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 2czh_1_B DATA FIRST_RESID 15 DATA SEQUENCE PWEECFQAAV QLALRAGQII RKALTEXXXX XXXXXXXXLV TETDHLVEDL DATA SEQUENCE IISELRERFP SHRFIAEXXX XXXXKcVLTH SPTWIIDPID GTCNFVHRFP DATA SEQUENCE TVAVSIGFAV RQELEFGVIY HCTEERLYTG RRGRGAFCNG QRLRVSGETD DATA SEQUENCE LSKALVLTEI GPKRDPATLK LFLSNMERLL HAKAHGVRVI GSSTLALCHL DATA SEQUENCE ASGAADAYYQ FGLHcWDLAA ATVIIREAGG IVIDTSGGPL DLMACRVVAA DATA SEQUENCE STREMAMLIA QALQT 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 15 P HA 0.000 nan 4.420 nan 0.000 0.216 15 P C 0.000 177.634 177.300 0.557 0.000 1.155 15 P CA 0.000 63.390 63.100 0.483 0.000 0.800 15 P CB 0.000 31.904 31.700 0.340 0.000 0.726 16 W N -0.497 120.864 121.300 0.103 0.000 2.822 16 W HA 0.251 4.908 4.660 -0.007 0.000 0.438 16 W C 1.125 177.698 176.519 0.092 0.000 1.022 16 W CA -0.273 57.141 57.345 0.115 0.000 1.242 16 W CB -0.001 29.511 29.460 0.087 0.000 1.445 16 W HN -0.404 nan 8.180 nan 0.000 0.621 17 E N 0.363 120.724 120.200 0.269 0.000 2.755 17 E HA -0.413 3.931 4.350 -0.010 0.000 0.241 17 E C 1.524 178.224 176.600 0.166 0.000 0.977 17 E CA 2.810 59.298 56.400 0.147 0.000 1.398 17 E CB -1.000 28.893 29.700 0.322 0.000 1.343 17 E HN 0.673 nan 8.360 nan 0.000 0.482 18 E N -0.186 120.156 120.200 0.236 0.000 2.209 18 E HA -0.176 4.168 4.350 -0.010 0.000 0.196 18 E C 2.214 178.992 176.600 0.298 0.000 0.993 18 E CA 1.421 57.974 56.400 0.254 0.000 0.819 18 E CB -0.041 29.841 29.700 0.304 0.000 0.745 18 E HN 0.340 nan 8.360 nan 0.000 0.477 19 C N -0.150 119.288 119.300 0.229 0.000 2.489 19 C HA -0.056 4.399 4.460 -0.010 0.000 0.279 19 C C 2.280 177.391 174.990 0.202 0.000 1.266 19 C CA 0.345 59.456 59.018 0.154 0.000 1.707 19 C CB -1.202 26.458 27.740 -0.133 0.000 2.059 19 C HN 0.560 nan 8.230 nan 0.000 0.481 20 F N 1.861 121.618 119.950 -0.322 0.000 2.069 20 F HA -0.216 4.302 4.527 -0.015 0.000 0.298 20 F C 2.548 178.151 175.800 -0.329 0.000 1.113 20 F CA 1.857 59.355 58.000 -0.837 0.000 1.214 20 F CB -0.588 37.802 39.000 -1.017 0.000 0.978 20 F HN 0.184 nan 8.300 nan 0.000 0.474 21 Q N 0.395 120.101 119.800 -0.156 0.000 2.181 21 Q HA -0.146 4.188 4.340 -0.010 0.000 0.205 21 Q C 2.451 178.371 176.000 -0.133 0.000 0.980 21 Q CA 1.478 57.179 55.803 -0.169 0.000 0.862 21 Q CB -1.104 27.627 28.738 -0.012 0.000 0.905 21 Q HN 0.567 nan 8.270 nan 0.000 0.429 22 A N 0.632 123.447 122.820 -0.008 0.000 1.897 22 A HA 0.021 4.335 4.320 -0.010 0.000 0.215 22 A C 2.299 179.870 177.584 -0.022 0.000 1.181 22 A CA 1.597 53.660 52.037 0.042 0.000 0.620 22 A CB -0.549 18.571 19.000 0.200 0.000 0.821 22 A HN 0.344 nan 8.150 nan 0.000 0.443 23 A N -0.386 122.434 122.820 0.001 0.000 1.898 23 A HA 0.019 4.333 4.320 -0.010 0.000 0.216 23 A C 2.193 179.705 177.584 -0.121 0.000 1.181 23 A CA 1.733 53.800 52.037 0.049 0.000 0.620 23 A CB -0.904 18.277 19.000 0.302 0.000 0.819 23 A HN 0.387 nan 8.150 nan 0.000 0.442 24 V N 0.174 119.889 119.914 -0.331 0.000 2.343 24 V HA -0.252 3.862 4.120 -0.010 0.000 0.247 24 V C 2.596 178.547 176.094 -0.239 0.000 1.051 24 V CA 1.992 64.080 62.300 -0.353 0.000 1.036 24 V CB -0.767 30.750 31.823 -0.511 0.000 0.654 24 V HN 0.554 nan 8.190 nan 0.000 0.451 25 Q N -0.913 118.775 119.800 -0.187 0.000 2.245 25 Q HA 0.027 4.361 4.340 -0.010 0.000 0.201 25 Q C 2.173 178.101 176.000 -0.118 0.000 0.955 25 Q CA 0.860 56.577 55.803 -0.143 0.000 0.870 25 Q CB -0.249 28.428 28.738 -0.101 0.000 0.945 25 Q HN 0.405 nan 8.270 nan 0.000 0.461 26 L N 0.223 121.390 121.223 -0.093 0.000 2.095 26 L HA 0.048 4.382 4.340 -0.010 0.000 0.204 26 L C 2.219 179.051 176.870 -0.063 0.000 1.080 26 L CA 1.452 56.253 54.840 -0.065 0.000 0.759 26 L CB -1.539 40.493 42.059 -0.045 0.000 0.914 26 L HN 0.080 nan 8.230 nan 0.000 0.439 27 A N -0.653 122.123 122.820 -0.072 0.000 1.933 27 A HA -0.179 4.135 4.320 -0.010 0.000 0.218 27 A C 2.150 179.604 177.584 -0.216 0.000 1.175 27 A CA 1.288 53.290 52.037 -0.058 0.000 0.628 27 A CB -0.443 18.542 19.000 -0.024 0.000 0.814 27 A HN 0.301 nan 8.150 nan 0.000 0.444 28 L N -0.447 120.568 121.223 -0.347 0.000 2.072 28 L HA -0.024 4.310 4.340 -0.010 0.000 0.205 28 L C 2.572 179.309 176.870 -0.221 0.000 1.079 28 L CA 1.623 56.164 54.840 -0.499 0.000 0.752 28 L CB -1.075 40.746 42.059 -0.397 0.000 0.906 28 L HN 0.365 nan 8.230 nan 0.000 0.436 29 R N -0.785 119.640 120.500 -0.125 0.000 2.066 29 R HA -0.082 4.252 4.340 -0.010 0.000 0.232 29 R C 2.269 178.564 176.300 -0.007 0.000 1.131 29 R CA 1.289 57.357 56.100 -0.055 0.000 0.955 29 R CB -0.606 29.666 30.300 -0.048 0.000 0.851 29 R HN 0.330 nan 8.270 nan 0.000 0.432 30 A N 1.005 123.826 122.820 0.001 0.000 1.908 30 A HA -0.136 4.178 4.320 -0.010 0.000 0.218 30 A C 2.428 180.082 177.584 0.116 0.000 1.181 30 A CA 1.911 53.977 52.037 0.050 0.000 0.627 30 A CB -1.365 17.667 19.000 0.053 0.000 0.818 30 A HN 0.492 nan 8.150 nan 0.000 0.445 31 G N -0.945 107.955 108.800 0.166 0.000 2.440 31 G HA2 -0.268 3.686 3.960 -0.010 0.000 0.218 31 G HA3 -0.268 3.686 3.960 -0.010 0.000 0.218 31 G C 1.608 176.664 174.900 0.260 0.000 1.154 31 G CA 1.081 46.403 45.100 0.370 0.000 0.767 31 G HN 0.674 nan 8.290 nan 0.000 0.552 32 Q N -0.177 119.715 119.800 0.153 0.000 2.079 32 Q HA -0.020 4.314 4.340 -0.010 0.000 0.200 32 Q C 2.628 178.682 176.000 0.090 0.000 0.974 32 Q CA 1.329 57.197 55.803 0.107 0.000 0.840 32 Q CB -0.300 28.472 28.738 0.056 0.000 0.898 32 Q HN 0.763 nan 8.270 nan 0.000 0.430 33 I N -1.473 119.146 120.570 0.082 0.000 2.493 33 I HA -0.184 3.980 4.170 -0.010 0.000 0.254 33 I C 1.866 178.052 176.117 0.114 0.000 1.160 33 I CA 1.169 62.515 61.300 0.077 0.000 1.445 33 I CB -0.076 37.958 38.000 0.057 0.000 1.086 33 I HN 0.100 nan 8.210 nan 0.000 0.433 34 I N 0.794 121.453 120.570 0.148 0.000 2.277 34 I HA -0.151 4.013 4.170 -0.010 0.000 0.243 34 I C 2.822 179.023 176.117 0.140 0.000 1.094 34 I CA 0.917 62.346 61.300 0.216 0.000 1.393 34 I CB -0.522 37.621 38.000 0.238 0.000 1.078 34 I HN 0.189 nan 8.210 nan 0.000 0.417 35 R N 1.256 121.823 120.500 0.111 0.000 2.139 35 R HA -0.253 4.081 4.340 -0.010 0.000 0.243 35 R C 2.281 178.596 176.300 0.026 0.000 1.145 35 R CA 1.850 57.986 56.100 0.060 0.000 0.976 35 R CB -0.095 30.257 30.300 0.088 0.000 0.866 35 R HN 0.278 nan 8.270 nan 0.000 0.449 36 K N -0.443 119.984 120.400 0.045 0.000 2.098 36 K HA 0.015 4.329 4.320 -0.010 0.000 0.203 36 K C 1.849 178.463 176.600 0.024 0.000 1.051 36 K CA 1.031 57.336 56.287 0.029 0.000 0.957 36 K CB -0.078 32.444 32.500 0.037 0.000 0.738 36 K HN 0.126 nan 8.250 nan 0.000 0.447 37 A N 1.315 124.175 122.820 0.068 0.000 2.084 37 A HA -0.087 4.227 4.320 -0.010 0.000 0.221 37 A C 1.414 178.981 177.584 -0.028 0.000 1.161 37 A CA 1.030 53.133 52.037 0.111 0.000 0.653 37 A CB -0.634 18.564 19.000 0.329 0.000 0.802 37 A HN 0.357 nan 8.150 nan 0.000 0.457 38 L N 1.234 122.372 121.223 -0.142 0.000 2.955 38 L HA 0.124 4.458 4.340 -0.010 0.000 0.238 38 L C 0.391 177.183 176.870 -0.131 0.000 1.359 38 L CA 0.429 55.114 54.840 -0.258 0.000 1.214 38 L CB -0.670 41.214 42.059 -0.293 0.000 1.600 38 L HN 0.440 nan 8.230 nan 0.000 0.442 39 T N -3.938 110.570 114.554 -0.076 0.000 3.446 39 T HA 0.350 4.694 4.350 -0.010 0.000 0.289 39 T C -0.163 174.521 174.700 -0.027 0.000 1.203 39 T CA -0.802 61.271 62.100 -0.045 0.000 1.645 39 T CB 0.345 69.197 68.868 -0.026 0.000 0.841 39 T HN 0.254 nan 8.240 nan 0.000 0.617 54 V N 1.177 121.059 119.914 -0.053 0.000 2.229 54 V HA 0.058 4.172 4.120 -0.010 0.000 0.245 54 V C 1.349 177.312 176.094 -0.218 0.000 1.243 54 V CA 0.910 63.156 62.300 -0.090 0.000 1.176 54 V CB 0.321 32.152 31.823 0.013 0.000 1.323 54 V HN 0.267 nan 8.190 nan 0.000 0.499 55 T N 1.893 116.300 114.554 -0.245 0.000 3.086 55 T HA -0.012 4.332 4.350 -0.010 0.000 0.250 55 T C 1.653 176.006 174.700 -0.578 0.000 1.074 55 T CA 0.427 62.320 62.100 -0.344 0.000 0.988 55 T CB 0.073 68.786 68.868 -0.258 0.000 0.988 55 T HN 0.905 nan 8.240 nan 0.000 0.530 56 E N 1.622 121.569 120.200 -0.423 0.000 2.208 56 E HA -0.116 4.228 4.350 -0.010 0.000 0.193 56 E C 1.906 178.358 176.600 -0.246 0.000 0.988 56 E CA 1.417 57.587 56.400 -0.384 0.000 0.828 56 E CB -0.675 28.909 29.700 -0.193 0.000 0.763 56 E HN 0.512 nan 8.360 nan 0.000 0.478 57 T N -1.154 113.272 114.554 -0.213 0.000 3.023 57 T HA -0.119 4.225 4.350 -0.010 0.000 0.266 57 T C 1.482 176.102 174.700 -0.134 0.000 1.093 57 T CA 1.106 63.130 62.100 -0.128 0.000 1.129 57 T CB -0.072 68.738 68.868 -0.097 0.000 0.899 57 T HN 0.146 nan 8.240 nan 0.000 0.491 58 D N 1.103 121.384 120.400 -0.198 0.000 2.123 58 D HA -0.139 4.495 4.640 -0.010 0.000 0.200 58 D C 1.978 178.326 176.300 0.080 0.000 0.976 58 D CA 0.977 54.925 54.000 -0.085 0.000 0.831 58 D CB -0.153 40.598 40.800 -0.082 0.000 0.974 58 D HN 0.438 nan 8.370 nan 0.000 0.469 59 H N -0.104 118.905 119.070 -0.103 0.000 2.395 59 H HA 0.058 4.608 4.556 -0.010 0.000 0.299 59 H C 2.121 177.402 175.328 -0.079 0.000 1.070 59 H CA 0.484 56.478 56.048 -0.091 0.000 1.356 59 H CB -0.742 28.974 29.762 -0.078 0.000 1.401 59 H HN 0.180 nan 8.280 nan 0.000 0.524 60 L N -0.055 121.200 121.223 0.052 0.000 2.042 60 L HA -0.185 4.149 4.340 -0.010 0.000 0.210 60 L C 2.152 179.021 176.870 -0.002 0.000 1.076 60 L CA 0.944 55.790 54.840 0.011 0.000 0.749 60 L CB -0.134 41.922 42.059 -0.004 0.000 0.893 60 L HN 0.095 nan 8.230 nan 0.000 0.432 61 V N -0.819 119.093 119.914 -0.004 0.000 2.302 61 V HA -0.260 3.854 4.120 -0.010 0.000 0.243 61 V C 2.294 178.366 176.094 -0.036 0.000 1.036 61 V CA 1.878 64.172 62.300 -0.010 0.000 1.020 61 V CB -0.469 31.357 31.823 0.006 0.000 0.657 61 V HN 0.482 nan 8.190 nan 0.000 0.453 62 E N -0.061 120.110 120.200 -0.048 0.000 2.204 62 E HA -0.254 4.090 4.350 -0.010 0.000 0.195 62 E C 1.712 178.235 176.600 -0.127 0.000 0.990 62 E CA 1.404 57.745 56.400 -0.098 0.000 0.821 62 E CB 0.010 29.636 29.700 -0.123 0.000 0.750 62 E HN 0.611 nan 8.360 nan 0.000 0.477 63 D N 0.475 120.819 120.400 -0.093 0.000 2.137 63 D HA -0.123 4.511 4.640 -0.010 0.000 0.202 63 D C 1.875 178.115 176.300 -0.100 0.000 0.970 63 D CA 0.339 54.276 54.000 -0.104 0.000 0.837 63 D CB -0.204 40.555 40.800 -0.067 0.000 0.981 63 D HN 0.221 nan 8.370 nan 0.000 0.475 64 L N 1.231 122.411 121.223 -0.072 0.000 2.353 64 L HA -0.057 4.277 4.340 -0.010 0.000 0.220 64 L C 1.629 178.449 176.870 -0.084 0.000 1.133 64 L CA 0.990 55.791 54.840 -0.065 0.000 0.798 64 L CB -0.367 41.667 42.059 -0.041 0.000 0.922 64 L HN -0.007 nan 8.230 nan 0.000 0.445 65 I N -1.026 119.479 120.570 -0.108 0.000 2.681 65 I HA -0.136 4.028 4.170 -0.010 0.000 0.247 65 I C 2.314 178.298 176.117 -0.222 0.000 1.091 65 I CA 0.099 61.320 61.300 -0.133 0.000 1.442 65 I CB -0.116 37.822 38.000 -0.102 0.000 1.219 65 I HN -0.023 nan 8.210 nan 0.000 0.451 66 I N 1.535 121.918 120.570 -0.312 0.000 2.264 66 I HA -0.259 3.905 4.170 -0.010 0.000 0.248 66 I C 2.845 178.736 176.117 -0.377 0.000 1.111 66 I CA 1.896 62.859 61.300 -0.562 0.000 1.382 66 I CB -1.432 36.208 38.000 -0.600 0.000 1.060 66 I HN 0.363 nan 8.210 nan 0.000 0.418 67 S N 1.086 116.654 115.700 -0.220 0.000 2.344 67 S HA -0.170 4.294 4.470 -0.010 0.000 0.217 67 S C 1.804 176.347 174.600 -0.094 0.000 1.033 67 S CA 0.872 58.992 58.200 -0.133 0.000 1.017 67 S CB -0.569 62.571 63.200 -0.099 0.000 0.941 67 S HN 0.371 nan 8.310 nan 0.000 0.430 68 E N 1.750 121.896 120.200 -0.090 0.000 2.035 68 E HA -0.136 4.208 4.350 -0.010 0.000 0.204 68 E C 2.293 178.880 176.600 -0.021 0.000 1.025 68 E CA 1.291 57.654 56.400 -0.060 0.000 0.835 68 E CB -0.736 28.928 29.700 -0.060 0.000 0.764 68 E HN 0.379 nan 8.360 nan 0.000 0.457 69 L N 0.641 121.838 121.223 -0.043 0.000 2.043 69 L HA -0.218 4.117 4.340 -0.010 0.000 0.212 69 L C 2.697 179.751 176.870 0.306 0.000 1.075 69 L CA 1.713 56.584 54.840 0.052 0.000 0.752 69 L CB -1.063 40.829 42.059 -0.278 0.000 0.891 69 L HN 0.230 nan 8.230 nan 0.000 0.432 70 R N 0.472 121.108 120.500 0.226 0.000 2.070 70 R HA -0.214 4.120 4.340 -0.010 0.000 0.233 70 R C 2.247 178.620 176.300 0.122 0.000 1.137 70 R CA 1.857 58.131 56.100 0.289 0.000 0.945 70 R CB -0.295 30.100 30.300 0.159 0.000 0.845 70 R HN 0.398 nan 8.270 nan 0.000 0.430 71 E N 0.197 120.411 120.200 0.024 0.000 2.070 71 E HA -0.235 4.109 4.350 -0.010 0.000 0.197 71 E C 2.028 178.546 176.600 -0.136 0.000 1.004 71 E CA 1.335 57.709 56.400 -0.044 0.000 0.805 71 E CB 0.028 29.693 29.700 -0.059 0.000 0.744 71 E HN 0.329 nan 8.360 nan 0.000 0.451 72 R N -0.912 119.448 120.500 -0.234 0.000 2.193 72 R HA -0.022 4.312 4.340 -0.010 0.000 0.213 72 R C 0.068 175.707 176.300 -1.101 0.000 1.055 72 R CA 0.588 56.291 56.100 -0.661 0.000 0.995 72 R CB 0.222 30.032 30.300 -0.816 0.000 0.893 72 R HN 0.156 nan 8.270 nan 0.000 0.459 73 F N 0.253 120.153 119.950 -0.084 0.000 2.794 73 F HA 0.291 4.811 4.527 -0.011 0.000 0.353 73 F C -1.730 173.986 175.800 -0.141 0.000 1.371 73 F CA -2.156 55.700 58.000 -0.240 0.000 1.173 73 F CB 1.474 40.185 39.000 -0.481 0.000 1.693 73 F HN -0.186 nan 8.300 nan 0.000 0.606 74 P HA -0.161 nan 4.420 nan 0.000 0.222 74 P C 1.359 178.732 177.300 0.122 0.000 1.147 74 P CA 1.444 64.596 63.100 0.087 0.000 0.790 74 P CB 0.298 32.021 31.700 0.039 0.000 0.780 75 S N -2.559 113.214 115.700 0.122 0.000 2.501 75 S HA -0.020 4.444 4.470 -0.010 0.000 0.220 75 S C 0.948 175.733 174.600 0.308 0.000 0.997 75 S CA -0.253 58.062 58.200 0.192 0.000 0.919 75 S CB -1.084 62.239 63.200 0.204 0.000 0.778 75 S HN 0.122 nan 8.310 nan 0.000 0.523 76 H N 2.229 121.397 119.070 0.164 0.000 2.679 76 H HA 0.508 5.057 4.556 -0.011 0.000 0.369 76 H C 0.827 176.066 175.328 -0.147 0.000 1.178 76 H CA -0.293 55.797 56.048 0.070 0.000 1.419 76 H CB 0.411 30.330 29.762 0.262 0.000 1.458 76 H HN 0.278 nan 8.280 nan 0.000 0.605 77 R N 0.702 121.134 120.500 -0.114 0.000 2.705 77 R HA 0.508 4.842 4.340 -0.010 0.000 0.246 77 R C -0.785 175.272 176.300 -0.406 0.000 1.142 77 R CA -0.657 55.349 56.100 -0.157 0.000 1.114 77 R CB 0.994 31.262 30.300 -0.054 0.000 1.256 77 R HN 0.349 nan 8.270 nan 0.000 0.536 78 F N 0.352 120.415 119.950 0.188 0.000 2.588 78 F HA 0.476 4.997 4.527 -0.011 0.000 0.314 78 F C -0.282 175.592 175.800 0.122 0.000 1.134 78 F CA -0.560 57.554 58.000 0.190 0.000 0.961 78 F CB 1.485 40.575 39.000 0.150 0.000 1.239 78 F HN 0.149 nan 8.300 nan 0.000 0.448 79 I N 3.076 123.848 120.570 0.337 0.000 2.436 79 I HA 0.857 5.021 4.170 -0.010 0.000 0.289 79 I C -0.393 175.864 176.117 0.234 0.000 1.010 79 I CA -0.520 60.938 61.300 0.262 0.000 1.098 79 I CB 1.621 39.769 38.000 0.246 0.000 1.266 79 I HN 0.745 nan 8.210 nan 0.000 0.434 80 A N 5.091 127.935 122.820 0.041 0.000 2.540 80 A HA 0.523 4.837 4.320 -0.010 0.000 0.291 80 A C -1.169 175.831 177.584 -0.973 0.000 1.083 80 A CA -0.632 51.164 52.037 -0.402 0.000 0.650 80 A CB 1.547 20.401 19.000 -0.245 0.000 1.292 80 A HN 0.669 nan 8.150 nan 0.000 0.435 90 c N 2.941 121.568 118.600 0.046 0.000 2.687 90 c HA 0.413 4.977 4.570 -0.010 0.000 0.490 90 c C -0.391 173.703 174.090 0.006 0.000 1.265 90 c CA -0.563 55.780 56.329 0.024 0.000 1.569 90 c CB -1.263 41.211 42.510 -0.060 0.000 2.080 90 c HN 0.300 nan 8.230 nan 0.000 0.618 91 V N 2.808 122.734 119.914 0.020 0.000 2.364 91 V HA 0.270 4.384 4.120 -0.010 0.000 0.272 91 V C 0.002 176.083 176.094 -0.022 0.000 1.036 91 V CA -0.292 62.006 62.300 -0.003 0.000 0.880 91 V CB 1.190 33.018 31.823 0.008 0.000 0.991 91 V HN 0.392 nan 8.190 nan 0.000 0.460 92 L N 6.813 128.000 121.223 -0.060 0.000 2.264 92 L HA 0.598 4.932 4.340 -0.010 0.000 0.289 92 L C 0.779 177.569 176.870 -0.133 0.000 1.044 92 L CA 0.635 55.411 54.840 -0.107 0.000 0.807 92 L CB 1.579 43.551 42.059 -0.145 0.000 1.192 92 L HN 0.890 nan 8.230 nan 0.000 0.425 93 T N 0.243 114.722 114.554 -0.126 0.000 2.920 93 T HA 0.271 4.616 4.350 -0.010 0.000 0.292 93 T C 0.866 175.449 174.700 -0.195 0.000 1.093 93 T CA 0.078 62.121 62.100 -0.095 0.000 0.944 93 T CB 0.374 69.232 68.868 -0.017 0.000 1.605 93 T HN 0.636 nan 8.240 nan 0.000 0.590 94 H N -0.457 118.561 119.070 -0.088 0.000 2.592 94 H HA 0.363 4.913 4.556 -0.010 0.000 0.265 94 H C 1.032 176.285 175.328 -0.124 0.000 0.955 94 H CA 0.344 56.332 56.048 -0.100 0.000 1.175 94 H CB 0.120 29.842 29.762 -0.066 0.000 1.433 94 H HN 0.623 nan 8.280 nan 0.000 0.537 95 S N 1.652 117.336 115.700 -0.026 0.000 2.617 95 S HA 0.232 4.696 4.470 -0.010 0.000 0.269 95 S C -2.533 171.927 174.600 -0.234 0.000 1.292 95 S CA -1.713 56.443 58.200 -0.075 0.000 1.010 95 S CB 1.240 64.427 63.200 -0.022 0.000 0.944 95 S HN 0.042 nan 8.310 nan 0.000 0.536 96 P HA 0.126 nan 4.420 nan 0.000 0.263 96 P C -0.214 176.688 177.300 -0.663 0.000 1.195 96 P CA 0.254 62.961 63.100 -0.654 0.000 0.762 96 P CB 0.229 31.556 31.700 -0.621 0.000 0.799 97 T N 0.782 114.818 114.554 -0.864 0.000 2.903 97 T HA 0.576 4.920 4.350 -0.010 0.000 0.299 97 T C -1.525 172.782 174.700 -0.654 0.000 1.093 97 T CA -0.763 61.002 62.100 -0.557 0.000 1.002 97 T CB 0.951 69.624 68.868 -0.325 0.000 1.127 97 T HN 0.223 nan 8.240 nan 0.000 0.488 98 W N 2.597 123.782 121.300 -0.193 0.000 2.376 98 W HA 0.610 5.263 4.660 -0.012 0.000 0.312 98 W C -0.368 176.241 176.519 0.150 0.000 1.060 98 W CA -1.302 56.084 57.345 0.070 0.000 1.221 98 W CB 1.141 30.790 29.460 0.315 0.000 1.281 98 W HN 0.498 nan 8.180 nan 0.000 0.456 99 I N 5.583 126.304 120.570 0.251 0.000 2.331 99 I HA 0.445 4.609 4.170 -0.010 0.000 0.292 99 I C -0.131 176.180 176.117 0.325 0.000 0.998 99 I CA -1.132 60.326 61.300 0.264 0.000 1.267 99 I CB 0.253 38.356 38.000 0.171 0.000 1.386 99 I HN 0.361 nan 8.210 nan 0.000 0.476 100 I N 4.914 125.662 120.570 0.296 0.000 2.569 100 I HA 0.284 4.448 4.170 -0.010 0.000 0.290 100 I C -0.639 175.512 176.117 0.056 0.000 1.088 100 I CA -0.464 60.957 61.300 0.202 0.000 1.047 100 I CB 2.892 40.984 38.000 0.153 0.000 1.237 100 I HN 0.435 nan 8.210 nan 0.000 0.421 101 D N 8.379 128.844 120.400 0.109 0.000 2.464 101 D HA 0.272 4.906 4.640 -0.010 0.000 0.243 101 D C -1.714 174.604 176.300 0.030 0.000 1.104 101 D CA -2.036 51.991 54.000 0.045 0.000 0.883 101 D CB 2.110 43.059 40.800 0.249 0.000 1.050 101 D HN 0.184 nan 8.370 nan 0.000 0.524 102 P HA -0.101 nan 4.420 nan 0.000 0.214 102 P C 0.442 177.755 177.300 0.022 0.000 1.163 102 P CA 1.006 64.096 63.100 -0.016 0.000 0.889 102 P CB 0.735 32.398 31.700 -0.061 0.000 0.790 103 I N -0.347 120.229 120.570 0.010 0.000 2.517 103 I HA 0.268 4.432 4.170 -0.010 0.000 0.280 103 I C -0.626 175.529 176.117 0.064 0.000 1.061 103 I CA -0.817 60.504 61.300 0.035 0.000 1.091 103 I CB 1.598 39.575 38.000 -0.039 0.000 1.205 103 I HN -0.179 nan 8.210 nan 0.000 0.459 104 D N 4.645 125.099 120.400 0.090 0.000 2.225 104 D HA 0.552 5.186 4.640 -0.010 0.000 0.248 104 D C 0.864 177.214 176.300 0.084 0.000 1.096 104 D CA 0.636 54.696 54.000 0.099 0.000 0.863 104 D CB 1.342 42.198 40.800 0.093 0.000 1.156 104 D HN 0.795 nan 8.370 nan 0.000 0.450 105 G N 2.545 111.398 108.800 0.088 0.000 2.173 105 G HA2 -0.273 3.681 3.960 -0.010 0.000 0.174 105 G HA3 -0.273 3.681 3.960 -0.010 0.000 0.174 105 G C 1.028 176.015 174.900 0.145 0.000 1.025 105 G CA 0.476 45.634 45.100 0.097 0.000 0.706 105 G HN 0.661 nan 8.290 nan 0.000 0.499 106 T N -2.876 111.747 114.554 0.114 0.000 2.699 106 T HA -0.259 4.085 4.350 -0.010 0.000 0.268 106 T C 2.445 177.240 174.700 0.159 0.000 1.036 106 T CA 2.184 64.347 62.100 0.104 0.000 1.147 106 T CB -0.625 68.262 68.868 0.031 0.000 0.862 106 T HN 0.929 nan 8.240 nan 0.000 0.446 107 C N 1.847 121.224 119.300 0.128 0.000 2.450 107 C HA 0.019 4.473 4.460 -0.010 0.000 0.279 107 C C 2.740 177.868 174.990 0.229 0.000 1.335 107 C CA 0.659 59.773 59.018 0.159 0.000 1.749 107 C CB -1.714 26.075 27.740 0.081 0.000 1.963 107 C HN 0.525 nan 8.230 nan 0.000 0.501 108 N N 0.385 119.190 118.700 0.175 0.000 2.106 108 N HA -0.109 4.625 4.740 -0.010 0.000 0.188 108 N C 1.491 177.172 175.510 0.285 0.000 1.029 108 N CA 1.384 54.568 53.050 0.223 0.000 0.848 108 N CB -0.898 37.723 38.487 0.223 0.000 1.007 108 N HN 0.582 nan 8.380 nan 0.000 0.423 109 F N 2.135 122.154 119.950 0.115 0.000 2.087 109 F HA -0.239 4.282 4.527 -0.010 0.000 0.299 109 F C 2.146 177.986 175.800 0.066 0.000 1.100 109 F CA 1.145 59.193 58.000 0.080 0.000 1.226 109 F CB -0.534 38.495 39.000 0.048 0.000 0.983 109 F HN -0.199 nan 8.300 nan 0.000 0.479 110 V N -0.298 119.867 119.914 0.418 0.000 2.261 110 V HA -0.344 3.770 4.120 -0.010 0.000 0.246 110 V C 1.995 178.097 176.094 0.014 0.000 1.047 110 V CA 2.536 64.959 62.300 0.204 0.000 1.015 110 V CB -1.037 30.827 31.823 0.069 0.000 0.642 110 V HN 0.391 nan 8.190 nan 0.000 0.446 111 H N -0.202 118.936 119.070 0.113 0.000 2.547 111 H HA 0.201 4.751 4.556 -0.010 0.000 0.266 111 H C 0.873 176.256 175.328 0.093 0.000 0.988 111 H CA -0.022 56.084 56.048 0.097 0.000 1.147 111 H CB -0.059 29.769 29.762 0.110 0.000 1.365 111 H HN 0.335 nan 8.280 nan 0.000 0.589 112 R N -1.663 118.914 120.500 0.129 0.000 3.531 112 R HA -0.213 4.121 4.340 -0.010 0.000 0.280 112 R C -0.936 175.423 176.300 0.099 0.000 1.130 112 R CA 0.316 56.431 56.100 0.026 0.000 0.757 112 R CB -3.011 27.274 30.300 -0.024 0.000 1.218 112 R HN 0.281 nan 8.270 nan 0.000 0.454 113 F N 3.154 123.126 119.950 0.038 0.000 2.438 113 F HA 0.253 4.775 4.527 -0.009 0.000 0.360 113 F C -0.947 174.867 175.800 0.024 0.000 1.118 113 F CA -2.493 55.529 58.000 0.037 0.000 1.164 113 F CB 0.796 39.824 39.000 0.047 0.000 1.131 113 F HN -0.059 nan 8.300 nan 0.000 0.527 114 P HA -0.174 nan 4.420 nan 0.000 0.279 114 P C -0.473 176.894 177.300 0.112 0.000 1.334 114 P CA 0.824 63.913 63.100 -0.019 0.000 0.744 114 P CB -0.476 31.166 31.700 -0.096 0.000 1.173 115 T N 0.337 114.991 114.554 0.167 0.000 3.150 115 T HA 0.383 4.727 4.350 -0.010 0.000 0.383 115 T C -0.245 174.462 174.700 0.012 0.000 1.313 115 T CA -0.497 61.651 62.100 0.081 0.000 1.235 115 T CB 0.936 69.940 68.868 0.226 0.000 1.088 115 T HN -0.013 nan 8.240 nan 0.000 0.556 116 V N 0.109 119.963 119.914 -0.100 0.000 2.841 116 V HA 1.070 5.184 4.120 -0.010 0.000 0.310 116 V C -0.899 175.130 176.094 -0.108 0.000 1.090 116 V CA -0.985 61.308 62.300 -0.012 0.000 0.930 116 V CB 1.648 33.555 31.823 0.140 0.000 1.014 116 V HN 0.797 nan 8.190 nan 0.000 0.425 117 A N 3.275 126.076 122.820 -0.032 0.000 2.532 117 A HA 0.966 5.280 4.320 -0.010 0.000 0.290 117 A C -0.957 176.675 177.584 0.080 0.000 1.143 117 A CA -0.271 51.758 52.037 -0.013 0.000 0.728 117 A CB 2.081 21.047 19.000 -0.055 0.000 1.317 117 A HN 2.265 nan 8.150 nan 0.000 0.414 118 V N 0.304 120.299 119.914 0.134 0.000 2.555 118 V HA 0.803 4.918 4.120 -0.010 0.000 0.302 118 V C -0.421 175.772 176.094 0.165 0.000 1.038 118 V CA -0.012 62.379 62.300 0.152 0.000 0.887 118 V CB 1.737 33.670 31.823 0.183 0.000 0.991 118 V HN 1.219 nan 8.190 nan 0.000 0.434 119 S N 6.607 122.401 115.700 0.157 0.000 2.532 119 S HA 0.759 5.223 4.470 -0.010 0.000 0.299 119 S C -1.005 173.720 174.600 0.209 0.000 1.105 119 S CA -0.642 57.665 58.200 0.178 0.000 1.018 119 S CB 0.970 64.270 63.200 0.166 0.000 1.021 119 S HN 0.679 nan 8.310 nan 0.000 0.483 120 I N 3.826 124.544 120.570 0.246 0.000 2.468 120 I HA 0.513 4.677 4.170 -0.010 0.000 0.285 120 I C 0.419 176.741 176.117 0.341 0.000 1.039 120 I CA -0.714 60.781 61.300 0.324 0.000 1.074 120 I CB 1.924 40.142 38.000 0.363 0.000 1.228 120 I HN 0.710 nan 8.210 nan 0.000 0.436 121 G N 5.049 114.012 108.800 0.272 0.000 2.482 121 G HA2 0.705 4.660 3.960 -0.010 0.000 0.317 121 G HA3 0.705 4.660 3.960 -0.010 0.000 0.317 121 G C -1.889 172.949 174.900 -0.103 0.000 1.241 121 G CA -0.433 44.728 45.100 0.102 0.000 0.967 121 G HN 0.379 nan 8.290 nan 0.000 0.482 122 F N 1.634 121.149 119.950 -0.726 0.000 2.539 122 F HA 0.758 5.279 4.527 -0.009 0.000 0.318 122 F C -0.126 175.175 175.800 -0.833 0.000 1.135 122 F CA -0.872 56.434 58.000 -1.155 0.000 0.915 122 F CB 1.973 39.706 39.000 -2.112 0.000 1.176 122 F HN 0.735 nan 8.300 nan 0.000 0.440 123 A N 4.745 126.713 122.820 -1.419 0.000 2.380 123 A HA 0.905 5.219 4.320 -0.010 0.000 0.315 123 A C -1.835 175.024 177.584 -1.208 0.000 1.101 123 A CA -0.800 50.632 52.037 -1.007 0.000 0.771 123 A CB 1.897 20.543 19.000 -0.589 0.000 1.287 123 A HN 1.091 nan 8.150 nan 0.000 0.436 124 V N 1.918 121.420 119.914 -0.687 0.000 2.969 124 V HA 0.617 4.731 4.120 -0.010 0.000 0.304 124 V C 0.026 175.973 176.094 -0.244 0.000 1.192 124 V CA -0.514 61.506 62.300 -0.468 0.000 0.962 124 V CB 1.640 33.276 31.823 -0.313 0.000 1.045 124 V HN 1.051 nan 8.190 nan 0.000 0.428 125 R N 3.886 124.293 120.500 -0.154 0.000 3.641 125 R HA -0.213 4.121 4.340 -0.010 0.000 0.286 125 R C 0.686 176.890 176.300 -0.161 0.000 1.153 125 R CA 1.114 57.195 56.100 -0.032 0.000 0.775 125 R CB -1.628 28.679 30.300 0.010 0.000 1.215 125 R HN 1.024 nan 8.270 nan 0.000 0.474 126 Q N -0.963 118.643 119.800 -0.324 0.000 2.494 126 Q HA -0.223 4.111 4.340 -0.010 0.000 0.266 126 Q C -1.080 174.762 176.000 -0.264 0.000 1.053 126 Q CA 1.866 57.432 55.803 -0.396 0.000 1.029 126 Q CB -0.382 27.947 28.738 -0.682 0.000 1.423 126 Q HN 0.632 nan 8.270 nan 0.000 0.516 127 E N -0.102 119.961 120.200 -0.228 0.000 2.340 127 E HA 0.420 4.764 4.350 -0.010 0.000 0.273 127 E C -0.804 175.675 176.600 -0.202 0.000 0.891 127 E CA -0.915 55.382 56.400 -0.171 0.000 0.757 127 E CB 1.304 30.939 29.700 -0.108 0.000 1.231 127 E HN 0.195 nan 8.360 nan 0.000 0.439 128 L N 3.032 124.158 121.223 -0.162 0.000 2.433 128 L HA 0.070 4.404 4.340 -0.010 0.000 0.275 128 L C 1.417 178.216 176.870 -0.118 0.000 1.128 128 L CA 0.018 54.755 54.840 -0.171 0.000 0.875 128 L CB 0.233 42.224 42.059 -0.113 0.000 1.171 128 L HN 0.571 nan 8.230 nan 0.000 0.463 129 E N 3.629 123.730 120.200 -0.164 0.000 2.057 129 E HA 0.078 4.422 4.350 -0.010 0.000 0.190 129 E C -0.145 176.525 176.600 0.115 0.000 0.969 129 E CA 0.866 57.261 56.400 -0.008 0.000 0.812 129 E CB 0.475 30.217 29.700 0.070 0.000 0.777 129 E HN 0.535 nan 8.360 nan 0.000 0.455 130 F N -2.499 117.493 119.950 0.069 0.000 2.693 130 F HA 0.696 5.220 4.527 -0.005 0.000 0.309 130 F C -0.355 175.528 175.800 0.137 0.000 1.129 130 F CA -1.118 56.933 58.000 0.084 0.000 0.948 130 F CB 1.312 40.356 39.000 0.074 0.000 1.315 130 F HN -0.120 nan 8.300 nan 0.000 0.447 131 G N 0.727 109.852 108.800 0.541 0.000 2.620 131 G HA2 0.638 4.592 3.960 -0.010 0.000 0.301 131 G HA3 0.638 4.592 3.960 -0.010 0.000 0.301 131 G C -2.393 172.768 174.900 0.436 0.000 1.347 131 G CA -1.180 44.167 45.100 0.412 0.000 0.971 131 G HN 0.801 nan 8.290 nan 0.000 0.488 132 V N 2.332 122.465 119.914 0.365 0.000 2.569 132 V HA 0.512 4.626 4.120 -0.010 0.000 0.301 132 V C -0.535 175.707 176.094 0.247 0.000 1.044 132 V CA -0.502 61.964 62.300 0.277 0.000 0.874 132 V CB 1.444 33.374 31.823 0.178 0.000 1.002 132 V HN 0.673 nan 8.190 nan 0.000 0.424 133 I N 4.882 125.613 120.570 0.269 0.000 2.466 133 I HA 0.460 4.624 4.170 -0.010 0.000 0.289 133 I C -1.393 174.954 176.117 0.382 0.000 1.026 133 I CA -0.690 60.767 61.300 0.261 0.000 1.078 133 I CB 2.161 40.256 38.000 0.159 0.000 1.249 133 I HN 0.663 nan 8.210 nan 0.000 0.429 134 Y N 5.480 125.886 120.300 0.177 0.000 2.328 134 Y HA 0.343 4.884 4.550 -0.015 0.000 0.336 134 Y C -0.165 175.854 175.900 0.198 0.000 0.960 134 Y CA -0.753 57.458 58.100 0.184 0.000 1.134 134 Y CB 1.069 39.597 38.460 0.115 0.000 1.166 134 Y HN 0.577 nan 8.280 nan 0.000 0.464 135 H N 6.399 125.300 119.070 -0.281 0.000 3.067 135 H HA 0.139 4.691 4.556 -0.008 0.000 0.265 135 H C 0.658 175.611 175.328 -0.625 0.000 1.234 135 H CA -0.314 55.565 56.048 -0.282 0.000 1.452 135 H CB 0.223 29.934 29.762 -0.085 0.000 1.527 135 H HN 1.056 nan 8.280 nan 0.000 0.486 136 C N 2.338 121.468 119.300 -0.285 0.000 2.336 136 C HA -0.280 4.174 4.460 -0.010 0.000 0.275 136 C C 2.868 177.823 174.990 -0.060 0.000 1.175 136 C CA 1.829 60.737 59.018 -0.183 0.000 1.771 136 C CB -1.139 26.618 27.740 0.028 0.000 2.030 136 C HN 0.981 nan 8.230 nan 0.000 0.442 137 T N -0.118 114.495 114.554 0.098 0.000 2.701 137 T HA -0.149 4.195 4.350 -0.010 0.000 0.263 137 T C 1.326 176.004 174.700 -0.036 0.000 1.040 137 T CA 1.544 63.677 62.100 0.055 0.000 1.147 137 T CB -0.567 68.347 68.868 0.076 0.000 0.865 137 T HN 0.668 nan 8.240 nan 0.000 0.426 138 E N 1.492 121.593 120.200 -0.164 0.000 2.511 138 E HA 0.039 4.383 4.350 -0.010 0.000 0.196 138 E C -0.371 176.079 176.600 -0.250 0.000 1.066 138 E CA -0.080 56.105 56.400 -0.358 0.000 0.871 138 E CB -0.321 28.908 29.700 -0.785 0.000 0.863 138 E HN 0.633 nan 8.360 nan 0.000 0.520 139 E N 1.297 121.363 120.200 -0.223 0.000 2.246 139 E HA -0.246 4.098 4.350 -0.010 0.000 0.173 139 E C -0.572 175.984 176.600 -0.072 0.000 1.532 139 E CA 0.359 56.669 56.400 -0.151 0.000 0.672 139 E CB -0.878 28.852 29.700 0.051 0.000 1.078 139 E HN 0.217 nan 8.360 nan 0.000 0.338 140 R N 1.216 121.629 120.500 -0.145 0.000 2.513 140 R HA 0.426 4.760 4.340 -0.010 0.000 0.301 140 R C -0.758 175.584 176.300 0.069 0.000 0.968 140 R CA -1.157 54.892 56.100 -0.085 0.000 0.872 140 R CB 1.472 31.678 30.300 -0.157 0.000 1.177 140 R HN 0.107 nan 8.270 nan 0.000 0.444 141 L N 4.470 125.726 121.223 0.055 0.000 2.283 141 L HA 0.362 4.696 4.340 -0.010 0.000 0.281 141 L C -1.343 175.533 176.870 0.009 0.000 1.033 141 L CA -0.500 54.447 54.840 0.180 0.000 0.848 141 L CB 0.244 42.384 42.059 0.136 0.000 1.226 141 L HN 0.424 nan 8.230 nan 0.000 0.429 142 Y N 2.776 123.181 120.300 0.175 0.000 2.299 142 Y HA 0.631 5.182 4.550 0.001 0.000 0.326 142 Y C 0.859 176.864 175.900 0.174 0.000 1.164 142 Y CA -0.033 58.156 58.100 0.148 0.000 1.234 142 Y CB 1.542 40.064 38.460 0.103 0.000 1.219 142 Y HN 0.651 nan 8.280 nan 0.000 0.497 143 T N -0.291 114.466 114.554 0.338 0.000 3.012 143 T HA 0.770 5.114 4.350 -0.010 0.000 0.330 143 T C -0.574 174.327 174.700 0.334 0.000 1.321 143 T CA -0.861 61.455 62.100 0.359 0.000 1.067 143 T CB 1.435 70.552 68.868 0.415 0.000 1.235 143 T HN 0.934 nan 8.240 nan 0.000 0.479 144 G N 1.228 110.212 108.800 0.306 0.000 2.660 144 G HA2 0.778 4.732 3.960 -0.010 0.000 0.294 144 G HA3 0.778 4.732 3.960 -0.010 0.000 0.294 144 G C -1.587 173.391 174.900 0.130 0.000 1.369 144 G CA -1.141 44.067 45.100 0.181 0.000 0.912 144 G HN 0.817 nan 8.290 nan 0.000 0.479 145 R N -0.182 120.328 120.500 0.017 0.000 2.566 145 R HA 0.357 4.691 4.340 -0.010 0.000 0.271 145 R C -0.549 175.747 176.300 -0.007 0.000 1.071 145 R CA -1.134 54.929 56.100 -0.062 0.000 0.915 145 R CB 2.326 32.377 30.300 -0.415 0.000 1.228 145 R HN 0.567 nan 8.270 nan 0.000 0.449 146 R N 1.018 121.547 120.500 0.048 0.000 2.486 146 R HA -0.059 4.275 4.340 -0.010 0.000 0.304 146 R C 0.907 177.251 176.300 0.074 0.000 0.913 146 R CA 1.988 58.130 56.100 0.070 0.000 1.124 146 R CB -0.385 29.983 30.300 0.114 0.000 0.891 146 R HN 0.901 nan 8.270 nan 0.000 0.410 147 G N 4.051 112.884 108.800 0.055 0.000 2.200 147 G HA2 -0.373 3.581 3.960 -0.010 0.000 0.267 147 G HA3 -0.373 3.581 3.960 -0.010 0.000 0.267 147 G C 0.574 175.510 174.900 0.060 0.000 0.993 147 G CA 0.969 46.104 45.100 0.058 0.000 0.701 147 G HN 0.708 nan 8.290 nan 0.000 0.524 148 R N -0.351 120.174 120.500 0.041 0.000 2.535 148 R HA 0.467 4.801 4.340 -0.010 0.000 0.323 148 R C 1.303 177.656 176.300 0.088 0.000 0.979 148 R CA 0.301 56.435 56.100 0.056 0.000 1.120 148 R CB 0.717 31.010 30.300 -0.012 0.000 1.306 148 R HN 1.371 nan 8.270 nan 0.000 0.540 149 G N 1.091 109.892 108.800 0.001 0.000 2.795 149 G HA2 -0.090 3.864 3.960 -0.010 0.000 0.664 149 G HA3 -0.090 3.864 3.960 -0.010 0.000 0.664 149 G C -0.747 174.033 174.900 -0.199 0.000 1.381 149 G CA -0.494 44.526 45.100 -0.134 0.000 0.853 149 G HN 0.340 nan 8.290 nan 0.000 0.545 150 A N -0.447 122.133 122.820 -0.401 0.000 2.311 150 A HA 0.997 5.311 4.320 -0.010 0.000 0.334 150 A C -0.847 176.368 177.584 -0.614 0.000 1.139 150 A CA -0.438 51.443 52.037 -0.261 0.000 0.830 150 A CB 1.131 20.074 19.000 -0.094 0.000 1.234 150 A HN 1.564 nan 8.150 nan 0.000 0.483 151 F N -0.338 119.662 119.950 0.084 0.000 2.604 151 F HA 0.441 4.966 4.527 -0.005 0.000 0.316 151 F C -0.329 175.478 175.800 0.013 0.000 1.136 151 F CA -0.564 57.465 58.000 0.048 0.000 0.989 151 F CB 1.855 40.875 39.000 0.034 0.000 1.258 151 F HN 0.648 nan 8.300 nan 0.000 0.451 152 C N 4.742 124.101 119.300 0.099 0.000 2.271 152 C HA 0.549 5.003 4.460 -0.010 0.000 0.323 152 C C -0.292 174.645 174.990 -0.089 0.000 1.245 152 C CA -0.747 58.149 59.018 -0.204 0.000 1.548 152 C CB -1.224 26.249 27.740 -0.444 0.000 2.214 152 C HN 0.835 nan 8.230 nan 0.000 0.477 153 N N 4.202 122.856 118.700 -0.076 0.000 2.650 153 N HA -0.174 4.560 4.740 -0.010 0.000 0.272 153 N C 1.052 176.565 175.510 0.005 0.000 1.058 153 N CA 1.877 54.907 53.050 -0.034 0.000 0.765 153 N CB -1.168 37.286 38.487 -0.055 0.000 0.902 153 N HN 1.663 nan 8.380 nan 0.000 0.551 154 G N -1.434 107.378 108.800 0.020 0.000 2.228 154 G HA2 -0.396 3.558 3.960 -0.010 0.000 0.270 154 G HA3 -0.396 3.558 3.960 -0.010 0.000 0.270 154 G C 0.139 175.123 174.900 0.139 0.000 0.976 154 G CA 1.077 46.174 45.100 -0.005 0.000 0.636 154 G HN 0.642 nan 8.290 nan 0.000 0.542 155 Q N -0.174 119.747 119.800 0.201 0.000 2.230 155 Q HA 0.660 4.994 4.340 -0.010 0.000 0.253 155 Q C 0.469 176.665 176.000 0.327 0.000 0.919 155 Q CA -0.755 55.181 55.803 0.222 0.000 0.908 155 Q CB 0.753 29.551 28.738 0.099 0.000 1.245 155 Q HN 0.454 nan 8.270 nan 0.000 0.437 156 R N 3.073 123.706 120.500 0.222 0.000 2.347 156 R HA 0.311 4.645 4.340 -0.010 0.000 0.304 156 R C -0.852 175.369 176.300 -0.132 0.000 1.072 156 R CA -0.165 55.841 56.100 -0.156 0.000 0.980 156 R CB 0.197 30.419 30.300 -0.130 0.000 0.986 156 R HN 0.613 nan 8.270 nan 0.000 0.448 157 L N 4.359 125.458 121.223 -0.207 0.000 2.357 157 L HA 0.536 4.870 4.340 -0.010 0.000 0.273 157 L C 0.186 177.010 176.870 -0.078 0.000 1.080 157 L CA -0.661 54.136 54.840 -0.071 0.000 0.803 157 L CB 1.328 43.384 42.059 -0.005 0.000 1.174 157 L HN 0.637 nan 8.230 nan 0.000 0.443 158 R N 1.345 121.831 120.500 -0.022 0.000 2.515 158 R HA 0.445 4.779 4.340 -0.010 0.000 0.278 158 R C -0.936 175.369 176.300 0.007 0.000 1.107 158 R CA -0.628 55.461 56.100 -0.019 0.000 0.945 158 R CB 1.793 32.082 30.300 -0.019 0.000 1.219 158 R HN 0.477 nan 8.270 nan 0.000 0.434 159 V N 1.952 121.870 119.914 0.007 0.000 3.287 159 V HA 0.113 4.227 4.120 -0.010 0.000 0.306 159 V C 1.425 177.532 176.094 0.022 0.000 1.103 159 V CA 0.612 62.924 62.300 0.020 0.000 1.159 159 V CB 1.406 33.239 31.823 0.017 0.000 1.036 159 V HN 1.026 nan 8.190 nan 0.000 0.487 160 S N 1.079 116.797 115.700 0.030 0.000 2.370 160 S HA 0.032 4.496 4.470 -0.010 0.000 0.226 160 S C 1.795 176.407 174.600 0.020 0.000 1.033 160 S CA 1.568 59.785 58.200 0.028 0.000 1.011 160 S CB -0.996 62.225 63.200 0.035 0.000 0.852 160 S HN 2.808 nan 8.310 nan 0.000 0.457 161 G N 0.387 109.197 108.800 0.018 0.000 2.176 161 G HA2 -0.258 3.696 3.960 -0.010 0.000 0.253 161 G HA3 -0.258 3.696 3.960 -0.010 0.000 0.253 161 G C -0.128 174.779 174.900 0.011 0.000 0.979 161 G CA 0.304 45.411 45.100 0.012 0.000 0.641 161 G HN 0.811 nan 8.290 nan 0.000 0.530 162 E N 0.893 121.102 120.200 0.015 0.000 2.415 162 E HA 0.522 4.866 4.350 -0.010 0.000 0.262 162 E C 1.623 178.227 176.600 0.007 0.000 1.038 162 E CA 0.992 57.399 56.400 0.012 0.000 0.921 162 E CB 0.689 30.401 29.700 0.019 0.000 0.950 162 E HN 0.576 nan 8.360 nan 0.000 0.438 163 T N -0.220 114.333 114.554 -0.000 0.000 3.010 163 T HA 0.120 4.464 4.350 -0.010 0.000 0.252 163 T C 0.261 174.954 174.700 -0.011 0.000 0.963 163 T CA -0.063 62.035 62.100 -0.004 0.000 0.952 163 T CB -0.101 68.763 68.868 -0.007 0.000 1.182 163 T HN 0.364 nan 8.240 nan 0.000 0.495 164 D N 1.524 121.914 120.400 -0.016 0.000 2.383 164 D HA 0.178 4.812 4.640 -0.010 0.000 0.252 164 D C 0.981 177.265 176.300 -0.027 0.000 1.166 164 D CA -0.571 53.412 54.000 -0.027 0.000 0.879 164 D CB 1.319 42.096 40.800 -0.038 0.000 1.164 164 D HN 0.108 nan 8.370 nan 0.000 0.462 165 L N 3.811 125.014 121.223 -0.032 0.000 2.156 165 L HA -0.073 4.261 4.340 -0.010 0.000 0.208 165 L C 2.047 178.898 176.870 -0.032 0.000 1.095 165 L CA 1.787 56.610 54.840 -0.028 0.000 0.770 165 L CB -0.714 41.321 42.059 -0.040 0.000 0.914 165 L HN 0.540 nan 8.230 nan 0.000 0.439 166 S N -1.773 113.891 115.700 -0.060 0.000 2.555 166 S HA -0.076 4.389 4.470 -0.010 0.000 0.230 166 S C 1.514 176.024 174.600 -0.149 0.000 0.978 166 S CA 0.566 58.715 58.200 -0.085 0.000 0.934 166 S CB -0.461 62.679 63.200 -0.101 0.000 0.766 166 S HN 0.544 nan 8.310 nan 0.000 0.533 167 K N 0.931 121.267 120.400 -0.107 0.000 2.414 167 K HA 0.457 4.771 4.320 -0.010 0.000 0.204 167 K C 0.062 176.680 176.600 0.030 0.000 1.026 167 K CA 0.012 56.226 56.287 -0.123 0.000 1.108 167 K CB 0.970 33.416 32.500 -0.089 0.000 0.855 167 K HN 0.417 nan 8.250 nan 0.000 0.517 168 A N 1.317 124.174 122.820 0.061 0.000 2.312 168 A HA 0.497 4.811 4.320 -0.010 0.000 0.328 168 A C -1.004 176.650 177.584 0.116 0.000 1.158 168 A CA -0.611 51.476 52.037 0.083 0.000 0.821 168 A CB 0.713 19.743 19.000 0.050 0.000 1.170 168 A HN 0.191 nan 8.150 nan 0.000 0.490 169 L N 3.238 124.513 121.223 0.087 0.000 2.280 169 L HA 0.605 4.939 4.340 -0.010 0.000 0.287 169 L C -0.737 176.171 176.870 0.063 0.000 1.023 169 L CA -0.119 54.757 54.840 0.060 0.000 0.819 169 L CB 1.145 43.224 42.059 0.035 0.000 1.212 169 L HN 0.395 nan 8.230 nan 0.000 0.420 170 V N 6.058 126.009 119.914 0.061 0.000 2.581 170 V HA 0.547 4.661 4.120 -0.010 0.000 0.303 170 V C -0.287 175.832 176.094 0.042 0.000 1.041 170 V CA -0.670 61.674 62.300 0.073 0.000 0.907 170 V CB 1.744 33.626 31.823 0.098 0.000 0.994 170 V HN 0.547 nan 8.190 nan 0.000 0.442 171 L N 3.101 124.343 121.223 0.031 0.000 2.333 171 L HA 0.896 5.230 4.340 -0.010 0.000 0.269 171 L C 0.024 176.661 176.870 -0.388 0.000 1.010 171 L CA 0.228 55.059 54.840 -0.014 0.000 0.818 171 L CB 2.124 44.306 42.059 0.205 0.000 1.306 171 L HN 0.830 nan 8.230 nan 0.000 0.430 172 T N 0.459 114.760 114.554 -0.423 0.000 2.886 172 T HA 0.601 4.945 4.350 -0.010 0.000 0.330 172 T C -1.531 173.012 174.700 -0.262 0.000 1.488 172 T CA -0.562 61.060 62.100 -0.797 0.000 1.054 172 T CB 1.205 69.295 68.868 -1.297 0.000 1.348 172 T HN 0.548 nan 8.240 nan 0.000 0.489 173 E N 1.542 121.642 120.200 -0.167 0.000 2.428 173 E HA 0.615 4.959 4.350 -0.010 0.000 0.259 173 E C -0.678 175.998 176.600 0.128 0.000 0.930 173 E CA -0.813 55.614 56.400 0.046 0.000 0.823 173 E CB 1.612 31.354 29.700 0.071 0.000 1.403 173 E HN 0.619 nan 8.360 nan 0.000 0.415 174 I N 0.794 121.353 120.570 -0.018 0.000 2.433 174 I HA 0.342 4.506 4.170 -0.010 0.000 0.292 174 I C 0.983 177.068 176.117 -0.053 0.000 1.001 174 I CA -0.841 60.398 61.300 -0.101 0.000 1.119 174 I CB 1.739 39.492 38.000 -0.411 0.000 1.289 174 I HN 0.494 nan 8.210 nan 0.000 0.438 175 G N 5.438 114.231 108.800 -0.012 0.000 2.597 175 G HA2 0.076 4.030 3.960 -0.010 0.000 0.283 175 G HA3 0.076 4.030 3.960 -0.010 0.000 0.283 175 G C -1.912 172.961 174.900 -0.045 0.000 1.319 175 G CA -0.440 44.637 45.100 -0.038 0.000 1.054 175 G HN 0.469 nan 8.290 nan 0.000 0.583 176 P HA 0.110 nan 4.420 nan 0.000 0.236 176 P C 0.347 177.648 177.300 0.002 0.000 1.177 176 P CA 0.403 63.503 63.100 0.000 0.000 0.773 176 P CB 0.272 32.001 31.700 0.049 0.000 0.878 177 K N 0.482 120.883 120.400 0.001 0.000 2.258 177 K HA 0.181 4.495 4.320 -0.010 0.000 0.264 177 K C 1.000 177.589 176.600 -0.019 0.000 1.007 177 K CA 0.172 56.462 56.287 0.004 0.000 0.941 177 K CB 0.528 33.038 32.500 0.017 0.000 0.966 177 K HN -0.064 nan 8.250 nan 0.000 0.480 178 R N 1.021 121.513 120.500 -0.014 0.000 2.590 178 R HA 0.063 4.397 4.340 -0.010 0.000 0.410 178 R C -0.690 175.600 176.300 -0.016 0.000 1.010 178 R CA -0.409 55.675 56.100 -0.027 0.000 1.155 178 R CB -0.340 29.944 30.300 -0.026 0.000 1.455 178 R HN 0.819 nan 8.270 nan 0.000 0.567 179 D N -0.436 119.961 120.400 -0.005 0.000 2.399 179 D HA 0.093 4.728 4.640 -0.010 0.000 0.241 179 D C -1.667 174.632 176.300 -0.002 0.000 1.133 179 D CA -1.353 52.646 54.000 -0.001 0.000 0.890 179 D CB 1.030 41.833 40.800 0.005 0.000 1.201 179 D HN -0.243 nan 8.370 nan 0.000 0.432 180 P HA -0.242 nan 4.420 nan 0.000 0.218 180 P C 0.986 178.287 177.300 0.001 0.000 1.146 180 P CA 2.024 65.123 63.100 -0.001 0.000 0.820 180 P CB 0.066 31.765 31.700 -0.001 0.000 0.778 181 A N -0.434 122.386 122.820 -0.001 0.000 1.840 181 A HA -0.162 4.152 4.320 -0.010 0.000 0.214 181 A C 2.314 179.896 177.584 -0.003 0.000 1.198 181 A CA 2.497 54.531 52.037 -0.006 0.000 0.608 181 A CB -1.926 17.069 19.000 -0.008 0.000 0.839 181 A HN 0.320 nan 8.150 nan 0.000 0.443 182 T N -1.670 112.887 114.554 0.006 0.000 2.803 182 T HA -0.099 4.245 4.350 -0.010 0.000 0.269 182 T C 1.713 176.448 174.700 0.058 0.000 1.052 182 T CA 1.411 63.525 62.100 0.023 0.000 1.136 182 T CB -0.368 68.517 68.868 0.028 0.000 0.864 182 T HN 0.116 nan 8.240 nan 0.000 0.467 183 L N 0.835 122.081 121.223 0.037 0.000 2.093 183 L HA 0.093 4.427 4.340 -0.010 0.000 0.208 183 L C 2.663 179.591 176.870 0.097 0.000 1.085 183 L CA 1.695 56.569 54.840 0.057 0.000 0.755 183 L CB -0.937 41.127 42.059 0.008 0.000 0.904 183 L HN 0.379 nan 8.230 nan 0.000 0.435 184 K N -0.444 119.984 120.400 0.046 0.000 2.097 184 K HA -0.193 4.121 4.320 -0.010 0.000 0.205 184 K C 1.964 178.574 176.600 0.017 0.000 1.050 184 K CA 0.887 57.190 56.287 0.027 0.000 0.938 184 K CB -0.136 32.363 32.500 -0.002 0.000 0.718 184 K HN 0.049 nan 8.250 nan 0.000 0.442 185 L N 0.336 121.560 121.223 0.002 0.000 2.072 185 L HA -0.060 4.275 4.340 -0.010 0.000 0.205 185 L C 1.937 178.809 176.870 0.003 0.000 1.079 185 L CA 1.374 56.176 54.840 -0.064 0.000 0.752 185 L CB -0.521 41.440 42.059 -0.162 0.000 0.906 185 L HN 0.082 nan 8.230 nan 0.000 0.436 186 F N -0.205 119.732 119.950 -0.022 0.000 2.095 186 F HA -0.264 4.257 4.527 -0.010 0.000 0.298 186 F C 2.040 177.867 175.800 0.045 0.000 1.104 186 F CA 1.988 60.011 58.000 0.039 0.000 1.232 186 F CB -0.241 38.773 39.000 0.022 0.000 0.987 186 F HN 0.057 nan 8.300 nan 0.000 0.475 187 L N -0.782 120.538 121.223 0.161 0.000 2.156 187 L HA -0.172 4.162 4.340 -0.010 0.000 0.208 187 L C 2.426 179.274 176.870 -0.036 0.000 1.095 187 L CA 1.141 56.022 54.840 0.068 0.000 0.770 187 L CB -0.704 41.429 42.059 0.125 0.000 0.914 187 L HN 0.082 nan 8.230 nan 0.000 0.439 188 S N -0.121 115.553 115.700 -0.043 0.000 2.357 188 S HA -0.129 4.335 4.470 -0.010 0.000 0.221 188 S C 1.655 176.194 174.600 -0.100 0.000 1.031 188 S CA 1.406 59.567 58.200 -0.066 0.000 0.982 188 S CB -0.445 62.713 63.200 -0.070 0.000 0.853 188 S HN 0.487 nan 8.310 nan 0.000 0.458 189 N N 1.029 119.649 118.700 -0.133 0.000 2.120 189 N HA -0.101 4.633 4.740 -0.010 0.000 0.188 189 N C 1.826 177.228 175.510 -0.179 0.000 1.024 189 N CA 1.319 54.262 53.050 -0.178 0.000 0.852 189 N CB -0.219 38.174 38.487 -0.156 0.000 1.003 189 N HN 0.237 nan 8.380 nan 0.000 0.424 190 M N 1.601 121.090 119.600 -0.184 0.000 2.080 190 M HA -0.207 4.267 4.480 -0.010 0.000 0.260 190 M C 1.976 178.230 176.300 -0.076 0.000 1.068 190 M CA 1.667 56.874 55.300 -0.154 0.000 1.109 190 M CB -0.151 32.298 32.600 -0.252 0.000 1.342 190 M HN 0.108 nan 8.290 nan 0.000 0.405 191 E N -0.451 119.711 120.200 -0.063 0.000 2.017 191 E HA -0.242 4.102 4.350 -0.010 0.000 0.193 191 E C 2.094 178.693 176.600 -0.001 0.000 0.997 191 E CA 1.616 58.001 56.400 -0.024 0.000 0.804 191 E CB -0.083 29.600 29.700 -0.028 0.000 0.757 191 E HN 0.535 nan 8.360 nan 0.000 0.448 192 R N 0.400 120.884 120.500 -0.028 0.000 2.103 192 R HA -0.173 4.161 4.340 -0.010 0.000 0.234 192 R C 2.690 178.995 176.300 0.008 0.000 1.132 192 R CA 1.792 57.895 56.100 0.004 0.000 0.925 192 R CB -0.763 29.507 30.300 -0.050 0.000 0.842 192 R HN 0.278 nan 8.270 nan 0.000 0.430 193 L N 0.567 121.743 121.223 -0.078 0.000 2.013 193 L HA -0.226 4.108 4.340 -0.010 0.000 0.212 193 L C 2.241 179.090 176.870 -0.034 0.000 1.073 193 L CA 1.131 55.916 54.840 -0.092 0.000 0.753 193 L CB -0.227 41.740 42.059 -0.153 0.000 0.890 193 L HN 0.214 nan 8.230 nan 0.000 0.432 194 L N -0.606 120.614 121.223 -0.005 0.000 2.131 194 L HA -0.277 4.057 4.340 -0.010 0.000 0.210 194 L C 2.497 179.395 176.870 0.046 0.000 1.092 194 L CA 1.863 56.715 54.840 0.020 0.000 0.759 194 L CB -0.881 41.192 42.059 0.023 0.000 0.903 194 L HN 0.421 nan 8.230 nan 0.000 0.435 195 H N -0.447 118.605 119.070 -0.030 0.000 2.270 195 H HA -0.114 4.436 4.556 -0.010 0.000 0.299 195 H C 1.686 177.001 175.328 -0.022 0.000 1.077 195 H CA 1.097 57.130 56.048 -0.025 0.000 1.294 195 H CB 0.179 29.922 29.762 -0.032 0.000 1.371 195 H HN 0.333 nan 8.280 nan 0.000 0.491 196 A N 1.011 123.616 122.820 -0.359 0.000 2.310 196 A HA -0.118 4.196 4.320 -0.010 0.000 0.206 196 A C 0.862 178.318 177.584 -0.213 0.000 1.253 196 A CA 1.243 53.056 52.037 -0.374 0.000 0.768 196 A CB -0.850 18.030 19.000 -0.201 0.000 0.755 196 A HN 0.716 nan 8.150 nan 0.000 0.505 197 K N -2.975 117.335 120.400 -0.150 0.000 3.192 197 K HA -0.180 4.134 4.320 -0.010 0.000 0.278 197 K C 0.245 176.830 176.600 -0.024 0.000 1.164 197 K CA 0.247 56.493 56.287 -0.069 0.000 0.816 197 K CB -2.462 29.987 32.500 -0.086 0.000 1.256 197 K HN 0.913 nan 8.250 nan 0.000 0.497 198 A N 0.286 123.103 122.820 -0.006 0.000 2.511 198 A HA -0.006 4.308 4.320 -0.010 0.000 0.242 198 A C 1.087 178.733 177.584 0.104 0.000 1.069 198 A CA 0.437 52.494 52.037 0.035 0.000 0.763 198 A CB 0.098 19.117 19.000 0.031 0.000 1.001 198 A HN 0.500 nan 8.150 nan 0.000 0.498 199 H N 1.605 120.671 119.070 -0.007 0.000 2.421 199 H HA 0.098 4.648 4.556 -0.010 0.000 0.298 199 H C 1.008 176.338 175.328 0.003 0.000 1.087 199 H CA 0.682 56.729 56.048 -0.003 0.000 1.330 199 H CB 0.350 30.111 29.762 -0.001 0.000 1.388 199 H HN 0.832 nan 8.280 nan 0.000 0.526 200 G N -0.567 108.268 108.800 0.059 0.000 2.579 200 G HA2 0.385 4.339 3.960 -0.010 0.000 0.292 200 G HA3 0.385 4.339 3.960 -0.010 0.000 0.292 200 G C -1.558 173.349 174.900 0.012 0.000 1.484 200 G CA -0.173 44.918 45.100 -0.015 0.000 0.813 200 G HN 0.259 nan 8.290 nan 0.000 0.515 201 V N -1.628 118.291 119.914 0.008 0.000 2.864 201 V HA 0.969 5.083 4.120 -0.010 0.000 0.314 201 V C -0.756 175.346 176.094 0.013 0.000 1.073 201 V CA -1.371 60.939 62.300 0.017 0.000 0.956 201 V CB 2.064 33.900 31.823 0.022 0.000 1.023 201 V HN 0.837 nan 8.190 nan 0.000 0.435 202 R N 1.798 122.307 120.500 0.015 0.000 2.673 202 R HA 0.798 5.132 4.340 -0.010 0.000 0.281 202 R C -1.786 174.535 176.300 0.035 0.000 0.991 202 R CA -0.698 55.418 56.100 0.027 0.000 0.896 202 R CB 2.267 32.583 30.300 0.026 0.000 1.201 202 R HN 0.708 nan 8.270 nan 0.000 0.457 203 V N 4.337 124.279 119.914 0.047 0.000 2.462 203 V HA 0.316 4.430 4.120 -0.010 0.000 0.288 203 V C 1.061 177.175 176.094 0.033 0.000 1.020 203 V CA -0.542 61.785 62.300 0.044 0.000 0.857 203 V CB 1.543 33.395 31.823 0.049 0.000 1.013 203 V HN 0.839 nan 8.190 nan 0.000 0.431 204 I N 1.059 121.668 120.570 0.064 0.000 4.082 204 I HA 0.572 4.736 4.170 -0.010 0.000 0.337 204 I C 1.199 177.327 176.117 0.017 0.000 1.352 204 I CA 0.541 61.891 61.300 0.083 0.000 1.097 204 I CB 0.714 38.823 38.000 0.181 0.000 1.048 204 I HN 0.792 nan 8.210 nan 0.000 0.393 205 G N 1.868 110.659 108.800 -0.016 0.000 2.136 205 G HA2 -0.262 3.692 3.960 -0.010 0.000 0.242 205 G HA3 -0.262 3.692 3.960 -0.010 0.000 0.242 205 G C 0.178 175.091 174.900 0.023 0.000 0.989 205 G CA 0.303 45.381 45.100 -0.036 0.000 0.682 205 G HN 0.695 nan 8.290 nan 0.000 0.522 206 S N -0.448 115.279 115.700 0.046 0.000 2.536 206 S HA 0.589 5.054 4.470 -0.010 0.000 0.246 206 S C 1.310 175.921 174.600 0.018 0.000 1.077 206 S CA 0.835 59.053 58.200 0.031 0.000 1.091 206 S CB 0.626 63.829 63.200 0.006 0.000 1.148 206 S HN 1.457 nan 8.310 nan 0.000 0.447 207 S N 3.044 118.752 115.700 0.015 0.000 2.368 207 S HA -0.153 4.311 4.470 -0.010 0.000 0.224 207 S C 2.179 176.641 174.600 -0.230 0.000 1.029 207 S CA 1.920 60.081 58.200 -0.065 0.000 0.988 207 S CB -1.340 61.858 63.200 -0.003 0.000 0.838 207 S HN 1.026 nan 8.310 nan 0.000 0.462 208 T N 0.554 115.030 114.554 -0.131 0.000 2.746 208 T HA 0.010 4.354 4.350 -0.010 0.000 0.267 208 T C 1.737 176.310 174.700 -0.212 0.000 1.039 208 T CA 1.101 63.112 62.100 -0.149 0.000 1.142 208 T CB -0.669 68.169 68.868 -0.049 0.000 0.866 208 T HN 0.204 nan 8.240 nan 0.000 0.444 209 L N 1.624 122.739 121.223 -0.179 0.000 2.093 209 L HA 0.360 4.695 4.340 -0.010 0.000 0.208 209 L C 3.065 179.774 176.870 -0.269 0.000 1.085 209 L CA 1.349 56.038 54.840 -0.251 0.000 0.755 209 L CB -1.487 40.464 42.059 -0.181 0.000 0.904 209 L HN 0.465 nan 8.230 nan 0.000 0.435 210 A N -1.157 121.589 122.820 -0.124 0.000 1.933 210 A HA -0.160 4.154 4.320 -0.010 0.000 0.218 210 A C 2.109 179.603 177.584 -0.150 0.000 1.175 210 A CA 1.263 53.304 52.037 0.006 0.000 0.628 210 A CB -0.592 18.496 19.000 0.147 0.000 0.814 210 A HN 0.300 nan 8.150 nan 0.000 0.444 211 L N -0.312 120.681 121.223 -0.382 0.000 2.046 211 L HA -0.180 4.154 4.340 -0.010 0.000 0.208 211 L C 2.697 179.415 176.870 -0.254 0.000 1.077 211 L CA 1.382 56.002 54.840 -0.366 0.000 0.747 211 L CB -1.643 40.178 42.059 -0.396 0.000 0.896 211 L HN 0.524 nan 8.230 nan 0.000 0.432 212 C N -1.227 117.847 119.300 -0.378 0.000 2.413 212 C HA -0.186 4.268 4.460 -0.010 0.000 0.277 212 C C 2.720 177.511 174.990 -0.333 0.000 1.265 212 C CA 0.220 58.915 59.018 -0.539 0.000 1.752 212 C CB -1.104 25.904 27.740 -1.219 0.000 1.998 212 C HN 0.536 nan 8.230 nan 0.000 0.489 213 H N 0.074 119.053 119.070 -0.152 0.000 2.387 213 H HA -0.102 4.447 4.556 -0.011 0.000 0.299 213 H C 2.266 177.593 175.328 -0.001 0.000 1.099 213 H CA 1.414 57.446 56.048 -0.025 0.000 1.315 213 H CB -0.697 29.073 29.762 0.012 0.000 1.380 213 H HN 0.470 nan 8.280 nan 0.000 0.513 214 L N 0.253 121.535 121.223 0.097 0.000 1.994 214 L HA -0.177 4.157 4.340 -0.010 0.000 0.208 214 L C 2.658 179.555 176.870 0.045 0.000 1.071 214 L CA 1.362 56.244 54.840 0.071 0.000 0.745 214 L CB -0.495 41.593 42.059 0.048 0.000 0.892 214 L HN 0.228 nan 8.230 nan 0.000 0.431 215 A N -0.375 122.449 122.820 0.007 0.000 1.958 215 A HA -0.276 4.038 4.320 -0.010 0.000 0.221 215 A C 2.304 179.919 177.584 0.051 0.000 1.178 215 A CA 2.303 54.350 52.037 0.017 0.000 0.642 215 A CB -0.843 18.161 19.000 0.006 0.000 0.816 215 A HN 0.675 nan 8.150 nan 0.000 0.453 216 S N -2.611 113.143 115.700 0.090 0.000 2.593 216 S HA 0.395 4.859 4.470 -0.010 0.000 0.217 216 S C 1.432 176.088 174.600 0.093 0.000 0.966 216 S CA 1.039 59.308 58.200 0.115 0.000 0.914 216 S CB -0.035 63.282 63.200 0.194 0.000 0.776 216 S HN 1.974 nan 8.310 nan 0.000 0.523 217 G N 0.762 109.612 108.800 0.083 0.000 2.195 217 G HA2 -0.252 3.702 3.960 -0.010 0.000 0.246 217 G HA3 -0.252 3.702 3.960 -0.010 0.000 0.246 217 G C 1.031 175.976 174.900 0.075 0.000 0.984 217 G CA 0.026 45.167 45.100 0.068 0.000 0.633 217 G HN 1.241 nan 8.290 nan 0.000 0.525 218 A N -0.331 122.552 122.820 0.105 0.000 2.125 218 A HA 0.633 4.947 4.320 -0.010 0.000 0.219 218 A C 1.474 179.084 177.584 0.042 0.000 1.156 218 A CA 2.223 54.307 52.037 0.078 0.000 0.671 218 A CB -0.233 18.845 19.000 0.131 0.000 0.794 218 A HN 2.265 nan 8.150 nan 0.000 0.459 219 A N -1.561 121.305 122.820 0.077 0.000 2.566 219 A HA 0.593 4.907 4.320 -0.010 0.000 0.292 219 A C -0.422 177.207 177.584 0.076 0.000 1.112 219 A CA -0.235 51.845 52.037 0.072 0.000 0.707 219 A CB 0.735 19.796 19.000 0.102 0.000 1.302 219 A HN 0.019 nan 8.150 nan 0.000 0.409 220 D N -0.159 120.285 120.400 0.074 0.000 2.388 220 D HA 0.440 5.075 4.640 -0.010 0.000 0.208 220 D C 0.561 176.907 176.300 0.077 0.000 1.035 220 D CA 1.528 55.568 54.000 0.066 0.000 0.875 220 D CB 0.918 41.752 40.800 0.057 0.000 0.984 220 D HN 0.874 nan 8.370 nan 0.000 0.508 221 A N -0.300 122.582 122.820 0.102 0.000 2.601 221 A HA 0.576 4.890 4.320 -0.010 0.000 0.291 221 A C -2.142 175.557 177.584 0.192 0.000 1.075 221 A CA -0.694 51.420 52.037 0.127 0.000 0.671 221 A CB 1.498 20.557 19.000 0.098 0.000 1.277 221 A HN 0.033 nan 8.150 nan 0.000 0.417 222 Y N 0.072 120.407 120.300 0.059 0.000 2.534 222 Y HA 0.675 5.220 4.550 -0.009 0.000 0.345 222 Y C -1.539 174.413 175.900 0.087 0.000 1.031 222 Y CA -0.769 57.349 58.100 0.031 0.000 1.022 222 Y CB 2.059 40.513 38.460 -0.010 0.000 1.292 222 Y HN 1.329 nan 8.280 nan 0.000 0.459 223 Y N 3.004 122.854 120.300 -0.751 0.000 2.521 223 Y HA 0.718 5.263 4.550 -0.010 0.000 0.332 223 Y C -1.850 173.720 175.900 -0.550 0.000 1.121 223 Y CA -0.871 56.962 58.100 -0.444 0.000 1.037 223 Y CB 1.627 39.936 38.460 -0.252 0.000 1.330 223 Y HN 0.791 nan 8.280 nan 0.000 0.452 224 Q N 3.099 122.776 119.800 -0.206 0.000 2.594 224 Q HA 0.491 4.825 4.340 -0.010 0.000 0.278 224 Q C -2.439 173.470 176.000 -0.151 0.000 0.961 224 Q CA -0.691 55.035 55.803 -0.130 0.000 0.844 224 Q CB 2.426 31.125 28.738 -0.065 0.000 1.475 224 Q HN 0.816 nan 8.270 nan 0.000 0.389 225 F N 0.166 120.157 119.950 0.069 0.000 2.507 225 F HA 0.569 5.090 4.527 -0.009 0.000 0.325 225 F C 0.937 176.746 175.800 0.015 0.000 1.116 225 F CA 0.368 58.399 58.000 0.052 0.000 0.930 225 F CB 2.393 41.434 39.000 0.068 0.000 1.146 225 F HN 0.784 nan 8.300 nan 0.000 0.447 226 G N 2.898 111.774 108.800 0.127 0.000 2.130 226 G HA2 -0.205 3.749 3.960 -0.010 0.000 0.216 226 G HA3 -0.205 3.749 3.960 -0.010 0.000 0.216 226 G C -0.586 174.234 174.900 -0.134 0.000 0.999 226 G CA -0.159 44.953 45.100 0.021 0.000 0.686 226 G HN 0.822 nan 8.290 nan 0.000 0.515 227 L N -1.199 119.942 121.223 -0.135 0.000 2.282 227 L HA 0.850 5.184 4.340 -0.010 0.000 0.288 227 L C 0.458 177.152 176.870 -0.295 0.000 1.033 227 L CA -1.327 53.369 54.840 -0.241 0.000 0.807 227 L CB 0.483 42.479 42.059 -0.105 0.000 1.209 227 L HN 0.205 nan 8.230 nan 0.000 0.423 228 H N 1.582 120.423 119.070 -0.382 0.000 2.852 228 H HA 0.005 4.555 4.556 -0.010 0.000 0.362 228 H C 1.367 176.246 175.328 -0.749 0.000 1.122 228 H CA -0.131 55.436 56.048 -0.802 0.000 1.419 228 H CB 0.927 29.732 29.762 -1.594 0.000 1.401 228 H HN 1.016 nan 8.280 nan 0.000 0.609 229 c N 0.814 119.089 118.600 -0.542 0.000 2.419 229 c HA -0.120 4.444 4.570 -0.010 0.000 0.281 229 c C 2.115 176.115 174.090 -0.150 0.000 1.336 229 c CA 0.173 56.338 56.329 -0.274 0.000 1.770 229 c CB -1.600 40.816 42.510 -0.156 0.000 1.929 229 c HN 1.030 nan 8.230 nan 0.000 0.509 230 W N 1.534 122.884 121.300 0.083 0.000 2.961 230 W HA 0.253 4.906 4.660 -0.011 0.000 0.240 230 W C 1.318 177.877 176.519 0.067 0.000 1.305 230 W CA 0.568 57.958 57.345 0.075 0.000 1.465 230 W CB -0.971 28.540 29.460 0.086 0.000 1.135 230 W HN 0.205 nan 8.180 nan 0.000 0.688 231 D N 0.885 121.321 120.400 0.059 0.000 2.324 231 D HA -0.005 4.629 4.640 -0.010 0.000 0.212 231 D C 2.056 178.351 176.300 -0.009 0.000 0.984 231 D CA 1.283 55.328 54.000 0.076 0.000 0.885 231 D CB -0.080 40.724 40.800 0.007 0.000 0.996 231 D HN 0.420 nan 8.370 nan 0.000 0.505 232 L N -1.839 119.353 121.223 -0.052 0.000 2.590 232 L HA 0.530 4.864 4.340 -0.010 0.000 0.227 232 L C 1.988 178.835 176.870 -0.038 0.000 1.099 232 L CA 0.231 55.030 54.840 -0.069 0.000 0.872 232 L CB -0.313 41.692 42.059 -0.090 0.000 1.088 232 L HN -0.200 nan 8.230 nan 0.000 0.479 233 A N 1.601 124.416 122.820 -0.009 0.000 1.849 233 A HA -0.152 4.162 4.320 -0.010 0.000 0.216 233 A C 2.602 180.191 177.584 0.009 0.000 1.225 233 A CA 2.898 54.932 52.037 -0.006 0.000 0.653 233 A CB -1.451 17.564 19.000 0.025 0.000 0.844 233 A HN 0.592 nan 8.150 nan 0.000 0.453 234 A N -0.564 122.290 122.820 0.056 0.000 1.884 234 A HA -0.004 4.310 4.320 -0.010 0.000 0.219 234 A C 2.583 180.206 177.584 0.065 0.000 1.197 234 A CA 3.189 55.282 52.037 0.094 0.000 0.637 234 A CB -1.373 17.715 19.000 0.148 0.000 0.827 234 A HN 1.474 nan 8.150 nan 0.000 0.450 235 A N -1.378 121.453 122.820 0.018 0.000 1.948 235 A HA -0.140 4.174 4.320 -0.010 0.000 0.220 235 A C 2.293 179.858 177.584 -0.032 0.000 1.177 235 A CA 2.491 54.508 52.037 -0.033 0.000 0.636 235 A CB -1.350 17.586 19.000 -0.105 0.000 0.815 235 A HN 0.493 nan 8.150 nan 0.000 0.449 236 T N -0.286 114.251 114.554 -0.029 0.000 2.708 236 T HA -0.122 4.222 4.350 -0.010 0.000 0.266 236 T C 1.902 176.598 174.700 -0.007 0.000 1.037 236 T CA 1.626 63.709 62.100 -0.028 0.000 1.146 236 T CB -0.504 68.343 68.868 -0.035 0.000 0.865 236 T HN 0.209 nan 8.240 nan 0.000 0.435 237 V N 2.725 122.647 119.914 0.013 0.000 2.287 237 V HA -0.181 3.933 4.120 -0.010 0.000 0.248 237 V C 2.475 178.596 176.094 0.044 0.000 1.053 237 V CA 1.926 64.247 62.300 0.034 0.000 1.027 237 V CB -0.947 30.920 31.823 0.073 0.000 0.646 237 V HN 0.656 nan 8.190 nan 0.000 0.447 238 I N -1.495 119.110 120.570 0.058 0.000 2.394 238 I HA -0.143 4.021 4.170 -0.010 0.000 0.251 238 I C 2.216 178.344 176.117 0.017 0.000 1.136 238 I CA 1.731 63.066 61.300 0.058 0.000 1.425 238 I CB -0.391 37.667 38.000 0.097 0.000 1.079 238 I HN 0.167 nan 8.210 nan 0.000 0.425 239 I N 0.878 121.448 120.570 -0.001 0.000 2.500 239 I HA -0.122 4.042 4.170 -0.010 0.000 0.252 239 I C 2.769 178.881 176.117 -0.009 0.000 1.142 239 I CA 0.959 62.252 61.300 -0.011 0.000 1.451 239 I CB -0.326 37.660 38.000 -0.023 0.000 1.093 239 I HN 0.167 nan 8.210 nan 0.000 0.430 240 R N 0.642 121.138 120.500 -0.007 0.000 2.075 240 R HA -0.107 4.227 4.340 -0.010 0.000 0.232 240 R C 2.001 178.294 176.300 -0.011 0.000 1.126 240 R CA 0.993 57.088 56.100 -0.007 0.000 0.963 240 R CB -0.113 30.184 30.300 -0.005 0.000 0.858 240 R HN 0.248 nan 8.270 nan 0.000 0.435 241 E N 0.187 120.379 120.200 -0.013 0.000 2.418 241 E HA -0.066 4.278 4.350 -0.010 0.000 0.197 241 E C 1.202 177.765 176.600 -0.061 0.000 1.026 241 E CA 0.743 57.124 56.400 -0.032 0.000 0.862 241 E CB 0.234 29.915 29.700 -0.032 0.000 0.799 241 E HN 0.316 nan 8.360 nan 0.000 0.518 242 A N -0.221 122.572 122.820 -0.045 0.000 2.308 242 A HA 0.410 4.724 4.320 -0.010 0.000 0.217 242 A C 1.563 179.128 177.584 -0.032 0.000 1.216 242 A CA 0.753 52.759 52.037 -0.052 0.000 0.864 242 A CB 0.128 19.112 19.000 -0.028 0.000 0.902 242 A HN 0.227 nan 8.150 nan 0.000 0.499 243 G N -1.968 106.818 108.800 -0.024 0.000 2.176 243 G HA2 -0.026 3.928 3.960 -0.010 0.000 0.232 243 G HA3 -0.026 3.928 3.960 -0.010 0.000 0.232 243 G C 0.718 175.615 174.900 -0.005 0.000 0.986 243 G CA 0.211 45.303 45.100 -0.014 0.000 0.643 243 G HN 1.297 nan 8.290 nan 0.000 0.522 244 G N -0.437 108.361 108.800 -0.003 0.000 2.532 244 G HA2 0.832 4.786 3.960 -0.010 0.000 0.291 244 G HA3 0.832 4.786 3.960 -0.010 0.000 0.291 244 G C -0.021 174.879 174.900 0.001 0.000 1.349 244 G CA -0.366 44.736 45.100 0.003 0.000 1.038 244 G HN 1.464 nan 8.290 nan 0.000 0.518 245 I N -2.543 118.030 120.570 0.005 0.000 2.730 245 I HA 0.768 4.932 4.170 -0.010 0.000 0.298 245 I C -1.345 174.774 176.117 0.004 0.000 1.089 245 I CA -1.106 60.194 61.300 0.002 0.000 1.041 245 I CB 2.607 40.608 38.000 0.001 0.000 1.235 245 I HN 0.272 nan 8.210 nan 0.000 0.423 246 V N 6.774 126.686 119.914 -0.004 0.000 2.525 246 V HA 0.598 4.712 4.120 -0.010 0.000 0.299 246 V C -0.013 176.073 176.094 -0.014 0.000 1.034 246 V CA -0.383 61.913 62.300 -0.006 0.000 0.863 246 V CB 1.323 33.135 31.823 -0.017 0.000 0.999 246 V HN 0.823 nan 8.190 nan 0.000 0.423 247 I N -0.320 120.242 120.570 -0.014 0.000 3.343 247 I HA 0.687 4.851 4.170 -0.010 0.000 0.315 247 I C -0.717 175.378 176.117 -0.036 0.000 1.153 247 I CA -0.821 60.465 61.300 -0.023 0.000 0.952 247 I CB 2.178 40.167 38.000 -0.018 0.000 1.287 247 I HN 0.542 nan 8.210 nan 0.000 0.472 248 D N 1.201 121.577 120.400 -0.041 0.000 2.358 248 D HA 0.072 4.706 4.640 -0.010 0.000 0.244 248 D C 1.045 177.301 176.300 -0.074 0.000 1.163 248 D CA 0.400 54.364 54.000 -0.059 0.000 0.945 248 D CB 1.916 42.693 40.800 -0.040 0.000 1.152 248 D HN 0.791 nan 8.370 nan 0.000 0.451 249 T N -1.078 113.399 114.554 -0.128 0.000 2.977 249 T HA -0.171 4.173 4.350 -0.010 0.000 0.271 249 T C 1.837 176.520 174.700 -0.027 0.000 1.105 249 T CA 1.411 63.425 62.100 -0.144 0.000 1.116 249 T CB -0.279 68.369 68.868 -0.367 0.000 0.878 249 T HN 0.360 nan 8.240 nan 0.000 0.509 250 S N 0.946 116.642 115.700 -0.006 0.000 2.406 250 S HA 0.334 4.798 4.470 -0.010 0.000 0.228 250 S C 2.112 176.710 174.600 -0.002 0.000 1.020 250 S CA 0.871 59.079 58.200 0.013 0.000 0.965 250 S CB -0.668 62.540 63.200 0.014 0.000 0.798 250 S HN 1.113 nan 8.310 nan 0.000 0.488 251 G N 0.265 109.057 108.800 -0.013 0.000 2.380 251 G HA2 -0.009 3.945 3.960 -0.010 0.000 0.197 251 G HA3 -0.009 3.945 3.960 -0.010 0.000 0.197 251 G C 0.520 175.413 174.900 -0.013 0.000 1.001 251 G CA -0.032 45.060 45.100 -0.014 0.000 0.668 251 G HN 0.988 nan 8.290 nan 0.000 0.483 252 G N 1.239 110.032 108.800 -0.012 0.000 2.583 252 G HA2 0.544 4.498 3.960 -0.010 0.000 0.275 252 G HA3 0.544 4.498 3.960 -0.010 0.000 0.275 252 G C -1.385 173.505 174.900 -0.017 0.000 1.342 252 G CA 0.032 45.124 45.100 -0.012 0.000 1.030 252 G HN 0.393 nan 8.290 nan 0.000 0.520 253 P HA 0.131 nan 4.420 nan 0.000 0.273 253 P C -0.207 177.077 177.300 -0.028 0.000 1.250 253 P CA -0.583 62.504 63.100 -0.022 0.000 0.793 253 P CB 0.757 32.445 31.700 -0.021 0.000 1.011 254 L N 1.278 122.482 121.223 -0.033 0.000 2.453 254 L HA 0.232 4.566 4.340 -0.010 0.000 0.272 254 L C -0.009 176.835 176.870 -0.043 0.000 1.182 254 L CA 0.771 55.587 54.840 -0.040 0.000 0.858 254 L CB -0.516 41.517 42.059 -0.043 0.000 1.120 254 L HN 0.256 nan 8.230 nan 0.000 0.474 255 D N 4.181 124.553 120.400 -0.046 0.000 2.440 255 D HA 0.172 4.806 4.640 -0.010 0.000 0.252 255 D C 0.651 176.919 176.300 -0.052 0.000 1.180 255 D CA -0.285 53.688 54.000 -0.044 0.000 0.894 255 D CB 0.757 41.537 40.800 -0.032 0.000 1.111 255 D HN 0.643 nan 8.370 nan 0.000 0.544 256 L N 2.724 123.910 121.223 -0.061 0.000 2.642 256 L HA 0.007 4.341 4.340 -0.010 0.000 0.236 256 L C 1.797 178.628 176.870 -0.065 0.000 1.169 256 L CA 0.628 55.426 54.840 -0.070 0.000 0.851 256 L CB -0.141 41.873 42.059 -0.076 0.000 0.968 256 L HN 0.489 nan 8.230 nan 0.000 0.453 257 M N -1.695 117.876 119.600 -0.048 0.000 2.337 257 M HA 0.125 4.599 4.480 -0.010 0.000 0.256 257 M C 1.870 178.155 176.300 -0.023 0.000 1.075 257 M CA 0.170 55.450 55.300 -0.035 0.000 1.024 257 M CB 0.368 32.954 32.600 -0.023 0.000 1.429 257 M HN 0.206 nan 8.290 nan 0.000 0.497 258 A N -0.774 122.030 122.820 -0.027 0.000 2.218 258 A HA 0.035 4.349 4.320 -0.010 0.000 0.209 258 A C 1.346 178.925 177.584 -0.009 0.000 1.168 258 A CA 0.214 52.245 52.037 -0.010 0.000 0.804 258 A CB -0.657 18.336 19.000 -0.013 0.000 0.834 258 A HN 0.660 nan 8.150 nan 0.000 0.482 259 C N -0.782 118.495 119.300 -0.037 0.000 4.274 259 C HA -0.158 4.296 4.460 -0.010 0.000 0.297 259 C C 0.837 175.796 174.990 -0.051 0.000 1.446 259 C CA 1.273 60.263 59.018 -0.047 0.000 2.016 259 C CB -2.949 24.789 27.740 -0.003 0.000 1.273 259 C HN 0.862 nan 8.230 nan 0.000 0.782 260 R N -1.344 119.106 120.500 -0.083 0.000 2.817 260 R HA 0.938 5.272 4.340 -0.010 0.000 0.268 260 R C -1.202 175.003 176.300 -0.159 0.000 1.027 260 R CA -0.820 55.176 56.100 -0.173 0.000 0.928 260 R CB 1.963 32.115 30.300 -0.246 0.000 1.228 260 R HN 0.324 nan 8.270 nan 0.000 0.469 261 V N 0.215 120.009 119.914 -0.200 0.000 3.234 261 V HA 0.443 4.557 4.120 -0.010 0.000 0.280 261 V C -1.901 174.161 176.094 -0.054 0.000 1.580 261 V CA -0.638 61.608 62.300 -0.090 0.000 1.032 261 V CB 2.656 34.477 31.823 -0.004 0.000 1.203 261 V HN 0.605 nan 8.190 nan 0.000 0.459 262 V N 4.293 124.204 119.914 -0.006 0.000 2.498 262 V HA 0.823 4.937 4.120 -0.010 0.000 0.283 262 V C 0.081 176.212 176.094 0.061 0.000 1.015 262 V CA 0.193 62.515 62.300 0.037 0.000 0.867 262 V CB 1.342 33.156 31.823 -0.014 0.000 1.025 262 V HN 1.268 nan 8.190 nan 0.000 0.441 263 A N 3.851 126.746 122.820 0.124 0.000 2.325 263 A HA 1.050 5.364 4.320 -0.010 0.000 0.333 263 A C -0.020 177.621 177.584 0.096 0.000 1.155 263 A CA 0.165 52.255 52.037 0.088 0.000 0.814 263 A CB 1.755 20.798 19.000 0.071 0.000 1.206 263 A HN 1.537 nan 8.150 nan 0.000 0.482 264 A N 0.097 122.952 122.820 0.059 0.000 2.581 264 A HA 0.666 4.980 4.320 -0.010 0.000 0.290 264 A C 0.922 178.528 177.584 0.037 0.000 1.119 264 A CA 0.286 52.356 52.037 0.055 0.000 0.670 264 A CB -0.018 19.008 19.000 0.043 0.000 1.280 264 A HN 1.768 nan 8.150 nan 0.000 0.425 265 S N -0.564 115.157 115.700 0.035 0.000 2.368 265 S HA 0.119 4.583 4.470 -0.010 0.000 0.224 265 S C 0.966 175.576 174.600 0.016 0.000 1.029 265 S CA 1.750 59.966 58.200 0.026 0.000 0.988 265 S CB -0.653 62.564 63.200 0.028 0.000 0.838 265 S HN 2.067 nan 8.310 nan 0.000 0.462 266 T N -2.125 112.438 114.554 0.014 0.000 2.883 266 T HA 0.658 5.002 4.350 -0.010 0.000 0.296 266 T C 0.255 174.959 174.700 0.005 0.000 1.117 266 T CA -0.943 61.161 62.100 0.008 0.000 1.006 266 T CB 2.199 71.070 68.868 0.005 0.000 1.191 266 T HN 0.012 nan 8.240 nan 0.000 0.508 267 R N 0.631 121.132 120.500 0.001 0.000 2.073 267 R HA -0.056 4.278 4.340 -0.010 0.000 0.234 267 R C 1.941 178.239 176.300 -0.003 0.000 1.134 267 R CA 2.125 58.224 56.100 -0.001 0.000 0.952 267 R CB -0.868 29.430 30.300 -0.003 0.000 0.850 267 R HN 0.850 nan 8.270 nan 0.000 0.433 268 E N -0.314 119.884 120.200 -0.004 0.000 2.097 268 E HA -0.239 4.105 4.350 -0.010 0.000 0.196 268 E C 1.777 178.372 176.600 -0.008 0.000 1.000 268 E CA 1.853 58.249 56.400 -0.007 0.000 0.804 268 E CB -0.329 29.366 29.700 -0.008 0.000 0.740 268 E HN 0.255 nan 8.360 nan 0.000 0.454 269 M N 0.614 120.213 119.600 -0.002 0.000 2.077 269 M HA -0.032 4.443 4.480 -0.010 0.000 0.261 269 M C 2.078 178.379 176.300 0.001 0.000 1.070 269 M CA 1.904 57.205 55.300 0.001 0.000 1.125 269 M CB -0.625 31.982 32.600 0.011 0.000 1.339 269 M HN 0.107 nan 8.290 nan 0.000 0.409 270 A N 0.153 122.976 122.820 0.004 0.000 1.873 270 A HA -0.210 4.104 4.320 -0.010 0.000 0.218 270 A C 2.149 179.727 177.584 -0.009 0.000 1.193 270 A CA 2.269 54.308 52.037 0.003 0.000 0.629 270 A CB -0.766 18.237 19.000 0.004 0.000 0.826 270 A HN 0.580 nan 8.150 nan 0.000 0.447 271 M N -1.386 118.207 119.600 -0.011 0.000 2.213 271 M HA -0.057 4.417 4.480 -0.010 0.000 0.263 271 M C 2.068 178.354 176.300 -0.023 0.000 1.062 271 M CA 1.049 56.339 55.300 -0.016 0.000 1.105 271 M CB -1.312 31.280 32.600 -0.013 0.000 1.385 271 M HN 0.400 nan 8.290 nan 0.000 0.417 272 L N 0.251 121.460 121.223 -0.023 0.000 2.141 272 L HA -0.098 4.236 4.340 -0.010 0.000 0.209 272 L C 2.134 178.977 176.870 -0.045 0.000 1.094 272 L CA 1.237 56.058 54.840 -0.032 0.000 0.763 272 L CB -0.549 41.492 42.059 -0.031 0.000 0.908 272 L HN 0.127 nan 8.230 nan 0.000 0.437 273 I N -0.514 120.030 120.570 -0.043 0.000 2.163 273 I HA -0.203 3.961 4.170 -0.010 0.000 0.240 273 I C 2.635 178.699 176.117 -0.088 0.000 1.081 273 I CA 1.411 62.670 61.300 -0.069 0.000 1.353 273 I CB -1.692 36.282 38.000 -0.043 0.000 1.054 273 I HN 0.256 nan 8.210 nan 0.000 0.407 274 A N 0.192 122.977 122.820 -0.059 0.000 1.948 274 A HA -0.295 4.019 4.320 -0.010 0.000 0.220 274 A C 2.339 179.899 177.584 -0.040 0.000 1.177 274 A CA 2.051 54.059 52.037 -0.048 0.000 0.636 274 A CB -0.834 18.148 19.000 -0.030 0.000 0.815 274 A HN 0.574 nan 8.150 nan 0.000 0.449 275 Q N -0.598 119.179 119.800 -0.039 0.000 1.975 275 Q HA -0.194 4.140 4.340 -0.010 0.000 0.205 275 Q C 2.309 178.285 176.000 -0.040 0.000 0.990 275 Q CA 1.934 57.718 55.803 -0.032 0.000 0.845 275 Q CB -0.400 28.320 28.738 -0.030 0.000 0.913 275 Q HN 0.598 nan 8.270 nan 0.000 0.420 276 A N 0.619 123.404 122.820 -0.058 0.000 1.986 276 A HA -0.139 4.175 4.320 -0.010 0.000 0.220 276 A C 1.267 178.800 177.584 -0.085 0.000 1.171 276 A CA 0.725 52.723 52.037 -0.066 0.000 0.640 276 A CB -0.504 18.442 19.000 -0.090 0.000 0.811 276 A HN 0.332 nan 8.150 nan 0.000 0.451 277 L N -1.880 119.278 121.223 -0.108 0.000 2.348 277 L HA 0.404 4.738 4.340 -0.010 0.000 0.200 277 L C 0.415 177.262 176.870 -0.038 0.000 1.154 277 L CA 0.934 55.715 54.840 -0.098 0.000 0.856 277 L CB -0.063 41.963 42.059 -0.055 0.000 1.297 277 L HN 0.643 nan 8.230 nan 0.000 0.550 278 Q N -1.870 117.926 119.800 -0.007 0.000 2.959 278 Q HA 0.363 4.697 4.340 -0.010 0.000 0.288 278 Q C -0.889 175.061 176.000 -0.084 0.000 0.911 278 Q CA 0.019 55.805 55.803 -0.029 0.000 0.800 278 Q CB 0.495 29.198 28.738 -0.059 0.000 1.645 278 Q HN 0.718 nan 8.270 nan 0.000 0.454 279 T N 0.000 114.509 114.554 -0.074 0.000 3.816 279 T HA 0.000 4.344 4.350 -0.010 0.000 0.228 279 T CA 0.000 62.026 62.100 -0.124 0.000 1.349 279 T CB 0.000 68.749 68.868 -0.199 0.000 0.612 279 T HN 0.000 nan 8.240 nan 0.000 0.658