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_C 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 0.000 175.959 176.300 -0.569 0.000 0.893 10 R CA 0.000 55.734 56.100 -0.610 0.000 0.921 10 R CB 0.000 29.874 30.300 -0.710 0.000 0.687 11 K N 2.528 122.712 120.400 -0.360 0.000 2.466 11 K HA 0.000 4.320 4.320 0.000 0.000 0.278 11 K C -0.430 176.060 176.600 -0.183 0.000 1.048 11 K CA 0.377 56.555 56.287 -0.181 0.000 1.088 11 K CB 0.239 32.670 32.500 -0.115 0.000 0.884 11 K HN 0.184 nan 8.250 nan 0.000 0.478 12 R N 3.740 124.120 120.500 -0.200 0.000 2.325 12 R HA 0.114 4.454 4.340 0.000 0.000 0.323 12 R C -0.948 174.970 176.300 -0.635 0.000 1.177 12 R CA 0.117 55.894 56.100 -0.539 0.000 1.018 12 R CB 0.203 30.250 30.300 -0.422 0.000 1.070 12 R HN 0.684 nan 8.270 nan 0.000 0.495 13 T N 3.018 117.074 114.554 -0.831 0.000 2.933 13 T HA 0.433 4.783 4.350 0.000 0.000 0.305 13 T C -0.672 173.476 174.700 -0.920 0.000 1.092 13 T CA -0.557 61.152 62.100 -0.652 0.000 1.008 13 T CB 0.764 69.457 68.868 -0.292 0.000 1.102 13 T HN 0.437 nan 8.240 nan 0.000 0.469 14 F N 2.189 121.982 119.950 -0.263 0.000 2.698 14 F HA 0.563 5.090 4.527 0.000 0.000 0.304 14 F C 1.333 177.068 175.800 -0.109 0.000 1.108 14 F CA -0.630 57.223 58.000 -0.244 0.000 1.263 14 F CB 0.026 38.829 39.000 -0.329 0.000 1.013 14 F HN 0.685 nan 8.300 nan 0.000 0.532 15 A N 0.972 123.807 122.820 0.024 0.000 2.466 15 A HA 0.372 4.692 4.320 0.000 0.000 0.238 15 A C 0.256 177.847 177.584 0.011 0.000 1.074 15 A CA -0.159 51.901 52.037 0.039 0.000 0.774 15 A CB -0.009 19.003 19.000 0.020 0.000 1.015 15 A HN 0.310 nan 8.150 nan 0.000 0.498 16 I N 3.815 124.395 120.570 0.016 0.000 2.379 16 I HA 0.210 4.380 4.170 0.000 0.000 0.290 16 I C -1.659 174.467 176.117 0.014 0.000 1.063 16 I CA -1.580 59.717 61.300 -0.005 0.000 1.351 16 I CB 0.961 38.956 38.000 -0.008 0.000 1.410 16 I HN 0.519 nan 8.210 nan 0.000 0.505 17 P HA 0.092 nan 4.420 nan 0.000 0.274 17 P C 0.425 177.732 177.300 0.012 0.000 1.246 17 P CA -0.339 62.765 63.100 0.006 0.000 0.795 17 P CB 1.047 32.745 31.700 -0.004 0.000 1.006 18 A N 2.047 124.875 122.820 0.014 0.000 1.948 18 A HA -0.212 4.108 4.320 0.000 0.000 0.220 18 A C 2.230 179.821 177.584 0.012 0.000 1.177 18 A CA 2.541 54.588 52.037 0.016 0.000 0.636 18 A CB -1.871 17.138 19.000 0.015 0.000 0.815 18 A HN 0.688 nan 8.150 nan 0.000 0.449 19 S N -0.591 115.114 115.700 0.007 0.000 2.442 19 S HA -0.113 4.357 4.470 0.000 0.000 0.236 19 S C 1.552 176.155 174.600 0.005 0.000 1.007 19 S CA 1.192 59.395 58.200 0.005 0.000 0.965 19 S CB -0.291 62.910 63.200 0.001 0.000 0.773 19 S HN 0.645 nan 8.310 nan 0.000 0.504 20 R N 0.195 120.698 120.500 0.005 0.000 2.509 20 R HA 0.385 4.725 4.340 0.000 0.000 0.300 20 R C -0.427 175.880 176.300 0.012 0.000 0.985 20 R CA -0.121 55.982 56.100 0.004 0.000 1.092 20 R CB 0.133 30.430 30.300 -0.005 0.000 1.237 20 R HN 0.379 nan 8.270 nan 0.000 0.546 21 L N 2.682 123.917 121.223 0.019 0.000 2.399 21 L HA 0.145 4.485 4.340 0.000 0.000 0.257 21 L C 0.262 177.146 176.870 0.023 0.000 1.236 21 L CA -0.089 54.769 54.840 0.030 0.000 1.144 21 L CB -0.072 42.008 42.059 0.035 0.000 1.379 21 L HN 0.110 nan 8.230 nan 0.000 0.414 22 T N -2.364 112.203 114.554 0.021 0.000 2.926 22 T HA 0.823 5.173 4.350 0.000 0.000 0.289 22 T C 0.696 175.407 174.700 0.018 0.000 1.054 22 T CA -0.042 62.068 62.100 0.016 0.000 1.015 22 T CB 2.323 71.197 68.868 0.011 0.000 1.167 22 T HN 0.535 nan 8.240 nan 0.000 0.526 23 G N 1.629 110.437 108.800 0.014 0.000 2.611 23 G HA2 -0.307 3.653 3.960 0.000 0.000 0.301 23 G HA3 -0.307 3.653 3.960 0.000 0.000 0.301 23 G C 0.924 175.833 174.900 0.016 0.000 1.233 23 G CA 0.359 45.468 45.100 0.014 0.000 0.993 23 G HN 0.819 nan 8.290 nan 0.000 0.553 24 R N 0.278 120.789 120.500 0.019 0.000 2.241 24 R HA 0.075 4.415 4.340 0.000 0.000 0.224 24 R C 2.428 178.743 176.300 0.026 0.000 1.101 24 R CA 1.204 57.316 56.100 0.019 0.000 0.995 24 R CB -0.584 29.729 30.300 0.023 0.000 0.870 24 R HN 0.572 nan 8.270 nan 0.000 0.463 25 L N 0.727 121.972 121.223 0.037 0.000 2.592 25 L HA 0.034 4.374 4.340 0.000 0.000 0.227 25 L C 2.229 179.122 176.870 0.039 0.000 1.127 25 L CA 0.526 55.398 54.840 0.054 0.000 0.884 25 L CB -0.494 41.615 42.059 0.083 0.000 1.065 25 L HN 0.165 nan 8.230 nan 0.000 0.457 26 T N -2.664 111.905 114.554 0.024 0.000 2.737 26 T HA -0.225 4.125 4.350 0.000 0.000 0.269 26 T C 1.732 176.442 174.700 0.016 0.000 1.040 26 T CA 2.067 64.179 62.100 0.019 0.000 1.142 26 T CB -0.591 68.285 68.868 0.012 0.000 0.861 26 T HN 0.432 nan 8.240 nan 0.000 0.456 27 T N -0.840 113.720 114.554 0.010 0.000 3.107 27 T HA 0.374 4.724 4.350 0.000 0.000 0.249 27 T C 0.473 175.175 174.700 0.004 0.000 1.096 27 T CA -0.593 61.509 62.100 0.004 0.000 1.012 27 T CB -0.444 68.420 68.868 -0.007 0.000 0.977 27 T HN 0.333 nan 8.240 nan 0.000 0.527 28 L N 2.541 123.774 121.223 0.016 0.000 2.513 28 L HA 0.334 4.674 4.340 0.000 0.000 0.272 28 L C -0.075 176.811 176.870 0.026 0.000 1.187 28 L CA 0.236 55.087 54.840 0.019 0.000 0.895 28 L CB 0.044 42.136 42.059 0.055 0.000 1.147 28 L HN 0.113 nan 8.230 nan 0.000 0.483 29 K N 3.127 123.533 120.400 0.011 0.000 2.123 29 K HA 0.437 4.757 4.320 0.000 0.000 0.248 29 K C 0.408 177.027 176.600 0.031 0.000 0.969 29 K CA -0.513 55.783 56.287 0.016 0.000 0.882 29 K CB 1.521 34.019 32.500 -0.004 0.000 1.080 29 K HN 0.568 nan 8.250 nan 0.000 0.441 30 S N 0.873 116.604 115.700 0.052 0.000 2.593 30 S HA 0.021 4.491 4.470 0.000 0.000 0.236 30 S C -0.679 173.990 174.600 0.116 0.000 0.991 30 S CA -0.423 57.836 58.200 0.099 0.000 0.963 30 S CB -0.186 63.082 63.200 0.113 0.000 0.865 30 S HN 0.687 nan 8.310 nan 0.000 0.488 31 D N 1.039 121.455 120.400 0.026 0.000 2.360 31 D HA 0.203 4.843 4.640 0.000 0.000 0.242 31 D C 0.149 176.303 176.300 -0.243 0.000 1.184 31 D CA -0.568 53.411 54.000 -0.034 0.000 0.930 31 D CB 0.306 41.084 40.800 -0.037 0.000 1.161 31 D HN -0.121 nan 8.370 nan 0.000 0.447 32 V N 1.934 121.593 119.914 -0.426 0.000 2.509 32 V HA 0.083 4.203 4.120 0.000 0.000 0.297 32 V C -1.752 174.098 176.094 -0.407 0.000 1.014 32 V CA -0.783 61.017 62.300 -0.834 0.000 1.127 32 V CB -0.250 31.320 31.823 -0.421 0.000 0.925 32 V HN 0.605 nan 8.190 nan 0.000 0.480 33 P HA 0.180 nan 4.420 nan 0.000 0.268 33 P C -0.119 177.255 177.300 0.123 0.000 1.208 33 P CA 0.009 62.980 63.100 -0.215 0.000 0.777 33 P CB 0.456 31.880 31.700 -0.460 0.000 0.875 34 A N 2.309 125.187 122.820 0.096 0.000 2.448 34 A HA 0.347 4.667 4.320 0.000 0.000 0.239 34 A C 1.684 179.429 177.584 0.268 0.000 1.080 34 A CA 0.461 52.577 52.037 0.130 0.000 0.779 34 A CB -0.519 18.520 19.000 0.065 0.000 1.026 34 A HN 0.593 nan 8.150 nan 0.000 0.499 35 A N 0.703 123.608 122.820 0.141 0.000 1.972 35 A HA -0.124 4.196 4.320 0.000 0.000 0.219 35 A C 1.429 179.114 177.584 0.168 0.000 1.169 35 A CA 1.922 54.016 52.037 0.095 0.000 0.635 35 A CB -0.519 18.468 19.000 -0.022 0.000 0.810 35 A HN 0.909 nan 8.150 nan 0.000 0.446 36 D N 0.311 120.789 120.400 0.130 0.000 2.328 36 D HA 0.010 4.650 4.640 0.000 0.000 0.226 36 D C 0.737 177.113 176.300 0.128 0.000 1.066 36 D CA 0.578 54.644 54.000 0.109 0.000 0.861 36 D CB -0.842 39.995 40.800 0.061 0.000 0.912 36 D HN 0.390 nan 8.370 nan 0.000 0.521 37 S N -0.256 115.558 115.700 0.190 0.000 2.593 37 S HA 0.074 4.544 4.470 0.000 0.000 0.269 37 S C 1.197 175.878 174.600 0.134 0.000 1.334 37 S CA -0.838 57.451 58.200 0.147 0.000 1.015 37 S CB 1.415 64.704 63.200 0.149 0.000 0.912 37 S HN 0.094 nan 8.310 nan 0.000 0.541 38 L N 1.798 123.068 121.223 0.079 0.000 2.083 38 L HA 0.048 4.388 4.340 0.000 0.000 0.209 38 L C 1.924 178.792 176.870 -0.002 0.000 1.083 38 L CA 1.632 56.494 54.840 0.038 0.000 0.752 38 L CB -1.294 40.782 42.059 0.028 0.000 0.899 38 L HN 0.859 nan 8.230 nan 0.000 0.433 39 F N -0.609 119.247 119.950 -0.156 0.000 2.043 39 F HA -0.334 4.193 4.527 0.000 0.000 0.297 39 F C 1.909 177.512 175.800 -0.329 0.000 1.118 39 F CA 2.431 60.242 58.000 -0.314 0.000 1.202 39 F CB -0.702 38.018 39.000 -0.466 0.000 0.965 39 F HN 0.143 nan 8.300 nan 0.000 0.482 40 W N 0.672 122.066 121.300 0.157 0.000 2.436 40 W HA -0.079 4.581 4.660 0.000 0.000 0.284 40 W C 2.618 179.121 176.519 -0.026 0.000 1.225 40 W CA 1.060 58.452 57.345 0.078 0.000 1.271 40 W CB -0.414 29.152 29.460 0.175 0.000 1.114 40 W HN -0.026 nan 8.180 nan 0.000 0.559 41 K N 0.891 121.381 120.400 0.150 0.000 2.063 41 K HA -0.204 4.116 4.320 0.000 0.000 0.208 41 K C 1.759 178.292 176.600 -0.112 0.000 1.048 41 K CA 1.494 57.802 56.287 0.035 0.000 0.928 41 K CB -0.479 32.032 32.500 0.019 0.000 0.713 41 K HN 0.198 nan 8.250 nan 0.000 0.442 42 L N -0.056 120.982 121.223 -0.309 0.000 2.005 42 L HA -0.193 4.147 4.340 0.000 0.000 0.207 42 L C 2.598 179.047 176.870 -0.701 0.000 1.072 42 L CA 1.461 55.874 54.840 -0.713 0.000 0.744 42 L CB -0.725 40.558 42.059 -1.294 0.000 0.895 42 L HN 0.503 nan 8.230 nan 0.000 0.433 43 W N 1.622 122.496 121.300 -0.710 0.000 2.355 43 W HA -0.222 4.438 4.660 0.000 0.000 0.309 43 W C 2.183 178.673 176.519 -0.047 0.000 1.206 43 W CA 1.623 58.801 57.345 -0.278 0.000 1.284 43 W CB -0.250 29.005 29.460 -0.341 0.000 1.145 43 W HN 0.274 nan 8.180 nan 0.000 0.502 44 N N 0.484 119.172 118.700 -0.021 0.000 2.223 44 N HA -0.120 4.620 4.740 0.000 0.000 0.185 44 N C 1.885 177.290 175.510 -0.176 0.000 1.016 44 N CA 1.890 54.896 53.050 -0.074 0.000 0.863 44 N CB -1.291 37.251 38.487 0.091 0.000 0.983 44 N HN 0.279 nan 8.380 nan 0.000 0.429 45 G N -0.312 108.398 108.800 -0.149 0.000 2.598 45 G HA2 -0.132 3.828 3.960 0.000 0.000 0.215 45 G HA3 -0.132 3.828 3.960 0.000 0.000 0.215 45 G C 1.174 175.985 174.900 -0.148 0.000 1.131 45 G CA 0.998 46.026 45.100 -0.120 0.000 0.785 45 G HN 0.483 nan 8.290 nan 0.000 0.539 46 S N -0.570 114.986 115.700 -0.241 0.000 2.593 46 S HA 0.216 4.686 4.470 0.000 0.000 0.236 46 S C 1.710 176.028 174.600 -0.471 0.000 0.991 46 S CA -0.210 57.843 58.200 -0.245 0.000 0.963 46 S CB 0.341 63.511 63.200 -0.051 0.000 0.865 46 S HN 0.074 nan 8.310 nan 0.000 0.488 47 L N 2.866 123.757 121.223 -0.553 0.000 2.079 47 L HA -0.029 4.311 4.340 0.000 0.000 0.210 47 L C 1.958 178.620 176.870 -0.346 0.000 1.081 47 L CA 2.274 56.751 54.840 -0.605 0.000 0.752 47 L CB -0.923 40.908 42.059 -0.380 0.000 0.896 47 L HN 0.398 nan 8.230 nan 0.000 0.433 48 D N -1.728 118.537 120.400 -0.224 0.000 2.149 48 D HA -0.197 4.443 4.640 0.000 0.000 0.198 48 D C 1.881 178.090 176.300 -0.151 0.000 0.990 48 D CA 1.721 55.634 54.000 -0.145 0.000 0.839 48 D CB 0.047 40.785 40.800 -0.103 0.000 0.948 48 D HN 0.400 nan 8.370 nan 0.000 0.460 49 T N -0.510 113.931 114.554 -0.187 0.000 2.777 49 T HA -0.072 4.278 4.350 0.000 0.000 0.266 49 T C 1.969 176.573 174.700 -0.160 0.000 1.040 49 T CA 1.457 63.461 62.100 -0.159 0.000 1.141 49 T CB -0.545 68.227 68.868 -0.160 0.000 0.868 49 T HN 0.278 nan 8.240 nan 0.000 0.444 50 A N 1.097 123.756 122.820 -0.269 0.000 1.908 50 A HA -0.069 4.251 4.320 0.000 0.000 0.218 50 A C 2.584 180.111 177.584 -0.095 0.000 1.181 50 A CA 1.427 53.315 52.037 -0.250 0.000 0.627 50 A CB -1.100 17.497 19.000 -0.672 0.000 0.818 50 A HN 0.349 nan 8.150 nan 0.000 0.445 51 V N 0.015 119.871 119.914 -0.097 0.000 2.332 51 V HA -0.333 3.787 4.120 0.000 0.000 0.248 51 V C 2.625 178.670 176.094 -0.082 0.000 1.055 51 V CA 2.275 64.544 62.300 -0.052 0.000 1.038 51 V CB -0.908 30.892 31.823 -0.037 0.000 0.651 51 V HN 0.641 nan 8.190 nan 0.000 0.450 52 Q N -0.664 119.091 119.800 -0.075 0.000 2.170 52 Q HA -0.157 4.183 4.340 0.000 0.000 0.203 52 Q C 2.346 178.322 176.000 -0.040 0.000 0.976 52 Q CA 1.601 57.369 55.803 -0.058 0.000 0.858 52 Q CB -0.252 28.453 28.738 -0.055 0.000 0.907 52 Q HN 0.572 nan 8.270 nan 0.000 0.433 53 V N 1.218 121.111 119.914 -0.035 0.000 2.343 53 V HA -0.266 3.854 4.120 0.000 0.000 0.247 53 V C 2.143 178.207 176.094 -0.051 0.000 1.051 53 V CA 1.529 63.822 62.300 -0.012 0.000 1.036 53 V CB -0.510 31.302 31.823 -0.019 0.000 0.654 53 V HN 0.374 nan 8.190 nan 0.000 0.451 54 L N -0.317 120.817 121.223 -0.148 0.000 2.265 54 L HA -0.170 4.170 4.340 0.000 0.000 0.215 54 L C 2.363 179.157 176.870 -0.126 0.000 1.117 54 L CA 1.084 55.786 54.840 -0.230 0.000 0.782 54 L CB -0.452 41.355 42.059 -0.419 0.000 0.914 54 L HN 0.370 nan 8.230 nan 0.000 0.441 55 Q N -0.208 119.542 119.800 -0.083 0.000 2.360 55 Q HA 0.056 4.396 4.340 0.000 0.000 0.202 55 Q C 0.844 176.827 176.000 -0.029 0.000 0.915 55 Q CA 0.233 56.000 55.803 -0.060 0.000 0.943 55 Q CB -0.046 28.658 28.738 -0.058 0.000 1.064 55 Q HN 0.530 nan 8.270 nan 0.000 0.511 56 T N -1.462 113.093 114.554 0.003 0.000 2.900 56 T HA 0.061 4.411 4.350 0.000 0.000 0.307 56 T C 0.814 175.502 174.700 -0.019 0.000 1.065 56 T CA -0.490 61.617 62.100 0.013 0.000 1.105 56 T CB 1.074 69.974 68.868 0.053 0.000 0.979 56 T HN -0.106 nan 8.240 nan 0.000 0.544 57 D N 0.026 120.409 120.400 -0.028 0.000 2.182 57 D HA -0.100 4.540 4.640 0.000 0.000 0.201 57 D C 1.400 177.620 176.300 -0.133 0.000 0.986 57 D CA 1.203 55.163 54.000 -0.067 0.000 0.847 57 D CB -0.433 40.338 40.800 -0.049 0.000 0.942 57 D HN 0.759 nan 8.370 nan 0.000 0.467 58 Y N 0.272 120.413 120.300 -0.264 0.000 2.081 58 Y HA -0.286 4.264 4.550 0.000 0.000 0.280 58 Y C 1.970 177.466 175.900 -0.673 0.000 1.163 58 Y CA 1.683 59.496 58.100 -0.478 0.000 1.135 58 Y CB -0.410 37.719 38.460 -0.551 0.000 0.970 58 Y HN -0.128 nan 8.280 nan 0.000 0.498 59 F N 0.018 119.837 119.950 -0.219 0.000 2.416 59 F HA 0.013 4.540 4.527 0.000 0.000 0.296 59 F C 2.121 177.725 175.800 -0.325 0.000 1.099 59 F CA 1.026 58.804 58.000 -0.370 0.000 1.427 59 F CB -0.411 38.353 39.000 -0.394 0.000 1.079 59 F HN -0.082 nan 8.300 nan 0.000 0.536 60 K N -0.060 120.271 120.400 -0.115 0.000 2.097 60 K HA -0.098 4.222 4.320 0.000 0.000 0.206 60 K C 2.420 178.909 176.600 -0.185 0.000 1.049 60 K CA 1.219 57.431 56.287 -0.124 0.000 0.933 60 K CB -0.767 31.674 32.500 -0.098 0.000 0.717 60 K HN 0.339 nan 8.250 nan 0.000 0.442 61 G N 1.447 110.070 108.800 -0.295 0.000 2.408 61 G HA2 -0.185 3.775 3.960 0.000 0.000 0.217 61 G HA3 -0.185 3.775 3.960 0.000 0.000 0.217 61 G C 1.434 176.050 174.900 -0.473 0.000 1.150 61 G CA 0.355 45.233 45.100 -0.370 0.000 0.776 61 G HN 0.040 nan 8.290 nan 0.000 0.542 62 I N 1.882 122.081 120.570 -0.618 0.000 2.142 62 I HA -0.168 4.002 4.170 0.000 0.000 0.240 62 I C 3.262 179.239 176.117 -0.233 0.000 1.078 62 I CA 1.442 62.401 61.300 -0.568 0.000 1.343 62 I CB -1.240 36.404 38.000 -0.593 0.000 1.046 62 I HN 0.268 nan 8.210 nan 0.000 0.405 63 A N 0.648 123.378 122.820 -0.150 0.000 1.933 63 A HA -0.060 4.260 4.320 0.000 0.000 0.218 63 A C 2.434 180.004 177.584 -0.024 0.000 1.175 63 A CA 1.842 53.855 52.037 -0.040 0.000 0.628 63 A CB -0.652 18.349 19.000 0.002 0.000 0.814 63 A HN 0.434 nan 8.150 nan 0.000 0.444 64 A N -2.041 120.746 122.820 -0.055 0.000 2.123 64 A HA 0.392 4.712 4.320 0.000 0.000 0.214 64 A C 1.925 179.506 177.584 -0.006 0.000 1.152 64 A CA 1.300 53.320 52.037 -0.028 0.000 0.728 64 A CB -0.851 18.122 19.000 -0.045 0.000 0.814 64 A HN 1.895 nan 8.150 nan 0.000 0.464 65 G N -1.109 107.696 108.800 0.008 0.000 2.148 65 G HA2 -0.299 3.661 3.960 0.000 0.000 0.254 65 G HA3 -0.299 3.661 3.960 0.000 0.000 0.254 65 G C 0.774 175.756 174.900 0.137 0.000 0.981 65 G CA 1.463 46.641 45.100 0.130 0.000 0.670 65 G HN 1.362 nan 8.290 nan 0.000 0.528 66 T N -2.260 112.300 114.554 0.011 0.000 3.085 66 T HA 0.534 4.884 4.350 0.000 0.000 0.264 66 T C 0.918 175.581 174.700 -0.063 0.000 1.019 66 T CA 0.310 62.412 62.100 0.003 0.000 0.910 66 T CB 0.640 69.492 68.868 -0.028 0.000 1.059 66 T HN 0.976 nan 8.240 nan 0.000 0.542 67 L N 3.697 124.773 121.223 -0.245 0.000 2.601 67 L HA 0.203 4.543 4.340 0.000 0.000 0.277 67 L C 0.153 176.971 176.870 -0.086 0.000 1.219 67 L CA -0.020 54.589 54.840 -0.387 0.000 0.915 67 L CB -0.214 41.243 42.059 -1.004 0.000 1.160 67 L HN 0.181 nan 8.230 nan 0.000 0.494 68 D N 7.323 127.700 120.400 -0.038 0.000 2.520 68 D HA -0.010 4.630 4.640 0.000 0.000 0.243 68 D C -1.723 174.679 176.300 0.169 0.000 1.160 68 D CA -1.333 52.706 54.000 0.066 0.000 0.877 68 D CB 1.294 42.122 40.800 0.046 0.000 1.150 68 D HN 0.431 nan 8.370 nan 0.000 0.494 69 P HA -0.103 nan 4.420 nan 0.000 0.219 69 P C 0.963 178.468 177.300 0.340 0.000 1.146 69 P CA 0.738 64.044 63.100 0.344 0.000 0.808 69 P CB 0.247 32.096 31.700 0.249 0.000 0.779 70 N N -0.300 118.537 118.700 0.228 0.000 2.188 70 N HA -0.112 4.628 4.740 0.000 0.000 0.184 70 N C 1.691 177.317 175.510 0.193 0.000 1.018 70 N CA 1.492 54.661 53.050 0.197 0.000 0.858 70 N CB -0.533 38.034 38.487 0.134 0.000 0.989 70 N HN 0.107 nan 8.380 nan 0.000 0.426 71 A N 0.811 123.736 122.820 0.175 0.000 1.898 71 A HA -0.173 4.147 4.320 0.000 0.000 0.216 71 A C 2.123 179.853 177.584 0.244 0.000 1.181 71 A CA 0.934 53.069 52.037 0.163 0.000 0.620 71 A CB -1.005 18.061 19.000 0.111 0.000 0.819 71 A HN 0.382 nan 8.150 nan 0.000 0.442 72 Y N 0.874 121.289 120.300 0.192 0.000 2.128 72 Y HA -0.146 4.404 4.550 0.000 0.000 0.284 72 Y C 2.423 178.523 175.900 0.333 0.000 1.154 72 Y CA 1.830 60.115 58.100 0.309 0.000 1.149 72 Y CB -0.740 37.959 38.460 0.399 0.000 0.976 72 Y HN 0.212 nan 8.280 nan 0.000 0.505 73 G N -1.412 107.581 108.800 0.321 0.000 2.394 73 G HA2 -0.256 3.704 3.960 0.000 0.000 0.215 73 G HA3 -0.256 3.704 3.960 0.000 0.000 0.215 73 G C 1.877 176.827 174.900 0.083 0.000 1.165 73 G CA 0.894 46.159 45.100 0.275 0.000 0.784 73 G HN 0.482 nan 8.290 nan 0.000 0.535 74 S N -0.397 115.370 115.700 0.112 0.000 2.370 74 S HA -0.044 4.426 4.470 0.000 0.000 0.226 74 S C 1.451 176.035 174.600 -0.026 0.000 1.033 74 S CA 0.685 58.918 58.200 0.055 0.000 1.011 74 S CB -0.359 62.881 63.200 0.066 0.000 0.852 74 S HN 0.197 nan 8.310 nan 0.000 0.457 78 Q N 0.529 120.243 119.800 -0.144 0.000 2.119 78 Q HA -0.187 4.153 4.340 0.000 0.000 0.201 78 Q C 1.513 177.449 176.000 -0.106 0.000 0.972 78 Q CA 1.795 57.534 55.803 -0.106 0.000 0.847 78 Q CB -0.063 28.612 28.738 -0.106 0.000 0.903 78 Q HN 0.630 nan 8.270 nan 0.000 0.433 79 D N 0.080 120.374 120.400 -0.177 0.000 2.178 79 D HA -0.105 4.535 4.640 0.000 0.000 0.201 79 D C 1.841 177.786 176.300 -0.592 0.000 0.980 79 D CA 1.243 55.128 54.000 -0.191 0.000 0.842 79 D CB -0.340 40.459 40.800 -0.001 0.000 0.948 79 D HN 0.365 nan 8.370 nan 0.000 0.472 80 G N 0.112 108.254 108.800 -1.097 0.000 2.433 80 G HA2 -0.329 3.631 3.960 0.000 0.000 0.216 80 G HA3 -0.329 3.631 3.960 0.000 0.000 0.216 80 G C 1.589 175.709 174.900 -1.299 0.000 1.186 80 G CA 0.825 44.763 45.100 -1.936 0.000 0.779 80 G HN 0.320 nan 8.290 nan 0.000 0.543 81 Y N 0.314 120.211 120.300 -0.671 0.000 2.081 81 Y HA -0.308 4.242 4.550 0.000 0.000 0.280 81 Y C 2.503 178.275 175.900 -0.214 0.000 1.163 81 Y CA 2.233 60.168 58.100 -0.276 0.000 1.135 81 Y CB -0.580 37.808 38.460 -0.119 0.000 0.970 81 Y HN 0.278 nan 8.280 nan 0.000 0.498 82 Y N -0.028 120.123 120.300 -0.249 0.000 2.128 82 Y HA -0.303 4.247 4.550 0.000 0.000 0.284 82 Y C 2.491 178.207 175.900 -0.308 0.000 1.154 82 Y CA 1.908 59.839 58.100 -0.281 0.000 1.149 82 Y CB -0.953 37.386 38.460 -0.202 0.000 0.976 82 Y HN 0.296 nan 8.280 nan 0.000 0.505 83 C N -0.154 119.032 119.300 -0.191 0.000 2.435 83 C HA -0.109 4.351 4.460 0.000 0.000 0.279 83 C C 2.515 177.524 174.990 0.032 0.000 1.321 83 C CA 0.445 59.448 59.018 -0.025 0.000 1.752 83 C CB -1.739 26.097 27.740 0.160 0.000 1.959 83 C HN 0.569 nan 8.230 nan 0.000 0.500 84 F N 1.624 121.480 119.950 -0.157 0.000 2.102 84 F HA -0.076 4.451 4.527 0.000 0.000 0.298 84 F C 2.576 178.226 175.800 -0.250 0.000 1.105 84 F CA 1.232 59.142 58.000 -0.150 0.000 1.239 84 F CB -1.076 37.818 39.000 -0.177 0.000 0.991 84 F HN 0.220 nan 8.300 nan 0.000 0.474 85 R N -0.267 120.096 120.500 -0.228 0.000 2.090 85 R HA -0.047 4.293 4.340 0.000 0.000 0.228 85 R C 2.549 178.589 176.300 -0.433 0.000 1.110 85 R CA 1.025 56.903 56.100 -0.370 0.000 0.973 85 R CB -1.105 28.868 30.300 -0.544 0.000 0.869 85 R HN 0.370 nan 8.270 nan 0.000 0.440 86 G N 1.422 109.886 108.800 -0.560 0.000 2.440 86 G HA2 -0.295 3.665 3.960 0.000 0.000 0.218 86 G HA3 -0.295 3.665 3.960 0.000 0.000 0.218 86 G C 1.483 175.990 174.900 -0.655 0.000 1.154 86 G CA 0.258 44.919 45.100 -0.730 0.000 0.767 86 G HN 0.165 nan 8.290 nan 0.000 0.552 87 R N 0.818 121.084 120.500 -0.390 0.000 2.083 87 R HA -0.109 4.231 4.340 0.000 0.000 0.237 87 R C 1.973 178.181 176.300 -0.153 0.000 1.137 87 R CA 1.930 57.918 56.100 -0.185 0.000 0.951 87 R CB -0.643 29.703 30.300 0.076 0.000 0.851 87 R HN 0.218 nan 8.270 nan 0.000 0.434 88 D N 0.758 121.057 120.400 -0.169 0.000 2.144 88 D HA -0.139 4.501 4.640 0.000 0.000 0.199 88 D C 1.494 177.662 176.300 -0.221 0.000 0.984 88 D CA 1.128 55.031 54.000 -0.160 0.000 0.834 88 D CB -0.320 40.386 40.800 -0.156 0.000 0.955 88 D HN 0.295 nan 8.370 nan 0.000 0.465 89 D N -0.304 119.894 120.400 -0.337 0.000 2.117 89 D HA -0.143 4.497 4.640 0.000 0.000 0.198 89 D C 1.980 178.000 176.300 -0.466 0.000 0.982 89 D CA 0.702 54.444 54.000 -0.429 0.000 0.828 89 D CB -0.414 40.044 40.800 -0.569 0.000 0.967 89 D HN 0.299 nan 8.370 nan 0.000 0.464 90 Y N 1.423 121.474 120.300 -0.415 0.000 2.224 90 Y HA -0.088 4.462 4.550 0.000 0.000 0.289 90 Y C 2.485 178.237 175.900 -0.246 0.000 1.146 90 Y CA 0.858 58.731 58.100 -0.377 0.000 1.182 90 Y CB -0.609 37.644 38.460 -0.345 0.000 0.983 90 Y HN -0.073 nan 8.280 nan 0.000 0.524 91 A N -0.735 122.063 122.820 -0.036 0.000 1.902 91 A HA -0.191 4.129 4.320 0.000 0.000 0.217 91 A C 2.314 179.857 177.584 -0.070 0.000 1.181 91 A CA 2.268 54.284 52.037 -0.034 0.000 0.623 91 A CB -1.212 17.762 19.000 -0.043 0.000 0.818 91 A HN 0.400 nan 8.150 nan 0.000 0.443 92 T N 0.335 114.810 114.554 -0.133 0.000 2.746 92 T HA -0.047 4.303 4.350 0.000 0.000 0.267 92 T C 2.210 176.809 174.700 -0.168 0.000 1.039 92 T CA 1.637 63.651 62.100 -0.144 0.000 1.142 92 T CB -0.457 68.300 68.868 -0.184 0.000 0.866 92 T HN 0.603 nan 8.240 nan 0.000 0.444 93 A N 1.394 124.041 122.820 -0.290 0.000 1.933 93 A HA 0.139 4.459 4.320 0.000 0.000 0.218 93 A C 2.641 180.176 177.584 -0.083 0.000 1.175 93 A CA 1.849 53.631 52.037 -0.424 0.000 0.628 93 A CB -1.080 17.249 19.000 -1.119 0.000 0.814 93 A HN 0.510 nan 8.150 nan 0.000 0.444 94 A N -0.981 121.882 122.820 0.071 0.000 1.902 94 A HA -0.101 4.219 4.320 0.000 0.000 0.217 94 A C 2.297 179.950 177.584 0.115 0.000 1.181 94 A CA 2.305 54.483 52.037 0.235 0.000 0.623 94 A CB -1.316 17.791 19.000 0.180 0.000 0.818 94 A HN 0.423 nan 8.150 nan 0.000 0.443 95 T N -0.990 113.587 114.554 0.038 0.000 2.788 95 T HA -0.168 4.182 4.350 0.000 0.000 0.268 95 T C 1.681 176.388 174.700 0.012 0.000 1.044 95 T CA 1.603 63.711 62.100 0.014 0.000 1.139 95 T CB -0.549 68.310 68.868 -0.015 0.000 0.867 95 T HN 0.551 nan 8.240 nan 0.000 0.454 96 C N 1.706 121.006 119.300 -0.000 0.000 2.562 96 C HA 0.582 5.042 4.460 0.000 0.000 0.266 96 C C 1.607 176.618 174.990 0.036 0.000 1.382 96 C CA -1.397 57.619 59.018 -0.004 0.000 1.742 96 C CB -1.553 26.158 27.740 -0.049 0.000 1.812 96 C HN 0.567 nan 8.230 nan 0.000 0.559 97 A N 0.526 123.400 122.820 0.090 0.000 2.440 97 A HA 0.314 4.634 4.320 0.000 0.000 0.251 97 A C 1.052 178.672 177.584 0.059 0.000 1.089 97 A CA 0.262 52.371 52.037 0.119 0.000 0.779 97 A CB 0.337 19.452 19.000 0.192 0.000 1.022 97 A HN 0.387 nan 8.150 nan 0.000 0.492 98 Q N 0.541 120.365 119.800 0.039 0.000 2.297 98 Q HA 0.008 4.348 4.340 0.000 0.000 0.203 98 Q C 0.649 176.666 176.000 0.029 0.000 0.931 98 Q CA 0.823 56.644 55.803 0.030 0.000 0.885 98 Q CB 0.067 28.820 28.738 0.025 0.000 0.991 98 Q HN 0.932 nan 8.270 nan 0.000 0.498 99 D N 0.259 120.672 120.400 0.022 0.000 2.351 99 D HA -0.016 4.624 4.640 0.000 0.000 0.251 99 D C 0.795 177.103 176.300 0.012 0.000 1.137 99 D CA 0.143 54.159 54.000 0.028 0.000 0.879 99 D CB 1.580 42.402 40.800 0.038 0.000 1.181 99 D HN 0.110 nan 8.370 nan 0.000 0.448 100 E N 2.315 122.529 120.200 0.025 0.000 2.150 100 E HA -0.119 4.231 4.350 0.000 0.000 0.193 100 E C 1.465 178.071 176.600 0.010 0.000 0.985 100 E CA 1.409 57.820 56.400 0.019 0.000 0.814 100 E CB -0.070 29.643 29.700 0.021 0.000 0.752 100 E HN 0.510 nan 8.360 nan 0.000 0.466 101 T N 0.876 115.441 114.554 0.020 0.000 2.708 101 T HA -0.107 4.243 4.350 0.000 0.000 0.266 101 T C 1.805 176.468 174.700 -0.061 0.000 1.037 101 T CA 1.411 63.521 62.100 0.017 0.000 1.146 101 T CB -0.267 68.647 68.868 0.076 0.000 0.865 101 T HN 0.139 nan 8.240 nan 0.000 0.435 102 L N 0.505 121.621 121.223 -0.178 0.000 2.093 102 L HA -0.035 4.305 4.340 0.000 0.000 0.208 102 L C 2.856 179.498 176.870 -0.380 0.000 1.085 102 L CA 1.153 55.708 54.840 -0.476 0.000 0.755 102 L CB -0.481 41.208 42.059 -0.618 0.000 0.904 102 L HN 0.203 nan 8.230 nan 0.000 0.435 103 R N 0.692 121.142 120.500 -0.083 0.000 2.083 103 R HA -0.223 4.117 4.340 0.000 0.000 0.237 103 R C 2.039 178.365 176.300 0.043 0.000 1.137 103 R CA 1.937 58.071 56.100 0.058 0.000 0.951 103 R CB -0.151 30.183 30.300 0.057 0.000 0.851 103 R HN 0.391 nan 8.270 nan 0.000 0.434 104 E N -0.480 119.727 120.200 0.012 0.000 2.077 104 E HA -0.207 4.143 4.350 0.000 0.000 0.193 104 E C 1.756 178.368 176.600 0.020 0.000 0.989 104 E CA 1.349 57.762 56.400 0.023 0.000 0.800 104 E CB -0.236 29.481 29.700 0.028 0.000 0.746 104 E HN 0.324 nan 8.360 nan 0.000 0.452 105 F N 0.762 120.609 119.950 -0.173 0.000 2.102 105 F HA -0.228 4.299 4.527 0.000 0.000 0.298 105 F C 1.782 177.525 175.800 -0.094 0.000 1.105 105 F CA 1.376 59.260 58.000 -0.195 0.000 1.239 105 F CB -0.194 38.595 39.000 -0.351 0.000 0.991 105 F HN -0.071 nan 8.300 nan 0.000 0.474 106 F N 0.910 120.849 119.950 -0.018 0.000 2.186 106 F HA -0.090 4.437 4.527 0.000 0.000 0.299 106 F C 2.351 178.052 175.800 -0.165 0.000 1.090 106 F CA 1.214 59.164 58.000 -0.084 0.000 1.307 106 F CB -1.313 37.758 39.000 0.118 0.000 1.019 106 F HN -0.065 nan 8.300 nan 0.000 0.489 107 K N 0.002 120.450 120.400 0.080 0.000 2.057 107 K HA -0.119 4.201 4.320 0.000 0.000 0.207 107 K C 2.309 178.867 176.600 -0.071 0.000 1.049 107 K CA 1.247 57.541 56.287 0.011 0.000 0.931 107 K CB -0.432 32.081 32.500 0.021 0.000 0.714 107 K HN 0.210 nan 8.250 nan 0.000 0.440 108 A N 1.562 124.302 122.820 -0.132 0.000 1.930 108 A HA -0.141 4.179 4.320 0.000 0.000 0.217 108 A C 1.837 179.275 177.584 -0.243 0.000 1.175 108 A CA 1.274 53.215 52.037 -0.160 0.000 0.627 108 A CB -0.140 18.765 19.000 -0.157 0.000 0.815 108 A HN 0.058 nan 8.150 nan 0.000 0.443 109 K N 0.103 120.224 120.400 -0.465 0.000 2.057 109 K HA -0.045 4.275 4.320 0.000 0.000 0.207 109 K C 2.260 178.619 176.600 -0.402 0.000 1.049 109 K CA 1.290 57.198 56.287 -0.633 0.000 0.931 109 K CB -0.833 30.824 32.500 -1.406 0.000 0.714 109 K HN 0.441 nan 8.250 nan 0.000 0.440 110 A N 1.859 124.499 122.820 -0.299 0.000 1.908 110 A HA -0.240 4.080 4.320 0.000 0.000 0.218 110 A C 2.205 179.815 177.584 0.043 0.000 1.181 110 A CA 2.252 54.245 52.037 -0.074 0.000 0.627 110 A CB -0.380 18.611 19.000 -0.015 0.000 0.818 110 A HN 0.256 nan 8.150 nan 0.000 0.445 111 K N 0.260 120.663 120.400 0.005 0.000 2.097 111 K HA -0.036 4.284 4.320 0.000 0.000 0.205 111 K C 2.073 178.722 176.600 0.082 0.000 1.050 111 K CA 1.921 58.231 56.287 0.039 0.000 0.938 111 K CB -0.493 32.008 32.500 0.002 0.000 0.718 111 K HN 0.333 nan 8.250 nan 0.000 0.442 112 S N -0.258 115.487 115.700 0.075 0.000 2.382 112 S HA -0.104 4.366 4.470 0.000 0.000 0.228 112 S C 1.622 176.374 174.600 0.252 0.000 1.027 112 S CA 1.196 59.466 58.200 0.116 0.000 0.991 112 S CB -0.478 62.771 63.200 0.082 0.000 0.823 112 S HN 0.328 nan 8.310 nan 0.000 0.469 113 Y N 2.175 122.582 120.300 0.178 0.000 2.163 113 Y HA -0.121 4.429 4.550 0.000 0.000 0.288 113 Y C 2.387 178.451 175.900 0.274 0.000 1.136 113 Y CA 1.053 59.335 58.100 0.305 0.000 1.147 113 Y CB -0.550 38.003 38.460 0.155 0.000 0.987 113 Y HN 0.182 nan 8.280 nan 0.000 0.509 114 D N 0.107 120.702 120.400 0.324 0.000 2.133 114 D HA -0.191 4.449 4.640 0.000 0.000 0.195 114 D C 1.931 178.345 176.300 0.191 0.000 0.997 114 D CA 1.655 55.797 54.000 0.237 0.000 0.840 114 D CB -0.229 40.658 40.800 0.146 0.000 0.947 114 D HN 0.502 nan 8.370 nan 0.000 0.452 115 E N -0.595 119.692 120.200 0.144 0.000 2.051 115 E HA -0.195 4.155 4.350 0.000 0.000 0.192 115 E C 2.076 178.705 176.600 0.049 0.000 0.991 115 E CA 0.639 57.084 56.400 0.076 0.000 0.799 115 E CB -0.223 29.503 29.700 0.044 0.000 0.748 115 E HN 0.319 nan 8.360 nan 0.000 0.449 116 Y N 2.211 122.492 120.300 -0.032 0.000 2.224 116 Y HA -0.185 4.365 4.550 0.000 0.000 0.289 116 Y C 1.696 177.574 175.900 -0.036 0.000 1.146 116 Y CA 1.418 59.442 58.100 -0.127 0.000 1.182 116 Y CB -0.119 38.186 38.460 -0.258 0.000 0.983 116 Y HN -0.020 nan 8.280 nan 0.000 0.524 117 N N 0.782 119.534 118.700 0.087 0.000 2.520 117 N HA -0.132 4.608 4.740 0.000 0.000 0.185 117 N C 1.420 176.974 175.510 0.072 0.000 1.068 117 N CA 1.192 54.349 53.050 0.178 0.000 0.911 117 N CB -0.275 38.490 38.487 0.465 0.000 0.961 117 N HN 0.569 nan 8.380 nan 0.000 0.446 118 E N -0.334 119.880 120.200 0.023 0.000 2.171 118 E HA -0.142 4.208 4.350 0.000 0.000 0.197 118 E C 1.430 177.974 176.600 -0.094 0.000 0.997 118 E CA 1.438 57.864 56.400 0.042 0.000 0.810 118 E CB -0.059 29.633 29.700 -0.014 0.000 0.738 118 E HN 0.370 nan 8.360 nan 0.000 0.467 119 T N 0.134 114.476 114.554 -0.354 0.000 2.720 119 T HA -0.184 4.166 4.350 0.000 0.000 0.268 119 T C 1.366 175.947 174.700 -0.199 0.000 1.037 119 T CA 1.333 63.186 62.100 -0.412 0.000 1.144 119 T CB -0.365 68.007 68.868 -0.827 0.000 0.864 119 T HN 0.231 nan 8.240 nan 0.000 0.444 120 Y N 0.843 121.099 120.300 -0.074 0.000 2.263 120 Y HA -0.039 4.511 4.550 0.000 0.000 0.292 120 Y C 2.774 178.742 175.900 0.113 0.000 1.130 120 Y CA 0.483 58.589 58.100 0.009 0.000 1.179 120 Y CB -0.627 37.679 38.460 -0.257 0.000 0.998 120 Y HN 0.360 nan 8.280 nan 0.000 0.532 121 H N -0.336 118.941 119.070 0.345 0.000 2.357 121 H HA -0.087 4.469 4.556 0.000 0.000 0.301 121 H C 1.771 177.112 175.328 0.022 0.000 1.082 121 H CA 1.719 57.891 56.048 0.205 0.000 1.342 121 H CB -0.094 29.745 29.762 0.127 0.000 1.389 121 H HN 0.483 nan 8.280 nan 0.000 0.511 122 Q N -0.593 119.240 119.800 0.056 0.000 2.178 122 Q HA 0.011 4.351 4.340 0.000 0.000 0.195 122 Q C 2.246 178.039 176.000 -0.346 0.000 0.960 122 Q CA 1.120 56.849 55.803 -0.123 0.000 0.843 122 Q CB 0.362 29.059 28.738 -0.069 0.000 0.927 122 Q HN 0.243 nan 8.270 nan 0.000 0.487 123 T N -0.299 114.117 114.554 -0.229 0.000 2.812 123 T HA -0.102 4.248 4.350 0.000 0.000 0.264 123 T C 0.747 175.158 174.700 -0.482 0.000 1.042 123 T CA 0.961 62.865 62.100 -0.327 0.000 1.140 123 T CB -0.176 68.570 68.868 -0.204 0.000 0.870 123 T HN 0.350 nan 8.240 nan 0.000 0.445 124 W N 0.850 122.093 121.300 -0.095 0.000 3.278 124 W HA 0.279 4.939 4.660 0.000 0.000 0.308 124 W C 0.362 176.992 176.519 0.185 0.000 1.253 124 W CA -0.421 56.990 57.345 0.110 0.000 1.759 124 W CB -0.159 29.416 29.460 0.192 0.000 1.093 124 W HN 0.381 nan 8.180 nan 0.000 0.648 125 H N -0.777 118.455 119.070 0.271 0.000 2.820 125 H HA -0.161 4.395 4.556 0.000 0.000 0.295 125 H C -0.273 175.221 175.328 0.277 0.000 1.187 125 H CA 0.963 57.144 56.048 0.223 0.000 1.144 125 H CB -2.075 27.770 29.762 0.139 0.000 1.354 125 H HN 0.151 nan 8.280 nan 0.000 0.395 126 L N 0.692 122.163 121.223 0.414 0.000 2.272 126 L HA 0.306 4.646 4.340 0.000 0.000 0.289 126 L C 1.789 178.945 176.870 0.477 0.000 1.032 126 L CA -0.200 54.900 54.840 0.434 0.000 0.810 126 L CB 1.805 44.146 42.059 0.471 0.000 1.205 126 L HN 0.050 nan 8.230 nan 0.000 0.422 127 R N 2.394 123.091 120.500 0.329 0.000 2.062 127 R HA 0.037 4.377 4.340 0.000 0.000 0.226 127 R C 0.005 176.340 176.300 0.057 0.000 1.125 127 R CA 1.025 57.257 56.100 0.219 0.000 0.966 127 R CB 0.532 30.901 30.300 0.115 0.000 0.861 127 R HN 0.858 nan 8.270 nan 0.000 0.433 128 E N -3.654 116.552 120.200 0.010 0.000 2.403 128 E HA 0.194 4.544 4.350 0.000 0.000 0.280 128 E C -0.457 176.222 176.600 0.132 0.000 1.101 128 E CA -0.075 56.191 56.400 -0.225 0.000 0.856 128 E CB 0.536 30.161 29.700 -0.126 0.000 1.303 128 E HN -0.040 nan 8.360 nan 0.000 0.441 129 A N 1.299 124.223 122.820 0.172 0.000 1.940 129 A HA -0.210 4.110 4.320 0.000 0.000 0.219 129 A C 2.150 179.899 177.584 0.276 0.000 1.176 129 A CA 2.632 54.851 52.037 0.303 0.000 0.631 129 A CB -1.037 17.974 19.000 0.019 0.000 0.814 129 A HN 0.785 nan 8.150 nan 0.000 0.446 130 S N -0.714 115.073 115.700 0.146 0.000 2.474 130 S HA 0.074 4.544 4.470 0.000 0.000 0.235 130 S C 1.670 176.341 174.600 0.119 0.000 0.997 130 S CA 1.071 59.344 58.200 0.121 0.000 0.949 130 S CB -0.681 62.556 63.200 0.062 0.000 0.766 130 S HN 0.684 nan 8.310 nan 0.000 0.517 131 G N 0.650 109.533 108.800 0.138 0.000 2.985 131 G HA2 0.402 4.362 3.960 0.000 0.000 0.209 131 G HA3 0.402 4.362 3.960 0.000 0.000 0.209 131 G C 0.248 175.230 174.900 0.137 0.000 1.165 131 G CA -0.228 44.949 45.100 0.128 0.000 0.776 131 G HN 0.473 nan 8.290 nan 0.000 0.541 132 L N 0.216 121.537 121.223 0.163 0.000 2.333 132 L HA 0.567 4.907 4.340 0.000 0.000 0.269 132 L C -0.518 176.366 176.870 0.024 0.000 1.010 132 L CA -1.051 53.857 54.840 0.114 0.000 0.818 132 L CB 2.443 44.602 42.059 0.168 0.000 1.306 132 L HN -0.135 nan 8.230 nan 0.000 0.430 133 I N 3.377 123.920 120.570 -0.045 0.000 2.388 133 I HA 0.261 4.431 4.170 0.000 0.000 0.281 133 I C -1.932 174.057 176.117 -0.214 0.000 1.046 133 I CA -1.617 59.620 61.300 -0.105 0.000 1.187 133 I CB 1.048 39.016 38.000 -0.054 0.000 1.351 133 I HN 0.369 nan 8.210 nan 0.000 0.472 134 P HA 0.166 nan 4.420 nan 0.000 0.271 134 P C 0.288 177.424 177.300 -0.272 0.000 1.218 134 P CA -0.074 62.706 63.100 -0.533 0.000 0.780 134 P CB 0.915 31.961 31.700 -1.091 0.000 0.901 135 G N 0.905 109.589 108.800 -0.194 0.000 2.636 135 G HA2 0.114 4.074 3.960 0.000 0.000 0.246 135 G HA3 0.114 4.074 3.960 0.000 0.000 0.246 135 G C 1.041 175.880 174.900 -0.103 0.000 1.216 135 G CA -0.221 44.810 45.100 -0.116 0.000 0.854 135 G HN 0.467 nan 8.290 nan 0.000 0.572 136 T N 0.471 114.988 114.554 -0.062 0.000 2.684 136 T HA -0.139 4.211 4.350 0.000 0.000 0.267 136 T C 1.890 176.578 174.700 -0.021 0.000 1.036 136 T CA 1.844 63.921 62.100 -0.038 0.000 1.148 136 T CB -0.188 68.669 68.868 -0.018 0.000 0.863 136 T HN 0.538 nan 8.240 nan 0.000 0.436 137 D N 0.510 120.904 120.400 -0.010 0.000 2.117 137 D HA -0.009 4.631 4.640 0.000 0.000 0.198 137 D C 2.080 178.382 176.300 0.004 0.000 0.982 137 D CA 0.664 54.678 54.000 0.024 0.000 0.828 137 D CB -0.315 40.505 40.800 0.034 0.000 0.967 137 D HN 0.271 nan 8.370 nan 0.000 0.464 138 I N 0.978 121.548 120.570 0.001 0.000 2.315 138 I HA -0.232 3.938 4.170 0.000 0.000 0.248 138 I C 2.099 178.277 176.117 0.102 0.000 1.117 138 I CA 1.207 62.548 61.300 0.068 0.000 1.404 138 I CB 0.008 38.022 38.000 0.023 0.000 1.071 138 I HN -0.220 nan 8.210 nan 0.000 0.419 139 K N 0.925 121.325 120.400 -0.001 0.000 2.026 139 K HA -0.205 4.115 4.320 0.000 0.000 0.208 139 K C 1.712 178.327 176.600 0.024 0.000 1.048 139 K CA 2.094 58.404 56.287 0.039 0.000 0.929 139 K CB -0.563 31.907 32.500 -0.050 0.000 0.713 139 K HN 0.294 nan 8.250 nan 0.000 0.439 140 D N -0.713 119.652 120.400 -0.059 0.000 2.117 140 D HA -0.180 4.460 4.640 0.000 0.000 0.197 140 D C 1.739 177.808 176.300 -0.385 0.000 0.987 140 D CA 0.972 54.879 54.000 -0.154 0.000 0.829 140 D CB -0.390 40.338 40.800 -0.119 0.000 0.961 140 D HN 0.229 nan 8.370 nan 0.000 0.460 141 Y N 1.701 121.571 120.300 -0.717 0.000 2.145 141 Y HA -0.102 4.448 4.550 0.000 0.000 0.286 141 Y C 2.265 178.099 175.900 -0.111 0.000 1.145 141 Y CA 1.140 58.833 58.100 -0.678 0.000 1.148 141 Y CB -0.863 37.388 38.460 -0.349 0.000 0.981 141 Y HN -0.058 nan 8.280 nan 0.000 0.507 142 A N 0.136 123.000 122.820 0.073 0.000 1.902 142 A HA -0.189 4.131 4.320 0.000 0.000 0.217 142 A C 2.009 179.568 177.584 -0.043 0.000 1.181 142 A CA 1.906 53.903 52.037 -0.065 0.000 0.623 142 A CB -0.812 18.181 19.000 -0.011 0.000 0.818 142 A HN 0.463 nan 8.150 nan 0.000 0.443 143 D N -1.708 118.710 120.400 0.030 0.000 2.149 143 D HA -0.163 4.477 4.640 0.000 0.000 0.198 143 D C 1.640 178.008 176.300 0.114 0.000 0.990 143 D CA 1.459 55.488 54.000 0.048 0.000 0.839 143 D CB -0.403 40.429 40.800 0.055 0.000 0.948 143 D HN 0.590 nan 8.370 nan 0.000 0.460 144 Y N 1.789 122.106 120.300 0.028 0.000 2.163 144 Y HA -0.146 4.404 4.550 0.000 0.000 0.288 144 Y C 2.094 178.070 175.900 0.128 0.000 1.136 144 Y CA 1.549 59.732 58.100 0.139 0.000 1.147 144 Y CB -0.130 38.461 38.460 0.219 0.000 0.987 144 Y HN -0.020 nan 8.280 nan 0.000 0.509 145 E N -0.263 119.948 120.200 0.019 0.000 2.077 145 E HA -0.225 4.125 4.350 0.000 0.000 0.193 145 E C 2.345 178.790 176.600 -0.258 0.000 0.989 145 E CA 1.027 57.314 56.400 -0.189 0.000 0.800 145 E CB -0.335 29.203 29.700 -0.271 0.000 0.746 145 E HN 0.552 nan 8.360 nan 0.000 0.452 146 A N 0.860 123.568 122.820 -0.187 0.000 1.933 146 A HA -0.222 4.098 4.320 0.000 0.000 0.218 146 A C 2.049 179.556 177.584 -0.128 0.000 1.175 146 A CA 1.478 53.409 52.037 -0.177 0.000 0.628 146 A CB -0.747 18.177 19.000 -0.126 0.000 0.814 146 A HN 0.446 nan 8.150 nan 0.000 0.444 147 Y N 0.704 120.891 120.300 -0.188 0.000 2.145 147 Y HA -0.174 4.376 4.550 0.000 0.000 0.286 147 Y C 2.237 178.000 175.900 -0.229 0.000 1.145 147 Y CA 1.915 59.910 58.100 -0.175 0.000 1.148 147 Y CB -0.588 37.793 38.460 -0.132 0.000 0.981 147 Y HN 0.042 nan 8.280 nan 0.000 0.507 148 V N 0.978 120.548 119.914 -0.573 0.000 2.287 148 V HA -0.358 3.762 4.120 0.000 0.000 0.248 148 V C 2.765 178.593 176.094 -0.443 0.000 1.053 148 V CA 2.051 63.987 62.300 -0.607 0.000 1.027 148 V CB -1.693 29.861 31.823 -0.448 0.000 0.646 148 V HN 0.607 nan 8.190 nan 0.000 0.447 149 A N 0.108 122.693 122.820 -0.391 0.000 1.933 149 A HA -0.067 4.253 4.320 0.000 0.000 0.218 149 A C 2.295 179.697 177.584 -0.304 0.000 1.175 149 A CA 1.987 53.797 52.037 -0.380 0.000 0.628 149 A CB -0.875 17.872 19.000 -0.422 0.000 0.814 149 A HN 0.568 nan 8.150 nan 0.000 0.444 150 G N -2.340 106.295 108.800 -0.274 0.000 2.796 150 G HA2 0.238 4.198 3.960 0.000 0.000 0.210 150 G HA3 0.238 4.198 3.960 0.000 0.000 0.210 150 G C 1.247 176.035 174.900 -0.186 0.000 1.146 150 G CA 1.055 46.038 45.100 -0.194 0.000 0.779 150 G HN 0.483 nan 8.290 nan 0.000 0.535 151 S N -0.651 114.868 115.700 -0.301 0.000 2.628 151 S HA 0.412 4.882 4.470 0.000 0.000 0.246 151 S C 0.426 174.861 174.600 -0.276 0.000 1.062 151 S CA -0.375 57.658 58.200 -0.277 0.000 1.028 151 S CB 0.519 63.518 63.200 -0.335 0.000 0.985 151 S HN 0.086 nan 8.310 nan 0.000 0.551 152 L N 1.277 122.311 121.223 -0.315 0.000 2.313 152 L HA 0.750 5.090 4.340 0.000 0.000 0.268 152 L C 0.326 177.199 176.870 0.005 0.000 1.010 152 L CA -1.228 53.515 54.840 -0.160 0.000 0.814 152 L CB 0.945 42.858 42.059 -0.243 0.000 1.304 152 L HN 0.106 nan 8.230 nan 0.000 0.441 153 A N 0.661 123.585 122.820 0.174 0.000 2.520 153 A HA 0.141 4.461 4.320 0.000 0.000 0.235 153 A C 1.283 178.908 177.584 0.067 0.000 1.065 153 A CA 0.083 52.190 52.037 0.117 0.000 0.764 153 A CB 0.281 19.347 19.000 0.110 0.000 1.002 153 A HN 0.844 nan 8.150 nan 0.000 0.502 154 S N 2.128 117.839 115.700 0.018 0.000 2.372 154 S HA -0.133 4.337 4.470 0.000 0.000 0.227 154 S C -0.594 174.061 174.600 0.092 0.000 1.044 154 S CA 2.250 60.501 58.200 0.085 0.000 1.050 154 S CB -1.203 62.073 63.200 0.126 0.000 0.901 154 S HN 0.762 nan 8.310 nan 0.000 0.447 155 P HA -0.013 nan 4.420 nan 0.000 0.222 155 P C 0.149 177.409 177.300 -0.066 0.000 1.147 155 P CA 0.751 63.767 63.100 -0.141 0.000 0.790 155 P CB -0.082 31.466 31.700 -0.254 0.000 0.780 159 V N 1.036 121.118 119.914 0.280 0.000 2.270 159 V HA -0.073 4.047 4.120 0.000 0.000 0.245 159 V C 1.620 177.937 176.094 0.372 0.000 1.043 159 V CA 2.196 64.708 62.300 0.354 0.000 1.014 159 V CB -0.456 31.587 31.823 0.366 0.000 0.645 159 V HN 0.487 nan 8.190 nan 0.000 0.447 163 P HA -0.189 nan 4.420 nan 0.000 0.215 163 P C 1.688 179.200 177.300 0.355 0.000 1.157 163 P CA 2.247 65.453 63.100 0.177 0.000 0.874 163 P CB -0.196 31.457 31.700 -0.077 0.000 0.790 164 C N -1.165 118.333 119.300 0.331 0.000 2.432 164 C HA 0.030 4.490 4.460 0.000 0.000 0.282 164 C C 2.221 177.317 174.990 0.177 0.000 1.388 164 C CA 0.340 59.513 59.018 0.258 0.000 1.777 164 C CB -1.663 26.162 27.740 0.141 0.000 1.882 164 C HN 0.200 nan 8.230 nan 0.000 0.520 165 E N -0.809 119.549 120.200 0.264 0.000 2.170 165 E HA -0.091 4.259 4.350 0.000 0.000 0.191 165 E C 1.633 178.420 176.600 0.313 0.000 0.981 165 E CA 1.130 57.699 56.400 0.282 0.000 0.830 165 E CB -0.258 29.636 29.700 0.323 0.000 0.775 165 E HN 0.868 nan 8.360 nan 0.000 0.470 166 Y N 0.641 121.077 120.300 0.227 0.000 2.441 166 Y HA 0.022 4.572 4.550 0.000 0.000 0.288 166 Y C 2.010 178.021 175.900 0.183 0.000 1.118 166 Y CA 0.171 58.352 58.100 0.136 0.000 1.215 166 Y CB 0.078 38.544 38.460 0.010 0.000 1.118 166 Y HN -0.046 nan 8.280 nan 0.000 0.547 167 L N -0.691 120.736 121.223 0.341 0.000 2.046 167 L HA -0.148 4.192 4.340 0.000 0.000 0.208 167 L C 1.637 178.788 176.870 0.468 0.000 1.077 167 L CA 1.940 57.032 54.840 0.419 0.000 0.747 167 L CB -0.902 41.501 42.059 0.573 0.000 0.896 167 L HN 0.279 nan 8.230 nan 0.000 0.432 168 W N 0.286 121.733 121.300 0.245 0.000 2.354 168 W HA -0.047 4.613 4.660 0.000 0.000 0.315 168 W C -0.150 176.467 176.519 0.163 0.000 1.206 168 W CA 1.303 58.829 57.345 0.300 0.000 1.290 168 W CB -2.369 27.260 29.460 0.281 0.000 1.152 168 W HN 0.190 nan 8.180 nan 0.000 0.489 169 P HA -0.228 nan 4.420 nan 0.000 0.215 169 P C 1.362 178.685 177.300 0.039 0.000 1.153 169 P CA 1.975 65.118 63.100 0.071 0.000 0.853 169 P CB -0.426 31.245 31.700 -0.048 0.000 0.788 170 W N 0.289 121.420 121.300 -0.281 0.000 2.358 170 W HA -0.168 4.492 4.660 0.000 0.000 0.303 170 W C 1.883 178.403 176.519 0.003 0.000 1.208 170 W CA 1.228 58.431 57.345 -0.237 0.000 1.274 170 W CB -0.564 28.628 29.460 -0.447 0.000 1.138 170 W HN -0.237 nan 8.180 nan 0.000 0.515 171 I N 0.877 121.602 120.570 0.258 0.000 2.179 171 I HA -0.280 3.890 4.170 0.000 0.000 0.242 171 I C 2.532 178.647 176.117 -0.003 0.000 1.088 171 I CA 1.807 63.080 61.300 -0.045 0.000 1.357 171 I CB -2.059 35.701 38.000 -0.399 0.000 1.051 171 I HN 0.126 nan 8.210 nan 0.000 0.409 172 A N 1.207 124.163 122.820 0.226 0.000 1.902 172 A HA -0.209 4.111 4.320 0.000 0.000 0.217 172 A C 2.056 179.704 177.584 0.107 0.000 1.181 172 A CA 1.844 54.055 52.037 0.289 0.000 0.623 172 A CB -0.677 18.477 19.000 0.256 0.000 0.818 172 A HN 0.439 nan 8.150 nan 0.000 0.443 173 N N -1.276 117.433 118.700 0.016 0.000 2.331 173 N HA -0.084 4.656 4.740 0.000 0.000 0.180 173 N C 1.363 176.811 175.510 -0.103 0.000 1.019 173 N CA 1.168 54.192 53.050 -0.044 0.000 0.881 173 N CB -0.518 37.931 38.487 -0.065 0.000 0.972 173 N HN 0.553 nan 8.380 nan 0.000 0.435 174 F N 1.491 121.244 119.950 -0.328 0.000 2.113 174 F HA 0.045 4.572 4.527 0.000 0.000 0.297 174 F C 1.890 177.639 175.800 -0.084 0.000 1.103 174 F CA 1.021 58.823 58.000 -0.330 0.000 1.248 174 F CB -0.160 38.461 39.000 -0.632 0.000 0.999 174 F HN -0.091 nan 8.300 nan 0.000 0.475 175 L N -0.114 121.214 121.223 0.176 0.000 2.492 175 L HA -0.090 4.250 4.340 0.000 0.000 0.223 175 L C 1.990 178.934 176.870 0.124 0.000 1.132 175 L CA 0.637 55.598 54.840 0.201 0.000 0.850 175 L CB -0.785 41.342 42.059 0.114 0.000 0.966 175 L HN 0.164 nan 8.230 nan 0.000 0.454 176 D N 1.240 121.668 120.400 0.047 0.000 2.126 176 D HA -0.205 4.435 4.640 0.000 0.000 0.190 176 D C 1.980 178.255 176.300 -0.041 0.000 1.001 176 D CA 1.812 55.818 54.000 0.011 0.000 0.841 176 D CB -0.021 40.770 40.800 -0.015 0.000 0.949 176 D HN 0.258 nan 8.370 nan 0.000 0.446 177 G N -2.192 106.530 108.800 -0.129 0.000 2.848 177 G HA2 -0.163 3.797 3.960 0.000 0.000 0.208 177 G HA3 -0.163 3.797 3.960 0.000 0.000 0.208 177 G C 0.804 175.467 174.900 -0.396 0.000 1.152 177 G CA 0.173 45.112 45.100 -0.268 0.000 0.789 177 G HN 0.328 nan 8.290 nan 0.000 0.531 178 Y N 0.089 120.333 120.300 -0.094 0.000 2.481 178 Y HA 0.255 4.805 4.550 0.000 0.000 0.247 178 Y C 0.696 176.574 175.900 -0.037 0.000 1.151 178 Y CA -0.047 58.017 58.100 -0.059 0.000 1.238 178 Y CB 0.897 39.333 38.460 -0.039 0.000 1.179 178 Y HN -0.047 nan 8.280 nan 0.000 0.524 179 T N 2.921 117.519 114.554 0.073 0.000 2.893 179 T HA 0.318 4.668 4.350 0.000 0.000 0.324 179 T C -2.739 171.969 174.700 0.014 0.000 1.082 179 T CA -1.721 60.407 62.100 0.046 0.000 0.983 179 T CB 1.246 70.143 68.868 0.049 0.000 1.005 179 T HN -0.227 nan 8.240 nan 0.000 0.475 180 P HA 0.068 nan 4.420 nan 0.000 0.266 180 P C 1.329 178.628 177.300 -0.001 0.000 1.195 180 P CA -0.117 62.980 63.100 -0.004 0.000 0.768 180 P CB 0.408 32.107 31.700 -0.002 0.000 0.838 181 T N -1.012 113.540 114.554 -0.003 0.000 2.849 181 T HA -0.192 4.158 4.350 0.000 0.000 0.270 181 T C 1.044 175.748 174.700 0.005 0.000 1.066 181 T CA 1.474 63.576 62.100 0.003 0.000 1.130 181 T CB -0.797 68.073 68.868 0.002 0.000 0.864 181 T HN 0.494 nan 8.240 nan 0.000 0.481 182 N N 1.765 120.466 118.700 0.002 0.000 2.268 182 N HA 0.068 4.808 4.740 0.000 0.000 0.204 182 N C 0.194 175.703 175.510 -0.002 0.000 1.124 182 N CA -0.112 52.939 53.050 0.001 0.000 0.838 182 N CB -0.115 38.372 38.487 -0.001 0.000 0.994 182 N HN 0.563 nan 8.380 nan 0.000 0.489 183 S N -0.583 115.116 115.700 -0.001 0.000 2.652 183 S HA 0.281 4.751 4.470 0.000 0.000 0.270 183 S C 1.018 175.608 174.600 -0.017 0.000 1.243 183 S CA -0.851 57.348 58.200 -0.001 0.000 0.999 183 S CB 1.212 64.418 63.200 0.010 0.000 0.973 183 S HN 0.071 nan 8.310 nan 0.000 0.544 184 L N 0.559 121.762 121.223 -0.034 0.000 2.141 184 L HA 0.148 4.488 4.340 0.000 0.000 0.209 184 L C 1.011 177.722 176.870 -0.265 0.000 1.094 184 L CA 1.660 56.413 54.840 -0.145 0.000 0.763 184 L CB -0.661 41.271 42.059 -0.211 0.000 0.908 184 L HN 0.844 nan 8.230 nan 0.000 0.437 185 Y N -1.954 118.248 120.300 -0.163 0.000 2.571 185 Y HA 0.173 4.723 4.550 0.000 0.000 0.275 185 Y C 2.047 177.625 175.900 -0.538 0.000 1.179 185 Y CA -0.252 57.553 58.100 -0.491 0.000 1.242 185 Y CB -0.095 38.079 38.460 -0.478 0.000 1.126 185 Y HN 0.070 nan 8.280 nan 0.000 0.524 186 R N 1.300 121.711 120.500 -0.149 0.000 2.127 186 R HA -0.229 4.111 4.340 0.000 0.000 0.238 186 R C 1.757 177.963 176.300 -0.156 0.000 1.134 186 R CA 2.073 58.118 56.100 -0.091 0.000 0.975 186 R CB -1.135 29.154 30.300 -0.018 0.000 0.865 186 R HN 0.456 nan 8.270 nan 0.000 0.447 187 F N -2.095 117.749 119.950 -0.177 0.000 2.192 187 F HA -0.139 4.388 4.527 0.000 0.000 0.301 187 F C 1.880 177.373 175.800 -0.512 0.000 1.079 187 F CA 0.832 58.538 58.000 -0.489 0.000 1.303 187 F CB -1.200 37.318 39.000 -0.803 0.000 1.024 187 F HN 0.071 nan 8.300 nan 0.000 0.494 188 W N 1.430 122.101 121.300 -1.048 0.000 2.358 188 W HA -0.155 4.505 4.660 0.000 0.000 0.303 188 W C 2.167 178.660 176.519 -0.043 0.000 1.208 188 W CA 1.846 58.953 57.345 -0.397 0.000 1.274 188 W CB -0.086 29.187 29.460 -0.311 0.000 1.138 188 W HN -0.018 nan 8.180 nan 0.000 0.515 189 I N 0.669 121.376 120.570 0.227 0.000 2.179 189 I HA -0.265 3.905 4.170 0.000 0.000 0.242 189 I C 2.218 178.398 176.117 0.105 0.000 1.088 189 I CA 1.648 63.072 61.300 0.206 0.000 1.357 189 I CB -1.706 36.380 38.000 0.143 0.000 1.051 189 I HN 0.067 nan 8.210 nan 0.000 0.409 190 E N -0.219 120.027 120.200 0.076 0.000 2.072 190 E HA -0.214 4.136 4.350 0.000 0.000 0.191 190 E C 2.146 178.917 176.600 0.286 0.000 0.985 190 E CA 1.073 57.562 56.400 0.149 0.000 0.801 190 E CB -0.372 29.426 29.700 0.164 0.000 0.750 190 E HN 0.535 nan 8.360 nan 0.000 0.452 191 W N 1.180 122.515 121.300 0.058 0.000 2.467 191 W HA 0.065 4.725 4.660 0.000 0.000 0.275 191 W C 1.629 178.089 176.519 -0.098 0.000 1.239 191 W CA 0.207 57.558 57.345 0.010 0.000 1.266 191 W CB -0.580 28.929 29.460 0.081 0.000 1.112 191 W HN 0.112 nan 8.180 nan 0.000 0.576 192 N N -1.211 117.512 118.700 0.038 0.000 2.273 192 N HA 0.074 4.814 4.740 0.000 0.000 0.192 192 N C 1.054 176.562 175.510 -0.005 0.000 1.132 192 N CA 0.444 53.446 53.050 -0.080 0.000 0.887 192 N CB 0.839 39.080 38.487 -0.409 0.000 1.048 192 N HN -0.057 nan 8.380 nan 0.000 0.490 193 G N -0.497 108.325 108.800 0.036 0.000 2.543 193 G HA2 0.527 4.487 3.960 0.000 0.000 0.290 193 G HA3 0.527 4.487 3.960 0.000 0.000 0.290 193 G C 0.431 175.352 174.900 0.035 0.000 1.310 193 G CA 0.366 45.494 45.100 0.047 0.000 1.025 193 G HN 0.317 nan 8.290 nan 0.000 0.502 194 G N -1.877 106.943 108.800 0.033 0.000 2.582 194 G HA2 0.084 4.044 3.960 0.000 0.000 0.222 194 G HA3 0.084 4.044 3.960 0.000 0.000 0.222 194 G C -0.027 174.888 174.900 0.024 0.000 1.311 194 G CA -0.136 44.984 45.100 0.033 0.000 0.915 194 G HN 1.169 nan 8.290 nan 0.000 0.528 195 T N 3.212 117.786 114.554 0.033 0.000 2.853 195 T HA 0.466 4.816 4.350 0.000 0.000 0.298 195 T C -1.890 172.764 174.700 -0.077 0.000 0.978 195 T CA 0.277 62.394 62.100 0.029 0.000 1.152 195 T CB 1.242 70.160 68.868 0.083 0.000 0.914 195 T HN 0.504 nan 8.240 nan 0.000 0.539 196 P HA 0.230 nan 4.420 nan 0.000 0.220 196 P C 0.619 177.664 177.300 -0.426 0.000 1.806 196 P CA -0.321 62.591 63.100 -0.313 0.000 0.976 196 P CB -0.070 31.460 31.700 -0.284 0.000 1.952 197 N N 1.054 119.655 118.700 -0.164 0.000 2.223 197 N HA -0.113 4.627 4.740 0.000 0.000 0.185 197 N C 2.039 177.571 175.510 0.036 0.000 1.016 197 N CA 1.589 54.629 53.050 -0.017 0.000 0.863 197 N CB -0.509 38.002 38.487 0.040 0.000 0.983 197 N HN 0.328 nan 8.380 nan 0.000 0.429 198 G N 0.938 109.757 108.800 0.031 0.000 2.421 198 G HA2 -0.189 3.771 3.960 0.000 0.000 0.216 198 G HA3 -0.189 3.771 3.960 0.000 0.000 0.216 198 G C 1.699 176.703 174.900 0.173 0.000 1.171 198 G CA 1.195 46.360 45.100 0.109 0.000 0.775 198 G HN 0.427 nan 8.290 nan 0.000 0.543 199 A N 0.055 122.969 122.820 0.157 0.000 1.877 199 A HA 0.014 4.334 4.320 0.000 0.000 0.216 199 A C 2.280 179.966 177.584 0.171 0.000 1.186 199 A CA 1.632 53.833 52.037 0.274 0.000 0.620 199 A CB -0.665 18.590 19.000 0.425 0.000 0.822 199 A HN 0.347 nan 8.150 nan 0.000 0.443 200 Y N 0.167 120.409 120.300 -0.097 0.000 2.128 200 Y HA -0.136 4.414 4.550 0.000 0.000 0.284 200 Y C 1.825 177.607 175.900 -0.197 0.000 1.154 200 Y CA 0.620 58.506 58.100 -0.356 0.000 1.149 200 Y CB -1.227 37.111 38.460 -0.203 0.000 0.976 200 Y HN 0.531 nan 8.280 nan 0.000 0.505 207 E N 0.542 120.746 120.200 0.006 0.000 2.160 207 E HA -0.213 4.137 4.350 0.000 0.000 0.195 207 E C 1.767 178.329 176.600 -0.063 0.000 0.991 207 E CA 2.073 58.462 56.400 -0.017 0.000 0.810 207 E CB -0.066 29.614 29.700 -0.033 0.000 0.742 207 E HN 0.693 nan 8.360 nan 0.000 0.466 208 Q N -1.487 118.247 119.800 -0.110 0.000 2.364 208 Q HA -0.119 4.221 4.340 0.000 0.000 0.207 208 Q C 0.579 176.261 176.000 -0.530 0.000 0.970 208 Q CA 0.918 56.536 55.803 -0.308 0.000 0.888 208 Q CB 0.075 28.585 28.738 -0.381 0.000 0.951 208 Q HN 0.453 nan 8.270 nan 0.000 0.469 209 Y N -1.447 118.794 120.300 -0.098 0.000 2.612 209 Y HA 0.232 4.782 4.550 0.000 0.000 0.250 209 Y C 1.710 177.554 175.900 -0.093 0.000 1.175 209 Y CA -0.544 57.497 58.100 -0.098 0.000 1.205 209 Y CB 0.391 38.780 38.460 -0.119 0.000 1.201 209 Y HN -0.057 nan 8.280 nan 0.000 0.532 210 R N 1.399 121.908 120.500 0.014 0.000 2.103 210 R HA -0.191 4.149 4.340 0.000 0.000 0.242 210 R C 1.626 177.923 176.300 -0.005 0.000 1.142 210 R CA 2.284 58.385 56.100 0.002 0.000 0.960 210 R CB -0.187 30.110 30.300 -0.005 0.000 0.858 210 R HN 0.446 nan 8.270 nan 0.000 0.439 211 D N -0.148 120.241 120.400 -0.019 0.000 2.350 211 D HA -0.149 4.491 4.640 0.000 0.000 0.216 211 D C 0.715 177.014 176.300 -0.001 0.000 0.968 211 D CA 0.890 54.882 54.000 -0.013 0.000 0.894 211 D CB -0.034 40.749 40.800 -0.029 0.000 0.909 211 D HN 0.154 nan 8.370 nan 0.000 0.520 212 K N 0.472 120.875 120.400 0.006 0.000 2.374 212 K HA 0.242 4.562 4.320 0.000 0.000 0.196 212 K C 1.067 177.651 176.600 -0.026 0.000 1.023 212 K CA -0.082 56.214 56.287 0.014 0.000 1.103 212 K CB 0.958 33.499 32.500 0.067 0.000 0.848 212 K HN 0.501 nan 8.250 nan 0.000 0.528 213 I N -2.864 117.677 120.570 -0.048 0.000 3.108 213 I HA 0.407 4.577 4.170 0.000 0.000 0.312 213 I C -0.781 175.374 176.117 0.064 0.000 1.095 213 I CA -1.136 60.120 61.300 -0.073 0.000 1.000 213 I CB 1.911 39.679 38.000 -0.386 0.000 1.229 213 I HN -0.322 nan 8.210 nan 0.000 0.454 214 D N 2.468 122.989 120.400 0.201 0.000 2.316 214 D HA 0.145 4.785 4.640 0.000 0.000 0.245 214 D C 0.647 177.069 176.300 0.204 0.000 1.171 214 D CA 0.113 54.226 54.000 0.188 0.000 0.856 214 D CB 1.324 42.245 40.800 0.201 0.000 1.090 214 D HN 0.621 nan 8.370 nan 0.000 0.476 215 E N 2.278 122.552 120.200 0.124 0.000 2.150 215 E HA -0.141 4.209 4.350 0.000 0.000 0.193 215 E C 0.695 177.358 176.600 0.105 0.000 0.985 215 E CA 0.687 57.152 56.400 0.109 0.000 0.814 215 E CB 0.337 30.076 29.700 0.063 0.000 0.752 215 E HN 0.528 nan 8.360 nan 0.000 0.466 216 D N 0.905 121.358 120.400 0.089 0.000 2.144 216 D HA -0.147 4.493 4.640 0.000 0.000 0.199 216 D C 1.859 178.209 176.300 0.083 0.000 0.984 216 D CA 1.061 55.103 54.000 0.071 0.000 0.834 216 D CB -0.051 40.781 40.800 0.053 0.000 0.955 216 D HN -0.037 nan 8.370 nan 0.000 0.465 217 K N 1.187 121.648 120.400 0.103 0.000 2.057 217 K HA 0.005 4.325 4.320 0.000 0.000 0.206 217 K C 1.846 178.513 176.600 0.111 0.000 1.050 217 K CA 1.320 57.642 56.287 0.059 0.000 0.935 217 K CB -0.467 32.025 32.500 -0.015 0.000 0.715 217 K HN 0.000 nan 8.250 nan 0.000 0.439 218 A N 0.164 123.140 122.820 0.259 0.000 1.908 218 A HA -0.136 4.184 4.320 0.000 0.000 0.218 218 A C 2.320 180.035 177.584 0.218 0.000 1.181 218 A CA 1.970 54.189 52.037 0.304 0.000 0.627 218 A CB -0.908 18.258 19.000 0.277 0.000 0.818 218 A HN 0.127 nan 8.150 nan 0.000 0.445 219 V N -0.147 119.852 119.914 0.142 0.000 2.287 219 V HA -0.257 3.863 4.120 0.000 0.000 0.248 219 V C 2.732 178.917 176.094 0.151 0.000 1.053 219 V CA 2.354 64.724 62.300 0.116 0.000 1.027 219 V CB -1.020 30.837 31.823 0.057 0.000 0.646 219 V HN 0.676 nan 8.190 nan 0.000 0.447 220 E N -0.436 119.833 120.200 0.116 0.000 2.077 220 E HA -0.171 4.179 4.350 0.000 0.000 0.193 220 E C 1.985 178.674 176.600 0.148 0.000 0.989 220 E CA 1.515 57.971 56.400 0.094 0.000 0.800 220 E CB -0.395 29.343 29.700 0.062 0.000 0.746 220 E HN 0.739 nan 8.360 nan 0.000 0.452 221 I N -0.499 120.196 120.570 0.208 0.000 2.179 221 I HA -0.165 4.005 4.170 0.000 0.000 0.242 221 I C 2.254 178.576 176.117 0.343 0.000 1.088 221 I CA 1.539 63.031 61.300 0.320 0.000 1.357 221 I CB -0.320 37.829 38.000 0.248 0.000 1.051 221 I HN 0.171 nan 8.210 nan 0.000 0.409 222 F N 2.144 122.193 119.950 0.166 0.000 2.095 222 F HA -0.271 4.256 4.527 0.000 0.000 0.298 222 F C 2.362 178.214 175.800 0.087 0.000 1.104 222 F CA 1.802 59.889 58.000 0.145 0.000 1.232 222 F CB -0.302 38.761 39.000 0.104 0.000 0.987 222 F HN 0.083 nan 8.300 nan 0.000 0.475 223 N N -0.231 118.608 118.700 0.232 0.000 2.166 223 N HA -0.138 4.602 4.740 0.000 0.000 0.186 223 N C 1.781 177.228 175.510 -0.105 0.000 1.019 223 N CA 1.869 54.948 53.050 0.050 0.000 0.856 223 N CB -0.956 37.557 38.487 0.043 0.000 0.993 223 N HN 0.300 nan 8.380 nan 0.000 0.426 224 T N 1.133 115.626 114.554 -0.102 0.000 2.708 224 T HA -0.024 4.326 4.350 0.000 0.000 0.266 224 T C 1.180 175.699 174.700 -0.302 0.000 1.037 224 T CA 1.174 63.093 62.100 -0.301 0.000 1.146 224 T CB -0.363 68.268 68.868 -0.394 0.000 0.865 224 T HN 0.370 nan 8.240 nan 0.000 0.435 228 Y N 2.382 122.431 120.300 -0.418 0.000 2.181 228 Y HA 0.020 4.570 4.550 0.000 0.000 0.288 228 Y C 2.114 177.732 175.900 -0.470 0.000 1.146 228 Y CA 1.479 59.240 58.100 -0.565 0.000 1.164 228 Y CB -0.205 37.611 38.460 -1.073 0.000 0.982 228 Y HN 0.141 nan 8.280 nan 0.000 0.515 229 E N -0.236 119.813 120.200 -0.252 0.000 2.058 229 E HA -0.232 4.118 4.350 0.000 0.000 0.194 229 E C 2.283 178.942 176.600 0.099 0.000 0.997 229 E CA 1.313 57.724 56.400 0.018 0.000 0.801 229 E CB -0.736 29.095 29.700 0.218 0.000 0.746 229 E HN 0.367 nan 8.360 nan 0.000 0.450 230 L N 1.663 122.922 121.223 0.060 0.000 2.046 230 L HA -0.175 4.165 4.340 0.000 0.000 0.208 230 L C 2.071 178.965 176.870 0.040 0.000 1.077 230 L CA 1.884 56.772 54.840 0.080 0.000 0.747 230 L CB -0.308 41.748 42.059 -0.004 0.000 0.896 230 L HN -0.064 nan 8.230 nan 0.000 0.432 231 K N -1.262 119.125 120.400 -0.022 0.000 2.057 231 K HA -0.125 4.195 4.320 0.000 0.000 0.207 231 K C 1.950 178.537 176.600 -0.022 0.000 1.049 231 K CA 1.591 57.867 56.287 -0.018 0.000 0.931 231 K CB -0.319 32.178 32.500 -0.005 0.000 0.714 231 K HN 0.243 nan 8.250 nan 0.000 0.440 232 V N 0.715 120.592 119.914 -0.063 0.000 2.295 232 V HA -0.233 3.887 4.120 0.000 0.000 0.246 232 V C 1.971 177.922 176.094 -0.239 0.000 1.049 232 V CA 1.736 63.937 62.300 -0.166 0.000 1.024 232 V CB -0.498 31.178 31.823 -0.245 0.000 0.648 232 V HN 0.162 nan 8.190 nan 0.000 0.447 233 F N 0.697 120.575 119.950 -0.120 0.000 2.171 233 F HA -0.147 4.380 4.527 0.000 0.000 0.300 233 F C 2.588 178.308 175.800 -0.133 0.000 1.090 233 F CA 1.805 59.669 58.000 -0.226 0.000 1.293 233 F CB -1.349 37.528 39.000 -0.206 0.000 1.013 233 F HN 0.091 nan 8.300 nan 0.000 0.486 234 T N -0.765 113.846 114.554 0.094 0.000 2.708 234 T HA -0.190 4.160 4.350 0.000 0.000 0.266 234 T C 2.232 176.944 174.700 0.019 0.000 1.037 234 T CA 1.837 63.965 62.100 0.046 0.000 1.146 234 T CB -0.589 68.293 68.868 0.023 0.000 0.865 234 T HN 0.383 nan 8.240 nan 0.000 0.435 235 S N 1.743 117.441 115.700 -0.004 0.000 2.489 235 S HA -0.050 4.420 4.470 0.000 0.000 0.228 235 S C 2.217 176.812 174.600 -0.008 0.000 0.995 235 S CA 1.008 59.201 58.200 -0.011 0.000 0.934 235 S CB -0.546 62.641 63.200 -0.022 0.000 0.771 235 S HN 0.577 nan 8.310 nan 0.000 0.522 236 S N 2.171 117.864 115.700 -0.013 0.000 2.419 236 S HA -0.126 4.344 4.470 0.000 0.000 0.233 236 S C 1.812 176.450 174.600 0.063 0.000 1.016 236 S CA 1.390 59.594 58.200 0.006 0.000 0.974 236 S CB -1.412 61.776 63.200 -0.020 0.000 0.786 236 S HN 0.803 nan 8.310 nan 0.000 0.492 237 T N -0.964 113.626 114.554 0.061 0.000 3.069 237 T HA 0.435 4.785 4.350 0.000 0.000 0.252 237 T C 0.450 175.165 174.700 0.024 0.000 1.053 237 T CA -0.419 61.709 62.100 0.047 0.000 0.964 237 T CB -0.549 68.336 68.868 0.029 0.000 1.005 237 T HN 0.410 nan 8.240 nan 0.000 0.532 238 I N 2.816 123.397 120.570 0.018 0.000 2.269 238 I HA 0.361 4.531 4.170 0.000 0.000 0.293 238 I C -0.140 175.985 176.117 0.013 0.000 1.106 238 I CA -0.572 60.734 61.300 0.011 0.000 1.248 238 I CB 0.488 38.490 38.000 0.004 0.000 1.444 238 I HN 0.123 nan 8.210 nan 0.000 0.497 239 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 0.033 0.000 0.961 239 L HN 0.000 nan 8.230 nan 0.000 0.502