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 2a2o_1_E DATA FIRST_RESID 10 DATA SEQUENCE RKRTFAIPAS RLTGRLTTLK SDVPAADSLF WKLWNGSLDT AVQVLQTDYF DATA SEQUENCE KGIAAGTLDP NAYGSLXVQD GYYCFRGRDD YATAATCAQD ETLREFFKAK DATA SEQUENCE AKSYDEYNET YHQTWHLREA SGLIPGTDIK DYADYEAYVA GSLASPYXCV DATA SEQUENCE VXLPCEYLWP WIANFLDGYT PTNSLYRFWI EWNGGTPNGA YQXGNXLEQY DATA SEQUENCE RDKIDEDKAV EIFNTAXNYE LKVFTSSTIL 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 10 R HA 0.000 nan 4.340 nan 0.000 0.208 10 R C 0.000 176.023 176.300 -0.461 0.000 0.893 10 R CA 0.000 55.705 56.100 -0.659 0.000 0.921 10 R CB 0.000 29.669 30.300 -1.051 0.000 0.687 11 K N 3.818 124.027 120.400 -0.318 0.000 2.437 11 K HA -0.025 4.295 4.320 -0.000 0.000 0.277 11 K C 0.139 176.636 176.600 -0.171 0.000 1.073 11 K CA 0.431 56.620 56.287 -0.163 0.000 1.105 11 K CB 0.192 32.619 32.500 -0.122 0.000 0.881 11 K HN 0.026 nan 8.250 nan 0.000 0.475 12 R N 3.710 124.085 120.500 -0.208 0.000 2.272 12 R HA 0.117 4.457 4.340 -0.000 0.000 0.334 12 R C -0.924 174.961 176.300 -0.692 0.000 1.117 12 R CA 0.136 55.877 56.100 -0.599 0.000 0.966 12 R CB 0.268 30.293 30.300 -0.458 0.000 1.049 12 R HN 0.687 nan 8.270 nan 0.000 0.477 13 T N 2.951 116.953 114.554 -0.921 0.000 2.923 13 T HA 0.445 4.795 4.350 -0.000 0.000 0.311 13 T C -0.760 173.316 174.700 -1.040 0.000 1.183 13 T CA -0.548 61.102 62.100 -0.749 0.000 1.020 13 T CB 0.779 69.446 68.868 -0.336 0.000 1.165 13 T HN 0.429 nan 8.240 nan 0.000 0.482 14 F N 1.970 121.756 119.950 -0.273 0.000 2.735 14 F HA 0.571 5.098 4.527 -0.000 0.000 0.308 14 F C 1.289 177.011 175.800 -0.131 0.000 1.112 14 F CA -0.635 57.211 58.000 -0.258 0.000 1.235 14 F CB 0.014 38.811 39.000 -0.339 0.000 1.027 14 F HN 0.687 nan 8.300 nan 0.000 0.528 15 A N 1.036 123.853 122.820 -0.005 0.000 2.507 15 A HA 0.361 4.681 4.320 -0.000 0.000 0.235 15 A C 0.241 177.822 177.584 -0.005 0.000 1.070 15 A CA -0.100 51.947 52.037 0.016 0.000 0.768 15 A CB -0.015 18.983 19.000 -0.003 0.000 1.011 15 A HN 0.318 nan 8.150 nan 0.000 0.502 16 I N 3.947 124.519 120.570 0.002 0.000 2.396 16 I HA 0.221 4.391 4.170 -0.000 0.000 0.289 16 I C -1.662 174.459 176.117 0.006 0.000 1.056 16 I CA -1.587 59.705 61.300 -0.014 0.000 1.365 16 I CB 1.081 39.070 38.000 -0.018 0.000 1.407 16 I HN 0.524 nan 8.210 nan 0.000 0.509 17 P HA 0.134 nan 4.420 nan 0.000 0.276 17 P C 0.355 177.660 177.300 0.008 0.000 1.252 17 P CA -0.405 62.695 63.100 -0.000 0.000 0.802 17 P CB 1.079 32.773 31.700 -0.010 0.000 1.035 18 A N 1.735 124.561 122.820 0.010 0.000 1.940 18 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 18 A C 2.183 179.773 177.584 0.010 0.000 1.176 18 A CA 2.451 54.496 52.037 0.013 0.000 0.631 18 A CB -1.858 17.149 19.000 0.012 0.000 0.814 18 A HN 0.676 nan 8.150 nan 0.000 0.446 19 S N -0.625 115.078 115.700 0.005 0.000 2.469 19 S HA -0.095 4.375 4.470 -0.000 0.000 0.238 19 S C 1.558 176.160 174.600 0.003 0.000 0.998 19 S CA 1.120 59.322 58.200 0.003 0.000 0.957 19 S CB -0.268 62.932 63.200 -0.000 0.000 0.764 19 S HN 0.637 nan 8.310 nan 0.000 0.514 20 R N 0.204 120.706 120.500 0.004 0.000 2.509 20 R HA 0.381 4.721 4.340 -0.000 0.000 0.300 20 R C -0.366 175.940 176.300 0.010 0.000 0.985 20 R CA -0.116 55.985 56.100 0.002 0.000 1.092 20 R CB 0.111 30.408 30.300 -0.006 0.000 1.237 20 R HN 0.379 nan 8.270 nan 0.000 0.546 21 L N 2.710 123.943 121.223 0.017 0.000 2.423 21 L HA 0.125 4.465 4.340 -0.000 0.000 0.249 21 L C 0.295 177.178 176.870 0.022 0.000 1.276 21 L CA -0.053 54.804 54.840 0.028 0.000 1.199 21 L CB -0.196 41.882 42.059 0.031 0.000 1.407 21 L HN 0.113 nan 8.230 nan 0.000 0.410 22 T N -2.613 111.953 114.554 0.020 0.000 2.926 22 T HA 0.815 5.165 4.350 -0.000 0.000 0.289 22 T C 0.716 175.426 174.700 0.017 0.000 1.054 22 T CA -0.031 62.078 62.100 0.015 0.000 1.015 22 T CB 2.346 71.220 68.868 0.010 0.000 1.167 22 T HN 0.510 nan 8.240 nan 0.000 0.526 23 G N 1.652 110.460 108.800 0.013 0.000 2.611 23 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.301 23 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.301 23 G C 0.926 175.835 174.900 0.015 0.000 1.233 23 G CA 0.382 45.490 45.100 0.013 0.000 0.993 23 G HN 0.819 nan 8.290 nan 0.000 0.553 24 R N 0.285 120.795 120.500 0.018 0.000 2.237 24 R HA 0.085 4.425 4.340 -0.000 0.000 0.219 24 R C 2.459 178.774 176.300 0.025 0.000 1.080 24 R CA 1.190 57.301 56.100 0.018 0.000 0.995 24 R CB -0.621 29.692 30.300 0.021 0.000 0.875 24 R HN 0.578 nan 8.270 nan 0.000 0.462 25 L N -0.018 121.226 121.223 0.036 0.000 2.592 25 L HA 0.059 4.399 4.340 -0.000 0.000 0.227 25 L C 1.663 178.556 176.870 0.038 0.000 1.127 25 L CA 0.195 55.067 54.840 0.052 0.000 0.884 25 L CB -0.408 41.698 42.059 0.078 0.000 1.065 25 L HN 0.029 nan 8.230 nan 0.000 0.457 26 T N -0.220 114.349 114.554 0.024 0.000 2.685 26 T HA -0.214 4.136 4.350 -0.000 0.000 0.268 26 T C 1.807 176.516 174.700 0.015 0.000 1.034 26 T CA 2.312 64.423 62.100 0.017 0.000 1.149 26 T CB -0.259 68.615 68.868 0.011 0.000 0.860 26 T HN 0.538 nan 8.240 nan 0.000 0.449 27 T N -0.694 113.866 114.554 0.010 0.000 3.122 27 T HA 0.341 4.691 4.350 -0.000 0.000 0.250 27 T C 0.412 175.115 174.700 0.005 0.000 1.067 27 T CA -0.481 61.622 62.100 0.004 0.000 0.966 27 T CB -0.340 68.525 68.868 -0.006 0.000 1.002 27 T HN 0.109 nan 8.240 nan 0.000 0.542 28 L N 2.459 123.692 121.223 0.017 0.000 2.462 28 L HA 0.383 4.723 4.340 -0.000 0.000 0.272 28 L C -0.090 176.797 176.870 0.028 0.000 1.166 28 L CA 0.192 55.045 54.840 0.021 0.000 0.880 28 L CB 0.156 42.248 42.059 0.054 0.000 1.142 28 L HN 0.112 nan 8.230 nan 0.000 0.473 29 K N 3.035 123.444 120.400 0.015 0.000 2.166 29 K HA 0.437 4.757 4.320 -0.000 0.000 0.245 29 K C 0.346 176.966 176.600 0.033 0.000 0.967 29 K CA -0.544 55.754 56.287 0.018 0.000 0.863 29 K CB 1.585 34.084 32.500 -0.003 0.000 1.107 29 K HN 0.562 nan 8.250 nan 0.000 0.436 30 S N 0.893 116.624 115.700 0.052 0.000 2.650 30 S HA 0.026 4.496 4.470 -0.000 0.000 0.240 30 S C -0.693 173.978 174.600 0.118 0.000 1.007 30 S CA -0.392 57.867 58.200 0.100 0.000 0.984 30 S CB -0.137 63.129 63.200 0.110 0.000 0.910 30 S HN 0.677 nan 8.310 nan 0.000 0.509 31 D N 0.939 121.353 120.400 0.023 0.000 2.358 31 D HA 0.236 4.876 4.640 -0.000 0.000 0.244 31 D C 0.146 176.286 176.300 -0.268 0.000 1.163 31 D CA -0.599 53.375 54.000 -0.044 0.000 0.945 31 D CB 0.296 41.072 40.800 -0.040 0.000 1.152 31 D HN -0.123 nan 8.370 nan 0.000 0.451 32 V N 1.646 121.296 119.914 -0.441 0.000 2.557 32 V HA 0.096 4.216 4.120 -0.000 0.000 0.301 32 V C -1.792 174.066 176.094 -0.394 0.000 1.026 32 V CA -0.820 60.997 62.300 -0.805 0.000 1.137 32 V CB -0.225 31.361 31.823 -0.395 0.000 0.917 32 V HN 0.599 nan 8.190 nan 0.000 0.484 33 P HA 0.189 nan 4.420 nan 0.000 0.268 33 P C -0.162 177.226 177.300 0.147 0.000 1.208 33 P CA 0.011 62.987 63.100 -0.206 0.000 0.777 33 P CB 0.459 31.871 31.700 -0.480 0.000 0.875 34 A N 2.456 125.342 122.820 0.111 0.000 2.466 34 A HA 0.360 4.680 4.320 -0.000 0.000 0.238 34 A C 1.691 179.441 177.584 0.278 0.000 1.074 34 A CA 0.418 52.540 52.037 0.141 0.000 0.774 34 A CB -0.467 18.575 19.000 0.069 0.000 1.015 34 A HN 0.598 nan 8.150 nan 0.000 0.498 35 A N 0.969 123.875 122.820 0.142 0.000 1.978 35 A HA -0.145 4.175 4.320 -0.000 0.000 0.220 35 A C 1.384 179.066 177.584 0.163 0.000 1.170 35 A CA 2.020 54.105 52.037 0.081 0.000 0.636 35 A CB -0.538 18.443 19.000 -0.032 0.000 0.810 35 A HN 0.915 nan 8.150 nan 0.000 0.448 36 D N 0.054 120.534 120.400 0.133 0.000 2.328 36 D HA 0.037 4.677 4.640 -0.000 0.000 0.226 36 D C 0.731 177.111 176.300 0.133 0.000 1.066 36 D CA 0.521 54.588 54.000 0.112 0.000 0.861 36 D CB -0.851 39.987 40.800 0.064 0.000 0.912 36 D HN 0.382 nan 8.370 nan 0.000 0.521 37 S N -0.321 115.498 115.700 0.199 0.000 2.593 37 S HA 0.080 4.550 4.470 -0.000 0.000 0.269 37 S C 1.176 175.863 174.600 0.146 0.000 1.334 37 S CA -0.844 57.450 58.200 0.157 0.000 1.015 37 S CB 1.331 64.628 63.200 0.161 0.000 0.912 37 S HN 0.081 nan 8.310 nan 0.000 0.541 38 L N 1.676 122.951 121.223 0.087 0.000 2.083 38 L HA 0.052 4.392 4.340 -0.000 0.000 0.209 38 L C 1.945 178.817 176.870 0.003 0.000 1.083 38 L CA 1.622 56.489 54.840 0.044 0.000 0.752 38 L CB -1.434 40.645 42.059 0.033 0.000 0.899 38 L HN 0.867 nan 8.230 nan 0.000 0.433 39 F N -0.688 119.169 119.950 -0.154 0.000 2.043 39 F HA -0.337 4.190 4.527 -0.000 0.000 0.297 39 F C 1.937 177.536 175.800 -0.335 0.000 1.118 39 F CA 2.408 60.219 58.000 -0.314 0.000 1.202 39 F CB -0.691 38.038 39.000 -0.451 0.000 0.965 39 F HN 0.146 nan 8.300 nan 0.000 0.482 40 W N 0.650 122.028 121.300 0.131 0.000 2.436 40 W HA -0.072 4.588 4.660 -0.000 0.000 0.284 40 W C 2.614 179.114 176.519 -0.032 0.000 1.225 40 W CA 0.980 58.359 57.345 0.057 0.000 1.271 40 W CB -0.359 29.198 29.460 0.162 0.000 1.114 40 W HN -0.026 nan 8.180 nan 0.000 0.559 41 K N 0.887 121.379 120.400 0.154 0.000 2.057 41 K HA -0.194 4.126 4.320 -0.000 0.000 0.207 41 K C 1.746 178.285 176.600 -0.102 0.000 1.049 41 K CA 1.441 57.753 56.287 0.041 0.000 0.931 41 K CB -0.460 32.057 32.500 0.028 0.000 0.714 41 K HN 0.191 nan 8.250 nan 0.000 0.440 42 L N -0.065 120.980 121.223 -0.297 0.000 2.005 42 L HA -0.188 4.152 4.340 -0.000 0.000 0.207 42 L C 2.597 179.092 176.870 -0.625 0.000 1.072 42 L CA 1.457 55.892 54.840 -0.674 0.000 0.744 42 L CB -0.741 40.541 42.059 -1.295 0.000 0.895 42 L HN 0.494 nan 8.230 nan 0.000 0.433 43 W N 1.571 122.464 121.300 -0.680 0.000 2.335 43 W HA -0.231 4.429 4.660 -0.000 0.000 0.311 43 W C 2.223 178.705 176.519 -0.062 0.000 1.213 43 W CA 1.597 58.770 57.345 -0.286 0.000 1.274 43 W CB -0.220 29.025 29.460 -0.358 0.000 1.148 43 W HN 0.278 nan 8.180 nan 0.000 0.498 44 N N 0.445 119.132 118.700 -0.021 0.000 2.166 44 N HA -0.121 4.619 4.740 -0.000 0.000 0.186 44 N C 1.897 177.305 175.510 -0.170 0.000 1.019 44 N CA 1.882 54.883 53.050 -0.083 0.000 0.856 44 N CB -1.228 37.309 38.487 0.084 0.000 0.993 44 N HN 0.271 nan 8.380 nan 0.000 0.426 45 G N -0.178 108.539 108.800 -0.139 0.000 2.509 45 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.218 45 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.218 45 G C 1.243 176.059 174.900 -0.141 0.000 1.124 45 G CA 1.086 46.118 45.100 -0.113 0.000 0.776 45 G HN 0.486 nan 8.290 nan 0.000 0.547 46 S N -0.619 114.948 115.700 -0.223 0.000 2.593 46 S HA 0.235 4.705 4.470 -0.000 0.000 0.236 46 S C 1.690 176.009 174.600 -0.467 0.000 0.991 46 S CA -0.248 57.810 58.200 -0.237 0.000 0.963 46 S CB 0.355 63.522 63.200 -0.055 0.000 0.865 46 S HN 0.065 nan 8.310 nan 0.000 0.488 47 L N 2.782 123.668 121.223 -0.562 0.000 2.131 47 L HA -0.005 4.335 4.340 -0.000 0.000 0.210 47 L C 1.962 178.618 176.870 -0.358 0.000 1.092 47 L CA 2.067 56.525 54.840 -0.637 0.000 0.759 47 L CB -0.885 40.897 42.059 -0.462 0.000 0.903 47 L HN 0.356 nan 8.230 nan 0.000 0.435 48 D N -1.674 118.588 120.400 -0.231 0.000 2.149 48 D HA -0.188 4.452 4.640 -0.000 0.000 0.198 48 D C 1.884 178.092 176.300 -0.155 0.000 0.990 48 D CA 1.692 55.603 54.000 -0.148 0.000 0.839 48 D CB 0.092 40.830 40.800 -0.104 0.000 0.948 48 D HN 0.379 nan 8.370 nan 0.000 0.460 49 T N -0.492 113.948 114.554 -0.190 0.000 2.777 49 T HA -0.026 4.324 4.350 -0.000 0.000 0.266 49 T C 1.970 176.571 174.700 -0.164 0.000 1.040 49 T CA 1.349 63.354 62.100 -0.158 0.000 1.141 49 T CB -0.498 68.276 68.868 -0.157 0.000 0.868 49 T HN 0.254 nan 8.240 nan 0.000 0.444 50 A N 1.194 123.843 122.820 -0.285 0.000 1.908 50 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 50 A C 2.578 180.107 177.584 -0.090 0.000 1.181 50 A CA 1.459 53.333 52.037 -0.272 0.000 0.627 50 A CB -1.138 17.405 19.000 -0.761 0.000 0.818 50 A HN 0.348 nan 8.150 nan 0.000 0.445 51 V N 0.006 119.867 119.914 -0.089 0.000 2.332 51 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 51 V C 2.714 178.760 176.094 -0.080 0.000 1.055 51 V CA 2.080 64.356 62.300 -0.040 0.000 1.038 51 V CB -0.720 31.086 31.823 -0.029 0.000 0.651 51 V HN 0.544 nan 8.190 nan 0.000 0.450 52 Q N -0.457 119.298 119.800 -0.075 0.000 2.167 52 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 52 Q C 2.364 178.338 176.000 -0.044 0.000 0.970 52 Q CA 1.286 57.053 55.803 -0.060 0.000 0.855 52 Q CB -0.607 28.098 28.738 -0.054 0.000 0.911 52 Q HN 0.580 nan 8.270 nan 0.000 0.438 53 V N 1.196 121.085 119.914 -0.042 0.000 2.332 53 V HA -0.252 3.868 4.120 -0.000 0.000 0.248 53 V C 2.355 178.399 176.094 -0.083 0.000 1.055 53 V CA 1.414 63.697 62.300 -0.030 0.000 1.038 53 V CB -0.643 31.151 31.823 -0.048 0.000 0.651 53 V HN 0.292 nan 8.190 nan 0.000 0.450 54 L N -0.350 120.763 121.223 -0.182 0.000 2.265 54 L HA -0.160 4.180 4.340 -0.000 0.000 0.215 54 L C 2.382 179.163 176.870 -0.149 0.000 1.117 54 L CA 1.031 55.707 54.840 -0.274 0.000 0.782 54 L CB -0.430 41.347 42.059 -0.470 0.000 0.914 54 L HN 0.365 nan 8.230 nan 0.000 0.441 55 Q N -0.252 119.492 119.800 -0.094 0.000 2.360 55 Q HA 0.055 4.395 4.340 -0.000 0.000 0.202 55 Q C 0.854 176.836 176.000 -0.030 0.000 0.915 55 Q CA 0.242 56.006 55.803 -0.066 0.000 0.943 55 Q CB -0.033 28.669 28.738 -0.061 0.000 1.064 55 Q HN 0.525 nan 8.270 nan 0.000 0.511 56 T N -1.392 113.165 114.554 0.006 0.000 2.900 56 T HA 0.060 4.410 4.350 -0.000 0.000 0.307 56 T C 0.809 175.503 174.700 -0.010 0.000 1.065 56 T CA -0.491 61.623 62.100 0.023 0.000 1.105 56 T CB 1.029 69.944 68.868 0.078 0.000 0.979 56 T HN -0.105 nan 8.240 nan 0.000 0.544 57 D N 0.029 120.417 120.400 -0.021 0.000 2.182 57 D HA -0.107 4.533 4.640 -0.000 0.000 0.201 57 D C 1.395 177.617 176.300 -0.130 0.000 0.986 57 D CA 1.247 55.209 54.000 -0.064 0.000 0.847 57 D CB -0.454 40.319 40.800 -0.045 0.000 0.942 57 D HN 0.758 nan 8.370 nan 0.000 0.467 58 Y N 0.260 120.407 120.300 -0.256 0.000 2.081 58 Y HA -0.291 4.259 4.550 -0.000 0.000 0.280 58 Y C 2.003 177.496 175.900 -0.678 0.000 1.163 58 Y CA 1.700 59.514 58.100 -0.477 0.000 1.135 58 Y CB -0.411 37.712 38.460 -0.562 0.000 0.970 58 Y HN -0.126 nan 8.280 nan 0.000 0.498 59 F N 0.045 119.871 119.950 -0.206 0.000 2.367 59 F HA 0.002 4.529 4.527 -0.000 0.000 0.298 59 F C 2.128 177.727 175.800 -0.337 0.000 1.094 59 F CA 1.050 58.827 58.000 -0.372 0.000 1.409 59 F CB -0.436 38.324 39.000 -0.399 0.000 1.064 59 F HN -0.070 nan 8.300 nan 0.000 0.528 60 K N -0.107 120.220 120.400 -0.122 0.000 2.097 60 K HA -0.097 4.223 4.320 -0.000 0.000 0.206 60 K C 2.415 178.898 176.600 -0.195 0.000 1.049 60 K CA 1.221 57.428 56.287 -0.134 0.000 0.933 60 K CB -0.741 31.697 32.500 -0.103 0.000 0.717 60 K HN 0.339 nan 8.250 nan 0.000 0.442 61 G N 1.287 109.901 108.800 -0.311 0.000 2.403 61 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.216 61 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.216 61 G C 1.426 176.022 174.900 -0.507 0.000 1.154 61 G CA 0.281 45.145 45.100 -0.392 0.000 0.784 61 G HN 0.034 nan 8.290 nan 0.000 0.538 62 I N 1.912 122.092 120.570 -0.650 0.000 2.127 62 I HA -0.176 3.994 4.170 -0.000 0.000 0.241 62 I C 3.262 179.228 176.117 -0.251 0.000 1.075 62 I CA 1.491 62.430 61.300 -0.602 0.000 1.334 62 I CB -1.238 36.382 38.000 -0.633 0.000 1.040 62 I HN 0.267 nan 8.210 nan 0.000 0.405 63 A N 0.621 123.341 122.820 -0.167 0.000 1.933 63 A HA -0.049 4.271 4.320 -0.000 0.000 0.218 63 A C 2.402 179.966 177.584 -0.034 0.000 1.175 63 A CA 1.809 53.814 52.037 -0.053 0.000 0.628 63 A CB -0.644 18.347 19.000 -0.014 0.000 0.814 63 A HN 0.439 nan 8.150 nan 0.000 0.444 64 A N -1.990 120.791 122.820 -0.066 0.000 2.169 64 A HA 0.403 4.723 4.320 -0.000 0.000 0.212 64 A C 1.868 179.443 177.584 -0.015 0.000 1.153 64 A CA 1.237 53.252 52.037 -0.037 0.000 0.756 64 A CB -0.866 18.104 19.000 -0.051 0.000 0.813 64 A HN 1.883 nan 8.150 nan 0.000 0.471 65 G N -0.932 107.866 108.800 -0.003 0.000 2.155 65 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.257 65 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.257 65 G C 0.763 175.744 174.900 0.135 0.000 0.983 65 G CA 1.476 46.649 45.100 0.123 0.000 0.676 65 G HN 1.399 nan 8.290 nan 0.000 0.528 66 T N -2.428 112.129 114.554 0.004 0.000 3.084 66 T HA 0.539 4.889 4.350 -0.000 0.000 0.270 66 T C 0.889 175.543 174.700 -0.077 0.000 1.008 66 T CA 0.330 62.430 62.100 -0.000 0.000 0.900 66 T CB 0.611 69.461 68.868 -0.030 0.000 1.084 66 T HN 1.001 nan 8.240 nan 0.000 0.538 67 L N 3.603 124.656 121.223 -0.285 0.000 2.601 67 L HA 0.229 4.569 4.340 -0.000 0.000 0.277 67 L C 0.168 176.977 176.870 -0.103 0.000 1.219 67 L CA 0.044 54.631 54.840 -0.422 0.000 0.915 67 L CB -0.055 41.377 42.059 -1.045 0.000 1.160 67 L HN 0.183 nan 8.230 nan 0.000 0.494 68 D N 7.123 127.497 120.400 -0.044 0.000 2.472 68 D HA 0.004 4.644 4.640 -0.000 0.000 0.248 68 D C -1.749 174.654 176.300 0.172 0.000 1.174 68 D CA -1.421 52.618 54.000 0.066 0.000 0.883 68 D CB 1.339 42.166 40.800 0.045 0.000 1.149 68 D HN 0.425 nan 8.370 nan 0.000 0.488 69 P HA -0.106 nan 4.420 nan 0.000 0.219 69 P C 0.957 178.464 177.300 0.345 0.000 1.146 69 P CA 0.750 64.063 63.100 0.355 0.000 0.808 69 P CB 0.260 32.112 31.700 0.254 0.000 0.779 70 N N -0.353 118.485 118.700 0.230 0.000 2.188 70 N HA -0.106 4.634 4.740 -0.000 0.000 0.184 70 N C 1.697 177.320 175.510 0.189 0.000 1.018 70 N CA 1.502 54.670 53.050 0.196 0.000 0.858 70 N CB -0.623 37.943 38.487 0.132 0.000 0.989 70 N HN 0.097 nan 8.380 nan 0.000 0.426 71 A N 0.675 123.599 122.820 0.173 0.000 1.898 71 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 71 A C 2.132 179.864 177.584 0.247 0.000 1.181 71 A CA 0.930 53.064 52.037 0.162 0.000 0.620 71 A CB -0.981 18.084 19.000 0.109 0.000 0.819 71 A HN 0.377 nan 8.150 nan 0.000 0.442 72 Y N 0.904 121.323 120.300 0.199 0.000 2.128 72 Y HA -0.131 4.419 4.550 -0.000 0.000 0.284 72 Y C 2.410 178.500 175.900 0.317 0.000 1.154 72 Y CA 1.740 60.033 58.100 0.322 0.000 1.149 72 Y CB -0.748 37.971 38.460 0.432 0.000 0.976 72 Y HN 0.209 nan 8.280 nan 0.000 0.505 73 G N -0.926 108.039 108.800 0.276 0.000 2.394 73 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.215 73 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.215 73 G C 1.822 176.737 174.900 0.024 0.000 1.165 73 G CA 1.166 46.387 45.100 0.202 0.000 0.784 73 G HN 0.538 nan 8.290 nan 0.000 0.535 74 S N 0.095 115.843 115.700 0.081 0.000 2.370 74 S HA -0.001 4.469 4.470 -0.000 0.000 0.226 74 S C 1.420 175.992 174.600 -0.048 0.000 1.033 74 S CA 0.707 58.927 58.200 0.032 0.000 1.011 74 S CB -0.434 62.798 63.200 0.053 0.000 0.852 74 S HN 0.243 nan 8.310 nan 0.000 0.457 78 Q N 0.532 120.242 119.800 -0.149 0.000 2.119 78 Q HA -0.196 4.144 4.340 -0.000 0.000 0.201 78 Q C 1.530 177.477 176.000 -0.089 0.000 0.972 78 Q CA 1.827 57.567 55.803 -0.104 0.000 0.847 78 Q CB -0.057 28.615 28.738 -0.109 0.000 0.903 78 Q HN 0.637 nan 8.270 nan 0.000 0.433 79 D N -0.074 120.225 120.400 -0.168 0.000 2.178 79 D HA -0.100 4.540 4.640 -0.000 0.000 0.202 79 D C 1.826 177.789 176.300 -0.562 0.000 0.974 79 D CA 1.208 55.102 54.000 -0.176 0.000 0.841 79 D CB -0.308 40.496 40.800 0.007 0.000 0.953 79 D HN 0.359 nan 8.370 nan 0.000 0.478 80 G N 0.207 108.379 108.800 -1.047 0.000 2.459 80 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.217 80 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.217 80 G C 1.583 175.774 174.900 -1.181 0.000 1.183 80 G CA 0.873 44.847 45.100 -1.876 0.000 0.776 80 G HN 0.316 nan 8.290 nan 0.000 0.552 81 Y N 0.390 120.343 120.300 -0.578 0.000 2.069 81 Y HA -0.323 4.227 4.550 -0.000 0.000 0.278 81 Y C 2.495 178.288 175.900 -0.180 0.000 1.175 81 Y CA 2.257 60.230 58.100 -0.211 0.000 1.134 81 Y CB -0.634 37.767 38.460 -0.097 0.000 0.965 81 Y HN 0.286 nan 8.280 nan 0.000 0.498 82 Y N -0.025 120.132 120.300 -0.239 0.000 2.128 82 Y HA -0.296 4.254 4.550 -0.000 0.000 0.284 82 Y C 2.474 178.172 175.900 -0.337 0.000 1.154 82 Y CA 1.889 59.804 58.100 -0.308 0.000 1.149 82 Y CB -0.931 37.403 38.460 -0.209 0.000 0.976 82 Y HN 0.304 nan 8.280 nan 0.000 0.505 83 C N -0.189 119.002 119.300 -0.182 0.000 2.457 83 C HA -0.101 4.359 4.460 -0.000 0.000 0.278 83 C C 2.497 177.483 174.990 -0.006 0.000 1.309 83 C CA 0.422 59.417 59.018 -0.038 0.000 1.735 83 C CB -1.728 26.110 27.740 0.164 0.000 1.992 83 C HN 0.567 nan 8.230 nan 0.000 0.493 84 F N 1.664 121.518 119.950 -0.161 0.000 2.102 84 F HA -0.097 4.430 4.527 -0.000 0.000 0.298 84 F C 2.586 178.230 175.800 -0.260 0.000 1.105 84 F CA 1.277 59.187 58.000 -0.151 0.000 1.239 84 F CB -1.087 37.814 39.000 -0.166 0.000 0.991 84 F HN 0.207 nan 8.300 nan 0.000 0.474 85 R N -0.205 120.142 120.500 -0.256 0.000 2.092 85 R HA -0.077 4.263 4.340 -0.000 0.000 0.231 85 R C 2.559 178.581 176.300 -0.462 0.000 1.119 85 R CA 1.094 56.953 56.100 -0.403 0.000 0.970 85 R CB -1.173 28.767 30.300 -0.601 0.000 0.864 85 R HN 0.392 nan 8.270 nan 0.000 0.440 86 G N 1.389 109.827 108.800 -0.603 0.000 2.440 86 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.218 86 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.218 86 G C 1.497 175.966 174.900 -0.718 0.000 1.154 86 G CA 0.292 44.909 45.100 -0.806 0.000 0.767 86 G HN 0.162 nan 8.290 nan 0.000 0.552 87 R N 0.897 121.131 120.500 -0.444 0.000 2.073 87 R HA -0.099 4.241 4.340 -0.000 0.000 0.234 87 R C 1.987 178.195 176.300 -0.153 0.000 1.134 87 R CA 1.891 57.875 56.100 -0.193 0.000 0.952 87 R CB -0.680 29.669 30.300 0.081 0.000 0.850 87 R HN 0.228 nan 8.270 nan 0.000 0.433 88 D N 0.836 121.132 120.400 -0.174 0.000 2.144 88 D HA -0.142 4.498 4.640 -0.000 0.000 0.199 88 D C 1.476 177.640 176.300 -0.226 0.000 0.984 88 D CA 1.147 55.048 54.000 -0.165 0.000 0.834 88 D CB -0.326 40.377 40.800 -0.163 0.000 0.955 88 D HN 0.295 nan 8.370 nan 0.000 0.465 89 D N -0.285 119.906 120.400 -0.349 0.000 2.144 89 D HA -0.142 4.498 4.640 -0.000 0.000 0.200 89 D C 1.973 177.985 176.300 -0.480 0.000 0.978 89 D CA 0.712 54.447 54.000 -0.442 0.000 0.833 89 D CB -0.422 40.030 40.800 -0.580 0.000 0.961 89 D HN 0.312 nan 8.370 nan 0.000 0.470 90 Y N 1.379 121.433 120.300 -0.409 0.000 2.242 90 Y HA -0.057 4.493 4.550 -0.000 0.000 0.291 90 Y C 2.495 178.254 175.900 -0.235 0.000 1.137 90 Y CA 0.836 58.717 58.100 -0.367 0.000 1.181 90 Y CB -0.587 37.689 38.460 -0.307 0.000 0.989 90 Y HN -0.074 nan 8.280 nan 0.000 0.527 91 A N -0.691 122.110 122.820 -0.031 0.000 1.902 91 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 91 A C 2.304 179.851 177.584 -0.061 0.000 1.181 91 A CA 2.270 54.291 52.037 -0.026 0.000 0.623 91 A CB -1.196 17.782 19.000 -0.036 0.000 0.818 91 A HN 0.400 nan 8.150 nan 0.000 0.443 92 T N 0.274 114.753 114.554 -0.126 0.000 2.746 92 T HA -0.028 4.322 4.350 -0.000 0.000 0.267 92 T C 2.227 176.833 174.700 -0.157 0.000 1.039 92 T CA 1.593 63.611 62.100 -0.138 0.000 1.142 92 T CB -0.455 68.305 68.868 -0.180 0.000 0.866 92 T HN 0.602 nan 8.240 nan 0.000 0.444 93 A N 1.445 124.100 122.820 -0.276 0.000 1.933 93 A HA 0.110 4.430 4.320 -0.000 0.000 0.218 93 A C 2.641 180.200 177.584 -0.042 0.000 1.175 93 A CA 1.893 53.696 52.037 -0.389 0.000 0.628 93 A CB -1.100 17.268 19.000 -1.054 0.000 0.814 93 A HN 0.511 nan 8.150 nan 0.000 0.444 94 A N -1.124 121.755 122.820 0.099 0.000 1.902 94 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 94 A C 2.304 179.961 177.584 0.121 0.000 1.181 94 A CA 2.333 54.516 52.037 0.244 0.000 0.623 94 A CB -1.305 17.802 19.000 0.179 0.000 0.818 94 A HN 0.418 nan 8.150 nan 0.000 0.443 95 T N -1.140 113.442 114.554 0.046 0.000 2.788 95 T HA -0.149 4.201 4.350 -0.000 0.000 0.268 95 T C 1.538 176.249 174.700 0.018 0.000 1.044 95 T CA 1.587 63.699 62.100 0.020 0.000 1.139 95 T CB -0.481 68.381 68.868 -0.010 0.000 0.867 95 T HN 0.541 nan 8.240 nan 0.000 0.454 96 C N 1.972 121.278 119.300 0.010 0.000 2.697 96 C HA 0.637 5.097 4.460 -0.000 0.000 0.267 96 C C 1.481 176.498 174.990 0.045 0.000 1.278 96 C CA -1.594 57.428 59.018 0.006 0.000 1.708 96 C CB -1.734 25.986 27.740 -0.035 0.000 1.860 96 C HN 0.552 nan 8.230 nan 0.000 0.589 97 A N 0.932 123.809 122.820 0.095 0.000 2.520 97 A HA 0.121 4.441 4.320 -0.000 0.000 0.245 97 A C 1.503 179.125 177.584 0.063 0.000 1.072 97 A CA 0.075 52.191 52.037 0.131 0.000 0.761 97 A CB 0.131 19.238 19.000 0.179 0.000 1.004 97 A HN 0.645 nan 8.150 nan 0.000 0.499 98 Q N 0.945 120.772 119.800 0.046 0.000 2.065 98 Q HA -0.255 4.085 4.340 -0.000 0.000 0.213 98 Q C 0.227 176.244 176.000 0.029 0.000 1.012 98 Q CA 2.399 58.218 55.803 0.026 0.000 0.876 98 Q CB -0.074 28.666 28.738 0.002 0.000 0.954 98 Q HN 0.981 nan 8.270 nan 0.000 0.413 99 D N -2.710 117.701 120.400 0.019 0.000 2.610 99 D HA 0.085 4.725 4.640 -0.000 0.000 0.271 99 D C 0.139 176.450 176.300 0.018 0.000 1.174 99 D CA -0.305 53.715 54.000 0.033 0.000 0.949 99 D CB 0.631 41.477 40.800 0.076 0.000 1.430 99 D HN 0.040 nan 8.370 nan 0.000 0.467 100 E N -0.215 120.001 120.200 0.027 0.000 2.150 100 E HA -0.082 4.268 4.350 -0.000 0.000 0.193 100 E C 1.417 178.024 176.600 0.012 0.000 0.985 100 E CA 1.893 58.305 56.400 0.020 0.000 0.814 100 E CB -0.454 29.259 29.700 0.021 0.000 0.752 100 E HN 0.523 nan 8.360 nan 0.000 0.466 101 T N 0.823 115.390 114.554 0.022 0.000 2.708 101 T HA -0.108 4.242 4.350 -0.000 0.000 0.266 101 T C 1.783 176.450 174.700 -0.054 0.000 1.037 101 T CA 1.419 63.531 62.100 0.018 0.000 1.146 101 T CB -0.276 68.635 68.868 0.072 0.000 0.865 101 T HN 0.139 nan 8.240 nan 0.000 0.435 102 L N 0.454 121.580 121.223 -0.161 0.000 2.141 102 L HA -0.026 4.314 4.340 -0.000 0.000 0.209 102 L C 2.841 179.495 176.870 -0.361 0.000 1.094 102 L CA 1.070 55.639 54.840 -0.452 0.000 0.763 102 L CB -0.452 41.247 42.059 -0.600 0.000 0.908 102 L HN 0.189 nan 8.230 nan 0.000 0.437 103 R N 0.615 121.066 120.500 -0.083 0.000 2.083 103 R HA -0.212 4.128 4.340 -0.000 0.000 0.237 103 R C 2.063 178.387 176.300 0.040 0.000 1.137 103 R CA 1.869 57.997 56.100 0.048 0.000 0.951 103 R CB -0.109 30.223 30.300 0.053 0.000 0.851 103 R HN 0.403 nan 8.270 nan 0.000 0.434 104 E N -0.530 119.677 120.200 0.012 0.000 2.106 104 E HA -0.202 4.148 4.350 -0.000 0.000 0.192 104 E C 1.760 178.375 176.600 0.025 0.000 0.984 104 E CA 1.202 57.617 56.400 0.024 0.000 0.806 104 E CB -0.215 29.502 29.700 0.028 0.000 0.750 104 E HN 0.316 nan 8.360 nan 0.000 0.458 105 F N 0.917 120.768 119.950 -0.164 0.000 2.075 105 F HA -0.220 4.307 4.527 -0.000 0.000 0.297 105 F C 1.814 177.557 175.800 -0.094 0.000 1.113 105 F CA 1.356 59.244 58.000 -0.187 0.000 1.218 105 F CB -0.201 38.595 39.000 -0.339 0.000 0.984 105 F HN -0.090 nan 8.300 nan 0.000 0.472 106 F N 1.029 120.982 119.950 0.005 0.000 2.171 106 F HA -0.101 4.426 4.527 -0.000 0.000 0.300 106 F C 2.333 178.048 175.800 -0.142 0.000 1.090 106 F CA 1.163 59.124 58.000 -0.065 0.000 1.293 106 F CB -1.306 37.772 39.000 0.129 0.000 1.013 106 F HN -0.046 nan 8.300 nan 0.000 0.486 107 K N 0.035 120.489 120.400 0.090 0.000 2.057 107 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 107 K C 2.317 178.882 176.600 -0.058 0.000 1.049 107 K CA 1.323 57.622 56.287 0.021 0.000 0.931 107 K CB -0.496 32.021 32.500 0.027 0.000 0.714 107 K HN 0.217 nan 8.250 nan 0.000 0.440 108 A N 1.728 124.477 122.820 -0.118 0.000 1.930 108 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 108 A C 1.896 179.341 177.584 -0.232 0.000 1.175 108 A CA 1.298 53.246 52.037 -0.148 0.000 0.627 108 A CB -0.148 18.766 19.000 -0.143 0.000 0.815 108 A HN 0.070 nan 8.150 nan 0.000 0.443 109 K N 0.087 120.218 120.400 -0.449 0.000 2.057 109 K HA -0.040 4.280 4.320 -0.000 0.000 0.207 109 K C 2.260 178.650 176.600 -0.349 0.000 1.049 109 K CA 1.298 57.218 56.287 -0.611 0.000 0.931 109 K CB -0.850 30.820 32.500 -1.384 0.000 0.714 109 K HN 0.443 nan 8.250 nan 0.000 0.440 110 A N 1.801 124.475 122.820 -0.244 0.000 1.908 110 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 110 A C 2.209 179.837 177.584 0.073 0.000 1.181 110 A CA 2.205 54.228 52.037 -0.024 0.000 0.627 110 A CB -0.367 18.640 19.000 0.012 0.000 0.818 110 A HN 0.233 nan 8.150 nan 0.000 0.445 111 K N 0.273 120.687 120.400 0.024 0.000 2.097 111 K HA -0.031 4.289 4.320 -0.000 0.000 0.205 111 K C 2.114 178.764 176.600 0.083 0.000 1.050 111 K CA 1.885 58.201 56.287 0.049 0.000 0.938 111 K CB -0.515 31.991 32.500 0.010 0.000 0.718 111 K HN 0.338 nan 8.250 nan 0.000 0.442 112 S N -0.239 115.503 115.700 0.069 0.000 2.382 112 S HA -0.117 4.353 4.470 -0.000 0.000 0.228 112 S C 1.636 176.369 174.600 0.221 0.000 1.027 112 S CA 1.236 59.497 58.200 0.102 0.000 0.991 112 S CB -0.487 62.752 63.200 0.064 0.000 0.823 112 S HN 0.327 nan 8.310 nan 0.000 0.469 113 Y N 2.179 122.594 120.300 0.191 0.000 2.145 113 Y HA -0.146 4.404 4.550 -0.000 0.000 0.286 113 Y C 2.392 178.459 175.900 0.278 0.000 1.145 113 Y CA 1.244 59.525 58.100 0.301 0.000 1.148 113 Y CB -0.516 38.026 38.460 0.136 0.000 0.981 113 Y HN 0.191 nan 8.280 nan 0.000 0.507 114 D N 0.018 120.609 120.400 0.319 0.000 2.133 114 D HA -0.181 4.459 4.640 -0.000 0.000 0.195 114 D C 1.941 178.358 176.300 0.195 0.000 0.997 114 D CA 1.583 55.729 54.000 0.244 0.000 0.840 114 D CB -0.254 40.640 40.800 0.158 0.000 0.947 114 D HN 0.505 nan 8.370 nan 0.000 0.452 115 E N -0.537 119.752 120.200 0.147 0.000 2.051 115 E HA -0.201 4.149 4.350 -0.000 0.000 0.192 115 E C 2.069 178.707 176.600 0.062 0.000 0.991 115 E CA 0.675 57.124 56.400 0.082 0.000 0.799 115 E CB -0.229 29.500 29.700 0.048 0.000 0.748 115 E HN 0.332 nan 8.360 nan 0.000 0.449 116 Y N 2.210 122.493 120.300 -0.029 0.000 2.224 116 Y HA -0.166 4.384 4.550 -0.000 0.000 0.289 116 Y C 1.711 177.594 175.900 -0.029 0.000 1.146 116 Y CA 1.378 59.409 58.100 -0.114 0.000 1.182 116 Y CB -0.087 38.227 38.460 -0.242 0.000 0.983 116 Y HN -0.025 nan 8.280 nan 0.000 0.524 117 N N 0.534 119.289 118.700 0.092 0.000 2.520 117 N HA -0.131 4.609 4.740 -0.000 0.000 0.185 117 N C 1.457 176.996 175.510 0.049 0.000 1.068 117 N CA 0.938 54.085 53.050 0.163 0.000 0.911 117 N CB -0.260 38.501 38.487 0.456 0.000 0.961 117 N HN 0.439 nan 8.380 nan 0.000 0.446 118 E N 0.059 120.278 120.200 0.031 0.000 2.209 118 E HA -0.132 4.218 4.350 -0.000 0.000 0.196 118 E C 1.682 178.223 176.600 -0.099 0.000 0.993 118 E CA 0.726 57.170 56.400 0.072 0.000 0.819 118 E CB -0.463 29.253 29.700 0.026 0.000 0.745 118 E HN 0.286 nan 8.360 nan 0.000 0.477 119 T N -0.215 114.111 114.554 -0.380 0.000 2.759 119 T HA -0.173 4.177 4.350 -0.000 0.000 0.269 119 T C 1.479 176.026 174.700 -0.256 0.000 1.042 119 T CA 1.131 62.957 62.100 -0.456 0.000 1.140 119 T CB -0.139 68.247 68.868 -0.804 0.000 0.864 119 T HN 0.153 nan 8.240 nan 0.000 0.455 120 Y N 0.569 120.810 120.300 -0.099 0.000 2.263 120 Y HA -0.001 4.549 4.550 -0.000 0.000 0.292 120 Y C 2.730 178.689 175.900 0.098 0.000 1.130 120 Y CA 0.905 59.002 58.100 -0.006 0.000 1.179 120 Y CB -0.651 37.630 38.460 -0.298 0.000 0.998 120 Y HN 0.399 nan 8.280 nan 0.000 0.532 121 H N -0.372 118.892 119.070 0.324 0.000 2.357 121 H HA -0.090 4.466 4.556 -0.000 0.000 0.301 121 H C 1.811 177.147 175.328 0.015 0.000 1.082 121 H CA 1.731 57.898 56.048 0.199 0.000 1.342 121 H CB -0.120 29.720 29.762 0.130 0.000 1.389 121 H HN 0.476 nan 8.280 nan 0.000 0.511 122 Q N -0.612 119.216 119.800 0.048 0.000 2.178 122 Q HA 0.011 4.351 4.340 -0.000 0.000 0.195 122 Q C 2.201 177.983 176.000 -0.363 0.000 0.960 122 Q CA 1.135 56.865 55.803 -0.123 0.000 0.843 122 Q CB 0.391 29.085 28.738 -0.073 0.000 0.927 122 Q HN 0.253 nan 8.270 nan 0.000 0.487 123 T N -0.436 113.950 114.554 -0.280 0.000 2.896 123 T HA -0.086 4.264 4.350 -0.000 0.000 0.263 123 T C 0.701 175.046 174.700 -0.592 0.000 1.050 123 T CA 0.869 62.726 62.100 -0.404 0.000 1.140 123 T CB -0.140 68.554 68.868 -0.291 0.000 0.877 123 T HN 0.349 nan 8.240 nan 0.000 0.457 124 W N 0.757 121.966 121.300 -0.152 0.000 3.278 124 W HA 0.288 4.948 4.660 -0.000 0.000 0.308 124 W C 0.350 176.951 176.519 0.137 0.000 1.253 124 W CA -0.450 56.931 57.345 0.060 0.000 1.759 124 W CB -0.070 29.494 29.460 0.173 0.000 1.093 124 W HN 0.356 nan 8.180 nan 0.000 0.648 125 H N -0.774 118.454 119.070 0.265 0.000 2.862 125 H HA -0.157 4.399 4.556 -0.000 0.000 0.290 125 H C -0.233 175.258 175.328 0.271 0.000 1.211 125 H CA 0.975 57.155 56.048 0.219 0.000 1.140 125 H CB -2.073 27.773 29.762 0.139 0.000 1.341 125 H HN 0.150 nan 8.280 nan 0.000 0.392 126 L N 0.607 122.075 121.223 0.408 0.000 2.275 126 L HA 0.311 4.651 4.340 -0.000 0.000 0.288 126 L C 1.804 178.939 176.870 0.443 0.000 1.046 126 L CA -0.190 54.906 54.840 0.427 0.000 0.805 126 L CB 1.824 44.181 42.059 0.496 0.000 1.193 126 L HN 0.042 nan 8.230 nan 0.000 0.426 127 R N 2.156 122.830 120.500 0.291 0.000 2.066 127 R HA 0.045 4.385 4.340 -0.000 0.000 0.224 127 R C -0.013 176.275 176.300 -0.019 0.000 1.122 127 R CA 0.976 57.184 56.100 0.180 0.000 0.974 127 R CB 0.551 30.905 30.300 0.091 0.000 0.871 127 R HN 0.865 nan 8.270 nan 0.000 0.435 128 E N -3.675 116.466 120.200 -0.099 0.000 2.417 128 E HA 0.214 4.564 4.350 -0.000 0.000 0.280 128 E C -0.434 176.175 176.600 0.014 0.000 1.112 128 E CA -0.105 56.073 56.400 -0.371 0.000 0.863 128 E CB 0.578 30.163 29.700 -0.193 0.000 1.346 128 E HN -0.043 nan 8.360 nan 0.000 0.443 129 A N 1.143 124.013 122.820 0.084 0.000 1.940 129 A HA -0.198 4.122 4.320 -0.000 0.000 0.219 129 A C 2.131 179.865 177.584 0.249 0.000 1.176 129 A CA 2.516 54.723 52.037 0.282 0.000 0.631 129 A CB -1.039 18.001 19.000 0.068 0.000 0.814 129 A HN 0.728 nan 8.150 nan 0.000 0.446 130 S N -0.704 115.070 115.700 0.122 0.000 2.469 130 S HA 0.052 4.522 4.470 -0.000 0.000 0.238 130 S C 1.663 176.323 174.600 0.100 0.000 0.998 130 S CA 1.017 59.277 58.200 0.100 0.000 0.957 130 S CB -0.701 62.526 63.200 0.046 0.000 0.764 130 S HN 0.691 nan 8.310 nan 0.000 0.514 131 G N 0.663 109.533 108.800 0.116 0.000 2.985 131 G HA2 0.437 4.397 3.960 -0.000 0.000 0.209 131 G HA3 0.437 4.397 3.960 -0.000 0.000 0.209 131 G C 0.187 175.163 174.900 0.125 0.000 1.165 131 G CA -0.264 44.902 45.100 0.111 0.000 0.776 131 G HN 0.457 nan 8.290 nan 0.000 0.541 132 L N 0.160 121.471 121.223 0.147 0.000 2.333 132 L HA 0.573 4.913 4.340 -0.000 0.000 0.269 132 L C -0.557 176.323 176.870 0.016 0.000 1.010 132 L CA -1.067 53.833 54.840 0.101 0.000 0.818 132 L CB 2.513 44.663 42.059 0.153 0.000 1.306 132 L HN -0.142 nan 8.230 nan 0.000 0.430 133 I N 3.393 123.933 120.570 -0.050 0.000 2.388 133 I HA 0.270 4.440 4.170 -0.000 0.000 0.281 133 I C -1.952 174.036 176.117 -0.215 0.000 1.046 133 I CA -1.619 59.618 61.300 -0.105 0.000 1.187 133 I CB 1.090 39.058 38.000 -0.054 0.000 1.351 133 I HN 0.370 nan 8.210 nan 0.000 0.472 134 P HA 0.170 nan 4.420 nan 0.000 0.275 134 P C 0.305 177.437 177.300 -0.281 0.000 1.228 134 P CA -0.061 62.710 63.100 -0.548 0.000 0.786 134 P CB 0.939 31.954 31.700 -1.140 0.000 0.927 135 G N 1.115 109.794 108.800 -0.202 0.000 2.664 135 G HA2 0.091 4.051 3.960 -0.000 0.000 0.242 135 G HA3 0.091 4.051 3.960 -0.000 0.000 0.242 135 G C 1.034 175.872 174.900 -0.103 0.000 1.225 135 G CA -0.196 44.833 45.100 -0.119 0.000 0.849 135 G HN 0.472 nan 8.290 nan 0.000 0.581 136 T N 0.377 114.896 114.554 -0.058 0.000 2.684 136 T HA -0.131 4.219 4.350 -0.000 0.000 0.267 136 T C 1.919 176.612 174.700 -0.012 0.000 1.036 136 T CA 1.828 63.909 62.100 -0.032 0.000 1.148 136 T CB -0.202 68.658 68.868 -0.013 0.000 0.863 136 T HN 0.527 nan 8.240 nan 0.000 0.436 137 D N 0.574 120.974 120.400 0.000 0.000 2.097 137 D HA -0.013 4.627 4.640 -0.000 0.000 0.197 137 D C 2.077 178.391 176.300 0.024 0.000 0.984 137 D CA 0.674 54.698 54.000 0.040 0.000 0.826 137 D CB -0.362 40.465 40.800 0.046 0.000 0.973 137 D HN 0.256 nan 8.370 nan 0.000 0.460 138 I N 1.179 121.757 120.570 0.014 0.000 2.315 138 I HA -0.209 3.961 4.170 -0.000 0.000 0.248 138 I C 2.205 178.393 176.117 0.118 0.000 1.117 138 I CA 1.222 62.571 61.300 0.081 0.000 1.404 138 I CB -0.045 37.976 38.000 0.035 0.000 1.071 138 I HN -0.149 nan 8.210 nan 0.000 0.419 139 K N 0.272 120.678 120.400 0.010 0.000 2.026 139 K HA -0.230 4.090 4.320 -0.000 0.000 0.208 139 K C 1.740 178.362 176.600 0.037 0.000 1.048 139 K CA 2.076 58.396 56.287 0.054 0.000 0.929 139 K CB -0.201 32.277 32.500 -0.037 0.000 0.713 139 K HN 0.268 nan 8.250 nan 0.000 0.439 140 D N -0.244 120.128 120.400 -0.046 0.000 2.117 140 D HA -0.195 4.445 4.640 -0.000 0.000 0.197 140 D C 1.770 177.840 176.300 -0.383 0.000 0.987 140 D CA 0.919 54.837 54.000 -0.137 0.000 0.829 140 D CB -0.419 40.330 40.800 -0.084 0.000 0.961 140 D HN 0.252 nan 8.370 nan 0.000 0.460 141 Y N 1.719 121.559 120.300 -0.766 0.000 2.145 141 Y HA -0.145 4.405 4.550 -0.000 0.000 0.286 141 Y C 2.274 178.083 175.900 -0.153 0.000 1.145 141 Y CA 1.216 58.868 58.100 -0.748 0.000 1.148 141 Y CB -0.893 37.340 38.460 -0.378 0.000 0.981 141 Y HN -0.052 nan 8.280 nan 0.000 0.507 142 A N 0.014 122.855 122.820 0.034 0.000 1.933 142 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 142 A C 1.994 179.537 177.584 -0.069 0.000 1.175 142 A CA 1.844 53.817 52.037 -0.106 0.000 0.628 142 A CB -0.745 18.212 19.000 -0.072 0.000 0.814 142 A HN 0.466 nan 8.150 nan 0.000 0.444 143 D N -1.715 118.694 120.400 0.014 0.000 2.144 143 D HA -0.151 4.489 4.640 -0.000 0.000 0.199 143 D C 1.629 177.994 176.300 0.108 0.000 0.984 143 D CA 1.380 55.403 54.000 0.039 0.000 0.834 143 D CB -0.384 40.447 40.800 0.051 0.000 0.955 143 D HN 0.588 nan 8.370 nan 0.000 0.465 144 Y N 1.834 122.146 120.300 0.021 0.000 2.200 144 Y HA -0.124 4.426 4.550 -0.000 0.000 0.290 144 Y C 2.027 178.007 175.900 0.134 0.000 1.137 144 Y CA 1.451 59.637 58.100 0.143 0.000 1.163 144 Y CB -0.055 38.539 38.460 0.223 0.000 0.988 144 Y HN -0.017 nan 8.280 nan 0.000 0.518 145 E N -0.280 119.914 120.200 -0.010 0.000 2.110 145 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 145 E C 2.351 178.788 176.600 -0.272 0.000 0.988 145 E CA 0.926 57.201 56.400 -0.207 0.000 0.804 145 E CB -0.304 29.227 29.700 -0.282 0.000 0.745 145 E HN 0.538 nan 8.360 nan 0.000 0.458 146 A N 1.002 123.702 122.820 -0.200 0.000 1.933 146 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 146 A C 2.050 179.553 177.584 -0.135 0.000 1.175 146 A CA 1.416 53.342 52.037 -0.185 0.000 0.628 146 A CB -0.732 18.190 19.000 -0.130 0.000 0.814 146 A HN 0.425 nan 8.150 nan 0.000 0.444 147 Y N 0.835 121.018 120.300 -0.195 0.000 2.145 147 Y HA -0.190 4.360 4.550 -0.000 0.000 0.286 147 Y C 2.252 178.012 175.900 -0.233 0.000 1.145 147 Y CA 1.928 59.921 58.100 -0.179 0.000 1.148 147 Y CB -0.651 37.727 38.460 -0.136 0.000 0.981 147 Y HN 0.048 nan 8.280 nan 0.000 0.507 148 V N 0.956 120.516 119.914 -0.590 0.000 2.287 148 V HA -0.346 3.774 4.120 -0.000 0.000 0.248 148 V C 2.783 178.614 176.094 -0.439 0.000 1.053 148 V CA 2.057 63.985 62.300 -0.620 0.000 1.027 148 V CB -1.749 29.784 31.823 -0.483 0.000 0.646 148 V HN 0.594 nan 8.190 nan 0.000 0.447 149 A N 0.227 122.815 122.820 -0.386 0.000 1.908 149 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 149 A C 2.311 179.721 177.584 -0.289 0.000 1.181 149 A CA 2.114 53.930 52.037 -0.369 0.000 0.627 149 A CB -0.965 17.793 19.000 -0.404 0.000 0.818 149 A HN 0.571 nan 8.150 nan 0.000 0.445 150 G N -2.377 106.267 108.800 -0.258 0.000 2.719 150 G HA2 0.224 4.184 3.960 -0.000 0.000 0.211 150 G HA3 0.224 4.184 3.960 -0.000 0.000 0.211 150 G C 1.284 176.081 174.900 -0.171 0.000 1.140 150 G CA 1.054 46.045 45.100 -0.181 0.000 0.790 150 G HN 0.490 nan 8.290 nan 0.000 0.529 151 S N -0.551 114.985 115.700 -0.272 0.000 2.604 151 S HA 0.426 4.896 4.470 -0.000 0.000 0.235 151 S C 0.411 174.851 174.600 -0.267 0.000 1.043 151 S CA -0.367 57.683 58.200 -0.250 0.000 0.997 151 S CB 0.506 63.543 63.200 -0.272 0.000 0.956 151 S HN 0.095 nan 8.310 nan 0.000 0.535 152 L N 1.078 122.120 121.223 -0.301 0.000 2.313 152 L HA 0.756 5.096 4.340 -0.000 0.000 0.268 152 L C 0.283 177.157 176.870 0.006 0.000 1.010 152 L CA -1.280 53.462 54.840 -0.165 0.000 0.814 152 L CB 0.969 42.861 42.059 -0.279 0.000 1.304 152 L HN 0.087 nan 8.230 nan 0.000 0.441 153 A N 0.494 123.421 122.820 0.178 0.000 2.483 153 A HA 0.162 4.482 4.320 -0.000 0.000 0.238 153 A C 1.248 178.885 177.584 0.089 0.000 1.070 153 A CA 0.068 52.185 52.037 0.132 0.000 0.770 153 A CB 0.292 19.372 19.000 0.133 0.000 1.008 153 A HN 0.833 nan 8.150 nan 0.000 0.497 154 S N 2.052 117.769 115.700 0.028 0.000 2.365 154 S HA -0.121 4.349 4.470 -0.000 0.000 0.225 154 S C -0.658 173.999 174.600 0.095 0.000 1.039 154 S CA 2.181 60.435 58.200 0.089 0.000 1.033 154 S CB -1.174 62.109 63.200 0.138 0.000 0.887 154 S HN 0.754 nan 8.310 nan 0.000 0.447 155 P HA -0.007 nan 4.420 nan 0.000 0.222 155 P C 0.138 177.390 177.300 -0.080 0.000 1.147 155 P CA 0.734 63.739 63.100 -0.158 0.000 0.790 155 P CB -0.079 31.457 31.700 -0.273 0.000 0.780 159 V N 1.063 121.146 119.914 0.282 0.000 2.270 159 V HA -0.075 4.045 4.120 -0.000 0.000 0.245 159 V C 1.632 177.950 176.094 0.373 0.000 1.043 159 V CA 2.199 64.717 62.300 0.363 0.000 1.014 159 V CB -0.476 31.572 31.823 0.375 0.000 0.645 159 V HN 0.491 nan 8.190 nan 0.000 0.447 163 P HA -0.201 nan 4.420 nan 0.000 0.216 163 P C 1.706 179.220 177.300 0.357 0.000 1.157 163 P CA 2.324 65.518 63.100 0.158 0.000 0.880 163 P CB -0.206 31.441 31.700 -0.089 0.000 0.791 164 C N -1.053 118.450 119.300 0.339 0.000 2.432 164 C HA 0.002 4.462 4.460 -0.000 0.000 0.280 164 C C 2.230 177.340 174.990 0.199 0.000 1.353 164 C CA 0.405 59.591 59.018 0.280 0.000 1.766 164 C CB -1.745 26.086 27.740 0.151 0.000 1.924 164 C HN 0.214 nan 8.230 nan 0.000 0.509 165 E N -0.892 119.472 120.200 0.273 0.000 2.158 165 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 165 E C 1.644 178.423 176.600 0.299 0.000 0.982 165 E CA 1.125 57.694 56.400 0.282 0.000 0.823 165 E CB -0.239 29.652 29.700 0.318 0.000 0.766 165 E HN 0.872 nan 8.360 nan 0.000 0.468 166 Y N 0.638 121.063 120.300 0.209 0.000 2.441 166 Y HA 0.020 4.570 4.550 -0.000 0.000 0.288 166 Y C 2.032 178.032 175.900 0.167 0.000 1.118 166 Y CA 0.205 58.367 58.100 0.104 0.000 1.215 166 Y CB 0.059 38.484 38.460 -0.057 0.000 1.118 166 Y HN -0.044 nan 8.280 nan 0.000 0.547 167 L N -0.686 120.757 121.223 0.367 0.000 2.046 167 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 167 L C 1.627 178.792 176.870 0.491 0.000 1.077 167 L CA 1.958 57.072 54.840 0.457 0.000 0.747 167 L CB -0.835 41.582 42.059 0.596 0.000 0.896 167 L HN 0.285 nan 8.230 nan 0.000 0.432 168 W N 0.265 121.714 121.300 0.249 0.000 2.379 168 W HA -0.024 4.636 4.660 -0.000 0.000 0.307 168 W C -0.218 176.402 176.519 0.168 0.000 1.200 168 W CA 1.202 58.723 57.345 0.293 0.000 1.297 168 W CB -2.323 27.293 29.460 0.260 0.000 1.140 168 W HN 0.211 nan 8.180 nan 0.000 0.507 169 P HA -0.198 nan 4.420 nan 0.000 0.218 169 P C 1.334 178.667 177.300 0.055 0.000 1.149 169 P CA 1.729 64.884 63.100 0.091 0.000 0.817 169 P CB -0.407 31.276 31.700 -0.028 0.000 0.785 170 W N 0.630 121.782 121.300 -0.245 0.000 2.358 170 W HA -0.142 4.518 4.660 -0.000 0.000 0.303 170 W C 1.987 178.524 176.519 0.029 0.000 1.208 170 W CA 1.337 58.562 57.345 -0.201 0.000 1.274 170 W CB -0.804 28.428 29.460 -0.381 0.000 1.138 170 W HN -0.218 nan 8.180 nan 0.000 0.515 171 I N 0.589 121.288 120.570 0.214 0.000 2.226 171 I HA -0.307 3.863 4.170 -0.000 0.000 0.245 171 I C 2.627 178.737 176.117 -0.011 0.000 1.100 171 I CA 1.534 62.780 61.300 -0.089 0.000 1.374 171 I CB -1.012 36.771 38.000 -0.362 0.000 1.057 171 I HN 0.094 nan 8.210 nan 0.000 0.413 172 A N 0.867 123.834 122.820 0.245 0.000 1.902 172 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 172 A C 2.044 179.703 177.584 0.125 0.000 1.181 172 A CA 1.843 54.067 52.037 0.313 0.000 0.623 172 A CB -0.615 18.568 19.000 0.305 0.000 0.818 172 A HN 0.405 nan 8.150 nan 0.000 0.443 173 N N -1.109 117.612 118.700 0.035 0.000 2.244 173 N HA -0.099 4.641 4.740 -0.000 0.000 0.183 173 N C 1.387 176.853 175.510 -0.074 0.000 1.016 173 N CA 1.274 54.311 53.050 -0.022 0.000 0.866 173 N CB -0.562 37.903 38.487 -0.037 0.000 0.980 173 N HN 0.546 nan 8.380 nan 0.000 0.430 174 F N 1.447 121.209 119.950 -0.314 0.000 2.113 174 F HA 0.025 4.552 4.527 -0.000 0.000 0.297 174 F C 1.888 177.638 175.800 -0.084 0.000 1.103 174 F CA 1.093 58.902 58.000 -0.318 0.000 1.248 174 F CB -0.165 38.462 39.000 -0.621 0.000 0.999 174 F HN -0.079 nan 8.300 nan 0.000 0.475 175 L N -0.140 121.205 121.223 0.204 0.000 2.492 175 L HA -0.080 4.260 4.340 -0.000 0.000 0.223 175 L C 1.978 178.926 176.870 0.131 0.000 1.132 175 L CA 0.559 55.529 54.840 0.217 0.000 0.850 175 L CB -0.772 41.356 42.059 0.115 0.000 0.966 175 L HN 0.164 nan 8.230 nan 0.000 0.454 176 D N 1.262 121.698 120.400 0.060 0.000 2.127 176 D HA -0.215 4.425 4.640 -0.000 0.000 0.190 176 D C 1.960 178.242 176.300 -0.030 0.000 1.000 176 D CA 1.869 55.882 54.000 0.022 0.000 0.839 176 D CB -0.018 40.781 40.800 -0.002 0.000 0.955 176 D HN 0.267 nan 8.370 nan 0.000 0.446 177 G N -2.215 106.515 108.800 -0.116 0.000 2.848 177 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.208 177 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.208 177 G C 0.870 175.562 174.900 -0.346 0.000 1.152 177 G CA 0.114 45.070 45.100 -0.240 0.000 0.789 177 G HN 0.326 nan 8.290 nan 0.000 0.531 178 Y N 0.252 120.494 120.300 -0.096 0.000 2.458 178 Y HA 0.242 4.792 4.550 -0.000 0.000 0.256 178 Y C 0.753 176.629 175.900 -0.040 0.000 1.159 178 Y CA 0.104 58.166 58.100 -0.063 0.000 1.261 178 Y CB 0.872 39.308 38.460 -0.040 0.000 1.119 178 Y HN -0.046 nan 8.280 nan 0.000 0.524 179 T N 2.872 117.470 114.554 0.072 0.000 2.893 179 T HA 0.310 4.660 4.350 -0.000 0.000 0.324 179 T C -2.735 171.972 174.700 0.011 0.000 1.082 179 T CA -1.720 60.405 62.100 0.042 0.000 0.983 179 T CB 1.198 70.091 68.868 0.043 0.000 1.005 179 T HN -0.224 nan 8.240 nan 0.000 0.475 180 P HA 0.067 nan 4.420 nan 0.000 0.266 180 P C 1.367 178.666 177.300 -0.002 0.000 1.195 180 P CA -0.118 62.979 63.100 -0.006 0.000 0.768 180 P CB 0.452 32.149 31.700 -0.004 0.000 0.838 181 T N -1.378 113.174 114.554 -0.003 0.000 2.881 181 T HA -0.142 4.208 4.350 -0.000 0.000 0.270 181 T C 1.077 175.780 174.700 0.006 0.000 1.068 181 T CA 1.235 63.337 62.100 0.004 0.000 1.131 181 T CB -0.623 68.248 68.868 0.005 0.000 0.871 181 T HN 0.248 nan 8.240 nan 0.000 0.479 182 N N 1.919 120.620 118.700 0.002 0.000 2.314 182 N HA 0.155 4.895 4.740 -0.000 0.000 0.200 182 N C 0.402 175.910 175.510 -0.003 0.000 1.135 182 N CA 0.153 53.204 53.050 0.002 0.000 0.835 182 N CB 0.357 38.844 38.487 0.001 0.000 0.989 182 N HN 0.718 nan 8.380 nan 0.000 0.478 183 S N -0.461 115.237 115.700 -0.004 0.000 2.652 183 S HA 0.222 4.692 4.470 -0.000 0.000 0.270 183 S C 1.262 175.848 174.600 -0.024 0.000 1.243 183 S CA -0.658 57.539 58.200 -0.006 0.000 0.999 183 S CB 1.417 64.619 63.200 0.004 0.000 0.973 183 S HN 0.019 nan 8.310 nan 0.000 0.544 184 L N 0.324 121.524 121.223 -0.038 0.000 2.141 184 L HA 0.171 4.511 4.340 -0.000 0.000 0.209 184 L C 0.969 177.671 176.870 -0.280 0.000 1.094 184 L CA 1.628 56.382 54.840 -0.144 0.000 0.763 184 L CB -0.631 41.313 42.059 -0.191 0.000 0.908 184 L HN 0.836 nan 8.230 nan 0.000 0.437 185 Y N -2.029 118.151 120.300 -0.200 0.000 2.607 185 Y HA 0.181 4.731 4.550 -0.000 0.000 0.266 185 Y C 2.006 177.544 175.900 -0.603 0.000 1.178 185 Y CA -0.302 57.451 58.100 -0.579 0.000 1.226 185 Y CB -0.056 38.090 38.460 -0.523 0.000 1.144 185 Y HN 0.055 nan 8.280 nan 0.000 0.528 186 R N 1.315 121.700 120.500 -0.193 0.000 2.127 186 R HA -0.228 4.112 4.340 -0.000 0.000 0.238 186 R C 1.731 177.927 176.300 -0.173 0.000 1.134 186 R CA 2.045 58.078 56.100 -0.112 0.000 0.975 186 R CB -1.173 29.110 30.300 -0.029 0.000 0.865 186 R HN 0.458 nan 8.270 nan 0.000 0.447 187 F N -2.182 117.651 119.950 -0.196 0.000 2.192 187 F HA -0.122 4.405 4.527 -0.000 0.000 0.301 187 F C 1.902 177.356 175.800 -0.576 0.000 1.079 187 F CA 0.754 58.423 58.000 -0.552 0.000 1.303 187 F CB -1.241 37.222 39.000 -0.895 0.000 1.024 187 F HN 0.066 nan 8.300 nan 0.000 0.494 188 W N 1.392 122.099 121.300 -0.989 0.000 2.338 188 W HA -0.163 4.497 4.660 -0.000 0.000 0.304 188 W C 2.136 178.641 176.519 -0.022 0.000 1.212 188 W CA 1.848 58.986 57.345 -0.345 0.000 1.264 188 W CB -0.052 29.228 29.460 -0.299 0.000 1.142 188 W HN -0.012 nan 8.180 nan 0.000 0.512 189 I N 0.492 121.201 120.570 0.232 0.000 2.202 189 I HA -0.239 3.931 4.170 -0.000 0.000 0.242 189 I C 2.219 178.419 176.117 0.138 0.000 1.091 189 I CA 1.581 63.018 61.300 0.228 0.000 1.368 189 I CB -1.698 36.390 38.000 0.147 0.000 1.058 189 I HN 0.059 nan 8.210 nan 0.000 0.410 190 E N -0.164 120.103 120.200 0.111 0.000 2.106 190 E HA -0.216 4.133 4.350 -0.000 0.000 0.192 190 E C 2.139 178.943 176.600 0.341 0.000 0.984 190 E CA 1.115 57.632 56.400 0.195 0.000 0.806 190 E CB -0.319 29.515 29.700 0.223 0.000 0.750 190 E HN 0.533 nan 8.360 nan 0.000 0.458 191 W N 1.161 122.504 121.300 0.072 0.000 2.518 191 W HA 0.075 4.735 4.660 -0.000 0.000 0.273 191 W C 1.628 178.098 176.519 -0.082 0.000 1.247 191 W CA 0.131 57.490 57.345 0.023 0.000 1.288 191 W CB -0.539 28.982 29.460 0.102 0.000 1.107 191 W HN 0.093 nan 8.180 nan 0.000 0.586 192 N N -1.161 117.576 118.700 0.061 0.000 2.273 192 N HA 0.082 4.822 4.740 -0.000 0.000 0.192 192 N C 1.054 176.572 175.510 0.014 0.000 1.132 192 N CA 0.492 53.504 53.050 -0.063 0.000 0.887 192 N CB 0.759 38.994 38.487 -0.421 0.000 1.048 192 N HN -0.042 nan 8.380 nan 0.000 0.490 193 G N -0.539 108.296 108.800 0.058 0.000 2.543 193 G HA2 0.547 4.507 3.960 -0.000 0.000 0.290 193 G HA3 0.547 4.507 3.960 -0.000 0.000 0.290 193 G C 0.383 175.309 174.900 0.044 0.000 1.310 193 G CA 0.295 45.433 45.100 0.063 0.000 1.025 193 G HN 0.314 nan 8.290 nan 0.000 0.502 194 G N -1.970 106.854 108.800 0.040 0.000 2.610 194 G HA2 0.107 4.067 3.960 -0.000 0.000 0.304 194 G HA3 0.107 4.067 3.960 -0.000 0.000 0.304 194 G C -0.061 174.854 174.900 0.026 0.000 1.309 194 G CA -0.164 44.958 45.100 0.037 0.000 0.906 194 G HN 1.159 nan 8.290 nan 0.000 0.521 195 T N 3.329 117.903 114.554 0.033 0.000 2.817 195 T HA 0.459 4.809 4.350 -0.000 0.000 0.295 195 T C -1.689 172.965 174.700 -0.077 0.000 0.958 195 T CA 0.328 62.449 62.100 0.034 0.000 1.157 195 T CB 1.269 70.189 68.868 0.086 0.000 0.898 195 T HN 0.546 nan 8.240 nan 0.000 0.536 196 P HA 0.189 nan 4.420 nan 0.000 0.226 196 P C 0.569 177.585 177.300 -0.474 0.000 1.783 196 P CA -0.289 62.618 63.100 -0.322 0.000 0.980 196 P CB -0.008 31.512 31.700 -0.300 0.000 1.967 197 N N 1.176 119.759 118.700 -0.195 0.000 2.166 197 N HA -0.112 4.628 4.740 -0.000 0.000 0.186 197 N C 2.058 177.572 175.510 0.006 0.000 1.019 197 N CA 1.594 54.615 53.050 -0.047 0.000 0.856 197 N CB -0.464 38.039 38.487 0.027 0.000 0.993 197 N HN 0.341 nan 8.380 nan 0.000 0.426 198 G N 0.981 109.783 108.800 0.004 0.000 2.418 198 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.217 198 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.217 198 G C 1.700 176.688 174.900 0.148 0.000 1.158 198 G CA 1.125 46.275 45.100 0.083 0.000 0.771 198 G HN 0.420 nan 8.290 nan 0.000 0.545 199 A N 0.087 122.981 122.820 0.123 0.000 1.877 199 A HA 0.035 4.355 4.320 -0.000 0.000 0.216 199 A C 2.270 179.943 177.584 0.147 0.000 1.186 199 A CA 1.573 53.754 52.037 0.239 0.000 0.620 199 A CB -0.629 18.589 19.000 0.363 0.000 0.822 199 A HN 0.344 nan 8.150 nan 0.000 0.443 200 Y N 0.142 120.388 120.300 -0.089 0.000 2.145 200 Y HA -0.115 4.435 4.550 -0.000 0.000 0.286 200 Y C 1.820 177.596 175.900 -0.207 0.000 1.145 200 Y CA 0.559 58.445 58.100 -0.357 0.000 1.148 200 Y CB -1.209 37.124 38.460 -0.210 0.000 0.981 200 Y HN 0.509 nan 8.280 nan 0.000 0.507 207 E N 0.562 120.768 120.200 0.010 0.000 2.160 207 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 207 E C 1.782 178.352 176.600 -0.049 0.000 0.991 207 E CA 2.117 58.511 56.400 -0.010 0.000 0.810 207 E CB -0.072 29.613 29.700 -0.025 0.000 0.742 207 E HN 0.692 nan 8.360 nan 0.000 0.466 208 Q N -1.517 118.231 119.800 -0.087 0.000 2.364 208 Q HA -0.117 4.223 4.340 -0.000 0.000 0.207 208 Q C 0.598 176.324 176.000 -0.457 0.000 0.970 208 Q CA 0.905 56.556 55.803 -0.252 0.000 0.888 208 Q CB 0.081 28.635 28.738 -0.306 0.000 0.951 208 Q HN 0.447 nan 8.270 nan 0.000 0.469 209 Y N -1.392 118.850 120.300 -0.097 0.000 2.612 209 Y HA 0.221 4.771 4.550 -0.000 0.000 0.250 209 Y C 1.716 177.561 175.900 -0.092 0.000 1.175 209 Y CA -0.516 57.526 58.100 -0.098 0.000 1.205 209 Y CB 0.366 38.754 38.460 -0.120 0.000 1.201 209 Y HN -0.050 nan 8.280 nan 0.000 0.532 210 R N 1.404 121.914 120.500 0.017 0.000 2.103 210 R HA -0.193 4.147 4.340 -0.000 0.000 0.242 210 R C 1.533 177.831 176.300 -0.004 0.000 1.142 210 R CA 2.309 58.412 56.100 0.005 0.000 0.960 210 R CB -0.187 30.112 30.300 -0.001 0.000 0.858 210 R HN 0.440 nan 8.270 nan 0.000 0.439 211 D N -0.156 120.233 120.400 -0.018 0.000 2.350 211 D HA -0.151 4.489 4.640 -0.000 0.000 0.216 211 D C 0.784 177.083 176.300 -0.002 0.000 0.968 211 D CA 0.878 54.870 54.000 -0.013 0.000 0.894 211 D CB -0.071 40.711 40.800 -0.030 0.000 0.909 211 D HN 0.195 nan 8.370 nan 0.000 0.520 212 K N 0.431 120.835 120.400 0.006 0.000 2.404 212 K HA 0.225 4.545 4.320 -0.000 0.000 0.194 212 K C 1.088 177.673 176.600 -0.024 0.000 1.023 212 K CA -0.044 56.253 56.287 0.016 0.000 1.094 212 K CB 1.016 33.561 32.500 0.075 0.000 0.841 212 K HN 0.484 nan 8.250 nan 0.000 0.523 213 I N -2.772 117.770 120.570 -0.046 0.000 3.108 213 I HA 0.397 4.567 4.170 -0.000 0.000 0.312 213 I C -0.836 175.319 176.117 0.063 0.000 1.095 213 I CA -1.121 60.135 61.300 -0.073 0.000 1.000 213 I CB 1.962 39.747 38.000 -0.357 0.000 1.229 213 I HN -0.315 nan 8.210 nan 0.000 0.454 214 D N 2.541 123.059 120.400 0.197 0.000 2.313 214 D HA 0.160 4.800 4.640 -0.000 0.000 0.239 214 D C 0.577 176.997 176.300 0.200 0.000 1.142 214 D CA 0.099 54.210 54.000 0.185 0.000 0.847 214 D CB 1.404 42.322 40.800 0.196 0.000 1.082 214 D HN 0.643 nan 8.370 nan 0.000 0.480 215 E N 2.209 122.483 120.200 0.123 0.000 2.150 215 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 215 E C 0.708 177.372 176.600 0.106 0.000 0.985 215 E CA 0.681 57.147 56.400 0.109 0.000 0.814 215 E CB 0.353 30.092 29.700 0.065 0.000 0.752 215 E HN 0.522 nan 8.360 nan 0.000 0.466 216 D N 0.857 121.311 120.400 0.091 0.000 2.117 216 D HA -0.162 4.478 4.640 -0.000 0.000 0.197 216 D C 1.849 178.202 176.300 0.087 0.000 0.987 216 D CA 1.088 55.133 54.000 0.074 0.000 0.829 216 D CB -0.076 40.757 40.800 0.055 0.000 0.961 216 D HN -0.043 nan 8.370 nan 0.000 0.460 217 K N 1.197 121.661 120.400 0.107 0.000 2.057 217 K HA 0.009 4.329 4.320 -0.000 0.000 0.206 217 K C 1.825 178.497 176.600 0.121 0.000 1.050 217 K CA 1.346 57.673 56.287 0.067 0.000 0.935 217 K CB -0.503 31.999 32.500 0.003 0.000 0.715 217 K HN 0.006 nan 8.250 nan 0.000 0.439 218 A N 0.152 123.131 122.820 0.265 0.000 1.908 218 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 218 A C 2.326 180.046 177.584 0.227 0.000 1.181 218 A CA 1.942 54.165 52.037 0.310 0.000 0.627 218 A CB -0.855 18.310 19.000 0.275 0.000 0.818 218 A HN 0.128 nan 8.150 nan 0.000 0.445 219 V N 0.123 120.127 119.914 0.149 0.000 2.295 219 V HA -0.278 3.842 4.120 -0.000 0.000 0.246 219 V C 2.566 178.752 176.094 0.154 0.000 1.049 219 V CA 2.316 64.689 62.300 0.122 0.000 1.024 219 V CB -0.700 31.160 31.823 0.062 0.000 0.648 219 V HN 0.788 nan 8.190 nan 0.000 0.447 220 E N 0.081 120.352 120.200 0.119 0.000 2.058 220 E HA -0.242 4.108 4.350 -0.000 0.000 0.194 220 E C 2.206 178.898 176.600 0.154 0.000 0.997 220 E CA 1.906 58.365 56.400 0.099 0.000 0.801 220 E CB -0.167 29.575 29.700 0.070 0.000 0.746 220 E HN 0.619 nan 8.360 nan 0.000 0.450 221 I N 0.149 120.850 120.570 0.217 0.000 2.202 221 I HA -0.228 3.942 4.170 -0.000 0.000 0.242 221 I C 2.343 178.666 176.117 0.342 0.000 1.091 221 I CA 0.920 62.416 61.300 0.326 0.000 1.368 221 I CB -0.320 37.832 38.000 0.253 0.000 1.058 221 I HN 0.154 nan 8.210 nan 0.000 0.410 222 F N 2.110 122.162 119.950 0.171 0.000 2.134 222 F HA -0.252 4.275 4.527 -0.000 0.000 0.299 222 F C 2.333 178.189 175.800 0.094 0.000 1.097 222 F CA 1.738 59.828 58.000 0.150 0.000 1.264 222 F CB -0.286 38.779 39.000 0.108 0.000 1.001 222 F HN 0.085 nan 8.300 nan 0.000 0.479 223 N N -0.361 118.478 118.700 0.231 0.000 2.244 223 N HA -0.126 4.614 4.740 -0.000 0.000 0.183 223 N C 1.781 177.236 175.510 -0.092 0.000 1.016 223 N CA 1.771 54.858 53.050 0.061 0.000 0.866 223 N CB -0.895 37.618 38.487 0.043 0.000 0.980 223 N HN 0.279 nan 8.380 nan 0.000 0.430 224 T N 1.135 115.632 114.554 -0.094 0.000 2.708 224 T HA -0.014 4.336 4.350 -0.000 0.000 0.266 224 T C 1.178 175.709 174.700 -0.282 0.000 1.037 224 T CA 1.142 63.067 62.100 -0.292 0.000 1.146 224 T CB -0.363 68.273 68.868 -0.386 0.000 0.865 224 T HN 0.363 nan 8.240 nan 0.000 0.435 228 Y N 2.262 122.320 120.300 -0.403 0.000 2.181 228 Y HA 0.069 4.619 4.550 -0.000 0.000 0.288 228 Y C 2.124 177.760 175.900 -0.440 0.000 1.146 228 Y CA 1.526 59.299 58.100 -0.546 0.000 1.164 228 Y CB -0.198 37.611 38.460 -1.085 0.000 0.982 228 Y HN 0.150 nan 8.280 nan 0.000 0.515 229 E N -0.207 119.863 120.200 -0.216 0.000 2.058 229 E HA -0.227 4.123 4.350 -0.000 0.000 0.194 229 E C 2.292 178.985 176.600 0.156 0.000 0.997 229 E CA 1.261 57.705 56.400 0.072 0.000 0.801 229 E CB -0.732 29.126 29.700 0.263 0.000 0.746 229 E HN 0.379 nan 8.360 nan 0.000 0.450 230 L N 1.609 122.887 121.223 0.090 0.000 2.046 230 L HA -0.167 4.173 4.340 -0.000 0.000 0.208 230 L C 2.030 178.937 176.870 0.062 0.000 1.077 230 L CA 1.881 56.780 54.840 0.099 0.000 0.747 230 L CB -0.276 41.787 42.059 0.006 0.000 0.896 230 L HN -0.071 nan 8.230 nan 0.000 0.432 231 K N -1.189 119.211 120.400 0.000 0.000 2.057 231 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 231 K C 1.953 178.554 176.600 0.001 0.000 1.049 231 K CA 1.507 57.795 56.287 0.002 0.000 0.931 231 K CB -0.293 32.215 32.500 0.013 0.000 0.714 231 K HN 0.246 nan 8.250 nan 0.000 0.440 232 V N 0.749 120.644 119.914 -0.032 0.000 2.295 232 V HA -0.235 3.885 4.120 -0.000 0.000 0.246 232 V C 1.963 177.933 176.094 -0.206 0.000 1.049 232 V CA 1.751 63.969 62.300 -0.137 0.000 1.024 232 V CB -0.493 31.200 31.823 -0.217 0.000 0.648 232 V HN 0.161 nan 8.190 nan 0.000 0.447 233 F N 0.668 120.562 119.950 -0.094 0.000 2.186 233 F HA -0.144 4.383 4.527 -0.000 0.000 0.299 233 F C 2.584 178.318 175.800 -0.111 0.000 1.090 233 F CA 1.800 59.681 58.000 -0.199 0.000 1.307 233 F CB -1.291 37.603 39.000 -0.176 0.000 1.019 233 F HN 0.091 nan 8.300 nan 0.000 0.489 234 T N -0.767 113.854 114.554 0.110 0.000 2.708 234 T HA -0.185 4.165 4.350 -0.000 0.000 0.266 234 T C 2.207 176.925 174.700 0.030 0.000 1.037 234 T CA 1.818 63.954 62.100 0.059 0.000 1.146 234 T CB -0.571 68.318 68.868 0.034 0.000 0.865 234 T HN 0.378 nan 8.240 nan 0.000 0.435 235 S N 1.726 117.431 115.700 0.008 0.000 2.489 235 S HA -0.040 4.430 4.470 -0.000 0.000 0.228 235 S C 2.218 176.818 174.600 -0.001 0.000 0.995 235 S CA 0.917 59.116 58.200 -0.002 0.000 0.934 235 S CB -0.529 62.663 63.200 -0.013 0.000 0.771 235 S HN 0.583 nan 8.310 nan 0.000 0.522 236 S N 2.317 118.015 115.700 -0.003 0.000 2.419 236 S HA -0.131 4.339 4.470 -0.000 0.000 0.233 236 S C 1.805 176.445 174.600 0.068 0.000 1.016 236 S CA 1.414 59.623 58.200 0.017 0.000 0.974 236 S CB -1.414 61.787 63.200 0.002 0.000 0.786 236 S HN 0.791 nan 8.310 nan 0.000 0.492 237 T N -1.088 113.506 114.554 0.067 0.000 3.069 237 T HA 0.447 4.797 4.350 -0.000 0.000 0.252 237 T C 0.389 175.104 174.700 0.026 0.000 1.053 237 T CA -0.435 61.695 62.100 0.050 0.000 0.964 237 T CB -0.551 68.335 68.868 0.030 0.000 1.005 237 T HN 0.392 nan 8.240 nan 0.000 0.532 238 I N 2.731 123.314 120.570 0.021 0.000 2.282 238 I HA 0.370 4.540 4.170 -0.000 0.000 0.290 238 I C -0.195 175.931 176.117 0.015 0.000 1.090 238 I CA -0.582 60.725 61.300 0.013 0.000 1.231 238 I CB 0.505 38.509 38.000 0.007 0.000 1.434 238 I HN 0.127 nan 8.210 nan 0.000 0.487 239 L N 0.000 121.234 121.223 0.018 0.000 2.949 239 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 239 L CA 0.000 54.853 54.840 0.022 0.000 0.813 239 L CB 0.000 42.079 42.059 0.034 0.000 0.961 239 L HN 0.000 nan 8.230 nan 0.000 0.502