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 2wv0_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNINKQSPIP IYYQIMEQLK TQIKNGELQP DMPLPSEREY AEQFGISRMT DATA SEQUENCE VRQALSNLVN EGLLYRLKGR GTFVSKPKME QALQGLTSFT EDMKSRGMTP DATA SEQUENCE GSRLIDYQLI DSTEELAAIL GCGHPSSIHK ITRVRLANDI PMAIESSHIP DATA SEQUENCE FELAGELNES HFQSSIYDHI ERYNSIPISR AKQELEPSAA TTEEANILGI DATA SEQUENCE QKGAPVLLIK RTTYLQNGTA FEHAKSVYRG DRYTFVHYMD RLS 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.409 176.300 0.181 0.000 1.140 1 M CA 0.000 55.408 55.300 0.181 0.000 0.988 1 M CB 0.000 32.792 32.600 0.321 0.000 1.302 2 N N 3.615 122.312 118.700 -0.005 0.000 2.410 2 N HA 0.680 5.420 4.740 0.000 0.000 0.287 2 N C -1.992 173.396 175.510 -0.203 0.000 1.044 2 N CA -0.284 52.737 53.050 -0.049 0.000 0.881 2 N CB 1.728 40.211 38.487 -0.007 0.000 1.405 2 N HN 0.569 nan 8.380 nan 0.000 0.490 3 I N 2.303 122.706 120.570 -0.278 0.000 2.359 3 I HA 0.344 4.514 4.170 0.000 0.000 0.294 3 I C -0.385 175.660 176.117 -0.121 0.000 0.987 3 I CA -0.481 60.646 61.300 -0.288 0.000 1.225 3 I CB 1.106 38.817 38.000 -0.482 0.000 1.366 3 I HN 0.404 nan 8.210 nan 0.000 0.466 4 N N 6.886 125.528 118.700 -0.095 0.000 2.558 4 N HA 0.219 4.959 4.740 0.000 0.000 0.242 4 N C 0.454 175.938 175.510 -0.043 0.000 0.979 4 N CA -0.371 52.648 53.050 -0.051 0.000 0.931 4 N CB 1.502 39.964 38.487 -0.042 0.000 1.122 4 N HN 0.504 nan 8.380 nan 0.000 0.508 5 K N 0.618 121.002 120.400 -0.026 0.000 2.283 5 K HA -0.046 4.274 4.320 0.000 0.000 0.202 5 K C 1.089 177.682 176.600 -0.012 0.000 1.048 5 K CA 0.921 57.199 56.287 -0.015 0.000 0.948 5 K CB 0.324 32.826 32.500 0.003 0.000 0.742 5 K HN 0.369 nan 8.250 nan 0.000 0.458 6 Q N 0.223 120.015 119.800 -0.014 0.000 2.392 6 Q HA 0.072 4.412 4.340 0.000 0.000 0.203 6 Q C 0.613 176.601 176.000 -0.020 0.000 0.917 6 Q CA 0.169 55.964 55.803 -0.012 0.000 0.939 6 Q CB 0.574 29.307 28.738 -0.008 0.000 1.063 6 Q HN 0.049 nan 8.270 nan 0.000 0.516 7 S N 1.789 117.472 115.700 -0.027 0.000 2.564 7 S HA 0.125 4.595 4.470 0.000 0.000 0.278 7 S C -1.511 173.063 174.600 -0.044 0.000 1.333 7 S CA -1.195 56.983 58.200 -0.037 0.000 1.048 7 S CB 0.900 64.073 63.200 -0.044 0.000 0.900 7 S HN -0.089 nan 8.310 nan 0.000 0.505 8 P HA -0.036 nan 4.420 nan 0.000 0.217 8 P C -0.112 177.134 177.300 -0.091 0.000 1.148 8 P CA 0.971 64.034 63.100 -0.061 0.000 0.828 8 P CB -0.109 31.552 31.700 -0.065 0.000 0.783 9 I N 0.892 121.391 120.570 -0.118 0.000 2.587 9 I HA 0.061 4.232 4.170 0.000 0.000 0.284 9 I C -2.017 174.025 176.117 -0.125 0.000 1.134 9 I CA -2.171 59.017 61.300 -0.187 0.000 1.410 9 I CB -0.037 37.850 38.000 -0.189 0.000 1.392 9 I HN -0.185 nan 8.210 nan 0.000 0.545 10 P HA 0.064 nan 4.420 nan 0.000 0.266 10 P C 0.865 178.149 177.300 -0.028 0.000 1.195 10 P CA 0.079 63.174 63.100 -0.008 0.000 0.768 10 P CB 0.693 32.465 31.700 0.119 0.000 0.838 11 I N 2.006 122.597 120.570 0.034 0.000 2.194 11 I HA -0.326 3.845 4.170 0.000 0.000 0.246 11 I C 2.243 178.349 176.117 -0.018 0.000 1.093 11 I CA 1.848 63.145 61.300 -0.005 0.000 1.355 11 I CB -0.812 37.198 38.000 0.018 0.000 1.046 11 I HN 0.503 nan 8.210 nan 0.000 0.413 12 Y N -0.085 120.220 120.300 0.007 0.000 2.224 12 Y HA -0.329 4.222 4.550 0.001 0.000 0.289 12 Y C 2.488 178.397 175.900 0.015 0.000 1.146 12 Y CA 1.390 59.489 58.100 -0.002 0.000 1.182 12 Y CB -1.316 37.151 38.460 0.012 0.000 0.983 12 Y HN 0.192 nan 8.280 nan 0.000 0.524 13 Y N 1.446 121.064 120.300 -1.136 0.000 2.200 13 Y HA -0.186 4.364 4.550 0.000 0.000 0.290 13 Y C 2.479 178.138 175.900 -0.401 0.000 1.137 13 Y CA 1.879 59.461 58.100 -0.863 0.000 1.163 13 Y CB -0.295 37.682 38.460 -0.806 0.000 0.988 13 Y HN 0.244 nan 8.280 nan 0.000 0.518 14 Q N 0.174 119.934 119.800 -0.067 0.000 2.112 14 Q HA -0.240 4.100 4.340 0.000 0.000 0.206 14 Q C 2.224 178.108 176.000 -0.195 0.000 0.987 14 Q CA 2.349 58.093 55.803 -0.098 0.000 0.858 14 Q CB -0.262 28.405 28.738 -0.119 0.000 0.905 14 Q HN 0.586 nan 8.270 nan 0.000 0.420 15 I N 0.030 120.466 120.570 -0.222 0.000 2.163 15 I HA -0.283 3.887 4.170 0.000 0.000 0.240 15 I C 2.401 178.391 176.117 -0.211 0.000 1.081 15 I CA 1.027 62.187 61.300 -0.233 0.000 1.353 15 I CB -0.211 37.662 38.000 -0.211 0.000 1.054 15 I HN 0.256 nan 8.210 nan 0.000 0.407 16 M N 0.051 119.516 119.600 -0.225 0.000 2.082 16 M HA -0.244 4.236 4.480 0.000 0.000 0.258 16 M C 2.259 178.417 176.300 -0.237 0.000 1.069 16 M CA 1.725 56.893 55.300 -0.221 0.000 1.102 16 M CB -0.490 31.945 32.600 -0.276 0.000 1.336 16 M HN 0.138 nan 8.290 nan 0.000 0.404 17 E N 0.318 120.329 120.200 -0.315 0.000 2.110 17 E HA -0.181 4.169 4.350 0.000 0.000 0.193 17 E C 1.960 178.473 176.600 -0.144 0.000 0.988 17 E CA 1.286 57.535 56.400 -0.253 0.000 0.804 17 E CB -0.339 29.203 29.700 -0.263 0.000 0.745 17 E HN 0.629 nan 8.360 nan 0.000 0.458 18 Q N -0.192 119.528 119.800 -0.132 0.000 2.137 18 Q HA 0.049 4.390 4.340 0.000 0.000 0.198 18 Q C 2.470 178.436 176.000 -0.057 0.000 0.960 18 Q CA 0.429 56.183 55.803 -0.082 0.000 0.847 18 Q CB 0.063 28.749 28.738 -0.086 0.000 0.915 18 Q HN 0.240 nan 8.270 nan 0.000 0.448 19 L N 0.676 121.854 121.223 -0.076 0.000 2.046 19 L HA -0.227 4.113 4.340 0.000 0.000 0.208 19 L C 2.276 179.124 176.870 -0.037 0.000 1.077 19 L CA 1.312 56.124 54.840 -0.047 0.000 0.747 19 L CB -0.289 41.725 42.059 -0.075 0.000 0.896 19 L HN 0.133 nan 8.230 nan 0.000 0.432 20 K N -0.657 119.707 120.400 -0.060 0.000 2.074 20 K HA -0.172 4.148 4.320 0.000 0.000 0.209 20 K C 2.032 178.614 176.600 -0.030 0.000 1.048 20 K CA 1.977 58.235 56.287 -0.048 0.000 0.926 20 K CB -0.241 32.216 32.500 -0.073 0.000 0.713 20 K HN 0.286 nan 8.250 nan 0.000 0.444 21 T N 0.955 115.490 114.554 -0.032 0.000 2.777 21 T HA -0.141 4.209 4.350 0.000 0.000 0.266 21 T C 1.736 176.435 174.700 -0.003 0.000 1.040 21 T CA 1.119 63.209 62.100 -0.016 0.000 1.141 21 T CB -0.112 68.747 68.868 -0.016 0.000 0.868 21 T HN 0.288 nan 8.240 nan 0.000 0.444 22 Q N 0.168 119.969 119.800 0.002 0.000 2.170 22 Q HA -0.003 4.337 4.340 0.000 0.000 0.203 22 Q C 2.277 178.286 176.000 0.016 0.000 0.976 22 Q CA 1.057 56.870 55.803 0.016 0.000 0.858 22 Q CB -0.356 28.401 28.738 0.032 0.000 0.907 22 Q HN 0.543 nan 8.270 nan 0.000 0.433 23 I N 0.567 121.143 120.570 0.010 0.000 2.252 23 I HA -0.265 3.905 4.170 0.000 0.000 0.245 23 I C 1.968 178.091 176.117 0.009 0.000 1.102 23 I CA 1.216 62.523 61.300 0.012 0.000 1.385 23 I CB -0.122 37.884 38.000 0.010 0.000 1.064 23 I HN 0.101 nan 8.210 nan 0.000 0.414 24 K N 0.340 120.742 120.400 0.003 0.000 2.228 24 K HA -0.042 4.279 4.320 0.000 0.000 0.202 24 K C 1.792 178.393 176.600 0.003 0.000 1.051 24 K CA 0.723 57.011 56.287 0.001 0.000 0.960 24 K CB -0.163 32.335 32.500 -0.003 0.000 0.743 24 K HN 0.218 nan 8.250 nan 0.000 0.458 25 N N 0.585 119.289 118.700 0.006 0.000 2.104 25 N HA -0.115 4.625 4.740 0.000 0.000 0.190 25 N C 1.224 176.740 175.510 0.010 0.000 1.024 25 N CA 1.672 54.727 53.050 0.008 0.000 0.853 25 N CB -0.143 38.351 38.487 0.012 0.000 1.008 25 N HN 0.422 nan 8.380 nan 0.000 0.424 26 G N 0.134 108.941 108.800 0.013 0.000 2.132 26 G HA2 -0.256 3.704 3.960 0.000 0.000 0.228 26 G HA3 -0.256 3.704 3.960 0.000 0.000 0.228 26 G C 0.635 175.545 174.900 0.018 0.000 1.000 26 G CA 0.426 45.535 45.100 0.015 0.000 0.693 26 G HN 0.422 nan 8.290 nan 0.000 0.515 27 E N -0.879 119.333 120.200 0.020 0.000 2.230 27 E HA 0.191 4.542 4.350 0.000 0.000 0.192 27 E C 0.949 177.566 176.600 0.028 0.000 0.987 27 E CA 0.369 56.783 56.400 0.024 0.000 0.841 27 E CB 0.246 29.963 29.700 0.028 0.000 0.783 27 E HN 0.522 nan 8.360 nan 0.000 0.481 28 L N 2.096 123.337 121.223 0.030 0.000 2.294 28 L HA 0.271 4.611 4.340 0.000 0.000 0.283 28 L C -0.339 176.550 176.870 0.032 0.000 1.015 28 L CA -0.684 54.176 54.840 0.032 0.000 0.831 28 L CB 1.436 43.517 42.059 0.036 0.000 1.217 28 L HN -0.076 nan 8.230 nan 0.000 0.420 29 Q N 4.804 124.625 119.800 0.035 0.000 2.260 29 Q HA 0.411 4.751 4.340 0.000 0.000 0.242 29 Q C -2.350 173.682 176.000 0.053 0.000 0.932 29 Q CA -1.589 54.237 55.803 0.038 0.000 0.891 29 Q CB 1.295 30.054 28.738 0.035 0.000 1.222 29 Q HN 0.206 nan 8.270 nan 0.000 0.453 30 P HA -0.022 nan 4.420 nan 0.000 0.267 30 P C -0.822 176.535 177.300 0.095 0.000 1.200 30 P CA 0.393 63.540 63.100 0.079 0.000 0.772 30 P CB 0.403 32.143 31.700 0.067 0.000 0.855 31 D N -0.977 119.505 120.400 0.138 0.000 3.059 31 D HA -0.158 4.482 4.640 0.000 0.000 0.220 31 D C -0.181 176.214 176.300 0.159 0.000 1.169 31 D CA 1.280 55.365 54.000 0.141 0.000 0.902 31 D CB -0.845 40.008 40.800 0.088 0.000 1.116 31 D HN 0.355 nan 8.370 nan 0.000 0.417 32 M N 0.317 120.031 119.600 0.190 0.000 2.294 32 M HA 0.299 4.779 4.480 0.000 0.000 0.335 32 M C -2.169 174.267 176.300 0.228 0.000 1.079 32 M CA -1.635 53.788 55.300 0.206 0.000 0.982 32 M CB 1.761 34.421 32.600 0.100 0.000 1.651 32 M HN -0.297 nan 8.290 nan 0.000 0.437 33 P HA 0.120 nan 4.420 nan 0.000 0.267 33 P C -0.872 176.302 177.300 -0.209 0.000 1.200 33 P CA -0.191 62.764 63.100 -0.242 0.000 0.772 33 P CB 0.507 32.116 31.700 -0.152 0.000 0.855 34 L N 5.130 126.166 121.223 -0.312 0.000 2.360 34 L HA 0.457 4.798 4.340 0.000 0.000 0.271 34 L C -1.791 174.942 176.870 -0.228 0.000 1.057 34 L CA -1.849 52.892 54.840 -0.166 0.000 0.803 34 L CB -0.359 41.666 42.059 -0.057 0.000 1.207 34 L HN 0.300 nan 8.230 nan 0.000 0.445 35 P HA 0.016 nan 4.420 nan 0.000 0.267 35 P C -0.629 176.419 177.300 -0.420 0.000 1.195 35 P CA -0.118 62.682 63.100 -0.500 0.000 0.773 35 P CB 0.270 31.358 31.700 -1.019 0.000 0.837 36 S N 0.477 115.992 115.700 -0.308 0.000 2.600 36 S HA 0.023 4.493 4.470 0.000 0.000 0.265 36 S C 1.352 175.898 174.600 -0.090 0.000 1.325 36 S CA -0.154 57.947 58.200 -0.166 0.000 1.002 36 S CB 0.599 63.726 63.200 -0.122 0.000 0.921 36 S HN 0.626 nan 8.310 nan 0.000 0.554 37 E N 1.301 121.516 120.200 0.025 0.000 2.085 37 E HA -0.247 4.103 4.350 0.000 0.000 0.194 37 E C 2.483 179.135 176.600 0.087 0.000 0.994 37 E CA 1.544 58.013 56.400 0.114 0.000 0.801 37 E CB -0.504 29.238 29.700 0.070 0.000 0.743 37 E HN 0.803 nan 8.360 nan 0.000 0.453 38 R N 1.090 121.600 120.500 0.017 0.000 2.092 38 R HA -0.127 4.213 4.340 0.000 0.000 0.231 38 R C 1.955 178.238 176.300 -0.028 0.000 1.119 38 R CA 1.720 57.822 56.100 0.002 0.000 0.970 38 R CB -1.249 29.041 30.300 -0.016 0.000 0.864 38 R HN 0.435 nan 8.270 nan 0.000 0.440 39 E N -0.609 119.535 120.200 -0.094 0.000 2.038 39 E HA -0.177 4.173 4.350 0.000 0.000 0.195 39 E C 1.978 178.477 176.600 -0.169 0.000 1.000 39 E CA 1.506 57.803 56.400 -0.172 0.000 0.803 39 E CB -0.267 29.265 29.700 -0.279 0.000 0.750 39 E HN 0.689 nan 8.360 nan 0.000 0.448 40 Y N 0.659 120.895 120.300 -0.106 0.000 2.128 40 Y HA -0.229 4.321 4.550 0.000 0.000 0.284 40 Y C 2.427 178.286 175.900 -0.068 0.000 1.154 40 Y CA 1.016 59.047 58.100 -0.115 0.000 1.149 40 Y CB -0.961 37.522 38.460 0.038 0.000 0.976 40 Y HN 0.052 nan 8.280 nan 0.000 0.505 41 A N 0.127 123.051 122.820 0.172 0.000 1.917 41 A HA -0.270 4.051 4.320 0.000 0.000 0.219 41 A C 2.241 179.863 177.584 0.063 0.000 1.182 41 A CA 2.691 54.804 52.037 0.127 0.000 0.633 41 A CB -1.190 17.863 19.000 0.088 0.000 0.819 41 A HN 0.504 nan 8.150 nan 0.000 0.448 42 E N -1.780 118.416 120.200 -0.005 0.000 2.072 42 E HA -0.049 4.302 4.350 0.000 0.000 0.190 42 E C 2.238 178.784 176.600 -0.089 0.000 0.982 42 E CA 1.930 58.308 56.400 -0.037 0.000 0.803 42 E CB -1.396 28.272 29.700 -0.053 0.000 0.755 42 E HN 0.960 nan 8.360 nan 0.000 0.453 43 Q N -0.981 118.691 119.800 -0.214 0.000 2.291 43 Q HA 0.116 4.456 4.340 0.000 0.000 0.206 43 Q C 1.833 177.579 176.000 -0.424 0.000 0.976 43 Q CA 1.556 57.123 55.803 -0.393 0.000 0.875 43 Q CB -0.639 27.729 28.738 -0.618 0.000 0.927 43 Q HN 0.725 nan 8.270 nan 0.000 0.450 44 F N -1.201 118.786 119.950 0.061 0.000 2.706 44 F HA 0.486 5.013 4.527 0.000 0.000 0.308 44 F C 1.587 177.408 175.800 0.034 0.000 1.095 44 F CA -0.504 57.523 58.000 0.046 0.000 1.244 44 F CB 0.471 39.499 39.000 0.047 0.000 1.063 44 F HN 0.291 nan 8.300 nan 0.000 0.582 45 G N 2.722 111.616 108.800 0.156 0.000 2.359 45 G HA2 -0.266 3.694 3.960 0.000 0.000 0.298 45 G HA3 -0.266 3.694 3.960 0.000 0.000 0.298 45 G C 0.016 174.988 174.900 0.119 0.000 1.030 45 G CA 0.638 45.802 45.100 0.107 0.000 1.149 45 G HN 0.542 nan 8.290 nan 0.000 0.512 46 I N -3.197 117.456 120.570 0.138 0.000 3.145 46 I HA 0.850 5.020 4.170 0.000 0.000 0.313 46 I C 0.447 176.620 176.117 0.093 0.000 1.122 46 I CA -1.123 60.246 61.300 0.116 0.000 0.987 46 I CB 1.824 39.907 38.000 0.137 0.000 1.236 46 I HN 0.177 nan 8.210 nan 0.000 0.453 47 S N 1.135 116.879 115.700 0.073 0.000 2.549 47 S HA 0.238 4.708 4.470 0.000 0.000 0.286 47 S C 1.397 176.039 174.600 0.069 0.000 1.314 47 S CA 0.624 58.859 58.200 0.059 0.000 1.062 47 S CB 1.026 64.253 63.200 0.045 0.000 0.865 47 S HN 0.871 nan 8.310 nan 0.000 0.498 48 R N 4.396 124.931 120.500 0.058 0.000 2.152 48 R HA -0.030 4.310 4.340 0.000 0.000 0.232 48 R C 2.027 178.358 176.300 0.053 0.000 1.117 48 R CA 1.963 58.100 56.100 0.061 0.000 0.981 48 R CB -1.106 29.221 30.300 0.045 0.000 0.870 48 R HN 0.822 nan 8.270 nan 0.000 0.451 49 M N 0.702 120.324 119.600 0.038 0.000 2.296 49 M HA -0.036 4.444 4.480 0.000 0.000 0.265 49 M C 1.981 178.295 176.300 0.023 0.000 1.064 49 M CA 1.812 57.125 55.300 0.023 0.000 1.109 49 M CB -0.927 31.679 32.600 0.011 0.000 1.396 49 M HN 0.372 nan 8.290 nan 0.000 0.430 50 T N 0.710 115.291 114.554 0.044 0.000 2.812 50 T HA -0.025 4.325 4.350 0.000 0.000 0.264 50 T C 2.110 176.856 174.700 0.077 0.000 1.042 50 T CA 0.972 63.111 62.100 0.065 0.000 1.140 50 T CB -0.148 68.772 68.868 0.085 0.000 0.870 50 T HN 0.134 nan 8.240 nan 0.000 0.445 51 V N 1.644 121.603 119.914 0.076 0.000 2.343 51 V HA -0.177 3.943 4.120 0.000 0.000 0.247 51 V C 2.597 178.719 176.094 0.047 0.000 1.051 51 V CA 1.749 64.087 62.300 0.064 0.000 1.036 51 V CB -0.616 31.278 31.823 0.118 0.000 0.654 51 V HN 0.357 nan 8.190 nan 0.000 0.451 52 R N -0.201 120.326 120.500 0.046 0.000 2.091 52 R HA -0.250 4.090 4.340 0.000 0.000 0.238 52 R C 2.456 178.765 176.300 0.014 0.000 1.136 52 R CA 2.160 58.278 56.100 0.029 0.000 0.959 52 R CB -0.309 30.003 30.300 0.020 0.000 0.856 52 R HN 0.621 nan 8.270 nan 0.000 0.437 53 Q N -0.356 119.444 119.800 0.000 0.000 2.061 53 Q HA -0.194 4.147 4.340 0.000 0.000 0.204 53 Q C 1.933 177.958 176.000 0.041 0.000 0.984 53 Q CA 1.911 57.688 55.803 -0.043 0.000 0.846 53 Q CB -0.144 28.503 28.738 -0.152 0.000 0.902 53 Q HN 0.492 nan 8.270 nan 0.000 0.421 54 A N 0.615 123.503 122.820 0.114 0.000 1.858 54 A HA -0.170 4.150 4.320 0.000 0.000 0.216 54 A C 2.045 179.655 177.584 0.044 0.000 1.190 54 A CA 1.326 53.440 52.037 0.130 0.000 0.617 54 A CB -0.795 18.230 19.000 0.042 0.000 0.827 54 A HN 0.437 nan 8.150 nan 0.000 0.443 55 L N -0.644 120.587 121.223 0.013 0.000 2.056 55 L HA -0.149 4.192 4.340 0.000 0.000 0.207 55 L C 2.944 179.826 176.870 0.019 0.000 1.078 55 L CA 1.517 56.361 54.840 0.007 0.000 0.749 55 L CB -0.509 41.560 42.059 0.017 0.000 0.901 55 L HN 0.533 nan 8.230 nan 0.000 0.433 56 S N 0.259 115.972 115.700 0.022 0.000 2.368 56 S HA -0.183 4.288 4.470 0.000 0.000 0.225 56 S C 1.845 176.461 174.600 0.027 0.000 1.030 56 S CA 1.609 59.822 58.200 0.022 0.000 0.999 56 S CB -0.223 62.983 63.200 0.009 0.000 0.844 56 S HN 0.413 nan 8.310 nan 0.000 0.459 57 N N 1.465 120.185 118.700 0.034 0.000 2.104 57 N HA -0.009 4.731 4.740 0.000 0.000 0.190 57 N C 1.701 177.234 175.510 0.038 0.000 1.024 57 N CA 1.336 54.414 53.050 0.047 0.000 0.853 57 N CB -0.633 37.911 38.487 0.096 0.000 1.008 57 N HN 0.432 nan 8.380 nan 0.000 0.424 58 L N -0.119 121.121 121.223 0.028 0.000 2.109 58 L HA -0.063 4.277 4.340 0.000 0.000 0.207 58 L C 2.144 179.035 176.870 0.035 0.000 1.086 58 L CA 0.435 55.286 54.840 0.018 0.000 0.760 58 L CB -0.313 41.745 42.059 -0.001 0.000 0.910 58 L HN -0.030 nan 8.230 nan 0.000 0.437 59 V N 0.321 120.261 119.914 0.042 0.000 2.255 59 V HA -0.290 3.830 4.120 0.000 0.000 0.247 59 V C 2.151 178.281 176.094 0.061 0.000 1.051 59 V CA 1.996 64.335 62.300 0.064 0.000 1.018 59 V CB -0.667 31.195 31.823 0.065 0.000 0.641 59 V HN 0.510 nan 8.190 nan 0.000 0.445 60 N N 0.008 118.736 118.700 0.047 0.000 2.289 60 N HA -0.162 4.579 4.740 0.000 0.000 0.184 60 N C 1.722 177.255 175.510 0.039 0.000 1.016 60 N CA 1.077 54.152 53.050 0.041 0.000 0.872 60 N CB -0.268 38.238 38.487 0.032 0.000 0.973 60 N HN 0.602 nan 8.380 nan 0.000 0.433 61 E N -0.544 119.678 120.200 0.038 0.000 2.481 61 E HA 0.078 4.429 4.350 0.000 0.000 0.195 61 E C 0.738 177.362 176.600 0.039 0.000 1.047 61 E CA 0.235 56.655 56.400 0.033 0.000 0.867 61 E CB 0.077 29.791 29.700 0.024 0.000 0.858 61 E HN 0.412 nan 8.360 nan 0.000 0.513 62 G N 0.826 109.658 108.800 0.053 0.000 2.179 62 G HA2 -0.245 3.715 3.960 0.000 0.000 0.260 62 G HA3 -0.245 3.715 3.960 0.000 0.000 0.260 62 G C 0.784 175.732 174.900 0.079 0.000 0.977 62 G CA 0.194 45.335 45.100 0.068 0.000 0.641 62 G HN 0.187 nan 8.290 nan 0.000 0.533 63 L N -0.513 120.747 121.223 0.062 0.000 2.240 63 L HA 0.458 4.798 4.340 0.000 0.000 0.211 63 L C 1.627 178.542 176.870 0.074 0.000 1.106 63 L CA 1.183 56.057 54.840 0.056 0.000 0.793 63 L CB -0.667 41.407 42.059 0.024 0.000 0.927 63 L HN 0.423 nan 8.230 nan 0.000 0.446 64 L N -2.040 119.232 121.223 0.081 0.000 2.309 64 L HA 0.384 4.724 4.340 0.000 0.000 0.261 64 L C -0.813 176.155 176.870 0.163 0.000 1.021 64 L CA -1.068 53.809 54.840 0.062 0.000 0.823 64 L CB 2.076 44.137 42.059 0.003 0.000 1.366 64 L HN 0.001 nan 8.230 nan 0.000 0.423 65 Y N -0.822 119.550 120.300 0.121 0.000 2.605 65 Y HA 0.781 5.331 4.550 0.000 0.000 0.343 65 Y C -0.878 175.134 175.900 0.186 0.000 1.036 65 Y CA -1.303 56.874 58.100 0.127 0.000 1.065 65 Y CB 1.481 40.004 38.460 0.106 0.000 1.288 65 Y HN 0.433 nan 8.280 nan 0.000 0.481 66 R N 2.201 122.902 120.500 0.334 0.000 2.599 66 R HA 0.658 4.999 4.340 0.000 0.000 0.295 66 R C -1.981 174.513 176.300 0.324 0.000 0.963 66 R CA -0.792 55.456 56.100 0.247 0.000 0.883 66 R CB 1.364 31.743 30.300 0.132 0.000 1.171 66 R HN 0.946 nan 8.270 nan 0.000 0.450 67 L N 3.832 125.265 121.223 0.351 0.000 2.298 67 L HA 0.392 4.732 4.340 0.000 0.000 0.284 67 L C 0.396 177.374 176.870 0.180 0.000 1.013 67 L CA -0.804 54.201 54.840 0.276 0.000 0.824 67 L CB 1.417 43.676 42.059 0.334 0.000 1.221 67 L HN 0.745 nan 8.230 nan 0.000 0.418 68 K N 2.280 122.752 120.400 0.120 0.000 2.440 68 K HA 0.297 4.617 4.320 0.000 0.000 0.275 68 K C 1.192 177.837 176.600 0.075 0.000 1.082 68 K CA 0.616 56.952 56.287 0.082 0.000 1.135 68 K CB -0.635 31.901 32.500 0.060 0.000 0.864 68 K HN 1.047 nan 8.250 nan 0.000 0.479 69 G N -0.108 108.729 108.800 0.061 0.000 2.153 69 G HA2 0.004 3.965 3.960 0.000 0.000 0.252 69 G HA3 0.004 3.965 3.960 0.000 0.000 0.252 69 G C 0.734 175.671 174.900 0.061 0.000 0.994 69 G CA 1.171 46.300 45.100 0.049 0.000 0.698 69 G HN 2.038 nan 8.290 nan 0.000 0.521 70 R N -0.941 119.613 120.500 0.090 0.000 2.519 70 R HA 0.758 5.098 4.340 0.000 0.000 0.375 70 R C 1.945 178.303 176.300 0.098 0.000 0.926 70 R CA 1.475 57.653 56.100 0.129 0.000 1.166 70 R CB -0.278 30.144 30.300 0.203 0.000 1.626 70 R HN 2.502 nan 8.270 nan 0.000 0.529 71 G N -0.789 108.008 108.800 -0.006 0.000 2.610 71 G HA2 -0.009 3.952 3.960 0.000 0.000 0.304 71 G HA3 -0.009 3.952 3.960 0.000 0.000 0.304 71 G C -0.304 174.397 174.900 -0.332 0.000 1.309 71 G CA -0.204 44.767 45.100 -0.214 0.000 0.906 71 G HN 0.787 nan 8.290 nan 0.000 0.521 72 T N 0.468 114.702 114.554 -0.535 0.000 2.855 72 T HA 0.743 5.093 4.350 0.000 0.000 0.281 72 T C -0.736 173.483 174.700 -0.802 0.000 1.007 72 T CA -0.027 61.808 62.100 -0.443 0.000 1.009 72 T CB 1.235 69.990 68.868 -0.188 0.000 0.983 72 T HN 0.572 nan 8.240 nan 0.000 0.455 73 F N 0.169 119.872 119.950 -0.412 0.000 2.603 73 F HA 0.572 5.099 4.527 -0.000 0.000 0.317 73 F C -0.160 175.328 175.800 -0.521 0.000 1.066 73 F CA -1.358 56.321 58.000 -0.535 0.000 0.941 73 F CB 1.287 39.790 39.000 -0.829 0.000 1.291 73 F HN 0.177 nan 8.300 nan 0.000 0.472 74 V N 1.429 121.299 119.914 -0.074 0.000 2.555 74 V HA 0.229 4.349 4.120 0.000 0.000 0.286 74 V C -0.073 176.093 176.094 0.120 0.000 1.044 74 V CA -0.515 61.788 62.300 0.006 0.000 1.026 74 V CB 0.885 32.736 31.823 0.047 0.000 0.981 74 V HN 0.760 nan 8.190 nan 0.000 0.480 75 S N 3.348 119.170 115.700 0.203 0.000 2.537 75 S HA 0.507 4.977 4.470 0.000 0.000 0.275 75 S C 0.501 175.209 174.600 0.180 0.000 1.272 75 S CA -0.639 57.763 58.200 0.338 0.000 1.050 75 S CB 0.995 64.370 63.200 0.292 0.000 0.961 75 S HN 0.916 nan 8.310 nan 0.000 0.496 76 K N 3.711 124.202 120.400 0.152 0.000 2.412 76 K HA 0.385 4.705 4.320 0.000 0.000 0.281 76 K C -1.837 174.792 176.600 0.048 0.000 1.027 76 K CA -1.333 54.999 56.287 0.075 0.000 0.989 76 K CB -1.252 31.274 32.500 0.045 0.000 0.935 76 K HN 0.591 nan 8.250 nan 0.000 0.475 77 P HA 0.267 nan 4.420 nan 0.000 0.279 77 P C -1.009 176.294 177.300 0.006 0.000 1.282 77 P CA -0.513 62.598 63.100 0.019 0.000 0.788 77 P CB 0.648 32.355 31.700 0.010 0.000 1.139 78 K N 1.168 121.568 120.400 0.001 0.000 2.425 78 K HA 0.323 4.643 4.320 0.000 0.000 0.259 78 K C -0.023 176.571 176.600 -0.010 0.000 0.978 78 K CA -0.471 55.813 56.287 -0.005 0.000 0.883 78 K CB 0.675 33.174 32.500 -0.000 0.000 1.110 78 K HN 0.257 nan 8.250 nan 0.000 0.436 79 M N 2.192 121.781 119.600 -0.018 0.000 2.279 79 M HA 0.044 4.524 4.480 0.000 0.000 0.299 79 M C 1.349 177.626 176.300 -0.038 0.000 0.970 79 M CA 0.215 55.500 55.300 -0.025 0.000 1.065 79 M CB -0.046 32.541 32.600 -0.022 0.000 1.669 79 M HN 0.737 nan 8.290 nan 0.000 0.582 80 E N 1.261 121.439 120.200 -0.038 0.000 2.049 80 E HA -0.299 4.051 4.350 0.000 0.000 0.198 80 E C 1.874 178.454 176.600 -0.033 0.000 1.007 80 E CA 1.990 58.361 56.400 -0.049 0.000 0.809 80 E CB 0.205 29.883 29.700 -0.036 0.000 0.749 80 E HN 0.367 nan 8.360 nan 0.000 0.450 81 Q N 0.062 119.861 119.800 -0.002 0.000 2.119 81 Q HA -0.086 4.254 4.340 0.000 0.000 0.201 81 Q C 1.761 177.782 176.000 0.035 0.000 0.972 81 Q CA 1.765 57.589 55.803 0.035 0.000 0.847 81 Q CB -0.281 28.489 28.738 0.053 0.000 0.903 81 Q HN 0.355 nan 8.270 nan 0.000 0.433 82 A N -0.271 122.547 122.820 -0.004 0.000 1.873 82 A HA -0.080 4.240 4.320 0.000 0.000 0.215 82 A C 1.913 179.426 177.584 -0.118 0.000 1.186 82 A CA 1.439 53.459 52.037 -0.029 0.000 0.616 82 A CB -0.486 18.488 19.000 -0.043 0.000 0.823 82 A HN 0.424 nan 8.150 nan 0.000 0.442 83 L N -1.974 119.150 121.223 -0.164 0.000 2.298 83 L HA 0.055 4.396 4.340 0.000 0.000 0.209 83 L C 2.364 178.875 176.870 -0.598 0.000 1.084 83 L CA 0.566 55.239 54.840 -0.279 0.000 0.816 83 L CB -0.162 41.927 42.059 0.049 0.000 0.967 83 L HN 0.323 nan 8.230 nan 0.000 0.460 84 Q N -0.399 119.213 119.800 -0.315 0.000 2.280 84 Q HA 0.221 4.561 4.340 0.000 0.000 0.228 84 Q C 0.905 176.952 176.000 0.078 0.000 0.857 84 Q CA 0.441 56.145 55.803 -0.165 0.000 0.939 84 Q CB 1.588 30.253 28.738 -0.122 0.000 1.114 84 Q HN 0.456 nan 8.270 nan 0.000 0.514 85 G N 0.564 109.446 108.800 0.137 0.000 3.247 85 G HA2 0.517 4.477 3.960 0.000 0.000 0.163 85 G HA3 0.517 4.477 3.960 0.000 0.000 0.163 85 G C -1.391 173.714 174.900 0.342 0.000 1.206 85 G CA -0.265 44.972 45.100 0.229 0.000 0.918 85 G HN 0.090 nan 8.290 nan 0.000 0.625 86 L N 1.050 122.417 121.223 0.239 0.000 2.476 86 L HA 0.657 4.997 4.340 0.000 0.000 0.269 86 L C -0.139 176.878 176.870 0.244 0.000 0.965 86 L CA -0.301 54.687 54.840 0.246 0.000 0.845 86 L CB 1.837 44.038 42.059 0.237 0.000 1.259 86 L HN 0.771 nan 8.230 nan 0.000 0.403 87 T N 0.746 115.436 114.554 0.226 0.000 2.918 87 T HA 0.757 5.107 4.350 0.000 0.000 0.286 87 T C 0.217 175.009 174.700 0.154 0.000 1.026 87 T CA -0.178 62.033 62.100 0.184 0.000 1.031 87 T CB 1.359 70.291 68.868 0.107 0.000 1.046 87 T HN 0.816 nan 8.240 nan 0.000 0.479 88 S N 1.629 117.361 115.700 0.054 0.000 2.608 88 S HA 0.261 4.732 4.470 0.000 0.000 0.261 88 S C 0.891 175.468 174.600 -0.037 0.000 1.314 88 S CA -0.818 57.219 58.200 -0.272 0.000 0.992 88 S CB -0.051 62.987 63.200 -0.270 0.000 0.935 88 S HN 0.710 nan 8.310 nan 0.000 0.564 89 F N 1.570 121.439 119.950 -0.135 0.000 2.120 89 F HA -0.144 4.383 4.527 0.000 0.000 0.300 89 F C 2.433 178.243 175.800 0.017 0.000 1.095 89 F CA 2.296 60.293 58.000 -0.005 0.000 1.249 89 F CB -1.091 37.897 39.000 -0.020 0.000 0.995 89 F HN 0.679 nan 8.300 nan 0.000 0.480 90 T N 0.167 114.762 114.554 0.068 0.000 2.684 90 T HA -0.223 4.127 4.350 0.000 0.000 0.267 90 T C 1.687 176.344 174.700 -0.070 0.000 1.036 90 T CA 1.972 64.078 62.100 0.010 0.000 1.148 90 T CB -0.361 68.568 68.868 0.102 0.000 0.863 90 T HN 0.416 nan 8.240 nan 0.000 0.436 91 E N 0.580 120.766 120.200 -0.024 0.000 2.106 91 E HA -0.127 4.223 4.350 0.000 0.000 0.192 91 E C 2.110 178.681 176.600 -0.049 0.000 0.984 91 E CA 0.892 57.285 56.400 -0.011 0.000 0.806 91 E CB -0.137 29.587 29.700 0.042 0.000 0.750 91 E HN 0.329 nan 8.360 nan 0.000 0.458 92 D N 0.523 120.878 120.400 -0.076 0.000 2.106 92 D HA -0.190 4.450 4.640 0.000 0.000 0.191 92 D C 1.851 178.069 176.300 -0.138 0.000 0.997 92 D CA 1.249 55.204 54.000 -0.076 0.000 0.834 92 D CB 0.066 40.847 40.800 -0.031 0.000 0.956 92 D HN -0.010 nan 8.370 nan 0.000 0.448 93 M N 0.437 119.852 119.600 -0.308 0.000 2.108 93 M HA -0.113 4.367 4.480 0.000 0.000 0.261 93 M C 2.075 178.302 176.300 -0.121 0.000 1.066 93 M CA 1.351 56.493 55.300 -0.263 0.000 1.107 93 M CB -0.896 31.443 32.600 -0.435 0.000 1.356 93 M HN 0.092 nan 8.290 nan 0.000 0.406 94 K N 0.218 120.560 120.400 -0.097 0.000 2.097 94 K HA -0.112 4.208 4.320 0.000 0.000 0.206 94 K C 2.054 178.635 176.600 -0.031 0.000 1.049 94 K CA 1.792 58.053 56.287 -0.044 0.000 0.933 94 K CB -0.442 32.044 32.500 -0.024 0.000 0.717 94 K HN 0.448 nan 8.250 nan 0.000 0.442 95 S N 1.211 116.890 115.700 -0.036 0.000 2.419 95 S HA -0.124 4.346 4.470 0.000 0.000 0.233 95 S C 1.734 176.316 174.600 -0.030 0.000 1.016 95 S CA 0.787 58.970 58.200 -0.028 0.000 0.974 95 S CB -0.143 63.040 63.200 -0.030 0.000 0.786 95 S HN 0.272 nan 8.310 nan 0.000 0.492 96 R N 0.562 121.041 120.500 -0.036 0.000 2.334 96 R HA 0.333 4.673 4.340 0.000 0.000 0.216 96 R C 1.349 177.637 176.300 -0.021 0.000 0.905 96 R CA 0.350 56.432 56.100 -0.030 0.000 1.064 96 R CB -0.068 30.216 30.300 -0.027 0.000 1.046 96 R HN 0.530 nan 8.270 nan 0.000 0.508 97 G N 1.509 110.297 108.800 -0.019 0.000 2.176 97 G HA2 -0.295 3.665 3.960 0.000 0.000 0.252 97 G HA3 -0.295 3.665 3.960 0.000 0.000 0.252 97 G C 0.042 174.930 174.900 -0.020 0.000 1.024 97 G CA 0.214 45.306 45.100 -0.013 0.000 0.755 97 G HN 0.174 nan 8.290 nan 0.000 0.507 98 M N 0.228 119.812 119.600 -0.026 0.000 2.578 98 M HA 0.458 4.938 4.480 0.000 0.000 0.321 98 M C 0.056 176.340 176.300 -0.025 0.000 1.182 98 M CA -0.515 54.770 55.300 -0.024 0.000 0.965 98 M CB 1.963 34.552 32.600 -0.018 0.000 1.694 98 M HN 0.026 nan 8.290 nan 0.000 0.461 99 T N 3.416 117.965 114.554 -0.008 0.000 2.738 99 T HA 0.402 4.752 4.350 0.000 0.000 0.298 99 T C -2.442 172.286 174.700 0.047 0.000 0.962 99 T CA -1.211 60.896 62.100 0.011 0.000 0.972 99 T CB 0.185 69.061 68.868 0.013 0.000 0.928 99 T HN 0.346 nan 8.240 nan 0.000 0.474 100 P HA 0.570 nan 4.420 nan 0.000 0.282 100 P C -0.062 177.348 177.300 0.184 0.000 1.249 100 P CA -0.198 62.995 63.100 0.157 0.000 0.806 100 P CB 1.390 33.153 31.700 0.106 0.000 0.984 101 G N -0.051 108.892 108.800 0.239 0.000 2.687 101 G HA2 0.622 4.582 3.960 0.000 0.000 0.291 101 G HA3 0.622 4.582 3.960 0.000 0.000 0.291 101 G C -1.693 173.257 174.900 0.082 0.000 1.420 101 G CA -0.569 44.614 45.100 0.138 0.000 0.796 101 G HN 0.427 nan 8.290 nan 0.000 0.485 102 S N -1.132 114.585 115.700 0.028 0.000 2.533 102 S HA 0.681 5.151 4.470 0.000 0.000 0.271 102 S C -0.793 173.798 174.600 -0.015 0.000 1.143 102 S CA -0.752 57.428 58.200 -0.033 0.000 0.891 102 S CB 2.324 65.506 63.200 -0.029 0.000 1.105 102 S HN 0.856 nan 8.310 nan 0.000 0.468 103 R N 1.982 122.454 120.500 -0.046 0.000 2.561 103 R HA 0.632 4.972 4.340 0.000 0.000 0.297 103 R C -1.497 174.769 176.300 -0.057 0.000 0.969 103 R CA -0.778 55.303 56.100 -0.031 0.000 0.879 103 R CB 0.838 31.118 30.300 -0.033 0.000 1.178 103 R HN 0.553 nan 8.270 nan 0.000 0.445 104 L N 5.505 126.704 121.223 -0.041 0.000 2.367 104 L HA 0.169 4.509 4.340 0.000 0.000 0.275 104 L C 0.189 177.007 176.870 -0.088 0.000 1.129 104 L CA 0.178 54.958 54.840 -0.100 0.000 0.839 104 L CB 0.886 42.879 42.059 -0.109 0.000 1.133 104 L HN 0.822 nan 8.230 nan 0.000 0.453 105 I N 2.180 122.683 120.570 -0.112 0.000 3.039 105 I HA 0.255 4.425 4.170 0.000 0.000 0.270 105 I C 0.092 176.160 176.117 -0.083 0.000 1.150 105 I CA 0.567 61.815 61.300 -0.087 0.000 1.448 105 I CB -0.528 37.417 38.000 -0.091 0.000 1.197 105 I HN 0.710 nan 8.210 nan 0.000 0.450 106 D N -1.001 119.333 120.400 -0.111 0.000 2.803 106 D HA 0.269 4.909 4.640 0.000 0.000 0.218 106 D C -1.522 174.712 176.300 -0.109 0.000 1.245 106 D CA -0.359 53.585 54.000 -0.093 0.000 0.821 106 D CB 1.744 42.490 40.800 -0.089 0.000 1.626 106 D HN -0.024 nan 8.370 nan 0.000 0.487 107 Y N 2.452 122.633 120.300 -0.198 0.000 2.361 107 Y HA 0.560 5.111 4.550 0.001 0.000 0.337 107 Y C -1.323 174.536 175.900 -0.069 0.000 0.965 107 Y CA -0.352 57.627 58.100 -0.201 0.000 1.091 107 Y CB 1.431 39.733 38.460 -0.262 0.000 1.182 107 Y HN 0.347 nan 8.280 nan 0.000 0.450 108 Q N 5.455 124.705 119.800 -0.917 0.000 2.359 108 Q HA 0.408 4.749 4.340 0.000 0.000 0.274 108 Q C -2.035 173.490 176.000 -0.791 0.000 1.074 108 Q CA -1.288 54.089 55.803 -0.712 0.000 0.810 108 Q CB 3.164 31.707 28.738 -0.325 0.000 1.342 108 Q HN 0.697 nan 8.270 nan 0.000 0.427 109 L N 4.379 125.308 121.223 -0.489 0.000 2.264 109 L HA 0.524 4.864 4.340 0.000 0.000 0.287 109 L C -0.953 175.828 176.870 -0.149 0.000 1.039 109 L CA -0.255 54.448 54.840 -0.228 0.000 0.829 109 L CB 0.546 42.567 42.059 -0.064 0.000 1.211 109 L HN 0.616 nan 8.230 nan 0.000 0.427 110 I N 0.082 120.590 120.570 -0.103 0.000 2.822 110 I HA 0.623 4.793 4.170 0.000 0.000 0.312 110 I C -0.476 175.628 176.117 -0.022 0.000 1.011 110 I CA -0.826 60.442 61.300 -0.053 0.000 1.105 110 I CB 1.475 39.464 38.000 -0.018 0.000 1.291 110 I HN 0.390 nan 8.210 nan 0.000 0.474 111 D N 2.369 122.763 120.400 -0.009 0.000 2.302 111 D HA 0.261 4.901 4.640 0.000 0.000 0.248 111 D C -0.086 176.249 176.300 0.058 0.000 1.094 111 D CA 0.201 54.205 54.000 0.008 0.000 0.897 111 D CB 1.152 41.950 40.800 -0.004 0.000 1.200 111 D HN 0.773 nan 8.370 nan 0.000 0.429 112 S N 1.171 116.926 115.700 0.091 0.000 2.560 112 S HA 0.283 4.753 4.470 0.000 0.000 0.284 112 S C 0.244 174.981 174.600 0.229 0.000 1.327 112 S CA -0.671 57.628 58.200 0.165 0.000 1.055 112 S CB 0.622 63.968 63.200 0.243 0.000 0.868 112 S HN 0.471 nan 8.310 nan 0.000 0.506 113 T N -1.384 113.215 114.554 0.074 0.000 2.952 113 T HA 0.720 5.070 4.350 0.000 0.000 0.286 113 T C 1.300 175.799 174.700 -0.334 0.000 1.024 113 T CA -0.251 61.819 62.100 -0.050 0.000 1.029 113 T CB 0.978 69.812 68.868 -0.056 0.000 1.094 113 T HN 0.837 nan 8.240 nan 0.000 0.515 114 E N 0.313 120.216 120.200 -0.494 0.000 2.118 114 E HA -0.189 4.161 4.350 0.000 0.000 0.195 114 E C 1.820 178.267 176.600 -0.255 0.000 0.992 114 E CA 2.057 58.170 56.400 -0.478 0.000 0.804 114 E CB -0.978 28.527 29.700 -0.325 0.000 0.741 114 E HN 0.977 nan 8.360 nan 0.000 0.458 115 E N -0.318 119.768 120.200 -0.190 0.000 2.047 115 E HA -0.083 4.267 4.350 0.000 0.000 0.191 115 E C 2.219 178.709 176.600 -0.183 0.000 0.987 115 E CA 1.051 57.356 56.400 -0.159 0.000 0.799 115 E CB -0.224 29.396 29.700 -0.133 0.000 0.752 115 E HN 0.520 nan 8.360 nan 0.000 0.449 116 L N 0.419 121.531 121.223 -0.185 0.000 2.056 116 L HA -0.106 4.234 4.340 0.000 0.000 0.207 116 L C 2.675 179.464 176.870 -0.136 0.000 1.078 116 L CA 0.939 55.661 54.840 -0.197 0.000 0.749 116 L CB -0.465 41.494 42.059 -0.166 0.000 0.901 116 L HN 0.301 nan 8.230 nan 0.000 0.433 117 A N 0.071 122.824 122.820 -0.111 0.000 1.892 117 A HA -0.270 4.050 4.320 0.000 0.000 0.218 117 A C 2.501 180.043 177.584 -0.071 0.000 1.188 117 A CA 2.009 54.006 52.037 -0.066 0.000 0.631 117 A CB -0.797 18.147 19.000 -0.093 0.000 0.822 117 A HN 0.439 nan 8.150 nan 0.000 0.447 118 A N -0.293 122.464 122.820 -0.105 0.000 1.902 118 A HA -0.090 4.230 4.320 0.000 0.000 0.217 118 A C 2.160 179.697 177.584 -0.079 0.000 1.181 118 A CA 1.593 53.580 52.037 -0.082 0.000 0.623 118 A CB -0.590 18.354 19.000 -0.093 0.000 0.818 118 A HN 0.511 nan 8.150 nan 0.000 0.443 119 I N -0.657 119.831 120.570 -0.135 0.000 2.202 119 I HA -0.220 3.950 4.170 0.000 0.000 0.242 119 I C 2.163 178.214 176.117 -0.111 0.000 1.091 119 I CA 1.178 62.376 61.300 -0.171 0.000 1.368 119 I CB -0.204 37.567 38.000 -0.381 0.000 1.058 119 I HN 0.258 nan 8.210 nan 0.000 0.410 120 L N 0.134 121.299 121.223 -0.097 0.000 2.418 120 L HA 0.144 4.484 4.340 0.000 0.000 0.218 120 L C 1.584 178.451 176.870 -0.004 0.000 1.125 120 L CA 0.586 55.392 54.840 -0.056 0.000 0.835 120 L CB -0.523 41.522 42.059 -0.022 0.000 0.953 120 L HN 0.470 nan 8.230 nan 0.000 0.454 121 G N 0.554 109.357 108.800 0.004 0.000 2.225 121 G HA2 -0.323 3.637 3.960 0.000 0.000 0.267 121 G HA3 -0.323 3.637 3.960 0.000 0.000 0.267 121 G C 0.435 175.363 174.900 0.046 0.000 1.024 121 G CA 0.325 45.445 45.100 0.033 0.000 0.784 121 G HN 0.501 nan 8.290 nan 0.000 0.507 122 C N -0.784 118.542 119.300 0.044 0.000 2.411 122 C HA 0.932 5.392 4.460 0.000 0.000 0.358 122 C C 1.565 176.600 174.990 0.075 0.000 1.349 122 C CA -0.437 58.621 59.018 0.066 0.000 2.326 122 C CB 0.815 28.602 27.740 0.077 0.000 2.166 122 C HN 1.316 nan 8.230 nan 0.000 0.609 123 G N -0.382 108.469 108.800 0.085 0.000 2.527 123 G HA2 0.470 4.430 3.960 0.000 0.000 0.248 123 G HA3 0.470 4.430 3.960 0.000 0.000 0.248 123 G C -1.077 173.905 174.900 0.136 0.000 1.231 123 G CA 0.094 45.248 45.100 0.090 0.000 0.838 123 G HN 1.145 nan 8.290 nan 0.000 0.570 124 H N 1.245 120.322 119.070 0.012 0.000 2.782 124 H HA 0.515 5.072 4.556 0.000 0.000 0.347 124 H C -2.012 173.317 175.328 0.002 0.000 1.038 124 H CA -1.321 54.729 56.048 0.004 0.000 1.255 124 H CB 1.626 31.387 29.762 -0.002 0.000 1.623 124 H HN 0.509 nan 8.280 nan 0.000 0.525 125 P HA 0.388 nan 4.420 nan 0.000 0.274 125 P C -1.009 176.223 177.300 -0.113 0.000 1.237 125 P CA -0.491 62.350 63.100 -0.430 0.000 0.793 125 P CB 1.521 32.996 31.700 -0.375 0.000 0.977 126 S N -0.481 115.199 115.700 -0.034 0.000 2.703 126 S HA 0.539 5.009 4.470 0.000 0.000 0.273 126 S C -0.884 173.716 174.600 0.001 0.000 1.178 126 S CA -0.868 57.333 58.200 0.002 0.000 0.838 126 S CB 0.887 64.118 63.200 0.053 0.000 1.178 126 S HN 0.352 nan 8.310 nan 0.000 0.494 127 S N 0.224 115.922 115.700 -0.004 0.000 2.475 127 S HA 0.709 5.180 4.470 0.000 0.000 0.298 127 S C -0.820 173.796 174.600 0.027 0.000 1.119 127 S CA -0.644 57.534 58.200 -0.037 0.000 1.085 127 S CB 0.338 63.434 63.200 -0.174 0.000 1.028 127 S HN 0.552 nan 8.310 nan 0.000 0.489 128 I N 3.285 123.866 120.570 0.018 0.000 2.466 128 I HA 0.284 4.454 4.170 0.000 0.000 0.289 128 I C -0.235 175.903 176.117 0.035 0.000 1.026 128 I CA -0.775 60.569 61.300 0.075 0.000 1.078 128 I CB 1.325 39.420 38.000 0.159 0.000 1.249 128 I HN 0.551 nan 8.210 nan 0.000 0.429 129 H N 5.915 125.111 119.070 0.211 0.000 2.848 129 H HA 0.184 4.740 4.556 0.000 0.000 0.341 129 H C -0.292 175.043 175.328 0.012 0.000 1.060 129 H CA 0.304 56.468 56.048 0.194 0.000 1.444 129 H CB 1.023 30.981 29.762 0.327 0.000 1.446 129 H HN 0.307 nan 8.280 nan 0.000 0.583 130 K N 4.531 124.910 120.400 -0.035 0.000 2.521 130 K HA 0.311 4.631 4.320 0.000 0.000 0.248 130 K C -0.832 175.678 176.600 -0.149 0.000 0.978 130 K CA -0.544 55.585 56.287 -0.263 0.000 0.947 130 K CB 0.443 32.725 32.500 -0.364 0.000 1.165 130 K HN 0.501 nan 8.250 nan 0.000 0.445 131 I N 3.062 123.582 120.570 -0.082 0.000 2.354 131 I HA 0.188 4.358 4.170 0.000 0.000 0.286 131 I C -0.141 175.892 176.117 -0.140 0.000 1.007 131 I CA -0.573 60.680 61.300 -0.078 0.000 1.167 131 I CB 1.866 39.854 38.000 -0.020 0.000 1.320 131 I HN 0.281 nan 8.210 nan 0.000 0.458 132 T N 6.416 120.869 114.554 -0.168 0.000 2.756 132 T HA 0.568 4.918 4.350 0.000 0.000 0.290 132 T C -0.131 174.469 174.700 -0.168 0.000 0.985 132 T CA -0.697 61.313 62.100 -0.150 0.000 0.955 132 T CB 0.706 69.499 68.868 -0.124 0.000 0.930 132 T HN 0.462 nan 8.240 nan 0.000 0.451 133 R N 1.388 121.788 120.500 -0.166 0.000 2.750 133 R HA 0.670 5.010 4.340 0.000 0.000 0.281 133 R C -0.981 175.202 176.300 -0.196 0.000 0.972 133 R CA -0.896 55.101 56.100 -0.172 0.000 0.912 133 R CB 1.764 31.963 30.300 -0.169 0.000 1.187 133 R HN 0.373 nan 8.270 nan 0.000 0.464 134 V N 3.599 123.407 119.914 -0.177 0.000 2.432 134 V HA 0.300 4.420 4.120 0.000 0.000 0.271 134 V C 0.052 175.986 176.094 -0.268 0.000 1.046 134 V CA -0.614 61.565 62.300 -0.203 0.000 0.945 134 V CB 0.753 32.495 31.823 -0.135 0.000 0.992 134 V HN 0.498 nan 8.190 nan 0.000 0.471 135 R N 5.176 125.416 120.500 -0.433 0.000 2.254 135 R HA 0.563 4.904 4.340 0.000 0.000 0.318 135 R C -0.820 175.287 176.300 -0.320 0.000 1.031 135 R CA -0.762 54.935 56.100 -0.671 0.000 0.905 135 R CB 0.930 30.263 30.300 -1.611 0.000 1.050 135 R HN 0.378 nan 8.270 nan 0.000 0.456 136 L N 1.273 122.461 121.223 -0.057 0.000 2.334 136 L HA 0.736 5.076 4.340 0.000 0.000 0.272 136 L C 0.236 177.285 176.870 0.298 0.000 1.020 136 L CA -1.161 53.743 54.840 0.107 0.000 0.812 136 L CB 1.390 43.489 42.059 0.066 0.000 1.264 136 L HN 0.677 nan 8.230 nan 0.000 0.439 137 A N 1.754 124.704 122.820 0.216 0.000 2.353 137 A HA 0.634 4.955 4.320 0.000 0.000 0.299 137 A C -0.039 177.602 177.584 0.095 0.000 1.089 137 A CA -0.470 51.661 52.037 0.157 0.000 0.736 137 A CB 0.484 19.570 19.000 0.143 0.000 1.195 137 A HN 0.800 nan 8.150 nan 0.000 0.447 138 N N 2.343 121.083 118.700 0.066 0.000 2.727 138 N HA -0.166 4.574 4.740 0.000 0.000 0.249 138 N C -0.371 175.194 175.510 0.092 0.000 1.048 138 N CA 1.585 54.660 53.050 0.042 0.000 0.714 138 N CB -0.916 37.572 38.487 0.001 0.000 0.959 138 N HN 0.828 nan 8.380 nan 0.000 0.544 139 D N -2.279 118.183 120.400 0.105 0.000 3.079 139 D HA -0.218 4.422 4.640 0.000 0.000 0.214 139 D C -0.128 176.218 176.300 0.076 0.000 1.145 139 D CA 1.143 55.206 54.000 0.105 0.000 0.958 139 D CB -1.123 39.773 40.800 0.160 0.000 1.117 139 D HN 0.575 nan 8.370 nan 0.000 0.416 140 I N 0.354 120.967 120.570 0.072 0.000 2.465 140 I HA 0.269 4.439 4.170 0.000 0.000 0.291 140 I C -2.306 173.838 176.117 0.046 0.000 1.014 140 I CA -2.082 59.249 61.300 0.053 0.000 1.093 140 I CB 2.184 40.218 38.000 0.057 0.000 1.267 140 I HN -0.379 nan 8.210 nan 0.000 0.431 141 P HA 0.006 nan 4.420 nan 0.000 0.262 141 P C 0.007 177.306 177.300 -0.001 0.000 1.182 141 P CA 0.165 63.255 63.100 -0.015 0.000 0.761 141 P CB 0.603 32.283 31.700 -0.033 0.000 0.795 142 M N 3.823 123.404 119.600 -0.030 0.000 2.669 142 M HA 0.439 4.920 4.480 0.000 0.000 0.248 142 M C -0.244 175.936 176.300 -0.201 0.000 1.382 142 M CA 0.799 56.097 55.300 -0.004 0.000 1.158 142 M CB 0.468 33.174 32.600 0.176 0.000 1.371 142 M HN 0.291 nan 8.290 nan 0.000 0.540 143 A N 0.161 122.746 122.820 -0.393 0.000 2.606 143 A HA 0.723 5.043 4.320 0.000 0.000 0.293 143 A C -1.480 175.846 177.584 -0.430 0.000 1.082 143 A CA -0.697 50.978 52.037 -0.605 0.000 0.685 143 A CB 1.027 19.221 19.000 -1.343 0.000 1.284 143 A HN 0.259 nan 8.150 nan 0.000 0.408 144 I N 1.313 121.686 120.570 -0.329 0.000 2.339 144 I HA 0.405 4.575 4.170 0.000 0.000 0.290 144 I C 0.039 176.021 176.117 -0.225 0.000 0.994 144 I CA -0.103 61.054 61.300 -0.239 0.000 1.191 144 I CB 1.633 39.544 38.000 -0.148 0.000 1.343 144 I HN 0.778 nan 8.210 nan 0.000 0.458 145 E N 5.353 125.420 120.200 -0.222 0.000 2.176 145 E HA 0.404 4.754 4.350 0.000 0.000 0.267 145 E C -1.314 175.215 176.600 -0.118 0.000 0.893 145 E CA -0.470 55.828 56.400 -0.170 0.000 0.761 145 E CB 1.832 31.406 29.700 -0.209 0.000 1.133 145 E HN 0.509 nan 8.360 nan 0.000 0.409 146 S N 3.251 118.908 115.700 -0.072 0.000 2.474 146 S HA 0.390 4.860 4.470 0.000 0.000 0.321 146 S C -1.134 173.458 174.600 -0.014 0.000 1.080 146 S CA -0.500 57.667 58.200 -0.055 0.000 1.106 146 S CB 1.333 64.521 63.200 -0.020 0.000 0.984 146 S HN 0.382 nan 8.310 nan 0.000 0.464 147 S N 3.667 119.340 115.700 -0.045 0.000 2.519 147 S HA 0.544 5.014 4.470 0.000 0.000 0.309 147 S C -1.582 173.017 174.600 -0.002 0.000 1.100 147 S CA -0.610 57.608 58.200 0.031 0.000 1.059 147 S CB 0.435 63.665 63.200 0.050 0.000 1.008 147 S HN 0.862 nan 8.310 nan 0.000 0.478 148 H N 3.243 122.376 119.070 0.105 0.000 2.481 148 H HA 0.621 5.177 4.556 0.000 0.000 0.333 148 H C -0.586 174.838 175.328 0.161 0.000 1.066 148 H CA -0.296 55.835 56.048 0.137 0.000 1.209 148 H CB 1.037 30.875 29.762 0.127 0.000 1.445 148 H HN 0.488 nan 8.280 nan 0.000 0.488 149 I N 4.843 125.603 120.570 0.317 0.000 2.512 149 I HA 0.266 4.436 4.170 0.000 0.000 0.287 149 I C -2.521 173.791 176.117 0.325 0.000 1.069 149 I CA -2.407 59.086 61.300 0.322 0.000 1.056 149 I CB 2.446 40.658 38.000 0.354 0.000 1.229 149 I HN 0.372 nan 8.210 nan 0.000 0.429 150 P HA -0.056 nan 4.420 nan 0.000 0.261 150 P C 0.538 177.982 177.300 0.240 0.000 1.183 150 P CA 0.265 63.491 63.100 0.209 0.000 0.761 150 P CB 0.300 32.104 31.700 0.174 0.000 0.785 151 F N 4.609 124.567 119.950 0.014 0.000 2.120 151 F HA -0.284 4.243 4.527 0.000 0.000 0.300 151 F C 1.641 177.522 175.800 0.135 0.000 1.095 151 F CA 1.880 59.855 58.000 -0.042 0.000 1.249 151 F CB -0.216 38.682 39.000 -0.170 0.000 0.995 151 F HN 0.318 nan 8.300 nan 0.000 0.480 152 E N 0.486 120.828 120.200 0.236 0.000 2.265 152 E HA -0.160 4.190 4.350 0.000 0.000 0.196 152 E C 1.959 178.662 176.600 0.172 0.000 0.996 152 E CA 1.318 57.836 56.400 0.198 0.000 0.832 152 E CB -0.451 29.371 29.700 0.205 0.000 0.756 152 E HN 0.486 nan 8.360 nan 0.000 0.491 153 L N -0.867 120.438 121.223 0.137 0.000 2.558 153 L HA 0.240 4.580 4.340 0.000 0.000 0.225 153 L C 1.602 178.496 176.870 0.038 0.000 1.128 153 L CA 0.555 55.483 54.840 0.148 0.000 0.868 153 L CB 0.121 42.275 42.059 0.157 0.000 1.006 153 L HN 0.170 nan 8.230 nan 0.000 0.454 154 A N -1.128 121.555 122.820 -0.227 0.000 2.295 154 A HA 0.538 4.858 4.320 0.000 0.000 0.193 154 A C 1.170 178.083 177.584 -1.120 0.000 1.512 154 A CA 0.511 52.190 52.037 -0.597 0.000 1.103 154 A CB 0.212 19.071 19.000 -0.235 0.000 1.331 154 A HN 0.330 nan 8.150 nan 0.000 0.501 155 G N 0.242 108.434 108.800 -1.014 0.000 2.601 155 G HA2 -0.236 3.724 3.960 0.000 0.000 0.252 155 G HA3 -0.236 3.724 3.960 0.000 0.000 0.252 155 G C -0.328 174.109 174.900 -0.772 0.000 1.294 155 G CA 0.084 44.613 45.100 -0.952 0.000 0.912 155 G HN 0.557 nan 8.290 nan 0.000 0.574 156 E N 0.104 120.138 120.200 -0.278 0.000 2.324 156 E HA 0.414 4.765 4.350 0.000 0.000 0.271 156 E C 0.285 176.739 176.600 -0.244 0.000 1.028 156 E CA -0.009 56.388 56.400 -0.005 0.000 0.890 156 E CB 0.517 30.299 29.700 0.135 0.000 1.004 156 E HN 0.396 nan 8.360 nan 0.000 0.431 157 L N 3.427 124.500 121.223 -0.250 0.000 2.330 157 L HA 0.454 4.794 4.340 0.000 0.000 0.271 157 L C -0.049 176.572 176.870 -0.416 0.000 1.013 157 L CA -0.812 53.719 54.840 -0.515 0.000 0.816 157 L CB 1.392 43.052 42.059 -0.666 0.000 1.287 157 L HN 0.635 nan 8.230 nan 0.000 0.435 158 N N -1.189 117.190 118.700 -0.536 0.000 3.243 158 N HA 0.153 4.893 4.740 0.000 0.000 0.280 158 N C 0.108 174.993 175.510 -1.043 0.000 1.545 158 N CA -0.816 51.850 53.050 -0.641 0.000 0.854 158 N CB 0.567 38.884 38.487 -0.283 0.000 1.612 158 N HN 0.362 nan 8.380 nan 0.000 0.577 159 E N -0.185 119.721 120.200 -0.490 0.000 2.187 159 E HA -0.208 4.142 4.350 0.000 0.000 0.199 159 E C 1.327 177.724 176.600 -0.337 0.000 1.004 159 E CA 2.218 58.467 56.400 -0.252 0.000 0.813 159 E CB -0.337 29.328 29.700 -0.059 0.000 0.736 159 E HN 0.608 nan 8.360 nan 0.000 0.468 160 S N -1.440 113.987 115.700 -0.455 0.000 2.423 160 S HA -0.172 4.298 4.470 0.000 0.000 0.231 160 S C 1.640 175.928 174.600 -0.520 0.000 1.014 160 S CA 1.250 59.182 58.200 -0.446 0.000 0.965 160 S CB -0.525 62.388 63.200 -0.479 0.000 0.785 160 S HN 0.479 nan 8.310 nan 0.000 0.495 161 H N 0.229 119.007 119.070 -0.486 0.000 2.403 161 H HA 0.220 4.776 4.556 0.000 0.000 0.298 161 H C 1.483 176.661 175.328 -0.251 0.000 1.059 161 H CA 1.454 57.230 56.048 -0.453 0.000 1.363 161 H CB -0.310 29.033 29.762 -0.698 0.000 1.410 161 H HN 0.410 nan 8.280 nan 0.000 0.528 162 F N 1.205 121.126 119.950 -0.047 0.000 2.234 162 F HA -0.108 4.419 4.527 0.001 0.000 0.299 162 F C 1.891 177.665 175.800 -0.043 0.000 1.087 162 F CA 0.822 58.790 58.000 -0.053 0.000 1.340 162 F CB -0.370 38.586 39.000 -0.074 0.000 1.031 162 F HN 0.231 nan 8.300 nan 0.000 0.500 163 Q N 0.340 120.192 119.800 0.087 0.000 2.360 163 Q HA 0.147 4.487 4.340 0.000 0.000 0.202 163 Q C 0.813 176.836 176.000 0.039 0.000 0.915 163 Q CA 0.456 56.289 55.803 0.050 0.000 0.943 163 Q CB 0.040 28.787 28.738 0.015 0.000 1.064 163 Q HN 0.489 nan 8.270 nan 0.000 0.511 164 S N -0.791 114.934 115.700 0.041 0.000 3.081 164 S HA 0.403 4.873 4.470 0.000 0.000 0.316 164 S C -0.141 174.519 174.600 0.099 0.000 1.089 164 S CA -0.790 57.446 58.200 0.060 0.000 0.897 164 S CB 1.336 64.555 63.200 0.032 0.000 1.358 164 S HN -0.013 nan 8.310 nan 0.000 0.678 165 S N -0.299 115.470 115.700 0.114 0.000 2.474 165 S HA 0.364 4.834 4.470 0.000 0.000 0.276 165 S C 0.950 175.661 174.600 0.185 0.000 1.227 165 S CA -0.770 57.518 58.200 0.147 0.000 1.050 165 S CB -0.818 62.471 63.200 0.149 0.000 0.939 165 S HN 0.541 nan 8.310 nan 0.000 0.490 166 I N 5.231 125.928 120.570 0.212 0.000 2.353 166 I HA -0.145 4.025 4.170 0.000 0.000 0.248 166 I C 1.542 177.876 176.117 0.362 0.000 1.119 166 I CA 1.157 62.621 61.300 0.274 0.000 1.417 166 I CB -0.304 37.862 38.000 0.277 0.000 1.078 166 I HN 0.803 nan 8.210 nan 0.000 0.421 167 Y N 0.721 121.116 120.300 0.159 0.000 2.151 167 Y HA -0.358 4.192 4.550 0.000 0.000 0.284 167 Y C 2.546 178.460 175.900 0.023 0.000 1.166 167 Y CA 0.970 59.131 58.100 0.101 0.000 1.163 167 Y CB -0.197 38.361 38.460 0.163 0.000 0.974 167 Y HN 0.242 nan 8.280 nan 0.000 0.511 168 D N -0.891 119.650 120.400 0.236 0.000 2.117 168 D HA -0.217 4.423 4.640 0.000 0.000 0.197 168 D C 1.820 178.184 176.300 0.107 0.000 0.987 168 D CA 1.629 55.712 54.000 0.138 0.000 0.829 168 D CB -0.226 40.654 40.800 0.134 0.000 0.961 168 D HN 0.429 nan 8.370 nan 0.000 0.460 169 H N 1.171 120.271 119.070 0.049 0.000 2.290 169 H HA -0.125 4.431 4.556 0.000 0.000 0.298 169 H C 2.125 177.429 175.328 -0.040 0.000 1.087 169 H CA 1.363 57.417 56.048 0.009 0.000 1.291 169 H CB -0.322 29.422 29.762 -0.031 0.000 1.369 169 H HN 0.030 nan 8.280 nan 0.000 0.492 170 I N 1.193 121.591 120.570 -0.285 0.000 2.118 170 I HA -0.251 3.920 4.170 0.000 0.000 0.241 170 I C 2.257 178.150 176.117 -0.373 0.000 1.070 170 I CA 1.655 62.678 61.300 -0.462 0.000 1.327 170 I CB -1.201 36.353 38.000 -0.743 0.000 1.034 170 I HN 0.506 nan 8.210 nan 0.000 0.405 171 E N 0.117 120.150 120.200 -0.279 0.000 2.110 171 E HA -0.211 4.139 4.350 0.000 0.000 0.193 171 E C 2.370 178.894 176.600 -0.128 0.000 0.988 171 E CA 0.995 57.285 56.400 -0.184 0.000 0.804 171 E CB -0.079 29.555 29.700 -0.110 0.000 0.745 171 E HN 0.472 nan 8.360 nan 0.000 0.458 172 R N -0.400 120.039 120.500 -0.102 0.000 2.075 172 R HA -0.083 4.257 4.340 0.000 0.000 0.226 172 R C 2.219 178.477 176.300 -0.071 0.000 1.114 172 R CA 0.865 56.932 56.100 -0.054 0.000 0.972 172 R CB -0.232 30.075 30.300 0.013 0.000 0.869 172 R HN 0.236 nan 8.270 nan 0.000 0.437 173 Y N 1.377 121.496 120.300 -0.301 0.000 2.224 173 Y HA -0.132 4.418 4.550 0.000 0.000 0.289 173 Y C 1.635 177.412 175.900 -0.206 0.000 1.146 173 Y CA 1.475 59.396 58.100 -0.298 0.000 1.182 173 Y CB 0.170 38.284 38.460 -0.577 0.000 0.983 173 Y HN 0.048 nan 8.280 nan 0.000 0.524 174 N N -0.832 117.758 118.700 -0.184 0.000 2.325 174 N HA -0.020 4.720 4.740 0.000 0.000 0.182 174 N C 0.159 175.578 175.510 -0.153 0.000 1.088 174 N CA 0.933 53.870 53.050 -0.188 0.000 0.879 174 N CB 0.444 38.857 38.487 -0.123 0.000 0.983 174 N HN 0.048 nan 8.380 nan 0.000 0.471 175 S N 0.805 116.425 115.700 -0.133 0.000 3.559 175 S HA -0.174 4.296 4.470 0.000 0.000 0.369 175 S C -0.240 174.315 174.600 -0.075 0.000 0.987 175 S CA 0.522 58.666 58.200 -0.094 0.000 1.187 175 S CB -1.320 61.827 63.200 -0.087 0.000 0.914 175 S HN 0.329 nan 8.310 nan 0.000 0.480 176 I N 0.232 120.753 120.570 -0.082 0.000 2.656 176 I HA 0.408 4.578 4.170 0.000 0.000 0.292 176 I C -2.523 173.553 176.117 -0.068 0.000 1.144 176 I CA -2.529 58.735 61.300 -0.060 0.000 1.038 176 I CB 2.355 40.326 38.000 -0.048 0.000 1.244 176 I HN -0.129 nan 8.210 nan 0.000 0.420 177 P HA 0.250 nan 4.420 nan 0.000 0.272 177 P C -0.604 176.678 177.300 -0.029 0.000 1.223 177 P CA -0.128 62.954 63.100 -0.030 0.000 0.784 177 P CB 0.540 32.240 31.700 -0.000 0.000 0.923 178 I N 1.239 121.784 120.570 -0.041 0.000 2.529 178 I HA 0.009 4.179 4.170 0.000 0.000 0.284 178 I C 1.422 177.584 176.117 0.075 0.000 1.082 178 I CA 0.684 61.991 61.300 0.012 0.000 1.406 178 I CB 0.789 38.746 38.000 -0.072 0.000 1.405 178 I HN 0.440 nan 8.210 nan 0.000 0.548 179 S N 5.876 121.652 115.700 0.126 0.000 2.665 179 S HA 0.267 4.737 4.470 0.000 0.000 0.240 179 S C 0.467 175.142 174.600 0.125 0.000 1.081 179 S CA -0.481 57.785 58.200 0.110 0.000 0.887 179 S CB 0.480 63.734 63.200 0.091 0.000 0.805 179 S HN 0.764 nan 8.310 nan 0.000 0.486 180 R N 0.081 120.684 120.500 0.172 0.000 2.728 180 R HA 0.788 5.128 4.340 0.000 0.000 0.274 180 R C -2.110 174.341 176.300 0.251 0.000 1.030 180 R CA -0.718 55.481 56.100 0.166 0.000 0.876 180 R CB 0.798 31.148 30.300 0.084 0.000 1.259 180 R HN 0.343 nan 8.270 nan 0.000 0.468 181 A N 1.336 124.282 122.820 0.210 0.000 2.520 181 A HA 0.522 4.842 4.320 0.000 0.000 0.298 181 A C -1.466 176.222 177.584 0.174 0.000 1.051 181 A CA -0.903 51.270 52.037 0.227 0.000 0.690 181 A CB 2.100 21.208 19.000 0.180 0.000 1.281 181 A HN 0.713 nan 8.150 nan 0.000 0.402 182 K N 1.527 122.048 120.400 0.202 0.000 2.201 182 K HA 0.502 4.822 4.320 0.000 0.000 0.278 182 K C -0.579 176.067 176.600 0.077 0.000 1.027 182 K CA -0.151 56.211 56.287 0.124 0.000 0.909 182 K CB 0.921 33.511 32.500 0.149 0.000 1.062 182 K HN 0.785 nan 8.250 nan 0.000 0.465 183 Q N 2.876 122.694 119.800 0.030 0.000 2.347 183 Q HA 0.248 4.588 4.340 0.000 0.000 0.271 183 Q C -1.642 174.319 176.000 -0.064 0.000 1.064 183 Q CA -0.688 55.105 55.803 -0.018 0.000 0.800 183 Q CB 1.967 30.692 28.738 -0.023 0.000 1.304 183 Q HN 0.618 nan 8.270 nan 0.000 0.438 184 E N 2.727 122.880 120.200 -0.078 0.000 2.210 184 E HA 0.464 4.815 4.350 0.000 0.000 0.266 184 E C -1.447 175.073 176.600 -0.134 0.000 0.883 184 E CA -0.756 55.589 56.400 -0.092 0.000 0.761 184 E CB 1.835 31.511 29.700 -0.041 0.000 1.156 184 E HN 0.314 nan 8.360 nan 0.000 0.412 185 L N 2.222 123.344 121.223 -0.168 0.000 2.341 185 L HA 0.434 4.774 4.340 0.000 0.000 0.278 185 L C -0.393 176.418 176.870 -0.098 0.000 1.005 185 L CA -0.240 54.495 54.840 -0.174 0.000 0.818 185 L CB 1.680 43.560 42.059 -0.300 0.000 1.259 185 L HN 0.549 nan 8.230 nan 0.000 0.418 186 E N 4.560 124.724 120.200 -0.060 0.000 2.292 186 E HA 0.526 4.876 4.350 0.000 0.000 0.272 186 E C -2.715 173.879 176.600 -0.010 0.000 0.881 186 E CA -1.941 54.441 56.400 -0.030 0.000 0.754 186 E CB 2.735 32.423 29.700 -0.019 0.000 1.201 186 E HN 0.244 nan 8.360 nan 0.000 0.425 187 P HA 0.228 nan 4.420 nan 0.000 0.281 187 P C -0.930 176.379 177.300 0.015 0.000 1.249 187 P CA -0.360 62.748 63.100 0.013 0.000 0.810 187 P CB 1.841 33.549 31.700 0.013 0.000 1.008 188 S N -0.033 115.681 115.700 0.023 0.000 2.727 188 S HA 0.738 5.209 4.470 0.000 0.000 0.278 188 S C -1.760 172.853 174.600 0.022 0.000 1.186 188 S CA -0.596 57.615 58.200 0.020 0.000 0.836 188 S CB 0.875 64.086 63.200 0.018 0.000 1.186 188 S HN 0.591 nan 8.310 nan 0.000 0.499 189 A N 0.946 123.777 122.820 0.017 0.000 2.331 189 A HA 0.842 5.162 4.320 0.000 0.000 0.320 189 A C -0.004 177.589 177.584 0.014 0.000 1.138 189 A CA -0.163 51.884 52.037 0.017 0.000 0.790 189 A CB 0.945 19.953 19.000 0.013 0.000 1.206 189 A HN 1.419 nan 8.150 nan 0.000 0.470 190 A N 2.390 125.219 122.820 0.015 0.000 2.524 190 A HA 0.499 4.819 4.320 0.000 0.000 0.250 190 A C 1.063 178.650 177.584 0.004 0.000 1.078 190 A CA 0.596 52.639 52.037 0.010 0.000 0.761 190 A CB -0.650 18.356 19.000 0.010 0.000 1.012 190 A HN 1.641 nan 8.150 nan 0.000 0.500 191 T N 0.816 115.370 114.554 0.000 0.000 2.802 191 T HA 0.177 4.528 4.350 0.000 0.000 0.305 191 T C 1.395 176.092 174.700 -0.004 0.000 1.053 191 T CA 0.447 62.545 62.100 -0.002 0.000 1.058 191 T CB 0.205 69.070 68.868 -0.005 0.000 0.988 191 T HN 0.569 nan 8.240 nan 0.000 0.539 192 T N 1.457 116.008 114.554 -0.005 0.000 2.665 192 T HA -0.146 4.204 4.350 0.000 0.000 0.268 192 T C 1.963 176.657 174.700 -0.010 0.000 1.035 192 T CA 1.855 63.951 62.100 -0.006 0.000 1.151 192 T CB -0.341 68.524 68.868 -0.006 0.000 0.862 192 T HN 0.840 nan 8.240 nan 0.000 0.438 193 E N 1.585 121.777 120.200 -0.013 0.000 2.107 193 E HA -0.100 4.250 4.350 0.000 0.000 0.191 193 E C 1.994 178.580 176.600 -0.022 0.000 0.982 193 E CA 0.909 57.299 56.400 -0.018 0.000 0.809 193 E CB -0.449 29.240 29.700 -0.020 0.000 0.756 193 E HN 0.592 nan 8.360 nan 0.000 0.459 194 E N 1.572 121.759 120.200 -0.021 0.000 2.051 194 E HA -0.118 4.233 4.350 0.000 0.000 0.192 194 E C 2.184 178.771 176.600 -0.022 0.000 0.991 194 E CA 1.345 57.729 56.400 -0.026 0.000 0.799 194 E CB -0.231 29.456 29.700 -0.021 0.000 0.748 194 E HN 0.329 nan 8.360 nan 0.000 0.449 195 A N 1.731 124.543 122.820 -0.012 0.000 1.892 195 A HA -0.277 4.043 4.320 0.000 0.000 0.218 195 A C 1.901 179.479 177.584 -0.010 0.000 1.188 195 A CA 1.899 53.932 52.037 -0.007 0.000 0.631 195 A CB -0.634 18.364 19.000 -0.002 0.000 0.822 195 A HN 0.150 nan 8.150 nan 0.000 0.447 196 N N -0.106 118.586 118.700 -0.013 0.000 2.120 196 N HA -0.071 4.669 4.740 0.000 0.000 0.188 196 N C 1.600 177.099 175.510 -0.019 0.000 1.024 196 N CA 1.521 54.562 53.050 -0.014 0.000 0.852 196 N CB -0.431 38.047 38.487 -0.015 0.000 1.003 196 N HN 0.583 nan 8.380 nan 0.000 0.424 197 I N -0.033 120.521 120.570 -0.027 0.000 2.439 197 I HA -0.162 4.008 4.170 0.000 0.000 0.251 197 I C 1.428 177.523 176.117 -0.036 0.000 1.139 197 I CA 0.514 61.792 61.300 -0.035 0.000 1.438 197 I CB 0.074 38.046 38.000 -0.048 0.000 1.085 197 I HN 0.047 nan 8.210 nan 0.000 0.427 198 L N 0.196 121.400 121.223 -0.032 0.000 2.270 198 L HA 0.155 4.495 4.340 0.000 0.000 0.210 198 L C 1.571 178.434 176.870 -0.010 0.000 1.104 198 L CA 1.294 56.117 54.840 -0.028 0.000 0.804 198 L CB -1.133 40.911 42.059 -0.025 0.000 0.937 198 L HN 0.423 nan 8.230 nan 0.000 0.450 199 G N 0.327 109.123 108.800 -0.007 0.000 2.164 199 G HA2 -0.200 3.761 3.960 0.000 0.000 0.212 199 G HA3 -0.200 3.761 3.960 0.000 0.000 0.212 199 G C 0.260 175.165 174.900 0.007 0.000 1.031 199 G CA 0.396 45.497 45.100 0.001 0.000 0.730 199 G HN 0.420 nan 8.290 nan 0.000 0.501 200 I N -4.216 116.358 120.570 0.007 0.000 3.145 200 I HA 0.698 4.869 4.170 0.000 0.000 0.313 200 I C 0.084 176.206 176.117 0.009 0.000 1.122 200 I CA -1.519 59.789 61.300 0.012 0.000 0.987 200 I CB 1.462 39.474 38.000 0.020 0.000 1.236 200 I HN -0.006 nan 8.210 nan 0.000 0.453 201 Q N 2.019 121.826 119.800 0.011 0.000 2.394 201 Q HA 0.134 4.474 4.340 0.000 0.000 0.248 201 Q C -0.366 175.638 176.000 0.007 0.000 0.992 201 Q CA -0.217 55.590 55.803 0.008 0.000 0.888 201 Q CB 1.123 29.866 28.738 0.009 0.000 1.257 201 Q HN 0.479 nan 8.270 nan 0.000 0.462 202 K N 0.237 120.640 120.400 0.005 0.000 2.484 202 K HA -0.008 4.312 4.320 0.000 0.000 0.280 202 K C 0.613 177.217 176.600 0.007 0.000 1.013 202 K CA 1.107 57.396 56.287 0.004 0.000 1.029 202 K CB -0.151 32.350 32.500 0.002 0.000 0.902 202 K HN 0.824 nan 8.250 nan 0.000 0.481 203 G N 1.923 110.728 108.800 0.008 0.000 2.176 203 G HA2 -0.296 3.664 3.960 0.000 0.000 0.253 203 G HA3 -0.296 3.664 3.960 0.000 0.000 0.253 203 G C 0.184 175.092 174.900 0.014 0.000 0.979 203 G CA 0.064 45.170 45.100 0.010 0.000 0.641 203 G HN 0.976 nan 8.290 nan 0.000 0.530 204 A N 0.928 123.758 122.820 0.017 0.000 2.483 204 A HA 0.604 4.924 4.320 0.000 0.000 0.238 204 A C -1.301 176.301 177.584 0.029 0.000 1.070 204 A CA -0.336 51.714 52.037 0.023 0.000 0.770 204 A CB -0.019 18.995 19.000 0.024 0.000 1.008 204 A HN 0.207 nan 8.150 nan 0.000 0.497 205 P HA 0.210 nan 4.420 nan 0.000 0.263 205 P C -0.691 176.644 177.300 0.058 0.000 1.175 205 P CA 0.391 63.517 63.100 0.043 0.000 0.761 205 P CB 0.475 32.203 31.700 0.046 0.000 0.794 206 V N 4.581 124.532 119.914 0.062 0.000 3.048 206 V HA 0.317 4.437 4.120 0.000 0.000 0.303 206 V C -0.751 175.394 176.094 0.086 0.000 1.214 206 V CA -0.800 61.547 62.300 0.079 0.000 0.984 206 V CB 2.616 34.472 31.823 0.055 0.000 1.054 206 V HN 0.357 nan 8.190 nan 0.000 0.430 207 L N 4.826 126.125 121.223 0.127 0.000 2.287 207 L HA 0.540 4.880 4.340 0.000 0.000 0.287 207 L C -1.330 175.602 176.870 0.105 0.000 1.022 207 L CA -0.784 54.121 54.840 0.108 0.000 0.814 207 L CB 1.577 43.723 42.059 0.144 0.000 1.217 207 L HN 0.453 nan 8.230 nan 0.000 0.420 208 L N 6.233 127.485 121.223 0.049 0.000 2.264 208 L HA 0.470 4.810 4.340 0.000 0.000 0.289 208 L C -0.067 176.803 176.870 0.000 0.000 1.044 208 L CA 0.088 54.950 54.840 0.037 0.000 0.807 208 L CB 1.180 43.249 42.059 0.016 0.000 1.192 208 L HN 0.357 nan 8.230 nan 0.000 0.425 209 I N 3.811 124.393 120.570 0.019 0.000 2.410 209 I HA 0.362 4.533 4.170 0.000 0.000 0.286 209 I C -0.109 175.992 176.117 -0.027 0.000 1.009 209 I CA -0.735 60.546 61.300 -0.032 0.000 1.111 209 I CB 1.722 39.697 38.000 -0.042 0.000 1.262 209 I HN 0.498 nan 8.210 nan 0.000 0.443 210 K N 7.234 127.598 120.400 -0.060 0.000 2.235 210 K HA 0.552 4.872 4.320 0.000 0.000 0.266 210 K C -0.840 175.701 176.600 -0.097 0.000 0.980 210 K CA -0.678 55.550 56.287 -0.098 0.000 0.849 210 K CB 1.581 34.052 32.500 -0.048 0.000 1.098 210 K HN 0.584 nan 8.250 nan 0.000 0.445 211 R N 2.791 123.195 120.500 -0.160 0.000 2.538 211 R HA 0.294 4.634 4.340 0.000 0.000 0.292 211 R C -1.443 174.788 176.300 -0.114 0.000 1.008 211 R CA -0.458 55.597 56.100 -0.075 0.000 0.896 211 R CB 1.979 32.279 30.300 0.002 0.000 1.187 211 R HN 0.601 nan 8.270 nan 0.000 0.440 212 T N 3.216 117.763 114.554 -0.012 0.000 2.756 212 T HA 0.314 4.664 4.350 0.000 0.000 0.290 212 T C -0.475 174.112 174.700 -0.188 0.000 0.985 212 T CA -0.354 61.697 62.100 -0.080 0.000 0.955 212 T CB 1.518 70.396 68.868 0.017 0.000 0.930 212 T HN 0.458 nan 8.240 nan 0.000 0.451 213 T N 3.330 117.612 114.554 -0.452 0.000 2.859 213 T HA 0.580 4.931 4.350 0.000 0.000 0.281 213 T C -0.943 173.348 174.700 -0.683 0.000 1.005 213 T CA -0.552 61.285 62.100 -0.439 0.000 1.025 213 T CB 0.731 69.309 68.868 -0.484 0.000 0.977 213 T HN 0.430 nan 8.240 nan 0.000 0.458 214 Y N 0.964 121.227 120.300 -0.062 0.000 2.446 214 Y HA 0.549 5.099 4.550 0.000 0.000 0.345 214 Y C -0.172 175.868 175.900 0.233 0.000 0.984 214 Y CA -1.430 56.726 58.100 0.092 0.000 1.058 214 Y CB 1.035 39.528 38.460 0.054 0.000 1.220 214 Y HN 0.323 nan 8.280 nan 0.000 0.455 215 L N 1.554 123.013 121.223 0.393 0.000 2.453 215 L HA 0.141 4.481 4.340 0.000 0.000 0.261 215 L C 1.545 178.515 176.870 0.167 0.000 1.179 215 L CA 0.075 55.047 54.840 0.220 0.000 0.813 215 L CB 0.865 43.013 42.059 0.149 0.000 1.110 215 L HN 0.760 nan 8.230 nan 0.000 0.466 216 Q N 0.865 120.720 119.800 0.092 0.000 2.248 216 Q HA -0.208 4.132 4.340 0.000 0.000 0.208 216 Q C 1.671 177.708 176.000 0.062 0.000 0.984 216 Q CA 1.920 57.762 55.803 0.065 0.000 0.875 216 Q CB -0.216 28.543 28.738 0.035 0.000 0.910 216 Q HN 0.674 nan 8.270 nan 0.000 0.433 217 N N -1.531 117.210 118.700 0.069 0.000 2.132 217 N HA -0.224 4.517 4.740 0.000 0.000 0.191 217 N C 0.871 176.432 175.510 0.085 0.000 1.015 217 N CA 0.942 54.034 53.050 0.070 0.000 0.864 217 N CB -0.157 38.379 38.487 0.082 0.000 1.006 217 N HN 0.506 nan 8.380 nan 0.000 0.430 218 G N -1.030 107.845 108.800 0.126 0.000 2.175 218 G HA2 -0.227 3.733 3.960 0.000 0.000 0.244 218 G HA3 -0.227 3.733 3.960 0.000 0.000 0.244 218 G C 0.000 175.057 174.900 0.261 0.000 0.982 218 G CA 0.393 45.577 45.100 0.139 0.000 0.641 218 G HN 0.305 nan 8.290 nan 0.000 0.527 219 T N 1.786 116.483 114.554 0.239 0.000 2.749 219 T HA 0.619 4.969 4.350 0.000 0.000 0.295 219 T C 0.727 175.557 174.700 0.216 0.000 0.936 219 T CA 0.456 62.686 62.100 0.216 0.000 1.060 219 T CB 1.588 70.545 68.868 0.150 0.000 0.904 219 T HN 1.349 nan 8.240 nan 0.000 0.500 220 A N 3.276 126.133 122.820 0.062 0.000 2.524 220 A HA 0.431 4.751 4.320 0.000 0.000 0.250 220 A C 0.662 178.197 177.584 -0.082 0.000 1.078 220 A CA -0.344 51.487 52.037 -0.343 0.000 0.761 220 A CB -0.466 18.258 19.000 -0.459 0.000 1.012 220 A HN 1.001 nan 8.150 nan 0.000 0.500 221 F N 0.141 120.006 119.950 -0.141 0.000 2.724 221 F HA 0.513 5.040 4.527 0.001 0.000 0.306 221 F C 0.330 176.134 175.800 0.007 0.000 1.100 221 F CA -0.069 57.908 58.000 -0.038 0.000 1.255 221 F CB 0.457 39.435 39.000 -0.037 0.000 1.072 221 F HN 0.541 nan 8.300 nan 0.000 0.589 222 E N 0.264 120.124 120.200 -0.565 0.000 2.335 222 E HA 0.212 4.563 4.350 0.000 0.000 0.280 222 E C -1.965 174.521 176.600 -0.189 0.000 0.918 222 E CA -0.744 55.478 56.400 -0.297 0.000 0.765 222 E CB 1.501 30.983 29.700 -0.363 0.000 1.218 222 E HN 0.313 nan 8.360 nan 0.000 0.425 223 H N 1.928 120.946 119.070 -0.086 0.000 2.589 223 H HA 0.726 5.282 4.556 0.000 0.000 0.335 223 H C -1.614 173.748 175.328 0.056 0.000 1.019 223 H CA -0.173 55.843 56.048 -0.052 0.000 1.213 223 H CB 1.489 31.208 29.762 -0.072 0.000 1.472 223 H HN 0.504 nan 8.280 nan 0.000 0.508 224 A N 5.040 127.645 122.820 -0.359 0.000 2.386 224 A HA 0.613 4.933 4.320 0.000 0.000 0.311 224 A C -1.107 176.329 177.584 -0.248 0.000 1.068 224 A CA -0.998 50.933 52.037 -0.177 0.000 0.743 224 A CB 1.278 20.248 19.000 -0.050 0.000 1.258 224 A HN 0.692 nan 8.150 nan 0.000 0.429 225 K N 1.478 121.817 120.400 -0.102 0.000 2.376 225 K HA 0.674 4.995 4.320 0.000 0.000 0.257 225 K C -1.116 175.471 176.600 -0.022 0.000 0.939 225 K CA -0.430 55.822 56.287 -0.059 0.000 0.809 225 K CB 2.141 34.632 32.500 -0.015 0.000 1.121 225 K HN 0.587 nan 8.250 nan 0.000 0.425 226 S N 1.015 116.723 115.700 0.014 0.000 2.570 226 S HA 0.485 4.955 4.470 0.000 0.000 0.286 226 S C -0.688 173.952 174.600 0.066 0.000 1.099 226 S CA -0.825 57.390 58.200 0.024 0.000 0.913 226 S CB 2.123 65.408 63.200 0.141 0.000 1.085 226 S HN 0.292 nan 8.310 nan 0.000 0.480 227 V N 2.834 122.746 119.914 -0.004 0.000 2.350 227 V HA 0.405 4.525 4.120 0.000 0.000 0.285 227 V C -1.425 174.663 176.094 -0.010 0.000 1.014 227 V CA -0.538 61.781 62.300 0.031 0.000 0.831 227 V CB 0.324 32.137 31.823 -0.016 0.000 1.000 227 V HN 0.849 nan 8.190 nan 0.000 0.433 228 Y N 3.169 123.434 120.300 -0.059 0.000 2.361 228 Y HA 0.514 5.064 4.550 0.000 0.000 0.332 228 Y C 1.082 176.991 175.900 0.016 0.000 1.101 228 Y CA -0.847 57.210 58.100 -0.072 0.000 1.137 228 Y CB 1.379 39.725 38.460 -0.191 0.000 1.207 228 Y HN 0.481 nan 8.280 nan 0.000 0.463 229 R N 1.222 121.811 120.500 0.148 0.000 2.502 229 R HA -0.022 4.319 4.340 0.000 0.000 0.292 229 R C 1.156 177.579 176.300 0.204 0.000 0.998 229 R CA 0.565 56.749 56.100 0.140 0.000 1.056 229 R CB 0.319 30.686 30.300 0.112 0.000 0.939 229 R HN 1.066 nan 8.270 nan 0.000 0.411 230 G N 2.464 111.354 108.800 0.150 0.000 2.421 230 G HA2 -0.247 3.713 3.960 0.000 0.000 0.217 230 G HA3 -0.247 3.713 3.960 0.000 0.000 0.217 230 G C 0.836 175.809 174.900 0.123 0.000 1.143 230 G CA 0.572 45.757 45.100 0.143 0.000 0.784 230 G HN 0.748 nan 8.290 nan 0.000 0.541 231 D N 0.157 120.619 120.400 0.102 0.000 2.312 231 D HA -0.033 4.608 4.640 0.000 0.000 0.211 231 D C 2.114 178.471 176.300 0.095 0.000 0.964 231 D CA 0.539 54.588 54.000 0.081 0.000 0.877 231 D CB -0.210 40.626 40.800 0.061 0.000 0.924 231 D HN 0.360 nan 8.370 nan 0.000 0.515 232 R N -2.131 118.454 120.500 0.141 0.000 2.394 232 R HA 0.178 4.518 4.340 0.000 0.000 0.220 232 R C -0.463 175.976 176.300 0.232 0.000 0.887 232 R CA -0.269 55.927 56.100 0.159 0.000 1.034 232 R CB 0.804 31.203 30.300 0.166 0.000 1.179 232 R HN 0.160 nan 8.270 nan 0.000 0.561 233 Y N 1.322 121.693 120.300 0.118 0.000 2.350 233 Y HA 0.282 4.832 4.550 0.000 0.000 0.338 233 Y C -0.575 175.379 175.900 0.090 0.000 0.961 233 Y CA -0.672 57.508 58.100 0.133 0.000 1.100 233 Y CB 1.793 40.402 38.460 0.248 0.000 1.179 233 Y HN -0.158 nan 8.280 nan 0.000 0.454 234 T N 4.186 118.460 114.554 -0.466 0.000 2.876 234 T HA 0.429 4.779 4.350 0.000 0.000 0.289 234 T C -1.361 172.973 174.700 -0.609 0.000 1.014 234 T CA -0.613 61.276 62.100 -0.352 0.000 0.986 234 T CB 0.911 69.689 68.868 -0.150 0.000 1.021 234 T HN 0.500 nan 8.240 nan 0.000 0.458 235 F N 4.254 123.958 119.950 -0.411 0.000 2.410 235 F HA 0.659 5.186 4.527 0.000 0.000 0.348 235 F C -0.961 174.743 175.800 -0.159 0.000 1.106 235 F CA -0.360 57.477 58.000 -0.271 0.000 1.163 235 F CB 0.854 39.816 39.000 -0.063 0.000 1.129 235 F HN 0.522 nan 8.300 nan 0.000 0.516 236 V N 6.234 125.746 119.914 -0.670 0.000 2.709 236 V HA 0.487 4.607 4.120 0.000 0.000 0.308 236 V C -0.767 175.063 176.094 -0.440 0.000 1.062 236 V CA -0.741 61.309 62.300 -0.417 0.000 0.901 236 V CB 1.682 33.327 31.823 -0.297 0.000 1.003 236 V HN 0.837 nan 8.190 nan 0.000 0.425 237 H N 2.043 120.905 119.070 -0.347 0.000 3.037 237 H HA 0.444 5.000 4.556 0.000 0.000 0.336 237 H C -1.905 173.321 175.328 -0.169 0.000 1.323 237 H CA -0.391 55.537 56.048 -0.200 0.000 1.159 237 H CB 2.010 31.696 29.762 -0.126 0.000 1.882 237 H HN 0.584 nan 8.280 nan 0.000 0.535 238 Y N 1.146 121.394 120.300 -0.086 0.000 2.376 238 Y HA 0.427 4.977 4.550 0.000 0.000 0.325 238 Y C 0.386 176.398 175.900 0.188 0.000 1.199 238 Y CA -0.366 57.753 58.100 0.032 0.000 1.206 238 Y CB 1.311 39.736 38.460 -0.059 0.000 1.229 238 Y HN 0.298 nan 8.280 nan 0.000 0.480 239 M N 2.519 122.280 119.600 0.268 0.000 2.393 239 M HA 0.326 4.806 4.480 0.000 0.000 0.299 239 M C -1.737 174.657 176.300 0.157 0.000 1.103 239 M CA -0.633 54.783 55.300 0.193 0.000 0.910 239 M CB 2.052 34.730 32.600 0.130 0.000 1.659 239 M HN 0.516 nan 8.290 nan 0.000 0.445 240 D N 1.977 122.449 120.400 0.121 0.000 2.256 240 D HA 0.300 4.940 4.640 0.000 0.000 0.246 240 D C -0.751 175.587 176.300 0.062 0.000 1.042 240 D CA -0.586 53.465 54.000 0.085 0.000 0.841 240 D CB 2.243 43.084 40.800 0.068 0.000 1.223 240 D HN 0.494 nan 8.370 nan 0.000 0.470 241 R N 2.446 122.976 120.500 0.050 0.000 2.401 241 R HA 0.223 4.563 4.340 0.000 0.000 0.299 241 R C -0.382 175.936 176.300 0.030 0.000 1.064 241 R CA -0.246 55.876 56.100 0.038 0.000 1.000 241 R CB 0.283 30.602 30.300 0.032 0.000 0.973 241 R HN 0.352 nan 8.270 nan 0.000 0.438 242 L N 3.418 124.657 121.223 0.027 0.000 2.371 242 L HA 0.504 4.844 4.340 0.000 0.000 0.272 242 L C 0.696 177.576 176.870 0.016 0.000 1.124 242 L CA 0.112 54.964 54.840 0.021 0.000 0.816 242 L CB 1.370 43.440 42.059 0.019 0.000 1.129 242 L HN 0.922 nan 8.230 nan 0.000 0.448 243 S N 0.000 115.708 115.700 0.013 0.000 2.498 243 S HA 0.000 4.470 4.470 0.000 0.000 0.327 243 S CA 0.000 58.206 58.200 0.010 0.000 1.107 243 S CB 0.000 63.206 63.200 0.010 0.000 0.593 243 S HN 0.000 nan 8.310 nan 0.000 0.517