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 2x53_1_U DATA FIRST_RESID 1 DATA SEQUENCE GVRQYKIHTN LDGTDDKVWD VTNGKVRFYQ PSNLGLQSTN NIWQSNGIGV DATA SEQUENCE MGTRSITQPQ IEFKLETFGE SLEENYQLMK DFVNDILSKK FVTLEYQTEI DATA SEQUENCE FQVYADLALA DVTKTEGYGK NGTFSEKITF DIITKWYTYE NLTFDKIQNG DATA SEQUENCE KVIAGMSKIY GGTAPGNYKY IKGTSYTYYG ESDIDRLSRW DIKEEIFSFM DATA SEQUENCE GILYPKLPKT PAGVRFLDDI GNEYTAIVFK TEQVQDYILI NTDVNDETYQ DATA SEQUENCE GWKGTTALNL FPVMDFERYR TRIIEKGQME LINLSKAEFK IKRKADFV 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.835 174.900 -0.108 0.000 0.946 1 G CA 0.000 45.044 45.100 -0.094 0.000 0.502 2 V N 3.636 123.497 119.914 -0.087 0.000 3.133 2 V HA 0.521 4.640 4.120 -0.000 0.000 0.305 2 V C 0.814 176.831 176.094 -0.129 0.000 1.084 2 V CA -0.737 61.517 62.300 -0.077 0.000 1.089 2 V CB 1.286 33.093 31.823 -0.027 0.000 1.073 2 V HN 0.742 nan 8.190 nan 0.000 0.477 3 R N 2.680 123.104 120.500 -0.127 0.000 2.442 3 R HA 0.187 4.527 4.340 -0.000 0.000 0.291 3 R C -0.853 175.327 176.300 -0.200 0.000 1.069 3 R CA -0.131 55.837 56.100 -0.220 0.000 1.022 3 R CB 0.548 30.739 30.300 -0.183 0.000 0.976 3 R HN 0.689 nan 8.270 nan 0.000 0.443 4 Q N 3.854 123.503 119.800 -0.251 0.000 2.372 4 Q HA 0.254 4.594 4.340 -0.000 0.000 0.259 4 Q C -1.271 174.643 176.000 -0.143 0.000 0.993 4 Q CA -0.578 55.133 55.803 -0.154 0.000 0.854 4 Q CB 1.191 29.855 28.738 -0.123 0.000 1.231 4 Q HN 0.517 nan 8.270 nan 0.000 0.462 5 Y N 1.325 121.634 120.300 0.015 0.000 2.330 5 Y HA 0.397 4.947 4.550 -0.000 0.000 0.336 5 Y C 0.207 176.050 175.900 -0.095 0.000 1.036 5 Y CA -0.313 57.790 58.100 0.005 0.000 1.125 5 Y CB 1.476 39.928 38.460 -0.014 0.000 1.194 5 Y HN 0.203 nan 8.280 nan 0.000 0.469 6 K N 3.960 124.410 120.400 0.083 0.000 2.535 6 K HA 0.443 4.763 4.320 -0.000 0.000 0.250 6 K C -1.565 174.948 176.600 -0.146 0.000 0.948 6 K CA -0.738 55.484 56.287 -0.109 0.000 0.796 6 K CB 2.161 34.542 32.500 -0.198 0.000 1.216 6 K HN 0.438 nan 8.250 nan 0.000 0.432 7 I N 4.108 124.583 120.570 -0.159 0.000 2.304 7 I HA 0.175 4.345 4.170 -0.000 0.000 0.291 7 I C -0.166 175.930 176.117 -0.035 0.000 1.018 7 I CA -0.307 60.963 61.300 -0.050 0.000 1.260 7 I CB 0.591 38.591 38.000 -0.001 0.000 1.390 7 I HN 0.515 nan 8.210 nan 0.000 0.475 8 H N 5.075 124.212 119.070 0.111 0.000 2.476 8 H HA 0.210 4.766 4.556 -0.000 0.000 0.328 8 H C 1.141 176.483 175.328 0.022 0.000 1.073 8 H CA -0.153 55.938 56.048 0.072 0.000 1.229 8 H CB 1.728 31.508 29.762 0.030 0.000 1.432 8 H HN 0.598 nan 8.280 nan 0.000 0.477 9 T N 0.193 114.837 114.554 0.149 0.000 2.732 9 T HA -0.157 4.193 4.350 -0.000 0.000 0.261 9 T C 0.872 175.532 174.700 -0.067 0.000 1.040 9 T CA 0.795 62.919 62.100 0.040 0.000 1.145 9 T CB 0.080 68.991 68.868 0.072 0.000 0.866 9 T HN 0.378 nan 8.240 nan 0.000 0.427 10 N N 0.605 119.272 118.700 -0.054 0.000 2.727 10 N HA 0.330 5.070 4.740 -0.000 0.000 0.252 10 N C -1.188 174.235 175.510 -0.144 0.000 1.283 10 N CA -0.409 52.564 53.050 -0.127 0.000 0.782 10 N CB 0.237 38.665 38.487 -0.099 0.000 1.199 10 N HN 0.407 nan 8.380 nan 0.000 0.520 11 L N 2.149 123.244 121.223 -0.213 0.000 2.485 11 L HA 0.129 4.469 4.340 -0.000 0.000 0.275 11 L C 0.227 176.884 176.870 -0.354 0.000 1.207 11 L CA 0.985 55.589 54.840 -0.392 0.000 0.855 11 L CB 0.390 42.116 42.059 -0.555 0.000 1.114 11 L HN 0.862 nan 8.230 nan 0.000 0.485 12 D N 0.480 120.652 120.400 -0.379 0.000 3.070 12 D HA -0.121 4.519 4.640 -0.000 0.000 0.210 12 D C -0.282 175.977 176.300 -0.069 0.000 1.103 12 D CA 1.054 54.955 54.000 -0.165 0.000 0.980 12 D CB -1.619 39.157 40.800 -0.039 0.000 1.100 12 D HN 0.763 nan 8.370 nan 0.000 0.423 13 G N -1.844 106.899 108.800 -0.095 0.000 2.519 13 G HA2 0.528 4.488 3.960 -0.000 0.000 0.307 13 G HA3 0.528 4.488 3.960 -0.000 0.000 0.307 13 G C 1.040 175.908 174.900 -0.053 0.000 1.266 13 G CA 0.033 45.099 45.100 -0.058 0.000 0.970 13 G HN 0.438 nan 8.290 nan 0.000 0.481 14 T N -1.516 113.013 114.554 -0.042 0.000 2.788 14 T HA -0.161 4.189 4.350 -0.000 0.000 0.268 14 T C 1.083 175.767 174.700 -0.027 0.000 1.044 14 T CA 1.673 63.749 62.100 -0.040 0.000 1.139 14 T CB -0.384 68.456 68.868 -0.047 0.000 0.867 14 T HN 0.557 nan 8.240 nan 0.000 0.454 15 D N 1.235 121.624 120.400 -0.019 0.000 2.994 15 D HA 0.283 4.923 4.640 -0.000 0.000 0.240 15 D C -0.639 175.658 176.300 -0.005 0.000 1.195 15 D CA -0.556 53.439 54.000 -0.008 0.000 0.957 15 D CB -0.321 40.479 40.800 0.000 0.000 1.105 15 D HN 0.184 nan 8.370 nan 0.000 0.477 16 D N 1.094 121.491 120.400 -0.005 0.000 2.467 16 D HA 0.117 4.757 4.640 -0.000 0.000 0.220 16 D C -0.734 175.588 176.300 0.038 0.000 1.103 16 D CA -0.665 53.347 54.000 0.019 0.000 0.886 16 D CB 0.623 41.425 40.800 0.003 0.000 1.025 16 D HN 0.120 nan 8.370 nan 0.000 0.514 17 K N 2.969 123.398 120.400 0.049 0.000 2.312 17 K HA 0.316 4.636 4.320 -0.000 0.000 0.287 17 K C -0.902 175.721 176.600 0.039 0.000 1.062 17 K CA -0.583 55.711 56.287 0.011 0.000 0.934 17 K CB 0.732 33.267 32.500 0.059 0.000 1.027 17 K HN 0.166 nan 8.250 nan 0.000 0.478 18 V N 5.234 125.106 119.914 -0.071 0.000 2.370 18 V HA 0.269 4.389 4.120 -0.000 0.000 0.279 18 V C -0.800 175.167 176.094 -0.211 0.000 1.029 18 V CA -0.860 61.391 62.300 -0.082 0.000 0.870 18 V CB 0.600 32.385 31.823 -0.063 0.000 0.984 18 V HN 0.720 nan 8.190 nan 0.000 0.451 19 W N 2.406 123.636 121.300 -0.117 0.000 2.349 19 W HA 0.419 5.079 4.660 -0.000 0.000 0.309 19 W C 0.245 176.638 176.519 -0.210 0.000 1.083 19 W CA -0.450 56.827 57.345 -0.113 0.000 1.224 19 W CB 0.998 30.460 29.460 0.003 0.000 1.256 19 W HN 0.456 nan 8.180 nan 0.000 0.461 20 D N 3.197 123.578 120.400 -0.032 0.000 2.468 20 D HA 0.055 4.695 4.640 -0.000 0.000 0.218 20 D C 1.011 177.240 176.300 -0.119 0.000 1.155 20 D CA -0.002 53.947 54.000 -0.086 0.000 0.924 20 D CB 1.051 41.799 40.800 -0.087 0.000 1.029 20 D HN 0.307 nan 8.370 nan 0.000 0.515 21 V N 1.429 121.212 119.914 -0.218 0.000 3.573 21 V HA 0.030 4.149 4.120 -0.000 0.000 0.270 21 V C 1.475 177.440 176.094 -0.216 0.000 1.221 21 V CA 0.687 62.764 62.300 -0.371 0.000 1.163 21 V CB -0.210 31.078 31.823 -0.891 0.000 0.847 21 V HN 0.299 nan 8.190 nan 0.000 0.468 22 T N 0.549 115.041 114.554 -0.103 0.000 3.046 22 T HA 0.136 4.485 4.350 -0.000 0.000 0.242 22 T C 1.668 176.326 174.700 -0.070 0.000 1.018 22 T CA 1.041 63.110 62.100 -0.052 0.000 1.131 22 T CB -0.074 68.803 68.868 0.014 0.000 0.904 22 T HN 0.487 nan 8.240 nan 0.000 0.459 23 N N 0.495 119.153 118.700 -0.070 0.000 2.510 23 N HA 0.185 4.925 4.740 -0.000 0.000 0.186 23 N C 1.241 176.708 175.510 -0.071 0.000 1.051 23 N CA 0.208 53.215 53.050 -0.072 0.000 0.877 23 N CB -0.028 38.421 38.487 -0.063 0.000 1.183 23 N HN 0.330 nan 8.380 nan 0.000 0.443 24 G N 1.409 110.176 108.800 -0.054 0.000 2.631 24 G HA2 0.002 3.962 3.960 -0.000 0.000 0.271 24 G HA3 0.002 3.962 3.960 -0.000 0.000 0.271 24 G C 1.031 175.968 174.900 0.063 0.000 1.302 24 G CA -0.194 44.893 45.100 -0.020 0.000 1.002 24 G HN -0.028 nan 8.290 nan 0.000 0.519 25 K N -1.321 119.142 120.400 0.105 0.000 2.057 25 K HA -0.049 4.271 4.320 -0.000 0.000 0.207 25 K C 0.950 177.686 176.600 0.227 0.000 1.049 25 K CA 0.557 56.968 56.287 0.206 0.000 0.931 25 K CB -0.381 32.207 32.500 0.148 0.000 0.714 25 K HN 0.129 nan 8.250 nan 0.000 0.440 26 V N 2.853 122.812 119.914 0.076 0.000 2.364 26 V HA 0.140 4.259 4.120 -0.000 0.000 0.272 26 V C -0.162 175.810 176.094 -0.202 0.000 1.036 26 V CA -0.381 61.823 62.300 -0.160 0.000 0.880 26 V CB 0.857 32.379 31.823 -0.502 0.000 0.991 26 V HN 0.171 nan 8.190 nan 0.000 0.460 27 R N 4.737 125.198 120.500 -0.065 0.000 2.637 27 R HA 0.545 4.885 4.340 -0.000 0.000 0.291 27 R C -1.366 174.898 176.300 -0.059 0.000 0.963 27 R CA -0.698 55.334 56.100 -0.113 0.000 0.901 27 R CB 2.051 32.360 30.300 0.015 0.000 1.160 27 R HN 0.429 nan 8.270 nan 0.000 0.457 28 F N 2.395 122.099 119.950 -0.410 0.000 2.408 28 F HA 0.423 4.949 4.527 -0.000 0.000 0.344 28 F C -0.221 175.397 175.800 -0.303 0.000 1.112 28 F CA -0.965 56.833 58.000 -0.337 0.000 1.096 28 F CB 0.716 39.283 39.000 -0.721 0.000 1.129 28 F HN 0.359 nan 8.300 nan 0.000 0.486 29 Y N -0.342 120.165 120.300 0.345 0.000 2.581 29 Y HA 0.299 4.849 4.550 -0.000 0.000 0.345 29 Y C -0.217 175.837 175.900 0.257 0.000 1.036 29 Y CA -1.518 56.757 58.100 0.291 0.000 1.042 29 Y CB 1.351 39.944 38.460 0.220 0.000 1.289 29 Y HN 0.509 nan 8.280 nan 0.000 0.471 30 Q N 1.462 121.492 119.800 0.382 0.000 2.434 30 Q HA -0.176 4.163 4.340 -0.000 0.000 0.366 30 Q C -2.539 173.481 176.000 0.034 0.000 1.398 30 Q CA -0.240 55.678 55.803 0.193 0.000 1.074 30 Q CB -0.947 27.872 28.738 0.134 0.000 1.236 30 Q HN 0.218 nan 8.270 nan 0.000 0.329 31 P HA -0.076 nan 4.420 nan 0.000 0.268 31 P C 0.721 177.870 177.300 -0.253 0.000 1.204 31 P CA 0.515 63.333 63.100 -0.470 0.000 0.768 31 P CB 1.353 32.839 31.700 -0.358 0.000 0.842 32 S N 2.814 118.331 115.700 -0.306 0.000 2.354 32 S HA -0.152 4.318 4.470 -0.000 0.000 0.219 32 S C 0.788 175.341 174.600 -0.079 0.000 1.035 32 S CA 1.036 59.146 58.200 -0.151 0.000 1.037 32 S CB -0.615 62.495 63.200 -0.148 0.000 0.956 32 S HN 0.596 nan 8.310 nan 0.000 0.428 33 N N -0.534 118.117 118.700 -0.081 0.000 2.425 33 N HA 0.451 5.191 4.740 -0.000 0.000 0.289 33 N C -0.633 174.898 175.510 0.035 0.000 1.074 33 N CA -0.436 52.618 53.050 0.006 0.000 0.905 33 N CB 1.642 40.142 38.487 0.022 0.000 1.586 33 N HN 0.243 nan 8.380 nan 0.000 0.490 34 L N 1.128 122.430 121.223 0.132 0.000 2.693 34 L HA 0.468 4.808 4.340 -0.000 0.000 0.235 34 L C 1.545 178.612 176.870 0.328 0.000 1.127 34 L CA -0.162 54.824 54.840 0.243 0.000 0.914 34 L CB 0.230 42.446 42.059 0.261 0.000 1.193 34 L HN 0.553 nan 8.230 nan 0.000 0.502 35 G N 0.758 109.755 108.800 0.328 0.000 2.580 35 G HA2 0.482 4.441 3.960 -0.000 0.000 0.225 35 G HA3 0.482 4.441 3.960 -0.000 0.000 0.225 35 G C -0.491 174.614 174.900 0.342 0.000 1.521 35 G CA -0.034 45.364 45.100 0.496 0.000 1.068 35 G HN 0.032 nan 8.290 nan 0.000 0.564 36 L N -3.321 118.058 121.223 0.261 0.000 2.630 36 L HA 0.700 5.040 4.340 -0.000 0.000 0.258 36 L C -0.851 176.067 176.870 0.080 0.000 1.072 36 L CA -1.088 53.842 54.840 0.150 0.000 0.885 36 L CB 1.758 43.924 42.059 0.178 0.000 1.502 36 L HN 0.732 nan 8.230 nan 0.000 0.406 37 Q N -0.030 119.799 119.800 0.049 0.000 2.462 37 Q HA 0.874 5.214 4.340 -0.000 0.000 0.285 37 Q C -1.430 174.581 176.000 0.019 0.000 1.035 37 Q CA -0.512 55.306 55.803 0.026 0.000 0.799 37 Q CB 2.348 31.097 28.738 0.019 0.000 1.452 37 Q HN 0.963 nan 8.270 nan 0.000 0.404 38 S N -0.354 115.354 115.700 0.013 0.000 2.607 38 S HA 0.676 5.146 4.470 -0.000 0.000 0.273 38 S C -0.807 173.798 174.600 0.008 0.000 1.148 38 S CA -0.582 57.624 58.200 0.010 0.000 0.833 38 S CB 1.855 65.063 63.200 0.012 0.000 1.130 38 S HN 0.763 nan 8.310 nan 0.000 0.470 39 T N 0.231 114.790 114.554 0.008 0.000 2.779 39 T HA 0.473 4.823 4.350 -0.000 0.000 0.280 39 T C -0.163 174.546 174.700 0.014 0.000 0.987 39 T CA -0.745 61.361 62.100 0.011 0.000 0.966 39 T CB 0.363 69.236 68.868 0.009 0.000 0.933 39 T HN 0.591 nan 8.240 nan 0.000 0.442 40 N N 3.600 122.311 118.700 0.018 0.000 2.236 40 N HA 0.038 4.777 4.740 -0.000 0.000 0.196 40 N C -0.217 175.315 175.510 0.036 0.000 1.114 40 N CA -0.187 52.876 53.050 0.023 0.000 0.859 40 N CB 0.095 38.593 38.487 0.017 0.000 0.982 40 N HN 0.700 nan 8.380 nan 0.000 0.493 41 N N 1.229 119.954 118.700 0.042 0.000 2.714 41 N HA -0.190 4.549 4.740 -0.000 0.000 0.252 41 N C -0.584 174.987 175.510 0.103 0.000 1.014 41 N CA 0.659 53.747 53.050 0.064 0.000 0.735 41 N CB -1.672 36.847 38.487 0.054 0.000 0.924 41 N HN 0.442 nan 8.380 nan 0.000 0.540 42 I N 1.047 121.668 120.570 0.086 0.000 2.322 42 I HA 0.124 4.294 4.170 -0.000 0.000 0.292 42 I C 0.934 177.130 176.117 0.132 0.000 1.060 42 I CA -0.480 60.869 61.300 0.083 0.000 1.309 42 I CB 0.290 38.303 38.000 0.022 0.000 1.415 42 I HN 0.171 nan 8.210 nan 0.000 0.492 43 W N 7.817 129.115 121.300 -0.003 0.000 2.520 43 W HA 0.540 5.200 4.660 -0.000 0.000 0.323 43 W C -1.586 174.932 176.519 -0.003 0.000 1.062 43 W CA -0.853 56.490 57.345 -0.003 0.000 1.215 43 W CB 0.944 30.402 29.460 -0.003 0.000 1.340 43 W HN 0.493 nan 8.180 nan 0.000 0.516 44 Q N 3.145 122.654 119.800 -0.485 0.000 2.333 44 Q HA 0.313 4.653 4.340 -0.000 0.000 0.267 44 Q C -0.850 174.625 176.000 -0.875 0.000 1.012 44 Q CA -0.583 54.810 55.803 -0.684 0.000 0.824 44 Q CB 2.515 31.075 28.738 -0.297 0.000 1.290 44 Q HN 0.434 nan 8.270 nan 0.000 0.449 45 S N 2.372 117.520 115.700 -0.921 0.000 2.474 45 S HA 0.231 4.701 4.470 -0.000 0.000 0.321 45 S C -0.072 174.366 174.600 -0.269 0.000 1.080 45 S CA -0.360 57.498 58.200 -0.570 0.000 1.106 45 S CB 0.196 63.093 63.200 -0.504 0.000 0.984 45 S HN 0.825 nan 8.310 nan 0.000 0.464 46 N N 3.550 122.161 118.700 -0.148 0.000 2.714 46 N HA -0.218 4.522 4.740 -0.000 0.000 0.252 46 N C 0.892 176.344 175.510 -0.097 0.000 1.014 46 N CA 1.730 54.727 53.050 -0.089 0.000 0.735 46 N CB -1.160 37.294 38.487 -0.054 0.000 0.924 46 N HN 1.304 nan 8.380 nan 0.000 0.540 47 G N -1.670 107.061 108.800 -0.115 0.000 2.304 47 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.252 47 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.252 47 G C 0.278 175.106 174.900 -0.121 0.000 1.014 47 G CA 0.419 45.459 45.100 -0.100 0.000 0.619 47 G HN 0.544 nan 8.290 nan 0.000 0.525 48 I N 1.971 122.450 120.570 -0.151 0.000 2.474 48 I HA 0.560 4.730 4.170 -0.000 0.000 0.287 48 I C 1.089 177.065 176.117 -0.235 0.000 1.048 48 I CA 0.111 61.318 61.300 -0.156 0.000 1.383 48 I CB 1.483 39.403 38.000 -0.132 0.000 1.412 48 I HN 0.188 nan 8.210 nan 0.000 0.531 49 G N 5.247 113.934 108.800 -0.188 0.000 2.335 49 G HA2 0.574 4.534 3.960 -0.000 0.000 0.316 49 G HA3 0.574 4.534 3.960 -0.000 0.000 0.316 49 G C -0.832 173.958 174.900 -0.183 0.000 1.129 49 G CA -0.389 44.583 45.100 -0.213 0.000 0.899 49 G HN 0.384 nan 8.290 nan 0.000 0.448 50 V N 4.296 124.064 119.914 -0.245 0.000 2.370 50 V HA 0.407 4.526 4.120 -0.000 0.000 0.283 50 V C 0.254 176.368 176.094 0.032 0.000 1.023 50 V CA -0.636 61.619 62.300 -0.075 0.000 0.857 50 V CB 1.436 33.269 31.823 0.017 0.000 0.985 50 V HN 0.821 nan 8.190 nan 0.000 0.443 51 M N 4.255 123.882 119.600 0.045 0.000 2.180 51 M HA 0.562 5.042 4.480 -0.000 0.000 0.350 51 M C 0.866 177.212 176.300 0.077 0.000 1.125 51 M CA -0.145 55.189 55.300 0.057 0.000 1.031 51 M CB 1.362 33.978 32.600 0.026 0.000 1.623 51 M HN 0.780 nan 8.290 nan 0.000 0.451 52 G N 2.062 110.913 108.800 0.086 0.000 3.152 52 G HA2 0.127 4.087 3.960 -0.000 0.000 0.157 52 G HA3 0.127 4.087 3.960 -0.000 0.000 0.157 52 G C -0.412 174.513 174.900 0.042 0.000 1.786 52 G CA -0.038 45.103 45.100 0.069 0.000 1.055 52 G HN 0.615 nan 8.290 nan 0.000 0.528 53 T N 0.183 114.757 114.554 0.032 0.000 2.807 53 T HA 0.467 4.817 4.350 -0.000 0.000 0.279 53 T C -0.023 174.688 174.700 0.018 0.000 0.993 53 T CA -0.748 61.365 62.100 0.021 0.000 0.970 53 T CB 0.833 69.709 68.868 0.014 0.000 0.950 53 T HN 0.571 nan 8.240 nan 0.000 0.441 54 R N 3.668 124.178 120.500 0.016 0.000 2.242 54 R HA 0.362 4.701 4.340 -0.000 0.000 0.334 54 R C -0.766 175.540 176.300 0.009 0.000 1.071 54 R CA -0.510 55.599 56.100 0.014 0.000 0.922 54 R CB -0.044 30.265 30.300 0.015 0.000 1.023 54 R HN 0.561 nan 8.270 nan 0.000 0.458 55 S N 5.053 120.756 115.700 0.006 0.000 2.411 55 S HA 0.245 4.715 4.470 -0.000 0.000 0.304 55 S C 0.337 174.937 174.600 0.000 0.000 1.098 55 S CA -0.809 57.390 58.200 -0.001 0.000 1.068 55 S CB 0.182 63.380 63.200 -0.005 0.000 1.032 55 S HN 0.536 nan 8.310 nan 0.000 0.511 56 I N 3.602 124.173 120.570 0.001 0.000 2.357 56 I HA 0.055 4.225 4.170 -0.000 0.000 0.300 56 I C 0.748 176.862 176.117 -0.005 0.000 1.159 56 I CA 0.320 61.624 61.300 0.007 0.000 1.339 56 I CB -0.545 37.470 38.000 0.024 0.000 1.458 56 I HN 0.469 nan 8.210 nan 0.000 0.577 57 T N 5.729 120.280 114.554 -0.005 0.000 2.919 57 T HA 0.178 4.528 4.350 -0.000 0.000 0.302 57 T C 0.167 174.858 174.700 -0.014 0.000 1.031 57 T CA -0.478 61.614 62.100 -0.014 0.000 1.127 57 T CB 0.479 69.342 68.868 -0.008 0.000 0.952 57 T HN 0.344 nan 8.240 nan 0.000 0.540 58 Q N 3.142 122.923 119.800 -0.032 0.000 2.322 58 Q HA 0.398 4.738 4.340 -0.000 0.000 0.265 58 Q C -2.310 173.667 176.000 -0.038 0.000 0.985 58 Q CA -2.040 53.737 55.803 -0.044 0.000 0.849 58 Q CB 1.854 30.541 28.738 -0.084 0.000 1.274 58 Q HN 0.461 nan 8.270 nan 0.000 0.449 59 P HA 0.224 nan 4.420 nan 0.000 0.284 59 P C -0.620 176.660 177.300 -0.034 0.000 1.258 59 P CA -0.614 62.471 63.100 -0.025 0.000 0.824 59 P CB 1.094 32.787 31.700 -0.011 0.000 1.038 60 Q N 0.819 120.603 119.800 -0.026 0.000 2.315 60 Q HA 0.154 4.493 4.340 -0.000 0.000 0.289 60 Q C -0.117 175.859 176.000 -0.041 0.000 1.044 60 Q CA 0.497 56.290 55.803 -0.016 0.000 0.920 60 Q CB 0.135 28.863 28.738 -0.017 0.000 1.214 60 Q HN 0.415 nan 8.270 nan 0.000 0.392 61 I N 2.160 122.716 120.570 -0.023 0.000 2.339 61 I HA 0.215 4.384 4.170 -0.000 0.000 0.290 61 I C 0.010 176.038 176.117 -0.148 0.000 0.994 61 I CA -0.300 60.917 61.300 -0.139 0.000 1.191 61 I CB 1.283 39.188 38.000 -0.159 0.000 1.343 61 I HN 0.549 nan 8.210 nan 0.000 0.458 62 E N 6.855 126.883 120.200 -0.287 0.000 2.129 62 E HA 0.446 4.796 4.350 -0.000 0.000 0.268 62 E C -1.601 174.773 176.600 -0.376 0.000 0.900 62 E CA -0.581 55.684 56.400 -0.224 0.000 0.755 62 E CB 1.139 30.756 29.700 -0.138 0.000 1.117 62 E HN 0.336 nan 8.360 nan 0.000 0.410 63 F N 2.586 122.412 119.950 -0.206 0.000 2.458 63 F HA 0.350 4.877 4.527 -0.000 0.000 0.330 63 F C 0.708 176.410 175.800 -0.164 0.000 1.082 63 F CA -0.849 56.986 58.000 -0.274 0.000 0.995 63 F CB 1.461 40.023 39.000 -0.730 0.000 1.170 63 F HN 0.235 nan 8.300 nan 0.000 0.478 64 K N 3.274 123.777 120.400 0.172 0.000 2.183 64 K HA 0.276 4.596 4.320 -0.000 0.000 0.272 64 K C -0.953 175.788 176.600 0.236 0.000 1.113 64 K CA -0.591 55.799 56.287 0.172 0.000 0.949 64 K CB 0.179 32.797 32.500 0.196 0.000 1.365 64 K HN 0.475 nan 8.250 nan 0.000 0.420 65 L N 3.591 124.913 121.223 0.164 0.000 2.315 65 L HA 0.209 4.549 4.340 -0.000 0.000 0.283 65 L C -0.710 176.248 176.870 0.146 0.000 1.089 65 L CA 0.400 55.358 54.840 0.197 0.000 0.833 65 L CB 0.654 42.830 42.059 0.196 0.000 1.170 65 L HN 0.417 nan 8.230 nan 0.000 0.442 66 E N 2.102 122.378 120.200 0.127 0.000 2.227 66 E HA 0.649 4.998 4.350 -0.000 0.000 0.268 66 E C -0.788 175.659 176.600 -0.256 0.000 0.907 66 E CA -0.451 55.927 56.400 -0.037 0.000 0.786 66 E CB 1.764 31.488 29.700 0.040 0.000 1.191 66 E HN 0.706 nan 8.360 nan 0.000 0.411 67 T N -1.117 113.196 114.554 -0.402 0.000 2.885 67 T HA 0.565 4.915 4.350 -0.000 0.000 0.285 67 T C -0.358 173.951 174.700 -0.652 0.000 1.019 67 T CA -0.634 61.243 62.100 -0.371 0.000 1.010 67 T CB 0.516 69.288 68.868 -0.160 0.000 1.022 67 T HN 0.303 nan 8.240 nan 0.000 0.466 68 F N 0.793 120.782 119.950 0.064 0.000 2.881 68 F HA 0.474 5.001 4.527 -0.000 0.000 0.343 68 F C 1.434 177.264 175.800 0.050 0.000 1.233 68 F CA -1.062 56.977 58.000 0.064 0.000 1.262 68 F CB 0.223 39.260 39.000 0.062 0.000 0.980 68 F HN 0.960 nan 8.300 nan 0.000 0.506 69 G N 0.253 109.125 108.800 0.120 0.000 2.664 69 G HA2 0.128 4.088 3.960 -0.000 0.000 0.242 69 G HA3 0.128 4.088 3.960 -0.000 0.000 0.242 69 G C 0.668 175.624 174.900 0.093 0.000 1.225 69 G CA -0.210 44.947 45.100 0.095 0.000 0.849 69 G HN 0.489 nan 8.290 nan 0.000 0.581 70 E N -0.909 119.336 120.200 0.074 0.000 2.364 70 E HA 0.118 4.468 4.350 -0.000 0.000 0.196 70 E C 1.014 177.644 176.600 0.049 0.000 0.990 70 E CA 0.626 57.064 56.400 0.063 0.000 0.886 70 E CB 0.429 30.161 29.700 0.053 0.000 0.866 70 E HN 0.466 nan 8.360 nan 0.000 0.493 71 S N -1.101 114.628 115.700 0.047 0.000 2.685 71 S HA 0.317 4.787 4.470 -0.000 0.000 0.282 71 S C 0.541 175.164 174.600 0.038 0.000 1.159 71 S CA -0.838 57.387 58.200 0.041 0.000 0.833 71 S CB 1.028 64.255 63.200 0.046 0.000 1.151 71 S HN 0.036 nan 8.310 nan 0.000 0.485 72 L N 0.720 121.965 121.223 0.036 0.000 2.093 72 L HA -0.028 4.312 4.340 -0.000 0.000 0.208 72 L C 2.807 179.782 176.870 0.177 0.000 1.085 72 L CA 1.700 56.563 54.840 0.039 0.000 0.755 72 L CB -0.373 41.722 42.059 0.061 0.000 0.904 72 L HN 0.980 nan 8.230 nan 0.000 0.435 73 E N -0.067 120.223 120.200 0.149 0.000 2.051 73 E HA -0.310 4.040 4.350 -0.000 0.000 0.192 73 E C 2.021 178.704 176.600 0.138 0.000 0.991 73 E CA 1.543 58.033 56.400 0.149 0.000 0.799 73 E CB 0.059 29.809 29.700 0.083 0.000 0.748 73 E HN 0.430 nan 8.360 nan 0.000 0.449 74 E N -0.106 120.152 120.200 0.096 0.000 2.106 74 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 74 E C 1.669 178.309 176.600 0.066 0.000 0.984 74 E CA 1.210 57.657 56.400 0.078 0.000 0.806 74 E CB 0.045 29.783 29.700 0.064 0.000 0.750 74 E HN 0.269 nan 8.360 nan 0.000 0.458 75 N N -1.024 117.707 118.700 0.052 0.000 2.216 75 N HA -0.130 4.610 4.740 -0.000 0.000 0.183 75 N C 1.329 176.755 175.510 -0.140 0.000 1.017 75 N CA 0.861 53.901 53.050 -0.018 0.000 0.861 75 N CB -0.041 38.497 38.487 0.085 0.000 0.986 75 N HN 0.152 nan 8.380 nan 0.000 0.428 76 Y N 0.754 121.059 120.300 0.009 0.000 2.242 76 Y HA -0.106 4.444 4.550 -0.000 0.000 0.291 76 Y C 2.497 178.370 175.900 -0.045 0.000 1.137 76 Y CA 1.026 59.119 58.100 -0.012 0.000 1.181 76 Y CB -0.186 38.306 38.460 0.054 0.000 0.989 76 Y HN 0.057 nan 8.280 nan 0.000 0.527 77 Q N 0.205 120.093 119.800 0.147 0.000 2.167 77 Q HA -0.095 4.245 4.340 -0.000 0.000 0.202 77 Q C 1.870 177.923 176.000 0.088 0.000 0.970 77 Q CA 1.376 57.241 55.803 0.104 0.000 0.855 77 Q CB -0.358 28.438 28.738 0.096 0.000 0.911 77 Q HN 0.525 nan 8.270 nan 0.000 0.438 78 L N -1.099 120.150 121.223 0.044 0.000 2.049 78 L HA -0.094 4.246 4.340 -0.000 0.000 0.203 78 L C 2.303 179.154 176.870 -0.031 0.000 1.074 78 L CA 0.800 55.675 54.840 0.059 0.000 0.749 78 L CB -0.412 41.660 42.059 0.022 0.000 0.907 78 L HN 0.278 nan 8.230 nan 0.000 0.439 79 M N -0.138 119.337 119.600 -0.208 0.000 2.149 79 M HA -0.261 4.219 4.480 -0.000 0.000 0.261 79 M C 2.301 178.545 176.300 -0.093 0.000 1.064 79 M CA 1.711 56.859 55.300 -0.252 0.000 1.102 79 M CB -0.829 31.394 32.600 -0.629 0.000 1.369 79 M HN 0.214 nan 8.290 nan 0.000 0.408 80 K N 0.051 120.434 120.400 -0.028 0.000 2.057 80 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 80 K C 1.382 177.992 176.600 0.017 0.000 1.050 80 K CA 1.577 57.872 56.287 0.014 0.000 0.935 80 K CB 0.116 32.648 32.500 0.054 0.000 0.715 80 K HN 0.147 nan 8.250 nan 0.000 0.439 81 D N 0.223 120.663 120.400 0.068 0.000 2.077 81 D HA -0.154 4.486 4.640 -0.000 0.000 0.196 81 D C 1.597 177.910 176.300 0.022 0.000 0.986 81 D CA 0.941 55.026 54.000 0.141 0.000 0.829 81 D CB -0.432 40.562 40.800 0.323 0.000 0.983 81 D HN 0.143 nan 8.370 nan 0.000 0.453 82 F N 1.409 121.118 119.950 -0.401 0.000 2.091 82 F HA -0.243 4.284 4.527 -0.000 0.000 0.299 82 F C 2.089 177.581 175.800 -0.513 0.000 1.103 82 F CA 1.161 58.579 58.000 -0.969 0.000 1.228 82 F CB -0.401 37.942 39.000 -1.096 0.000 0.984 82 F HN -0.175 nan 8.300 nan 0.000 0.477 83 V N 0.745 120.410 119.914 -0.415 0.000 2.307 83 V HA -0.292 3.827 4.120 -0.000 0.000 0.245 83 V C 2.202 178.135 176.094 -0.269 0.000 1.045 83 V CA 2.106 64.181 62.300 -0.374 0.000 1.024 83 V CB -0.876 30.837 31.823 -0.182 0.000 0.651 83 V HN 0.359 nan 8.190 nan 0.000 0.449 84 N N 0.385 118.993 118.700 -0.152 0.000 2.364 84 N HA -0.162 4.578 4.740 -0.000 0.000 0.183 84 N C 1.377 176.840 175.510 -0.078 0.000 1.022 84 N CA 1.331 54.331 53.050 -0.084 0.000 0.883 84 N CB -0.270 38.201 38.487 -0.028 0.000 0.965 84 N HN 0.510 nan 8.380 nan 0.000 0.438 85 D N 0.570 120.901 120.400 -0.115 0.000 2.277 85 D HA 0.043 4.682 4.640 -0.000 0.000 0.208 85 D C 1.795 178.026 176.300 -0.116 0.000 0.962 85 D CA 0.366 54.332 54.000 -0.057 0.000 0.865 85 D CB 0.144 40.973 40.800 0.048 0.000 0.939 85 D HN 0.357 nan 8.370 nan 0.000 0.510 86 I N 0.014 120.449 120.570 -0.224 0.000 3.419 86 I HA -0.029 4.141 4.170 -0.000 0.000 0.286 86 I C 1.730 177.801 176.117 -0.077 0.000 1.268 86 I CA 0.322 61.524 61.300 -0.162 0.000 1.414 86 I CB 0.222 38.081 38.000 -0.235 0.000 1.074 86 I HN -0.095 nan 8.210 nan 0.000 0.457 87 L N -0.331 120.845 121.223 -0.079 0.000 2.515 87 L HA 0.068 4.408 4.340 -0.000 0.000 0.223 87 L C 2.540 179.397 176.870 -0.022 0.000 1.079 87 L CA 0.465 55.280 54.840 -0.042 0.000 0.857 87 L CB -0.246 41.784 42.059 -0.049 0.000 1.050 87 L HN 0.201 nan 8.230 nan 0.000 0.476 88 S N -0.771 114.915 115.700 -0.022 0.000 2.428 88 S HA -0.027 4.443 4.470 -0.000 0.000 0.230 88 S C 0.886 175.481 174.600 -0.009 0.000 1.014 88 S CA 0.438 58.633 58.200 -0.009 0.000 0.957 88 S CB -0.090 63.109 63.200 -0.001 0.000 0.784 88 S HN 0.079 nan 8.310 nan 0.000 0.499 89 K N 2.259 122.646 120.400 -0.021 0.000 2.293 89 K HA 0.347 4.667 4.320 -0.000 0.000 0.267 89 K C 0.865 177.462 176.600 -0.006 0.000 1.010 89 K CA -0.570 55.694 56.287 -0.039 0.000 0.875 89 K CB 1.453 33.902 32.500 -0.085 0.000 1.106 89 K HN 0.348 nan 8.250 nan 0.000 0.450 90 K N 2.605 123.028 120.400 0.038 0.000 2.160 90 K HA -0.152 4.168 4.320 -0.000 0.000 0.206 90 K C 0.080 176.809 176.600 0.215 0.000 1.047 90 K CA 1.274 57.630 56.287 0.115 0.000 0.930 90 K CB -0.351 32.235 32.500 0.142 0.000 0.720 90 K HN 0.460 nan 8.250 nan 0.000 0.450 91 F N -1.069 118.905 119.950 0.040 0.000 2.588 91 F HA 0.566 5.093 4.527 -0.000 0.000 0.314 91 F C -1.466 174.373 175.800 0.064 0.000 1.134 91 F CA -1.446 56.589 58.000 0.057 0.000 0.961 91 F CB 1.650 40.677 39.000 0.045 0.000 1.239 91 F HN -0.318 nan 8.300 nan 0.000 0.448 92 V N 2.796 122.750 119.914 0.067 0.000 2.483 92 V HA 0.472 4.592 4.120 -0.000 0.000 0.295 92 V C -0.228 175.916 176.094 0.084 0.000 1.035 92 V CA -0.535 61.753 62.300 -0.020 0.000 0.896 92 V CB 2.047 33.881 31.823 0.019 0.000 0.986 92 V HN 0.935 nan 8.190 nan 0.000 0.447 93 T N 6.449 121.059 114.554 0.093 0.000 2.728 93 T HA 0.463 4.813 4.350 -0.000 0.000 0.296 93 T C -0.262 174.615 174.700 0.294 0.000 0.940 93 T CA -0.060 62.193 62.100 0.254 0.000 1.013 93 T CB 0.714 69.731 68.868 0.248 0.000 0.912 93 T HN 0.454 nan 8.240 nan 0.000 0.484 94 L N 3.081 124.481 121.223 0.295 0.000 2.399 94 L HA 0.484 4.824 4.340 -0.000 0.000 0.266 94 L C 0.263 177.426 176.870 0.489 0.000 1.114 94 L CA -0.362 54.658 54.840 0.300 0.000 0.804 94 L CB 0.918 43.118 42.059 0.235 0.000 1.146 94 L HN 0.613 nan 8.230 nan 0.000 0.451 95 E N 3.123 123.580 120.200 0.428 0.000 2.191 95 E HA 0.135 4.485 4.350 -0.000 0.000 0.263 95 E C -1.985 174.766 176.600 0.253 0.000 0.881 95 E CA -0.756 55.818 56.400 0.291 0.000 0.757 95 E CB 1.178 31.064 29.700 0.310 0.000 1.147 95 E HN 0.568 nan 8.360 nan 0.000 0.414 96 Y N 4.345 124.627 120.300 -0.030 0.000 2.434 96 Y HA 0.238 4.788 4.550 -0.000 0.000 0.341 96 Y C -0.795 174.971 175.900 -0.223 0.000 0.965 96 Y CA -0.793 57.216 58.100 -0.152 0.000 1.205 96 Y CB 0.919 39.202 38.460 -0.295 0.000 1.121 96 Y HN 0.568 nan 8.280 nan 0.000 0.507 97 Q N 4.462 124.092 119.800 -0.283 0.000 2.333 97 Q HA 0.632 4.972 4.340 -0.000 0.000 0.267 97 Q C -0.918 174.701 176.000 -0.637 0.000 1.012 97 Q CA -0.511 55.042 55.803 -0.416 0.000 0.824 97 Q CB 1.474 30.064 28.738 -0.247 0.000 1.290 97 Q HN 0.782 nan 8.270 nan 0.000 0.449 98 T N -0.842 113.202 114.554 -0.849 0.000 2.778 98 T HA 0.309 4.659 4.350 -0.000 0.000 0.293 98 T C 0.544 174.886 174.700 -0.596 0.000 1.144 98 T CA -0.715 60.873 62.100 -0.853 0.000 1.010 98 T CB 1.000 69.030 68.868 -1.397 0.000 1.325 98 T HN 0.607 nan 8.240 nan 0.000 0.515 99 E N 0.043 119.973 120.200 -0.450 0.000 2.118 99 E HA -0.098 4.252 4.350 -0.000 0.000 0.195 99 E C 1.850 178.289 176.600 -0.268 0.000 0.992 99 E CA 1.833 58.060 56.400 -0.288 0.000 0.804 99 E CB -0.491 29.084 29.700 -0.209 0.000 0.741 99 E HN 0.727 nan 8.360 nan 0.000 0.458 100 I N -2.033 118.331 120.570 -0.344 0.000 2.867 100 I HA 0.139 4.309 4.170 -0.000 0.000 0.265 100 I C 0.508 176.547 176.117 -0.130 0.000 1.162 100 I CA -0.152 61.030 61.300 -0.196 0.000 1.471 100 I CB 0.212 38.161 38.000 -0.086 0.000 1.123 100 I HN -0.114 nan 8.210 nan 0.000 0.440 101 F N 0.279 120.093 119.950 -0.227 0.000 2.626 101 F HA 0.641 5.168 4.527 -0.000 0.000 0.311 101 F C -0.582 175.038 175.800 -0.300 0.000 1.088 101 F CA -1.296 56.559 58.000 -0.241 0.000 0.949 101 F CB 1.270 40.109 39.000 -0.270 0.000 1.322 101 F HN -0.144 nan 8.300 nan 0.000 0.461 102 Q N 3.042 122.883 119.800 0.067 0.000 3.064 102 Q HA 0.504 4.844 4.340 -0.000 0.000 0.258 102 Q C -1.382 174.493 176.000 -0.208 0.000 0.972 102 Q CA -0.582 55.158 55.803 -0.105 0.000 0.761 102 Q CB 1.503 30.168 28.738 -0.121 0.000 1.281 102 Q HN 0.816 nan 8.270 nan 0.000 0.455 103 V N -0.681 119.138 119.914 -0.158 0.000 3.134 103 V HA 0.650 4.770 4.120 -0.000 0.000 0.313 103 V C -0.796 175.137 176.094 -0.268 0.000 1.069 103 V CA -0.428 61.777 62.300 -0.159 0.000 1.048 103 V CB 0.785 32.548 31.823 -0.101 0.000 1.119 103 V HN 0.397 nan 8.190 nan 0.000 0.461 104 Y N 0.048 120.464 120.300 0.193 0.000 2.576 104 Y HA 0.849 5.398 4.550 -0.000 0.000 0.346 104 Y C 0.249 176.450 175.900 0.501 0.000 1.018 104 Y CA -0.394 57.829 58.100 0.205 0.000 1.050 104 Y CB 2.249 40.539 38.460 -0.282 0.000 1.280 104 Y HN 1.039 nan 8.280 nan 0.000 0.474 105 A N 0.610 123.842 122.820 0.687 0.000 2.401 105 A HA 0.646 4.966 4.320 -0.000 0.000 0.310 105 A C -1.444 176.425 177.584 0.475 0.000 1.075 105 A CA -0.789 51.519 52.037 0.452 0.000 0.746 105 A CB 0.867 19.933 19.000 0.110 0.000 1.277 105 A HN 0.690 nan 8.150 nan 0.000 0.425 106 D N 2.522 123.127 120.400 0.342 0.000 2.540 106 D HA 0.356 4.996 4.640 -0.000 0.000 0.251 106 D C -0.002 176.429 176.300 0.219 0.000 1.159 106 D CA 0.250 54.451 54.000 0.335 0.000 0.974 106 D CB 0.358 41.244 40.800 0.144 0.000 0.996 106 D HN 0.444 nan 8.370 nan 0.000 0.512 107 L N 0.620 121.958 121.223 0.192 0.000 2.464 107 L HA 0.534 4.874 4.340 -0.000 0.000 0.264 107 L C 0.658 177.694 176.870 0.276 0.000 1.199 107 L CA -0.484 54.441 54.840 0.141 0.000 0.818 107 L CB 0.662 42.622 42.059 -0.164 0.000 1.102 107 L HN 0.157 nan 8.230 nan 0.000 0.473 108 A N 2.747 125.768 122.820 0.335 0.000 2.375 108 A HA 0.379 4.699 4.320 -0.000 0.000 0.295 108 A C -0.619 177.169 177.584 0.340 0.000 1.066 108 A CA -0.583 51.637 52.037 0.305 0.000 0.722 108 A CB 1.314 20.421 19.000 0.178 0.000 1.206 108 A HN 0.606 nan 8.150 nan 0.000 0.435 109 L N 3.202 124.583 121.223 0.263 0.000 2.737 109 L HA 0.078 4.417 4.340 -0.000 0.000 0.275 109 L C 1.085 177.900 176.870 -0.092 0.000 1.179 109 L CA 1.184 56.005 54.840 -0.033 0.000 0.970 109 L CB 0.392 42.407 42.059 -0.074 0.000 1.268 109 L HN 0.934 nan 8.230 nan 0.000 0.485 110 A N 4.813 127.522 122.820 -0.185 0.000 1.871 110 A HA 0.045 4.364 4.320 -0.000 0.000 0.211 110 A C 0.349 177.852 177.584 -0.135 0.000 1.207 110 A CA 0.830 52.797 52.037 -0.116 0.000 0.620 110 A CB 0.059 19.011 19.000 -0.080 0.000 0.860 110 A HN 0.777 nan 8.150 nan 0.000 0.450 111 D N -1.874 118.410 120.400 -0.193 0.000 2.688 111 D HA 0.359 4.999 4.640 -0.000 0.000 0.210 111 D C -1.663 174.537 176.300 -0.168 0.000 1.333 111 D CA -0.171 53.743 54.000 -0.143 0.000 0.920 111 D CB 1.499 42.242 40.800 -0.095 0.000 1.554 111 D HN 0.177 nan 8.370 nan 0.000 0.579 112 V N 3.360 123.191 119.914 -0.137 0.000 2.547 112 V HA 0.820 4.940 4.120 -0.000 0.000 0.299 112 V C -0.334 175.736 176.094 -0.041 0.000 1.040 112 V CA -0.047 62.192 62.300 -0.102 0.000 0.913 112 V CB 1.821 33.579 31.823 -0.107 0.000 0.992 112 V HN 0.764 nan 8.190 nan 0.000 0.449 113 T N 3.433 117.983 114.554 -0.007 0.000 2.823 113 T HA 0.569 4.918 4.350 -0.000 0.000 0.279 113 T C -0.705 174.041 174.700 0.076 0.000 0.998 113 T CA -0.751 61.363 62.100 0.022 0.000 0.994 113 T CB 1.434 70.309 68.868 0.012 0.000 0.960 113 T HN 0.716 nan 8.240 nan 0.000 0.448 114 K N 2.596 123.054 120.400 0.097 0.000 2.450 114 K HA 0.554 4.873 4.320 -0.000 0.000 0.257 114 K C -0.567 176.111 176.600 0.129 0.000 0.953 114 K CA -0.505 55.896 56.287 0.190 0.000 0.844 114 K CB 1.231 33.862 32.500 0.219 0.000 1.103 114 K HN 0.970 nan 8.250 nan 0.000 0.429 115 T N -0.249 114.352 114.554 0.079 0.000 2.916 115 T HA 0.342 4.691 4.350 -0.000 0.000 0.292 115 T C 0.249 174.738 174.700 -0.352 0.000 1.064 115 T CA -0.885 61.161 62.100 -0.090 0.000 1.011 115 T CB 1.568 70.368 68.868 -0.114 0.000 1.152 115 T HN 0.547 nan 8.240 nan 0.000 0.510 116 E N 0.145 120.083 120.200 -0.437 0.000 2.370 116 E HA 0.223 4.573 4.350 -0.000 0.000 0.194 116 E C 0.583 176.612 176.600 -0.951 0.000 1.057 116 E CA -0.491 55.414 56.400 -0.825 0.000 1.011 116 E CB -0.005 29.503 29.700 -0.319 0.000 1.132 116 E HN 0.809 nan 8.360 nan 0.000 0.450 117 G N 1.169 109.501 108.800 -0.779 0.000 2.807 117 G HA2 0.188 4.148 3.960 -0.000 0.000 0.316 117 G HA3 0.188 4.148 3.960 -0.000 0.000 0.316 117 G C -0.635 173.931 174.900 -0.556 0.000 0.900 117 G CA -0.269 44.525 45.100 -0.509 0.000 1.499 117 G HN 0.123 nan 8.290 nan 0.000 0.484 118 Y N 0.985 121.156 120.300 -0.216 0.000 2.320 118 Y HA 0.474 5.023 4.550 -0.000 0.000 0.324 118 Y C 1.470 177.284 175.900 -0.143 0.000 1.190 118 Y CA -0.369 57.581 58.100 -0.251 0.000 1.215 118 Y CB 1.858 40.139 38.460 -0.298 0.000 1.221 118 Y HN 0.444 nan 8.280 nan 0.000 0.486 119 G N 1.824 110.657 108.800 0.056 0.000 2.964 119 G HA2 0.202 4.162 3.960 -0.000 0.000 0.191 119 G HA3 0.202 4.162 3.960 -0.000 0.000 0.191 119 G C -0.601 174.319 174.900 0.033 0.000 1.978 119 G CA -0.476 44.640 45.100 0.026 0.000 0.861 119 G HN 0.423 nan 8.290 nan 0.000 0.584 120 K N 1.249 121.668 120.400 0.032 0.000 2.244 120 K HA 0.271 4.591 4.320 -0.000 0.000 0.260 120 K C -0.614 176.002 176.600 0.028 0.000 0.951 120 K CA -0.571 55.736 56.287 0.033 0.000 0.826 120 K CB 1.368 33.892 32.500 0.040 0.000 1.108 120 K HN 0.405 nan 8.250 nan 0.000 0.433 121 N N 1.368 120.079 118.700 0.020 0.000 2.747 121 N HA -0.184 4.556 4.740 -0.000 0.000 0.249 121 N C 0.366 175.860 175.510 -0.027 0.000 1.107 121 N CA 1.187 54.243 53.050 0.011 0.000 0.707 121 N CB -1.202 37.303 38.487 0.030 0.000 1.054 121 N HN 1.140 nan 8.380 nan 0.000 0.555 122 G N -0.634 108.123 108.800 -0.072 0.000 2.246 122 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.273 122 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.273 122 G C 0.183 174.942 174.900 -0.236 0.000 1.055 122 G CA 0.856 45.798 45.100 -0.263 0.000 0.851 122 G HN 0.676 nan 8.290 nan 0.000 0.500 123 T N -0.502 114.027 114.554 -0.042 0.000 2.918 123 T HA 0.562 4.912 4.350 -0.000 0.000 0.302 123 T C 0.194 174.955 174.700 0.101 0.000 1.045 123 T CA 0.026 62.157 62.100 0.051 0.000 1.114 123 T CB 0.132 69.008 68.868 0.012 0.000 0.965 123 T HN 0.243 nan 8.240 nan 0.000 0.540 124 F N 2.078 121.999 119.950 -0.049 0.000 2.469 124 F HA 0.502 5.029 4.527 -0.000 0.000 0.332 124 F C 0.651 176.425 175.800 -0.044 0.000 1.103 124 F CA -0.841 57.166 58.000 0.013 0.000 0.979 124 F CB 2.091 41.089 39.000 -0.003 0.000 1.137 124 F HN 0.414 nan 8.300 nan 0.000 0.463 125 S N 3.411 119.198 115.700 0.145 0.000 2.745 125 S HA 0.460 4.930 4.470 -0.000 0.000 0.283 125 S C -1.090 173.564 174.600 0.091 0.000 1.170 125 S CA -0.557 57.693 58.200 0.084 0.000 1.119 125 S CB 0.118 63.338 63.200 0.033 0.000 1.035 125 S HN 0.571 nan 8.310 nan 0.000 0.483 126 E N 2.784 123.050 120.200 0.109 0.000 2.393 126 E HA 0.418 4.768 4.350 -0.000 0.000 0.273 126 E C -1.142 175.498 176.600 0.065 0.000 0.918 126 E CA -0.901 55.553 56.400 0.090 0.000 0.773 126 E CB 1.570 31.346 29.700 0.127 0.000 1.275 126 E HN 0.489 nan 8.360 nan 0.000 0.451 127 K N 1.089 121.508 120.400 0.031 0.000 2.213 127 K HA 0.546 4.865 4.320 -0.000 0.000 0.270 127 K C -0.346 176.235 176.600 -0.032 0.000 1.002 127 K CA -0.453 55.835 56.287 0.002 0.000 0.868 127 K CB 1.492 33.984 32.500 -0.014 0.000 1.093 127 K HN 0.395 nan 8.250 nan 0.000 0.454 128 I N 2.452 122.983 120.570 -0.064 0.000 2.389 128 I HA 0.248 4.418 4.170 -0.000 0.000 0.288 128 I C -0.891 175.097 176.117 -0.214 0.000 0.999 128 I CA -0.198 61.004 61.300 -0.164 0.000 1.129 128 I CB 1.540 39.461 38.000 -0.133 0.000 1.288 128 I HN 0.546 nan 8.210 nan 0.000 0.444 129 T N 6.788 121.169 114.554 -0.289 0.000 2.895 129 T HA 0.560 4.910 4.350 -0.000 0.000 0.283 129 T C -0.832 173.660 174.700 -0.346 0.000 1.014 129 T CA -0.244 61.734 62.100 -0.203 0.000 1.037 129 T CB 1.091 69.882 68.868 -0.129 0.000 1.006 129 T HN 0.282 nan 8.240 nan 0.000 0.468 130 F N 0.761 120.710 119.950 -0.001 0.000 2.556 130 F HA 0.340 4.867 4.527 -0.000 0.000 0.314 130 F C 0.079 175.882 175.800 0.005 0.000 1.106 130 F CA -1.092 56.926 58.000 0.031 0.000 0.911 130 F CB 1.913 40.973 39.000 0.099 0.000 1.190 130 F HN 0.417 nan 8.300 nan 0.000 0.448 131 D N 3.612 124.139 120.400 0.212 0.000 2.210 131 D HA 0.301 4.941 4.640 -0.000 0.000 0.249 131 D C -0.121 176.234 176.300 0.093 0.000 1.078 131 D CA -0.078 53.984 54.000 0.102 0.000 0.875 131 D CB 1.785 42.622 40.800 0.062 0.000 1.175 131 D HN 0.161 nan 8.370 nan 0.000 0.440 132 I N 3.637 124.221 120.570 0.023 0.000 2.396 132 I HA 0.103 4.273 4.170 -0.000 0.000 0.289 132 I C 1.472 177.558 176.117 -0.051 0.000 1.056 132 I CA -0.010 61.275 61.300 -0.026 0.000 1.365 132 I CB 0.897 38.849 38.000 -0.080 0.000 1.407 132 I HN 0.341 nan 8.210 nan 0.000 0.509 133 I N 4.250 124.781 120.570 -0.066 0.000 2.522 133 I HA 0.007 4.176 4.170 -0.000 0.000 0.240 133 I C 0.568 176.581 176.117 -0.174 0.000 1.078 133 I CA 1.040 62.258 61.300 -0.137 0.000 1.422 133 I CB 0.163 38.036 38.000 -0.211 0.000 1.188 133 I HN 0.502 nan 8.210 nan 0.000 0.442 134 T N 2.248 116.705 114.554 -0.162 0.000 2.881 134 T HA 0.266 4.616 4.350 -0.000 0.000 0.291 134 T C -0.544 174.113 174.700 -0.071 0.000 0.990 134 T CA -0.634 61.360 62.100 -0.176 0.000 0.976 134 T CB 1.941 70.620 68.868 -0.315 0.000 0.970 134 T HN -0.018 nan 8.240 nan 0.000 0.438 135 K N 2.838 123.161 120.400 -0.130 0.000 2.240 135 K HA 0.279 4.599 4.320 -0.000 0.000 0.271 135 K C -0.824 175.711 176.600 -0.109 0.000 1.018 135 K CA -0.646 55.451 56.287 -0.317 0.000 0.874 135 K CB 0.648 32.849 32.500 -0.499 0.000 1.098 135 K HN 0.809 nan 8.250 nan 0.000 0.458 136 W N 3.703 125.171 121.300 0.279 0.000 3.118 136 W HA -0.277 4.383 4.660 -0.000 0.000 0.444 136 W C -0.584 176.168 176.519 0.388 0.000 1.843 136 W CA -0.049 57.451 57.345 0.259 0.000 0.467 136 W CB -1.788 27.722 29.460 0.083 0.000 2.860 136 W HN 0.570 nan 8.180 nan 0.000 0.433 137 Y N 0.572 121.191 120.300 0.531 0.000 2.433 137 Y HA 0.747 5.297 4.550 -0.000 0.000 0.337 137 Y C 0.009 176.205 175.900 0.494 0.000 1.026 137 Y CA -1.163 57.228 58.100 0.485 0.000 1.037 137 Y CB 1.183 39.996 38.460 0.589 0.000 1.245 137 Y HN 0.253 nan 8.280 nan 0.000 0.443 138 T N 0.637 115.379 114.554 0.312 0.000 2.856 138 T HA 0.277 4.627 4.350 -0.000 0.000 0.292 138 T C -1.202 173.658 174.700 0.266 0.000 0.980 138 T CA -0.333 61.924 62.100 0.262 0.000 1.091 138 T CB 0.834 69.818 68.868 0.193 0.000 0.936 138 T HN 0.709 nan 8.240 nan 0.000 0.503 139 Y N 2.172 122.565 120.300 0.155 0.000 2.491 139 Y HA 0.411 4.961 4.550 -0.000 0.000 0.334 139 Y C 0.044 176.001 175.900 0.095 0.000 0.969 139 Y CA -0.866 57.249 58.100 0.025 0.000 1.241 139 Y CB 0.455 38.742 38.460 -0.289 0.000 1.105 139 Y HN 0.798 nan 8.280 nan 0.000 0.503 140 E N 2.803 122.932 120.200 -0.118 0.000 2.244 140 E HA 0.233 4.583 4.350 -0.000 0.000 0.266 140 E C -1.162 175.357 176.600 -0.136 0.000 0.914 140 E CA -1.395 54.972 56.400 -0.056 0.000 0.794 140 E CB 1.341 31.049 29.700 0.013 0.000 1.210 140 E HN 0.388 nan 8.360 nan 0.000 0.414 141 N N 2.138 120.814 118.700 -0.041 0.000 2.414 141 N HA 0.128 4.868 4.740 -0.000 0.000 0.256 141 N C -1.357 174.191 175.510 0.062 0.000 1.029 141 N CA -0.274 52.779 53.050 0.005 0.000 0.948 141 N CB 0.510 39.015 38.487 0.030 0.000 1.102 141 N HN 0.341 nan 8.380 nan 0.000 0.496 142 L N 3.912 125.220 121.223 0.142 0.000 2.264 142 L HA 0.510 4.850 4.340 -0.000 0.000 0.289 142 L C -0.762 176.305 176.870 0.329 0.000 1.044 142 L CA 0.050 55.014 54.840 0.207 0.000 0.807 142 L CB 0.462 42.661 42.059 0.234 0.000 1.192 142 L HN 0.553 nan 8.230 nan 0.000 0.425 143 T N 4.387 119.020 114.554 0.132 0.000 2.907 143 T HA 0.422 4.772 4.350 -0.000 0.000 0.292 143 T C -0.206 174.219 174.700 -0.458 0.000 1.043 143 T CA -0.454 61.592 62.100 -0.091 0.000 1.003 143 T CB 1.493 70.251 68.868 -0.182 0.000 1.084 143 T HN 0.393 nan 8.240 nan 0.000 0.483 144 F N 0.366 119.584 119.950 -1.220 0.000 2.485 144 F HA 0.651 5.178 4.527 -0.000 0.000 0.327 144 F C -0.339 175.117 175.800 -0.573 0.000 1.203 144 F CA -0.811 56.429 58.000 -1.266 0.000 1.295 144 F CB -0.117 37.800 39.000 -1.806 0.000 1.191 144 F HN 0.352 nan 8.300 nan 0.000 0.588 145 D N 0.558 120.723 120.400 -0.392 0.000 2.350 145 D HA 0.438 5.078 4.640 -0.000 0.000 0.245 145 D C -1.150 175.075 176.300 -0.125 0.000 1.036 145 D CA -0.759 53.052 54.000 -0.315 0.000 0.848 145 D CB 1.738 42.427 40.800 -0.185 0.000 1.307 145 D HN 0.458 nan 8.370 nan 0.000 0.469 146 K N 1.144 121.460 120.400 -0.139 0.000 2.123 146 K HA 0.535 4.855 4.320 -0.000 0.000 0.259 146 K C -1.087 175.493 176.600 -0.035 0.000 0.960 146 K CA -0.621 55.654 56.287 -0.019 0.000 0.872 146 K CB 0.833 33.331 32.500 -0.004 0.000 1.079 146 K HN 0.334 nan 8.250 nan 0.000 0.440 147 I N 3.576 124.138 120.570 -0.014 0.000 2.354 147 I HA 0.321 4.491 4.170 -0.000 0.000 0.292 147 I C -0.289 175.813 176.117 -0.025 0.000 0.989 147 I CA -0.524 60.760 61.300 -0.026 0.000 1.188 147 I CB 1.293 39.276 38.000 -0.028 0.000 1.342 147 I HN 0.586 nan 8.210 nan 0.000 0.457 148 Q N 3.858 123.641 119.800 -0.029 0.000 2.309 148 Q HA 0.377 4.717 4.340 -0.000 0.000 0.264 148 Q C -0.515 175.467 176.000 -0.029 0.000 1.008 148 Q CA -0.978 54.812 55.803 -0.022 0.000 0.853 148 Q CB 2.173 30.902 28.738 -0.015 0.000 1.314 148 Q HN 0.394 nan 8.270 nan 0.000 0.448 149 N N 0.786 119.472 118.700 -0.024 0.000 2.483 149 N HA 0.098 4.838 4.740 -0.000 0.000 0.264 149 N C -0.161 175.356 175.510 0.012 0.000 1.197 149 N CA 0.252 53.279 53.050 -0.039 0.000 0.927 149 N CB 0.889 39.377 38.487 0.001 0.000 1.065 149 N HN 0.696 nan 8.380 nan 0.000 0.461 150 G N 1.589 110.391 108.800 0.002 0.000 2.527 150 G HA2 0.095 4.055 3.960 -0.000 0.000 0.248 150 G HA3 0.095 4.055 3.960 -0.000 0.000 0.248 150 G C -0.002 174.970 174.900 0.121 0.000 1.231 150 G CA -0.423 44.705 45.100 0.046 0.000 0.838 150 G HN 0.463 nan 8.290 nan 0.000 0.570 151 K N -0.129 120.324 120.400 0.088 0.000 2.295 151 K HA 0.234 4.554 4.320 -0.000 0.000 0.270 151 K C -0.100 176.557 176.600 0.095 0.000 1.011 151 K CA -0.385 55.954 56.287 0.087 0.000 0.953 151 K CB 1.354 33.881 32.500 0.044 0.000 0.956 151 K HN 0.172 nan 8.250 nan 0.000 0.477 152 V N 4.501 124.450 119.914 0.059 0.000 2.461 152 V HA 0.269 4.389 4.120 -0.000 0.000 0.275 152 V C 0.123 176.215 176.094 -0.004 0.000 1.047 152 V CA -0.396 61.911 62.300 0.012 0.000 0.955 152 V CB 0.269 32.038 31.823 -0.091 0.000 0.988 152 V HN 0.536 nan 8.190 nan 0.000 0.471 153 I N 3.356 123.925 120.570 -0.003 0.000 2.545 153 I HA 0.644 4.814 4.170 -0.000 0.000 0.292 153 I C 0.440 176.546 176.117 -0.019 0.000 1.040 153 I CA -0.761 60.535 61.300 -0.007 0.000 1.068 153 I CB 1.948 39.950 38.000 0.002 0.000 1.251 153 I HN 0.642 nan 8.210 nan 0.000 0.424 154 A N 4.079 126.887 122.820 -0.019 0.000 2.451 154 A HA 0.528 4.848 4.320 -0.000 0.000 0.266 154 A C 1.202 178.778 177.584 -0.013 0.000 1.119 154 A CA 0.762 52.787 52.037 -0.020 0.000 0.786 154 A CB -0.431 18.560 19.000 -0.015 0.000 1.061 154 A HN 1.288 nan 8.150 nan 0.000 0.503 155 G N 1.803 110.594 108.800 -0.016 0.000 2.336 155 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.233 155 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.233 155 G C 1.082 175.980 174.900 -0.003 0.000 1.053 155 G CA 0.754 45.850 45.100 -0.006 0.000 0.625 155 G HN 0.592 nan 8.290 nan 0.000 0.511 156 M N 0.768 120.363 119.600 -0.008 0.000 2.394 156 M HA 0.190 4.670 4.480 -0.000 0.000 0.266 156 M C 1.132 177.426 176.300 -0.011 0.000 1.098 156 M CA 0.950 56.247 55.300 -0.005 0.000 1.149 156 M CB 0.124 32.724 32.600 -0.002 0.000 1.369 156 M HN 0.243 nan 8.290 nan 0.000 0.450 157 S N 0.567 116.250 115.700 -0.027 0.000 2.713 157 S HA 0.242 4.712 4.470 -0.000 0.000 0.283 157 S C 0.022 174.533 174.600 -0.147 0.000 1.161 157 S CA -0.715 57.458 58.200 -0.045 0.000 0.999 157 S CB 1.625 64.814 63.200 -0.019 0.000 1.039 157 S HN 0.130 nan 8.310 nan 0.000 0.548 158 K N 2.111 122.374 120.400 -0.228 0.000 2.219 158 K HA 0.413 4.733 4.320 -0.000 0.000 0.280 158 K C -0.986 175.330 176.600 -0.473 0.000 1.104 158 K CA -0.120 55.833 56.287 -0.556 0.000 0.925 158 K CB -0.686 31.368 32.500 -0.743 0.000 1.261 158 K HN 0.558 nan 8.250 nan 0.000 0.445 159 I N 0.158 120.432 120.570 -0.494 0.000 2.913 159 I HA 0.318 4.488 4.170 -0.000 0.000 0.302 159 I C -1.431 174.469 176.117 -0.362 0.000 1.246 159 I CA -1.243 59.848 61.300 -0.347 0.000 1.010 159 I CB 1.424 39.320 38.000 -0.172 0.000 1.259 159 I HN 0.206 nan 8.210 nan 0.000 0.434 160 Y N 3.138 123.415 120.300 -0.039 0.000 2.804 160 Y HA 0.736 5.286 4.550 -0.000 0.000 0.330 160 Y C 0.813 176.711 175.900 -0.003 0.000 1.092 160 Y CA -0.376 57.735 58.100 0.019 0.000 1.315 160 Y CB 1.113 39.590 38.460 0.028 0.000 1.188 160 Y HN 0.831 nan 8.280 nan 0.000 0.512 161 G N -0.032 108.821 108.800 0.088 0.000 3.016 161 G HA2 0.608 4.568 3.960 -0.000 0.000 0.270 161 G HA3 0.608 4.568 3.960 -0.000 0.000 0.270 161 G C 0.411 175.336 174.900 0.041 0.000 1.352 161 G CA -0.285 44.843 45.100 0.047 0.000 1.060 161 G HN 0.876 nan 8.290 nan 0.000 0.538 162 G N -0.740 108.074 108.800 0.022 0.000 2.583 162 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.292 162 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.292 162 G C 0.759 175.671 174.900 0.019 0.000 1.203 162 G CA 1.294 46.404 45.100 0.016 0.000 0.987 162 G HN 2.092 nan 8.290 nan 0.000 0.554 163 T N -0.137 114.428 114.554 0.018 0.000 2.902 163 T HA 0.608 4.958 4.350 -0.000 0.000 0.301 163 T C 0.694 175.406 174.700 0.021 0.000 1.012 163 T CA 0.685 62.794 62.100 0.015 0.000 1.151 163 T CB 1.191 70.066 68.868 0.011 0.000 0.946 163 T HN 2.173 nan 8.240 nan 0.000 0.542 164 A N 4.864 127.692 122.820 0.014 0.000 2.498 164 A HA 0.470 4.790 4.320 -0.000 0.000 0.239 164 A C -0.857 176.732 177.584 0.008 0.000 1.068 164 A CA -1.205 50.838 52.037 0.011 0.000 0.766 164 A CB -0.526 18.476 19.000 0.002 0.000 1.003 164 A HN 0.859 nan 8.150 nan 0.000 0.497 165 P HA 0.423 nan 4.420 nan 0.000 0.211 165 P C 0.281 177.594 177.300 0.022 0.000 1.856 165 P CA 0.668 63.765 63.100 -0.006 0.000 0.962 165 P CB -0.309 31.371 31.700 -0.033 0.000 1.785 166 G N 1.501 110.343 108.800 0.070 0.000 2.733 166 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.686 166 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.686 166 G C -1.014 173.998 174.900 0.186 0.000 1.373 166 G CA -0.650 44.546 45.100 0.161 0.000 0.838 166 G HN 0.838 nan 8.290 nan 0.000 0.588 167 N N -1.173 117.628 118.700 0.169 0.000 2.452 167 N HA 0.633 5.373 4.740 -0.000 0.000 0.277 167 N C -0.901 174.646 175.510 0.062 0.000 1.078 167 N CA -0.834 52.272 53.050 0.094 0.000 0.947 167 N CB 1.491 39.997 38.487 0.031 0.000 1.655 167 N HN 1.550 nan 8.380 nan 0.000 0.490 168 Y N -0.152 120.073 120.300 -0.125 0.000 2.338 168 Y HA 0.614 5.164 4.550 -0.000 0.000 0.333 168 Y C -1.186 174.608 175.900 -0.176 0.000 0.968 168 Y CA -1.000 56.956 58.100 -0.240 0.000 1.123 168 Y CB 1.642 39.807 38.460 -0.491 0.000 1.165 168 Y HN 0.275 nan 8.280 nan 0.000 0.452 169 K N 4.406 124.767 120.400 -0.066 0.000 2.156 169 K HA 0.255 4.575 4.320 -0.000 0.000 0.271 169 K C -1.518 175.088 176.600 0.010 0.000 0.995 169 K CA -0.844 55.420 56.287 -0.038 0.000 0.890 169 K CB 1.618 34.124 32.500 0.010 0.000 1.073 169 K HN 0.772 nan 8.250 nan 0.000 0.454 170 Y N 2.733 123.060 120.300 0.045 0.000 2.539 170 Y HA 0.169 4.719 4.550 -0.000 0.000 0.352 170 Y C 0.566 176.496 175.900 0.050 0.000 1.004 170 Y CA -0.198 57.959 58.100 0.096 0.000 1.278 170 Y CB 0.060 38.566 38.460 0.077 0.000 1.136 170 Y HN 0.354 nan 8.280 nan 0.000 0.528 171 I N 2.001 122.664 120.570 0.155 0.000 3.205 171 I HA 0.425 4.595 4.170 -0.000 0.000 0.310 171 I C -0.388 175.777 176.117 0.080 0.000 1.089 171 I CA -1.542 59.814 61.300 0.093 0.000 1.023 171 I CB 1.152 39.184 38.000 0.054 0.000 1.269 171 I HN 0.178 nan 8.210 nan 0.000 0.512 172 K N 1.216 121.646 120.400 0.050 0.000 2.300 172 K HA 0.540 4.860 4.320 -0.000 0.000 0.264 172 K C 0.232 176.845 176.600 0.022 0.000 1.083 172 K CA 0.562 56.871 56.287 0.037 0.000 0.958 172 K CB 0.302 32.820 32.500 0.029 0.000 1.318 172 K HN 0.777 nan 8.250 nan 0.000 0.448 173 G N 1.831 110.639 108.800 0.014 0.000 2.490 173 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.214 173 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.214 173 G C 1.071 175.968 174.900 -0.004 0.000 1.151 173 G CA 0.510 45.612 45.100 0.002 0.000 0.684 173 G HN 0.618 nan 8.290 nan 0.000 0.518 174 T N -0.649 113.906 114.554 0.003 0.000 2.937 174 T HA 0.321 4.671 4.350 -0.000 0.000 0.260 174 T C 1.986 176.682 174.700 -0.007 0.000 1.051 174 T CA 1.718 63.817 62.100 -0.001 0.000 1.141 174 T CB -0.238 68.634 68.868 0.006 0.000 0.879 174 T HN 1.767 nan 8.240 nan 0.000 0.459 175 S N 1.870 117.574 115.700 0.006 0.000 4.092 175 S HA -0.278 4.192 4.470 -0.000 0.000 0.538 175 S C 0.144 174.754 174.600 0.017 0.000 0.930 175 S CA 1.735 59.942 58.200 0.012 0.000 3.400 175 S CB -1.428 61.766 63.200 -0.010 0.000 2.347 175 S HN 1.059 nan 8.310 nan 0.000 0.539 176 Y N 0.925 121.127 120.300 -0.164 0.000 2.338 176 Y HA 0.690 5.240 4.550 -0.000 0.000 0.333 176 Y C -0.329 175.404 175.900 -0.278 0.000 0.968 176 Y CA -0.180 57.768 58.100 -0.253 0.000 1.123 176 Y CB 1.512 39.746 38.460 -0.376 0.000 1.165 176 Y HN 0.551 nan 8.280 nan 0.000 0.452 177 T N 1.589 116.068 114.554 -0.125 0.000 2.812 177 T HA 0.446 4.796 4.350 -0.000 0.000 0.282 177 T C -0.915 173.756 174.700 -0.049 0.000 0.990 177 T CA -0.687 61.340 62.100 -0.122 0.000 0.960 177 T CB 0.344 69.187 68.868 -0.040 0.000 0.948 177 T HN 0.569 nan 8.240 nan 0.000 0.438 178 Y N 3.150 123.481 120.300 0.051 0.000 2.712 178 Y HA 0.104 4.654 4.550 -0.000 0.000 0.333 178 Y C 1.759 177.691 175.900 0.053 0.000 1.225 178 Y CA -0.349 57.793 58.100 0.069 0.000 1.499 178 Y CB 0.113 38.582 38.460 0.015 0.000 1.288 178 Y HN 0.862 nan 8.280 nan 0.000 0.575 179 Y N 1.547 121.917 120.300 0.117 0.000 2.114 179 Y HA 0.243 4.793 4.550 -0.000 0.000 0.284 179 Y C 1.170 177.103 175.900 0.055 0.000 1.143 179 Y CA 0.843 58.977 58.100 0.057 0.000 1.135 179 Y CB -0.424 38.051 38.460 0.025 0.000 0.980 179 Y HN 0.578 nan 8.280 nan 0.000 0.499 180 G N -0.658 107.532 108.800 -1.016 0.000 2.510 180 G HA2 0.424 4.384 3.960 -0.000 0.000 0.277 180 G HA3 0.424 4.384 3.960 -0.000 0.000 0.277 180 G C -1.822 172.640 174.900 -0.731 0.000 1.223 180 G CA -0.870 43.781 45.100 -0.748 0.000 0.887 180 G HN 0.190 nan 8.290 nan 0.000 0.485 181 E N 0.256 120.180 120.200 -0.460 0.000 2.266 181 E HA 0.483 4.833 4.350 -0.000 0.000 0.268 181 E C -0.439 176.084 176.600 -0.129 0.000 0.879 181 E CA -0.686 55.564 56.400 -0.250 0.000 0.762 181 E CB 2.096 31.701 29.700 -0.158 0.000 1.199 181 E HN 0.614 nan 8.360 nan 0.000 0.422 182 S N 2.188 117.870 115.700 -0.029 0.000 2.509 182 S HA 0.042 4.512 4.470 -0.000 0.000 0.287 182 S C 0.235 174.840 174.600 0.008 0.000 1.248 182 S CA -0.240 57.983 58.200 0.040 0.000 1.089 182 S CB 0.279 63.515 63.200 0.059 0.000 0.900 182 S HN 0.746 nan 8.310 nan 0.000 0.496 183 D N 1.050 121.461 120.400 0.018 0.000 2.760 183 D HA -0.181 4.459 4.640 -0.000 0.000 0.244 183 D C 0.040 176.332 176.300 -0.012 0.000 1.123 183 D CA 0.630 54.633 54.000 0.006 0.000 0.719 183 D CB -1.432 39.372 40.800 0.006 0.000 1.045 183 D HN 0.660 nan 8.370 nan 0.000 0.426 184 I N 0.542 121.099 120.570 -0.022 0.000 2.700 184 I HA -0.111 4.059 4.170 -0.000 0.000 0.261 184 I C 1.686 177.792 176.117 -0.017 0.000 1.219 184 I CA 1.304 62.583 61.300 -0.035 0.000 1.463 184 I CB -0.105 37.863 38.000 -0.053 0.000 1.092 184 I HN 0.297 nan 8.210 nan 0.000 0.452 185 D N 0.336 120.733 120.400 -0.006 0.000 2.351 185 D HA -0.203 4.437 4.640 -0.000 0.000 0.216 185 D C 2.316 178.613 176.300 -0.004 0.000 0.968 185 D CA 0.892 54.893 54.000 0.002 0.000 0.899 185 D CB -0.003 40.800 40.800 0.006 0.000 0.907 185 D HN 0.497 nan 8.370 nan 0.000 0.514 186 R N -0.457 120.037 120.500 -0.010 0.000 2.119 186 R HA -0.016 4.324 4.340 -0.000 0.000 0.222 186 R C 0.252 176.545 176.300 -0.013 0.000 1.088 186 R CA 0.235 56.327 56.100 -0.014 0.000 0.984 186 R CB -0.275 30.016 30.300 -0.014 0.000 0.884 186 R HN 0.081 nan 8.270 nan 0.000 0.447 187 L N 3.364 124.581 121.223 -0.011 0.000 2.361 187 L HA 0.187 4.527 4.340 -0.000 0.000 0.278 187 L C -0.223 176.652 176.870 0.008 0.000 1.113 187 L CA 0.400 55.236 54.840 -0.006 0.000 0.849 187 L CB 0.929 42.979 42.059 -0.015 0.000 1.155 187 L HN 0.338 nan 8.230 nan 0.000 0.452 188 S N 4.242 119.951 115.700 0.015 0.000 2.677 188 S HA 0.636 5.106 4.470 -0.000 0.000 0.283 188 S C -0.616 174.004 174.600 0.034 0.000 1.159 188 S CA -1.045 57.174 58.200 0.031 0.000 1.001 188 S CB 2.371 65.550 63.200 -0.034 0.000 1.032 188 S HN 0.650 nan 8.310 nan 0.000 0.487 189 R N 2.289 122.796 120.500 0.012 0.000 2.387 189 R HA 0.487 4.827 4.340 -0.000 0.000 0.314 189 R C -1.780 174.516 176.300 -0.007 0.000 0.958 189 R CA -0.664 55.456 56.100 0.034 0.000 0.846 189 R CB 0.797 31.109 30.300 0.019 0.000 1.147 189 R HN 0.758 nan 8.270 nan 0.000 0.447 190 W N 4.323 125.629 121.300 0.009 0.000 2.316 190 W HA 0.208 4.868 4.660 -0.000 0.000 0.339 190 W C -0.162 176.334 176.519 -0.039 0.000 1.002 190 W CA -0.335 57.000 57.345 -0.017 0.000 1.465 190 W CB 0.867 30.257 29.460 -0.116 0.000 1.300 190 W HN 0.403 nan 8.180 nan 0.000 0.378 191 D N 3.177 123.649 120.400 0.120 0.000 2.308 191 D HA 0.280 4.920 4.640 -0.000 0.000 0.251 191 D C -0.563 175.790 176.300 0.088 0.000 1.127 191 D CA -0.140 53.908 54.000 0.081 0.000 0.876 191 D CB 0.958 41.777 40.800 0.032 0.000 1.176 191 D HN 0.234 nan 8.370 nan 0.000 0.446 192 I N 4.079 124.703 120.570 0.091 0.000 2.382 192 I HA 0.207 4.377 4.170 -0.000 0.000 0.285 192 I C 1.361 177.523 176.117 0.074 0.000 1.007 192 I CA -0.457 60.897 61.300 0.089 0.000 1.142 192 I CB 1.636 39.711 38.000 0.124 0.000 1.289 192 I HN 0.174 nan 8.210 nan 0.000 0.453 193 K N 3.541 123.977 120.400 0.059 0.000 2.313 193 K HA 0.235 4.555 4.320 -0.000 0.000 0.197 193 K C 0.178 176.809 176.600 0.051 0.000 1.061 193 K CA 0.424 56.741 56.287 0.050 0.000 0.980 193 K CB 0.622 33.146 32.500 0.039 0.000 0.888 193 K HN 0.504 nan 8.250 nan 0.000 0.502 194 E N 1.077 121.311 120.200 0.057 0.000 2.336 194 E HA 0.120 4.470 4.350 -0.000 0.000 0.267 194 E C -1.149 175.491 176.600 0.066 0.000 0.906 194 E CA -0.475 55.962 56.400 0.061 0.000 0.781 194 E CB 1.966 31.707 29.700 0.069 0.000 1.261 194 E HN 0.073 nan 8.360 nan 0.000 0.436 195 E N 2.031 122.272 120.200 0.068 0.000 2.366 195 E HA 0.166 4.516 4.350 -0.000 0.000 0.266 195 E C -0.447 176.220 176.600 0.111 0.000 1.015 195 E CA -0.096 56.347 56.400 0.072 0.000 0.906 195 E CB 0.267 30.003 29.700 0.062 0.000 0.979 195 E HN 0.386 nan 8.360 nan 0.000 0.443 196 I N 1.585 122.216 120.570 0.102 0.000 3.023 196 I HA 0.426 4.596 4.170 -0.000 0.000 0.312 196 I C -0.009 176.232 176.117 0.206 0.000 1.056 196 I CA -0.568 60.802 61.300 0.116 0.000 1.033 196 I CB 1.310 39.335 38.000 0.041 0.000 1.233 196 I HN 0.557 nan 8.210 nan 0.000 0.462 197 F N 0.520 120.563 119.950 0.156 0.000 2.536 197 F HA 0.575 5.102 4.527 -0.000 0.000 0.278 197 F C 0.479 176.399 175.800 0.200 0.000 0.945 197 F CA -0.089 57.995 58.000 0.140 0.000 1.244 197 F CB -0.722 38.322 39.000 0.074 0.000 1.118 197 F HN 0.409 nan 8.300 nan 0.000 0.725 198 S N 0.436 116.096 115.700 -0.067 0.000 2.607 198 S HA 0.711 5.180 4.470 -0.000 0.000 0.303 198 S C -1.273 173.440 174.600 0.188 0.000 1.086 198 S CA -0.492 57.745 58.200 0.061 0.000 0.995 198 S CB 2.039 65.282 63.200 0.072 0.000 1.084 198 S HN 0.351 nan 8.310 nan 0.000 0.507 199 F N -0.665 119.344 119.950 0.098 0.000 2.622 199 F HA 0.542 5.069 4.527 -0.000 0.000 0.318 199 F C -0.744 175.133 175.800 0.129 0.000 1.135 199 F CA -1.042 57.044 58.000 0.144 0.000 1.015 199 F CB 1.206 40.369 39.000 0.270 0.000 1.275 199 F HN 0.384 nan 8.300 nan 0.000 0.457 200 M N 3.884 123.615 119.600 0.219 0.000 3.117 200 M HA 0.391 4.871 4.480 -0.000 0.000 0.292 200 M C -0.124 176.130 176.300 -0.077 0.000 1.357 200 M CA 0.120 55.462 55.300 0.071 0.000 1.463 200 M CB -0.268 32.417 32.600 0.141 0.000 1.105 200 M HN 1.002 nan 8.290 nan 0.000 0.553 201 G N 3.628 112.291 108.800 -0.229 0.000 2.338 201 G HA2 0.582 4.542 3.960 -0.000 0.000 0.298 201 G HA3 0.582 4.542 3.960 -0.000 0.000 0.298 201 G C -0.651 173.925 174.900 -0.541 0.000 1.140 201 G CA -0.522 44.021 45.100 -0.928 0.000 0.860 201 G HN 0.704 nan 8.290 nan 0.000 0.470 202 I N 2.567 122.836 120.570 -0.502 0.000 2.330 202 I HA 0.247 4.417 4.170 -0.000 0.000 0.286 202 I C -0.098 175.823 176.117 -0.327 0.000 1.025 202 I CA -0.245 60.857 61.300 -0.330 0.000 1.197 202 I CB 1.247 39.061 38.000 -0.311 0.000 1.358 202 I HN 0.139 nan 8.210 nan 0.000 0.467 203 L N 6.582 127.652 121.223 -0.254 0.000 2.307 203 L HA 0.430 4.770 4.340 -0.000 0.000 0.282 203 L C -1.031 175.731 176.870 -0.180 0.000 1.051 203 L CA -0.680 54.093 54.840 -0.112 0.000 0.804 203 L CB 0.631 42.678 42.059 -0.021 0.000 1.197 203 L HN 0.423 nan 8.230 nan 0.000 0.431 204 Y N 3.093 123.432 120.300 0.065 0.000 2.402 204 Y HA 0.358 4.908 4.550 -0.000 0.000 0.332 204 Y C -2.201 173.731 175.900 0.053 0.000 0.960 204 Y CA -2.496 55.652 58.100 0.080 0.000 1.228 204 Y CB 1.024 39.524 38.460 0.068 0.000 1.120 204 Y HN 0.388 nan 8.280 nan 0.000 0.491 205 P HA 0.232 nan 4.420 nan 0.000 0.277 205 P C 0.169 177.522 177.300 0.089 0.000 1.240 205 P CA -0.500 62.656 63.100 0.093 0.000 0.798 205 P CB 1.883 33.614 31.700 0.051 0.000 0.979 206 K N 0.945 121.382 120.400 0.062 0.000 2.102 206 K HA 0.204 4.524 4.320 -0.000 0.000 0.208 206 K C 0.336 176.957 176.600 0.036 0.000 1.027 206 K CA 0.566 56.882 56.287 0.047 0.000 0.958 206 K CB -0.104 32.417 32.500 0.035 0.000 0.819 206 K HN 0.316 nan 8.250 nan 0.000 0.453 207 L N 3.029 124.269 121.223 0.028 0.000 2.317 207 L HA 0.362 4.702 4.340 -0.000 0.000 0.281 207 L C -2.332 174.549 176.870 0.020 0.000 1.024 207 L CA -2.338 52.514 54.840 0.021 0.000 0.810 207 L CB 1.477 43.545 42.059 0.015 0.000 1.240 207 L HN 0.125 nan 8.230 nan 0.000 0.427 208 P HA 0.163 nan 4.420 nan 0.000 0.278 208 P C -0.647 176.660 177.300 0.011 0.000 1.238 208 P CA -0.315 62.794 63.100 0.014 0.000 0.794 208 P CB 1.018 32.725 31.700 0.011 0.000 0.955 209 K N -1.801 118.606 120.400 0.012 0.000 3.446 209 K HA -0.076 4.244 4.320 -0.000 0.000 0.312 209 K C -0.282 176.324 176.600 0.009 0.000 1.329 209 K CA 1.006 57.298 56.287 0.010 0.000 0.935 209 K CB -2.382 30.122 32.500 0.007 0.000 1.281 209 K HN 0.557 nan 8.250 nan 0.000 0.457 210 T N 2.158 116.719 114.554 0.011 0.000 2.807 210 T HA 0.343 4.693 4.350 -0.000 0.000 0.279 210 T C -2.635 172.073 174.700 0.013 0.000 0.993 210 T CA -1.527 60.578 62.100 0.008 0.000 0.970 210 T CB 1.816 70.689 68.868 0.008 0.000 0.950 210 T HN -0.119 nan 8.240 nan 0.000 0.441 211 P HA 0.273 nan 4.420 nan 0.000 0.261 211 P C -1.144 176.168 177.300 0.019 0.000 1.203 211 P CA -0.167 62.936 63.100 0.005 0.000 0.767 211 P CB 0.148 31.834 31.700 -0.023 0.000 0.785 212 A N 3.328 126.184 122.820 0.059 0.000 2.342 212 A HA 0.872 5.192 4.320 -0.000 0.000 0.323 212 A C 0.282 177.951 177.584 0.142 0.000 1.125 212 A CA -0.095 51.987 52.037 0.075 0.000 0.785 212 A CB 1.398 20.439 19.000 0.069 0.000 1.221 212 A HN 0.769 nan 8.150 nan 0.000 0.463 213 G N -0.454 108.405 108.800 0.099 0.000 2.361 213 G HA2 0.542 4.502 3.960 -0.000 0.000 0.305 213 G HA3 0.542 4.502 3.960 -0.000 0.000 0.305 213 G C -0.618 174.295 174.900 0.022 0.000 1.367 213 G CA -0.115 45.066 45.100 0.135 0.000 0.951 213 G HN 2.035 nan 8.290 nan 0.000 0.615 214 V N -1.465 118.462 119.914 0.021 0.000 2.834 214 V HA 0.909 5.029 4.120 -0.000 0.000 0.301 214 V C 0.444 176.393 176.094 -0.242 0.000 1.066 214 V CA -0.314 61.869 62.300 -0.196 0.000 1.052 214 V CB 1.273 32.890 31.823 -0.343 0.000 1.021 214 V HN 1.289 nan 8.190 nan 0.000 0.480 215 R N 2.338 122.586 120.500 -0.420 0.000 2.803 215 R HA 0.720 5.060 4.340 -0.000 0.000 0.276 215 R C -1.837 174.085 176.300 -0.631 0.000 0.978 215 R CA -0.726 55.176 56.100 -0.329 0.000 0.939 215 R CB 1.797 31.985 30.300 -0.186 0.000 1.179 215 R HN 0.551 nan 8.270 nan 0.000 0.472 216 F N 2.090 121.845 119.950 -0.324 0.000 2.467 216 F HA 0.460 4.987 4.527 -0.000 0.000 0.336 216 F C -0.275 175.130 175.800 -0.659 0.000 1.123 216 F CA -0.868 56.828 58.000 -0.507 0.000 0.964 216 F CB 1.886 40.508 39.000 -0.629 0.000 1.136 216 F HN 0.159 nan 8.300 nan 0.000 0.447 217 L N 3.620 124.727 121.223 -0.194 0.000 2.317 217 L HA 0.418 4.758 4.340 -0.000 0.000 0.281 217 L C -0.355 176.626 176.870 0.184 0.000 1.024 217 L CA -1.049 53.761 54.840 -0.050 0.000 0.810 217 L CB 1.413 43.460 42.059 -0.019 0.000 1.240 217 L HN 0.592 nan 8.230 nan 0.000 0.427 218 D N 0.191 120.773 120.400 0.303 0.000 2.447 218 D HA 0.002 4.642 4.640 -0.000 0.000 0.265 218 D C 0.657 177.056 176.300 0.165 0.000 1.250 218 D CA -0.472 53.728 54.000 0.333 0.000 1.046 218 D CB 0.408 41.387 40.800 0.299 0.000 1.095 218 D HN 0.589 nan 8.370 nan 0.000 0.555 219 D N -0.516 119.955 120.400 0.119 0.000 2.263 219 D HA -0.167 4.473 4.640 -0.000 0.000 0.208 219 D C 1.641 177.977 176.300 0.060 0.000 0.971 219 D CA 0.850 54.896 54.000 0.076 0.000 0.867 219 D CB -0.647 40.187 40.800 0.056 0.000 0.929 219 D HN 0.697 nan 8.370 nan 0.000 0.492 220 I N -4.772 115.836 120.570 0.064 0.000 3.928 220 I HA 0.486 4.656 4.170 -0.000 0.000 0.335 220 I C 1.219 177.363 176.117 0.046 0.000 1.325 220 I CA 0.077 61.406 61.300 0.049 0.000 1.107 220 I CB 0.148 38.173 38.000 0.043 0.000 1.014 220 I HN 0.021 nan 8.210 nan 0.000 0.400 221 G N 1.901 110.734 108.800 0.054 0.000 2.160 221 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.244 221 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.244 221 G C -0.444 174.479 174.900 0.037 0.000 1.022 221 G CA -0.213 44.911 45.100 0.039 0.000 0.741 221 G HN 0.499 nan 8.290 nan 0.000 0.508 222 N N 0.285 119.022 118.700 0.063 0.000 2.405 222 N HA 0.378 5.118 4.740 -0.000 0.000 0.299 222 N C -0.313 175.239 175.510 0.071 0.000 1.075 222 N CA -0.480 52.608 53.050 0.064 0.000 0.884 222 N CB 1.574 40.108 38.487 0.080 0.000 1.194 222 N HN 0.493 nan 8.380 nan 0.000 0.491 223 E N 1.484 121.703 120.200 0.031 0.000 2.289 223 E HA 0.035 4.385 4.350 -0.000 0.000 0.278 223 E C -0.088 176.549 176.600 0.061 0.000 1.032 223 E CA -0.149 56.238 56.400 -0.023 0.000 0.854 223 E CB 0.538 30.216 29.700 -0.036 0.000 1.046 223 E HN 0.623 nan 8.360 nan 0.000 0.409 224 Y N 1.836 122.189 120.300 0.087 0.000 2.609 224 Y HA 0.359 4.909 4.550 -0.000 0.000 0.281 224 Y C 0.748 176.698 175.900 0.084 0.000 1.132 224 Y CA -0.248 57.894 58.100 0.071 0.000 1.264 224 Y CB 0.329 38.821 38.460 0.055 0.000 1.325 224 Y HN 0.318 nan 8.280 nan 0.000 0.514 225 T N 0.487 115.055 114.554 0.024 0.000 2.903 225 T HA 0.812 5.162 4.350 -0.000 0.000 0.299 225 T C -1.825 172.995 174.700 0.200 0.000 1.093 225 T CA -0.224 61.974 62.100 0.163 0.000 1.002 225 T CB 1.513 70.529 68.868 0.247 0.000 1.127 225 T HN 0.681 nan 8.240 nan 0.000 0.488 226 A N 3.539 126.503 122.820 0.240 0.000 2.465 226 A HA 0.654 4.974 4.320 -0.000 0.000 0.292 226 A C -0.861 176.778 177.584 0.092 0.000 1.041 226 A CA -0.657 51.475 52.037 0.159 0.000 0.718 226 A CB 0.804 19.813 19.000 0.016 0.000 1.266 226 A HN 0.815 nan 8.150 nan 0.000 0.403 227 I N 2.896 123.497 120.570 0.052 0.000 2.317 227 I HA 0.300 4.470 4.170 -0.000 0.000 0.286 227 I C -0.299 175.620 176.117 -0.331 0.000 1.119 227 I CA -0.516 60.622 61.300 -0.271 0.000 1.228 227 I CB 0.729 38.653 38.000 -0.128 0.000 1.476 227 I HN 0.307 nan 8.210 nan 0.000 0.514 228 V N 6.175 125.808 119.914 -0.468 0.000 2.435 228 V HA 0.509 4.629 4.120 -0.000 0.000 0.290 228 V C -0.634 175.124 176.094 -0.560 0.000 1.030 228 V CA -0.324 61.776 62.300 -0.333 0.000 0.881 228 V CB 1.804 33.531 31.823 -0.160 0.000 0.983 228 V HN 0.354 nan 8.190 nan 0.000 0.445 229 F N 5.303 125.168 119.950 -0.142 0.000 2.508 229 F HA 0.561 5.088 4.527 -0.000 0.000 0.325 229 F C 0.294 176.039 175.800 -0.092 0.000 1.090 229 F CA -0.842 57.073 58.000 -0.142 0.000 0.945 229 F CB 1.880 40.805 39.000 -0.125 0.000 1.156 229 F HN 0.406 nan 8.300 nan 0.000 0.463 230 K N 0.812 121.255 120.400 0.072 0.000 2.478 230 K HA 0.428 4.748 4.320 -0.000 0.000 0.236 230 K C -0.668 175.957 176.600 0.041 0.000 1.021 230 K CA -0.604 55.706 56.287 0.039 0.000 1.010 230 K CB 0.759 33.261 32.500 0.003 0.000 1.331 230 K HN 0.664 nan 8.250 nan 0.000 0.470 231 T N -0.428 114.151 114.554 0.040 0.000 2.899 231 T HA 0.181 4.530 4.350 -0.000 0.000 0.284 231 T C 0.665 175.371 174.700 0.009 0.000 1.004 231 T CA -0.515 61.596 62.100 0.019 0.000 1.043 231 T CB 1.483 70.351 68.868 0.000 0.000 1.013 231 T HN 0.425 nan 8.240 nan 0.000 0.518 232 E N 0.459 120.661 120.200 0.002 0.000 2.122 232 E HA 0.150 4.500 4.350 -0.000 0.000 0.190 232 E C 0.451 177.050 176.600 -0.000 0.000 0.977 232 E CA 1.011 57.411 56.400 0.001 0.000 0.820 232 E CB 0.043 29.743 29.700 -0.001 0.000 0.770 232 E HN 0.696 nan 8.360 nan 0.000 0.462 233 Q N -1.023 118.774 119.800 -0.005 0.000 2.416 233 Q HA 0.447 4.787 4.340 -0.000 0.000 0.279 233 Q C -1.088 174.911 176.000 -0.003 0.000 1.101 233 Q CA -0.811 54.990 55.803 -0.003 0.000 0.830 233 Q CB 2.571 31.306 28.738 -0.006 0.000 1.402 233 Q HN -0.124 nan 8.270 nan 0.000 0.445 234 V N 2.054 121.971 119.914 0.006 0.000 2.450 234 V HA 0.072 4.192 4.120 -0.000 0.000 0.281 234 V C -0.148 175.951 176.094 0.009 0.000 1.019 234 V CA -0.450 61.859 62.300 0.014 0.000 1.062 234 V CB -0.094 31.745 31.823 0.027 0.000 0.979 234 V HN 0.543 nan 8.190 nan 0.000 0.477 235 Q N 2.968 122.766 119.800 -0.003 0.000 2.261 235 Q HA 0.220 4.559 4.340 -0.000 0.000 0.252 235 Q C 0.593 176.607 176.000 0.025 0.000 0.915 235 Q CA -0.433 55.355 55.803 -0.025 0.000 0.915 235 Q CB 1.392 30.079 28.738 -0.085 0.000 1.204 235 Q HN 0.706 nan 8.270 nan 0.000 0.421 236 D N 1.181 121.608 120.400 0.045 0.000 2.123 236 D HA -0.118 4.522 4.640 -0.000 0.000 0.196 236 D C 0.243 176.700 176.300 0.262 0.000 0.992 236 D CA 1.752 55.853 54.000 0.168 0.000 0.833 236 D CB -0.044 40.882 40.800 0.211 0.000 0.954 236 D HN 0.603 nan 8.370 nan 0.000 0.455 237 Y N -2.398 117.891 120.300 -0.017 0.000 2.521 237 Y HA 0.506 5.055 4.550 -0.000 0.000 0.328 237 Y C -1.536 174.280 175.900 -0.139 0.000 1.151 237 Y CA -1.350 56.612 58.100 -0.230 0.000 1.054 237 Y CB 0.578 38.690 38.460 -0.580 0.000 1.338 237 Y HN -0.287 nan 8.280 nan 0.000 0.453 238 I N 4.373 124.875 120.570 -0.113 0.000 2.321 238 I HA 0.347 4.517 4.170 -0.000 0.000 0.291 238 I C -0.838 175.239 176.117 -0.066 0.000 0.998 238 I CA -0.748 60.449 61.300 -0.171 0.000 1.227 238 I CB 1.712 39.547 38.000 -0.275 0.000 1.368 238 I HN 0.673 nan 8.210 nan 0.000 0.466 239 L N 8.718 129.944 121.223 0.005 0.000 2.283 239 L HA 0.480 4.820 4.340 -0.000 0.000 0.281 239 L C -0.602 176.254 176.870 -0.023 0.000 1.033 239 L CA -0.662 54.210 54.840 0.053 0.000 0.848 239 L CB 0.531 42.724 42.059 0.222 0.000 1.226 239 L HN 0.531 nan 8.230 nan 0.000 0.429 240 I N 1.906 122.445 120.570 -0.051 0.000 2.378 240 I HA 0.594 4.764 4.170 -0.000 0.000 0.291 240 I C -0.690 175.344 176.117 -0.138 0.000 0.992 240 I CA -0.342 60.931 61.300 -0.045 0.000 1.154 240 I CB 1.573 39.689 38.000 0.194 0.000 1.315 240 I HN 0.382 nan 8.210 nan 0.000 0.448 241 N N 3.514 122.047 118.700 -0.279 0.000 2.296 241 N HA 0.414 5.154 4.740 -0.000 0.000 0.294 241 N C 0.026 175.327 175.510 -0.348 0.000 1.033 241 N CA -0.542 52.357 53.050 -0.251 0.000 0.839 241 N CB 2.066 40.471 38.487 -0.138 0.000 1.395 241 N HN 0.704 nan 8.380 nan 0.000 0.479 242 T N 0.748 115.077 114.554 -0.374 0.000 3.100 242 T HA 0.005 4.355 4.350 -0.000 0.000 0.253 242 T C -0.003 174.659 174.700 -0.064 0.000 1.118 242 T CA 0.047 61.975 62.100 -0.286 0.000 1.058 242 T CB -0.391 68.085 68.868 -0.654 0.000 0.953 242 T HN 0.561 nan 8.240 nan 0.000 0.515 243 D N 1.961 122.344 120.400 -0.029 0.000 2.487 243 D HA 0.017 4.657 4.640 -0.000 0.000 0.243 243 D C 1.591 177.912 176.300 0.034 0.000 1.154 243 D CA 0.066 54.098 54.000 0.054 0.000 0.876 243 D CB 1.054 41.916 40.800 0.104 0.000 1.161 243 D HN 0.042 nan 8.370 nan 0.000 0.478 244 V N 2.685 122.617 119.914 0.029 0.000 2.343 244 V HA -0.218 3.901 4.120 -0.000 0.000 0.247 244 V C 1.582 177.673 176.094 -0.005 0.000 1.051 244 V CA 1.490 63.799 62.300 0.014 0.000 1.036 244 V CB -0.556 31.258 31.823 -0.015 0.000 0.654 244 V HN 0.545 nan 8.190 nan 0.000 0.451 245 N N 1.987 120.656 118.700 -0.051 0.000 2.142 245 N HA -0.095 4.645 4.740 -0.000 0.000 0.186 245 N C 0.647 176.205 175.510 0.081 0.000 1.023 245 N CA 1.836 54.868 53.050 -0.029 0.000 0.852 245 N CB -0.350 38.013 38.487 -0.207 0.000 0.998 245 N HN 0.940 nan 8.380 nan 0.000 0.424 246 D N -0.067 120.402 120.400 0.115 0.000 2.739 246 D HA 0.095 4.734 4.640 -0.000 0.000 0.335 246 D C -0.566 175.740 176.300 0.011 0.000 1.216 246 D CA -0.312 53.742 54.000 0.089 0.000 0.808 246 D CB -0.554 40.330 40.800 0.140 0.000 1.121 246 D HN -0.014 nan 8.370 nan 0.000 0.499 247 E N 0.382 120.567 120.200 -0.024 0.000 2.415 247 E HA 0.208 4.558 4.350 -0.000 0.000 0.263 247 E C -0.627 175.833 176.600 -0.233 0.000 0.995 247 E CA 0.451 56.770 56.400 -0.136 0.000 0.915 247 E CB 0.698 30.375 29.700 -0.037 0.000 0.951 247 E HN 0.173 nan 8.360 nan 0.000 0.449 248 T N 4.156 118.454 114.554 -0.427 0.000 2.848 248 T HA 0.377 4.726 4.350 -0.000 0.000 0.285 248 T C -1.421 172.939 174.700 -0.566 0.000 0.995 248 T CA -0.493 61.408 62.100 -0.332 0.000 0.970 248 T CB 0.396 69.183 68.868 -0.134 0.000 0.976 248 T HN 0.291 nan 8.240 nan 0.000 0.441 249 Y N 3.149 123.482 120.300 0.054 0.000 2.628 249 Y HA 0.338 4.887 4.550 -0.000 0.000 0.354 249 Y C 0.167 176.007 175.900 -0.099 0.000 1.061 249 Y CA -1.102 57.010 58.100 0.020 0.000 1.251 249 Y CB 0.809 39.411 38.460 0.236 0.000 1.098 249 Y HN 0.510 nan 8.280 nan 0.000 0.626 250 Q N 0.297 120.062 119.800 -0.059 0.000 2.321 250 Q HA 0.753 5.093 4.340 -0.000 0.000 0.270 250 Q C -0.390 175.469 176.000 -0.235 0.000 1.032 250 Q CA -1.227 54.477 55.803 -0.165 0.000 0.784 250 Q CB 2.465 31.084 28.738 -0.199 0.000 1.264 250 Q HN 0.661 nan 8.270 nan 0.000 0.448 251 G N 2.902 111.509 108.800 -0.322 0.000 2.350 251 G HA2 0.354 4.314 3.960 -0.000 0.000 0.306 251 G HA3 0.354 4.314 3.960 -0.000 0.000 0.306 251 G C -1.284 173.398 174.900 -0.363 0.000 1.094 251 G CA -0.520 44.395 45.100 -0.308 0.000 0.953 251 G HN 0.569 nan 8.290 nan 0.000 0.420 252 W N 1.652 122.609 121.300 -0.571 0.000 2.316 252 W HA 0.507 5.166 4.660 -0.000 0.000 0.311 252 W C 0.625 176.902 176.519 -0.403 0.000 1.217 252 W CA -0.469 56.525 57.345 -0.584 0.000 1.199 252 W CB 1.469 30.284 29.460 -1.076 0.000 1.202 252 W HN 0.267 nan 8.180 nan 0.000 0.528 253 K N 3.219 123.604 120.400 -0.024 0.000 2.579 253 K HA 0.491 4.811 4.320 -0.000 0.000 0.250 253 K C 0.665 177.308 176.600 0.071 0.000 0.952 253 K CA 0.289 56.582 56.287 0.011 0.000 0.857 253 K CB 0.838 33.321 32.500 -0.029 0.000 1.123 253 K HN 0.689 nan 8.250 nan 0.000 0.433 254 G N 2.251 111.119 108.800 0.114 0.000 2.574 254 G HA2 -0.420 3.540 3.960 -0.000 0.000 0.301 254 G HA3 -0.420 3.540 3.960 -0.000 0.000 0.301 254 G C 0.622 175.641 174.900 0.198 0.000 1.166 254 G CA 0.826 46.002 45.100 0.127 0.000 0.971 254 G HN 0.700 nan 8.290 nan 0.000 0.542 255 T N -1.738 112.923 114.554 0.178 0.000 3.054 255 T HA 0.484 4.834 4.350 -0.000 0.000 0.255 255 T C 0.734 175.576 174.700 0.236 0.000 1.035 255 T CA 1.273 63.521 62.100 0.246 0.000 0.941 255 T CB 0.274 69.232 68.868 0.150 0.000 1.026 255 T HN 0.873 nan 8.240 nan 0.000 0.533 256 T N 2.742 117.350 114.554 0.090 0.000 2.799 256 T HA 0.707 5.056 4.350 -0.000 0.000 0.286 256 T C -0.119 174.326 174.700 -0.425 0.000 0.973 256 T CA -0.660 61.369 62.100 -0.118 0.000 1.035 256 T CB 1.404 70.217 68.868 -0.092 0.000 0.932 256 T HN 0.428 nan 8.240 nan 0.000 0.469 257 A N 3.607 125.965 122.820 -0.769 0.000 2.260 257 A HA 0.726 5.046 4.320 -0.000 0.000 0.314 257 A C -0.624 176.578 177.584 -0.636 0.000 1.257 257 A CA -0.636 50.663 52.037 -1.230 0.000 0.871 257 A CB 0.249 18.282 19.000 -1.611 0.000 1.166 257 A HN 0.767 nan 8.150 nan 0.000 0.522 258 L N 2.338 123.239 121.223 -0.537 0.000 2.322 258 L HA 0.368 4.708 4.340 -0.000 0.000 0.281 258 L C 0.094 176.822 176.870 -0.236 0.000 1.014 258 L CA -0.475 54.185 54.840 -0.300 0.000 0.815 258 L CB 1.790 43.714 42.059 -0.225 0.000 1.247 258 L HN 0.811 nan 8.230 nan 0.000 0.421 259 N N 3.567 122.190 118.700 -0.128 0.000 2.420 259 N HA 0.137 4.877 4.740 -0.000 0.000 0.262 259 N C 0.123 175.656 175.510 0.037 0.000 1.144 259 N CA 0.262 53.295 53.050 -0.028 0.000 0.952 259 N CB 0.576 39.074 38.487 0.019 0.000 1.081 259 N HN 0.620 nan 8.380 nan 0.000 0.480 260 L N 3.440 124.708 121.223 0.076 0.000 2.628 260 L HA 0.149 4.489 4.340 -0.000 0.000 0.229 260 L C 1.202 178.263 176.870 0.318 0.000 1.137 260 L CA -0.218 54.699 54.840 0.129 0.000 0.909 260 L CB -0.383 41.584 42.059 -0.153 0.000 1.137 260 L HN 0.545 nan 8.230 nan 0.000 0.470 261 F N 3.011 123.069 119.950 0.180 0.000 2.095 261 F HA -0.130 4.397 4.527 -0.000 0.000 0.298 261 F C -0.541 175.353 175.800 0.156 0.000 1.104 261 F CA 1.780 59.869 58.000 0.148 0.000 1.232 261 F CB -0.909 38.217 39.000 0.209 0.000 0.987 261 F HN 0.113 nan 8.300 nan 0.000 0.475 262 P HA -0.066 nan 4.420 nan 0.000 0.225 262 P C 1.964 179.323 177.300 0.098 0.000 1.156 262 P CA 0.947 64.170 63.100 0.204 0.000 0.787 262 P CB 0.042 31.867 31.700 0.208 0.000 0.802 263 V N 0.062 120.005 119.914 0.048 0.000 2.453 263 V HA -0.101 4.018 4.120 -0.000 0.000 0.247 263 V C 1.581 177.596 176.094 -0.132 0.000 1.048 263 V CA 0.975 63.289 62.300 0.023 0.000 1.049 263 V CB -0.987 30.892 31.823 0.093 0.000 0.672 263 V HN 0.167 nan 8.190 nan 0.000 0.457 264 M N -0.249 119.115 119.600 -0.393 0.000 2.245 264 M HA 0.139 4.619 4.480 -0.000 0.000 0.312 264 M C 0.060 175.859 176.300 -0.835 0.000 1.070 264 M CA 0.565 55.327 55.300 -0.898 0.000 1.162 264 M CB -0.049 31.604 32.600 -1.579 0.000 1.448 264 M HN -0.012 nan 8.290 nan 0.000 0.446 265 D N 1.942 121.936 120.400 -0.676 0.000 2.365 265 D HA 0.174 4.814 4.640 -0.000 0.000 0.237 265 D C -0.006 176.067 176.300 -0.378 0.000 1.190 265 D CA -0.047 53.726 54.000 -0.378 0.000 0.867 265 D CB 0.248 40.914 40.800 -0.223 0.000 1.050 265 D HN 0.675 nan 8.370 nan 0.000 0.491 266 F N 1.683 121.528 119.950 -0.175 0.000 2.293 266 F HA -0.083 4.444 4.527 -0.000 0.000 0.300 266 F C 2.340 178.120 175.800 -0.034 0.000 1.086 266 F CA 0.444 58.381 58.000 -0.104 0.000 1.375 266 F CB 0.194 39.120 39.000 -0.124 0.000 1.045 266 F HN 0.324 nan 8.300 nan 0.000 0.516 267 E N 0.311 120.579 120.200 0.114 0.000 2.112 267 E HA -0.060 4.290 4.350 -0.000 0.000 0.190 267 E C 2.277 178.906 176.600 0.047 0.000 0.979 267 E CA 0.652 57.093 56.400 0.068 0.000 0.814 267 E CB -0.282 29.445 29.700 0.045 0.000 0.762 267 E HN 0.436 nan 8.360 nan 0.000 0.460 268 R N -0.120 120.394 120.500 0.023 0.000 2.090 268 R HA -0.093 4.246 4.340 -0.000 0.000 0.228 268 R C 0.859 177.215 176.300 0.093 0.000 1.110 268 R CA 0.430 56.547 56.100 0.027 0.000 0.973 268 R CB -0.226 30.061 30.300 -0.022 0.000 0.869 268 R HN 0.071 nan 8.270 nan 0.000 0.440 269 Y N 2.892 123.147 120.300 -0.075 0.000 2.532 269 Y HA 0.044 4.594 4.550 -0.000 0.000 0.337 269 Y C 0.935 176.847 175.900 0.020 0.000 1.274 269 Y CA -0.687 57.386 58.100 -0.045 0.000 1.817 269 Y CB -0.263 38.098 38.460 -0.164 0.000 1.769 269 Y HN -0.114 nan 8.280 nan 0.000 0.447 270 R N 0.772 121.262 120.500 -0.018 0.000 2.062 270 R HA 0.006 4.346 4.340 -0.000 0.000 0.229 270 R C 0.526 176.742 176.300 -0.140 0.000 1.128 270 R CA 1.029 57.101 56.100 -0.046 0.000 0.960 270 R CB -0.143 30.181 30.300 0.040 0.000 0.855 270 R HN 0.395 nan 8.270 nan 0.000 0.432 271 T N -1.140 113.326 114.554 -0.146 0.000 2.896 271 T HA 0.327 4.677 4.350 -0.000 0.000 0.297 271 T C 0.321 174.919 174.700 -0.171 0.000 1.108 271 T CA -0.692 61.318 62.100 -0.151 0.000 1.004 271 T CB 2.802 71.651 68.868 -0.032 0.000 1.159 271 T HN 0.067 nan 8.240 nan 0.000 0.499 272 R N 1.871 122.307 120.500 -0.107 0.000 2.112 272 R HA 0.237 4.576 4.340 -0.000 0.000 0.216 272 R C 0.628 177.011 176.300 0.138 0.000 1.080 272 R CA 0.431 56.565 56.100 0.056 0.000 0.996 272 R CB 0.099 30.443 30.300 0.073 0.000 0.902 272 R HN 0.489 nan 8.270 nan 0.000 0.449 273 I N 3.340 123.960 120.570 0.082 0.000 2.587 273 I HA 0.009 4.179 4.170 -0.000 0.000 0.284 273 I C 0.143 176.282 176.117 0.037 0.000 1.134 273 I CA -0.126 61.224 61.300 0.084 0.000 1.410 273 I CB 0.316 38.342 38.000 0.045 0.000 1.392 273 I HN 0.107 nan 8.210 nan 0.000 0.545 274 I N 6.468 127.050 120.570 0.019 0.000 2.365 274 I HA 0.271 4.441 4.170 -0.000 0.000 0.291 274 I C 0.746 176.861 176.117 -0.004 0.000 1.004 274 I CA -0.470 60.807 61.300 -0.038 0.000 1.311 274 I CB 0.695 38.535 38.000 -0.267 0.000 1.401 274 I HN 0.465 nan 8.210 nan 0.000 0.491 275 E N 5.021 125.202 120.200 -0.032 0.000 2.239 275 E HA 0.357 4.707 4.350 -0.000 0.000 0.261 275 E C -0.287 176.356 176.600 0.071 0.000 1.016 275 E CA -0.981 55.360 56.400 -0.099 0.000 0.882 275 E CB 1.136 30.596 29.700 -0.400 0.000 1.190 275 E HN 0.286 nan 8.360 nan 0.000 0.415 276 K N 0.582 121.006 120.400 0.041 0.000 2.472 276 K HA 0.322 4.642 4.320 -0.000 0.000 0.280 276 K C 0.464 177.138 176.600 0.124 0.000 1.028 276 K CA 0.526 56.859 56.287 0.077 0.000 1.045 276 K CB 0.230 32.757 32.500 0.046 0.000 0.902 276 K HN 0.708 nan 8.250 nan 0.000 0.478 277 G N 1.921 110.803 108.800 0.137 0.000 2.530 277 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.081 277 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.081 277 G C -1.758 173.218 174.900 0.126 0.000 1.062 277 G CA -0.505 44.681 45.100 0.142 0.000 1.108 277 G HN 0.624 nan 8.290 nan 0.000 0.466 278 Q N -1.039 118.834 119.800 0.123 0.000 2.456 278 Q HA 0.775 5.115 4.340 -0.000 0.000 0.284 278 Q C -0.971 175.039 176.000 0.015 0.000 1.061 278 Q CA -0.954 54.900 55.803 0.085 0.000 0.799 278 Q CB 2.351 31.130 28.738 0.068 0.000 1.445 278 Q HN 0.759 nan 8.270 nan 0.000 0.411 279 M N 1.588 121.152 119.600 -0.061 0.000 2.268 279 M HA 0.433 4.913 4.480 -0.000 0.000 0.344 279 M C -1.347 174.762 176.300 -0.319 0.000 1.106 279 M CA -0.260 54.807 55.300 -0.389 0.000 1.010 279 M CB 1.786 33.999 32.600 -0.644 0.000 1.649 279 M HN 0.801 nan 8.290 nan 0.000 0.443 280 E N 4.640 124.605 120.200 -0.392 0.000 2.195 280 E HA 0.466 4.816 4.350 -0.000 0.000 0.271 280 E C -1.458 174.952 176.600 -0.315 0.000 0.923 280 E CA -0.735 55.516 56.400 -0.248 0.000 0.790 280 E CB 2.210 31.815 29.700 -0.157 0.000 1.155 280 E HN 0.680 nan 8.360 nan 0.000 0.402 281 L N 4.155 125.248 121.223 -0.217 0.000 2.257 281 L HA 0.442 4.782 4.340 -0.000 0.000 0.290 281 L C -0.262 176.553 176.870 -0.091 0.000 1.044 281 L CA -0.492 54.242 54.840 -0.177 0.000 0.810 281 L CB 0.259 42.244 42.059 -0.122 0.000 1.193 281 L HN 0.351 nan 8.230 nan 0.000 0.425 282 I N 3.390 123.913 120.570 -0.077 0.000 2.315 282 I HA 0.197 4.367 4.170 -0.000 0.000 0.291 282 I C 0.532 176.643 176.117 -0.010 0.000 1.006 282 I CA -0.477 60.797 61.300 -0.042 0.000 1.265 282 I CB 0.882 38.854 38.000 -0.047 0.000 1.387 282 I HN 0.703 nan 8.210 nan 0.000 0.475 283 N N 5.369 124.068 118.700 -0.002 0.000 2.714 283 N HA -0.187 4.553 4.740 -0.000 0.000 0.253 283 N C -1.645 173.884 175.510 0.031 0.000 1.024 283 N CA 0.753 53.811 53.050 0.014 0.000 0.726 283 N CB -0.708 37.788 38.487 0.016 0.000 0.908 283 N HN 0.557 nan 8.380 nan 0.000 0.542 284 L N -0.196 121.046 121.223 0.031 0.000 2.381 284 L HA 0.432 4.772 4.340 -0.000 0.000 0.268 284 L C 1.331 178.236 176.870 0.058 0.000 0.997 284 L CA -0.284 54.592 54.840 0.061 0.000 0.818 284 L CB 1.858 43.955 42.059 0.063 0.000 1.310 284 L HN 0.259 nan 8.230 nan 0.000 0.416 285 S N 0.577 116.326 115.700 0.082 0.000 2.483 285 S HA 0.163 4.633 4.470 -0.000 0.000 0.221 285 S C 0.357 174.973 174.600 0.026 0.000 1.030 285 S CA 0.056 58.281 58.200 0.042 0.000 0.925 285 S CB 0.430 63.651 63.200 0.034 0.000 0.795 285 S HN 0.631 nan 8.310 nan 0.000 0.511 286 K N -0.083 120.375 120.400 0.095 0.000 2.568 286 K HA 0.659 4.979 4.320 -0.000 0.000 0.273 286 K C -2.288 174.519 176.600 0.345 0.000 0.951 286 K CA -0.484 55.863 56.287 0.100 0.000 0.854 286 K CB 2.023 34.395 32.500 -0.214 0.000 1.424 286 K HN 0.238 nan 8.250 nan 0.000 0.427 287 A N 2.566 125.617 122.820 0.385 0.000 2.517 287 A HA 0.499 4.819 4.320 -0.000 0.000 0.297 287 A C -1.749 176.135 177.584 0.500 0.000 1.050 287 A CA -0.687 51.587 52.037 0.395 0.000 0.694 287 A CB 1.532 20.661 19.000 0.215 0.000 1.277 287 A HN 0.693 nan 8.150 nan 0.000 0.400 288 E N 1.199 121.584 120.200 0.308 0.000 2.185 288 E HA 0.558 4.908 4.350 -0.000 0.000 0.261 288 E C -1.792 174.851 176.600 0.071 0.000 0.879 288 E CA -0.091 56.479 56.400 0.283 0.000 0.756 288 E CB 1.884 31.698 29.700 0.189 0.000 1.152 288 E HN 0.508 nan 8.360 nan 0.000 0.416 289 F N 1.899 121.975 119.950 0.209 0.000 2.532 289 F HA 0.432 4.959 4.527 -0.000 0.000 0.321 289 F C 0.229 176.082 175.800 0.088 0.000 1.089 289 F CA -0.935 57.153 58.000 0.146 0.000 0.926 289 F CB 1.637 40.713 39.000 0.126 0.000 1.168 289 F HN -0.018 nan 8.300 nan 0.000 0.459 290 K N 4.280 124.782 120.400 0.170 0.000 2.559 290 K HA 0.439 4.759 4.320 -0.000 0.000 0.249 290 K C -1.307 175.245 176.600 -0.081 0.000 0.958 290 K CA -0.513 55.709 56.287 -0.108 0.000 0.901 290 K CB 2.244 34.570 32.500 -0.289 0.000 1.124 290 K HN 0.473 nan 8.250 nan 0.000 0.437 291 I N 3.659 124.180 120.570 -0.082 0.000 2.353 291 I HA 0.150 4.320 4.170 -0.000 0.000 0.293 291 I C 0.216 176.290 176.117 -0.071 0.000 0.992 291 I CA -0.206 61.097 61.300 0.005 0.000 1.268 291 I CB 0.898 38.933 38.000 0.058 0.000 1.387 291 I HN 0.288 nan 8.210 nan 0.000 0.478 292 K N 7.006 127.385 120.400 -0.035 0.000 2.425 292 K HA 0.625 4.945 4.320 -0.000 0.000 0.259 292 K C -0.616 175.799 176.600 -0.308 0.000 0.978 292 K CA -0.837 55.440 56.287 -0.018 0.000 0.883 292 K CB 1.795 34.471 32.500 0.294 0.000 1.110 292 K HN 0.455 nan 8.250 nan 0.000 0.436 293 R N 2.735 123.243 120.500 0.012 0.000 2.437 293 R HA 0.225 4.565 4.340 -0.000 0.000 0.310 293 R C -0.859 175.689 176.300 0.413 0.000 0.955 293 R CA -0.662 55.524 56.100 0.143 0.000 0.851 293 R CB 1.617 31.996 30.300 0.133 0.000 1.161 293 R HN 0.609 nan 8.270 nan 0.000 0.446 294 K N 2.010 122.783 120.400 0.622 0.000 2.202 294 K HA 0.452 4.771 4.320 -0.000 0.000 0.264 294 K C -1.252 175.551 176.600 0.340 0.000 1.010 294 K CA -0.136 56.485 56.287 0.557 0.000 0.940 294 K CB 1.261 34.019 32.500 0.429 0.000 0.983 294 K HN 0.664 nan 8.250 nan 0.000 0.475 295 A N 3.310 126.322 122.820 0.321 0.000 2.414 295 A HA 0.207 4.526 4.320 -0.000 0.000 0.286 295 A C -0.069 177.684 177.584 0.282 0.000 1.073 295 A CA -0.734 51.455 52.037 0.253 0.000 0.727 295 A CB 0.906 20.030 19.000 0.208 0.000 1.215 295 A HN 0.896 nan 8.150 nan 0.000 0.430 296 D N 0.945 121.485 120.400 0.233 0.000 2.084 296 D HA -0.068 4.572 4.640 -0.000 0.000 0.194 296 D C -0.206 176.313 176.300 0.366 0.000 0.990 296 D CA 2.076 56.215 54.000 0.233 0.000 0.826 296 D CB 0.192 41.096 40.800 0.174 0.000 0.971 296 D HN 0.476 nan 8.370 nan 0.000 0.453 297 F N 0.686 120.767 119.950 0.219 0.000 2.518 297 F HA 0.407 4.934 4.527 -0.000 0.000 0.323 297 F C -0.624 175.248 175.800 0.120 0.000 1.129 297 F CA -0.559 57.586 58.000 0.241 0.000 0.920 297 F CB 1.489 40.578 39.000 0.149 0.000 1.160 297 F HN -0.380 nan 8.300 nan 0.000 0.440 298 V N 0.000 119.568 119.914 -0.577 0.000 2.409 298 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 298 V CA 0.000 61.819 62.300 -0.801 0.000 1.235 298 V CB 0.000 31.285 31.823 -0.897 0.000 1.184 298 V HN 0.000 nan 8.190 nan 0.000 0.556