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 3ben_1_A DATA FIRST_RESID 4 DATA SEQUENCE EMPQPKTFGE LKNLPLLNTD KPVQALMKIA DELGEIFKFE APGRVTRYLS DATA SEQUENCE SQRLIKEACD ESRFDKNLSQ ALKFVRDFAG DGLFTSWTHE KNWKKAHNIL DATA SEQUENCE LPSFSQQAMK GYHAMMVDIA VQLVQKWERL NADEHIEVPE DMTRLTLDTI DATA SEQUENCE GLCGFNYRFN SFYRDQPHPF ITSMVRALDE AMNKLQRANP DDPAYDENKR DATA SEQUENCE QFQEDIKVMN DLVDKIIADR KASGEQSDDL LTHMLNGKDP ETGEPLDDEN DATA SEQUENCE IRYQIITFLI AGHETTSGLL SFALYFLVKN PHVLQKAAEE AARVLVDPVP DATA SEQUENCE SYKQVKQLKY VGMVLNEALR LWPTAPAFSL YAKEDTVLGG EYPLEKGDEL DATA SEQUENCE MVLIPQLHRD KTIWGDDVEE FRPERFENPS AIPQHAFKPF GNGQRACIGQ DATA SEQUENCE QFALHEATLV LGMMLKHFDF EDHTNYELDI KETLTLKPEG FVVKAKSKKI DATA SEQUENCE PLGG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.718 176.600 0.196 0.000 1.382 4 E CA 0.000 56.477 56.400 0.128 0.000 0.976 4 E CB 0.000 29.753 29.700 0.089 0.000 0.812 5 M N 2.024 121.728 119.600 0.174 0.000 2.238 5 M HA 0.418 5.748 4.480 1.416 0.000 0.350 5 M C -2.535 173.834 176.300 0.115 0.000 1.138 5 M CA -1.694 53.694 55.300 0.147 0.000 1.040 5 M CB 1.123 33.772 32.600 0.082 0.000 1.639 5 M HN 0.185 nan 8.290 nan 0.000 0.451 6 P HA 0.067 nan 4.420 nan 0.000 0.269 6 P C -1.825 175.558 177.300 0.139 0.000 1.217 6 P CA -0.114 63.050 63.100 0.107 0.000 0.783 6 P CB 0.424 32.187 31.700 0.106 0.000 0.898 7 Q N 1.595 121.445 119.800 0.082 0.000 2.309 7 Q HA 0.387 5.576 4.340 1.416 0.000 0.273 7 Q C -2.731 173.261 176.000 -0.014 0.000 1.040 7 Q CA -1.869 53.985 55.803 0.086 0.000 0.834 7 Q CB 1.949 30.727 28.738 0.066 0.000 1.345 7 Q HN 0.239 nan 8.270 nan 0.000 0.414 8 P HA 0.074 nan 4.420 nan 0.000 0.277 8 P C -1.098 176.153 177.300 -0.083 0.000 1.276 8 P CA -0.309 62.722 63.100 -0.115 0.000 0.788 8 P CB 0.482 32.089 31.700 -0.154 0.000 1.114 9 K N -0.451 119.894 120.400 -0.091 0.000 2.440 9 K HA 0.235 5.405 4.320 1.416 0.000 0.270 9 K C 0.119 176.642 176.600 -0.129 0.000 0.980 9 K CA -0.176 56.031 56.287 -0.133 0.000 0.953 9 K CB -0.434 31.953 32.500 -0.188 0.000 0.925 9 K HN 0.565 nan 8.250 nan 0.000 0.497 10 T N -1.361 113.075 114.554 -0.198 0.000 2.940 10 T HA 0.528 5.728 4.350 1.416 0.000 0.288 10 T C -0.409 174.117 174.700 -0.290 0.000 1.045 10 T CA -0.906 61.133 62.100 -0.102 0.000 1.018 10 T CB 0.602 69.439 68.868 -0.053 0.000 1.151 10 T HN 0.488 nan 8.240 nan 0.000 0.529 11 F N 0.952 120.868 119.950 -0.056 0.000 2.679 11 F HA 0.579 5.956 4.527 1.416 0.000 0.354 11 F C 1.478 177.261 175.800 -0.028 0.000 1.423 11 F CA -0.086 57.892 58.000 -0.036 0.000 1.141 11 F CB 0.327 39.308 39.000 -0.031 0.000 1.168 11 F HN 1.283 nan 8.300 nan 0.000 0.530 12 G N 1.657 110.500 108.800 0.071 0.000 2.583 12 G HA2 -0.387 4.423 3.960 1.416 0.000 0.292 12 G HA3 -0.387 4.423 3.960 1.416 0.000 0.292 12 G C 1.385 176.318 174.900 0.054 0.000 1.203 12 G CA 0.551 45.679 45.100 0.047 0.000 0.987 12 G HN 0.544 nan 8.290 nan 0.000 0.554 13 E N 0.827 121.056 120.200 0.048 0.000 2.333 13 E HA 0.020 5.219 4.350 1.416 0.000 0.198 13 E C 2.464 179.089 176.600 0.042 0.000 1.007 13 E CA 1.350 57.773 56.400 0.038 0.000 0.845 13 E CB -0.201 29.518 29.700 0.032 0.000 0.766 13 E HN 0.596 nan 8.360 nan 0.000 0.507 14 L N 0.601 121.861 121.223 0.062 0.000 2.552 14 L HA 0.048 5.238 4.340 1.416 0.000 0.227 14 L C 0.938 177.833 176.870 0.041 0.000 1.146 14 L CA 0.379 55.246 54.840 0.045 0.000 0.858 14 L CB -0.597 41.478 42.059 0.026 0.000 0.969 14 L HN 0.091 nan 8.230 nan 0.000 0.451 15 K N -0.163 120.274 120.400 0.061 0.000 1.844 15 K HA -0.347 4.823 4.320 1.416 0.000 0.160 15 K C 0.681 177.295 176.600 0.023 0.000 1.448 15 K CA 2.004 58.301 56.287 0.017 0.000 0.446 15 K CB -0.920 31.562 32.500 -0.029 0.000 0.635 15 K HN 0.185 nan 8.250 nan 0.000 0.848 16 N N 0.757 119.342 118.700 -0.191 0.000 2.398 16 N HA 0.047 5.637 4.740 1.416 0.000 0.188 16 N C 1.268 176.584 175.510 -0.324 0.000 1.122 16 N CA 0.283 53.104 53.050 -0.381 0.000 0.866 16 N CB 0.057 37.861 38.487 -1.138 0.000 0.970 16 N HN 0.255 nan 8.380 nan 0.000 0.462 17 L N 1.911 123.042 121.223 -0.153 0.000 2.043 17 L HA -0.055 5.134 4.340 1.416 0.000 0.212 17 L C -1.051 175.778 176.870 -0.067 0.000 1.075 17 L CA 1.981 56.834 54.840 0.020 0.000 0.752 17 L CB -0.997 41.082 42.059 0.033 0.000 0.891 17 L HN 0.044 nan 8.230 nan 0.000 0.432 18 P HA -0.139 nan 4.420 nan 0.000 0.223 18 P C 1.904 178.946 177.300 -0.430 0.000 1.144 18 P CA 1.120 63.850 63.100 -0.617 0.000 0.783 18 P CB -0.086 30.736 31.700 -1.463 0.000 0.771 19 L N -1.657 119.456 121.223 -0.184 0.000 2.265 19 L HA -0.112 5.078 4.340 1.416 0.000 0.215 19 L C 1.899 178.827 176.870 0.097 0.000 1.117 19 L CA 1.027 55.912 54.840 0.074 0.000 0.782 19 L CB -0.588 41.626 42.059 0.259 0.000 0.914 19 L HN 0.045 nan 8.230 nan 0.000 0.441 20 L N -0.753 120.536 121.223 0.111 0.000 2.592 20 L HA 0.050 5.239 4.340 1.416 0.000 0.227 20 L C 0.799 177.678 176.870 0.014 0.000 1.127 20 L CA -0.111 54.771 54.840 0.070 0.000 0.884 20 L CB -0.227 41.889 42.059 0.095 0.000 1.065 20 L HN 0.168 nan 8.230 nan 0.000 0.457 21 N N 1.242 119.925 118.700 -0.028 0.000 3.245 21 N HA 0.045 5.634 4.740 1.416 0.000 0.296 21 N C -0.488 175.005 175.510 -0.028 0.000 1.254 21 N CA 0.282 53.306 53.050 -0.043 0.000 1.190 21 N CB 0.046 38.480 38.487 -0.089 0.000 1.460 21 N HN 0.028 nan 8.380 nan 0.000 0.538 22 T N -0.870 113.678 114.554 -0.011 0.000 2.853 22 T HA 0.220 5.420 4.350 1.416 0.000 0.311 22 T C 0.222 174.919 174.700 -0.004 0.000 1.307 22 T CA -0.609 61.489 62.100 -0.004 0.000 1.019 22 T CB 0.890 69.761 68.868 0.005 0.000 1.264 22 T HN -0.001 nan 8.240 nan 0.000 0.497 23 D N 1.535 121.932 120.400 -0.006 0.000 2.219 23 D HA 0.074 5.563 4.640 1.416 0.000 0.205 23 D C 0.413 176.708 176.300 -0.008 0.000 0.970 23 D CA 1.227 55.222 54.000 -0.008 0.000 0.851 23 D CB 0.255 41.047 40.800 -0.013 0.000 0.943 23 D HN 0.461 nan 8.370 nan 0.000 0.488 24 K N 0.465 120.861 120.400 -0.007 0.000 2.877 24 K HA 0.161 5.331 4.320 1.416 0.000 0.176 24 K C -1.996 174.607 176.600 0.004 0.000 1.075 24 K CA -1.103 55.179 56.287 -0.007 0.000 0.939 24 K CB 2.358 34.847 32.500 -0.019 0.000 1.237 24 K HN -0.036 nan 8.250 nan 0.000 0.607 25 P HA -0.152 nan 4.420 nan 0.000 0.216 25 P C 1.389 178.689 177.300 -0.001 0.000 1.153 25 P CA 0.928 64.028 63.100 0.000 0.000 0.848 25 P CB 0.302 32.000 31.700 -0.004 0.000 0.787 26 V N 0.705 120.633 119.914 0.022 0.000 2.343 26 V HA -0.241 4.729 4.120 1.416 0.000 0.247 26 V C 2.869 179.005 176.094 0.069 0.000 1.051 26 V CA 1.956 64.284 62.300 0.046 0.000 1.036 26 V CB -1.500 30.372 31.823 0.081 0.000 0.654 26 V HN 0.116 nan 8.190 nan 0.000 0.451 27 Q N -0.134 119.712 119.800 0.077 0.000 2.124 27 Q HA -0.149 5.040 4.340 1.416 0.000 0.202 27 Q C 2.401 178.435 176.000 0.057 0.000 0.977 27 Q CA 1.697 57.559 55.803 0.099 0.000 0.850 27 Q CB -0.440 28.338 28.738 0.067 0.000 0.901 27 Q HN 0.682 nan 8.270 nan 0.000 0.429 28 A N 0.757 123.593 122.820 0.027 0.000 1.902 28 A HA -0.164 5.005 4.320 1.416 0.000 0.217 28 A C 2.033 179.609 177.584 -0.013 0.000 1.181 28 A CA 1.183 53.225 52.037 0.010 0.000 0.623 28 A CB -0.615 18.392 19.000 0.013 0.000 0.818 28 A HN 0.299 nan 8.150 nan 0.000 0.443 29 L N -1.255 119.953 121.223 -0.024 0.000 2.141 29 L HA -0.135 5.055 4.340 1.416 0.000 0.209 29 L C 2.791 179.674 176.870 0.021 0.000 1.094 29 L CA 1.104 55.919 54.840 -0.043 0.000 0.763 29 L CB -0.386 41.585 42.059 -0.146 0.000 0.908 29 L HN 0.401 nan 8.230 nan 0.000 0.437 30 M N -0.652 118.971 119.600 0.039 0.000 2.117 30 M HA -0.219 5.111 4.480 1.416 0.000 0.262 30 M C 2.246 178.562 176.300 0.026 0.000 1.065 30 M CA 1.772 57.104 55.300 0.053 0.000 1.114 30 M CB -0.276 32.371 32.600 0.078 0.000 1.361 30 M HN 0.094 nan 8.290 nan 0.000 0.408 31 K N 0.502 120.907 120.400 0.009 0.000 2.057 31 K HA -0.097 5.072 4.320 1.416 0.000 0.207 31 K C 1.797 178.355 176.600 -0.070 0.000 1.049 31 K CA 1.289 57.568 56.287 -0.014 0.000 0.931 31 K CB -0.312 32.183 32.500 -0.009 0.000 0.714 31 K HN 0.319 nan 8.250 nan 0.000 0.440 32 I N 1.216 121.705 120.570 -0.136 0.000 2.208 32 I HA -0.304 4.716 4.170 1.416 0.000 0.245 32 I C 2.537 178.458 176.117 -0.327 0.000 1.097 32 I CA 1.243 62.349 61.300 -0.324 0.000 1.363 32 I CB -0.422 37.236 38.000 -0.569 0.000 1.051 32 I HN 0.158 nan 8.210 nan 0.000 0.413 33 A N 0.290 123.048 122.820 -0.102 0.000 1.933 33 A HA -0.235 4.935 4.320 1.416 0.000 0.218 33 A C 1.956 179.563 177.584 0.039 0.000 1.175 33 A CA 1.944 54.044 52.037 0.104 0.000 0.628 33 A CB -0.562 18.581 19.000 0.238 0.000 0.814 33 A HN 0.352 nan 8.150 nan 0.000 0.444 34 D N -0.285 120.120 120.400 0.008 0.000 2.182 34 D HA -0.133 5.356 4.640 1.416 0.000 0.201 34 D C 1.893 178.188 176.300 -0.008 0.000 0.986 34 D CA 1.443 55.448 54.000 0.008 0.000 0.847 34 D CB -0.215 40.589 40.800 0.006 0.000 0.942 34 D HN 0.677 nan 8.370 nan 0.000 0.467 35 E N -0.393 119.781 120.200 -0.044 0.000 2.086 35 E HA 0.042 5.242 4.350 1.416 0.000 0.190 35 E C 2.065 178.639 176.600 -0.044 0.000 0.975 35 E CA 0.387 56.755 56.400 -0.052 0.000 0.813 35 E CB 0.274 29.922 29.700 -0.088 0.000 0.768 35 E HN 0.238 nan 8.360 nan 0.000 0.457 36 L N -0.927 120.260 121.223 -0.060 0.000 2.515 36 L HA 0.284 5.474 4.340 1.416 0.000 0.223 36 L C 1.100 178.010 176.870 0.066 0.000 1.079 36 L CA 0.248 55.077 54.840 -0.019 0.000 0.857 36 L CB 0.421 42.425 42.059 -0.091 0.000 1.050 36 L HN 0.209 nan 8.230 nan 0.000 0.476 37 G N 1.392 110.246 108.800 0.089 0.000 2.428 37 G HA2 -0.225 4.584 3.960 1.416 0.000 0.202 37 G HA3 -0.225 4.584 3.960 1.416 0.000 0.202 37 G C 0.399 175.383 174.900 0.140 0.000 1.247 37 G CA 0.036 45.198 45.100 0.103 0.000 1.020 37 G HN 0.348 nan 8.290 nan 0.000 0.529 38 E N -0.579 119.679 120.200 0.097 0.000 2.338 38 E HA 0.166 5.366 4.350 1.416 0.000 0.197 38 E C 1.165 177.769 176.600 0.006 0.000 1.007 38 E CA 1.279 57.715 56.400 0.059 0.000 0.849 38 E CB 0.708 30.438 29.700 0.049 0.000 0.774 38 E HN 0.851 nan 8.360 nan 0.000 0.506 39 I N 0.303 120.881 120.570 0.014 0.000 2.680 39 I HA 0.401 5.420 4.170 1.416 0.000 0.291 39 I C -1.763 174.383 176.117 0.049 0.000 1.244 39 I CA -1.290 59.939 61.300 -0.119 0.000 1.042 39 I CB 1.481 39.258 38.000 -0.373 0.000 1.277 39 I HN 0.067 nan 8.210 nan 0.000 0.423 40 F N 5.139 125.074 119.950 -0.025 0.000 2.631 40 F HA 0.589 5.965 4.527 1.415 0.000 0.308 40 F C -1.316 174.539 175.800 0.090 0.000 1.097 40 F CA -1.005 57.009 58.000 0.024 0.000 0.952 40 F CB 1.160 40.190 39.000 0.050 0.000 1.307 40 F HN 0.323 nan 8.300 nan 0.000 0.450 41 K N 1.987 122.561 120.400 0.291 0.000 2.174 41 K HA 0.525 5.694 4.320 1.416 0.000 0.275 41 K C -2.134 174.711 176.600 0.408 0.000 1.015 41 K CA -0.485 55.939 56.287 0.230 0.000 0.933 41 K CB 1.066 33.649 32.500 0.138 0.000 1.025 41 K HN 0.759 nan 8.250 nan 0.000 0.463 42 F N 3.338 123.424 119.950 0.226 0.000 2.539 42 F HA 0.305 5.683 4.527 1.417 0.000 0.328 42 F C -1.087 174.811 175.800 0.164 0.000 1.148 42 F CA -0.464 57.694 58.000 0.263 0.000 0.940 42 F CB 1.506 40.753 39.000 0.411 0.000 1.194 42 F HN 0.558 nan 8.300 nan 0.000 0.438 43 E N 4.348 124.494 120.200 -0.090 0.000 2.195 43 E HA 0.794 5.993 4.350 1.416 0.000 0.271 43 E C -1.112 175.452 176.600 -0.060 0.000 0.923 43 E CA -1.133 55.266 56.400 -0.002 0.000 0.790 43 E CB 2.116 31.807 29.700 -0.014 0.000 1.155 43 E HN 0.653 nan 8.360 nan 0.000 0.402 44 A N 3.089 125.950 122.820 0.069 0.000 2.485 44 A HA 0.674 5.844 4.320 1.416 0.000 0.292 44 A C -2.644 174.972 177.584 0.054 0.000 1.147 44 A CA -1.894 50.185 52.037 0.069 0.000 0.750 44 A CB 0.933 20.027 19.000 0.158 0.000 1.331 44 A HN 0.353 nan 8.150 nan 0.000 0.419 45 P HA 0.231 nan 4.420 nan 0.000 0.260 45 P C 0.996 178.322 177.300 0.043 0.000 1.185 45 P CA 2.319 65.442 63.100 0.039 0.000 0.763 45 P CB 0.374 32.096 31.700 0.036 0.000 0.776 46 G N 2.708 111.529 108.800 0.036 0.000 2.212 46 G HA2 -0.278 4.532 3.960 1.416 0.000 0.266 46 G HA3 -0.278 4.532 3.960 1.416 0.000 0.266 46 G C 0.103 175.026 174.900 0.038 0.000 0.978 46 G CA 0.448 45.567 45.100 0.033 0.000 0.632 46 G HN 0.791 nan 8.290 nan 0.000 0.537 47 R N -1.649 118.883 120.500 0.054 0.000 2.771 47 R HA 0.865 6.055 4.340 1.416 0.000 0.274 47 R C -1.410 174.943 176.300 0.089 0.000 0.987 47 R CA -0.688 55.451 56.100 0.065 0.000 0.908 47 R CB 2.498 32.839 30.300 0.068 0.000 1.213 47 R HN 0.803 nan 8.270 nan 0.000 0.468 48 V N 0.935 120.899 119.914 0.084 0.000 2.841 48 V HA 0.691 5.661 4.120 1.416 0.000 0.310 48 V C -1.400 174.744 176.094 0.084 0.000 1.090 48 V CA -0.203 62.159 62.300 0.105 0.000 0.930 48 V CB 2.694 34.562 31.823 0.075 0.000 1.014 48 V HN 1.030 nan 8.190 nan 0.000 0.425 49 T N 5.658 120.279 114.554 0.112 0.000 2.906 49 T HA 0.703 5.902 4.350 1.416 0.000 0.295 49 T C -0.980 173.697 174.700 -0.038 0.000 1.075 49 T CA -0.753 61.334 62.100 -0.021 0.000 1.005 49 T CB 1.774 70.575 68.868 -0.111 0.000 1.136 49 T HN 0.717 nan 8.240 nan 0.000 0.498 50 R N 0.536 120.914 120.500 -0.204 0.000 2.476 50 R HA 0.471 5.661 4.340 1.416 0.000 0.305 50 R C -1.531 174.489 176.300 -0.467 0.000 0.965 50 R CA -0.614 55.340 56.100 -0.243 0.000 0.867 50 R CB 1.100 31.273 30.300 -0.213 0.000 1.176 50 R HN 0.558 nan 8.270 nan 0.000 0.447 51 Y N 3.248 123.159 120.300 -0.648 0.000 2.327 51 Y HA 0.320 5.719 4.550 1.415 0.000 0.336 51 Y C 0.082 175.607 175.900 -0.625 0.000 1.035 51 Y CA -0.307 57.330 58.100 -0.771 0.000 1.165 51 Y CB 0.913 38.568 38.460 -1.342 0.000 1.181 51 Y HN 0.275 nan 8.280 nan 0.000 0.494 52 L N 2.651 123.670 121.223 -0.340 0.000 2.317 52 L HA 0.430 5.619 4.340 1.416 0.000 0.281 52 L C 0.451 177.223 176.870 -0.163 0.000 1.024 52 L CA -0.270 54.418 54.840 -0.253 0.000 0.810 52 L CB 1.757 43.642 42.059 -0.291 0.000 1.240 52 L HN 0.626 nan 8.230 nan 0.000 0.427 53 S N -0.518 115.133 115.700 -0.082 0.000 2.728 53 S HA 0.075 5.394 4.470 1.416 0.000 0.257 53 S C 0.303 174.907 174.600 0.007 0.000 1.060 53 S CA -0.333 57.853 58.200 -0.023 0.000 1.126 53 S CB 0.752 63.978 63.200 0.043 0.000 1.099 53 S HN 0.756 nan 8.310 nan 0.000 0.617 54 S N 0.974 116.674 115.700 0.001 0.000 2.549 54 S HA 0.428 5.748 4.470 1.416 0.000 0.297 54 S C 0.685 175.306 174.600 0.035 0.000 1.115 54 S CA -0.562 57.659 58.200 0.035 0.000 1.059 54 S CB 1.614 64.837 63.200 0.038 0.000 1.046 54 S HN 0.088 nan 8.310 nan 0.000 0.506 55 Q N 1.701 121.542 119.800 0.069 0.000 2.124 55 Q HA -0.179 5.010 4.340 1.416 0.000 0.202 55 Q C 2.089 178.120 176.000 0.051 0.000 0.977 55 Q CA 1.491 57.340 55.803 0.077 0.000 0.850 55 Q CB -0.297 28.491 28.738 0.082 0.000 0.901 55 Q HN 0.912 nan 8.270 nan 0.000 0.429 56 R N -0.132 120.392 120.500 0.040 0.000 2.096 56 R HA -0.146 5.043 4.340 1.416 0.000 0.240 56 R C 2.360 178.677 176.300 0.028 0.000 1.139 56 R CA 1.625 57.747 56.100 0.037 0.000 0.952 56 R CB -0.193 30.131 30.300 0.040 0.000 0.854 56 R HN 0.321 nan 8.270 nan 0.000 0.436 57 L N -0.213 121.015 121.223 0.008 0.000 2.202 57 L HA 0.011 5.201 4.340 1.416 0.000 0.205 57 L C 2.369 179.183 176.870 -0.093 0.000 1.083 57 L CA 0.428 55.251 54.840 -0.028 0.000 0.790 57 L CB -0.141 41.891 42.059 -0.045 0.000 0.942 57 L HN 0.206 nan 8.230 nan 0.000 0.452 58 I N 0.823 121.340 120.570 -0.089 0.000 2.315 58 I HA -0.298 4.722 4.170 1.416 0.000 0.248 58 I C 2.661 178.703 176.117 -0.125 0.000 1.117 58 I CA 1.293 62.512 61.300 -0.134 0.000 1.404 58 I CB -0.270 37.677 38.000 -0.089 0.000 1.071 58 I HN 0.331 nan 8.210 nan 0.000 0.419 59 K N 1.263 121.647 120.400 -0.026 0.000 2.103 59 K HA -0.218 4.952 4.320 1.416 0.000 0.207 59 K C 1.629 178.199 176.600 -0.050 0.000 1.048 59 K CA 1.645 57.936 56.287 0.007 0.000 0.930 59 K CB -0.367 32.230 32.500 0.162 0.000 0.716 59 K HN 0.384 nan 8.250 nan 0.000 0.444 60 E N 0.887 121.070 120.200 -0.027 0.000 2.047 60 E HA -0.119 5.080 4.350 1.416 0.000 0.191 60 E C 2.223 178.803 176.600 -0.033 0.000 0.987 60 E CA 0.947 57.361 56.400 0.022 0.000 0.799 60 E CB -0.184 29.550 29.700 0.057 0.000 0.752 60 E HN 0.522 nan 8.360 nan 0.000 0.449 61 A N 0.664 123.302 122.820 -0.304 0.000 2.032 61 A HA -0.201 4.969 4.320 1.416 0.000 0.221 61 A C 2.167 179.588 177.584 -0.272 0.000 1.165 61 A CA 1.091 52.740 52.037 -0.646 0.000 0.645 61 A CB -0.628 18.004 19.000 -0.613 0.000 0.807 61 A HN 0.346 nan 8.150 nan 0.000 0.453 62 C N 0.226 119.388 119.300 -0.230 0.000 2.626 62 C HA 0.121 5.431 4.460 1.416 0.000 0.266 62 C C 0.773 175.695 174.990 -0.113 0.000 1.317 62 C CA -0.544 58.316 59.018 -0.264 0.000 1.716 62 C CB -1.355 25.907 27.740 -0.797 0.000 1.819 62 C HN 0.541 nan 8.230 nan 0.000 0.578 63 D N 1.504 121.926 120.400 0.036 0.000 2.348 63 D HA 0.013 5.503 4.640 1.416 0.000 0.259 63 D C 1.039 177.394 176.300 0.091 0.000 1.296 63 D CA 0.349 54.408 54.000 0.099 0.000 0.931 63 D CB 0.386 41.264 40.800 0.131 0.000 1.067 63 D HN 0.471 nan 8.370 nan 0.000 0.503 64 E N 1.266 121.491 120.200 0.043 0.000 2.333 64 E HA -0.160 5.040 4.350 1.416 0.000 0.198 64 E C 1.790 178.367 176.600 -0.038 0.000 1.007 64 E CA 0.782 57.181 56.400 -0.001 0.000 0.845 64 E CB 0.153 29.850 29.700 -0.005 0.000 0.766 64 E HN 0.530 nan 8.360 nan 0.000 0.507 65 S N 0.458 116.140 115.700 -0.031 0.000 2.453 65 S HA -0.065 5.255 4.470 1.416 0.000 0.231 65 S C 1.796 176.309 174.600 -0.146 0.000 1.005 65 S CA 0.519 58.681 58.200 -0.064 0.000 0.949 65 S CB 0.089 63.267 63.200 -0.037 0.000 0.774 65 S HN 0.177 nan 8.310 nan 0.000 0.510 66 R N -1.086 119.291 120.500 -0.207 0.000 2.257 66 R HA 0.428 5.618 4.340 1.416 0.000 0.195 66 R C -0.755 175.007 176.300 -0.896 0.000 0.921 66 R CA 0.238 56.018 56.100 -0.533 0.000 1.069 66 R CB 0.399 30.352 30.300 -0.578 0.000 1.115 66 R HN 0.379 nan 8.270 nan 0.000 0.571 67 F N -0.105 119.737 119.950 -0.180 0.000 2.588 67 F HA 0.358 5.735 4.527 1.417 0.000 0.310 67 F C -0.502 175.090 175.800 -0.346 0.000 1.082 67 F CA -1.368 56.460 58.000 -0.286 0.000 0.929 67 F CB 1.996 40.874 39.000 -0.202 0.000 1.254 67 F HN -0.244 nan 8.300 nan 0.000 0.455 68 D N 0.784 120.932 120.400 -0.420 0.000 2.477 68 D HA 0.260 5.749 4.640 1.416 0.000 0.234 68 D C -1.140 175.030 176.300 -0.217 0.000 1.048 68 D CA -0.855 52.925 54.000 -0.367 0.000 0.959 68 D CB 1.904 42.455 40.800 -0.416 0.000 1.408 68 D HN 0.484 nan 8.370 nan 0.000 0.496 69 K N 1.618 121.961 120.400 -0.094 0.000 2.472 69 K HA 0.060 5.229 4.320 1.416 0.000 0.280 69 K C -0.488 176.212 176.600 0.167 0.000 1.028 69 K CA -0.036 56.224 56.287 -0.046 0.000 1.045 69 K CB 0.194 32.550 32.500 -0.239 0.000 0.902 69 K HN 0.360 nan 8.250 nan 0.000 0.478 70 N N 3.761 122.544 118.700 0.139 0.000 2.456 70 N HA 0.272 5.862 4.740 1.416 0.000 0.296 70 N C -1.339 174.004 175.510 -0.279 0.000 1.102 70 N CA -0.664 52.475 53.050 0.148 0.000 0.924 70 N CB 0.843 39.474 38.487 0.240 0.000 1.186 70 N HN 0.483 nan 8.380 nan 0.000 0.492 71 L N 2.372 123.213 121.223 -0.636 0.000 2.255 71 L HA 0.345 5.535 4.340 1.416 0.000 0.289 71 L C 0.638 177.354 176.870 -0.257 0.000 1.046 71 L CA -0.789 53.702 54.840 -0.582 0.000 0.816 71 L CB 0.735 42.230 42.059 -0.939 0.000 1.197 71 L HN 0.659 nan 8.230 nan 0.000 0.427 72 S N 1.444 117.037 115.700 -0.178 0.000 2.580 72 S HA -0.039 5.280 4.470 1.416 0.000 0.266 72 S C 0.882 175.390 174.600 -0.152 0.000 1.354 72 S CA -0.329 57.799 58.200 -0.119 0.000 1.008 72 S CB 1.245 64.392 63.200 -0.088 0.000 0.898 72 S HN 0.646 nan 8.310 nan 0.000 0.555 73 Q N 1.440 121.147 119.800 -0.156 0.000 2.135 73 Q HA -0.073 5.116 4.340 1.416 0.000 0.204 73 Q C 2.263 178.053 176.000 -0.350 0.000 0.981 73 Q CA 2.282 57.899 55.803 -0.311 0.000 0.856 73 Q CB -1.217 27.361 28.738 -0.266 0.000 0.902 73 Q HN 0.920 nan 8.270 nan 0.000 0.425 74 A N 0.195 122.954 122.820 -0.101 0.000 1.873 74 A HA -0.210 4.960 4.320 1.416 0.000 0.218 74 A C 2.112 179.693 177.584 -0.005 0.000 1.193 74 A CA 1.697 53.754 52.037 0.033 0.000 0.629 74 A CB -0.993 18.037 19.000 0.051 0.000 0.826 74 A HN 0.465 nan 8.150 nan 0.000 0.447 75 L N -1.034 120.154 121.223 -0.058 0.000 2.083 75 L HA -0.219 4.970 4.340 1.416 0.000 0.209 75 L C 2.616 179.396 176.870 -0.150 0.000 1.083 75 L CA 1.821 56.615 54.840 -0.076 0.000 0.752 75 L CB -0.492 41.509 42.059 -0.098 0.000 0.899 75 L HN 0.449 nan 8.230 nan 0.000 0.433 76 K N -0.594 119.677 120.400 -0.214 0.000 2.057 76 K HA -0.149 5.021 4.320 1.416 0.000 0.206 76 K C 2.000 178.508 176.600 -0.153 0.000 1.050 76 K CA 1.269 57.417 56.287 -0.231 0.000 0.935 76 K CB -0.141 32.175 32.500 -0.307 0.000 0.715 76 K HN 0.071 nan 8.250 nan 0.000 0.439 77 F N 0.514 120.434 119.950 -0.051 0.000 2.186 77 F HA -0.142 5.235 4.527 1.416 0.000 0.299 77 F C 2.201 177.979 175.800 -0.037 0.000 1.090 77 F CA 0.612 58.596 58.000 -0.026 0.000 1.307 77 F CB -0.778 38.197 39.000 -0.042 0.000 1.019 77 F HN -0.234 nan 8.300 nan 0.000 0.489 78 V N -0.148 119.774 119.914 0.013 0.000 2.626 78 V HA -0.224 4.745 4.120 1.416 0.000 0.252 78 V C 2.502 178.204 176.094 -0.653 0.000 1.067 78 V CA 1.413 63.464 62.300 -0.416 0.000 1.081 78 V CB -0.628 31.013 31.823 -0.302 0.000 0.686 78 V HN 0.222 nan 8.190 nan 0.000 0.468 79 R N 0.205 120.516 120.500 -0.314 0.000 2.200 79 R HA -0.190 5.000 4.340 1.416 0.000 0.234 79 R C 1.792 177.954 176.300 -0.230 0.000 1.127 79 R CA 1.477 57.403 56.100 -0.290 0.000 0.989 79 R CB -0.267 29.918 30.300 -0.192 0.000 0.869 79 R HN 0.522 nan 8.270 nan 0.000 0.459 80 D N -0.326 120.029 120.400 -0.075 0.000 2.265 80 D HA -0.189 5.301 4.640 1.416 0.000 0.208 80 D C 1.186 177.546 176.300 0.100 0.000 0.977 80 D CA 1.377 55.437 54.000 0.100 0.000 0.871 80 D CB -0.003 41.033 40.800 0.393 0.000 0.925 80 D HN 0.501 nan 8.370 nan 0.000 0.485 81 F N -2.417 117.530 119.950 -0.005 0.000 2.834 81 F HA 0.565 5.941 4.527 1.415 0.000 0.332 81 F C 1.710 177.524 175.800 0.022 0.000 1.056 81 F CA -0.323 57.667 58.000 -0.017 0.000 1.178 81 F CB -0.125 38.808 39.000 -0.110 0.000 1.037 81 F HN -0.115 nan 8.300 nan 0.000 0.580 82 A N 0.970 123.557 122.820 -0.390 0.000 2.238 82 A HA 0.583 5.753 4.320 1.416 0.000 0.210 82 A C 1.865 179.154 177.584 -0.492 0.000 1.179 82 A CA 0.602 52.492 52.037 -0.245 0.000 0.827 82 A CB -1.258 17.568 19.000 -0.289 0.000 0.856 82 A HN 0.801 nan 8.150 nan 0.000 0.488 83 G N 1.279 109.599 108.800 -0.800 0.000 2.614 83 G HA2 -0.375 4.435 3.960 1.416 0.000 0.303 83 G HA3 -0.375 4.435 3.960 1.416 0.000 0.303 83 G C 0.132 174.621 174.900 -0.684 0.000 1.270 83 G CA 0.579 44.883 45.100 -1.327 0.000 0.988 83 G HN 0.944 nan 8.290 nan 0.000 0.551 84 D N 1.298 121.372 120.400 -0.545 0.000 2.722 84 D HA 0.469 5.959 4.640 1.416 0.000 0.239 84 D C 1.122 177.418 176.300 -0.007 0.000 1.249 84 D CA 0.703 54.620 54.000 -0.138 0.000 0.830 84 D CB -0.412 40.391 40.800 0.004 0.000 1.025 84 D HN 0.842 nan 8.370 nan 0.000 0.486 85 G N 0.028 108.801 108.800 -0.045 0.000 2.750 85 G HA2 0.122 4.932 3.960 1.416 0.000 0.250 85 G HA3 0.122 4.932 3.960 1.416 0.000 0.250 85 G C 1.043 176.002 174.900 0.098 0.000 1.230 85 G CA -0.620 44.506 45.100 0.043 0.000 0.883 85 G HN 0.294 nan 8.290 nan 0.000 0.573 86 L N -0.553 120.760 121.223 0.150 0.000 2.083 86 L HA -0.071 5.119 4.340 1.416 0.000 0.209 86 L C 2.471 179.501 176.870 0.268 0.000 1.083 86 L CA 1.047 56.053 54.840 0.277 0.000 0.752 86 L CB -0.277 41.957 42.059 0.291 0.000 0.899 86 L HN 0.601 nan 8.230 nan 0.000 0.433 87 F N 0.418 120.402 119.950 0.057 0.000 2.293 87 F HA -0.143 5.233 4.527 1.415 0.000 0.297 87 F C 2.188 177.920 175.800 -0.113 0.000 1.089 87 F CA 1.447 59.442 58.000 -0.008 0.000 1.377 87 F CB 0.141 39.137 39.000 -0.007 0.000 1.051 87 F HN 0.042 nan 8.300 nan 0.000 0.511 88 T N -2.405 112.181 114.554 0.054 0.000 3.215 88 T HA 0.317 5.517 4.350 1.416 0.000 0.271 88 T C 0.299 174.849 174.700 -0.249 0.000 1.012 88 T CA -0.316 61.706 62.100 -0.130 0.000 0.899 88 T CB -0.238 68.557 68.868 -0.121 0.000 1.089 88 T HN -0.045 nan 8.240 nan 0.000 0.552 89 S N 1.067 116.655 115.700 -0.185 0.000 2.565 89 S HA 0.556 5.876 4.470 1.416 0.000 0.290 89 S C -0.634 173.755 174.600 -0.351 0.000 1.150 89 S CA -0.954 57.156 58.200 -0.149 0.000 1.058 89 S CB 0.601 63.878 63.200 0.128 0.000 1.032 89 S HN 0.541 nan 8.310 nan 0.000 0.510 90 W N 1.128 122.275 121.300 -0.256 0.000 2.202 90 W HA 0.215 5.726 4.660 1.417 0.000 0.332 90 W C 1.692 177.917 176.519 -0.490 0.000 1.263 90 W CA -0.378 56.688 57.345 -0.464 0.000 1.223 90 W CB -0.031 28.926 29.460 -0.839 0.000 1.128 90 W HN 0.613 nan 8.180 nan 0.000 0.573 91 T N 0.610 114.989 114.554 -0.291 0.000 2.803 91 T HA -0.273 4.927 4.350 1.416 0.000 0.269 91 T C 1.254 175.956 174.700 0.003 0.000 1.052 91 T CA 2.075 63.932 62.100 -0.406 0.000 1.136 91 T CB -0.392 68.224 68.868 -0.419 0.000 0.864 91 T HN 0.546 nan 8.240 nan 0.000 0.467 92 H N 0.427 119.587 119.070 0.149 0.000 2.551 92 H HA 0.379 5.785 4.556 1.416 0.000 0.266 92 H C 0.548 175.974 175.328 0.163 0.000 0.977 92 H CA -0.175 55.956 56.048 0.138 0.000 1.163 92 H CB -0.408 29.394 29.762 0.067 0.000 1.381 92 H HN 0.295 nan 8.280 nan 0.000 0.581 93 E N 1.868 122.145 120.200 0.128 0.000 2.344 93 E HA -0.015 5.184 4.350 1.416 0.000 0.270 93 E C 0.866 177.599 176.600 0.221 0.000 1.021 93 E CA -0.303 56.215 56.400 0.197 0.000 0.887 93 E CB 1.272 31.077 29.700 0.176 0.000 0.997 93 E HN 0.422 nan 8.360 nan 0.000 0.429 94 K N 3.490 123.996 120.400 0.175 0.000 2.089 94 K HA -0.265 4.904 4.320 1.416 0.000 0.210 94 K C 1.167 177.847 176.600 0.133 0.000 1.048 94 K CA 1.570 57.944 56.287 0.145 0.000 0.926 94 K CB 0.086 32.651 32.500 0.107 0.000 0.714 94 K HN 0.354 nan 8.250 nan 0.000 0.448 95 N N -0.181 118.600 118.700 0.135 0.000 2.453 95 N HA -0.142 5.448 4.740 1.416 0.000 0.183 95 N C 1.091 176.661 175.510 0.100 0.000 1.041 95 N CA 0.855 53.970 53.050 0.108 0.000 0.900 95 N CB -0.209 38.348 38.487 0.116 0.000 0.961 95 N HN 0.394 nan 8.380 nan 0.000 0.443 96 W N 2.125 123.460 121.300 0.058 0.000 2.381 96 W HA -0.130 5.379 4.660 1.415 0.000 0.321 96 W C 2.343 178.916 176.519 0.089 0.000 1.196 96 W CA 1.494 58.869 57.345 0.050 0.000 1.304 96 W CB -0.392 29.068 29.460 -0.001 0.000 1.166 96 W HN -0.156 nan 8.180 nan 0.000 0.473 97 K N 1.028 121.332 120.400 -0.159 0.000 2.148 97 K HA -0.181 4.989 4.320 1.416 0.000 0.204 97 K C 2.124 178.573 176.600 -0.252 0.000 1.050 97 K CA 1.880 57.915 56.287 -0.419 0.000 0.942 97 K CB -0.513 32.004 32.500 0.027 0.000 0.724 97 K HN 0.146 nan 8.250 nan 0.000 0.446 98 K N -0.436 119.899 120.400 -0.108 0.000 2.002 98 K HA -0.106 5.064 4.320 1.416 0.000 0.209 98 K C 1.897 178.452 176.600 -0.076 0.000 1.048 98 K CA 1.461 57.717 56.287 -0.052 0.000 0.930 98 K CB -0.281 32.221 32.500 0.003 0.000 0.714 98 K HN 0.179 nan 8.250 nan 0.000 0.438 99 A N 0.154 122.915 122.820 -0.098 0.000 1.969 99 A HA -0.182 4.987 4.320 1.416 0.000 0.218 99 A C 1.917 179.445 177.584 -0.093 0.000 1.169 99 A CA 1.772 53.778 52.037 -0.052 0.000 0.635 99 A CB -0.841 18.155 19.000 -0.006 0.000 0.810 99 A HN 0.639 nan 8.150 nan 0.000 0.445 100 H N 0.661 119.484 119.070 -0.411 0.000 2.319 100 H HA -0.115 5.290 4.556 1.416 0.000 0.299 100 H C 1.892 177.095 175.328 -0.209 0.000 1.092 100 H CA 2.204 58.000 56.048 -0.419 0.000 1.302 100 H CB -0.099 29.076 29.762 -0.979 0.000 1.373 100 H HN 0.394 nan 8.280 nan 0.000 0.497 101 N N 0.163 118.744 118.700 -0.198 0.000 2.188 101 N HA -0.103 5.486 4.740 1.416 0.000 0.184 101 N C 2.063 177.501 175.510 -0.119 0.000 1.018 101 N CA 1.391 54.346 53.050 -0.159 0.000 0.858 101 N CB -0.151 38.304 38.487 -0.052 0.000 0.989 101 N HN 0.467 nan 8.380 nan 0.000 0.426 102 I N 0.293 120.823 120.570 -0.067 0.000 2.353 102 I HA -0.162 4.858 4.170 1.416 0.000 0.248 102 I C 1.714 177.835 176.117 0.006 0.000 1.119 102 I CA 0.845 62.136 61.300 -0.016 0.000 1.417 102 I CB 0.016 38.031 38.000 0.024 0.000 1.078 102 I HN 0.033 nan 8.210 nan 0.000 0.421 103 L N -0.731 120.511 121.223 0.033 0.000 2.416 103 L HA -0.043 5.147 4.340 1.416 0.000 0.216 103 L C 2.234 179.198 176.870 0.157 0.000 1.098 103 L CA 0.067 55.001 54.840 0.157 0.000 0.840 103 L CB -0.126 42.139 42.059 0.343 0.000 0.981 103 L HN 0.183 nan 8.230 nan 0.000 0.462 104 L N 1.216 122.424 121.223 -0.025 0.000 2.013 104 L HA -0.147 5.042 4.340 1.416 0.000 0.212 104 L C -0.472 176.418 176.870 0.033 0.000 1.073 104 L CA 2.263 57.084 54.840 -0.033 0.000 0.753 104 L CB -1.262 40.643 42.059 -0.255 0.000 0.890 104 L HN 0.111 nan 8.230 nan 0.000 0.432 105 P HA -0.079 nan 4.420 nan 0.000 0.222 105 P C 1.494 178.738 177.300 -0.092 0.000 1.147 105 P CA 1.246 64.303 63.100 -0.071 0.000 0.790 105 P CB 0.017 31.638 31.700 -0.132 0.000 0.780 106 S N -2.146 113.505 115.700 -0.081 0.000 2.603 106 S HA 0.103 5.423 4.470 1.416 0.000 0.220 106 S C 0.677 175.159 174.600 -0.197 0.000 0.967 106 S CA 0.537 58.651 58.200 -0.144 0.000 0.920 106 S CB -0.600 62.532 63.200 -0.113 0.000 0.773 106 S HN 0.130 nan 8.310 nan 0.000 0.529 107 F N 1.441 121.433 119.950 0.070 0.000 2.724 107 F HA 0.280 5.655 4.527 1.414 0.000 0.310 107 F C 1.124 176.975 175.800 0.085 0.000 1.107 107 F CA -0.650 57.413 58.000 0.104 0.000 1.218 107 F CB 0.157 39.167 39.000 0.016 0.000 1.042 107 F HN 0.011 nan 8.300 nan 0.000 0.540 108 S N -0.822 114.979 115.700 0.169 0.000 2.624 108 S HA 0.118 5.437 4.470 1.416 0.000 0.263 108 S C 1.296 175.951 174.600 0.092 0.000 1.287 108 S CA -0.461 57.801 58.200 0.103 0.000 0.990 108 S CB 1.226 64.444 63.200 0.030 0.000 0.950 108 S HN 0.175 nan 8.310 nan 0.000 0.561 109 Q N 0.547 120.394 119.800 0.079 0.000 2.112 109 Q HA -0.193 4.997 4.340 1.416 0.000 0.206 109 Q C 2.210 178.223 176.000 0.022 0.000 0.987 109 Q CA 2.268 58.124 55.803 0.088 0.000 0.858 109 Q CB -0.791 28.008 28.738 0.101 0.000 0.905 109 Q HN 0.898 nan 8.270 nan 0.000 0.420 110 Q N -0.465 119.315 119.800 -0.034 0.000 2.096 110 Q HA -0.114 5.076 4.340 1.416 0.000 0.204 110 Q C 1.821 177.700 176.000 -0.201 0.000 0.982 110 Q CA 2.216 57.941 55.803 -0.129 0.000 0.850 110 Q CB -0.756 27.919 28.738 -0.106 0.000 0.901 110 Q HN 0.433 nan 8.270 nan 0.000 0.422 111 A N -0.080 122.644 122.820 -0.160 0.000 2.024 111 A HA -0.187 4.983 4.320 1.416 0.000 0.220 111 A C 1.887 179.269 177.584 -0.337 0.000 1.164 111 A CA 1.739 53.615 52.037 -0.269 0.000 0.643 111 A CB -0.555 18.335 19.000 -0.182 0.000 0.806 111 A HN 0.457 nan 8.150 nan 0.000 0.451 112 M N -0.233 119.288 119.600 -0.131 0.000 2.279 112 M HA -0.108 5.222 4.480 1.416 0.000 0.264 112 M C 1.723 177.883 176.300 -0.233 0.000 1.062 112 M CA 1.309 56.562 55.300 -0.078 0.000 1.099 112 M CB -1.123 31.419 32.600 -0.096 0.000 1.394 112 M HN 0.432 nan 8.290 nan 0.000 0.426 113 K N -0.193 119.915 120.400 -0.487 0.000 2.097 113 K HA -0.087 5.083 4.320 1.416 0.000 0.206 113 K C 2.120 178.558 176.600 -0.269 0.000 1.049 113 K CA 1.353 57.286 56.287 -0.590 0.000 0.933 113 K CB -0.452 31.622 32.500 -0.709 0.000 0.717 113 K HN 0.474 nan 8.250 nan 0.000 0.442 114 G N -0.037 108.572 108.800 -0.318 0.000 2.430 114 G HA2 -0.192 4.618 3.960 1.416 0.000 0.216 114 G HA3 -0.192 4.618 3.960 1.416 0.000 0.216 114 G C 0.995 175.786 174.900 -0.182 0.000 1.146 114 G CA 0.406 45.337 45.100 -0.282 0.000 0.793 114 G HN 0.198 nan 8.290 nan 0.000 0.537 115 Y N -0.234 120.051 120.300 -0.025 0.000 2.457 115 Y HA 0.071 5.469 4.550 1.415 0.000 0.292 115 Y C 2.379 178.290 175.900 0.018 0.000 1.125 115 Y CA 0.219 58.314 58.100 -0.007 0.000 1.254 115 Y CB -0.860 37.589 38.460 -0.019 0.000 1.012 115 Y HN 0.420 nan 8.280 nan 0.000 0.555 116 H N 0.247 119.382 119.070 0.109 0.000 2.319 116 H HA -0.215 5.189 4.556 1.413 0.000 0.297 116 H C 2.265 177.667 175.328 0.123 0.000 1.097 116 H CA 1.949 58.095 56.048 0.164 0.000 1.285 116 H CB -0.100 29.790 29.762 0.212 0.000 1.368 116 H HN 0.236 nan 8.280 nan 0.000 0.495 117 A N 0.344 123.244 122.820 0.134 0.000 1.902 117 A HA -0.173 4.997 4.320 1.416 0.000 0.217 117 A C 2.288 179.874 177.584 0.003 0.000 1.181 117 A CA 1.870 53.946 52.037 0.064 0.000 0.623 117 A CB -0.408 18.642 19.000 0.084 0.000 0.818 117 A HN 0.443 nan 8.150 nan 0.000 0.443 118 M N -0.977 118.641 119.600 0.030 0.000 2.319 118 M HA 0.037 5.366 4.480 1.416 0.000 0.265 118 M C 2.178 178.478 176.300 -0.000 0.000 1.068 118 M CA 1.065 56.382 55.300 0.027 0.000 1.118 118 M CB -1.168 31.467 32.600 0.058 0.000 1.395 118 M HN 0.462 nan 8.290 nan 0.000 0.435 119 M N -0.690 118.888 119.600 -0.038 0.000 2.117 119 M HA -0.175 5.155 4.480 1.416 0.000 0.262 119 M C 2.153 178.384 176.300 -0.115 0.000 1.065 119 M CA 1.265 56.514 55.300 -0.084 0.000 1.114 119 M CB -0.624 31.899 32.600 -0.127 0.000 1.361 119 M HN 0.028 nan 8.290 nan 0.000 0.408 120 V N 0.675 120.478 119.914 -0.183 0.000 2.407 120 V HA -0.289 4.681 4.120 1.416 0.000 0.248 120 V C 2.198 178.247 176.094 -0.076 0.000 1.055 120 V CA 2.038 64.251 62.300 -0.146 0.000 1.049 120 V CB -0.825 30.912 31.823 -0.144 0.000 0.662 120 V HN 0.529 nan 8.190 nan 0.000 0.455 121 D N 0.422 120.795 120.400 -0.045 0.000 2.116 121 D HA -0.193 5.296 4.640 1.416 0.000 0.193 121 D C 2.009 178.296 176.300 -0.022 0.000 0.998 121 D CA 1.677 55.664 54.000 -0.021 0.000 0.836 121 D CB 0.009 40.813 40.800 0.006 0.000 0.951 121 D HN 0.335 nan 8.370 nan 0.000 0.449 122 I N 1.208 121.781 120.570 0.005 0.000 2.353 122 I HA -0.098 4.922 4.170 1.416 0.000 0.248 122 I C 2.700 178.791 176.117 -0.043 0.000 1.119 122 I CA 0.697 62.025 61.300 0.047 0.000 1.417 122 I CB -1.649 36.431 38.000 0.132 0.000 1.078 122 I HN -0.032 nan 8.210 nan 0.000 0.421 123 A N 0.880 123.658 122.820 -0.070 0.000 1.933 123 A HA -0.119 5.051 4.320 1.416 0.000 0.218 123 A C 2.563 180.033 177.584 -0.190 0.000 1.175 123 A CA 1.556 53.523 52.037 -0.118 0.000 0.628 123 A CB -0.895 18.050 19.000 -0.092 0.000 0.814 123 A HN 0.234 nan 8.150 nan 0.000 0.444 124 V N 0.080 119.895 119.914 -0.164 0.000 2.407 124 V HA -0.313 4.657 4.120 1.416 0.000 0.248 124 V C 2.625 178.548 176.094 -0.284 0.000 1.055 124 V CA 2.199 64.384 62.300 -0.192 0.000 1.049 124 V CB -0.865 30.882 31.823 -0.127 0.000 0.662 124 V HN 0.647 nan 8.190 nan 0.000 0.455 125 Q N -0.733 118.870 119.800 -0.329 0.000 2.096 125 Q HA -0.204 4.986 4.340 1.416 0.000 0.204 125 Q C 2.351 177.744 176.000 -1.012 0.000 0.982 125 Q CA 1.483 56.945 55.803 -0.569 0.000 0.850 125 Q CB -0.303 28.128 28.738 -0.511 0.000 0.901 125 Q HN 0.477 nan 8.270 nan 0.000 0.422 126 L N 0.666 121.296 121.223 -0.987 0.000 1.989 126 L HA -0.166 5.024 4.340 1.416 0.000 0.211 126 L C 2.225 178.607 176.870 -0.813 0.000 1.071 126 L CA 1.619 55.867 54.840 -0.987 0.000 0.749 126 L CB -0.704 41.013 42.059 -0.571 0.000 0.890 126 L HN 0.115 nan 8.230 nan 0.000 0.431 127 V N 0.207 119.827 119.914 -0.490 0.000 2.343 127 V HA -0.308 4.661 4.120 1.416 0.000 0.247 127 V C 2.669 178.703 176.094 -0.099 0.000 1.051 127 V CA 1.773 63.958 62.300 -0.191 0.000 1.036 127 V CB -0.554 31.144 31.823 -0.208 0.000 0.654 127 V HN 0.535 nan 8.190 nan 0.000 0.451 128 Q N -0.232 119.435 119.800 -0.222 0.000 2.084 128 Q HA -0.255 4.935 4.340 1.416 0.000 0.202 128 Q C 2.367 178.300 176.000 -0.111 0.000 0.978 128 Q CA 1.800 57.515 55.803 -0.147 0.000 0.844 128 Q CB -0.244 28.384 28.738 -0.183 0.000 0.898 128 Q HN 0.608 nan 8.270 nan 0.000 0.426 129 K N 0.110 120.369 120.400 -0.234 0.000 2.009 129 K HA -0.201 4.968 4.320 1.416 0.000 0.210 129 K C 1.638 178.322 176.600 0.140 0.000 1.049 129 K CA 1.607 57.839 56.287 -0.092 0.000 0.929 129 K CB -0.069 32.352 32.500 -0.132 0.000 0.714 129 K HN 0.220 nan 8.250 nan 0.000 0.440 130 W N 1.823 123.052 121.300 -0.118 0.000 2.388 130 W HA -0.063 5.439 4.660 1.405 0.000 0.294 130 W C 1.956 178.475 176.519 0.002 0.000 1.212 130 W CA 0.427 57.660 57.345 -0.188 0.000 1.271 130 W CB -0.658 28.452 29.460 -0.584 0.000 1.126 130 W HN 0.219 nan 8.180 nan 0.000 0.535 131 E N 0.091 120.532 120.200 0.402 0.000 2.204 131 E HA -0.153 5.047 4.350 1.416 0.000 0.195 131 E C 1.785 178.468 176.600 0.138 0.000 0.990 131 E CA 1.041 57.620 56.400 0.299 0.000 0.821 131 E CB -0.307 29.486 29.700 0.156 0.000 0.750 131 E HN 0.385 nan 8.360 nan 0.000 0.477 132 R N 0.058 120.612 120.500 0.091 0.000 2.317 132 R HA 0.213 5.402 4.340 1.416 0.000 0.208 132 R C 0.643 176.956 176.300 0.022 0.000 0.914 132 R CA -0.190 55.932 56.100 0.037 0.000 1.060 132 R CB 0.240 30.545 30.300 0.009 0.000 1.015 132 R HN 0.028 nan 8.270 nan 0.000 0.498 133 L N 1.711 122.948 121.223 0.025 0.000 2.439 133 L HA 0.066 5.256 4.340 1.416 0.000 0.269 133 L C 0.471 177.324 176.870 -0.028 0.000 1.179 133 L CA -0.210 54.616 54.840 -0.024 0.000 0.828 133 L CB 0.263 42.275 42.059 -0.078 0.000 1.106 133 L HN 0.142 nan 8.230 nan 0.000 0.467 134 N N 0.951 119.626 118.700 -0.041 0.000 2.424 134 N HA 0.125 5.715 4.740 1.416 0.000 0.257 134 N C 0.737 176.217 175.510 -0.049 0.000 1.250 134 N CA 0.136 53.164 53.050 -0.036 0.000 0.946 134 N CB 1.225 39.694 38.487 -0.032 0.000 1.175 134 N HN 0.723 nan 8.380 nan 0.000 0.477 135 A N 0.624 123.421 122.820 -0.039 0.000 1.972 135 A HA -0.187 4.983 4.320 1.416 0.000 0.219 135 A C 1.220 178.769 177.584 -0.058 0.000 1.169 135 A CA 1.705 53.715 52.037 -0.046 0.000 0.635 135 A CB -0.354 18.627 19.000 -0.032 0.000 0.810 135 A HN 0.787 nan 8.150 nan 0.000 0.446 136 D N -0.315 120.056 120.400 -0.047 0.000 2.319 136 D HA 0.065 5.555 4.640 1.416 0.000 0.230 136 D C 0.336 176.609 176.300 -0.044 0.000 1.094 136 D CA 0.061 54.037 54.000 -0.040 0.000 0.856 136 D CB -0.214 40.575 40.800 -0.019 0.000 0.915 136 D HN 0.568 nan 8.370 nan 0.000 0.517 137 E N 0.035 120.186 120.200 -0.081 0.000 2.254 137 E HA 0.328 5.528 4.350 1.416 0.000 0.258 137 E C 0.230 176.738 176.600 -0.152 0.000 1.033 137 E CA -0.782 55.548 56.400 -0.117 0.000 0.893 137 E CB 1.119 30.728 29.700 -0.152 0.000 1.204 137 E HN 0.371 nan 8.360 nan 0.000 0.425 138 H N -1.207 117.732 119.070 -0.219 0.000 2.960 138 H HA 0.520 5.925 4.556 1.415 0.000 0.338 138 H C -1.073 174.081 175.328 -0.289 0.000 1.261 138 H CA -0.982 54.878 56.048 -0.314 0.000 1.136 138 H CB 0.644 30.228 29.762 -0.297 0.000 1.875 138 H HN 0.314 nan 8.280 nan 0.000 0.550 139 I N 1.173 121.581 120.570 -0.270 0.000 2.377 139 I HA 0.128 5.148 4.170 1.416 0.000 0.293 139 I C -0.049 175.969 176.117 -0.164 0.000 0.987 139 I CA -0.445 60.638 61.300 -0.362 0.000 1.185 139 I CB 1.774 39.322 38.000 -0.753 0.000 1.341 139 I HN 0.453 nan 8.210 nan 0.000 0.455 140 E N 5.212 125.347 120.200 -0.110 0.000 2.001 140 E HA 0.126 5.325 4.350 1.416 0.000 0.279 140 E C 0.670 177.208 176.600 -0.103 0.000 1.045 140 E CA -0.261 56.092 56.400 -0.078 0.000 0.833 140 E CB 1.374 31.055 29.700 -0.031 0.000 1.077 140 E HN 0.467 nan 8.360 nan 0.000 0.397 141 V N 5.353 125.125 119.914 -0.236 0.000 2.237 141 V HA -0.185 4.785 4.120 1.416 0.000 0.245 141 V C -0.983 175.092 176.094 -0.032 0.000 1.046 141 V CA 1.691 63.887 62.300 -0.174 0.000 1.007 141 V CB -1.059 30.479 31.823 -0.475 0.000 0.638 141 V HN 0.555 nan 8.190 nan 0.000 0.445 142 P HA -0.120 nan 4.420 nan 0.000 0.216 142 P C 1.435 178.701 177.300 -0.057 0.000 1.150 142 P CA 1.259 64.324 63.100 -0.059 0.000 0.837 142 P CB 0.003 31.644 31.700 -0.098 0.000 0.786 143 E N -0.346 119.824 120.200 -0.050 0.000 2.058 143 E HA -0.180 5.019 4.350 1.416 0.000 0.194 143 E C 1.773 178.346 176.600 -0.045 0.000 0.997 143 E CA 1.354 57.724 56.400 -0.051 0.000 0.801 143 E CB -0.932 28.748 29.700 -0.034 0.000 0.746 143 E HN 0.253 nan 8.360 nan 0.000 0.450 144 D N -0.696 119.728 120.400 0.041 0.000 2.183 144 D HA -0.068 5.422 4.640 1.416 0.000 0.203 144 D C 1.690 178.029 176.300 0.064 0.000 0.969 144 D CA 0.725 54.789 54.000 0.108 0.000 0.842 144 D CB -0.011 41.027 40.800 0.396 0.000 0.957 144 D HN 0.117 nan 8.370 nan 0.000 0.484 145 M N 0.245 119.886 119.600 0.068 0.000 2.229 145 M HA -0.063 5.267 4.480 1.416 0.000 0.264 145 M C 1.998 178.286 176.300 -0.020 0.000 1.063 145 M CA 1.024 56.351 55.300 0.045 0.000 1.114 145 M CB -1.179 31.455 32.600 0.056 0.000 1.387 145 M HN -0.079 nan 8.290 nan 0.000 0.420 146 T N 0.043 114.545 114.554 -0.088 0.000 2.857 146 T HA -0.047 5.153 4.350 1.416 0.000 0.266 146 T C 1.997 176.606 174.700 -0.152 0.000 1.048 146 T CA 0.879 62.880 62.100 -0.165 0.000 1.139 146 T CB -0.085 68.614 68.868 -0.281 0.000 0.874 146 T HN 0.364 nan 8.240 nan 0.000 0.455 147 R N 0.429 120.792 120.500 -0.228 0.000 2.091 147 R HA -0.053 5.137 4.340 1.416 0.000 0.238 147 R C 2.437 178.570 176.300 -0.278 0.000 1.136 147 R CA 1.267 57.108 56.100 -0.432 0.000 0.959 147 R CB -0.612 29.055 30.300 -1.055 0.000 0.856 147 R HN 0.304 nan 8.270 nan 0.000 0.437 148 L N 0.648 121.817 121.223 -0.089 0.000 2.005 148 L HA -0.170 5.020 4.340 1.416 0.000 0.207 148 L C 2.542 179.473 176.870 0.102 0.000 1.072 148 L CA 2.211 57.129 54.840 0.130 0.000 0.744 148 L CB -0.539 41.612 42.059 0.153 0.000 0.895 148 L HN 0.291 nan 8.230 nan 0.000 0.433 149 T N -2.164 112.431 114.554 0.069 0.000 2.812 149 T HA -0.201 4.999 4.350 1.416 0.000 0.264 149 T C 1.887 176.670 174.700 0.139 0.000 1.042 149 T CA 1.245 63.414 62.100 0.116 0.000 1.140 149 T CB -0.785 68.148 68.868 0.108 0.000 0.870 149 T HN 0.305 nan 8.240 nan 0.000 0.445 150 L N 1.955 123.230 121.223 0.087 0.000 2.017 150 L HA -0.020 5.170 4.340 1.416 0.000 0.208 150 L C 1.831 178.796 176.870 0.159 0.000 1.073 150 L CA 2.116 57.002 54.840 0.077 0.000 0.745 150 L CB -0.937 41.114 42.059 -0.014 0.000 0.894 150 L HN 0.083 nan 8.230 nan 0.000 0.432 151 D N -1.118 119.390 120.400 0.180 0.000 2.178 151 D HA -0.140 5.349 4.640 1.416 0.000 0.202 151 D C 2.087 178.539 176.300 0.254 0.000 0.974 151 D CA 1.604 55.778 54.000 0.289 0.000 0.841 151 D CB -0.191 40.756 40.800 0.245 0.000 0.953 151 D HN 0.393 nan 8.370 nan 0.000 0.478 152 T N 0.485 115.166 114.554 0.212 0.000 2.737 152 T HA -0.117 5.083 4.350 1.416 0.000 0.265 152 T C 1.904 176.749 174.700 0.241 0.000 1.038 152 T CA 0.461 62.680 62.100 0.199 0.000 1.144 152 T CB -0.215 68.761 68.868 0.180 0.000 0.866 152 T HN 0.066 nan 8.240 nan 0.000 0.434 153 I N 1.672 122.394 120.570 0.254 0.000 2.315 153 I HA 0.025 5.045 4.170 1.416 0.000 0.248 153 I C 2.434 178.596 176.117 0.075 0.000 1.117 153 I CA 1.098 62.460 61.300 0.103 0.000 1.404 153 I CB -0.923 37.129 38.000 0.085 0.000 1.071 153 I HN 0.245 nan 8.210 nan 0.000 0.419 154 G N 0.325 109.332 108.800 0.344 0.000 2.418 154 G HA2 -0.260 4.549 3.960 1.416 0.000 0.217 154 G HA3 -0.260 4.549 3.960 1.416 0.000 0.217 154 G C 1.599 176.606 174.900 0.179 0.000 1.158 154 G CA 1.149 46.540 45.100 0.485 0.000 0.771 154 G HN 0.435 nan 8.290 nan 0.000 0.545 155 L N 0.198 121.488 121.223 0.112 0.000 2.084 155 L HA 0.133 5.322 4.340 1.416 0.000 0.202 155 L C 2.782 179.638 176.870 -0.023 0.000 1.074 155 L CA 1.451 56.318 54.840 0.045 0.000 0.757 155 L CB -0.752 41.347 42.059 0.067 0.000 0.918 155 L HN 0.218 nan 8.230 nan 0.000 0.444 156 C N 0.226 119.510 119.300 -0.027 0.000 2.425 156 C HA -0.006 5.303 4.460 1.416 0.000 0.277 156 C C 2.728 177.567 174.990 -0.251 0.000 1.280 156 C CA 0.650 59.649 59.018 -0.033 0.000 1.744 156 C CB -1.846 25.906 27.740 0.020 0.000 1.989 156 C HN 0.763 nan 8.230 nan 0.000 0.491 157 G N -0.486 107.939 108.800 -0.624 0.000 2.394 157 G HA2 -0.039 4.771 3.960 1.416 0.000 0.214 157 G HA3 -0.039 4.771 3.960 1.416 0.000 0.214 157 G C 0.841 175.081 174.900 -1.100 0.000 1.176 157 G CA 0.961 45.266 45.100 -1.325 0.000 0.786 157 G HN 0.542 nan 8.290 nan 0.000 0.533 158 F N -1.390 118.584 119.950 0.041 0.000 2.936 158 F HA 0.359 5.736 4.527 1.417 0.000 0.334 158 F C 0.568 176.386 175.800 0.031 0.000 1.170 158 F CA -1.181 56.834 58.000 0.025 0.000 1.104 158 F CB -0.676 38.330 39.000 0.010 0.000 1.216 158 F HN 0.071 nan 8.300 nan 0.000 0.518 159 N N 1.285 120.038 118.700 0.088 0.000 2.727 159 N HA -0.313 5.277 4.740 1.416 0.000 0.249 159 N C -1.026 174.538 175.510 0.090 0.000 1.048 159 N CA 0.518 53.606 53.050 0.063 0.000 0.714 159 N CB -1.418 37.093 38.487 0.040 0.000 0.959 159 N HN 0.563 nan 8.380 nan 0.000 0.544 160 Y N 0.240 120.517 120.300 -0.039 0.000 2.364 160 Y HA 0.545 5.944 4.550 1.416 0.000 0.340 160 Y C 0.051 175.813 175.900 -0.231 0.000 0.975 160 Y CA -0.996 57.001 58.100 -0.172 0.000 1.089 160 Y CB 0.992 39.276 38.460 -0.294 0.000 1.192 160 Y HN 0.026 nan 8.280 nan 0.000 0.454 161 R N 6.009 125.999 120.500 -0.850 0.000 2.215 161 R HA 0.202 5.392 4.340 1.416 0.000 0.336 161 R C -0.172 175.743 176.300 -0.642 0.000 0.996 161 R CA -0.309 55.481 56.100 -0.517 0.000 0.847 161 R CB 0.456 30.570 30.300 -0.310 0.000 1.127 161 R HN 0.777 nan 8.270 nan 0.000 0.465 162 F N 1.292 121.173 119.950 -0.115 0.000 2.456 162 F HA -0.035 5.342 4.527 1.416 0.000 0.298 162 F C 0.799 176.672 175.800 0.123 0.000 1.104 162 F CA 0.289 58.311 58.000 0.037 0.000 1.435 162 F CB 0.059 39.095 39.000 0.061 0.000 1.078 162 F HN 0.528 nan 8.300 nan 0.000 0.546 163 N N 0.214 119.060 118.700 0.245 0.000 2.725 163 N HA -0.198 5.391 4.740 1.416 0.000 0.251 163 N C 1.012 176.740 175.510 0.364 0.000 1.031 163 N CA 0.833 54.069 53.050 0.311 0.000 0.720 163 N CB -1.380 37.182 38.487 0.125 0.000 0.930 163 N HN 0.136 nan 8.380 nan 0.000 0.543 164 S N -1.037 114.801 115.700 0.231 0.000 2.447 164 S HA 0.012 5.331 4.470 1.416 0.000 0.233 164 S C 1.314 175.860 174.600 -0.090 0.000 1.006 164 S CA 0.522 58.742 58.200 0.034 0.000 0.957 164 S CB -0.057 63.050 63.200 -0.155 0.000 0.773 164 S HN 0.440 nan 8.310 nan 0.000 0.507 165 F N -0.221 119.786 119.950 0.096 0.000 2.748 165 F HA 0.160 5.535 4.527 1.414 0.000 0.299 165 F C 0.944 176.605 175.800 -0.230 0.000 1.154 165 F CA 0.213 58.158 58.000 -0.092 0.000 1.446 165 F CB -0.314 38.572 39.000 -0.191 0.000 1.112 165 F HN 0.232 nan 8.300 nan 0.000 0.584 166 Y N -0.395 120.002 120.300 0.162 0.000 2.468 166 Y HA 0.271 5.671 4.550 1.417 0.000 0.268 166 Y C 0.509 176.454 175.900 0.075 0.000 1.177 166 Y CA -0.201 57.963 58.100 0.107 0.000 1.265 166 Y CB -0.005 38.507 38.460 0.086 0.000 1.103 166 Y HN -0.244 nan 8.280 nan 0.000 0.522 167 R N -0.359 120.236 120.500 0.159 0.000 2.686 167 R HA 0.228 5.418 4.340 1.416 0.000 0.283 167 R C -0.282 176.054 176.300 0.060 0.000 0.978 167 R CA -0.563 55.605 56.100 0.113 0.000 0.897 167 R CB 1.610 31.984 30.300 0.124 0.000 1.192 167 R HN 0.034 nan 8.270 nan 0.000 0.457 168 D N 1.147 121.578 120.400 0.051 0.000 2.259 168 D HA -0.027 5.463 4.640 1.416 0.000 0.216 168 D C -0.132 176.186 176.300 0.030 0.000 0.961 168 D CA 1.246 55.264 54.000 0.031 0.000 0.878 168 D CB 0.544 41.359 40.800 0.026 0.000 1.009 168 D HN 0.387 nan 8.370 nan 0.000 0.490 169 Q N 0.928 120.752 119.800 0.040 0.000 2.245 169 Q HA 0.391 5.581 4.340 1.416 0.000 0.256 169 Q C -2.384 173.654 176.000 0.063 0.000 0.942 169 Q CA -1.715 54.112 55.803 0.040 0.000 0.896 169 Q CB 1.809 30.567 28.738 0.032 0.000 1.272 169 Q HN -0.066 nan 8.270 nan 0.000 0.442 170 P HA -0.081 nan 4.420 nan 0.000 0.270 170 P C -0.778 176.620 177.300 0.164 0.000 1.223 170 P CA -0.281 62.886 63.100 0.112 0.000 0.785 170 P CB 0.445 32.201 31.700 0.092 0.000 0.923 171 H N 3.069 122.224 119.070 0.142 0.000 3.064 171 H HA -0.035 5.371 4.556 1.416 0.000 0.329 171 H C -1.442 173.996 175.328 0.183 0.000 1.020 171 H CA -0.759 55.419 56.048 0.216 0.000 1.402 171 H CB 0.306 30.304 29.762 0.394 0.000 1.379 171 H HN 0.228 nan 8.280 nan 0.000 0.594 172 P HA -0.187 nan 4.420 nan 0.000 0.217 172 P C 1.493 178.950 177.300 0.263 0.000 1.148 172 P CA 1.185 64.371 63.100 0.143 0.000 0.828 172 P CB -0.227 31.497 31.700 0.040 0.000 0.783 173 F N 0.079 120.285 119.950 0.427 0.000 2.134 173 F HA -0.185 5.191 4.527 1.415 0.000 0.299 173 F C 1.849 177.672 175.800 0.038 0.000 1.097 173 F CA 1.366 59.492 58.000 0.209 0.000 1.264 173 F CB -0.403 38.738 39.000 0.235 0.000 1.001 173 F HN -0.246 nan 8.300 nan 0.000 0.479 174 I N 0.190 120.902 120.570 0.237 0.000 2.315 174 I HA -0.212 4.807 4.170 1.416 0.000 0.248 174 I C 2.365 178.406 176.117 -0.126 0.000 1.117 174 I CA 1.381 62.658 61.300 -0.038 0.000 1.404 174 I CB -1.882 36.113 38.000 -0.008 0.000 1.071 174 I HN 0.172 nan 8.210 nan 0.000 0.419 175 T N 0.722 115.256 114.554 -0.034 0.000 2.684 175 T HA -0.154 5.046 4.350 1.416 0.000 0.267 175 T C 2.193 176.808 174.700 -0.141 0.000 1.036 175 T CA 1.997 64.061 62.100 -0.060 0.000 1.148 175 T CB -0.114 68.745 68.868 -0.016 0.000 0.863 175 T HN 0.253 nan 8.240 nan 0.000 0.436 176 S N 0.614 116.193 115.700 -0.201 0.000 2.383 176 S HA 0.050 5.370 4.470 1.416 0.000 0.227 176 S C 2.007 176.347 174.600 -0.433 0.000 1.026 176 S CA 0.870 58.895 58.200 -0.291 0.000 0.981 176 S CB -0.313 62.704 63.200 -0.306 0.000 0.818 176 S HN 0.423 nan 8.310 nan 0.000 0.472 177 M N 1.038 120.302 119.600 -0.560 0.000 2.117 177 M HA -0.103 5.227 4.480 1.416 0.000 0.262 177 M C 1.860 177.939 176.300 -0.368 0.000 1.065 177 M CA 1.521 56.473 55.300 -0.579 0.000 1.114 177 M CB -0.245 31.992 32.600 -0.606 0.000 1.361 177 M HN 0.164 nan 8.290 nan 0.000 0.408 178 V N 0.149 119.898 119.914 -0.275 0.000 2.358 178 V HA -0.241 4.729 4.120 1.416 0.000 0.246 178 V C 2.398 178.427 176.094 -0.107 0.000 1.047 178 V CA 2.009 64.217 62.300 -0.153 0.000 1.035 178 V CB -0.863 30.902 31.823 -0.097 0.000 0.658 178 V HN 0.526 nan 8.190 nan 0.000 0.452 179 R N 0.009 120.433 120.500 -0.127 0.000 2.115 179 R HA -0.076 5.114 4.340 1.416 0.000 0.230 179 R C 2.225 178.491 176.300 -0.055 0.000 1.111 179 R CA 1.330 57.383 56.100 -0.078 0.000 0.976 179 R CB -0.307 29.949 30.300 -0.072 0.000 0.870 179 R HN 0.498 nan 8.270 nan 0.000 0.445 180 A N 0.760 123.485 122.820 -0.158 0.000 1.897 180 A HA -0.083 5.087 4.320 1.416 0.000 0.215 180 A C 2.081 179.716 177.584 0.085 0.000 1.181 180 A CA 0.900 52.865 52.037 -0.119 0.000 0.620 180 A CB -0.418 18.072 19.000 -0.850 0.000 0.821 180 A HN 0.310 nan 8.150 nan 0.000 0.443 181 L N -0.588 120.646 121.223 0.018 0.000 2.046 181 L HA -0.198 4.991 4.340 1.416 0.000 0.208 181 L C 2.378 179.318 176.870 0.118 0.000 1.077 181 L CA 1.806 56.771 54.840 0.207 0.000 0.747 181 L CB -0.480 41.659 42.059 0.134 0.000 0.896 181 L HN 0.492 nan 8.230 nan 0.000 0.432 182 D N -0.179 120.246 120.400 0.041 0.000 2.117 182 D HA -0.256 5.234 4.640 1.416 0.000 0.197 182 D C 2.043 178.326 176.300 -0.028 0.000 0.987 182 D CA 1.152 55.157 54.000 0.009 0.000 0.829 182 D CB 0.189 40.985 40.800 -0.008 0.000 0.961 182 D HN 0.206 nan 8.370 nan 0.000 0.460 183 E N 0.254 120.429 120.200 -0.043 0.000 2.051 183 E HA -0.115 5.085 4.350 1.416 0.000 0.192 183 E C 1.918 178.339 176.600 -0.300 0.000 0.991 183 E CA 1.607 57.896 56.400 -0.185 0.000 0.799 183 E CB -0.703 28.862 29.700 -0.224 0.000 0.748 183 E HN 0.271 nan 8.360 nan 0.000 0.449 184 A N 0.453 123.183 122.820 -0.151 0.000 1.917 184 A HA -0.227 4.943 4.320 1.416 0.000 0.219 184 A C 2.324 179.870 177.584 -0.063 0.000 1.182 184 A CA 2.251 54.234 52.037 -0.089 0.000 0.633 184 A CB -0.593 18.568 19.000 0.268 0.000 0.819 184 A HN 0.427 nan 8.150 nan 0.000 0.448 185 M N -1.012 118.585 119.600 -0.004 0.000 2.476 185 M HA -0.002 5.328 4.480 1.416 0.000 0.262 185 M C 1.432 177.705 176.300 -0.045 0.000 1.111 185 M CA 0.384 55.700 55.300 0.026 0.000 1.127 185 M CB -0.217 32.411 32.600 0.047 0.000 1.376 185 M HN 0.329 nan 8.290 nan 0.000 0.465 186 N N 1.211 119.840 118.700 -0.117 0.000 2.244 186 N HA -0.097 5.493 4.740 1.416 0.000 0.183 186 N C 1.305 176.670 175.510 -0.242 0.000 1.016 186 N CA 1.121 54.079 53.050 -0.153 0.000 0.866 186 N CB -0.157 38.235 38.487 -0.157 0.000 0.980 186 N HN 0.346 nan 8.380 nan 0.000 0.430 187 K N 0.511 120.674 120.400 -0.395 0.000 2.360 187 K HA 0.036 5.205 4.320 1.416 0.000 0.201 187 K C 1.366 177.808 176.600 -0.264 0.000 1.046 187 K CA 0.379 56.322 56.287 -0.574 0.000 0.945 187 K CB -0.077 31.670 32.500 -1.255 0.000 0.750 187 K HN 0.177 nan 8.250 nan 0.000 0.464 188 L N 0.959 122.160 121.223 -0.037 0.000 2.633 188 L HA -0.100 5.090 4.340 1.416 0.000 0.235 188 L C 0.287 177.181 176.870 0.040 0.000 1.163 188 L CA 0.589 55.506 54.840 0.129 0.000 0.859 188 L CB -0.008 42.129 42.059 0.130 0.000 0.973 188 L HN 0.121 nan 8.230 nan 0.000 0.451 189 Q N 0.661 120.436 119.800 -0.042 0.000 3.605 189 Q HA 0.400 5.590 4.340 1.416 0.000 0.222 189 Q C -0.941 175.003 176.000 -0.094 0.000 0.915 189 Q CA 0.121 55.897 55.803 -0.046 0.000 0.731 189 Q CB 1.527 30.242 28.738 -0.039 0.000 1.423 189 Q HN 0.256 nan 8.270 nan 0.000 0.446 190 R N -0.209 120.237 120.500 -0.089 0.000 2.658 190 R HA 0.446 5.636 4.340 1.416 0.000 0.287 190 R C 0.350 176.632 176.300 -0.030 0.000 1.209 190 R CA -0.128 55.902 56.100 -0.118 0.000 1.046 190 R CB 1.271 31.342 30.300 -0.383 0.000 1.247 190 R HN 0.400 nan 8.270 nan 0.000 0.405 191 A N 2.821 125.660 122.820 0.032 0.000 1.855 191 A HA -0.057 5.113 4.320 1.416 0.000 0.215 191 A C 0.563 178.181 177.584 0.057 0.000 1.191 191 A CA 1.066 53.130 52.037 0.046 0.000 0.613 191 A CB 0.021 19.052 19.000 0.052 0.000 0.829 191 A HN 0.613 nan 8.150 nan 0.000 0.442 192 N N 0.084 118.844 118.700 0.099 0.000 2.816 192 N HA 0.278 5.868 4.740 1.416 0.000 0.236 192 N C -2.508 173.098 175.510 0.159 0.000 1.076 192 N CA -1.251 51.865 53.050 0.110 0.000 0.902 192 N CB 1.170 39.720 38.487 0.105 0.000 1.149 192 N HN 0.119 nan 8.380 nan 0.000 0.506 193 P HA -0.060 nan 4.420 nan 0.000 0.222 193 P C 0.355 177.719 177.300 0.107 0.000 1.147 193 P CA 1.149 64.241 63.100 -0.014 0.000 0.790 193 P CB 0.441 32.106 31.700 -0.057 0.000 0.780 194 D N -1.253 119.212 120.400 0.109 0.000 2.328 194 D HA 0.013 5.503 4.640 1.416 0.000 0.221 194 D C 0.145 176.504 176.300 0.098 0.000 1.072 194 D CA 0.169 54.225 54.000 0.093 0.000 0.850 194 D CB -0.657 40.178 40.800 0.060 0.000 0.922 194 D HN 0.197 nan 8.370 nan 0.000 0.516 195 D N 0.353 120.839 120.400 0.143 0.000 2.443 195 D HA -0.002 5.488 4.640 1.416 0.000 0.239 195 D C -1.423 174.870 176.300 -0.012 0.000 1.136 195 D CA -1.263 52.763 54.000 0.042 0.000 0.879 195 D CB 1.517 42.305 40.800 -0.020 0.000 1.195 195 D HN -0.132 nan 8.370 nan 0.000 0.443 196 P HA -0.164 nan 4.420 nan 0.000 0.218 196 P C 0.807 178.033 177.300 -0.124 0.000 1.146 196 P CA 1.334 64.398 63.100 -0.058 0.000 0.813 196 P CB 0.038 31.706 31.700 -0.053 0.000 0.778 197 A N -1.541 121.116 122.820 -0.272 0.000 2.032 197 A HA -0.209 4.960 4.320 1.416 0.000 0.221 197 A C 1.300 178.651 177.584 -0.388 0.000 1.165 197 A CA 1.518 53.309 52.037 -0.409 0.000 0.645 197 A CB -1.613 16.997 19.000 -0.649 0.000 0.807 197 A HN 0.221 nan 8.150 nan 0.000 0.453 198 Y N -0.137 120.145 120.300 -0.031 0.000 2.468 198 Y HA 0.112 5.511 4.550 1.416 0.000 0.268 198 Y C 1.377 177.257 175.900 -0.033 0.000 1.177 198 Y CA -0.635 57.439 58.100 -0.043 0.000 1.265 198 Y CB -0.180 38.243 38.460 -0.062 0.000 1.103 198 Y HN 0.250 nan 8.280 nan 0.000 0.522 199 D N 0.657 121.100 120.400 0.072 0.000 2.123 199 D HA -0.208 5.282 4.640 1.416 0.000 0.196 199 D C 2.061 178.390 176.300 0.048 0.000 0.992 199 D CA 1.586 55.617 54.000 0.051 0.000 0.833 199 D CB 0.026 40.839 40.800 0.021 0.000 0.954 199 D HN 0.343 nan 8.370 nan 0.000 0.455 200 E N 1.225 121.448 120.200 0.038 0.000 2.051 200 E HA -0.158 5.042 4.350 1.416 0.000 0.192 200 E C 1.537 178.165 176.600 0.046 0.000 0.991 200 E CA 1.423 57.843 56.400 0.033 0.000 0.799 200 E CB -0.468 29.244 29.700 0.020 0.000 0.748 200 E HN 0.286 nan 8.360 nan 0.000 0.449 201 N N -0.073 118.662 118.700 0.059 0.000 2.094 201 N HA -0.166 5.424 4.740 1.416 0.000 0.191 201 N C 1.644 177.183 175.510 0.049 0.000 1.023 201 N CA 1.769 54.843 53.050 0.040 0.000 0.857 201 N CB -0.062 38.441 38.487 0.027 0.000 1.013 201 N HN 0.145 nan 8.380 nan 0.000 0.426 202 K N 0.485 120.921 120.400 0.061 0.000 2.025 202 K HA -0.058 5.112 4.320 1.416 0.000 0.207 202 K C 2.103 178.780 176.600 0.128 0.000 1.049 202 K CA 0.619 56.966 56.287 0.099 0.000 0.933 202 K CB -0.098 32.448 32.500 0.076 0.000 0.714 202 K HN 0.145 nan 8.250 nan 0.000 0.438 203 R N 1.406 121.954 120.500 0.080 0.000 2.083 203 R HA -0.237 4.953 4.340 1.416 0.000 0.237 203 R C 2.361 178.695 176.300 0.057 0.000 1.137 203 R CA 1.918 58.053 56.100 0.058 0.000 0.951 203 R CB -0.099 30.223 30.300 0.036 0.000 0.851 203 R HN 0.098 nan 8.270 nan 0.000 0.434 204 Q N -0.102 119.735 119.800 0.063 0.000 2.084 204 Q HA -0.169 5.020 4.340 1.416 0.000 0.202 204 Q C 1.757 177.803 176.000 0.077 0.000 0.978 204 Q CA 1.743 57.576 55.803 0.049 0.000 0.844 204 Q CB -0.529 28.233 28.738 0.041 0.000 0.898 204 Q HN 0.360 nan 8.270 nan 0.000 0.426 205 F N 0.549 120.465 119.950 -0.055 0.000 2.095 205 F HA -0.208 5.168 4.527 1.416 0.000 0.298 205 F C 1.992 177.757 175.800 -0.058 0.000 1.104 205 F CA 1.660 59.618 58.000 -0.069 0.000 1.232 205 F CB -0.224 38.750 39.000 -0.043 0.000 0.987 205 F HN 0.158 nan 8.300 nan 0.000 0.475 206 Q N 0.187 119.988 119.800 0.002 0.000 2.119 206 Q HA -0.213 4.977 4.340 1.416 0.000 0.201 206 Q C 2.252 178.185 176.000 -0.112 0.000 0.972 206 Q CA 1.608 57.358 55.803 -0.089 0.000 0.847 206 Q CB -0.672 28.067 28.738 0.002 0.000 0.903 206 Q HN 0.646 nan 8.270 nan 0.000 0.433 207 E N 0.678 120.834 120.200 -0.073 0.000 2.077 207 E HA -0.191 5.009 4.350 1.416 0.000 0.193 207 E C 0.994 177.518 176.600 -0.126 0.000 0.989 207 E CA 1.151 57.506 56.400 -0.075 0.000 0.800 207 E CB 0.209 29.883 29.700 -0.043 0.000 0.746 207 E HN 0.215 nan 8.360 nan 0.000 0.452 208 D N 0.487 120.780 120.400 -0.177 0.000 2.117 208 D HA -0.109 5.381 4.640 1.416 0.000 0.198 208 D C 2.112 178.199 176.300 -0.354 0.000 0.982 208 D CA 0.825 54.669 54.000 -0.261 0.000 0.828 208 D CB -0.149 40.483 40.800 -0.279 0.000 0.967 208 D HN 0.316 nan 8.370 nan 0.000 0.464 209 I N 0.994 121.319 120.570 -0.408 0.000 2.163 209 I HA -0.268 4.751 4.170 1.416 0.000 0.243 209 I C 2.492 178.499 176.117 -0.183 0.000 1.085 209 I CA 1.103 62.200 61.300 -0.340 0.000 1.347 209 I CB -0.177 37.613 38.000 -0.351 0.000 1.044 209 I HN -0.052 nan 8.210 nan 0.000 0.408 210 K N 0.956 121.270 120.400 -0.143 0.000 2.057 210 K HA -0.167 5.003 4.320 1.416 0.000 0.207 210 K C 2.111 178.671 176.600 -0.067 0.000 1.049 210 K CA 1.415 57.652 56.287 -0.083 0.000 0.931 210 K CB -0.003 32.460 32.500 -0.061 0.000 0.714 210 K HN 0.099 nan 8.250 nan 0.000 0.440 211 V N 1.599 121.461 119.914 -0.087 0.000 2.282 211 V HA -0.329 4.641 4.120 1.416 0.000 0.249 211 V C 2.434 178.528 176.094 0.000 0.000 1.057 211 V CA 2.156 64.428 62.300 -0.046 0.000 1.032 211 V CB -0.370 31.406 31.823 -0.078 0.000 0.645 211 V HN 0.420 nan 8.190 nan 0.000 0.447 212 M N -0.260 119.274 119.600 -0.110 0.000 2.099 212 M HA -0.153 5.176 4.480 1.416 0.000 0.262 212 M C 2.177 178.549 176.300 0.119 0.000 1.067 212 M CA 1.793 57.080 55.300 -0.022 0.000 1.124 212 M CB -0.632 31.797 32.600 -0.284 0.000 1.353 212 M HN 0.365 nan 8.290 nan 0.000 0.410 213 N N 0.709 119.416 118.700 0.011 0.000 2.166 213 N HA -0.148 5.441 4.740 1.416 0.000 0.186 213 N C 1.214 176.715 175.510 -0.016 0.000 1.019 213 N CA 1.310 54.356 53.050 -0.007 0.000 0.856 213 N CB -0.546 37.923 38.487 -0.030 0.000 0.993 213 N HN 0.281 nan 8.380 nan 0.000 0.426 214 D N 0.409 120.807 120.400 -0.004 0.000 2.097 214 D HA -0.102 5.388 4.640 1.416 0.000 0.195 214 D C 2.031 178.320 176.300 -0.019 0.000 0.989 214 D CA 0.425 54.418 54.000 -0.012 0.000 0.827 214 D CB -0.347 40.451 40.800 -0.003 0.000 0.966 214 D HN 0.122 nan 8.370 nan 0.000 0.456 215 L N 0.444 121.674 121.223 0.011 0.000 1.994 215 L HA -0.130 5.060 4.340 1.416 0.000 0.208 215 L C 2.240 179.007 176.870 -0.172 0.000 1.071 215 L CA 1.342 56.144 54.840 -0.064 0.000 0.745 215 L CB -0.471 41.575 42.059 -0.021 0.000 0.892 215 L HN -0.118 nan 8.230 nan 0.000 0.431 216 V N -0.095 119.737 119.914 -0.136 0.000 2.295 216 V HA -0.274 4.696 4.120 1.416 0.000 0.246 216 V C 2.263 178.254 176.094 -0.173 0.000 1.049 216 V CA 1.936 64.109 62.300 -0.212 0.000 1.024 216 V CB -0.837 30.889 31.823 -0.162 0.000 0.648 216 V HN 0.450 nan 8.190 nan 0.000 0.447 217 D N -0.196 120.131 120.400 -0.121 0.000 2.144 217 D HA -0.177 5.313 4.640 1.416 0.000 0.199 217 D C 2.156 178.402 176.300 -0.091 0.000 0.984 217 D CA 1.281 55.218 54.000 -0.105 0.000 0.834 217 D CB -0.183 40.566 40.800 -0.084 0.000 0.955 217 D HN 0.408 nan 8.370 nan 0.000 0.465 218 K N 0.446 120.793 120.400 -0.088 0.000 2.025 218 K HA -0.081 5.089 4.320 1.416 0.000 0.207 218 K C 2.267 178.818 176.600 -0.082 0.000 1.049 218 K CA 0.624 56.868 56.287 -0.072 0.000 0.933 218 K CB -0.135 32.329 32.500 -0.061 0.000 0.714 218 K HN 0.070 nan 8.250 nan 0.000 0.438 219 I N 1.134 121.624 120.570 -0.134 0.000 2.151 219 I HA -0.353 4.667 4.170 1.416 0.000 0.243 219 I C 2.257 178.326 176.117 -0.080 0.000 1.080 219 I CA 1.466 62.689 61.300 -0.129 0.000 1.339 219 I CB -0.283 37.573 38.000 -0.241 0.000 1.039 219 I HN 0.203 nan 8.210 nan 0.000 0.409 220 I N 0.574 121.087 120.570 -0.095 0.000 2.142 220 I HA -0.279 4.741 4.170 1.416 0.000 0.240 220 I C 2.802 178.894 176.117 -0.042 0.000 1.078 220 I CA 1.432 62.694 61.300 -0.064 0.000 1.343 220 I CB -0.554 37.398 38.000 -0.080 0.000 1.046 220 I HN 0.177 nan 8.210 nan 0.000 0.405 221 A N 0.465 123.257 122.820 -0.046 0.000 1.940 221 A HA -0.259 4.910 4.320 1.416 0.000 0.219 221 A C 1.934 179.504 177.584 -0.022 0.000 1.176 221 A CA 2.263 54.280 52.037 -0.033 0.000 0.631 221 A CB -0.647 18.332 19.000 -0.035 0.000 0.814 221 A HN 0.371 nan 8.150 nan 0.000 0.446 222 D N -1.073 119.314 120.400 -0.022 0.000 2.144 222 D HA -0.101 5.388 4.640 1.416 0.000 0.200 222 D C 2.114 178.411 176.300 -0.006 0.000 0.978 222 D CA 1.319 55.312 54.000 -0.011 0.000 0.833 222 D CB -0.225 40.572 40.800 -0.006 0.000 0.961 222 D HN 0.384 nan 8.370 nan 0.000 0.470 223 R N 1.358 121.854 120.500 -0.005 0.000 2.073 223 R HA 0.011 5.201 4.340 1.416 0.000 0.229 223 R C 1.864 178.164 176.300 -0.001 0.000 1.120 223 R CA 1.267 57.367 56.100 0.001 0.000 0.967 223 R CB -0.075 30.231 30.300 0.009 0.000 0.862 223 R HN 0.013 nan 8.270 nan 0.000 0.436 224 K N -0.350 120.047 120.400 -0.005 0.000 2.063 224 K HA -0.092 5.077 4.320 1.416 0.000 0.208 224 K C 2.003 178.600 176.600 -0.004 0.000 1.048 224 K CA 1.530 57.815 56.287 -0.004 0.000 0.928 224 K CB -0.195 32.300 32.500 -0.008 0.000 0.713 224 K HN 0.269 nan 8.250 nan 0.000 0.442 225 A N 1.256 124.072 122.820 -0.006 0.000 1.929 225 A HA -0.138 5.031 4.320 1.416 0.000 0.216 225 A C 2.185 179.767 177.584 -0.003 0.000 1.176 225 A CA 1.894 53.928 52.037 -0.005 0.000 0.628 225 A CB -0.502 18.494 19.000 -0.006 0.000 0.816 225 A HN 0.386 nan 8.150 nan 0.000 0.444 226 S N -1.560 114.138 115.700 -0.003 0.000 2.428 226 S HA 0.273 5.593 4.470 1.416 0.000 0.230 226 S C 1.696 176.295 174.600 -0.002 0.000 1.014 226 S CA 1.332 59.531 58.200 -0.002 0.000 0.957 226 S CB -0.643 62.556 63.200 -0.001 0.000 0.784 226 S HN 1.927 nan 8.310 nan 0.000 0.499 227 G N 2.077 110.876 108.800 -0.002 0.000 2.175 227 G HA2 -0.360 4.449 3.960 1.416 0.000 0.265 227 G HA3 -0.360 4.449 3.960 1.416 0.000 0.265 227 G C -0.098 174.801 174.900 -0.002 0.000 0.979 227 G CA 0.471 45.570 45.100 -0.001 0.000 0.663 227 G HN 1.049 nan 8.290 nan 0.000 0.533 228 E N 0.671 120.870 120.200 -0.003 0.000 2.417 228 E HA 0.237 5.436 4.350 1.416 0.000 0.261 228 E C -0.289 176.306 176.600 -0.008 0.000 1.000 228 E CA -0.022 56.375 56.400 -0.005 0.000 0.919 228 E CB 0.501 30.199 29.700 -0.004 0.000 0.955 228 E HN 0.250 nan 8.360 nan 0.000 0.455 229 Q N 3.322 123.116 119.800 -0.010 0.000 2.571 229 Q HA 0.161 5.350 4.340 1.416 0.000 0.222 229 Q C -0.269 175.716 176.000 -0.025 0.000 1.167 229 Q CA -0.186 55.607 55.803 -0.016 0.000 0.966 229 Q CB 1.311 30.043 28.738 -0.010 0.000 1.274 229 Q HN 0.560 nan 8.270 nan 0.000 0.552 230 S N 0.964 116.644 115.700 -0.033 0.000 2.618 230 S HA 0.006 5.326 4.470 1.416 0.000 0.254 230 S C 0.383 174.936 174.600 -0.079 0.000 1.284 230 S CA 0.108 58.282 58.200 -0.045 0.000 0.975 230 S CB 0.355 63.531 63.200 -0.040 0.000 1.022 230 S HN 0.604 nan 8.310 nan 0.000 0.571 231 D N -0.313 120.018 120.400 -0.115 0.000 2.785 231 D HA 0.231 5.721 4.640 1.416 0.000 0.324 231 D C -1.043 175.044 176.300 -0.355 0.000 1.523 231 D CA -0.351 53.544 54.000 -0.175 0.000 0.789 231 D CB -0.085 40.675 40.800 -0.068 0.000 1.171 231 D HN 0.471 nan 8.370 nan 0.000 0.447 232 D N -1.411 118.784 120.400 -0.341 0.000 2.564 232 D HA 0.166 5.656 4.640 1.416 0.000 0.273 232 D C 1.717 177.832 176.300 -0.308 0.000 1.192 232 D CA -0.687 53.191 54.000 -0.204 0.000 1.080 232 D CB 0.425 41.180 40.800 -0.076 0.000 1.160 232 D HN -0.035 nan 8.370 nan 0.000 0.607 233 L N -0.966 120.193 121.223 -0.105 0.000 2.042 233 L HA -0.138 5.052 4.340 1.416 0.000 0.210 233 L C 2.331 179.274 176.870 0.121 0.000 1.076 233 L CA 0.888 55.732 54.840 0.006 0.000 0.749 233 L CB -0.525 41.525 42.059 -0.015 0.000 0.893 233 L HN 0.336 nan 8.230 nan 0.000 0.432 234 L N -0.552 120.775 121.223 0.173 0.000 2.046 234 L HA -0.172 5.018 4.340 1.416 0.000 0.208 234 L C 2.460 179.362 176.870 0.055 0.000 1.077 234 L CA 2.089 57.043 54.840 0.189 0.000 0.747 234 L CB -0.898 41.305 42.059 0.239 0.000 0.896 234 L HN 0.151 nan 8.230 nan 0.000 0.432 235 T N -1.035 113.483 114.554 -0.060 0.000 2.665 235 T HA -0.267 4.932 4.350 1.416 0.000 0.268 235 T C 1.686 176.374 174.700 -0.020 0.000 1.035 235 T CA 2.168 64.211 62.100 -0.096 0.000 1.151 235 T CB -0.639 68.097 68.868 -0.221 0.000 0.862 235 T HN 0.605 nan 8.240 nan 0.000 0.438 236 H N 0.207 119.302 119.070 0.041 0.000 2.389 236 H HA 0.107 5.513 4.556 1.416 0.000 0.299 236 H C 2.377 177.735 175.328 0.051 0.000 1.081 236 H CA 0.999 57.064 56.048 0.030 0.000 1.345 236 H CB -0.142 29.626 29.762 0.010 0.000 1.393 236 H HN 0.253 nan 8.280 nan 0.000 0.520 237 M N 0.135 119.846 119.600 0.185 0.000 2.254 237 M HA -0.108 5.221 4.480 1.416 0.000 0.265 237 M C 1.859 178.215 176.300 0.092 0.000 1.066 237 M CA 1.146 56.532 55.300 0.144 0.000 1.123 237 M CB 0.061 32.760 32.600 0.164 0.000 1.388 237 M HN 0.270 nan 8.290 nan 0.000 0.425 238 L N -0.205 121.064 121.223 0.076 0.000 2.156 238 L HA -0.156 5.034 4.340 1.416 0.000 0.208 238 L C 1.837 178.735 176.870 0.047 0.000 1.095 238 L CA 0.731 55.599 54.840 0.048 0.000 0.770 238 L CB -0.467 41.611 42.059 0.032 0.000 0.914 238 L HN 0.334 nan 8.230 nan 0.000 0.439 239 N N -0.302 118.436 118.700 0.063 0.000 2.432 239 N HA 0.040 5.630 4.740 1.416 0.000 0.174 239 N C 0.959 176.500 175.510 0.052 0.000 1.037 239 N CA 0.528 53.611 53.050 0.055 0.000 0.892 239 N CB -0.075 38.452 38.487 0.067 0.000 1.049 239 N HN 0.140 nan 8.380 nan 0.000 0.442 240 G N 0.757 109.597 108.800 0.066 0.000 2.491 240 G HA2 0.247 5.056 3.960 1.416 0.000 0.242 240 G HA3 0.247 5.056 3.960 1.416 0.000 0.242 240 G C -0.324 174.594 174.900 0.030 0.000 1.266 240 G CA -0.066 45.061 45.100 0.045 0.000 0.844 240 G HN 0.061 nan 8.290 nan 0.000 0.571 241 K N 0.597 121.006 120.400 0.016 0.000 2.324 241 K HA 0.193 5.363 4.320 1.416 0.000 0.253 241 K C -1.009 175.594 176.600 0.006 0.000 0.932 241 K CA -0.825 55.470 56.287 0.013 0.000 0.799 241 K CB 2.131 34.637 32.500 0.011 0.000 1.154 241 K HN 0.565 nan 8.250 nan 0.000 0.425 242 D N 3.657 124.061 120.400 0.007 0.000 2.401 242 D HA 0.046 5.535 4.640 1.416 0.000 0.254 242 D C -1.728 174.574 176.300 0.004 0.000 1.192 242 D CA -1.916 52.084 54.000 0.001 0.000 0.885 242 D CB 1.189 41.992 40.800 0.004 0.000 1.147 242 D HN 0.136 nan 8.370 nan 0.000 0.478 243 P HA -0.131 nan 4.420 nan 0.000 0.220 243 P C 0.997 178.304 177.300 0.012 0.000 1.148 243 P CA 0.815 63.918 63.100 0.004 0.000 0.803 243 P CB 0.273 31.974 31.700 0.001 0.000 0.782 244 E N -0.181 120.029 120.200 0.017 0.000 2.004 244 E HA -0.136 5.063 4.350 1.416 0.000 0.192 244 E C 1.829 178.443 176.600 0.024 0.000 0.987 244 E CA 2.221 58.636 56.400 0.025 0.000 0.822 244 E CB -0.523 29.197 29.700 0.034 0.000 0.779 244 E HN 0.201 nan 8.360 nan 0.000 0.458 245 T N -2.746 111.823 114.554 0.025 0.000 2.915 245 T HA 0.059 5.258 4.350 1.416 0.000 0.269 245 T C 1.554 176.267 174.700 0.021 0.000 1.071 245 T CA 1.278 63.393 62.100 0.026 0.000 1.132 245 T CB -0.182 68.703 68.868 0.030 0.000 0.878 245 T HN 0.508 nan 8.240 nan 0.000 0.479 246 G N 0.989 109.800 108.800 0.017 0.000 2.179 246 G HA2 -0.226 4.584 3.960 1.416 0.000 0.260 246 G HA3 -0.226 4.584 3.960 1.416 0.000 0.260 246 G C -0.225 174.685 174.900 0.016 0.000 0.977 246 G CA 0.233 45.342 45.100 0.015 0.000 0.641 246 G HN 0.688 nan 8.290 nan 0.000 0.533 247 E N 1.229 121.440 120.200 0.018 0.000 2.214 247 E HA 0.533 5.733 4.350 1.416 0.000 0.274 247 E C -2.318 174.295 176.600 0.021 0.000 0.977 247 E CA -1.967 54.445 56.400 0.020 0.000 0.827 247 E CB 2.207 31.921 29.700 0.024 0.000 1.130 247 E HN 0.232 nan 8.360 nan 0.000 0.394 248 P HA 0.198 nan 4.420 nan 0.000 0.280 248 P C -0.546 176.771 177.300 0.030 0.000 1.272 248 P CA -0.554 62.561 63.100 0.026 0.000 0.819 248 P CB 0.841 32.556 31.700 0.025 0.000 1.122 249 L N 0.969 122.214 121.223 0.036 0.000 2.439 249 L HA 0.174 5.363 4.340 1.416 0.000 0.269 249 L C 1.131 178.016 176.870 0.025 0.000 1.179 249 L CA -0.260 54.602 54.840 0.037 0.000 0.828 249 L CB -0.251 41.836 42.059 0.048 0.000 1.106 249 L HN 0.471 nan 8.230 nan 0.000 0.467 250 D N -0.001 120.411 120.400 0.021 0.000 2.387 250 D HA 0.038 5.528 4.640 1.416 0.000 0.251 250 D C 0.296 176.584 176.300 -0.020 0.000 1.141 250 D CA -0.568 53.434 54.000 0.004 0.000 0.987 250 D CB 0.718 41.522 40.800 0.007 0.000 1.116 250 D HN 0.356 nan 8.370 nan 0.000 0.491 251 D N -0.500 119.878 120.400 -0.037 0.000 2.178 251 D HA -0.165 5.325 4.640 1.416 0.000 0.201 251 D C 1.482 177.708 176.300 -0.123 0.000 0.980 251 D CA 0.979 54.940 54.000 -0.065 0.000 0.842 251 D CB -0.064 40.700 40.800 -0.061 0.000 0.948 251 D HN 0.742 nan 8.370 nan 0.000 0.472 252 E N 0.553 120.669 120.200 -0.139 0.000 2.051 252 E HA -0.186 5.014 4.350 1.416 0.000 0.192 252 E C 1.913 178.287 176.600 -0.377 0.000 0.991 252 E CA 0.752 56.983 56.400 -0.281 0.000 0.799 252 E CB 0.014 29.593 29.700 -0.202 0.000 0.748 252 E HN 0.131 nan 8.360 nan 0.000 0.449 253 N N 0.589 119.219 118.700 -0.118 0.000 2.244 253 N HA -0.134 5.455 4.740 1.416 0.000 0.183 253 N C 2.072 177.573 175.510 -0.015 0.000 1.016 253 N CA 0.861 53.929 53.050 0.031 0.000 0.866 253 N CB -0.056 38.493 38.487 0.102 0.000 0.980 253 N HN 0.246 nan 8.380 nan 0.000 0.430 254 I N 1.134 121.672 120.570 -0.053 0.000 2.226 254 I HA -0.252 4.768 4.170 1.416 0.000 0.245 254 I C 2.810 178.856 176.117 -0.118 0.000 1.100 254 I CA 0.788 62.061 61.300 -0.045 0.000 1.374 254 I CB -0.333 37.650 38.000 -0.028 0.000 1.057 254 I HN 0.185 nan 8.210 nan 0.000 0.413 255 R N 0.736 121.123 120.500 -0.189 0.000 2.083 255 R HA -0.226 4.964 4.340 1.416 0.000 0.237 255 R C 2.425 178.630 176.300 -0.158 0.000 1.137 255 R CA 1.967 57.930 56.100 -0.227 0.000 0.951 255 R CB -0.506 29.617 30.300 -0.294 0.000 0.851 255 R HN 0.249 nan 8.270 nan 0.000 0.434 256 Y N 1.320 121.568 120.300 -0.087 0.000 2.207 256 Y HA -0.200 5.199 4.550 1.416 0.000 0.287 256 Y C 2.693 178.481 175.900 -0.187 0.000 1.156 256 Y CA 1.118 59.162 58.100 -0.093 0.000 1.182 256 Y CB -0.535 37.890 38.460 -0.058 0.000 0.979 256 Y HN 0.140 nan 8.280 nan 0.000 0.521 257 Q N -0.089 119.649 119.800 -0.103 0.000 2.079 257 Q HA -0.110 5.079 4.340 1.416 0.000 0.200 257 Q C 2.530 178.041 176.000 -0.816 0.000 0.974 257 Q CA 1.295 56.817 55.803 -0.468 0.000 0.840 257 Q CB -0.650 27.894 28.738 -0.324 0.000 0.898 257 Q HN 0.538 nan 8.270 nan 0.000 0.430 258 I N 0.461 120.768 120.570 -0.437 0.000 2.179 258 I HA -0.280 4.740 4.170 1.416 0.000 0.242 258 I C 2.284 178.259 176.117 -0.237 0.000 1.088 258 I CA 1.032 62.074 61.300 -0.430 0.000 1.357 258 I CB -0.335 37.266 38.000 -0.665 0.000 1.051 258 I HN 0.112 nan 8.210 nan 0.000 0.409 259 I N 0.330 120.833 120.570 -0.112 0.000 2.163 259 I HA -0.296 4.724 4.170 1.416 0.000 0.243 259 I C 2.564 178.723 176.117 0.070 0.000 1.085 259 I CA 1.628 62.980 61.300 0.087 0.000 1.347 259 I CB -0.636 37.469 38.000 0.176 0.000 1.044 259 I HN 0.254 nan 8.210 nan 0.000 0.408 260 T N 1.153 115.674 114.554 -0.055 0.000 2.684 260 T HA -0.178 5.022 4.350 1.416 0.000 0.267 260 T C 1.612 176.362 174.700 0.083 0.000 1.036 260 T CA 1.597 63.665 62.100 -0.053 0.000 1.148 260 T CB -0.368 68.420 68.868 -0.133 0.000 0.863 260 T HN 0.120 nan 8.240 nan 0.000 0.436 261 F N 1.082 121.125 119.950 0.156 0.000 2.216 261 F HA 0.126 5.503 4.527 1.417 0.000 0.300 261 F C 2.112 178.017 175.800 0.175 0.000 1.085 261 F CA -0.060 58.048 58.000 0.181 0.000 1.326 261 F CB -1.203 37.991 39.000 0.324 0.000 1.027 261 F HN 0.128 nan 8.300 nan 0.000 0.497 262 L N -0.714 120.721 121.223 0.353 0.000 2.156 262 L HA -0.160 5.030 4.340 1.416 0.000 0.208 262 L C 2.354 179.344 176.870 0.200 0.000 1.095 262 L CA 0.927 55.934 54.840 0.279 0.000 0.770 262 L CB -0.528 41.683 42.059 0.253 0.000 0.914 262 L HN 0.090 nan 8.230 nan 0.000 0.439 263 I N -0.111 120.557 120.570 0.164 0.000 2.202 263 I HA -0.250 4.769 4.170 1.416 0.000 0.242 263 I C 2.803 178.993 176.117 0.122 0.000 1.091 263 I CA 1.156 62.519 61.300 0.105 0.000 1.368 263 I CB -0.431 37.604 38.000 0.058 0.000 1.058 263 I HN 0.167 nan 8.210 nan 0.000 0.410 264 A N 0.723 123.610 122.820 0.112 0.000 1.940 264 A HA -0.142 5.028 4.320 1.416 0.000 0.219 264 A C 2.288 179.969 177.584 0.162 0.000 1.176 264 A CA 1.948 54.052 52.037 0.111 0.000 0.631 264 A CB -1.293 17.786 19.000 0.133 0.000 0.814 264 A HN 0.491 nan 8.150 nan 0.000 0.446 265 G N -2.463 106.452 108.800 0.191 0.000 2.985 265 G HA2 0.098 4.908 3.960 1.416 0.000 0.209 265 G HA3 0.098 4.908 3.960 1.416 0.000 0.209 265 G C 0.921 175.938 174.900 0.196 0.000 1.165 265 G CA 0.523 45.741 45.100 0.196 0.000 0.776 265 G HN 0.707 nan 8.290 nan 0.000 0.541 266 H N 0.388 119.501 119.070 0.072 0.000 3.354 266 H HA 0.206 5.613 4.556 1.418 0.000 0.115 266 H C 1.550 176.905 175.328 0.046 0.000 1.539 266 H CA 0.286 56.354 56.048 0.034 0.000 1.601 266 H CB 0.472 30.242 29.762 0.014 0.000 0.985 266 H HN 0.178 nan 8.280 nan 0.000 0.742 267 E N -0.516 119.541 120.200 -0.239 0.000 2.265 267 E HA -0.099 5.101 4.350 1.416 0.000 0.196 267 E C 1.926 178.535 176.600 0.014 0.000 0.996 267 E CA 1.136 57.435 56.400 -0.167 0.000 0.832 267 E CB 0.095 29.704 29.700 -0.152 0.000 0.756 267 E HN 0.515 nan 8.360 nan 0.000 0.491 268 T N 0.173 114.774 114.554 0.078 0.000 2.788 268 T HA -0.122 5.078 4.350 1.416 0.000 0.268 268 T C 1.925 176.703 174.700 0.130 0.000 1.044 268 T CA 1.605 63.768 62.100 0.105 0.000 1.139 268 T CB -0.180 68.747 68.868 0.098 0.000 0.867 268 T HN 0.169 nan 8.240 nan 0.000 0.454 269 T N 1.513 116.148 114.554 0.135 0.000 3.009 269 T HA -0.007 5.192 4.350 1.416 0.000 0.258 269 T C 2.398 177.180 174.700 0.137 0.000 1.063 269 T CA 1.072 63.273 62.100 0.168 0.000 1.139 269 T CB -0.212 68.775 68.868 0.199 0.000 0.890 269 T HN 0.548 nan 8.240 nan 0.000 0.471 270 S N 1.325 117.071 115.700 0.077 0.000 2.453 270 S HA 0.051 5.370 4.470 1.416 0.000 0.231 270 S C 2.345 176.981 174.600 0.060 0.000 1.005 270 S CA 1.017 59.246 58.200 0.048 0.000 0.949 270 S CB -0.796 62.385 63.200 -0.032 0.000 0.774 270 S HN 0.461 nan 8.310 nan 0.000 0.510 271 G N 1.976 110.826 108.800 0.084 0.000 2.422 271 G HA2 -0.110 4.700 3.960 1.416 0.000 0.218 271 G HA3 -0.110 4.700 3.960 1.416 0.000 0.218 271 G C 1.326 176.400 174.900 0.289 0.000 1.146 271 G CA 0.974 46.152 45.100 0.130 0.000 0.769 271 G HN 0.514 nan 8.290 nan 0.000 0.547 272 L N 0.429 121.818 121.223 0.277 0.000 2.012 272 L HA 0.061 5.251 4.340 1.416 0.000 0.210 272 L C 2.631 179.667 176.870 0.277 0.000 1.073 272 L CA 1.511 56.536 54.840 0.308 0.000 0.748 272 L CB -0.589 41.614 42.059 0.240 0.000 0.891 272 L HN 0.207 nan 8.230 nan 0.000 0.431 273 L N -1.055 120.287 121.223 0.197 0.000 2.093 273 L HA -0.175 5.014 4.340 1.416 0.000 0.208 273 L C 2.464 179.434 176.870 0.166 0.000 1.085 273 L CA 1.365 56.307 54.840 0.171 0.000 0.755 273 L CB -0.534 41.605 42.059 0.133 0.000 0.904 273 L HN 0.262 nan 8.230 nan 0.000 0.435 274 S N -0.587 115.179 115.700 0.110 0.000 2.368 274 S HA -0.107 5.213 4.470 1.416 0.000 0.224 274 S C 1.762 176.351 174.600 -0.018 0.000 1.029 274 S CA 1.173 59.406 58.200 0.055 0.000 0.988 274 S CB -0.325 62.808 63.200 -0.111 0.000 0.838 274 S HN 0.215 nan 8.310 nan 0.000 0.462 275 F N 2.018 122.009 119.950 0.068 0.000 2.186 275 F HA 0.007 5.378 4.527 1.407 0.000 0.299 275 F C 2.549 178.445 175.800 0.159 0.000 1.090 275 F CA 0.586 58.608 58.000 0.036 0.000 1.307 275 F CB -0.917 38.196 39.000 0.188 0.000 1.019 275 F HN 0.165 nan 8.300 nan 0.000 0.489 276 A N -0.169 122.892 122.820 0.401 0.000 1.877 276 A HA -0.186 4.984 4.320 1.416 0.000 0.216 276 A C 2.134 179.824 177.584 0.176 0.000 1.186 276 A CA 1.659 53.893 52.037 0.328 0.000 0.620 276 A CB -1.130 18.041 19.000 0.284 0.000 0.822 276 A HN 0.333 nan 8.150 nan 0.000 0.443 277 L N -1.582 119.734 121.223 0.155 0.000 2.093 277 L HA -0.126 5.063 4.340 1.416 0.000 0.208 277 L C 2.305 179.225 176.870 0.084 0.000 1.085 277 L CA 2.297 57.197 54.840 0.100 0.000 0.755 277 L CB -0.892 41.243 42.059 0.125 0.000 0.904 277 L HN 0.554 nan 8.230 nan 0.000 0.435 278 Y N -0.663 119.502 120.300 -0.224 0.000 2.081 278 Y HA -0.345 5.057 4.550 1.420 0.000 0.280 278 Y C 2.116 177.744 175.900 -0.454 0.000 1.163 278 Y CA 2.180 59.828 58.100 -0.753 0.000 1.135 278 Y CB -0.588 37.169 38.460 -1.172 0.000 0.970 278 Y HN 0.196 nan 8.280 nan 0.000 0.498 279 F N -0.161 119.551 119.950 -0.397 0.000 2.234 279 F HA -0.158 5.213 4.527 1.407 0.000 0.299 279 F C 2.202 177.639 175.800 -0.605 0.000 1.087 279 F CA 1.167 58.709 58.000 -0.764 0.000 1.340 279 F CB -0.730 37.367 39.000 -1.504 0.000 1.031 279 F HN 0.083 nan 8.300 nan 0.000 0.500 280 L N -0.253 120.869 121.223 -0.168 0.000 2.056 280 L HA -0.159 5.031 4.340 1.416 0.000 0.207 280 L C 2.527 179.382 176.870 -0.025 0.000 1.078 280 L CA 1.301 56.135 54.840 -0.011 0.000 0.749 280 L CB -0.864 41.230 42.059 0.059 0.000 0.901 280 L HN 0.140 nan 8.230 nan 0.000 0.433 281 V N -3.347 116.524 119.914 -0.073 0.000 2.809 281 V HA -0.107 4.863 4.120 1.416 0.000 0.256 281 V C 2.134 178.175 176.094 -0.088 0.000 1.080 281 V CA 1.160 63.447 62.300 -0.021 0.000 1.102 281 V CB -0.582 31.285 31.823 0.074 0.000 0.705 281 V HN 0.302 nan 8.190 nan 0.000 0.475 282 K N 1.166 121.425 120.400 -0.235 0.000 2.459 282 K HA 0.183 5.353 4.320 1.416 0.000 0.193 282 K C 0.297 176.859 176.600 -0.063 0.000 1.030 282 K CA 0.281 56.444 56.287 -0.206 0.000 1.026 282 K CB -0.229 32.035 32.500 -0.394 0.000 0.809 282 K HN 0.578 nan 8.250 nan 0.000 0.504 283 N N 1.235 119.926 118.700 -0.015 0.000 2.791 283 N HA 0.131 5.720 4.740 1.416 0.000 0.265 283 N C -2.379 173.176 175.510 0.076 0.000 1.580 283 N CA -1.101 51.996 53.050 0.078 0.000 0.809 283 N CB 1.736 40.347 38.487 0.207 0.000 1.178 283 N HN -0.162 nan 8.380 nan 0.000 0.499 284 P HA -0.143 nan 4.420 nan 0.000 0.219 284 P C 1.133 178.433 177.300 -0.000 0.000 1.146 284 P CA 1.317 64.399 63.100 -0.029 0.000 0.808 284 P CB 0.257 31.887 31.700 -0.117 0.000 0.779 285 H N -0.987 118.143 119.070 0.100 0.000 2.389 285 H HA -0.013 5.383 4.556 1.401 0.000 0.299 285 H C 1.987 177.382 175.328 0.112 0.000 1.081 285 H CA 1.005 57.106 56.048 0.088 0.000 1.345 285 H CB -0.920 28.887 29.762 0.076 0.000 1.393 285 H HN -0.003 nan 8.280 nan 0.000 0.520 286 V N 1.243 121.331 119.914 0.290 0.000 2.379 286 V HA -0.181 4.789 4.120 1.416 0.000 0.245 286 V C 2.772 179.053 176.094 0.312 0.000 1.044 286 V CA 1.087 63.591 62.300 0.341 0.000 1.036 286 V CB -0.679 31.412 31.823 0.447 0.000 0.664 286 V HN 0.216 nan 8.190 nan 0.000 0.453 287 L N -0.184 121.185 121.223 0.243 0.000 2.042 287 L HA -0.287 4.903 4.340 1.416 0.000 0.210 287 L C 2.686 179.663 176.870 0.178 0.000 1.076 287 L CA 2.129 57.096 54.840 0.212 0.000 0.749 287 L CB -0.299 41.863 42.059 0.171 0.000 0.893 287 L HN 0.405 nan 8.230 nan 0.000 0.432 288 Q N -0.170 119.717 119.800 0.144 0.000 2.096 288 Q HA -0.285 4.904 4.340 1.416 0.000 0.204 288 Q C 2.172 178.201 176.000 0.048 0.000 0.982 288 Q CA 2.000 57.866 55.803 0.104 0.000 0.850 288 Q CB 0.014 28.818 28.738 0.110 0.000 0.901 288 Q HN 0.485 nan 8.270 nan 0.000 0.422 289 K N -0.367 120.030 120.400 -0.005 0.000 2.057 289 K HA -0.129 5.041 4.320 1.416 0.000 0.207 289 K C 2.043 178.534 176.600 -0.183 0.000 1.049 289 K CA 1.145 57.296 56.287 -0.226 0.000 0.931 289 K CB -0.143 32.008 32.500 -0.580 0.000 0.714 289 K HN 0.251 nan 8.250 nan 0.000 0.440 290 A N 1.321 124.181 122.820 0.067 0.000 1.929 290 A HA -0.020 5.150 4.320 1.416 0.000 0.216 290 A C 2.324 180.005 177.584 0.162 0.000 1.176 290 A CA 1.555 53.743 52.037 0.252 0.000 0.628 290 A CB -0.484 18.747 19.000 0.385 0.000 0.816 290 A HN 0.314 nan 8.150 nan 0.000 0.444 291 A N -0.446 122.458 122.820 0.140 0.000 1.930 291 A HA -0.134 5.036 4.320 1.416 0.000 0.217 291 A C 2.048 179.673 177.584 0.069 0.000 1.175 291 A CA 1.694 53.806 52.037 0.124 0.000 0.627 291 A CB -0.390 18.692 19.000 0.136 0.000 0.815 291 A HN 0.493 nan 8.150 nan 0.000 0.443 292 E N 0.446 120.668 120.200 0.037 0.000 2.077 292 E HA -0.238 4.961 4.350 1.416 0.000 0.193 292 E C 1.918 178.524 176.600 0.011 0.000 0.989 292 E CA 1.623 58.029 56.400 0.009 0.000 0.800 292 E CB -0.255 29.433 29.700 -0.019 0.000 0.746 292 E HN 0.786 nan 8.360 nan 0.000 0.452 293 E N -0.062 120.151 120.200 0.021 0.000 2.072 293 E HA -0.151 5.048 4.350 1.416 0.000 0.191 293 E C 2.002 178.632 176.600 0.050 0.000 0.985 293 E CA 1.093 57.518 56.400 0.041 0.000 0.801 293 E CB -0.161 29.590 29.700 0.086 0.000 0.750 293 E HN 0.252 nan 8.360 nan 0.000 0.452 294 A N 1.232 124.092 122.820 0.067 0.000 1.908 294 A HA -0.128 5.042 4.320 1.416 0.000 0.218 294 A C 2.390 179.985 177.584 0.019 0.000 1.181 294 A CA 1.942 54.013 52.037 0.056 0.000 0.627 294 A CB -0.775 18.276 19.000 0.084 0.000 0.818 294 A HN 0.434 nan 8.150 nan 0.000 0.445 295 A N -0.472 122.353 122.820 0.008 0.000 1.929 295 A HA -0.086 5.084 4.320 1.416 0.000 0.216 295 A C 2.221 179.796 177.584 -0.015 0.000 1.176 295 A CA 1.582 53.606 52.037 -0.021 0.000 0.628 295 A CB -0.413 18.574 19.000 -0.021 0.000 0.816 295 A HN 0.582 nan 8.150 nan 0.000 0.444 296 R N -0.582 119.917 120.500 -0.001 0.000 2.090 296 R HA -0.025 5.165 4.340 1.416 0.000 0.228 296 R C 1.590 177.892 176.300 0.003 0.000 1.110 296 R CA 1.654 57.754 56.100 -0.000 0.000 0.973 296 R CB -0.186 30.116 30.300 0.003 0.000 0.869 296 R HN 0.272 nan 8.270 nan 0.000 0.440 297 V N 0.945 120.865 119.914 0.010 0.000 2.500 297 V HA 0.003 4.973 4.120 1.416 0.000 0.243 297 V C 1.249 177.349 176.094 0.010 0.000 1.039 297 V CA 0.811 63.119 62.300 0.013 0.000 1.053 297 V CB 0.008 31.844 31.823 0.021 0.000 0.695 297 V HN 0.220 nan 8.190 nan 0.000 0.463 298 L N 2.210 123.438 121.223 0.008 0.000 2.423 298 L HA 0.150 5.339 4.340 1.416 0.000 0.249 298 L C 1.127 177.994 176.870 -0.004 0.000 1.276 298 L CA -0.111 54.735 54.840 0.009 0.000 1.199 298 L CB 0.584 42.651 42.059 0.013 0.000 1.407 298 L HN 0.289 nan 8.230 nan 0.000 0.410 299 V N -3.644 116.272 119.914 0.002 0.000 3.623 299 V HA 0.166 5.136 4.120 1.416 0.000 0.271 299 V C 0.556 176.652 176.094 0.003 0.000 1.248 299 V CA 0.294 62.592 62.300 -0.003 0.000 1.156 299 V CB -0.301 31.521 31.823 -0.001 0.000 0.870 299 V HN 0.400 nan 8.190 nan 0.000 0.453 300 D N 0.831 121.241 120.400 0.017 0.000 2.326 300 D HA 0.413 5.903 4.640 1.416 0.000 0.248 300 D C -1.868 174.455 176.300 0.037 0.000 1.001 300 D CA -1.837 52.178 54.000 0.026 0.000 0.961 300 D CB 1.752 42.572 40.800 0.034 0.000 1.183 300 D HN -0.025 nan 8.370 nan 0.000 0.502 301 P HA -0.083 nan 4.420 nan 0.000 0.218 301 P C 0.274 177.618 177.300 0.073 0.000 1.148 301 P CA 1.008 64.140 63.100 0.053 0.000 0.822 301 P CB 0.272 31.994 31.700 0.036 0.000 0.784 302 V N -6.675 113.279 119.914 0.068 0.000 2.962 302 V HA 0.681 5.651 4.120 1.416 0.000 0.313 302 V C -3.055 173.102 176.094 0.104 0.000 1.099 302 V CA -3.139 59.210 62.300 0.082 0.000 0.971 302 V CB 1.601 33.461 31.823 0.061 0.000 1.028 302 V HN -0.308 nan 8.190 nan 0.000 0.430 303 P HA 0.356 nan 4.420 nan 0.000 0.275 303 P C -0.202 177.261 177.300 0.273 0.000 1.227 303 P CA 0.113 63.309 63.100 0.161 0.000 0.781 303 P CB 0.833 32.628 31.700 0.157 0.000 0.906 304 S N 2.098 117.882 115.700 0.140 0.000 2.693 304 S HA 0.182 5.502 4.470 1.416 0.000 0.276 304 S C 0.906 175.367 174.600 -0.231 0.000 1.192 304 S CA -0.349 57.862 58.200 0.019 0.000 0.994 304 S CB 0.263 63.468 63.200 0.008 0.000 1.012 304 S HN 0.494 nan 8.310 nan 0.000 0.550 305 Y N 1.511 121.372 120.300 -0.731 0.000 2.128 305 Y HA -0.124 5.280 4.550 1.424 0.000 0.284 305 Y C 2.459 178.285 175.900 -0.123 0.000 1.154 305 Y CA 2.223 59.992 58.100 -0.552 0.000 1.149 305 Y CB -0.368 37.822 38.460 -0.449 0.000 0.976 305 Y HN 0.828 nan 8.280 nan 0.000 0.505 306 K N -0.032 120.361 120.400 -0.013 0.000 2.074 306 K HA -0.287 4.883 4.320 1.416 0.000 0.209 306 K C 2.152 178.701 176.600 -0.085 0.000 1.048 306 K CA 2.203 58.472 56.287 -0.029 0.000 0.926 306 K CB -0.170 32.358 32.500 0.046 0.000 0.713 306 K HN 0.532 nan 8.250 nan 0.000 0.444 307 Q N -0.335 119.432 119.800 -0.056 0.000 2.079 307 Q HA -0.116 5.073 4.340 1.416 0.000 0.200 307 Q C 2.046 178.016 176.000 -0.050 0.000 0.974 307 Q CA 1.424 57.209 55.803 -0.030 0.000 0.840 307 Q CB 0.124 28.865 28.738 0.006 0.000 0.898 307 Q HN 0.128 nan 8.270 nan 0.000 0.430 308 V N 1.374 121.239 119.914 -0.082 0.000 2.407 308 V HA -0.242 4.728 4.120 1.416 0.000 0.248 308 V C 1.926 177.939 176.094 -0.135 0.000 1.055 308 V CA 1.473 63.707 62.300 -0.110 0.000 1.049 308 V CB -0.406 31.315 31.823 -0.169 0.000 0.662 308 V HN 0.256 nan 8.190 nan 0.000 0.455 309 K N -0.138 120.141 120.400 -0.202 0.000 2.362 309 K HA -0.085 5.084 4.320 1.416 0.000 0.200 309 K C 1.887 178.450 176.600 -0.062 0.000 1.046 309 K CA 0.767 56.962 56.287 -0.154 0.000 0.952 309 K CB -0.256 32.115 32.500 -0.215 0.000 0.753 309 K HN 0.441 nan 8.250 nan 0.000 0.466 310 Q N 0.096 119.868 119.800 -0.046 0.000 2.403 310 Q HA 0.134 5.324 4.340 1.416 0.000 0.203 310 Q C 0.567 176.576 176.000 0.016 0.000 0.932 310 Q CA 0.169 55.968 55.803 -0.007 0.000 0.945 310 Q CB 0.197 28.933 28.738 -0.002 0.000 1.045 310 Q HN 0.274 nan 8.270 nan 0.000 0.511 311 L N 1.531 122.760 121.223 0.011 0.000 2.480 311 L HA 0.121 5.310 4.340 1.416 0.000 0.243 311 L C 1.722 178.627 176.870 0.059 0.000 1.315 311 L CA -0.060 54.806 54.840 0.043 0.000 1.231 311 L CB 0.002 42.080 42.059 0.032 0.000 1.444 311 L HN 0.050 nan 8.230 nan 0.000 0.409 312 K N 0.773 121.218 120.400 0.074 0.000 2.026 312 K HA -0.239 4.931 4.320 1.416 0.000 0.208 312 K C 1.882 178.536 176.600 0.090 0.000 1.048 312 K CA 1.662 57.994 56.287 0.075 0.000 0.929 312 K CB -0.020 32.531 32.500 0.084 0.000 0.713 312 K HN 0.400 nan 8.250 nan 0.000 0.439 313 Y N 1.000 121.324 120.300 0.040 0.000 2.242 313 Y HA -0.172 4.467 4.550 0.149 0.000 0.291 313 Y C 1.899 177.836 175.900 0.063 0.000 1.137 313 Y CA 1.090 59.221 58.100 0.051 0.000 1.181 313 Y CB 0.002 38.495 38.460 0.054 0.000 0.989 313 Y HN -0.156 nan 8.280 nan 0.000 0.527 314 V N -0.287 119.722 119.914 0.159 0.000 2.332 314 V HA -0.316 4.653 4.120 1.416 0.000 0.248 314 V C 2.542 178.648 176.094 0.019 0.000 1.055 314 V CA 2.026 64.389 62.300 0.104 0.000 1.038 314 V CB -1.512 30.380 31.823 0.115 0.000 0.651 314 V HN 0.614 nan 8.190 nan 0.000 0.450 315 G N -0.987 107.814 108.800 0.001 0.000 2.422 315 G HA2 -0.227 4.583 3.960 1.416 0.000 0.218 315 G HA3 -0.227 4.583 3.960 1.416 0.000 0.218 315 G C 1.596 176.436 174.900 -0.099 0.000 1.140 315 G CA 0.871 45.959 45.100 -0.020 0.000 0.775 315 G HN 0.451 nan 8.290 nan 0.000 0.545 316 M N 0.025 119.524 119.600 -0.168 0.000 2.175 316 M HA -0.017 5.313 4.480 1.416 0.000 0.264 316 M C 2.626 178.734 176.300 -0.319 0.000 1.063 316 M CA 0.765 55.908 55.300 -0.261 0.000 1.119 316 M CB -0.236 32.160 32.600 -0.341 0.000 1.377 316 M HN 0.082 nan 8.290 nan 0.000 0.415 317 V N 0.793 120.543 119.914 -0.275 0.000 2.295 317 V HA -0.258 4.711 4.120 1.416 0.000 0.246 317 V C 2.273 178.413 176.094 0.076 0.000 1.049 317 V CA 1.708 63.979 62.300 -0.049 0.000 1.024 317 V CB -0.599 31.304 31.823 0.133 0.000 0.648 317 V HN 0.453 nan 8.190 nan 0.000 0.447 318 L N 0.030 121.278 121.223 0.042 0.000 2.046 318 L HA -0.169 5.021 4.340 1.416 0.000 0.208 318 L C 2.441 179.308 176.870 -0.005 0.000 1.077 318 L CA 1.465 56.358 54.840 0.089 0.000 0.747 318 L CB -0.739 41.379 42.059 0.099 0.000 0.896 318 L HN 0.366 nan 8.230 nan 0.000 0.432 319 N N -0.111 118.453 118.700 -0.227 0.000 2.244 319 N HA -0.206 5.383 4.740 1.416 0.000 0.183 319 N C 1.844 176.958 175.510 -0.660 0.000 1.016 319 N CA 1.130 53.859 53.050 -0.534 0.000 0.866 319 N CB -0.036 37.692 38.487 -1.265 0.000 0.980 319 N HN 0.312 nan 8.380 nan 0.000 0.430 320 E N 0.894 120.786 120.200 -0.513 0.000 2.152 320 E HA 0.070 5.269 4.350 1.416 0.000 0.192 320 E C 1.721 178.277 176.600 -0.074 0.000 0.983 320 E CA 0.915 57.111 56.400 -0.340 0.000 0.818 320 E CB -0.181 29.124 29.700 -0.658 0.000 0.758 320 E HN 0.274 nan 8.360 nan 0.000 0.467 321 A N 0.500 123.454 122.820 0.224 0.000 1.898 321 A HA -0.105 5.065 4.320 1.416 0.000 0.216 321 A C 2.209 179.919 177.584 0.209 0.000 1.181 321 A CA 1.283 53.559 52.037 0.398 0.000 0.620 321 A CB -0.696 18.622 19.000 0.530 0.000 0.819 321 A HN 0.345 nan 8.150 nan 0.000 0.442 322 L N -1.094 120.207 121.223 0.129 0.000 2.191 322 L HA -0.154 5.035 4.340 1.416 0.000 0.212 322 L C 2.742 179.683 176.870 0.119 0.000 1.103 322 L CA 1.462 56.353 54.840 0.085 0.000 0.769 322 L CB -0.419 41.664 42.059 0.041 0.000 0.908 322 L HN 0.465 nan 8.230 nan 0.000 0.438 323 R N 0.581 121.136 120.500 0.093 0.000 2.062 323 R HA -0.141 5.049 4.340 1.416 0.000 0.231 323 R C 2.313 178.559 176.300 -0.091 0.000 1.136 323 R CA 1.426 57.494 56.100 -0.053 0.000 0.948 323 R CB -0.154 29.965 30.300 -0.301 0.000 0.845 323 R HN 0.272 nan 8.270 nan 0.000 0.430 324 L N -1.365 119.725 121.223 -0.221 0.000 2.072 324 L HA -0.062 5.128 4.340 1.416 0.000 0.205 324 L C 0.504 176.871 176.870 -0.838 0.000 1.079 324 L CA 0.962 55.497 54.840 -0.508 0.000 0.752 324 L CB -0.017 41.797 42.059 -0.408 0.000 0.906 324 L HN 0.268 nan 8.230 nan 0.000 0.436 325 W N 0.177 121.397 121.300 -0.133 0.000 1.809 325 W HA 0.280 5.786 4.660 1.409 0.000 0.298 325 W C -2.268 174.073 176.519 -0.297 0.000 0.905 325 W CA -1.810 55.289 57.345 -0.410 0.000 1.872 325 W CB 0.461 29.185 29.460 -1.226 0.000 2.092 325 W HN -0.196 nan 8.180 nan 0.000 0.403 326 P HA 0.004 nan 4.420 nan 0.000 0.267 326 P C 0.991 178.319 177.300 0.047 0.000 1.209 326 P CA 0.659 63.762 63.100 0.006 0.000 0.763 326 P CB 1.327 33.001 31.700 -0.043 0.000 0.816 327 T N -0.438 114.151 114.554 0.058 0.000 3.113 327 T HA 0.215 5.414 4.350 1.416 0.000 0.256 327 T C 0.940 175.697 174.700 0.094 0.000 1.131 327 T CA 0.140 62.315 62.100 0.126 0.000 1.074 327 T CB -0.033 68.947 68.868 0.185 0.000 0.944 327 T HN 0.445 nan 8.240 nan 0.000 0.516 328 A N 2.965 125.818 122.820 0.055 0.000 2.923 328 A HA 0.586 5.756 4.320 1.416 0.000 0.343 328 A C -1.571 176.064 177.584 0.086 0.000 1.199 328 A CA -1.438 50.651 52.037 0.088 0.000 0.878 328 A CB 0.817 19.884 19.000 0.112 0.000 1.104 328 A HN 0.202 nan 8.150 nan 0.000 0.483 329 P HA 0.162 nan 4.420 nan 0.000 0.241 329 P C 0.300 177.614 177.300 0.022 0.000 1.191 329 P CA 1.020 64.147 63.100 0.045 0.000 0.771 329 P CB 0.364 32.109 31.700 0.075 0.000 0.929 330 A N 0.085 122.941 122.820 0.061 0.000 2.520 330 A HA 0.670 5.840 4.320 1.416 0.000 0.298 330 A C -1.162 176.477 177.584 0.091 0.000 1.051 330 A CA -0.647 51.383 52.037 -0.013 0.000 0.690 330 A CB 0.978 19.970 19.000 -0.013 0.000 1.281 330 A HN 0.073 nan 8.150 nan 0.000 0.402 331 F N -0.025 119.863 119.950 -0.103 0.000 2.613 331 F HA 0.888 6.263 4.527 1.414 0.000 0.314 331 F C -0.139 175.555 175.800 -0.176 0.000 1.075 331 F CA -0.927 56.996 58.000 -0.129 0.000 0.945 331 F CB 1.673 40.593 39.000 -0.134 0.000 1.310 331 F HN 0.512 nan 8.300 nan 0.000 0.467 332 S N 1.938 117.644 115.700 0.011 0.000 2.532 332 S HA 0.878 6.197 4.470 1.416 0.000 0.301 332 S C -1.176 173.418 174.600 -0.010 0.000 1.083 332 S CA -0.537 57.600 58.200 -0.106 0.000 1.025 332 S CB 0.995 64.130 63.200 -0.109 0.000 1.056 332 S HN 0.703 nan 8.310 nan 0.000 0.494 333 L N 3.487 124.683 121.223 -0.044 0.000 2.350 333 L HA 0.671 5.861 4.340 1.416 0.000 0.260 333 L C -1.357 175.592 176.870 0.132 0.000 1.015 333 L CA -1.137 53.716 54.840 0.022 0.000 0.821 333 L CB 2.045 44.053 42.059 -0.085 0.000 1.370 333 L HN 0.832 nan 8.230 nan 0.000 0.416 334 Y N -0.051 120.335 120.300 0.143 0.000 2.545 334 Y HA 0.860 6.260 4.550 1.416 0.000 0.348 334 Y C -0.366 175.693 175.900 0.264 0.000 1.002 334 Y CA -1.465 56.736 58.100 0.169 0.000 1.039 334 Y CB 1.434 39.974 38.460 0.133 0.000 1.271 334 Y HN 0.568 nan 8.280 nan 0.000 0.467 335 A N 3.615 126.605 122.820 0.284 0.000 2.451 335 A HA 0.273 5.443 4.320 1.416 0.000 0.266 335 A C 0.666 178.230 177.584 -0.034 0.000 1.119 335 A CA -0.561 51.479 52.037 0.005 0.000 0.786 335 A CB 0.223 19.262 19.000 0.066 0.000 1.061 335 A HN 0.986 nan 8.150 nan 0.000 0.503 336 K N 0.713 120.951 120.400 -0.270 0.000 2.148 336 K HA -0.031 5.139 4.320 1.416 0.000 0.204 336 K C 0.165 176.728 176.600 -0.061 0.000 1.050 336 K CA 1.084 57.305 56.287 -0.110 0.000 0.942 336 K CB 0.110 32.488 32.500 -0.203 0.000 0.724 336 K HN 0.738 nan 8.250 nan 0.000 0.446 337 E N 0.119 120.240 120.200 -0.133 0.000 2.449 337 E HA 0.145 5.344 4.350 1.416 0.000 0.278 337 E C -1.466 175.080 176.600 -0.091 0.000 0.992 337 E CA -0.747 55.599 56.400 -0.090 0.000 0.807 337 E CB 1.124 30.765 29.700 -0.098 0.000 1.350 337 E HN -0.063 nan 8.360 nan 0.000 0.462 338 D N 0.902 121.272 120.400 -0.051 0.000 2.525 338 D HA 0.225 5.715 4.640 1.416 0.000 0.235 338 D C -0.074 176.195 176.300 -0.052 0.000 1.137 338 D CA 1.088 55.068 54.000 -0.033 0.000 0.868 338 D CB 0.551 41.341 40.800 -0.017 0.000 1.180 338 D HN 0.200 nan 8.370 nan 0.000 0.465 339 T N 0.180 114.718 114.554 -0.027 0.000 2.830 339 T HA 0.362 5.561 4.350 1.416 0.000 0.322 339 T C -1.575 173.153 174.700 0.047 0.000 1.501 339 T CA -0.684 61.402 62.100 -0.024 0.000 1.036 339 T CB 1.008 69.806 68.868 -0.116 0.000 1.379 339 T HN -0.012 nan 8.240 nan 0.000 0.493 340 V N 3.825 123.772 119.914 0.055 0.000 2.370 340 V HA 0.553 5.523 4.120 1.416 0.000 0.283 340 V C -0.090 176.081 176.094 0.128 0.000 1.023 340 V CA -0.757 61.592 62.300 0.082 0.000 0.857 340 V CB 1.168 33.014 31.823 0.039 0.000 0.985 340 V HN 0.763 nan 8.190 nan 0.000 0.443 341 L N 5.167 126.501 121.223 0.185 0.000 2.281 341 L HA 0.692 5.882 4.340 1.416 0.000 0.285 341 L C 1.122 178.111 176.870 0.197 0.000 1.074 341 L CA 1.406 56.371 54.840 0.209 0.000 0.817 341 L CB 0.701 42.886 42.059 0.209 0.000 1.168 341 L HN 0.940 nan 8.230 nan 0.000 0.434 342 G N 3.167 112.048 108.800 0.135 0.000 2.168 342 G HA2 -0.168 4.642 3.960 1.416 0.000 0.257 342 G HA3 -0.168 4.642 3.960 1.416 0.000 0.257 342 G C 1.024 175.940 174.900 0.027 0.000 0.997 342 G CA 0.490 45.651 45.100 0.103 0.000 0.708 342 G HN 1.942 nan 8.290 nan 0.000 0.520 343 G N -0.602 108.205 108.800 0.011 0.000 2.184 343 G HA2 -0.183 4.627 3.960 1.416 0.000 0.264 343 G HA3 -0.183 4.627 3.960 1.416 0.000 0.264 343 G C 0.715 175.551 174.900 -0.107 0.000 0.975 343 G CA 1.519 46.600 45.100 -0.032 0.000 0.642 343 G HN 1.765 nan 8.290 nan 0.000 0.536 344 E N -1.897 118.180 120.200 -0.204 0.000 2.633 344 E HA 0.257 5.457 4.350 1.416 0.000 0.222 344 E C -0.409 175.848 176.600 -0.572 0.000 0.899 344 E CA -0.373 55.760 56.400 -0.445 0.000 1.292 344 E CB 0.535 29.847 29.700 -0.647 0.000 1.257 344 E HN 0.416 nan 8.360 nan 0.000 0.626 345 Y N 2.466 122.782 120.300 0.027 0.000 2.575 345 Y HA 0.427 5.827 4.550 1.416 0.000 0.326 345 Y C -2.570 173.352 175.900 0.038 0.000 0.979 345 Y CA -3.185 54.933 58.100 0.030 0.000 1.286 345 Y CB 1.175 39.649 38.460 0.024 0.000 1.093 345 Y HN -0.066 nan 8.280 nan 0.000 0.501 346 P HA 0.208 nan 4.420 nan 0.000 0.276 346 P C -0.616 176.752 177.300 0.114 0.000 1.235 346 P CA 0.098 63.257 63.100 0.099 0.000 0.772 346 P CB 0.976 32.712 31.700 0.060 0.000 0.871 347 L N 2.413 123.700 121.223 0.106 0.000 2.342 347 L HA 0.475 5.665 4.340 1.416 0.000 0.271 347 L C 0.637 177.547 176.870 0.067 0.000 1.008 347 L CA -0.834 54.068 54.840 0.104 0.000 0.818 347 L CB 1.906 44.060 42.059 0.158 0.000 1.296 347 L HN 0.266 nan 8.230 nan 0.000 0.427 348 E N 1.177 121.412 120.200 0.060 0.000 2.248 348 E HA 0.229 5.429 4.350 1.416 0.000 0.272 348 E C -0.790 175.835 176.600 0.042 0.000 1.008 348 E CA -0.968 55.454 56.400 0.038 0.000 0.856 348 E CB 1.885 31.605 29.700 0.032 0.000 1.120 348 E HN 0.308 nan 8.360 nan 0.000 0.397 349 K N 0.654 121.067 120.400 0.021 0.000 2.511 349 K HA -0.125 5.045 4.320 1.416 0.000 0.277 349 K C 0.743 177.377 176.600 0.058 0.000 1.025 349 K CA 1.386 57.691 56.287 0.030 0.000 1.112 349 K CB -0.179 32.324 32.500 0.005 0.000 0.859 349 K HN 0.777 nan 8.250 nan 0.000 0.485 350 G N 3.131 112.009 108.800 0.130 0.000 2.234 350 G HA2 -0.220 4.589 3.960 1.416 0.000 0.235 350 G HA3 -0.220 4.589 3.960 1.416 0.000 0.235 350 G C -0.372 174.613 174.900 0.142 0.000 0.997 350 G CA 0.128 45.300 45.100 0.119 0.000 0.623 350 G HN 0.731 nan 8.290 nan 0.000 0.514 351 D N 2.020 122.501 120.400 0.135 0.000 2.455 351 D HA 0.415 5.905 4.640 1.416 0.000 0.241 351 D C 0.756 177.140 176.300 0.141 0.000 1.138 351 D CA 0.505 54.574 54.000 0.114 0.000 0.877 351 D CB 0.604 41.465 40.800 0.102 0.000 1.187 351 D HN 0.582 nan 8.370 nan 0.000 0.451 352 E N 1.341 121.588 120.200 0.078 0.000 2.266 352 E HA 0.501 5.701 4.350 1.416 0.000 0.277 352 E C -0.322 176.232 176.600 -0.076 0.000 1.018 352 E CA -0.609 55.814 56.400 0.038 0.000 0.840 352 E CB 1.404 31.110 29.700 0.010 0.000 1.082 352 E HN 0.264 nan 8.360 nan 0.000 0.395 353 L N 2.315 123.448 121.223 -0.149 0.000 2.354 353 L HA 0.535 5.724 4.340 1.416 0.000 0.269 353 L C -0.556 176.063 176.870 -0.418 0.000 1.005 353 L CA -1.048 53.604 54.840 -0.314 0.000 0.819 353 L CB 1.476 43.310 42.059 -0.375 0.000 1.311 353 L HN 0.359 nan 8.230 nan 0.000 0.423 354 M N 2.424 121.657 119.600 -0.612 0.000 2.311 354 M HA 0.410 5.740 4.480 1.416 0.000 0.325 354 M C -0.797 175.128 176.300 -0.626 0.000 1.061 354 M CA -0.676 54.203 55.300 -0.702 0.000 0.957 354 M CB 2.108 33.988 32.600 -1.200 0.000 1.646 354 M HN 0.156 nan 8.290 nan 0.000 0.434 355 V N 4.750 124.246 119.914 -0.696 0.000 2.364 355 V HA 0.263 5.233 4.120 1.416 0.000 0.272 355 V C -0.257 175.545 176.094 -0.488 0.000 1.036 355 V CA -0.697 61.178 62.300 -0.707 0.000 0.880 355 V CB 1.404 32.470 31.823 -1.261 0.000 0.991 355 V HN 0.626 nan 8.190 nan 0.000 0.460 356 L N 6.879 127.939 121.223 -0.271 0.000 2.328 356 L HA 0.425 5.615 4.340 1.416 0.000 0.280 356 L C 0.960 177.722 176.870 -0.180 0.000 1.111 356 L CA 0.593 55.355 54.840 -0.131 0.000 0.909 356 L CB 0.225 42.283 42.059 -0.002 0.000 1.277 356 L HN 0.582 nan 8.230 nan 0.000 0.433 357 I N 4.914 125.350 120.570 -0.223 0.000 2.226 357 I HA -0.138 4.881 4.170 1.416 0.000 0.245 357 I C -0.578 175.265 176.117 -0.458 0.000 1.100 357 I CA 0.938 62.021 61.300 -0.361 0.000 1.374 357 I CB -1.095 36.714 38.000 -0.319 0.000 1.057 357 I HN 0.508 nan 8.210 nan 0.000 0.413 358 P HA -0.149 nan 4.420 nan 0.000 0.220 358 P C 1.565 178.747 177.300 -0.197 0.000 1.148 358 P CA 1.129 64.072 63.100 -0.263 0.000 0.803 358 P CB -0.008 31.572 31.700 -0.200 0.000 0.782 359 Q N -0.896 118.829 119.800 -0.124 0.000 2.096 359 Q HA -0.070 5.120 4.340 1.416 0.000 0.197 359 Q C 2.111 178.109 176.000 -0.003 0.000 0.964 359 Q CA 0.898 56.671 55.803 -0.050 0.000 0.838 359 Q CB -1.315 27.420 28.738 -0.005 0.000 0.906 359 Q HN 0.220 nan 8.270 nan 0.000 0.444 360 L N 0.744 121.951 121.223 -0.027 0.000 2.013 360 L HA -0.210 4.980 4.340 1.416 0.000 0.212 360 L C 1.819 178.864 176.870 0.293 0.000 1.073 360 L CA 1.980 56.873 54.840 0.088 0.000 0.753 360 L CB -0.706 41.364 42.059 0.018 0.000 0.890 360 L HN 0.329 nan 8.230 nan 0.000 0.432 361 H N -1.301 117.814 119.070 0.075 0.000 2.563 361 H HA 0.062 5.469 4.556 1.420 0.000 0.272 361 H C 1.089 176.230 175.328 -0.312 0.000 1.005 361 H CA 0.151 56.163 56.048 -0.060 0.000 1.171 361 H CB 0.172 29.835 29.762 -0.166 0.000 1.351 361 H HN 0.356 nan 8.280 nan 0.000 0.602 362 R N 0.558 121.068 120.500 0.018 0.000 2.509 362 R HA 0.013 5.202 4.340 1.416 0.000 0.300 362 R C -0.279 176.109 176.300 0.148 0.000 0.985 362 R CA -0.218 55.878 56.100 -0.006 0.000 1.092 362 R CB 0.600 30.863 30.300 -0.061 0.000 1.237 362 R HN 0.108 nan 8.270 nan 0.000 0.546 363 D N 1.856 122.435 120.400 0.299 0.000 2.349 363 D HA -0.025 5.465 4.640 1.416 0.000 0.266 363 D C 0.523 176.985 176.300 0.270 0.000 1.293 363 D CA 0.477 54.632 54.000 0.257 0.000 0.926 363 D CB 0.844 41.786 40.800 0.237 0.000 1.090 363 D HN 0.030 nan 8.370 nan 0.000 0.502 364 K N 1.428 121.923 120.400 0.158 0.000 2.280 364 K HA -0.113 5.056 4.320 1.416 0.000 0.202 364 K C 1.860 178.501 176.600 0.069 0.000 1.047 364 K CA 1.300 57.660 56.287 0.122 0.000 0.942 364 K CB 0.021 32.567 32.500 0.077 0.000 0.739 364 K HN 0.523 nan 8.250 nan 0.000 0.457 365 T N -0.872 113.709 114.554 0.044 0.000 3.035 365 T HA -0.007 5.192 4.350 1.416 0.000 0.268 365 T C 1.723 176.380 174.700 -0.071 0.000 1.109 365 T CA 0.535 62.632 62.100 -0.006 0.000 1.119 365 T CB 0.011 68.879 68.868 0.000 0.000 0.900 365 T HN -0.038 nan 8.240 nan 0.000 0.503 366 I N -1.155 119.345 120.570 -0.116 0.000 2.729 366 I HA 0.228 5.247 4.170 1.416 0.000 0.256 366 I C 1.680 177.512 176.117 -0.475 0.000 1.115 366 I CA 0.586 61.656 61.300 -0.383 0.000 1.446 366 I CB -0.812 36.822 38.000 -0.611 0.000 1.176 366 I HN 0.340 nan 8.210 nan 0.000 0.446 367 W N 1.447 122.713 121.300 -0.056 0.000 3.114 367 W HA 0.429 5.938 4.660 1.416 0.000 0.279 367 W C 1.320 177.789 176.519 -0.083 0.000 1.277 367 W CA 0.863 58.152 57.345 -0.093 0.000 1.630 367 W CB 0.086 29.493 29.460 -0.089 0.000 1.087 367 W HN 0.254 nan 8.180 nan 0.000 0.637 368 G N 0.968 109.836 108.800 0.113 0.000 2.660 368 G HA2 -0.259 4.551 3.960 1.416 0.000 0.247 368 G HA3 -0.259 4.551 3.960 1.416 0.000 0.247 368 G C 0.137 175.082 174.900 0.074 0.000 1.328 368 G CA -0.121 45.016 45.100 0.061 0.000 0.884 368 G HN 0.062 nan 8.290 nan 0.000 0.531 369 D N 0.508 120.935 120.400 0.045 0.000 2.277 369 D HA 0.002 5.491 4.640 1.416 0.000 0.208 369 D C 1.497 177.819 176.300 0.037 0.000 0.962 369 D CA 1.378 55.402 54.000 0.040 0.000 0.865 369 D CB -0.064 40.753 40.800 0.028 0.000 0.939 369 D HN 0.604 nan 8.370 nan 0.000 0.510 370 D N 1.054 121.474 120.400 0.033 0.000 2.676 370 D HA -0.061 5.428 4.640 1.416 0.000 0.239 370 D C 1.721 178.024 176.300 0.005 0.000 1.213 370 D CA -0.123 53.890 54.000 0.022 0.000 0.835 370 D CB -0.373 40.437 40.800 0.017 0.000 1.009 370 D HN 0.085 nan 8.370 nan 0.000 0.479 371 V N -2.556 117.361 119.914 0.005 0.000 2.913 371 V HA -0.118 4.852 4.120 1.416 0.000 0.260 371 V C 1.513 177.552 176.094 -0.091 0.000 1.098 371 V CA 1.078 63.349 62.300 -0.048 0.000 1.121 371 V CB -0.404 31.399 31.823 -0.034 0.000 0.714 371 V HN 0.047 nan 8.190 nan 0.000 0.487 372 E N 0.660 120.839 120.200 -0.034 0.000 2.474 372 E HA 0.138 5.337 4.350 1.416 0.000 0.194 372 E C 0.519 177.136 176.600 0.029 0.000 1.041 372 E CA 0.077 56.473 56.400 -0.007 0.000 0.874 372 E CB 0.177 29.902 29.700 0.042 0.000 0.914 372 E HN 0.806 nan 8.360 nan 0.000 0.498 373 E N 0.445 120.651 120.200 0.010 0.000 2.331 373 E HA 0.145 5.345 4.350 1.416 0.000 0.272 373 E C -0.710 175.887 176.600 -0.005 0.000 1.036 373 E CA -0.466 55.960 56.400 0.043 0.000 0.864 373 E CB 0.835 30.557 29.700 0.037 0.000 1.035 373 E HN -0.089 nan 8.360 nan 0.000 0.408 374 F N 3.426 123.305 119.950 -0.118 0.000 2.368 374 F HA 0.224 5.558 4.527 1.345 0.000 0.362 374 F C -0.000 175.746 175.800 -0.090 0.000 1.137 374 F CA -0.331 57.532 58.000 -0.228 0.000 1.161 374 F CB 0.274 39.093 39.000 -0.302 0.000 1.265 374 F HN 0.223 nan 8.300 nan 0.000 0.530 375 R N 7.839 128.045 120.500 -0.489 0.000 2.576 375 R HA 0.346 5.536 4.340 1.416 0.000 0.283 375 R C -2.387 173.686 176.300 -0.379 0.000 1.493 375 R CA -1.633 54.291 56.100 -0.294 0.000 1.170 375 R CB 1.057 31.274 30.300 -0.138 0.000 1.189 375 R HN 0.296 nan 8.270 nan 0.000 0.542 376 P HA -0.139 nan 4.420 nan 0.000 0.221 376 P C 0.161 177.367 177.300 -0.157 0.000 1.145 376 P CA 1.006 63.880 63.100 -0.376 0.000 0.795 376 P CB 0.390 31.753 31.700 -0.562 0.000 0.775 377 E N -0.716 119.434 120.200 -0.084 0.000 2.333 377 E HA -0.141 5.058 4.350 1.416 0.000 0.198 377 E C 1.816 178.366 176.600 -0.084 0.000 1.007 377 E CA 0.678 57.065 56.400 -0.021 0.000 0.845 377 E CB -0.580 29.136 29.700 0.027 0.000 0.766 377 E HN 0.263 nan 8.360 nan 0.000 0.507 378 R N -0.627 119.775 120.500 -0.164 0.000 2.200 378 R HA -0.104 5.086 4.340 1.416 0.000 0.234 378 R C 0.627 176.611 176.300 -0.528 0.000 1.127 378 R CA 0.911 56.816 56.100 -0.325 0.000 0.989 378 R CB -0.159 29.876 30.300 -0.442 0.000 0.869 378 R HN 0.206 nan 8.270 nan 0.000 0.459 379 F N -0.163 119.697 119.950 -0.149 0.000 2.684 379 F HA 0.169 5.538 4.527 1.404 0.000 0.298 379 F C 1.761 177.497 175.800 -0.106 0.000 1.120 379 F CA -0.405 57.503 58.000 -0.153 0.000 1.332 379 F CB 0.247 39.111 39.000 -0.227 0.000 0.986 379 F HN -0.007 nan 8.300 nan 0.000 0.524 380 E N 0.851 121.060 120.200 0.014 0.000 2.110 380 E HA -0.152 5.048 4.350 1.416 0.000 0.193 380 E C 0.248 176.865 176.600 0.027 0.000 0.988 380 E CA 0.976 57.394 56.400 0.031 0.000 0.804 380 E CB 0.146 29.858 29.700 0.020 0.000 0.745 380 E HN 0.200 nan 8.360 nan 0.000 0.458 381 N N 0.640 119.338 118.700 -0.003 0.000 2.851 381 N HA 0.139 5.729 4.740 1.416 0.000 0.248 381 N C -2.344 173.165 175.510 -0.001 0.000 1.221 381 N CA -1.156 51.892 53.050 -0.002 0.000 0.847 381 N CB 1.575 40.047 38.487 -0.024 0.000 1.150 381 N HN 0.090 nan 8.380 nan 0.000 0.507 382 P HA 0.038 nan 4.420 nan 0.000 0.231 382 P C 0.808 178.145 177.300 0.061 0.000 1.158 382 P CA 0.886 64.044 63.100 0.098 0.000 0.763 382 P CB 0.494 32.288 31.700 0.156 0.000 0.805 383 S N -1.141 114.574 115.700 0.025 0.000 2.556 383 S HA 0.248 5.567 4.470 1.416 0.000 0.216 383 S C 1.685 176.266 174.600 -0.030 0.000 0.970 383 S CA 0.232 58.438 58.200 0.010 0.000 0.912 383 S CB -0.218 62.992 63.200 0.016 0.000 0.790 383 S HN 0.128 nan 8.310 nan 0.000 0.504 384 A N 1.227 124.011 122.820 -0.060 0.000 2.169 384 A HA 0.222 5.392 4.320 1.416 0.000 0.212 384 A C 0.647 178.141 177.584 -0.150 0.000 1.153 384 A CA 0.240 52.218 52.037 -0.098 0.000 0.756 384 A CB -0.191 18.743 19.000 -0.111 0.000 0.813 384 A HN 0.347 nan 8.150 nan 0.000 0.471 385 I N 1.542 122.024 120.570 -0.146 0.000 2.517 385 I HA 0.175 5.195 4.170 1.416 0.000 0.285 385 I C -2.293 173.742 176.117 -0.137 0.000 1.106 385 I CA -2.532 58.644 61.300 -0.206 0.000 1.402 385 I CB -0.349 37.575 38.000 -0.128 0.000 1.399 385 I HN 0.008 nan 8.210 nan 0.000 0.535 386 P HA 0.020 nan 4.420 nan 0.000 0.267 386 P C -0.038 177.224 177.300 -0.062 0.000 1.200 386 P CA -0.261 62.767 63.100 -0.120 0.000 0.772 386 P CB 0.466 32.077 31.700 -0.149 0.000 0.855 387 Q N 1.969 121.723 119.800 -0.075 0.000 2.286 387 Q HA -0.091 5.099 4.340 1.416 0.000 0.290 387 Q C 0.061 176.019 176.000 -0.070 0.000 1.049 387 Q CA 0.314 56.019 55.803 -0.163 0.000 0.923 387 Q CB -0.013 28.566 28.738 -0.264 0.000 1.183 387 Q HN 0.540 nan 8.270 nan 0.000 0.383 388 H N 0.383 119.525 119.070 0.120 0.000 3.211 388 H HA -0.243 5.163 4.556 1.416 0.000 0.240 388 H C 0.544 175.981 175.328 0.183 0.000 1.148 388 H CA 0.926 57.061 56.048 0.145 0.000 1.160 388 H CB -1.727 28.096 29.762 0.103 0.000 1.232 388 H HN 0.660 nan 8.280 nan 0.000 0.321 389 A N -0.113 122.869 122.820 0.270 0.000 2.021 389 A HA 0.180 5.350 4.320 1.416 0.000 0.216 389 A C 0.692 178.654 177.584 0.630 0.000 1.163 389 A CA 0.815 53.039 52.037 0.311 0.000 0.676 389 A CB 0.252 19.268 19.000 0.026 0.000 0.818 389 A HN 0.173 nan 8.150 nan 0.000 0.453 390 F N 0.398 120.592 119.950 0.407 0.000 2.500 390 F HA 0.503 5.881 4.527 1.419 0.000 0.349 390 F C -0.170 175.898 175.800 0.446 0.000 1.127 390 F CA -1.010 57.259 58.000 0.449 0.000 0.998 390 F CB 1.342 40.600 39.000 0.430 0.000 1.237 390 F HN -0.107 nan 8.300 nan 0.000 0.439 391 K N 7.265 127.846 120.400 0.302 0.000 3.123 391 K HA 0.204 5.373 4.320 1.416 0.000 0.209 391 K C -2.185 174.392 176.600 -0.038 0.000 1.132 391 K CA -1.123 55.247 56.287 0.138 0.000 0.992 391 K CB 0.833 33.512 32.500 0.297 0.000 0.773 391 K HN 0.350 nan 8.250 nan 0.000 0.458 392 P HA -0.085 nan 4.420 nan 0.000 0.226 392 P C 0.303 177.265 177.300 -0.562 0.000 1.153 392 P CA 0.823 63.658 63.100 -0.441 0.000 0.777 392 P CB 0.055 31.340 31.700 -0.691 0.000 0.794 393 F N -0.073 119.824 119.950 -0.088 0.000 2.684 393 F HA 0.458 5.831 4.527 1.410 0.000 0.298 393 F C 1.718 177.428 175.800 -0.150 0.000 1.120 393 F CA 0.345 58.307 58.000 -0.063 0.000 1.332 393 F CB -0.125 38.860 39.000 -0.025 0.000 0.986 393 F HN 0.036 nan 8.300 nan 0.000 0.524 394 G N 1.456 110.152 108.800 -0.174 0.000 2.593 394 G HA2 -0.281 4.529 3.960 1.416 0.000 0.237 394 G HA3 -0.281 4.529 3.960 1.416 0.000 0.237 394 G C -0.947 173.707 174.900 -0.410 0.000 1.312 394 G CA -0.452 44.245 45.100 -0.670 0.000 0.896 394 G HN 0.449 nan 8.290 nan 0.000 0.574 395 N N 0.127 118.534 118.700 -0.488 0.000 2.249 395 N HA 0.680 6.269 4.740 1.416 0.000 0.296 395 N C 0.695 176.145 175.510 -0.100 0.000 1.051 395 N CA 1.755 54.695 53.050 -0.184 0.000 0.815 395 N CB 1.500 39.897 38.487 -0.151 0.000 1.487 395 N HN 2.397 nan 8.380 nan 0.000 0.475 396 G N 2.357 111.167 108.800 0.017 0.000 2.566 396 G HA2 -0.375 4.434 3.960 1.416 0.000 0.280 396 G HA3 -0.375 4.434 3.960 1.416 0.000 0.280 396 G C 0.659 175.573 174.900 0.023 0.000 1.225 396 G CA 0.704 45.824 45.100 0.033 0.000 0.966 396 G HN 0.829 nan 8.290 nan 0.000 0.560 397 Q N -0.284 119.521 119.800 0.008 0.000 2.364 397 Q HA 0.052 5.242 4.340 1.416 0.000 0.207 397 Q C 1.803 177.822 176.000 0.032 0.000 0.970 397 Q CA 1.426 57.257 55.803 0.047 0.000 0.888 397 Q CB 0.055 28.818 28.738 0.043 0.000 0.951 397 Q HN 0.430 nan 8.270 nan 0.000 0.469 398 R N 0.644 121.075 120.500 -0.115 0.000 2.466 398 R HA 0.407 5.597 4.340 1.416 0.000 0.279 398 R C 0.087 176.296 176.300 -0.151 0.000 0.976 398 R CA 0.361 56.353 56.100 -0.180 0.000 1.081 398 R CB 0.141 30.223 30.300 -0.364 0.000 1.215 398 R HN 0.316 nan 8.270 nan 0.000 0.546 399 A N 0.434 123.214 122.820 -0.066 0.000 2.327 399 A HA 0.069 5.238 4.320 1.416 0.000 0.255 399 A C 0.266 177.865 177.584 0.025 0.000 1.099 399 A CA -0.380 51.625 52.037 -0.052 0.000 0.801 399 A CB 0.329 19.334 19.000 0.009 0.000 1.062 399 A HN 0.448 nan 8.150 nan 0.000 0.496 400 C N 1.600 120.946 119.300 0.077 0.000 2.601 400 C HA 0.106 5.416 4.460 1.416 0.000 0.405 400 C C 1.736 176.728 174.990 0.002 0.000 1.441 400 C CA 0.196 59.284 59.018 0.116 0.000 1.555 400 C CB -2.138 25.782 27.740 0.301 0.000 2.450 400 C HN 0.735 nan 8.230 nan 0.000 0.614 401 I N 4.563 125.092 120.570 -0.069 0.000 2.676 401 I HA 0.054 5.073 4.170 1.416 0.000 0.259 401 I C 2.047 177.848 176.117 -0.526 0.000 1.194 401 I CA 1.554 62.689 61.300 -0.275 0.000 1.473 401 I CB -0.024 37.742 38.000 -0.389 0.000 1.096 401 I HN 0.921 nan 8.210 nan 0.000 0.443 402 G N -0.169 108.391 108.800 -0.401 0.000 3.181 402 G HA2 -0.109 4.701 3.960 1.416 0.000 0.219 402 G HA3 -0.109 4.701 3.960 1.416 0.000 0.219 402 G C 1.236 176.142 174.900 0.010 0.000 1.182 402 G CA -0.054 44.910 45.100 -0.226 0.000 0.791 402 G HN 0.446 nan 8.290 nan 0.000 0.537 403 Q N 0.044 119.744 119.800 -0.167 0.000 2.061 403 Q HA -0.199 4.990 4.340 1.416 0.000 0.204 403 Q C 2.344 178.196 176.000 -0.247 0.000 0.984 403 Q CA 1.496 56.972 55.803 -0.544 0.000 0.846 403 Q CB -0.035 28.174 28.738 -0.882 0.000 0.902 403 Q HN 0.355 nan 8.270 nan 0.000 0.421 404 Q N -0.229 119.548 119.800 -0.038 0.000 2.084 404 Q HA -0.174 5.015 4.340 1.416 0.000 0.202 404 Q C 1.876 178.002 176.000 0.211 0.000 0.978 404 Q CA 1.308 57.167 55.803 0.094 0.000 0.844 404 Q CB -0.659 28.169 28.738 0.150 0.000 0.898 404 Q HN 0.427 nan 8.270 nan 0.000 0.426 405 F N 1.388 121.430 119.950 0.154 0.000 2.075 405 F HA -0.164 5.214 4.527 1.419 0.000 0.297 405 F C 2.259 178.154 175.800 0.158 0.000 1.113 405 F CA 1.491 59.596 58.000 0.175 0.000 1.218 405 F CB -0.391 38.716 39.000 0.178 0.000 0.984 405 F HN 0.074 nan 8.300 nan 0.000 0.472 406 A N 0.418 123.481 122.820 0.406 0.000 1.908 406 A HA -0.157 5.013 4.320 1.416 0.000 0.218 406 A C 2.263 179.974 177.584 0.212 0.000 1.181 406 A CA 1.914 54.147 52.037 0.326 0.000 0.627 406 A CB -1.198 18.023 19.000 0.368 0.000 0.818 406 A HN 0.500 nan 8.150 nan 0.000 0.445 407 L N -2.013 119.311 121.223 0.169 0.000 2.156 407 L HA -0.122 5.067 4.340 1.416 0.000 0.208 407 L C 2.569 179.497 176.870 0.096 0.000 1.095 407 L CA 1.452 56.375 54.840 0.138 0.000 0.770 407 L CB -0.569 41.554 42.059 0.106 0.000 0.914 407 L HN 0.577 nan 8.230 nan 0.000 0.439 408 H N 0.155 119.236 119.070 0.018 0.000 2.326 408 H HA -0.183 5.226 4.556 1.422 0.000 0.301 408 H C 2.260 177.564 175.328 -0.038 0.000 1.081 408 H CA 1.949 57.992 56.048 -0.008 0.000 1.334 408 H CB 0.259 30.022 29.762 0.002 0.000 1.385 408 H HN 0.246 nan 8.280 nan 0.000 0.504 409 E N -0.219 119.941 120.200 -0.066 0.000 2.038 409 E HA -0.214 4.986 4.350 1.416 0.000 0.195 409 E C 2.291 178.863 176.600 -0.046 0.000 1.000 409 E CA 1.044 57.384 56.400 -0.099 0.000 0.803 409 E CB -0.245 29.411 29.700 -0.074 0.000 0.750 409 E HN 0.563 nan 8.360 nan 0.000 0.448 410 A N 0.168 123.002 122.820 0.023 0.000 1.902 410 A HA -0.169 5.000 4.320 1.416 0.000 0.217 410 A C 2.370 179.972 177.584 0.030 0.000 1.181 410 A CA 2.095 54.168 52.037 0.060 0.000 0.623 410 A CB -0.893 18.180 19.000 0.121 0.000 0.818 410 A HN 0.346 nan 8.150 nan 0.000 0.443 411 T N 0.119 114.665 114.554 -0.014 0.000 2.777 411 T HA -0.115 5.085 4.350 1.416 0.000 0.266 411 T C 1.861 176.525 174.700 -0.061 0.000 1.040 411 T CA 1.420 63.501 62.100 -0.032 0.000 1.141 411 T CB -0.418 68.409 68.868 -0.068 0.000 0.868 411 T HN 0.376 nan 8.240 nan 0.000 0.444 412 L N 1.195 122.327 121.223 -0.151 0.000 1.989 412 L HA -0.014 5.176 4.340 1.416 0.000 0.211 412 L C 2.457 179.311 176.870 -0.027 0.000 1.071 412 L CA 1.664 56.435 54.840 -0.115 0.000 0.749 412 L CB -0.874 41.069 42.059 -0.194 0.000 0.890 412 L HN 0.103 nan 8.230 nan 0.000 0.431 413 V N -0.945 118.958 119.914 -0.019 0.000 2.719 413 V HA -0.127 4.843 4.120 1.416 0.000 0.252 413 V C 2.368 178.506 176.094 0.073 0.000 1.065 413 V CA 1.386 63.694 62.300 0.014 0.000 1.086 413 V CB 0.025 31.840 31.823 -0.013 0.000 0.700 413 V HN 0.548 nan 8.190 nan 0.000 0.467 414 L N 1.111 122.383 121.223 0.083 0.000 2.093 414 L HA 0.130 5.320 4.340 1.416 0.000 0.208 414 L C 2.344 179.306 176.870 0.154 0.000 1.085 414 L CA 2.419 57.336 54.840 0.128 0.000 0.755 414 L CB -1.333 40.799 42.059 0.122 0.000 0.904 414 L HN 0.291 nan 8.230 nan 0.000 0.435 415 G N -0.596 108.272 108.800 0.113 0.000 2.440 415 G HA2 -0.308 4.502 3.960 1.416 0.000 0.218 415 G HA3 -0.308 4.502 3.960 1.416 0.000 0.218 415 G C 1.560 176.551 174.900 0.152 0.000 1.154 415 G CA 1.164 46.335 45.100 0.118 0.000 0.767 415 G HN 0.409 nan 8.290 nan 0.000 0.552 416 M N -0.312 119.384 119.600 0.159 0.000 2.132 416 M HA 0.069 5.399 4.480 1.416 0.000 0.263 416 M C 2.742 179.264 176.300 0.370 0.000 1.065 416 M CA 1.224 56.670 55.300 0.243 0.000 1.122 416 M CB -0.281 32.421 32.600 0.169 0.000 1.365 416 M HN 0.210 nan 8.290 nan 0.000 0.411 417 M N -0.025 119.799 119.600 0.374 0.000 2.108 417 M HA -0.220 5.110 4.480 1.416 0.000 0.261 417 M C 1.978 178.701 176.300 0.705 0.000 1.066 417 M CA 1.632 57.321 55.300 0.649 0.000 1.107 417 M CB -0.455 32.495 32.600 0.583 0.000 1.356 417 M HN 0.262 nan 8.290 nan 0.000 0.406 418 L N -0.421 121.079 121.223 0.462 0.000 2.217 418 L HA -0.140 5.050 4.340 1.416 0.000 0.211 418 L C 2.508 179.515 176.870 0.229 0.000 1.107 418 L CA 0.875 55.953 54.840 0.397 0.000 0.783 418 L CB -0.545 41.680 42.059 0.276 0.000 0.919 418 L HN 0.307 nan 8.230 nan 0.000 0.442 419 K N -0.711 119.769 120.400 0.133 0.000 2.103 419 K HA -0.141 5.028 4.320 1.416 0.000 0.204 419 K C 1.976 178.429 176.600 -0.245 0.000 1.052 419 K CA 1.070 57.306 56.287 -0.084 0.000 0.945 419 K CB 0.083 32.467 32.500 -0.193 0.000 0.722 419 K HN 0.377 nan 8.250 nan 0.000 0.443 420 H N -1.518 117.508 119.070 -0.074 0.000 2.547 420 H HA 0.131 5.537 4.556 1.416 0.000 0.272 420 H C -0.281 174.582 175.328 -0.775 0.000 0.971 420 H CA 0.523 56.296 56.048 -0.459 0.000 1.245 420 H CB 0.439 29.822 29.762 -0.631 0.000 1.440 420 H HN 0.007 nan 8.280 nan 0.000 0.540 421 F N 0.393 120.369 119.950 0.042 0.000 2.601 421 F HA 0.271 5.642 4.527 1.408 0.000 0.309 421 F C -0.090 175.501 175.800 -0.348 0.000 1.089 421 F CA -1.176 56.681 58.000 -0.239 0.000 0.940 421 F CB 1.727 40.407 39.000 -0.533 0.000 1.273 421 F HN -0.236 nan 8.300 nan 0.000 0.450 422 D N 1.270 121.572 120.400 -0.164 0.000 2.193 422 D HA 0.420 5.909 4.640 1.416 0.000 0.249 422 D C -1.032 175.045 176.300 -0.373 0.000 1.034 422 D CA 0.095 54.014 54.000 -0.134 0.000 0.902 422 D CB 1.647 42.428 40.800 -0.032 0.000 1.182 422 D HN 0.156 nan 8.370 nan 0.000 0.436 423 F N 0.485 120.483 119.950 0.079 0.000 2.508 423 F HA 0.275 5.652 4.527 1.416 0.000 0.325 423 F C 0.663 176.472 175.800 0.014 0.000 1.090 423 F CA -0.825 57.187 58.000 0.020 0.000 0.945 423 F CB 1.917 40.934 39.000 0.030 0.000 1.156 423 F HN 0.111 nan 8.300 nan 0.000 0.463 424 E N 1.538 121.836 120.200 0.163 0.000 2.199 424 E HA 0.148 5.348 4.350 1.416 0.000 0.265 424 E C -1.565 175.140 176.600 0.175 0.000 0.882 424 E CA -0.706 55.770 56.400 0.126 0.000 0.759 424 E CB 1.413 31.150 29.700 0.062 0.000 1.148 424 E HN 0.561 nan 8.360 nan 0.000 0.412 425 D N 3.804 124.298 120.400 0.157 0.000 2.619 425 D HA -0.035 5.455 4.640 1.416 0.000 0.224 425 D C 1.045 177.411 176.300 0.110 0.000 1.133 425 D CA -0.052 54.041 54.000 0.155 0.000 1.017 425 D CB 0.009 40.884 40.800 0.125 0.000 1.077 425 D HN 0.576 nan 8.370 nan 0.000 0.503 426 H N 0.780 119.853 119.070 0.006 0.000 2.495 426 H HA -0.073 5.331 4.556 1.414 0.000 0.287 426 H C 1.101 176.424 175.328 -0.008 0.000 1.033 426 H CA 1.457 57.498 56.048 -0.011 0.000 1.307 426 H CB -0.622 29.116 29.762 -0.040 0.000 1.401 426 H HN 0.319 nan 8.280 nan 0.000 0.555 427 T N -2.433 111.815 114.554 -0.510 0.000 3.069 427 T HA 0.026 5.226 4.350 1.416 0.000 0.252 427 T C 0.584 175.226 174.700 -0.098 0.000 1.053 427 T CA 0.106 62.019 62.100 -0.312 0.000 0.964 427 T CB -0.553 68.098 68.868 -0.362 0.000 1.005 427 T HN 0.324 nan 8.240 nan 0.000 0.532 428 N N 1.386 120.066 118.700 -0.033 0.000 2.667 428 N HA -0.232 5.358 4.740 1.416 0.000 0.263 428 N C -0.576 174.966 175.510 0.054 0.000 1.038 428 N CA 0.178 53.240 53.050 0.020 0.000 0.749 428 N CB -2.251 36.234 38.487 -0.003 0.000 0.892 428 N HN 0.797 nan 8.380 nan 0.000 0.546 429 Y N 0.868 121.170 120.300 0.003 0.000 2.717 429 Y HA 0.109 5.507 4.550 1.413 0.000 0.330 429 Y C 0.470 176.400 175.900 0.050 0.000 1.217 429 Y CA 0.197 58.321 58.100 0.041 0.000 1.506 429 Y CB 0.500 39.067 38.460 0.178 0.000 1.268 429 Y HN 0.285 nan 8.280 nan 0.000 0.561 430 E N 6.973 126.759 120.200 -0.690 0.000 2.081 430 E HA 0.158 5.357 4.350 1.416 0.000 0.281 430 E C -0.951 175.038 176.600 -1.019 0.000 0.986 430 E CA -0.967 55.064 56.400 -0.615 0.000 0.796 430 E CB 0.967 30.471 29.700 -0.328 0.000 1.085 430 E HN 0.585 nan 8.360 nan 0.000 0.398 431 L N 3.885 124.665 121.223 -0.737 0.000 2.628 431 L HA -0.046 5.144 4.340 1.416 0.000 0.274 431 L C -0.438 176.159 176.870 -0.456 0.000 1.209 431 L CA 1.022 55.450 54.840 -0.686 0.000 0.930 431 L CB 0.103 41.828 42.059 -0.556 0.000 1.183 431 L HN 0.426 nan 8.230 nan 0.000 0.492 432 D N 5.698 125.901 120.400 -0.330 0.000 2.476 432 D HA 0.279 5.769 4.640 1.416 0.000 0.251 432 D C -0.768 175.421 176.300 -0.186 0.000 1.291 432 D CA -0.249 53.628 54.000 -0.204 0.000 0.939 432 D CB 0.635 41.359 40.800 -0.126 0.000 1.221 432 D HN 0.459 nan 8.370 nan 0.000 0.567 433 I N 3.508 123.936 120.570 -0.238 0.000 2.301 433 I HA 0.180 5.200 4.170 1.416 0.000 0.292 433 I C 0.777 176.807 176.117 -0.145 0.000 1.046 433 I CA -0.542 60.614 61.300 -0.239 0.000 1.282 433 I CB 0.890 38.645 38.000 -0.408 0.000 1.409 433 I HN 0.075 nan 8.210 nan 0.000 0.484 434 K N 7.153 127.490 120.400 -0.105 0.000 2.205 434 K HA 0.331 5.501 4.320 1.416 0.000 0.279 434 K C -0.531 176.047 176.600 -0.038 0.000 1.027 434 K CA -0.399 55.850 56.287 -0.062 0.000 0.932 434 K CB 0.904 33.373 32.500 -0.052 0.000 1.032 434 K HN 0.536 nan 8.250 nan 0.000 0.466 435 E N 2.551 122.739 120.200 -0.020 0.000 2.187 435 E HA 0.177 5.376 4.350 1.416 0.000 0.268 435 E C -0.306 176.303 176.600 0.014 0.000 0.896 435 E CA -0.568 55.834 56.400 0.004 0.000 0.766 435 E CB 2.043 31.746 29.700 0.005 0.000 1.142 435 E HN 0.842 nan 8.360 nan 0.000 0.408 436 T N -1.056 113.515 114.554 0.029 0.000 2.101 436 T HA 0.180 5.379 4.350 1.416 0.000 0.186 436 T C 1.403 176.131 174.700 0.047 0.000 0.743 436 T CA -0.567 61.555 62.100 0.036 0.000 1.232 436 T CB -0.540 68.353 68.868 0.043 0.000 2.686 436 T HN 0.442 nan 8.240 nan 0.000 0.449 437 L N -0.376 120.881 121.223 0.056 0.000 2.376 437 L HA 0.356 5.546 4.340 1.416 0.000 0.219 437 L C 1.143 178.051 176.870 0.064 0.000 1.133 437 L CA 0.769 55.644 54.840 0.058 0.000 0.816 437 L CB -0.719 41.370 42.059 0.050 0.000 0.933 437 L HN 0.622 nan 8.230 nan 0.000 0.449 438 T N -0.459 114.136 114.554 0.069 0.000 2.724 438 T HA 0.626 5.826 4.350 1.416 0.000 0.274 438 T C -0.782 173.972 174.700 0.090 0.000 0.984 438 T CA -0.738 61.413 62.100 0.085 0.000 1.024 438 T CB 1.189 70.111 68.868 0.090 0.000 1.320 438 T HN 0.116 nan 8.240 nan 0.000 0.555 439 L N 1.833 123.139 121.223 0.138 0.000 2.334 439 L HA 0.695 5.885 4.340 1.416 0.000 0.276 439 L C -0.399 176.586 176.870 0.192 0.000 1.014 439 L CA -0.869 54.075 54.840 0.173 0.000 0.815 439 L CB 1.872 44.074 42.059 0.238 0.000 1.268 439 L HN 0.569 nan 8.230 nan 0.000 0.428 440 K N 3.994 124.408 120.400 0.023 0.000 2.525 440 K HA 0.436 5.606 4.320 1.416 0.000 0.254 440 K C -2.736 173.626 176.600 -0.397 0.000 0.934 440 K CA -1.560 54.592 56.287 -0.225 0.000 0.802 440 K CB 2.945 35.365 32.500 -0.134 0.000 1.295 440 K HN 0.158 nan 8.250 nan 0.000 0.433 441 P HA 0.050 nan 4.420 nan 0.000 0.260 441 P C -0.878 176.290 177.300 -0.219 0.000 1.651 441 P CA -0.013 62.757 63.100 -0.550 0.000 1.139 441 P CB 0.312 31.473 31.700 -0.898 0.000 1.756 442 E N 2.586 122.723 120.200 -0.105 0.000 2.415 442 E HA 0.222 5.422 4.350 1.416 0.000 0.263 442 E C 1.177 177.815 176.600 0.065 0.000 0.995 442 E CA 0.500 56.879 56.400 -0.035 0.000 0.915 442 E CB -0.323 29.359 29.700 -0.031 0.000 0.951 442 E HN 0.677 nan 8.360 nan 0.000 0.449 443 G N 4.122 112.924 108.800 0.003 0.000 2.159 443 G HA2 -0.315 4.494 3.960 1.416 0.000 0.256 443 G HA3 -0.315 4.494 3.960 1.416 0.000 0.256 443 G C -0.077 174.740 174.900 -0.139 0.000 0.977 443 G CA 0.084 45.198 45.100 0.023 0.000 0.652 443 G HN 0.564 nan 8.290 nan 0.000 0.531 444 F N 2.311 121.883 119.950 -0.631 0.000 2.541 444 F HA 0.488 5.860 4.527 1.409 0.000 0.378 444 F C 0.609 176.106 175.800 -0.505 0.000 1.068 444 F CA -0.676 56.666 58.000 -1.096 0.000 1.199 444 F CB 0.667 39.085 39.000 -0.970 0.000 1.091 444 F HN 0.596 nan 8.300 nan 0.000 0.555 445 V N 5.943 125.468 119.914 -0.647 0.000 2.876 445 V HA 0.911 5.881 4.120 1.416 0.000 0.312 445 V C -0.816 175.034 176.094 -0.406 0.000 1.085 445 V CA -0.565 61.463 62.300 -0.454 0.000 0.945 445 V CB 1.036 32.765 31.823 -0.157 0.000 1.017 445 V HN 0.905 nan 8.190 nan 0.000 0.428 446 V N 0.194 119.945 119.914 -0.273 0.000 3.181 446 V HA 0.744 5.714 4.120 1.416 0.000 0.308 446 V C -0.829 175.152 176.094 -0.189 0.000 1.214 446 V CA -1.045 61.203 62.300 -0.087 0.000 1.053 446 V CB 2.166 33.873 31.823 -0.192 0.000 1.069 446 V HN 1.015 nan 8.190 nan 0.000 0.441 447 K N 1.066 121.339 120.400 -0.210 0.000 2.207 447 K HA 0.867 6.037 4.320 1.416 0.000 0.255 447 K C -0.632 175.804 176.600 -0.273 0.000 0.941 447 K CA -0.336 55.748 56.287 -0.337 0.000 0.825 447 K CB 2.148 34.422 32.500 -0.378 0.000 1.119 447 K HN 1.163 nan 8.250 nan 0.000 0.430 448 A N 2.719 125.298 122.820 -0.401 0.000 2.318 448 A HA 0.348 5.517 4.320 1.416 0.000 0.317 448 A C -0.930 176.512 177.584 -0.237 0.000 1.159 448 A CA -0.633 51.102 52.037 -0.504 0.000 0.799 448 A CB 0.761 19.219 19.000 -0.904 0.000 1.194 448 A HN 0.664 nan 8.150 nan 0.000 0.479 449 K N 2.484 122.800 120.400 -0.141 0.000 2.293 449 K HA 0.369 5.539 4.320 1.416 0.000 0.267 449 K C -0.023 176.626 176.600 0.081 0.000 1.010 449 K CA -0.169 56.106 56.287 -0.020 0.000 0.875 449 K CB 0.948 33.419 32.500 -0.047 0.000 1.106 449 K HN 0.695 nan 8.250 nan 0.000 0.450 450 S N 3.395 119.183 115.700 0.147 0.000 2.549 450 S HA 0.043 5.362 4.470 1.416 0.000 0.286 450 S C 0.659 175.215 174.600 -0.074 0.000 1.314 450 S CA 0.116 58.330 58.200 0.023 0.000 1.062 450 S CB 0.508 63.726 63.200 0.031 0.000 0.865 450 S HN 0.671 nan 8.310 nan 0.000 0.498 451 K N 2.576 122.878 120.400 -0.164 0.000 2.487 451 K HA 0.091 5.260 4.320 1.416 0.000 0.192 451 K C -0.049 176.492 176.600 -0.098 0.000 1.027 451 K CA -0.070 56.145 56.287 -0.119 0.000 1.054 451 K CB 0.012 32.428 32.500 -0.139 0.000 0.824 451 K HN 0.542 nan 8.250 nan 0.000 0.510 452 K N 0.678 121.020 120.400 -0.097 0.000 3.148 452 K HA -0.192 4.977 4.320 1.416 0.000 0.267 452 K C -0.646 175.928 176.600 -0.042 0.000 0.996 452 K CA 0.863 57.116 56.287 -0.056 0.000 0.737 452 K CB -2.204 30.274 32.500 -0.036 0.000 1.308 452 K HN 0.322 nan 8.250 nan 0.000 0.470 453 I N 1.650 122.201 120.570 -0.032 0.000 2.321 453 I HA 0.185 5.204 4.170 1.416 0.000 0.291 453 I C -1.731 174.435 176.117 0.082 0.000 0.998 453 I CA -2.297 58.995 61.300 -0.013 0.000 1.227 453 I CB 1.181 39.102 38.000 -0.132 0.000 1.368 453 I HN -0.120 nan 8.210 nan 0.000 0.466 454 P HA 0.111 nan 4.420 nan 0.000 0.269 454 P C -0.774 176.572 177.300 0.077 0.000 1.209 454 P CA -0.354 62.769 63.100 0.037 0.000 0.776 454 P CB 0.601 32.310 31.700 0.014 0.000 0.876 455 L N 1.748 122.982 121.223 0.018 0.000 2.344 455 L HA 0.600 5.790 4.340 1.416 0.000 0.272 455 L C 0.768 177.638 176.870 0.000 0.000 1.035 455 L CA -0.283 54.557 54.840 -0.001 0.000 0.807 455 L CB 0.881 42.879 42.059 -0.102 0.000 1.237 455 L HN 0.481 nan 8.230 nan 0.000 0.442 456 G N 1.228 110.034 108.800 0.011 0.000 2.432 456 G HA2 0.501 5.311 3.960 1.416 0.000 0.257 456 G HA3 0.501 5.311 3.960 1.416 0.000 0.257 456 G C -0.079 174.818 174.900 -0.004 0.000 1.238 456 G CA 0.101 45.206 45.100 0.009 0.000 0.838 456 G HN 0.884 nan 8.290 nan 0.000 0.547 457 G N 0.000 108.799 108.800 -0.002 0.000 5.446 457 G HA2 0.000 4.810 3.960 1.416 0.000 0.244 457 G HA3 0.000 4.810 3.960 1.416 0.000 0.244 457 G CA 0.000 45.096 45.100 -0.006 0.000 0.502 457 G HN 0.000 nan 8.290 nan 0.000 0.925