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 1w6f_1_C DATA FIRST_RESID 4 DATA SEQUENCE DLGGYLTRIG LDGRPRPDLG TLHAIVAAHN RSIPFENLDP LLGIPVADLS DATA SEQUENCE AEALFAKLVD RRRGGYCYEH NGLLGYVLEE LGFEVERLSG RVVWMRADDA DATA SEQUENCE PLPAQTHNVL SVAVPGADGR YLVDVGFGGQ TLTSPIRLEA GPVQQTRHEP DATA SEQUENCE YRLTRHGDDH TLAAQVRGEW QPLYTFTTEP RPRIDLEVGS WYVSTHPGSH DATA SEQUENCE FVTGLTVAVV TDDARYNLRG RNLAVHRSGA TEHIRFDSAA QVLDAIVNRF DATA SEQUENCE GIDLGDLAGR DVQARVAEVL DT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.255 176.300 -0.074 0.000 2.045 4 D CA 0.000 53.935 54.000 -0.107 0.000 0.868 4 D CB 0.000 40.746 40.800 -0.091 0.000 0.688 5 L N 2.656 123.910 121.223 0.051 0.000 2.585 5 L HA 0.300 4.640 4.340 -0.000 0.000 0.226 5 L C 2.281 179.287 176.870 0.227 0.000 1.113 5 L CA 0.618 55.577 54.840 0.198 0.000 0.876 5 L CB 0.168 42.344 42.059 0.195 0.000 1.072 5 L HN 0.595 nan 8.230 nan 0.000 0.468 6 G N 0.556 109.435 108.800 0.132 0.000 2.440 6 G HA2 -0.237 3.722 3.960 -0.000 0.000 0.218 6 G HA3 -0.237 3.722 3.960 -0.000 0.000 0.218 6 G C 1.542 176.516 174.900 0.124 0.000 1.154 6 G CA 0.868 46.034 45.100 0.109 0.000 0.767 6 G HN 0.453 nan 8.290 nan 0.000 0.552 7 G N -0.118 108.768 108.800 0.144 0.000 2.446 7 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.217 7 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.217 7 G C 1.637 176.645 174.900 0.181 0.000 1.168 7 G CA 1.184 46.374 45.100 0.149 0.000 0.771 7 G HN 0.440 nan 8.290 nan 0.000 0.551 8 Y N 1.238 121.651 120.300 0.188 0.000 2.097 8 Y HA -0.101 4.449 4.550 -0.000 0.000 0.282 8 Y C 2.603 178.556 175.900 0.089 0.000 1.152 8 Y CA 1.670 59.856 58.100 0.144 0.000 1.136 8 Y CB -0.350 38.246 38.460 0.226 0.000 0.975 8 Y HN 0.116 nan 8.280 nan 0.000 0.498 9 L N -0.982 120.313 121.223 0.121 0.000 2.083 9 L HA -0.228 4.112 4.340 -0.000 0.000 0.209 9 L C 2.361 179.192 176.870 -0.064 0.000 1.083 9 L CA 1.762 56.614 54.840 0.019 0.000 0.752 9 L CB -0.875 41.265 42.059 0.136 0.000 0.899 9 L HN 0.206 nan 8.230 nan 0.000 0.433 10 T N -0.996 113.542 114.554 -0.026 0.000 2.777 10 T HA -0.197 4.153 4.350 -0.000 0.000 0.266 10 T C 1.994 176.644 174.700 -0.084 0.000 1.040 10 T CA 1.233 63.312 62.100 -0.034 0.000 1.141 10 T CB -0.134 68.734 68.868 0.001 0.000 0.868 10 T HN 0.146 nan 8.240 nan 0.000 0.444 11 R N 1.939 122.361 120.500 -0.130 0.000 2.083 11 R HA -0.043 4.296 4.340 -0.000 0.000 0.237 11 R C 2.113 178.279 176.300 -0.223 0.000 1.137 11 R CA 1.553 57.550 56.100 -0.172 0.000 0.951 11 R CB -0.717 29.454 30.300 -0.215 0.000 0.851 11 R HN 0.655 nan 8.270 nan 0.000 0.434 12 I N -3.305 117.065 120.570 -0.334 0.000 3.793 12 I HA 0.407 4.577 4.170 -0.000 0.000 0.315 12 I C 0.754 176.794 176.117 -0.128 0.000 1.275 12 I CA 0.543 61.683 61.300 -0.266 0.000 1.214 12 I CB 0.230 37.998 38.000 -0.387 0.000 1.018 12 I HN 0.308 nan 8.210 nan 0.000 0.439 13 G N 1.797 110.539 108.800 -0.096 0.000 2.137 13 G HA2 -0.196 3.763 3.960 -0.000 0.000 0.237 13 G HA3 -0.196 3.763 3.960 -0.000 0.000 0.237 13 G C -0.108 174.782 174.900 -0.017 0.000 1.002 13 G CA 0.312 45.386 45.100 -0.042 0.000 0.702 13 G HN 0.415 nan 8.290 nan 0.000 0.515 14 L N -0.117 121.098 121.223 -0.014 0.000 2.335 14 L HA 0.842 5.182 4.340 -0.000 0.000 0.268 14 L C -0.110 176.776 176.870 0.027 0.000 1.016 14 L CA -0.913 53.940 54.840 0.020 0.000 0.805 14 L CB 1.474 43.561 42.059 0.047 0.000 1.311 14 L HN 0.328 nan 8.230 nan 0.000 0.456 15 D N -1.011 119.413 120.400 0.041 0.000 2.661 15 D HA 0.562 5.202 4.640 -0.000 0.000 0.228 15 D C -0.260 176.070 176.300 0.049 0.000 1.210 15 D CA -0.122 53.902 54.000 0.041 0.000 0.826 15 D CB 1.449 42.266 40.800 0.029 0.000 1.542 15 D HN 0.837 nan 8.370 nan 0.000 0.447 16 G N 0.585 109.415 108.800 0.049 0.000 2.955 16 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.604 16 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.604 16 G C -0.156 174.783 174.900 0.066 0.000 1.572 16 G CA -0.244 44.886 45.100 0.049 0.000 1.016 16 G HN 1.018 nan 8.290 nan 0.000 0.569 17 R N 1.493 122.031 120.500 0.064 0.000 2.316 17 R HA 0.500 4.840 4.340 -0.000 0.000 0.314 17 R C -1.842 174.501 176.300 0.072 0.000 1.069 17 R CA -0.937 55.210 56.100 0.078 0.000 0.959 17 R CB 0.565 30.904 30.300 0.065 0.000 0.987 17 R HN 0.439 nan 8.270 nan 0.000 0.446 18 P HA 0.125 nan 4.420 nan 0.000 0.274 18 P C -0.726 176.615 177.300 0.069 0.000 1.231 18 P CA -0.384 62.770 63.100 0.090 0.000 0.790 18 P CB 0.719 32.496 31.700 0.130 0.000 0.951 19 R N 2.115 122.637 120.500 0.037 0.000 2.582 19 R HA 0.249 4.589 4.340 -0.000 0.000 0.271 19 R C -1.879 174.376 176.300 -0.076 0.000 1.078 19 R CA -1.521 54.565 56.100 -0.024 0.000 1.127 19 R CB 0.031 30.316 30.300 -0.026 0.000 1.038 19 R HN 0.401 nan 8.270 nan 0.000 0.500 20 P HA 0.058 nan 4.420 nan 0.000 0.238 20 P C -1.532 175.452 177.300 -0.527 0.000 1.794 20 P CA -0.050 62.581 63.100 -0.781 0.000 1.088 20 P CB 0.034 31.148 31.700 -0.975 0.000 1.923 21 D N 0.743 121.066 120.400 -0.127 0.000 2.636 21 D HA 0.144 4.784 4.640 -0.000 0.000 0.275 21 D C 0.793 177.199 176.300 0.178 0.000 1.130 21 D CA -0.875 53.135 54.000 0.016 0.000 1.031 21 D CB 0.174 40.974 40.800 0.001 0.000 1.451 21 D HN -0.180 nan 8.370 nan 0.000 0.505 22 L N 0.487 121.767 121.223 0.095 0.000 2.093 22 L HA 0.210 4.550 4.340 -0.000 0.000 0.208 22 L C 2.146 179.119 176.870 0.171 0.000 1.085 22 L CA 2.330 57.212 54.840 0.070 0.000 0.755 22 L CB -1.275 40.784 42.059 0.000 0.000 0.904 22 L HN 0.772 nan 8.230 nan 0.000 0.435 23 G N -2.155 106.714 108.800 0.115 0.000 2.408 23 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 23 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 23 G C 1.490 176.475 174.900 0.142 0.000 1.150 23 G CA 1.116 46.276 45.100 0.100 0.000 0.776 23 G HN 0.380 nan 8.290 nan 0.000 0.542 24 T N 1.052 115.697 114.554 0.151 0.000 2.720 24 T HA -0.141 4.209 4.350 -0.000 0.000 0.268 24 T C 2.237 177.029 174.700 0.154 0.000 1.037 24 T CA 1.212 63.420 62.100 0.180 0.000 1.144 24 T CB -0.233 68.780 68.868 0.242 0.000 0.864 24 T HN 0.109 nan 8.240 nan 0.000 0.444 25 L N 0.709 122.004 121.223 0.120 0.000 2.046 25 L HA -0.098 4.242 4.340 -0.000 0.000 0.208 25 L C 2.349 179.147 176.870 -0.120 0.000 1.077 25 L CA 1.824 56.584 54.840 -0.134 0.000 0.747 25 L CB -0.785 41.102 42.059 -0.287 0.000 0.896 25 L HN 0.407 nan 8.230 nan 0.000 0.432 26 H N -1.082 117.958 119.070 -0.050 0.000 2.353 26 H HA -0.059 4.497 4.556 -0.000 0.000 0.300 26 H C 2.027 177.357 175.328 0.003 0.000 1.090 26 H CA 1.458 57.489 56.048 -0.028 0.000 1.327 26 H CB 0.007 29.761 29.762 -0.013 0.000 1.383 26 H HN 0.483 nan 8.280 nan 0.000 0.508 27 A N 0.876 123.780 122.820 0.139 0.000 1.929 27 A HA -0.068 4.252 4.320 -0.000 0.000 0.216 27 A C 2.591 180.228 177.584 0.089 0.000 1.176 27 A CA 0.801 52.901 52.037 0.105 0.000 0.628 27 A CB -0.575 18.483 19.000 0.097 0.000 0.816 27 A HN 0.244 nan 8.150 nan 0.000 0.444 28 I N -0.547 120.071 120.570 0.081 0.000 2.202 28 I HA -0.192 3.978 4.170 -0.000 0.000 0.242 28 I C 2.348 178.521 176.117 0.093 0.000 1.091 28 I CA 0.999 62.361 61.300 0.104 0.000 1.368 28 I CB -0.231 37.829 38.000 0.100 0.000 1.058 28 I HN 0.145 nan 8.210 nan 0.000 0.410 29 V N 1.023 120.942 119.914 0.008 0.000 2.295 29 V HA -0.307 3.813 4.120 -0.000 0.000 0.246 29 V C 2.691 178.816 176.094 0.051 0.000 1.049 29 V CA 2.065 64.353 62.300 -0.020 0.000 1.024 29 V CB -1.019 30.731 31.823 -0.121 0.000 0.648 29 V HN 0.499 nan 8.190 nan 0.000 0.447 30 A N -0.223 122.635 122.820 0.064 0.000 1.933 30 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 30 A C 2.376 180.021 177.584 0.101 0.000 1.175 30 A CA 2.084 54.176 52.037 0.092 0.000 0.628 30 A CB -0.660 18.401 19.000 0.102 0.000 0.814 30 A HN 0.568 nan 8.150 nan 0.000 0.444 31 A N -1.269 121.609 122.820 0.095 0.000 1.897 31 A HA -0.080 4.240 4.320 -0.000 0.000 0.215 31 A C 1.965 179.599 177.584 0.083 0.000 1.181 31 A CA 1.709 53.788 52.037 0.070 0.000 0.620 31 A CB -0.892 18.133 19.000 0.042 0.000 0.821 31 A HN 0.767 nan 8.150 nan 0.000 0.443 32 H N 0.233 119.320 119.070 0.029 0.000 2.319 32 H HA -0.159 4.397 4.556 -0.000 0.000 0.299 32 H C 2.109 177.479 175.328 0.069 0.000 1.092 32 H CA 1.945 58.030 56.048 0.062 0.000 1.302 32 H CB 0.005 29.853 29.762 0.144 0.000 1.373 32 H HN 0.404 nan 8.280 nan 0.000 0.497 33 N N 0.274 119.128 118.700 0.256 0.000 2.094 33 N HA -0.193 4.547 4.740 -0.000 0.000 0.191 33 N C 1.990 177.581 175.510 0.134 0.000 1.023 33 N CA 1.929 55.079 53.050 0.167 0.000 0.857 33 N CB -0.307 38.239 38.487 0.098 0.000 1.013 33 N HN 0.648 nan 8.380 nan 0.000 0.426 34 R N -0.772 119.792 120.500 0.107 0.000 2.210 34 R HA 0.262 4.602 4.340 -0.000 0.000 0.203 34 R C 1.577 177.905 176.300 0.047 0.000 1.010 34 R CA 0.956 57.106 56.100 0.084 0.000 1.008 34 R CB -0.015 30.330 30.300 0.074 0.000 0.923 34 R HN -0.040 nan 8.270 nan 0.000 0.469 35 S N 0.695 116.405 115.700 0.016 0.000 2.468 35 S HA 0.317 4.787 4.470 -0.000 0.000 0.226 35 S C 0.692 175.266 174.600 -0.044 0.000 1.051 35 S CA 0.003 58.181 58.200 -0.036 0.000 0.943 35 S CB 0.372 63.512 63.200 -0.099 0.000 0.810 35 S HN 0.150 nan 8.310 nan 0.000 0.509 36 I N 3.797 124.339 120.570 -0.046 0.000 2.390 36 I HA 0.338 4.508 4.170 -0.000 0.000 0.283 36 I C -2.737 173.502 176.117 0.204 0.000 1.016 36 I CA -2.491 58.801 61.300 -0.014 0.000 1.151 36 I CB 1.823 39.696 38.000 -0.211 0.000 1.293 36 I HN -0.033 nan 8.210 nan 0.000 0.458 37 P HA 0.074 nan 4.420 nan 0.000 0.274 37 P C -0.660 176.865 177.300 0.376 0.000 1.237 37 P CA -0.239 63.008 63.100 0.245 0.000 0.793 37 P CB 0.708 32.514 31.700 0.178 0.000 0.977 38 F N 2.179 122.252 119.950 0.205 0.000 2.467 38 F HA 0.244 4.771 4.527 -0.000 0.000 0.362 38 F C 0.428 176.267 175.800 0.065 0.000 1.090 38 F CA 0.472 58.596 58.000 0.208 0.000 1.202 38 F CB 0.434 39.480 39.000 0.078 0.000 1.113 38 F HN 0.385 nan 8.300 nan 0.000 0.541 39 E N 3.245 123.265 120.200 -0.300 0.000 2.390 39 E HA 0.236 4.586 4.350 -0.000 0.000 0.280 39 E C -1.534 174.872 176.600 -0.324 0.000 0.992 39 E CA -1.003 55.282 56.400 -0.193 0.000 0.790 39 E CB 0.971 30.591 29.700 -0.133 0.000 1.248 39 E HN 0.444 nan 8.360 nan 0.000 0.447 40 N N 2.864 121.482 118.700 -0.137 0.000 2.416 40 N HA 0.124 4.864 4.740 -0.000 0.000 0.267 40 N C 0.165 175.617 175.510 -0.096 0.000 1.294 40 N CA -0.304 52.668 53.050 -0.130 0.000 0.891 40 N CB -0.004 38.572 38.487 0.148 0.000 1.238 40 N HN 0.621 nan 8.380 nan 0.000 0.508 41 L N -0.166 120.987 121.223 -0.117 0.000 2.079 41 L HA -0.157 4.182 4.340 -0.000 0.000 0.210 41 L C 1.524 178.333 176.870 -0.103 0.000 1.081 41 L CA 1.371 56.157 54.840 -0.091 0.000 0.752 41 L CB -0.253 41.754 42.059 -0.087 0.000 0.896 41 L HN 0.087 nan 8.230 nan 0.000 0.433 42 D N -0.200 120.111 120.400 -0.148 0.000 2.077 42 D HA -0.127 4.512 4.640 -0.000 0.000 0.193 42 D C -0.505 175.718 176.300 -0.128 0.000 0.989 42 D CA 1.404 55.318 54.000 -0.145 0.000 0.831 42 D CB -1.476 39.212 40.800 -0.186 0.000 0.979 42 D HN 0.204 nan 8.370 nan 0.000 0.449 43 P HA -0.097 nan 4.420 nan 0.000 0.218 43 P C 1.752 179.020 177.300 -0.053 0.000 1.149 43 P CA 0.669 63.713 63.100 -0.093 0.000 0.817 43 P CB -0.013 31.663 31.700 -0.039 0.000 0.785 44 L N -0.843 120.358 121.223 -0.037 0.000 2.083 44 L HA -0.065 4.275 4.340 -0.000 0.000 0.209 44 L C 1.852 178.697 176.870 -0.042 0.000 1.083 44 L CA 1.764 56.588 54.840 -0.028 0.000 0.752 44 L CB -1.245 40.802 42.059 -0.020 0.000 0.899 44 L HN -0.138 nan 8.230 nan 0.000 0.433 45 L N -0.307 120.885 121.223 -0.052 0.000 2.653 45 L HA 0.287 4.627 4.340 -0.000 0.000 0.232 45 L C 1.376 178.213 176.870 -0.054 0.000 1.169 45 L CA 0.443 55.253 54.840 -0.049 0.000 0.951 45 L CB -0.695 41.334 42.059 -0.050 0.000 1.181 45 L HN 0.501 nan 8.230 nan 0.000 0.460 46 G N 0.866 109.626 108.800 -0.065 0.000 2.153 46 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.252 46 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.252 46 G C 0.175 175.030 174.900 -0.076 0.000 0.994 46 G CA -0.080 44.976 45.100 -0.074 0.000 0.698 46 G HN 0.349 nan 8.290 nan 0.000 0.521 47 I N 1.917 122.439 120.570 -0.080 0.000 2.291 47 I HA 0.285 4.455 4.170 -0.000 0.000 0.290 47 I C -1.868 174.186 176.117 -0.105 0.000 1.050 47 I CA -2.353 58.903 61.300 -0.073 0.000 1.245 47 I CB 1.341 39.300 38.000 -0.067 0.000 1.405 47 I HN -0.135 nan 8.210 nan 0.000 0.478 48 P HA 0.029 nan 4.420 nan 0.000 0.269 48 P C -0.520 176.743 177.300 -0.062 0.000 1.215 48 P CA -0.195 62.818 63.100 -0.145 0.000 0.780 48 P CB 0.623 32.241 31.700 -0.137 0.000 0.898 49 V N 2.079 121.949 119.914 -0.073 0.000 2.270 49 V HA 0.344 4.463 4.120 -0.000 0.000 0.263 49 V C 1.053 177.211 176.094 0.105 0.000 1.066 49 V CA 0.287 62.564 62.300 -0.040 0.000 0.857 49 V CB -0.147 31.558 31.823 -0.197 0.000 1.099 49 V HN 0.712 nan 8.190 nan 0.000 0.476 50 A N 2.902 125.817 122.820 0.158 0.000 2.108 50 A HA 0.225 4.544 4.320 -0.000 0.000 0.206 50 A C 0.844 178.501 177.584 0.120 0.000 1.212 50 A CA 0.246 52.428 52.037 0.241 0.000 0.843 50 A CB 0.228 19.422 19.000 0.322 0.000 0.902 50 A HN 0.612 nan 8.150 nan 0.000 0.477 51 D N 0.235 120.686 120.400 0.085 0.000 2.414 51 D HA 0.477 5.117 4.640 -0.000 0.000 0.232 51 D C -0.215 176.133 176.300 0.081 0.000 1.070 51 D CA -0.212 53.828 54.000 0.066 0.000 0.839 51 D CB 0.947 41.776 40.800 0.048 0.000 1.079 51 D HN 0.168 nan 8.370 nan 0.000 0.521 52 L N 2.797 124.082 121.223 0.103 0.000 2.965 52 L HA 0.150 4.490 4.340 -0.000 0.000 0.254 52 L C 0.997 178.009 176.870 0.236 0.000 1.220 52 L CA -0.382 54.553 54.840 0.159 0.000 1.023 52 L CB 0.017 42.169 42.059 0.156 0.000 1.355 52 L HN 0.276 nan 8.230 nan 0.000 0.545 53 S N -0.443 115.346 115.700 0.149 0.000 2.600 53 S HA 0.353 4.823 4.470 -0.000 0.000 0.265 53 S C 1.455 176.042 174.600 -0.022 0.000 1.325 53 S CA 0.025 58.273 58.200 0.081 0.000 1.002 53 S CB 1.846 65.050 63.200 0.008 0.000 0.921 53 S HN 0.208 nan 8.310 nan 0.000 0.554 54 A N 1.010 123.574 122.820 -0.426 0.000 1.898 54 A HA -0.025 4.295 4.320 -0.000 0.000 0.216 54 A C 2.009 179.595 177.584 0.004 0.000 1.181 54 A CA 1.633 53.392 52.037 -0.464 0.000 0.620 54 A CB -1.183 17.293 19.000 -0.873 0.000 0.819 54 A HN 0.883 nan 8.150 nan 0.000 0.442 55 E N 0.358 120.513 120.200 -0.074 0.000 2.058 55 E HA -0.086 4.264 4.350 -0.000 0.000 0.194 55 E C 2.234 178.864 176.600 0.051 0.000 0.997 55 E CA 1.543 57.933 56.400 -0.017 0.000 0.801 55 E CB -0.575 29.097 29.700 -0.046 0.000 0.746 55 E HN 0.576 nan 8.360 nan 0.000 0.450 56 A N 0.528 123.372 122.820 0.040 0.000 1.873 56 A HA -0.117 4.203 4.320 -0.000 0.000 0.215 56 A C 2.237 179.856 177.584 0.059 0.000 1.186 56 A CA 1.207 53.270 52.037 0.045 0.000 0.616 56 A CB -0.659 18.364 19.000 0.038 0.000 0.823 56 A HN 0.191 nan 8.150 nan 0.000 0.442 57 L N -2.256 119.015 121.223 0.081 0.000 2.072 57 L HA -0.107 4.233 4.340 -0.000 0.000 0.205 57 L C 2.492 179.360 176.870 -0.003 0.000 1.079 57 L CA 1.058 55.920 54.840 0.037 0.000 0.752 57 L CB -0.616 41.483 42.059 0.066 0.000 0.906 57 L HN 0.344 nan 8.230 nan 0.000 0.436 58 F N 0.495 120.447 119.950 0.003 0.000 2.134 58 F HA -0.230 4.296 4.527 -0.000 0.000 0.299 58 F C 2.658 178.462 175.800 0.007 0.000 1.097 58 F CA 1.466 59.476 58.000 0.017 0.000 1.264 58 F CB -0.623 38.374 39.000 -0.006 0.000 1.001 58 F HN 0.009 nan 8.300 nan 0.000 0.479 59 A N -0.545 122.379 122.820 0.173 0.000 1.933 59 A HA -0.216 4.103 4.320 -0.000 0.000 0.218 59 A C 2.227 179.833 177.584 0.037 0.000 1.175 59 A CA 1.919 54.009 52.037 0.088 0.000 0.628 59 A CB -0.616 18.416 19.000 0.052 0.000 0.814 59 A HN 0.373 nan 8.150 nan 0.000 0.444 60 K N -1.057 119.348 120.400 0.009 0.000 2.044 60 K HA 0.043 4.362 4.320 -0.000 0.000 0.204 60 K C 1.637 178.205 176.600 -0.055 0.000 1.045 60 K CA 0.921 57.189 56.287 -0.033 0.000 0.951 60 K CB -0.202 32.263 32.500 -0.059 0.000 0.738 60 K HN 0.277 nan 8.250 nan 0.000 0.443 61 L N 0.573 121.750 121.223 -0.077 0.000 2.240 61 L HA -0.049 4.291 4.340 -0.000 0.000 0.211 61 L C 1.873 178.700 176.870 -0.072 0.000 1.106 61 L CA 0.772 55.544 54.840 -0.114 0.000 0.793 61 L CB 0.151 42.104 42.059 -0.176 0.000 0.927 61 L HN 0.037 nan 8.230 nan 0.000 0.446 62 V N -1.517 118.387 119.914 -0.015 0.000 2.635 62 V HA -0.020 4.100 4.120 -0.000 0.000 0.233 62 V C 1.799 177.914 176.094 0.034 0.000 1.097 62 V CA 0.817 63.137 62.300 0.033 0.000 1.134 62 V CB -0.347 31.568 31.823 0.153 0.000 0.841 62 V HN 0.183 nan 8.190 nan 0.000 0.496 63 D N 0.573 121.009 120.400 0.060 0.000 2.144 63 D HA -0.107 4.533 4.640 -0.000 0.000 0.199 63 D C 2.145 178.453 176.300 0.013 0.000 0.984 63 D CA 1.240 55.265 54.000 0.041 0.000 0.834 63 D CB -0.144 40.685 40.800 0.049 0.000 0.955 63 D HN 0.334 nan 8.370 nan 0.000 0.465 64 R N -0.160 120.341 120.500 0.001 0.000 2.362 64 R HA 0.270 4.610 4.340 -0.000 0.000 0.227 64 R C 0.054 176.339 176.300 -0.024 0.000 0.905 64 R CA -0.231 55.861 56.100 -0.013 0.000 1.067 64 R CB 0.613 30.902 30.300 -0.019 0.000 1.078 64 R HN 0.022 nan 8.270 nan 0.000 0.516 65 R N 1.303 121.787 120.500 -0.028 0.000 3.422 65 R HA -0.148 4.192 4.340 -0.000 0.000 0.267 65 R C -0.512 175.762 176.300 -0.043 0.000 1.074 65 R CA 0.593 56.672 56.100 -0.036 0.000 0.718 65 R CB -1.158 29.126 30.300 -0.026 0.000 1.157 65 R HN 0.091 nan 8.270 nan 0.000 0.440 66 R N -0.139 120.325 120.500 -0.060 0.000 2.596 66 R HA 0.516 4.856 4.340 -0.000 0.000 0.267 66 R C 1.079 177.318 176.300 -0.101 0.000 1.026 66 R CA 0.147 56.200 56.100 -0.077 0.000 1.087 66 R CB 1.069 31.314 30.300 -0.092 0.000 1.132 66 R HN 0.223 nan 8.270 nan 0.000 0.531 67 G N -1.080 107.656 108.800 -0.106 0.000 2.641 67 G HA2 0.618 4.578 3.960 -0.000 0.000 0.239 67 G HA3 0.618 4.578 3.960 -0.000 0.000 0.239 67 G C -0.466 174.282 174.900 -0.253 0.000 1.402 67 G CA -0.050 44.965 45.100 -0.142 0.000 1.046 67 G HN 0.632 nan 8.290 nan 0.000 0.565 68 G N -2.311 106.294 108.800 -0.325 0.000 2.548 68 G HA2 0.568 4.528 3.960 -0.000 0.000 0.301 68 G HA3 0.568 4.528 3.960 -0.000 0.000 0.301 68 G C -1.054 173.600 174.900 -0.409 0.000 1.349 68 G CA -0.281 44.581 45.100 -0.397 0.000 0.792 68 G HN 0.970 nan 8.290 nan 0.000 0.481 69 Y N -2.161 117.837 120.300 -0.504 0.000 2.782 69 Y HA 0.442 4.992 4.550 -0.000 0.000 0.329 69 Y C 2.262 178.112 175.900 -0.084 0.000 1.192 69 Y CA -0.298 57.378 58.100 -0.707 0.000 1.216 69 Y CB 0.482 38.389 38.460 -0.923 0.000 1.447 69 Y HN 0.842 nan 8.280 nan 0.000 0.616 70 C N -0.929 118.437 119.300 0.110 0.000 2.413 70 C HA -0.195 4.264 4.460 -0.000 0.000 0.276 70 C C 2.196 177.166 174.990 -0.033 0.000 1.236 70 C CA 0.916 59.976 59.018 0.070 0.000 1.735 70 C CB -2.143 25.580 27.740 -0.028 0.000 2.031 70 C HN 0.866 nan 8.230 nan 0.000 0.474 71 Y N 2.125 122.454 120.300 0.048 0.000 2.333 71 Y HA -0.071 4.479 4.550 -0.000 0.000 0.290 71 Y C 2.678 178.637 175.900 0.098 0.000 1.144 71 Y CA 2.092 60.233 58.100 0.069 0.000 1.228 71 Y CB -0.492 38.049 38.460 0.134 0.000 0.985 71 Y HN 0.505 nan 8.280 nan 0.000 0.542 72 E N -1.368 119.001 120.200 0.282 0.000 2.060 72 E HA -0.136 4.214 4.350 -0.000 0.000 0.189 72 E C 1.900 178.520 176.600 0.034 0.000 0.974 72 E CA 0.662 57.121 56.400 0.097 0.000 0.808 72 E CB -0.182 29.494 29.700 -0.040 0.000 0.768 72 E HN 0.525 nan 8.360 nan 0.000 0.453 73 H N 1.024 120.153 119.070 0.097 0.000 2.270 73 H HA -0.032 4.524 4.556 -0.000 0.000 0.299 73 H C 1.952 177.276 175.328 -0.007 0.000 1.077 73 H CA 1.304 57.430 56.048 0.130 0.000 1.294 73 H CB -0.052 29.809 29.762 0.166 0.000 1.371 73 H HN 0.103 nan 8.280 nan 0.000 0.491 74 N N 0.246 118.983 118.700 0.062 0.000 2.309 74 N HA -0.085 4.655 4.740 -0.000 0.000 0.182 74 N C 2.118 177.550 175.510 -0.130 0.000 1.018 74 N CA 0.840 53.826 53.050 -0.107 0.000 0.876 74 N CB -0.488 37.878 38.487 -0.201 0.000 0.972 74 N HN 0.380 nan 8.380 nan 0.000 0.434 75 G N 1.583 110.345 108.800 -0.062 0.000 2.433 75 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.216 75 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.216 75 G C 1.587 176.429 174.900 -0.097 0.000 1.186 75 G CA 0.494 45.534 45.100 -0.100 0.000 0.779 75 G HN 0.243 nan 8.290 nan 0.000 0.543 76 L N 0.211 121.432 121.223 -0.004 0.000 1.989 76 L HA 0.003 4.343 4.340 -0.000 0.000 0.211 76 L C 2.543 179.314 176.870 -0.165 0.000 1.071 76 L CA 1.724 56.520 54.840 -0.073 0.000 0.749 76 L CB -0.677 41.299 42.059 -0.139 0.000 0.890 76 L HN 0.188 nan 8.230 nan 0.000 0.431 77 L N 0.021 121.160 121.223 -0.139 0.000 2.083 77 L HA -0.029 4.311 4.340 -0.000 0.000 0.209 77 L C 2.324 179.070 176.870 -0.206 0.000 1.083 77 L CA 2.011 56.725 54.840 -0.211 0.000 0.752 77 L CB -1.537 40.365 42.059 -0.261 0.000 0.899 77 L HN 0.352 nan 8.230 nan 0.000 0.433 78 G N -1.347 107.321 108.800 -0.220 0.000 2.446 78 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.217 78 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.217 78 G C 1.491 176.290 174.900 -0.167 0.000 1.168 78 G CA 1.270 46.220 45.100 -0.249 0.000 0.771 78 G HN 0.523 nan 8.290 nan 0.000 0.551 79 Y N 0.062 120.350 120.300 -0.021 0.000 2.200 79 Y HA -0.075 4.475 4.550 -0.000 0.000 0.290 79 Y C 3.070 179.007 175.900 0.062 0.000 1.137 79 Y CA 0.541 58.678 58.100 0.062 0.000 1.163 79 Y CB -0.288 38.287 38.460 0.192 0.000 0.988 79 Y HN 0.046 nan 8.280 nan 0.000 0.518 80 V N 0.469 120.449 119.914 0.110 0.000 2.255 80 V HA -0.326 3.794 4.120 -0.000 0.000 0.247 80 V C 2.216 178.349 176.094 0.065 0.000 1.051 80 V CA 1.840 64.144 62.300 0.007 0.000 1.018 80 V CB -0.726 30.855 31.823 -0.403 0.000 0.641 80 V HN 0.411 nan 8.190 nan 0.000 0.445 81 L N -0.493 120.741 121.223 0.018 0.000 2.083 81 L HA -0.190 4.150 4.340 -0.000 0.000 0.209 81 L C 2.559 179.579 176.870 0.250 0.000 1.083 81 L CA 1.625 56.529 54.840 0.108 0.000 0.752 81 L CB -0.643 41.330 42.059 -0.143 0.000 0.899 81 L HN 0.416 nan 8.230 nan 0.000 0.433 82 E N -0.126 120.161 120.200 0.146 0.000 2.072 82 E HA -0.260 4.090 4.350 -0.000 0.000 0.191 82 E C 2.029 178.708 176.600 0.130 0.000 0.985 82 E CA 1.088 57.571 56.400 0.139 0.000 0.801 82 E CB 0.007 29.773 29.700 0.110 0.000 0.750 82 E HN 0.297 nan 8.360 nan 0.000 0.452 83 E N 1.155 121.436 120.200 0.135 0.000 2.153 83 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 83 E C 1.773 178.431 176.600 0.096 0.000 0.988 83 E CA 0.877 57.339 56.400 0.103 0.000 0.811 83 E CB -0.117 29.645 29.700 0.103 0.000 0.746 83 E HN 0.217 nan 8.360 nan 0.000 0.466 84 L N -1.537 119.772 121.223 0.142 0.000 2.478 84 L HA 0.149 4.489 4.340 -0.000 0.000 0.223 84 L C 1.466 178.339 176.870 0.005 0.000 1.140 84 L CA 0.659 55.572 54.840 0.122 0.000 0.842 84 L CB 0.009 42.216 42.059 0.248 0.000 0.953 84 L HN 0.465 nan 8.230 nan 0.000 0.452 85 G N -1.379 107.428 108.800 0.012 0.000 2.175 85 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.182 85 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.182 85 G C 0.113 174.917 174.900 -0.159 0.000 1.003 85 G CA -0.691 44.354 45.100 -0.090 0.000 0.666 85 G HN 0.079 nan 8.290 nan 0.000 0.506 86 F N 1.088 121.042 119.950 0.007 0.000 2.399 86 F HA 0.599 5.126 4.527 -0.000 0.000 0.313 86 F C 1.005 176.806 175.800 0.002 0.000 1.202 86 F CA -0.193 57.808 58.000 0.001 0.000 1.192 86 F CB 0.658 39.650 39.000 -0.012 0.000 1.256 86 F HN -0.039 nan 8.300 nan 0.000 0.558 87 E N 0.985 121.306 120.200 0.202 0.000 2.171 87 E HA 0.514 4.863 4.350 -0.000 0.000 0.271 87 E C -1.746 174.906 176.600 0.086 0.000 0.916 87 E CA -0.438 56.027 56.400 0.110 0.000 0.774 87 E CB 1.861 31.607 29.700 0.076 0.000 1.128 87 E HN 0.371 nan 8.360 nan 0.000 0.403 88 V N 4.140 124.077 119.914 0.038 0.000 2.577 88 V HA 0.350 4.470 4.120 -0.000 0.000 0.303 88 V C -0.589 175.484 176.094 -0.036 0.000 1.042 88 V CA -0.776 61.516 62.300 -0.014 0.000 0.872 88 V CB 1.924 33.717 31.823 -0.050 0.000 0.998 88 V HN 0.652 nan 8.190 nan 0.000 0.423 89 E N 2.976 123.145 120.200 -0.051 0.000 2.199 89 E HA 0.631 4.981 4.350 -0.000 0.000 0.269 89 E C -1.026 175.516 176.600 -0.098 0.000 0.899 89 E CA -1.071 55.294 56.400 -0.058 0.000 0.772 89 E CB 2.240 31.918 29.700 -0.036 0.000 1.155 89 E HN 0.443 nan 8.360 nan 0.000 0.408 90 R N 2.020 122.460 120.500 -0.101 0.000 2.297 90 R HA 0.447 4.787 4.340 -0.000 0.000 0.308 90 R C -0.639 175.597 176.300 -0.108 0.000 1.029 90 R CA -0.127 55.896 56.100 -0.128 0.000 0.929 90 R CB 0.433 30.664 30.300 -0.115 0.000 1.046 90 R HN 0.362 nan 8.270 nan 0.000 0.461 91 L N 0.971 122.098 121.223 -0.159 0.000 2.319 91 L HA 0.633 4.973 4.340 -0.000 0.000 0.267 91 L C -0.033 176.750 176.870 -0.145 0.000 1.011 91 L CA -0.978 53.789 54.840 -0.122 0.000 0.818 91 L CB 2.190 44.157 42.059 -0.153 0.000 1.316 91 L HN 0.717 nan 8.230 nan 0.000 0.432 92 S N -0.263 115.410 115.700 -0.046 0.000 2.578 92 S HA 0.946 5.416 4.470 -0.000 0.000 0.301 92 S C -0.364 174.262 174.600 0.044 0.000 1.091 92 S CA -0.488 57.693 58.200 -0.032 0.000 1.032 92 S CB 2.230 65.455 63.200 0.042 0.000 1.064 92 S HN 0.867 nan 8.310 nan 0.000 0.508 93 G N 0.663 109.489 108.800 0.043 0.000 2.708 93 G HA2 0.648 4.608 3.960 -0.000 0.000 0.289 93 G HA3 0.648 4.608 3.960 -0.000 0.000 0.289 93 G C -1.666 173.335 174.900 0.169 0.000 1.416 93 G CA -1.179 44.024 45.100 0.171 0.000 0.829 93 G HN 0.751 nan 8.290 nan 0.000 0.480 94 R N -0.369 120.258 120.500 0.212 0.000 2.445 94 R HA 0.544 4.884 4.340 -0.000 0.000 0.308 94 R C -0.894 175.549 176.300 0.239 0.000 0.961 94 R CA -0.697 55.517 56.100 0.190 0.000 0.862 94 R CB 2.454 32.843 30.300 0.149 0.000 1.144 94 R HN 0.245 nan 8.270 nan 0.000 0.447 95 V N 4.077 124.131 119.914 0.234 0.000 2.408 95 V HA 0.048 4.168 4.120 -0.000 0.000 0.267 95 V C 1.057 177.304 176.094 0.255 0.000 1.047 95 V CA -0.182 62.295 62.300 0.296 0.000 0.937 95 V CB 1.327 33.342 31.823 0.319 0.000 0.999 95 V HN 0.757 nan 8.190 nan 0.000 0.472 96 V N 1.638 121.715 119.914 0.271 0.000 3.483 96 V HA 0.305 4.425 4.120 -0.000 0.000 0.301 96 V C 0.310 176.576 176.094 0.287 0.000 1.389 96 V CA -0.487 61.943 62.300 0.218 0.000 1.101 96 V CB -0.250 31.670 31.823 0.162 0.000 0.971 96 V HN 0.738 nan 8.190 nan 0.000 0.434 97 W N 2.265 123.645 121.300 0.133 0.000 2.417 97 W HA 0.390 5.049 4.660 -0.000 0.000 0.332 97 W C 0.815 177.362 176.519 0.046 0.000 1.413 97 W CA -0.057 57.356 57.345 0.114 0.000 1.299 97 W CB 0.415 29.992 29.460 0.195 0.000 1.304 97 W HN 0.493 nan 8.180 nan 0.000 0.565 98 M N 3.441 123.174 119.600 0.222 0.000 2.503 98 M HA -0.312 4.168 4.480 -0.000 0.000 0.199 98 M C -0.282 176.021 176.300 0.004 0.000 0.466 98 M CA 1.059 56.354 55.300 -0.008 0.000 0.510 98 M CB -0.781 31.660 32.600 -0.266 0.000 1.858 98 M HN 0.494 nan 8.290 nan 0.000 0.799 99 R N 0.687 121.228 120.500 0.067 0.000 2.308 99 R HA 0.691 5.031 4.340 -0.000 0.000 0.305 99 R C 0.529 176.851 176.300 0.036 0.000 1.053 99 R CA 0.244 56.370 56.100 0.044 0.000 0.957 99 R CB 0.860 31.201 30.300 0.069 0.000 1.022 99 R HN 0.537 nan 8.270 nan 0.000 0.461 100 A N 3.115 125.945 122.820 0.018 0.000 2.561 100 A HA -0.066 4.254 4.320 -0.000 0.000 0.234 100 A C -0.169 177.430 177.584 0.024 0.000 1.055 100 A CA -0.003 52.044 52.037 0.016 0.000 0.756 100 A CB 0.066 19.071 19.000 0.008 0.000 0.986 100 A HN 0.758 nan 8.150 nan 0.000 0.505 101 D N 0.736 121.150 120.400 0.023 0.000 2.449 101 D HA 0.255 4.895 4.640 -0.000 0.000 0.236 101 D C 0.295 176.605 176.300 0.016 0.000 1.149 101 D CA 1.313 55.326 54.000 0.021 0.000 0.878 101 D CB 0.305 41.116 40.800 0.018 0.000 1.198 101 D HN 0.588 nan 8.370 nan 0.000 0.446 102 D N -0.392 120.016 120.400 0.014 0.000 3.028 102 D HA -0.195 4.445 4.640 -0.000 0.000 0.207 102 D C -0.326 175.983 176.300 0.015 0.000 1.100 102 D CA 1.087 55.094 54.000 0.012 0.000 0.995 102 D CB -1.508 39.297 40.800 0.009 0.000 1.108 102 D HN 0.431 nan 8.370 nan 0.000 0.421 103 A N 1.032 123.864 122.820 0.020 0.000 2.425 103 A HA 0.514 4.833 4.320 -0.000 0.000 0.249 103 A C -1.471 176.128 177.584 0.025 0.000 1.084 103 A CA -0.691 51.359 52.037 0.023 0.000 0.781 103 A CB 0.271 19.288 19.000 0.027 0.000 1.019 103 A HN -0.000 nan 8.150 nan 0.000 0.490 104 P HA 0.133 nan 4.420 nan 0.000 0.270 104 P C -0.196 177.123 177.300 0.032 0.000 1.223 104 P CA -0.510 62.605 63.100 0.026 0.000 0.785 104 P CB 0.323 32.039 31.700 0.026 0.000 0.923 105 L N 3.499 124.739 121.223 0.029 0.000 2.667 105 L HA 0.046 4.386 4.340 -0.000 0.000 0.278 105 L C -1.968 174.926 176.870 0.041 0.000 1.217 105 L CA -0.468 54.392 54.840 0.035 0.000 0.935 105 L CB -1.045 41.030 42.059 0.026 0.000 1.193 105 L HN 0.328 nan 8.230 nan 0.000 0.493 106 P HA 0.341 nan 4.420 nan 0.000 0.276 106 P C -0.943 176.389 177.300 0.054 0.000 1.244 106 P CA -0.614 62.527 63.100 0.068 0.000 0.801 106 P CB 0.699 32.457 31.700 0.097 0.000 1.006 107 A N 1.660 124.504 122.820 0.041 0.000 2.429 107 A HA 0.032 4.351 4.320 -0.000 0.000 0.242 107 A C 0.193 177.807 177.584 0.049 0.000 1.088 107 A CA -0.116 51.913 52.037 -0.012 0.000 0.784 107 A CB -0.497 18.445 19.000 -0.096 0.000 1.038 107 A HN 0.582 nan 8.150 nan 0.000 0.501 108 Q N 0.474 120.292 119.800 0.030 0.000 2.452 108 Q HA 0.222 4.562 4.340 -0.000 0.000 0.230 108 Q C 0.544 176.636 176.000 0.153 0.000 1.180 108 Q CA 0.541 56.397 55.803 0.088 0.000 0.914 108 Q CB 0.147 28.927 28.738 0.071 0.000 1.408 108 Q HN 0.831 nan 8.270 nan 0.000 0.520 109 T N -2.355 112.314 114.554 0.193 0.000 3.091 109 T HA 0.115 4.465 4.350 -0.000 0.000 0.277 109 T C -0.196 174.604 174.700 0.167 0.000 0.996 109 T CA -0.273 61.991 62.100 0.272 0.000 0.897 109 T CB 0.200 69.248 68.868 0.301 0.000 1.109 109 T HN 0.403 nan 8.240 nan 0.000 0.534 110 H N 1.528 120.538 119.070 -0.099 0.000 2.637 110 H HA 0.622 5.178 4.556 -0.000 0.000 0.363 110 H C -1.192 173.878 175.328 -0.431 0.000 1.131 110 H CA -1.184 54.663 56.048 -0.335 0.000 1.183 110 H CB 1.690 31.266 29.762 -0.309 0.000 1.637 110 H HN 0.288 nan 8.280 nan 0.000 0.531 111 N N 4.125 122.236 118.700 -0.981 0.000 2.399 111 N HA 0.493 5.233 4.740 -0.000 0.000 0.280 111 N C -1.315 173.653 175.510 -0.903 0.000 1.008 111 N CA -0.530 52.069 53.050 -0.751 0.000 0.894 111 N CB 1.525 39.613 38.487 -0.665 0.000 1.273 111 N HN 0.365 nan 8.380 nan 0.000 0.486 112 V N 0.934 120.433 119.914 -0.692 0.000 3.126 112 V HA 0.674 4.794 4.120 -0.000 0.000 0.314 112 V C -0.601 175.251 176.094 -0.403 0.000 1.138 112 V CA -0.928 61.021 62.300 -0.586 0.000 1.034 112 V CB 1.797 33.231 31.823 -0.648 0.000 1.075 112 V HN 0.452 nan 8.190 nan 0.000 0.442 113 L N 1.933 122.958 121.223 -0.330 0.000 2.331 113 L HA 0.731 5.071 4.340 -0.000 0.000 0.275 113 L C 0.144 176.886 176.870 -0.214 0.000 1.022 113 L CA -0.372 54.319 54.840 -0.250 0.000 0.812 113 L CB 1.873 43.797 42.059 -0.225 0.000 1.257 113 L HN 0.891 nan 8.230 nan 0.000 0.435 114 S N 2.139 117.747 115.700 -0.155 0.000 2.530 114 S HA 0.665 5.135 4.470 -0.000 0.000 0.322 114 S C -0.887 173.685 174.600 -0.047 0.000 1.085 114 S CA -0.524 57.619 58.200 -0.095 0.000 1.096 114 S CB 1.055 64.207 63.200 -0.080 0.000 0.988 114 S HN 0.301 nan 8.310 nan 0.000 0.466 115 V N 4.149 124.062 119.914 -0.002 0.000 2.495 115 V HA 0.782 4.902 4.120 -0.000 0.000 0.298 115 V C 0.325 176.507 176.094 0.147 0.000 1.031 115 V CA -0.833 61.489 62.300 0.035 0.000 0.871 115 V CB 1.409 33.200 31.823 -0.054 0.000 0.988 115 V HN 1.036 nan 8.190 nan 0.000 0.432 116 A N 4.595 127.510 122.820 0.158 0.000 2.274 116 A HA 0.732 5.051 4.320 -0.000 0.000 0.309 116 A C -0.415 177.329 177.584 0.267 0.000 1.226 116 A CA -0.422 51.733 52.037 0.196 0.000 0.853 116 A CB 0.833 19.907 19.000 0.124 0.000 1.146 116 A HN 0.707 nan 8.150 nan 0.000 0.518 117 V N 5.254 125.336 119.914 0.279 0.000 2.385 117 V HA 0.236 4.356 4.120 -0.000 0.000 0.269 117 V C -2.171 173.980 176.094 0.095 0.000 1.043 117 V CA -1.505 60.932 62.300 0.230 0.000 0.906 117 V CB 0.921 32.844 31.823 0.167 0.000 0.995 117 V HN 0.770 nan 8.190 nan 0.000 0.467 118 P HA 0.180 nan 4.420 nan 0.000 0.260 118 P C 1.060 178.363 177.300 0.005 0.000 1.185 118 P CA 1.515 64.605 63.100 -0.017 0.000 0.763 118 P CB 0.445 32.097 31.700 -0.080 0.000 0.776 119 G N 2.151 110.968 108.800 0.027 0.000 2.258 119 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.233 119 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.233 119 G C 0.371 175.309 174.900 0.062 0.000 1.006 119 G CA -0.008 45.112 45.100 0.033 0.000 0.620 119 G HN 0.862 nan 8.290 nan 0.000 0.511 120 A N 0.604 123.484 122.820 0.100 0.000 2.304 120 A HA 0.618 4.938 4.320 -0.000 0.000 0.301 120 A C -0.054 177.618 177.584 0.146 0.000 1.132 120 A CA -0.073 52.055 52.037 0.153 0.000 0.819 120 A CB 0.511 19.661 19.000 0.250 0.000 1.094 120 A HN 0.242 nan 8.150 nan 0.000 0.492 121 D N 0.782 121.251 120.400 0.115 0.000 2.341 121 D HA 0.460 5.100 4.640 -0.000 0.000 0.245 121 D C 1.141 177.460 176.300 0.032 0.000 1.106 121 D CA 1.506 55.544 54.000 0.062 0.000 0.905 121 D CB 0.995 41.815 40.800 0.035 0.000 1.202 121 D HN 1.114 nan 8.370 nan 0.000 0.426 122 G N 1.826 110.631 108.800 0.008 0.000 2.539 122 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.256 122 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.256 122 G C -0.320 174.563 174.900 -0.029 0.000 1.233 122 G CA -0.262 44.815 45.100 -0.039 0.000 0.936 122 G HN 0.644 nan 8.290 nan 0.000 0.571 123 R N -1.753 118.670 120.500 -0.129 0.000 2.764 123 R HA 0.562 4.902 4.340 -0.000 0.000 0.270 123 R C -1.747 174.402 176.300 -0.251 0.000 1.014 123 R CA -0.809 55.263 56.100 -0.046 0.000 0.904 123 R CB 1.529 31.824 30.300 -0.008 0.000 1.236 123 R HN 0.474 nan 8.270 nan 0.000 0.466 124 Y N 0.630 120.918 120.300 -0.019 0.000 2.393 124 Y HA 0.370 4.920 4.550 -0.000 0.000 0.341 124 Y C -0.275 175.571 175.900 -0.090 0.000 0.988 124 Y CA -0.896 57.176 58.100 -0.048 0.000 1.078 124 Y CB 1.566 39.989 38.460 -0.062 0.000 1.203 124 Y HN 0.320 nan 8.280 nan 0.000 0.453 125 L N 4.318 125.541 121.223 0.000 0.000 2.360 125 L HA 0.572 4.912 4.340 -0.000 0.000 0.276 125 L C -0.975 175.837 176.870 -0.097 0.000 1.121 125 L CA -0.057 54.738 54.840 -0.074 0.000 0.845 125 L CB 0.359 42.377 42.059 -0.069 0.000 1.143 125 L HN 0.441 nan 8.230 nan 0.000 0.452 126 V N 4.689 124.509 119.914 -0.156 0.000 2.525 126 V HA 0.447 4.567 4.120 -0.000 0.000 0.299 126 V C -1.129 174.840 176.094 -0.208 0.000 1.034 126 V CA -0.588 61.597 62.300 -0.191 0.000 0.863 126 V CB 1.683 33.374 31.823 -0.221 0.000 0.999 126 V HN 0.764 nan 8.190 nan 0.000 0.423 127 D N 3.666 123.958 120.400 -0.180 0.000 2.386 127 D HA 0.301 4.941 4.640 -0.000 0.000 0.247 127 D C 0.189 176.424 176.300 -0.109 0.000 1.336 127 D CA -0.313 53.601 54.000 -0.144 0.000 0.976 127 D CB 2.102 42.872 40.800 -0.050 0.000 1.257 127 D HN 0.376 nan 8.370 nan 0.000 0.570 128 V N 1.885 121.708 119.914 -0.152 0.000 3.444 128 V HA 0.564 4.684 4.120 -0.000 0.000 0.308 128 V C 1.063 177.077 176.094 -0.133 0.000 1.371 128 V CA 0.652 62.855 62.300 -0.162 0.000 1.141 128 V CB 0.609 32.227 31.823 -0.341 0.000 1.037 128 V HN 0.462 nan 8.190 nan 0.000 0.433 129 G N -1.144 107.669 108.800 0.023 0.000 3.274 129 G HA2 0.110 4.070 3.960 -0.000 0.000 0.250 129 G HA3 0.110 4.070 3.960 -0.000 0.000 0.250 129 G C 0.665 175.802 174.900 0.396 0.000 1.024 129 G CA 0.083 45.291 45.100 0.180 0.000 0.840 129 G HN 0.405 nan 8.290 nan 0.000 0.522 130 F N 2.209 122.224 119.950 0.109 0.000 2.802 130 F HA 0.358 4.885 4.527 -0.000 0.000 0.300 130 F C 1.566 177.202 175.800 -0.272 0.000 1.168 130 F CA 0.695 58.665 58.000 -0.050 0.000 1.433 130 F CB 0.259 39.218 39.000 -0.067 0.000 1.115 130 F HN 0.339 nan 8.300 nan 0.000 0.582 131 G N -0.096 108.476 108.800 -0.380 0.000 2.466 131 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.218 131 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.218 131 G C 1.031 175.781 174.900 -0.251 0.000 1.237 131 G CA -0.274 44.375 45.100 -0.752 0.000 0.954 131 G HN 0.558 nan 8.290 nan 0.000 0.580 132 G N -0.760 107.924 108.800 -0.193 0.000 2.469 132 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.220 132 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.220 132 G C 1.421 176.302 174.900 -0.033 0.000 1.136 132 G CA 2.132 47.205 45.100 -0.045 0.000 0.759 132 G HN 0.879 nan 8.290 nan 0.000 0.562 133 Q N 0.238 120.026 119.800 -0.021 0.000 2.201 133 Q HA 0.275 4.615 4.340 -0.000 0.000 0.217 133 Q C 0.715 176.804 176.000 0.148 0.000 0.860 133 Q CA -0.216 55.589 55.803 0.002 0.000 0.984 133 Q CB -0.440 28.176 28.738 -0.204 0.000 1.095 133 Q HN 0.261 nan 8.270 nan 0.000 0.477 134 T N -0.411 114.218 114.554 0.125 0.000 2.899 134 T HA 0.270 4.620 4.350 -0.000 0.000 0.295 134 T C 0.074 174.776 174.700 0.004 0.000 1.033 134 T CA -0.417 61.769 62.100 0.143 0.000 1.084 134 T CB 0.271 69.198 68.868 0.099 0.000 0.979 134 T HN 0.352 nan 8.240 nan 0.000 0.532 135 L N 3.611 124.765 121.223 -0.116 0.000 2.525 135 L HA 0.120 4.460 4.340 -0.000 0.000 0.278 135 L C 1.795 178.520 176.870 -0.241 0.000 1.218 135 L CA 0.229 54.835 54.840 -0.389 0.000 0.878 135 L CB 0.832 42.655 42.059 -0.392 0.000 1.127 135 L HN 0.938 nan 8.230 nan 0.000 0.492 136 T N -2.876 111.539 114.554 -0.232 0.000 3.044 136 T HA 0.221 4.571 4.350 -0.000 0.000 0.260 136 T C 0.290 174.959 174.700 -0.051 0.000 1.019 136 T CA 0.009 62.050 62.100 -0.098 0.000 0.921 136 T CB 0.195 69.041 68.868 -0.036 0.000 1.053 136 T HN 0.561 nan 8.240 nan 0.000 0.533 137 S N 1.128 116.749 115.700 -0.132 0.000 2.607 137 S HA 0.705 5.175 4.470 -0.000 0.000 0.273 137 S C -3.348 171.095 174.600 -0.262 0.000 1.148 137 S CA -1.611 56.481 58.200 -0.180 0.000 0.833 137 S CB 1.593 64.769 63.200 -0.041 0.000 1.130 137 S HN 0.072 nan 8.310 nan 0.000 0.470 138 P HA 0.461 nan 4.420 nan 0.000 0.275 138 P C -0.666 176.597 177.300 -0.061 0.000 1.228 138 P CA -0.396 62.563 63.100 -0.234 0.000 0.786 138 P CB 0.309 31.811 31.700 -0.330 0.000 0.927 139 I N -1.247 119.349 120.570 0.043 0.000 3.067 139 I HA 0.596 4.765 4.170 -0.000 0.000 0.312 139 I C -0.020 176.153 176.117 0.094 0.000 1.073 139 I CA -1.886 59.480 61.300 0.111 0.000 1.016 139 I CB 2.063 40.080 38.000 0.029 0.000 1.227 139 I HN 0.067 nan 8.210 nan 0.000 0.456 140 R N 2.106 122.570 120.500 -0.061 0.000 2.442 140 R HA 0.248 4.588 4.340 -0.000 0.000 0.291 140 R C -0.646 175.548 176.300 -0.177 0.000 1.069 140 R CA -0.698 55.178 56.100 -0.373 0.000 1.022 140 R CB 0.716 30.849 30.300 -0.278 0.000 0.976 140 R HN 0.425 nan 8.270 nan 0.000 0.443 141 L N 4.318 125.424 121.223 -0.195 0.000 2.404 141 L HA 0.179 4.519 4.340 -0.000 0.000 0.277 141 L C -0.463 176.394 176.870 -0.022 0.000 1.184 141 L CA 0.637 55.445 54.840 -0.052 0.000 1.013 141 L CB -0.622 41.406 42.059 -0.051 0.000 1.318 141 L HN 0.641 nan 8.230 nan 0.000 0.435 142 E N 3.218 123.426 120.200 0.013 0.000 2.334 142 E HA 0.492 4.842 4.350 -0.000 0.000 0.280 142 E C -1.096 175.515 176.600 0.018 0.000 0.899 142 E CA -0.518 55.886 56.400 0.007 0.000 0.813 142 E CB 1.554 31.230 29.700 -0.041 0.000 1.318 142 E HN 0.647 nan 8.360 nan 0.000 0.399 143 A N 2.357 125.184 122.820 0.012 0.000 2.462 143 A HA 0.665 4.984 4.320 -0.000 0.000 0.243 143 A C 1.077 178.612 177.584 -0.082 0.000 1.076 143 A CA 1.090 53.091 52.037 -0.060 0.000 0.773 143 A CB 0.422 19.322 19.000 -0.167 0.000 1.010 143 A HN 0.983 nan 8.150 nan 0.000 0.493 144 G N 1.644 110.382 108.800 -0.104 0.000 3.141 144 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.205 144 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.205 144 G C -2.396 172.448 174.900 -0.093 0.000 1.924 144 G CA -0.106 44.930 45.100 -0.106 0.000 1.573 144 G HN 0.913 nan 8.290 nan 0.000 0.591 145 P HA 0.556 nan 4.420 nan 0.000 0.275 145 P C 0.120 177.414 177.300 -0.009 0.000 1.227 145 P CA -0.208 62.874 63.100 -0.031 0.000 0.781 145 P CB 1.487 33.182 31.700 -0.007 0.000 0.906 146 V N 4.097 124.017 119.914 0.010 0.000 2.585 146 V HA 0.018 4.138 4.120 -0.000 0.000 0.296 146 V C 0.747 176.916 176.094 0.126 0.000 1.035 146 V CA 0.422 62.779 62.300 0.096 0.000 1.084 146 V CB -0.234 31.682 31.823 0.155 0.000 0.953 146 V HN 0.508 nan 8.190 nan 0.000 0.483 147 Q N 3.132 123.035 119.800 0.173 0.000 2.331 147 Q HA 0.412 4.752 4.340 -0.000 0.000 0.267 147 Q C -0.699 175.408 176.000 0.178 0.000 1.006 147 Q CA -0.837 55.056 55.803 0.149 0.000 0.818 147 Q CB 2.347 31.162 28.738 0.129 0.000 1.276 147 Q HN 0.672 nan 8.270 nan 0.000 0.450 148 Q N 1.636 121.521 119.800 0.143 0.000 2.373 148 Q HA 0.197 4.537 4.340 -0.000 0.000 0.255 148 Q C -0.389 175.694 176.000 0.137 0.000 0.980 148 Q CA 0.481 56.366 55.803 0.136 0.000 0.882 148 Q CB 0.918 29.716 28.738 0.101 0.000 1.249 148 Q HN 0.761 nan 8.270 nan 0.000 0.438 149 T N -0.633 114.006 114.554 0.141 0.000 2.773 149 T HA 0.431 4.781 4.350 -0.000 0.000 0.278 149 T C 0.698 175.475 174.700 0.129 0.000 1.011 149 T CA -0.742 61.431 62.100 0.122 0.000 1.014 149 T CB 0.883 69.789 68.868 0.064 0.000 1.293 149 T HN 0.678 nan 8.240 nan 0.000 0.554 150 R N -0.720 119.869 120.500 0.148 0.000 2.193 150 R HA -0.041 4.299 4.340 -0.000 0.000 0.229 150 R C 1.303 177.642 176.300 0.065 0.000 1.110 150 R CA 1.316 57.496 56.100 0.133 0.000 0.988 150 R CB -0.174 30.244 30.300 0.197 0.000 0.871 150 R HN 0.703 nan 8.270 nan 0.000 0.458 151 H N -1.241 117.868 119.070 0.066 0.000 5.245 151 H HA 0.202 4.758 4.556 -0.000 0.000 0.096 151 H C -0.190 175.187 175.328 0.081 0.000 1.319 151 H CA -0.447 55.645 56.048 0.073 0.000 0.437 151 H CB 0.175 29.990 29.762 0.088 0.000 1.673 151 H HN 0.006 nan 8.280 nan 0.000 0.157 152 E N 1.480 121.842 120.200 0.269 0.000 2.250 152 E HA 0.286 4.636 4.350 -0.000 0.000 0.269 152 E C -2.603 174.107 176.600 0.184 0.000 1.018 152 E CA -2.064 54.412 56.400 0.126 0.000 0.873 152 E CB 0.712 30.416 29.700 0.007 0.000 1.134 152 E HN 0.164 nan 8.360 nan 0.000 0.403 153 P HA 0.007 nan 4.420 nan 0.000 0.268 153 P C -1.248 176.163 177.300 0.185 0.000 1.205 153 P CA 0.414 63.604 63.100 0.151 0.000 0.771 153 P CB 0.233 31.990 31.700 0.095 0.000 0.858 154 Y N 1.523 121.920 120.300 0.161 0.000 2.598 154 Y HA 0.682 5.232 4.550 -0.000 0.000 0.340 154 Y C 0.672 176.743 175.900 0.285 0.000 1.038 154 Y CA -0.704 57.528 58.100 0.221 0.000 1.100 154 Y CB 2.184 40.684 38.460 0.067 0.000 1.281 154 Y HN 0.208 nan 8.280 nan 0.000 0.488 155 R N 1.684 122.394 120.500 0.349 0.000 2.515 155 R HA 0.548 4.888 4.340 -0.000 0.000 0.278 155 R C -2.306 174.006 176.300 0.019 0.000 1.107 155 R CA -0.508 55.647 56.100 0.092 0.000 0.945 155 R CB 1.042 31.224 30.300 -0.196 0.000 1.219 155 R HN 0.742 nan 8.270 nan 0.000 0.434 156 L N 3.941 125.174 121.223 0.017 0.000 2.305 156 L HA 0.476 4.816 4.340 -0.000 0.000 0.281 156 L C 0.339 177.154 176.870 -0.092 0.000 1.085 156 L CA -0.249 54.591 54.840 0.001 0.000 0.813 156 L CB 1.599 43.711 42.059 0.089 0.000 1.157 156 L HN 0.829 nan 8.230 nan 0.000 0.436 157 T N 0.627 115.090 114.554 -0.152 0.000 2.888 157 T HA 0.706 5.056 4.350 -0.000 0.000 0.288 157 T C -0.531 173.971 174.700 -0.330 0.000 1.063 157 T CA -1.054 60.903 62.100 -0.239 0.000 1.010 157 T CB 2.386 71.095 68.868 -0.265 0.000 1.214 157 T HN 0.541 nan 8.240 nan 0.000 0.533 158 R N 0.002 120.247 120.500 -0.425 0.000 2.548 158 R HA 0.339 4.679 4.340 -0.000 0.000 0.280 158 R C -1.598 174.414 176.300 -0.480 0.000 1.061 158 R CA -0.660 55.129 56.100 -0.519 0.000 0.915 158 R CB 1.250 31.201 30.300 -0.583 0.000 1.210 158 R HN 0.772 nan 8.270 nan 0.000 0.442 159 H N 2.151 121.086 119.070 -0.225 0.000 2.691 159 H HA 0.188 4.743 4.556 -0.000 0.000 0.281 159 H C 0.331 175.573 175.328 -0.144 0.000 1.121 159 H CA 0.152 56.109 56.048 -0.151 0.000 1.254 159 H CB 1.630 31.327 29.762 -0.108 0.000 1.390 159 H HN 1.015 nan 8.280 nan 0.000 0.491 160 G N 3.692 112.469 108.800 -0.038 0.000 2.357 160 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.282 160 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.282 160 G C 0.525 175.397 174.900 -0.046 0.000 0.910 160 G CA 1.454 46.528 45.100 -0.043 0.000 1.267 160 G HN 0.871 nan 8.290 nan 0.000 0.476 161 D N -1.051 119.286 120.400 -0.105 0.000 2.298 161 D HA -0.162 4.478 4.640 -0.000 0.000 0.235 161 D C 0.288 176.600 176.300 0.019 0.000 1.073 161 D CA 1.552 55.548 54.000 -0.007 0.000 1.654 161 D CB -1.553 39.270 40.800 0.039 0.000 1.389 161 D HN 0.497 nan 8.370 nan 0.000 0.662 162 D N 2.254 122.633 120.400 -0.035 0.000 2.383 162 D HA 0.062 4.701 4.640 -0.000 0.000 0.275 162 D C 0.298 176.494 176.300 -0.173 0.000 1.344 162 D CA 0.698 54.672 54.000 -0.043 0.000 0.984 162 D CB -0.406 40.394 40.800 -0.001 0.000 1.104 162 D HN 0.426 nan 8.370 nan 0.000 0.524 163 H N 1.112 119.924 119.070 -0.430 0.000 2.481 163 H HA 0.342 4.898 4.556 -0.000 0.000 0.339 163 H C 0.156 175.168 175.328 -0.527 0.000 1.131 163 H CA -0.180 55.515 56.048 -0.588 0.000 1.301 163 H CB 1.288 30.422 29.762 -1.047 0.000 1.476 163 H HN 0.130 nan 8.280 nan 0.000 0.529 164 T N 3.456 117.882 114.554 -0.213 0.000 2.824 164 T HA 0.213 4.563 4.350 -0.000 0.000 0.282 164 T C -0.355 174.281 174.700 -0.107 0.000 0.993 164 T CA -0.703 61.322 62.100 -0.126 0.000 0.967 164 T CB 1.407 70.217 68.868 -0.096 0.000 0.960 164 T HN 0.215 nan 8.240 nan 0.000 0.441 165 L N 3.726 124.855 121.223 -0.156 0.000 2.275 165 L HA 0.815 5.155 4.340 -0.000 0.000 0.288 165 L C -0.262 176.453 176.870 -0.259 0.000 1.046 165 L CA -0.132 54.581 54.840 -0.212 0.000 0.805 165 L CB 0.348 42.129 42.059 -0.462 0.000 1.193 165 L HN 0.781 nan 8.230 nan 0.000 0.426 166 A N 4.243 126.999 122.820 -0.107 0.000 2.380 166 A HA 0.976 5.296 4.320 -0.000 0.000 0.315 166 A C -1.009 176.524 177.584 -0.085 0.000 1.101 166 A CA -0.177 51.828 52.037 -0.052 0.000 0.771 166 A CB 1.510 20.570 19.000 0.099 0.000 1.287 166 A HN 1.051 nan 8.150 nan 0.000 0.436 167 A N 0.584 123.218 122.820 -0.310 0.000 2.386 167 A HA 0.679 4.999 4.320 -0.000 0.000 0.311 167 A C -0.527 176.662 177.584 -0.658 0.000 1.068 167 A CA -0.537 51.009 52.037 -0.818 0.000 0.743 167 A CB 1.170 19.472 19.000 -1.163 0.000 1.258 167 A HN 0.886 nan 8.150 nan 0.000 0.429 168 Q N 2.162 121.313 119.800 -1.082 0.000 2.360 168 Q HA 0.526 4.866 4.340 -0.000 0.000 0.254 168 Q C -1.614 174.034 176.000 -0.588 0.000 0.975 168 Q CA -0.313 54.771 55.803 -1.198 0.000 0.912 168 Q CB 0.844 28.382 28.738 -2.000 0.000 1.212 168 Q HN 0.505 nan 8.270 nan 0.000 0.452 169 V N 5.813 125.514 119.914 -0.355 0.000 2.370 169 V HA 0.368 4.488 4.120 -0.000 0.000 0.283 169 V C 0.209 176.248 176.094 -0.091 0.000 1.023 169 V CA -0.764 61.444 62.300 -0.153 0.000 0.857 169 V CB 1.134 32.937 31.823 -0.033 0.000 0.985 169 V HN 0.958 nan 8.190 nan 0.000 0.443 170 R N 3.498 123.965 120.500 -0.055 0.000 3.333 170 R HA -0.224 4.116 4.340 -0.000 0.000 0.256 170 R C 1.232 177.485 176.300 -0.078 0.000 1.010 170 R CA 0.623 56.700 56.100 -0.038 0.000 0.680 170 R CB -1.851 28.452 30.300 0.006 0.000 1.102 170 R HN 1.632 nan 8.270 nan 0.000 0.440 171 G N -0.035 108.680 108.800 -0.141 0.000 2.196 171 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.268 171 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.268 171 G C -0.038 174.744 174.900 -0.196 0.000 0.975 171 G CA 0.853 45.854 45.100 -0.165 0.000 0.648 171 G HN 0.613 nan 8.290 nan 0.000 0.538 172 E N -0.314 119.764 120.200 -0.204 0.000 2.165 172 E HA 0.424 4.774 4.350 -0.000 0.000 0.266 172 E C -0.274 176.201 176.600 -0.209 0.000 0.889 172 E CA -1.337 54.988 56.400 -0.126 0.000 0.756 172 E CB 0.595 30.283 29.700 -0.020 0.000 1.131 172 E HN 0.263 nan 8.360 nan 0.000 0.411 173 W N 3.394 124.680 121.300 -0.025 0.000 2.322 173 W HA 0.075 4.735 4.660 -0.000 0.000 0.328 173 W C 0.331 176.832 176.519 -0.029 0.000 1.395 173 W CA 0.057 57.371 57.345 -0.052 0.000 1.267 173 W CB 0.528 29.958 29.460 -0.050 0.000 1.259 173 W HN 0.394 nan 8.180 nan 0.000 0.560 174 Q N 4.756 124.654 119.800 0.165 0.000 2.292 174 Q HA 0.297 4.636 4.340 -0.000 0.000 0.270 174 Q C -2.299 173.737 176.000 0.061 0.000 1.024 174 Q CA -2.238 53.652 55.803 0.145 0.000 0.768 174 Q CB 2.231 31.088 28.738 0.198 0.000 1.250 174 Q HN 0.053 nan 8.270 nan 0.000 0.447 175 P HA -0.001 nan 4.420 nan 0.000 0.267 175 P C -0.349 176.923 177.300 -0.047 0.000 1.205 175 P CA 0.357 63.458 63.100 0.002 0.000 0.765 175 P CB 0.801 32.528 31.700 0.045 0.000 0.828 176 L N 2.780 123.862 121.223 -0.236 0.000 2.435 176 L HA 0.216 4.556 4.340 -0.000 0.000 0.195 176 L C 0.269 177.099 176.870 -0.067 0.000 1.072 176 L CA 0.547 55.177 54.840 -0.351 0.000 0.833 176 L CB -0.215 41.359 42.059 -0.807 0.000 1.081 176 L HN 0.429 nan 8.230 nan 0.000 0.485 177 Y N -2.024 118.203 120.300 -0.122 0.000 2.670 177 Y HA 0.614 5.164 4.550 -0.000 0.000 0.334 177 Y C -0.510 175.455 175.900 0.108 0.000 1.185 177 Y CA -1.546 56.561 58.100 0.010 0.000 1.053 177 Y CB 0.676 39.111 38.460 -0.042 0.000 1.298 177 Y HN -0.082 nan 8.280 nan 0.000 0.459 178 T N -0.172 114.612 114.554 0.382 0.000 2.942 178 T HA 0.880 5.230 4.350 -0.000 0.000 0.289 178 T C -1.036 173.930 174.700 0.444 0.000 1.044 178 T CA -0.614 61.648 62.100 0.270 0.000 1.023 178 T CB 2.001 70.941 68.868 0.121 0.000 1.123 178 T HN 1.234 nan 8.240 nan 0.000 0.512 179 F N -1.908 118.150 119.950 0.181 0.000 2.770 179 F HA 0.704 5.230 4.527 -0.000 0.000 0.313 179 F C -0.562 175.302 175.800 0.107 0.000 1.154 179 F CA -0.995 57.079 58.000 0.124 0.000 0.923 179 F CB 0.876 39.940 39.000 0.106 0.000 1.301 179 F HN 0.914 nan 8.300 nan 0.000 0.449 180 T N -2.651 112.041 114.554 0.231 0.000 2.938 180 T HA 0.522 4.872 4.350 -0.000 0.000 0.285 180 T C 0.445 175.265 174.700 0.200 0.000 1.028 180 T CA -0.021 62.161 62.100 0.138 0.000 1.005 180 T CB 1.388 70.318 68.868 0.103 0.000 1.157 180 T HN 1.105 nan 8.240 nan 0.000 0.550 181 T N -2.390 112.224 114.554 0.099 0.000 3.206 181 T HA 0.236 4.586 4.350 -0.000 0.000 0.253 181 T C 0.331 175.061 174.700 0.050 0.000 1.042 181 T CA -0.445 61.695 62.100 0.066 0.000 0.931 181 T CB -0.439 68.433 68.868 0.008 0.000 1.029 181 T HN 0.769 nan 8.240 nan 0.000 0.564 182 E N 3.060 123.294 120.200 0.057 0.000 2.299 182 E HA 0.197 4.547 4.350 -0.000 0.000 0.272 182 E C -2.443 174.172 176.600 0.025 0.000 1.043 182 E CA -2.347 54.076 56.400 0.038 0.000 0.895 182 E CB 0.596 30.320 29.700 0.041 0.000 1.011 182 E HN 0.208 nan 8.360 nan 0.000 0.432 183 P HA 0.063 nan 4.420 nan 0.000 0.271 183 P C -1.052 176.250 177.300 0.004 0.000 1.216 183 P CA -0.021 63.078 63.100 -0.001 0.000 0.771 183 P CB 0.545 32.244 31.700 -0.002 0.000 0.864 184 R N 3.660 124.159 120.500 -0.002 0.000 2.460 184 R HA 0.490 4.830 4.340 -0.000 0.000 0.303 184 R C -2.219 174.086 176.300 0.007 0.000 0.968 184 R CA -2.203 53.903 56.100 0.009 0.000 0.889 184 R CB 0.202 30.511 30.300 0.016 0.000 1.123 184 R HN 0.408 nan 8.270 nan 0.000 0.455 185 P HA 0.219 nan 4.420 nan 0.000 0.276 185 P C 0.403 177.720 177.300 0.029 0.000 1.244 185 P CA -0.511 62.601 63.100 0.020 0.000 0.801 185 P CB 1.177 32.890 31.700 0.021 0.000 1.006 186 R N 0.911 121.434 120.500 0.038 0.000 2.117 186 R HA -0.182 4.158 4.340 -0.000 0.000 0.243 186 R C 1.944 178.272 176.300 0.048 0.000 1.143 186 R CA 1.348 57.482 56.100 0.056 0.000 0.968 186 R CB -0.540 29.813 30.300 0.088 0.000 0.863 186 R HN 0.377 nan 8.270 nan 0.000 0.444 187 I N 1.441 122.032 120.570 0.034 0.000 2.315 187 I HA -0.215 3.955 4.170 -0.000 0.000 0.248 187 I C 1.049 177.178 176.117 0.020 0.000 1.117 187 I CA 1.706 63.018 61.300 0.020 0.000 1.404 187 I CB -0.232 37.774 38.000 0.009 0.000 1.071 187 I HN 0.136 nan 8.210 nan 0.000 0.419 188 D N 0.106 120.522 120.400 0.027 0.000 2.144 188 D HA -0.131 4.509 4.640 -0.000 0.000 0.200 188 D C 2.297 178.626 176.300 0.048 0.000 0.978 188 D CA 1.287 55.307 54.000 0.034 0.000 0.833 188 D CB -0.234 40.587 40.800 0.035 0.000 0.961 188 D HN 0.349 nan 8.370 nan 0.000 0.470 189 L N 0.542 121.803 121.223 0.063 0.000 2.056 189 L HA -0.107 4.233 4.340 -0.000 0.000 0.207 189 L C 2.245 179.060 176.870 -0.093 0.000 1.078 189 L CA 1.048 55.944 54.840 0.094 0.000 0.749 189 L CB -0.373 41.787 42.059 0.169 0.000 0.901 189 L HN 0.007 nan 8.230 nan 0.000 0.433 190 E N -0.200 119.979 120.200 -0.035 0.000 2.153 190 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 190 E C 2.284 178.889 176.600 0.008 0.000 0.988 190 E CA 1.142 57.521 56.400 -0.035 0.000 0.811 190 E CB -0.027 29.680 29.700 0.012 0.000 0.746 190 E HN 0.269 nan 8.360 nan 0.000 0.466 191 V N 0.656 120.582 119.914 0.021 0.000 2.295 191 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 191 V C 2.318 178.484 176.094 0.120 0.000 1.049 191 V CA 2.054 64.402 62.300 0.080 0.000 1.024 191 V CB -0.910 30.941 31.823 0.047 0.000 0.648 191 V HN 0.414 nan 8.190 nan 0.000 0.447 192 G N -1.287 107.527 108.800 0.023 0.000 2.404 192 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.215 192 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.215 192 G C 1.930 176.794 174.900 -0.060 0.000 1.174 192 G CA 1.181 46.312 45.100 0.052 0.000 0.780 192 G HN 0.487 nan 8.290 nan 0.000 0.537 193 S N -0.803 114.575 115.700 -0.535 0.000 2.382 193 S HA -0.128 4.342 4.470 -0.000 0.000 0.228 193 S C 1.896 176.536 174.600 0.068 0.000 1.027 193 S CA 1.378 59.289 58.200 -0.482 0.000 0.991 193 S CB -0.469 62.338 63.200 -0.655 0.000 0.823 193 S HN 0.579 nan 8.310 nan 0.000 0.469 194 W N 0.809 122.095 121.300 -0.025 0.000 2.321 194 W HA -0.261 4.399 4.660 -0.000 0.000 0.306 194 W C 1.957 178.568 176.519 0.154 0.000 1.217 194 W CA 1.690 59.075 57.345 0.067 0.000 1.257 194 W CB -0.799 28.694 29.460 0.055 0.000 1.145 194 W HN 0.523 nan 8.180 nan 0.000 0.509 195 Y N 0.930 121.304 120.300 0.122 0.000 2.163 195 Y HA -0.227 4.323 4.550 -0.000 0.000 0.288 195 Y C 2.508 178.459 175.900 0.086 0.000 1.136 195 Y CA 2.758 60.913 58.100 0.093 0.000 1.147 195 Y CB -0.843 37.699 38.460 0.138 0.000 0.987 195 Y HN -0.254 nan 8.280 nan 0.000 0.509 196 V N 0.028 120.110 119.914 0.280 0.000 2.490 196 V HA -0.261 3.859 4.120 -0.000 0.000 0.250 196 V C 2.302 178.546 176.094 0.250 0.000 1.061 196 V CA 2.135 64.611 62.300 0.293 0.000 1.064 196 V CB -0.910 31.119 31.823 0.345 0.000 0.670 196 V HN 0.643 nan 8.190 nan 0.000 0.461 197 S N -0.846 114.944 115.700 0.151 0.000 2.556 197 S HA -0.018 4.452 4.470 -0.000 0.000 0.216 197 S C 1.473 175.957 174.600 -0.194 0.000 0.970 197 S CA 0.696 58.925 58.200 0.048 0.000 0.912 197 S CB 0.168 63.375 63.200 0.012 0.000 0.790 197 S HN 0.715 nan 8.310 nan 0.000 0.504 198 T N -3.107 111.247 114.554 -0.333 0.000 2.993 198 T HA 0.236 4.586 4.350 -0.000 0.000 0.260 198 T C 0.316 174.839 174.700 -0.295 0.000 0.939 198 T CA -0.349 61.493 62.100 -0.429 0.000 0.886 198 T CB -0.525 67.847 68.868 -0.826 0.000 1.209 198 T HN 0.471 nan 8.240 nan 0.000 0.518 199 H N 3.316 122.159 119.070 -0.379 0.000 2.803 199 H HA 0.212 4.768 4.556 -0.000 0.000 0.330 199 H C -1.960 173.232 175.328 -0.226 0.000 1.057 199 H CA -1.279 54.550 56.048 -0.367 0.000 1.458 199 H CB 1.785 31.103 29.762 -0.739 0.000 1.470 199 H HN 0.005 nan 8.280 nan 0.000 0.560 200 P HA -0.045 nan 4.420 nan 0.000 0.225 200 P C 1.115 178.370 177.300 -0.075 0.000 1.148 200 P CA 1.236 64.195 63.100 -0.236 0.000 0.779 200 P CB 0.152 31.686 31.700 -0.277 0.000 0.780 201 G N -1.113 107.749 108.800 0.103 0.000 3.042 201 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.212 201 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.212 201 G C 0.389 175.364 174.900 0.125 0.000 1.166 201 G CA 0.038 45.236 45.100 0.163 0.000 0.767 201 G HN 0.298 nan 8.290 nan 0.000 0.546 202 S N -0.319 115.444 115.700 0.105 0.000 2.531 202 S HA 0.054 4.524 4.470 -0.000 0.000 0.279 202 S C 1.466 176.096 174.600 0.052 0.000 1.305 202 S CA -0.402 57.846 58.200 0.081 0.000 1.058 202 S CB 0.325 63.584 63.200 0.098 0.000 0.899 202 S HN 0.457 nan 8.310 nan 0.000 0.493 203 H N 3.812 122.794 119.070 -0.147 0.000 2.400 203 H HA -0.175 4.381 4.556 -0.000 0.000 0.295 203 H C 0.734 175.851 175.328 -0.353 0.000 1.118 203 H CA 2.352 58.196 56.048 -0.340 0.000 1.256 203 H CB -0.040 29.360 29.762 -0.603 0.000 1.365 203 H HN 0.831 nan 8.280 nan 0.000 0.502 204 F N -0.874 119.154 119.950 0.130 0.000 2.797 204 F HA -0.001 4.526 4.527 -0.000 0.000 0.302 204 F C 2.127 177.947 175.800 0.034 0.000 1.130 204 F CA -0.156 57.910 58.000 0.109 0.000 1.387 204 F CB 0.515 39.685 39.000 0.283 0.000 1.107 204 F HN -0.021 nan 8.300 nan 0.000 0.577 205 V N -0.995 118.983 119.914 0.107 0.000 3.085 205 V HA -0.109 4.011 4.120 -0.000 0.000 0.245 205 V C 2.215 178.297 176.094 -0.021 0.000 1.114 205 V CA 1.792 64.108 62.300 0.027 0.000 1.108 205 V CB -0.178 31.640 31.823 -0.008 0.000 0.798 205 V HN 0.417 nan 8.190 nan 0.000 0.471 206 T N -2.412 112.114 114.554 -0.047 0.000 3.081 206 T HA 0.408 4.758 4.350 -0.000 0.000 0.255 206 T C 0.755 175.405 174.700 -0.085 0.000 1.113 206 T CA 0.736 62.800 62.100 -0.061 0.000 1.082 206 T CB 0.434 69.269 68.868 -0.054 0.000 0.939 206 T HN 0.522 nan 8.240 nan 0.000 0.506 207 G N 0.509 109.237 108.800 -0.119 0.000 2.663 207 G HA2 0.570 4.530 3.960 -0.000 0.000 0.299 207 G HA3 0.570 4.530 3.960 -0.000 0.000 0.299 207 G C -2.185 172.667 174.900 -0.080 0.000 1.372 207 G CA -1.003 44.026 45.100 -0.119 0.000 0.781 207 G HN 0.339 nan 8.290 nan 0.000 0.491 208 L N 0.475 121.667 121.223 -0.051 0.000 2.296 208 L HA 0.809 5.149 4.340 -0.000 0.000 0.286 208 L C -0.345 176.541 176.870 0.026 0.000 1.023 208 L CA -0.093 54.748 54.840 0.002 0.000 0.812 208 L CB 1.834 43.895 42.059 0.004 0.000 1.223 208 L HN 0.468 nan 8.230 nan 0.000 0.421 209 T N 4.519 119.146 114.554 0.122 0.000 2.881 209 T HA 0.725 5.075 4.350 -0.000 0.000 0.290 209 T C -1.094 173.738 174.700 0.220 0.000 1.000 209 T CA -0.429 61.791 62.100 0.200 0.000 0.978 209 T CB 1.603 70.710 68.868 0.398 0.000 0.997 209 T HN 0.359 nan 8.240 nan 0.000 0.443 210 V N 1.762 121.710 119.914 0.057 0.000 2.841 210 V HA 0.980 5.100 4.120 -0.000 0.000 0.310 210 V C -0.466 175.538 176.094 -0.150 0.000 1.090 210 V CA -0.818 61.383 62.300 -0.164 0.000 0.930 210 V CB 1.795 33.200 31.823 -0.697 0.000 1.014 210 V HN 1.148 nan 8.190 nan 0.000 0.425 211 A N 2.913 125.738 122.820 0.009 0.000 2.606 211 A HA 0.983 5.303 4.320 -0.000 0.000 0.293 211 A C -1.647 176.137 177.584 0.334 0.000 1.082 211 A CA -0.690 51.475 52.037 0.213 0.000 0.685 211 A CB 2.289 21.351 19.000 0.102 0.000 1.284 211 A HN 1.342 nan 8.150 nan 0.000 0.408 212 V N 0.351 120.520 119.914 0.425 0.000 3.167 212 V HA 0.631 4.751 4.120 -0.000 0.000 0.293 212 V C -1.698 174.592 176.094 0.326 0.000 1.379 212 V CA -0.362 62.136 62.300 0.329 0.000 1.019 212 V CB 2.364 34.383 31.823 0.327 0.000 1.115 212 V HN 1.179 nan 8.190 nan 0.000 0.442 213 V N 4.334 124.381 119.914 0.223 0.000 2.482 213 V HA 0.636 4.755 4.120 -0.000 0.000 0.295 213 V C 0.231 176.447 176.094 0.203 0.000 1.026 213 V CA -0.033 62.380 62.300 0.188 0.000 0.856 213 V CB 1.808 33.641 31.823 0.017 0.000 1.001 213 V HN 1.075 nan 8.190 nan 0.000 0.424 214 T N -0.567 114.155 114.554 0.279 0.000 2.910 214 T HA 0.342 4.692 4.350 -0.000 0.000 0.279 214 T C 0.786 175.673 174.700 0.311 0.000 0.989 214 T CA -0.458 61.791 62.100 0.249 0.000 0.968 214 T CB 1.327 70.336 68.868 0.236 0.000 1.135 214 T HN 0.418 nan 8.240 nan 0.000 0.562 215 D N 0.984 121.506 120.400 0.202 0.000 2.157 215 D HA -0.154 4.486 4.640 -0.000 0.000 0.191 215 D C 1.780 178.079 176.300 -0.001 0.000 1.004 215 D CA 2.000 56.056 54.000 0.093 0.000 0.854 215 D CB -0.157 40.667 40.800 0.039 0.000 0.936 215 D HN 0.854 nan 8.370 nan 0.000 0.446 216 D N -0.755 119.692 120.400 0.079 0.000 2.366 216 D HA 0.159 4.799 4.640 -0.000 0.000 0.205 216 D C 0.185 176.535 176.300 0.083 0.000 1.022 216 D CA 0.184 54.206 54.000 0.036 0.000 0.868 216 D CB 0.383 41.199 40.800 0.028 0.000 0.953 216 D HN 0.115 nan 8.370 nan 0.000 0.514 217 A N 0.193 123.114 122.820 0.168 0.000 2.520 217 A HA 0.667 4.987 4.320 -0.000 0.000 0.298 217 A C -1.007 176.618 177.584 0.068 0.000 1.051 217 A CA -0.937 51.112 52.037 0.020 0.000 0.690 217 A CB 1.464 20.320 19.000 -0.240 0.000 1.281 217 A HN 0.021 nan 8.150 nan 0.000 0.402 218 R N 0.979 121.470 120.500 -0.016 0.000 2.338 218 R HA 0.530 4.870 4.340 -0.000 0.000 0.317 218 R C -1.737 174.539 176.300 -0.041 0.000 0.968 218 R CA -0.248 55.862 56.100 0.016 0.000 0.849 218 R CB 1.225 31.503 30.300 -0.036 0.000 1.128 218 R HN 0.660 nan 8.270 nan 0.000 0.448 219 Y N 1.387 121.758 120.300 0.119 0.000 2.331 219 Y HA 0.304 4.854 4.550 -0.000 0.000 0.338 219 Y C 0.035 176.085 175.900 0.249 0.000 0.992 219 Y CA -0.868 57.344 58.100 0.186 0.000 1.121 219 Y CB 1.652 40.227 38.460 0.193 0.000 1.184 219 Y HN 0.510 nan 8.280 nan 0.000 0.469 220 N N 3.116 122.026 118.700 0.351 0.000 2.519 220 N HA 0.391 5.131 4.740 -0.000 0.000 0.286 220 N C -2.260 173.414 175.510 0.272 0.000 1.079 220 N CA -0.513 52.686 53.050 0.248 0.000 0.878 220 N CB 1.064 39.613 38.487 0.103 0.000 1.375 220 N HN 0.570 nan 8.380 nan 0.000 0.514 221 L N 2.901 124.276 121.223 0.253 0.000 2.287 221 L HA 0.681 5.021 4.340 -0.000 0.000 0.287 221 L C -0.795 176.152 176.870 0.128 0.000 1.022 221 L CA -0.525 54.453 54.840 0.230 0.000 0.814 221 L CB 0.830 43.037 42.059 0.247 0.000 1.217 221 L HN 0.520 nan 8.230 nan 0.000 0.420 222 R N 4.085 124.659 120.500 0.124 0.000 2.451 222 R HA 0.719 5.059 4.340 -0.000 0.000 0.307 222 R C 0.515 176.861 176.300 0.076 0.000 0.965 222 R CA 0.345 56.488 56.100 0.071 0.000 0.865 222 R CB 1.065 31.395 30.300 0.050 0.000 1.174 222 R HN 0.943 nan 8.270 nan 0.000 0.455 223 G N 4.846 113.680 108.800 0.057 0.000 2.660 223 G HA2 -0.470 3.490 3.960 -0.000 0.000 0.321 223 G HA3 -0.470 3.490 3.960 -0.000 0.000 0.321 223 G C 0.559 175.541 174.900 0.137 0.000 1.246 223 G CA 0.766 45.906 45.100 0.067 0.000 1.000 223 G HN 0.753 nan 8.290 nan 0.000 0.550 224 R N 0.828 121.415 120.500 0.145 0.000 2.297 224 R HA 0.200 4.540 4.340 -0.000 0.000 0.197 224 R C 0.318 176.754 176.300 0.227 0.000 0.943 224 R CA 0.672 56.915 56.100 0.237 0.000 1.038 224 R CB -0.102 30.302 30.300 0.173 0.000 0.957 224 R HN 0.364 nan 8.270 nan 0.000 0.484 225 N N 1.986 120.776 118.700 0.149 0.000 2.462 225 N HA 0.104 4.844 4.740 -0.000 0.000 0.242 225 N C -1.330 174.274 175.510 0.156 0.000 1.010 225 N CA -0.411 52.700 53.050 0.102 0.000 0.939 225 N CB 1.792 40.330 38.487 0.086 0.000 1.127 225 N HN 0.060 nan 8.380 nan 0.000 0.509 226 L N 2.510 123.797 121.223 0.107 0.000 2.276 226 L HA 0.568 4.908 4.340 -0.000 0.000 0.286 226 L C -0.380 176.561 176.870 0.117 0.000 1.061 226 L CA -0.617 54.331 54.840 0.180 0.000 0.807 226 L CB 0.761 42.931 42.059 0.184 0.000 1.177 226 L HN 0.536 nan 8.230 nan 0.000 0.429 227 A N 5.124 128.023 122.820 0.133 0.000 2.356 227 A HA 0.787 5.107 4.320 -0.000 0.000 0.310 227 A C -1.406 176.208 177.584 0.050 0.000 1.075 227 A CA -0.556 51.470 52.037 -0.018 0.000 0.746 227 A CB 1.530 20.586 19.000 0.093 0.000 1.221 227 A HN 0.491 nan 8.150 nan 0.000 0.443 228 V N 3.674 123.537 119.914 -0.085 0.000 2.444 228 V HA 0.348 4.468 4.120 -0.000 0.000 0.294 228 V C -0.516 175.541 176.094 -0.061 0.000 1.022 228 V CA -0.488 61.727 62.300 -0.141 0.000 0.850 228 V CB 1.226 32.849 31.823 -0.333 0.000 0.992 228 V HN 0.921 nan 8.190 nan 0.000 0.426 229 H N 5.058 123.999 119.070 -0.216 0.000 2.556 229 H HA 0.583 5.139 4.556 -0.000 0.000 0.310 229 H C -0.165 175.093 175.328 -0.117 0.000 1.057 229 H CA -0.543 55.427 56.048 -0.130 0.000 1.264 229 H CB 1.682 31.410 29.762 -0.056 0.000 1.404 229 H HN 0.507 nan 8.280 nan 0.000 0.462 230 R N 0.845 121.327 120.500 -0.030 0.000 2.939 230 R HA 0.222 4.562 4.340 -0.000 0.000 0.254 230 R C -0.255 176.033 176.300 -0.020 0.000 1.123 230 R CA -0.904 55.173 56.100 -0.038 0.000 1.020 230 R CB 1.784 32.039 30.300 -0.075 0.000 1.206 230 R HN 0.620 nan 8.270 nan 0.000 0.491 231 S N -0.116 115.572 115.700 -0.020 0.000 2.465 231 S HA 0.300 4.770 4.470 -0.000 0.000 0.280 231 S C 0.908 175.491 174.600 -0.028 0.000 1.232 231 S CA 0.514 58.701 58.200 -0.021 0.000 1.066 231 S CB 0.635 63.820 63.200 -0.025 0.000 0.929 231 S HN 0.909 nan 8.310 nan 0.000 0.494 232 G N 1.979 110.762 108.800 -0.029 0.000 2.176 232 G HA2 0.212 4.172 3.960 -0.000 0.000 0.253 232 G HA3 0.212 4.172 3.960 -0.000 0.000 0.253 232 G C 0.141 175.015 174.900 -0.042 0.000 0.979 232 G CA -0.236 44.845 45.100 -0.031 0.000 0.641 232 G HN 2.063 nan 8.290 nan 0.000 0.530 233 A N -1.559 121.226 122.820 -0.059 0.000 2.590 233 A HA 0.778 5.098 4.320 -0.000 0.000 0.296 233 A C -0.437 177.068 177.584 -0.131 0.000 1.050 233 A CA 0.551 52.540 52.037 -0.079 0.000 0.697 233 A CB 0.806 19.767 19.000 -0.065 0.000 1.277 233 A HN 0.973 nan 8.150 nan 0.000 0.411 234 T N 1.829 116.278 114.554 -0.175 0.000 2.859 234 T HA 0.600 4.950 4.350 -0.000 0.000 0.281 234 T C -0.560 173.998 174.700 -0.236 0.000 1.005 234 T CA -0.281 61.637 62.100 -0.302 0.000 1.025 234 T CB 1.151 69.778 68.868 -0.402 0.000 0.977 234 T HN 0.595 nan 8.240 nan 0.000 0.458 235 E N 1.940 121.967 120.200 -0.288 0.000 2.199 235 E HA 0.393 4.743 4.350 -0.000 0.000 0.269 235 E C -0.851 175.541 176.600 -0.345 0.000 0.899 235 E CA -0.956 55.319 56.400 -0.208 0.000 0.772 235 E CB 1.533 31.157 29.700 -0.127 0.000 1.155 235 E HN 0.561 nan 8.360 nan 0.000 0.408 236 H N 2.088 121.121 119.070 -0.063 0.000 2.589 236 H HA 0.480 5.036 4.556 -0.000 0.000 0.351 236 H C -0.619 174.644 175.328 -0.108 0.000 1.074 236 H CA -0.568 55.441 56.048 -0.065 0.000 1.203 236 H CB 1.563 31.289 29.762 -0.060 0.000 1.558 236 H HN 0.381 nan 8.280 nan 0.000 0.522 237 I N 2.720 123.251 120.570 -0.065 0.000 2.447 237 I HA 0.245 4.415 4.170 -0.000 0.000 0.287 237 I C 0.124 176.024 176.117 -0.362 0.000 1.023 237 I CA -0.587 60.553 61.300 -0.267 0.000 1.083 237 I CB 2.469 40.183 38.000 -0.477 0.000 1.245 237 I HN 0.261 nan 8.210 nan 0.000 0.434 238 R N 6.957 127.301 120.500 -0.259 0.000 2.215 238 R HA 0.444 4.784 4.340 -0.000 0.000 0.337 238 R C -1.141 175.052 176.300 -0.178 0.000 1.010 238 R CA -0.436 55.558 56.100 -0.176 0.000 0.871 238 R CB 0.557 30.818 30.300 -0.065 0.000 1.134 238 R HN 0.383 nan 8.270 nan 0.000 0.477 239 F N 2.397 122.383 119.950 0.061 0.000 2.450 239 F HA 0.003 4.530 4.527 -0.000 0.000 0.339 239 F C 1.563 177.386 175.800 0.037 0.000 1.146 239 F CA -0.106 57.924 58.000 0.051 0.000 1.267 239 F CB 0.824 39.860 39.000 0.060 0.000 1.178 239 F HN 0.539 nan 8.300 nan 0.000 0.585 240 D N -0.089 120.461 120.400 0.250 0.000 2.240 240 D HA -0.006 4.634 4.640 -0.000 0.000 0.206 240 D C 0.412 176.776 176.300 0.106 0.000 0.963 240 D CA 0.888 54.968 54.000 0.133 0.000 0.863 240 D CB 0.350 41.209 40.800 0.099 0.000 0.973 240 D HN 0.437 nan 8.370 nan 0.000 0.501 241 S N -1.405 114.361 115.700 0.109 0.000 2.651 241 S HA 0.624 5.094 4.470 -0.000 0.000 0.279 241 S C 0.758 175.378 174.600 0.033 0.000 1.148 241 S CA -0.295 57.939 58.200 0.058 0.000 0.837 241 S CB 1.962 65.183 63.200 0.034 0.000 1.138 241 S HN -0.056 nan 8.310 nan 0.000 0.478 242 A N 0.849 123.677 122.820 0.013 0.000 1.972 242 A HA 0.236 4.556 4.320 -0.000 0.000 0.219 242 A C 2.221 179.780 177.584 -0.042 0.000 1.169 242 A CA 1.886 53.917 52.037 -0.010 0.000 0.635 242 A CB -1.511 17.485 19.000 -0.007 0.000 0.810 242 A HN 1.455 nan 8.150 nan 0.000 0.446 243 A N -0.679 122.120 122.820 -0.035 0.000 1.930 243 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 243 A C 2.097 179.623 177.584 -0.097 0.000 1.175 243 A CA 1.604 53.611 52.037 -0.049 0.000 0.627 243 A CB -0.466 18.518 19.000 -0.026 0.000 0.815 243 A HN 0.644 nan 8.150 nan 0.000 0.443 244 Q N -0.601 119.126 119.800 -0.122 0.000 2.172 244 Q HA -0.046 4.293 4.340 -0.000 0.000 0.200 244 Q C 2.050 177.720 176.000 -0.551 0.000 0.964 244 Q CA 1.266 56.912 55.803 -0.263 0.000 0.855 244 Q CB -0.226 28.416 28.738 -0.160 0.000 0.918 244 Q HN 0.478 nan 8.270 nan 0.000 0.444 245 V N 0.670 120.341 119.914 -0.406 0.000 2.343 245 V HA -0.249 3.871 4.120 -0.000 0.000 0.247 245 V C 2.025 177.999 176.094 -0.200 0.000 1.051 245 V CA 1.345 63.436 62.300 -0.348 0.000 1.036 245 V CB -0.362 31.407 31.823 -0.090 0.000 0.654 245 V HN 0.277 nan 8.190 nan 0.000 0.451 246 L N 0.359 121.502 121.223 -0.133 0.000 2.046 246 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 246 L C 2.205 179.031 176.870 -0.073 0.000 1.077 246 L CA 2.351 57.145 54.840 -0.076 0.000 0.747 246 L CB -0.877 41.148 42.059 -0.057 0.000 0.896 246 L HN 0.500 nan 8.230 nan 0.000 0.432 247 D N -0.941 119.392 120.400 -0.112 0.000 2.117 247 D HA -0.196 4.444 4.640 -0.000 0.000 0.197 247 D C 2.189 178.443 176.300 -0.076 0.000 0.987 247 D CA 1.250 55.196 54.000 -0.089 0.000 0.829 247 D CB 0.087 40.825 40.800 -0.104 0.000 0.961 247 D HN 0.275 nan 8.370 nan 0.000 0.460 248 A N 0.326 123.061 122.820 -0.141 0.000 1.883 248 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 248 A C 2.427 180.126 177.584 0.193 0.000 1.186 248 A CA 1.475 53.501 52.037 -0.018 0.000 0.624 248 A CB -0.959 17.990 19.000 -0.085 0.000 0.822 248 A HN 0.419 nan 8.150 nan 0.000 0.444 249 I N -0.640 120.027 120.570 0.163 0.000 2.163 249 I HA -0.243 3.927 4.170 -0.000 0.000 0.243 249 I C 2.348 178.553 176.117 0.146 0.000 1.085 249 I CA 1.393 62.806 61.300 0.188 0.000 1.347 249 I CB -0.264 37.758 38.000 0.038 0.000 1.044 249 I HN 0.183 nan 8.210 nan 0.000 0.408 250 V N 0.696 120.648 119.914 0.063 0.000 2.346 250 V HA -0.203 3.917 4.120 -0.000 0.000 0.244 250 V C 1.698 177.809 176.094 0.028 0.000 1.037 250 V CA 2.226 64.546 62.300 0.033 0.000 1.029 250 V CB -0.655 31.169 31.823 0.002 0.000 0.663 250 V HN 0.443 nan 8.190 nan 0.000 0.454 251 N N -0.921 117.787 118.700 0.012 0.000 2.439 251 N HA 0.062 4.802 4.740 -0.000 0.000 0.176 251 N C 1.981 177.459 175.510 -0.054 0.000 1.029 251 N CA 0.208 53.248 53.050 -0.017 0.000 0.886 251 N CB 0.076 38.550 38.487 -0.022 0.000 1.057 251 N HN 0.279 nan 8.380 nan 0.000 0.437 252 R N -0.003 120.444 120.500 -0.088 0.000 2.062 252 R HA 0.079 4.419 4.340 -0.000 0.000 0.226 252 R C 0.915 177.002 176.300 -0.354 0.000 1.125 252 R CA 1.096 57.030 56.100 -0.277 0.000 0.966 252 R CB -0.195 29.833 30.300 -0.453 0.000 0.861 252 R HN 0.223 nan 8.270 nan 0.000 0.433 253 F N -0.456 119.453 119.950 -0.069 0.000 2.776 253 F HA 0.264 4.791 4.527 -0.000 0.000 0.300 253 F C 1.368 177.139 175.800 -0.048 0.000 1.116 253 F CA 0.423 58.385 58.000 -0.064 0.000 1.375 253 F CB 0.601 39.591 39.000 -0.017 0.000 1.109 253 F HN 0.208 nan 8.300 nan 0.000 0.585 254 G N 1.773 110.637 108.800 0.107 0.000 2.176 254 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.252 254 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.252 254 G C 0.088 175.014 174.900 0.044 0.000 1.024 254 G CA -0.184 44.944 45.100 0.047 0.000 0.755 254 G HN 0.337 nan 8.290 nan 0.000 0.507 255 I N 0.840 121.445 120.570 0.058 0.000 2.352 255 I HA 0.189 4.359 4.170 -0.000 0.000 0.290 255 I C 0.226 176.344 176.117 0.002 0.000 1.036 255 I CA -0.657 60.654 61.300 0.019 0.000 1.336 255 I CB 1.058 39.063 38.000 0.008 0.000 1.407 255 I HN 0.024 nan 8.210 nan 0.000 0.497 256 D N 7.368 127.762 120.400 -0.011 0.000 2.338 256 D HA 0.102 4.742 4.640 -0.000 0.000 0.255 256 D C 0.586 176.873 176.300 -0.022 0.000 1.237 256 D CA 0.093 54.084 54.000 -0.015 0.000 0.883 256 D CB 1.005 41.794 40.800 -0.017 0.000 1.087 256 D HN 0.448 nan 8.370 nan 0.000 0.485 257 L N 3.333 124.544 121.223 -0.020 0.000 2.627 257 L HA 0.171 4.511 4.340 -0.000 0.000 0.232 257 L C 2.148 179.004 176.870 -0.024 0.000 1.150 257 L CA -0.066 54.758 54.840 -0.025 0.000 0.917 257 L CB 0.112 42.157 42.059 -0.023 0.000 1.104 257 L HN 0.466 nan 8.230 nan 0.000 0.445 258 G N 0.618 109.406 108.800 -0.021 0.000 2.421 258 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.217 258 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.217 258 G C 1.157 176.045 174.900 -0.020 0.000 1.143 258 G CA 0.698 45.787 45.100 -0.018 0.000 0.784 258 G HN 0.565 nan 8.290 nan 0.000 0.541 259 D N 0.332 120.718 120.400 -0.023 0.000 2.363 259 D HA -0.002 4.638 4.640 -0.000 0.000 0.226 259 D C 1.714 177.998 176.300 -0.027 0.000 1.020 259 D CA 0.069 54.054 54.000 -0.024 0.000 0.892 259 D CB -0.229 40.555 40.800 -0.027 0.000 0.900 259 D HN 0.380 nan 8.370 nan 0.000 0.531 260 L N -0.095 121.111 121.223 -0.028 0.000 2.808 260 L HA 0.381 4.721 4.340 -0.000 0.000 0.246 260 L C 0.832 177.687 176.870 -0.024 0.000 1.153 260 L CA -0.478 54.345 54.840 -0.030 0.000 0.956 260 L CB 0.256 42.294 42.059 -0.035 0.000 1.270 260 L HN -0.039 nan 8.230 nan 0.000 0.528 261 A N 0.103 122.911 122.820 -0.020 0.000 2.520 261 A HA 0.443 4.763 4.320 -0.000 0.000 0.245 261 A C 1.343 178.917 177.584 -0.016 0.000 1.072 261 A CA 0.932 52.959 52.037 -0.017 0.000 0.761 261 A CB 0.015 19.006 19.000 -0.015 0.000 1.004 261 A HN 0.573 nan 8.150 nan 0.000 0.499 262 G N 2.119 110.910 108.800 -0.015 0.000 2.232 262 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.226 262 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.226 262 G C 0.360 175.251 174.900 -0.015 0.000 0.996 262 G CA 0.256 45.348 45.100 -0.013 0.000 0.626 262 G HN 0.897 nan 8.290 nan 0.000 0.509 263 R N 0.521 121.011 120.500 -0.018 0.000 2.540 263 R HA 0.487 4.827 4.340 -0.000 0.000 0.287 263 R C -1.223 175.065 176.300 -0.019 0.000 0.980 263 R CA -0.815 55.273 56.100 -0.019 0.000 0.966 263 R CB 1.135 31.421 30.300 -0.023 0.000 1.106 263 R HN 0.056 nan 8.270 nan 0.000 0.480 264 D N 2.666 123.055 120.400 -0.018 0.000 2.483 264 D HA 0.061 4.700 4.640 -0.000 0.000 0.220 264 D C 0.894 177.182 176.300 -0.020 0.000 1.173 264 D CA -0.032 53.958 54.000 -0.017 0.000 0.964 264 D CB 0.994 41.785 40.800 -0.015 0.000 1.046 264 D HN 0.233 nan 8.370 nan 0.000 0.517 265 V N 3.327 123.228 119.914 -0.022 0.000 2.307 265 V HA -0.240 3.880 4.120 -0.000 0.000 0.245 265 V C 2.553 178.634 176.094 -0.023 0.000 1.045 265 V CA 1.482 63.767 62.300 -0.025 0.000 1.024 265 V CB -0.520 31.287 31.823 -0.027 0.000 0.651 265 V HN 0.528 nan 8.190 nan 0.000 0.449 266 Q N 0.114 119.901 119.800 -0.021 0.000 2.061 266 Q HA -0.243 4.097 4.340 -0.000 0.000 0.204 266 Q C 2.227 178.218 176.000 -0.015 0.000 0.984 266 Q CA 2.275 58.067 55.803 -0.019 0.000 0.846 266 Q CB -0.343 28.384 28.738 -0.018 0.000 0.902 266 Q HN 0.639 nan 8.270 nan 0.000 0.421 267 A N 0.340 123.152 122.820 -0.014 0.000 1.930 267 A HA -0.179 4.140 4.320 -0.000 0.000 0.217 267 A C 2.020 179.596 177.584 -0.013 0.000 1.175 267 A CA 1.555 53.584 52.037 -0.012 0.000 0.627 267 A CB -0.470 18.523 19.000 -0.011 0.000 0.815 267 A HN 0.290 nan 8.150 nan 0.000 0.443 268 R N -0.138 120.352 120.500 -0.016 0.000 2.073 268 R HA -0.016 4.324 4.340 -0.000 0.000 0.229 268 R C 1.756 178.046 176.300 -0.016 0.000 1.120 268 R CA 1.878 57.967 56.100 -0.018 0.000 0.967 268 R CB -1.079 29.207 30.300 -0.023 0.000 0.862 268 R HN 0.225 nan 8.270 nan 0.000 0.436 269 V N 1.151 121.056 119.914 -0.015 0.000 2.407 269 V HA -0.209 3.911 4.120 -0.000 0.000 0.248 269 V C 2.337 178.430 176.094 -0.003 0.000 1.055 269 V CA 1.856 64.150 62.300 -0.010 0.000 1.049 269 V CB -0.995 30.820 31.823 -0.013 0.000 0.662 269 V HN 0.522 nan 8.190 nan 0.000 0.455 270 A N -0.185 122.633 122.820 -0.003 0.000 1.978 270 A HA -0.269 4.050 4.320 -0.000 0.000 0.220 270 A C 2.105 179.690 177.584 0.002 0.000 1.170 270 A CA 1.966 54.004 52.037 0.002 0.000 0.636 270 A CB -0.450 18.550 19.000 0.000 0.000 0.810 270 A HN 0.671 nan 8.150 nan 0.000 0.448 271 E N -0.600 119.597 120.200 -0.005 0.000 2.427 271 E HA -0.009 4.341 4.350 -0.000 0.000 0.196 271 E C 1.030 177.625 176.600 -0.008 0.000 1.028 271 E CA 1.016 57.411 56.400 -0.007 0.000 0.864 271 E CB 0.019 29.712 29.700 -0.012 0.000 0.813 271 E HN 0.654 nan 8.360 nan 0.000 0.514 272 V N -2.375 117.535 119.914 -0.006 0.000 3.078 272 V HA 0.200 4.319 4.120 -0.000 0.000 0.344 272 V C 1.273 177.367 176.094 0.001 0.000 1.409 272 V CA -0.178 62.115 62.300 -0.011 0.000 1.146 272 V CB -0.469 31.341 31.823 -0.022 0.000 1.126 272 V HN 0.105 nan 8.190 nan 0.000 0.513 273 L N -0.114 121.118 121.223 0.014 0.000 2.127 273 L HA -0.030 4.310 4.340 -0.000 0.000 0.211 273 L C 1.643 178.530 176.870 0.028 0.000 1.089 273 L CA 1.816 56.677 54.840 0.034 0.000 0.757 273 L CB -0.271 41.815 42.059 0.044 0.000 0.899 273 L HN 0.421 nan 8.230 nan 0.000 0.434 274 D N -0.897 119.511 120.400 0.013 0.000 2.462 274 D HA 0.091 4.731 4.640 -0.000 0.000 0.221 274 D C 0.752 177.049 176.300 -0.005 0.000 1.173 274 D CA 0.277 54.282 54.000 0.007 0.000 0.831 274 D CB 0.552 41.356 40.800 0.006 0.000 1.001 274 D HN 0.342 nan 8.370 nan 0.000 0.499 275 T N 0.000 114.545 114.554 -0.015 0.000 3.816 275 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 275 T CA 0.000 62.082 62.100 -0.030 0.000 1.349 275 T CB 0.000 68.847 68.868 -0.035 0.000 0.612 275 T HN 0.000 nan 8.240 nan 0.000 0.658