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 2ddk_1_B DATA FIRST_RESID 15 DATA SEQUENCE PWEECFQAAV QLALRAGQII RKALTXXXXX XXXXXXXDLV TETDHLVEDL DATA SEQUENCE IISELRERFP SHRFIAEEXX XXXAKcVLTH 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 QALQTI 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 0.000 177.483 177.300 0.305 0.000 1.155 15 P CA 0.000 63.302 63.100 0.337 0.000 0.800 15 P CB 0.000 31.946 31.700 0.410 0.000 0.726 16 W N 0.191 121.425 121.300 -0.110 0.000 2.733 16 W HA 0.117 4.775 4.660 -0.003 0.000 0.441 16 W C 0.963 177.469 176.519 -0.021 0.000 1.036 16 W CA -0.179 57.140 57.345 -0.043 0.000 1.208 16 W CB 1.054 30.521 29.460 0.012 0.000 1.454 16 W HN -0.220 nan 8.180 nan 0.000 0.610 17 E N 0.697 121.137 120.200 0.400 0.000 2.464 17 E HA -0.376 3.973 4.350 -0.002 0.000 0.250 17 E C 1.748 178.474 176.600 0.211 0.000 1.063 17 E CA 3.157 59.747 56.400 0.316 0.000 1.155 17 E CB -0.371 29.580 29.700 0.417 0.000 1.041 17 E HN 0.363 nan 8.360 nan 0.000 0.495 18 E N -0.553 119.787 120.200 0.233 0.000 2.086 18 E HA -0.264 4.085 4.350 -0.002 0.000 0.200 18 E C 2.299 179.063 176.600 0.272 0.000 1.012 18 E CA 1.849 58.387 56.400 0.230 0.000 0.812 18 E CB -0.200 29.663 29.700 0.271 0.000 0.743 18 E HN 0.646 nan 8.360 nan 0.000 0.453 19 C N -0.621 118.823 119.300 0.239 0.000 2.495 19 C HA 0.111 4.570 4.460 -0.002 0.000 0.275 19 C C 2.437 177.556 174.990 0.216 0.000 1.392 19 C CA -0.369 58.760 59.018 0.186 0.000 1.766 19 C CB -1.404 26.229 27.740 -0.179 0.000 1.933 19 C HN 0.355 nan 8.230 nan 0.000 0.519 20 F N 2.378 122.195 119.950 -0.221 0.000 2.206 20 F HA 0.036 4.559 4.527 -0.005 0.000 0.298 20 F C 2.421 178.038 175.800 -0.305 0.000 1.090 20 F CA 1.521 59.096 58.000 -0.707 0.000 1.323 20 F CB -0.537 37.855 39.000 -1.014 0.000 1.028 20 F HN 0.095 nan 8.300 nan 0.000 0.492 21 Q N 0.448 119.994 119.800 -0.423 0.000 2.297 21 Q HA 0.035 4.374 4.340 -0.002 0.000 0.204 21 Q C 2.425 178.290 176.000 -0.225 0.000 0.962 21 Q CA 1.072 56.612 55.803 -0.438 0.000 0.879 21 Q CB -0.752 27.871 28.738 -0.192 0.000 0.947 21 Q HN 0.538 nan 8.270 nan 0.000 0.462 22 A N 0.906 123.702 122.820 -0.041 0.000 1.930 22 A HA -0.000 4.319 4.320 -0.002 0.000 0.217 22 A C 2.288 179.884 177.584 0.020 0.000 1.175 22 A CA 1.559 53.634 52.037 0.064 0.000 0.627 22 A CB -0.443 18.712 19.000 0.258 0.000 0.815 22 A HN 0.333 nan 8.150 nan 0.000 0.443 23 A N -0.465 122.408 122.820 0.087 0.000 1.898 23 A HA 0.055 4.374 4.320 -0.002 0.000 0.216 23 A C 2.215 179.802 177.584 0.005 0.000 1.181 23 A CA 1.631 53.779 52.037 0.184 0.000 0.620 23 A CB -0.918 18.447 19.000 0.610 0.000 0.819 23 A HN 0.341 nan 8.150 nan 0.000 0.442 24 V N 0.354 120.147 119.914 -0.202 0.000 2.255 24 V HA -0.300 3.819 4.120 -0.002 0.000 0.247 24 V C 2.793 178.779 176.094 -0.181 0.000 1.051 24 V CA 2.173 64.333 62.300 -0.233 0.000 1.018 24 V CB -0.856 30.706 31.823 -0.434 0.000 0.641 24 V HN 0.564 nan 8.190 nan 0.000 0.445 25 Q N -0.557 119.142 119.800 -0.169 0.000 2.050 25 Q HA -0.112 4.227 4.340 -0.002 0.000 0.202 25 Q C 2.314 178.238 176.000 -0.127 0.000 0.980 25 Q CA 1.332 57.052 55.803 -0.139 0.000 0.840 25 Q CB -0.657 28.019 28.738 -0.103 0.000 0.898 25 Q HN 0.432 nan 8.270 nan 0.000 0.424 26 L N 0.350 121.518 121.223 -0.092 0.000 2.042 26 L HA -0.143 4.196 4.340 -0.002 0.000 0.210 26 L C 2.356 179.172 176.870 -0.090 0.000 1.076 26 L CA 1.711 56.506 54.840 -0.075 0.000 0.749 26 L CB -1.483 40.542 42.059 -0.056 0.000 0.893 26 L HN 0.155 nan 8.230 nan 0.000 0.432 27 A N -0.115 122.652 122.820 -0.089 0.000 1.908 27 A HA -0.200 4.119 4.320 -0.002 0.000 0.218 27 A C 2.360 179.730 177.584 -0.357 0.000 1.181 27 A CA 1.454 53.423 52.037 -0.112 0.000 0.627 27 A CB -0.634 18.344 19.000 -0.038 0.000 0.818 27 A HN 0.382 nan 8.150 nan 0.000 0.445 28 L N -1.449 119.522 121.223 -0.421 0.000 2.056 28 L HA -0.163 4.176 4.340 -0.002 0.000 0.207 28 L C 2.851 179.547 176.870 -0.291 0.000 1.078 28 L CA 1.660 56.178 54.840 -0.537 0.000 0.749 28 L CB -0.449 41.406 42.059 -0.339 0.000 0.901 28 L HN 0.439 nan 8.230 nan 0.000 0.433 29 R N 0.074 120.472 120.500 -0.170 0.000 2.070 29 R HA -0.179 4.160 4.340 -0.002 0.000 0.233 29 R C 2.357 178.622 176.300 -0.059 0.000 1.137 29 R CA 1.576 57.621 56.100 -0.091 0.000 0.945 29 R CB -0.295 29.963 30.300 -0.069 0.000 0.845 29 R HN 0.341 nan 8.270 nan 0.000 0.430 30 A N 0.164 122.950 122.820 -0.057 0.000 1.908 30 A HA -0.098 4.221 4.320 -0.002 0.000 0.218 30 A C 2.324 179.933 177.584 0.042 0.000 1.181 30 A CA 1.771 53.803 52.037 -0.008 0.000 0.627 30 A CB -1.224 17.774 19.000 -0.004 0.000 0.818 30 A HN 0.597 nan 8.150 nan 0.000 0.445 31 G N -0.999 107.802 108.800 0.001 0.000 2.450 31 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.220 31 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.220 31 G C 1.613 176.641 174.900 0.213 0.000 1.130 31 G CA 1.167 46.379 45.100 0.186 0.000 0.760 31 G HN 0.648 nan 8.290 nan 0.000 0.557 32 Q N -0.461 119.385 119.800 0.076 0.000 2.212 32 Q HA 0.138 4.477 4.340 -0.002 0.000 0.199 32 Q C 2.448 178.494 176.000 0.078 0.000 0.950 32 Q CA 0.317 56.166 55.803 0.078 0.000 0.863 32 Q CB -0.096 28.657 28.738 0.024 0.000 0.944 32 Q HN 0.555 nan 8.270 nan 0.000 0.465 33 I N 1.073 121.683 120.570 0.067 0.000 2.353 33 I HA -0.223 3.946 4.170 -0.002 0.000 0.248 33 I C 2.238 178.423 176.117 0.113 0.000 1.119 33 I CA 0.947 62.288 61.300 0.068 0.000 1.417 33 I CB -0.134 37.889 38.000 0.039 0.000 1.078 33 I HN 0.369 nan 8.210 nan 0.000 0.421 34 I N -1.809 118.854 120.570 0.155 0.000 3.419 34 I HA -0.005 4.164 4.170 -0.002 0.000 0.286 34 I C 2.510 178.791 176.117 0.272 0.000 1.268 34 I CA 0.665 62.123 61.300 0.264 0.000 1.414 34 I CB -0.281 37.889 38.000 0.284 0.000 1.074 34 I HN 0.049 nan 8.210 nan 0.000 0.457 35 R N 2.669 123.281 120.500 0.186 0.000 2.062 35 R HA -0.137 4.202 4.340 -0.002 0.000 0.231 35 R C 1.981 178.330 176.300 0.082 0.000 1.136 35 R CA 2.133 58.313 56.100 0.134 0.000 0.948 35 R CB -0.015 30.363 30.300 0.131 0.000 0.845 35 R HN 0.456 nan 8.270 nan 0.000 0.430 36 K N -0.827 119.621 120.400 0.080 0.000 2.444 36 K HA 0.181 4.500 4.320 -0.002 0.000 0.193 36 K C 1.009 177.646 176.600 0.062 0.000 1.024 36 K CA 0.987 57.306 56.287 0.053 0.000 1.077 36 K CB 0.598 33.125 32.500 0.044 0.000 0.833 36 K HN 0.139 nan 8.250 nan 0.000 0.517 37 A N 0.333 123.217 122.820 0.107 0.000 2.115 37 A HA 0.212 4.531 4.320 -0.002 0.000 0.211 37 A C 0.881 178.528 177.584 0.105 0.000 1.169 37 A CA -0.108 52.020 52.037 0.151 0.000 0.787 37 A CB 0.062 19.210 19.000 0.248 0.000 0.858 37 A HN 0.253 nan 8.150 nan 0.000 0.474 38 L N 1.736 122.951 121.223 -0.013 0.000 2.873 38 L HA 0.359 4.698 4.340 -0.002 0.000 0.236 38 L C -0.277 176.488 176.870 -0.174 0.000 1.375 38 L CA 0.646 55.290 54.840 -0.327 0.000 1.239 38 L CB -1.199 40.644 42.059 -0.361 0.000 1.603 38 L HN 0.204 nan 8.230 nan 0.000 0.430 53 L N 2.190 123.439 121.223 0.044 0.000 2.839 53 L HA 0.272 4.611 4.340 -0.002 0.000 0.259 53 L C 0.986 177.885 176.870 0.049 0.000 1.369 53 L CA -0.374 54.490 54.840 0.041 0.000 0.845 53 L CB 1.305 43.388 42.059 0.039 0.000 1.181 53 L HN 0.065 nan 8.230 nan 0.000 0.529 54 V N 0.244 120.199 119.914 0.068 0.000 3.602 54 V HA -0.078 4.041 4.120 -0.002 0.000 0.289 54 V C 1.895 177.980 176.094 -0.016 0.000 1.265 54 V CA 1.365 63.718 62.300 0.089 0.000 1.202 54 V CB -0.493 31.478 31.823 0.248 0.000 1.012 54 V HN 0.849 nan 8.190 nan 0.000 0.431 55 T N -1.227 113.310 114.554 -0.028 0.000 3.139 55 T HA -0.169 4.180 4.350 -0.002 0.000 0.267 55 T C 1.366 176.063 174.700 -0.004 0.000 1.164 55 T CA 1.259 63.307 62.100 -0.086 0.000 1.075 55 T CB -0.410 68.432 68.868 -0.043 0.000 0.904 55 T HN 0.886 nan 8.240 nan 0.000 0.540 56 E N 0.645 120.889 120.200 0.074 0.000 2.358 56 E HA -0.061 4.288 4.350 -0.002 0.000 0.195 56 E C 1.657 178.294 176.600 0.060 0.000 1.010 56 E CA 0.863 57.357 56.400 0.156 0.000 0.856 56 E CB -0.652 29.096 29.700 0.080 0.000 0.795 56 E HN 0.436 nan 8.360 nan 0.000 0.504 57 T N 1.191 115.719 114.554 -0.042 0.000 2.904 57 T HA -0.147 4.202 4.350 -0.002 0.000 0.267 57 T C 1.440 176.053 174.700 -0.146 0.000 1.059 57 T CA 1.215 63.261 62.100 -0.090 0.000 1.137 57 T CB -0.233 68.525 68.868 -0.184 0.000 0.879 57 T HN 0.243 nan 8.240 nan 0.000 0.467 58 D N 0.885 121.148 120.400 -0.228 0.000 2.117 58 D HA -0.144 4.495 4.640 -0.002 0.000 0.197 58 D C 1.903 178.044 176.300 -0.264 0.000 0.987 58 D CA 1.143 54.966 54.000 -0.295 0.000 0.829 58 D CB -0.160 40.400 40.800 -0.400 0.000 0.961 58 D HN 0.447 nan 8.370 nan 0.000 0.460 59 H N 0.180 119.189 119.070 -0.101 0.000 2.389 59 H HA -0.010 4.545 4.556 -0.001 0.000 0.299 59 H C 2.433 177.716 175.328 -0.074 0.000 1.081 59 H CA 0.599 56.597 56.048 -0.084 0.000 1.345 59 H CB 0.007 29.728 29.762 -0.068 0.000 1.393 59 H HN 0.244 nan 8.280 nan 0.000 0.520 60 L N 0.719 121.971 121.223 0.049 0.000 2.056 60 L HA -0.116 4.223 4.340 -0.002 0.000 0.207 60 L C 2.745 179.603 176.870 -0.019 0.000 1.078 60 L CA 0.975 55.822 54.840 0.011 0.000 0.749 60 L CB -0.347 41.718 42.059 0.011 0.000 0.901 60 L HN 0.148 nan 8.230 nan 0.000 0.433 61 V N -3.253 116.637 119.914 -0.040 0.000 2.591 61 V HA -0.142 3.977 4.120 -0.002 0.000 0.249 61 V C 2.133 178.190 176.094 -0.061 0.000 1.053 61 V CA 1.324 63.597 62.300 -0.046 0.000 1.068 61 V CB -0.482 31.314 31.823 -0.046 0.000 0.689 61 V HN 0.442 nan 8.190 nan 0.000 0.462 62 E N 0.816 120.966 120.200 -0.082 0.000 1.999 62 E HA -0.240 4.109 4.350 -0.002 0.000 0.194 62 E C 1.980 178.529 176.600 -0.085 0.000 0.995 62 E CA 1.604 57.947 56.400 -0.094 0.000 0.825 62 E CB -0.250 29.374 29.700 -0.127 0.000 0.777 62 E HN 0.556 nan 8.360 nan 0.000 0.459 63 D N 1.137 121.498 120.400 -0.065 0.000 2.412 63 D HA -0.269 4.370 4.640 -0.002 0.000 0.191 63 D C 1.865 178.118 176.300 -0.078 0.000 1.019 63 D CA 1.368 55.329 54.000 -0.065 0.000 0.866 63 D CB -0.678 40.103 40.800 -0.032 0.000 0.966 63 D HN 0.219 nan 8.370 nan 0.000 0.459 64 L N 0.443 121.630 121.223 -0.060 0.000 2.129 64 L HA -0.159 4.180 4.340 -0.002 0.000 0.212 64 L C 1.959 178.785 176.870 -0.073 0.000 1.087 64 L CA 1.575 56.380 54.840 -0.059 0.000 0.757 64 L CB -0.528 41.505 42.059 -0.043 0.000 0.896 64 L HN 0.149 nan 8.230 nan 0.000 0.434 65 I N -0.664 119.856 120.570 -0.084 0.000 2.429 65 I HA -0.177 3.992 4.170 -0.002 0.000 0.247 65 I C 2.371 178.401 176.117 -0.144 0.000 1.099 65 I CA 0.914 62.155 61.300 -0.099 0.000 1.422 65 I CB -0.280 37.674 38.000 -0.076 0.000 1.112 65 I HN 0.164 nan 8.210 nan 0.000 0.430 66 I N 1.474 121.939 120.570 -0.174 0.000 2.493 66 I HA -0.211 3.958 4.170 -0.002 0.000 0.254 66 I C 2.633 178.550 176.117 -0.334 0.000 1.160 66 I CA 1.684 62.794 61.300 -0.317 0.000 1.445 66 I CB -0.527 37.264 38.000 -0.348 0.000 1.086 66 I HN 0.346 nan 8.210 nan 0.000 0.433 67 S N -0.393 115.187 115.700 -0.200 0.000 2.357 67 S HA -0.187 4.282 4.470 -0.002 0.000 0.221 67 S C 1.888 176.429 174.600 -0.098 0.000 1.031 67 S CA 0.963 59.075 58.200 -0.147 0.000 0.982 67 S CB -0.570 62.569 63.200 -0.102 0.000 0.853 67 S HN 0.531 nan 8.310 nan 0.000 0.458 68 E N 0.240 120.393 120.200 -0.078 0.000 2.274 68 E HA -0.005 4.344 4.350 -0.002 0.000 0.194 68 E C 1.566 178.178 176.600 0.020 0.000 0.996 68 E CA 0.480 56.856 56.400 -0.039 0.000 0.840 68 E CB -0.025 29.652 29.700 -0.037 0.000 0.772 68 E HN 0.437 nan 8.360 nan 0.000 0.491 69 L N 0.144 121.384 121.223 0.028 0.000 2.307 69 L HA 0.052 4.391 4.340 -0.002 0.000 0.211 69 L C 2.441 179.583 176.870 0.453 0.000 1.099 69 L CA 0.835 55.814 54.840 0.231 0.000 0.816 69 L CB -0.221 41.769 42.059 -0.115 0.000 0.952 69 L HN -0.035 nan 8.230 nan 0.000 0.455 70 R N -0.239 120.383 120.500 0.203 0.000 2.115 70 R HA -0.162 4.177 4.340 -0.002 0.000 0.226 70 R C 2.189 178.586 176.300 0.161 0.000 1.100 70 R CA 1.291 57.542 56.100 0.252 0.000 0.980 70 R CB 0.062 30.288 30.300 -0.123 0.000 0.875 70 R HN 0.451 nan 8.270 nan 0.000 0.445 71 E N 0.114 120.343 120.200 0.049 0.000 2.028 71 E HA -0.163 4.186 4.350 -0.002 0.000 0.190 71 E C 1.942 178.481 176.600 -0.102 0.000 0.984 71 E CA 0.777 57.164 56.400 -0.021 0.000 0.800 71 E CB 0.042 29.713 29.700 -0.048 0.000 0.758 71 E HN 0.183 nan 8.360 nan 0.000 0.448 72 R N -0.850 119.519 120.500 -0.219 0.000 2.189 72 R HA -0.023 4.316 4.340 -0.002 0.000 0.218 72 R C -0.156 175.514 176.300 -1.051 0.000 1.074 72 R CA 0.663 56.352 56.100 -0.684 0.000 0.991 72 R CB 0.161 29.875 30.300 -0.975 0.000 0.883 72 R HN 0.148 nan 8.270 nan 0.000 0.457 73 F N -0.259 119.715 119.950 0.040 0.000 2.959 73 F HA 0.292 4.818 4.527 -0.003 0.000 0.379 73 F C -1.747 174.091 175.800 0.064 0.000 1.215 73 F CA -2.169 55.790 58.000 -0.069 0.000 1.190 73 F CB 1.622 40.456 39.000 -0.277 0.000 1.574 73 F HN -0.183 nan 8.300 nan 0.000 0.575 74 P HA -0.150 nan 4.420 nan 0.000 0.217 74 P C 1.529 178.972 177.300 0.238 0.000 1.151 74 P CA 1.650 64.871 63.100 0.203 0.000 0.828 74 P CB 0.272 32.039 31.700 0.113 0.000 0.788 75 S N -1.365 114.463 115.700 0.213 0.000 2.402 75 S HA -0.136 4.333 4.470 -0.002 0.000 0.229 75 S C 1.128 175.911 174.600 0.304 0.000 1.021 75 S CA 0.209 58.550 58.200 0.235 0.000 0.974 75 S CB -1.809 61.530 63.200 0.231 0.000 0.800 75 S HN 0.320 nan 8.310 nan 0.000 0.484 76 H N 1.606 120.777 119.070 0.167 0.000 2.897 76 H HA 0.232 4.786 4.556 -0.002 0.000 0.347 76 H C 0.470 175.658 175.328 -0.234 0.000 1.068 76 H CA -0.612 55.431 56.048 -0.007 0.000 1.426 76 H CB 0.472 30.293 29.762 0.098 0.000 1.410 76 H HN 0.096 nan 8.280 nan 0.000 0.597 77 R N 1.802 122.166 120.500 -0.226 0.000 2.596 77 R HA 0.349 4.688 4.340 -0.002 0.000 0.267 77 R C -0.950 175.072 176.300 -0.464 0.000 1.026 77 R CA -0.571 55.414 56.100 -0.192 0.000 1.087 77 R CB 0.742 30.999 30.300 -0.071 0.000 1.132 77 R HN 0.437 nan 8.270 nan 0.000 0.531 78 F N 0.973 121.017 119.950 0.157 0.000 2.557 78 F HA 0.516 5.042 4.527 -0.002 0.000 0.316 78 F C 0.071 175.945 175.800 0.123 0.000 1.141 78 F CA -0.580 57.520 58.000 0.168 0.000 0.922 78 F CB 1.421 40.509 39.000 0.147 0.000 1.194 78 F HN 0.113 nan 8.300 nan 0.000 0.443 79 I N 3.025 123.771 120.570 0.293 0.000 2.465 79 I HA 0.887 5.056 4.170 -0.002 0.000 0.291 79 I C -0.446 175.854 176.117 0.306 0.000 1.014 79 I CA -0.695 60.761 61.300 0.259 0.000 1.093 79 I CB 1.860 39.981 38.000 0.202 0.000 1.267 79 I HN 0.773 nan 8.210 nan 0.000 0.431 80 A N 4.199 127.174 122.820 0.258 0.000 2.569 80 A HA 0.329 4.648 4.320 -0.002 0.000 0.292 80 A C -1.032 176.192 177.584 -0.600 0.000 1.032 80 A CA -0.828 51.202 52.037 -0.011 0.000 0.669 80 A CB 0.777 19.754 19.000 -0.038 0.000 1.290 80 A HN 0.696 nan 8.150 nan 0.000 0.422 81 E N 1.660 120.879 120.200 -1.636 0.000 2.395 81 E HA 0.035 4.384 4.350 -0.002 0.000 0.237 81 E C 0.068 176.332 176.600 -0.560 0.000 1.254 81 E CA 0.487 55.995 56.400 -1.486 0.000 0.965 81 E CB -0.227 28.790 29.700 -1.138 0.000 1.068 81 E HN 0.521 nan 8.360 nan 0.000 0.471 89 K N -1.184 119.223 120.400 0.012 0.000 2.831 89 K HA 0.314 4.633 4.320 -0.002 0.000 0.251 89 K C 0.725 177.348 176.600 0.040 0.000 1.221 89 K CA 0.785 57.097 56.287 0.042 0.000 0.976 89 K CB -0.301 32.180 32.500 -0.031 0.000 1.745 89 K HN 0.138 nan 8.250 nan 0.000 0.414 90 c N 4.301 122.884 118.600 -0.028 0.000 2.389 90 c HA 0.250 4.819 4.570 -0.002 0.000 0.416 90 c C 0.497 174.564 174.090 -0.038 0.000 1.304 90 c CA -1.125 55.181 56.329 -0.039 0.000 1.675 90 c CB -1.868 40.577 42.510 -0.107 0.000 1.989 90 c HN 0.260 nan 8.230 nan 0.000 0.591 91 V N 0.130 120.034 119.914 -0.016 0.000 2.387 91 V HA 0.329 4.448 4.120 -0.002 0.000 0.260 91 V C -0.221 175.853 176.094 -0.034 0.000 1.054 91 V CA -0.225 62.062 62.300 -0.022 0.000 0.967 91 V CB 0.126 31.947 31.823 -0.003 0.000 1.036 91 V HN 0.305 nan 8.190 nan 0.000 0.481 92 L N 6.894 128.077 121.223 -0.066 0.000 2.264 92 L HA 0.629 4.968 4.340 -0.002 0.000 0.289 92 L C 0.862 177.666 176.870 -0.110 0.000 1.044 92 L CA 0.692 55.468 54.840 -0.106 0.000 0.807 92 L CB 1.409 43.378 42.059 -0.149 0.000 1.192 92 L HN 1.035 nan 8.230 nan 0.000 0.425 93 T N 0.341 114.840 114.554 -0.091 0.000 2.914 93 T HA 0.261 4.610 4.350 -0.002 0.000 0.313 93 T C 0.998 175.639 174.700 -0.099 0.000 1.137 93 T CA -0.078 62.012 62.100 -0.016 0.000 0.946 93 T CB 0.275 69.154 68.868 0.018 0.000 1.558 93 T HN 0.615 nan 8.240 nan 0.000 0.565 94 H N -0.380 118.637 119.070 -0.089 0.000 2.622 94 H HA 0.270 4.825 4.556 -0.001 0.000 0.269 94 H C 0.750 176.007 175.328 -0.120 0.000 0.977 94 H CA -0.055 55.935 56.048 -0.096 0.000 1.179 94 H CB 0.256 29.982 29.762 -0.061 0.000 1.458 94 H HN 0.631 nan 8.280 nan 0.000 0.531 95 S N 2.527 118.218 115.700 -0.016 0.000 2.584 95 S HA 0.191 4.660 4.470 -0.002 0.000 0.273 95 S C -2.575 171.872 174.600 -0.255 0.000 1.311 95 S CA -1.678 56.474 58.200 -0.081 0.000 1.034 95 S CB 1.419 64.600 63.200 -0.033 0.000 0.939 95 S HN 0.039 nan 8.310 nan 0.000 0.513 96 P HA 0.049 nan 4.420 nan 0.000 0.257 96 P C -0.224 176.546 177.300 -0.884 0.000 1.189 96 P CA 0.501 63.119 63.100 -0.803 0.000 0.780 96 P CB -0.021 31.134 31.700 -0.908 0.000 0.772 97 T N 3.010 116.979 114.554 -0.976 0.000 2.907 97 T HA 0.586 4.935 4.350 -0.002 0.000 0.292 97 T C -1.660 172.550 174.700 -0.816 0.000 1.043 97 T CA -0.662 61.023 62.100 -0.691 0.000 1.003 97 T CB 0.811 69.437 68.868 -0.403 0.000 1.084 97 T HN 0.179 nan 8.240 nan 0.000 0.483 98 W N 3.298 124.349 121.300 -0.415 0.000 2.475 98 W HA 0.663 5.321 4.660 -0.004 0.000 0.317 98 W C -0.885 175.621 176.519 -0.021 0.000 1.046 98 W CA -0.848 56.398 57.345 -0.165 0.000 1.215 98 W CB 1.098 30.590 29.460 0.053 0.000 1.335 98 W HN 0.440 nan 8.180 nan 0.000 0.471 99 I N 6.011 126.699 120.570 0.197 0.000 2.354 99 I HA 0.342 4.511 4.170 -0.002 0.000 0.286 99 I C -0.143 176.145 176.117 0.285 0.000 1.007 99 I CA -0.769 60.664 61.300 0.222 0.000 1.167 99 I CB 0.296 38.371 38.000 0.125 0.000 1.320 99 I HN 0.224 nan 8.210 nan 0.000 0.458 100 I N 2.252 122.995 120.570 0.289 0.000 2.892 100 I HA 0.739 4.908 4.170 -0.002 0.000 0.306 100 I C -1.099 175.079 176.117 0.101 0.000 1.078 100 I CA -0.378 61.051 61.300 0.214 0.000 1.032 100 I CB 2.262 40.367 38.000 0.174 0.000 1.229 100 I HN 0.324 nan 8.210 nan 0.000 0.435 101 D N 5.882 126.325 120.400 0.073 0.000 2.469 101 D HA 0.398 5.037 4.640 -0.002 0.000 0.251 101 D C -2.059 174.212 176.300 -0.049 0.000 1.173 101 D CA -2.083 51.886 54.000 -0.052 0.000 0.882 101 D CB 2.390 43.258 40.800 0.114 0.000 1.129 101 D HN 0.405 nan 8.370 nan 0.000 0.549 102 P HA -0.109 nan 4.420 nan 0.000 0.214 102 P C 0.665 177.926 177.300 -0.065 0.000 1.169 102 P CA 1.243 64.284 63.100 -0.099 0.000 0.908 102 P CB 0.249 31.849 31.700 -0.167 0.000 0.791 103 I N -3.628 116.885 120.570 -0.094 0.000 2.560 103 I HA 0.463 4.632 4.170 -0.002 0.000 0.278 103 I C -1.142 174.953 176.117 -0.036 0.000 1.089 103 I CA -1.169 60.094 61.300 -0.060 0.000 1.086 103 I CB 1.470 39.387 38.000 -0.138 0.000 1.202 103 I HN -0.280 nan 8.210 nan 0.000 0.471 104 D N 5.203 125.610 120.400 0.011 0.000 2.350 104 D HA 0.457 5.096 4.640 -0.002 0.000 0.249 104 D C 1.101 177.420 176.300 0.032 0.000 1.119 104 D CA 1.468 55.483 54.000 0.025 0.000 0.886 104 D CB 1.503 42.322 40.800 0.032 0.000 1.195 104 D HN 1.008 nan 8.370 nan 0.000 0.437 105 G N 2.654 111.476 108.800 0.037 0.000 2.255 105 G HA2 -0.255 3.704 3.960 -0.002 0.000 0.239 105 G HA3 -0.255 3.704 3.960 -0.002 0.000 0.239 105 G C 0.949 175.921 174.900 0.120 0.000 1.083 105 G CA 0.755 45.895 45.100 0.068 0.000 0.826 105 G HN 0.736 nan 8.290 nan 0.000 0.493 106 T N -3.699 110.900 114.554 0.076 0.000 2.904 106 T HA -0.130 4.219 4.350 -0.002 0.000 0.267 106 T C 2.534 177.330 174.700 0.161 0.000 1.059 106 T CA 2.215 64.366 62.100 0.086 0.000 1.137 106 T CB -0.348 68.516 68.868 -0.006 0.000 0.879 106 T HN 1.107 nan 8.240 nan 0.000 0.467 107 C N 1.913 121.282 119.300 0.114 0.000 2.435 107 C HA -0.005 4.454 4.460 -0.002 0.000 0.279 107 C C 2.628 177.733 174.990 0.192 0.000 1.321 107 C CA 0.878 59.976 59.018 0.133 0.000 1.752 107 C CB -1.746 26.013 27.740 0.032 0.000 1.959 107 C HN 0.544 nan 8.230 nan 0.000 0.500 108 N N 0.388 119.187 118.700 0.164 0.000 2.051 108 N HA -0.107 4.632 4.740 -0.002 0.000 0.192 108 N C 1.531 177.224 175.510 0.306 0.000 1.049 108 N CA 1.657 54.846 53.050 0.231 0.000 0.845 108 N CB -1.106 37.551 38.487 0.283 0.000 1.031 108 N HN 0.586 nan 8.380 nan 0.000 0.425 109 F N 2.292 122.328 119.950 0.142 0.000 2.082 109 F HA -0.316 4.209 4.527 -0.003 0.000 0.298 109 F C 2.215 178.083 175.800 0.114 0.000 1.091 109 F CA 1.334 59.403 58.000 0.115 0.000 1.230 109 F CB -0.605 38.441 39.000 0.076 0.000 0.983 109 F HN -0.187 nan 8.300 nan 0.000 0.485 110 V N 0.024 120.185 119.914 0.411 0.000 2.215 110 V HA -0.411 3.708 4.120 -0.002 0.000 0.249 110 V C 2.167 178.317 176.094 0.093 0.000 1.054 110 V CA 2.646 65.092 62.300 0.244 0.000 1.012 110 V CB -1.055 30.887 31.823 0.197 0.000 0.639 110 V HN 0.411 nan 8.190 nan 0.000 0.448 111 H N 0.005 119.127 119.070 0.088 0.000 2.567 111 H HA 0.064 4.618 4.556 -0.002 0.000 0.276 111 H C 1.429 176.798 175.328 0.068 0.000 1.016 111 H CA 0.735 56.828 56.048 0.076 0.000 1.186 111 H CB -0.219 29.600 29.762 0.094 0.000 1.351 111 H HN 0.414 nan 8.280 nan 0.000 0.605 112 R N -2.864 117.708 120.500 0.120 0.000 3.892 112 R HA -0.204 4.135 4.340 -0.002 0.000 0.441 112 R C -0.496 175.861 176.300 0.096 0.000 1.052 112 R CA 0.674 56.785 56.100 0.018 0.000 1.190 112 R CB -2.674 27.619 30.300 -0.011 0.000 1.808 112 R HN 0.265 nan 8.270 nan 0.000 0.538 113 F N 5.019 124.999 119.950 0.049 0.000 2.490 113 F HA 0.190 4.717 4.527 -0.001 0.000 0.357 113 F C -1.316 174.513 175.800 0.048 0.000 1.166 113 F CA -2.446 55.581 58.000 0.044 0.000 1.116 113 F CB 0.544 39.566 39.000 0.037 0.000 1.171 113 F HN -0.119 nan 8.300 nan 0.000 0.576 114 P HA -0.093 nan 4.420 nan 0.000 0.180 114 P C -1.070 176.293 177.300 0.105 0.000 1.169 114 P CA 0.558 63.624 63.100 -0.056 0.000 1.228 114 P CB -0.511 31.102 31.700 -0.145 0.000 1.668 115 T N 0.219 114.904 114.554 0.219 0.000 3.867 115 T HA 0.355 4.704 4.350 -0.002 0.000 0.308 115 T C -0.527 174.230 174.700 0.095 0.000 0.716 115 T CA -0.630 61.566 62.100 0.160 0.000 1.031 115 T CB 0.527 69.528 68.868 0.222 0.000 1.062 115 T HN 0.248 nan 8.240 nan 0.000 0.482 116 V N -0.332 119.599 119.914 0.028 0.000 2.969 116 V HA 1.068 5.187 4.120 -0.002 0.000 0.304 116 V C -0.996 175.110 176.094 0.019 0.000 1.192 116 V CA -0.669 61.677 62.300 0.077 0.000 0.962 116 V CB 1.509 33.478 31.823 0.242 0.000 1.045 116 V HN 1.169 nan 8.190 nan 0.000 0.428 117 A N 3.515 126.345 122.820 0.017 0.000 2.483 117 A HA 1.020 5.339 4.320 -0.002 0.000 0.286 117 A C -1.133 176.515 177.584 0.108 0.000 1.207 117 A CA -0.725 51.342 52.037 0.050 0.000 0.764 117 A CB 2.163 21.144 19.000 -0.032 0.000 1.341 117 A HN 1.756 nan 8.150 nan 0.000 0.428 118 V N 0.552 120.565 119.914 0.165 0.000 2.531 118 V HA 0.621 4.740 4.120 -0.002 0.000 0.301 118 V C -0.160 176.033 176.094 0.164 0.000 1.034 118 V CA -0.391 62.001 62.300 0.152 0.000 0.865 118 V CB 1.600 33.529 31.823 0.176 0.000 0.995 118 V HN 0.832 nan 8.190 nan 0.000 0.424 119 S N 5.360 121.143 115.700 0.139 0.000 2.454 119 S HA 0.768 5.237 4.470 -0.002 0.000 0.306 119 S C -0.753 173.966 174.600 0.198 0.000 1.100 119 S CA -0.450 57.848 58.200 0.164 0.000 1.087 119 S CB 0.686 63.970 63.200 0.140 0.000 1.019 119 S HN 0.578 nan 8.310 nan 0.000 0.480 120 I N 4.032 124.753 120.570 0.252 0.000 2.493 120 I HA 0.398 4.567 4.170 -0.002 0.000 0.279 120 I C 0.410 176.732 176.117 0.343 0.000 1.045 120 I CA -0.535 60.969 61.300 0.340 0.000 1.106 120 I CB 1.605 39.840 38.000 0.393 0.000 1.216 120 I HN 0.703 nan 8.210 nan 0.000 0.459 121 G N 5.040 113.978 108.800 0.231 0.000 2.420 121 G HA2 0.638 4.597 3.960 -0.002 0.000 0.331 121 G HA3 0.638 4.597 3.960 -0.002 0.000 0.331 121 G C -1.712 173.068 174.900 -0.199 0.000 1.168 121 G CA -0.383 44.726 45.100 0.015 0.000 0.936 121 G HN 0.361 nan 8.290 nan 0.000 0.479 122 F N 1.832 121.265 119.950 -0.860 0.000 2.518 122 F HA 0.738 5.265 4.527 -0.000 0.000 0.323 122 F C 0.057 175.352 175.800 -0.841 0.000 1.129 122 F CA -0.766 56.501 58.000 -1.222 0.000 0.920 122 F CB 1.863 39.520 39.000 -2.239 0.000 1.160 122 F HN 0.721 nan 8.300 nan 0.000 0.440 123 A N 4.327 126.363 122.820 -1.307 0.000 2.346 123 A HA 0.944 5.263 4.320 -0.002 0.000 0.313 123 A C -1.509 175.425 177.584 -1.084 0.000 1.140 123 A CA -0.736 50.772 52.037 -0.883 0.000 0.826 123 A CB 1.863 20.517 19.000 -0.576 0.000 1.332 123 A HN 1.330 nan 8.150 nan 0.000 0.457 124 V N 0.493 120.074 119.914 -0.554 0.000 2.963 124 V HA 0.521 4.640 4.120 -0.002 0.000 0.272 124 V C -0.113 175.865 176.094 -0.193 0.000 1.559 124 V CA -0.148 61.930 62.300 -0.370 0.000 0.959 124 V CB 1.435 33.154 31.823 -0.173 0.000 1.202 124 V HN 1.110 nan 8.190 nan 0.000 0.447 125 R N 3.713 124.137 120.500 -0.127 0.000 3.951 125 R HA -0.209 4.130 4.340 -0.002 0.000 0.352 125 R C 0.697 176.864 176.300 -0.222 0.000 1.178 125 R CA 1.209 57.279 56.100 -0.049 0.000 0.949 125 R CB -1.627 28.674 30.300 0.002 0.000 1.452 125 R HN 1.143 nan 8.270 nan 0.000 0.540 126 Q N -0.826 118.777 119.800 -0.328 0.000 2.506 126 Q HA -0.201 4.138 4.340 -0.002 0.000 0.268 126 Q C -1.150 174.679 176.000 -0.285 0.000 1.002 126 Q CA 1.794 57.349 55.803 -0.414 0.000 1.052 126 Q CB -0.440 27.827 28.738 -0.784 0.000 1.383 126 Q HN 0.625 nan 8.270 nan 0.000 0.537 127 E N -0.098 119.961 120.200 -0.234 0.000 2.367 127 E HA 0.464 4.813 4.350 -0.002 0.000 0.273 127 E C -0.838 175.641 176.600 -0.201 0.000 0.903 127 E CA -0.959 55.334 56.400 -0.177 0.000 0.764 127 E CB 1.369 30.999 29.700 -0.117 0.000 1.252 127 E HN 0.183 nan 8.360 nan 0.000 0.446 128 L N 2.370 123.490 121.223 -0.172 0.000 2.360 128 L HA 0.109 4.448 4.340 -0.002 0.000 0.276 128 L C 1.153 177.933 176.870 -0.149 0.000 1.121 128 L CA 0.176 54.903 54.840 -0.189 0.000 0.845 128 L CB 0.422 42.394 42.059 -0.146 0.000 1.143 128 L HN 0.656 nan 8.230 nan 0.000 0.452 129 E N 3.425 123.524 120.200 -0.168 0.000 2.132 129 E HA 0.113 4.462 4.350 -0.002 0.000 0.193 129 E C -0.322 176.242 176.600 -0.060 0.000 0.951 129 E CA 0.689 57.039 56.400 -0.083 0.000 0.843 129 E CB 0.430 30.171 29.700 0.069 0.000 0.807 129 E HN 0.433 nan 8.360 nan 0.000 0.467 130 F N -2.828 117.051 119.950 -0.118 0.000 2.711 130 F HA 0.804 5.332 4.527 0.002 0.000 0.313 130 F C -0.275 175.511 175.800 -0.025 0.000 1.141 130 F CA -0.913 56.989 58.000 -0.164 0.000 0.941 130 F CB 1.175 39.965 39.000 -0.350 0.000 1.349 130 F HN -0.100 nan 8.300 nan 0.000 0.464 131 G N 0.369 109.429 108.800 0.433 0.000 2.719 131 G HA2 0.583 4.542 3.960 -0.002 0.000 0.298 131 G HA3 0.583 4.542 3.960 -0.002 0.000 0.298 131 G C -2.487 172.684 174.900 0.451 0.000 1.411 131 G CA -0.991 44.323 45.100 0.356 0.000 0.991 131 G HN 0.802 nan 8.290 nan 0.000 0.509 132 V N 3.049 123.225 119.914 0.438 0.000 2.443 132 V HA 0.342 4.461 4.120 -0.002 0.000 0.272 132 V C -0.582 175.701 176.094 0.315 0.000 1.002 132 V CA -0.417 62.120 62.300 0.395 0.000 0.840 132 V CB 0.733 32.803 31.823 0.412 0.000 1.042 132 V HN 0.630 nan 8.190 nan 0.000 0.446 133 I N 3.947 124.696 120.570 0.298 0.000 2.488 133 I HA 0.467 4.636 4.170 -0.002 0.000 0.299 133 I C -0.638 175.713 176.117 0.389 0.000 0.984 133 I CA -0.470 60.987 61.300 0.261 0.000 1.250 133 I CB 1.412 39.485 38.000 0.123 0.000 1.389 133 I HN 0.574 nan 8.210 nan 0.000 0.488 134 Y N 4.473 124.885 120.300 0.186 0.000 2.331 134 Y HA 0.356 4.902 4.550 -0.006 0.000 0.326 134 Y C -0.567 175.465 175.900 0.220 0.000 1.020 134 Y CA -0.817 57.404 58.100 0.203 0.000 1.136 134 Y CB 0.961 39.506 38.460 0.142 0.000 1.157 134 Y HN 0.626 nan 8.280 nan 0.000 0.444 135 H N 6.016 124.907 119.070 -0.298 0.000 2.864 135 H HA 0.158 4.713 4.556 -0.001 0.000 0.281 135 H C 0.453 175.465 175.328 -0.526 0.000 1.093 135 H CA -0.351 55.546 56.048 -0.252 0.000 1.453 135 H CB 0.720 30.424 29.762 -0.097 0.000 1.462 135 H HN 1.045 nan 8.280 nan 0.000 0.480 136 C N 3.121 122.471 119.300 0.083 0.000 2.413 136 C HA -0.162 4.297 4.460 -0.002 0.000 0.277 136 C C 2.542 177.542 174.990 0.016 0.000 1.228 136 C CA 1.296 60.363 59.018 0.081 0.000 1.731 136 C CB -0.768 27.115 27.740 0.239 0.000 2.042 136 C HN 0.877 nan 8.230 nan 0.000 0.468 137 T N 1.131 115.717 114.554 0.053 0.000 2.590 137 T HA -0.157 4.192 4.350 -0.002 0.000 0.257 137 T C 1.491 176.028 174.700 -0.271 0.000 1.080 137 T CA 1.433 63.475 62.100 -0.097 0.000 1.180 137 T CB -0.513 68.317 68.868 -0.063 0.000 0.865 137 T HN 0.640 nan 8.240 nan 0.000 0.403 138 E N 1.362 121.200 120.200 -0.603 0.000 2.463 138 E HA -0.065 4.284 4.350 -0.002 0.000 0.201 138 E C -0.062 176.330 176.600 -0.346 0.000 1.045 138 E CA 0.232 56.335 56.400 -0.495 0.000 0.872 138 E CB -0.269 29.039 29.700 -0.654 0.000 0.797 138 E HN 0.540 nan 8.360 nan 0.000 0.538 139 E N 0.377 120.363 120.200 -0.358 0.000 2.271 139 E HA -0.228 4.121 4.350 -0.002 0.000 0.223 139 E C -0.605 175.832 176.600 -0.272 0.000 1.223 139 E CA 0.277 56.497 56.400 -0.301 0.000 0.704 139 E CB -1.076 28.566 29.700 -0.096 0.000 1.194 139 E HN 0.275 nan 8.360 nan 0.000 0.375 140 R N 0.645 120.937 120.500 -0.347 0.000 2.494 140 R HA 0.461 4.800 4.340 -0.002 0.000 0.305 140 R C -0.434 175.762 176.300 -0.174 0.000 0.959 140 R CA -0.980 54.962 56.100 -0.263 0.000 0.864 140 R CB 1.188 31.280 30.300 -0.348 0.000 1.159 140 R HN -0.001 nan 8.270 nan 0.000 0.446 141 L N 4.682 125.892 121.223 -0.022 0.000 2.353 141 L HA 0.314 4.653 4.340 -0.002 0.000 0.269 141 L C -1.295 175.641 176.870 0.110 0.000 1.085 141 L CA -0.358 54.616 54.840 0.222 0.000 0.938 141 L CB -0.031 42.187 42.059 0.264 0.000 1.312 141 L HN 0.476 nan 8.230 nan 0.000 0.429 142 Y N 2.482 122.886 120.300 0.174 0.000 2.377 142 Y HA 0.511 5.066 4.550 0.008 0.000 0.330 142 Y C 0.991 177.005 175.900 0.190 0.000 1.108 142 Y CA 0.001 58.188 58.100 0.144 0.000 1.308 142 Y CB 0.965 39.473 38.460 0.080 0.000 1.216 142 Y HN 0.603 nan 8.280 nan 0.000 0.518 143 T N 0.134 114.896 114.554 0.348 0.000 2.923 143 T HA 0.839 5.188 4.350 -0.002 0.000 0.311 143 T C -0.433 174.421 174.700 0.258 0.000 1.183 143 T CA -0.879 61.423 62.100 0.338 0.000 1.020 143 T CB 1.754 70.870 68.868 0.413 0.000 1.165 143 T HN 0.879 nan 8.240 nan 0.000 0.482 144 G N 1.006 109.912 108.800 0.176 0.000 2.696 144 G HA2 0.737 4.696 3.960 -0.002 0.000 0.295 144 G HA3 0.737 4.696 3.960 -0.002 0.000 0.295 144 G C -1.663 173.208 174.900 -0.048 0.000 1.398 144 G CA -1.139 44.000 45.100 0.066 0.000 0.920 144 G HN 0.807 nan 8.290 nan 0.000 0.492 145 R N 0.105 120.525 120.500 -0.134 0.000 2.604 145 R HA 0.388 4.727 4.340 -0.002 0.000 0.281 145 R C -0.238 175.950 176.300 -0.188 0.000 1.020 145 R CA -1.060 54.881 56.100 -0.265 0.000 0.899 145 R CB 2.737 32.693 30.300 -0.573 0.000 1.205 145 R HN 0.601 nan 8.270 nan 0.000 0.450 146 R N 1.033 121.421 120.500 -0.187 0.000 2.486 146 R HA -0.022 4.317 4.340 -0.002 0.000 0.303 146 R C 0.836 177.087 176.300 -0.081 0.000 0.958 146 R CA 2.125 58.156 56.100 -0.115 0.000 1.077 146 R CB -0.088 30.155 30.300 -0.096 0.000 0.921 146 R HN 0.917 nan 8.270 nan 0.000 0.406 147 G N 4.150 112.936 108.800 -0.025 0.000 2.347 147 G HA2 -0.370 3.589 3.960 -0.002 0.000 0.247 147 G HA3 -0.370 3.589 3.960 -0.002 0.000 0.247 147 G C 0.661 175.578 174.900 0.028 0.000 1.037 147 G CA 0.433 45.546 45.100 0.021 0.000 0.622 147 G HN 0.654 nan 8.290 nan 0.000 0.521 148 R N 1.366 121.865 120.500 -0.002 0.000 2.978 148 R HA 0.466 4.805 4.340 -0.002 0.000 0.298 148 R C 1.341 177.709 176.300 0.114 0.000 1.296 148 R CA 0.430 56.557 56.100 0.045 0.000 1.181 148 R CB -0.164 30.134 30.300 -0.003 0.000 1.348 148 R HN 1.354 nan 8.270 nan 0.000 0.585 149 G N 0.764 109.589 108.800 0.042 0.000 2.915 149 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.337 149 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.337 149 G C -0.624 174.194 174.900 -0.136 0.000 1.477 149 G CA -0.377 44.692 45.100 -0.052 0.000 0.916 149 G HN 0.462 nan 8.290 nan 0.000 0.550 150 A N -0.268 122.294 122.820 -0.430 0.000 2.340 150 A HA 0.961 5.280 4.320 -0.002 0.000 0.331 150 A C -0.711 176.400 177.584 -0.787 0.000 1.140 150 A CA -0.414 51.415 52.037 -0.347 0.000 0.801 150 A CB 1.084 19.983 19.000 -0.168 0.000 1.234 150 A HN 1.347 nan 8.150 nan 0.000 0.469 151 F N -0.181 119.810 119.950 0.069 0.000 2.613 151 F HA 0.600 5.126 4.527 -0.002 0.000 0.310 151 F C -0.200 175.629 175.800 0.049 0.000 1.085 151 F CA -0.631 57.403 58.000 0.056 0.000 0.945 151 F CB 2.149 41.176 39.000 0.045 0.000 1.298 151 F HN 0.666 nan 8.300 nan 0.000 0.455 152 C N 3.116 122.506 119.300 0.150 0.000 2.397 152 C HA 0.497 4.956 4.460 -0.002 0.000 0.325 152 C C -0.427 174.544 174.990 -0.031 0.000 1.201 152 C CA -0.976 57.986 59.018 -0.093 0.000 1.377 152 C CB -0.538 26.994 27.740 -0.346 0.000 2.038 152 C HN 0.864 nan 8.230 nan 0.000 0.457 153 N N 4.047 122.726 118.700 -0.035 0.000 2.701 153 N HA -0.174 4.565 4.740 -0.002 0.000 0.257 153 N C 1.014 176.538 175.510 0.025 0.000 0.969 153 N CA 2.283 55.329 53.050 -0.008 0.000 0.786 153 N CB -1.047 37.412 38.487 -0.047 0.000 0.917 153 N HN 1.683 nan 8.380 nan 0.000 0.541 154 G N -1.543 107.297 108.800 0.067 0.000 2.956 154 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.210 154 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.210 154 G C -0.064 174.950 174.900 0.190 0.000 1.316 154 G CA 0.168 45.307 45.100 0.066 0.000 0.819 154 G HN 0.484 nan 8.290 nan 0.000 0.544 155 Q N 1.589 121.480 119.800 0.151 0.000 2.315 155 Q HA 0.500 4.839 4.340 -0.002 0.000 0.289 155 Q C 0.751 176.899 176.000 0.248 0.000 1.044 155 Q CA 0.337 56.240 55.803 0.166 0.000 0.920 155 Q CB 0.509 29.293 28.738 0.076 0.000 1.214 155 Q HN 0.584 nan 8.270 nan 0.000 0.392 156 R N 2.844 123.468 120.500 0.206 0.000 2.389 156 R HA 0.238 4.577 4.340 -0.002 0.000 0.295 156 R C -0.719 175.466 176.300 -0.192 0.000 1.075 156 R CA -0.273 55.720 56.100 -0.178 0.000 1.005 156 R CB 0.318 30.522 30.300 -0.159 0.000 0.987 156 R HN 0.598 nan 8.270 nan 0.000 0.452 157 L N 4.134 125.182 121.223 -0.292 0.000 2.418 157 L HA 0.477 4.816 4.340 -0.002 0.000 0.265 157 L C 0.289 177.080 176.870 -0.132 0.000 1.143 157 L CA -0.344 54.418 54.840 -0.130 0.000 0.809 157 L CB 1.023 43.047 42.059 -0.059 0.000 1.124 157 L HN 0.633 nan 8.230 nan 0.000 0.456 158 R N 1.455 121.919 120.500 -0.060 0.000 2.572 158 R HA 0.383 4.722 4.340 -0.002 0.000 0.273 158 R C -0.971 175.319 176.300 -0.017 0.000 1.168 158 R CA -0.622 55.449 56.100 -0.048 0.000 1.021 158 R CB 1.513 31.787 30.300 -0.044 0.000 1.249 158 R HN 0.460 nan 8.270 nan 0.000 0.423 159 V N 1.992 121.898 119.914 -0.015 0.000 3.332 159 V HA 0.087 4.206 4.120 -0.002 0.000 0.305 159 V C 1.482 177.578 176.094 0.004 0.000 1.114 159 V CA 0.732 63.031 62.300 -0.001 0.000 1.194 159 V CB 1.378 33.200 31.823 -0.002 0.000 1.027 159 V HN 1.015 nan 8.190 nan 0.000 0.492 160 S N 0.931 116.637 115.700 0.010 0.000 2.368 160 S HA 0.071 4.540 4.470 -0.002 0.000 0.225 160 S C 1.776 176.382 174.600 0.010 0.000 1.030 160 S CA 1.508 59.714 58.200 0.011 0.000 0.999 160 S CB -1.022 62.186 63.200 0.014 0.000 0.844 160 S HN 2.881 nan 8.310 nan 0.000 0.459 161 G N 0.464 109.270 108.800 0.010 0.000 2.136 161 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.242 161 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.242 161 G C -0.184 174.724 174.900 0.013 0.000 0.989 161 G CA 0.319 45.424 45.100 0.009 0.000 0.682 161 G HN 0.819 nan 8.290 nan 0.000 0.522 162 E N 0.574 120.783 120.200 0.017 0.000 2.366 162 E HA 0.618 4.967 4.350 -0.002 0.000 0.266 162 E C 1.504 178.116 176.600 0.020 0.000 1.051 162 E CA 0.631 57.043 56.400 0.021 0.000 0.884 162 E CB 0.744 30.460 29.700 0.027 0.000 1.006 162 E HN 0.572 nan 8.360 nan 0.000 0.417 163 T N -0.574 113.991 114.554 0.019 0.000 3.046 163 T HA 0.162 4.511 4.350 -0.002 0.000 0.270 163 T C -0.038 174.673 174.700 0.017 0.000 0.920 163 T CA -0.399 61.711 62.100 0.016 0.000 0.874 163 T CB 0.046 68.921 68.868 0.012 0.000 1.214 163 T HN 0.312 nan 8.240 nan 0.000 0.536 164 D N 1.747 122.159 120.400 0.021 0.000 2.380 164 D HA 0.274 4.913 4.640 -0.002 0.000 0.230 164 D C 1.201 177.518 176.300 0.028 0.000 1.154 164 D CA -0.363 53.650 54.000 0.020 0.000 0.859 164 D CB 1.071 41.882 40.800 0.018 0.000 1.045 164 D HN 0.165 nan 8.370 nan 0.000 0.495 165 L N 3.134 124.372 121.223 0.025 0.000 2.137 165 L HA -0.255 4.084 4.340 -0.002 0.000 0.213 165 L C 2.077 178.969 176.870 0.037 0.000 1.085 165 L CA 1.393 56.252 54.840 0.032 0.000 0.760 165 L CB -0.105 41.970 42.059 0.027 0.000 0.893 165 L HN 0.388 nan 8.230 nan 0.000 0.434 166 S N -1.762 113.952 115.700 0.024 0.000 2.660 166 S HA -0.052 4.417 4.470 -0.002 0.000 0.223 166 S C 1.234 175.848 174.600 0.024 0.000 0.963 166 S CA 0.281 58.487 58.200 0.011 0.000 0.932 166 S CB -0.082 63.110 63.200 -0.013 0.000 0.775 166 S HN 0.489 nan 8.310 nan 0.000 0.531 167 K N 0.241 120.680 120.400 0.065 0.000 2.517 167 K HA 0.417 4.736 4.320 -0.002 0.000 0.210 167 K C 0.084 176.770 176.600 0.143 0.000 1.166 167 K CA 0.078 56.440 56.287 0.125 0.000 1.030 167 K CB 1.189 33.738 32.500 0.082 0.000 0.974 167 K HN 0.346 nan 8.250 nan 0.000 0.585 168 A N 1.435 124.315 122.820 0.101 0.000 2.327 168 A HA 0.448 4.767 4.320 -0.002 0.000 0.283 168 A C -0.794 176.822 177.584 0.053 0.000 1.127 168 A CA -0.409 51.668 52.037 0.067 0.000 0.810 168 A CB 0.403 19.436 19.000 0.055 0.000 1.066 168 A HN 0.197 nan 8.150 nan 0.000 0.492 169 L N 3.739 124.967 121.223 0.008 0.000 2.276 169 L HA 0.521 4.860 4.340 -0.002 0.000 0.286 169 L C -0.667 176.207 176.870 0.007 0.000 1.024 169 L CA -0.034 54.791 54.840 -0.024 0.000 0.826 169 L CB 1.243 43.253 42.059 -0.080 0.000 1.211 169 L HN 0.394 nan 8.230 nan 0.000 0.422 170 V N 6.471 126.394 119.914 0.016 0.000 2.394 170 V HA 0.440 4.559 4.120 -0.002 0.000 0.282 170 V C 0.245 176.322 176.094 -0.028 0.000 1.031 170 V CA -0.595 61.716 62.300 0.018 0.000 0.881 170 V CB 1.384 33.240 31.823 0.055 0.000 0.982 170 V HN 0.584 nan 8.190 nan 0.000 0.451 171 L N 3.886 125.108 121.223 -0.001 0.000 2.344 171 L HA 0.865 5.204 4.340 -0.002 0.000 0.272 171 L C 0.183 176.912 176.870 -0.234 0.000 1.035 171 L CA -0.011 54.852 54.840 0.037 0.000 0.807 171 L CB 2.045 44.255 42.059 0.252 0.000 1.237 171 L HN 0.757 nan 8.230 nan 0.000 0.442 172 T N 0.084 114.497 114.554 -0.235 0.000 2.830 172 T HA 0.440 4.789 4.350 -0.002 0.000 0.322 172 T C -1.478 173.168 174.700 -0.091 0.000 1.501 172 T CA -0.497 61.259 62.100 -0.574 0.000 1.036 172 T CB 1.792 70.010 68.868 -1.084 0.000 1.379 172 T HN 0.555 nan 8.240 nan 0.000 0.493 173 E N 0.625 120.805 120.200 -0.032 0.000 2.355 173 E HA 0.784 5.133 4.350 -0.002 0.000 0.261 173 E C -1.043 175.649 176.600 0.154 0.000 0.943 173 E CA -0.663 55.797 56.400 0.100 0.000 0.806 173 E CB 1.163 30.939 29.700 0.127 0.000 1.286 173 E HN 0.576 nan 8.360 nan 0.000 0.424 174 I N -0.036 120.540 120.570 0.010 0.000 2.433 174 I HA 0.477 4.646 4.170 -0.002 0.000 0.292 174 I C 0.685 176.741 176.117 -0.102 0.000 1.001 174 I CA -1.074 60.117 61.300 -0.181 0.000 1.119 174 I CB 1.586 39.235 38.000 -0.584 0.000 1.289 174 I HN 0.410 nan 8.210 nan 0.000 0.438 175 G N 5.728 114.498 108.800 -0.051 0.000 2.224 175 G HA2 0.178 4.137 3.960 -0.002 0.000 0.239 175 G HA3 0.178 4.137 3.960 -0.002 0.000 0.239 175 G C -1.152 173.718 174.900 -0.051 0.000 1.240 175 G CA -0.553 44.537 45.100 -0.017 0.000 0.896 175 G HN 0.649 nan 8.290 nan 0.000 0.496 176 P HA -0.053 nan 4.420 nan 0.000 0.225 176 P C 0.413 177.703 177.300 -0.017 0.000 1.148 176 P CA 0.930 64.012 63.100 -0.029 0.000 0.779 176 P CB 0.087 31.779 31.700 -0.013 0.000 0.780 177 K N 1.035 121.434 120.400 -0.003 0.000 2.276 177 K HA 0.299 4.618 4.320 -0.002 0.000 0.285 177 K C -0.180 176.410 176.600 -0.017 0.000 1.062 177 K CA -0.732 55.558 56.287 0.006 0.000 0.918 177 K CB 0.753 33.272 32.500 0.032 0.000 1.055 177 K HN -0.162 nan 8.250 nan 0.000 0.477 178 R N 3.255 123.743 120.500 -0.019 0.000 2.287 178 R HA 0.216 4.555 4.340 -0.002 0.000 0.316 178 R C -1.313 174.977 176.300 -0.016 0.000 1.050 178 R CA -0.774 55.307 56.100 -0.031 0.000 0.983 178 R CB 0.022 30.299 30.300 -0.039 0.000 1.140 178 R HN 0.958 nan 8.270 nan 0.000 0.528 179 D N 0.802 121.194 120.400 -0.013 0.000 2.896 179 D HA 0.413 5.052 4.640 -0.002 0.000 0.241 179 D C -2.124 174.172 176.300 -0.006 0.000 1.188 179 D CA -1.771 52.226 54.000 -0.006 0.000 0.879 179 D CB 2.268 43.068 40.800 -0.000 0.000 1.553 179 D HN -0.061 nan 8.370 nan 0.000 0.515 180 P HA -0.378 nan 4.420 nan 0.000 0.228 180 P C 0.921 178.220 177.300 -0.001 0.000 0.798 180 P CA 3.359 66.458 63.100 -0.002 0.000 1.070 180 P CB -0.039 31.660 31.700 -0.002 0.000 0.714 181 A N -2.834 119.984 122.820 -0.004 0.000 2.267 181 A HA 0.101 4.420 4.320 -0.002 0.000 0.213 181 A C 1.669 179.248 177.584 -0.008 0.000 1.192 181 A CA 1.133 53.167 52.037 -0.005 0.000 0.851 181 A CB -1.165 17.828 19.000 -0.012 0.000 0.881 181 A HN 0.410 nan 8.150 nan 0.000 0.494 182 T N -1.986 112.563 114.554 -0.008 0.000 3.228 182 T HA -0.024 4.325 4.350 -0.002 0.000 0.261 182 T C 1.417 176.126 174.700 0.016 0.000 1.171 182 T CA 1.191 63.285 62.100 -0.010 0.000 1.056 182 T CB -0.436 68.430 68.868 -0.004 0.000 0.938 182 T HN 0.201 nan 8.240 nan 0.000 0.539 183 L N 0.740 121.979 121.223 0.025 0.000 2.071 183 L HA 0.303 4.642 4.340 -0.002 0.000 0.201 183 L C 2.230 179.164 176.870 0.106 0.000 1.076 183 L CA 1.513 56.396 54.840 0.071 0.000 0.755 183 L CB -0.525 41.563 42.059 0.049 0.000 0.915 183 L HN -0.089 nan 8.230 nan 0.000 0.445 184 K N 0.078 120.507 120.400 0.048 0.000 2.444 184 K HA -0.171 4.148 4.320 -0.002 0.000 0.200 184 K C 1.891 178.498 176.600 0.010 0.000 1.045 184 K CA 1.100 57.404 56.287 0.028 0.000 0.934 184 K CB -0.752 31.747 32.500 -0.003 0.000 0.756 184 K HN 0.306 nan 8.250 nan 0.000 0.477 185 L N -0.638 120.591 121.223 0.010 0.000 2.418 185 L HA 0.062 4.401 4.340 -0.002 0.000 0.218 185 L C 1.676 178.591 176.870 0.075 0.000 1.125 185 L CA 1.076 55.888 54.840 -0.047 0.000 0.835 185 L CB -0.286 41.675 42.059 -0.163 0.000 0.953 185 L HN 0.035 nan 8.230 nan 0.000 0.454 186 F N -1.249 118.705 119.950 0.006 0.000 2.274 186 F HA 0.080 4.606 4.527 -0.002 0.000 0.288 186 F C 1.916 177.749 175.800 0.055 0.000 1.069 186 F CA 0.881 58.919 58.000 0.064 0.000 1.343 186 F CB 0.043 39.075 39.000 0.053 0.000 1.089 186 F HN -0.115 nan 8.300 nan 0.000 0.517 187 L N 0.365 121.648 121.223 0.101 0.000 2.156 187 L HA -0.107 4.232 4.340 -0.002 0.000 0.208 187 L C 2.588 179.422 176.870 -0.060 0.000 1.095 187 L CA 1.854 56.694 54.840 -0.001 0.000 0.770 187 L CB -1.598 40.517 42.059 0.094 0.000 0.914 187 L HN 0.404 nan 8.230 nan 0.000 0.439 188 S N -1.261 114.412 115.700 -0.044 0.000 2.356 188 S HA -0.115 4.354 4.470 -0.002 0.000 0.219 188 S C 1.652 176.196 174.600 -0.092 0.000 1.036 188 S CA 0.790 58.955 58.200 -0.058 0.000 0.965 188 S CB -0.573 62.597 63.200 -0.050 0.000 0.864 188 S HN 0.405 nan 8.310 nan 0.000 0.471 189 N N 1.284 119.917 118.700 -0.112 0.000 2.036 189 N HA -0.190 4.549 4.740 -0.002 0.000 0.195 189 N C 1.906 177.303 175.510 -0.188 0.000 1.037 189 N CA 1.832 54.778 53.050 -0.173 0.000 0.855 189 N CB -0.324 38.063 38.487 -0.167 0.000 1.033 189 N HN 0.455 nan 8.380 nan 0.000 0.423 190 M N 1.309 120.797 119.600 -0.186 0.000 2.202 190 M HA -0.163 4.316 4.480 -0.002 0.000 0.262 190 M C 1.929 178.176 176.300 -0.089 0.000 1.063 190 M CA 1.500 56.711 55.300 -0.150 0.000 1.097 190 M CB 0.018 32.409 32.600 -0.348 0.000 1.382 190 M HN 0.035 nan 8.290 nan 0.000 0.413 191 E N 0.535 120.685 120.200 -0.084 0.000 2.007 191 E HA -0.202 4.147 4.350 -0.002 0.000 0.194 191 E C 2.116 178.709 176.600 -0.011 0.000 0.999 191 E CA 1.610 57.989 56.400 -0.035 0.000 0.811 191 E CB -0.214 29.467 29.700 -0.032 0.000 0.762 191 E HN 0.448 nan 8.360 nan 0.000 0.450 192 R N 0.519 120.996 120.500 -0.038 0.000 2.097 192 R HA -0.147 4.192 4.340 -0.002 0.000 0.236 192 R C 2.544 178.840 176.300 -0.007 0.000 1.135 192 R CA 1.303 57.386 56.100 -0.029 0.000 0.934 192 R CB -1.072 29.190 30.300 -0.064 0.000 0.846 192 R HN 0.189 nan 8.270 nan 0.000 0.431 193 L N 0.314 121.511 121.223 -0.045 0.000 2.081 193 L HA -0.169 4.170 4.340 -0.002 0.000 0.212 193 L C 2.000 178.887 176.870 0.027 0.000 1.080 193 L CA 1.592 56.421 54.840 -0.017 0.000 0.754 193 L CB -0.275 41.771 42.059 -0.021 0.000 0.893 193 L HN 0.257 nan 8.230 nan 0.000 0.433 194 L N -1.524 119.714 121.223 0.025 0.000 2.201 194 L HA -0.219 4.120 4.340 -0.002 0.000 0.212 194 L C 2.461 179.349 176.870 0.030 0.000 1.105 194 L CA 1.085 55.940 54.840 0.025 0.000 0.775 194 L CB -0.483 41.582 42.059 0.010 0.000 0.913 194 L HN 0.492 nan 8.230 nan 0.000 0.440 195 H N -0.505 118.555 119.070 -0.017 0.000 2.525 195 H HA 0.075 4.630 4.556 -0.002 0.000 0.275 195 H C 1.940 177.260 175.328 -0.013 0.000 0.984 195 H CA 0.835 56.874 56.048 -0.015 0.000 1.264 195 H CB 0.426 30.177 29.762 -0.019 0.000 1.432 195 H HN 0.331 nan 8.280 nan 0.000 0.549 196 A N 1.109 124.016 122.820 0.145 0.000 2.285 196 A HA -0.130 4.189 4.320 -0.002 0.000 0.214 196 A C 1.153 178.763 177.584 0.043 0.000 1.188 196 A CA 1.327 53.422 52.037 0.098 0.000 0.707 196 A CB -0.424 18.607 19.000 0.051 0.000 0.771 196 A HN 0.566 nan 8.150 nan 0.000 0.488 197 K N -3.387 117.007 120.400 -0.010 0.000 3.368 197 K HA -0.128 4.191 4.320 -0.002 0.000 0.287 197 K C 0.204 176.797 176.600 -0.011 0.000 1.316 197 K CA 0.193 56.449 56.287 -0.051 0.000 0.841 197 K CB -2.430 30.040 32.500 -0.050 0.000 1.492 197 K HN 0.936 nan 8.250 nan 0.000 0.511 198 A N 0.483 123.314 122.820 0.018 0.000 2.587 198 A HA -0.101 4.218 4.320 -0.002 0.000 0.235 198 A C 1.009 178.646 177.584 0.088 0.000 1.044 198 A CA 1.102 53.171 52.037 0.054 0.000 0.754 198 A CB -0.027 19.005 19.000 0.054 0.000 0.968 198 A HN 0.520 nan 8.150 nan 0.000 0.509 199 H N 1.530 120.596 119.070 -0.008 0.000 2.456 199 H HA 0.175 4.730 4.556 -0.001 0.000 0.296 199 H C 1.009 176.330 175.328 -0.011 0.000 1.079 199 H CA 0.824 56.865 56.048 -0.011 0.000 1.322 199 H CB 0.236 29.994 29.762 -0.007 0.000 1.388 199 H HN 0.936 nan 8.280 nan 0.000 0.538 200 G N -1.093 107.782 108.800 0.126 0.000 2.356 200 G HA2 0.391 4.350 3.960 -0.002 0.000 0.294 200 G HA3 0.391 4.350 3.960 -0.002 0.000 0.294 200 G C -2.056 172.856 174.900 0.020 0.000 1.423 200 G CA -0.379 44.752 45.100 0.051 0.000 0.806 200 G HN 0.103 nan 8.290 nan 0.000 0.527 201 V N 0.947 120.866 119.914 0.008 0.000 2.686 201 V HA 0.747 4.866 4.120 -0.002 0.000 0.306 201 V C -0.732 175.359 176.094 -0.005 0.000 1.065 201 V CA -0.995 61.303 62.300 -0.003 0.000 0.894 201 V CB 2.005 33.827 31.823 -0.002 0.000 1.004 201 V HN 0.789 nan 8.190 nan 0.000 0.424 202 R N 2.667 123.160 120.500 -0.011 0.000 2.873 202 R HA 0.874 5.213 4.340 -0.002 0.000 0.264 202 R C -1.465 174.848 176.300 0.022 0.000 1.026 202 R CA -0.809 55.297 56.100 0.011 0.000 1.002 202 R CB 2.225 32.533 30.300 0.013 0.000 1.174 202 R HN 0.420 nan 8.270 nan 0.000 0.488 203 V N 2.889 122.831 119.914 0.047 0.000 2.663 203 V HA 0.200 4.319 4.120 -0.002 0.000 0.286 203 V C 0.675 176.795 176.094 0.043 0.000 1.085 203 V CA -0.527 61.807 62.300 0.055 0.000 0.916 203 V CB 1.529 33.398 31.823 0.076 0.000 1.039 203 V HN 0.864 nan 8.190 nan 0.000 0.453 204 I N 1.027 121.637 120.570 0.066 0.000 4.082 204 I HA 0.575 4.744 4.170 -0.002 0.000 0.337 204 I C 1.160 177.298 176.117 0.035 0.000 1.352 204 I CA 0.618 61.974 61.300 0.094 0.000 1.097 204 I CB 0.781 38.888 38.000 0.178 0.000 1.048 204 I HN 0.841 nan 8.210 nan 0.000 0.393 205 G N 1.897 110.684 108.800 -0.021 0.000 2.147 205 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.244 205 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.244 205 G C 0.154 175.054 174.900 0.001 0.000 1.005 205 G CA 0.354 45.425 45.100 -0.048 0.000 0.713 205 G HN 0.738 nan 8.290 nan 0.000 0.515 206 S N -0.720 114.985 115.700 0.008 0.000 2.461 206 S HA 0.571 5.040 4.470 -0.002 0.000 0.245 206 S C 1.234 175.788 174.600 -0.078 0.000 1.039 206 S CA 0.796 58.980 58.200 -0.026 0.000 1.077 206 S CB 0.577 63.749 63.200 -0.046 0.000 1.171 206 S HN 1.658 nan 8.310 nan 0.000 0.433 207 S N 3.332 118.988 115.700 -0.073 0.000 2.370 207 S HA -0.165 4.304 4.470 -0.002 0.000 0.226 207 S C 2.092 176.495 174.600 -0.327 0.000 1.033 207 S CA 2.297 60.382 58.200 -0.193 0.000 1.011 207 S CB -1.313 61.848 63.200 -0.066 0.000 0.852 207 S HN 1.079 nan 8.310 nan 0.000 0.457 208 T N 0.790 115.221 114.554 -0.204 0.000 2.708 208 T HA -0.017 4.332 4.350 -0.002 0.000 0.266 208 T C 1.792 176.296 174.700 -0.327 0.000 1.037 208 T CA 1.240 63.209 62.100 -0.219 0.000 1.146 208 T CB -0.766 68.036 68.868 -0.110 0.000 0.865 208 T HN 0.238 nan 8.240 nan 0.000 0.435 209 L N 1.984 123.011 121.223 -0.325 0.000 2.046 209 L HA 0.212 4.551 4.340 -0.002 0.000 0.208 209 L C 3.163 179.739 176.870 -0.490 0.000 1.077 209 L CA 1.494 56.060 54.840 -0.457 0.000 0.747 209 L CB -1.750 40.064 42.059 -0.407 0.000 0.896 209 L HN 0.463 nan 8.230 nan 0.000 0.432 210 A N -0.828 121.801 122.820 -0.320 0.000 1.883 210 A HA -0.204 4.115 4.320 -0.002 0.000 0.217 210 A C 2.171 179.541 177.584 -0.357 0.000 1.186 210 A CA 1.552 53.455 52.037 -0.222 0.000 0.624 210 A CB -0.760 18.083 19.000 -0.262 0.000 0.822 210 A HN 0.307 nan 8.150 nan 0.000 0.444 211 L N -0.212 120.686 121.223 -0.542 0.000 2.042 211 L HA -0.218 4.121 4.340 -0.002 0.000 0.210 211 L C 2.750 179.428 176.870 -0.321 0.000 1.076 211 L CA 1.647 56.225 54.840 -0.437 0.000 0.749 211 L CB -1.737 40.083 42.059 -0.398 0.000 0.893 211 L HN 0.551 nan 8.230 nan 0.000 0.432 212 C N -1.335 117.690 119.300 -0.459 0.000 2.422 212 C HA -0.163 4.296 4.460 -0.002 0.000 0.279 212 C C 2.683 177.458 174.990 -0.358 0.000 1.305 212 C CA 0.086 58.735 59.018 -0.615 0.000 1.757 212 C CB -1.150 25.750 27.740 -1.401 0.000 1.962 212 C HN 0.528 nan 8.230 nan 0.000 0.499 213 H N -0.066 118.869 119.070 -0.225 0.000 2.456 213 H HA -0.073 4.481 4.556 -0.003 0.000 0.296 213 H C 2.058 177.353 175.328 -0.056 0.000 1.079 213 H CA 1.281 57.280 56.048 -0.081 0.000 1.322 213 H CB -0.443 29.286 29.762 -0.055 0.000 1.388 213 H HN 0.360 nan 8.280 nan 0.000 0.538 214 L N 0.733 121.974 121.223 0.031 0.000 2.005 214 L HA -0.049 4.290 4.340 -0.002 0.000 0.207 214 L C 2.550 179.424 176.870 0.006 0.000 1.072 214 L CA 1.860 56.709 54.840 0.015 0.000 0.744 214 L CB -0.986 41.065 42.059 -0.014 0.000 0.895 214 L HN 0.161 nan 8.230 nan 0.000 0.433 215 A N -0.821 121.982 122.820 -0.027 0.000 1.883 215 A HA -0.251 4.068 4.320 -0.002 0.000 0.217 215 A C 2.481 180.085 177.584 0.034 0.000 1.186 215 A CA 2.437 54.469 52.037 -0.008 0.000 0.624 215 A CB -1.234 17.754 19.000 -0.019 0.000 0.822 215 A HN 0.674 nan 8.150 nan 0.000 0.444 216 S N -2.015 113.737 115.700 0.086 0.000 2.382 216 S HA 0.261 4.730 4.470 -0.002 0.000 0.228 216 S C 1.642 176.287 174.600 0.075 0.000 1.027 216 S CA 1.707 59.981 58.200 0.123 0.000 0.991 216 S CB -0.407 62.928 63.200 0.225 0.000 0.823 216 S HN 1.930 nan 8.310 nan 0.000 0.469 217 G N 0.225 109.064 108.800 0.066 0.000 2.296 217 G HA2 -0.045 3.914 3.960 -0.002 0.000 0.188 217 G HA3 -0.045 3.914 3.960 -0.002 0.000 0.188 217 G C 1.013 175.932 174.900 0.031 0.000 1.000 217 G CA 0.190 45.313 45.100 0.039 0.000 0.672 217 G HN 1.150 nan 8.290 nan 0.000 0.483 218 A N 0.052 122.900 122.820 0.047 0.000 2.076 218 A HA 0.591 4.910 4.320 -0.002 0.000 0.220 218 A C 1.594 179.153 177.584 -0.042 0.000 1.160 218 A CA 2.454 54.485 52.037 -0.011 0.000 0.653 218 A CB -0.312 18.665 19.000 -0.038 0.000 0.801 218 A HN 2.095 nan 8.150 nan 0.000 0.455 219 A N -1.572 121.251 122.820 0.004 0.000 2.387 219 A HA 0.621 4.940 4.320 -0.002 0.000 0.303 219 A C -0.265 177.331 177.584 0.021 0.000 1.145 219 A CA -0.233 51.807 52.037 0.005 0.000 0.801 219 A CB 0.853 19.878 19.000 0.041 0.000 1.342 219 A HN 0.073 nan 8.150 nan 0.000 0.440 220 D N -0.613 119.803 120.400 0.027 0.000 2.474 220 D HA 0.465 5.104 4.640 -0.002 0.000 0.213 220 D C 0.190 176.520 176.300 0.049 0.000 1.120 220 D CA 1.284 55.304 54.000 0.033 0.000 0.836 220 D CB 1.142 41.960 40.800 0.029 0.000 1.019 220 D HN 0.835 nan 8.370 nan 0.000 0.507 221 A N 0.059 122.920 122.820 0.068 0.000 2.586 221 A HA 0.569 4.888 4.320 -0.002 0.000 0.291 221 A C -2.207 175.465 177.584 0.147 0.000 1.062 221 A CA -0.693 51.401 52.037 0.095 0.000 0.666 221 A CB 1.498 20.549 19.000 0.084 0.000 1.281 221 A HN 0.009 nan 8.150 nan 0.000 0.421 222 Y N 0.013 120.315 120.300 0.003 0.000 2.581 222 Y HA 0.684 5.234 4.550 -0.000 0.000 0.337 222 Y C -1.611 174.300 175.900 0.018 0.000 1.108 222 Y CA -0.887 57.180 58.100 -0.054 0.000 1.033 222 Y CB 1.901 40.321 38.460 -0.067 0.000 1.318 222 Y HN 1.444 nan 8.280 nan 0.000 0.459 223 Y N 2.071 121.811 120.300 -0.934 0.000 2.592 223 Y HA 0.747 5.296 4.550 -0.001 0.000 0.334 223 Y C -1.753 173.683 175.900 -0.774 0.000 1.136 223 Y CA -1.099 56.623 58.100 -0.629 0.000 1.042 223 Y CB 1.616 39.865 38.460 -0.351 0.000 1.325 223 Y HN 0.816 nan 8.280 nan 0.000 0.457 224 Q N 2.086 121.754 119.800 -0.220 0.000 2.686 224 Q HA 0.452 4.791 4.340 -0.002 0.000 0.266 224 Q C -2.556 173.336 176.000 -0.180 0.000 0.965 224 Q CA -0.576 55.165 55.803 -0.104 0.000 0.894 224 Q CB 2.024 30.709 28.738 -0.088 0.000 1.583 224 Q HN 0.800 nan 8.270 nan 0.000 0.405 225 F N 0.818 120.827 119.950 0.098 0.000 2.449 225 F HA 0.606 5.133 4.527 -0.001 0.000 0.342 225 F C 0.974 176.810 175.800 0.059 0.000 1.127 225 F CA 0.500 58.541 58.000 0.069 0.000 0.975 225 F CB 2.344 41.385 39.000 0.067 0.000 1.146 225 F HN 0.796 nan 8.300 nan 0.000 0.444 226 G N 3.056 111.981 108.800 0.208 0.000 2.154 226 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.186 226 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.186 226 G C -0.521 174.416 174.900 0.062 0.000 1.000 226 G CA -0.284 44.905 45.100 0.148 0.000 0.664 226 G HN 0.751 nan 8.290 nan 0.000 0.513 227 L N -0.854 120.383 121.223 0.024 0.000 2.275 227 L HA 0.801 5.140 4.340 -0.002 0.000 0.288 227 L C 0.481 177.291 176.870 -0.100 0.000 1.046 227 L CA -1.281 53.516 54.840 -0.073 0.000 0.805 227 L CB 0.293 42.341 42.059 -0.018 0.000 1.193 227 L HN 0.202 nan 8.230 nan 0.000 0.426 228 H N 1.468 120.331 119.070 -0.344 0.000 2.757 228 H HA 0.030 4.585 4.556 -0.002 0.000 0.370 228 H C 1.319 176.121 175.328 -0.877 0.000 1.172 228 H CA -0.448 55.116 56.048 -0.807 0.000 1.426 228 H CB 1.147 30.047 29.762 -1.435 0.000 1.438 228 H HN 1.043 nan 8.280 nan 0.000 0.612 229 c N 0.747 118.946 118.600 -0.667 0.000 2.403 229 c HA -0.161 4.408 4.570 -0.002 0.000 0.279 229 c C 2.198 176.154 174.090 -0.224 0.000 1.269 229 c CA 0.399 56.510 56.329 -0.364 0.000 1.774 229 c CB -1.703 40.668 42.510 -0.232 0.000 1.993 229 c HN 1.025 nan 8.230 nan 0.000 0.496 230 W N 1.599 122.939 121.300 0.067 0.000 2.747 230 W HA 0.199 4.857 4.660 -0.003 0.000 0.244 230 W C 1.254 177.793 176.519 0.035 0.000 1.270 230 W CA 0.687 58.065 57.345 0.055 0.000 1.333 230 W CB -1.074 28.431 29.460 0.075 0.000 1.139 230 W HN 0.228 nan 8.180 nan 0.000 0.662 231 D N 0.640 121.097 120.400 0.094 0.000 2.338 231 D HA 0.026 4.665 4.640 -0.002 0.000 0.208 231 D C 2.164 178.464 176.300 -0.001 0.000 0.997 231 D CA 1.162 55.216 54.000 0.091 0.000 0.880 231 D CB -0.154 40.665 40.800 0.032 0.000 0.980 231 D HN 0.453 nan 8.370 nan 0.000 0.509 232 L N -2.614 118.585 121.223 -0.040 0.000 2.693 232 L HA 0.582 4.921 4.340 -0.002 0.000 0.235 232 L C 1.950 178.796 176.870 -0.040 0.000 1.127 232 L CA -0.062 54.747 54.840 -0.051 0.000 0.914 232 L CB 0.111 42.135 42.059 -0.059 0.000 1.193 232 L HN -0.234 nan 8.230 nan 0.000 0.502 233 A N 1.709 124.518 122.820 -0.018 0.000 1.835 233 A HA -0.030 4.289 4.320 -0.002 0.000 0.215 233 A C 2.598 180.170 177.584 -0.020 0.000 1.199 233 A CA 2.184 54.203 52.037 -0.029 0.000 0.615 233 A CB -0.926 18.068 19.000 -0.010 0.000 0.838 233 A HN 0.511 nan 8.150 nan 0.000 0.444 234 A N -0.190 122.646 122.820 0.028 0.000 1.851 234 A HA 0.109 4.428 4.320 -0.002 0.000 0.216 234 A C 2.546 180.146 177.584 0.028 0.000 1.195 234 A CA 2.587 54.659 52.037 0.058 0.000 0.622 234 A CB -1.322 17.751 19.000 0.122 0.000 0.831 234 A HN 1.295 nan 8.150 nan 0.000 0.444 235 A N -1.322 121.494 122.820 -0.008 0.000 2.084 235 A HA -0.116 4.203 4.320 -0.002 0.000 0.221 235 A C 2.219 179.771 177.584 -0.053 0.000 1.161 235 A CA 2.382 54.385 52.037 -0.056 0.000 0.653 235 A CB -1.165 17.764 19.000 -0.118 0.000 0.802 235 A HN 0.482 nan 8.150 nan 0.000 0.457 236 T N -1.113 113.415 114.554 -0.044 0.000 2.770 236 T HA -0.095 4.254 4.350 -0.002 0.000 0.263 236 T C 1.921 176.598 174.700 -0.039 0.000 1.039 236 T CA 1.378 63.450 62.100 -0.046 0.000 1.142 236 T CB -0.463 68.374 68.868 -0.053 0.000 0.868 236 T HN 0.309 nan 8.240 nan 0.000 0.435 237 V N 1.627 121.522 119.914 -0.033 0.000 2.343 237 V HA -0.136 3.983 4.120 -0.002 0.000 0.247 237 V C 2.186 178.271 176.094 -0.016 0.000 1.051 237 V CA 1.556 63.839 62.300 -0.029 0.000 1.036 237 V CB -0.630 31.181 31.823 -0.021 0.000 0.654 237 V HN 0.522 nan 8.190 nan 0.000 0.451 238 I N -0.112 120.461 120.570 0.004 0.000 2.127 238 I HA -0.284 3.885 4.170 -0.002 0.000 0.241 238 I C 2.419 178.523 176.117 -0.021 0.000 1.075 238 I CA 2.474 63.781 61.300 0.011 0.000 1.334 238 I CB -0.411 37.610 38.000 0.035 0.000 1.040 238 I HN 0.287 nan 8.210 nan 0.000 0.405 239 I N 0.436 120.986 120.570 -0.034 0.000 2.226 239 I HA -0.272 3.897 4.170 -0.002 0.000 0.245 239 I C 2.703 178.800 176.117 -0.034 0.000 1.100 239 I CA 1.360 62.638 61.300 -0.038 0.000 1.374 239 I CB -0.437 37.538 38.000 -0.042 0.000 1.057 239 I HN 0.232 nan 8.210 nan 0.000 0.413 240 R N 0.465 120.945 120.500 -0.034 0.000 2.115 240 R HA -0.076 4.263 4.340 -0.002 0.000 0.226 240 R C 1.366 177.643 176.300 -0.037 0.000 1.100 240 R CA 0.742 56.822 56.100 -0.032 0.000 0.980 240 R CB -0.323 29.958 30.300 -0.032 0.000 0.875 240 R HN 0.276 nan 8.270 nan 0.000 0.445 241 E N 0.474 120.648 120.200 -0.044 0.000 2.438 241 E HA 0.041 4.390 4.350 -0.002 0.000 0.192 241 E C 0.568 177.116 176.600 -0.087 0.000 1.110 241 E CA 0.186 56.551 56.400 -0.058 0.000 0.893 241 E CB 0.677 30.342 29.700 -0.059 0.000 0.990 241 E HN 0.337 nan 8.360 nan 0.000 0.490 242 A N -1.279 121.499 122.820 -0.070 0.000 2.628 242 A HA 0.501 4.820 4.320 -0.002 0.000 0.267 242 A C 1.373 178.926 177.584 -0.051 0.000 1.159 242 A CA 0.439 52.428 52.037 -0.080 0.000 0.972 242 A CB 0.511 19.470 19.000 -0.068 0.000 1.211 242 A HN 0.174 nan 8.150 nan 0.000 0.576 243 G N -1.173 107.603 108.800 -0.040 0.000 2.194 243 G HA2 0.006 3.965 3.960 -0.002 0.000 0.236 243 G HA3 0.006 3.965 3.960 -0.002 0.000 0.236 243 G C 0.793 175.682 174.900 -0.018 0.000 0.987 243 G CA 0.180 45.264 45.100 -0.026 0.000 0.635 243 G HN 1.457 nan 8.290 nan 0.000 0.520 244 G N -0.093 108.696 108.800 -0.019 0.000 2.528 244 G HA2 0.750 4.709 3.960 -0.002 0.000 0.289 244 G HA3 0.750 4.709 3.960 -0.002 0.000 0.289 244 G C 0.193 175.086 174.900 -0.012 0.000 1.192 244 G CA -0.231 44.862 45.100 -0.011 0.000 0.921 244 G HN 1.387 nan 8.290 nan 0.000 0.512 245 I N -2.256 118.311 120.570 -0.006 0.000 2.740 245 I HA 0.773 4.942 4.170 -0.002 0.000 0.303 245 I C -1.206 174.907 176.117 -0.005 0.000 1.044 245 I CA -1.181 60.114 61.300 -0.008 0.000 1.064 245 I CB 2.515 40.511 38.000 -0.006 0.000 1.249 245 I HN 0.207 nan 8.210 nan 0.000 0.433 246 V N 6.293 126.200 119.914 -0.012 0.000 2.419 246 V HA 0.462 4.581 4.120 -0.002 0.000 0.287 246 V C 0.137 176.219 176.094 -0.020 0.000 1.017 246 V CA -0.363 61.930 62.300 -0.012 0.000 0.844 246 V CB 1.070 32.880 31.823 -0.021 0.000 1.011 246 V HN 0.789 nan 8.190 nan 0.000 0.429 247 I N 0.230 120.788 120.570 -0.019 0.000 3.540 247 I HA 0.792 4.961 4.170 -0.002 0.000 0.288 247 I C -0.347 175.746 176.117 -0.040 0.000 1.169 247 I CA -0.928 60.355 61.300 -0.028 0.000 1.038 247 I CB 1.910 39.896 38.000 -0.023 0.000 1.338 247 I HN 0.510 nan 8.210 nan 0.000 0.507 248 D N -0.012 120.362 120.400 -0.044 0.000 2.253 248 D HA 0.250 4.889 4.640 -0.002 0.000 0.249 248 D C 1.052 177.306 176.300 -0.077 0.000 1.049 248 D CA -0.088 53.876 54.000 -0.060 0.000 0.929 248 D CB 1.729 42.505 40.800 -0.040 0.000 1.176 248 D HN 0.726 nan 8.370 nan 0.000 0.437 249 T N 0.001 114.474 114.554 -0.134 0.000 2.685 249 T HA -0.209 4.140 4.350 -0.002 0.000 0.268 249 T C 1.106 175.776 174.700 -0.049 0.000 1.034 249 T CA 1.240 63.239 62.100 -0.167 0.000 1.149 249 T CB -0.686 67.977 68.868 -0.343 0.000 0.860 249 T HN 0.451 nan 8.240 nan 0.000 0.449 250 S N 1.392 117.088 115.700 -0.008 0.000 2.474 250 S HA 0.508 4.977 4.470 -0.002 0.000 0.276 250 S C 1.745 176.338 174.600 -0.012 0.000 1.227 250 S CA -0.344 57.860 58.200 0.007 0.000 1.050 250 S CB 1.037 64.249 63.200 0.020 0.000 0.939 250 S HN 0.475 nan 8.310 nan 0.000 0.490 251 G N 3.550 112.341 108.800 -0.014 0.000 3.854 251 G HA2 -0.207 3.752 3.960 -0.002 0.000 0.225 251 G HA3 -0.207 3.752 3.960 -0.002 0.000 0.225 251 G C 0.779 175.670 174.900 -0.016 0.000 1.042 251 G CA 0.864 45.954 45.100 -0.016 0.000 0.662 251 G HN 1.147 nan 8.290 nan 0.000 0.742 252 G N 0.458 109.249 108.800 -0.015 0.000 2.525 252 G HA2 0.473 4.432 3.960 -0.002 0.000 0.276 252 G HA3 0.473 4.432 3.960 -0.002 0.000 0.276 252 G C -1.974 172.914 174.900 -0.020 0.000 1.388 252 G CA -0.293 44.797 45.100 -0.015 0.000 1.050 252 G HN 0.279 nan 8.290 nan 0.000 0.520 253 P HA 0.201 nan 4.420 nan 0.000 0.277 253 P C -0.333 176.948 177.300 -0.032 0.000 1.240 253 P CA -0.607 62.477 63.100 -0.026 0.000 0.798 253 P CB 1.305 32.990 31.700 -0.025 0.000 0.979 254 L N 2.105 123.305 121.223 -0.037 0.000 2.499 254 L HA 0.226 4.565 4.340 -0.002 0.000 0.273 254 L C -0.146 176.695 176.870 -0.049 0.000 1.195 254 L CA 0.937 55.750 54.840 -0.045 0.000 0.882 254 L CB -0.587 41.444 42.059 -0.047 0.000 1.133 254 L HN 0.278 nan 8.230 nan 0.000 0.483 255 D N 3.934 124.303 120.400 -0.051 0.000 2.473 255 D HA 0.193 4.832 4.640 -0.002 0.000 0.253 255 D C 0.581 176.844 176.300 -0.063 0.000 1.233 255 D CA -0.478 53.491 54.000 -0.052 0.000 0.908 255 D CB 1.121 41.898 40.800 -0.039 0.000 1.170 255 D HN 0.455 nan 8.370 nan 0.000 0.558 256 L N 3.420 124.598 121.223 -0.076 0.000 2.042 256 L HA -0.043 4.296 4.340 -0.002 0.000 0.210 256 L C 2.382 179.193 176.870 -0.099 0.000 1.076 256 L CA 1.415 56.199 54.840 -0.094 0.000 0.749 256 L CB -0.776 41.222 42.059 -0.102 0.000 0.893 256 L HN 0.615 nan 8.230 nan 0.000 0.432 257 M N -0.976 118.575 119.600 -0.082 0.000 2.623 257 M HA -0.130 4.349 4.480 -0.002 0.000 0.258 257 M C 1.899 178.162 176.300 -0.062 0.000 1.067 257 M CA 1.434 56.688 55.300 -0.076 0.000 1.068 257 M CB -0.158 32.409 32.600 -0.054 0.000 1.409 257 M HN 0.189 nan 8.290 nan 0.000 0.504 258 A N -1.171 121.618 122.820 -0.051 0.000 2.016 258 A HA 0.011 4.330 4.320 -0.002 0.000 0.217 258 A C 1.559 179.138 177.584 -0.009 0.000 1.162 258 A CA 0.879 52.903 52.037 -0.022 0.000 0.662 258 A CB -0.790 18.201 19.000 -0.016 0.000 0.812 258 A HN 0.790 nan 8.150 nan 0.000 0.450 259 C N -1.272 118.003 119.300 -0.042 0.000 4.456 259 C HA -0.117 4.342 4.460 -0.002 0.000 0.288 259 C C 0.440 175.436 174.990 0.009 0.000 1.374 259 C CA 0.921 59.929 59.018 -0.017 0.000 1.956 259 C CB -2.960 24.801 27.740 0.036 0.000 1.255 259 C HN 0.837 nan 8.230 nan 0.000 0.788 260 R N -1.234 119.241 120.500 -0.042 0.000 2.584 260 R HA 0.877 5.216 4.340 -0.002 0.000 0.276 260 R C -1.388 174.815 176.300 -0.163 0.000 1.046 260 R CA -0.790 55.225 56.100 -0.142 0.000 0.906 260 R CB 1.901 32.104 30.300 -0.162 0.000 1.215 260 R HN 0.277 nan 8.270 nan 0.000 0.449 261 V N 1.693 121.490 119.914 -0.195 0.000 3.216 261 V HA 0.648 4.767 4.120 -0.002 0.000 0.302 261 V C -1.670 174.362 176.094 -0.103 0.000 1.286 261 V CA -0.691 61.545 62.300 -0.108 0.000 1.048 261 V CB 2.755 34.571 31.823 -0.013 0.000 1.081 261 V HN 0.614 nan 8.190 nan 0.000 0.442 262 V N 4.256 124.143 119.914 -0.045 0.000 2.568 262 V HA 0.791 4.910 4.120 -0.002 0.000 0.276 262 V C 0.022 176.135 176.094 0.032 0.000 1.002 262 V CA 0.157 62.453 62.300 -0.007 0.000 0.879 262 V CB 1.236 33.031 31.823 -0.047 0.000 1.040 262 V HN 1.226 nan 8.190 nan 0.000 0.457 263 A N 3.797 126.671 122.820 0.091 0.000 2.325 263 A HA 1.052 5.371 4.320 -0.002 0.000 0.333 263 A C -0.033 177.598 177.584 0.078 0.000 1.155 263 A CA 0.159 52.238 52.037 0.070 0.000 0.814 263 A CB 1.796 20.836 19.000 0.067 0.000 1.206 263 A HN 1.520 nan 8.150 nan 0.000 0.482 264 A N 0.059 122.907 122.820 0.046 0.000 2.588 264 A HA 0.677 4.996 4.320 -0.002 0.000 0.290 264 A C 1.000 178.600 177.584 0.026 0.000 1.136 264 A CA 0.288 52.352 52.037 0.044 0.000 0.681 264 A CB 0.004 19.028 19.000 0.040 0.000 1.282 264 A HN 1.844 nan 8.150 nan 0.000 0.421 265 S N -0.362 115.354 115.700 0.025 0.000 2.348 265 S HA 0.049 4.518 4.470 -0.002 0.000 0.221 265 S C 1.027 175.634 174.600 0.010 0.000 1.033 265 S CA 1.966 60.176 58.200 0.016 0.000 1.010 265 S CB -0.806 62.405 63.200 0.018 0.000 0.891 265 S HN 2.026 nan 8.310 nan 0.000 0.442 266 T N -2.341 112.220 114.554 0.012 0.000 2.888 266 T HA 0.680 5.029 4.350 -0.002 0.000 0.288 266 T C 0.387 175.091 174.700 0.007 0.000 1.063 266 T CA -0.922 61.182 62.100 0.007 0.000 1.010 266 T CB 1.986 70.858 68.868 0.008 0.000 1.214 266 T HN 0.051 nan 8.240 nan 0.000 0.533 267 R N 0.460 120.962 120.500 0.003 0.000 2.066 267 R HA -0.014 4.325 4.340 -0.002 0.000 0.232 267 R C 2.298 178.599 176.300 0.002 0.000 1.131 267 R CA 2.152 58.252 56.100 0.001 0.000 0.955 267 R CB -0.856 29.444 30.300 -0.001 0.000 0.851 267 R HN 0.911 nan 8.270 nan 0.000 0.432 268 E N -0.647 119.555 120.200 0.003 0.000 2.070 268 E HA -0.257 4.092 4.350 -0.002 0.000 0.197 268 E C 1.799 178.403 176.600 0.006 0.000 1.004 268 E CA 1.530 57.932 56.400 0.004 0.000 0.805 268 E CB -0.071 29.632 29.700 0.005 0.000 0.744 268 E HN 0.232 nan 8.360 nan 0.000 0.451 269 M N 0.525 120.131 119.600 0.011 0.000 2.065 269 M HA -0.163 4.316 4.480 -0.002 0.000 0.259 269 M C 2.449 178.758 176.300 0.015 0.000 1.071 269 M CA 1.771 57.081 55.300 0.016 0.000 1.109 269 M CB -1.105 31.509 32.600 0.022 0.000 1.313 269 M HN 0.292 nan 8.290 nan 0.000 0.408 270 A N 0.334 123.162 122.820 0.013 0.000 1.892 270 A HA -0.237 4.082 4.320 -0.002 0.000 0.218 270 A C 2.051 179.634 177.584 -0.002 0.000 1.188 270 A CA 2.015 54.057 52.037 0.009 0.000 0.631 270 A CB -0.582 18.421 19.000 0.006 0.000 0.822 270 A HN 0.470 nan 8.150 nan 0.000 0.447 271 M N -0.664 118.934 119.600 -0.004 0.000 2.117 271 M HA -0.029 4.450 4.480 -0.002 0.000 0.262 271 M C 2.189 178.482 176.300 -0.011 0.000 1.065 271 M CA 1.144 56.439 55.300 -0.009 0.000 1.114 271 M CB -1.547 31.049 32.600 -0.007 0.000 1.361 271 M HN 0.393 nan 8.290 nan 0.000 0.408 272 L N -0.450 120.770 121.223 -0.006 0.000 2.079 272 L HA -0.239 4.100 4.340 -0.002 0.000 0.210 272 L C 2.353 179.213 176.870 -0.017 0.000 1.081 272 L CA 0.688 55.523 54.840 -0.007 0.000 0.752 272 L CB -0.457 41.603 42.059 0.002 0.000 0.896 272 L HN 0.221 nan 8.230 nan 0.000 0.433 273 I N -0.038 120.524 120.570 -0.014 0.000 2.163 273 I HA -0.229 3.940 4.170 -0.002 0.000 0.240 273 I C 2.774 178.849 176.117 -0.070 0.000 1.081 273 I CA 1.600 62.881 61.300 -0.032 0.000 1.353 273 I CB -1.466 36.535 38.000 0.003 0.000 1.054 273 I HN 0.174 nan 8.210 nan 0.000 0.407 274 A N 0.133 122.922 122.820 -0.052 0.000 2.131 274 A HA -0.220 4.099 4.320 -0.002 0.000 0.220 274 A C 2.205 179.761 177.584 -0.046 0.000 1.158 274 A CA 1.264 53.268 52.037 -0.054 0.000 0.665 274 A CB -0.487 18.491 19.000 -0.037 0.000 0.795 274 A HN 0.546 nan 8.150 nan 0.000 0.460 275 Q N -0.672 119.103 119.800 -0.041 0.000 1.890 275 Q HA -0.038 4.301 4.340 -0.002 0.000 0.208 275 Q C 2.551 178.522 176.000 -0.048 0.000 0.982 275 Q CA 1.212 56.993 55.803 -0.036 0.000 0.856 275 Q CB -0.439 28.283 28.738 -0.027 0.000 0.915 275 Q HN 0.600 nan 8.270 nan 0.000 0.427 276 A N 1.116 123.902 122.820 -0.057 0.000 1.958 276 A HA -0.164 4.155 4.320 -0.002 0.000 0.221 276 A C 1.173 178.699 177.584 -0.098 0.000 1.178 276 A CA 0.687 52.681 52.037 -0.071 0.000 0.642 276 A CB -0.814 18.143 19.000 -0.072 0.000 0.816 276 A HN 0.310 nan 8.150 nan 0.000 0.453 277 L N 0.043 121.192 121.223 -0.123 0.000 2.543 277 L HA -0.003 4.336 4.340 -0.002 0.000 0.285 277 L C 0.549 177.394 176.870 -0.042 0.000 1.236 277 L CA 0.932 55.697 54.840 -0.124 0.000 0.871 277 L CB 0.337 42.323 42.059 -0.122 0.000 1.121 277 L HN 0.583 nan 8.230 nan 0.000 0.501 278 Q N 1.237 121.025 119.800 -0.019 0.000 2.368 278 Q HA 0.146 4.485 4.340 -0.002 0.000 0.263 278 Q C 1.108 177.107 176.000 -0.003 0.000 1.009 278 Q CA -0.314 55.472 55.803 -0.029 0.000 0.818 278 Q CB 1.123 29.817 28.738 -0.074 0.000 1.239 278 Q HN 0.828 nan 8.270 nan 0.000 0.464 279 T N 0.996 115.574 114.554 0.041 0.000 2.896 279 T HA -0.159 4.190 4.350 -0.002 0.000 0.270 279 T C 1.045 175.679 174.700 -0.109 0.000 1.104 279 T CA 1.012 63.159 62.100 0.079 0.000 1.115 279 T CB -0.468 68.431 68.868 0.052 0.000 0.843 279 T HN 0.485 nan 8.240 nan 0.000 0.523 280 I N 0.000 120.467 120.570 -0.172 0.000 2.984 280 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 280 I CA 0.000 61.164 61.300 -0.227 0.000 1.566 280 I CB 0.000 37.917 38.000 -0.139 0.000 1.214 280 I HN 0.000 nan 8.210 nan 0.000 0.494