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_A DATA FIRST_RESID 15 DATA SEQUENCE PWEECFQAAV QLALRAGQII RKALTEEKXX XXXXXXXDLV TETDHLVEDL DATA SEQUENCE IISELRERFP SHRFIAEEAA ASGAKcVLTH 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 QAL 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 0.000 177.615 177.300 0.525 0.000 1.155 15 P CA 0.000 63.367 63.100 0.444 0.000 0.800 15 P CB 0.000 31.857 31.700 0.261 0.000 0.726 16 W N -0.391 120.983 121.300 0.123 0.000 3.103 16 W HA 0.133 4.793 4.660 0.001 0.000 0.411 16 W C 1.065 177.604 176.519 0.034 0.000 1.111 16 W CA -0.056 57.344 57.345 0.090 0.000 1.410 16 W CB 0.793 30.284 29.460 0.052 0.000 1.389 16 W HN -0.309 nan 8.180 nan 0.000 0.649 17 E N 1.180 121.571 120.200 0.319 0.000 2.119 17 E HA -0.336 4.014 4.350 0.000 0.000 0.221 17 E C 1.763 178.445 176.600 0.138 0.000 1.062 17 E CA 2.879 59.386 56.400 0.178 0.000 0.894 17 E CB -0.583 29.325 29.700 0.346 0.000 0.785 17 E HN 0.385 nan 8.360 nan 0.000 0.472 18 E N -0.952 119.353 120.200 0.176 0.000 2.209 18 E HA -0.216 4.134 4.350 0.000 0.000 0.196 18 E C 1.956 178.667 176.600 0.185 0.000 0.993 18 E CA 1.293 57.801 56.400 0.181 0.000 0.819 18 E CB -0.137 29.703 29.700 0.233 0.000 0.745 18 E HN 0.424 nan 8.360 nan 0.000 0.477 19 C N -0.359 118.980 119.300 0.065 0.000 2.486 19 C HA -0.032 4.428 4.460 0.000 0.000 0.279 19 C C 2.327 177.341 174.990 0.040 0.000 1.302 19 C CA 0.101 59.122 59.018 0.005 0.000 1.720 19 C CB -1.183 26.270 27.740 -0.479 0.000 2.030 19 C HN 0.533 nan 8.230 nan 0.000 0.490 20 F N 1.769 121.439 119.950 -0.466 0.000 2.126 20 F HA -0.226 4.301 4.527 0.000 0.000 0.299 20 F C 2.554 178.121 175.800 -0.388 0.000 1.096 20 F CA 1.736 59.167 58.000 -0.948 0.000 1.255 20 F CB -0.304 38.076 39.000 -1.032 0.000 0.997 20 F HN 0.192 nan 8.300 nan 0.000 0.479 21 Q N 0.575 120.309 119.800 -0.111 0.000 2.084 21 Q HA -0.163 4.177 4.340 0.000 0.000 0.202 21 Q C 2.541 178.468 176.000 -0.123 0.000 0.978 21 Q CA 1.550 57.291 55.803 -0.102 0.000 0.844 21 Q CB -1.099 27.655 28.738 0.027 0.000 0.898 21 Q HN 0.567 nan 8.270 nan 0.000 0.426 22 A N 1.032 123.847 122.820 -0.007 0.000 1.898 22 A HA -0.048 4.272 4.320 0.000 0.000 0.216 22 A C 2.350 179.914 177.584 -0.034 0.000 1.181 22 A CA 1.809 53.865 52.037 0.031 0.000 0.620 22 A CB -0.662 18.465 19.000 0.212 0.000 0.819 22 A HN 0.358 nan 8.150 nan 0.000 0.442 23 A N -0.398 122.414 122.820 -0.012 0.000 1.883 23 A HA -0.050 4.270 4.320 0.000 0.000 0.217 23 A C 2.246 179.727 177.584 -0.171 0.000 1.186 23 A CA 1.943 53.987 52.037 0.013 0.000 0.624 23 A CB -1.092 18.008 19.000 0.166 0.000 0.822 23 A HN 0.407 nan 8.150 nan 0.000 0.444 24 V N -0.328 119.351 119.914 -0.391 0.000 2.255 24 V HA -0.357 3.763 4.120 0.000 0.000 0.247 24 V C 2.709 178.653 176.094 -0.250 0.000 1.051 24 V CA 2.466 64.540 62.300 -0.375 0.000 1.018 24 V CB -0.950 30.590 31.823 -0.473 0.000 0.641 24 V HN 0.694 nan 8.190 nan 0.000 0.445 25 Q N -0.912 118.769 119.800 -0.199 0.000 2.045 25 Q HA -0.234 4.106 4.340 0.000 0.000 0.206 25 Q C 2.257 178.168 176.000 -0.149 0.000 0.991 25 Q CA 1.892 57.603 55.803 -0.154 0.000 0.851 25 Q CB -0.203 28.468 28.738 -0.112 0.000 0.911 25 Q HN 0.389 nan 8.270 nan 0.000 0.418 26 L N -0.065 121.083 121.223 -0.126 0.000 2.017 26 L HA -0.156 4.184 4.340 0.000 0.000 0.208 26 L C 2.382 179.185 176.870 -0.113 0.000 1.073 26 L CA 2.007 56.782 54.840 -0.108 0.000 0.745 26 L CB -1.873 40.130 42.059 -0.092 0.000 0.894 26 L HN 0.294 nan 8.230 nan 0.000 0.432 27 A N -0.523 122.226 122.820 -0.120 0.000 1.892 27 A HA -0.223 4.097 4.320 0.000 0.000 0.218 27 A C 2.233 179.655 177.584 -0.271 0.000 1.188 27 A CA 1.652 53.618 52.037 -0.118 0.000 0.631 27 A CB -0.671 18.270 19.000 -0.098 0.000 0.822 27 A HN 0.312 nan 8.150 nan 0.000 0.447 28 L N -0.621 120.365 121.223 -0.396 0.000 2.017 28 L HA -0.085 4.255 4.340 0.000 0.000 0.208 28 L C 2.574 179.298 176.870 -0.244 0.000 1.073 28 L CA 1.796 56.332 54.840 -0.507 0.000 0.745 28 L CB -1.128 40.697 42.059 -0.389 0.000 0.894 28 L HN 0.376 nan 8.230 nan 0.000 0.432 29 R N -0.967 119.438 120.500 -0.158 0.000 2.080 29 R HA -0.195 4.145 4.340 0.000 0.000 0.236 29 R C 2.190 178.456 176.300 -0.056 0.000 1.137 29 R CA 1.595 57.640 56.100 -0.092 0.000 0.943 29 R CB -0.443 29.806 30.300 -0.084 0.000 0.846 29 R HN 0.401 nan 8.270 nan 0.000 0.431 30 A N 0.305 123.092 122.820 -0.055 0.000 1.908 30 A HA -0.120 4.200 4.320 0.000 0.000 0.218 30 A C 2.335 179.942 177.584 0.037 0.000 1.181 30 A CA 1.882 53.907 52.037 -0.019 0.000 0.627 30 A CB -1.207 17.782 19.000 -0.019 0.000 0.818 30 A HN 0.539 nan 8.150 nan 0.000 0.445 31 G N -0.733 108.121 108.800 0.090 0.000 2.476 31 G HA2 -0.295 3.665 3.960 0.000 0.000 0.218 31 G HA3 -0.295 3.665 3.960 0.000 0.000 0.218 31 G C 1.597 176.620 174.900 0.206 0.000 1.164 31 G CA 1.152 46.434 45.100 0.305 0.000 0.768 31 G HN 0.663 nan 8.290 nan 0.000 0.560 32 Q N -0.072 119.795 119.800 0.111 0.000 2.002 32 Q HA -0.070 4.270 4.340 0.000 0.000 0.204 32 Q C 2.667 178.707 176.000 0.067 0.000 0.988 32 Q CA 1.433 57.283 55.803 0.080 0.000 0.843 32 Q CB -0.312 28.443 28.738 0.028 0.000 0.908 32 Q HN 0.533 nan 8.270 nan 0.000 0.420 33 I N 0.616 121.210 120.570 0.040 0.000 2.194 33 I HA -0.288 3.882 4.170 0.000 0.000 0.246 33 I C 2.432 178.583 176.117 0.056 0.000 1.093 33 I CA 1.209 62.529 61.300 0.033 0.000 1.355 33 I CB -0.418 37.585 38.000 0.004 0.000 1.046 33 I HN 0.337 nan 8.210 nan 0.000 0.413 34 I N -0.295 120.303 120.570 0.047 0.000 2.761 34 I HA -0.125 4.045 4.170 0.000 0.000 0.261 34 I C 2.459 178.679 176.117 0.172 0.000 1.198 34 I CA 1.206 62.541 61.300 0.058 0.000 1.482 34 I CB -0.490 37.448 38.000 -0.103 0.000 1.100 34 I HN 0.002 nan 8.210 nan 0.000 0.445 35 R N 1.384 121.966 120.500 0.137 0.000 2.066 35 R HA -0.204 4.136 4.340 0.000 0.000 0.232 35 R C 2.315 178.686 176.300 0.117 0.000 1.131 35 R CA 1.862 58.041 56.100 0.133 0.000 0.955 35 R CB -0.244 30.128 30.300 0.120 0.000 0.851 35 R HN 0.435 nan 8.270 nan 0.000 0.432 36 K N 0.525 120.984 120.400 0.099 0.000 2.097 36 K HA -0.022 4.298 4.320 0.000 0.000 0.206 36 K C 1.725 178.380 176.600 0.091 0.000 1.049 36 K CA 1.815 58.148 56.287 0.077 0.000 0.933 36 K CB -0.412 32.123 32.500 0.058 0.000 0.717 36 K HN 0.221 nan 8.250 nan 0.000 0.442 37 A N 1.203 124.108 122.820 0.142 0.000 1.877 37 A HA -0.056 4.264 4.320 0.000 0.000 0.216 37 A C 2.240 179.899 177.584 0.126 0.000 1.186 37 A CA 1.575 53.720 52.037 0.179 0.000 0.620 37 A CB -0.821 18.389 19.000 0.350 0.000 0.822 37 A HN 0.354 nan 8.150 nan 0.000 0.443 38 L N 0.008 121.340 121.223 0.182 0.000 2.349 38 L HA -0.125 4.215 4.340 0.000 0.000 0.220 38 L C 1.131 178.004 176.870 0.005 0.000 1.130 38 L CA 1.234 56.109 54.840 0.058 0.000 0.791 38 L CB -0.447 41.700 42.059 0.147 0.000 0.918 38 L HN 0.307 nan 8.230 nan 0.000 0.444 39 T N 0.145 114.715 114.554 0.026 0.000 3.330 39 T HA 0.196 4.546 4.350 0.000 0.000 0.249 39 T C -0.112 174.586 174.700 -0.005 0.000 0.980 39 T CA 0.102 62.208 62.100 0.010 0.000 0.920 39 T CB -0.286 68.596 68.868 0.022 0.000 1.065 39 T HN 0.386 nan 8.240 nan 0.000 0.588 40 E N 0.962 121.147 120.200 -0.026 0.000 2.407 40 E HA 0.579 4.929 4.350 0.000 0.000 0.279 40 E C -1.046 175.513 176.600 -0.068 0.000 1.012 40 E CA -0.960 55.420 56.400 -0.033 0.000 0.800 40 E CB 2.284 31.974 29.700 -0.017 0.000 1.276 40 E HN 0.068 nan 8.360 nan 0.000 0.452 41 E N 2.094 122.257 120.200 -0.062 0.000 2.649 41 E HA 0.077 4.427 4.350 0.000 0.000 0.308 41 E C -0.954 175.609 176.600 -0.061 0.000 1.017 41 E CA -0.455 55.895 56.400 -0.083 0.000 0.848 41 E CB 1.261 30.903 29.700 -0.096 0.000 1.240 41 E HN 0.472 nan 8.360 nan 0.000 0.421 53 L N 1.519 122.747 121.223 0.008 0.000 2.131 53 L HA -0.097 4.243 4.340 0.000 0.000 0.210 53 L C 1.920 178.878 176.870 0.147 0.000 1.092 53 L CA 1.360 56.229 54.840 0.048 0.000 0.759 53 L CB -0.064 42.006 42.059 0.018 0.000 0.903 53 L HN 0.311 nan 8.230 nan 0.000 0.435 54 V N 0.207 120.237 119.914 0.193 0.000 2.261 54 V HA -0.297 3.823 4.120 0.000 0.000 0.246 54 V C 2.741 178.871 176.094 0.060 0.000 1.047 54 V CA 2.277 64.779 62.300 0.337 0.000 1.015 54 V CB -1.367 30.671 31.823 0.357 0.000 0.642 54 V HN 0.629 nan 8.190 nan 0.000 0.446 55 T N 0.998 115.533 114.554 -0.032 0.000 2.699 55 T HA -0.312 4.038 4.350 0.000 0.000 0.268 55 T C 1.681 176.161 174.700 -0.365 0.000 1.036 55 T CA 2.010 63.986 62.100 -0.207 0.000 1.147 55 T CB -0.599 68.160 68.868 -0.181 0.000 0.862 55 T HN 0.833 nan 8.240 nan 0.000 0.446 56 E N 1.197 121.290 120.200 -0.179 0.000 2.072 56 E HA -0.120 4.230 4.350 0.000 0.000 0.190 56 E C 2.148 178.716 176.600 -0.053 0.000 0.982 56 E CA 1.457 57.788 56.400 -0.114 0.000 0.803 56 E CB -1.025 28.663 29.700 -0.020 0.000 0.755 56 E HN 0.453 nan 8.360 nan 0.000 0.453 57 T N 1.049 115.588 114.554 -0.026 0.000 2.746 57 T HA -0.215 4.135 4.350 0.000 0.000 0.267 57 T C 1.492 176.140 174.700 -0.087 0.000 1.039 57 T CA 1.695 63.776 62.100 -0.032 0.000 1.142 57 T CB -0.495 68.364 68.868 -0.016 0.000 0.866 57 T HN 0.375 nan 8.240 nan 0.000 0.444 58 D N 0.343 120.666 120.400 -0.129 0.000 2.123 58 D HA -0.156 4.484 4.640 0.000 0.000 0.196 58 D C 1.912 178.214 176.300 0.003 0.000 0.992 58 D CA 1.255 55.187 54.000 -0.113 0.000 0.833 58 D CB -0.074 40.646 40.800 -0.133 0.000 0.954 58 D HN 0.632 nan 8.370 nan 0.000 0.455 59 H N -0.513 118.513 119.070 -0.073 0.000 2.326 59 H HA -0.030 4.526 4.556 0.000 0.000 0.301 59 H C 2.269 177.550 175.328 -0.079 0.000 1.081 59 H CA 0.508 56.511 56.048 -0.075 0.000 1.334 59 H CB 0.096 29.825 29.762 -0.055 0.000 1.385 59 H HN 0.156 nan 8.280 nan 0.000 0.504 60 L N 0.604 121.868 121.223 0.067 0.000 1.970 60 L HA -0.219 4.121 4.340 0.000 0.000 0.212 60 L C 2.364 179.216 176.870 -0.031 0.000 1.071 60 L CA 1.295 56.138 54.840 0.005 0.000 0.751 60 L CB -0.353 41.706 42.059 -0.001 0.000 0.889 60 L HN 0.148 nan 8.230 nan 0.000 0.432 61 V N 0.100 119.989 119.914 -0.042 0.000 2.282 61 V HA -0.364 3.756 4.120 0.000 0.000 0.249 61 V C 2.482 178.532 176.094 -0.075 0.000 1.057 61 V CA 2.337 64.600 62.300 -0.062 0.000 1.032 61 V CB -0.633 31.143 31.823 -0.078 0.000 0.645 61 V HN 0.559 nan 8.190 nan 0.000 0.447 62 E N -0.250 119.905 120.200 -0.074 0.000 2.072 62 E HA -0.278 4.072 4.350 0.000 0.000 0.191 62 E C 1.960 178.478 176.600 -0.137 0.000 0.985 62 E CA 1.457 57.793 56.400 -0.107 0.000 0.801 62 E CB -0.115 29.522 29.700 -0.105 0.000 0.750 62 E HN 0.695 nan 8.360 nan 0.000 0.452 63 D N 0.226 120.556 120.400 -0.116 0.000 2.097 63 D HA -0.192 4.448 4.640 0.000 0.000 0.195 63 D C 2.031 178.251 176.300 -0.134 0.000 0.989 63 D CA 0.825 54.746 54.000 -0.132 0.000 0.827 63 D CB -0.219 40.522 40.800 -0.099 0.000 0.966 63 D HN 0.182 nan 8.370 nan 0.000 0.456 64 L N 0.738 121.898 121.223 -0.106 0.000 1.990 64 L HA -0.186 4.154 4.340 0.000 0.000 0.213 64 L C 2.242 179.035 176.870 -0.129 0.000 1.072 64 L CA 1.718 56.496 54.840 -0.103 0.000 0.755 64 L CB -1.056 40.955 42.059 -0.080 0.000 0.889 64 L HN 0.233 nan 8.230 nan 0.000 0.432 65 I N -0.302 120.189 120.570 -0.131 0.000 2.163 65 I HA -0.314 3.856 4.170 0.000 0.000 0.240 65 I C 2.599 178.586 176.117 -0.217 0.000 1.081 65 I CA 0.951 62.162 61.300 -0.148 0.000 1.353 65 I CB -0.267 37.669 38.000 -0.107 0.000 1.054 65 I HN 0.192 nan 8.210 nan 0.000 0.407 66 I N 0.882 121.292 120.570 -0.267 0.000 2.142 66 I HA -0.265 3.905 4.170 0.000 0.000 0.240 66 I C 2.901 178.766 176.117 -0.420 0.000 1.078 66 I CA 2.038 63.062 61.300 -0.460 0.000 1.343 66 I CB -1.374 36.322 38.000 -0.507 0.000 1.046 66 I HN 0.357 nan 8.210 nan 0.000 0.405 67 S N 0.366 115.894 115.700 -0.287 0.000 2.400 67 S HA -0.261 4.209 4.470 0.000 0.000 0.232 67 S C 1.894 176.380 174.600 -0.189 0.000 1.025 67 S CA 1.683 59.752 58.200 -0.219 0.000 0.993 67 S CB -0.495 62.606 63.200 -0.164 0.000 0.808 67 S HN 0.585 nan 8.310 nan 0.000 0.478 68 E N 0.136 120.222 120.200 -0.191 0.000 2.076 68 E HA -0.024 4.326 4.350 0.000 0.000 0.190 68 E C 1.906 178.379 176.600 -0.212 0.000 0.979 68 E CA 0.643 56.933 56.400 -0.183 0.000 0.807 68 E CB -0.145 29.455 29.700 -0.167 0.000 0.761 68 E HN 0.389 nan 8.360 nan 0.000 0.454 69 L N 1.306 122.402 121.223 -0.211 0.000 2.046 69 L HA -0.110 4.231 4.340 0.000 0.000 0.208 69 L C 2.493 179.408 176.870 0.075 0.000 1.077 69 L CA 1.638 56.394 54.840 -0.141 0.000 0.747 69 L CB -0.774 41.115 42.059 -0.284 0.000 0.896 69 L HN 0.097 nan 8.230 nan 0.000 0.432 70 R N -0.706 119.819 120.500 0.042 0.000 2.148 70 R HA -0.193 4.147 4.340 0.000 0.000 0.227 70 R C 2.168 178.484 176.300 0.026 0.000 1.103 70 R CA 1.265 57.451 56.100 0.143 0.000 0.983 70 R CB 0.092 30.354 30.300 -0.064 0.000 0.874 70 R HN 0.440 nan 8.270 nan 0.000 0.451 71 E N -0.178 119.965 120.200 -0.095 0.000 2.122 71 E HA -0.105 4.245 4.350 0.000 0.000 0.190 71 E C 1.815 178.284 176.600 -0.218 0.000 0.977 71 E CA 0.874 57.197 56.400 -0.128 0.000 0.820 71 E CB 0.212 29.829 29.700 -0.139 0.000 0.770 71 E HN 0.186 nan 8.360 nan 0.000 0.462 72 R N -1.038 119.205 120.500 -0.428 0.000 2.100 72 R HA 0.083 4.423 4.340 0.000 0.000 0.220 72 R C -0.008 175.753 176.300 -0.898 0.000 1.091 72 R CA 0.822 56.444 56.100 -0.796 0.000 0.986 72 R CB 0.208 29.744 30.300 -1.272 0.000 0.888 72 R HN 0.119 nan 8.270 nan 0.000 0.444 73 F N 0.724 120.667 119.950 -0.012 0.000 2.550 73 F HA 0.326 4.853 4.527 -0.000 0.000 0.348 73 F C -1.782 174.115 175.800 0.161 0.000 1.219 73 F CA -2.184 55.816 58.000 -0.001 0.000 1.203 73 F CB 1.600 40.295 39.000 -0.508 0.000 1.436 73 F HN -0.159 nan 8.300 nan 0.000 0.541 74 P HA -0.107 nan 4.420 nan 0.000 0.236 74 P C 0.904 178.367 177.300 0.271 0.000 1.172 74 P CA 0.935 64.172 63.100 0.228 0.000 0.759 74 P CB 0.214 31.991 31.700 0.128 0.000 0.843 75 S N -3.326 112.593 115.700 0.365 0.000 2.603 75 S HA 0.097 4.567 4.470 0.000 0.000 0.232 75 S C 0.646 175.422 174.600 0.294 0.000 1.016 75 S CA -0.570 57.802 58.200 0.287 0.000 0.976 75 S CB -0.787 62.551 63.200 0.230 0.000 0.921 75 S HN 0.194 nan 8.310 nan 0.000 0.516 76 H N 1.639 120.837 119.070 0.213 0.000 2.551 76 H HA 0.392 4.948 4.556 0.000 0.000 0.358 76 H C 0.155 175.452 175.328 -0.052 0.000 1.151 76 H CA -0.487 55.628 56.048 0.111 0.000 1.374 76 H CB 0.772 30.720 29.762 0.310 0.000 1.473 76 H HN 0.158 nan 8.280 nan 0.000 0.574 77 R N 1.503 121.968 120.500 -0.058 0.000 2.500 77 R HA 0.288 4.628 4.340 0.000 0.000 0.277 77 R C -1.009 175.145 176.300 -0.244 0.000 1.026 77 R CA -0.526 55.530 56.100 -0.072 0.000 1.058 77 R CB 0.899 31.179 30.300 -0.033 0.000 1.078 77 R HN 0.330 nan 8.270 nan 0.000 0.509 78 F N 1.904 121.978 119.950 0.207 0.000 2.493 78 F HA 0.461 4.988 4.527 -0.000 0.000 0.329 78 F C 0.112 175.990 175.800 0.129 0.000 1.126 78 F CA -0.587 57.534 58.000 0.202 0.000 0.937 78 F CB 1.389 40.475 39.000 0.143 0.000 1.146 78 F HN 0.186 nan 8.300 nan 0.000 0.442 79 I N 3.636 124.388 120.570 0.304 0.000 2.420 79 I HA 0.682 4.852 4.170 0.000 0.000 0.282 79 I C -0.343 175.897 176.117 0.206 0.000 1.019 79 I CA -0.202 61.243 61.300 0.242 0.000 1.130 79 I CB 0.946 39.086 38.000 0.234 0.000 1.262 79 I HN 0.732 nan 8.210 nan 0.000 0.454 80 A N 5.113 127.933 122.820 0.001 0.000 2.524 80 A HA 0.570 4.890 4.320 0.000 0.000 0.289 80 A C 0.634 177.640 177.584 -0.962 0.000 1.248 80 A CA -0.574 51.215 52.037 -0.413 0.000 0.712 80 A CB 1.058 19.902 19.000 -0.261 0.000 1.312 80 A HN 0.644 nan 8.150 nan 0.000 0.441 81 E N 0.321 119.646 120.200 -1.458 0.000 2.015 81 E HA -0.176 4.175 4.350 0.000 0.000 0.191 81 E C 1.125 177.463 176.600 -0.436 0.000 0.991 81 E CA 1.395 57.061 56.400 -1.225 0.000 0.802 81 E CB -0.249 28.951 29.700 -0.832 0.000 0.759 81 E HN 0.642 nan 8.360 nan 0.000 0.447 82 E N 1.722 121.729 120.200 -0.322 0.000 2.012 82 E HA -0.107 4.243 4.350 0.000 0.000 0.197 82 E C 1.227 177.753 176.600 -0.123 0.000 1.007 82 E CA 1.001 57.297 56.400 -0.174 0.000 0.816 82 E CB -0.636 28.957 29.700 -0.178 0.000 0.762 82 E HN 0.231 nan 8.360 nan 0.000 0.451 83 A N 0.365 123.109 122.820 -0.127 0.000 2.429 83 A HA 0.384 4.704 4.320 0.000 0.000 0.242 83 A C 0.790 178.373 177.584 -0.001 0.000 1.088 83 A CA 0.687 52.702 52.037 -0.038 0.000 0.784 83 A CB -0.063 18.943 19.000 0.010 0.000 1.038 83 A HN 0.572 nan 8.150 nan 0.000 0.501 84 A N -0.871 121.989 122.820 0.065 0.000 2.739 84 A HA 0.094 4.414 4.320 0.000 0.000 0.296 84 A C 0.988 178.654 177.584 0.136 0.000 1.488 84 A CA 1.353 53.464 52.037 0.123 0.000 0.746 84 A CB -1.721 17.399 19.000 0.201 0.000 1.047 84 A HN 2.494 nan 8.150 nan 0.000 0.477 85 A N -0.232 122.639 122.820 0.085 0.000 2.430 85 A HA 0.492 4.812 4.320 0.000 0.000 0.243 85 A C 1.813 179.447 177.584 0.083 0.000 1.254 85 A CA 1.233 53.324 52.037 0.089 0.000 0.914 85 A CB -0.430 18.596 19.000 0.043 0.000 0.998 85 A HN 1.871 nan 8.150 nan 0.000 0.515 86 S N -1.735 114.014 115.700 0.081 0.000 2.481 86 S HA 0.308 4.778 4.470 0.000 0.000 0.231 86 S C 1.584 176.227 174.600 0.072 0.000 0.996 86 S CA 1.248 59.489 58.200 0.068 0.000 0.942 86 S CB -0.086 63.152 63.200 0.062 0.000 0.768 86 S HN 1.682 nan 8.310 nan 0.000 0.520 87 G N 0.917 109.772 108.800 0.092 0.000 2.278 87 G HA2 -0.047 3.913 3.960 0.000 0.000 0.210 87 G HA3 -0.047 3.913 3.960 0.000 0.000 0.210 87 G C 0.249 175.200 174.900 0.084 0.000 1.000 87 G CA -0.253 44.898 45.100 0.085 0.000 0.635 87 G HN 1.256 nan 8.290 nan 0.000 0.495 88 A N 1.168 124.038 122.820 0.084 0.000 2.484 88 A HA 0.626 4.946 4.320 0.000 0.000 0.268 88 A C 1.206 178.852 177.584 0.103 0.000 1.114 88 A CA 1.421 53.506 52.037 0.079 0.000 0.780 88 A CB 0.184 19.229 19.000 0.075 0.000 1.061 88 A HN 0.514 nan 8.150 nan 0.000 0.505 89 K N 1.679 122.129 120.400 0.084 0.000 1.992 89 K HA -0.071 4.250 4.320 0.000 0.000 0.225 89 K C 0.476 177.141 176.600 0.108 0.000 1.020 89 K CA 1.688 58.026 56.287 0.086 0.000 1.042 89 K CB -0.123 32.400 32.500 0.038 0.000 0.772 89 K HN 0.622 nan 8.250 nan 0.000 0.444 90 c N 1.948 120.588 118.600 0.067 0.000 3.273 90 c HA 0.340 4.910 4.570 0.000 0.000 0.227 90 c C -0.798 173.323 174.090 0.050 0.000 1.409 90 c CA -0.887 55.486 56.329 0.075 0.000 1.516 90 c CB -0.621 41.909 42.510 0.034 0.000 1.853 90 c HN 0.178 nan 8.230 nan 0.000 0.472 91 V N 4.298 124.249 119.914 0.061 0.000 2.341 91 V HA 0.102 4.222 4.120 0.000 0.000 0.248 91 V C 0.228 176.340 176.094 0.030 0.000 1.107 91 V CA 0.062 62.387 62.300 0.042 0.000 1.069 91 V CB 0.165 32.017 31.823 0.048 0.000 1.177 91 V HN 0.552 nan 8.190 nan 0.000 0.492 92 L N 6.970 128.197 121.223 0.006 0.000 2.261 92 L HA 0.485 4.825 4.340 0.000 0.000 0.289 92 L C 0.929 177.789 176.870 -0.017 0.000 1.059 92 L CA 0.565 55.389 54.840 -0.028 0.000 0.816 92 L CB 1.193 43.212 42.059 -0.065 0.000 1.191 92 L HN 0.810 nan 8.230 nan 0.000 0.431 93 T N 0.397 114.946 114.554 -0.008 0.000 2.900 93 T HA 0.173 4.523 4.350 0.000 0.000 0.326 93 T C 1.068 175.799 174.700 0.051 0.000 1.145 93 T CA 0.054 62.186 62.100 0.053 0.000 0.963 93 T CB 0.173 69.059 68.868 0.029 0.000 1.512 93 T HN 0.639 nan 8.240 nan 0.000 0.552 94 H N -0.813 118.201 119.070 -0.094 0.000 2.539 94 H HA 0.311 4.867 4.556 0.000 0.000 0.269 94 H C 0.645 175.883 175.328 -0.151 0.000 0.980 94 H CA -0.433 55.547 56.048 -0.112 0.000 1.152 94 H CB 0.334 30.048 29.762 -0.080 0.000 1.407 94 H HN 0.376 nan 8.280 nan 0.000 0.564 95 S N 2.423 118.092 115.700 -0.052 0.000 2.603 95 S HA 0.109 4.579 4.470 0.000 0.000 0.268 95 S C -2.207 172.211 174.600 -0.304 0.000 1.317 95 S CA -1.153 56.960 58.200 -0.144 0.000 1.012 95 S CB 1.039 64.173 63.200 -0.110 0.000 0.926 95 S HN 0.216 nan 8.310 nan 0.000 0.539 96 P HA 0.109 nan 4.420 nan 0.000 0.269 96 P C -0.562 176.309 177.300 -0.715 0.000 1.252 96 P CA -0.001 62.657 63.100 -0.737 0.000 0.780 96 P CB -0.072 31.190 31.700 -0.731 0.000 0.829 97 T N 1.418 115.464 114.554 -0.846 0.000 2.907 97 T HA 0.556 4.906 4.350 0.000 0.000 0.292 97 T C -1.293 173.018 174.700 -0.648 0.000 1.043 97 T CA -0.767 61.001 62.100 -0.553 0.000 1.003 97 T CB 0.919 69.618 68.868 -0.283 0.000 1.084 97 T HN 0.149 nan 8.240 nan 0.000 0.483 98 W N 2.549 123.703 121.300 -0.245 0.000 2.361 98 W HA 0.634 5.293 4.660 -0.000 0.000 0.309 98 W C -0.667 175.895 176.519 0.071 0.000 1.122 98 W CA -1.075 56.264 57.345 -0.009 0.000 1.208 98 W CB 0.683 30.211 29.460 0.114 0.000 1.246 98 W HN 0.473 nan 8.180 nan 0.000 0.490 99 I N 5.339 126.065 120.570 0.259 0.000 2.330 99 I HA 0.310 4.480 4.170 0.000 0.000 0.286 99 I C -0.176 176.126 176.117 0.307 0.000 1.025 99 I CA -0.400 61.055 61.300 0.259 0.000 1.197 99 I CB 0.149 38.253 38.000 0.173 0.000 1.358 99 I HN 0.220 nan 8.210 nan 0.000 0.467 100 I N 5.075 125.810 120.570 0.275 0.000 2.509 100 I HA 0.378 4.548 4.170 0.000 0.000 0.293 100 I C -0.749 175.387 176.117 0.031 0.000 1.020 100 I CA -0.579 60.831 61.300 0.184 0.000 1.088 100 I CB 2.108 40.203 38.000 0.158 0.000 1.267 100 I HN 0.413 nan 8.210 nan 0.000 0.430 101 D N 7.782 128.232 120.400 0.083 0.000 2.420 101 D HA 0.310 4.951 4.640 0.000 0.000 0.255 101 D C -2.088 174.218 176.300 0.010 0.000 1.185 101 D CA -1.956 52.064 54.000 0.033 0.000 0.904 101 D CB 2.262 43.223 40.800 0.268 0.000 1.102 101 D HN 0.081 nan 8.370 nan 0.000 0.534 102 P HA -0.084 nan 4.420 nan 0.000 0.212 102 P C 0.054 177.321 177.300 -0.054 0.000 1.174 102 P CA 1.361 64.424 63.100 -0.063 0.000 0.934 102 P CB 0.293 31.935 31.700 -0.097 0.000 0.791 103 I N -1.820 118.710 120.570 -0.067 0.000 2.468 103 I HA 0.278 4.448 4.170 0.000 0.000 0.285 103 I C -0.636 175.471 176.117 -0.016 0.000 1.039 103 I CA -0.922 60.328 61.300 -0.083 0.000 1.074 103 I CB 1.931 39.810 38.000 -0.202 0.000 1.228 103 I HN -0.170 nan 8.210 nan 0.000 0.436 104 D N 4.888 125.296 120.400 0.013 0.000 2.233 104 D HA 0.572 5.212 4.640 0.000 0.000 0.240 104 D C 0.644 176.971 176.300 0.044 0.000 1.074 104 D CA 0.319 54.352 54.000 0.054 0.000 0.838 104 D CB 1.486 42.319 40.800 0.056 0.000 1.124 104 D HN 0.826 nan 8.370 nan 0.000 0.475 105 G N 2.734 111.581 108.800 0.078 0.000 2.288 105 G HA2 -0.251 3.709 3.960 0.000 0.000 0.205 105 G HA3 -0.251 3.709 3.960 0.000 0.000 0.205 105 G C 0.937 175.928 174.900 0.152 0.000 1.071 105 G CA 0.400 45.565 45.100 0.107 0.000 0.788 105 G HN 0.672 nan 8.290 nan 0.000 0.491 106 T N -3.560 111.074 114.554 0.132 0.000 2.881 106 T HA -0.142 4.208 4.350 0.000 0.000 0.270 106 T C 2.464 177.299 174.700 0.224 0.000 1.068 106 T CA 2.109 64.315 62.100 0.176 0.000 1.131 106 T CB -0.288 68.647 68.868 0.112 0.000 0.871 106 T HN 0.934 nan 8.240 nan 0.000 0.479 107 C N 1.899 121.305 119.300 0.176 0.000 2.466 107 C HA 0.026 4.486 4.460 0.000 0.000 0.278 107 C C 2.710 177.854 174.990 0.257 0.000 1.288 107 C CA 0.749 59.882 59.018 0.191 0.000 1.722 107 C CB -1.592 26.218 27.740 0.117 0.000 2.017 107 C HN 0.532 nan 8.230 nan 0.000 0.488 108 N N 0.428 119.263 118.700 0.224 0.000 2.104 108 N HA -0.136 4.604 4.740 0.000 0.000 0.190 108 N C 1.462 177.168 175.510 0.327 0.000 1.024 108 N CA 1.474 54.703 53.050 0.300 0.000 0.853 108 N CB -0.854 37.851 38.487 0.364 0.000 1.008 108 N HN 0.621 nan 8.380 nan 0.000 0.424 109 F N 1.572 121.606 119.950 0.141 0.000 2.126 109 F HA -0.136 4.390 4.527 -0.001 0.000 0.299 109 F C 2.119 177.965 175.800 0.077 0.000 1.096 109 F CA 0.827 58.885 58.000 0.096 0.000 1.255 109 F CB -0.388 38.647 39.000 0.058 0.000 0.997 109 F HN -0.200 nan 8.300 nan 0.000 0.479 110 V N -0.467 119.461 119.914 0.023 0.000 2.407 110 V HA -0.310 3.810 4.120 0.000 0.000 0.248 110 V C 1.668 177.626 176.094 -0.227 0.000 1.055 110 V CA 2.321 64.527 62.300 -0.156 0.000 1.049 110 V CB -0.888 30.878 31.823 -0.094 0.000 0.662 110 V HN 0.375 nan 8.190 nan 0.000 0.455 111 H N -0.389 118.665 119.070 -0.025 0.000 2.526 111 H HA 0.269 4.825 4.556 -0.001 0.000 0.274 111 H C 0.752 176.100 175.328 0.034 0.000 0.999 111 H CA -0.223 55.828 56.048 0.005 0.000 1.157 111 H CB 0.165 29.947 29.762 0.033 0.000 1.407 111 H HN 0.072 nan 8.280 nan 0.000 0.568 112 R N -0.922 119.617 120.500 0.065 0.000 3.758 112 R HA -0.214 4.126 4.340 0.000 0.000 0.299 112 R C -0.761 175.638 176.300 0.164 0.000 1.182 112 R CA 0.255 56.382 56.100 0.045 0.000 0.809 112 R CB -2.967 27.333 30.300 0.000 0.000 1.249 112 R HN 0.396 nan 8.270 nan 0.000 0.497 113 F N 3.607 123.606 119.950 0.082 0.000 2.471 113 F HA 0.191 4.720 4.527 0.003 0.000 0.365 113 F C -0.836 175.020 175.800 0.094 0.000 1.095 113 F CA -2.127 55.919 58.000 0.077 0.000 1.174 113 F CB 0.830 39.870 39.000 0.066 0.000 1.105 113 F HN -0.114 nan 8.300 nan 0.000 0.535 114 P HA -0.113 nan 4.420 nan 0.000 0.296 114 P C -0.500 176.814 177.300 0.022 0.000 1.447 114 P CA 0.608 63.668 63.100 -0.066 0.000 0.750 114 P CB -0.410 31.220 31.700 -0.117 0.000 1.451 115 T N 0.227 114.815 114.554 0.056 0.000 3.327 115 T HA 0.349 4.699 4.350 0.000 0.000 0.373 115 T C -0.316 174.380 174.700 -0.006 0.000 1.589 115 T CA -0.462 61.648 62.100 0.018 0.000 1.497 115 T CB 0.643 69.590 68.868 0.132 0.000 1.032 115 T HN 0.007 nan 8.240 nan 0.000 0.640 116 V N 0.478 120.341 119.914 -0.084 0.000 2.876 116 V HA 1.049 5.169 4.120 0.000 0.000 0.312 116 V C -1.158 174.861 176.094 -0.126 0.000 1.085 116 V CA -0.729 61.548 62.300 -0.037 0.000 0.945 116 V CB 1.759 33.634 31.823 0.086 0.000 1.017 116 V HN 0.739 nan 8.190 nan 0.000 0.428 117 A N 3.844 126.617 122.820 -0.079 0.000 2.564 117 A HA 0.982 5.302 4.320 0.000 0.000 0.288 117 A C -1.221 176.375 177.584 0.021 0.000 1.164 117 A CA -0.584 51.427 52.037 -0.044 0.000 0.712 117 A CB 2.092 21.050 19.000 -0.069 0.000 1.303 117 A HN 1.650 nan 8.150 nan 0.000 0.418 118 V N 0.370 120.337 119.914 0.089 0.000 2.656 118 V HA 0.762 4.882 4.120 0.000 0.000 0.307 118 V C -0.089 176.082 176.094 0.128 0.000 1.051 118 V CA -0.460 61.899 62.300 0.097 0.000 0.893 118 V CB 1.653 33.547 31.823 0.119 0.000 0.999 118 V HN 0.946 nan 8.190 nan 0.000 0.426 119 S N 4.827 120.600 115.700 0.122 0.000 2.594 119 S HA 0.790 5.260 4.470 0.000 0.000 0.296 119 S C -1.127 173.581 174.600 0.181 0.000 1.124 119 S CA -0.453 57.836 58.200 0.150 0.000 1.011 119 S CB 0.811 64.094 63.200 0.138 0.000 1.016 119 S HN 0.579 nan 8.310 nan 0.000 0.485 120 I N 3.986 124.689 120.570 0.220 0.000 2.447 120 I HA 0.526 4.696 4.170 0.000 0.000 0.287 120 I C 0.502 176.814 176.117 0.324 0.000 1.023 120 I CA -0.654 60.828 61.300 0.303 0.000 1.083 120 I CB 1.979 40.182 38.000 0.339 0.000 1.245 120 I HN 0.735 nan 8.210 nan 0.000 0.434 121 G N 4.892 113.854 108.800 0.271 0.000 2.473 121 G HA2 0.719 4.679 3.960 0.000 0.000 0.321 121 G HA3 0.719 4.679 3.960 0.000 0.000 0.321 121 G C -1.884 172.968 174.900 -0.081 0.000 1.200 121 G CA -0.381 44.782 45.100 0.105 0.000 0.963 121 G HN 0.332 nan 8.290 nan 0.000 0.483 122 F N 1.028 120.558 119.950 -0.700 0.000 2.557 122 F HA 0.713 5.240 4.527 0.000 0.000 0.316 122 F C -0.083 175.280 175.800 -0.727 0.000 1.141 122 F CA -0.960 56.389 58.000 -1.087 0.000 0.922 122 F CB 2.037 39.729 39.000 -2.181 0.000 1.194 122 F HN 0.715 nan 8.300 nan 0.000 0.443 123 A N 4.783 126.930 122.820 -1.122 0.000 2.350 123 A HA 0.877 5.197 4.320 0.000 0.000 0.324 123 A C -1.835 175.205 177.584 -0.907 0.000 1.118 123 A CA -0.796 50.783 52.037 -0.762 0.000 0.783 123 A CB 1.809 20.523 19.000 -0.476 0.000 1.236 123 A HN 0.826 nan 8.150 nan 0.000 0.457 124 V N 2.647 122.233 119.914 -0.548 0.000 2.851 124 V HA 0.604 4.724 4.120 0.000 0.000 0.307 124 V C -0.027 175.909 176.094 -0.263 0.000 1.129 124 V CA -0.624 61.431 62.300 -0.409 0.000 0.932 124 V CB 1.615 33.276 31.823 -0.269 0.000 1.024 124 V HN 1.053 nan 8.190 nan 0.000 0.426 125 R N 4.122 124.487 120.500 -0.225 0.000 3.422 125 R HA -0.214 4.126 4.340 0.000 0.000 0.267 125 R C 0.701 176.731 176.300 -0.451 0.000 1.074 125 R CA 1.050 57.019 56.100 -0.218 0.000 0.718 125 R CB -1.681 28.558 30.300 -0.100 0.000 1.157 125 R HN 0.962 nan 8.270 nan 0.000 0.440 126 Q N -0.860 118.646 119.800 -0.489 0.000 2.480 126 Q HA -0.245 4.095 4.340 0.000 0.000 0.265 126 Q C -0.969 174.846 176.000 -0.309 0.000 1.072 126 Q CA 1.765 57.286 55.803 -0.469 0.000 1.018 126 Q CB -0.173 28.097 28.738 -0.781 0.000 1.433 126 Q HN 0.472 nan 8.270 nan 0.000 0.513 127 E N 0.238 120.280 120.200 -0.263 0.000 2.238 127 E HA 0.342 4.692 4.350 0.000 0.000 0.267 127 E C -0.401 176.082 176.600 -0.195 0.000 0.887 127 E CA -0.843 55.446 56.400 -0.185 0.000 0.769 127 E CB 1.233 30.853 29.700 -0.133 0.000 1.187 127 E HN 0.281 nan 8.360 nan 0.000 0.416 128 L N 2.781 123.915 121.223 -0.149 0.000 2.385 128 L HA 0.057 4.397 4.340 0.000 0.000 0.281 128 L C 1.460 178.261 176.870 -0.115 0.000 1.106 128 L CA -0.006 54.745 54.840 -0.149 0.000 0.856 128 L CB 0.234 42.237 42.059 -0.094 0.000 1.186 128 L HN 0.558 nan 8.230 nan 0.000 0.453 129 E N 4.296 124.401 120.200 -0.158 0.000 2.022 129 E HA 0.036 4.386 4.350 0.000 0.000 0.190 129 E C -0.138 176.493 176.600 0.051 0.000 0.973 129 E CA 1.085 57.450 56.400 -0.058 0.000 0.816 129 E CB 0.251 29.941 29.700 -0.016 0.000 0.781 129 E HN 0.408 nan 8.360 nan 0.000 0.456 130 F N -2.314 117.662 119.950 0.045 0.000 2.629 130 F HA 0.840 5.367 4.527 0.000 0.000 0.316 130 F C -0.009 175.870 175.800 0.132 0.000 1.081 130 F CA -0.966 57.078 58.000 0.073 0.000 0.954 130 F CB 1.563 40.630 39.000 0.112 0.000 1.337 130 F HN 0.003 nan 8.300 nan 0.000 0.474 131 G N 0.401 109.527 108.800 0.542 0.000 2.620 131 G HA2 0.628 4.588 3.960 0.000 0.000 0.301 131 G HA3 0.628 4.588 3.960 0.000 0.000 0.301 131 G C -2.372 172.773 174.900 0.408 0.000 1.347 131 G CA -1.144 44.196 45.100 0.399 0.000 0.971 131 G HN 0.784 nan 8.290 nan 0.000 0.488 132 V N 2.027 122.134 119.914 0.322 0.000 2.567 132 V HA 0.469 4.589 4.120 0.000 0.000 0.298 132 V C -0.593 175.632 176.094 0.218 0.000 1.047 132 V CA -0.464 61.975 62.300 0.231 0.000 0.880 132 V CB 1.403 33.288 31.823 0.103 0.000 1.009 132 V HN 0.679 nan 8.190 nan 0.000 0.429 133 I N 4.814 125.535 120.570 0.251 0.000 2.436 133 I HA 0.466 4.636 4.170 0.000 0.000 0.289 133 I C -1.287 175.058 176.117 0.381 0.000 1.010 133 I CA -0.692 60.754 61.300 0.244 0.000 1.098 133 I CB 2.067 40.151 38.000 0.139 0.000 1.266 133 I HN 0.656 nan 8.210 nan 0.000 0.434 134 Y N 5.553 125.948 120.300 0.159 0.000 2.334 134 Y HA 0.331 4.880 4.550 -0.002 0.000 0.336 134 Y C -0.126 175.882 175.900 0.180 0.000 0.960 134 Y CA -0.739 57.458 58.100 0.162 0.000 1.164 134 Y CB 0.970 39.480 38.460 0.083 0.000 1.155 134 Y HN 0.561 nan 8.280 nan 0.000 0.478 135 H N 6.213 125.100 119.070 -0.305 0.000 3.067 135 H HA 0.129 4.686 4.556 0.001 0.000 0.265 135 H C 0.651 175.587 175.328 -0.653 0.000 1.234 135 H CA -0.366 55.506 56.048 -0.293 0.000 1.452 135 H CB 0.345 30.053 29.762 -0.089 0.000 1.527 135 H HN 1.050 nan 8.280 nan 0.000 0.486 136 C N 2.342 121.476 119.300 -0.276 0.000 2.376 136 C HA -0.244 4.216 4.460 0.000 0.000 0.275 136 C C 2.855 177.806 174.990 -0.065 0.000 1.200 136 C CA 1.729 60.630 59.018 -0.195 0.000 1.756 136 C CB -1.075 26.686 27.740 0.035 0.000 2.050 136 C HN 0.974 nan 8.230 nan 0.000 0.460 137 T N -0.858 113.745 114.554 0.082 0.000 2.809 137 T HA -0.094 4.256 4.350 0.000 0.000 0.260 137 T C 1.366 176.025 174.700 -0.069 0.000 1.039 137 T CA 1.270 63.394 62.100 0.040 0.000 1.141 137 T CB -0.483 68.431 68.868 0.076 0.000 0.869 137 T HN 0.614 nan 8.240 nan 0.000 0.437 138 E N 1.221 121.291 120.200 -0.217 0.000 2.512 138 E HA 0.049 4.399 4.350 0.000 0.000 0.195 138 E C -0.151 176.288 176.600 -0.268 0.000 1.083 138 E CA -0.126 56.053 56.400 -0.369 0.000 0.873 138 E CB -0.261 28.965 29.700 -0.791 0.000 0.897 138 E HN 0.591 nan 8.360 nan 0.000 0.514 139 E N 0.956 121.013 120.200 -0.238 0.000 2.294 139 E HA -0.260 4.090 4.350 0.000 0.000 0.228 139 E C -0.598 175.927 176.600 -0.126 0.000 1.253 139 E CA 0.337 56.640 56.400 -0.162 0.000 0.716 139 E CB -0.816 28.892 29.700 0.013 0.000 1.184 139 E HN 0.227 nan 8.360 nan 0.000 0.374 140 R N 0.785 121.139 120.500 -0.244 0.000 2.255 140 R HA 0.386 4.726 4.340 0.000 0.000 0.326 140 R C -0.350 175.869 176.300 -0.135 0.000 0.986 140 R CA -0.925 55.038 56.100 -0.228 0.000 0.847 140 R CB 1.151 31.280 30.300 -0.286 0.000 1.111 140 R HN 0.003 nan 8.270 nan 0.000 0.452 141 L N 4.693 125.881 121.223 -0.059 0.000 2.283 141 L HA 0.341 4.681 4.340 0.000 0.000 0.281 141 L C -1.347 175.500 176.870 -0.039 0.000 1.033 141 L CA -0.533 54.396 54.840 0.148 0.000 0.848 141 L CB 0.315 42.478 42.059 0.173 0.000 1.226 141 L HN 0.407 nan 8.230 nan 0.000 0.429 142 Y N 2.658 123.065 120.300 0.177 0.000 2.310 142 Y HA 0.701 5.251 4.550 0.000 0.000 0.326 142 Y C 0.844 176.853 175.900 0.181 0.000 1.151 142 Y CA -0.296 57.898 58.100 0.157 0.000 1.195 142 Y CB 1.710 40.234 38.460 0.107 0.000 1.210 142 Y HN 0.646 nan 8.280 nan 0.000 0.483 143 T N -0.644 114.132 114.554 0.371 0.000 2.894 143 T HA 0.842 5.192 4.350 0.000 0.000 0.309 143 T C -0.538 174.379 174.700 0.362 0.000 1.208 143 T CA -0.943 61.379 62.100 0.370 0.000 1.016 143 T CB 1.774 70.892 68.868 0.415 0.000 1.192 143 T HN 0.959 nan 8.240 nan 0.000 0.491 144 G N 0.950 109.949 108.800 0.331 0.000 2.719 144 G HA2 0.682 4.642 3.960 0.000 0.000 0.298 144 G HA3 0.682 4.642 3.960 0.000 0.000 0.298 144 G C -1.580 173.431 174.900 0.184 0.000 1.411 144 G CA -1.068 44.170 45.100 0.230 0.000 0.991 144 G HN 0.782 nan 8.290 nan 0.000 0.509 145 R N 0.869 121.403 120.500 0.057 0.000 2.538 145 R HA 0.379 4.719 4.340 0.000 0.000 0.292 145 R C -0.018 176.251 176.300 -0.052 0.000 1.008 145 R CA -1.045 55.016 56.100 -0.066 0.000 0.896 145 R CB 2.777 32.856 30.300 -0.367 0.000 1.187 145 R HN 0.649 nan 8.270 nan 0.000 0.440 146 R N 1.129 121.606 120.500 -0.038 0.000 2.523 146 R HA -0.054 4.286 4.340 0.000 0.000 0.281 146 R C 0.670 176.971 176.300 0.001 0.000 0.969 146 R CA 1.876 57.971 56.100 -0.008 0.000 1.093 146 R CB 0.070 30.374 30.300 0.006 0.000 0.917 146 R HN 0.932 nan 8.270 nan 0.000 0.408 147 G N 3.973 112.791 108.800 0.028 0.000 2.203 147 G HA2 -0.325 3.635 3.960 0.000 0.000 0.263 147 G HA3 -0.325 3.635 3.960 0.000 0.000 0.263 147 G C 0.420 175.352 174.900 0.054 0.000 1.012 147 G CA 0.762 45.893 45.100 0.051 0.000 0.749 147 G HN 0.767 nan 8.290 nan 0.000 0.512 148 R N -0.756 119.764 120.500 0.033 0.000 2.538 148 R HA 0.461 4.802 4.340 0.000 0.000 0.372 148 R C 1.114 177.492 176.300 0.129 0.000 0.950 148 R CA 0.217 56.351 56.100 0.056 0.000 1.168 148 R CB 0.928 31.215 30.300 -0.022 0.000 1.542 148 R HN 1.555 nan 8.270 nan 0.000 0.536 149 G N 1.319 110.163 108.800 0.075 0.000 2.756 149 G HA2 -0.011 3.949 3.960 0.000 0.000 0.678 149 G HA3 -0.011 3.949 3.960 0.000 0.000 0.678 149 G C -0.927 173.998 174.900 0.042 0.000 1.349 149 G CA -0.483 44.625 45.100 0.013 0.000 0.847 149 G HN 0.345 nan 8.290 nan 0.000 0.548 150 A N -0.208 122.486 122.820 -0.211 0.000 2.365 150 A HA 0.975 5.295 4.320 0.000 0.000 0.318 150 A C -0.687 176.645 177.584 -0.419 0.000 1.091 150 A CA -0.488 51.498 52.037 -0.085 0.000 0.763 150 A CB 1.050 20.045 19.000 -0.008 0.000 1.248 150 A HN 1.403 nan 8.150 nan 0.000 0.442 151 F N 0.024 120.032 119.950 0.096 0.000 2.603 151 F HA 0.629 5.156 4.527 -0.001 0.000 0.317 151 F C -0.039 175.804 175.800 0.071 0.000 1.066 151 F CA -0.729 57.316 58.000 0.074 0.000 0.941 151 F CB 2.245 41.273 39.000 0.048 0.000 1.291 151 F HN 0.635 nan 8.300 nan 0.000 0.472 152 C N 3.395 122.792 119.300 0.162 0.000 2.383 152 C HA 0.471 4.931 4.460 0.000 0.000 0.330 152 C C -0.578 174.387 174.990 -0.042 0.000 1.168 152 C CA -0.878 58.078 59.018 -0.104 0.000 1.374 152 C CB -0.959 26.645 27.740 -0.227 0.000 2.014 152 C HN 0.845 nan 8.230 nan 0.000 0.439 153 N N 3.999 122.671 118.700 -0.047 0.000 2.669 153 N HA -0.183 4.557 4.740 0.000 0.000 0.266 153 N C 0.692 176.230 175.510 0.046 0.000 1.024 153 N CA 1.888 54.933 53.050 -0.007 0.000 0.766 153 N CB -0.953 37.510 38.487 -0.040 0.000 0.898 153 N HN 1.818 nan 8.380 nan 0.000 0.548 154 G N 0.682 109.538 108.800 0.094 0.000 2.352 154 G HA2 -0.249 3.711 3.960 0.000 0.000 0.283 154 G HA3 -0.249 3.711 3.960 0.000 0.000 0.283 154 G C -0.328 174.689 174.900 0.195 0.000 0.946 154 G CA 0.533 45.712 45.100 0.131 0.000 1.317 154 G HN 0.676 nan 8.290 nan 0.000 0.478 155 Q N -1.060 118.921 119.800 0.302 0.000 2.444 155 Q HA 0.338 4.678 4.340 0.000 0.000 0.239 155 Q C 0.072 176.104 176.000 0.054 0.000 0.853 155 Q CA -1.124 54.778 55.803 0.164 0.000 0.856 155 Q CB 1.418 30.203 28.738 0.078 0.000 1.413 155 Q HN 0.385 nan 8.270 nan 0.000 0.437 156 R N 2.162 122.621 120.500 -0.069 0.000 2.523 156 R HA 0.082 4.422 4.340 0.000 0.000 0.281 156 R C -1.058 175.090 176.300 -0.253 0.000 0.969 156 R CA 0.743 56.580 56.100 -0.438 0.000 1.093 156 R CB 0.139 30.279 30.300 -0.266 0.000 0.917 156 R HN 0.561 nan 8.270 nan 0.000 0.408 157 L N 5.157 126.201 121.223 -0.299 0.000 2.360 157 L HA 0.606 4.946 4.340 0.000 0.000 0.271 157 L C 0.232 177.045 176.870 -0.095 0.000 1.057 157 L CA -0.822 53.949 54.840 -0.115 0.000 0.803 157 L CB 1.562 43.596 42.059 -0.041 0.000 1.207 157 L HN 0.616 nan 8.230 nan 0.000 0.445 158 R N 0.390 120.869 120.500 -0.036 0.000 2.536 158 R HA 0.390 4.730 4.340 0.000 0.000 0.269 158 R C -1.077 175.224 176.300 0.002 0.000 1.113 158 R CA -0.635 55.450 56.100 -0.025 0.000 0.948 158 R CB 2.300 32.583 30.300 -0.028 0.000 1.237 158 R HN 0.461 nan 8.270 nan 0.000 0.441 159 V N 0.510 120.427 119.914 0.005 0.000 3.051 159 V HA 0.164 4.284 4.120 0.000 0.000 0.306 159 V C 1.425 177.530 176.094 0.018 0.000 1.083 159 V CA 0.518 62.828 62.300 0.017 0.000 1.104 159 V CB 1.727 33.560 31.823 0.016 0.000 1.027 159 V HN 1.012 nan 8.190 nan 0.000 0.483 160 S N 1.524 117.240 115.700 0.026 0.000 2.400 160 S HA 0.025 4.495 4.470 0.000 0.000 0.232 160 S C 1.700 176.312 174.600 0.020 0.000 1.025 160 S CA 1.079 59.294 58.200 0.025 0.000 0.993 160 S CB -1.192 62.027 63.200 0.032 0.000 0.808 160 S HN 2.849 nan 8.310 nan 0.000 0.478 161 G N 0.856 109.667 108.800 0.019 0.000 2.272 161 G HA2 -0.243 3.717 3.960 0.000 0.000 0.280 161 G HA3 -0.243 3.717 3.960 0.000 0.000 0.280 161 G C -0.298 174.611 174.900 0.015 0.000 1.067 161 G CA 0.348 45.457 45.100 0.015 0.000 0.902 161 G HN 0.831 nan 8.290 nan 0.000 0.500 162 E N -0.088 120.124 120.200 0.020 0.000 2.266 162 E HA 0.665 5.015 4.350 0.000 0.000 0.277 162 E C 1.415 178.025 176.600 0.016 0.000 1.018 162 E CA 0.188 56.599 56.400 0.020 0.000 0.840 162 E CB 0.914 30.631 29.700 0.029 0.000 1.082 162 E HN 0.483 nan 8.360 nan 0.000 0.395 163 T N 0.033 114.593 114.554 0.009 0.000 2.975 163 T HA 0.155 4.505 4.350 0.000 0.000 0.261 163 T C 0.116 174.816 174.700 0.001 0.000 0.984 163 T CA -0.290 61.813 62.100 0.005 0.000 0.911 163 T CB 0.043 68.912 68.868 0.002 0.000 1.127 163 T HN 0.299 nan 8.240 nan 0.000 0.514 164 D N 1.908 122.307 120.400 -0.003 0.000 2.422 164 D HA 0.201 4.841 4.640 0.000 0.000 0.227 164 D C 1.147 177.440 176.300 -0.011 0.000 1.190 164 D CA -0.668 53.324 54.000 -0.013 0.000 0.905 164 D CB 0.916 41.701 40.800 -0.024 0.000 1.034 164 D HN 0.116 nan 8.370 nan 0.000 0.507 165 L N 3.571 124.789 121.223 -0.008 0.000 2.189 165 L HA -0.164 4.176 4.340 0.000 0.000 0.214 165 L C 1.979 178.843 176.870 -0.009 0.000 1.097 165 L CA 1.654 56.495 54.840 0.001 0.000 0.764 165 L CB -0.763 41.295 42.059 -0.003 0.000 0.900 165 L HN 0.370 nan 8.230 nan 0.000 0.436 166 S N -0.167 115.511 115.700 -0.038 0.000 2.400 166 S HA -0.167 4.303 4.470 0.000 0.000 0.232 166 S C 1.331 175.840 174.600 -0.151 0.000 1.025 166 S CA 1.457 59.610 58.200 -0.077 0.000 0.993 166 S CB -0.250 62.898 63.200 -0.087 0.000 0.808 166 S HN 0.736 nan 8.310 nan 0.000 0.478 167 K N 0.345 120.675 120.400 -0.115 0.000 3.010 167 K HA 0.615 4.935 4.320 0.000 0.000 0.211 167 K C -0.526 176.112 176.600 0.064 0.000 1.146 167 K CA -0.393 55.811 56.287 -0.138 0.000 1.070 167 K CB 0.856 33.283 32.500 -0.121 0.000 0.908 167 K HN 0.178 nan 8.250 nan 0.000 0.463 168 A N 1.474 124.351 122.820 0.096 0.000 2.330 168 A HA 0.495 4.815 4.320 0.000 0.000 0.327 168 A C -0.857 176.804 177.584 0.129 0.000 1.155 168 A CA -0.842 51.259 52.037 0.106 0.000 0.803 168 A CB 0.964 20.006 19.000 0.070 0.000 1.208 168 A HN 0.527 nan 8.150 nan 0.000 0.477 169 L N 3.454 124.733 121.223 0.094 0.000 2.260 169 L HA 0.480 4.820 4.340 0.000 0.000 0.289 169 L C -1.084 175.827 176.870 0.069 0.000 1.057 169 L CA -0.477 54.401 54.840 0.063 0.000 0.811 169 L CB 1.084 43.162 42.059 0.031 0.000 1.184 169 L HN 0.483 nan 8.230 nan 0.000 0.429 170 V N 6.170 126.123 119.914 0.066 0.000 2.417 170 V HA 0.425 4.545 4.120 0.000 0.000 0.291 170 V C 0.158 176.266 176.094 0.023 0.000 1.024 170 V CA -0.614 61.727 62.300 0.069 0.000 0.861 170 V CB 1.762 33.643 31.823 0.098 0.000 0.985 170 V HN 0.556 nan 8.190 nan 0.000 0.436 171 L N 3.756 124.986 121.223 0.012 0.000 2.331 171 L HA 0.830 5.170 4.340 0.000 0.000 0.275 171 L C 0.065 176.679 176.870 -0.427 0.000 1.022 171 L CA -0.110 54.713 54.840 -0.028 0.000 0.812 171 L CB 1.975 44.164 42.059 0.218 0.000 1.257 171 L HN 0.744 nan 8.230 nan 0.000 0.435 172 T N 0.745 115.053 114.554 -0.410 0.000 2.769 172 T HA 0.494 4.844 4.350 0.000 0.000 0.306 172 T C -1.636 172.942 174.700 -0.204 0.000 1.400 172 T CA -0.501 61.160 62.100 -0.733 0.000 1.007 172 T CB 2.155 70.362 68.868 -1.103 0.000 1.392 172 T HN 0.615 nan 8.240 nan 0.000 0.500 173 E N 0.956 121.091 120.200 -0.109 0.000 2.429 173 E HA 0.495 4.845 4.350 0.000 0.000 0.276 173 E C -0.892 175.780 176.600 0.120 0.000 0.953 173 E CA -0.641 55.800 56.400 0.070 0.000 0.787 173 E CB 2.006 31.770 29.700 0.108 0.000 1.307 173 E HN 0.637 nan 8.360 nan 0.000 0.458 174 I N 1.150 121.713 120.570 -0.012 0.000 2.365 174 I HA 0.295 4.465 4.170 0.000 0.000 0.291 174 I C 1.255 177.349 176.117 -0.038 0.000 1.004 174 I CA -0.496 60.718 61.300 -0.142 0.000 1.311 174 I CB 1.179 38.916 38.000 -0.437 0.000 1.401 174 I HN 0.479 nan 8.210 nan 0.000 0.491 175 G N 5.849 114.654 108.800 0.007 0.000 2.744 175 G HA2 0.067 4.027 3.960 0.000 0.000 0.257 175 G HA3 0.067 4.027 3.960 0.000 0.000 0.257 175 G C -1.802 173.099 174.900 0.003 0.000 1.244 175 G CA -0.573 44.530 45.100 0.005 0.000 0.916 175 G HN 0.458 nan 8.290 nan 0.000 0.564 176 P HA 0.016 nan 4.420 nan 0.000 0.219 176 P C 0.629 177.950 177.300 0.036 0.000 1.150 176 P CA 0.839 63.983 63.100 0.074 0.000 0.814 176 P CB 0.196 32.000 31.700 0.173 0.000 0.787 177 K N 0.257 120.669 120.400 0.020 0.000 2.319 177 K HA 0.161 4.481 4.320 0.000 0.000 0.265 177 K C 0.444 177.034 176.600 -0.015 0.000 1.000 177 K CA 0.330 56.623 56.287 0.010 0.000 0.943 177 K CB 0.548 33.054 32.500 0.010 0.000 0.950 177 K HN -0.046 nan 8.250 nan 0.000 0.485 178 R N 1.903 122.395 120.500 -0.013 0.000 2.648 178 R HA 0.041 4.381 4.340 0.000 0.000 0.341 178 R C -0.924 175.365 176.300 -0.017 0.000 1.154 178 R CA -0.235 55.847 56.100 -0.030 0.000 1.228 178 R CB 0.335 30.613 30.300 -0.037 0.000 1.311 178 R HN 0.735 nan 8.270 nan 0.000 0.659 179 D N -0.876 119.519 120.400 -0.008 0.000 2.225 179 D HA 0.151 4.791 4.640 0.000 0.000 0.249 179 D C -1.954 174.344 176.300 -0.005 0.000 1.052 179 D CA -1.828 52.170 54.000 -0.003 0.000 0.909 179 D CB 1.983 42.784 40.800 0.002 0.000 1.186 179 D HN -0.205 nan 8.370 nan 0.000 0.431 180 P HA -0.212 nan 4.420 nan 0.000 0.219 180 P C 1.044 178.343 177.300 -0.001 0.000 1.145 180 P CA 2.199 65.297 63.100 -0.003 0.000 0.813 180 P CB 0.184 31.882 31.700 -0.003 0.000 0.771 181 A N -0.621 122.197 122.820 -0.004 0.000 1.843 181 A HA -0.140 4.180 4.320 0.000 0.000 0.213 181 A C 2.330 179.912 177.584 -0.003 0.000 1.202 181 A CA 2.323 54.355 52.037 -0.009 0.000 0.607 181 A CB -1.861 17.131 19.000 -0.012 0.000 0.847 181 A HN 0.315 nan 8.150 nan 0.000 0.445 182 T N -1.443 113.115 114.554 0.007 0.000 2.759 182 T HA -0.128 4.222 4.350 0.000 0.000 0.269 182 T C 1.749 176.489 174.700 0.066 0.000 1.042 182 T CA 1.519 63.637 62.100 0.029 0.000 1.140 182 T CB -0.439 68.444 68.868 0.025 0.000 0.864 182 T HN 0.110 nan 8.240 nan 0.000 0.455 183 L N 1.104 122.351 121.223 0.039 0.000 2.005 183 L HA 0.039 4.379 4.340 0.000 0.000 0.207 183 L C 2.775 179.717 176.870 0.119 0.000 1.072 183 L CA 1.868 56.747 54.840 0.065 0.000 0.744 183 L CB -1.154 40.912 42.059 0.010 0.000 0.895 183 L HN 0.375 nan 8.230 nan 0.000 0.433 184 K N -0.244 120.189 120.400 0.055 0.000 2.074 184 K HA -0.239 4.081 4.320 0.000 0.000 0.209 184 K C 2.012 178.628 176.600 0.027 0.000 1.048 184 K CA 1.223 57.530 56.287 0.034 0.000 0.926 184 K CB -0.369 32.131 32.500 -0.000 0.000 0.713 184 K HN 0.055 nan 8.250 nan 0.000 0.444 185 L N 0.777 122.008 121.223 0.012 0.000 2.017 185 L HA -0.157 4.183 4.340 0.000 0.000 0.208 185 L C 2.033 178.919 176.870 0.027 0.000 1.073 185 L CA 1.528 56.341 54.840 -0.045 0.000 0.745 185 L CB -0.676 41.312 42.059 -0.117 0.000 0.894 185 L HN 0.117 nan 8.230 nan 0.000 0.432 186 F N -0.621 119.323 119.950 -0.010 0.000 2.065 186 F HA -0.279 4.248 4.527 -0.000 0.000 0.298 186 F C 2.065 177.889 175.800 0.040 0.000 1.112 186 F CA 1.731 59.759 58.000 0.045 0.000 1.212 186 F CB -0.207 38.812 39.000 0.032 0.000 0.975 186 F HN 0.043 nan 8.300 nan 0.000 0.476 187 L N -0.028 121.266 121.223 0.117 0.000 2.083 187 L HA -0.175 4.165 4.340 0.000 0.000 0.209 187 L C 2.515 179.327 176.870 -0.097 0.000 1.083 187 L CA 1.784 56.621 54.840 -0.003 0.000 0.752 187 L CB -1.991 40.114 42.059 0.078 0.000 0.899 187 L HN 0.216 nan 8.230 nan 0.000 0.433 188 S N 0.466 116.122 115.700 -0.074 0.000 2.351 188 S HA -0.168 4.302 4.470 0.000 0.000 0.220 188 S C 1.730 176.254 174.600 -0.127 0.000 1.035 188 S CA 1.336 59.479 58.200 -0.096 0.000 1.031 188 S CB -0.444 62.702 63.200 -0.090 0.000 0.928 188 S HN 0.455 nan 8.310 nan 0.000 0.433 189 N N 1.240 119.856 118.700 -0.139 0.000 2.149 189 N HA -0.075 4.665 4.740 0.000 0.000 0.188 189 N C 1.641 177.052 175.510 -0.165 0.000 1.019 189 N CA 1.146 54.098 53.050 -0.165 0.000 0.857 189 N CB -0.429 38.006 38.487 -0.087 0.000 0.997 189 N HN 0.422 nan 8.380 nan 0.000 0.426 190 M N 0.934 120.416 119.600 -0.198 0.000 2.132 190 M HA -0.118 4.362 4.480 0.000 0.000 0.263 190 M C 2.085 178.321 176.300 -0.106 0.000 1.065 190 M CA 1.440 56.639 55.300 -0.167 0.000 1.122 190 M CB 0.028 32.434 32.600 -0.323 0.000 1.365 190 M HN 0.100 nan 8.290 nan 0.000 0.411 191 E N 0.202 120.332 120.200 -0.117 0.000 2.058 191 E HA -0.255 4.095 4.350 0.000 0.000 0.194 191 E C 1.972 178.524 176.600 -0.080 0.000 0.997 191 E CA 1.407 57.745 56.400 -0.103 0.000 0.801 191 E CB -0.055 29.568 29.700 -0.129 0.000 0.746 191 E HN 0.538 nan 8.360 nan 0.000 0.450 192 R N 0.102 120.550 120.500 -0.086 0.000 2.080 192 R HA -0.135 4.205 4.340 0.000 0.000 0.236 192 R C 2.532 178.818 176.300 -0.024 0.000 1.137 192 R CA 1.254 57.324 56.100 -0.051 0.000 0.943 192 R CB -0.442 29.801 30.300 -0.094 0.000 0.846 192 R HN 0.275 nan 8.270 nan 0.000 0.431 193 L N 0.751 121.934 121.223 -0.066 0.000 2.131 193 L HA -0.132 4.208 4.340 0.000 0.000 0.210 193 L C 2.086 178.966 176.870 0.017 0.000 1.092 193 L CA 1.394 56.212 54.840 -0.037 0.000 0.759 193 L CB -0.589 41.453 42.059 -0.029 0.000 0.903 193 L HN 0.196 nan 8.230 nan 0.000 0.435 194 L N -1.254 119.983 121.223 0.024 0.000 2.109 194 L HA -0.153 4.187 4.340 0.000 0.000 0.207 194 L C 2.499 179.434 176.870 0.108 0.000 1.086 194 L CA 1.459 56.330 54.840 0.051 0.000 0.760 194 L CB -0.919 41.156 42.059 0.028 0.000 0.910 194 L HN 0.334 nan 8.230 nan 0.000 0.437 195 H N -1.356 117.698 119.070 -0.027 0.000 2.423 195 H HA -0.041 4.515 4.556 -0.000 0.000 0.297 195 H C 1.821 177.134 175.328 -0.024 0.000 1.075 195 H CA 0.665 56.698 56.048 -0.025 0.000 1.342 195 H CB 0.511 30.254 29.762 -0.031 0.000 1.395 195 H HN 0.352 nan 8.280 nan 0.000 0.530 196 A N 0.646 123.505 122.820 0.064 0.000 2.248 196 A HA -0.073 4.247 4.320 0.000 0.000 0.210 196 A C 0.846 178.424 177.584 -0.011 0.000 1.174 196 A CA 0.505 52.541 52.037 -0.001 0.000 0.750 196 A CB 0.018 19.014 19.000 -0.006 0.000 0.780 196 A HN 0.379 nan 8.150 nan 0.000 0.478 197 K N -2.873 117.531 120.400 0.007 0.000 3.291 197 K HA -0.176 4.144 4.320 0.000 0.000 0.290 197 K C 0.257 176.867 176.600 0.017 0.000 1.235 197 K CA 0.837 57.126 56.287 0.004 0.000 0.848 197 K CB -2.870 29.613 32.500 -0.028 0.000 1.295 197 K HN 1.023 nan 8.250 nan 0.000 0.497 198 A N 0.417 123.259 122.820 0.037 0.000 2.520 198 A HA 0.111 4.431 4.320 0.000 0.000 0.245 198 A C 1.428 179.084 177.584 0.119 0.000 1.072 198 A CA 0.600 52.674 52.037 0.062 0.000 0.761 198 A CB 0.023 19.061 19.000 0.063 0.000 1.004 198 A HN 0.420 nan 8.150 nan 0.000 0.499 199 H N 2.048 121.127 119.070 0.015 0.000 2.472 199 H HA -0.061 4.495 4.556 0.001 0.000 0.295 199 H C 1.293 176.631 175.328 0.016 0.000 1.051 199 H CA 1.103 57.159 56.048 0.014 0.000 1.138 199 H CB 0.218 29.987 29.762 0.012 0.000 1.404 199 H HN 0.742 nan 8.280 nan 0.000 0.603 200 G N -0.617 108.246 108.800 0.106 0.000 2.569 200 G HA2 0.464 4.424 3.960 0.000 0.000 0.300 200 G HA3 0.464 4.424 3.960 0.000 0.000 0.300 200 G C -1.747 173.171 174.900 0.031 0.000 1.269 200 G CA -0.252 44.852 45.100 0.008 0.000 0.959 200 G HN 0.388 nan 8.290 nan 0.000 0.478 201 V N 0.311 120.236 119.914 0.019 0.000 2.823 201 V HA 0.916 5.036 4.120 0.000 0.000 0.312 201 V C -1.239 174.864 176.094 0.015 0.000 1.072 201 V CA -1.053 61.259 62.300 0.020 0.000 0.937 201 V CB 2.116 33.950 31.823 0.018 0.000 1.013 201 V HN 0.762 nan 8.190 nan 0.000 0.430 202 R N 3.590 124.100 120.500 0.017 0.000 2.725 202 R HA 0.731 5.071 4.340 0.000 0.000 0.277 202 R C -1.873 174.455 176.300 0.045 0.000 0.987 202 R CA -0.611 55.511 56.100 0.036 0.000 0.901 202 R CB 2.135 32.461 30.300 0.043 0.000 1.207 202 R HN 0.531 nan 8.270 nan 0.000 0.463 203 V N 4.176 124.130 119.914 0.067 0.000 2.509 203 V HA 0.278 4.398 4.120 0.000 0.000 0.289 203 V C 0.978 177.125 176.094 0.087 0.000 1.026 203 V CA -0.490 61.855 62.300 0.074 0.000 0.872 203 V CB 1.537 33.407 31.823 0.079 0.000 1.017 203 V HN 0.822 nan 8.190 nan 0.000 0.436 204 I N 1.178 121.825 120.570 0.129 0.000 4.018 204 I HA 0.560 4.730 4.170 0.000 0.000 0.337 204 I C 1.209 177.430 176.117 0.174 0.000 1.327 204 I CA 0.584 62.000 61.300 0.192 0.000 1.100 204 I CB 0.656 38.802 38.000 0.244 0.000 1.025 204 I HN 0.778 nan 8.210 nan 0.000 0.396 205 G N 1.852 110.706 108.800 0.091 0.000 2.137 205 G HA2 -0.256 3.704 3.960 0.000 0.000 0.237 205 G HA3 -0.256 3.704 3.960 0.000 0.000 0.237 205 G C 0.172 175.130 174.900 0.097 0.000 1.002 205 G CA 0.280 45.421 45.100 0.068 0.000 0.702 205 G HN 0.756 nan 8.290 nan 0.000 0.515 206 S N -0.629 115.129 115.700 0.097 0.000 2.545 206 S HA 0.582 5.052 4.470 0.000 0.000 0.259 206 S C 1.241 175.863 174.600 0.036 0.000 1.092 206 S CA 0.823 59.058 58.200 0.057 0.000 1.054 206 S CB 0.622 63.830 63.200 0.014 0.000 1.146 206 S HN 1.536 nan 8.310 nan 0.000 0.447 207 S N 3.124 118.845 115.700 0.035 0.000 2.383 207 S HA -0.137 4.333 4.470 0.000 0.000 0.227 207 S C 2.123 176.591 174.600 -0.220 0.000 1.026 207 S CA 1.819 59.987 58.200 -0.054 0.000 0.981 207 S CB -1.290 61.916 63.200 0.011 0.000 0.818 207 S HN 1.058 nan 8.310 nan 0.000 0.472 208 T N 0.948 115.423 114.554 -0.132 0.000 2.708 208 T HA -0.004 4.346 4.350 0.000 0.000 0.266 208 T C 1.734 176.293 174.700 -0.236 0.000 1.037 208 T CA 1.117 63.121 62.100 -0.159 0.000 1.146 208 T CB -0.734 68.092 68.868 -0.070 0.000 0.865 208 T HN 0.208 nan 8.240 nan 0.000 0.435 209 L N 1.809 122.901 121.223 -0.218 0.000 2.093 209 L HA 0.273 4.613 4.340 0.000 0.000 0.208 209 L C 3.104 179.780 176.870 -0.324 0.000 1.085 209 L CA 1.363 56.014 54.840 -0.315 0.000 0.755 209 L CB -1.659 40.237 42.059 -0.271 0.000 0.904 209 L HN 0.475 nan 8.230 nan 0.000 0.435 210 A N -1.014 121.724 122.820 -0.136 0.000 1.877 210 A HA -0.185 4.135 4.320 0.000 0.000 0.216 210 A C 2.158 179.674 177.584 -0.112 0.000 1.186 210 A CA 1.429 53.481 52.037 0.024 0.000 0.620 210 A CB -0.760 18.331 19.000 0.152 0.000 0.822 210 A HN 0.295 nan 8.150 nan 0.000 0.443 211 L N -0.266 120.746 121.223 -0.352 0.000 2.079 211 L HA -0.196 4.144 4.340 0.000 0.000 0.210 211 L C 2.634 179.353 176.870 -0.252 0.000 1.081 211 L CA 1.383 56.010 54.840 -0.354 0.000 0.752 211 L CB -1.382 40.423 42.059 -0.425 0.000 0.896 211 L HN 0.539 nan 8.230 nan 0.000 0.433 212 C N -1.660 117.417 119.300 -0.372 0.000 2.432 212 C HA -0.127 4.333 4.460 0.000 0.000 0.280 212 C C 2.689 177.475 174.990 -0.340 0.000 1.353 212 C CA -0.003 58.698 59.018 -0.528 0.000 1.766 212 C CB -1.065 25.984 27.740 -1.152 0.000 1.924 212 C HN 0.534 nan 8.230 nan 0.000 0.509 213 H N 0.082 119.048 119.070 -0.174 0.000 2.389 213 H HA -0.050 4.506 4.556 -0.001 0.000 0.299 213 H C 2.229 177.547 175.328 -0.016 0.000 1.081 213 H CA 1.268 57.290 56.048 -0.044 0.000 1.345 213 H CB -0.612 29.151 29.762 0.003 0.000 1.393 213 H HN 0.448 nan 8.280 nan 0.000 0.520 214 L N 0.245 121.527 121.223 0.099 0.000 2.141 214 L HA -0.065 4.275 4.340 0.000 0.000 0.209 214 L C 2.411 179.303 176.870 0.037 0.000 1.094 214 L CA 1.075 55.956 54.840 0.068 0.000 0.763 214 L CB -0.323 41.770 42.059 0.056 0.000 0.908 214 L HN 0.170 nan 8.230 nan 0.000 0.437 215 A N -0.361 122.460 122.820 0.001 0.000 1.969 215 A HA -0.189 4.131 4.320 0.000 0.000 0.218 215 A C 2.401 180.011 177.584 0.042 0.000 1.169 215 A CA 1.715 53.755 52.037 0.006 0.000 0.635 215 A CB -0.606 18.382 19.000 -0.021 0.000 0.810 215 A HN 0.639 nan 8.150 nan 0.000 0.445 216 S N -2.770 112.978 115.700 0.080 0.000 2.503 216 S HA 0.397 4.867 4.470 0.000 0.000 0.217 216 S C 1.434 176.082 174.600 0.079 0.000 0.999 216 S CA 1.128 59.391 58.200 0.105 0.000 0.914 216 S CB 0.160 63.471 63.200 0.185 0.000 0.782 216 S HN 1.827 nan 8.310 nan 0.000 0.520 217 G N 0.654 109.498 108.800 0.074 0.000 2.218 217 G HA2 -0.170 3.790 3.960 0.000 0.000 0.216 217 G HA3 -0.170 3.790 3.960 0.000 0.000 0.216 217 G C 1.006 175.940 174.900 0.057 0.000 0.994 217 G CA -0.006 45.128 45.100 0.057 0.000 0.637 217 G HN 1.173 nan 8.290 nan 0.000 0.505 218 A N -0.247 122.617 122.820 0.075 0.000 2.125 218 A HA 0.639 4.959 4.320 0.000 0.000 0.219 218 A C 1.436 179.023 177.584 0.004 0.000 1.156 218 A CA 2.241 54.295 52.037 0.029 0.000 0.671 218 A CB -0.248 18.763 19.000 0.018 0.000 0.794 218 A HN 2.246 nan 8.150 nan 0.000 0.459 219 A N -1.502 121.348 122.820 0.049 0.000 2.556 219 A HA 0.583 4.903 4.320 0.000 0.000 0.294 219 A C -0.313 177.312 177.584 0.069 0.000 1.091 219 A CA -0.235 51.836 52.037 0.056 0.000 0.704 219 A CB 0.766 19.816 19.000 0.083 0.000 1.300 219 A HN 0.036 nan 8.150 nan 0.000 0.406 220 D N 0.025 120.468 120.400 0.072 0.000 2.324 220 D HA 0.399 5.039 4.640 0.000 0.000 0.212 220 D C 0.682 177.032 176.300 0.083 0.000 0.984 220 D CA 1.571 55.612 54.000 0.069 0.000 0.885 220 D CB 0.715 41.553 40.800 0.063 0.000 0.996 220 D HN 0.815 nan 8.370 nan 0.000 0.505 221 A N -0.383 122.500 122.820 0.106 0.000 2.609 221 A HA 0.596 4.916 4.320 0.000 0.000 0.291 221 A C -2.041 175.656 177.584 0.190 0.000 1.096 221 A CA -0.621 51.495 52.037 0.132 0.000 0.684 221 A CB 1.855 20.922 19.000 0.111 0.000 1.282 221 A HN 0.061 nan 8.150 nan 0.000 0.412 222 Y N 0.093 120.429 120.300 0.059 0.000 2.562 222 Y HA 0.683 5.233 4.550 -0.000 0.000 0.345 222 Y C -1.487 174.461 175.900 0.080 0.000 1.045 222 Y CA -0.713 57.399 58.100 0.020 0.000 1.028 222 Y CB 2.124 40.574 38.460 -0.016 0.000 1.297 222 Y HN 1.280 nan 8.280 nan 0.000 0.463 223 Y N 2.252 122.124 120.300 -0.713 0.000 2.565 223 Y HA 0.650 5.200 4.550 0.001 0.000 0.330 223 Y C -1.967 173.604 175.900 -0.547 0.000 1.150 223 Y CA -1.000 56.857 58.100 -0.405 0.000 1.055 223 Y CB 1.377 39.692 38.460 -0.242 0.000 1.337 223 Y HN 0.791 nan 8.280 nan 0.000 0.457 224 Q N 2.847 122.536 119.800 -0.185 0.000 2.503 224 Q HA 0.518 4.858 4.340 0.000 0.000 0.268 224 Q C -2.530 173.353 176.000 -0.196 0.000 0.982 224 Q CA -0.573 55.150 55.803 -0.133 0.000 0.907 224 Q CB 2.070 30.782 28.738 -0.043 0.000 1.467 224 Q HN 0.752 nan 8.270 nan 0.000 0.394 225 F N 0.739 120.744 119.950 0.092 0.000 2.495 225 F HA 0.624 5.151 4.527 0.000 0.000 0.327 225 F C 0.994 176.801 175.800 0.012 0.000 1.103 225 F CA 0.390 58.423 58.000 0.055 0.000 0.949 225 F CB 2.445 41.487 39.000 0.069 0.000 1.142 225 F HN 0.775 nan 8.300 nan 0.000 0.457 226 G N 2.921 111.792 108.800 0.118 0.000 2.171 226 G HA2 -0.207 3.753 3.960 0.000 0.000 0.238 226 G HA3 -0.207 3.753 3.960 0.000 0.000 0.238 226 G C -0.759 174.045 174.900 -0.159 0.000 1.039 226 G CA -0.028 45.063 45.100 -0.015 0.000 0.759 226 G HN 0.868 nan 8.290 nan 0.000 0.501 227 L N -1.336 119.782 121.223 -0.174 0.000 2.322 227 L HA 0.906 5.247 4.340 0.000 0.000 0.281 227 L C 0.293 176.943 176.870 -0.366 0.000 1.014 227 L CA -1.468 53.226 54.840 -0.242 0.000 0.815 227 L CB 0.831 42.847 42.059 -0.071 0.000 1.247 227 L HN 0.163 nan 8.230 nan 0.000 0.421 228 H N 1.692 120.550 119.070 -0.354 0.000 2.871 228 H HA 0.057 4.613 4.556 0.000 0.000 0.355 228 H C 1.348 176.258 175.328 -0.697 0.000 1.092 228 H CA 0.243 55.836 56.048 -0.758 0.000 1.420 228 H CB 0.763 29.631 29.762 -1.490 0.000 1.400 228 H HN 0.934 nan 8.280 nan 0.000 0.604 229 c N 0.849 119.136 118.600 -0.521 0.000 2.432 229 c HA -0.086 4.484 4.570 0.000 0.000 0.280 229 c C 2.088 176.099 174.090 -0.132 0.000 1.353 229 c CA 0.044 56.222 56.329 -0.251 0.000 1.766 229 c CB -1.567 40.866 42.510 -0.128 0.000 1.924 229 c HN 1.047 nan 8.230 nan 0.000 0.509 230 W N 1.714 123.070 121.300 0.094 0.000 2.465 230 W HA 0.147 4.807 4.660 -0.000 0.000 0.268 230 W C 1.477 178.031 176.519 0.059 0.000 1.242 230 W CA 0.908 58.296 57.345 0.070 0.000 1.248 230 W CB -1.067 28.433 29.460 0.067 0.000 1.118 230 W HN 0.177 nan 8.180 nan 0.000 0.587 231 D N 0.732 121.161 120.400 0.048 0.000 2.347 231 D HA -0.060 4.580 4.640 0.000 0.000 0.215 231 D C 1.800 178.102 176.300 0.004 0.000 0.976 231 D CA 0.789 54.837 54.000 0.080 0.000 0.884 231 D CB 0.127 40.949 40.800 0.038 0.000 0.915 231 D HN 0.214 nan 8.370 nan 0.000 0.526 232 L N 0.450 121.660 121.223 -0.022 0.000 2.316 232 L HA 0.239 4.579 4.340 0.000 0.000 0.207 232 L C 2.103 178.962 176.870 -0.020 0.000 1.070 232 L CA 0.608 55.420 54.840 -0.046 0.000 0.820 232 L CB -0.550 41.468 42.059 -0.069 0.000 0.992 232 L HN -0.142 nan 8.230 nan 0.000 0.466 233 A N 0.177 123.006 122.820 0.016 0.000 1.848 233 A HA -0.277 4.043 4.320 0.000 0.000 0.217 233 A C 2.435 180.033 177.584 0.023 0.000 1.220 233 A CA 2.681 54.727 52.037 0.015 0.000 0.645 233 A CB -1.458 17.566 19.000 0.040 0.000 0.842 233 A HN 0.477 nan 8.150 nan 0.000 0.451 234 A N -0.656 122.203 122.820 0.065 0.000 1.917 234 A HA 0.073 4.393 4.320 0.000 0.000 0.219 234 A C 2.543 180.165 177.584 0.062 0.000 1.182 234 A CA 2.747 54.842 52.037 0.097 0.000 0.633 234 A CB -1.207 17.882 19.000 0.149 0.000 0.819 234 A HN 1.361 nan 8.150 nan 0.000 0.448 235 A N -1.163 121.666 122.820 0.014 0.000 1.933 235 A HA -0.086 4.234 4.320 0.000 0.000 0.218 235 A C 2.285 179.849 177.584 -0.034 0.000 1.175 235 A CA 2.308 54.321 52.037 -0.039 0.000 0.628 235 A CB -1.232 17.701 19.000 -0.113 0.000 0.814 235 A HN 0.463 nan 8.150 nan 0.000 0.444 236 T N -0.241 114.297 114.554 -0.026 0.000 2.708 236 T HA -0.126 4.224 4.350 0.000 0.000 0.266 236 T C 1.897 176.594 174.700 -0.004 0.000 1.037 236 T CA 1.614 63.700 62.100 -0.024 0.000 1.146 236 T CB -0.510 68.341 68.868 -0.028 0.000 0.865 236 T HN 0.178 nan 8.240 nan 0.000 0.435 237 V N 1.626 121.549 119.914 0.015 0.000 2.287 237 V HA -0.174 3.946 4.120 0.000 0.000 0.248 237 V C 2.425 178.547 176.094 0.047 0.000 1.053 237 V CA 1.549 63.870 62.300 0.035 0.000 1.027 237 V CB -0.716 31.148 31.823 0.069 0.000 0.646 237 V HN 0.489 nan 8.190 nan 0.000 0.447 238 I N -0.408 120.199 120.570 0.061 0.000 2.163 238 I HA -0.275 3.895 4.170 0.000 0.000 0.243 238 I C 2.331 178.463 176.117 0.025 0.000 1.085 238 I CA 1.932 63.270 61.300 0.064 0.000 1.347 238 I CB -0.368 37.676 38.000 0.074 0.000 1.044 238 I HN 0.244 nan 8.210 nan 0.000 0.408 239 I N 0.264 120.834 120.570 -0.000 0.000 2.286 239 I HA -0.265 3.906 4.170 0.000 0.000 0.248 239 I C 2.767 178.883 176.117 -0.002 0.000 1.115 239 I CA 1.260 62.555 61.300 -0.009 0.000 1.392 239 I CB -0.351 37.637 38.000 -0.021 0.000 1.065 239 I HN 0.155 nan 8.210 nan 0.000 0.418 240 R N 0.632 121.132 120.500 0.001 0.000 2.070 240 R HA -0.137 4.203 4.340 0.000 0.000 0.233 240 R C 1.845 178.146 176.300 0.001 0.000 1.137 240 R CA 1.134 57.234 56.100 0.001 0.000 0.945 240 R CB -0.244 30.057 30.300 0.001 0.000 0.845 240 R HN 0.225 nan 8.270 nan 0.000 0.430 241 E N 0.046 120.250 120.200 0.007 0.000 2.533 241 E HA -0.087 4.263 4.350 0.000 0.000 0.203 241 E C 0.845 177.428 176.600 -0.027 0.000 1.101 241 E CA 0.564 56.963 56.400 -0.001 0.000 0.894 241 E CB 0.271 29.981 29.700 0.017 0.000 0.843 241 E HN 0.358 nan 8.360 nan 0.000 0.552 242 A N -0.837 121.971 122.820 -0.020 0.000 2.431 242 A HA 0.472 4.792 4.320 0.000 0.000 0.239 242 A C 1.550 179.122 177.584 -0.020 0.000 1.230 242 A CA 0.601 52.620 52.037 -0.031 0.000 0.928 242 A CB 0.436 19.427 19.000 -0.016 0.000 1.006 242 A HN 0.209 nan 8.150 nan 0.000 0.520 243 G N -1.537 107.256 108.800 -0.012 0.000 2.176 243 G HA2 -0.009 3.951 3.960 0.000 0.000 0.232 243 G HA3 -0.009 3.951 3.960 0.000 0.000 0.232 243 G C 0.737 175.637 174.900 0.001 0.000 0.986 243 G CA 0.225 45.321 45.100 -0.006 0.000 0.643 243 G HN 1.328 nan 8.290 nan 0.000 0.522 244 G N -0.398 108.404 108.800 0.002 0.000 2.537 244 G HA2 0.793 4.753 3.960 0.000 0.000 0.297 244 G HA3 0.793 4.753 3.960 0.000 0.000 0.297 244 G C -0.054 174.850 174.900 0.006 0.000 1.310 244 G CA -0.332 44.772 45.100 0.008 0.000 1.027 244 G HN 1.478 nan 8.290 nan 0.000 0.505 245 I N -1.987 118.589 120.570 0.010 0.000 2.582 245 I HA 0.712 4.882 4.170 0.000 0.000 0.292 245 I C -1.281 174.842 176.117 0.010 0.000 1.066 245 I CA -1.080 60.224 61.300 0.008 0.000 1.053 245 I CB 2.549 40.554 38.000 0.008 0.000 1.241 245 I HN 0.247 nan 8.210 nan 0.000 0.421 246 V N 7.410 127.325 119.914 0.002 0.000 2.409 246 V HA 0.603 4.723 4.120 0.000 0.000 0.291 246 V C 0.171 176.262 176.094 -0.005 0.000 1.020 246 V CA -0.414 61.886 62.300 0.001 0.000 0.848 246 V CB 1.041 32.857 31.823 -0.012 0.000 0.990 246 V HN 0.791 nan 8.190 nan 0.000 0.430 247 I N -0.331 120.237 120.570 -0.003 0.000 3.354 247 I HA 0.670 4.840 4.170 0.000 0.000 0.316 247 I C -0.785 175.318 176.117 -0.022 0.000 1.182 247 I CA -0.857 60.437 61.300 -0.011 0.000 0.942 247 I CB 2.214 40.210 38.000 -0.007 0.000 1.299 247 I HN 0.493 nan 8.210 nan 0.000 0.473 248 D N 1.575 121.959 120.400 -0.026 0.000 2.362 248 D HA 0.060 4.700 4.640 0.000 0.000 0.242 248 D C 1.170 177.441 176.300 -0.048 0.000 1.132 248 D CA 0.426 54.402 54.000 -0.041 0.000 0.907 248 D CB 1.987 42.774 40.800 -0.022 0.000 1.195 248 D HN 0.789 nan 8.370 nan 0.000 0.429 249 T N -0.534 113.964 114.554 -0.094 0.000 2.849 249 T HA -0.192 4.158 4.350 0.000 0.000 0.270 249 T C 1.583 176.287 174.700 0.008 0.000 1.066 249 T CA 1.423 63.467 62.100 -0.092 0.000 1.130 249 T CB -0.333 68.385 68.868 -0.250 0.000 0.864 249 T HN 0.331 nan 8.240 nan 0.000 0.481 250 S N 0.366 116.082 115.700 0.026 0.000 2.754 250 S HA 0.480 4.950 4.470 0.000 0.000 0.223 250 S C 1.887 176.495 174.600 0.012 0.000 0.951 250 S CA 0.169 58.389 58.200 0.034 0.000 0.954 250 S CB -0.731 62.494 63.200 0.042 0.000 0.780 250 S HN 1.112 nan 8.310 nan 0.000 0.509 251 G N 0.591 109.392 108.800 0.001 0.000 2.320 251 G HA2 -0.207 3.753 3.960 0.000 0.000 0.242 251 G HA3 -0.207 3.753 3.960 0.000 0.000 0.242 251 G C 0.625 175.524 174.900 -0.003 0.000 1.033 251 G CA -0.075 45.023 45.100 -0.002 0.000 0.620 251 G HN 1.131 nan 8.290 nan 0.000 0.517 252 G N 1.447 110.246 108.800 -0.001 0.000 2.716 252 G HA2 0.495 4.455 3.960 0.000 0.000 0.251 252 G HA3 0.495 4.455 3.960 0.000 0.000 0.251 252 G C -1.389 173.507 174.900 -0.007 0.000 1.224 252 G CA 0.139 45.237 45.100 -0.002 0.000 0.891 252 G HN 0.478 nan 8.290 nan 0.000 0.561 253 P HA 0.133 nan 4.420 nan 0.000 0.275 253 P C 0.050 177.341 177.300 -0.016 0.000 1.228 253 P CA -0.659 62.434 63.100 -0.011 0.000 0.786 253 P CB 1.112 32.805 31.700 -0.011 0.000 0.927 254 L N 2.312 123.523 121.223 -0.020 0.000 2.573 254 L HA 0.020 4.360 4.340 0.000 0.000 0.290 254 L C 0.195 177.049 176.870 -0.027 0.000 1.247 254 L CA 1.327 56.151 54.840 -0.026 0.000 0.876 254 L CB -0.688 41.354 42.059 -0.029 0.000 1.123 254 L HN 0.385 nan 8.230 nan 0.000 0.505 255 D N 4.052 124.434 120.400 -0.030 0.000 2.346 255 D HA 0.151 4.791 4.640 0.000 0.000 0.255 255 D C 0.826 177.106 176.300 -0.032 0.000 1.276 255 D CA -0.359 53.625 54.000 -0.026 0.000 0.941 255 D CB 0.377 41.168 40.800 -0.016 0.000 1.199 255 D HN 0.611 nan 8.370 nan 0.000 0.537 256 L N 2.193 123.395 121.223 -0.035 0.000 2.563 256 L HA -0.123 4.217 4.340 0.000 0.000 0.230 256 L C 1.862 178.710 176.870 -0.036 0.000 1.162 256 L CA 0.849 55.664 54.840 -0.040 0.000 0.812 256 L CB -0.293 41.745 42.059 -0.034 0.000 0.935 256 L HN 0.516 nan 8.230 nan 0.000 0.451 257 M N -1.580 118.005 119.600 -0.024 0.000 2.421 257 M HA 0.115 4.595 4.480 0.000 0.000 0.258 257 M C 1.844 178.135 176.300 -0.016 0.000 1.122 257 M CA 0.263 55.554 55.300 -0.015 0.000 1.078 257 M CB 0.269 32.869 32.600 0.000 0.000 1.380 257 M HN 0.199 nan 8.290 nan 0.000 0.499 258 A N -0.407 122.402 122.820 -0.018 0.000 2.276 258 A HA 0.057 4.377 4.320 0.000 0.000 0.212 258 A C 1.137 178.710 177.584 -0.019 0.000 1.230 258 A CA -0.056 51.978 52.037 -0.006 0.000 0.844 258 A CB -1.119 17.882 19.000 0.001 0.000 0.860 258 A HN 0.657 nan 8.150 nan 0.000 0.486 259 C N -0.040 119.228 119.300 -0.054 0.000 3.600 259 C HA -0.158 4.302 4.460 0.000 0.000 0.277 259 C C 0.975 175.916 174.990 -0.083 0.000 1.464 259 C CA 1.475 60.438 59.018 -0.092 0.000 2.016 259 C CB -2.754 24.922 27.740 -0.106 0.000 1.315 259 C HN 0.840 nan 8.230 nan 0.000 0.615 260 R N -1.871 118.569 120.500 -0.101 0.000 2.733 260 R HA 0.893 5.233 4.340 0.000 0.000 0.272 260 R C -1.412 174.786 176.300 -0.170 0.000 1.029 260 R CA -0.755 55.230 56.100 -0.193 0.000 0.888 260 R CB 1.776 31.897 30.300 -0.298 0.000 1.251 260 R HN 0.355 nan 8.270 nan 0.000 0.464 261 V N 0.097 119.889 119.914 -0.202 0.000 3.300 261 V HA 0.607 4.727 4.120 0.000 0.000 0.289 261 V C -1.897 174.169 176.094 -0.047 0.000 1.533 261 V CA -0.589 61.657 62.300 -0.089 0.000 1.059 261 V CB 2.628 34.443 31.823 -0.015 0.000 1.161 261 V HN 0.651 nan 8.190 nan 0.000 0.462 262 V N 2.533 122.454 119.914 0.012 0.000 2.733 262 V HA 0.968 5.088 4.120 0.000 0.000 0.306 262 V C -0.197 175.946 176.094 0.082 0.000 1.084 262 V CA 0.182 62.522 62.300 0.066 0.000 0.905 262 V CB 1.523 33.355 31.823 0.015 0.000 1.010 262 V HN 1.516 nan 8.190 nan 0.000 0.424 263 A N 3.343 126.246 122.820 0.138 0.000 2.449 263 A HA 1.076 5.397 4.320 0.000 0.000 0.302 263 A C -0.482 177.166 177.584 0.107 0.000 1.048 263 A CA 0.057 52.154 52.037 0.099 0.000 0.708 263 A CB 2.093 21.142 19.000 0.081 0.000 1.274 263 A HN 1.839 nan 8.150 nan 0.000 0.410 264 A N 0.034 122.895 122.820 0.068 0.000 2.568 264 A HA 0.754 5.074 4.320 0.000 0.000 0.291 264 A C 0.857 178.467 177.584 0.043 0.000 1.159 264 A CA 0.336 52.411 52.037 0.063 0.000 0.679 264 A CB 0.096 19.128 19.000 0.053 0.000 1.285 264 A HN 1.825 nan 8.150 nan 0.000 0.428 265 S N -0.857 114.867 115.700 0.041 0.000 2.425 265 S HA 0.187 4.657 4.470 0.000 0.000 0.225 265 S C 0.924 175.537 174.600 0.021 0.000 1.024 265 S CA 1.429 59.647 58.200 0.030 0.000 0.951 265 S CB -0.559 62.660 63.200 0.032 0.000 0.796 265 S HN 1.825 nan 8.310 nan 0.000 0.498 266 T N -1.392 113.175 114.554 0.021 0.000 2.907 266 T HA 0.557 4.907 4.350 0.000 0.000 0.290 266 T C 0.400 175.108 174.700 0.013 0.000 1.066 266 T CA -1.089 61.020 62.100 0.014 0.000 1.012 266 T CB 1.862 70.737 68.868 0.012 0.000 1.184 266 T HN 0.014 nan 8.240 nan 0.000 0.522 267 R N 0.109 120.614 120.500 0.009 0.000 2.115 267 R HA -0.023 4.317 4.340 0.000 0.000 0.226 267 R C 1.896 178.199 176.300 0.005 0.000 1.100 267 R CA 1.413 57.517 56.100 0.006 0.000 0.980 267 R CB -0.211 30.091 30.300 0.004 0.000 0.875 267 R HN 0.692 nan 8.270 nan 0.000 0.445 268 E N 0.672 120.875 120.200 0.005 0.000 2.047 268 E HA -0.191 4.159 4.350 0.000 0.000 0.191 268 E C 1.752 178.354 176.600 0.004 0.000 0.987 268 E CA 1.101 57.502 56.400 0.002 0.000 0.799 268 E CB -0.249 29.452 29.700 0.001 0.000 0.752 268 E HN 0.074 nan 8.360 nan 0.000 0.449 269 M N 1.067 120.673 119.600 0.010 0.000 2.080 269 M HA -0.113 4.368 4.480 0.000 0.000 0.260 269 M C 2.060 178.370 176.300 0.017 0.000 1.068 269 M CA 2.015 57.325 55.300 0.015 0.000 1.109 269 M CB -0.659 31.956 32.600 0.025 0.000 1.342 269 M HN 0.120 nan 8.290 nan 0.000 0.405 270 A N -0.187 122.644 122.820 0.018 0.000 1.902 270 A HA -0.195 4.125 4.320 0.000 0.000 0.217 270 A C 2.220 179.807 177.584 0.005 0.000 1.181 270 A CA 2.180 54.228 52.037 0.017 0.000 0.623 270 A CB -0.732 18.278 19.000 0.017 0.000 0.818 270 A HN 0.647 nan 8.150 nan 0.000 0.443 271 M N -0.616 118.985 119.600 0.001 0.000 2.067 271 M HA -0.124 4.356 4.480 0.000 0.000 0.260 271 M C 2.162 178.456 176.300 -0.010 0.000 1.069 271 M CA 1.493 56.790 55.300 -0.005 0.000 1.117 271 M CB -0.579 32.018 32.600 -0.004 0.000 1.334 271 M HN 0.364 nan 8.290 nan 0.000 0.407 272 L N 0.021 121.238 121.223 -0.009 0.000 2.079 272 L HA -0.249 4.091 4.340 0.000 0.000 0.210 272 L C 2.466 179.322 176.870 -0.024 0.000 1.081 272 L CA 0.842 55.673 54.840 -0.014 0.000 0.752 272 L CB -0.717 41.336 42.059 -0.010 0.000 0.896 272 L HN 0.345 nan 8.230 nan 0.000 0.433 273 I N 0.204 120.762 120.570 -0.021 0.000 2.163 273 I HA -0.236 3.934 4.170 0.000 0.000 0.240 273 I C 2.838 178.910 176.117 -0.074 0.000 1.081 273 I CA 1.750 63.024 61.300 -0.044 0.000 1.353 273 I CB -1.490 36.503 38.000 -0.013 0.000 1.054 273 I HN 0.174 nan 8.210 nan 0.000 0.407 274 A N 0.069 122.862 122.820 -0.046 0.000 1.930 274 A HA -0.240 4.080 4.320 0.000 0.000 0.217 274 A C 2.341 179.906 177.584 -0.032 0.000 1.175 274 A CA 1.507 53.521 52.037 -0.039 0.000 0.627 274 A CB -0.755 18.233 19.000 -0.019 0.000 0.815 274 A HN 0.552 nan 8.150 nan 0.000 0.443 275 Q N -0.150 119.633 119.800 -0.028 0.000 2.112 275 Q HA -0.176 4.164 4.340 0.000 0.000 0.206 275 Q C 1.814 177.794 176.000 -0.033 0.000 0.987 275 Q CA 1.498 57.287 55.803 -0.024 0.000 0.858 275 Q CB -0.382 28.343 28.738 -0.021 0.000 0.905 275 Q HN 0.589 nan 8.270 nan 0.000 0.420 276 A N 1.355 124.145 122.820 -0.048 0.000 2.265 276 A HA -0.020 4.300 4.320 0.000 0.000 0.203 276 A C 0.828 178.371 177.584 -0.069 0.000 1.285 276 A CA 0.232 52.232 52.037 -0.061 0.000 0.839 276 A CB -0.685 18.262 19.000 -0.088 0.000 0.758 276 A HN 0.547 nan 8.150 nan 0.000 0.502 277 L N 0.000 121.194 121.223 -0.048 0.000 2.949 277 L HA 0.000 4.340 4.340 0.000 0.000 0.249 277 L CA 0.000 54.818 54.840 -0.036 0.000 0.813 277 L CB 0.000 42.037 42.059 -0.036 0.000 0.961 277 L HN 0.000 nan 8.230 nan 0.000 0.502