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 3ow8_1_C DATA FIRST_RESID 5 DATA SEQUENCE YGILFKQEQA HDDAIWSVAW GTNKKENSET VVTGSLDDLV KVWKWRDERL DATA SEQUENCE DLQWSLEGHQ LGVVSVDISH TLPIAASSSL DAHIRLWDLE NGKQIKSIDA DATA SEQUENCE GPVDAWTLAF SPDSQYLATG THVGKVNIFG VESGKKEYSL DTRGKFILSI DATA SEQUENCE AYSPDGKYLA SGAIDGIINI FDIATGKLLH TLEGHAMPIR SLTFSPDSQL DATA SEQUENCE LVTASDDGYI KIYDVQHANL AGTLSGHASW VLNVAFCPDD THFVSSSSDK DATA SEQUENCE SVKVWDVGTR TCVHTFFDHQ DQVWGVKYNG NGSKIVSVGD DQEIHIYDCP 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 5 Y HA 0.000 nan 4.550 nan 0.000 0.201 5 Y C 0.000 175.874 175.900 -0.044 0.000 1.272 5 Y CA 0.000 57.991 58.100 -0.182 0.000 1.940 5 Y CB 0.000 38.014 38.460 -0.743 0.000 1.050 6 G N 0.254 109.252 108.800 0.331 0.000 2.488 6 G HA2 0.675 4.626 3.960 -0.015 0.000 0.301 6 G HA3 0.675 4.626 3.960 -0.015 0.000 0.301 6 G C -2.078 173.020 174.900 0.329 0.000 1.339 6 G CA -0.171 45.128 45.100 0.331 0.000 0.803 6 G HN 1.024 nan 8.290 nan 0.000 0.482 7 I N -0.014 120.707 120.570 0.251 0.000 2.321 7 I HA 0.775 4.937 4.170 -0.015 0.000 0.291 7 I C 0.885 177.072 176.117 0.116 0.000 0.998 7 I CA -0.680 60.721 61.300 0.168 0.000 1.227 7 I CB 0.951 39.000 38.000 0.081 0.000 1.368 7 I HN 0.705 nan 8.210 nan 0.000 0.466 8 L N 4.888 126.185 121.223 0.125 0.000 2.269 8 L HA 0.611 4.942 4.340 -0.015 0.000 0.200 8 L C 0.143 177.188 176.870 0.292 0.000 1.069 8 L CA 1.181 56.148 54.840 0.213 0.000 0.804 8 L CB 0.112 42.346 42.059 0.291 0.000 0.987 8 L HN 0.726 nan 8.230 nan 0.000 0.468 9 F N -0.070 119.911 119.950 0.051 0.000 2.641 9 F HA 0.579 5.097 4.527 -0.015 0.000 0.308 9 F C -0.646 175.130 175.800 -0.040 0.000 1.105 9 F CA -0.266 57.766 58.000 0.054 0.000 0.964 9 F CB 0.897 40.023 39.000 0.210 0.000 1.294 9 F HN -0.269 nan 8.300 nan 0.000 0.442 10 K N 3.297 123.167 120.400 -0.885 0.000 2.471 10 K HA 0.683 4.995 4.320 -0.015 0.000 0.252 10 K C -1.580 174.537 176.600 -0.805 0.000 0.938 10 K CA -0.885 55.073 56.287 -0.548 0.000 0.796 10 K CB 1.695 33.990 32.500 -0.340 0.000 1.161 10 K HN 0.686 nan 8.250 nan 0.000 0.425 11 Q N 1.502 121.082 119.800 -0.367 0.000 2.368 11 Q HA 0.498 4.829 4.340 -0.015 0.000 0.256 11 Q C 0.048 175.965 176.000 -0.137 0.000 0.980 11 Q CA 0.152 55.830 55.803 -0.209 0.000 0.887 11 Q CB 0.983 29.655 28.738 -0.110 0.000 1.221 11 Q HN 0.858 nan 8.270 nan 0.000 0.458 12 E N 3.004 123.147 120.200 -0.095 0.000 2.343 12 E HA 0.255 4.596 4.350 -0.015 0.000 0.269 12 E C -0.288 176.309 176.600 -0.005 0.000 1.047 12 E CA -0.034 56.340 56.400 -0.043 0.000 0.874 12 E CB 0.157 29.836 29.700 -0.034 0.000 1.033 12 E HN 0.791 nan 8.360 nan 0.000 0.409 13 Q N -0.738 119.069 119.800 0.011 0.000 2.451 13 Q HA -0.298 4.033 4.340 -0.015 0.000 0.305 13 Q C 1.458 177.503 176.000 0.074 0.000 1.345 13 Q CA 0.374 56.201 55.803 0.039 0.000 0.854 13 Q CB -2.297 26.460 28.738 0.032 0.000 1.162 13 Q HN 1.086 nan 8.270 nan 0.000 0.440 14 A N 0.101 122.965 122.820 0.073 0.000 1.883 14 A HA -0.150 4.162 4.320 -0.015 0.000 0.217 14 A C 0.841 178.499 177.584 0.123 0.000 1.186 14 A CA 1.427 53.553 52.037 0.149 0.000 0.624 14 A CB -0.041 18.965 19.000 0.009 0.000 0.822 14 A HN 0.616 nan 8.150 nan 0.000 0.444 15 H N -3.181 115.949 119.070 0.100 0.000 2.824 15 H HA 0.246 4.793 4.556 -0.014 0.000 0.345 15 H C -0.276 175.054 175.328 0.004 0.000 1.252 15 H CA -0.620 55.459 56.048 0.051 0.000 1.246 15 H CB 1.284 31.048 29.762 0.003 0.000 1.908 15 H HN 0.185 nan 8.280 nan 0.000 0.601 16 D N -0.350 120.120 120.400 0.116 0.000 2.305 16 D HA 0.036 4.667 4.640 -0.015 0.000 0.206 16 D C -0.169 176.133 176.300 0.003 0.000 0.974 16 D CA 1.084 55.107 54.000 0.038 0.000 0.871 16 D CB 0.557 41.365 40.800 0.013 0.000 0.947 16 D HN 0.400 nan 8.370 nan 0.000 0.516 17 D N -1.089 119.293 120.400 -0.029 0.000 2.732 17 D HA 0.427 5.058 4.640 -0.015 0.000 0.292 17 D C -0.407 175.786 176.300 -0.178 0.000 1.135 17 D CA -0.792 53.142 54.000 -0.110 0.000 1.071 17 D CB 1.317 42.007 40.800 -0.183 0.000 1.457 17 D HN -0.104 nan 8.370 nan 0.000 0.547 18 A N 0.533 123.209 122.820 -0.240 0.000 2.603 18 A HA 0.112 4.423 4.320 -0.015 0.000 0.235 18 A C 0.296 177.598 177.584 -0.469 0.000 1.035 18 A CA 0.524 52.402 52.037 -0.265 0.000 0.755 18 A CB -0.427 18.438 19.000 -0.225 0.000 0.954 18 A HN 0.384 nan 8.150 nan 0.000 0.511 19 I N 2.408 122.826 120.570 -0.254 0.000 2.304 19 I HA 0.120 4.281 4.170 -0.015 0.000 0.291 19 I C 0.053 176.115 176.117 -0.092 0.000 1.018 19 I CA -0.330 60.800 61.300 -0.283 0.000 1.260 19 I CB 1.027 38.931 38.000 -0.160 0.000 1.390 19 I HN 0.849 nan 8.210 nan 0.000 0.475 20 W N 3.474 124.568 121.300 -0.344 0.000 2.907 20 W HA 0.226 4.879 4.660 -0.013 0.000 0.271 20 W C 0.980 177.399 176.519 -0.167 0.000 1.253 20 W CA -0.072 57.003 57.345 -0.450 0.000 1.501 20 W CB 0.247 29.334 29.460 -0.622 0.000 1.047 20 W HN 0.362 nan 8.180 nan 0.000 0.610 21 S N -0.448 115.307 115.700 0.092 0.000 2.556 21 S HA 0.676 5.137 4.470 -0.015 0.000 0.271 21 S C -1.495 173.151 174.600 0.077 0.000 1.135 21 S CA -0.521 57.732 58.200 0.089 0.000 0.858 21 S CB 1.615 64.846 63.200 0.051 0.000 1.114 21 S HN -0.241 nan 8.310 nan 0.000 0.468 22 V N 2.111 122.088 119.914 0.105 0.000 2.971 22 V HA 0.966 5.077 4.120 -0.015 0.000 0.309 22 V C -1.006 175.178 176.094 0.149 0.000 1.130 22 V CA -0.017 62.345 62.300 0.104 0.000 0.964 22 V CB 1.805 33.668 31.823 0.067 0.000 1.029 22 V HN 1.325 nan 8.190 nan 0.000 0.427 23 A N 5.114 128.033 122.820 0.164 0.000 2.435 23 A HA 0.890 5.202 4.320 -0.015 0.000 0.304 23 A C -1.979 175.759 177.584 0.256 0.000 1.064 23 A CA -0.516 51.657 52.037 0.226 0.000 0.727 23 A CB 1.892 21.033 19.000 0.236 0.000 1.284 23 A HN 1.099 nan 8.150 nan 0.000 0.415 24 W N 2.154 123.535 121.300 0.135 0.000 2.715 24 W HA 0.565 5.216 4.660 -0.015 0.000 0.331 24 W C 0.262 176.860 176.519 0.131 0.000 1.031 24 W CA -0.939 56.478 57.345 0.119 0.000 1.237 24 W CB 1.390 30.898 29.460 0.080 0.000 1.378 24 W HN 1.092 nan 8.180 nan 0.000 0.454 25 G N 1.977 111.131 108.800 0.590 0.000 2.432 25 G HA2 0.308 4.259 3.960 -0.015 0.000 0.239 25 G HA3 0.308 4.259 3.960 -0.015 0.000 0.239 25 G C 0.596 175.658 174.900 0.269 0.000 1.291 25 G CA 0.488 45.806 45.100 0.363 0.000 0.863 25 G HN 0.511 nan 8.290 nan 0.000 0.560 26 T N -1.293 113.350 114.554 0.148 0.000 3.043 26 T HA 0.116 4.457 4.350 -0.015 0.000 0.272 26 T C 0.729 175.464 174.700 0.058 0.000 0.990 26 T CA -0.505 61.631 62.100 0.060 0.000 0.897 26 T CB 0.138 69.040 68.868 0.056 0.000 1.111 26 T HN 0.388 nan 8.240 nan 0.000 0.529 27 N N 2.167 120.914 118.700 0.078 0.000 2.508 27 N HA 0.252 4.983 4.740 -0.015 0.000 0.253 27 N C 1.429 176.978 175.510 0.066 0.000 1.145 27 N CA 0.407 53.494 53.050 0.060 0.000 0.973 27 N CB 1.066 39.585 38.487 0.053 0.000 1.305 27 N HN 0.537 nan 8.380 nan 0.000 0.506 28 K N 2.870 123.302 120.400 0.052 0.000 2.189 28 K HA -0.266 4.045 4.320 -0.015 0.000 0.207 28 K C 2.043 178.679 176.600 0.060 0.000 1.046 28 K CA 2.479 58.799 56.287 0.056 0.000 0.928 28 K CB -1.123 31.401 32.500 0.040 0.000 0.720 28 K HN 0.704 nan 8.250 nan 0.000 0.458 29 K N 0.406 120.836 120.400 0.050 0.000 2.323 29 K HA 0.111 4.422 4.320 -0.015 0.000 0.197 29 K C 1.974 178.606 176.600 0.052 0.000 1.043 29 K CA 1.117 57.431 56.287 0.045 0.000 0.997 29 K CB 0.216 32.736 32.500 0.032 0.000 0.807 29 K HN 0.561 nan 8.250 nan 0.000 0.497 30 E N -0.049 120.187 120.200 0.059 0.000 2.367 30 E HA 0.017 4.358 4.350 -0.015 0.000 0.204 30 E C 0.113 176.764 176.600 0.085 0.000 0.840 30 E CA 1.121 57.556 56.400 0.060 0.000 1.051 30 E CB 0.611 30.336 29.700 0.041 0.000 1.051 30 E HN 0.734 nan 8.360 nan 0.000 0.509 31 N N -0.770 117.996 118.700 0.110 0.000 2.361 31 N HA -0.026 4.705 4.740 -0.015 0.000 0.253 31 N C 0.614 176.259 175.510 0.226 0.000 1.413 31 N CA 0.528 53.671 53.050 0.155 0.000 0.821 31 N CB -0.169 38.406 38.487 0.146 0.000 1.380 31 N HN -0.098 nan 8.380 nan 0.000 0.493 32 S N 0.012 115.839 115.700 0.211 0.000 2.442 32 S HA -0.107 4.354 4.470 -0.015 0.000 0.236 32 S C 1.128 176.012 174.600 0.474 0.000 1.007 32 S CA 0.791 59.151 58.200 0.267 0.000 0.965 32 S CB -0.330 62.972 63.200 0.169 0.000 0.773 32 S HN 0.443 nan 8.310 nan 0.000 0.504 33 E N 1.019 121.451 120.200 0.388 0.000 2.479 33 E HA 0.103 4.444 4.350 -0.015 0.000 0.193 33 E C -0.403 176.397 176.600 0.334 0.000 1.049 33 E CA 0.102 56.758 56.400 0.428 0.000 0.870 33 E CB 0.257 30.109 29.700 0.254 0.000 0.944 33 E HN 0.384 nan 8.360 nan 0.000 0.492 34 T N 1.345 116.081 114.554 0.304 0.000 2.744 34 T HA 0.328 4.669 4.350 -0.015 0.000 0.291 34 T C -0.340 174.393 174.700 0.055 0.000 0.957 34 T CA -0.363 61.845 62.100 0.181 0.000 1.002 34 T CB 1.744 70.728 68.868 0.193 0.000 0.919 34 T HN -0.212 nan 8.240 nan 0.000 0.468 35 V N 4.524 124.407 119.914 -0.051 0.000 2.495 35 V HA 0.529 4.640 4.120 -0.015 0.000 0.298 35 V C -0.220 175.964 176.094 0.149 0.000 1.031 35 V CA -0.718 61.495 62.300 -0.145 0.000 0.871 35 V CB 1.919 33.471 31.823 -0.451 0.000 0.988 35 V HN 0.677 nan 8.190 nan 0.000 0.432 36 V N 3.915 123.926 119.914 0.160 0.000 2.555 36 V HA 0.750 4.861 4.120 -0.015 0.000 0.302 36 V C 0.114 176.339 176.094 0.218 0.000 1.038 36 V CA -0.425 62.008 62.300 0.221 0.000 0.887 36 V CB 2.321 34.250 31.823 0.177 0.000 0.991 36 V HN 1.022 nan 8.190 nan 0.000 0.434 37 T N 0.590 115.318 114.554 0.290 0.000 2.893 37 T HA 0.843 5.185 4.350 -0.015 0.000 0.291 37 T C -0.185 174.598 174.700 0.138 0.000 1.028 37 T CA -0.645 61.594 62.100 0.232 0.000 0.995 37 T CB 2.032 71.140 68.868 0.399 0.000 1.051 37 T HN 1.035 nan 8.240 nan 0.000 0.470 38 G N 0.079 108.866 108.800 -0.023 0.000 2.566 38 G HA2 0.603 4.554 3.960 -0.015 0.000 0.311 38 G HA3 0.603 4.554 3.960 -0.015 0.000 0.311 38 G C -1.035 173.678 174.900 -0.311 0.000 1.322 38 G CA -0.691 44.342 45.100 -0.112 0.000 0.969 38 G HN 0.915 nan 8.290 nan 0.000 0.490 39 S N 1.163 116.610 115.700 -0.422 0.000 2.632 39 S HA 0.417 4.878 4.470 -0.015 0.000 0.289 39 S C 0.677 174.910 174.600 -0.611 0.000 1.115 39 S CA -0.645 57.182 58.200 -0.621 0.000 0.889 39 S CB 1.694 64.385 63.200 -0.849 0.000 1.116 39 S HN 0.703 nan 8.310 nan 0.000 0.486 40 L N 2.337 123.014 121.223 -0.910 0.000 2.465 40 L HA 0.159 4.490 4.340 -0.015 0.000 0.224 40 L C 1.494 178.108 176.870 -0.427 0.000 1.145 40 L CA 1.954 56.240 54.840 -0.924 0.000 0.834 40 L CB -0.748 40.563 42.059 -1.246 0.000 0.944 40 L HN 0.860 nan 8.230 nan 0.000 0.451 41 D N -2.336 117.893 120.400 -0.286 0.000 2.378 41 D HA -0.133 4.498 4.640 -0.015 0.000 0.227 41 D C 0.275 176.532 176.300 -0.072 0.000 1.012 41 D CA 0.767 54.695 54.000 -0.121 0.000 0.905 41 D CB -0.204 40.581 40.800 -0.025 0.000 0.895 41 D HN 0.382 nan 8.370 nan 0.000 0.532 42 D N -1.407 118.929 120.400 -0.106 0.000 2.876 42 D HA -0.158 4.473 4.640 -0.015 0.000 0.196 42 D C -0.183 176.143 176.300 0.043 0.000 1.014 42 D CA 0.435 54.421 54.000 -0.024 0.000 1.012 42 D CB -1.378 39.432 40.800 0.016 0.000 1.080 42 D HN 0.361 nan 8.370 nan 0.000 0.438 43 L N 0.808 122.051 121.223 0.033 0.000 2.343 43 L HA 0.556 4.888 4.340 -0.015 0.000 0.275 43 L C 0.479 177.391 176.870 0.071 0.000 1.056 43 L CA -0.914 53.956 54.840 0.051 0.000 0.804 43 L CB 1.910 44.006 42.059 0.061 0.000 1.203 43 L HN -0.268 nan 8.230 nan 0.000 0.440 44 V N 2.895 122.783 119.914 -0.044 0.000 2.394 44 V HA 0.357 4.468 4.120 -0.015 0.000 0.282 44 V C -0.077 175.942 176.094 -0.125 0.000 1.031 44 V CA -0.734 61.516 62.300 -0.084 0.000 0.881 44 V CB 1.509 33.147 31.823 -0.309 0.000 0.982 44 V HN 0.655 nan 8.190 nan 0.000 0.451 45 K N 3.200 123.618 120.400 0.030 0.000 2.259 45 K HA 0.733 5.044 4.320 -0.015 0.000 0.252 45 K C -1.305 175.181 176.600 -0.190 0.000 0.936 45 K CA -0.712 55.458 56.287 -0.195 0.000 0.810 45 K CB 2.479 34.766 32.500 -0.355 0.000 1.143 45 K HN 0.446 nan 8.250 nan 0.000 0.427 46 V N 2.779 122.498 119.914 -0.325 0.000 2.398 46 V HA 0.415 4.526 4.120 -0.015 0.000 0.286 46 V C -1.051 174.829 176.094 -0.357 0.000 1.026 46 V CA -0.800 61.418 62.300 -0.137 0.000 0.868 46 V CB 0.496 32.376 31.823 0.095 0.000 0.982 46 V HN 0.675 nan 8.190 nan 0.000 0.443 47 W N 3.072 124.347 121.300 -0.041 0.000 2.781 47 W HA 0.734 5.385 4.660 -0.015 0.000 0.345 47 W C -0.210 176.268 176.519 -0.069 0.000 1.085 47 W CA -0.955 56.344 57.345 -0.077 0.000 1.198 47 W CB 1.768 31.176 29.460 -0.087 0.000 1.423 47 W HN 0.332 nan 8.180 nan 0.000 0.532 48 K N 2.276 122.777 120.400 0.168 0.000 2.394 48 K HA 0.224 4.535 4.320 -0.015 0.000 0.260 48 K C -1.263 175.413 176.600 0.126 0.000 0.967 48 K CA -0.513 55.832 56.287 0.097 0.000 0.855 48 K CB 0.781 33.279 32.500 -0.005 0.000 1.101 48 K HN 0.585 nan 8.250 nan 0.000 0.433 49 W N 7.422 128.700 121.300 -0.036 0.000 2.332 49 W HA 0.465 5.117 4.660 -0.013 0.000 0.306 49 W C -0.927 175.599 176.519 0.013 0.000 1.149 49 W CA -0.617 56.705 57.345 -0.039 0.000 1.271 49 W CB 0.686 30.171 29.460 0.042 0.000 1.243 49 W HN 0.635 nan 8.180 nan 0.000 0.459 50 R N 5.478 125.611 120.500 -0.612 0.000 2.604 50 R HA 0.058 4.389 4.340 -0.015 0.000 0.261 50 R C -0.447 175.494 176.300 -0.600 0.000 1.080 50 R CA -0.420 55.393 56.100 -0.479 0.000 0.917 50 R CB 0.873 31.039 30.300 -0.224 0.000 1.252 50 R HN 0.591 nan 8.270 nan 0.000 0.456 51 D N 2.696 122.820 120.400 -0.460 0.000 2.751 51 D HA -0.254 4.378 4.640 -0.015 0.000 0.233 51 D C 0.116 176.137 176.300 -0.465 0.000 1.149 51 D CA 1.956 55.742 54.000 -0.358 0.000 0.682 51 D CB -0.955 39.698 40.800 -0.245 0.000 1.068 51 D HN 0.982 nan 8.370 nan 0.000 0.429 52 E N -2.276 117.473 120.200 -0.752 0.000 3.181 52 E HA -0.322 4.020 4.350 -0.015 0.000 0.293 52 E C 0.490 176.594 176.600 -0.825 0.000 0.936 52 E CA 2.102 58.081 56.400 -0.702 0.000 0.975 52 E CB -2.212 27.360 29.700 -0.214 0.000 1.496 52 E HN 0.998 nan 8.360 nan 0.000 0.429 53 R N -1.942 117.870 120.500 -1.146 0.000 2.781 53 R HA 0.886 5.217 4.340 -0.015 0.000 0.269 53 R C -0.928 174.852 176.300 -0.866 0.000 1.025 53 R CA -1.114 54.261 56.100 -1.208 0.000 0.914 53 R CB 1.137 30.861 30.300 -0.960 0.000 1.236 53 R HN 0.356 nan 8.270 nan 0.000 0.465 54 L N 1.402 122.131 121.223 -0.824 0.000 2.296 54 L HA 0.504 4.835 4.340 -0.015 0.000 0.286 54 L C -1.274 175.592 176.870 -0.006 0.000 1.023 54 L CA -0.026 54.724 54.840 -0.150 0.000 0.812 54 L CB 1.529 43.596 42.059 0.014 0.000 1.223 54 L HN 0.622 nan 8.230 nan 0.000 0.421 55 D N 3.301 123.774 120.400 0.122 0.000 2.575 55 D HA 0.303 4.935 4.640 -0.015 0.000 0.236 55 D C -0.969 175.444 176.300 0.189 0.000 1.075 55 D CA -0.437 53.653 54.000 0.151 0.000 0.860 55 D CB 2.690 43.480 40.800 -0.018 0.000 1.475 55 D HN 0.294 nan 8.370 nan 0.000 0.474 56 L N 2.016 123.250 121.223 0.019 0.000 2.410 56 L HA 0.115 4.446 4.340 -0.015 0.000 0.273 56 L C 1.197 177.806 176.870 -0.435 0.000 1.152 56 L CA 0.806 55.347 54.840 -0.498 0.000 0.855 56 L CB 0.851 42.519 42.059 -0.651 0.000 1.129 56 L HN 0.470 nan 8.230 nan 0.000 0.463 57 Q N 3.733 123.212 119.800 -0.534 0.000 2.388 57 Q HA 0.178 4.509 4.340 -0.015 0.000 0.204 57 Q C -0.738 174.721 176.000 -0.902 0.000 0.946 57 Q CA 0.352 55.741 55.803 -0.690 0.000 0.880 57 Q CB 0.322 28.701 28.738 -0.598 0.000 0.997 57 Q HN 0.716 nan 8.270 nan 0.000 0.552 58 W N -0.183 120.923 121.300 -0.323 0.000 2.950 58 W HA 0.516 5.167 4.660 -0.015 0.000 0.340 58 W C -0.915 175.367 176.519 -0.395 0.000 1.139 58 W CA -1.030 56.138 57.345 -0.296 0.000 1.188 58 W CB 1.997 31.324 29.460 -0.223 0.000 1.426 58 W HN -0.199 nan 8.180 nan 0.000 0.531 59 S N 2.760 118.437 115.700 -0.037 0.000 2.669 59 S HA 0.554 5.016 4.470 -0.015 0.000 0.315 59 S C -1.039 173.460 174.600 -0.168 0.000 1.106 59 S CA -0.556 57.544 58.200 -0.167 0.000 1.107 59 S CB -0.143 62.963 63.200 -0.157 0.000 0.990 59 S HN 0.444 nan 8.310 nan 0.000 0.471 60 L N 5.089 126.119 121.223 -0.321 0.000 2.259 60 L HA 0.484 4.815 4.340 -0.015 0.000 0.288 60 L C 0.278 176.921 176.870 -0.379 0.000 1.051 60 L CA -0.379 54.132 54.840 -0.548 0.000 0.824 60 L CB 0.794 42.061 42.059 -1.321 0.000 1.206 60 L HN 0.579 nan 8.230 nan 0.000 0.429 61 E N 1.867 121.990 120.200 -0.129 0.000 2.266 61 E HA 0.586 4.927 4.350 -0.015 0.000 0.277 61 E C 0.592 177.273 176.600 0.135 0.000 1.018 61 E CA -0.011 56.388 56.400 -0.001 0.000 0.840 61 E CB 2.055 31.755 29.700 -0.000 0.000 1.082 61 E HN 0.780 nan 8.360 nan 0.000 0.395 62 G N 1.968 110.833 108.800 0.108 0.000 3.914 62 G HA2 -0.121 3.830 3.960 -0.015 0.000 0.187 62 G HA3 -0.121 3.830 3.960 -0.015 0.000 0.187 62 G C -0.143 174.718 174.900 -0.064 0.000 0.927 62 G CA -0.565 44.557 45.100 0.037 0.000 0.893 62 G HN 0.505 nan 8.290 nan 0.000 0.354 63 H N 1.278 120.401 119.070 0.089 0.000 2.928 63 H HA 0.284 4.831 4.556 -0.014 0.000 0.338 63 H C 1.030 176.357 175.328 -0.002 0.000 1.047 63 H CA 0.823 56.888 56.048 0.028 0.000 1.435 63 H CB 1.462 31.265 29.762 0.067 0.000 1.428 63 H HN 0.385 nan 8.280 nan 0.000 0.590 64 Q N 1.950 121.824 119.800 0.124 0.000 2.396 64 Q HA 0.274 4.605 4.340 -0.015 0.000 0.209 64 Q C 0.169 176.211 176.000 0.070 0.000 0.906 64 Q CA 0.354 56.195 55.803 0.064 0.000 0.927 64 Q CB 0.923 29.682 28.738 0.035 0.000 1.069 64 Q HN 0.452 nan 8.270 nan 0.000 0.523 65 L N -1.541 119.735 121.223 0.089 0.000 2.250 65 L HA 0.577 4.908 4.340 -0.015 0.000 0.252 65 L C 0.358 177.237 176.870 0.016 0.000 1.054 65 L CA -1.397 53.481 54.840 0.064 0.000 0.856 65 L CB 1.097 43.218 42.059 0.104 0.000 1.443 65 L HN -0.006 nan 8.230 nan 0.000 0.427 66 G N 0.037 108.826 108.800 -0.018 0.000 2.554 66 G HA2 0.350 4.302 3.960 -0.015 0.000 0.238 66 G HA3 0.350 4.302 3.960 -0.015 0.000 0.238 66 G C -0.529 174.315 174.900 -0.094 0.000 1.259 66 G CA -0.265 44.743 45.100 -0.154 0.000 0.843 66 G HN 0.213 nan 8.290 nan 0.000 0.582 67 V N 2.284 122.085 119.914 -0.189 0.000 2.364 67 V HA 0.144 4.256 4.120 -0.015 0.000 0.272 67 V C 1.286 177.370 176.094 -0.016 0.000 1.036 67 V CA -0.206 61.972 62.300 -0.203 0.000 0.880 67 V CB 1.243 32.930 31.823 -0.228 0.000 0.991 67 V HN 0.768 nan 8.190 nan 0.000 0.460 68 V N 1.677 121.510 119.914 -0.136 0.000 3.608 68 V HA 0.367 4.478 4.120 -0.015 0.000 0.269 68 V C 0.644 176.578 176.094 -0.267 0.000 1.245 68 V CA 0.723 62.866 62.300 -0.261 0.000 1.138 68 V CB 0.314 31.637 31.823 -0.834 0.000 0.841 68 V HN 0.767 nan 8.190 nan 0.000 0.451 69 S N 0.073 115.666 115.700 -0.177 0.000 2.560 69 S HA 0.626 5.087 4.470 -0.015 0.000 0.283 69 S C -1.090 173.503 174.600 -0.011 0.000 1.141 69 S CA 0.075 58.217 58.200 -0.098 0.000 0.902 69 S CB 1.506 64.613 63.200 -0.155 0.000 1.104 69 S HN 1.591 nan 8.310 nan 0.000 0.454 70 V N 0.887 120.835 119.914 0.057 0.000 3.040 70 V HA 1.017 5.129 4.120 -0.015 0.000 0.312 70 V C -1.270 174.923 176.094 0.164 0.000 1.115 70 V CA -0.579 61.794 62.300 0.123 0.000 0.998 70 V CB 1.972 33.875 31.823 0.133 0.000 1.042 70 V HN 0.923 nan 8.190 nan 0.000 0.433 71 D N 0.582 121.121 120.400 0.231 0.000 2.623 71 D HA 0.619 5.250 4.640 -0.015 0.000 0.241 71 D C -1.551 175.024 176.300 0.457 0.000 1.241 71 D CA -0.313 53.877 54.000 0.316 0.000 0.788 71 D CB 2.213 43.192 40.800 0.298 0.000 1.413 71 D HN 0.823 nan 8.370 nan 0.000 0.429 72 I N 1.176 122.002 120.570 0.427 0.000 2.509 72 I HA 0.304 4.465 4.170 -0.015 0.000 0.293 72 I C 0.314 176.509 176.117 0.129 0.000 1.020 72 I CA -0.957 60.527 61.300 0.308 0.000 1.088 72 I CB 1.993 40.133 38.000 0.235 0.000 1.267 72 I HN 0.250 nan 8.210 nan 0.000 0.430 73 S N 3.394 118.918 115.700 -0.294 0.000 2.560 73 S HA 0.116 4.577 4.470 -0.015 0.000 0.284 73 S C 1.372 175.859 174.600 -0.189 0.000 1.327 73 S CA 0.739 58.567 58.200 -0.620 0.000 1.055 73 S CB 0.645 63.350 63.200 -0.825 0.000 0.868 73 S HN 0.734 nan 8.310 nan 0.000 0.506 74 H N 2.131 121.124 119.070 -0.128 0.000 2.395 74 H HA 0.006 4.553 4.556 -0.015 0.000 0.299 74 H C 2.285 177.588 175.328 -0.042 0.000 1.070 74 H CA 1.928 57.957 56.048 -0.031 0.000 1.356 74 H CB -0.846 28.915 29.762 -0.002 0.000 1.401 74 H HN 0.860 nan 8.280 nan 0.000 0.524 75 T N -2.566 111.937 114.554 -0.086 0.000 3.001 75 T HA 0.419 4.760 4.350 -0.015 0.000 0.251 75 T C 0.456 175.115 174.700 -0.068 0.000 1.040 75 T CA 0.077 62.139 62.100 -0.062 0.000 0.985 75 T CB 0.145 68.977 68.868 -0.061 0.000 1.011 75 T HN 0.349 nan 8.240 nan 0.000 0.509 76 L N 1.443 122.600 121.223 -0.110 0.000 2.341 76 L HA 0.530 4.861 4.340 -0.015 0.000 0.267 76 L C -2.608 174.224 176.870 -0.065 0.000 1.009 76 L CA -2.907 51.879 54.840 -0.091 0.000 0.819 76 L CB 2.164 44.148 42.059 -0.125 0.000 1.323 76 L HN -0.226 nan 8.230 nan 0.000 0.425 77 P HA 0.296 nan 4.420 nan 0.000 0.225 77 P C -0.460 176.863 177.300 0.038 0.000 1.813 77 P CA 0.237 63.352 63.100 0.025 0.000 1.013 77 P CB -0.078 31.647 31.700 0.043 0.000 1.961 78 I N -0.641 119.941 120.570 0.020 0.000 2.894 78 I HA 0.874 5.035 4.170 -0.015 0.000 0.302 78 I C -0.858 175.362 176.117 0.172 0.000 1.188 78 I CA -1.672 59.680 61.300 0.087 0.000 1.014 78 I CB 1.817 39.849 38.000 0.054 0.000 1.242 78 I HN 0.239 nan 8.210 nan 0.000 0.430 79 A N 2.719 125.740 122.820 0.336 0.000 2.384 79 A HA 1.126 5.438 4.320 -0.015 0.000 0.312 79 A C -0.052 177.870 177.584 0.562 0.000 1.113 79 A CA -0.196 52.124 52.037 0.472 0.000 0.779 79 A CB 1.353 20.587 19.000 0.389 0.000 1.307 79 A HN 2.845 nan 8.150 nan 0.000 0.436 80 A N 0.343 123.462 122.820 0.498 0.000 2.401 80 A HA 0.896 5.208 4.320 -0.015 0.000 0.310 80 A C -0.204 177.549 177.584 0.282 0.000 1.075 80 A CA 0.086 52.280 52.037 0.261 0.000 0.746 80 A CB 1.315 20.241 19.000 -0.123 0.000 1.277 80 A HN 2.232 nan 8.150 nan 0.000 0.425 81 S N 0.189 116.073 115.700 0.307 0.000 2.541 81 S HA 0.849 5.310 4.470 -0.015 0.000 0.271 81 S C -0.596 174.129 174.600 0.209 0.000 1.133 81 S CA -0.042 58.335 58.200 0.296 0.000 0.876 81 S CB 1.484 64.993 63.200 0.514 0.000 1.105 81 S HN 1.880 nan 8.310 nan 0.000 0.470 82 S N 0.739 116.435 115.700 -0.008 0.000 2.548 82 S HA 0.917 5.378 4.470 -0.015 0.000 0.286 82 S C -0.354 174.072 174.600 -0.290 0.000 1.098 82 S CA -0.584 57.573 58.200 -0.072 0.000 0.930 82 S CB 1.427 64.582 63.200 -0.074 0.000 1.070 82 S HN 1.527 nan 8.310 nan 0.000 0.480 83 S N 1.281 116.845 115.700 -0.227 0.000 2.709 83 S HA 0.569 5.030 4.470 -0.015 0.000 0.302 83 S C 0.904 175.498 174.600 -0.011 0.000 1.127 83 S CA -1.192 56.883 58.200 -0.208 0.000 0.905 83 S CB 0.281 63.349 63.200 -0.221 0.000 1.151 83 S HN 0.619 nan 8.310 nan 0.000 0.510 84 L N 0.800 122.067 121.223 0.073 0.000 2.129 84 L HA -0.144 4.187 4.340 -0.015 0.000 0.212 84 L C 1.648 178.699 176.870 0.301 0.000 1.087 84 L CA 1.758 56.750 54.840 0.255 0.000 0.757 84 L CB -0.806 41.422 42.059 0.282 0.000 0.896 84 L HN 0.818 nan 8.230 nan 0.000 0.434 85 D N 0.149 120.680 120.400 0.219 0.000 2.324 85 D HA 0.061 4.693 4.640 -0.015 0.000 0.235 85 D C 1.043 177.457 176.300 0.190 0.000 1.095 85 D CA 0.638 54.763 54.000 0.207 0.000 0.871 85 D CB -0.085 40.835 40.800 0.200 0.000 0.906 85 D HN 0.195 nan 8.370 nan 0.000 0.522 86 A N -0.103 122.841 122.820 0.206 0.000 2.846 86 A HA -0.274 4.038 4.320 -0.015 0.000 0.287 86 A C -0.327 177.296 177.584 0.065 0.000 1.469 86 A CA 0.818 52.943 52.037 0.146 0.000 0.757 86 A CB -2.983 16.063 19.000 0.076 0.000 1.033 86 A HN 0.704 nan 8.150 nan 0.000 0.516 87 H N -1.314 117.799 119.070 0.071 0.000 2.481 87 H HA 0.705 5.252 4.556 -0.015 0.000 0.333 87 H C -0.003 175.371 175.328 0.076 0.000 1.066 87 H CA -0.563 55.514 56.048 0.048 0.000 1.209 87 H CB 0.805 30.623 29.762 0.093 0.000 1.445 87 H HN 0.440 nan 8.280 nan 0.000 0.488 88 I N 4.998 125.614 120.570 0.077 0.000 2.377 88 I HA 0.399 4.560 4.170 -0.015 0.000 0.293 88 I C -0.214 175.881 176.117 -0.037 0.000 0.987 88 I CA -0.575 60.728 61.300 0.005 0.000 1.185 88 I CB 1.423 39.283 38.000 -0.234 0.000 1.341 88 I HN 0.471 nan 8.210 nan 0.000 0.455 89 R N 6.269 126.726 120.500 -0.071 0.000 2.561 89 R HA 0.653 4.985 4.340 -0.015 0.000 0.297 89 R C -1.356 174.627 176.300 -0.529 0.000 0.969 89 R CA -0.859 54.985 56.100 -0.426 0.000 0.879 89 R CB 2.313 32.183 30.300 -0.717 0.000 1.178 89 R HN 0.497 nan 8.270 nan 0.000 0.445 90 L N 2.631 123.514 121.223 -0.567 0.000 2.295 90 L HA 0.483 4.814 4.340 -0.015 0.000 0.285 90 L C -0.919 175.633 176.870 -0.531 0.000 1.035 90 L CA -0.516 54.117 54.840 -0.346 0.000 0.806 90 L CB 0.913 42.900 42.059 -0.120 0.000 1.214 90 L HN 0.453 nan 8.230 nan 0.000 0.426 91 W N 1.648 122.974 121.300 0.042 0.000 2.632 91 W HA 0.291 4.942 4.660 -0.015 0.000 0.328 91 W C -0.134 176.371 176.519 -0.023 0.000 1.044 91 W CA -0.596 56.740 57.345 -0.014 0.000 1.225 91 W CB 1.167 30.623 29.460 -0.007 0.000 1.396 91 W HN 0.313 nan 8.180 nan 0.000 0.499 92 D N 3.051 123.538 120.400 0.144 0.000 2.336 92 D HA 0.105 4.736 4.640 -0.015 0.000 0.249 92 D C 0.592 176.893 176.300 0.000 0.000 1.213 92 D CA 0.181 54.206 54.000 0.042 0.000 0.870 92 D CB 1.025 41.806 40.800 -0.031 0.000 1.076 92 D HN 0.463 nan 8.370 nan 0.000 0.483 93 L N 3.148 124.412 121.223 0.068 0.000 2.395 93 L HA -0.002 4.329 4.340 -0.015 0.000 0.218 93 L C 2.510 179.491 176.870 0.184 0.000 1.130 93 L CA 0.931 55.840 54.840 0.114 0.000 0.826 93 L CB -0.308 41.853 42.059 0.170 0.000 0.941 93 L HN 0.511 nan 8.230 nan 0.000 0.451 94 E N 1.610 121.876 120.200 0.110 0.000 2.158 94 E HA -0.185 4.156 4.350 -0.015 0.000 0.191 94 E C 1.438 178.159 176.600 0.201 0.000 0.982 94 E CA 1.409 57.910 56.400 0.168 0.000 0.823 94 E CB -0.542 29.214 29.700 0.093 0.000 0.766 94 E HN 0.767 nan 8.360 nan 0.000 0.468 95 N N -2.460 116.182 118.700 -0.098 0.000 2.160 95 N HA 0.291 5.022 4.740 -0.015 0.000 0.226 95 N C 1.090 175.838 175.510 -1.269 0.000 1.256 95 N CA 0.498 53.327 53.050 -0.367 0.000 0.890 95 N CB 0.566 38.953 38.487 -0.167 0.000 1.116 95 N HN 0.640 nan 8.380 nan 0.000 0.517 96 G N 0.342 108.255 108.800 -1.478 0.000 2.295 96 G HA2 -0.313 3.639 3.960 -0.015 0.000 0.287 96 G HA3 -0.313 3.639 3.960 -0.015 0.000 0.287 96 G C -0.595 173.924 174.900 -0.635 0.000 1.055 96 G CA 0.479 44.648 45.100 -1.552 0.000 0.922 96 G HN 0.516 nan 8.290 nan 0.000 0.503 97 K N -0.879 119.345 120.400 -0.293 0.000 2.395 97 K HA 0.485 4.796 4.320 -0.015 0.000 0.247 97 K C 0.111 176.766 176.600 0.092 0.000 0.973 97 K CA -0.874 55.374 56.287 -0.066 0.000 0.828 97 K CB 1.794 34.218 32.500 -0.126 0.000 1.272 97 K HN 0.206 nan 8.250 nan 0.000 0.439 98 Q N 2.253 122.083 119.800 0.050 0.000 2.296 98 Q HA 0.116 4.447 4.340 -0.015 0.000 0.262 98 Q C 0.292 176.163 176.000 -0.216 0.000 0.981 98 Q CA 0.066 55.716 55.803 -0.254 0.000 0.905 98 Q CB 0.612 29.093 28.738 -0.428 0.000 1.186 98 Q HN 0.608 nan 8.270 nan 0.000 0.399 99 I N 3.462 123.890 120.570 -0.237 0.000 2.206 99 I HA -0.131 4.030 4.170 -0.015 0.000 0.239 99 I C 0.740 176.753 176.117 -0.173 0.000 1.078 99 I CA 1.241 62.448 61.300 -0.155 0.000 1.367 99 I CB -0.044 37.890 38.000 -0.109 0.000 1.078 99 I HN 0.648 nan 8.210 nan 0.000 0.413 100 K N -0.635 119.625 120.400 -0.235 0.000 2.428 100 K HA 0.587 4.898 4.320 -0.015 0.000 0.279 100 K C -0.974 175.468 176.600 -0.263 0.000 1.041 100 K CA -0.786 55.382 56.287 -0.199 0.000 0.887 100 K CB 2.007 34.431 32.500 -0.127 0.000 1.535 100 K HN -0.116 nan 8.250 nan 0.000 0.417 101 S N 0.389 115.980 115.700 -0.182 0.000 2.603 101 S HA 0.505 4.966 4.470 -0.015 0.000 0.274 101 S C -1.537 173.006 174.600 -0.094 0.000 1.168 101 S CA -0.825 57.288 58.200 -0.144 0.000 0.963 101 S CB 0.584 63.719 63.200 -0.108 0.000 1.078 101 S HN 0.549 nan 8.310 nan 0.000 0.477 102 I N 3.673 124.160 120.570 -0.138 0.000 2.382 102 I HA 0.337 4.498 4.170 -0.015 0.000 0.285 102 I C -0.598 175.282 176.117 -0.395 0.000 1.007 102 I CA -0.616 60.536 61.300 -0.248 0.000 1.142 102 I CB 1.623 39.375 38.000 -0.412 0.000 1.289 102 I HN 0.547 nan 8.210 nan 0.000 0.453 103 D N 6.268 126.384 120.400 -0.473 0.000 2.453 103 D HA 0.279 4.911 4.640 -0.015 0.000 0.223 103 D C 0.557 176.655 176.300 -0.337 0.000 1.183 103 D CA -0.014 53.545 54.000 -0.735 0.000 0.933 103 D CB 1.233 41.702 40.800 -0.551 0.000 1.038 103 D HN 0.643 nan 8.370 nan 0.000 0.513 104 A N 3.185 125.839 122.820 -0.277 0.000 2.640 104 A HA 0.479 4.790 4.320 -0.015 0.000 0.282 104 A C 1.040 178.584 177.584 -0.068 0.000 1.357 104 A CA -0.306 51.680 52.037 -0.084 0.000 0.946 104 A CB -0.091 18.905 19.000 -0.007 0.000 1.065 104 A HN 0.455 nan 8.150 nan 0.000 0.541 105 G N 0.185 108.921 108.800 -0.107 0.000 2.476 105 G HA2 0.450 4.401 3.960 -0.015 0.000 0.269 105 G HA3 0.450 4.401 3.960 -0.015 0.000 0.269 105 G C -0.723 174.133 174.900 -0.072 0.000 1.195 105 G CA -0.772 44.286 45.100 -0.070 0.000 0.843 105 G HN 0.235 nan 8.290 nan 0.000 0.545 106 P HA 0.127 nan 4.420 nan 0.000 0.224 106 P C 1.271 178.399 177.300 -0.286 0.000 1.159 106 P CA 0.804 63.836 63.100 -0.113 0.000 0.824 106 P CB 0.364 32.013 31.700 -0.085 0.000 0.833 107 V N -0.611 119.094 119.914 -0.349 0.000 3.528 107 V HA 0.210 4.321 4.120 -0.015 0.000 0.294 107 V C 1.034 176.874 176.094 -0.423 0.000 1.404 107 V CA 0.730 62.626 62.300 -0.672 0.000 1.065 107 V CB -0.339 31.238 31.823 -0.410 0.000 0.904 107 V HN -0.186 nan 8.190 nan 0.000 0.435 108 D N 1.577 121.877 120.400 -0.168 0.000 2.336 108 D HA 0.563 5.194 4.640 -0.015 0.000 0.228 108 D C 0.415 176.799 176.300 0.141 0.000 1.120 108 D CA 1.145 55.144 54.000 -0.002 0.000 0.839 108 D CB 0.778 41.602 40.800 0.039 0.000 0.932 108 D HN 0.687 nan 8.370 nan 0.000 0.509 109 A N -0.624 122.296 122.820 0.168 0.000 2.566 109 A HA 0.504 4.816 4.320 -0.015 0.000 0.297 109 A C -1.007 176.876 177.584 0.498 0.000 1.059 109 A CA -0.929 51.275 52.037 0.277 0.000 0.691 109 A CB 1.087 20.185 19.000 0.163 0.000 1.282 109 A HN 0.185 nan 8.150 nan 0.000 0.401 110 W N 1.296 122.721 121.300 0.208 0.000 4.487 110 W HA 0.214 4.864 4.660 -0.015 0.000 0.172 110 W C 0.096 176.690 176.519 0.124 0.000 3.458 110 W CA 0.990 58.463 57.345 0.214 0.000 1.177 110 W CB -0.046 29.583 29.460 0.282 0.000 2.106 110 W HN 0.949 nan 8.180 nan 0.000 0.360 111 T N 1.193 115.751 114.554 0.006 0.000 2.934 111 T HA 0.652 4.993 4.350 -0.015 0.000 0.283 111 T C -0.516 174.202 174.700 0.029 0.000 1.005 111 T CA -0.512 61.529 62.100 -0.098 0.000 1.041 111 T CB 2.099 70.941 68.868 -0.042 0.000 1.042 111 T HN 0.128 nan 8.240 nan 0.000 0.505 112 L N 0.957 122.183 121.223 0.006 0.000 2.342 112 L HA 0.789 5.120 4.340 -0.015 0.000 0.271 112 L C -0.189 176.716 176.870 0.059 0.000 1.008 112 L CA -1.274 53.573 54.840 0.013 0.000 0.818 112 L CB 1.931 43.959 42.059 -0.050 0.000 1.296 112 L HN 1.023 nan 8.230 nan 0.000 0.427 113 A N 2.046 124.918 122.820 0.087 0.000 2.488 113 A HA 0.694 5.006 4.320 -0.015 0.000 0.298 113 A C -1.260 176.470 177.584 0.245 0.000 1.044 113 A CA -0.447 51.714 52.037 0.208 0.000 0.693 113 A CB 0.957 20.142 19.000 0.309 0.000 1.272 113 A HN 0.421 nan 8.150 nan 0.000 0.402 114 F N 2.002 122.109 119.950 0.260 0.000 2.471 114 F HA 0.369 4.887 4.527 -0.015 0.000 0.353 114 F C 1.668 177.476 175.800 0.013 0.000 1.113 114 F CA 0.788 58.886 58.000 0.164 0.000 1.262 114 F CB 1.235 40.296 39.000 0.101 0.000 1.146 114 F HN 0.670 nan 8.300 nan 0.000 0.578 115 S N 3.325 119.001 115.700 -0.041 0.000 2.576 115 S HA 0.127 4.588 4.470 -0.015 0.000 0.272 115 S C -1.842 172.616 174.600 -0.238 0.000 1.352 115 S CA -1.017 56.763 58.200 -0.699 0.000 1.021 115 S CB 0.794 63.746 63.200 -0.415 0.000 0.887 115 S HN 0.409 nan 8.310 nan 0.000 0.542 116 P HA -0.182 nan 4.420 nan 0.000 0.218 116 P C 0.853 178.120 177.300 -0.055 0.000 1.154 116 P CA 1.844 64.895 63.100 -0.082 0.000 0.872 116 P CB -0.151 31.504 31.700 -0.074 0.000 0.790 117 D N -2.755 117.607 120.400 -0.063 0.000 2.339 117 D HA 0.045 4.676 4.640 -0.015 0.000 0.217 117 D C 0.221 176.479 176.300 -0.069 0.000 1.050 117 D CA 0.105 54.072 54.000 -0.055 0.000 0.856 117 D CB -0.655 40.120 40.800 -0.043 0.000 0.922 117 D HN -0.092 nan 8.370 nan 0.000 0.518 118 S N -1.437 114.237 115.700 -0.043 0.000 3.358 118 S HA -0.263 4.198 4.470 -0.015 0.000 0.309 118 S C 1.237 175.841 174.600 0.005 0.000 1.247 118 S CA 1.114 59.307 58.200 -0.013 0.000 0.961 118 S CB -2.005 61.036 63.200 -0.265 0.000 1.074 118 S HN 0.437 nan 8.310 nan 0.000 0.625 119 Q N -1.846 117.890 119.800 -0.107 0.000 2.245 119 Q HA 0.143 4.475 4.340 -0.015 0.000 0.201 119 Q C 0.420 176.154 176.000 -0.444 0.000 0.955 119 Q CA 1.198 56.797 55.803 -0.339 0.000 0.870 119 Q CB -0.006 28.392 28.738 -0.567 0.000 0.945 119 Q HN 0.852 nan 8.270 nan 0.000 0.461 120 Y N -1.720 118.652 120.300 0.119 0.000 2.602 120 Y HA 0.676 5.217 4.550 -0.014 0.000 0.342 120 Y C -0.502 175.495 175.900 0.162 0.000 1.029 120 Y CA -1.884 56.287 58.100 0.119 0.000 1.080 120 Y CB 1.338 39.839 38.460 0.069 0.000 1.284 120 Y HN 0.058 nan 8.280 nan 0.000 0.485 121 L N 1.875 123.275 121.223 0.295 0.000 2.376 121 L HA 0.873 5.204 4.340 -0.015 0.000 0.275 121 L C -0.817 176.186 176.870 0.221 0.000 0.987 121 L CA -0.657 54.252 54.840 0.116 0.000 0.828 121 L CB 1.178 43.186 42.059 -0.085 0.000 1.249 121 L HN 0.732 nan 8.230 nan 0.000 0.409 122 A N 2.957 125.923 122.820 0.243 0.000 2.312 122 A HA 0.832 5.144 4.320 -0.015 0.000 0.326 122 A C -0.339 177.308 177.584 0.106 0.000 1.172 122 A CA -0.328 51.791 52.037 0.136 0.000 0.821 122 A CB 1.164 20.178 19.000 0.023 0.000 1.166 122 A HN 0.657 nan 8.150 nan 0.000 0.493 123 T N 0.695 115.310 114.554 0.102 0.000 2.956 123 T HA 0.599 4.941 4.350 -0.015 0.000 0.312 123 T C 0.084 174.861 174.700 0.128 0.000 1.151 123 T CA 0.224 62.411 62.100 0.145 0.000 1.024 123 T CB 1.193 70.197 68.868 0.227 0.000 1.140 123 T HN 1.288 nan 8.240 nan 0.000 0.473 124 G N 2.104 111.015 108.800 0.184 0.000 2.420 124 G HA2 0.545 4.496 3.960 -0.015 0.000 0.284 124 G HA3 0.545 4.496 3.960 -0.015 0.000 0.284 124 G C 0.309 175.345 174.900 0.227 0.000 1.177 124 G CA -0.166 45.046 45.100 0.186 0.000 0.841 124 G HN 0.922 nan 8.290 nan 0.000 0.527 125 T N -1.849 112.776 114.554 0.118 0.000 2.923 125 T HA 0.353 4.695 4.350 -0.015 0.000 0.281 125 T C 0.814 175.429 174.700 -0.143 0.000 0.995 125 T CA -0.663 61.480 62.100 0.071 0.000 0.985 125 T CB 1.351 70.211 68.868 -0.013 0.000 1.114 125 T HN 0.594 nan 8.240 nan 0.000 0.548 126 H N -0.235 118.448 119.070 -0.646 0.000 2.548 126 H HA 0.320 4.867 4.556 -0.014 0.000 0.265 126 H C 1.334 176.342 175.328 -0.534 0.000 0.969 126 H CA 0.586 55.904 56.048 -1.216 0.000 1.155 126 H CB 0.231 29.332 29.762 -1.102 0.000 1.394 126 H HN 0.547 nan 8.280 nan 0.000 0.570 127 V N 0.263 120.077 119.914 -0.166 0.000 2.940 127 V HA 0.417 4.528 4.120 -0.015 0.000 0.366 127 V C 1.448 177.518 176.094 -0.041 0.000 1.353 127 V CA 0.402 62.651 62.300 -0.085 0.000 1.232 127 V CB -0.257 31.522 31.823 -0.074 0.000 1.278 127 V HN 0.379 nan 8.190 nan 0.000 0.546 128 G N 0.404 109.189 108.800 -0.025 0.000 2.143 128 G HA2 -0.195 3.756 3.960 -0.015 0.000 0.249 128 G HA3 -0.195 3.756 3.960 -0.015 0.000 0.249 128 G C 0.227 175.148 174.900 0.036 0.000 0.981 128 G CA 0.446 45.561 45.100 0.024 0.000 0.665 128 G HN 0.667 nan 8.290 nan 0.000 0.528 129 K N -0.607 119.795 120.400 0.004 0.000 2.221 129 K HA 0.707 5.018 4.320 -0.015 0.000 0.243 129 K C -0.346 176.233 176.600 -0.036 0.000 0.968 129 K CA -0.917 55.356 56.287 -0.023 0.000 0.846 129 K CB 2.682 35.149 32.500 -0.055 0.000 1.141 129 K HN 0.020 nan 8.250 nan 0.000 0.434 130 V N 2.741 122.584 119.914 -0.118 0.000 2.357 130 V HA 0.191 4.302 4.120 -0.015 0.000 0.284 130 V C -0.541 175.423 176.094 -0.216 0.000 1.018 130 V CA -1.070 61.144 62.300 -0.143 0.000 0.841 130 V CB 1.192 32.895 31.823 -0.200 0.000 0.991 130 V HN 0.653 nan 8.190 nan 0.000 0.437 131 N N 4.596 123.182 118.700 -0.190 0.000 2.499 131 N HA 0.447 5.179 4.740 -0.015 0.000 0.281 131 N C -0.710 174.556 175.510 -0.407 0.000 1.098 131 N CA -0.440 52.393 53.050 -0.361 0.000 0.979 131 N CB 1.688 39.919 38.487 -0.428 0.000 1.121 131 N HN 0.400 nan 8.380 nan 0.000 0.466 132 I N 3.412 123.614 120.570 -0.613 0.000 2.359 132 I HA 0.311 4.472 4.170 -0.015 0.000 0.284 132 I C -0.291 175.532 176.117 -0.490 0.000 1.018 132 I CA -0.502 60.460 61.300 -0.564 0.000 1.173 132 I CB -0.410 36.900 38.000 -1.150 0.000 1.326 132 I HN 0.220 nan 8.210 nan 0.000 0.462 133 F N 3.184 123.092 119.950 -0.070 0.000 2.385 133 F HA 0.567 5.085 4.527 -0.014 0.000 0.336 133 F C 1.378 177.263 175.800 0.140 0.000 1.100 133 F CA -0.429 57.577 58.000 0.010 0.000 1.116 133 F CB 1.341 40.335 39.000 -0.010 0.000 1.166 133 F HN 0.501 nan 8.300 nan 0.000 0.511 134 G N 1.572 110.568 108.800 0.327 0.000 2.406 134 G HA2 0.325 4.276 3.960 -0.015 0.000 0.251 134 G HA3 0.325 4.276 3.960 -0.015 0.000 0.251 134 G C 0.672 175.665 174.900 0.156 0.000 1.271 134 G CA -0.561 44.682 45.100 0.239 0.000 0.859 134 G HN 0.596 nan 8.290 nan 0.000 0.540 135 V N 2.722 122.688 119.914 0.086 0.000 2.379 135 V HA -0.075 4.036 4.120 -0.015 0.000 0.245 135 V C 3.124 179.245 176.094 0.045 0.000 1.044 135 V CA 2.832 65.190 62.300 0.097 0.000 1.036 135 V CB -0.922 30.995 31.823 0.156 0.000 0.664 135 V HN 0.909 nan 8.190 nan 0.000 0.453 136 E N 0.456 120.662 120.200 0.010 0.000 2.076 136 E HA -0.197 4.144 4.350 -0.015 0.000 0.190 136 E C 2.287 178.895 176.600 0.012 0.000 0.979 136 E CA 1.479 57.878 56.400 -0.001 0.000 0.807 136 E CB -0.733 28.953 29.700 -0.022 0.000 0.761 136 E HN 0.823 nan 8.360 nan 0.000 0.454 137 S N -1.413 114.306 115.700 0.032 0.000 2.428 137 S HA 0.287 4.748 4.470 -0.015 0.000 0.230 137 S C 2.283 176.912 174.600 0.049 0.000 1.014 137 S CA 1.162 59.388 58.200 0.044 0.000 0.957 137 S CB -0.123 63.117 63.200 0.067 0.000 0.784 137 S HN 1.696 nan 8.310 nan 0.000 0.499 138 G N 0.314 109.151 108.800 0.062 0.000 2.168 138 G HA2 -0.255 3.696 3.960 -0.015 0.000 0.263 138 G HA3 -0.255 3.696 3.960 -0.015 0.000 0.263 138 G C 0.129 175.096 174.900 0.111 0.000 0.977 138 G CA 0.608 45.736 45.100 0.047 0.000 0.659 138 G HN 0.705 nan 8.290 nan 0.000 0.533 139 K N -0.501 119.999 120.400 0.168 0.000 2.221 139 K HA 0.604 4.915 4.320 -0.015 0.000 0.243 139 K C 0.421 177.183 176.600 0.270 0.000 0.968 139 K CA -0.588 55.819 56.287 0.200 0.000 0.846 139 K CB 1.666 34.228 32.500 0.104 0.000 1.141 139 K HN 0.414 nan 8.250 nan 0.000 0.434 140 K N 2.129 122.609 120.400 0.133 0.000 2.382 140 K HA -0.009 4.302 4.320 -0.015 0.000 0.286 140 K C 0.589 177.103 176.600 -0.143 0.000 1.062 140 K CA 0.226 56.328 56.287 -0.309 0.000 1.000 140 K CB 0.348 32.594 32.500 -0.423 0.000 0.954 140 K HN 0.470 nan 8.250 nan 0.000 0.470 141 E N 3.170 123.296 120.200 -0.124 0.000 2.060 141 E HA -0.065 4.276 4.350 -0.015 0.000 0.189 141 E C 0.035 176.671 176.600 0.060 0.000 0.974 141 E CA 1.131 57.548 56.400 0.028 0.000 0.808 141 E CB 0.003 29.809 29.700 0.177 0.000 0.768 141 E HN 0.674 nan 8.360 nan 0.000 0.453 142 Y N -2.560 117.625 120.300 -0.192 0.000 2.725 142 Y HA 0.607 5.148 4.550 -0.016 0.000 0.333 142 Y C -0.824 174.930 175.900 -0.245 0.000 1.242 142 Y CA -1.264 56.718 58.100 -0.197 0.000 1.059 142 Y CB 0.825 39.181 38.460 -0.174 0.000 1.306 142 Y HN -0.340 nan 8.280 nan 0.000 0.454 143 S N 1.036 116.746 115.700 0.017 0.000 2.599 143 S HA 0.805 5.266 4.470 -0.015 0.000 0.294 143 S C -1.361 173.187 174.600 -0.087 0.000 1.094 143 S CA -0.909 57.220 58.200 -0.118 0.000 0.931 143 S CB 1.659 64.795 63.200 -0.107 0.000 1.093 143 S HN 0.602 nan 8.310 nan 0.000 0.488 144 L N 1.835 122.907 121.223 -0.252 0.000 2.381 144 L HA 0.542 4.873 4.340 -0.015 0.000 0.274 144 L C -1.192 175.506 176.870 -0.287 0.000 0.988 144 L CA -0.721 53.842 54.840 -0.462 0.000 0.824 144 L CB 1.793 43.172 42.059 -1.133 0.000 1.263 144 L HN 0.501 nan 8.230 nan 0.000 0.410 145 D N 0.909 121.284 120.400 -0.042 0.000 2.414 145 D HA 0.178 4.810 4.640 -0.015 0.000 0.232 145 D C 1.024 177.506 176.300 0.303 0.000 1.070 145 D CA -0.279 53.781 54.000 0.100 0.000 0.839 145 D CB 1.799 42.635 40.800 0.060 0.000 1.079 145 D HN 0.635 nan 8.370 nan 0.000 0.521 146 T N 0.854 115.594 114.554 0.309 0.000 3.118 146 T HA -0.002 4.340 4.350 -0.015 0.000 0.260 146 T C 0.968 175.730 174.700 0.103 0.000 1.139 146 T CA -0.036 62.217 62.100 0.255 0.000 1.085 146 T CB -0.182 68.813 68.868 0.211 0.000 0.934 146 T HN 0.598 nan 8.240 nan 0.000 0.518 147 R N 0.629 121.179 120.500 0.083 0.000 3.416 147 R HA -0.133 4.198 4.340 -0.015 0.000 0.263 147 R C 0.636 176.953 176.300 0.028 0.000 1.053 147 R CA 0.246 56.371 56.100 0.041 0.000 0.705 147 R CB -1.952 28.366 30.300 0.030 0.000 1.124 147 R HN 0.724 nan 8.270 nan 0.000 0.444 148 G N -0.459 108.361 108.800 0.034 0.000 3.214 148 G HA2 0.551 4.502 3.960 -0.015 0.000 0.188 148 G HA3 0.551 4.502 3.960 -0.015 0.000 0.188 148 G C -0.772 174.142 174.900 0.024 0.000 1.126 148 G CA -0.667 44.448 45.100 0.025 0.000 0.796 148 G HN 0.040 nan 8.290 nan 0.000 0.631 149 K N -1.011 119.408 120.400 0.030 0.000 2.354 149 K HA 0.490 4.801 4.320 -0.015 0.000 0.238 149 K C -0.847 175.803 176.600 0.083 0.000 1.068 149 K CA -0.853 55.458 56.287 0.041 0.000 0.925 149 K CB 1.362 33.882 32.500 0.033 0.000 1.286 149 K HN 0.195 nan 8.250 nan 0.000 0.500 150 F N 2.453 122.349 119.950 -0.090 0.000 2.395 150 F HA -0.158 4.359 4.527 -0.016 0.000 0.421 150 F C 0.093 175.804 175.800 -0.148 0.000 0.942 150 F CA 0.371 58.277 58.000 -0.157 0.000 1.107 150 F CB -0.184 38.647 39.000 -0.281 0.000 0.895 150 F HN 0.193 nan 8.300 nan 0.000 0.522 151 I N 9.007 129.768 120.570 0.319 0.000 2.291 151 I HA -0.006 4.155 4.170 -0.015 0.000 0.292 151 I C 0.974 177.244 176.117 0.255 0.000 1.064 151 I CA -0.215 61.213 61.300 0.214 0.000 1.269 151 I CB 0.803 38.900 38.000 0.161 0.000 1.418 151 I HN 0.660 nan 8.210 nan 0.000 0.485 152 L N 4.759 126.025 121.223 0.073 0.000 2.375 152 L HA 0.047 4.378 4.340 -0.015 0.000 0.215 152 L C 0.691 177.706 176.870 0.242 0.000 1.108 152 L CA 0.518 55.386 54.840 0.047 0.000 0.830 152 L CB -0.201 41.757 42.059 -0.169 0.000 0.959 152 L HN 0.686 nan 8.230 nan 0.000 0.457 153 S N 0.176 115.968 115.700 0.153 0.000 2.536 153 S HA 0.731 5.192 4.470 -0.015 0.000 0.271 153 S C -0.685 173.981 174.600 0.110 0.000 1.134 153 S CA -0.877 57.402 58.200 0.131 0.000 0.897 153 S CB 2.345 65.589 63.200 0.073 0.000 1.094 153 S HN 0.183 nan 8.310 nan 0.000 0.473 154 I N -1.395 119.239 120.570 0.106 0.000 2.969 154 I HA 1.033 5.194 4.170 -0.015 0.000 0.307 154 I C -0.787 175.391 176.117 0.102 0.000 1.149 154 I CA -1.459 59.889 61.300 0.079 0.000 1.008 154 I CB 1.844 39.862 38.000 0.029 0.000 1.232 154 I HN 1.024 nan 8.210 nan 0.000 0.435 155 A N 2.648 125.543 122.820 0.126 0.000 2.574 155 A HA 0.739 5.050 4.320 -0.015 0.000 0.297 155 A C -2.009 175.745 177.584 0.284 0.000 1.062 155 A CA -0.431 51.754 52.037 0.247 0.000 0.686 155 A CB 1.116 20.316 19.000 0.333 0.000 1.285 155 A HN 0.651 nan 8.150 nan 0.000 0.403 156 Y N 1.347 121.819 120.300 0.286 0.000 2.310 156 Y HA 0.444 4.986 4.550 -0.014 0.000 0.326 156 Y C 1.367 177.229 175.900 -0.063 0.000 1.151 156 Y CA 0.307 58.486 58.100 0.133 0.000 1.195 156 Y CB 1.663 40.187 38.460 0.107 0.000 1.210 156 Y HN 0.736 nan 8.280 nan 0.000 0.483 157 S N 3.349 118.820 115.700 -0.381 0.000 2.510 157 S HA 0.129 4.590 4.470 -0.015 0.000 0.279 157 S C -2.119 172.375 174.600 -0.176 0.000 1.284 157 S CA -1.143 56.620 58.200 -0.728 0.000 1.059 157 S CB 1.183 63.865 63.200 -0.862 0.000 0.901 157 S HN 0.463 nan 8.310 nan 0.000 0.491 158 P HA -0.147 nan 4.420 nan 0.000 0.218 158 P C 0.847 178.124 177.300 -0.038 0.000 1.146 158 P CA 1.342 64.439 63.100 -0.004 0.000 0.813 158 P CB -0.116 31.599 31.700 0.025 0.000 0.778 159 D N -1.660 118.694 120.400 -0.076 0.000 2.363 159 D HA 0.032 4.663 4.640 -0.015 0.000 0.226 159 D C 1.379 177.615 176.300 -0.106 0.000 1.020 159 D CA 0.698 54.649 54.000 -0.082 0.000 0.892 159 D CB -1.196 39.552 40.800 -0.086 0.000 0.900 159 D HN 0.198 nan 8.370 nan 0.000 0.531 160 G N 0.565 109.304 108.800 -0.101 0.000 2.153 160 G HA2 -0.388 3.563 3.960 -0.015 0.000 0.252 160 G HA3 -0.388 3.563 3.960 -0.015 0.000 0.252 160 G C 1.004 175.827 174.900 -0.128 0.000 0.994 160 G CA 0.681 45.734 45.100 -0.078 0.000 0.698 160 G HN 0.477 nan 8.290 nan 0.000 0.521 161 K N -1.585 118.645 120.400 -0.284 0.000 2.168 161 K HA 0.252 4.563 4.320 -0.015 0.000 0.201 161 K C 0.342 176.616 176.600 -0.543 0.000 1.049 161 K CA 0.814 56.770 56.287 -0.552 0.000 0.974 161 K CB 0.321 32.222 32.500 -0.999 0.000 0.792 161 K HN 0.425 nan 8.250 nan 0.000 0.463 162 Y N -0.064 120.206 120.300 -0.050 0.000 2.562 162 Y HA 0.498 5.044 4.550 -0.006 0.000 0.343 162 Y C -0.612 175.301 175.900 0.022 0.000 1.025 162 Y CA -1.291 56.808 58.100 -0.002 0.000 1.082 162 Y CB 1.384 39.830 38.460 -0.023 0.000 1.264 162 Y HN -0.166 nan 8.280 nan 0.000 0.478 163 L N 1.784 123.207 121.223 0.333 0.000 2.386 163 L HA 0.971 5.303 4.340 -0.015 0.000 0.271 163 L C -1.120 175.983 176.870 0.388 0.000 0.993 163 L CA -0.620 54.353 54.840 0.223 0.000 0.819 163 L CB 1.465 43.510 42.059 -0.024 0.000 1.294 163 L HN 0.798 nan 8.230 nan 0.000 0.414 164 A N 2.765 125.825 122.820 0.401 0.000 2.350 164 A HA 0.817 5.129 4.320 -0.015 0.000 0.324 164 A C -0.701 176.978 177.584 0.158 0.000 1.118 164 A CA -0.271 51.927 52.037 0.268 0.000 0.783 164 A CB 1.607 20.680 19.000 0.121 0.000 1.236 164 A HN 0.721 nan 8.150 nan 0.000 0.457 165 S N 0.909 116.685 115.700 0.128 0.000 2.536 165 S HA 0.835 5.297 4.470 -0.015 0.000 0.298 165 S C -0.089 174.534 174.600 0.039 0.000 1.083 165 S CA -0.132 58.131 58.200 0.105 0.000 0.995 165 S CB 1.719 65.023 63.200 0.173 0.000 1.058 165 S HN 1.657 nan 8.310 nan 0.000 0.488 166 G N 0.535 109.355 108.800 0.033 0.000 2.470 166 G HA2 0.689 4.640 3.960 -0.015 0.000 0.320 166 G HA3 0.689 4.640 3.960 -0.015 0.000 0.320 166 G C -0.228 174.672 174.900 0.000 0.000 1.245 166 G CA -0.680 44.418 45.100 -0.003 0.000 0.935 166 G HN 1.118 nan 8.290 nan 0.000 0.476 167 A N 2.136 124.947 122.820 -0.015 0.000 2.242 167 A HA 0.617 4.929 4.320 -0.015 0.000 0.304 167 A C 1.364 178.897 177.584 -0.085 0.000 1.100 167 A CA -0.758 51.269 52.037 -0.018 0.000 0.860 167 A CB 0.765 19.764 19.000 -0.002 0.000 1.168 167 A HN 0.886 nan 8.150 nan 0.000 0.503 168 I N -0.684 119.823 120.570 -0.105 0.000 2.439 168 I HA -0.121 4.040 4.170 -0.015 0.000 0.251 168 I C 1.303 177.337 176.117 -0.138 0.000 1.139 168 I CA 1.881 63.067 61.300 -0.189 0.000 1.438 168 I CB -0.026 37.841 38.000 -0.222 0.000 1.085 168 I HN 0.790 nan 8.210 nan 0.000 0.427 169 D N -0.136 120.218 120.400 -0.077 0.000 2.328 169 D HA 0.102 4.733 4.640 -0.015 0.000 0.221 169 D C 1.457 177.738 176.300 -0.032 0.000 1.072 169 D CA 0.700 54.669 54.000 -0.052 0.000 0.850 169 D CB 0.120 40.902 40.800 -0.030 0.000 0.922 169 D HN 0.411 nan 8.370 nan 0.000 0.516 170 G N 0.285 109.063 108.800 -0.036 0.000 2.176 170 G HA2 -0.235 3.716 3.960 -0.015 0.000 0.253 170 G HA3 -0.235 3.716 3.960 -0.015 0.000 0.253 170 G C 0.107 175.025 174.900 0.029 0.000 0.979 170 G CA 0.100 45.208 45.100 0.013 0.000 0.641 170 G HN 0.340 nan 8.290 nan 0.000 0.530 171 I N 1.473 122.040 120.570 -0.005 0.000 2.529 171 I HA 0.393 4.555 4.170 -0.015 0.000 0.284 171 I C 0.956 177.050 176.117 -0.039 0.000 1.082 171 I CA -0.554 60.733 61.300 -0.022 0.000 1.406 171 I CB 0.816 38.801 38.000 -0.024 0.000 1.405 171 I HN 0.052 nan 8.210 nan 0.000 0.548 172 I N 6.762 127.282 120.570 -0.084 0.000 2.412 172 I HA 0.323 4.484 4.170 -0.015 0.000 0.296 172 I C 0.161 176.193 176.117 -0.141 0.000 0.987 172 I CA -0.447 60.777 61.300 -0.126 0.000 1.180 172 I CB 1.191 39.042 38.000 -0.249 0.000 1.340 172 I HN 0.496 nan 8.210 nan 0.000 0.455 173 N N 6.692 125.322 118.700 -0.117 0.000 2.284 173 N HA 0.527 5.258 4.740 -0.015 0.000 0.300 173 N C -1.268 174.126 175.510 -0.193 0.000 1.047 173 N CA -0.599 52.327 53.050 -0.206 0.000 0.821 173 N CB 2.841 41.174 38.487 -0.258 0.000 1.337 173 N HN 0.275 nan 8.380 nan 0.000 0.482 174 I N 2.647 123.062 120.570 -0.260 0.000 2.389 174 I HA 0.406 4.568 4.170 -0.015 0.000 0.288 174 I C -0.581 175.410 176.117 -0.209 0.000 0.999 174 I CA -0.360 60.883 61.300 -0.096 0.000 1.129 174 I CB 0.419 38.404 38.000 -0.024 0.000 1.288 174 I HN 0.318 nan 8.210 nan 0.000 0.444 175 F N 3.264 123.285 119.950 0.118 0.000 2.458 175 F HA 0.296 4.820 4.527 -0.006 0.000 0.330 175 F C 0.850 176.777 175.800 0.211 0.000 1.082 175 F CA -0.631 57.437 58.000 0.113 0.000 0.995 175 F CB 1.076 40.127 39.000 0.085 0.000 1.170 175 F HN 0.356 nan 8.300 nan 0.000 0.478 176 D N 2.472 123.086 120.400 0.356 0.000 2.336 176 D HA 0.207 4.838 4.640 -0.015 0.000 0.249 176 D C 1.119 177.535 176.300 0.193 0.000 1.213 176 D CA 0.113 54.278 54.000 0.275 0.000 0.870 176 D CB 1.028 41.929 40.800 0.169 0.000 1.076 176 D HN 0.545 nan 8.370 nan 0.000 0.483 177 I N 3.908 124.566 120.570 0.147 0.000 2.286 177 I HA -0.125 4.037 4.170 -0.015 0.000 0.248 177 I C 2.219 178.362 176.117 0.043 0.000 1.115 177 I CA 1.987 63.364 61.300 0.129 0.000 1.392 177 I CB -1.318 36.772 38.000 0.150 0.000 1.065 177 I HN 0.651 nan 8.210 nan 0.000 0.418 178 A N 0.307 123.127 122.820 -0.000 0.000 1.827 178 A HA -0.083 4.229 4.320 -0.015 0.000 0.215 178 A C 2.660 180.205 177.584 -0.065 0.000 1.212 178 A CA 3.447 55.462 52.037 -0.037 0.000 0.624 178 A CB -1.602 17.375 19.000 -0.039 0.000 0.853 178 A HN 1.050 nan 8.150 nan 0.000 0.450 179 T N -2.571 111.963 114.554 -0.034 0.000 2.833 179 T HA 0.298 4.639 4.350 -0.015 0.000 0.269 179 T C 2.226 176.895 174.700 -0.052 0.000 1.054 179 T CA 2.525 64.600 62.100 -0.040 0.000 1.135 179 T CB -0.658 68.206 68.868 -0.007 0.000 0.869 179 T HN 2.022 nan 8.240 nan 0.000 0.466 180 G N -0.555 108.241 108.800 -0.007 0.000 2.176 180 G HA2 0.197 4.149 3.960 -0.015 0.000 0.253 180 G HA3 0.197 4.149 3.960 -0.015 0.000 0.253 180 G C 0.385 175.372 174.900 0.145 0.000 0.979 180 G CA 1.092 46.203 45.100 0.019 0.000 0.641 180 G HN 1.258 nan 8.290 nan 0.000 0.530 181 K N -0.110 120.373 120.400 0.138 0.000 2.202 181 K HA 0.800 5.111 4.320 -0.015 0.000 0.264 181 K C 0.303 177.025 176.600 0.204 0.000 1.010 181 K CA -0.116 56.257 56.287 0.143 0.000 0.940 181 K CB 0.835 33.365 32.500 0.051 0.000 0.983 181 K HN 1.153 nan 8.250 nan 0.000 0.475 182 L N 2.781 124.063 121.223 0.098 0.000 2.361 182 L HA 0.274 4.606 4.340 -0.015 0.000 0.278 182 L C 0.850 177.584 176.870 -0.226 0.000 1.113 182 L CA -0.052 54.655 54.840 -0.221 0.000 0.849 182 L CB 0.191 42.098 42.059 -0.253 0.000 1.155 182 L HN 0.793 nan 8.230 nan 0.000 0.452 183 L N 3.872 124.908 121.223 -0.312 0.000 2.269 183 L HA 0.231 4.562 4.340 -0.015 0.000 0.200 183 L C -0.037 176.416 176.870 -0.696 0.000 1.069 183 L CA -0.001 54.574 54.840 -0.442 0.000 0.804 183 L CB 0.002 41.820 42.059 -0.401 0.000 0.987 183 L HN 0.644 nan 8.230 nan 0.000 0.468 184 H N -1.676 117.273 119.070 -0.202 0.000 2.930 184 H HA 0.424 4.972 4.556 -0.013 0.000 0.371 184 H C -1.110 174.082 175.328 -0.226 0.000 1.169 184 H CA -0.566 55.371 56.048 -0.184 0.000 1.157 184 H CB 1.917 31.576 29.762 -0.173 0.000 1.789 184 H HN -0.235 nan 8.280 nan 0.000 0.547 185 T N 3.483 118.009 114.554 -0.047 0.000 2.840 185 T HA 0.441 4.783 4.350 -0.015 0.000 0.287 185 T C -0.684 173.968 174.700 -0.080 0.000 0.991 185 T CA -0.751 61.291 62.100 -0.097 0.000 0.964 185 T CB 0.593 69.406 68.868 -0.093 0.000 0.954 185 T HN 0.241 nan 8.240 nan 0.000 0.438 186 L N 2.184 123.333 121.223 -0.122 0.000 2.341 186 L HA 0.601 4.932 4.340 -0.015 0.000 0.278 186 L C 1.635 178.453 176.870 -0.088 0.000 1.005 186 L CA -0.953 53.812 54.840 -0.126 0.000 0.818 186 L CB 1.142 43.039 42.059 -0.269 0.000 1.259 186 L HN 0.844 nan 8.230 nan 0.000 0.418 187 E N 2.744 122.916 120.200 -0.047 0.000 2.331 187 E HA 0.076 4.417 4.350 -0.015 0.000 0.199 187 E C 1.440 178.027 176.600 -0.021 0.000 1.008 187 E CA 1.100 57.482 56.400 -0.030 0.000 0.843 187 E CB -0.610 29.075 29.700 -0.025 0.000 0.761 187 E HN 1.065 nan 8.360 nan 0.000 0.507 188 G N 0.238 109.028 108.800 -0.016 0.000 2.660 188 G HA2 -0.316 3.635 3.960 -0.015 0.000 0.321 188 G HA3 -0.316 3.635 3.960 -0.015 0.000 0.321 188 G C 0.534 175.386 174.900 -0.080 0.000 1.246 188 G CA 0.687 45.793 45.100 0.010 0.000 1.000 188 G HN 0.780 nan 8.290 nan 0.000 0.550 189 H N -0.193 118.882 119.070 0.007 0.000 2.649 189 H HA 0.580 5.130 4.556 -0.010 0.000 0.337 189 H C 1.316 176.638 175.328 -0.010 0.000 1.282 189 H CA -0.188 55.864 56.048 0.006 0.000 1.333 189 H CB 1.626 31.395 29.762 0.011 0.000 1.787 189 H HN 0.732 nan 8.280 nan 0.000 0.632 190 A N 0.517 123.420 122.820 0.139 0.000 2.169 190 A HA 0.175 4.486 4.320 -0.015 0.000 0.210 190 A C 0.731 178.329 177.584 0.024 0.000 1.168 190 A CA 0.512 52.585 52.037 0.060 0.000 0.813 190 A CB 0.292 19.325 19.000 0.055 0.000 0.861 190 A HN 0.450 nan 8.150 nan 0.000 0.481 191 M N -0.913 118.697 119.600 0.016 0.000 2.819 191 M HA 0.389 4.861 4.480 -0.015 0.000 0.300 191 M C -2.743 173.461 176.300 -0.159 0.000 1.237 191 M CA -2.242 53.006 55.300 -0.087 0.000 0.813 191 M CB 1.198 33.736 32.600 -0.103 0.000 1.755 191 M HN -0.253 nan 8.290 nan 0.000 0.484 192 P HA 0.124 nan 4.420 nan 0.000 0.267 192 P C -1.046 176.070 177.300 -0.306 0.000 1.201 192 P CA 0.439 63.356 63.100 -0.305 0.000 0.775 192 P CB 0.250 31.691 31.700 -0.432 0.000 0.854 193 I N 3.250 123.673 120.570 -0.245 0.000 2.405 193 I HA 0.285 4.446 4.170 -0.015 0.000 0.280 193 I C 1.215 177.241 176.117 -0.152 0.000 1.027 193 I CA -0.269 60.892 61.300 -0.231 0.000 1.161 193 I CB 1.135 39.032 38.000 -0.171 0.000 1.300 193 I HN 0.225 nan 8.210 nan 0.000 0.463 194 R N 2.448 122.866 120.500 -0.137 0.000 2.317 194 R HA 0.211 4.543 4.340 -0.015 0.000 0.208 194 R C 0.285 176.598 176.300 0.021 0.000 0.914 194 R CA 0.107 56.183 56.100 -0.040 0.000 1.060 194 R CB 0.446 30.736 30.300 -0.016 0.000 1.015 194 R HN 0.492 nan 8.270 nan 0.000 0.498 195 S N 0.475 116.169 115.700 -0.009 0.000 2.563 195 S HA 0.487 4.949 4.470 -0.015 0.000 0.279 195 S C -1.853 172.747 174.600 -0.001 0.000 1.155 195 S CA -0.945 57.271 58.200 0.026 0.000 0.928 195 S CB 0.786 64.015 63.200 0.049 0.000 1.107 195 S HN 0.112 nan 8.310 nan 0.000 0.462 196 L N 1.324 122.558 121.223 0.019 0.000 2.341 196 L HA 1.040 5.371 4.340 -0.015 0.000 0.254 196 L C -0.258 176.631 176.870 0.033 0.000 1.040 196 L CA -0.666 54.167 54.840 -0.011 0.000 0.837 196 L CB 0.985 43.009 42.059 -0.059 0.000 1.425 196 L HN 0.638 nan 8.230 nan 0.000 0.414 197 T N -0.458 114.099 114.554 0.004 0.000 2.957 197 T HA 0.676 5.017 4.350 -0.015 0.000 0.336 197 T C -1.541 173.191 174.700 0.052 0.000 1.462 197 T CA -0.273 61.900 62.100 0.121 0.000 1.073 197 T CB 0.437 69.454 68.868 0.248 0.000 1.319 197 T HN 0.396 nan 8.240 nan 0.000 0.485 198 F N 2.931 122.962 119.950 0.136 0.000 2.382 198 F HA 0.496 5.013 4.527 -0.016 0.000 0.331 198 F C 1.524 177.248 175.800 -0.127 0.000 1.121 198 F CA -0.236 57.790 58.000 0.044 0.000 1.183 198 F CB 1.197 40.239 39.000 0.070 0.000 1.207 198 F HN 0.622 nan 8.300 nan 0.000 0.555 199 S N 2.103 117.625 115.700 -0.297 0.000 2.585 199 S HA 0.208 4.669 4.470 -0.015 0.000 0.273 199 S C -2.005 172.411 174.600 -0.307 0.000 1.339 199 S CA -1.094 56.527 58.200 -0.965 0.000 1.028 199 S CB 1.155 63.674 63.200 -1.135 0.000 0.906 199 S HN 0.369 nan 8.310 nan 0.000 0.528 200 P HA -0.194 nan 4.420 nan 0.000 0.218 200 P C 0.758 178.035 177.300 -0.039 0.000 1.152 200 P CA 1.797 64.864 63.100 -0.055 0.000 0.857 200 P CB -0.180 31.509 31.700 -0.017 0.000 0.787 201 D N -2.581 117.782 120.400 -0.062 0.000 2.340 201 D HA 0.017 4.648 4.640 -0.015 0.000 0.220 201 D C 0.202 176.508 176.300 0.009 0.000 1.039 201 D CA 0.253 54.243 54.000 -0.018 0.000 0.866 201 D CB -0.833 39.961 40.800 -0.009 0.000 0.913 201 D HN -0.061 nan 8.370 nan 0.000 0.523 202 S N -2.543 113.171 115.700 0.022 0.000 3.476 202 S HA -0.265 4.196 4.470 -0.015 0.000 0.309 202 S C 1.356 176.064 174.600 0.179 0.000 1.222 202 S CA 1.211 59.472 58.200 0.102 0.000 0.922 202 S CB -2.308 60.905 63.200 0.022 0.000 1.023 202 S HN 0.788 nan 8.310 nan 0.000 0.591 203 Q N -0.545 119.323 119.800 0.113 0.000 2.396 203 Q HA 0.630 4.962 4.340 -0.015 0.000 0.220 203 Q C 0.667 176.732 176.000 0.109 0.000 0.900 203 Q CA 1.064 56.931 55.803 0.108 0.000 0.925 203 Q CB 0.163 28.938 28.738 0.062 0.000 1.065 203 Q HN 0.715 nan 8.270 nan 0.000 0.535 204 L N 0.492 121.760 121.223 0.074 0.000 2.334 204 L HA 0.750 5.082 4.340 -0.015 0.000 0.273 204 L C -0.847 176.042 176.870 0.031 0.000 1.013 204 L CA -1.241 53.639 54.840 0.066 0.000 0.816 204 L CB 2.029 44.139 42.059 0.085 0.000 1.278 204 L HN 0.356 nan 8.230 nan 0.000 0.431 205 L N 2.919 124.124 121.223 -0.029 0.000 2.376 205 L HA 0.649 4.981 4.340 -0.015 0.000 0.275 205 L C -0.980 175.871 176.870 -0.032 0.000 0.987 205 L CA -0.289 54.409 54.840 -0.237 0.000 0.828 205 L CB 1.879 43.659 42.059 -0.464 0.000 1.249 205 L HN 0.258 nan 8.230 nan 0.000 0.409 206 V N 3.401 123.285 119.914 -0.051 0.000 2.495 206 V HA 0.752 4.863 4.120 -0.015 0.000 0.298 206 V C 0.009 176.050 176.094 -0.087 0.000 1.031 206 V CA -0.220 62.020 62.300 -0.100 0.000 0.871 206 V CB 1.988 33.604 31.823 -0.344 0.000 0.988 206 V HN 0.883 nan 8.190 nan 0.000 0.432 207 T N 1.575 116.126 114.554 -0.005 0.000 2.876 207 T HA 0.866 5.208 4.350 -0.015 0.000 0.289 207 T C -0.558 174.152 174.700 0.018 0.000 1.014 207 T CA -0.536 61.590 62.100 0.043 0.000 0.986 207 T CB 1.917 70.903 68.868 0.196 0.000 1.021 207 T HN 1.065 nan 8.240 nan 0.000 0.458 208 A N 2.041 124.809 122.820 -0.087 0.000 2.331 208 A HA 0.843 5.155 4.320 -0.015 0.000 0.320 208 A C 0.044 177.450 177.584 -0.298 0.000 1.138 208 A CA -0.780 51.181 52.037 -0.126 0.000 0.790 208 A CB 1.522 20.490 19.000 -0.053 0.000 1.206 208 A HN 1.167 nan 8.150 nan 0.000 0.470 209 S N 0.636 116.121 115.700 -0.359 0.000 2.599 209 S HA 0.452 4.913 4.470 -0.015 0.000 0.287 209 S C -0.024 174.447 174.600 -0.216 0.000 1.105 209 S CA -0.499 57.446 58.200 -0.425 0.000 0.899 209 S CB 1.320 64.054 63.200 -0.776 0.000 1.100 209 S HN 0.568 nan 8.310 nan 0.000 0.482 210 D N 1.720 121.927 120.400 -0.323 0.000 2.228 210 D HA -0.113 4.518 4.640 -0.015 0.000 0.203 210 D C 1.308 177.591 176.300 -0.028 0.000 0.988 210 D CA 1.673 55.434 54.000 -0.399 0.000 0.864 210 D CB -0.274 39.948 40.800 -0.963 0.000 0.928 210 D HN 0.806 nan 8.370 nan 0.000 0.469 211 D N -0.774 119.624 120.400 -0.003 0.000 2.384 211 D HA -0.023 4.608 4.640 -0.015 0.000 0.222 211 D C 1.589 177.904 176.300 0.025 0.000 0.976 211 D CA 1.173 55.234 54.000 0.102 0.000 0.915 211 D CB -0.407 40.533 40.800 0.234 0.000 0.896 211 D HN 0.275 nan 8.370 nan 0.000 0.523 212 G N -1.491 107.324 108.800 0.025 0.000 2.176 212 G HA2 -0.251 3.700 3.960 -0.015 0.000 0.232 212 G HA3 -0.251 3.700 3.960 -0.015 0.000 0.232 212 G C -0.136 174.725 174.900 -0.065 0.000 0.986 212 G CA 0.041 45.115 45.100 -0.044 0.000 0.643 212 G HN 0.424 nan 8.290 nan 0.000 0.522 213 Y N -0.140 120.245 120.300 0.142 0.000 2.453 213 Y HA 0.741 5.286 4.550 -0.008 0.000 0.326 213 Y C 0.924 176.905 175.900 0.134 0.000 1.186 213 Y CA -1.083 57.097 58.100 0.133 0.000 1.200 213 Y CB 1.330 39.870 38.460 0.133 0.000 1.247 213 Y HN 0.076 nan 8.280 nan 0.000 0.482 214 I N 2.463 123.159 120.570 0.210 0.000 2.404 214 I HA 0.374 4.535 4.170 -0.015 0.000 0.293 214 I C -0.755 175.372 176.117 0.016 0.000 0.992 214 I CA -0.827 60.509 61.300 0.060 0.000 1.149 214 I CB 1.509 39.412 38.000 -0.162 0.000 1.315 214 I HN 0.438 nan 8.210 nan 0.000 0.446 215 K N 6.453 126.877 120.400 0.041 0.000 2.259 215 K HA 0.683 4.994 4.320 -0.015 0.000 0.252 215 K C -1.075 175.421 176.600 -0.173 0.000 0.936 215 K CA -0.692 55.514 56.287 -0.135 0.000 0.810 215 K CB 2.695 35.078 32.500 -0.195 0.000 1.143 215 K HN 0.465 nan 8.250 nan 0.000 0.427 216 I N 3.049 123.433 120.570 -0.309 0.000 2.378 216 I HA 0.311 4.472 4.170 -0.015 0.000 0.291 216 I C -1.025 174.861 176.117 -0.385 0.000 0.992 216 I CA -0.872 60.303 61.300 -0.208 0.000 1.154 216 I CB 0.898 38.838 38.000 -0.099 0.000 1.315 216 I HN 0.469 nan 8.210 nan 0.000 0.448 217 Y N 2.980 123.231 120.300 -0.082 0.000 2.429 217 Y HA 0.272 4.805 4.550 -0.030 0.000 0.342 217 Y C 0.027 175.895 175.900 -0.053 0.000 1.004 217 Y CA -0.827 57.221 58.100 -0.087 0.000 1.075 217 Y CB 1.453 39.837 38.460 -0.127 0.000 1.214 217 Y HN 0.461 nan 8.280 nan 0.000 0.455 218 D N 1.321 121.779 120.400 0.097 0.000 2.343 218 D HA 0.139 4.770 4.640 -0.015 0.000 0.255 218 D C 0.496 176.833 176.300 0.061 0.000 1.187 218 D CA 0.234 54.287 54.000 0.088 0.000 0.875 218 D CB 1.519 42.388 40.800 0.115 0.000 1.136 218 D HN 0.356 nan 8.370 nan 0.000 0.469 219 V N 3.577 123.522 119.914 0.051 0.000 2.379 219 V HA -0.188 3.923 4.120 -0.015 0.000 0.245 219 V C 2.629 178.676 176.094 -0.078 0.000 1.044 219 V CA 2.480 64.780 62.300 0.000 0.000 1.036 219 V CB -1.097 30.797 31.823 0.119 0.000 0.664 219 V HN 0.758 nan 8.190 nan 0.000 0.453 220 Q N -0.332 119.434 119.800 -0.056 0.000 2.020 220 Q HA -0.304 4.028 4.340 -0.015 0.000 0.202 220 Q C 1.868 177.735 176.000 -0.222 0.000 0.982 220 Q CA 2.479 58.196 55.803 -0.143 0.000 0.838 220 Q CB -1.055 27.547 28.738 -0.226 0.000 0.899 220 Q HN 0.889 nan 8.270 nan 0.000 0.423 221 H N -0.968 118.076 119.070 -0.043 0.000 2.548 221 H HA 0.550 5.096 4.556 -0.016 0.000 0.268 221 H C 1.450 176.661 175.328 -0.195 0.000 0.975 221 H CA 0.498 56.501 56.048 -0.075 0.000 1.195 221 H CB 0.444 30.180 29.762 -0.043 0.000 1.397 221 H HN 0.770 nan 8.280 nan 0.000 0.572 222 A N 1.361 124.080 122.820 -0.169 0.000 2.832 222 A HA -0.270 4.041 4.320 -0.015 0.000 0.280 222 A C 0.175 177.678 177.584 -0.135 0.000 1.464 222 A CA 0.802 52.627 52.037 -0.353 0.000 0.804 222 A CB -2.419 15.875 19.000 -1.177 0.000 1.020 222 A HN 0.719 nan 8.150 nan 0.000 0.563 223 N N -1.271 117.439 118.700 0.017 0.000 2.457 223 N HA 0.659 5.391 4.740 -0.015 0.000 0.290 223 N C -0.570 174.977 175.510 0.062 0.000 1.232 223 N CA -1.260 51.818 53.050 0.047 0.000 0.852 223 N CB 0.647 39.127 38.487 -0.012 0.000 1.313 223 N HN 0.598 nan 8.380 nan 0.000 0.522 224 L N 0.612 121.801 121.223 -0.056 0.000 2.342 224 L HA 0.495 4.826 4.340 -0.015 0.000 0.285 224 L C 0.987 177.700 176.870 -0.261 0.000 1.095 224 L CA -0.036 54.600 54.840 -0.339 0.000 0.843 224 L CB -0.238 41.627 42.059 -0.323 0.000 1.201 224 L HN 0.801 nan 8.230 nan 0.000 0.445 225 A N 3.807 126.467 122.820 -0.267 0.000 2.072 225 A HA 0.584 4.895 4.320 -0.015 0.000 0.216 225 A C 0.969 178.456 177.584 -0.160 0.000 1.156 225 A CA 0.851 52.795 52.037 -0.155 0.000 0.701 225 A CB -0.435 18.512 19.000 -0.090 0.000 0.816 225 A HN 0.918 nan 8.150 nan 0.000 0.458 226 G N -2.859 105.798 108.800 -0.239 0.000 2.387 226 G HA2 0.457 4.409 3.960 -0.015 0.000 0.294 226 G HA3 0.457 4.409 3.960 -0.015 0.000 0.294 226 G C -1.235 173.518 174.900 -0.245 0.000 1.509 226 G CA -0.134 44.851 45.100 -0.191 0.000 0.806 226 G HN 0.114 nan 8.290 nan 0.000 0.546 227 T N 1.515 115.951 114.554 -0.197 0.000 2.847 227 T HA 0.547 4.888 4.350 -0.015 0.000 0.291 227 T C -0.048 174.596 174.700 -0.094 0.000 0.998 227 T CA -0.384 61.592 62.100 -0.207 0.000 0.967 227 T CB 0.897 69.570 68.868 -0.325 0.000 0.954 227 T HN 0.473 nan 8.240 nan 0.000 0.441 228 L N 2.895 124.082 121.223 -0.059 0.000 2.275 228 L HA 0.569 4.901 4.340 -0.015 0.000 0.288 228 L C 0.399 177.358 176.870 0.149 0.000 1.046 228 L CA -0.712 54.103 54.840 -0.042 0.000 0.805 228 L CB 1.208 43.029 42.059 -0.398 0.000 1.193 228 L HN 0.566 nan 8.230 nan 0.000 0.426 229 S N 1.085 116.930 115.700 0.242 0.000 2.608 229 S HA 0.814 5.276 4.470 -0.015 0.000 0.291 229 S C 0.752 175.511 174.600 0.264 0.000 1.146 229 S CA 0.116 58.477 58.200 0.269 0.000 1.043 229 S CB 1.977 65.342 63.200 0.275 0.000 1.037 229 S HN 0.967 nan 8.310 nan 0.000 0.520 230 G N 0.367 109.269 108.800 0.169 0.000 3.724 230 G HA2 -0.026 3.926 3.960 -0.015 0.000 0.212 230 G HA3 -0.026 3.926 3.960 -0.015 0.000 0.212 230 G C -0.402 174.479 174.900 -0.033 0.000 0.928 230 G CA -0.462 44.705 45.100 0.113 0.000 0.879 230 G HN 0.636 nan 8.290 nan 0.000 0.424 231 H N 0.704 119.861 119.070 0.144 0.000 2.487 231 H HA 0.652 5.198 4.556 -0.015 0.000 0.333 231 H C 1.101 176.428 175.328 -0.001 0.000 1.114 231 H CA 0.395 56.487 56.048 0.074 0.000 1.310 231 H CB 1.934 31.749 29.762 0.089 0.000 1.462 231 H HN 0.240 nan 8.280 nan 0.000 0.516 232 A N 2.418 125.324 122.820 0.144 0.000 2.218 232 A HA 0.119 4.430 4.320 -0.015 0.000 0.209 232 A C 1.177 178.767 177.584 0.010 0.000 1.168 232 A CA 0.626 52.690 52.037 0.045 0.000 0.804 232 A CB 0.383 19.406 19.000 0.038 0.000 0.834 232 A HN 0.503 nan 8.150 nan 0.000 0.482 233 S N -2.336 113.375 115.700 0.018 0.000 2.973 233 S HA 0.521 4.982 4.470 -0.015 0.000 0.317 233 S C -1.687 172.950 174.600 0.062 0.000 1.196 233 S CA -0.763 57.419 58.200 -0.031 0.000 0.894 233 S CB 0.066 63.157 63.200 -0.182 0.000 1.292 233 S HN 0.324 nan 8.310 nan 0.000 0.614 234 W N 2.268 123.482 121.300 -0.144 0.000 2.314 234 W HA 0.266 4.918 4.660 -0.013 0.000 0.339 234 W C -0.175 176.205 176.519 -0.233 0.000 1.293 234 W CA -0.832 56.407 57.345 -0.176 0.000 1.288 234 W CB -0.863 28.471 29.460 -0.210 0.000 1.186 234 W HN 0.267 nan 8.180 nan 0.000 0.566 235 V N 6.074 126.004 119.914 0.028 0.000 2.385 235 V HA 0.100 4.211 4.120 -0.015 0.000 0.269 235 V C 0.929 176.980 176.094 -0.073 0.000 1.043 235 V CA -0.349 61.904 62.300 -0.078 0.000 0.906 235 V CB 0.716 32.538 31.823 -0.002 0.000 0.995 235 V HN 0.523 nan 8.190 nan 0.000 0.467 236 L N 3.281 124.439 121.223 -0.108 0.000 2.515 236 L HA 0.383 4.714 4.340 -0.015 0.000 0.223 236 L C 0.849 177.733 176.870 0.023 0.000 1.079 236 L CA 0.518 55.312 54.840 -0.077 0.000 0.857 236 L CB 0.191 42.100 42.059 -0.251 0.000 1.050 236 L HN 0.689 nan 8.230 nan 0.000 0.476 237 N N -0.195 118.521 118.700 0.027 0.000 2.431 237 N HA 0.398 5.129 4.740 -0.015 0.000 0.275 237 N C -1.592 173.983 175.510 0.108 0.000 1.091 237 N CA -0.213 52.888 53.050 0.085 0.000 0.922 237 N CB 3.270 41.825 38.487 0.114 0.000 1.666 237 N HN -0.198 nan 8.380 nan 0.000 0.484 238 V N -0.711 119.272 119.914 0.116 0.000 2.876 238 V HA 1.038 5.149 4.120 -0.015 0.000 0.312 238 V C -0.716 175.490 176.094 0.187 0.000 1.085 238 V CA -0.784 61.600 62.300 0.141 0.000 0.945 238 V CB 1.378 33.197 31.823 -0.006 0.000 1.017 238 V HN 0.807 nan 8.190 nan 0.000 0.428 239 A N 2.667 125.646 122.820 0.266 0.000 2.513 239 A HA 0.801 5.113 4.320 -0.015 0.000 0.296 239 A C -1.376 176.498 177.584 0.483 0.000 1.052 239 A CA -0.380 51.868 52.037 0.352 0.000 0.714 239 A CB 1.247 20.444 19.000 0.329 0.000 1.279 239 A HN 0.799 nan 8.150 nan 0.000 0.397 240 F N 1.100 121.288 119.950 0.398 0.000 2.389 240 F HA 0.415 4.932 4.527 -0.017 0.000 0.337 240 F C 1.114 177.095 175.800 0.301 0.000 1.112 240 F CA 0.233 58.468 58.000 0.391 0.000 1.192 240 F CB 1.119 40.267 39.000 0.247 0.000 1.185 240 F HN 0.716 nan 8.300 nan 0.000 0.552 241 C N 7.457 126.862 119.300 0.174 0.000 2.593 241 C HA 0.229 4.681 4.460 -0.015 0.000 0.409 241 C C -0.838 174.144 174.990 -0.013 0.000 1.304 241 C CA -1.630 57.075 59.018 -0.521 0.000 2.007 241 C CB 0.251 27.564 27.740 -0.711 0.000 2.614 241 C HN 0.655 nan 8.230 nan 0.000 0.585 242 P HA -0.135 nan 4.420 nan 0.000 0.221 242 P C 0.877 178.200 177.300 0.037 0.000 1.145 242 P CA 1.604 64.719 63.100 0.024 0.000 0.795 242 P CB -0.145 31.553 31.700 -0.003 0.000 0.775 243 D N -1.090 119.326 120.400 0.028 0.000 2.384 243 D HA -0.181 4.451 4.640 -0.015 0.000 0.222 243 D C 0.738 177.103 176.300 0.107 0.000 0.976 243 D CA 0.591 54.632 54.000 0.068 0.000 0.915 243 D CB -1.000 39.856 40.800 0.093 0.000 0.896 243 D HN 0.031 nan 8.370 nan 0.000 0.523 244 D N -1.917 118.582 120.400 0.165 0.000 3.028 244 D HA -0.159 4.472 4.640 -0.015 0.000 0.207 244 D C 0.575 177.039 176.300 0.274 0.000 1.100 244 D CA 1.614 55.725 54.000 0.184 0.000 0.995 244 D CB -1.304 39.536 40.800 0.067 0.000 1.108 244 D HN 0.413 nan 8.370 nan 0.000 0.421 245 T N -1.950 112.735 114.554 0.219 0.000 3.026 245 T HA 0.104 4.445 4.350 -0.015 0.000 0.245 245 T C 0.462 175.120 174.700 -0.069 0.000 1.004 245 T CA 0.252 62.379 62.100 0.045 0.000 1.069 245 T CB 0.521 69.307 68.868 -0.136 0.000 1.005 245 T HN 0.222 nan 8.240 nan 0.000 0.472 246 H N 0.422 119.598 119.070 0.176 0.000 2.567 246 H HA 0.610 5.157 4.556 -0.013 0.000 0.345 246 H C -0.801 174.572 175.328 0.075 0.000 1.169 246 H CA -0.974 55.130 56.048 0.093 0.000 1.227 246 H CB 1.033 30.850 29.762 0.091 0.000 1.607 246 H HN 0.282 nan 8.280 nan 0.000 0.534 247 F N -0.897 119.126 119.950 0.121 0.000 2.645 247 F HA 0.623 5.141 4.527 -0.014 0.000 0.310 247 F C -1.841 174.176 175.800 0.361 0.000 1.102 247 F CA -1.216 56.807 58.000 0.039 0.000 0.952 247 F CB 0.617 39.204 39.000 -0.688 0.000 1.326 247 F HN 0.442 nan 8.300 nan 0.000 0.456 248 V N 1.964 122.253 119.914 0.624 0.000 2.715 248 V HA 0.881 4.992 4.120 -0.015 0.000 0.310 248 V C -0.871 175.539 176.094 0.527 0.000 1.054 248 V CA 0.157 62.716 62.300 0.432 0.000 0.928 248 V CB 1.997 33.890 31.823 0.117 0.000 1.007 248 V HN 1.340 nan 8.190 nan 0.000 0.437 249 S N 3.637 119.645 115.700 0.513 0.000 2.570 249 S HA 0.879 5.341 4.470 -0.015 0.000 0.286 249 S C -0.700 174.080 174.600 0.299 0.000 1.099 249 S CA -0.179 58.295 58.200 0.455 0.000 0.913 249 S CB 1.919 65.525 63.200 0.678 0.000 1.085 249 S HN 1.553 nan 8.310 nan 0.000 0.480 250 S N 0.460 116.228 115.700 0.113 0.000 2.548 250 S HA 0.863 5.325 4.470 -0.015 0.000 0.286 250 S C -0.587 173.857 174.600 -0.261 0.000 1.098 250 S CA -0.627 57.548 58.200 -0.042 0.000 0.930 250 S CB 1.552 64.738 63.200 -0.024 0.000 1.070 250 S HN 1.244 nan 8.310 nan 0.000 0.480 251 S N 0.516 115.992 115.700 -0.373 0.000 2.661 251 S HA 0.586 5.047 4.470 -0.015 0.000 0.285 251 S C 0.692 175.085 174.600 -0.345 0.000 1.138 251 S CA -0.532 57.395 58.200 -0.455 0.000 0.855 251 S CB 1.461 64.170 63.200 -0.818 0.000 1.136 251 S HN 0.681 nan 8.310 nan 0.000 0.484 252 S N 1.270 116.769 115.700 -0.335 0.000 2.447 252 S HA -0.084 4.377 4.470 -0.015 0.000 0.233 252 S C 1.136 175.594 174.600 -0.237 0.000 1.006 252 S CA 1.439 59.420 58.200 -0.366 0.000 0.957 252 S CB -0.517 62.386 63.200 -0.495 0.000 0.773 252 S HN 0.854 nan 8.310 nan 0.000 0.507 253 D N 0.880 121.188 120.400 -0.154 0.000 2.371 253 D HA -0.066 4.565 4.640 -0.015 0.000 0.234 253 D C 0.470 176.786 176.300 0.027 0.000 1.049 253 D CA 0.353 54.330 54.000 -0.037 0.000 0.907 253 D CB -0.433 40.402 40.800 0.058 0.000 0.891 253 D HN 0.340 nan 8.370 nan 0.000 0.531 254 K N -1.731 118.660 120.400 -0.015 0.000 3.533 254 K HA -0.144 4.167 4.320 -0.015 0.000 0.289 254 K C -0.114 176.560 176.600 0.124 0.000 1.317 254 K CA 1.003 57.325 56.287 0.060 0.000 0.967 254 K CB -2.222 30.344 32.500 0.110 0.000 1.323 254 K HN 0.427 nan 8.250 nan 0.000 0.477 255 S N -0.158 115.587 115.700 0.075 0.000 2.578 255 S HA 0.746 5.207 4.470 -0.015 0.000 0.301 255 S C 0.046 174.683 174.600 0.061 0.000 1.091 255 S CA -0.840 57.364 58.200 0.008 0.000 1.032 255 S CB 2.609 65.738 63.200 -0.119 0.000 1.064 255 S HN 0.035 nan 8.310 nan 0.000 0.508 256 V N 2.136 122.081 119.914 0.052 0.000 2.459 256 V HA 0.552 4.663 4.120 -0.015 0.000 0.295 256 V C -0.234 175.861 176.094 0.001 0.000 1.029 256 V CA -0.650 61.728 62.300 0.129 0.000 0.874 256 V CB 1.534 33.509 31.823 0.253 0.000 0.985 256 V HN 0.909 nan 8.190 nan 0.000 0.438 257 K N 3.032 123.460 120.400 0.047 0.000 2.378 257 K HA 0.746 5.057 4.320 -0.015 0.000 0.252 257 K C -1.506 174.925 176.600 -0.281 0.000 0.931 257 K CA -0.735 55.391 56.287 -0.269 0.000 0.794 257 K CB 2.693 34.947 32.500 -0.410 0.000 1.181 257 K HN 0.414 nan 8.250 nan 0.000 0.425 258 V N 2.702 122.304 119.914 -0.519 0.000 2.435 258 V HA 0.417 4.528 4.120 -0.015 0.000 0.290 258 V C -1.154 174.597 176.094 -0.572 0.000 1.030 258 V CA -0.739 61.355 62.300 -0.343 0.000 0.881 258 V CB 0.753 32.413 31.823 -0.271 0.000 0.983 258 V HN 0.669 nan 8.190 nan 0.000 0.445 259 W N 1.848 122.913 121.300 -0.392 0.000 2.761 259 W HA 0.527 5.182 4.660 -0.010 0.000 0.340 259 W C -0.311 176.002 176.519 -0.343 0.000 1.072 259 W CA -0.586 56.431 57.345 -0.546 0.000 1.215 259 W CB 1.190 29.885 29.460 -1.276 0.000 1.420 259 W HN 0.404 nan 8.180 nan 0.000 0.519 260 D N 1.919 122.343 120.400 0.040 0.000 2.329 260 D HA 0.241 4.872 4.640 -0.015 0.000 0.232 260 D C 0.945 177.261 176.300 0.027 0.000 1.088 260 D CA -0.041 53.938 54.000 -0.036 0.000 0.835 260 D CB 1.824 42.616 40.800 -0.012 0.000 1.078 260 D HN 0.434 nan 8.370 nan 0.000 0.495 261 V N 3.966 123.914 119.914 0.057 0.000 2.626 261 V HA -0.034 4.077 4.120 -0.015 0.000 0.252 261 V C 1.931 178.102 176.094 0.130 0.000 1.067 261 V CA 2.285 64.704 62.300 0.199 0.000 1.081 261 V CB -0.459 31.570 31.823 0.343 0.000 0.686 261 V HN 0.624 nan 8.190 nan 0.000 0.468 262 G N 0.024 108.865 108.800 0.068 0.000 2.396 262 G HA2 -0.126 3.825 3.960 -0.015 0.000 0.214 262 G HA3 -0.126 3.825 3.960 -0.015 0.000 0.214 262 G C 1.661 176.588 174.900 0.045 0.000 1.166 262 G CA 1.639 46.769 45.100 0.051 0.000 0.793 262 G HN 0.684 nan 8.290 nan 0.000 0.533 263 T N -2.111 112.468 114.554 0.042 0.000 3.067 263 T HA 0.139 4.480 4.350 -0.015 0.000 0.261 263 T C 1.265 176.006 174.700 0.068 0.000 1.110 263 T CA 0.287 62.414 62.100 0.045 0.000 1.113 263 T CB -0.023 68.867 68.868 0.037 0.000 0.917 263 T HN 0.361 nan 8.240 nan 0.000 0.499 264 R N 1.724 122.282 120.500 0.097 0.000 3.422 264 R HA -0.127 4.204 4.340 -0.015 0.000 0.267 264 R C -0.420 176.007 176.300 0.212 0.000 1.074 264 R CA 0.859 57.044 56.100 0.141 0.000 0.718 264 R CB -2.855 27.497 30.300 0.086 0.000 1.157 264 R HN 0.792 nan 8.270 nan 0.000 0.440 265 T N -3.991 110.687 114.554 0.207 0.000 2.893 265 T HA 0.419 4.760 4.350 -0.015 0.000 0.291 265 T C 0.216 174.937 174.700 0.035 0.000 1.028 265 T CA -0.905 61.287 62.100 0.154 0.000 0.995 265 T CB 2.265 71.158 68.868 0.042 0.000 1.051 265 T HN 0.303 nan 8.240 nan 0.000 0.470 266 C N 3.832 122.962 119.300 -0.283 0.000 2.627 266 C HA 0.464 4.915 4.460 -0.015 0.000 0.404 266 C C 1.931 176.649 174.990 -0.454 0.000 1.340 266 C CA 0.167 58.706 59.018 -0.797 0.000 1.758 266 C CB -1.350 25.746 27.740 -1.073 0.000 2.501 266 C HN 0.883 nan 8.230 nan 0.000 0.588 267 V N 2.793 122.462 119.914 -0.407 0.000 3.590 267 V HA 0.358 4.469 4.120 -0.015 0.000 0.265 267 V C 0.388 176.277 176.094 -0.341 0.000 1.239 267 V CA 0.851 63.002 62.300 -0.248 0.000 1.117 267 V CB -1.161 30.625 31.823 -0.062 0.000 0.818 267 V HN 0.978 nan 8.190 nan 0.000 0.451 268 H N -1.019 117.651 119.070 -0.667 0.000 3.094 268 H HA 0.599 5.146 4.556 -0.015 0.000 0.335 268 H C -1.383 173.428 175.328 -0.860 0.000 1.254 268 H CA 0.154 55.713 56.048 -0.816 0.000 1.240 268 H CB 1.953 30.954 29.762 -1.268 0.000 1.936 268 H HN 0.160 nan 8.280 nan 0.000 0.536 269 T N 4.260 118.134 114.554 -1.133 0.000 2.881 269 T HA 0.391 4.732 4.350 -0.015 0.000 0.290 269 T C -1.131 172.945 174.700 -1.040 0.000 1.000 269 T CA -0.538 60.986 62.100 -0.959 0.000 0.978 269 T CB 0.407 68.731 68.868 -0.906 0.000 0.997 269 T HN 0.242 nan 8.240 nan 0.000 0.443 270 F N 1.952 121.554 119.950 -0.580 0.000 2.408 270 F HA 0.515 5.033 4.527 -0.015 0.000 0.344 270 F C 0.336 175.870 175.800 -0.443 0.000 1.112 270 F CA -1.190 56.557 58.000 -0.421 0.000 1.096 270 F CB 0.812 39.469 39.000 -0.572 0.000 1.129 270 F HN 0.572 nan 8.300 nan 0.000 0.486 271 F N 1.246 121.277 119.950 0.135 0.000 2.791 271 F HA 0.126 4.644 4.527 -0.014 0.000 0.308 271 F C 1.279 177.154 175.800 0.124 0.000 1.138 271 F CA -0.568 57.493 58.000 0.102 0.000 1.294 271 F CB -0.093 38.916 39.000 0.015 0.000 0.975 271 F HN 0.400 nan 8.300 nan 0.000 0.512 272 D N -2.116 118.451 120.400 0.277 0.000 2.333 272 D HA -0.063 4.568 4.640 -0.015 0.000 0.208 272 D C 0.600 176.988 176.300 0.146 0.000 0.984 272 D CA 0.556 54.640 54.000 0.141 0.000 0.873 272 D CB -0.458 40.329 40.800 -0.021 0.000 0.935 272 D HN 0.179 nan 8.370 nan 0.000 0.521 273 H N 0.903 120.159 119.070 0.311 0.000 2.629 273 H HA 0.215 4.763 4.556 -0.014 0.000 0.357 273 H C 0.542 175.965 175.328 0.159 0.000 1.121 273 H CA 0.322 56.518 56.048 0.246 0.000 1.406 273 H CB 1.404 31.267 29.762 0.168 0.000 1.456 273 H HN 0.168 nan 8.280 nan 0.000 0.579 274 Q N 0.793 120.737 119.800 0.240 0.000 2.219 274 Q HA 0.113 4.444 4.340 -0.015 0.000 0.209 274 Q C -0.276 175.790 176.000 0.110 0.000 0.854 274 Q CA 0.053 55.944 55.803 0.146 0.000 0.960 274 Q CB 1.061 29.864 28.738 0.108 0.000 1.116 274 Q HN 0.535 nan 8.270 nan 0.000 0.500 275 D N -0.597 119.872 120.400 0.116 0.000 2.851 275 D HA 0.065 4.697 4.640 -0.015 0.000 0.339 275 D C -1.070 175.233 176.300 0.006 0.000 1.347 275 D CA -0.505 53.530 54.000 0.058 0.000 0.888 275 D CB 0.879 41.723 40.800 0.075 0.000 1.431 275 D HN -0.126 nan 8.370 nan 0.000 0.509 276 Q N 0.204 119.972 119.800 -0.053 0.000 2.304 276 Q HA 0.285 4.616 4.340 -0.015 0.000 0.301 276 Q C -0.336 175.522 176.000 -0.238 0.000 1.063 276 Q CA 0.175 55.844 55.803 -0.224 0.000 0.947 276 Q CB 0.802 29.315 28.738 -0.375 0.000 1.201 276 Q HN 0.116 nan 8.270 nan 0.000 0.389 277 V N 3.007 122.723 119.914 -0.329 0.000 2.328 277 V HA 0.077 4.188 4.120 -0.015 0.000 0.278 277 V C -0.210 175.738 176.094 -0.242 0.000 1.021 277 V CA -0.408 61.715 62.300 -0.295 0.000 0.838 277 V CB 0.532 32.163 31.823 -0.321 0.000 0.999 277 V HN 0.877 nan 8.190 nan 0.000 0.447 278 W N 3.064 124.329 121.300 -0.057 0.000 2.630 278 W HA 0.426 5.077 4.660 -0.015 0.000 0.271 278 W C 1.282 177.806 176.519 0.009 0.000 1.244 278 W CA 0.494 57.844 57.345 0.009 0.000 1.353 278 W CB 0.500 30.019 29.460 0.098 0.000 1.080 278 W HN 0.674 nan 8.180 nan 0.000 0.594 279 G N 0.193 109.115 108.800 0.203 0.000 2.662 279 G HA2 0.519 4.471 3.960 -0.015 0.000 0.302 279 G HA3 0.519 4.471 3.960 -0.015 0.000 0.302 279 G C -1.697 173.259 174.900 0.094 0.000 1.389 279 G CA -0.598 44.592 45.100 0.151 0.000 0.998 279 G HN -0.071 nan 8.290 nan 0.000 0.502 280 V N -0.989 118.994 119.914 0.115 0.000 2.841 280 V HA 0.886 4.997 4.120 -0.015 0.000 0.310 280 V C -1.031 175.146 176.094 0.139 0.000 1.090 280 V CA -1.319 61.047 62.300 0.109 0.000 0.930 280 V CB 2.116 34.007 31.823 0.113 0.000 1.014 280 V HN 0.646 nan 8.190 nan 0.000 0.425 281 K N 1.992 122.472 120.400 0.133 0.000 2.532 281 K HA 0.546 4.857 4.320 -0.015 0.000 0.265 281 K C -1.774 174.902 176.600 0.126 0.000 0.948 281 K CA -0.501 55.905 56.287 0.198 0.000 0.842 281 K CB 2.663 35.344 32.500 0.300 0.000 1.392 281 K HN 0.781 nan 8.250 nan 0.000 0.436 282 Y N 1.452 121.855 120.300 0.172 0.000 2.307 282 Y HA 0.102 4.642 4.550 -0.015 0.000 0.324 282 Y C 1.402 177.178 175.900 -0.206 0.000 1.238 282 Y CA -0.073 58.042 58.100 0.024 0.000 1.280 282 Y CB 0.808 39.303 38.460 0.058 0.000 1.248 282 Y HN 0.635 nan 8.280 nan 0.000 0.508 283 N N 0.025 118.428 118.700 -0.495 0.000 2.322 283 N HA 0.097 4.828 4.740 -0.015 0.000 0.270 283 N C 1.166 176.413 175.510 -0.439 0.000 1.286 283 N CA 0.169 52.544 53.050 -1.125 0.000 0.948 283 N CB 0.010 37.389 38.487 -1.846 0.000 1.164 283 N HN 0.745 nan 8.380 nan 0.000 0.551 284 G N -0.366 108.202 108.800 -0.387 0.000 2.422 284 G HA2 -0.303 3.648 3.960 -0.015 0.000 0.218 284 G HA3 -0.303 3.648 3.960 -0.015 0.000 0.218 284 G C 1.067 175.914 174.900 -0.089 0.000 1.146 284 G CA 1.053 46.067 45.100 -0.143 0.000 0.769 284 G HN 0.843 nan 8.290 nan 0.000 0.547 285 N N -0.222 118.415 118.700 -0.105 0.000 2.280 285 N HA 0.200 4.931 4.740 -0.015 0.000 0.192 285 N C 1.484 176.957 175.510 -0.062 0.000 1.109 285 N CA 0.874 53.890 53.050 -0.057 0.000 0.855 285 N CB -0.067 38.402 38.487 -0.031 0.000 0.974 285 N HN 0.521 nan 8.380 nan 0.000 0.482 286 G N -0.048 108.704 108.800 -0.081 0.000 2.159 286 G HA2 -0.331 3.620 3.960 -0.015 0.000 0.256 286 G HA3 -0.331 3.620 3.960 -0.015 0.000 0.256 286 G C 0.781 175.697 174.900 0.026 0.000 0.977 286 G CA 0.730 45.787 45.100 -0.072 0.000 0.652 286 G HN 0.787 nan 8.290 nan 0.000 0.531 287 S N -1.285 114.413 115.700 -0.004 0.000 2.548 287 S HA 0.434 4.896 4.470 -0.015 0.000 0.215 287 S C 0.737 175.352 174.600 0.025 0.000 0.976 287 S CA 0.610 58.815 58.200 0.010 0.000 0.908 287 S CB 0.494 63.697 63.200 0.004 0.000 0.781 287 S HN 0.348 nan 8.310 nan 0.000 0.519 288 K N 0.905 121.290 120.400 -0.025 0.000 2.422 288 K HA 0.566 4.878 4.320 -0.015 0.000 0.251 288 K C -1.293 175.280 176.600 -0.044 0.000 0.933 288 K CA -0.445 55.797 56.287 -0.075 0.000 0.798 288 K CB 2.136 34.476 32.500 -0.267 0.000 1.238 288 K HN 0.188 nan 8.250 nan 0.000 0.428 289 I N 1.118 121.690 120.570 0.003 0.000 2.493 289 I HA 0.335 4.497 4.170 -0.015 0.000 0.298 289 I C -0.373 175.781 176.117 0.060 0.000 0.998 289 I CA -1.255 60.017 61.300 -0.048 0.000 1.137 289 I CB 2.189 40.126 38.000 -0.105 0.000 1.310 289 I HN 0.133 nan 8.210 nan 0.000 0.445 290 V N 5.636 125.633 119.914 0.138 0.000 2.459 290 V HA 0.697 4.808 4.120 -0.015 0.000 0.295 290 V C -0.305 175.783 176.094 -0.011 0.000 1.029 290 V CA -0.028 62.277 62.300 0.008 0.000 0.874 290 V CB 1.876 33.686 31.823 -0.022 0.000 0.985 290 V HN 0.859 nan 8.190 nan 0.000 0.438 291 S N 6.125 121.778 115.700 -0.077 0.000 2.542 291 S HA 0.927 5.388 4.470 -0.015 0.000 0.293 291 S C -0.816 173.745 174.600 -0.066 0.000 1.089 291 S CA -0.268 57.930 58.200 -0.004 0.000 0.961 291 S CB 1.723 65.021 63.200 0.164 0.000 1.062 291 S HN 1.820 nan 8.310 nan 0.000 0.483 292 V N -1.304 118.552 119.914 -0.096 0.000 3.147 292 V HA 1.061 5.172 4.120 -0.015 0.000 0.306 292 V C 0.023 176.073 176.094 -0.074 0.000 1.209 292 V CA 0.119 62.362 62.300 -0.096 0.000 1.023 292 V CB 1.202 32.998 31.823 -0.045 0.000 1.059 292 V HN 1.580 nan 8.190 nan 0.000 0.435 293 G N 0.962 109.752 108.800 -0.016 0.000 2.578 293 G HA2 0.441 4.393 3.960 -0.015 0.000 0.302 293 G HA3 0.441 4.393 3.960 -0.015 0.000 0.302 293 G C -0.618 174.408 174.900 0.211 0.000 1.243 293 G CA 0.287 45.479 45.100 0.152 0.000 0.843 293 G HN 0.596 nan 8.290 nan 0.000 0.486 294 D N 0.034 120.610 120.400 0.294 0.000 2.182 294 D HA 0.033 4.664 4.640 -0.015 0.000 0.201 294 D C 2.179 178.547 176.300 0.115 0.000 0.986 294 D CA 1.798 55.940 54.000 0.237 0.000 0.847 294 D CB -0.251 40.699 40.800 0.250 0.000 0.942 294 D HN 0.565 nan 8.370 nan 0.000 0.467 295 D N -0.266 120.193 120.400 0.098 0.000 2.378 295 D HA 0.000 4.632 4.640 -0.015 0.000 0.227 295 D C 0.776 177.100 176.300 0.040 0.000 1.012 295 D CA 0.477 54.520 54.000 0.072 0.000 0.905 295 D CB -0.711 40.146 40.800 0.095 0.000 0.895 295 D HN 0.241 nan 8.370 nan 0.000 0.532 296 Q N -1.430 118.389 119.800 0.031 0.000 2.503 296 Q HA -0.162 4.170 4.340 -0.015 0.000 0.267 296 Q C -0.473 175.533 176.000 0.011 0.000 1.030 296 Q CA 1.120 56.941 55.803 0.029 0.000 1.041 296 Q CB -1.763 26.999 28.738 0.040 0.000 1.406 296 Q HN 0.795 nan 8.270 nan 0.000 0.524 297 E N 0.044 120.218 120.200 -0.042 0.000 2.221 297 E HA 0.638 4.980 4.350 -0.015 0.000 0.268 297 E C -0.388 176.090 176.600 -0.203 0.000 0.933 297 E CA -0.937 55.381 56.400 -0.136 0.000 0.809 297 E CB 1.487 31.052 29.700 -0.226 0.000 1.190 297 E HN 0.129 nan 8.360 nan 0.000 0.406 298 I N 1.910 122.330 120.570 -0.251 0.000 2.389 298 I HA 0.272 4.433 4.170 -0.015 0.000 0.288 298 I C -0.563 175.446 176.117 -0.180 0.000 0.999 298 I CA -0.436 60.701 61.300 -0.271 0.000 1.129 298 I CB 1.109 38.855 38.000 -0.422 0.000 1.288 298 I HN 0.364 nan 8.210 nan 0.000 0.444 299 H N 6.187 125.118 119.070 -0.231 0.000 2.489 299 H HA 0.536 5.083 4.556 -0.015 0.000 0.343 299 H C -0.736 174.254 175.328 -0.562 0.000 1.086 299 H CA -1.036 54.757 56.048 -0.426 0.000 1.198 299 H CB 2.252 31.647 29.762 -0.611 0.000 1.490 299 H HN 0.289 nan 8.280 nan 0.000 0.504 300 I N 4.150 124.512 120.570 -0.346 0.000 2.362 300 I HA 0.147 4.308 4.170 -0.015 0.000 0.289 300 I C -0.687 175.189 176.117 -0.403 0.000 0.994 300 I CA -0.664 60.413 61.300 -0.373 0.000 1.158 300 I CB 0.546 38.364 38.000 -0.303 0.000 1.315 300 I HN 0.522 nan 8.210 nan 0.000 0.451 301 Y N 2.982 123.173 120.300 -0.182 0.000 2.387 301 Y HA 0.364 4.905 4.550 -0.015 0.000 0.330 301 Y C 0.514 176.368 175.900 -0.076 0.000 1.133 301 Y CA -0.877 57.073 58.100 -0.251 0.000 1.152 301 Y CB 0.787 38.883 38.460 -0.607 0.000 1.215 301 Y HN 0.449 nan 8.280 nan 0.000 0.466 302 D N 0.695 121.202 120.400 0.178 0.000 2.264 302 D HA 0.499 5.130 4.640 -0.015 0.000 0.249 302 D C -1.305 175.050 176.300 0.092 0.000 1.070 302 D CA -0.012 54.064 54.000 0.127 0.000 0.912 302 D CB 0.782 41.651 40.800 0.116 0.000 1.193 302 D HN 0.554 nan 8.370 nan 0.000 0.427 303 C N 4.176 123.457 119.300 -0.031 0.000 2.686 303 C HA 0.544 4.995 4.460 -0.015 0.000 0.318 303 C C -1.994 172.806 174.990 -0.317 0.000 1.160 303 C CA -1.123 57.736 59.018 -0.266 0.000 1.396 303 C CB 1.662 29.405 27.740 0.005 0.000 1.924 303 C HN 0.607 nan 8.230 nan 0.000 0.471 304 P HA 0.000 nan 4.420 nan 0.000 0.216 304 P CA 0.000 62.919 63.100 -0.302 0.000 0.800 304 P CB 0.000 31.501 31.700 -0.331 0.000 0.726