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 2v4d_1_G DATA FIRST_RESID 13 DATA SEQUENCE PEVGIVTLEA QTVTLNTELP GRTNAFRIAE VRPQVNGIIL KRLFKEGSDV DATA SEQUENCE KAGQQLYQID PATYEADYQS AQANLASTQE QAQRYKLLVA DQAVSKQQYA DATA SEQUENCE DANAAYLQSK AAVEQARINL RYTKVLSPIS GRIGRSAVTE GALVTNGQAN DATA SEQUENCE AMATVQQLDP IYVDVTQPST ALLRLRRELA SGQLERAGDN AAKVSLKLED DATA SEQUENCE GSQYPLEGRL EFSEVSVDEG TGSVTIRAVF PNPNNELLPG MFVHAQLQEG DATA SEQUENCE VKQKAILAPQ QGVTRDLKGQ ATALVVNAQN KVELRVIKAD RVIGDKWLVT DATA SEQUENCE EGLNAGDKII TEGLQFVQPG VEVKTVP 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 13 P HA 0.000 nan 4.420 nan 0.000 0.216 13 P C 0.000 177.300 177.300 0.001 0.000 1.155 13 P CA 0.000 63.100 63.100 0.001 0.000 0.800 13 P CB 0.000 31.700 31.700 0.001 0.000 0.726 14 E N 0.015 120.215 120.200 0.001 0.000 2.367 14 E HA 0.882 5.232 4.350 0.000 0.000 0.273 14 E C -1.050 175.551 176.600 0.001 0.000 0.903 14 E CA -0.179 56.221 56.400 0.001 0.000 0.764 14 E CB 2.242 31.943 29.700 0.001 0.000 1.252 14 E HN 1.012 nan 8.360 nan 0.000 0.446 15 V N -0.909 119.005 119.914 0.001 0.000 3.167 15 V HA 0.944 5.064 4.120 0.000 0.000 0.310 15 V C 0.551 176.645 176.094 0.001 0.000 1.207 15 V CA -0.427 61.874 62.300 0.001 0.000 1.059 15 V CB 2.434 34.258 31.823 0.001 0.000 1.079 15 V HN 1.215 nan 8.190 nan 0.000 0.446 16 G N 0.424 109.225 108.800 0.001 0.000 3.428 16 G HA2 0.734 4.694 3.960 0.000 0.000 0.344 16 G HA3 0.734 4.694 3.960 0.000 0.000 0.344 16 G C -0.315 174.586 174.900 0.001 0.000 1.256 16 G CA 0.541 45.642 45.100 0.001 0.000 1.209 16 G HN 1.897 nan 8.290 nan 0.000 0.470 17 I N 0.158 120.729 120.570 0.001 0.000 2.764 17 I HA 0.845 5.015 4.170 0.000 0.000 0.294 17 I C 0.384 176.502 176.117 0.002 0.000 1.045 17 I CA -0.918 60.383 61.300 0.001 0.000 1.340 17 I CB 0.850 38.850 38.000 0.001 0.000 1.436 17 I HN 0.870 nan 8.210 nan 0.000 0.567 18 V N 3.141 123.056 119.914 0.002 0.000 2.531 18 V HA 0.838 4.958 4.120 0.000 0.000 0.301 18 V C 0.596 176.691 176.094 0.002 0.000 1.034 18 V CA -0.371 61.930 62.300 0.002 0.000 0.865 18 V CB 1.145 32.969 31.823 0.002 0.000 0.995 18 V HN 1.763 nan 8.190 nan 0.000 0.424 19 T N 3.288 117.844 114.554 0.002 0.000 2.751 19 T HA 0.714 5.064 4.350 0.000 0.000 0.290 19 T C 0.107 174.808 174.700 0.002 0.000 0.919 19 T CA 0.561 62.662 62.100 0.002 0.000 1.136 19 T CB -0.401 68.468 68.868 0.002 0.000 0.875 19 T HN 2.312 nan 8.240 nan 0.000 0.532 20 L N 1.871 123.096 121.223 0.002 0.000 2.360 20 L HA 0.847 5.187 4.340 0.000 0.000 0.276 20 L C 0.418 177.290 176.870 0.003 0.000 1.121 20 L CA -0.321 54.520 54.840 0.003 0.000 0.845 20 L CB -0.783 41.277 42.059 0.002 0.000 1.143 20 L HN 1.243 nan 8.230 nan 0.000 0.452 21 E N 2.647 122.849 120.200 0.003 0.000 2.340 21 E HA 0.802 5.152 4.350 0.000 0.000 0.273 21 E C 0.003 176.605 176.600 0.003 0.000 0.891 21 E CA -0.509 55.893 56.400 0.003 0.000 0.757 21 E CB 1.524 31.226 29.700 0.003 0.000 1.231 21 E HN 2.520 nan 8.360 nan 0.000 0.439 22 A N 0.894 123.716 122.820 0.003 0.000 2.522 22 A HA 0.584 4.904 4.320 0.000 0.000 0.256 22 A C 0.578 178.165 177.584 0.004 0.000 1.086 22 A CA 0.884 52.923 52.037 0.004 0.000 0.763 22 A CB -0.618 18.385 19.000 0.004 0.000 1.024 22 A HN 1.526 nan 8.150 nan 0.000 0.502 23 Q N 0.681 120.484 119.800 0.005 0.000 2.359 23 Q HA 0.757 5.097 4.340 0.000 0.000 0.275 23 Q C -0.059 175.945 176.000 0.006 0.000 1.082 23 Q CA -0.202 55.604 55.803 0.005 0.000 0.849 23 Q CB 1.143 29.884 28.738 0.005 0.000 1.377 23 Q HN 1.883 nan 8.270 nan 0.000 0.452 24 T N 0.232 114.790 114.554 0.006 0.000 2.853 24 T HA 0.691 5.041 4.350 0.000 0.000 0.317 24 T C -0.058 174.647 174.700 0.008 0.000 1.059 24 T CA 0.205 62.309 62.100 0.007 0.000 0.954 24 T CB -0.478 68.394 68.868 0.007 0.000 0.994 24 T HN 1.814 nan 8.240 nan 0.000 0.479 25 V N 1.993 121.913 119.914 0.009 0.000 2.513 25 V HA 1.010 5.130 4.120 0.000 0.000 0.299 25 V C 0.562 176.664 176.094 0.013 0.000 1.035 25 V CA -0.602 61.705 62.300 0.011 0.000 0.889 25 V CB 1.138 32.967 31.823 0.011 0.000 0.988 25 V HN 1.125 nan 8.190 nan 0.000 0.440 26 T N 2.599 117.162 114.554 0.015 0.000 2.806 26 T HA 0.803 5.153 4.350 0.000 0.000 0.290 26 T C -0.165 174.548 174.700 0.021 0.000 0.966 26 T CA 0.249 62.360 62.100 0.018 0.000 1.060 26 T CB 0.562 69.442 68.868 0.019 0.000 0.927 26 T HN 2.306 nan 8.240 nan 0.000 0.485 27 L N 1.684 122.922 121.223 0.024 0.000 2.270 27 L HA 0.823 5.163 4.340 0.000 0.000 0.286 27 L C 0.296 177.187 176.870 0.036 0.000 1.059 27 L CA -0.468 54.389 54.840 0.028 0.000 0.839 27 L CB -0.847 41.227 42.059 0.026 0.000 1.221 27 L HN 1.282 nan 8.230 nan 0.000 0.431 28 N N 1.273 119.996 118.700 0.039 0.000 2.249 28 N HA 0.811 5.551 4.740 0.000 0.000 0.296 28 N C -0.162 175.380 175.510 0.054 0.000 1.051 28 N CA 0.104 53.184 53.050 0.049 0.000 0.815 28 N CB 1.699 40.213 38.487 0.046 0.000 1.487 28 N HN 0.707 nan 8.380 nan 0.000 0.475 29 T N 0.582 115.177 114.554 0.067 0.000 2.863 29 T HA 0.466 4.816 4.350 0.000 0.000 0.285 29 T C -0.851 173.905 174.700 0.093 0.000 1.009 29 T CA -0.414 61.730 62.100 0.075 0.000 0.989 29 T CB 1.194 70.108 68.868 0.076 0.000 1.004 29 T HN 0.578 nan 8.240 nan 0.000 0.455 30 E N 2.273 122.536 120.200 0.104 0.000 2.133 30 E HA 0.373 4.723 4.350 0.000 0.000 0.274 30 E C -0.841 175.851 176.600 0.153 0.000 0.930 30 E CA -0.475 56.013 56.400 0.147 0.000 0.770 30 E CB 1.260 31.061 29.700 0.167 0.000 1.104 30 E HN 0.421 nan 8.360 nan 0.000 0.403 31 L N 6.395 127.695 121.223 0.130 0.000 2.277 31 L HA 0.367 4.707 4.340 0.000 0.000 0.284 31 L C -2.079 174.774 176.870 -0.028 0.000 1.028 31 L CA -2.067 52.813 54.840 0.067 0.000 0.835 31 L CB 0.908 43.008 42.059 0.068 0.000 1.215 31 L HN 0.246 nan 8.230 nan 0.000 0.425 32 P HA 0.321 nan 4.420 nan 0.000 0.272 32 P C -0.226 176.942 177.300 -0.219 0.000 1.223 32 P CA 0.101 62.897 63.100 -0.506 0.000 0.784 32 P CB 1.935 33.354 31.700 -0.468 0.000 0.923 33 G N 1.178 109.866 108.800 -0.187 0.000 2.451 33 G HA2 0.427 4.387 3.960 0.000 0.000 0.292 33 G HA3 0.427 4.387 3.960 0.000 0.000 0.292 33 G C -1.640 173.278 174.900 0.029 0.000 1.427 33 G CA -0.802 44.274 45.100 -0.040 0.000 0.792 33 G HN 0.427 nan 8.290 nan 0.000 0.498 34 R N -0.304 120.235 120.500 0.064 0.000 2.711 34 R HA 0.667 5.007 4.340 0.000 0.000 0.284 34 R C 0.183 176.518 176.300 0.059 0.000 0.968 34 R CA -0.552 55.601 56.100 0.090 0.000 0.924 34 R CB 1.872 32.251 30.300 0.131 0.000 1.162 34 R HN 0.771 nan 8.270 nan 0.000 0.465 35 T N -0.090 114.480 114.554 0.026 0.000 2.899 35 T HA 0.362 4.712 4.350 0.000 0.000 0.295 35 T C 0.041 174.775 174.700 0.058 0.000 1.033 35 T CA -0.695 61.426 62.100 0.034 0.000 1.084 35 T CB 0.778 69.630 68.868 -0.026 0.000 0.979 35 T HN 0.391 nan 8.240 nan 0.000 0.532 36 N N -0.094 118.674 118.700 0.113 0.000 2.331 36 N HA 0.500 5.240 4.740 0.000 0.000 0.280 36 N C -0.770 174.856 175.510 0.192 0.000 1.155 36 N CA -0.618 52.507 53.050 0.126 0.000 0.822 36 N CB 2.175 40.729 38.487 0.111 0.000 1.619 36 N HN 1.019 nan 8.380 nan 0.000 0.476 37 A N 0.896 123.806 122.820 0.150 0.000 2.531 37 A HA 0.029 4.349 4.320 0.000 0.000 0.236 37 A C 0.948 178.728 177.584 0.327 0.000 1.062 37 A CA 0.110 52.255 52.037 0.179 0.000 0.760 37 A CB -0.245 18.824 19.000 0.114 0.000 0.995 37 A HN 0.692 nan 8.150 nan 0.000 0.501 38 F N 1.425 121.451 119.950 0.125 0.000 2.186 38 F HA 0.069 4.596 4.527 0.000 0.000 0.299 38 F C 1.235 177.163 175.800 0.214 0.000 1.090 38 F CA 1.881 59.972 58.000 0.152 0.000 1.307 38 F CB 0.059 39.004 39.000 -0.092 0.000 1.019 38 F HN 0.645 nan 8.300 nan 0.000 0.489 39 R N -0.056 120.559 120.500 0.192 0.000 2.604 39 R HA 0.473 4.813 4.340 0.000 0.000 0.261 39 R C -1.937 174.400 176.300 0.060 0.000 1.080 39 R CA -0.519 55.619 56.100 0.063 0.000 0.917 39 R CB 1.401 31.729 30.300 0.046 0.000 1.252 39 R HN 0.018 nan 8.270 nan 0.000 0.456 40 I N 2.313 122.898 120.570 0.025 0.000 2.608 40 I HA 0.721 4.891 4.170 0.000 0.000 0.295 40 I C -0.595 175.525 176.117 0.005 0.000 1.049 40 I CA -0.879 60.432 61.300 0.018 0.000 1.063 40 I CB 2.219 40.228 38.000 0.016 0.000 1.248 40 I HN 0.735 nan 8.210 nan 0.000 0.424 41 A N 4.546 127.367 122.820 0.002 0.000 2.515 41 A HA 0.773 5.093 4.320 0.000 0.000 0.296 41 A C -1.232 176.349 177.584 -0.005 0.000 1.094 41 A CA -0.588 51.447 52.037 -0.004 0.000 0.718 41 A CB 1.886 20.882 19.000 -0.006 0.000 1.307 41 A HN 0.722 nan 8.150 nan 0.000 0.408 42 E N -0.049 120.148 120.200 -0.005 0.000 2.207 42 E HA 0.567 4.917 4.350 0.000 0.000 0.270 42 E C -1.257 175.343 176.600 0.000 0.000 0.927 42 E CA -0.822 55.577 56.400 -0.001 0.000 0.799 42 E CB 2.306 32.005 29.700 -0.002 0.000 1.172 42 E HN 0.405 nan 8.360 nan 0.000 0.404 43 V N 2.941 122.861 119.914 0.010 0.000 2.398 43 V HA 0.529 4.649 4.120 0.000 0.000 0.286 43 V C -0.115 175.983 176.094 0.006 0.000 1.026 43 V CA -0.623 61.692 62.300 0.026 0.000 0.868 43 V CB 1.008 32.875 31.823 0.073 0.000 0.982 43 V HN 0.609 nan 8.190 nan 0.000 0.443 44 R N 4.517 125.011 120.500 -0.009 0.000 2.740 44 R HA 0.597 4.937 4.340 0.000 0.000 0.273 44 R C -2.874 173.392 176.300 -0.057 0.000 0.998 44 R CA -1.586 54.488 56.100 -0.043 0.000 0.900 44 R CB 2.820 33.095 30.300 -0.041 0.000 1.223 44 R HN 0.511 nan 8.270 nan 0.000 0.466 45 P HA 0.170 nan 4.420 nan 0.000 0.281 45 P C -0.950 176.271 177.300 -0.130 0.000 1.249 45 P CA -0.349 62.697 63.100 -0.091 0.000 0.810 45 P CB 1.193 32.836 31.700 -0.096 0.000 1.008 46 Q N -0.058 119.628 119.800 -0.189 0.000 2.093 46 Q HA 0.289 4.629 4.340 0.000 0.000 0.217 46 Q C -0.054 175.715 176.000 -0.384 0.000 0.785 46 Q CA -0.222 55.353 55.803 -0.380 0.000 1.038 46 Q CB 1.097 29.390 28.738 -0.742 0.000 1.190 46 Q HN 0.403 nan 8.270 nan 0.000 0.468 47 V N -2.969 116.823 119.914 -0.203 0.000 3.178 47 V HA 0.565 4.685 4.120 0.000 0.000 0.302 47 V C -1.162 174.935 176.094 0.005 0.000 1.262 47 V CA -1.306 60.914 62.300 -0.135 0.000 1.030 47 V CB 2.032 33.685 31.823 -0.284 0.000 1.074 47 V HN -0.008 nan 8.190 nan 0.000 0.438 48 N N 1.133 119.907 118.700 0.124 0.000 2.524 48 N HA 0.858 5.598 4.740 0.000 0.000 0.283 48 N C 0.236 175.862 175.510 0.192 0.000 1.142 48 N CA 0.767 53.887 53.050 0.117 0.000 0.984 48 N CB 1.744 40.284 38.487 0.088 0.000 1.155 48 N HN 1.479 nan 8.380 nan 0.000 0.467 49 G N -0.076 108.785 108.800 0.101 0.000 2.317 49 G HA2 0.225 4.185 3.960 0.000 0.000 0.293 49 G HA3 0.225 4.185 3.960 0.000 0.000 0.293 49 G C -1.790 173.139 174.900 0.048 0.000 1.287 49 G CA -0.625 44.532 45.100 0.095 0.000 0.850 49 G HN 0.310 nan 8.290 nan 0.000 0.515 50 I N 1.099 121.697 120.570 0.047 0.000 2.441 50 I HA 0.399 4.569 4.170 0.000 0.000 0.295 50 I C 0.199 176.345 176.117 0.047 0.000 0.994 50 I CA -1.029 60.291 61.300 0.032 0.000 1.144 50 I CB 1.554 39.568 38.000 0.023 0.000 1.314 50 I HN 0.299 nan 8.210 nan 0.000 0.445 51 I N 6.627 127.221 120.570 0.040 0.000 2.505 51 I HA 0.039 4.209 4.170 0.000 0.000 0.287 51 I C 1.276 177.441 176.117 0.079 0.000 1.104 51 I CA 0.328 61.670 61.300 0.070 0.000 1.387 51 I CB 0.668 38.713 38.000 0.075 0.000 1.404 51 I HN 0.521 nan 8.210 nan 0.000 0.528 52 L N 6.049 127.327 121.223 0.092 0.000 2.062 52 L HA 0.044 4.384 4.340 0.000 0.000 0.202 52 L C 0.920 177.834 176.870 0.075 0.000 1.079 52 L CA 1.069 55.952 54.840 0.072 0.000 0.755 52 L CB 0.036 42.136 42.059 0.068 0.000 0.913 52 L HN 0.542 nan 8.230 nan 0.000 0.445 53 K N -0.449 120.008 120.400 0.096 0.000 2.385 53 K HA 0.365 4.685 4.320 0.000 0.000 0.248 53 K C -0.558 176.108 176.600 0.109 0.000 0.955 53 K CA -0.686 55.645 56.287 0.074 0.000 0.816 53 K CB 2.475 35.001 32.500 0.043 0.000 1.250 53 K HN -0.127 nan 8.250 nan 0.000 0.434 54 R N 3.040 123.548 120.500 0.014 0.000 2.860 54 R HA 0.141 4.481 4.340 0.000 0.000 0.282 54 R C -0.601 175.552 176.300 -0.245 0.000 1.408 54 R CA -0.483 55.537 56.100 -0.132 0.000 1.636 54 R CB -0.130 30.069 30.300 -0.169 0.000 1.187 54 R HN 0.420 nan 8.270 nan 0.000 0.611 55 L N 3.334 124.496 121.223 -0.102 0.000 2.869 55 L HA 0.245 4.585 4.340 0.000 0.000 0.240 55 L C -0.390 176.499 176.870 0.032 0.000 1.448 55 L CA 0.266 55.077 54.840 -0.049 0.000 1.158 55 L CB -1.608 40.455 42.059 0.006 0.000 1.497 55 L HN 0.296 nan 8.230 nan 0.000 0.447 56 F N -2.341 117.517 119.950 -0.154 0.000 2.665 56 F HA 0.566 5.093 4.527 0.000 0.000 0.308 56 F C -0.480 175.264 175.800 -0.094 0.000 1.112 56 F CA -1.621 56.304 58.000 -0.124 0.000 0.972 56 F CB 1.309 40.215 39.000 -0.157 0.000 1.295 56 F HN -0.087 nan 8.300 nan 0.000 0.440 57 K N 2.971 123.391 120.400 0.034 0.000 2.285 57 K HA 0.195 4.515 4.320 0.000 0.000 0.286 57 K C -0.399 176.248 176.600 0.078 0.000 1.072 57 K CA -0.256 56.006 56.287 -0.041 0.000 0.913 57 K CB 0.612 33.116 32.500 0.006 0.000 1.067 57 K HN 0.830 nan 8.250 nan 0.000 0.479 58 E N 2.297 122.472 120.200 -0.043 0.000 2.558 58 E HA -0.071 4.279 4.350 0.000 0.000 0.255 58 E C 0.748 177.410 176.600 0.103 0.000 0.968 58 E CA 0.987 57.449 56.400 0.103 0.000 0.939 58 E CB 0.248 29.961 29.700 0.023 0.000 0.921 58 E HN 0.988 nan 8.360 nan 0.000 0.477 59 G N 2.673 111.555 108.800 0.137 0.000 2.175 59 G HA2 -0.323 3.637 3.960 0.000 0.000 0.244 59 G HA3 -0.323 3.637 3.960 0.000 0.000 0.244 59 G C 0.465 175.407 174.900 0.071 0.000 0.982 59 G CA 0.341 45.489 45.100 0.081 0.000 0.641 59 G HN 0.667 nan 8.290 nan 0.000 0.527 60 S N -0.479 115.281 115.700 0.100 0.000 2.646 60 S HA 0.652 5.122 4.470 0.000 0.000 0.273 60 S C -0.434 174.194 174.600 0.046 0.000 1.168 60 S CA -0.276 57.967 58.200 0.071 0.000 1.013 60 S CB 1.617 64.870 63.200 0.088 0.000 1.098 60 S HN 0.130 nan 8.310 nan 0.000 0.544 61 D N 0.879 121.297 120.400 0.030 0.000 2.308 61 D HA 0.525 5.165 4.640 0.000 0.000 0.242 61 D C -0.459 175.842 176.300 0.001 0.000 1.059 61 D CA -0.288 53.717 54.000 0.009 0.000 0.830 61 D CB 1.853 42.657 40.800 0.006 0.000 1.161 61 D HN 0.569 nan 8.370 nan 0.000 0.494 62 V N -0.517 119.383 119.914 -0.023 0.000 2.815 62 V HA 0.608 4.728 4.120 0.000 0.000 0.314 62 V C -0.211 175.865 176.094 -0.030 0.000 1.064 62 V CA -0.936 61.342 62.300 -0.037 0.000 0.952 62 V CB 2.259 34.025 31.823 -0.095 0.000 1.020 62 V HN 0.230 nan 8.190 nan 0.000 0.439 63 K N 2.129 122.515 120.400 -0.024 0.000 2.138 63 K HA 0.759 5.079 4.320 0.000 0.000 0.263 63 K C 0.087 176.675 176.600 -0.020 0.000 0.965 63 K CA -0.295 55.983 56.287 -0.016 0.000 0.868 63 K CB 1.921 34.415 32.500 -0.010 0.000 1.083 63 K HN 1.100 nan 8.250 nan 0.000 0.443 64 A N 1.350 124.163 122.820 -0.013 0.000 2.546 64 A HA 0.352 4.672 4.320 0.000 0.000 0.243 64 A C 1.188 178.765 177.584 -0.012 0.000 1.063 64 A CA 1.125 53.155 52.037 -0.012 0.000 0.757 64 A CB -0.763 18.235 19.000 -0.003 0.000 0.991 64 A HN 0.971 nan 8.150 nan 0.000 0.503 65 G N 0.808 109.600 108.800 -0.014 0.000 2.195 65 G HA2 -0.218 3.742 3.960 0.000 0.000 0.224 65 G HA3 -0.218 3.742 3.960 0.000 0.000 0.224 65 G C 0.363 175.256 174.900 -0.011 0.000 0.990 65 G CA 0.353 45.446 45.100 -0.012 0.000 0.639 65 G HN 1.080 nan 8.290 nan 0.000 0.514 66 Q N 0.877 120.668 119.800 -0.016 0.000 2.296 66 Q HA 0.399 4.739 4.340 0.000 0.000 0.262 66 Q C 0.607 176.602 176.000 -0.009 0.000 0.981 66 Q CA -0.256 55.539 55.803 -0.013 0.000 0.905 66 Q CB 0.440 29.165 28.738 -0.022 0.000 1.186 66 Q HN 0.532 nan 8.270 nan 0.000 0.399 67 Q N 3.999 123.803 119.800 0.007 0.000 2.274 67 Q HA -0.011 4.329 4.340 0.000 0.000 0.280 67 Q C -0.186 175.828 176.000 0.023 0.000 1.047 67 Q CA 0.255 56.074 55.803 0.027 0.000 0.907 67 Q CB 0.553 29.312 28.738 0.036 0.000 1.171 67 Q HN 0.826 nan 8.270 nan 0.000 0.381 68 L N 3.595 124.834 121.223 0.027 0.000 2.537 68 L HA 0.241 4.581 4.340 0.000 0.000 0.224 68 L C -0.237 176.558 176.870 -0.125 0.000 1.065 68 L CA 0.057 54.866 54.840 -0.052 0.000 0.860 68 L CB 0.286 42.215 42.059 -0.216 0.000 1.086 68 L HN 0.660 nan 8.230 nan 0.000 0.482 69 Y N -0.869 119.517 120.300 0.145 0.000 2.644 69 Y HA 0.525 5.075 4.550 0.000 0.000 0.338 69 Y C -0.547 175.404 175.900 0.085 0.000 1.119 69 Y CA -1.060 57.119 58.100 0.131 0.000 1.060 69 Y CB 1.653 40.187 38.460 0.122 0.000 1.294 69 Y HN -0.217 nan 8.280 nan 0.000 0.472 70 Q N 1.685 121.649 119.800 0.273 0.000 2.295 70 Q HA 0.517 4.857 4.340 0.000 0.000 0.259 70 Q C -2.000 174.090 176.000 0.150 0.000 0.966 70 Q CA -0.114 55.788 55.803 0.165 0.000 0.763 70 Q CB 1.072 29.879 28.738 0.116 0.000 1.283 70 Q HN 0.638 nan 8.270 nan 0.000 0.445 71 I N 2.609 123.259 120.570 0.133 0.000 2.428 71 I HA 0.169 4.339 4.170 0.000 0.000 0.289 71 I C 0.222 176.419 176.117 0.134 0.000 1.019 71 I CA -0.701 60.673 61.300 0.125 0.000 1.351 71 I CB 1.009 39.086 38.000 0.129 0.000 1.412 71 I HN 0.684 nan 8.210 nan 0.000 0.513 72 D N 9.380 129.846 120.400 0.109 0.000 2.536 72 D HA -0.040 4.600 4.640 0.000 0.000 0.260 72 D C -1.419 174.958 176.300 0.129 0.000 1.270 72 D CA -1.142 52.912 54.000 0.090 0.000 0.934 72 D CB 0.859 41.690 40.800 0.050 0.000 1.129 72 D HN 0.297 nan 8.370 nan 0.000 0.533 73 P HA 0.053 nan 4.420 nan 0.000 0.255 73 P C 1.032 178.405 177.300 0.122 0.000 1.248 73 P CA 0.086 63.301 63.100 0.192 0.000 0.807 73 P CB 0.330 32.116 31.700 0.144 0.000 1.150 74 A N 1.413 124.267 122.820 0.056 0.000 1.881 74 A HA -0.242 4.078 4.320 0.000 0.000 0.219 74 A C 2.229 179.811 177.584 -0.003 0.000 1.215 74 A CA 3.174 55.224 52.037 0.022 0.000 0.648 74 A CB -1.907 17.093 19.000 -0.001 0.000 0.832 74 A HN 0.310 nan 8.150 nan 0.000 0.455 75 T N -2.068 112.433 114.554 -0.088 0.000 2.851 75 T HA -0.034 4.316 4.350 0.000 0.000 0.262 75 T C 1.798 176.447 174.700 -0.085 0.000 1.043 75 T CA 1.360 63.377 62.100 -0.138 0.000 1.140 75 T CB -0.459 68.245 68.868 -0.274 0.000 0.872 75 T HN 0.446 nan 8.240 nan 0.000 0.446 76 Y N 1.957 122.285 120.300 0.048 0.000 2.128 76 Y HA -0.095 4.455 4.550 0.000 0.000 0.284 76 Y C 2.728 178.683 175.900 0.090 0.000 1.154 76 Y CA 1.124 59.260 58.100 0.059 0.000 1.149 76 Y CB -0.767 37.718 38.460 0.042 0.000 0.976 76 Y HN 0.203 nan 8.280 nan 0.000 0.505 77 E N 0.425 120.768 120.200 0.239 0.000 2.118 77 E HA -0.190 4.160 4.350 0.000 0.000 0.195 77 E C 2.160 178.871 176.600 0.184 0.000 0.992 77 E CA 1.407 57.929 56.400 0.203 0.000 0.804 77 E CB -0.418 29.367 29.700 0.141 0.000 0.741 77 E HN 0.338 nan 8.360 nan 0.000 0.458 78 A N 0.708 123.598 122.820 0.117 0.000 1.872 78 A HA -0.142 4.178 4.320 0.000 0.000 0.214 78 A C 1.950 179.582 177.584 0.080 0.000 1.187 78 A CA 1.640 53.720 52.037 0.073 0.000 0.614 78 A CB -0.632 18.385 19.000 0.028 0.000 0.826 78 A HN 0.276 nan 8.150 nan 0.000 0.442 79 D N -1.457 119.004 120.400 0.102 0.000 2.144 79 D HA -0.162 4.478 4.640 0.000 0.000 0.199 79 D C 1.677 178.063 176.300 0.145 0.000 0.984 79 D CA 1.549 55.611 54.000 0.105 0.000 0.834 79 D CB -0.462 40.412 40.800 0.123 0.000 0.955 79 D HN 0.562 nan 8.370 nan 0.000 0.465 80 Y N 1.936 122.275 120.300 0.064 0.000 2.145 80 Y HA -0.223 4.327 4.550 0.000 0.000 0.286 80 Y C 2.234 178.153 175.900 0.032 0.000 1.145 80 Y CA 1.563 59.693 58.100 0.050 0.000 1.148 80 Y CB -0.263 38.231 38.460 0.057 0.000 0.981 80 Y HN -0.136 nan 8.280 nan 0.000 0.507 81 Q N -0.349 119.402 119.800 -0.080 0.000 2.124 81 Q HA -0.182 4.158 4.340 0.000 0.000 0.202 81 Q C 2.626 178.541 176.000 -0.142 0.000 0.977 81 Q CA 1.543 57.237 55.803 -0.181 0.000 0.850 81 Q CB -0.926 27.787 28.738 -0.042 0.000 0.901 81 Q HN 0.499 nan 8.270 nan 0.000 0.429 82 S N 0.470 116.133 115.700 -0.062 0.000 2.348 82 S HA -0.159 4.311 4.470 0.000 0.000 0.221 82 S C 1.982 176.545 174.600 -0.062 0.000 1.033 82 S CA 1.383 59.557 58.200 -0.043 0.000 1.010 82 S CB -0.187 63.008 63.200 -0.008 0.000 0.891 82 S HN 0.423 nan 8.310 nan 0.000 0.442 83 A N 1.171 123.956 122.820 -0.059 0.000 1.859 83 A HA -0.239 4.081 4.320 0.000 0.000 0.217 83 A C 2.150 179.672 177.584 -0.104 0.000 1.198 83 A CA 2.110 54.113 52.037 -0.056 0.000 0.629 83 A CB -1.223 17.773 19.000 -0.008 0.000 0.830 83 A HN 0.747 nan 8.150 nan 0.000 0.446 84 Q N -0.794 118.878 119.800 -0.213 0.000 2.152 84 Q HA -0.181 4.159 4.340 0.000 0.000 0.206 84 Q C 2.421 178.351 176.000 -0.116 0.000 0.985 84 Q CA 1.435 57.115 55.803 -0.204 0.000 0.863 84 Q CB -0.475 28.051 28.738 -0.354 0.000 0.904 84 Q HN 0.721 nan 8.270 nan 0.000 0.422 85 A N 1.588 124.345 122.820 -0.105 0.000 1.865 85 A HA -0.306 4.014 4.320 0.000 0.000 0.217 85 A C 1.851 179.410 177.584 -0.041 0.000 1.191 85 A CA 1.931 53.930 52.037 -0.063 0.000 0.623 85 A CB -0.957 18.012 19.000 -0.053 0.000 0.826 85 A HN 0.463 nan 8.150 nan 0.000 0.444 86 N N -0.267 118.409 118.700 -0.040 0.000 2.036 86 N HA -0.192 4.548 4.740 0.000 0.000 0.195 86 N C 1.610 177.114 175.510 -0.011 0.000 1.037 86 N CA 1.951 54.986 53.050 -0.025 0.000 0.855 86 N CB -0.403 38.069 38.487 -0.025 0.000 1.033 86 N HN 0.333 nan 8.380 nan 0.000 0.423 87 L N 0.721 121.935 121.223 -0.015 0.000 1.971 87 L HA -0.048 4.292 4.340 0.000 0.000 0.215 87 L C 2.227 179.129 176.870 0.054 0.000 1.072 87 L CA 2.373 57.224 54.840 0.018 0.000 0.758 87 L CB -1.532 40.524 42.059 -0.005 0.000 0.889 87 L HN 0.283 nan 8.230 nan 0.000 0.433 88 A N -1.172 121.659 122.820 0.018 0.000 1.940 88 A HA -0.327 3.993 4.320 0.000 0.000 0.221 88 A C 2.524 180.117 177.584 0.015 0.000 1.190 88 A CA 2.592 54.639 52.037 0.018 0.000 0.647 88 A CB -1.363 17.632 19.000 -0.008 0.000 0.821 88 A HN 0.682 nan 8.150 nan 0.000 0.457 89 S N -0.773 114.930 115.700 0.005 0.000 2.336 89 S HA -0.185 4.285 4.470 0.000 0.000 0.214 89 S C 2.333 176.930 174.600 -0.005 0.000 1.032 89 S CA 2.835 61.031 58.200 -0.007 0.000 1.001 89 S CB -1.114 62.077 63.200 -0.015 0.000 0.953 89 S HN 0.888 nan 8.310 nan 0.000 0.430 90 T N 0.234 114.798 114.554 0.017 0.000 2.685 90 T HA -0.287 4.063 4.350 0.000 0.000 0.268 90 T C 2.012 176.748 174.700 0.060 0.000 1.034 90 T CA 2.011 64.130 62.100 0.032 0.000 1.149 90 T CB -1.088 67.826 68.868 0.076 0.000 0.860 90 T HN 0.649 nan 8.240 nan 0.000 0.449 91 Q N 0.854 120.743 119.800 0.148 0.000 2.045 91 Q HA -0.253 4.087 4.340 0.000 0.000 0.206 91 Q C 2.551 178.473 176.000 -0.131 0.000 0.991 91 Q CA 2.043 57.850 55.803 0.007 0.000 0.851 91 Q CB -0.276 28.532 28.738 0.116 0.000 0.911 91 Q HN 0.616 nan 8.270 nan 0.000 0.418 92 E N 0.366 120.531 120.200 -0.060 0.000 2.049 92 E HA -0.302 4.048 4.350 0.000 0.000 0.198 92 E C 1.977 178.527 176.600 -0.083 0.000 1.007 92 E CA 2.030 58.393 56.400 -0.062 0.000 0.809 92 E CB -0.294 29.385 29.700 -0.036 0.000 0.749 92 E HN 0.447 nan 8.360 nan 0.000 0.450 93 Q N 0.633 120.368 119.800 -0.109 0.000 2.096 93 Q HA -0.203 4.137 4.340 0.000 0.000 0.208 93 Q C 1.914 177.770 176.000 -0.242 0.000 0.993 93 Q CA 2.822 58.502 55.803 -0.206 0.000 0.862 93 Q CB -0.694 27.901 28.738 -0.237 0.000 0.915 93 Q HN 0.305 nan 8.270 nan 0.000 0.416 94 A N 0.076 122.795 122.820 -0.168 0.000 1.832 94 A HA -0.253 4.067 4.320 0.000 0.000 0.214 94 A C 2.058 179.668 177.584 0.043 0.000 1.200 94 A CA 1.712 53.697 52.037 -0.086 0.000 0.610 94 A CB -0.903 17.979 19.000 -0.196 0.000 0.842 94 A HN 0.601 nan 8.150 nan 0.000 0.444 95 Q N -0.991 118.768 119.800 -0.068 0.000 2.197 95 Q HA -0.284 4.056 4.340 0.000 0.000 0.211 95 Q C 2.328 178.353 176.000 0.042 0.000 0.993 95 Q CA 2.107 57.894 55.803 -0.026 0.000 0.883 95 Q CB -0.246 28.447 28.738 -0.075 0.000 0.916 95 Q HN 0.674 nan 8.270 nan 0.000 0.418 96 R N -0.549 119.988 120.500 0.061 0.000 2.057 96 R HA -0.150 4.190 4.340 0.000 0.000 0.229 96 R C 1.870 178.311 176.300 0.235 0.000 1.136 96 R CA 1.187 57.355 56.100 0.115 0.000 0.952 96 R CB -0.157 30.209 30.300 0.110 0.000 0.848 96 R HN 0.228 nan 8.270 nan 0.000 0.430 97 Y N 1.353 121.700 120.300 0.078 0.000 2.315 97 Y HA -0.187 4.363 4.550 0.000 0.000 0.288 97 Y C 2.159 178.109 175.900 0.082 0.000 1.154 97 Y CA 1.130 59.312 58.100 0.137 0.000 1.229 97 Y CB -0.333 38.276 38.460 0.248 0.000 0.980 97 Y HN 0.108 nan 8.280 nan 0.000 0.540 98 K N -0.001 120.511 120.400 0.187 0.000 2.283 98 K HA -0.099 4.221 4.320 0.000 0.000 0.202 98 K C 1.516 177.986 176.600 -0.217 0.000 1.048 98 K CA 0.826 56.951 56.287 -0.270 0.000 0.948 98 K CB -0.156 32.285 32.500 -0.098 0.000 0.742 98 K HN 0.323 nan 8.250 nan 0.000 0.458 99 L N 0.369 121.550 121.223 -0.071 0.000 2.529 99 L HA 0.033 4.373 4.340 0.000 0.000 0.223 99 L C 1.838 178.667 176.870 -0.067 0.000 1.113 99 L CA 0.040 54.840 54.840 -0.067 0.000 0.861 99 L CB 0.005 42.047 42.059 -0.027 0.000 1.012 99 L HN 0.141 nan 8.230 nan 0.000 0.461 100 L N -0.250 120.936 121.223 -0.062 0.000 2.162 100 L HA -0.074 4.266 4.340 0.000 0.000 0.205 100 L C 2.604 179.404 176.870 -0.115 0.000 1.086 100 L CA 0.755 55.543 54.840 -0.087 0.000 0.778 100 L CB -0.419 41.565 42.059 -0.125 0.000 0.928 100 L HN 0.189 nan 8.230 nan 0.000 0.446 101 V N -2.150 117.677 119.914 -0.144 0.000 2.427 101 V HA -0.130 3.990 4.120 0.000 0.000 0.248 101 V C 2.692 178.715 176.094 -0.119 0.000 1.051 101 V CA 1.365 63.585 62.300 -0.133 0.000 1.048 101 V CB -1.430 30.291 31.823 -0.170 0.000 0.666 101 V HN 0.309 nan 8.190 nan 0.000 0.456 102 A N 0.233 122.971 122.820 -0.136 0.000 2.084 102 A HA -0.216 4.104 4.320 0.000 0.000 0.221 102 A C 1.606 179.146 177.584 -0.072 0.000 1.161 102 A CA 2.115 54.090 52.037 -0.104 0.000 0.653 102 A CB -0.549 18.390 19.000 -0.101 0.000 0.802 102 A HN 0.653 nan 8.150 nan 0.000 0.457 103 D N -1.014 119.345 120.400 -0.069 0.000 2.623 103 D HA 0.168 4.808 4.640 0.000 0.000 0.252 103 D C 0.065 176.334 176.300 -0.052 0.000 1.294 103 D CA 0.021 53.989 54.000 -0.052 0.000 0.824 103 D CB 0.402 41.175 40.800 -0.045 0.000 1.070 103 D HN 0.319 nan 8.370 nan 0.000 0.487 104 Q N -0.817 118.949 119.800 -0.058 0.000 2.264 104 Q HA -0.294 4.046 4.340 0.000 0.000 0.207 104 Q C 1.391 177.355 176.000 -0.061 0.000 0.702 104 Q CA 1.153 56.925 55.803 -0.052 0.000 1.411 104 Q CB -2.130 26.585 28.738 -0.038 0.000 1.717 104 Q HN 0.453 nan 8.270 nan 0.000 0.683 105 A N 0.110 122.888 122.820 -0.070 0.000 2.186 105 A HA 0.170 4.490 4.320 0.000 0.000 0.219 105 A C 1.075 178.592 177.584 -0.113 0.000 1.159 105 A CA 1.447 53.438 52.037 -0.078 0.000 0.680 105 A CB 0.326 19.282 19.000 -0.074 0.000 0.787 105 A HN 0.341 nan 8.150 nan 0.000 0.467 106 V N -0.395 119.440 119.914 -0.132 0.000 3.000 106 V HA 0.459 4.579 4.120 0.000 0.000 0.300 106 V C -0.033 175.996 176.094 -0.107 0.000 1.251 106 V CA -0.297 61.898 62.300 -0.175 0.000 0.972 106 V CB 2.151 33.752 31.823 -0.369 0.000 1.065 106 V HN 0.584 nan 8.190 nan 0.000 0.431 107 S N 4.867 120.522 115.700 -0.075 0.000 2.573 107 S HA 0.218 4.688 4.470 0.000 0.000 0.277 107 S C 0.911 175.522 174.600 0.020 0.000 1.346 107 S CA 0.168 58.354 58.200 -0.023 0.000 1.034 107 S CB 0.791 63.985 63.200 -0.009 0.000 0.879 107 S HN 0.836 nan 8.310 nan 0.000 0.528 108 K N 0.532 120.957 120.400 0.041 0.000 2.152 108 K HA -0.187 4.133 4.320 0.000 0.000 0.206 108 K C 2.301 178.972 176.600 0.117 0.000 1.048 108 K CA 1.502 57.848 56.287 0.098 0.000 0.933 108 K CB -0.243 32.301 32.500 0.074 0.000 0.721 108 K HN 0.686 nan 8.250 nan 0.000 0.447 109 Q N 1.597 121.438 119.800 0.069 0.000 2.030 109 Q HA -0.201 4.139 4.340 0.000 0.000 0.204 109 Q C 1.845 177.890 176.000 0.075 0.000 0.986 109 Q CA 1.798 57.636 55.803 0.059 0.000 0.843 109 Q CB -0.122 28.639 28.738 0.039 0.000 0.904 109 Q HN 0.313 nan 8.270 nan 0.000 0.420 110 Q N -1.324 118.525 119.800 0.081 0.000 2.030 110 Q HA -0.215 4.125 4.340 0.000 0.000 0.204 110 Q C 1.945 178.090 176.000 0.241 0.000 0.986 110 Q CA 1.730 57.612 55.803 0.133 0.000 0.843 110 Q CB -0.459 28.297 28.738 0.030 0.000 0.904 110 Q HN 0.526 nan 8.270 nan 0.000 0.420 111 Y N 0.966 121.339 120.300 0.122 0.000 2.207 111 Y HA -0.260 4.290 4.550 0.000 0.000 0.287 111 Y C 2.053 178.041 175.900 0.146 0.000 1.156 111 Y CA 1.154 59.369 58.100 0.192 0.000 1.182 111 Y CB -0.495 38.016 38.460 0.085 0.000 0.979 111 Y HN 0.101 nan 8.280 nan 0.000 0.521 112 A N 0.397 123.172 122.820 -0.075 0.000 1.845 112 A HA -0.205 4.115 4.320 0.000 0.000 0.215 112 A C 2.077 179.583 177.584 -0.130 0.000 1.195 112 A CA 1.954 53.906 52.037 -0.141 0.000 0.616 112 A CB -1.042 17.956 19.000 -0.005 0.000 0.832 112 A HN 0.537 nan 8.150 nan 0.000 0.443 113 D N 0.235 120.615 120.400 -0.033 0.000 2.158 113 D HA -0.159 4.481 4.640 0.000 0.000 0.197 113 D C 2.191 178.464 176.300 -0.044 0.000 0.995 113 D CA 1.581 55.572 54.000 -0.015 0.000 0.846 113 D CB -0.437 40.382 40.800 0.031 0.000 0.941 113 D HN 0.454 nan 8.370 nan 0.000 0.456 114 A N 1.650 124.436 122.820 -0.055 0.000 1.828 114 A HA -0.227 4.093 4.320 0.000 0.000 0.215 114 A C 2.031 179.536 177.584 -0.132 0.000 1.203 114 A CA 1.609 53.580 52.037 -0.111 0.000 0.614 114 A CB -0.937 18.009 19.000 -0.090 0.000 0.844 114 A HN 0.186 nan 8.150 nan 0.000 0.445 115 N N 0.478 119.002 118.700 -0.294 0.000 2.334 115 N HA -0.174 4.566 4.740 0.000 0.000 0.187 115 N C 1.777 177.275 175.510 -0.019 0.000 1.016 115 N CA 1.456 54.401 53.050 -0.175 0.000 0.879 115 N CB -0.252 37.987 38.487 -0.414 0.000 0.965 115 N HN 0.431 nan 8.380 nan 0.000 0.438 116 A N 0.869 123.647 122.820 -0.069 0.000 1.845 116 A HA 0.027 4.347 4.320 0.000 0.000 0.215 116 A C 2.449 180.022 177.584 -0.018 0.000 1.195 116 A CA 1.907 53.923 52.037 -0.035 0.000 0.616 116 A CB -1.095 17.882 19.000 -0.038 0.000 0.832 116 A HN 0.394 nan 8.150 nan 0.000 0.443 117 A N -1.484 121.329 122.820 -0.013 0.000 1.933 117 A HA -0.128 4.192 4.320 0.000 0.000 0.218 117 A C 2.136 179.725 177.584 0.008 0.000 1.175 117 A CA 1.807 53.839 52.037 -0.010 0.000 0.628 117 A CB -0.884 18.108 19.000 -0.013 0.000 0.814 117 A HN 0.823 nan 8.150 nan 0.000 0.444 118 Y N 0.714 120.971 120.300 -0.071 0.000 2.128 118 Y HA -0.214 4.336 4.550 0.000 0.000 0.284 118 Y C 1.867 177.745 175.900 -0.036 0.000 1.154 118 Y CA 1.922 59.989 58.100 -0.055 0.000 1.149 118 Y CB -0.457 37.968 38.460 -0.058 0.000 0.976 118 Y HN 0.225 nan 8.280 nan 0.000 0.505 119 L N -0.039 121.024 121.223 -0.266 0.000 2.056 119 L HA -0.253 4.087 4.340 0.000 0.000 0.207 119 L C 2.598 179.330 176.870 -0.230 0.000 1.078 119 L CA 1.657 56.302 54.840 -0.326 0.000 0.749 119 L CB -0.727 41.260 42.059 -0.121 0.000 0.901 119 L HN 0.283 nan 8.230 nan 0.000 0.433 120 Q N -0.403 119.317 119.800 -0.134 0.000 2.096 120 Q HA -0.192 4.148 4.340 0.000 0.000 0.204 120 Q C 2.409 178.347 176.000 -0.103 0.000 0.982 120 Q CA 1.919 57.668 55.803 -0.091 0.000 0.850 120 Q CB -0.210 28.496 28.738 -0.054 0.000 0.901 120 Q HN 0.460 nan 8.270 nan 0.000 0.422 121 S N 1.138 116.763 115.700 -0.125 0.000 2.354 121 S HA -0.202 4.268 4.470 0.000 0.000 0.219 121 S C 1.815 176.333 174.600 -0.135 0.000 1.035 121 S CA 1.372 59.509 58.200 -0.106 0.000 1.037 121 S CB -0.330 62.819 63.200 -0.083 0.000 0.956 121 S HN 0.289 nan 8.310 nan 0.000 0.428 122 K N 1.277 121.521 120.400 -0.259 0.000 2.144 122 K HA -0.224 4.096 4.320 0.000 0.000 0.209 122 K C 2.099 178.622 176.600 -0.128 0.000 1.047 122 K CA 1.356 57.501 56.287 -0.237 0.000 0.927 122 K CB -0.369 31.870 32.500 -0.436 0.000 0.716 122 K HN 0.336 nan 8.250 nan 0.000 0.454 123 A N 0.789 123.535 122.820 -0.123 0.000 1.841 123 A HA -0.099 4.221 4.320 0.000 0.000 0.214 123 A C 2.361 179.929 177.584 -0.027 0.000 1.195 123 A CA 1.922 53.920 52.037 -0.065 0.000 0.611 123 A CB -1.129 17.834 19.000 -0.062 0.000 0.835 123 A HN 0.468 nan 8.150 nan 0.000 0.443 124 A N -0.543 122.262 122.820 -0.024 0.000 1.903 124 A HA -0.114 4.206 4.320 0.000 0.000 0.219 124 A C 2.263 179.873 177.584 0.043 0.000 1.191 124 A CA 2.181 54.223 52.037 0.008 0.000 0.638 124 A CB -1.215 17.785 19.000 0.000 0.000 0.823 124 A HN 0.473 nan 8.150 nan 0.000 0.451 125 V N 0.059 119.993 119.914 0.034 0.000 2.255 125 V HA -0.290 3.830 4.120 0.000 0.000 0.247 125 V C 2.656 178.839 176.094 0.147 0.000 1.051 125 V CA 2.585 64.941 62.300 0.095 0.000 1.018 125 V CB -0.806 31.045 31.823 0.046 0.000 0.641 125 V HN 0.750 nan 8.190 nan 0.000 0.445 126 E N 0.303 120.547 120.200 0.074 0.000 2.085 126 E HA -0.283 4.067 4.350 0.000 0.000 0.194 126 E C 2.123 178.750 176.600 0.046 0.000 0.994 126 E CA 1.903 58.335 56.400 0.054 0.000 0.801 126 E CB -0.383 29.327 29.700 0.018 0.000 0.743 126 E HN 0.609 nan 8.360 nan 0.000 0.453 127 Q N -0.217 119.612 119.800 0.049 0.000 2.119 127 Q HA 0.047 4.387 4.340 0.000 0.000 0.201 127 Q C 1.927 177.966 176.000 0.066 0.000 0.972 127 Q CA 1.862 57.694 55.803 0.049 0.000 0.847 127 Q CB -0.574 28.191 28.738 0.045 0.000 0.903 127 Q HN 0.313 nan 8.270 nan 0.000 0.433 128 A N 0.661 123.549 122.820 0.113 0.000 1.877 128 A HA -0.206 4.114 4.320 0.000 0.000 0.216 128 A C 2.165 179.773 177.584 0.039 0.000 1.186 128 A CA 1.614 53.751 52.037 0.167 0.000 0.620 128 A CB -0.717 18.475 19.000 0.321 0.000 0.822 128 A HN 0.429 nan 8.150 nan 0.000 0.443 129 R N -0.166 120.322 120.500 -0.020 0.000 2.096 129 R HA -0.167 4.173 4.340 0.000 0.000 0.240 129 R C 1.994 178.148 176.300 -0.244 0.000 1.139 129 R CA 2.107 58.004 56.100 -0.338 0.000 0.952 129 R CB -0.490 29.711 30.300 -0.165 0.000 0.854 129 R HN 0.582 nan 8.270 nan 0.000 0.436 130 I N 1.145 121.644 120.570 -0.119 0.000 2.179 130 I HA -0.308 3.862 4.170 0.000 0.000 0.242 130 I C 1.937 178.026 176.117 -0.047 0.000 1.088 130 I CA 1.209 62.443 61.300 -0.109 0.000 1.357 130 I CB -0.525 37.480 38.000 0.008 0.000 1.051 130 I HN 0.266 nan 8.210 nan 0.000 0.409 131 N N 0.832 119.521 118.700 -0.017 0.000 2.120 131 N HA -0.164 4.576 4.740 0.000 0.000 0.188 131 N C 1.843 177.176 175.510 -0.294 0.000 1.024 131 N CA 1.129 54.111 53.050 -0.113 0.000 0.852 131 N CB -0.443 37.947 38.487 -0.161 0.000 1.003 131 N HN 0.198 nan 8.380 nan 0.000 0.424 132 L N 2.044 123.136 121.223 -0.218 0.000 2.017 132 L HA -0.082 4.258 4.340 0.000 0.000 0.208 132 L C 2.350 179.112 176.870 -0.181 0.000 1.073 132 L CA 1.589 56.319 54.840 -0.183 0.000 0.745 132 L CB -0.811 41.127 42.059 -0.202 0.000 0.894 132 L HN 0.066 nan 8.230 nan 0.000 0.432 133 R N -1.799 118.562 120.500 -0.231 0.000 2.117 133 R HA -0.243 4.097 4.340 0.000 0.000 0.243 133 R C 2.110 178.283 176.300 -0.211 0.000 1.143 133 R CA 1.884 57.834 56.100 -0.251 0.000 0.968 133 R CB -0.426 29.658 30.300 -0.360 0.000 0.863 133 R HN 0.426 nan 8.270 nan 0.000 0.444 134 Y N 0.221 120.418 120.300 -0.172 0.000 2.616 134 Y HA -0.092 4.458 4.550 0.000 0.000 0.296 134 Y C 2.379 178.197 175.900 -0.137 0.000 1.154 134 Y CA 1.434 59.444 58.100 -0.150 0.000 1.325 134 Y CB -0.184 38.170 38.460 -0.176 0.000 1.007 134 Y HN 0.256 nan 8.280 nan 0.000 0.542 135 T N -2.564 111.981 114.554 -0.015 0.000 3.035 135 T HA -0.071 4.279 4.350 0.000 0.000 0.268 135 T C 0.712 175.447 174.700 0.059 0.000 1.109 135 T CA 0.477 62.586 62.100 0.014 0.000 1.119 135 T CB -0.174 68.720 68.868 0.043 0.000 0.900 135 T HN 0.088 nan 8.240 nan 0.000 0.503 136 K N 2.035 122.460 120.400 0.043 0.000 2.300 136 K HA 0.451 4.771 4.320 0.000 0.000 0.264 136 K C -1.051 175.597 176.600 0.080 0.000 1.083 136 K CA -0.490 55.833 56.287 0.060 0.000 0.958 136 K CB 1.648 34.163 32.500 0.026 0.000 1.318 136 K HN 0.061 nan 8.250 nan 0.000 0.448 137 V N 6.094 126.086 119.914 0.129 0.000 2.390 137 V HA 0.043 4.163 4.120 0.000 0.000 0.260 137 V C 0.461 176.632 176.094 0.128 0.000 1.043 137 V CA 0.037 62.426 62.300 0.149 0.000 1.047 137 V CB -0.544 31.413 31.823 0.224 0.000 1.066 137 V HN 0.561 nan 8.190 nan 0.000 0.481 138 L N 3.315 124.583 121.223 0.074 0.000 2.416 138 L HA 0.496 4.836 4.340 0.000 0.000 0.262 138 L C 0.734 177.615 176.870 0.018 0.000 1.093 138 L CA -0.262 54.599 54.840 0.035 0.000 0.801 138 L CB 1.288 43.355 42.059 0.014 0.000 1.191 138 L HN 0.532 nan 8.230 nan 0.000 0.459 139 S N 1.275 116.964 115.700 -0.017 0.000 2.523 139 S HA 0.244 4.714 4.470 0.000 0.000 0.275 139 S C -1.296 173.292 174.600 -0.019 0.000 1.281 139 S CA -1.373 56.803 58.200 -0.040 0.000 1.050 139 S CB 0.972 64.127 63.200 -0.076 0.000 0.937 139 S HN 0.453 nan 8.310 nan 0.000 0.492 140 P HA 0.043 nan 4.420 nan 0.000 0.217 140 P C 0.631 177.927 177.300 -0.005 0.000 1.151 140 P CA 0.941 64.039 63.100 -0.005 0.000 0.828 140 P CB -0.151 31.548 31.700 -0.002 0.000 0.788 141 I N -4.847 115.717 120.570 -0.010 0.000 3.580 141 I HA 0.587 4.757 4.170 0.000 0.000 0.296 141 I C -0.803 175.309 176.117 -0.008 0.000 1.146 141 I CA -1.349 59.951 61.300 -0.000 0.000 1.051 141 I CB 1.767 39.774 38.000 0.013 0.000 1.364 141 I HN -0.409 nan 8.210 nan 0.000 0.482 142 S N -0.205 115.498 115.700 0.006 0.000 2.482 142 S HA 0.913 5.383 4.470 0.000 0.000 0.303 142 S C -0.171 174.432 174.600 0.006 0.000 1.091 142 S CA 0.012 58.211 58.200 -0.000 0.000 1.057 142 S CB 1.402 64.606 63.200 0.006 0.000 1.031 142 S HN 1.245 nan 8.310 nan 0.000 0.485 143 G N 1.714 110.510 108.800 -0.007 0.000 2.345 143 G HA2 0.217 4.177 3.960 0.000 0.000 0.285 143 G HA3 0.217 4.177 3.960 0.000 0.000 0.285 143 G C -1.571 173.323 174.900 -0.010 0.000 1.297 143 G CA -1.114 43.986 45.100 0.000 0.000 0.875 143 G HN 0.666 nan 8.290 nan 0.000 0.506 144 R N 0.424 120.924 120.500 -0.000 0.000 2.248 144 R HA 0.490 4.830 4.340 0.000 0.000 0.337 144 R C 0.041 176.338 176.300 -0.004 0.000 1.085 144 R CA -0.447 55.656 56.100 0.004 0.000 0.934 144 R CB 0.059 30.367 30.300 0.013 0.000 1.034 144 R HN 0.553 nan 8.270 nan 0.000 0.465 145 I N 3.448 124.006 120.570 -0.020 0.000 2.764 145 I HA 0.344 4.514 4.170 0.000 0.000 0.294 145 I C 0.548 176.694 176.117 0.048 0.000 1.045 145 I CA 0.147 61.418 61.300 -0.048 0.000 1.340 145 I CB 1.300 39.164 38.000 -0.227 0.000 1.436 145 I HN 0.792 nan 8.210 nan 0.000 0.567 146 G N 4.256 113.101 108.800 0.074 0.000 3.039 146 G HA2 0.437 4.397 3.960 0.000 0.000 0.159 146 G HA3 0.437 4.397 3.960 0.000 0.000 0.159 146 G C -0.855 174.166 174.900 0.203 0.000 1.284 146 G CA -0.905 44.265 45.100 0.116 0.000 0.996 146 G HN 0.586 nan 8.290 nan 0.000 0.592 147 R N 0.203 120.793 120.500 0.150 0.000 2.442 147 R HA 0.357 4.697 4.340 0.000 0.000 0.291 147 R C 0.344 176.773 176.300 0.215 0.000 1.069 147 R CA 0.057 56.247 56.100 0.150 0.000 1.022 147 R CB 1.091 31.445 30.300 0.089 0.000 0.976 147 R HN 0.335 nan 8.270 nan 0.000 0.443 148 S N 2.789 118.640 115.700 0.251 0.000 3.065 148 S HA 0.130 4.600 4.470 0.000 0.000 0.311 148 S C 1.055 175.784 174.600 0.215 0.000 1.204 148 S CA -0.515 57.899 58.200 0.357 0.000 1.040 148 S CB -0.107 63.285 63.200 0.319 0.000 1.436 148 S HN 0.733 nan 8.310 nan 0.000 0.532 149 A N 4.219 127.141 122.820 0.170 0.000 2.114 149 A HA 0.292 4.612 4.320 0.000 0.000 0.201 149 A C 0.355 177.985 177.584 0.077 0.000 1.386 149 A CA 0.194 52.290 52.037 0.098 0.000 1.090 149 A CB -0.542 18.501 19.000 0.072 0.000 0.736 149 A HN 0.762 nan 8.150 nan 0.000 0.535 150 V N -1.150 118.827 119.914 0.105 0.000 2.752 150 V HA 0.313 4.433 4.120 0.000 0.000 0.302 150 V C -0.097 176.057 176.094 0.100 0.000 1.133 150 V CA -0.405 61.935 62.300 0.066 0.000 0.919 150 V CB 2.118 33.935 31.823 -0.008 0.000 1.026 150 V HN 0.354 nan 8.190 nan 0.000 0.429 151 T N 3.362 117.952 114.554 0.060 0.000 2.909 151 T HA 0.407 4.757 4.350 0.000 0.000 0.286 151 T C 0.013 174.747 174.700 0.057 0.000 1.002 151 T CA -0.447 61.685 62.100 0.054 0.000 1.074 151 T CB 0.762 69.647 68.868 0.028 0.000 0.984 151 T HN 0.749 nan 8.240 nan 0.000 0.495 152 E N 1.881 122.115 120.200 0.057 0.000 2.529 152 E HA 0.282 4.632 4.350 0.000 0.000 0.259 152 E C 1.243 177.865 176.600 0.037 0.000 0.966 152 E CA 0.865 57.300 56.400 0.057 0.000 0.937 152 E CB 0.212 29.934 29.700 0.038 0.000 0.923 152 E HN 1.011 nan 8.360 nan 0.000 0.468 153 G N 2.042 110.865 108.800 0.038 0.000 2.258 153 G HA2 -0.305 3.655 3.960 0.000 0.000 0.233 153 G HA3 -0.305 3.655 3.960 0.000 0.000 0.233 153 G C 0.419 175.330 174.900 0.019 0.000 1.006 153 G CA -0.144 44.971 45.100 0.025 0.000 0.620 153 G HN 0.847 nan 8.290 nan 0.000 0.511 154 A N 0.703 123.534 122.820 0.019 0.000 2.462 154 A HA 0.653 4.973 4.320 0.000 0.000 0.243 154 A C 0.517 178.103 177.584 0.002 0.000 1.076 154 A CA 0.442 52.484 52.037 0.009 0.000 0.773 154 A CB 0.547 19.551 19.000 0.007 0.000 1.010 154 A HN 1.597 nan 8.150 nan 0.000 0.493 155 L N 3.927 125.149 121.223 -0.002 0.000 2.349 155 L HA 0.611 4.951 4.340 0.000 0.000 0.275 155 L C -0.278 176.583 176.870 -0.015 0.000 1.115 155 L CA -0.540 54.298 54.840 -0.004 0.000 0.820 155 L CB 1.032 43.089 42.059 -0.002 0.000 1.135 155 L HN 0.656 nan 8.230 nan 0.000 0.445 156 V N 0.981 120.884 119.914 -0.019 0.000 2.823 156 V HA 0.832 4.952 4.120 0.000 0.000 0.312 156 V C -0.336 175.745 176.094 -0.021 0.000 1.072 156 V CA -0.171 62.107 62.300 -0.037 0.000 0.937 156 V CB 1.636 33.413 31.823 -0.076 0.000 1.013 156 V HN 0.859 nan 8.190 nan 0.000 0.430 157 T N -0.102 114.434 114.554 -0.030 0.000 2.893 157 T HA 0.500 4.850 4.350 0.000 0.000 0.293 157 T C -0.430 174.244 174.700 -0.043 0.000 1.027 157 T CA -0.569 61.518 62.100 -0.023 0.000 0.988 157 T CB 1.380 70.239 68.868 -0.015 0.000 1.043 157 T HN 1.048 nan 8.240 nan 0.000 0.461 158 N N 0.899 119.568 118.700 -0.051 0.000 2.412 158 N HA 0.375 5.115 4.740 0.000 0.000 0.254 158 N C 1.550 177.019 175.510 -0.067 0.000 1.232 158 N CA 1.934 54.934 53.050 -0.084 0.000 0.880 158 N CB -0.173 38.246 38.487 -0.113 0.000 1.076 158 N HN 1.273 nan 8.380 nan 0.000 0.458 159 G N 1.817 110.574 108.800 -0.072 0.000 2.279 159 G HA2 -0.311 3.649 3.960 0.000 0.000 0.223 159 G HA3 -0.311 3.649 3.960 0.000 0.000 0.223 159 G C 0.045 174.919 174.900 -0.044 0.000 1.015 159 G CA 0.252 45.319 45.100 -0.054 0.000 0.621 159 G HN 0.893 nan 8.290 nan 0.000 0.506 160 Q N 0.959 120.733 119.800 -0.044 0.000 3.130 160 Q HA 0.228 4.568 4.340 0.000 0.000 0.382 160 Q C 1.807 177.787 176.000 -0.033 0.000 1.060 160 Q CA 1.090 56.870 55.803 -0.038 0.000 1.211 160 Q CB 0.360 29.071 28.738 -0.045 0.000 1.041 160 Q HN 1.142 nan 8.270 nan 0.000 0.440 161 A N 4.907 127.712 122.820 -0.025 0.000 1.877 161 A HA -0.161 4.159 4.320 0.000 0.000 0.216 161 A C 0.655 178.228 177.584 -0.018 0.000 1.186 161 A CA 1.450 53.475 52.037 -0.020 0.000 0.620 161 A CB -0.277 18.714 19.000 -0.015 0.000 0.822 161 A HN 0.901 nan 8.150 nan 0.000 0.443 162 N N -0.412 118.278 118.700 -0.017 0.000 2.525 162 N HA 0.456 5.196 4.740 0.000 0.000 0.271 162 N C -0.347 175.151 175.510 -0.018 0.000 1.194 162 N CA -0.041 53.002 53.050 -0.013 0.000 0.964 162 N CB 0.791 39.273 38.487 -0.008 0.000 1.126 162 N HN 0.432 nan 8.380 nan 0.000 0.452 163 A N 2.103 124.917 122.820 -0.010 0.000 2.304 163 A HA 0.243 4.563 4.320 0.000 0.000 0.301 163 A C 1.006 178.589 177.584 -0.002 0.000 1.132 163 A CA -0.408 51.623 52.037 -0.010 0.000 0.819 163 A CB 0.566 19.566 19.000 0.001 0.000 1.094 163 A HN 0.799 nan 8.150 nan 0.000 0.492 164 M N 1.054 120.642 119.600 -0.019 0.000 2.175 164 M HA 0.101 4.581 4.480 0.000 0.000 0.264 164 M C 0.806 177.183 176.300 0.128 0.000 1.063 164 M CA 2.084 57.379 55.300 -0.009 0.000 1.119 164 M CB -0.094 32.385 32.600 -0.202 0.000 1.377 164 M HN 0.881 nan 8.290 nan 0.000 0.415 165 A N -1.289 121.601 122.820 0.117 0.000 2.586 165 A HA 0.624 4.944 4.320 0.000 0.000 0.291 165 A C -0.859 176.751 177.584 0.044 0.000 1.062 165 A CA -0.905 51.204 52.037 0.121 0.000 0.666 165 A CB 0.834 19.949 19.000 0.191 0.000 1.281 165 A HN 0.070 nan 8.150 nan 0.000 0.421 166 T N 0.336 114.906 114.554 0.027 0.000 2.912 166 T HA 0.686 5.036 4.350 0.000 0.000 0.288 166 T C -0.901 173.785 174.700 -0.022 0.000 1.030 166 T CA -0.510 61.592 62.100 0.004 0.000 1.020 166 T CB 1.642 70.520 68.868 0.016 0.000 1.056 166 T HN 0.978 nan 8.240 nan 0.000 0.480 167 V N 2.433 122.332 119.914 -0.025 0.000 2.525 167 V HA 0.421 4.541 4.120 0.000 0.000 0.299 167 V C -0.574 175.518 176.094 -0.003 0.000 1.034 167 V CA -0.837 61.443 62.300 -0.033 0.000 0.863 167 V CB 1.707 33.494 31.823 -0.060 0.000 0.999 167 V HN 0.819 nan 8.190 nan 0.000 0.423 168 Q N 2.514 122.320 119.800 0.009 0.000 2.301 168 Q HA 0.629 4.969 4.340 0.000 0.000 0.267 168 Q C -0.797 175.227 176.000 0.040 0.000 1.035 168 Q CA -0.650 55.172 55.803 0.031 0.000 0.856 168 Q CB 2.796 31.555 28.738 0.034 0.000 1.337 168 Q HN 0.738 nan 8.270 nan 0.000 0.450 169 Q N 2.119 121.963 119.800 0.074 0.000 2.341 169 Q HA 0.303 4.643 4.340 0.000 0.000 0.268 169 Q C -0.574 175.480 176.000 0.090 0.000 1.013 169 Q CA -0.104 55.750 55.803 0.084 0.000 0.798 169 Q CB 0.817 29.641 28.738 0.144 0.000 1.253 169 Q HN 0.770 nan 8.270 nan 0.000 0.457 170 L N 2.357 123.599 121.223 0.032 0.000 2.513 170 L HA 0.318 4.658 4.340 0.000 0.000 0.222 170 L C 0.153 176.989 176.870 -0.057 0.000 1.096 170 L CA 0.207 55.051 54.840 0.007 0.000 0.857 170 L CB 0.454 42.513 42.059 -0.000 0.000 1.026 170 L HN 0.600 nan 8.230 nan 0.000 0.469 171 D N 0.347 120.689 120.400 -0.097 0.000 2.471 171 D HA 0.330 4.970 4.640 0.000 0.000 0.245 171 D C -2.354 173.743 176.300 -0.340 0.000 1.116 171 D CA -1.712 52.181 54.000 -0.179 0.000 0.853 171 D CB 1.906 42.643 40.800 -0.105 0.000 1.123 171 D HN -0.172 nan 8.370 nan 0.000 0.540 172 P HA 0.348 nan 4.420 nan 0.000 0.286 172 P C -0.827 176.197 177.300 -0.459 0.000 1.293 172 P CA -0.583 62.167 63.100 -0.582 0.000 0.770 172 P CB 0.669 31.871 31.700 -0.830 0.000 1.206 173 I N -1.297 119.100 120.570 -0.289 0.000 2.686 173 I HA 0.382 4.552 4.170 0.000 0.000 0.295 173 I C -1.256 174.820 176.117 -0.068 0.000 1.114 173 I CA -1.011 60.224 61.300 -0.109 0.000 1.038 173 I CB 1.217 39.188 38.000 -0.048 0.000 1.238 173 I HN 0.139 nan 8.210 nan 0.000 0.420 174 Y N 5.164 125.556 120.300 0.152 0.000 2.316 174 Y HA 0.535 5.085 4.550 0.000 0.000 0.324 174 Y C -0.055 175.894 175.900 0.082 0.000 1.267 174 Y CA -0.321 57.852 58.100 0.122 0.000 1.311 174 Y CB 1.554 40.078 38.460 0.107 0.000 1.267 174 Y HN 0.221 nan 8.280 nan 0.000 0.516 175 V N 2.510 122.592 119.914 0.280 0.000 2.445 175 V HA 0.183 4.303 4.120 0.000 0.000 0.283 175 V C -1.321 174.851 176.094 0.129 0.000 1.014 175 V CA -1.158 61.248 62.300 0.176 0.000 0.852 175 V CB 1.147 33.093 31.823 0.206 0.000 1.021 175 V HN 0.655 nan 8.190 nan 0.000 0.435 176 D N 3.471 123.922 120.400 0.085 0.000 2.339 176 D HA 0.416 5.056 4.640 0.000 0.000 0.256 176 D C -0.202 176.113 176.300 0.024 0.000 1.214 176 D CA 0.321 54.341 54.000 0.033 0.000 0.877 176 D CB 1.564 42.368 40.800 0.006 0.000 1.111 176 D HN 0.297 nan 8.370 nan 0.000 0.478 177 V N 2.696 122.620 119.914 0.017 0.000 2.581 177 V HA 0.497 4.617 4.120 0.000 0.000 0.303 177 V C 0.299 176.399 176.094 0.009 0.000 1.041 177 V CA -0.619 61.687 62.300 0.010 0.000 0.907 177 V CB 2.180 34.015 31.823 0.020 0.000 0.994 177 V HN 0.498 nan 8.190 nan 0.000 0.442 178 T N 4.594 119.150 114.554 0.004 0.000 2.809 178 T HA 0.568 4.918 4.350 0.000 0.000 0.284 178 T C -0.709 174.000 174.700 0.015 0.000 0.992 178 T CA -0.531 61.573 62.100 0.007 0.000 0.957 178 T CB 1.300 70.168 68.868 -0.001 0.000 0.942 178 T HN 0.552 nan 8.240 nan 0.000 0.439 179 Q N 2.156 121.971 119.800 0.025 0.000 2.484 179 Q HA 0.484 4.824 4.340 0.000 0.000 0.285 179 Q C -2.782 173.233 176.000 0.024 0.000 1.097 179 Q CA -2.621 53.200 55.803 0.031 0.000 0.802 179 Q CB 1.965 30.733 28.738 0.050 0.000 1.444 179 Q HN 0.291 nan 8.270 nan 0.000 0.429 180 P HA 0.082 nan 4.420 nan 0.000 0.276 180 P C 0.654 177.963 177.300 0.016 0.000 1.235 180 P CA 0.242 63.351 63.100 0.015 0.000 0.772 180 P CB 0.848 32.556 31.700 0.013 0.000 0.871 181 S N 2.776 118.483 115.700 0.012 0.000 2.414 181 S HA -0.260 4.210 4.470 0.000 0.000 0.241 181 S C 1.858 176.462 174.600 0.007 0.000 1.079 181 S CA 2.672 60.878 58.200 0.010 0.000 1.087 181 S CB -1.075 62.128 63.200 0.005 0.000 0.927 181 S HN 0.718 nan 8.310 nan 0.000 0.456 182 T N 0.023 114.580 114.554 0.004 0.000 2.643 182 T HA 0.005 4.356 4.350 0.000 0.000 0.264 182 T C 1.992 176.692 174.700 -0.001 0.000 1.045 182 T CA 1.728 63.828 62.100 -0.000 0.000 1.155 182 T CB -1.268 67.600 68.868 0.000 0.000 0.863 182 T HN 0.518 nan 8.240 nan 0.000 0.420 183 A N 1.714 124.539 122.820 0.008 0.000 1.958 183 A HA -0.016 4.304 4.320 0.000 0.000 0.221 183 A C 2.394 179.986 177.584 0.014 0.000 1.178 183 A CA 1.966 54.012 52.037 0.014 0.000 0.642 183 A CB -1.064 17.952 19.000 0.027 0.000 0.816 183 A HN 0.558 nan 8.150 nan 0.000 0.453 184 L N -1.074 120.163 121.223 0.023 0.000 2.046 184 L HA -0.091 4.249 4.340 0.000 0.000 0.208 184 L C 2.187 179.036 176.870 -0.036 0.000 1.077 184 L CA 1.965 56.824 54.840 0.031 0.000 0.747 184 L CB -0.511 41.580 42.059 0.054 0.000 0.896 184 L HN 0.320 nan 8.230 nan 0.000 0.432 185 L N 0.002 121.204 121.223 -0.035 0.000 2.046 185 L HA -0.182 4.158 4.340 0.000 0.000 0.208 185 L C 2.757 179.575 176.870 -0.087 0.000 1.077 185 L CA 2.096 56.899 54.840 -0.061 0.000 0.747 185 L CB -0.865 41.172 42.059 -0.037 0.000 0.896 185 L HN 0.432 nan 8.230 nan 0.000 0.432 186 R N -0.534 119.929 120.500 -0.061 0.000 2.097 186 R HA -0.212 4.128 4.340 0.000 0.000 0.236 186 R C 2.308 178.544 176.300 -0.106 0.000 1.135 186 R CA 2.459 58.522 56.100 -0.061 0.000 0.934 186 R CB -0.632 29.650 30.300 -0.029 0.000 0.846 186 R HN 0.452 nan 8.270 nan 0.000 0.431 187 L N 0.162 121.312 121.223 -0.122 0.000 2.079 187 L HA -0.173 4.167 4.340 0.000 0.000 0.210 187 L C 2.854 179.433 176.870 -0.484 0.000 1.081 187 L CA 1.556 56.268 54.840 -0.213 0.000 0.752 187 L CB -0.443 41.553 42.059 -0.106 0.000 0.896 187 L HN 0.275 nan 8.230 nan 0.000 0.433 188 R N -0.423 119.781 120.500 -0.494 0.000 2.127 188 R HA -0.140 4.200 4.340 0.000 0.000 0.238 188 R C 2.484 178.601 176.300 -0.305 0.000 1.134 188 R CA 1.276 57.062 56.100 -0.523 0.000 0.975 188 R CB -0.139 29.983 30.300 -0.295 0.000 0.865 188 R HN 0.353 nan 8.270 nan 0.000 0.447 189 R N 0.293 120.673 120.500 -0.200 0.000 2.055 189 R HA -0.074 4.266 4.340 0.000 0.000 0.226 189 R C 2.042 178.276 176.300 -0.111 0.000 1.135 189 R CA 1.217 57.244 56.100 -0.123 0.000 0.959 189 R CB -0.150 30.101 30.300 -0.082 0.000 0.854 189 R HN 0.258 nan 8.270 nan 0.000 0.431 190 E N 0.670 120.804 120.200 -0.110 0.000 2.233 190 E HA -0.251 4.099 4.350 0.000 0.000 0.199 190 E C 1.830 178.390 176.600 -0.067 0.000 1.004 190 E CA 1.166 57.523 56.400 -0.071 0.000 0.819 190 E CB -0.081 29.587 29.700 -0.053 0.000 0.738 190 E HN 0.121 nan 8.360 nan 0.000 0.478 191 L N 0.320 121.467 121.223 -0.126 0.000 2.049 191 L HA 0.025 4.365 4.340 0.000 0.000 0.203 191 L C 2.201 179.045 176.870 -0.044 0.000 1.074 191 L CA 1.865 56.661 54.840 -0.073 0.000 0.749 191 L CB -0.658 41.318 42.059 -0.137 0.000 0.907 191 L HN 0.004 nan 8.230 nan 0.000 0.439 192 A N -0.409 122.369 122.820 -0.070 0.000 1.917 192 A HA -0.264 4.056 4.320 0.000 0.000 0.219 192 A C 2.389 179.958 177.584 -0.025 0.000 1.182 192 A CA 2.591 54.603 52.037 -0.042 0.000 0.633 192 A CB -1.254 17.715 19.000 -0.051 0.000 0.819 192 A HN 0.712 nan 8.150 nan 0.000 0.448 193 S N -1.878 113.805 115.700 -0.028 0.000 2.341 193 S HA 0.356 4.826 4.470 0.000 0.000 0.204 193 S C 1.551 176.147 174.600 -0.006 0.000 1.038 193 S CA 1.548 59.738 58.200 -0.016 0.000 1.013 193 S CB -0.662 62.528 63.200 -0.018 0.000 0.994 193 S HN 1.461 nan 8.310 nan 0.000 0.430 194 G N -0.616 108.182 108.800 -0.003 0.000 4.474 194 G HA2 0.046 4.006 3.960 0.000 0.000 0.202 194 G HA3 0.046 4.006 3.960 0.000 0.000 0.202 194 G C 0.770 175.678 174.900 0.013 0.000 0.708 194 G CA 0.344 45.448 45.100 0.007 0.000 0.806 194 G HN 0.436 nan 8.290 nan 0.000 0.508 195 Q N -0.442 119.363 119.800 0.007 0.000 2.449 195 Q HA -0.007 4.333 4.340 0.000 0.000 0.214 195 Q C 0.071 176.088 176.000 0.028 0.000 0.986 195 Q CA 0.810 56.622 55.803 0.014 0.000 0.893 195 Q CB -0.104 28.638 28.738 0.007 0.000 0.940 195 Q HN 0.329 nan 8.270 nan 0.000 0.477 196 L N 0.461 121.705 121.223 0.035 0.000 2.342 196 L HA 0.258 4.598 4.340 0.000 0.000 0.271 196 L C -0.473 176.436 176.870 0.065 0.000 1.008 196 L CA -0.299 54.579 54.840 0.063 0.000 0.818 196 L CB 1.886 44.001 42.059 0.094 0.000 1.296 196 L HN -0.066 nan 8.230 nan 0.000 0.427 197 E N 2.288 122.530 120.200 0.069 0.000 1.795 197 E HA 0.056 4.406 4.350 0.000 0.000 0.261 197 E C -0.071 176.566 176.600 0.062 0.000 1.238 197 E CA -0.219 56.214 56.400 0.056 0.000 1.001 197 E CB 0.015 29.744 29.700 0.048 0.000 1.065 197 E HN 0.263 nan 8.360 nan 0.000 0.418 198 R N 2.046 122.583 120.500 0.061 0.000 2.501 198 R HA -0.105 4.235 4.340 0.000 0.000 0.319 198 R C 0.684 177.010 176.300 0.043 0.000 0.913 198 R CA 0.311 56.451 56.100 0.066 0.000 1.104 198 R CB 0.324 30.655 30.300 0.052 0.000 0.901 198 R HN 0.567 nan 8.270 nan 0.000 0.407 199 A N 3.591 126.433 122.820 0.037 0.000 1.997 199 A HA 0.279 4.599 4.320 0.000 0.000 0.212 199 A C 0.803 178.387 177.584 0.000 0.000 1.178 199 A CA 1.071 53.109 52.037 0.001 0.000 0.698 199 A CB 0.398 19.375 19.000 -0.038 0.000 0.842 199 A HN 0.782 nan 8.150 nan 0.000 0.458 200 G N -1.754 107.057 108.800 0.017 0.000 2.645 200 G HA2 0.405 4.365 3.960 0.000 0.000 0.292 200 G HA3 0.405 4.365 3.960 0.000 0.000 0.292 200 G C -0.763 174.161 174.900 0.040 0.000 1.415 200 G CA 0.131 45.241 45.100 0.018 0.000 0.785 200 G HN -0.104 nan 8.290 nan 0.000 0.483 201 D N -0.793 119.628 120.400 0.034 0.000 2.254 201 D HA -0.135 4.505 4.640 0.000 0.000 0.201 201 D C 1.341 177.680 176.300 0.065 0.000 0.998 201 D CA 1.993 56.018 54.000 0.041 0.000 0.885 201 D CB 0.262 41.081 40.800 0.033 0.000 0.915 201 D HN 0.344 nan 8.370 nan 0.000 0.460 202 N N -1.820 116.932 118.700 0.086 0.000 2.193 202 N HA 0.329 5.069 4.740 0.000 0.000 0.236 202 N C -1.423 174.233 175.510 0.243 0.000 1.347 202 N CA 0.014 53.158 53.050 0.156 0.000 0.812 202 N CB 0.960 39.524 38.487 0.128 0.000 1.297 202 N HN 0.085 nan 8.380 nan 0.000 0.499 203 A N -0.088 122.806 122.820 0.122 0.000 2.423 203 A HA 0.917 5.237 4.320 0.000 0.000 0.304 203 A C -0.852 176.754 177.584 0.037 0.000 1.104 203 A CA -0.523 51.492 52.037 -0.037 0.000 0.757 203 A CB 1.355 20.272 19.000 -0.139 0.000 1.313 203 A HN 0.164 nan 8.150 nan 0.000 0.423 204 A N 0.879 123.660 122.820 -0.065 0.000 2.320 204 A HA 0.687 5.007 4.320 0.000 0.000 0.334 204 A C -0.188 177.367 177.584 -0.047 0.000 1.147 204 A CA -0.703 51.367 52.037 0.056 0.000 0.820 204 A CB 0.557 19.690 19.000 0.223 0.000 1.218 204 A HN 0.759 nan 8.150 nan 0.000 0.482 205 K N 0.305 120.702 120.400 -0.004 0.000 2.326 205 K HA 0.519 4.839 4.320 0.000 0.000 0.275 205 K C -0.879 175.719 176.600 -0.003 0.000 1.018 205 K CA -0.103 56.170 56.287 -0.022 0.000 0.962 205 K CB 0.992 33.498 32.500 0.011 0.000 0.953 205 K HN 0.346 nan 8.250 nan 0.000 0.475 206 V N 0.996 120.902 119.914 -0.014 0.000 3.087 206 V HA 0.271 4.391 4.120 0.000 0.000 0.306 206 V C -0.792 175.468 176.094 0.276 0.000 1.187 206 V CA -0.942 61.408 62.300 0.083 0.000 0.999 206 V CB 2.393 34.239 31.823 0.039 0.000 1.049 206 V HN 0.997 nan 8.190 nan 0.000 0.431 207 S N 2.671 118.567 115.700 0.328 0.000 2.621 207 S HA 0.902 5.372 4.470 0.000 0.000 0.302 207 S C -1.126 173.656 174.600 0.304 0.000 1.093 207 S CA -0.696 57.719 58.200 0.358 0.000 1.017 207 S CB 2.073 65.383 63.200 0.183 0.000 1.077 207 S HN 0.630 nan 8.310 nan 0.000 0.517 208 L N 1.273 122.489 121.223 -0.012 0.000 2.346 208 L HA 0.621 4.961 4.340 0.000 0.000 0.276 208 L C -0.525 176.308 176.870 -0.061 0.000 1.006 208 L CA -0.451 54.267 54.840 -0.204 0.000 0.817 208 L CB 1.758 43.252 42.059 -0.942 0.000 1.272 208 L HN 0.938 nan 8.230 nan 0.000 0.421 209 K N 5.808 126.213 120.400 0.008 0.000 2.449 209 K HA 0.487 4.807 4.320 0.000 0.000 0.257 209 K C -0.803 175.822 176.600 0.042 0.000 0.989 209 K CA -0.579 55.728 56.287 0.032 0.000 0.916 209 K CB 0.573 33.099 32.500 0.042 0.000 1.136 209 K HN 0.672 nan 8.250 nan 0.000 0.439 210 L N 3.149 124.386 121.223 0.022 0.000 2.472 210 L HA -0.071 4.269 4.340 0.000 0.000 0.273 210 L C 1.963 178.865 176.870 0.053 0.000 1.254 210 L CA 0.167 55.022 54.840 0.024 0.000 0.823 210 L CB 0.258 42.329 42.059 0.019 0.000 1.096 210 L HN 0.780 nan 8.230 nan 0.000 0.521 211 E N 0.629 120.867 120.200 0.063 0.000 2.110 211 E HA -0.246 4.104 4.350 0.000 0.000 0.193 211 E C 1.108 177.745 176.600 0.061 0.000 0.988 211 E CA 1.483 57.943 56.400 0.100 0.000 0.804 211 E CB -0.348 29.424 29.700 0.120 0.000 0.745 211 E HN 0.843 nan 8.360 nan 0.000 0.458 212 D N 0.306 120.727 120.400 0.036 0.000 2.178 212 D HA -0.113 4.527 4.640 0.000 0.000 0.201 212 D C 1.585 177.891 176.300 0.011 0.000 0.980 212 D CA 1.494 55.508 54.000 0.023 0.000 0.842 212 D CB 0.139 40.948 40.800 0.015 0.000 0.948 212 D HN 0.478 nan 8.370 nan 0.000 0.472 213 G N 0.433 109.238 108.800 0.008 0.000 2.421 213 G HA2 -0.226 3.734 3.960 0.000 0.000 0.188 213 G HA3 -0.226 3.734 3.960 0.000 0.000 0.188 213 G C 0.403 175.301 174.900 -0.003 0.000 1.001 213 G CA 0.285 45.381 45.100 -0.007 0.000 0.693 213 G HN 0.716 nan 8.290 nan 0.000 0.479 214 S N 0.144 115.846 115.700 0.004 0.000 2.573 214 S HA 0.491 4.961 4.470 0.000 0.000 0.277 214 S C 0.132 174.738 174.600 0.009 0.000 1.346 214 S CA 0.547 58.748 58.200 0.002 0.000 1.034 214 S CB 1.713 64.914 63.200 0.002 0.000 0.879 214 S HN 0.728 nan 8.310 nan 0.000 0.528 215 Q N 1.264 121.064 119.800 0.001 0.000 2.296 215 Q HA 0.286 4.626 4.340 0.000 0.000 0.257 215 Q C -1.241 174.759 176.000 0.001 0.000 0.942 215 Q CA -0.550 55.257 55.803 0.007 0.000 0.939 215 Q CB 0.460 29.196 28.738 -0.003 0.000 1.198 215 Q HN 0.710 nan 8.270 nan 0.000 0.429 216 Y N 7.006 127.241 120.300 -0.109 0.000 2.569 216 Y HA 0.155 4.705 4.550 0.000 0.000 0.332 216 Y C -1.761 174.080 175.900 -0.099 0.000 1.120 216 Y CA -1.677 56.339 58.100 -0.141 0.000 1.416 216 Y CB 0.803 39.097 38.460 -0.276 0.000 1.210 216 Y HN 0.754 nan 8.280 nan 0.000 0.528 217 P HA -0.209 nan 4.420 nan 0.000 0.218 217 P C -0.384 176.706 177.300 -0.349 0.000 1.150 217 P CA 1.613 64.432 63.100 -0.468 0.000 0.841 217 P CB 0.144 31.553 31.700 -0.485 0.000 0.784 218 L N -1.595 119.344 121.223 -0.474 0.000 2.365 218 L HA 0.404 4.744 4.340 0.000 0.000 0.267 218 L C 0.609 177.699 176.870 0.368 0.000 1.033 218 L CA -0.977 53.901 54.840 0.063 0.000 0.802 218 L CB 1.211 43.412 42.059 0.236 0.000 1.267 218 L HN -0.165 nan 8.230 nan 0.000 0.457 219 E N -0.415 119.997 120.200 0.354 0.000 2.212 219 E HA 0.635 4.985 4.350 0.000 0.000 0.268 219 E C -1.010 175.760 176.600 0.283 0.000 0.902 219 E CA -0.599 56.059 56.400 0.431 0.000 0.779 219 E CB 2.138 31.960 29.700 0.204 0.000 1.172 219 E HN 0.672 nan 8.360 nan 0.000 0.409 220 G N 2.176 110.914 108.800 -0.103 0.000 2.730 220 G HA2 0.432 4.392 3.960 0.000 0.000 0.289 220 G HA3 0.432 4.392 3.960 0.000 0.000 0.289 220 G C -1.166 173.385 174.900 -0.582 0.000 1.341 220 G CA -1.034 43.640 45.100 -0.710 0.000 0.932 220 G HN 0.628 nan 8.290 nan 0.000 0.481 221 R N -0.697 119.528 120.500 -0.459 0.000 2.404 221 R HA 0.603 4.943 4.340 0.000 0.000 0.291 221 R C -1.343 174.748 176.300 -0.347 0.000 1.025 221 R CA -0.731 55.183 56.100 -0.310 0.000 0.991 221 R CB 1.569 31.752 30.300 -0.195 0.000 1.053 221 R HN 0.326 nan 8.270 nan 0.000 0.479 222 L N 3.041 124.061 121.223 -0.338 0.000 2.335 222 L HA 0.290 4.630 4.340 0.000 0.000 0.268 222 L C -0.509 176.015 176.870 -0.577 0.000 1.037 222 L CA -0.178 54.420 54.840 -0.403 0.000 0.895 222 L CB 0.928 42.744 42.059 -0.405 0.000 1.266 222 L HN 0.693 nan 8.230 nan 0.000 0.439 223 E N 3.357 123.349 120.200 -0.346 0.000 2.384 223 E HA -0.015 4.335 4.350 0.000 0.000 0.266 223 E C -0.051 176.353 176.600 -0.327 0.000 1.012 223 E CA 0.299 56.539 56.400 -0.268 0.000 0.901 223 E CB 0.665 30.319 29.700 -0.078 0.000 0.967 223 E HN 0.529 nan 8.360 nan 0.000 0.435 224 F N 0.664 120.618 119.950 0.007 0.000 2.776 224 F HA 0.007 4.534 4.527 0.000 0.000 0.300 224 F C 1.618 177.419 175.800 0.001 0.000 1.116 224 F CA 0.005 58.008 58.000 0.004 0.000 1.375 224 F CB 0.316 39.318 39.000 0.003 0.000 1.109 224 F HN 0.228 nan 8.300 nan 0.000 0.585 225 S N 1.685 117.465 115.700 0.132 0.000 2.525 225 S HA 0.045 4.515 4.470 0.000 0.000 0.285 225 S C 0.159 174.789 174.600 0.049 0.000 1.283 225 S CA -0.735 57.512 58.200 0.078 0.000 1.072 225 S CB -0.219 63.008 63.200 0.044 0.000 0.867 225 S HN 0.395 nan 8.310 nan 0.000 0.492 226 E N 3.517 123.743 120.200 0.044 0.000 2.392 226 E HA 0.205 4.555 4.350 0.000 0.000 0.264 226 E C 0.309 176.905 176.600 -0.007 0.000 1.024 226 E CA -0.494 55.919 56.400 0.022 0.000 0.903 226 E CB 0.969 30.681 29.700 0.021 0.000 0.963 226 E HN 0.251 nan 8.360 nan 0.000 0.432 227 V N 1.807 121.706 119.914 -0.025 0.000 3.570 227 V HA 0.174 4.294 4.120 0.000 0.000 0.257 227 V C -0.354 175.712 176.094 -0.047 0.000 1.272 227 V CA 1.206 63.474 62.300 -0.053 0.000 1.079 227 V CB 0.243 32.010 31.823 -0.093 0.000 0.829 227 V HN 0.899 nan 8.190 nan 0.000 0.454 228 S N -1.304 114.377 115.700 -0.033 0.000 2.558 228 S HA 0.678 5.148 4.470 0.000 0.000 0.277 228 S C -1.383 173.207 174.600 -0.016 0.000 1.143 228 S CA -0.628 57.556 58.200 -0.028 0.000 0.865 228 S CB 1.741 64.919 63.200 -0.036 0.000 1.102 228 S HN 0.024 nan 8.310 nan 0.000 0.454 229 V N 1.259 121.165 119.914 -0.013 0.000 2.735 229 V HA 0.566 4.686 4.120 0.000 0.000 0.310 229 V C -0.901 175.188 176.094 -0.009 0.000 1.061 229 V CA -0.671 61.625 62.300 -0.008 0.000 0.913 229 V CB 1.968 33.788 31.823 -0.005 0.000 1.005 229 V HN 1.054 nan 8.190 nan 0.000 0.428 230 D N 1.779 122.175 120.400 -0.006 0.000 2.499 230 D HA 0.270 4.910 4.640 0.000 0.000 0.225 230 D C 1.179 177.476 176.300 -0.005 0.000 1.124 230 D CA -0.164 53.832 54.000 -0.007 0.000 0.938 230 D CB 0.688 41.484 40.800 -0.006 0.000 1.014 230 D HN 0.620 nan 8.370 nan 0.000 0.517 231 E N 1.646 121.842 120.200 -0.006 0.000 2.253 231 E HA -0.237 4.113 4.350 0.000 0.000 0.202 231 E C 1.809 178.407 176.600 -0.004 0.000 1.014 231 E CA 0.973 57.370 56.400 -0.005 0.000 0.823 231 E CB 0.149 29.846 29.700 -0.006 0.000 0.736 231 E HN 0.643 nan 8.360 nan 0.000 0.478 232 G N 1.262 110.059 108.800 -0.005 0.000 2.605 232 G HA2 -0.282 3.678 3.960 0.000 0.000 0.215 232 G HA3 -0.282 3.678 3.960 0.000 0.000 0.215 232 G C 1.729 176.626 174.900 -0.004 0.000 1.279 232 G CA 1.459 46.556 45.100 -0.004 0.000 0.831 232 G HN 0.396 nan 8.290 nan 0.000 0.560 233 T N -1.749 112.803 114.554 -0.004 0.000 3.072 233 T HA 0.289 4.639 4.350 0.000 0.000 0.266 233 T C 2.024 176.724 174.700 -0.001 0.000 1.127 233 T CA 1.118 63.216 62.100 -0.003 0.000 1.107 233 T CB -0.263 68.603 68.868 -0.003 0.000 0.910 233 T HN 1.634 nan 8.240 nan 0.000 0.513 234 G N 0.680 109.479 108.800 -0.002 0.000 2.189 234 G HA2 -0.281 3.679 3.960 0.000 0.000 0.267 234 G HA3 -0.281 3.679 3.960 0.000 0.000 0.267 234 G C 0.287 175.187 174.900 0.001 0.000 0.975 234 G CA 0.298 45.397 45.100 -0.001 0.000 0.644 234 G HN 0.761 nan 8.290 nan 0.000 0.537 235 S N -0.791 114.910 115.700 0.001 0.000 2.585 235 S HA 0.560 5.030 4.470 0.000 0.000 0.273 235 S C 0.560 175.163 174.600 0.004 0.000 1.339 235 S CA 0.002 58.204 58.200 0.004 0.000 1.028 235 S CB 2.010 65.211 63.200 0.002 0.000 0.906 235 S HN 0.721 nan 8.310 nan 0.000 0.528 236 V N 1.733 121.652 119.914 0.009 0.000 2.815 236 V HA 0.561 4.681 4.120 0.000 0.000 0.314 236 V C 0.004 176.105 176.094 0.011 0.000 1.064 236 V CA -0.708 61.598 62.300 0.011 0.000 0.952 236 V CB 2.188 34.023 31.823 0.021 0.000 1.020 236 V HN 0.862 nan 8.190 nan 0.000 0.439 237 T N 4.987 119.543 114.554 0.003 0.000 2.809 237 T HA 0.667 5.017 4.350 0.000 0.000 0.284 237 T C -0.396 174.300 174.700 -0.008 0.000 0.992 237 T CA -0.168 61.929 62.100 -0.004 0.000 0.957 237 T CB 0.748 69.605 68.868 -0.019 0.000 0.942 237 T HN 0.634 nan 8.240 nan 0.000 0.439 238 I N 0.279 120.849 120.570 0.001 0.000 2.910 238 I HA 0.779 4.949 4.170 0.000 0.000 0.310 238 I C -0.569 175.536 176.117 -0.021 0.000 1.043 238 I CA -1.516 59.780 61.300 -0.007 0.000 1.053 238 I CB 2.054 40.065 38.000 0.018 0.000 1.242 238 I HN 0.290 nan 8.210 nan 0.000 0.452 239 R N 2.005 122.489 120.500 -0.027 0.000 2.599 239 R HA 0.784 5.124 4.340 0.000 0.000 0.295 239 R C -0.975 175.349 176.300 0.040 0.000 0.963 239 R CA -0.796 55.321 56.100 0.029 0.000 0.883 239 R CB 2.220 32.531 30.300 0.018 0.000 1.171 239 R HN 0.878 nan 8.270 nan 0.000 0.450 240 A N 2.266 125.126 122.820 0.068 0.000 2.324 240 A HA 0.604 4.924 4.320 0.000 0.000 0.330 240 A C -0.674 176.890 177.584 -0.034 0.000 1.165 240 A CA -0.626 51.373 52.037 -0.062 0.000 0.813 240 A CB 1.381 20.346 19.000 -0.059 0.000 1.197 240 A HN 0.431 nan 8.150 nan 0.000 0.484 241 V N 2.800 122.573 119.914 -0.234 0.000 2.326 241 V HA 0.417 4.537 4.120 0.000 0.000 0.281 241 V C -1.101 174.758 176.094 -0.392 0.000 1.015 241 V CA -0.132 62.018 62.300 -0.249 0.000 0.823 241 V CB 0.212 31.915 31.823 -0.200 0.000 1.009 241 V HN 0.714 nan 8.190 nan 0.000 0.436 242 F N 5.571 125.425 119.950 -0.160 0.000 2.458 242 F HA 0.649 5.176 4.527 0.000 0.000 0.330 242 F C -2.215 173.484 175.800 -0.169 0.000 1.082 242 F CA -2.571 55.340 58.000 -0.148 0.000 0.995 242 F CB 2.039 40.910 39.000 -0.216 0.000 1.170 242 F HN 0.282 nan 8.300 nan 0.000 0.478 243 P HA 0.213 nan 4.420 nan 0.000 0.279 243 P C -0.993 176.368 177.300 0.102 0.000 1.239 243 P CA -0.239 62.894 63.100 0.054 0.000 0.789 243 P CB 0.605 32.355 31.700 0.083 0.000 0.933 244 N N 2.660 121.372 118.700 0.019 0.000 2.703 244 N HA 0.191 4.931 4.740 0.000 0.000 0.283 244 N C -1.892 173.631 175.510 0.020 0.000 1.851 244 N CA -1.685 51.390 53.050 0.042 0.000 0.826 244 N CB 0.513 38.982 38.487 -0.030 0.000 1.239 244 N HN 0.186 nan 8.380 nan 0.000 0.495 245 P HA 0.019 nan 4.420 nan 0.000 0.229 245 P C -0.188 177.118 177.300 0.010 0.000 1.160 245 P CA 0.916 64.020 63.100 0.007 0.000 0.777 245 P CB 0.486 32.188 31.700 0.004 0.000 0.814 246 N N 0.005 118.721 118.700 0.026 0.000 2.204 246 N HA 0.049 4.789 4.740 0.000 0.000 0.219 246 N C 0.037 175.560 175.510 0.022 0.000 1.151 246 N CA -0.205 52.856 53.050 0.018 0.000 0.867 246 N CB -0.308 38.187 38.487 0.013 0.000 1.043 246 N HN 0.013 nan 8.380 nan 0.000 0.516 247 N N 1.238 119.951 118.700 0.023 0.000 2.714 247 N HA -0.172 4.568 4.740 0.000 0.000 0.250 247 N C 0.535 176.057 175.510 0.020 0.000 1.117 247 N CA 0.593 53.651 53.050 0.014 0.000 0.719 247 N CB -0.487 38.004 38.487 0.006 0.000 1.081 247 N HN 0.406 nan 8.380 nan 0.000 0.557 248 E N 0.250 120.482 120.200 0.052 0.000 2.153 248 E HA -0.012 4.338 4.350 0.000 0.000 0.194 248 E C 0.946 177.563 176.600 0.029 0.000 0.988 248 E CA 0.733 57.172 56.400 0.065 0.000 0.811 248 E CB 0.232 30.023 29.700 0.151 0.000 0.746 248 E HN 0.526 nan 8.360 nan 0.000 0.466 249 L N 1.430 122.648 121.223 -0.008 0.000 2.289 249 L HA 0.357 4.697 4.340 0.000 0.000 0.285 249 L C 0.004 176.838 176.870 -0.060 0.000 1.049 249 L CA -0.317 54.473 54.840 -0.083 0.000 0.804 249 L CB 1.041 42.981 42.059 -0.198 0.000 1.195 249 L HN -0.120 nan 8.230 nan 0.000 0.428 250 L N 4.503 125.686 121.223 -0.067 0.000 2.354 250 L HA 0.574 4.914 4.340 0.000 0.000 0.264 250 L C -2.216 174.618 176.870 -0.060 0.000 1.008 250 L CA -2.010 52.800 54.840 -0.050 0.000 0.819 250 L CB 2.849 44.881 42.059 -0.045 0.000 1.339 250 L HN 0.371 nan 8.230 nan 0.000 0.420 251 P HA 0.009 nan 4.420 nan 0.000 0.265 251 P C 0.579 177.840 177.300 -0.064 0.000 1.187 251 P CA 0.940 64.026 63.100 -0.023 0.000 0.766 251 P CB 0.919 32.623 31.700 0.006 0.000 0.820 252 G N 1.695 110.454 108.800 -0.068 0.000 2.234 252 G HA2 -0.245 3.715 3.960 0.000 0.000 0.235 252 G HA3 -0.245 3.715 3.960 0.000 0.000 0.235 252 G C 0.281 174.953 174.900 -0.381 0.000 0.997 252 G CA -0.009 45.014 45.100 -0.129 0.000 0.623 252 G HN 0.488 nan 8.290 nan 0.000 0.514 253 M N 1.061 120.458 119.600 -0.338 0.000 2.248 253 M HA 0.410 4.890 4.480 0.000 0.000 0.345 253 M C -0.222 175.866 176.300 -0.354 0.000 1.243 253 M CA 0.403 55.429 55.300 -0.457 0.000 1.090 253 M CB 0.042 32.503 32.600 -0.231 0.000 1.683 253 M HN 0.088 nan 8.290 nan 0.000 0.450 254 F N 3.319 123.277 119.950 0.013 0.000 2.404 254 F HA 0.526 5.053 4.527 0.000 0.000 0.358 254 F C 0.349 176.176 175.800 0.046 0.000 1.120 254 F CA -1.035 56.975 58.000 0.016 0.000 1.144 254 F CB -0.022 38.999 39.000 0.035 0.000 1.133 254 F HN 0.352 nan 8.300 nan 0.000 0.495 255 V N 0.218 120.223 119.914 0.152 0.000 3.119 255 V HA 0.731 4.851 4.120 0.000 0.000 0.311 255 V C -1.450 174.690 176.094 0.077 0.000 1.259 255 V CA -0.904 61.492 62.300 0.160 0.000 1.067 255 V CB 2.407 34.252 31.823 0.036 0.000 1.123 255 V HN 0.632 nan 8.190 nan 0.000 0.463 256 H N 0.121 119.217 119.070 0.044 0.000 2.782 256 H HA 0.844 5.400 4.556 0.000 0.000 0.347 256 H C -0.038 175.331 175.328 0.068 0.000 1.038 256 H CA 0.474 56.557 56.048 0.058 0.000 1.255 256 H CB 1.637 31.430 29.762 0.052 0.000 1.623 256 H HN 1.190 nan 8.280 nan 0.000 0.525 257 A N 3.162 126.082 122.820 0.166 0.000 2.328 257 A HA 0.428 4.748 4.320 0.000 0.000 0.284 257 A C -0.387 177.301 177.584 0.173 0.000 1.160 257 A CA -0.662 51.492 52.037 0.194 0.000 0.818 257 A CB 0.392 19.496 19.000 0.175 0.000 1.087 257 A HN 0.764 nan 8.150 nan 0.000 0.504 258 Q N 1.090 120.995 119.800 0.174 0.000 2.325 258 Q HA 0.522 4.862 4.340 0.000 0.000 0.262 258 Q C -1.344 174.730 176.000 0.125 0.000 0.968 258 Q CA -0.591 55.293 55.803 0.136 0.000 0.877 258 Q CB 2.203 31.012 28.738 0.117 0.000 1.253 258 Q HN 0.608 nan 8.270 nan 0.000 0.448 259 L N 2.164 123.452 121.223 0.109 0.000 2.296 259 L HA 0.391 4.731 4.340 0.000 0.000 0.286 259 L C -0.519 176.403 176.870 0.087 0.000 1.023 259 L CA 0.071 54.972 54.840 0.102 0.000 0.812 259 L CB 1.417 43.546 42.059 0.117 0.000 1.223 259 L HN 0.717 nan 8.230 nan 0.000 0.421 260 Q N 2.822 122.670 119.800 0.080 0.000 2.377 260 Q HA 0.557 4.897 4.340 0.000 0.000 0.249 260 Q C 0.315 176.352 176.000 0.062 0.000 1.005 260 Q CA 0.072 55.914 55.803 0.064 0.000 0.912 260 Q CB 0.358 29.130 28.738 0.058 0.000 1.223 260 Q HN 0.889 nan 8.270 nan 0.000 0.459 261 E N 1.113 121.346 120.200 0.054 0.000 2.370 261 E HA 0.506 4.856 4.350 0.000 0.000 0.194 261 E C 1.038 177.658 176.600 0.034 0.000 1.057 261 E CA 0.436 56.863 56.400 0.046 0.000 1.011 261 E CB -0.522 29.203 29.700 0.042 0.000 1.132 261 E HN 2.365 nan 8.360 nan 0.000 0.450 262 G N -1.868 106.952 108.800 0.034 0.000 2.829 262 G HA2 0.289 4.249 3.960 0.000 0.000 0.628 262 G HA3 0.289 4.249 3.960 0.000 0.000 0.628 262 G C 0.222 175.136 174.900 0.023 0.000 1.412 262 G CA -0.157 44.959 45.100 0.026 0.000 0.864 262 G HN 1.521 nan 8.290 nan 0.000 0.544 263 V N -0.526 119.399 119.914 0.019 0.000 2.459 263 V HA 1.015 5.135 4.120 0.000 0.000 0.295 263 V C 0.594 176.696 176.094 0.013 0.000 1.029 263 V CA 0.354 62.664 62.300 0.016 0.000 0.874 263 V CB 1.030 32.862 31.823 0.015 0.000 0.985 263 V HN 2.086 nan 8.190 nan 0.000 0.438 264 K N 3.031 123.438 120.400 0.012 0.000 2.234 264 K HA 0.653 4.973 4.320 0.000 0.000 0.282 264 K C 0.948 177.553 176.600 0.009 0.000 1.039 264 K CA 0.447 56.740 56.287 0.010 0.000 0.928 264 K CB 0.556 33.062 32.500 0.010 0.000 1.039 264 K HN 1.820 nan 8.250 nan 0.000 0.470 265 Q N 0.721 120.526 119.800 0.008 0.000 1.927 265 Q HA 0.202 4.542 4.340 0.000 0.000 0.210 265 Q C 1.306 177.310 176.000 0.006 0.000 1.001 265 Q CA 2.803 58.610 55.803 0.007 0.000 0.862 265 Q CB -0.933 27.809 28.738 0.006 0.000 0.934 265 Q HN 1.828 nan 8.270 nan 0.000 0.420 266 K N -1.251 119.152 120.400 0.006 0.000 2.616 266 K HA 0.771 5.091 4.320 0.000 0.000 0.255 266 K C -0.692 175.910 176.600 0.005 0.000 0.995 266 K CA 0.082 56.372 56.287 0.005 0.000 0.860 266 K CB 0.922 33.425 32.500 0.005 0.000 1.264 266 K HN 1.550 nan 8.250 nan 0.000 0.451 267 A N 0.488 123.311 122.820 0.005 0.000 2.486 267 A HA 0.983 5.303 4.320 0.000 0.000 0.289 267 A C -0.092 177.495 177.584 0.005 0.000 1.176 267 A CA -0.057 51.983 52.037 0.005 0.000 0.757 267 A CB 0.821 19.824 19.000 0.005 0.000 1.337 267 A HN 2.245 nan 8.150 nan 0.000 0.423 268 I N -0.726 119.847 120.570 0.004 0.000 2.353 268 I HA 0.710 4.880 4.170 0.000 0.000 0.293 268 I C 0.211 176.331 176.117 0.005 0.000 0.992 268 I CA -0.230 61.072 61.300 0.004 0.000 1.268 268 I CB 0.304 38.306 38.000 0.003 0.000 1.387 268 I HN 1.661 nan 8.210 nan 0.000 0.478 269 L N 5.258 126.484 121.223 0.005 0.000 2.426 269 L HA 0.916 5.256 4.340 0.000 0.000 0.255 269 L C 0.725 177.598 176.870 0.005 0.000 1.080 269 L CA -0.453 54.390 54.840 0.005 0.000 0.960 269 L CB -0.097 41.965 42.059 0.006 0.000 1.326 269 L HN 1.883 nan 8.230 nan 0.000 0.441 270 A N 3.327 126.150 122.820 0.004 0.000 2.396 270 A HA 0.655 4.975 4.320 0.000 0.000 0.279 270 A C -2.116 175.471 177.584 0.004 0.000 1.165 270 A CA -1.158 50.881 52.037 0.004 0.000 0.824 270 A CB -0.504 18.498 19.000 0.003 0.000 1.100 270 A HN 0.659 nan 8.150 nan 0.000 0.516 271 P HA 0.249 nan 4.420 nan 0.000 0.266 271 P C 1.163 178.465 177.300 0.004 0.000 1.195 271 P CA 0.698 63.800 63.100 0.004 0.000 0.768 271 P CB 0.594 32.296 31.700 0.004 0.000 0.838 272 Q N 1.982 121.784 119.800 0.004 0.000 2.291 272 Q HA -0.143 4.197 4.340 0.000 0.000 0.206 272 Q C 2.183 178.185 176.000 0.003 0.000 0.976 272 Q CA 2.225 58.030 55.803 0.004 0.000 0.875 272 Q CB -1.704 27.037 28.738 0.004 0.000 0.927 272 Q HN 0.640 nan 8.270 nan 0.000 0.450 273 Q N -0.110 119.692 119.800 0.003 0.000 2.541 273 Q HA 0.347 4.687 4.340 0.000 0.000 0.215 273 Q C 1.626 177.628 176.000 0.002 0.000 0.977 273 Q CA 1.045 56.850 55.803 0.003 0.000 0.934 273 Q CB -0.302 28.438 28.738 0.003 0.000 0.988 273 Q HN 0.973 nan 8.270 nan 0.000 0.521 274 G N -2.000 106.802 108.800 0.002 0.000 4.658 274 G HA2 0.535 4.495 3.960 0.000 0.000 0.279 274 G HA3 0.535 4.495 3.960 0.000 0.000 0.279 274 G C -0.106 174.795 174.900 0.002 0.000 0.997 274 G CA 0.704 45.805 45.100 0.002 0.000 0.765 274 G HN 1.122 nan 8.290 nan 0.000 0.442 275 V N -1.110 118.805 119.914 0.002 0.000 3.007 275 V HA 1.047 5.167 4.120 0.000 0.000 0.311 275 V C -0.162 175.934 176.094 0.002 0.000 1.120 275 V CA -0.332 61.970 62.300 0.002 0.000 0.980 275 V CB 1.810 33.634 31.823 0.003 0.000 1.033 275 V HN 0.559 nan 8.190 nan 0.000 0.429 276 T N 1.092 115.647 114.554 0.002 0.000 2.896 276 T HA 1.018 5.368 4.350 0.000 0.000 0.297 276 T C -0.190 174.511 174.700 0.002 0.000 1.108 276 T CA -0.177 61.924 62.100 0.002 0.000 1.004 276 T CB 1.320 70.189 68.868 0.001 0.000 1.159 276 T HN 2.081 nan 8.240 nan 0.000 0.499 277 R N 1.144 121.645 120.500 0.002 0.000 2.363 277 R HA 0.737 5.077 4.340 0.000 0.000 0.297 277 R C -0.174 176.127 176.300 0.001 0.000 1.208 277 R CA 0.132 56.233 56.100 0.001 0.000 1.121 277 R CB -1.059 29.242 30.300 0.002 0.000 1.124 277 R HN 1.255 nan 8.270 nan 0.000 0.561 278 D N -0.145 120.255 120.400 0.001 0.000 2.341 278 D HA 0.686 5.326 4.640 0.000 0.000 0.245 278 D C 1.595 177.896 176.300 0.000 0.000 1.106 278 D CA 0.461 54.461 54.000 0.001 0.000 0.905 278 D CB 1.074 41.874 40.800 0.000 0.000 1.202 278 D HN 2.185 nan 8.370 nan 0.000 0.426 279 L N -1.756 119.467 121.223 0.000 0.000 4.429 279 L HA 0.225 4.565 4.340 0.000 0.000 0.422 279 L C 2.089 178.959 176.870 0.000 0.000 1.149 279 L CA 2.277 57.117 54.840 -0.000 0.000 0.972 279 L CB -3.049 39.010 42.059 -0.000 0.000 2.059 279 L HN 2.828 nan 8.230 nan 0.000 0.870 280 K N -2.628 117.772 120.400 0.000 0.000 3.244 280 K HA 0.383 4.703 4.320 0.000 0.000 0.270 280 K C 1.516 178.117 176.600 0.001 0.000 1.016 280 K CA 2.563 58.850 56.287 0.001 0.000 0.754 280 K CB -2.322 30.178 32.500 0.001 0.000 1.326 280 K HN 3.193 nan 8.250 nan 0.000 0.465 281 G N -2.392 106.409 108.800 0.001 0.000 4.371 281 G HA2 0.548 4.508 3.960 0.000 0.000 0.160 281 G HA3 0.548 4.508 3.960 0.000 0.000 0.160 281 G C 0.770 175.671 174.900 0.000 0.000 1.271 281 G CA 0.845 45.946 45.100 0.001 0.000 0.982 281 G HN 1.996 nan 8.290 nan 0.000 0.318 282 Q N 0.452 120.252 119.800 0.000 0.000 2.269 282 Q HA 0.616 4.956 4.340 0.000 0.000 0.300 282 Q C 0.235 176.235 176.000 0.001 0.000 1.070 282 Q CA 0.710 56.513 55.803 0.000 0.000 0.957 282 Q CB 0.021 28.759 28.738 -0.000 0.000 1.131 282 Q HN 2.010 nan 8.270 nan 0.000 0.377 283 A N 2.531 125.351 122.820 0.001 0.000 2.260 283 A HA 0.821 5.141 4.320 0.000 0.000 0.308 283 A C 0.526 178.111 177.584 0.001 0.000 1.254 283 A CA 0.402 52.440 52.037 0.001 0.000 0.874 283 A CB 0.399 19.400 19.000 0.001 0.000 1.153 283 A HN 1.650 nan 8.150 nan 0.000 0.527 284 T N 0.474 115.029 114.554 0.001 0.000 2.861 284 T HA 0.802 5.152 4.350 0.000 0.000 0.287 284 T C -0.233 174.468 174.700 0.001 0.000 1.003 284 T CA -0.036 62.064 62.100 0.001 0.000 0.977 284 T CB 1.254 70.122 68.868 0.001 0.000 0.996 284 T HN 1.816 nan 8.240 nan 0.000 0.448 285 A N 0.734 123.554 122.820 0.001 0.000 2.430 285 A HA 1.043 5.363 4.320 0.000 0.000 0.300 285 A C -0.536 177.049 177.584 0.001 0.000 1.124 285 A CA -0.239 51.799 52.037 0.001 0.000 0.766 285 A CB 0.808 19.809 19.000 0.002 0.000 1.328 285 A HN 2.224 nan 8.150 nan 0.000 0.424 286 L N 0.157 121.381 121.223 0.001 0.000 2.372 286 L HA 0.902 5.242 4.340 0.000 0.000 0.273 286 L C -0.203 176.668 176.870 0.001 0.000 0.989 286 L CA -0.274 54.566 54.840 0.001 0.000 0.841 286 L CB 0.183 42.243 42.059 0.001 0.000 1.225 286 L HN 1.944 nan 8.230 nan 0.000 0.414 287 V N 1.714 121.628 119.914 0.001 0.000 3.074 287 V HA 0.978 5.098 4.120 0.000 0.000 0.314 287 V C 0.266 176.361 176.094 0.001 0.000 1.117 287 V CA -0.529 61.772 62.300 0.001 0.000 1.014 287 V CB 1.902 33.725 31.823 0.001 0.000 1.057 287 V HN 2.132 nan 8.190 nan 0.000 0.438 288 V N 2.118 122.033 119.914 0.001 0.000 2.370 288 V HA 0.743 4.863 4.120 0.000 0.000 0.283 288 V C 0.334 176.429 176.094 0.001 0.000 1.023 288 V CA -0.245 62.056 62.300 0.001 0.000 0.857 288 V CB 0.508 32.332 31.823 0.001 0.000 0.985 288 V HN 1.579 nan 8.190 nan 0.000 0.443 289 N N 2.982 121.683 118.700 0.001 0.000 2.294 289 N HA 0.533 5.273 4.740 0.000 0.000 0.248 289 N C 1.592 177.103 175.510 0.001 0.000 1.300 289 N CA 0.488 53.538 53.050 0.001 0.000 0.925 289 N CB 0.599 39.087 38.487 0.001 0.000 1.188 289 N HN 1.852 nan 8.380 nan 0.000 0.512 290 A N -1.550 121.271 122.820 0.001 0.000 2.019 290 A HA 0.164 4.484 4.320 0.000 0.000 0.219 290 A C 2.327 179.912 177.584 0.001 0.000 1.164 290 A CA 2.408 54.446 52.037 0.001 0.000 0.644 290 A CB -1.110 17.890 19.000 0.001 0.000 0.805 290 A HN 1.321 nan 8.150 nan 0.000 0.449 291 Q N -1.127 118.673 119.800 0.001 0.000 2.291 291 Q HA 0.338 4.678 4.340 0.000 0.000 0.211 291 Q C 0.872 176.872 176.000 0.001 0.000 0.925 291 Q CA 1.629 57.433 55.803 0.001 0.000 0.949 291 Q CB -2.229 26.510 28.738 0.001 0.000 1.015 291 Q HN 1.926 nan 8.270 nan 0.000 0.477 292 N N -2.384 116.316 118.700 0.001 0.000 2.678 292 N HA -0.121 4.619 4.740 0.000 0.000 0.250 292 N C 0.476 175.986 175.510 0.001 0.000 1.136 292 N CA 2.131 55.182 53.050 0.001 0.000 0.757 292 N CB -2.504 35.983 38.487 0.001 0.000 1.135 292 N HN 1.615 nan 8.380 nan 0.000 0.565 293 K N -0.620 119.780 120.400 0.001 0.000 2.164 293 K HA 1.017 5.337 4.320 0.000 0.000 0.258 293 K C 0.458 177.059 176.600 0.001 0.000 0.951 293 K CA 0.137 56.425 56.287 0.001 0.000 0.844 293 K CB 0.976 33.477 32.500 0.001 0.000 1.099 293 K HN 1.868 nan 8.250 nan 0.000 0.435 294 V N 0.430 120.344 119.914 0.001 0.000 2.649 294 V HA 0.750 4.870 4.120 0.000 0.000 0.292 294 V C 0.428 176.522 176.094 0.001 0.000 1.055 294 V CA 0.264 62.565 62.300 0.001 0.000 1.023 294 V CB 0.489 32.312 31.823 0.001 0.000 0.992 294 V HN 1.240 nan 8.190 nan 0.000 0.480 295 E N 2.150 122.350 120.200 0.001 0.000 2.404 295 E HA 0.979 5.329 4.350 0.000 0.000 0.264 295 E C -0.660 175.940 176.600 0.001 0.000 0.946 295 E CA -0.170 56.230 56.400 0.001 0.000 0.806 295 E CB 1.708 31.408 29.700 0.001 0.000 1.334 295 E HN 2.514 nan 8.360 nan 0.000 0.429 296 L N 0.230 121.453 121.223 0.001 0.000 2.401 296 L HA 0.951 5.291 4.340 0.000 0.000 0.263 296 L C 0.327 177.198 176.870 0.001 0.000 1.004 296 L CA -0.225 54.616 54.840 0.001 0.000 0.881 296 L CB 0.015 42.075 42.059 0.000 0.000 1.219 296 L HN 1.314 nan 8.230 nan 0.000 0.441 297 R N 2.157 122.658 120.500 0.001 0.000 2.460 297 R HA 0.954 5.294 4.340 0.000 0.000 0.303 297 R C -0.105 176.196 176.300 0.001 0.000 0.968 297 R CA 0.104 56.204 56.100 0.001 0.000 0.889 297 R CB 0.984 31.284 30.300 0.001 0.000 1.123 297 R HN 2.342 nan 8.270 nan 0.000 0.455 298 V N 1.461 121.375 119.914 0.000 0.000 2.408 298 V HA 0.720 4.840 4.120 0.000 0.000 0.267 298 V C 0.885 176.979 176.094 0.001 0.000 1.047 298 V CA -0.095 62.205 62.300 0.000 0.000 0.937 298 V CB 0.461 32.284 31.823 0.000 0.000 0.999 298 V HN 1.334 nan 8.190 nan 0.000 0.472 299 I N 3.656 124.226 120.570 0.001 0.000 2.783 299 I HA 0.921 5.091 4.170 0.000 0.000 0.312 299 I C 0.624 176.742 176.117 0.001 0.000 0.988 299 I CA -0.554 60.746 61.300 0.001 0.000 1.182 299 I CB 1.023 39.024 38.000 0.002 0.000 1.368 299 I HN 1.029 nan 8.210 nan 0.000 0.511 300 K N 3.422 123.823 120.400 0.001 0.000 2.961 300 K HA 0.836 5.156 4.320 0.000 0.000 0.187 300 K C -0.103 176.498 176.600 0.001 0.000 1.110 300 K CA 0.147 56.434 56.287 0.001 0.000 0.968 300 K CB 0.407 32.907 32.500 -0.000 0.000 1.287 300 K HN 2.396 nan 8.250 nan 0.000 0.578 301 A N 0.424 123.246 122.820 0.002 0.000 2.276 301 A HA 0.601 4.921 4.320 0.000 0.000 0.300 301 A C 0.944 178.530 177.584 0.003 0.000 1.235 301 A CA 0.439 52.477 52.037 0.003 0.000 0.867 301 A CB -0.114 18.888 19.000 0.004 0.000 1.137 301 A HN 0.743 nan 8.150 nan 0.000 0.527 302 D N 1.794 122.196 120.400 0.004 0.000 2.856 302 D HA 0.399 5.039 4.640 0.000 0.000 0.283 302 D C 1.393 177.697 176.300 0.007 0.000 1.051 302 D CA 1.128 55.130 54.000 0.004 0.000 0.965 302 D CB -0.370 40.432 40.800 0.003 0.000 1.201 302 D HN 1.043 nan 8.370 nan 0.000 0.474 303 R N -0.927 119.578 120.500 0.008 0.000 2.747 303 R HA 0.814 5.154 4.340 0.000 0.000 0.278 303 R C 0.310 176.616 176.300 0.011 0.000 1.153 303 R CA 0.448 56.555 56.100 0.011 0.000 1.206 303 R CB -0.661 29.647 30.300 0.013 0.000 1.161 303 R HN 1.549 nan 8.270 nan 0.000 0.589 304 V N -1.058 118.864 119.914 0.014 0.000 2.555 304 V HA 0.657 4.777 4.120 0.000 0.000 0.283 304 V C -0.142 175.961 176.094 0.014 0.000 1.020 304 V CA -0.198 62.109 62.300 0.013 0.000 0.883 304 V CB 1.169 33.000 31.823 0.013 0.000 1.030 304 V HN 1.560 nan 8.190 nan 0.000 0.448 305 I N 3.775 124.352 120.570 0.012 0.000 2.328 305 I HA 0.882 5.052 4.170 0.000 0.000 0.287 305 I C 1.282 177.405 176.117 0.011 0.000 1.012 305 I CA 0.411 61.718 61.300 0.013 0.000 1.195 305 I CB 0.461 38.468 38.000 0.012 0.000 1.350 305 I HN 2.516 nan 8.210 nan 0.000 0.464 306 G N 3.304 112.110 108.800 0.011 0.000 3.729 306 G HA2 -0.219 3.741 3.960 0.000 0.000 0.327 306 G HA3 -0.219 3.741 3.960 0.000 0.000 0.327 306 G C 0.685 175.590 174.900 0.008 0.000 1.293 306 G CA 1.525 46.630 45.100 0.009 0.000 1.011 306 G HN 2.182 nan 8.290 nan 0.000 0.673 307 D N -0.212 120.192 120.400 0.007 0.000 2.525 307 D HA 0.707 5.347 4.640 0.000 0.000 0.231 307 D C 0.899 177.203 176.300 0.006 0.000 1.216 307 D CA 1.654 55.658 54.000 0.006 0.000 0.813 307 D CB -0.125 40.678 40.800 0.005 0.000 1.108 307 D HN 1.312 nan 8.370 nan 0.000 0.524 308 K N -1.184 119.220 120.400 0.006 0.000 2.185 308 K HA 0.791 5.111 4.320 0.000 0.000 0.240 308 K C -0.395 176.210 176.600 0.007 0.000 0.983 308 K CA -0.123 56.168 56.287 0.006 0.000 0.873 308 K CB 0.403 32.906 32.500 0.006 0.000 1.118 308 K HN 1.156 nan 8.250 nan 0.000 0.441 309 W N -0.200 121.103 121.300 0.006 0.000 2.532 309 W HA 0.626 5.286 4.660 0.000 0.000 0.321 309 W C 0.033 176.555 176.519 0.006 0.000 1.037 309 W CA -0.794 56.554 57.345 0.007 0.000 1.220 309 W CB -0.329 29.134 29.460 0.006 0.000 1.361 309 W HN 1.327 nan 8.180 nan 0.000 0.468 310 L N 3.014 124.242 121.223 0.007 0.000 2.454 310 L HA 0.628 4.968 4.340 0.000 0.000 0.284 310 L C 0.447 177.320 176.870 0.005 0.000 1.139 310 L CA -0.124 54.720 54.840 0.007 0.000 0.911 310 L CB -0.578 41.486 42.059 0.008 0.000 1.262 310 L HN 1.847 nan 8.230 nan 0.000 0.453 311 V N 3.314 123.230 119.914 0.004 0.000 2.415 311 V HA 0.541 4.661 4.120 0.000 0.000 0.267 311 V C 1.388 177.484 176.094 0.003 0.000 1.042 311 V CA 0.646 62.949 62.300 0.003 0.000 1.000 311 V CB -0.222 31.603 31.823 0.003 0.000 1.015 311 V HN 1.140 nan 8.190 nan 0.000 0.478 312 T N 2.956 117.511 114.554 0.003 0.000 2.896 312 T HA 0.472 4.822 4.350 0.000 0.000 0.263 312 T C 0.827 175.528 174.700 0.001 0.000 1.050 312 T CA 1.992 64.093 62.100 0.002 0.000 1.140 312 T CB -0.026 68.843 68.868 0.001 0.000 0.877 312 T HN 1.775 nan 8.240 nan 0.000 0.457 313 E N -0.755 119.446 120.200 0.001 0.000 2.454 313 E HA 0.545 4.895 4.350 0.000 0.000 0.315 313 E C 0.199 176.800 176.600 0.001 0.000 0.907 313 E CA 0.024 56.424 56.400 0.001 0.000 0.797 313 E CB 0.435 30.136 29.700 0.000 0.000 1.396 313 E HN 0.981 nan 8.360 nan 0.000 0.389 314 G N -0.996 107.805 108.800 0.001 0.000 3.897 314 G HA2 0.531 4.491 3.960 0.000 0.000 0.207 314 G HA3 0.531 4.491 3.960 0.000 0.000 0.207 314 G C 0.285 175.185 174.900 0.001 0.000 0.872 314 G CA 0.752 45.852 45.100 0.001 0.000 0.872 314 G HN 1.929 nan 8.290 nan 0.000 0.442 315 L N 0.307 121.530 121.223 0.002 0.000 2.476 315 L HA 0.936 5.276 4.340 0.000 0.000 0.269 315 L C -0.039 176.832 176.870 0.002 0.000 0.965 315 L CA 0.271 55.112 54.840 0.002 0.000 0.845 315 L CB 0.201 42.261 42.059 0.002 0.000 1.259 315 L HN 0.982 nan 8.230 nan 0.000 0.403 316 N N 1.422 120.123 118.700 0.002 0.000 2.405 316 N HA 0.924 5.664 4.740 0.000 0.000 0.269 316 N C 0.690 176.201 175.510 0.002 0.000 1.249 316 N CA -0.154 52.897 53.050 0.002 0.000 0.974 316 N CB 0.925 39.413 38.487 0.002 0.000 1.204 316 N HN 2.374 nan 8.380 nan 0.000 0.565 317 A N -1.375 121.446 122.820 0.002 0.000 2.451 317 A HA 0.572 4.892 4.320 0.000 0.000 0.266 317 A C 1.621 179.206 177.584 0.002 0.000 1.119 317 A CA 0.883 52.921 52.037 0.002 0.000 0.786 317 A CB -0.925 18.076 19.000 0.002 0.000 1.061 317 A HN 2.397 nan 8.150 nan 0.000 0.503 318 G N 0.833 109.634 108.800 0.002 0.000 2.491 318 G HA2 0.144 4.104 3.960 0.000 0.000 0.203 318 G HA3 0.144 4.104 3.960 0.000 0.000 0.203 318 G C 0.534 175.435 174.900 0.002 0.000 1.052 318 G CA 0.526 45.627 45.100 0.002 0.000 0.675 318 G HN 1.658 nan 8.290 nan 0.000 0.504 319 D N 0.923 121.324 120.400 0.002 0.000 2.515 319 D HA 0.558 5.198 4.640 0.000 0.000 0.230 319 D C 0.406 176.707 176.300 0.002 0.000 1.181 319 D CA 1.895 55.896 54.000 0.002 0.000 0.875 319 D CB -0.169 40.632 40.800 0.002 0.000 1.213 319 D HN 1.731 nan 8.370 nan 0.000 0.478 320 K N -0.563 119.837 120.400 0.002 0.000 2.293 320 K HA 0.731 5.051 4.320 0.000 0.000 0.267 320 K C 0.063 176.664 176.600 0.002 0.000 1.010 320 K CA 0.128 56.416 56.287 0.002 0.000 0.875 320 K CB 0.560 33.061 32.500 0.001 0.000 1.106 320 K HN 1.795 nan 8.250 nan 0.000 0.450 321 I N 1.118 121.689 120.570 0.002 0.000 2.315 321 I HA 0.732 4.902 4.170 0.000 0.000 0.291 321 I C 0.792 176.910 176.117 0.002 0.000 1.006 321 I CA -0.915 60.386 61.300 0.002 0.000 1.265 321 I CB 0.173 38.174 38.000 0.002 0.000 1.387 321 I HN 1.101 nan 8.210 nan 0.000 0.475 322 I N 4.633 125.204 120.570 0.002 0.000 2.421 322 I HA 0.684 4.854 4.170 0.000 0.000 0.291 322 I C 1.054 177.172 176.117 0.002 0.000 1.089 322 I CA 0.436 61.737 61.300 0.001 0.000 1.354 322 I CB -0.395 37.606 38.000 0.001 0.000 1.413 322 I HN 1.208 nan 8.210 nan 0.000 0.513 323 T N 3.109 117.664 114.554 0.002 0.000 3.082 323 T HA 0.530 4.880 4.350 0.000 0.000 0.235 323 T C 1.247 175.948 174.700 0.002 0.000 0.991 323 T CA 0.986 63.087 62.100 0.002 0.000 1.220 323 T CB -0.191 68.678 68.868 0.002 0.000 0.909 323 T HN 1.396 nan 8.240 nan 0.000 0.424 324 E N 0.928 121.129 120.200 0.001 0.000 1.986 324 E HA 0.543 4.893 4.350 0.000 0.000 0.264 324 E C 0.698 177.298 176.600 0.001 0.000 1.023 324 E CA -0.285 56.116 56.400 0.001 0.000 0.834 324 E CB -0.493 29.208 29.700 0.001 0.000 1.111 324 E HN 1.223 nan 8.360 nan 0.000 0.417 325 G N -0.807 107.994 108.800 0.001 0.000 3.987 325 G HA2 0.184 4.144 3.960 0.000 0.000 0.220 325 G HA3 0.184 4.144 3.960 0.000 0.000 0.220 325 G C 1.423 176.324 174.900 0.001 0.000 0.871 325 G CA 0.422 45.523 45.100 0.001 0.000 0.881 325 G HN 1.505 nan 8.290 nan 0.000 0.674 326 L N 0.418 121.642 121.223 0.001 0.000 2.610 326 L HA 0.671 5.011 4.340 0.000 0.000 0.232 326 L C 2.589 179.460 176.870 0.001 0.000 1.149 326 L CA 2.695 57.536 54.840 0.001 0.000 0.872 326 L CB -1.918 40.141 42.059 0.001 0.000 0.992 326 L HN 0.810 nan 8.230 nan 0.000 0.447 327 Q N -1.060 118.741 119.800 0.001 0.000 2.364 327 Q HA 0.304 4.644 4.340 0.000 0.000 0.209 327 Q C 1.069 177.070 176.000 0.001 0.000 0.977 327 Q CA 2.153 57.957 55.803 0.001 0.000 0.885 327 Q CB -1.147 27.591 28.738 0.001 0.000 0.941 327 Q HN 2.123 nan 8.270 nan 0.000 0.464 328 F N -2.964 116.986 119.950 0.001 0.000 3.482 328 F HA 0.664 5.191 4.527 0.000 0.000 0.383 328 F C -0.357 175.443 175.800 0.001 0.000 1.242 328 F CA -0.648 57.353 58.000 0.001 0.000 1.339 328 F CB 0.059 39.059 39.000 0.001 0.000 1.855 328 F HN 0.793 nan 8.300 nan 0.000 0.731 329 V N -0.628 119.287 119.914 0.001 0.000 3.129 329 V HA 1.126 5.246 4.120 0.000 0.000 0.310 329 V C -0.584 175.510 176.094 0.001 0.000 1.593 329 V CA -0.248 62.052 62.300 0.001 0.000 0.995 329 V CB 0.969 32.792 31.823 0.001 0.000 1.033 329 V HN 2.618 nan 8.190 nan 0.000 0.482 330 Q N 0.431 120.231 119.800 0.001 0.000 2.617 330 Q HA 0.682 5.022 4.340 0.000 0.000 0.270 330 Q C -3.230 172.770 176.000 0.000 0.000 0.967 330 Q CA -0.527 55.276 55.803 0.000 0.000 0.887 330 Q CB 0.770 29.508 28.738 0.000 0.000 1.516 330 Q HN 1.406 nan 8.270 nan 0.000 0.395 331 P HA 0.575 nan 4.420 nan 0.000 0.280 331 P C 0.815 178.116 177.300 0.000 0.000 1.244 331 P CA 1.118 64.218 63.100 0.000 0.000 0.784 331 P CB 1.059 32.759 31.700 0.000 0.000 0.913 332 G N 0.010 108.810 108.800 0.000 0.000 2.168 332 G HA2 -0.009 3.951 3.960 0.000 0.000 0.197 332 G HA3 -0.009 3.951 3.960 0.000 0.000 0.197 332 G C -0.122 174.778 174.900 0.000 0.000 0.997 332 G CA -0.168 44.933 45.100 0.000 0.000 0.658 332 G HN 0.822 nan 8.290 nan 0.000 0.513 333 V N -1.218 118.696 119.914 0.000 0.000 2.919 333 V HA 1.030 5.150 4.120 0.000 0.000 0.316 333 V C 0.096 176.191 176.094 0.000 0.000 1.077 333 V CA 0.207 62.507 62.300 0.000 0.000 0.977 333 V CB 1.457 33.280 31.823 0.000 0.000 1.039 333 V HN 1.269 nan 8.190 nan 0.000 0.441 334 E N 0.676 120.876 120.200 0.000 0.000 2.250 334 E HA 0.994 5.344 4.350 0.000 0.000 0.265 334 E C -0.339 176.262 176.600 0.001 0.000 1.033 334 E CA 0.052 56.452 56.400 0.001 0.000 0.888 334 E CB 1.538 31.238 29.700 0.001 0.000 1.151 334 E HN 2.659 nan 8.360 nan 0.000 0.412 335 V N -2.304 117.610 119.914 0.001 0.000 3.187 335 V HA 0.936 5.056 4.120 0.000 0.000 0.303 335 V C -0.006 176.089 176.094 0.001 0.000 1.529 335 V CA -0.456 61.844 62.300 0.001 0.000 1.042 335 V CB 0.957 32.780 31.823 0.001 0.000 1.089 335 V HN 1.165 nan 8.190 nan 0.000 0.471 336 K N 0.286 120.687 120.400 0.001 0.000 2.123 336 K HA 0.935 5.255 4.320 0.000 0.000 0.259 336 K C 0.102 176.702 176.600 0.001 0.000 0.960 336 K CA -0.006 56.281 56.287 0.001 0.000 0.872 336 K CB 1.022 33.523 32.500 0.001 0.000 1.079 336 K HN 2.633 nan 8.250 nan 0.000 0.440 337 T N 0.455 115.010 114.554 0.001 0.000 2.832 337 T HA 0.591 4.941 4.350 0.000 0.000 0.313 337 T C -0.066 174.634 174.700 0.001 0.000 1.035 337 T CA 0.004 62.105 62.100 0.001 0.000 0.950 337 T CB -0.436 68.433 68.868 0.001 0.000 0.984 337 T HN 1.561 nan 8.240 nan 0.000 0.486 338 V N 4.304 124.219 119.914 0.001 0.000 2.326 338 V HA 0.676 4.796 4.120 0.000 0.000 0.281 338 V C -2.120 173.975 176.094 0.001 0.000 1.015 338 V CA -2.240 60.061 62.300 0.001 0.000 0.823 338 V CB 0.729 32.553 31.823 0.001 0.000 1.009 338 V HN 0.638 nan 8.190 nan 0.000 0.436 339 P HA 0.000 nan 4.420 nan 0.000 0.216 339 P CA 0.000 63.101 63.100 0.001 0.000 0.800 339 P CB 0.000 31.701 31.700 0.001 0.000 0.726