -0.477 117.816 118.700 -0.679 0.000 2.282 167 N HA 0.145 4.889 4.740 0.007 0.000 0.240 167 N C -1.127 174.099 175.510 -0.474 0.000 1.182 167 N CA -0.250 52.481 53.050 -0.531 0.000 0.874 167 N CB 0.413 38.831 38.487 -0.115 0.000 1.126 167 N HN -0.066 nan 8.380 nan 0.000 0.516 168 F N 0.664 120.307 119.950 -0.513 0.000 2.983 168 F HA -0.229 4.303 4.527 0.007 0.000 0.288 168 F C -0.424 174.904 175.800 -0.788 0.000 0.980 168 F CA 0.175 57.492 58.000 -1.138 0.000 0.965 168 F CB -2.060 36.202 39.000 -1.230 0.000 0.967 168 F HN 0.296 nan 8.300 nan 0.000 0.800 169 W N -0.541 120.654 121.300 -0.176 0.000 3.419 169 W HA 0.708 5.372 4.660 0.007 0.000 0.298 169 W C -1.389 175.305 176.519 0.293 0.000 1.260 169 W CA -0.822 56.619 57.345 0.159 0.000 1.199 169 W CB 1.327 30.908 29.460 0.202 0.000 1.349 169 W HN -0.051 nan 8.180 nan 0.000 0.557 170 N N 0.332 119.475 118.700 0.739 0.000 2.494 170 N HA 0.690 5.434 4.740 0.007 0.000 0.270 170 N C -1.129 174.815 175.510 0.724 0.000 1.285 170 N CA -0.466 52.965 53.050 0.634 0.000 0.812 170 N CB 2.265 40.961 38.487 0.348 0.000 1.557 170 N HN 0.838 nan 8.380 nan 0.000 0.487 171 G N -0.073 109.155 108.800 0.714 0.000 2.703 171 G HA2 0.625 4.589 3.960 0.007 0.000 0.294 171 G HA3 0.625 4.589 3.960 0.007 0.000 0.294 171 G C -1.620 173.613 174.900 0.554 0.000 1.451 171 G CA -0.565 44.880 45.100 0.574 0.000 0.869 171 G HN 0.559 nan 8.290 nan 0.000 0.516 172 R N 0.395 121.172 120.500 0.461 0.000 2.566 172 R HA 0.428 4.772 4.340 0.007 0.000 0.271 172 R C -1.958 174.600 176.300 0.429 0.000 1.071 172 R CA -0.922 55.447 56.100 0.450 0.000 0.915 172 R CB 1.975 32.524 30.300 0.415 0.000 1.228 172 R HN 0.586 nan 8.270 nan 0.000 0.449 173 W N 6.070 127.525 121.300 0.258 0.000 2.478 173 W HA 0.529 5.195 4.660 0.010 0.000 0.318 173 W C -1.337 175.297 176.519 0.193 0.000 1.062 173 W CA -0.801 56.698 57.345 0.257 0.000 1.210 173 W CB 1.285 30.954 29.460 0.349 0.000 1.325 173 W HN 0.633 nan 8.180 nan 0.000 0.496 174 R N 3.601 124.128 120.500 0.046 0.000 2.561 174 R HA 0.498 4.842 4.340 0.007 0.000 0.297 174 R C -0.596 175.683 176.300 -0.035 0.000 0.969 174 R CA -0.622 55.539 56.100 0.100 0.000 0.879 174 R CB 2.191 32.335 30.300 -0.260 0.000 1.178 174 R HN 0.419 nan 8.270 nan 0.000 0.445 175 S N 0.924 116.847 115.700 0.372 0.000 2.536 175 S HA 0.491 4.965 4.470 0.007 0.000 0.298 175 S C -0.821 174.067 174.600 0.479 0.000 1.083 175 S CA -1.003 57.412 58.200 0.359 0.000 0.995 175 S CB 2.398 66.043 63.200 0.741 0.000 1.058 175 S HN 0.669 nan 8.310 nan 0.000 0.488 176 E N 1.243 121.578 120.200 0.225 0.000 2.265 176 E HA 0.358 4.713 4.350 0.007 0.000 0.262 176 E C -2.116 174.466 176.600 -0.030 0.000 0.889 176 E CA -0.462 56.095 56.400 0.262 0.000 0.789 176 E CB 1.041 30.934 29.700 0.323 0.000 1.221 176 E HN 0.730 nan 8.360 nan 0.000 0.414 177 W N 3.976 125.273 121.300 -0.004 0.000 2.532 177 W HA 0.409 5.074 4.660 0.009 0.000 0.321 177 W C -0.127 176.219 176.519 -0.288 0.000 1.037 177 W CA -0.714 56.508 57.345 -0.206 0.000 1.220 177 W CB 1.607 30.967 29.460 -0.167 0.000 1.361 177 W HN 0.163 nan 8.180 nan 0.000 0.468 178 K N 4.042 124.285 120.400 -0.260 0.000 2.425 178 K HA 0.386 4.710 4.320 0.007 0.000 0.259 178 K C -1.595 174.790 176.600 -0.359 0.000 0.978 178 K CA -0.673 55.492 56.287 -0.203 0.000 0.883 178 K CB 0.534 32.956 32.500 -0.130 0.000 1.110 178 K HN 0.388 nan 8.250 nan 0.000 0.436 179 F N 2.477 122.419 119.950 -0.015 0.000 2.293 179 F HA 0.119 4.652 4.527 0.008 0.000 0.370 179 F C 0.968 176.783 175.800 0.025 0.000 1.090 179 F CA -0.689 57.263 58.000 -0.079 0.000 1.133 179 F CB 1.539 40.366 39.000 -0.287 0.000 1.360 179 F HN 0.295 nan 8.300 nan 0.000 0.489 180 T N 4.117 118.752 114.554 0.135 0.000 2.749 180 T HA 0.569 4.924 4.350 0.007 0.000 0.295 180 T C -0.246 174.532 174.700 0.129 0.000 0.936 180 T CA -0.386 61.779 62.100 0.109 0.000 1.060 180 T CB -0.010 68.887 68.868 0.048 0.000 0.904 180 T HN 0.413 nan 8.240 nan 0.000 0.500 181 I N 5.577 126.212 120.570 0.109 0.000 2.312 181 I HA 0.300 4.474 4.170 0.007 0.000 0.290 181 I C 0.571 176.701 176.117 0.021 0.000 1.008 181 I CA -0.586 60.771 61.300 0.094 0.000 1.226 181 I CB 1.567 39.586 38.000 0.031 0.000 1.371 181 I HN 0.832 nan 8.210 nan 0.000 0.468 182 T N 3.279 117.862 114.554 0.047 0.000 3.410 182 T HA 0.390 4.744 4.350 0.007 0.000 0.328 182 T C -2.583 172.137 174.700 0.033 0.000 1.567 182 T CA -2.103 60.011 62.100 0.023 0.000 1.626 182 T CB 0.326 69.212 68.868 0.030 0.000 0.939 182 T HN 0.116 nan 8.240 nan 0.000 0.656 183 P HA 0.189 nan 4.420 nan 0.000 0.264 183 P C -2.017 175.308 177.300 0.041 0.000 1.183 183 P CA -0.865 62.261 63.100 0.043 0.000 0.763 183 P CB 0.054 31.765 31.700 0.018 0.000 0.807 184 P HA 0.127 nan 4.420 nan 0.000 0.243 184 P C -0.743 176.616 177.300 0.098 0.000 1.672 184 P CA 0.005 63.151 63.100 0.077 0.000 1.000 184 P CB -0.166 31.572 31.700 0.063 0.000 1.562 185 T N -2.761 111.853 114.554 0.101 0.000 2.907 185 T HA 0.821 5.175 4.350 0.007 0.000 0.292 185 T C -0.769 174.030 174.700 0.164 0.000 1.043 185 T CA -1.063 61.111 62.100 0.125 0.000 1.003 185 T CB 2.457 71.380 68.868 0.092 0.000 1.084 185 T HN 0.024 nan 8.240 nan 0.000 0.483 186 A N 2.064 125.012 122.820 0.213 0.000 2.353 186 A HA 0.644 4.968 4.320 0.007 0.000 0.299 186 A C -0.575 177.119 177.584 0.182 0.000 1.089 186 A CA -0.929 51.257 52.037 0.248 0.000 0.736 186 A CB 1.207 20.472 19.000 0.441 0.000 1.195 186 A HN 0.629 nan 8.150 nan 0.000 0.447 187 Q N 1.336 121.208 119.800 0.120 0.000 2.288 187 Q HA 0.378 4.722 4.340 0.007 0.000 0.258 187 Q C -0.409 175.603 176.000 0.021 0.000 0.957 187 Q CA -0.081 55.759 55.803 0.063 0.000 0.919 187 Q CB 1.429 30.187 28.738 0.034 0.000 1.185 187 Q HN 0.417 nan 8.270 nan 0.000 0.408 188 V N 1.782 121.686 119.914 -0.016 0.000 2.398 188 V HA 0.745 4.869 4.120 0.007 0.000 0.286 188 V C -0.279 175.704 176.094 -0.184 0.000 1.026 188 V CA -0.713 61.499 62.300 -0.146 0.000 0.868 188 V CB 1.479 33.273 31.823 -0.048 0.000 0.982 188 V HN 0.832 nan 8.190 nan 0.000 0.443 189 A N 4.189 126.836 122.820 -0.288 0.000 2.386 189 A HA 1.020 5.344 4.320 0.007 0.000 0.311 189 A C -0.424 176.882 177.584 -0.465 0.000 1.068 189 A CA -0.247 51.613 52.037 -0.295 0.000 0.743 189 A CB 1.872 20.753 19.000 -0.199 0.000 1.258 189 A HN 1.470 nan 8.150 nan 0.000 0.429 190 A N 0.980 123.445 122.820 -0.591 0.000 2.574 190 A HA 0.705 5.030 4.320 0.007 0.000 0.297 190 A C -1.450 175.757 177.584 -0.629 0.000 1.062 190 A CA -0.426 51.070 52.037 -0.901 0.000 0.686 190 A CB 1.460 19.197 19.000 -2.106 0.000 1.285 190 A HN 1.379 nan 8.150 nan 0.000 0.403 191 V N 2.503 122.110 119.914 -0.512 0.000 2.487 191 V HA 0.477 4.602 4.120 0.007 0.000 0.298 191 V C -0.530 175.324 176.094 -0.400 0.000 1.028 191 V CA -0.291 61.789 62.300 -0.366 0.000 0.860 191 V CB 1.306 32.998 31.823 -0.219 0.000 0.991 191 V HN 0.728 nan 8.190 nan 0.000 0.427 192 L N 5.174 126.110 121.223 -0.478 0.000 2.307 192 L HA 0.665 5.009 4.340 0.007 0.000 0.284 192 L C -0.189 176.376 176.870 -0.507 0.000 1.023 192 L CA -0.532 53.935 54.840 -0.623 0.000 0.810 192 L CB 1.557 42.987 42.059 -1.048 0.000 1.231 192 L HN 0.525 nan 8.230 nan 0.000 0.423 193 K N 4.612 124.742 120.400 -0.449 0.000 2.482 193 K HA 0.698 5.022 4.320 0.007 0.000 0.251 193 K C -1.360 175.119 176.600 -0.203 0.000 0.936 193 K CA -0.524 55.630 56.287 -0.223 0.000 0.791 193 K CB 2.988 35.365 32.500 -0.204 0.000 1.213 193 K HN 0.451 nan 8.250 nan 0.000 0.428 194 I N 2.202 122.773 120.570 0.001 0.000 2.582 194 I HA 0.258 4.432 4.170 0.007 0.000 0.292 194 I C -0.978 175.226 176.117 0.145 0.000 1.066 194 I CA -0.703 60.660 61.300 0.105 0.000 1.053 194 I CB 2.412 40.509 38.000 0.163 0.000 1.241 194 I HN 0.532 nan 8.210 nan 0.000 0.421 195 Q N 5.414 125.329 119.800 0.191 0.000 2.304 195 Q HA 0.673 5.017 4.340 0.007 0.000 0.270 195 Q C -2.136 174.027 176.000 0.272 0.000 1.035 195 Q CA -0.566 55.357 55.803 0.200 0.000 0.781 195 Q CB 2.732 31.567 28.738 0.162 0.000 1.261 195 Q HN 0.499 nan 8.270 nan 0.000 0.444 196 V N 3.782 123.862 119.914 0.276 0.000 2.656 196 V HA 0.424 4.548 4.120 0.007 0.000 0.307 196 V C -0.970 175.360 176.094 0.394 0.000 1.051 196 V CA -0.638 61.865 62.300 0.338 0.000 0.893 196 V CB 1.854 33.845 31.823 0.279 0.000 0.999 196 V HN 0.822 nan 8.190 nan 0.000 0.426 197 H N 4.364 123.642 119.070 0.346 0.000 2.658 197 H HA 0.477 5.037 4.556 0.006 0.000 0.337 197 H C -2.140 173.524 175.328 0.561 0.000 1.009 197 H CA -0.528 55.733 56.048 0.355 0.000 1.231 197 H CB 1.660 31.562 29.762 0.233 0.000 1.508 197 H HN 0.737 nan 8.280 nan 0.000 0.517 198 Y N 6.573 126.977 120.300 0.173 0.000 2.350 198 Y HA 0.223 4.777 4.550 0.006 0.000 0.338 198 Y C -1.314 174.638 175.900 0.087 0.000 0.961 198 Y CA -0.805 57.395 58.100 0.168 0.000 1.100 198 Y CB 0.809 39.353 38.460 0.139 0.000 1.179 198 Y HN 0.657 nan 8.280 nan 0.000 0.454 199 Y N 2.712 122.659 120.300 -0.587 0.000 2.696 199 Y HA 0.436 4.989 4.550 0.006 0.000 0.255 199 Y C -0.375 175.245 175.900 -0.467 0.000 1.103 199 Y CA -0.924 56.943 58.100 -0.389 0.000 1.126 199 Y CB 0.067 38.330 38.460 -0.328 0.000 1.197 199 Y HN 0.545 nan 8.280 nan 0.000 0.574 200 E N 2.317 122.036 120.200 -0.802 0.000 2.152 200 E HA 0.078 4.433 4.350 0.007 0.000 0.285 200 E C -0.297 176.189 176.600 -0.191 0.000 1.043 200 E CA -0.142 55.890 56.400 -0.614 0.000 0.839 200 E CB 0.261 29.764 29.700 -0.328 0.000 1.069 200 E HN 0.440 nan 8.360 nan 0.000 0.399 201 D N 2.891 123.151 120.400 -0.233 0.000 2.811 201 D HA -0.199 4.445 4.640 0.007 0.000 0.231 201 D C -0.019 176.290 176.300 0.016 0.000 1.157 201 D CA 1.470 55.425 54.000 -0.075 0.000 0.716 201 D CB -1.181 39.613 40.800 -0.010 0.000 1.077 201 D HN 0.733 nan 8.370 nan 0.000 0.428 202 G N -0.397 108.417 108.800 0.023 0.000 2.360 202 G HA2 0.383 4.348 3.960 0.007 0.000 0.276 202 G HA3 0.383 4.348 3.960 0.007 0.000 0.276 202 G C -1.660 173.334 174.900 0.157 0.000 1.256 202 G CA -0.227 44.932 45.100 0.099 0.000 0.890 202 G HN 0.193 nan 8.290 nan 0.000 0.486 203 N N -0.434 118.388 118.700 0.203 0.000 2.793 203 N HA 0.468 5.212 4.740 0.007 0.000 0.251 203 N C -1.523 174.150 175.510 0.272 0.000 1.308 203 N CA -0.207 53.014 53.050 0.285 0.000 0.781 203 N CB 1.579 40.202 38.487 0.227 0.000 1.439 203 N HN 0.506 nan 8.380 nan 0.000 0.562 204 V N 3.348 123.468 119.914 0.342 0.000 2.417 204 V HA 0.538 4.663 4.120 0.007 0.000 0.291 204 V C -0.283 176.014 176.094 0.338 0.000 1.024 204 V CA -0.477 61.989 62.300 0.277 0.000 0.861 204 V CB 1.628 33.581 31.823 0.218 0.000 0.985 204 V HN 0.496 nan 8.190 nan 0.000 0.436 205 Q N 3.497 123.443 119.800 0.243 0.000 2.347 205 Q HA 0.547 4.892 4.340 0.007 0.000 0.271 205 Q C -1.320 174.779 176.000 0.165 0.000 1.064 205 Q CA -0.999 54.946 55.803 0.237 0.000 0.800 205 Q CB 3.132 31.980 28.738 0.183 0.000 1.304 205 Q HN 0.583 nan 8.270 nan 0.000 0.438 206 L N 2.601 123.933 121.223 0.181 0.000 2.290 206 L HA 0.433 4.777 4.340 0.007 0.000 0.284 206 L C -1.283 175.668 176.870 0.135 0.000 1.078 206 L CA -0.198 54.727 54.840 0.142 0.000 0.815 206 L CB 1.311 43.480 42.059 0.183 0.000 1.162 206 L HN 0.434 nan 8.230 nan 0.000 0.435 207 V N 4.937 124.912 119.914 0.102 0.000 2.483 207 V HA 0.657 4.781 4.120 0.007 0.000 0.297 207 V C -0.350 175.811 176.094 0.112 0.000 1.027 207 V CA -0.268 62.097 62.300 0.109 0.000 0.855 207 V CB 1.626 33.508 31.823 0.099 0.000 0.995 207 V HN 0.897 nan 8.190 nan 0.000 0.424 208 S N 4.263 120.046 115.700 0.139 0.000 2.549 208 S HA 0.891 5.365 4.470 0.007 0.000 0.280 208 S C -1.238 173.509 174.600 0.244 0.000 1.109 208 S CA -0.510 57.784 58.200 0.156 0.000 0.905 208 S CB 1.449 64.724 63.200 0.125 0.000 1.081 208 S HN 1.180 nan 8.310 nan 0.000 0.477 209 H N 0.460 119.577 119.070 0.079 0.000 3.094 209 H HA 0.648 5.207 4.556 0.004 0.000 0.346 209 H C -1.389 173.901 175.328 -0.064 0.000 1.238 209 H CA -0.931 55.095 56.048 -0.036 0.000 1.209 209 H CB 1.090 30.791 29.762 -0.102 0.000 1.911 209 H HN 0.602 nan 8.280 nan 0.000 0.540 210 K N 2.118 122.342 120.400 -0.294 0.000 2.371 210 K HA 0.304 4.629 4.320 0.007 0.000 0.251 210 K C -1.404 175.030 176.600 -0.277 0.000 0.934 210 K CA -0.819 55.281 56.287 -0.311 0.000 0.798 210 K CB 1.729 34.028 32.500 -0.335 0.000 1.204 210 K HN 0.729 nan 8.250 nan 0.000 0.427 211 D N 3.733 124.015 120.400 -0.197 0.000 2.181 211 D HA 0.405 5.049 4.640 0.007 0.000 0.248 211 D C -0.289 175.886 176.300 -0.209 0.000 1.020 211 D CA -0.207 53.681 54.000 -0.188 0.000 0.891 211 D CB 1.581 42.316 40.800 -0.108 0.000 1.187 211 D HN 0.420 nan 8.370 nan 0.000 0.443 212 I N 1.385 121.792 120.570 -0.271 0.000 2.533 212 I HA 0.196 4.371 4.170 0.007 0.000 0.290 212 I C -0.436 175.561 176.117 -0.201 0.000 1.056 212 I CA -0.616 60.544 61.300 -0.233 0.000 1.057 212 I CB 2.041 39.851 38.000 -0.316 0.000 1.240 212 I HN 0.013 nan 8.210 nan 0.000 0.423 213 Q N 4.593 124.324 119.800 -0.114 0.000 2.337 213 Q HA 0.552 4.897 4.340 0.007 0.000 0.270 213 Q C -1.561 174.418 176.000 -0.035 0.000 1.043 213 Q CA -0.768 54.985 55.803 -0.083 0.000 0.794 213 Q CB 3.137 31.838 28.738 -0.061 0.000 1.281 213 Q HN 0.453 nan 8.270 nan 0.000 0.446 214 D N -0.195 120.195 120.400 -0.016 0.000 2.665 214 D HA 0.489 5.134 4.640 0.007 0.000 0.287 214 D C -1.439 174.887 176.300 0.044 0.000 1.266 214 D CA -0.322 53.695 54.000 0.028 0.000 0.830 214 D CB 2.455 43.294 40.800 0.065 0.000 1.356 214 D HN 0.378 nan 8.370 nan 0.000 0.437 215 S N -0.189 115.552 115.700 0.067 0.000 2.536 215 S HA 0.780 5.255 4.470 0.007 0.000 0.287 215 S C -0.944 173.726 174.600 0.115 0.000 1.101 215 S CA -0.587 57.665 58.200 0.086 0.000 0.950 215 S CB 2.051 65.291 63.200 0.067 0.000 1.056 215 S HN 0.289 nan 8.310 nan 0.000 0.481 216 V N 1.705 121.712 119.914 0.154 0.000 3.160 216 V HA 0.509 4.633 4.120 0.007 0.000 0.310 216 V C -0.848 175.359 176.094 0.189 0.000 1.181 216 V CA -0.768 61.643 62.300 0.186 0.000 1.047 216 V CB 2.522 34.504 31.823 0.265 0.000 1.068 216 V HN 0.792 nan 8.190 nan 0.000 0.441 217 Q N 0.416 120.317 119.800 0.169 0.000 2.312 217 Q HA 0.674 5.018 4.340 0.007 0.000 0.236 217 Q C -1.139 174.960 176.000 0.166 0.000 0.965 217 Q CA 0.183 56.068 55.803 0.137 0.000 0.894 217 Q CB 1.693 30.483 28.738 0.087 0.000 1.225 217 Q HN 0.507 nan 8.270 nan 0.000 0.478 218 V N 1.643 121.636 119.914 0.133 0.000 2.888 218 V HA 0.633 4.758 4.120 0.007 0.000 0.309 218 V C -0.460 175.692 176.094 0.098 0.000 1.114 218 V CA 0.285 62.670 62.300 0.141 0.000 0.940 218 V CB 2.207 34.179 31.823 0.249 0.000 1.021 218 V HN 1.067 nan 8.190 nan 0.000 0.426 219 S N 2.191 117.920 115.700 0.049 0.000 3.756 219 S HA 0.452 4.926 4.470 0.007 0.000 0.183 219 S C 0.337 174.959 174.600 0.037 0.000 1.093 219 S CA 0.273 58.488 58.200 0.025 0.000 1.303 219 S CB 0.772 63.942 63.200 -0.050 0.000 1.593 219 S HN 1.096 nan 8.310 nan 0.000 0.841 220 S N 1.947 117.567 115.700 -0.134 0.000 2.608 220 S HA 0.424 4.898 4.470 0.007 0.000 0.291 220 S C 0.600 174.811 174.600 -0.649 0.000 1.146 220 S CA 0.092 58.170 58.200 -0.203 0.000 1.043 220 S CB 1.101 64.208 63.200 -0.155 0.000 1.037 220 S HN 0.616 nan 8.310 nan 0.000 0.520 221 D N 2.488 122.382 120.400 -0.844 0.000 2.230 221 D HA -0.235 4.409 4.640 0.007 0.000 0.189 221 D C 1.721 177.463 176.300 -0.930 0.000 1.006 221 D CA 1.862 54.984 54.000 -1.463 0.000 0.853 221 D CB -1.207 39.082 40.800 -0.852 0.000 0.959 221 D HN 0.338 nan 8.370 nan 0.000 0.449 222 V N 0.107 119.702 119.914 -0.533 0.000 2.307 222 V HA -0.231 3.893 4.120 0.007 0.000 0.245 222 V C 2.716 178.593 176.094 -0.362 0.000 1.045 222 V CA 2.035 64.112 62.300 -0.371 0.000 1.024 222 V CB -0.739 30.942 31.823 -0.236 0.000 0.651 222 V HN 0.194 nan 8.190 nan 0.000 0.449 223 Q N 0.371 119.966 119.800 -0.342 0.000 2.002 223 Q HA -0.195 4.150 4.340 0.007 0.000 0.204 223 Q C 2.268 178.033 176.000 -0.391 0.000 0.988 223 Q CA 2.811 58.439 55.803 -0.291 0.000 0.843 223 Q CB -1.106 27.499 28.738 -0.222 0.000 0.908 223 Q HN 0.588 nan 8.270 nan 0.000 0.420 224 T N 0.764 114.982 114.554 -0.561 0.000 2.699 224 T HA -0.225 4.129 4.350 0.007 0.000 0.268 224 T C 1.681 175.825 174.700 -0.927 0.000 1.036 224 T CA 1.765 63.392 62.100 -0.789 0.000 1.147 224 T CB -0.733 67.503 68.868 -1.053 0.000 0.862 224 T HN 0.498 nan 8.240 nan 0.000 0.446 225 A N 2.062 124.426 122.820 -0.759 0.000 1.883 225 A HA -0.220 4.105 4.320 0.007 0.000 0.217 225 A C 2.186 179.558 177.584 -0.354 0.000 1.186 225 A CA 2.404 54.121 52.037 -0.533 0.000 0.624 225 A CB -0.645 18.126 19.000 -0.381 0.000 0.822 225 A HN 0.683 nan 8.150 nan 0.000 0.444 226 K N -0.047 120.172 120.400 -0.301 0.000 2.097 226 K HA -0.168 4.157 4.320 0.007 0.000 0.206 226 K C 1.671 178.168 176.600 -0.171 0.000 1.049 226 K CA 1.768 57.936 56.287 -0.198 0.000 0.933 226 K CB -0.309 32.094 32.500 -0.161 0.000 0.717 226 K HN 0.570 nan 8.250 nan 0.000 0.442 227 E N -0.057 120.024 120.200 -0.197 0.000 2.077 227 E HA -0.142 4.213 4.350 0.007 0.000 0.193 227 E C 1.905 178.516 176.600 0.019 0.000 0.989 227 E CA 1.080 57.424 56.400 -0.093 0.000 0.800 227 E CB -0.174 29.476 29.700 -0.085 0.000 0.746 227 E HN 0.254 nan 8.360 nan 0.000 0.452 228 F N 0.651 120.425 119.950 -0.294 0.000 2.091 228 F HA -0.203 4.329 4.527 0.008 0.000 0.299 228 F C 2.225 177.794 175.800 -0.384 0.000 1.103 228 F CA 0.875 58.614 58.000 -0.435 0.000 1.228 228 F CB -0.738 37.780 39.000 -0.803 0.000 0.984 228 F HN 0.047 nan 8.300 nan 0.000 0.477 229 I N -0.157 120.312 120.570 -0.168 0.000 2.439 229 I HA -0.196 3.978 4.170 0.007 0.000 0.251 229 I C 2.222 178.112 176.117 -0.378 0.000 1.139 229 I CA 1.170 62.267 61.300 -0.338 0.000 1.438 229 I CB -0.787 37.058 38.000 -0.258 0.000 1.085 229 I HN -0.049 nan 8.210 nan 0.000 0.427 230 K N 0.220 120.493 120.400 -0.210 0.000 2.155 230 K HA 0.020 4.344 4.320 0.007 0.000 0.203 230 K C 2.064 178.577 176.600 -0.144 0.000 1.052 230 K CA 1.002 57.194 56.287 -0.157 0.000 0.948 230 K CB -0.098 32.353 32.500 -0.082 0.000 0.728 230 K HN 0.194 nan 8.250 nan 0.000 0.448 231 I N 0.324 120.824 120.570 -0.118 0.000 2.179 231 I HA -0.284 3.891 4.170 0.007 0.000 0.242 231 I C 1.958 177.947 176.117 -0.214 0.000 1.088 231 I CA 1.198 62.452 61.300 -0.076 0.000 1.357 231 I CB -0.159 37.862 38.000 0.035 0.000 1.051 231 I HN 0.123 nan 8.210 nan 0.000 0.409 232 I N 0.486 120.749 120.570 -0.511 0.000 2.163 232 I HA -0.345 3.829 4.170 0.007 0.000 0.243 232 I C 2.645 178.534 176.117 -0.379 0.000 1.085 232 I CA 1.612 62.414 61.300 -0.829 0.000 1.347 232 I CB -0.366 36.986 38.000 -1.081 0.000 1.044 232 I HN 0.313 nan 8.210 nan 0.000 0.408 233 E N 0.931 120.851 120.200 -0.467 0.000 2.085 233 E HA -0.294 4.061 4.350 0.007 0.000 0.194 233 E C 2.051 178.651 176.600 -0.000 0.000 0.994 233 E CA 1.388 57.659 56.400 -0.214 0.000 0.801 233 E CB -0.147 29.419 29.700 -0.224 0.000 0.743 233 E HN 0.437 nan 8.360 nan 0.000 0.453 234 N N 0.557 119.251 118.700 -0.010 0.000 2.058 234 N HA -0.169 4.575 4.740 0.007 0.000 0.191 234 N C 1.838 177.440 175.510 0.153 0.000 1.037 234 N CA 1.627 54.718 53.050 0.067 0.000 0.848 234 N CB -0.216 38.303 38.487 0.053 0.000 1.021 234 N HN 0.201 nan 8.380 nan 0.000 0.422 235 A N 1.160 124.105 122.820 0.209 0.000 1.883 235 A HA -0.142 4.182 4.320 0.007 0.000 0.217 235 A C 2.038 179.866 177.584 0.408 0.000 1.186 235 A CA 1.578 53.818 52.037 0.338 0.000 0.624 235 A CB -0.639 18.701 19.000 0.567 0.000 0.822 235 A HN 0.558 nan 8.150 nan 0.000 0.444 236 E N -0.221 120.261 120.200 0.470 0.000 2.268 236 E HA -0.140 4.215 4.350 0.007 0.000 0.195 236 E C 1.545 178.424 176.600 0.464 0.000 0.995 236 E CA 0.799 57.575 56.400 0.626 0.000 0.836 236 E CB -0.160 29.973 29.700 0.721 0.000 0.763 236 E HN 0.557 nan 8.360 nan 0.000 0.491 237 N N 1.294 120.165 118.700 0.284 0.000 2.135 237 N HA -0.128 4.616 4.740 0.007 0.000 0.186 237 N C 1.535 177.173 175.510 0.212 0.000 1.027 237 N CA 0.953 54.124 53.050 0.201 0.000 0.849 237 N CB -0.186 38.379 38.487 0.130 0.000 1.002 237 N HN 0.251 nan 8.380 nan 0.000 0.425 238 E N -0.108 120.224 120.200 0.219 0.000 2.070 238 E HA -0.244 4.110 4.350 0.007 0.000 0.197 238 E C 1.686 178.433 176.600 0.246 0.000 1.004 238 E CA 1.112 57.630 56.400 0.197 0.000 0.805 238 E CB -0.288 29.521 29.700 0.183 0.000 0.744 238 E HN 0.371 nan 8.360 nan 0.000 0.451 239 Y N 1.850 122.262 120.300 0.186 0.000 2.070 239 Y HA -0.321 4.232 4.550 0.005 0.000 0.280 239 Y C 2.527 178.551 175.900 0.206 0.000 1.148 239 Y CA 2.274 60.481 58.100 0.178 0.000 1.125 239 Y CB -0.547 38.039 38.460 0.211 0.000 0.975 239 Y HN -0.011 nan 8.280 nan 0.000 0.492 240 Q N -0.807 119.135 119.800 0.237 0.000 2.061 240 Q HA -0.209 4.135 4.340 0.007 0.000 0.204 240 Q C 2.134 178.167 176.000 0.055 0.000 0.984 240 Q CA 2.677 58.554 55.803 0.124 0.000 0.846 240 Q CB -0.317 28.551 28.738 0.216 0.000 0.902 240 Q HN 0.516 nan 8.270 nan 0.000 0.421 241 T N 0.415 115.019 114.554 0.084 0.000 2.684 241 T HA -0.193 4.161 4.350 0.007 0.000 0.267 241 T C 1.720 176.448 174.700 0.047 0.000 1.036 241 T CA 1.453 63.589 62.100 0.060 0.000 1.148 241 T CB -0.465 68.446 68.868 0.071 0.000 0.863 241 T HN 0.509 nan 8.240 nan 0.000 0.436 242 A N 0.745 123.594 122.820 0.049 0.000 1.933 242 A HA -0.007 4.317 4.320 0.007 0.000 0.218 242 A C 2.288 179.879 177.584 0.011 0.000 1.175 242 A CA 1.128 53.187 52.037 0.036 0.000 0.628 242 A CB -0.721 18.312 19.000 0.055 0.000 0.814 242 A HN 0.539 nan 8.150 nan 0.000 0.444 243 I N -0.897 119.654 120.570 -0.032 0.000 2.179 243 I HA -0.217 3.958 4.170 0.007 0.000 0.242 243 I C 2.746 178.948 176.117 0.142 0.000 1.088 243 I CA 1.449 62.743 61.300 -0.010 0.000 1.357 243 I CB -0.353 37.582 38.000 -0.108 0.000 1.051 243 I HN 0.258 nan 8.210 nan 0.000 0.409 244 S N 0.188 115.950 115.700 0.105 0.000 2.383 244 S HA -0.240 4.234 4.470 0.007 0.000 0.229 244 S C 1.847 176.512 174.600 0.108 0.000 1.030 244 S CA 1.580 59.841 58.200 0.102 0.000 1.002 244 S CB -0.216 63.000 63.200 0.026 0.000 0.829 244 S HN 0.422 nan 8.310 nan 0.000 0.467 245 E N 0.836 121.078 120.200 0.070 0.000 2.072 245 E HA -0.096 4.258 4.350 0.007 0.000 0.191 245 E C 2.001 178.633 176.600 0.053 0.000 0.985 245 E CA 0.970 57.402 56.400 0.053 0.000 0.801 245 E CB -0.084 29.638 29.700 0.037 0.000 0.750 245 E HN 0.356 nan 8.360 nan 0.000 0.452 246 N N 0.166 118.890 118.700 0.040 0.000 2.069 246 N HA -0.189 4.555 4.740 0.007 0.000 0.191 246 N C 1.624 177.123 175.510 -0.019 0.000 1.031 246 N CA 1.160 54.203 53.050 -0.011 0.000 0.852 246 N CB -0.503 37.945 38.487 -0.065 0.000 1.018 246 N HN 0.236 nan 8.380 nan 0.000 0.423 247 Y N 1.211 121.494 120.300 -0.028 0.000 2.207 247 Y HA -0.208 4.352 4.550 0.016 0.000 0.287 247 Y C 2.681 178.560 175.900 -0.035 0.000 1.156 247 Y CA 1.458 59.535 58.100 -0.038 0.000 1.182 247 Y CB -0.188 38.243 38.460 -0.048 0.000 0.979 247 Y HN 0.104 nan 8.280 nan 0.000 0.521 248 Q N -0.454 119.426 119.800 0.133 0.000 2.049 248 Q HA -0.113 4.231 4.340 0.007 0.000 0.198 248 Q C 2.219 178.247 176.000 0.048 0.000 0.971 248 Q CA 2.302 58.148 55.803 0.071 0.000 0.833 248 Q CB -0.549 28.218 28.738 0.050 0.000 0.896 248 Q HN 0.332 nan 8.270 nan 0.000 0.434 249 T N 0.458 115.035 114.554 0.037 0.000 2.746 249 T HA -0.136 4.218 4.350 0.007 0.000 0.267 249 T C 1.754 176.473 174.700 0.030 0.000 1.039 249 T CA 1.599 63.716 62.100 0.028 0.000 1.142 249 T CB -0.211 68.667 68.868 0.017 0.000 0.866 249 T HN 0.282 nan 8.240 nan 0.000 0.444 250 M N 0.827 120.435 119.600 0.014 0.000 2.144 250 M HA -0.138 4.346 4.480 0.007 0.000 0.260 250 M C 2.675 179.009 176.300 0.058 0.000 1.067 250 M CA 1.303 56.612 55.300 0.015 0.000 1.095 250 M CB -0.409 32.157 32.600 -0.057 0.000 1.365 250 M HN 0.219 nan 8.290 nan 0.000 0.406 251 S N 0.788 116.513 115.700 0.043 0.000 2.335 251 S HA -0.151 4.323 4.470 0.007 0.000 0.217 251 S C 1.270 175.925 174.600 0.092 0.000 1.032 251 S CA 1.899 60.119 58.200 0.033 0.000 0.985 251 S CB -0.281 62.926 63.200 0.011 0.000 0.896 251 S HN 0.629 nan 8.310 nan 0.000 0.445 252 D N -0.817 119.625 120.400 0.070 0.000 2.350 252 D HA 0.127 4.771 4.640 0.007 0.000 0.213 252 D C 1.361 177.702 176.300 0.069 0.000 1.031 252 D CA 0.580 54.623 54.000 0.071 0.000 0.861 252 D CB -0.198 40.629 40.800 0.045 0.000 0.926 252 D HN 0.336 nan 8.370 nan 0.000 0.520 253 T N -1.245 113.351 114.554 0.069 0.000 3.205 253 T HA 0.040 4.394 4.350 0.007 0.000 0.238 253 T C 1.758 176.494 174.700 0.061 0.000 0.974 253 T CA 0.932 63.064 62.100 0.053 0.000 1.246 253 T CB -0.200 68.689 68.868 0.035 0.000 1.007 253 T HN 0.043 nan 8.240 nan 0.000 0.414 254 T N 2.111 116.711 114.554 0.076 0.000 2.809 254 T HA 0.077 4.431 4.350 0.007 0.000 0.260 254 T C 1.590 176.353 174.700 0.104 0.000 1.039 254 T CA 0.771 62.914 62.100 0.071 0.000 1.141 254 T CB -0.428 68.478 68.868 0.062 0.000 0.869 254 T HN 0.216 nan 8.240 nan 0.000 0.437 255 F N 3.090 123.038 119.950 -0.005 0.000 2.126 255 F HA -0.130 4.398 4.527 0.001 0.000 0.299 255 F C 2.304 178.104 175.800 0.001 0.000 1.096 255 F CA 1.572 59.571 58.000 -0.001 0.000 1.255 255 F CB -0.263 38.738 39.000 0.002 0.000 0.997 255 F HN 0.086 nan 8.300 nan 0.000 0.479 256 K N 0.336 120.774 120.400 0.065 0.000 2.209 256 K HA -0.054 4.270 4.320 0.007 0.000 0.204 256 K C 1.929 178.475 176.600 -0.090 0.000 1.048 256 K CA 1.314 57.579 56.287 -0.037 0.000 0.940 256 K CB -0.607 31.921 32.500 0.045 0.000 0.729 256 K HN 0.236 nan 8.250 nan 0.000 0.451 257 A N 1.495 124.281 122.820 -0.056 0.000 2.119 257 A HA 0.080 4.404 4.320 0.007 0.000 0.217 257 A C 1.986 179.514 177.584 -0.094 0.000 1.153 257 A CA 0.513 52.516 52.037 -0.058 0.000 0.692 257 A CB -0.340 18.645 19.000 -0.025 0.000 0.799 257 A HN 0.273 nan 8.150 nan 0.000 0.458 258 L N -1.394 119.735 121.223 -0.157 0.000 2.004 258 L HA 0.074 4.419 4.340 0.007 0.000 0.205 258 L C 1.539 178.292 176.870 -0.195 0.000 1.089 258 L CA 0.854 55.588 54.840 -0.176 0.000 0.756 258 L CB -0.234 41.695 42.059 -0.217 0.000 0.900 258 L HN 0.354 nan 8.230 nan 0.000 0.440 259 R N 0.071 120.388 120.500 -0.306 0.000 2.534 259 R HA 0.355 4.699 4.340 0.007 0.000 0.301 259 R C -0.561 175.614 176.300 -0.208 0.000 0.961 259 R CA -0.650 55.318 56.100 -0.221 0.000 0.871 259 R CB 1.498 31.676 30.300 -0.202 0.000 1.170 259 R HN 0.114 nan 8.270 nan 0.000 0.446 260 R N 1.754 122.181 120.500 -0.121 0.000 2.827 260 R HA -0.057 4.287 4.340 0.007 0.000 0.269 260 R C 0.960 177.221 176.300 -0.065 0.000 1.048 260 R CA 0.071 56.122 56.100 -0.082 0.000 1.173 260 R CB 0.599 30.866 30.300 -0.056 0.000 1.070 260 R HN 0.673 nan 8.270 nan 0.000 0.498 261 Q N 0.889 120.669 119.800 -0.033 0.000 2.204 261 Q HA 0.064 4.408 4.340 0.007 0.000 0.198 261 Q C -0.104 175.895 176.000 -0.001 0.000 0.946 261 Q CA 0.979 56.780 55.803 -0.004 0.000 0.859 261 Q CB 0.459 29.209 28.738 0.020 0.000 0.946 261 Q HN 0.451 nan 8.270 nan 0.000 0.474 262 L N 0.451 121.668 121.223 -0.010 0.000 2.376 262 L HA 0.486 4.830 4.340 0.007 0.000 0.258 262 L C -2.300 174.554 176.870 -0.027 0.000 1.013 262 L CA -2.427 52.405 54.840 -0.013 0.000 0.822 262 L CB 2.143 44.198 42.059 -0.007 0.000 1.388 262 L HN 0.006 nan 8.230 nan 0.000 0.413 263 P HA -0.026 nan 4.420 nan 0.000 0.273 263 P C 0.756 178.033 177.300 -0.038 0.000 1.258 263 P CA -0.401 62.671 63.100 -0.047 0.000 0.802 263 P CB 0.386 32.046 31.700 -0.066 0.000 1.040 264 V N -2.995 116.895 119.914 -0.039 0.000 3.141 264 V HA -0.100 4.024 4.120 0.007 0.000 0.265 264 V C 1.585 177.662 176.094 -0.029 0.000 1.126 264 V CA 1.940 64.221 62.300 -0.031 0.000 1.141 264 V CB -2.151 29.654 31.823 -0.030 0.000 0.743 264 V HN 0.665 nan 8.190 nan 0.000 0.492 265 T N -2.446 112.086 114.554 -0.036 0.000 3.194 265 T HA 0.098 4.452 4.350 0.007 0.000 0.251 265 T C 1.261 175.946 174.700 -0.025 0.000 1.132 265 T CA 0.503 62.583 62.100 -0.033 0.000 1.028 265 T CB -0.622 68.220 68.868 -0.044 0.000 0.976 265 T HN 0.578 nan 8.240 nan 0.000 0.535 266 R N 0.244 120.731 120.500 -0.021 0.000 4.023 266 R HA -0.178 4.166 4.340 0.007 0.000 0.368 266 R C 0.222 176.515 176.300 -0.011 0.000 1.187 266 R CA 1.430 57.521 56.100 -0.014 0.000 1.089 266 R CB -2.617 27.678 30.300 -0.010 0.000 1.574 266 R HN 0.812 nan 8.270 nan 0.000 0.564 267 T N -3.338 111.205 114.554 -0.018 0.000 2.887 267 T HA 0.527 4.881 4.350 0.007 0.000 0.292 267 T C -0.016 174.672 174.700 -0.021 0.000 1.087 267 T CA -1.289 60.803 62.100 -0.014 0.000 1.009 267 T CB 2.409 71.270 68.868 -0.012 0.000 1.203 267 T HN -0.054 nan 8.240 nan 0.000 0.518 268 K N 0.514 120.910 120.400 -0.007 0.000 2.156 268 K HA 0.335 4.659 4.320 0.007 0.000 0.242 268 K C 0.265 176.833 176.600 -0.053 0.000 1.033 268 K CA -0.384 55.900 56.287 -0.004 0.000 0.878 268 K CB 0.417 32.942 32.500 0.043 0.000 1.057 268 K HN 0.551 nan 8.250 nan 0.000 0.505 269 I N 1.351 121.857 120.570 -0.106 0.000 2.529 269 I HA -0.080 4.094 4.170 0.007 0.000 0.284 269 I C 0.620 176.593 176.117 -0.239 0.000 1.082 269 I CA -0.079 61.043 61.300 -0.297 0.000 1.406 269 I CB 0.524 38.117 38.000 -0.678 0.000 1.405 269 I HN 0.403 nan 8.210 nan 0.000 0.548 270 D N 5.896 126.168 120.400 -0.214 0.000 2.441 270 D HA 0.054 4.699 4.640 0.007 0.000 0.221 270 D C 0.417 176.654 176.300 -0.106 0.000 1.156 270 D CA -0.213 53.736 54.000 -0.085 0.000 0.896 270 D CB 0.408 41.177 40.800 -0.052 0.000 1.028 270 D HN 0.350 nan 8.370 nan 0.000 0.509 271 W N 2.743 124.042 121.300 -0.001 0.000 2.595 271 W HA -0.037 4.626 4.660 0.005 0.000 0.257 271 W C 1.891 178.409 176.519 -0.001 0.000 1.267 271 W CA -0.244 57.101 57.345 -0.001 0.000 1.300 271 W CB -0.047 29.413 29.460 -0.000 0.000 1.120 271 W HN 0.370 nan 8.180 nan 0.000 0.618 272 N N 0.663 119.470 118.700 0.178 0.000 2.058 272 N HA -0.165 4.579 4.740 0.007 0.000 0.191 272 N C 1.591 177.138 175.510 0.062 0.000 1.037 272 N CA 1.414 54.527 53.050 0.105 0.000 0.848 272 N CB -0.637 37.893 38.487 0.072 0.000 1.021 272 N HN 0.183 nan 8.380 nan 0.000 0.422 273 K N 0.770 121.185 120.400 0.025 0.000 2.032 273 K HA -0.031 4.294 4.320 0.007 0.000 0.209 273 K C 2.044 178.634 176.600 -0.017 0.000 1.048 273 K CA 0.773 57.056 56.287 -0.008 0.000 0.927 273 K CB -0.075 32.403 32.500 -0.037 0.000 0.712 273 K HN 0.053 nan 8.250 nan 0.000 0.441 274 I N 1.326 121.870 120.570 -0.044 0.000 2.113 274 I HA -0.312 3.862 4.170 0.007 0.000 0.242 274 I C 1.776 177.913 176.117 0.033 0.000 1.064 274 I CA 1.588 62.860 61.300 -0.048 0.000 1.320 274 I CB -0.667 37.268 38.000 -0.108 0.000 1.028 274 I HN 0.278 nan 8.210 nan 0.000 0.406 275 L N 0.507 121.783 121.223 0.088 0.000 2.713 275 L HA 0.032 4.376 4.340 0.007 0.000 0.245 275 L C 0.690 177.590 176.870 0.050 0.000 1.169 275 L CA -0.049 54.842 54.840 0.086 0.000 0.962 275 L CB -0.572 41.554 42.059 0.111 0.000 1.161 275 L HN 0.136 nan 8.230 nan 0.000 0.427 276 S N 0.000 115.719 115.700 0.031 0.000 2.498 276 S HA 0.000 4.474 4.470 0.007 0.000 0.327 276 S CA 0.000 58.212 58.200 0.019 0.000 1.107 276 S CB 0.000 63.208 63.200 0.014 0.000 0.593 276 S HN 0.000 nan 8.310 nan 0.000 0.517