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 2gih_1_B DATA FIRST_RESID 2 DATA SEQUENCE SFIKPIYQDI NSILIGQKVK RXXXXXXSGH AAGEPFEKLV YKFLKENLSD DATA SEQUENCE LTFKQYEYLN DLFMKNPAII GHEARYKLFN SPTLLFLLSR GKAATENWSI DATA SEQUENCE ENLFEEKQND TADILLVKDQ FYELLDVKTR NISKSAFAPN IISAYKLAQT DATA SEQUENCE CAKMIDNKEF DLFDINYLEV DWELNGEDLV CVSTSFAELF KSEPSELYIN DATA SEQUENCE WAAAMQIQFH VRDLDQGFNG TREEWAKSYL KHFVTQAEQR AISMIDKFVK DATA SEQUENCE PFKKYIL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.547 174.600 -0.088 0.000 1.055 2 S CA 0.000 58.123 58.200 -0.128 0.000 1.107 2 S CB 0.000 63.252 63.200 0.087 0.000 0.593 3 F N 3.253 123.268 119.950 0.108 0.000 2.710 3 F HA 0.382 4.916 4.527 0.012 0.000 0.298 3 F C 1.644 177.460 175.800 0.026 0.000 1.137 3 F CA 0.009 58.043 58.000 0.057 0.000 1.444 3 F CB -0.349 38.694 39.000 0.070 0.000 1.111 3 F HN 0.513 nan 8.300 nan 0.000 0.580 4 I N -0.734 119.916 120.570 0.133 0.000 2.867 4 I HA -0.081 4.096 4.170 0.012 0.000 0.265 4 I C 2.375 178.366 176.117 -0.211 0.000 1.162 4 I CA 0.374 61.676 61.300 0.003 0.000 1.471 4 I CB -0.319 37.672 38.000 -0.016 0.000 1.123 4 I HN -0.049 nan 8.210 nan 0.000 0.440 5 K N 1.842 122.054 120.400 -0.313 0.000 2.020 5 K HA -0.184 4.143 4.320 0.012 0.000 0.212 5 K C -0.410 176.140 176.600 -0.083 0.000 1.050 5 K CA 1.978 58.064 56.287 -0.335 0.000 0.929 5 K CB -0.960 31.467 32.500 -0.121 0.000 0.714 5 K HN 0.198 nan 8.250 nan 0.000 0.443 6 P HA -0.202 nan 4.420 nan 0.000 0.210 6 P C 1.534 178.864 177.300 0.050 0.000 1.185 6 P CA 1.549 64.670 63.100 0.035 0.000 0.924 6 P CB -0.512 31.220 31.700 0.053 0.000 0.786 7 I N -3.795 116.822 120.570 0.079 0.000 3.334 7 I HA -0.016 4.161 4.170 0.012 0.000 0.282 7 I C 0.875 177.038 176.117 0.077 0.000 1.313 7 I CA -0.231 61.140 61.300 0.117 0.000 1.396 7 I CB -2.401 35.739 38.000 0.233 0.000 1.054 7 I HN -0.172 nan 8.210 nan 0.000 0.495 8 Y N 3.429 123.680 120.300 -0.081 0.000 2.597 8 Y HA 0.331 4.888 4.550 0.012 0.000 0.336 8 Y C 1.269 177.116 175.900 -0.088 0.000 1.216 8 Y CA 2.086 60.102 58.100 -0.139 0.000 1.463 8 Y CB 0.607 38.913 38.460 -0.257 0.000 1.303 8 Y HN 0.451 nan 8.280 nan 0.000 0.576 9 Q N 1.168 120.356 119.800 -1.020 0.000 7.728 9 Q HA -0.250 4.097 4.340 0.012 0.000 0.360 9 Q C 1.136 176.894 176.000 -0.404 0.000 1.084 9 Q CA 2.168 57.571 55.803 -0.667 0.000 0.538 9 Q CB -2.852 nan 28.738 nan 0.000 0.188 9 Q HN 1.042 nan 8.270 nan 0.000 0.891 10 D N 0.100 120.324 120.400 -0.293 0.000 2.183 10 D HA 0.447 5.094 4.640 0.012 0.000 0.205 10 D C 1.875 177.906 176.300 -0.449 0.000 0.962 10 D CA 1.751 55.631 54.000 -0.200 0.000 0.849 10 D CB -0.066 40.742 40.800 0.014 0.000 0.978 10 D HN 1.192 nan 8.370 nan 0.000 0.488 11 I N -0.286 119.888 120.570 -0.660 0.000 2.617 11 I HA -0.067 4.110 4.170 0.012 0.000 0.256 11 I C 2.099 177.911 176.117 -0.508 0.000 1.167 11 I CA 1.294 61.999 61.300 -0.992 0.000 1.469 11 I CB 0.114 37.661 38.000 -0.756 0.000 1.098 11 I HN 0.166 nan 8.210 nan 0.000 0.436 12 N N 0.774 119.179 118.700 -0.492 0.000 2.080 12 N HA -0.239 4.508 4.740 0.012 0.000 0.189 12 N C 1.990 177.357 175.510 -0.238 0.000 1.036 12 N CA 2.269 55.099 53.050 -0.367 0.000 0.846 12 N CB -0.208 37.922 38.487 -0.594 0.000 1.015 12 N HN 0.434 nan 8.380 nan 0.000 0.423 13 S N -0.631 114.919 115.700 -0.250 0.000 2.423 13 S HA -0.089 4.388 4.470 0.012 0.000 0.231 13 S C 1.924 176.451 174.600 -0.121 0.000 1.014 13 S CA 0.649 58.757 58.200 -0.153 0.000 0.965 13 S CB -0.399 62.722 63.200 -0.131 0.000 0.785 13 S HN 0.353 nan 8.310 nan 0.000 0.495 14 I N 0.334 120.795 120.570 -0.182 0.000 2.876 14 I HA 0.205 4.382 4.170 0.012 0.000 0.264 14 I C 1.670 177.748 176.117 -0.065 0.000 1.204 14 I CA 0.459 61.687 61.300 -0.119 0.000 1.485 14 I CB -0.273 37.622 38.000 -0.176 0.000 1.103 14 I HN 0.192 nan 8.210 nan 0.000 0.446 15 L N 0.071 121.240 121.223 -0.089 0.000 2.127 15 L HA 0.129 4.476 4.340 0.012 0.000 0.203 15 L C 0.976 177.868 176.870 0.037 0.000 1.080 15 L CA 0.864 55.705 54.840 0.001 0.000 0.768 15 L CB -0.489 41.561 42.059 -0.014 0.000 0.924 15 L HN -0.037 nan 8.230 nan 0.000 0.444 16 I N 0.174 120.743 120.570 -0.001 0.000 2.662 16 I HA 0.199 4.375 4.170 0.012 0.000 0.285 16 I C 1.374 177.519 176.117 0.046 0.000 1.161 16 I CA 0.887 62.200 61.300 0.021 0.000 1.415 16 I CB -0.268 37.730 38.000 -0.003 0.000 1.385 16 I HN 0.448 nan 8.210 nan 0.000 0.552 17 G N 4.006 112.856 108.800 0.083 0.000 2.307 17 G HA2 -0.172 3.795 3.960 0.012 0.000 0.210 17 G HA3 -0.172 3.795 3.960 0.012 0.000 0.210 17 G C 0.317 175.284 174.900 0.112 0.000 1.005 17 G CA -0.654 44.496 45.100 0.083 0.000 0.634 17 G HN 0.502 nan 8.290 nan 0.000 0.496 18 Q N 0.826 120.716 119.800 0.151 0.000 2.540 18 Q HA 0.450 4.797 4.340 0.012 0.000 0.256 18 Q C 0.036 176.146 176.000 0.182 0.000 1.084 18 Q CA 0.676 56.580 55.803 0.168 0.000 0.956 18 Q CB 0.417 29.298 28.738 0.238 0.000 1.303 18 Q HN 0.590 nan 8.270 nan 0.000 0.509 19 K N 0.568 120.999 120.400 0.052 0.000 2.565 19 K HA 0.397 4.724 4.320 0.012 0.000 0.249 19 K C -0.895 175.583 176.600 -0.202 0.000 0.958 19 K CA -0.540 55.730 56.287 -0.028 0.000 0.806 19 K CB 1.863 34.364 32.500 0.002 0.000 1.194 19 K HN 0.454 nan 8.250 nan 0.000 0.434 20 V N -1.139 118.529 119.914 -0.410 0.000 2.547 20 V HA 0.782 4.909 4.120 0.012 0.000 0.299 20 V C 0.081 175.988 176.094 -0.312 0.000 1.040 20 V CA -0.954 61.064 62.300 -0.470 0.000 0.913 20 V CB 1.066 32.388 31.823 -0.835 0.000 0.992 20 V HN 0.736 nan 8.190 nan 0.000 0.449 21 K N 3.473 123.740 120.400 -0.222 0.000 2.154 21 K HA 0.712 5.039 4.320 0.012 0.000 0.264 21 K C 0.196 176.701 176.600 -0.158 0.000 1.008 21 K CA -0.050 56.146 56.287 -0.152 0.000 0.937 21 K CB 0.640 33.078 32.500 -0.103 0.000 1.002 21 K HN 1.156 nan 8.250 nan 0.000 0.469 30 G N 1.088 109.948 108.800 0.101 0.000 2.394 30 G HA2 -0.035 3.932 3.960 0.012 0.000 0.214 30 G HA3 -0.035 3.932 3.960 0.012 0.000 0.214 30 G C 1.044 175.982 174.900 0.062 0.000 1.176 30 G CA 1.183 46.326 45.100 0.071 0.000 0.786 30 G HN 0.773 nan 8.290 nan 0.000 0.533 31 H N -0.710 118.390 119.070 0.051 0.000 2.555 31 H HA 0.599 5.162 4.556 0.012 0.000 0.269 31 H C 1.899 177.264 175.328 0.061 0.000 0.988 31 H CA 1.102 57.173 56.048 0.038 0.000 1.178 31 H CB -0.516 29.255 29.762 0.014 0.000 1.373 31 H HN 1.353 nan 8.280 nan 0.000 0.588 32 A N -1.192 121.692 122.820 0.106 0.000 2.416 32 A HA 0.249 4.576 4.320 0.012 0.000 0.293 32 A C 0.777 178.458 177.584 0.162 0.000 1.452 32 A CA 0.957 53.092 52.037 0.164 0.000 0.738 32 A CB -2.112 16.954 19.000 0.111 0.000 1.123 32 A HN 2.364 nan 8.150 nan 0.000 0.389 33 A N -0.280 122.627 122.820 0.145 0.000 2.509 33 A HA 0.705 5.032 4.320 0.012 0.000 0.282 33 A C 0.653 178.213 177.584 -0.040 0.000 1.054 33 A CA 0.530 52.623 52.037 0.093 0.000 0.820 33 A CB 0.670 19.688 19.000 0.030 0.000 1.333 33 A HN 2.007 nan 8.150 nan 0.000 0.409 34 G N 0.425 109.254 108.800 0.049 0.000 3.605 34 G HA2 0.421 4.388 3.960 0.012 0.000 0.277 34 G HA3 0.421 4.388 3.960 0.012 0.000 0.277 34 G C 0.794 175.747 174.900 0.088 0.000 1.093 34 G CA 1.286 46.264 45.100 -0.203 0.000 0.821 34 G HN 1.067 nan 8.290 nan 0.000 0.532 35 E N 1.852 122.087 120.200 0.058 0.000 2.147 35 E HA -0.147 4.210 4.350 0.012 0.000 0.199 35 E C 0.233 176.858 176.600 0.042 0.000 1.005 35 E CA 1.632 58.077 56.400 0.075 0.000 0.810 35 E CB -1.848 27.875 29.700 0.038 0.000 0.736 35 E HN 0.434 nan 8.360 nan 0.000 0.460 36 P HA -0.047 nan 4.420 nan 0.000 0.223 36 P C 0.814 178.068 177.300 -0.077 0.000 1.144 36 P CA 0.631 63.664 63.100 -0.112 0.000 0.783 36 P CB -0.220 31.345 31.700 -0.226 0.000 0.771 37 F N -0.092 119.849 119.950 -0.014 0.000 2.216 37 F HA -0.169 4.365 4.527 0.011 0.000 0.300 37 F C 2.463 178.313 175.800 0.083 0.000 1.085 37 F CA 0.967 58.986 58.000 0.032 0.000 1.326 37 F CB -0.329 38.699 39.000 0.048 0.000 1.027 37 F HN -0.042 nan 8.300 nan 0.000 0.497 38 E N 1.036 121.394 120.200 0.262 0.000 2.058 38 E HA -0.216 4.141 4.350 0.012 0.000 0.194 38 E C 2.140 178.864 176.600 0.206 0.000 0.997 38 E CA 1.231 57.756 56.400 0.209 0.000 0.801 38 E CB -0.053 29.734 29.700 0.145 0.000 0.746 38 E HN 0.240 nan 8.360 nan 0.000 0.450 39 K N 0.515 121.010 120.400 0.158 0.000 2.044 39 K HA -0.188 4.139 4.320 0.012 0.000 0.210 39 K C 2.319 179.064 176.600 0.242 0.000 1.049 39 K CA 1.457 57.850 56.287 0.177 0.000 0.927 39 K CB -0.753 31.808 32.500 0.101 0.000 0.713 39 K HN 0.258 nan 8.250 nan 0.000 0.443 40 L N -1.469 119.872 121.223 0.195 0.000 2.395 40 L HA 0.035 4.382 4.340 0.012 0.000 0.218 40 L C 2.068 179.082 176.870 0.241 0.000 1.130 40 L CA 0.830 55.788 54.840 0.196 0.000 0.826 40 L CB -0.968 41.184 42.059 0.155 0.000 0.941 40 L HN -0.254 nan 8.230 nan 0.000 0.451 41 V N -0.632 119.445 119.914 0.272 0.000 2.358 41 V HA -0.268 3.859 4.120 0.012 0.000 0.246 41 V C 2.496 178.780 176.094 0.316 0.000 1.047 41 V CA 1.832 64.300 62.300 0.280 0.000 1.035 41 V CB -0.845 31.137 31.823 0.265 0.000 0.658 41 V HN 0.573 nan 8.190 nan 0.000 0.452 42 Y N 1.347 121.745 120.300 0.164 0.000 2.224 42 Y HA -0.217 4.340 4.550 0.012 0.000 0.289 42 Y C 2.531 178.493 175.900 0.104 0.000 1.146 42 Y CA 2.018 60.191 58.100 0.121 0.000 1.182 42 Y CB -0.247 38.270 38.460 0.096 0.000 0.983 42 Y HN 0.168 nan 8.280 nan 0.000 0.524 43 K N -0.687 119.768 120.400 0.091 0.000 2.063 43 K HA -0.236 4.091 4.320 0.012 0.000 0.208 43 K C 2.108 178.696 176.600 -0.019 0.000 1.048 43 K CA 1.770 58.049 56.287 -0.013 0.000 0.928 43 K CB -0.605 31.949 32.500 0.090 0.000 0.713 43 K HN 0.375 nan 8.250 nan 0.000 0.442 44 F N 1.461 121.386 119.950 -0.041 0.000 2.060 44 F HA -0.129 4.405 4.527 0.012 0.000 0.295 44 F C 1.723 177.477 175.800 -0.078 0.000 1.120 44 F CA 1.338 59.316 58.000 -0.037 0.000 1.205 44 F CB -0.390 38.618 39.000 0.013 0.000 0.986 44 F HN -0.062 nan 8.300 nan 0.000 0.470 45 L N 0.294 121.493 121.223 -0.040 0.000 2.129 45 L HA -0.250 4.097 4.340 0.012 0.000 0.212 45 L C 2.328 179.004 176.870 -0.324 0.000 1.087 45 L CA 1.713 56.452 54.840 -0.168 0.000 0.757 45 L CB -0.715 41.379 42.059 0.058 0.000 0.896 45 L HN 0.146 nan 8.230 nan 0.000 0.434 46 K N 0.245 120.389 120.400 -0.426 0.000 2.365 46 K HA -0.115 4.212 4.320 0.012 0.000 0.199 46 K C 1.695 178.083 176.600 -0.352 0.000 1.045 46 K CA 1.094 57.093 56.287 -0.479 0.000 0.962 46 K CB 0.150 32.203 32.500 -0.746 0.000 0.759 46 K HN 0.387 nan 8.250 nan 0.000 0.469 47 E N -0.883 119.105 120.200 -0.353 0.000 2.065 47 E HA 0.025 4.382 4.350 0.012 0.000 0.191 47 E C 1.416 177.818 176.600 -0.330 0.000 0.960 47 E CA 0.772 56.995 56.400 -0.295 0.000 0.824 47 E CB -0.034 29.516 29.700 -0.251 0.000 0.793 47 E HN 0.247 nan 8.360 nan 0.000 0.459 48 N N 0.343 118.742 118.700 -0.502 0.000 2.396 48 N HA -0.004 4.743 4.740 0.012 0.000 0.180 48 N C 0.152 175.472 175.510 -0.316 0.000 1.028 48 N CA 0.766 53.543 53.050 -0.456 0.000 0.893 48 N CB 0.318 38.359 38.487 -0.744 0.000 0.967 48 N HN 0.017 nan 8.380 nan 0.000 0.440 49 L N -0.369 120.667 121.223 -0.312 0.000 2.725 49 L HA 0.291 4.638 4.340 0.012 0.000 0.270 49 L C 1.055 177.773 176.870 -0.254 0.000 1.422 49 L CA -0.199 54.499 54.840 -0.236 0.000 0.770 49 L CB 0.892 42.841 42.059 -0.183 0.000 1.081 49 L HN -0.031 nan 8.230 nan 0.000 0.527 50 S N 1.542 117.098 115.700 -0.240 0.000 2.369 50 S HA -0.238 4.239 4.470 0.012 0.000 0.225 50 S C 1.477 175.910 174.600 -0.277 0.000 1.043 50 S CA 2.392 60.448 58.200 -0.239 0.000 1.074 50 S CB 0.008 63.101 63.200 -0.178 0.000 0.962 50 S HN 0.794 nan 8.310 nan 0.000 0.433 51 D N -0.059 120.202 120.400 -0.232 0.000 2.352 51 D HA 0.063 4.710 4.640 0.012 0.000 0.236 51 D C 0.892 177.021 176.300 -0.285 0.000 1.148 51 D CA 0.116 53.980 54.000 -0.226 0.000 0.844 51 D CB 0.160 40.892 40.800 -0.114 0.000 0.933 51 D HN 0.415 nan 8.370 nan 0.000 0.507 52 L N -0.557 120.435 121.223 -0.385 0.000 2.902 52 L HA 0.161 4.508 4.340 0.012 0.000 0.254 52 L C 0.709 177.339 176.870 -0.399 0.000 1.115 52 L CA 0.306 54.953 54.840 -0.322 0.000 0.947 52 L CB 0.367 42.250 42.059 -0.292 0.000 1.369 52 L HN -0.172 nan 8.230 nan 0.000 0.538 53 T N 1.492 115.753 114.554 -0.489 0.000 2.794 53 T HA 0.514 4.871 4.350 0.012 0.000 0.296 53 T C -0.918 173.490 174.700 -0.487 0.000 0.949 53 T CA 0.375 62.287 62.100 -0.313 0.000 1.101 53 T CB 0.133 68.889 68.868 -0.187 0.000 0.905 53 T HN -0.200 nan 8.240 nan 0.000 0.516 54 F N 2.070 122.116 119.950 0.159 0.000 2.581 54 F HA 0.403 4.936 4.527 0.012 0.000 0.311 54 F C 0.310 176.138 175.800 0.047 0.000 1.113 54 F CA -1.364 56.713 58.000 0.129 0.000 0.935 54 F CB 1.489 40.574 39.000 0.140 0.000 1.232 54 F HN 0.116 nan 8.300 nan 0.000 0.445 55 K N 2.009 122.449 120.400 0.066 0.000 2.237 55 K HA 0.092 4.419 4.320 0.012 0.000 0.270 55 K C 1.057 177.599 176.600 -0.097 0.000 1.015 55 K CA -0.053 56.119 56.287 -0.191 0.000 0.949 55 K CB 1.149 33.309 32.500 -0.567 0.000 0.976 55 K HN 0.859 nan 8.250 nan 0.000 0.472 56 Q N 2.013 121.808 119.800 -0.009 0.000 2.133 56 Q HA -0.269 4.078 4.340 0.012 0.000 0.208 56 Q C 1.744 177.777 176.000 0.056 0.000 0.991 56 Q CA 2.244 58.070 55.803 0.039 0.000 0.867 56 Q CB -0.158 28.589 28.738 0.016 0.000 0.911 56 Q HN 0.702 nan 8.270 nan 0.000 0.417 57 Y N -1.027 119.285 120.300 0.020 0.000 2.314 57 Y HA 0.000 4.557 4.550 0.012 0.000 0.293 57 Y C 1.837 177.794 175.900 0.096 0.000 1.129 57 Y CA 1.144 59.263 58.100 0.033 0.000 1.201 57 Y CB -0.569 37.929 38.460 0.062 0.000 0.999 57 Y HN 0.123 nan 8.280 nan 0.000 0.541 58 E N -0.114 119.763 120.200 -0.538 0.000 2.106 58 E HA -0.257 4.100 4.350 0.012 0.000 0.192 58 E C 1.925 178.473 176.600 -0.087 0.000 0.984 58 E CA 1.205 57.442 56.400 -0.273 0.000 0.806 58 E CB -0.427 29.118 29.700 -0.259 0.000 0.750 58 E HN 0.711 nan 8.360 nan 0.000 0.458 59 Y N 0.741 120.904 120.300 -0.227 0.000 2.242 59 Y HA -0.128 4.429 4.550 0.012 0.000 0.291 59 Y C 1.763 177.432 175.900 -0.384 0.000 1.137 59 Y CA 1.331 59.151 58.100 -0.467 0.000 1.181 59 Y CB 0.022 38.264 38.460 -0.364 0.000 0.989 59 Y HN 0.004 nan 8.280 nan 0.000 0.527 60 L N 0.235 121.209 121.223 -0.415 0.000 2.156 60 L HA -0.192 4.155 4.340 0.012 0.000 0.208 60 L C 2.104 178.556 176.870 -0.697 0.000 1.095 60 L CA 0.900 55.352 54.840 -0.648 0.000 0.770 60 L CB -0.649 41.149 42.059 -0.434 0.000 0.914 60 L HN 0.263 nan 8.230 nan 0.000 0.439 61 N N 0.034 118.573 118.700 -0.268 0.000 2.084 61 N HA -0.234 4.513 4.740 0.012 0.000 0.190 61 N C 1.586 176.991 175.510 -0.176 0.000 1.030 61 N CA 1.578 54.566 53.050 -0.103 0.000 0.849 61 N CB -0.417 38.173 38.487 0.172 0.000 1.012 61 N HN 0.377 nan 8.380 nan 0.000 0.423 62 D N 0.919 121.172 120.400 -0.246 0.000 2.084 62 D HA -0.140 4.507 4.640 0.012 0.000 0.194 62 D C 2.020 178.132 176.300 -0.313 0.000 0.990 62 D CA 0.601 54.459 54.000 -0.237 0.000 0.826 62 D CB 0.009 40.618 40.800 -0.317 0.000 0.971 62 D HN 0.063 nan 8.370 nan 0.000 0.453 63 L N 0.106 120.996 121.223 -0.554 0.000 2.187 63 L HA -0.136 4.211 4.340 0.012 0.000 0.213 63 L C 1.933 178.722 176.870 -0.134 0.000 1.100 63 L CA 1.399 55.971 54.840 -0.448 0.000 0.765 63 L CB -0.625 40.987 42.059 -0.745 0.000 0.904 63 L HN -0.027 nan 8.230 nan 0.000 0.437 64 F N -1.555 118.039 119.950 -0.595 0.000 2.473 64 F HA 0.084 4.618 4.527 0.012 0.000 0.294 64 F C 2.296 177.861 175.800 -0.392 0.000 1.103 64 F CA 0.618 58.178 58.000 -0.734 0.000 1.442 64 F CB -0.671 37.300 39.000 -1.714 0.000 1.097 64 F HN 0.059 nan 8.300 nan 0.000 0.547 65 M N 0.041 119.644 119.600 0.005 0.000 2.419 65 M HA -0.069 4.418 4.480 0.012 0.000 0.264 65 M C 2.032 178.372 176.300 0.065 0.000 1.082 65 M CA 1.199 56.597 55.300 0.163 0.000 1.119 65 M CB -0.170 32.533 32.600 0.172 0.000 1.398 65 M HN 0.046 nan 8.290 nan 0.000 0.453 66 K N 0.061 120.456 120.400 -0.008 0.000 2.437 66 K HA 0.154 4.481 4.320 0.012 0.000 0.198 66 K C -0.106 176.477 176.600 -0.028 0.000 1.024 66 K CA 0.426 56.703 56.287 -0.017 0.000 1.148 66 K CB -0.678 31.798 32.500 -0.039 0.000 0.860 66 K HN 0.476 nan 8.250 nan 0.000 0.515 67 N N 0.080 118.759 118.700 -0.036 0.000 2.651 67 N HA 0.120 4.867 4.740 0.012 0.000 0.277 67 N C -2.258 173.227 175.510 -0.041 0.000 1.787 67 N CA -0.985 52.031 53.050 -0.056 0.000 0.818 67 N CB 1.935 40.357 38.487 -0.108 0.000 1.316 67 N HN 0.074 nan 8.380 nan 0.000 0.503 68 P HA -0.186 nan 4.420 nan 0.000 0.216 68 P C 1.088 178.391 177.300 0.005 0.000 1.150 68 P CA 1.038 64.162 63.100 0.041 0.000 0.837 68 P CB 0.362 32.090 31.700 0.047 0.000 0.786 69 A N -0.393 122.418 122.820 -0.014 0.000 2.178 69 A HA -0.025 4.302 4.320 0.012 0.000 0.218 69 A C 1.498 179.057 177.584 -0.043 0.000 1.157 69 A CA 0.552 52.575 52.037 -0.023 0.000 0.689 69 A CB -1.112 17.874 19.000 -0.022 0.000 0.787 69 A HN 0.218 nan 8.150 nan 0.000 0.465 70 I N 2.335 122.865 120.570 -0.066 0.000 2.312 70 I HA 0.299 4.476 4.170 0.012 0.000 0.290 70 I C -0.100 175.935 176.117 -0.137 0.000 1.008 70 I CA -0.451 60.784 61.300 -0.107 0.000 1.226 70 I CB 1.014 38.930 38.000 -0.139 0.000 1.371 70 I HN 0.304 nan 8.210 nan 0.000 0.468 71 I N 3.059 123.559 120.570 -0.117 0.000 3.322 71 I HA 0.947 5.124 4.170 0.012 0.000 0.313 71 I C 0.052 176.090 176.117 -0.132 0.000 1.129 71 I CA -0.881 60.353 61.300 -0.109 0.000 0.963 71 I CB 1.271 39.243 38.000 -0.046 0.000 1.273 71 I HN 0.687 nan 8.210 nan 0.000 0.473 72 G N 1.794 110.532 108.800 -0.104 0.000 2.722 72 G HA2 -0.190 3.777 3.960 0.012 0.000 0.686 72 G HA3 -0.190 3.777 3.960 0.012 0.000 0.686 72 G C 0.154 174.938 174.900 -0.193 0.000 1.282 72 G CA 0.552 45.576 45.100 -0.126 0.000 0.817 72 G HN 1.680 nan 8.290 nan 0.000 0.605 73 H N -0.945 118.023 119.070 -0.169 0.000 2.423 73 H HA 0.238 4.801 4.556 0.012 0.000 0.297 73 H C 2.412 177.490 175.328 -0.418 0.000 1.075 73 H CA 2.751 58.586 56.048 -0.355 0.000 1.342 73 H CB -0.299 29.296 29.762 -0.278 0.000 1.395 73 H HN 1.036 nan 8.280 nan 0.000 0.530 74 E N 1.571 121.304 120.200 -0.779 0.000 2.047 74 E HA 0.035 4.392 4.350 0.012 0.000 0.191 74 E C 2.480 179.013 176.600 -0.112 0.000 0.987 74 E CA 1.404 57.596 56.400 -0.347 0.000 0.799 74 E CB -1.073 28.404 29.700 -0.371 0.000 0.752 74 E HN 0.783 nan 8.360 nan 0.000 0.449 75 A N 0.562 123.284 122.820 -0.164 0.000 1.897 75 A HA -0.042 4.285 4.320 0.012 0.000 0.215 75 A C 2.380 179.906 177.584 -0.097 0.000 1.181 75 A CA 1.408 53.386 52.037 -0.099 0.000 0.620 75 A CB -0.222 18.706 19.000 -0.119 0.000 0.821 75 A HN 0.394 nan 8.150 nan 0.000 0.443 76 R N -1.728 118.649 120.500 -0.205 0.000 2.152 76 R HA -0.131 4.216 4.340 0.012 0.000 0.232 76 R C 1.766 178.117 176.300 0.085 0.000 1.117 76 R CA 1.427 57.340 56.100 -0.311 0.000 0.981 76 R CB -0.369 29.541 30.300 -0.650 0.000 0.870 76 R HN 0.611 nan 8.270 nan 0.000 0.451 77 Y N 1.048 121.442 120.300 0.156 0.000 2.263 77 Y HA -0.081 4.476 4.550 0.012 0.000 0.292 77 Y C 2.061 178.143 175.900 0.302 0.000 1.130 77 Y CA 0.676 58.959 58.100 0.304 0.000 1.179 77 Y CB -0.134 38.428 38.460 0.170 0.000 0.998 77 Y HN -0.170 nan 8.280 nan 0.000 0.532 78 K N 0.421 121.004 120.400 0.304 0.000 2.281 78 K HA -0.109 4.218 4.320 0.012 0.000 0.203 78 K C 1.949 178.653 176.600 0.174 0.000 1.046 78 K CA 0.708 57.109 56.287 0.190 0.000 0.938 78 K CB -0.655 31.901 32.500 0.094 0.000 0.737 78 K HN 0.395 nan 8.250 nan 0.000 0.458 79 L N -0.377 120.937 121.223 0.152 0.000 2.353 79 L HA -0.115 4.232 4.340 0.012 0.000 0.220 79 L C 1.838 178.714 176.870 0.010 0.000 1.133 79 L CA 0.812 55.665 54.840 0.022 0.000 0.798 79 L CB -0.453 41.538 42.059 -0.113 0.000 0.922 79 L HN 0.012 nan 8.230 nan 0.000 0.445 80 F N -0.513 119.499 119.950 0.104 0.000 2.456 80 F HA -0.003 4.531 4.527 0.012 0.000 0.298 80 F C 1.460 177.301 175.800 0.068 0.000 1.104 80 F CA 0.204 58.257 58.000 0.087 0.000 1.435 80 F CB -0.367 38.656 39.000 0.038 0.000 1.078 80 F HN 0.121 nan 8.300 nan 0.000 0.546 81 N N 0.445 119.284 118.700 0.231 0.000 2.681 81 N HA -0.231 4.516 4.740 0.012 0.000 0.250 81 N C -0.195 175.389 175.510 0.123 0.000 1.133 81 N CA 1.224 54.361 53.050 0.146 0.000 0.732 81 N CB -1.221 37.339 38.487 0.122 0.000 1.107 81 N HN 0.252 nan 8.380 nan 0.000 0.559 82 S N -1.330 114.445 115.700 0.125 0.000 2.653 82 S HA 0.482 4.959 4.470 0.012 0.000 0.268 82 S C -2.222 172.375 174.600 -0.005 0.000 1.153 82 S CA -1.020 57.213 58.200 0.054 0.000 1.036 82 S CB 1.856 65.088 63.200 0.054 0.000 1.103 82 S HN -0.234 nan 8.310 nan 0.000 0.466 83 P HA -0.059 nan 4.420 nan 0.000 0.218 83 P C 1.271 178.517 177.300 -0.090 0.000 1.148 83 P CA 1.308 64.362 63.100 -0.077 0.000 0.822 83 P CB 0.098 31.755 31.700 -0.072 0.000 0.784 84 T N -0.162 114.355 114.554 -0.062 0.000 2.770 84 T HA -0.067 4.290 4.350 0.012 0.000 0.263 84 T C 1.699 176.301 174.700 -0.164 0.000 1.039 84 T CA 0.653 62.730 62.100 -0.039 0.000 1.142 84 T CB -0.888 68.022 68.868 0.070 0.000 0.868 84 T HN 0.001 nan 8.240 nan 0.000 0.435 85 L N 1.111 122.204 121.223 -0.216 0.000 2.083 85 L HA -0.006 4.341 4.340 0.012 0.000 0.209 85 L C 2.372 179.003 176.870 -0.398 0.000 1.083 85 L CA 1.434 56.053 54.840 -0.369 0.000 0.752 85 L CB -0.955 40.928 42.059 -0.292 0.000 0.899 85 L HN 0.258 nan 8.230 nan 0.000 0.433 86 L N -0.342 120.641 121.223 -0.401 0.000 2.012 86 L HA -0.270 4.077 4.340 0.012 0.000 0.210 86 L C 2.432 178.956 176.870 -0.577 0.000 1.073 86 L CA 1.935 56.317 54.840 -0.763 0.000 0.748 86 L CB -1.075 40.676 42.059 -0.513 0.000 0.891 86 L HN 0.232 nan 8.230 nan 0.000 0.431 87 F N -0.306 119.361 119.950 -0.471 0.000 2.126 87 F HA -0.212 4.322 4.527 0.011 0.000 0.299 87 F C 2.036 177.614 175.800 -0.370 0.000 1.096 87 F CA 1.892 59.661 58.000 -0.385 0.000 1.255 87 F CB -0.434 38.388 39.000 -0.297 0.000 0.997 87 F HN 0.094 nan 8.300 nan 0.000 0.479 88 L N -0.597 120.270 121.223 -0.592 0.000 2.109 88 L HA -0.145 4.202 4.340 0.012 0.000 0.207 88 L C 2.060 178.620 176.870 -0.517 0.000 1.086 88 L CA 1.120 55.569 54.840 -0.652 0.000 0.760 88 L CB -0.492 41.212 42.059 -0.592 0.000 0.910 88 L HN 0.197 nan 8.230 nan 0.000 0.437 89 L N -1.582 119.373 121.223 -0.446 0.000 2.609 89 L HA 0.146 4.493 4.340 0.012 0.000 0.230 89 L C 1.401 178.118 176.870 -0.255 0.000 1.087 89 L CA -0.243 54.427 54.840 -0.282 0.000 0.874 89 L CB 0.088 42.088 42.059 -0.098 0.000 1.114 89 L HN 0.151 nan 8.230 nan 0.000 0.488 90 S N 0.604 116.040 115.700 -0.439 0.000 2.589 90 S HA 0.332 4.809 4.470 0.012 0.000 0.265 90 S C 0.277 174.754 174.600 -0.205 0.000 1.342 90 S CA -0.541 57.473 58.200 -0.310 0.000 1.005 90 S CB 1.059 63.963 63.200 -0.493 0.000 0.909 90 S HN 0.139 nan 8.310 nan 0.000 0.555 91 R N 0.189 120.639 120.500 -0.083 0.000 2.782 91 R HA 0.543 4.890 4.340 0.012 0.000 0.258 91 R C 0.990 177.367 176.300 0.130 0.000 1.055 91 R CA -0.434 55.617 56.100 -0.081 0.000 1.065 91 R CB 0.751 30.895 30.300 -0.259 0.000 1.172 91 R HN 0.884 nan 8.270 nan 0.000 0.510 92 G N 0.755 109.617 108.800 0.103 0.000 2.771 92 G HA2 -0.106 3.861 3.960 0.012 0.000 0.242 92 G HA3 -0.106 3.861 3.960 0.012 0.000 0.242 92 G C 0.575 175.607 174.900 0.220 0.000 1.233 92 G CA -0.172 45.017 45.100 0.147 0.000 0.858 92 G HN 0.509 nan 8.290 nan 0.000 0.591 93 K N 0.772 121.260 120.400 0.147 0.000 2.009 93 K HA -0.142 4.185 4.320 0.012 0.000 0.210 93 K C 2.952 179.555 176.600 0.007 0.000 1.049 93 K CA 1.586 57.861 56.287 -0.020 0.000 0.929 93 K CB -0.294 32.019 32.500 -0.313 0.000 0.714 93 K HN 0.447 nan 8.250 nan 0.000 0.440 94 A N 1.596 124.431 122.820 0.026 0.000 1.902 94 A HA -0.136 4.190 4.320 0.012 0.000 0.217 94 A C 2.414 180.084 177.584 0.143 0.000 1.181 94 A CA 1.931 54.007 52.037 0.065 0.000 0.623 94 A CB -0.806 18.223 19.000 0.049 0.000 0.818 94 A HN 0.365 nan 8.150 nan 0.000 0.443 95 A N -1.210 121.729 122.820 0.198 0.000 1.933 95 A HA -0.065 4.262 4.320 0.012 0.000 0.218 95 A C 2.256 180.137 177.584 0.495 0.000 1.175 95 A CA 2.237 54.474 52.037 0.334 0.000 0.628 95 A CB -1.010 18.202 19.000 0.353 0.000 0.814 95 A HN 0.436 nan 8.150 nan 0.000 0.444 96 T N -0.934 113.882 114.554 0.436 0.000 2.978 96 T HA -0.024 4.333 4.350 0.012 0.000 0.262 96 T C 1.843 176.722 174.700 0.298 0.000 1.063 96 T CA 1.396 63.798 62.100 0.503 0.000 1.140 96 T CB -0.050 68.984 68.868 0.275 0.000 0.886 96 T HN 0.623 nan 8.240 nan 0.000 0.470 97 E N 1.989 122.304 120.200 0.193 0.000 2.107 97 E HA -0.014 4.343 4.350 0.012 0.000 0.191 97 E C 1.673 178.352 176.600 0.131 0.000 0.982 97 E CA 1.235 57.720 56.400 0.142 0.000 0.809 97 E CB -0.251 29.527 29.700 0.130 0.000 0.756 97 E HN 0.557 nan 8.360 nan 0.000 0.459 98 N N -0.914 117.872 118.700 0.144 0.000 2.422 98 N HA 0.014 4.761 4.740 0.012 0.000 0.181 98 N C -0.419 175.126 175.510 0.060 0.000 1.080 98 N CA -0.354 52.747 53.050 0.084 0.000 0.893 98 N CB 0.015 38.542 38.487 0.066 0.000 0.973 98 N HN 0.169 nan 8.380 nan 0.000 0.456 99 W N 3.144 124.420 121.300 -0.040 0.000 2.231 99 W HA 0.001 4.668 4.660 0.011 0.000 0.341 99 W C 0.168 176.622 176.519 -0.108 0.000 1.298 99 W CA 0.296 57.536 57.345 -0.176 0.000 1.266 99 W CB 0.444 29.761 29.460 -0.238 0.000 1.172 99 W HN -0.131 nan 8.180 nan 0.000 0.568 100 S N 4.258 119.086 115.700 -1.453 0.000 2.547 100 S HA 0.334 4.811 4.470 0.012 0.000 0.270 100 S C 0.184 173.801 174.600 -1.638 0.000 1.150 100 S CA -0.876 56.521 58.200 -1.338 0.000 0.850 100 S CB 0.879 63.737 63.200 -0.569 0.000 1.118 100 S HN 0.596 nan 8.310 nan 0.000 0.461 101 I N 0.811 120.724 120.570 -1.095 0.000 2.800 101 I HA -0.095 4.082 4.170 0.012 0.000 0.266 101 I C 2.048 177.944 176.117 -0.368 0.000 1.249 101 I CA 1.053 62.021 61.300 -0.554 0.000 1.458 101 I CB -0.287 37.587 38.000 -0.210 0.000 1.093 101 I HN 0.670 nan 8.210 nan 0.000 0.466 102 E N 0.114 120.073 120.200 -0.402 0.000 2.340 102 E HA -0.030 4.327 4.350 0.012 0.000 0.198 102 E C 1.526 177.969 176.600 -0.261 0.000 0.961 102 E CA 0.180 56.429 56.400 -0.253 0.000 0.905 102 E CB 0.108 29.691 29.700 -0.194 0.000 0.884 102 E HN 0.384 nan 8.360 nan 0.000 0.491 103 N N 0.683 119.145 118.700 -0.396 0.000 2.176 103 N HA 0.007 4.754 4.740 0.012 0.000 0.187 103 N C 0.224 175.555 175.510 -0.297 0.000 1.043 103 N CA 0.458 53.312 53.050 -0.326 0.000 0.851 103 N CB 0.282 38.551 38.487 -0.362 0.000 1.018 103 N HN -0.009 nan 8.380 nan 0.000 0.436 104 L N -0.027 120.887 121.223 -0.516 0.000 0.722 104 L HA -0.252 4.095 4.340 0.012 0.000 0.359 104 L C -0.641 176.264 176.870 0.058 0.000 1.004 104 L CA -0.113 54.639 54.840 -0.148 0.000 1.220 104 L CB -0.658 41.417 42.059 0.027 0.000 0.106 104 L HN 0.125 nan 8.230 nan 0.000 0.138 105 F N 2.242 122.419 119.950 0.378 0.000 2.459 105 F HA 0.244 4.778 4.527 0.012 0.000 0.346 105 F C 1.225 177.095 175.800 0.117 0.000 1.128 105 F CA -0.015 58.120 58.000 0.225 0.000 1.268 105 F CB 0.666 39.784 39.000 0.198 0.000 1.161 105 F HN 0.480 nan 8.300 nan 0.000 0.583 106 E N 0.110 120.385 120.200 0.125 0.000 2.447 106 E HA 0.235 4.592 4.350 0.012 0.000 0.251 106 E C -1.187 175.049 176.600 -0.607 0.000 0.910 106 E CA -1.100 55.094 56.400 -0.343 0.000 0.841 106 E CB 1.065 30.651 29.700 -0.191 0.000 1.403 106 E HN 0.519 nan 8.360 nan 0.000 0.400 107 E N 0.409 120.118 120.200 -0.819 0.000 2.313 107 E HA 0.354 4.711 4.350 0.012 0.000 0.276 107 E C -1.028 175.465 176.600 -0.178 0.000 1.031 107 E CA -0.202 55.923 56.400 -0.459 0.000 0.857 107 E CB 0.684 30.181 29.700 -0.338 0.000 1.040 107 E HN 0.361 nan 8.360 nan 0.000 0.408 108 K N 3.179 123.528 120.400 -0.085 0.000 2.324 108 K HA 0.136 4.463 4.320 0.012 0.000 0.253 108 K C 0.425 176.996 176.600 -0.048 0.000 0.932 108 K CA -0.453 55.797 56.287 -0.063 0.000 0.799 108 K CB 1.412 33.875 32.500 -0.062 0.000 1.154 108 K HN 0.763 nan 8.250 nan 0.000 0.425 109 Q N 0.700 120.475 119.800 -0.043 0.000 2.181 109 Q HA -0.197 4.150 4.340 0.012 0.000 0.205 109 Q C 0.863 176.838 176.000 -0.041 0.000 0.980 109 Q CA 2.064 57.846 55.803 -0.035 0.000 0.862 109 Q CB 0.122 28.842 28.738 -0.030 0.000 0.905 109 Q HN 0.782 nan 8.270 nan 0.000 0.429 110 N N 0.907 119.575 118.700 -0.052 0.000 2.463 110 N HA -0.043 4.704 4.740 0.012 0.000 0.181 110 N C -0.440 175.015 175.510 -0.092 0.000 1.078 110 N CA 0.308 53.317 53.050 -0.068 0.000 0.902 110 N CB 0.102 38.547 38.487 -0.070 0.000 0.970 110 N HN 0.259 nan 8.380 nan 0.000 0.451 111 D N 0.974 121.323 120.400 -0.086 0.000 2.525 111 D HA -0.036 4.611 4.640 0.012 0.000 0.235 111 D C 1.173 177.405 176.300 -0.113 0.000 1.137 111 D CA 0.515 54.452 54.000 -0.105 0.000 0.868 111 D CB 1.255 42.017 40.800 -0.065 0.000 1.180 111 D HN 0.058 nan 8.370 nan 0.000 0.465 112 T N 1.362 115.817 114.554 -0.164 0.000 2.665 112 T HA -0.088 4.269 4.350 0.012 0.000 0.268 112 T C 0.793 175.418 174.700 -0.126 0.000 1.035 112 T CA 1.443 63.439 62.100 -0.174 0.000 1.151 112 T CB 0.169 68.881 68.868 -0.259 0.000 0.862 112 T HN 0.580 nan 8.240 nan 0.000 0.438 113 A N 0.323 123.073 122.820 -0.117 0.000 2.354 113 A HA 0.562 4.889 4.320 0.012 0.000 0.321 113 A C 0.394 177.956 177.584 -0.036 0.000 1.125 113 A CA -0.748 51.239 52.037 -0.084 0.000 0.799 113 A CB 1.110 20.047 19.000 -0.105 0.000 1.293 113 A HN 0.066 nan 8.150 nan 0.000 0.452 114 D N 0.119 120.513 120.400 -0.009 0.000 2.144 114 D HA 0.129 4.776 4.640 0.012 0.000 0.207 114 D C 0.225 176.538 176.300 0.021 0.000 0.970 114 D CA 1.597 55.608 54.000 0.017 0.000 0.853 114 D CB 0.114 40.941 40.800 0.045 0.000 1.007 114 D HN 0.528 nan 8.370 nan 0.000 0.469 115 I N 0.666 121.266 120.570 0.051 0.000 2.569 115 I HA 0.288 4.465 4.170 0.012 0.000 0.296 115 I C -1.025 175.149 176.117 0.095 0.000 1.028 115 I CA -1.002 60.359 61.300 0.102 0.000 1.082 115 I CB 2.788 40.895 38.000 0.179 0.000 1.264 115 I HN -0.197 nan 8.210 nan 0.000 0.429 116 L N 6.716 128.024 121.223 0.141 0.000 2.372 116 L HA 0.573 4.920 4.340 0.012 0.000 0.274 116 L C -1.562 175.448 176.870 0.234 0.000 0.988 116 L CA -0.361 54.560 54.840 0.135 0.000 0.833 116 L CB 1.393 43.483 42.059 0.053 0.000 1.236 116 L HN 0.389 nan 8.230 nan 0.000 0.410 117 L N 6.370 127.742 121.223 0.248 0.000 2.276 117 L HA 0.626 4.973 4.340 0.012 0.000 0.286 117 L C -0.496 176.602 176.870 0.380 0.000 1.024 117 L CA -0.233 54.795 54.840 0.315 0.000 0.826 117 L CB 1.628 43.958 42.059 0.452 0.000 1.211 117 L HN 0.330 nan 8.230 nan 0.000 0.422 118 V N 2.145 122.202 119.914 0.237 0.000 2.513 118 V HA 0.960 5.087 4.120 0.012 0.000 0.299 118 V C 0.121 176.178 176.094 -0.062 0.000 1.035 118 V CA -0.787 61.547 62.300 0.056 0.000 0.889 118 V CB 1.347 33.140 31.823 -0.050 0.000 0.988 118 V HN 0.671 nan 8.190 nan 0.000 0.440 119 K N 1.654 121.998 120.400 -0.093 0.000 2.610 119 K HA 0.545 4.872 4.320 0.012 0.000 0.274 119 K C -0.518 176.081 176.600 -0.001 0.000 1.049 119 K CA -0.447 55.730 56.287 -0.183 0.000 0.945 119 K CB 0.525 32.646 32.500 -0.632 0.000 1.313 119 K HN 0.740 nan 8.250 nan 0.000 0.463 120 D N 1.886 122.282 120.400 -0.007 0.000 2.778 120 D HA -0.093 4.554 4.640 0.012 0.000 0.246 120 D C 0.983 177.341 176.300 0.097 0.000 1.107 120 D CA 3.133 57.159 54.000 0.043 0.000 0.732 120 D CB -1.798 39.031 40.800 0.049 0.000 1.055 120 D HN 2.106 nan 8.370 nan 0.000 0.429 121 Q N -2.425 117.396 119.800 0.035 0.000 2.393 121 Q HA -0.271 4.076 4.340 0.012 0.000 0.235 121 Q C 0.005 176.086 176.000 0.134 0.000 0.823 121 Q CA 2.056 57.901 55.803 0.069 0.000 1.284 121 Q CB -2.522 26.303 28.738 0.146 0.000 1.669 121 Q HN 0.686 nan 8.270 nan 0.000 0.597 122 F N -0.239 119.659 119.950 -0.086 0.000 2.508 122 F HA 0.730 5.264 4.527 0.012 0.000 0.325 122 F C -0.159 175.615 175.800 -0.043 0.000 1.090 122 F CA -1.852 56.197 58.000 0.081 0.000 0.945 122 F CB 1.545 40.673 39.000 0.214 0.000 1.156 122 F HN 0.179 nan 8.300 nan 0.000 0.463 123 Y N 2.584 122.629 120.300 -0.425 0.000 2.485 123 Y HA 0.417 4.974 4.550 0.012 0.000 0.345 123 Y C -0.521 175.194 175.900 -0.308 0.000 0.998 123 Y CA -1.169 56.818 58.100 -0.188 0.000 1.059 123 Y CB 1.700 40.047 38.460 -0.187 0.000 1.234 123 Y HN 0.512 nan 8.280 nan 0.000 0.461 124 E N 2.897 123.159 120.200 0.103 0.000 2.331 124 E HA 0.351 4.708 4.350 0.012 0.000 0.243 124 E C -1.752 174.880 176.600 0.052 0.000 0.925 124 E CA -0.791 55.630 56.400 0.035 0.000 0.760 124 E CB 0.649 30.366 29.700 0.028 0.000 1.254 124 E HN 0.546 nan 8.360 nan 0.000 0.419 125 L N 4.985 126.201 121.223 -0.013 0.000 2.407 125 L HA 0.182 4.529 4.340 0.012 0.000 0.282 125 L C -0.286 176.504 176.870 -0.133 0.000 1.110 125 L CA 0.130 54.921 54.840 -0.081 0.000 0.863 125 L CB 0.290 42.258 42.059 -0.151 0.000 1.207 125 L HN 0.530 nan 8.230 nan 0.000 0.454 126 L N 4.231 125.414 121.223 -0.066 0.000 2.295 126 L HA 0.515 4.862 4.340 0.012 0.000 0.285 126 L C -0.460 176.355 176.870 -0.093 0.000 1.035 126 L CA 0.237 55.032 54.840 -0.074 0.000 0.806 126 L CB 1.252 43.356 42.059 0.075 0.000 1.214 126 L HN 0.510 nan 8.230 nan 0.000 0.426 127 D N 4.097 124.392 120.400 -0.175 0.000 2.593 127 D HA 0.291 4.938 4.640 0.012 0.000 0.251 127 D C -1.293 175.075 176.300 0.112 0.000 1.140 127 D CA -0.305 53.677 54.000 -0.029 0.000 0.855 127 D CB 2.219 43.016 40.800 -0.005 0.000 1.267 127 D HN 0.320 nan 8.370 nan 0.000 0.532 128 V N 4.616 124.609 119.914 0.132 0.000 2.465 128 V HA 0.292 4.419 4.120 0.012 0.000 0.279 128 V C 0.278 176.468 176.094 0.160 0.000 1.045 128 V CA -0.443 61.956 62.300 0.164 0.000 0.938 128 V CB 1.299 33.223 31.823 0.168 0.000 0.986 128 V HN 0.349 nan 8.190 nan 0.000 0.467 129 K N 3.008 123.504 120.400 0.160 0.000 2.207 129 K HA 0.638 4.965 4.320 0.012 0.000 0.255 129 K C -0.154 176.531 176.600 0.142 0.000 0.941 129 K CA -0.497 55.861 56.287 0.119 0.000 0.825 129 K CB 1.949 34.492 32.500 0.071 0.000 1.119 129 K HN 0.833 nan 8.250 nan 0.000 0.430 130 T N -0.657 114.001 114.554 0.173 0.000 2.812 130 T HA 0.543 4.900 4.350 0.012 0.000 0.282 130 T C -0.340 174.488 174.700 0.214 0.000 0.990 130 T CA -0.969 61.294 62.100 0.270 0.000 0.960 130 T CB 1.757 70.903 68.868 0.464 0.000 0.948 130 T HN 0.554 nan 8.240 nan 0.000 0.438 131 R N 2.939 123.455 120.500 0.027 0.000 2.534 131 R HA 0.367 4.714 4.340 0.012 0.000 0.301 131 R C -0.665 175.192 176.300 -0.740 0.000 0.961 131 R CA -0.582 55.405 56.100 -0.190 0.000 0.871 131 R CB 1.119 31.379 30.300 -0.066 0.000 1.170 131 R HN 0.889 nan 8.270 nan 0.000 0.446 132 N N 5.358 123.524 118.700 -0.891 0.000 2.555 132 N HA 0.035 4.782 4.740 0.012 0.000 0.244 132 N C 1.163 176.321 175.510 -0.587 0.000 1.114 132 N CA -0.355 51.899 53.050 -1.325 0.000 0.963 132 N CB 0.458 38.280 38.487 -1.109 0.000 1.276 132 N HN 0.615 nan 8.380 nan 0.000 0.510 133 I N 1.059 121.351 120.570 -0.464 0.000 3.010 133 I HA -0.097 4.080 4.170 0.012 0.000 0.271 133 I C 2.005 178.020 176.117 -0.170 0.000 1.293 133 I CA 0.687 61.842 61.300 -0.242 0.000 1.452 133 I CB -0.458 37.437 38.000 -0.174 0.000 1.082 133 I HN 0.344 nan 8.210 nan 0.000 0.484 134 S N 0.385 115.975 115.700 -0.182 0.000 2.387 134 S HA 0.024 4.501 4.470 0.012 0.000 0.226 134 S C 1.234 175.790 174.600 -0.074 0.000 1.026 134 S CA 0.568 58.711 58.200 -0.095 0.000 0.972 134 S CB -0.105 63.059 63.200 -0.061 0.000 0.814 134 S HN 0.539 nan 8.310 nan 0.000 0.477 135 K N 1.113 121.458 120.400 -0.092 0.000 2.117 135 K HA 0.317 4.644 4.320 0.012 0.000 0.240 135 K C 0.005 176.584 176.600 -0.035 0.000 1.031 135 K CA -0.299 55.963 56.287 -0.042 0.000 0.909 135 K CB 0.660 33.148 32.500 -0.020 0.000 1.097 135 K HN 0.089 nan 8.250 nan 0.000 0.492 136 S N 0.434 116.131 115.700 -0.005 0.000 2.548 136 S HA 0.254 4.731 4.470 0.012 0.000 0.277 136 S C -0.278 174.335 174.600 0.021 0.000 1.315 136 S CA -0.751 57.441 58.200 -0.014 0.000 1.050 136 S CB 0.357 63.542 63.200 -0.025 0.000 0.918 136 S HN 0.577 nan 8.310 nan 0.000 0.497 137 A N 4.279 127.085 122.820 -0.024 0.000 2.580 137 A HA 0.327 4.654 4.320 0.012 0.000 0.244 137 A C -0.502 177.207 177.584 0.208 0.000 1.045 137 A CA 0.459 52.505 52.037 0.015 0.000 0.761 137 A CB -0.597 18.308 19.000 -0.159 0.000 0.962 137 A HN 0.757 nan 8.150 nan 0.000 0.512 138 F N 2.398 122.508 119.950 0.266 0.000 2.831 138 F HA 0.509 5.043 4.527 0.011 0.000 0.346 138 F C 0.354 176.153 175.800 -0.002 0.000 1.224 138 F CA -0.893 57.184 58.000 0.128 0.000 1.048 138 F CB 1.013 40.045 39.000 0.053 0.000 1.339 138 F HN 0.838 nan 8.300 nan 0.000 0.514 139 A N 7.746 130.649 122.820 0.140 0.000 2.548 139 A HA 0.444 4.771 4.320 0.012 0.000 0.247 139 A C -2.336 175.104 177.584 -0.240 0.000 1.067 139 A CA -0.614 51.167 52.037 -0.427 0.000 0.757 139 A CB -0.710 18.160 19.000 -0.216 0.000 0.996 139 A HN 0.417 nan 8.150 nan 0.000 0.504 140 P HA 0.171 nan 4.420 nan 0.000 0.282 140 P C -0.736 176.388 177.300 -0.293 0.000 1.259 140 P CA -0.838 62.102 63.100 -0.267 0.000 0.826 140 P CB 0.719 32.290 31.700 -0.216 0.000 1.064 141 N N 1.357 119.920 118.700 -0.229 0.000 2.407 141 N HA -0.008 4.739 4.740 0.012 0.000 0.250 141 N C 1.039 176.362 175.510 -0.312 0.000 1.236 141 N CA 0.183 53.098 53.050 -0.224 0.000 0.879 141 N CB 0.149 38.546 38.487 -0.150 0.000 1.088 141 N HN 0.329 nan 8.380 nan 0.000 0.450 142 I N 0.810 121.140 120.570 -0.401 0.000 3.366 142 I HA 0.357 4.534 4.170 0.012 0.000 0.267 142 I C 0.823 176.789 176.117 -0.252 0.000 1.149 142 I CA 0.537 61.517 61.300 -0.534 0.000 1.436 142 I CB -0.187 37.160 38.000 -1.087 0.000 1.379 142 I HN 0.492 nan 8.210 nan 0.000 0.460 143 I N -0.937 119.521 120.570 -0.187 0.000 2.897 143 I HA 0.153 4.330 4.170 0.012 0.000 0.299 143 I C -0.462 175.614 176.117 -0.067 0.000 1.527 143 I CA -0.427 60.825 61.300 -0.081 0.000 0.979 143 I CB 2.170 40.158 38.000 -0.019 0.000 1.360 143 I HN -0.058 nan 8.210 nan 0.000 0.495 144 S N 4.147 119.823 115.700 -0.040 0.000 2.516 144 S HA 0.369 4.846 4.470 0.012 0.000 0.282 144 S C 1.113 175.725 174.600 0.019 0.000 1.286 144 S CA 0.402 58.601 58.200 -0.002 0.000 1.066 144 S CB 1.353 64.577 63.200 0.040 0.000 0.884 144 S HN 0.788 nan 8.310 nan 0.000 0.491 145 A N 5.059 127.900 122.820 0.035 0.000 2.015 145 A HA -0.008 4.319 4.320 0.012 0.000 0.219 145 A C 1.732 179.355 177.584 0.064 0.000 1.163 145 A CA 1.222 53.330 52.037 0.118 0.000 0.646 145 A CB -0.817 18.217 19.000 0.058 0.000 0.806 145 A HN 1.035 nan 8.150 nan 0.000 0.448 146 Y N 0.566 120.859 120.300 -0.012 0.000 2.337 146 Y HA -0.044 4.513 4.550 0.012 0.000 0.293 146 Y C 2.184 178.052 175.900 -0.055 0.000 1.123 146 Y CA 1.732 59.795 58.100 -0.062 0.000 1.201 146 Y CB -0.271 38.291 38.460 0.170 0.000 1.011 146 Y HN 0.333 nan 8.280 nan 0.000 0.545 147 K N 0.182 120.533 120.400 -0.081 0.000 2.057 147 K HA -0.154 4.173 4.320 0.012 0.000 0.206 147 K C 2.202 178.776 176.600 -0.044 0.000 1.050 147 K CA 1.435 57.676 56.287 -0.077 0.000 0.935 147 K CB -0.455 32.010 32.500 -0.059 0.000 0.715 147 K HN 0.453 nan 8.250 nan 0.000 0.439 148 L N 0.634 121.813 121.223 -0.073 0.000 2.083 148 L HA -0.168 4.179 4.340 0.012 0.000 0.209 148 L C 2.426 179.244 176.870 -0.086 0.000 1.083 148 L CA 1.423 56.202 54.840 -0.101 0.000 0.752 148 L CB -0.487 41.426 42.059 -0.244 0.000 0.899 148 L HN 0.363 nan 8.230 nan 0.000 0.433 149 A N -0.415 122.320 122.820 -0.141 0.000 1.851 149 A HA -0.304 4.023 4.320 0.012 0.000 0.216 149 A C 2.049 179.543 177.584 -0.150 0.000 1.195 149 A CA 1.910 53.831 52.037 -0.194 0.000 0.622 149 A CB -0.660 17.808 19.000 -0.887 0.000 0.831 149 A HN 0.568 nan 8.150 nan 0.000 0.444 150 Q N -0.987 118.639 119.800 -0.289 0.000 2.135 150 Q HA -0.141 4.206 4.340 0.012 0.000 0.204 150 Q C 2.173 178.016 176.000 -0.262 0.000 0.981 150 Q CA 1.925 57.514 55.803 -0.357 0.000 0.856 150 Q CB -0.459 27.897 28.738 -0.637 0.000 0.902 150 Q HN 0.701 nan 8.270 nan 0.000 0.425 151 T N 0.046 114.563 114.554 -0.060 0.000 2.788 151 T HA -0.159 4.198 4.350 0.012 0.000 0.268 151 T C 1.992 176.745 174.700 0.090 0.000 1.044 151 T CA 1.152 63.300 62.100 0.080 0.000 1.139 151 T CB -0.316 68.668 68.868 0.194 0.000 0.867 151 T HN 0.396 nan 8.240 nan 0.000 0.454 152 C N 1.521 120.884 119.300 0.105 0.000 2.440 152 C HA 0.194 4.661 4.460 0.012 0.000 0.278 152 C C 3.199 178.257 174.990 0.113 0.000 1.295 152 C CA 0.132 59.249 59.018 0.166 0.000 1.738 152 C CB -1.405 26.492 27.740 0.262 0.000 1.987 152 C HN 0.652 nan 8.230 nan 0.000 0.492 153 A N 1.117 123.963 122.820 0.043 0.000 1.858 153 A HA -0.207 4.120 4.320 0.012 0.000 0.216 153 A C 2.138 179.709 177.584 -0.021 0.000 1.190 153 A CA 1.636 53.681 52.037 0.014 0.000 0.617 153 A CB -0.496 18.481 19.000 -0.039 0.000 0.827 153 A HN 0.681 nan 8.150 nan 0.000 0.443 154 K N -0.939 119.411 120.400 -0.084 0.000 2.209 154 K HA -0.050 4.277 4.320 0.012 0.000 0.204 154 K C 2.039 178.596 176.600 -0.072 0.000 1.048 154 K CA 1.408 57.633 56.287 -0.102 0.000 0.940 154 K CB -0.259 32.142 32.500 -0.164 0.000 0.729 154 K HN 0.514 nan 8.250 nan 0.000 0.451 155 M N 0.393 119.976 119.600 -0.029 0.000 2.123 155 M HA -0.131 4.356 4.480 0.012 0.000 0.263 155 M C 2.039 178.220 176.300 -0.199 0.000 1.069 155 M CA 1.212 56.437 55.300 -0.126 0.000 1.133 155 M CB -0.149 32.448 32.600 -0.005 0.000 1.356 155 M HN 0.065 nan 8.290 nan 0.000 0.415 156 I N 0.777 121.404 120.570 0.096 0.000 2.099 156 I HA -0.318 3.859 4.170 0.012 0.000 0.239 156 I C 1.942 178.109 176.117 0.085 0.000 1.066 156 I CA 1.752 63.196 61.300 0.239 0.000 1.324 156 I CB -1.675 36.452 38.000 0.211 0.000 1.037 156 I HN 0.312 nan 8.210 nan 0.000 0.401 157 D N 1.019 121.432 120.400 0.022 0.000 2.133 157 D HA -0.207 4.440 4.640 0.012 0.000 0.195 157 D C 1.578 177.853 176.300 -0.041 0.000 0.997 157 D CA 1.540 55.538 54.000 -0.004 0.000 0.840 157 D CB -0.474 40.311 40.800 -0.024 0.000 0.947 157 D HN 0.430 nan 8.370 nan 0.000 0.452 158 N N 0.079 118.717 118.700 -0.103 0.000 2.280 158 N HA 0.010 4.757 4.740 0.012 0.000 0.192 158 N C -0.218 175.166 175.510 -0.209 0.000 1.109 158 N CA -0.052 52.924 53.050 -0.124 0.000 0.855 158 N CB 0.389 38.809 38.487 -0.111 0.000 0.974 158 N HN -0.086 nan 8.380 nan 0.000 0.482 159 K N 0.387 120.570 120.400 -0.362 0.000 3.129 159 K HA -0.185 4.142 4.320 0.012 0.000 0.273 159 K C -1.123 174.973 176.600 -0.840 0.000 1.123 159 K CA 0.607 56.542 56.287 -0.587 0.000 0.800 159 K CB -2.197 30.238 32.500 -0.108 0.000 1.238 159 K HN 0.565 nan 8.250 nan 0.000 0.492 160 E N 0.502 120.161 120.200 -0.900 0.000 2.026 160 E HA 0.181 4.538 4.350 0.012 0.000 0.253 160 E C 0.064 176.273 176.600 -0.652 0.000 1.056 160 E CA -0.227 55.852 56.400 -0.534 0.000 0.927 160 E CB -0.111 29.450 29.700 -0.232 0.000 1.172 160 E HN 0.114 nan 8.360 nan 0.000 0.445 161 F N 0.987 120.872 119.950 -0.109 0.000 2.654 161 F HA 0.162 4.696 4.527 0.011 0.000 0.303 161 F C 0.316 176.009 175.800 -0.178 0.000 1.099 161 F CA -0.605 57.280 58.000 -0.192 0.000 1.270 161 F CB 0.346 39.275 39.000 -0.118 0.000 1.024 161 F HN 0.237 nan 8.300 nan 0.000 0.548 162 D N -1.704 118.708 120.400 0.020 0.000 2.822 162 D HA 0.138 4.785 4.640 0.012 0.000 0.327 162 D C 0.974 177.428 176.300 0.257 0.000 1.577 162 D CA 0.052 54.131 54.000 0.132 0.000 0.785 162 D CB -0.413 40.472 40.800 0.141 0.000 1.199 162 D HN 0.069 nan 8.370 nan 0.000 0.443 163 L N -0.059 121.180 121.223 0.027 0.000 2.362 163 L HA 0.490 4.837 4.340 0.012 0.000 0.204 163 L C -0.505 176.185 176.870 -0.301 0.000 1.060 163 L CA 0.928 55.804 54.840 0.060 0.000 0.827 163 L CB 0.061 42.212 42.059 0.153 0.000 1.027 163 L HN 0.198 nan 8.230 nan 0.000 0.474 164 F N -2.716 116.989 119.950 -0.408 0.000 2.685 164 F HA 0.728 5.262 4.527 0.012 0.000 0.315 164 F C -1.354 174.328 175.800 -0.197 0.000 1.126 164 F CA -1.253 56.423 58.000 -0.540 0.000 0.950 164 F CB 0.639 39.469 39.000 -0.284 0.000 1.360 164 F HN -0.285 nan 8.300 nan 0.000 0.469 165 D N 0.908 121.358 120.400 0.085 0.000 2.552 165 D HA 0.568 5.215 4.640 0.012 0.000 0.239 165 D C -1.120 175.281 176.300 0.169 0.000 1.139 165 D CA -0.219 53.934 54.000 0.254 0.000 0.914 165 D CB 3.113 44.019 40.800 0.176 0.000 1.461 165 D HN 0.611 nan 8.370 nan 0.000 0.462 166 I N 2.116 122.626 120.570 -0.099 0.000 2.448 166 I HA 0.225 4.402 4.170 0.012 0.000 0.281 166 I C -0.454 175.376 176.117 -0.477 0.000 1.027 166 I CA -0.652 60.463 61.300 -0.307 0.000 1.111 166 I CB 0.915 38.704 38.000 -0.352 0.000 1.236 166 I HN 0.009 nan 8.210 nan 0.000 0.452 167 N N 5.096 123.501 118.700 -0.492 0.000 2.471 167 N HA 0.606 5.353 4.740 0.012 0.000 0.288 167 N C -1.264 173.737 175.510 -0.849 0.000 1.220 167 N CA -0.544 52.192 53.050 -0.524 0.000 0.893 167 N CB 1.730 40.091 38.487 -0.210 0.000 1.256 167 N HN 0.264 nan 8.380 nan 0.000 0.534 168 Y N -0.416 119.665 120.300 -0.364 0.000 2.553 168 Y HA 0.570 5.127 4.550 0.012 0.000 0.347 168 Y C -0.784 174.998 175.900 -0.197 0.000 1.019 168 Y CA -0.963 57.022 58.100 -0.190 0.000 1.032 168 Y CB 1.882 40.287 38.460 -0.091 0.000 1.284 168 Y HN 0.252 nan 8.280 nan 0.000 0.466 169 L N 2.437 123.762 121.223 0.171 0.000 2.406 169 L HA 0.472 4.819 4.340 0.012 0.000 0.272 169 L C -0.902 176.072 176.870 0.174 0.000 0.980 169 L CA -0.580 54.383 54.840 0.205 0.000 0.831 169 L CB 1.809 44.033 42.059 0.275 0.000 1.253 169 L HN 0.731 nan 8.230 nan 0.000 0.406 170 E N 4.630 124.915 120.200 0.141 0.000 2.092 170 E HA 0.447 4.804 4.350 0.012 0.000 0.271 170 E C -1.556 175.098 176.600 0.089 0.000 0.919 170 E CA -0.658 55.810 56.400 0.114 0.000 0.760 170 E CB 1.288 31.048 29.700 0.100 0.000 1.106 170 E HN 0.495 nan 8.360 nan 0.000 0.408 171 V N 5.194 125.147 119.914 0.064 0.000 2.334 171 V HA 0.154 4.281 4.120 0.012 0.000 0.267 171 V C -0.537 175.525 176.094 -0.052 0.000 1.040 171 V CA -0.586 61.691 62.300 -0.039 0.000 0.866 171 V CB 0.884 32.619 31.823 -0.148 0.000 1.019 171 V HN 0.718 nan 8.190 nan 0.000 0.468 172 D N 5.910 126.267 120.400 -0.072 0.000 2.255 172 D HA 0.528 5.175 4.640 0.012 0.000 0.249 172 D C -0.310 175.952 176.300 -0.063 0.000 1.078 172 D CA -0.118 53.815 54.000 -0.112 0.000 0.896 172 D CB 1.018 41.764 40.800 -0.089 0.000 1.194 172 D HN 0.644 nan 8.370 nan 0.000 0.429 173 W N 0.478 121.716 121.300 -0.103 0.000 3.083 173 W HA 0.640 5.307 4.660 0.012 0.000 0.333 173 W C -1.001 175.544 176.519 0.043 0.000 1.217 173 W CA -0.957 56.368 57.345 -0.034 0.000 1.170 173 W CB 0.967 30.457 29.460 0.050 0.000 1.437 173 W HN 0.283 nan 8.180 nan 0.000 0.557 174 E N 1.588 122.027 120.200 0.397 0.000 2.277 174 E HA 0.506 4.863 4.350 0.012 0.000 0.266 174 E C -1.599 175.242 176.600 0.401 0.000 0.901 174 E CA -0.954 55.608 56.400 0.271 0.000 0.782 174 E CB 2.771 32.553 29.700 0.136 0.000 1.228 174 E HN 0.393 nan 8.360 nan 0.000 0.424 175 L N 4.189 125.603 121.223 0.319 0.000 2.322 175 L HA 0.404 4.751 4.340 0.012 0.000 0.281 175 L C -0.112 176.851 176.870 0.155 0.000 1.014 175 L CA -0.253 54.745 54.840 0.265 0.000 0.815 175 L CB 1.250 43.486 42.059 0.295 0.000 1.247 175 L HN 0.720 nan 8.230 nan 0.000 0.421 176 N N 3.299 122.071 118.700 0.119 0.000 2.244 176 N HA 0.109 4.856 4.740 0.012 0.000 0.189 176 N C 0.997 176.546 175.510 0.066 0.000 1.047 176 N CA 1.438 54.537 53.050 0.083 0.000 0.870 176 N CB 0.541 39.069 38.487 0.069 0.000 1.041 176 N HN 0.841 nan 8.380 nan 0.000 0.448 177 G N -1.352 107.482 108.800 0.056 0.000 2.316 177 G HA2 0.247 4.214 3.960 0.012 0.000 0.196 177 G HA3 0.247 4.214 3.960 0.012 0.000 0.196 177 G C 0.301 175.223 174.900 0.037 0.000 1.478 177 G CA 0.751 45.878 45.100 0.044 0.000 0.595 177 G HN 0.442 nan 8.290 nan 0.000 1.111 178 E N 1.078 121.296 120.200 0.030 0.000 3.923 178 E HA 0.478 4.835 4.350 0.012 0.000 0.169 178 E C -0.868 175.732 176.600 -0.001 0.000 1.035 178 E CA 0.139 56.547 56.400 0.013 0.000 1.513 178 E CB -0.211 29.493 29.700 0.006 0.000 1.154 178 E HN 0.541 nan 8.360 nan 0.000 0.396 179 D N -0.689 119.717 120.400 0.009 0.000 2.812 179 D HA 0.220 4.867 4.640 0.012 0.000 0.210 179 D C -0.630 175.684 176.300 0.023 0.000 1.260 179 D CA -0.586 53.408 54.000 -0.010 0.000 0.817 179 D CB 0.133 40.934 40.800 0.001 0.000 1.694 179 D HN 0.212 nan 8.370 nan 0.000 0.530 180 L N 0.889 122.090 121.223 -0.035 0.000 2.260 180 L HA 0.554 4.901 4.340 0.012 0.000 0.289 180 L C 0.390 177.386 176.870 0.209 0.000 1.057 180 L CA -1.246 53.623 54.840 0.050 0.000 0.811 180 L CB 1.246 43.135 42.059 -0.285 0.000 1.184 180 L HN 0.441 nan 8.230 nan 0.000 0.429 181 V N 0.660 120.764 119.914 0.317 0.000 2.398 181 V HA 0.350 4.477 4.120 0.012 0.000 0.286 181 V C 0.162 176.473 176.094 0.362 0.000 1.026 181 V CA -0.952 61.536 62.300 0.314 0.000 0.868 181 V CB 1.376 33.312 31.823 0.187 0.000 0.982 181 V HN 0.918 nan 8.190 nan 0.000 0.443 182 C N 5.895 125.395 119.300 0.333 0.000 2.648 182 C HA 0.464 4.931 4.460 0.012 0.000 0.415 182 C C 1.742 176.780 174.990 0.080 0.000 1.366 182 C CA 0.548 59.622 59.018 0.093 0.000 1.756 182 C CB -0.261 27.460 27.740 -0.032 0.000 2.549 182 C HN 1.161 nan 8.230 nan 0.000 0.597 183 V N 3.832 123.777 119.914 0.050 0.000 3.263 183 V HA 0.348 4.475 4.120 0.012 0.000 0.248 183 V C 0.668 176.768 176.094 0.011 0.000 1.145 183 V CA 1.127 63.448 62.300 0.035 0.000 1.107 183 V CB -0.750 31.091 31.823 0.031 0.000 0.797 183 V HN 1.003 nan 8.190 nan 0.000 0.467 184 S N -1.063 114.635 115.700 -0.003 0.000 2.615 184 S HA 0.740 5.217 4.470 0.012 0.000 0.269 184 S C -0.651 173.960 174.600 0.019 0.000 1.161 184 S CA -0.168 58.037 58.200 0.009 0.000 0.817 184 S CB 1.973 65.181 63.200 0.013 0.000 1.131 184 S HN 0.353 nan 8.310 nan 0.000 0.467 185 T N 0.864 115.465 114.554 0.079 0.000 2.864 185 T HA 0.854 5.211 4.350 0.012 0.000 0.299 185 T C -1.078 173.759 174.700 0.228 0.000 1.166 185 T CA -0.659 61.532 62.100 0.152 0.000 1.007 185 T CB 1.773 70.771 68.868 0.217 0.000 1.219 185 T HN 0.824 nan 8.240 nan 0.000 0.506 186 S N 0.441 116.263 115.700 0.203 0.000 2.556 186 S HA 0.810 5.287 4.470 0.012 0.000 0.271 186 S C -2.139 172.480 174.600 0.030 0.000 1.135 186 S CA -0.629 57.647 58.200 0.127 0.000 0.858 186 S CB 1.098 64.351 63.200 0.088 0.000 1.114 186 S HN 0.569 nan 8.310 nan 0.000 0.468 187 F N 2.258 122.034 119.950 -0.290 0.000 2.578 187 F HA 0.845 5.379 4.527 0.012 0.000 0.311 187 F C -0.645 175.063 175.800 -0.152 0.000 1.094 187 F CA -0.028 57.773 58.000 -0.331 0.000 0.923 187 F CB 1.780 40.313 39.000 -0.777 0.000 1.230 187 F HN 0.825 nan 8.300 nan 0.000 0.450 188 A N 4.049 126.301 122.820 -0.946 0.000 2.606 188 A HA 0.680 5.007 4.320 0.012 0.000 0.293 188 A C -1.770 175.438 177.584 -0.628 0.000 1.082 188 A CA -0.797 50.910 52.037 -0.550 0.000 0.685 188 A CB 1.629 20.485 19.000 -0.241 0.000 1.284 188 A HN 0.717 nan 8.150 nan 0.000 0.408 189 E N 0.716 120.731 120.200 -0.309 0.000 2.171 189 E HA 0.353 4.710 4.350 0.012 0.000 0.271 189 E C 0.369 176.869 176.600 -0.166 0.000 0.916 189 E CA -0.792 55.480 56.400 -0.213 0.000 0.774 189 E CB 2.131 31.787 29.700 -0.074 0.000 1.128 189 E HN 0.561 nan 8.360 nan 0.000 0.403 190 L N 2.975 124.054 121.223 -0.240 0.000 1.994 190 L HA -0.097 4.250 4.340 0.012 0.000 0.208 190 L C 1.378 177.977 176.870 -0.452 0.000 1.071 190 L CA 1.858 56.501 54.840 -0.328 0.000 0.745 190 L CB -0.238 41.504 42.059 -0.528 0.000 0.892 190 L HN 0.636 nan 8.230 nan 0.000 0.431 191 F N -0.573 119.087 119.950 -0.483 0.000 2.771 191 F HA -0.039 4.495 4.527 0.012 0.000 0.299 191 F C 1.845 177.478 175.800 -0.279 0.000 1.177 191 F CA 0.336 57.786 58.000 -0.917 0.000 1.450 191 F CB -0.317 38.153 39.000 -0.883 0.000 1.114 191 F HN 0.054 nan 8.300 nan 0.000 0.587 192 K N 0.005 120.469 120.400 0.107 0.000 2.372 192 K HA 0.095 4.422 4.320 0.012 0.000 0.200 192 K C 0.829 177.609 176.600 0.300 0.000 1.022 192 K CA 0.014 56.450 56.287 0.248 0.000 1.125 192 K CB 0.379 32.963 32.500 0.140 0.000 0.855 192 K HN 0.177 nan 8.250 nan 0.000 0.524 193 S N 0.172 116.057 115.700 0.307 0.000 2.730 193 S HA 0.286 4.763 4.470 0.012 0.000 0.284 193 S C -0.243 174.502 174.600 0.242 0.000 1.153 193 S CA -0.849 57.481 58.200 0.217 0.000 0.995 193 S CB 1.811 65.050 63.200 0.065 0.000 1.058 193 S HN -0.025 nan 8.310 nan 0.000 0.552 194 E N 1.245 121.512 120.200 0.111 0.000 2.130 194 E HA 0.412 4.769 4.350 0.012 0.000 0.284 194 E C -2.081 174.408 176.600 -0.186 0.000 1.018 194 E CA -2.592 53.828 56.400 0.033 0.000 0.817 194 E CB 1.092 30.831 29.700 0.065 0.000 1.078 194 E HN 0.320 nan 8.360 nan 0.000 0.396 195 P HA -0.231 nan 4.420 nan 0.000 0.213 195 P C 1.063 178.145 177.300 -0.364 0.000 1.170 195 P CA 2.013 64.767 63.100 -0.578 0.000 0.902 195 P CB 0.042 31.181 31.700 -0.936 0.000 0.789 196 S N -0.994 114.443 115.700 -0.439 0.000 2.528 196 S HA -0.168 4.309 4.470 0.012 0.000 0.244 196 S C 1.121 175.251 174.600 -0.784 0.000 0.982 196 S CA 1.177 58.936 58.200 -0.734 0.000 0.953 196 S CB -1.076 61.916 63.200 -0.346 0.000 0.754 196 S HN 0.267 nan 8.310 nan 0.000 0.529 197 E N 0.112 120.093 120.200 -0.365 0.000 2.685 197 E HA 0.341 4.698 4.350 0.012 0.000 0.208 197 E C -1.334 175.287 176.600 0.035 0.000 0.996 197 E CA -0.373 55.947 56.400 -0.134 0.000 1.054 197 E CB 0.531 30.195 29.700 -0.061 0.000 1.075 197 E HN 0.254 nan 8.360 nan 0.000 0.460 198 L N 1.530 122.823 121.223 0.118 0.000 2.275 198 L HA 0.245 4.592 4.340 0.012 0.000 0.288 198 L C -0.707 176.398 176.870 0.392 0.000 1.046 198 L CA -0.794 54.221 54.840 0.291 0.000 0.805 198 L CB 0.100 42.377 42.059 0.364 0.000 1.193 198 L HN 0.151 nan 8.230 nan 0.000 0.426 199 Y N 5.126 125.567 120.300 0.235 0.000 2.436 199 Y HA 0.401 4.958 4.550 0.011 0.000 0.343 199 Y C -0.029 175.915 175.900 0.073 0.000 1.008 199 Y CA -0.184 58.014 58.100 0.163 0.000 1.241 199 Y CB 0.406 38.943 38.460 0.127 0.000 1.153 199 Y HN 0.455 nan 8.280 nan 0.000 0.521 200 I N 6.972 127.121 120.570 -0.702 0.000 2.312 200 I HA 0.141 4.318 4.170 0.012 0.000 0.290 200 I C -0.217 175.313 176.117 -0.978 0.000 1.008 200 I CA -0.553 60.316 61.300 -0.717 0.000 1.226 200 I CB 0.705 38.234 38.000 -0.785 0.000 1.371 200 I HN 0.595 nan 8.210 nan 0.000 0.468 201 N N 6.630 124.981 118.700 -0.581 0.000 2.645 201 N HA 0.091 4.838 4.740 0.012 0.000 0.233 201 N C 0.494 175.894 175.510 -0.184 0.000 1.058 201 N CA -0.338 52.581 53.050 -0.219 0.000 0.942 201 N CB 0.451 39.007 38.487 0.114 0.000 1.210 201 N HN 0.489 nan 8.380 nan 0.000 0.512 202 W N 2.896 124.176 121.300 -0.033 0.000 2.321 202 W HA -0.190 4.477 4.660 0.011 0.000 0.306 202 W C 2.223 178.757 176.519 0.025 0.000 1.217 202 W CA 1.525 58.867 57.345 -0.004 0.000 1.257 202 W CB -0.435 29.014 29.460 -0.018 0.000 1.145 202 W HN 0.649 nan 8.180 nan 0.000 0.509 203 A N 0.356 123.332 122.820 0.259 0.000 1.930 203 A HA 0.135 4.462 4.320 0.012 0.000 0.217 203 A C 1.686 179.329 177.584 0.098 0.000 1.175 203 A CA 1.339 53.477 52.037 0.168 0.000 0.627 203 A CB -1.115 17.995 19.000 0.183 0.000 0.815 203 A HN 0.124 nan 8.150 nan 0.000 0.443 204 A N -0.818 122.049 122.820 0.078 0.000 3.063 204 A HA 0.522 4.849 4.320 0.012 0.000 0.263 204 A C 1.142 178.725 177.584 -0.001 0.000 1.736 204 A CA 0.609 52.662 52.037 0.028 0.000 1.408 204 A CB -1.731 17.281 19.000 0.019 0.000 1.108 204 A HN 2.056 nan 8.150 nan 0.000 0.621 205 A N 1.244 124.074 122.820 0.017 0.000 2.799 205 A HA -0.244 4.083 4.320 0.012 0.000 0.287 205 A C 1.126 178.713 177.584 0.005 0.000 1.484 205 A CA 1.202 53.248 52.037 0.015 0.000 0.813 205 A CB -2.553 16.444 19.000 -0.004 0.000 1.009 205 A HN 1.825 nan 8.150 nan 0.000 0.545 206 M N -2.721 116.871 119.600 -0.013 0.000 2.612 206 M HA -0.240 4.247 4.480 0.012 0.000 0.194 206 M C 0.122 176.315 176.300 -0.179 0.000 0.530 206 M CA 1.569 56.786 55.300 -0.139 0.000 0.548 206 M CB -1.675 30.927 32.600 0.002 0.000 2.013 206 M HN 0.706 nan 8.290 nan 0.000 0.711 207 Q N 0.756 120.475 119.800 -0.136 0.000 2.293 207 Q HA 0.521 4.867 4.340 0.012 0.000 0.251 207 Q C 0.233 176.136 176.000 -0.162 0.000 0.930 207 Q CA -0.133 55.592 55.803 -0.129 0.000 0.893 207 Q CB 1.529 30.200 28.738 -0.112 0.000 1.215 207 Q HN 0.492 nan 8.270 nan 0.000 0.425 208 I N 2.006 122.494 120.570 -0.136 0.000 2.638 208 I HA 0.024 4.201 4.170 0.012 0.000 0.286 208 I C 0.272 176.286 176.117 -0.171 0.000 1.088 208 I CA 0.215 61.464 61.300 -0.085 0.000 1.397 208 I CB 0.629 38.643 38.000 0.024 0.000 1.414 208 I HN 0.342 nan 8.210 nan 0.000 0.566 209 Q N 6.442 126.218 119.800 -0.041 0.000 2.347 209 Q HA 0.653 5.000 4.340 0.012 0.000 0.271 209 Q C -1.503 174.476 176.000 -0.034 0.000 1.064 209 Q CA -0.644 55.067 55.803 -0.152 0.000 0.800 209 Q CB 2.783 31.535 28.738 0.023 0.000 1.304 209 Q HN 0.505 nan 8.270 nan 0.000 0.438 210 F N -2.394 117.470 119.950 -0.145 0.000 2.746 210 F HA 0.388 4.922 4.527 0.012 0.000 0.311 210 F C -1.668 173.984 175.800 -0.246 0.000 1.135 210 F CA -1.101 56.810 58.000 -0.148 0.000 0.954 210 F CB 0.562 39.523 39.000 -0.065 0.000 1.276 210 F HN 0.432 nan 8.300 nan 0.000 0.440 211 H N 1.003 120.229 119.070 0.260 0.000 2.580 211 H HA 0.504 5.067 4.556 0.011 0.000 0.322 211 H C 0.891 176.348 175.328 0.216 0.000 1.082 211 H CA -0.393 55.747 56.048 0.153 0.000 1.383 211 H CB 1.965 31.772 29.762 0.075 0.000 1.450 211 H HN 0.628 nan 8.280 nan 0.000 0.505 212 V N 3.662 123.738 119.914 0.271 0.000 2.453 212 V HA -0.303 3.824 4.120 0.012 0.000 0.252 212 V C 2.420 178.565 176.094 0.084 0.000 1.068 212 V CA 2.352 64.755 62.300 0.172 0.000 1.070 212 V CB -0.518 31.375 31.823 0.118 0.000 0.664 212 V HN 0.790 nan 8.190 nan 0.000 0.461 213 R N 0.235 120.798 120.500 0.104 0.000 2.285 213 R HA -0.097 4.250 4.340 0.012 0.000 0.213 213 R C 1.020 177.344 176.300 0.040 0.000 1.068 213 R CA 1.725 57.860 56.100 0.058 0.000 1.004 213 R CB -0.283 30.043 30.300 0.044 0.000 0.873 213 R HN 0.448 nan 8.270 nan 0.000 0.467 214 D N 0.472 120.910 120.400 0.063 0.000 2.441 214 D HA 0.051 4.698 4.640 0.012 0.000 0.210 214 D C -0.016 176.270 176.300 -0.024 0.000 1.102 214 D CA -0.248 53.773 54.000 0.036 0.000 0.840 214 D CB 0.283 41.133 40.800 0.082 0.000 0.990 214 D HN 0.109 nan 8.370 nan 0.000 0.505 215 L N 3.304 124.464 121.223 -0.106 0.000 2.455 215 L HA 0.082 4.429 4.340 0.012 0.000 0.272 215 L C 0.066 176.848 176.870 -0.146 0.000 1.174 215 L CA -0.454 54.229 54.840 -0.261 0.000 0.869 215 L CB 0.443 42.157 42.059 -0.575 0.000 1.130 215 L HN -0.095 nan 8.230 nan 0.000 0.474 216 D N 4.356 124.692 120.400 -0.107 0.000 2.414 216 D HA 0.037 4.684 4.640 0.012 0.000 0.242 216 D C -0.348 175.945 176.300 -0.011 0.000 1.129 216 D CA -0.062 53.918 54.000 -0.033 0.000 0.885 216 D CB 0.755 41.555 40.800 -0.001 0.000 1.198 216 D HN 0.498 nan 8.370 nan 0.000 0.437 217 Q N 1.290 121.107 119.800 0.027 0.000 2.129 217 Q HA 0.247 4.594 4.340 0.012 0.000 0.274 217 Q C 0.830 176.892 176.000 0.103 0.000 0.854 217 Q CA -0.251 55.589 55.803 0.061 0.000 1.123 217 Q CB 1.242 30.003 28.738 0.039 0.000 1.226 217 Q HN 0.777 nan 8.270 nan 0.000 0.454 218 G N -0.023 108.846 108.800 0.114 0.000 3.434 218 G HA2 0.036 4.003 3.960 0.012 0.000 0.258 218 G HA3 0.036 4.003 3.960 0.012 0.000 0.258 218 G C 0.019 175.007 174.900 0.147 0.000 1.128 218 G CA -0.255 44.908 45.100 0.104 0.000 0.792 218 G HN 0.167 nan 8.290 nan 0.000 0.539 219 F N 2.615 122.620 119.950 0.091 0.000 2.572 219 F HA 0.156 4.690 4.527 0.012 0.000 0.370 219 F C 1.406 177.268 175.800 0.103 0.000 1.103 219 F CA -0.012 58.063 58.000 0.126 0.000 1.286 219 F CB 0.747 39.903 39.000 0.260 0.000 1.105 219 F HN 0.321 nan 8.300 nan 0.000 0.583 220 N N 2.347 120.649 118.700 -0.663 0.000 2.210 220 N HA 0.201 4.948 4.740 0.012 0.000 0.203 220 N C 0.946 176.157 175.510 -0.498 0.000 1.175 220 N CA 0.058 52.861 53.050 -0.411 0.000 0.894 220 N CB 0.126 38.462 38.487 -0.251 0.000 1.041 220 N HN 0.647 nan 8.380 nan 0.000 0.506 221 G N 1.293 109.471 108.800 -1.036 0.000 2.447 221 G HA2 0.242 4.209 3.960 0.012 0.000 0.269 221 G HA3 0.242 4.209 3.960 0.012 0.000 0.269 221 G C 0.241 175.149 174.900 0.012 0.000 1.455 221 G CA 0.388 45.224 45.100 -0.440 0.000 1.061 221 G HN 0.307 nan 8.290 nan 0.000 0.545 222 T N -3.392 111.264 114.554 0.170 0.000 2.884 222 T HA 0.402 4.759 4.350 0.012 0.000 0.277 222 T C 1.331 176.178 174.700 0.244 0.000 0.976 222 T CA -0.460 61.727 62.100 0.144 0.000 0.956 222 T CB 1.674 70.535 68.868 -0.011 0.000 1.113 222 T HN 0.361 nan 8.240 nan 0.000 0.554 223 R N 0.142 120.664 120.500 0.036 0.000 2.148 223 R HA 0.021 4.367 4.340 0.012 0.000 0.227 223 R C 2.146 178.395 176.300 -0.085 0.000 1.103 223 R CA 1.832 57.881 56.100 -0.084 0.000 0.983 223 R CB -0.837 29.341 30.300 -0.203 0.000 0.874 223 R HN 0.907 nan 8.270 nan 0.000 0.451 224 E N 0.279 120.295 120.200 -0.307 0.000 2.051 224 E HA -0.157 4.200 4.350 0.012 0.000 0.189 224 E C 1.359 177.908 176.600 -0.084 0.000 0.979 224 E CA 1.110 57.199 56.400 -0.519 0.000 0.803 224 E CB 0.007 29.087 29.700 -1.034 0.000 0.761 224 E HN 0.484 nan 8.360 nan 0.000 0.451 225 E N -0.128 120.088 120.200 0.027 0.000 2.118 225 E HA -0.215 4.142 4.350 0.012 0.000 0.195 225 E C 1.634 178.386 176.600 0.253 0.000 0.992 225 E CA 1.081 57.576 56.400 0.158 0.000 0.804 225 E CB -0.267 29.566 29.700 0.221 0.000 0.741 225 E HN 0.435 nan 8.360 nan 0.000 0.458 226 W N 1.372 122.714 121.300 0.070 0.000 2.333 226 W HA -0.233 4.434 4.660 0.012 0.000 0.316 226 W C 2.511 179.029 176.519 -0.002 0.000 1.215 226 W CA 2.128 59.371 57.345 -0.171 0.000 1.278 226 W CB -0.197 29.060 29.460 -0.337 0.000 1.154 226 W HN 0.032 nan 8.180 nan 0.000 0.486 227 A N 0.150 123.260 122.820 0.483 0.000 1.972 227 A HA -0.200 4.127 4.320 0.012 0.000 0.219 227 A C 1.849 179.602 177.584 0.282 0.000 1.169 227 A CA 1.945 54.246 52.037 0.440 0.000 0.635 227 A CB -0.582 18.625 19.000 0.345 0.000 0.810 227 A HN 0.434 nan 8.150 nan 0.000 0.446 228 K N -0.659 119.851 120.400 0.182 0.000 2.116 228 K HA -0.024 4.303 4.320 0.012 0.000 0.203 228 K C 2.371 179.028 176.600 0.095 0.000 1.052 228 K CA 1.112 57.477 56.287 0.131 0.000 0.952 228 K CB -0.213 32.343 32.500 0.093 0.000 0.729 228 K HN 0.407 nan 8.250 nan 0.000 0.446 229 S N 0.772 116.501 115.700 0.049 0.000 2.355 229 S HA -0.209 4.268 4.470 0.012 0.000 0.222 229 S C 2.019 176.595 174.600 -0.040 0.000 1.031 229 S CA 0.974 59.161 58.200 -0.022 0.000 0.993 229 S CB -0.381 62.762 63.200 -0.096 0.000 0.859 229 S HN 0.396 nan 8.310 nan 0.000 0.453 230 Y N 1.539 121.708 120.300 -0.217 0.000 2.097 230 Y HA -0.124 4.433 4.550 0.012 0.000 0.282 230 Y C 2.010 177.977 175.900 0.111 0.000 1.152 230 Y CA 1.747 59.764 58.100 -0.138 0.000 1.136 230 Y CB -0.707 37.622 38.460 -0.218 0.000 0.975 230 Y HN 0.263 nan 8.280 nan 0.000 0.498 231 L N 1.271 122.587 121.223 0.155 0.000 2.043 231 L HA -0.253 4.094 4.340 0.012 0.000 0.212 231 L C 2.539 179.469 176.870 0.100 0.000 1.075 231 L CA 2.107 57.035 54.840 0.147 0.000 0.752 231 L CB -1.243 40.937 42.059 0.202 0.000 0.891 231 L HN 0.338 nan 8.230 nan 0.000 0.432 232 K N -1.721 118.721 120.400 0.070 0.000 2.097 232 K HA -0.248 4.079 4.320 0.012 0.000 0.205 232 K C 2.285 178.921 176.600 0.060 0.000 1.050 232 K CA 1.341 57.664 56.287 0.060 0.000 0.938 232 K CB -0.135 32.394 32.500 0.047 0.000 0.718 232 K HN 0.349 nan 8.250 nan 0.000 0.442 233 H N 0.072 119.078 119.070 -0.107 0.000 2.321 233 H HA -0.162 4.401 4.556 0.012 0.000 0.300 233 H C 1.764 177.020 175.328 -0.120 0.000 1.087 233 H CA 2.138 58.105 56.048 -0.135 0.000 1.319 233 H CB -0.594 29.041 29.762 -0.211 0.000 1.379 233 H HN 0.283 nan 8.280 nan 0.000 0.501 234 F N 0.174 119.863 119.950 -0.435 0.000 2.102 234 F HA -0.184 4.350 4.527 0.012 0.000 0.298 234 F C 2.286 178.052 175.800 -0.057 0.000 1.105 234 F CA 1.636 59.420 58.000 -0.360 0.000 1.239 234 F CB -0.486 38.266 39.000 -0.413 0.000 0.991 234 F HN 0.055 nan 8.300 nan 0.000 0.474 235 V N -0.123 119.750 119.914 -0.068 0.000 2.343 235 V HA -0.305 3.822 4.120 0.012 0.000 0.247 235 V C 2.277 178.279 176.094 -0.152 0.000 1.051 235 V CA 2.376 64.610 62.300 -0.110 0.000 1.036 235 V CB -1.136 30.703 31.823 0.028 0.000 0.654 235 V HN 0.442 nan 8.190 nan 0.000 0.451 236 T N -0.859 113.639 114.554 -0.094 0.000 2.777 236 T HA -0.174 4.183 4.350 0.012 0.000 0.266 236 T C 1.966 176.603 174.700 -0.105 0.000 1.040 236 T CA 1.135 63.193 62.100 -0.070 0.000 1.141 236 T CB -0.230 68.640 68.868 0.003 0.000 0.868 236 T HN 0.375 nan 8.240 nan 0.000 0.444 237 Q N 0.825 120.552 119.800 -0.121 0.000 2.172 237 Q HA 0.160 4.507 4.340 0.012 0.000 0.200 237 Q C 2.653 178.544 176.000 -0.182 0.000 0.964 237 Q CA 1.221 56.999 55.803 -0.041 0.000 0.855 237 Q CB -0.735 28.016 28.738 0.021 0.000 0.918 237 Q HN 0.571 nan 8.270 nan 0.000 0.444 238 A N 1.318 123.933 122.820 -0.342 0.000 1.902 238 A HA -0.209 4.118 4.320 0.012 0.000 0.217 238 A C 2.018 179.251 177.584 -0.585 0.000 1.181 238 A CA 1.535 53.090 52.037 -0.803 0.000 0.623 238 A CB -0.402 18.196 19.000 -0.669 0.000 0.818 238 A HN 0.398 nan 8.150 nan 0.000 0.443 239 E N -1.026 118.968 120.200 -0.343 0.000 2.077 239 E HA -0.192 4.165 4.350 0.012 0.000 0.193 239 E C 2.674 179.135 176.600 -0.232 0.000 0.989 239 E CA 1.499 57.754 56.400 -0.242 0.000 0.800 239 E CB -0.322 29.287 29.700 -0.152 0.000 0.746 239 E HN 0.768 nan 8.360 nan 0.000 0.452 240 Q N 1.356 121.029 119.800 -0.211 0.000 2.119 240 Q HA -0.145 4.202 4.340 0.012 0.000 0.201 240 Q C 1.988 177.856 176.000 -0.220 0.000 0.972 240 Q CA 1.880 57.586 55.803 -0.162 0.000 0.847 240 Q CB -0.623 28.061 28.738 -0.090 0.000 0.903 240 Q HN 0.020 nan 8.270 nan 0.000 0.433 241 R N 0.714 120.979 120.500 -0.393 0.000 2.091 241 R HA 0.020 4.367 4.340 0.012 0.000 0.238 241 R C 2.365 178.465 176.300 -0.334 0.000 1.136 241 R CA 2.035 57.838 56.100 -0.494 0.000 0.959 241 R CB -1.080 28.485 30.300 -1.226 0.000 0.856 241 R HN 0.561 nan 8.270 nan 0.000 0.437 242 A N 0.415 123.034 122.820 -0.336 0.000 1.883 242 A HA -0.119 4.208 4.320 0.012 0.000 0.217 242 A C 2.370 179.875 177.584 -0.131 0.000 1.186 242 A CA 1.768 53.678 52.037 -0.212 0.000 0.624 242 A CB -0.626 18.251 19.000 -0.205 0.000 0.822 242 A HN 0.375 nan 8.150 nan 0.000 0.444 243 I N 0.668 121.159 120.570 -0.132 0.000 2.179 243 I HA -0.251 3.926 4.170 0.012 0.000 0.242 243 I C 2.826 178.888 176.117 -0.092 0.000 1.088 243 I CA 1.684 62.927 61.300 -0.095 0.000 1.357 243 I CB -0.290 37.658 38.000 -0.087 0.000 1.051 243 I HN 0.503 nan 8.210 nan 0.000 0.409 244 S N 0.403 116.039 115.700 -0.108 0.000 2.447 244 S HA -0.107 4.370 4.470 0.012 0.000 0.233 244 S C 1.964 176.467 174.600 -0.163 0.000 1.006 244 S CA 0.767 58.895 58.200 -0.120 0.000 0.957 244 S CB -0.404 62.737 63.200 -0.097 0.000 0.773 244 S HN 0.373 nan 8.310 nan 0.000 0.507 245 M N 0.556 120.106 119.600 -0.083 0.000 2.319 245 M HA 0.048 4.535 4.480 0.012 0.000 0.265 245 M C 1.464 177.787 176.300 0.040 0.000 1.068 245 M CA 0.956 56.288 55.300 0.052 0.000 1.118 245 M CB -0.302 32.406 32.600 0.180 0.000 1.395 245 M HN 0.324 nan 8.290 nan 0.000 0.435 246 I N -0.061 120.499 120.570 -0.018 0.000 2.400 246 I HA -0.192 3.985 4.170 0.012 0.000 0.248 246 I C 1.643 177.735 176.117 -0.042 0.000 1.109 246 I CA 1.314 62.615 61.300 0.002 0.000 1.425 246 I CB -1.310 36.682 38.000 -0.013 0.000 1.094 246 I HN 0.233 nan 8.210 nan 0.000 0.425 247 D N 0.817 121.158 120.400 -0.098 0.000 2.264 247 D HA -0.164 4.483 4.640 0.012 0.000 0.208 247 D C 2.106 178.297 176.300 -0.181 0.000 0.966 247 D CA 0.999 54.929 54.000 -0.117 0.000 0.864 247 D CB 0.300 41.033 40.800 -0.112 0.000 0.933 247 D HN 0.362 nan 8.370 nan 0.000 0.499 248 K N -0.753 119.457 120.400 -0.316 0.000 2.313 248 K HA 0.045 4.372 4.320 0.012 0.000 0.197 248 K C 0.846 177.227 176.600 -0.365 0.000 1.061 248 K CA 0.181 56.175 56.287 -0.488 0.000 0.980 248 K CB 0.388 32.383 32.500 -0.842 0.000 0.888 248 K HN -0.086 nan 8.250 nan 0.000 0.502 249 F N -0.374 119.670 119.950 0.156 0.000 2.678 249 F HA 0.200 4.733 4.527 0.010 0.000 0.305 249 F C 1.180 177.184 175.800 0.341 0.000 1.090 249 F CA -0.263 57.916 58.000 0.298 0.000 1.272 249 F CB 0.653 39.748 39.000 0.158 0.000 1.060 249 F HN -0.194 nan 8.300 nan 0.000 0.576 250 V N -0.665 119.437 119.914 0.313 0.000 3.097 250 V HA -0.015 4.112 4.120 0.012 0.000 0.223 250 V C 2.076 178.263 176.094 0.154 0.000 1.199 250 V CA 0.246 62.693 62.300 0.246 0.000 1.260 250 V CB -0.273 31.634 31.823 0.139 0.000 1.155 250 V HN -0.073 nan 8.190 nan 0.000 0.509 251 K N 0.974 121.399 120.400 0.042 0.000 2.034 251 K HA -0.214 4.113 4.320 0.012 0.000 0.214 251 K C -0.209 176.344 176.600 -0.078 0.000 1.051 251 K CA 2.329 58.604 56.287 -0.020 0.000 0.931 251 K CB -1.607 30.861 32.500 -0.053 0.000 0.715 251 K HN 0.410 nan 8.250 nan 0.000 0.446 252 P HA -0.138 nan 4.420 nan 0.000 0.219 252 P C 0.557 177.596 177.300 -0.436 0.000 1.146 252 P CA 1.204 64.058 63.100 -0.411 0.000 0.808 252 P CB 0.029 31.329 31.700 -0.667 0.000 0.779 253 F N -1.473 118.585 119.950 0.180 0.000 2.647 253 F HA 0.272 4.804 4.527 0.009 0.000 0.300 253 F C 1.728 177.655 175.800 0.212 0.000 1.106 253 F CA -0.132 58.060 58.000 0.319 0.000 1.313 253 F CB -0.321 38.822 39.000 0.237 0.000 1.007 253 F HN -0.221 nan 8.300 nan 0.000 0.536 254 K N 1.242 121.738 120.400 0.159 0.000 2.025 254 K HA -0.156 4.171 4.320 0.012 0.000 0.207 254 K C 2.172 178.776 176.600 0.007 0.000 1.049 254 K CA 1.413 57.749 56.287 0.082 0.000 0.933 254 K CB -0.088 32.424 32.500 0.019 0.000 0.714 254 K HN 0.321 nan 8.250 nan 0.000 0.438 255 K N 0.113 120.427 120.400 -0.144 0.000 2.211 255 K HA -0.186 4.141 4.320 0.012 0.000 0.204 255 K C 1.398 177.849 176.600 -0.248 0.000 1.047 255 K CA 1.624 57.754 56.287 -0.261 0.000 0.935 255 K CB -0.401 31.846 32.500 -0.422 0.000 0.728 255 K HN 0.186 nan 8.250 nan 0.000 0.452 256 Y N 1.641 121.987 120.300 0.077 0.000 2.561 256 Y HA 0.140 4.692 4.550 0.004 0.000 0.291 256 Y C 0.781 176.718 175.900 0.062 0.000 1.141 256 Y CA -0.346 57.801 58.100 0.078 0.000 1.303 256 Y CB 0.090 38.622 38.460 0.119 0.000 1.015 256 Y HN -0.023 nan 8.280 nan 0.000 0.547 257 I N 1.870 122.542 120.570 0.170 0.000 2.353 257 I HA 0.211 4.388 4.170 0.012 0.000 0.293 257 I C -0.100 176.054 176.117 0.062 0.000 0.992 257 I CA -0.676 60.692 61.300 0.114 0.000 1.268 257 I CB 0.926 38.989 38.000 0.106 0.000 1.387 257 I HN -0.038 nan 8.210 nan 0.000 0.478 258 L N 0.000 121.254 121.223 0.052 0.000 2.949 258 L HA 0.000 4.347 4.340 0.012 0.000 0.249 258 L CA 0.000 54.859 54.840 0.032 0.000 0.813 258 L CB 0.000 42.077 42.059 0.030 0.000 0.961 258 L HN 0.000 nan 8.230 nan 0.000 0.502