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_A DATA FIRST_RESID 15 DATA SEQUENCE PWEECFQAAV QLALRAGQII RKALTXXXXX XXXXSAADLV 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 QALQTIN 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 0.000 177.557 177.300 0.429 0.000 1.155 15 P CA 0.000 63.226 63.100 0.209 0.000 0.800 15 P CB 0.000 31.835 31.700 0.226 0.000 0.726 16 W N 0.537 121.913 121.300 0.127 0.000 2.060 16 W HA 0.254 4.913 4.660 -0.002 0.000 0.163 16 W C 1.082 177.611 176.519 0.018 0.000 0.806 16 W CA 0.894 58.301 57.345 0.103 0.000 0.984 16 W CB -0.448 29.088 29.460 0.128 0.000 0.693 16 W HN 0.386 nan 8.180 nan 0.000 0.664 17 E N 1.550 122.100 120.200 0.583 0.000 2.014 17 E HA -0.118 4.230 4.350 -0.003 0.000 0.190 17 E C 2.057 178.787 176.600 0.216 0.000 0.980 17 E CA 2.300 58.903 56.400 0.340 0.000 0.807 17 E CB -0.520 29.358 29.700 0.297 0.000 0.770 17 E HN 0.279 nan 8.360 nan 0.000 0.451 18 E N -0.432 119.908 120.200 0.233 0.000 2.147 18 E HA -0.246 4.102 4.350 -0.003 0.000 0.199 18 E C 2.011 178.807 176.600 0.327 0.000 1.005 18 E CA 1.505 58.068 56.400 0.271 0.000 0.810 18 E CB -0.163 29.738 29.700 0.334 0.000 0.736 18 E HN 0.370 nan 8.360 nan 0.000 0.460 19 C N -0.183 119.243 119.300 0.210 0.000 2.453 19 C HA -0.110 4.348 4.460 -0.003 0.000 0.277 19 C C 2.395 177.464 174.990 0.131 0.000 1.262 19 C CA 0.506 59.563 59.018 0.066 0.000 1.718 19 C CB -1.259 26.191 27.740 -0.484 0.000 2.031 19 C HN 0.528 nan 8.230 nan 0.000 0.480 20 F N 1.831 121.568 119.950 -0.356 0.000 2.095 20 F HA -0.201 4.324 4.527 -0.003 0.000 0.298 20 F C 2.556 178.179 175.800 -0.294 0.000 1.104 20 F CA 1.803 59.300 58.000 -0.837 0.000 1.232 20 F CB -0.522 37.849 39.000 -1.048 0.000 0.987 20 F HN 0.197 nan 8.300 nan 0.000 0.475 21 Q N 0.495 120.394 119.800 0.165 0.000 2.170 21 Q HA -0.142 4.196 4.340 -0.003 0.000 0.203 21 Q C 2.457 178.482 176.000 0.042 0.000 0.976 21 Q CA 1.368 57.242 55.803 0.118 0.000 0.858 21 Q CB -1.051 27.771 28.738 0.140 0.000 0.907 21 Q HN 0.579 nan 8.270 nan 0.000 0.433 22 A N 0.946 123.841 122.820 0.125 0.000 1.930 22 A HA 0.016 4.334 4.320 -0.003 0.000 0.217 22 A C 2.342 179.974 177.584 0.081 0.000 1.175 22 A CA 1.525 53.654 52.037 0.154 0.000 0.627 22 A CB -0.508 18.705 19.000 0.355 0.000 0.815 22 A HN 0.348 nan 8.150 nan 0.000 0.443 23 A N -0.338 122.548 122.820 0.110 0.000 1.877 23 A HA -0.001 4.317 4.320 -0.003 0.000 0.216 23 A C 2.237 179.771 177.584 -0.083 0.000 1.186 23 A CA 1.846 53.955 52.037 0.120 0.000 0.620 23 A CB -0.997 18.149 19.000 0.242 0.000 0.822 23 A HN 0.353 nan 8.150 nan 0.000 0.443 24 V N -0.221 119.545 119.914 -0.246 0.000 2.223 24 V HA -0.359 3.759 4.120 -0.003 0.000 0.244 24 V C 2.620 178.636 176.094 -0.131 0.000 1.045 24 V CA 2.338 64.511 62.300 -0.212 0.000 1.000 24 V CB -1.166 30.535 31.823 -0.204 0.000 0.635 24 V HN 0.650 nan 8.190 nan 0.000 0.445 25 Q N -0.744 119.005 119.800 -0.086 0.000 2.103 25 Q HA -0.270 4.068 4.340 -0.003 0.000 0.213 25 Q C 2.258 178.209 176.000 -0.080 0.000 1.008 25 Q CA 1.989 57.750 55.803 -0.071 0.000 0.879 25 Q CB -0.290 28.427 28.738 -0.035 0.000 0.946 25 Q HN 0.427 nan 8.270 nan 0.000 0.413 26 L N -0.489 120.695 121.223 -0.066 0.000 2.056 26 L HA -0.114 4.224 4.340 -0.003 0.000 0.207 26 L C 2.436 179.272 176.870 -0.057 0.000 1.078 26 L CA 1.649 56.451 54.840 -0.063 0.000 0.749 26 L CB -1.728 40.289 42.059 -0.070 0.000 0.901 26 L HN 0.241 nan 8.230 nan 0.000 0.433 27 A N -0.088 122.699 122.820 -0.055 0.000 1.892 27 A HA -0.237 4.081 4.320 -0.003 0.000 0.218 27 A C 2.278 179.784 177.584 -0.130 0.000 1.188 27 A CA 1.641 53.660 52.037 -0.030 0.000 0.631 27 A CB -0.700 18.290 19.000 -0.017 0.000 0.822 27 A HN 0.284 nan 8.150 nan 0.000 0.447 28 L N -0.716 120.340 121.223 -0.277 0.000 1.961 28 L HA -0.133 4.205 4.340 -0.003 0.000 0.210 28 L C 2.539 179.301 176.870 -0.179 0.000 1.072 28 L CA 2.411 57.003 54.840 -0.413 0.000 0.749 28 L CB -1.038 40.831 42.059 -0.317 0.000 0.889 28 L HN 0.497 nan 8.230 nan 0.000 0.432 29 R N -0.714 119.725 120.500 -0.101 0.000 2.112 29 R HA -0.239 4.099 4.340 -0.003 0.000 0.242 29 R C 2.160 178.459 176.300 -0.001 0.000 1.137 29 R CA 2.007 58.081 56.100 -0.043 0.000 0.944 29 R CB -0.658 29.618 30.300 -0.041 0.000 0.857 29 R HN 0.456 nan 8.270 nan 0.000 0.435 30 A N -0.368 122.454 122.820 0.004 0.000 1.883 30 A HA -0.096 4.222 4.320 -0.003 0.000 0.217 30 A C 2.413 180.068 177.584 0.120 0.000 1.186 30 A CA 1.864 53.929 52.037 0.046 0.000 0.624 30 A CB -1.525 17.496 19.000 0.036 0.000 0.822 30 A HN 0.606 nan 8.150 nan 0.000 0.444 31 G N -0.868 108.039 108.800 0.179 0.000 2.469 31 G HA2 -0.279 3.679 3.960 -0.003 0.000 0.219 31 G HA3 -0.279 3.679 3.960 -0.003 0.000 0.219 31 G C 1.604 176.687 174.900 0.306 0.000 1.150 31 G CA 1.173 46.526 45.100 0.422 0.000 0.763 31 G HN 0.663 nan 8.290 nan 0.000 0.561 32 Q N -0.077 119.833 119.800 0.183 0.000 1.975 32 Q HA -0.091 4.247 4.340 -0.003 0.000 0.205 32 Q C 2.591 178.654 176.000 0.104 0.000 0.990 32 Q CA 1.476 57.354 55.803 0.126 0.000 0.845 32 Q CB -0.420 28.353 28.738 0.058 0.000 0.913 32 Q HN 0.581 nan 8.270 nan 0.000 0.420 33 I N 0.021 120.640 120.570 0.082 0.000 2.530 33 I HA -0.212 3.957 4.170 -0.003 0.000 0.257 33 I C 1.604 177.789 176.117 0.112 0.000 1.179 33 I CA 1.627 62.972 61.300 0.076 0.000 1.440 33 I CB -0.602 37.429 38.000 0.050 0.000 1.087 33 I HN 0.255 nan 8.210 nan 0.000 0.440 34 I N 0.670 121.330 120.570 0.150 0.000 2.339 34 I HA -0.132 4.036 4.170 -0.003 0.000 0.245 34 I C 2.815 179.032 176.117 0.167 0.000 1.096 34 I CA 0.557 61.992 61.300 0.224 0.000 1.408 34 I CB -0.448 37.707 38.000 0.259 0.000 1.092 34 I HN 0.107 nan 8.210 nan 0.000 0.423 35 R N 1.119 121.698 120.500 0.131 0.000 2.117 35 R HA -0.263 4.075 4.340 -0.003 0.000 0.243 35 R C 2.286 178.609 176.300 0.039 0.000 1.143 35 R CA 1.853 57.998 56.100 0.075 0.000 0.968 35 R CB -0.135 30.221 30.300 0.093 0.000 0.863 35 R HN 0.097 nan 8.270 nan 0.000 0.444 36 K N 0.354 120.786 120.400 0.053 0.000 2.026 36 K HA -0.063 4.256 4.320 -0.003 0.000 0.208 36 K C 1.757 178.367 176.600 0.016 0.000 1.048 36 K CA 1.720 58.026 56.287 0.031 0.000 0.929 36 K CB -0.356 32.167 32.500 0.038 0.000 0.713 36 K HN 0.161 nan 8.250 nan 0.000 0.439 37 A N 0.978 123.825 122.820 0.045 0.000 2.032 37 A HA -0.107 4.211 4.320 -0.003 0.000 0.221 37 A C 1.874 179.407 177.584 -0.085 0.000 1.165 37 A CA 1.521 53.584 52.037 0.044 0.000 0.645 37 A CB -0.836 18.281 19.000 0.195 0.000 0.807 37 A HN 0.377 nan 8.150 nan 0.000 0.453 38 L N 0.234 121.362 121.223 -0.158 0.000 2.749 38 L HA -0.030 4.309 4.340 -0.003 0.000 0.245 38 L C 0.524 177.303 176.870 -0.151 0.000 1.156 38 L CA 0.098 54.780 54.840 -0.264 0.000 0.890 38 L CB -1.106 40.816 42.059 -0.227 0.000 1.036 38 L HN 0.257 nan 8.230 nan 0.000 0.441 50 A N 0.747 123.563 122.820 -0.006 0.000 2.681 50 A HA 0.994 5.312 4.320 -0.003 0.000 0.278 50 A C 0.740 178.328 177.584 0.006 0.000 1.272 50 A CA -0.364 51.667 52.037 -0.010 0.000 0.750 50 A CB -0.061 18.932 19.000 -0.011 0.000 1.351 50 A HN 2.089 nan 8.150 nan 0.000 0.514 51 A N -0.268 122.553 122.820 0.002 0.000 2.261 51 A HA 0.162 4.480 4.320 -0.003 0.000 0.208 51 A C 0.767 178.348 177.584 -0.005 0.000 1.223 51 A CA 1.272 53.318 52.037 0.015 0.000 0.833 51 A CB -0.912 18.093 19.000 0.008 0.000 0.830 51 A HN 0.609 nan 8.150 nan 0.000 0.483 52 D N 1.112 121.510 120.400 -0.004 0.000 2.088 52 D HA -0.219 4.419 4.640 -0.003 0.000 0.191 52 D C 2.077 178.357 176.300 -0.033 0.000 0.992 52 D CA 1.894 55.882 54.000 -0.021 0.000 0.831 52 D CB -0.670 40.124 40.800 -0.010 0.000 0.973 52 D HN 0.607 nan 8.370 nan 0.000 0.447 53 L N 0.311 121.541 121.223 0.011 0.000 2.127 53 L HA -0.107 4.231 4.340 -0.003 0.000 0.211 53 L C 2.564 179.448 176.870 0.024 0.000 1.089 53 L CA 1.201 56.063 54.840 0.037 0.000 0.757 53 L CB -1.296 40.823 42.059 0.099 0.000 0.899 53 L HN 0.016 nan 8.230 nan 0.000 0.434 54 V N -1.588 118.339 119.914 0.022 0.000 2.261 54 V HA -0.213 3.905 4.120 -0.003 0.000 0.246 54 V C 2.402 178.288 176.094 -0.346 0.000 1.047 54 V CA 2.351 64.501 62.300 -0.250 0.000 1.015 54 V CB -1.488 30.224 31.823 -0.184 0.000 0.642 54 V HN 0.488 nan 8.190 nan 0.000 0.446 55 T N 0.268 114.655 114.554 -0.279 0.000 2.759 55 T HA -0.186 4.162 4.350 -0.003 0.000 0.269 55 T C 1.779 176.079 174.700 -0.667 0.000 1.042 55 T CA 2.134 63.963 62.100 -0.452 0.000 1.140 55 T CB -0.411 68.247 68.868 -0.350 0.000 0.864 55 T HN 0.721 nan 8.240 nan 0.000 0.455 56 E N 0.690 120.668 120.200 -0.370 0.000 2.031 56 E HA -0.113 4.235 4.350 -0.003 0.000 0.193 56 E C 2.530 179.018 176.600 -0.187 0.000 0.994 56 E CA 1.542 57.793 56.400 -0.249 0.000 0.800 56 E CB -0.287 29.349 29.700 -0.106 0.000 0.752 56 E HN 0.401 nan 8.360 nan 0.000 0.447 57 T N 0.753 115.206 114.554 -0.168 0.000 2.746 57 T HA -0.184 4.164 4.350 -0.003 0.000 0.267 57 T C 1.539 176.146 174.700 -0.156 0.000 1.039 57 T CA 1.651 63.676 62.100 -0.126 0.000 1.142 57 T CB -0.352 68.447 68.868 -0.115 0.000 0.866 57 T HN 0.201 nan 8.240 nan 0.000 0.444 58 D N 0.350 120.606 120.400 -0.240 0.000 2.144 58 D HA -0.124 4.514 4.640 -0.003 0.000 0.199 58 D C 1.912 178.227 176.300 0.024 0.000 0.984 58 D CA 1.194 55.108 54.000 -0.143 0.000 0.834 58 D CB -0.037 40.673 40.800 -0.150 0.000 0.955 58 D HN 0.640 nan 8.370 nan 0.000 0.465 59 H N -0.643 118.355 119.070 -0.121 0.000 2.403 59 H HA 0.026 4.580 4.556 -0.003 0.000 0.298 59 H C 2.226 177.497 175.328 -0.095 0.000 1.059 59 H CA 0.276 56.261 56.048 -0.106 0.000 1.363 59 H CB 0.241 29.951 29.762 -0.086 0.000 1.410 59 H HN 0.145 nan 8.280 nan 0.000 0.528 60 L N 0.741 121.989 121.223 0.042 0.000 1.976 60 L HA -0.199 4.140 4.340 -0.003 0.000 0.209 60 L C 2.321 179.176 176.870 -0.025 0.000 1.071 60 L CA 1.076 55.916 54.840 -0.001 0.000 0.746 60 L CB -0.269 41.786 42.059 -0.007 0.000 0.890 60 L HN 0.099 nan 8.230 nan 0.000 0.432 61 V N 0.058 119.954 119.914 -0.030 0.000 2.252 61 V HA -0.360 3.758 4.120 -0.003 0.000 0.249 61 V C 2.512 178.565 176.094 -0.068 0.000 1.056 61 V CA 2.329 64.606 62.300 -0.039 0.000 1.022 61 V CB -0.786 31.017 31.823 -0.033 0.000 0.641 61 V HN 0.575 nan 8.190 nan 0.000 0.445 62 E N 0.074 120.227 120.200 -0.078 0.000 2.058 62 E HA -0.323 4.025 4.350 -0.003 0.000 0.194 62 E C 2.009 178.518 176.600 -0.152 0.000 0.997 62 E CA 1.966 58.291 56.400 -0.125 0.000 0.801 62 E CB -0.169 29.452 29.700 -0.132 0.000 0.746 62 E HN 0.699 nan 8.360 nan 0.000 0.450 63 D N 0.082 120.410 120.400 -0.120 0.000 2.144 63 D HA -0.141 4.497 4.640 -0.003 0.000 0.200 63 D C 2.087 178.313 176.300 -0.123 0.000 0.978 63 D CA 0.495 54.418 54.000 -0.129 0.000 0.833 63 D CB -0.146 40.599 40.800 -0.091 0.000 0.961 63 D HN 0.171 nan 8.370 nan 0.000 0.470 64 L N 0.454 121.619 121.223 -0.096 0.000 2.017 64 L HA -0.121 4.217 4.340 -0.003 0.000 0.208 64 L C 2.126 178.925 176.870 -0.118 0.000 1.073 64 L CA 1.411 56.198 54.840 -0.089 0.000 0.745 64 L CB -0.615 41.408 42.059 -0.060 0.000 0.894 64 L HN 0.188 nan 8.230 nan 0.000 0.432 65 I N -0.092 120.398 120.570 -0.134 0.000 2.133 65 I HA -0.341 3.827 4.170 -0.003 0.000 0.238 65 I C 2.608 178.571 176.117 -0.257 0.000 1.074 65 I CA 1.336 62.534 61.300 -0.170 0.000 1.342 65 I CB -0.257 37.654 38.000 -0.149 0.000 1.053 65 I HN 0.181 nan 8.210 nan 0.000 0.404 66 I N 0.882 121.265 120.570 -0.313 0.000 2.179 66 I HA -0.299 3.869 4.170 -0.003 0.000 0.242 66 I C 2.787 178.662 176.117 -0.403 0.000 1.088 66 I CA 1.894 62.898 61.300 -0.493 0.000 1.357 66 I CB -0.465 37.206 38.000 -0.548 0.000 1.051 66 I HN 0.347 nan 8.210 nan 0.000 0.409 67 S N -0.154 115.390 115.700 -0.260 0.000 2.419 67 S HA -0.234 4.234 4.470 -0.003 0.000 0.233 67 S C 1.829 176.344 174.600 -0.141 0.000 1.016 67 S CA 1.357 59.451 58.200 -0.178 0.000 0.974 67 S CB -0.349 62.772 63.200 -0.132 0.000 0.786 67 S HN 0.551 nan 8.310 nan 0.000 0.492 68 E N 0.993 121.102 120.200 -0.152 0.000 2.086 68 E HA 0.056 4.404 4.350 -0.003 0.000 0.190 68 E C 2.014 178.543 176.600 -0.119 0.000 0.975 68 E CA 0.619 56.944 56.400 -0.126 0.000 0.813 68 E CB -0.158 29.473 29.700 -0.116 0.000 0.768 68 E HN 0.557 nan 8.360 nan 0.000 0.457 69 L N 0.559 121.702 121.223 -0.134 0.000 2.056 69 L HA -0.117 4.221 4.340 -0.003 0.000 0.207 69 L C 2.869 179.854 176.870 0.193 0.000 1.078 69 L CA 1.136 55.975 54.840 -0.001 0.000 0.749 69 L CB -0.377 41.487 42.059 -0.325 0.000 0.901 69 L HN 0.124 nan 8.230 nan 0.000 0.433 70 R N 0.410 120.994 120.500 0.141 0.000 2.152 70 R HA -0.224 4.114 4.340 -0.003 0.000 0.232 70 R C 2.138 178.490 176.300 0.086 0.000 1.117 70 R CA 1.640 57.887 56.100 0.244 0.000 0.981 70 R CB 0.033 30.404 30.300 0.118 0.000 0.870 70 R HN 0.391 nan 8.270 nan 0.000 0.451 71 E N -0.046 120.142 120.200 -0.021 0.000 2.076 71 E HA -0.140 4.208 4.350 -0.003 0.000 0.190 71 E C 2.014 178.516 176.600 -0.162 0.000 0.979 71 E CA 0.814 57.169 56.400 -0.074 0.000 0.807 71 E CB 0.114 29.760 29.700 -0.090 0.000 0.761 71 E HN 0.203 nan 8.360 nan 0.000 0.454 72 R N -1.125 119.191 120.500 -0.307 0.000 2.119 72 R HA 0.036 4.374 4.340 -0.003 0.000 0.222 72 R C -0.016 175.735 176.300 -0.915 0.000 1.088 72 R CA 0.874 56.567 56.100 -0.678 0.000 0.984 72 R CB 0.191 29.892 30.300 -0.998 0.000 0.884 72 R HN 0.121 nan 8.270 nan 0.000 0.447 73 F N 0.298 120.206 119.950 -0.069 0.000 2.531 73 F HA 0.326 4.850 4.527 -0.004 0.000 0.333 73 F C -1.747 174.010 175.800 -0.072 0.000 1.292 73 F CA -2.133 55.736 58.000 -0.218 0.000 1.184 73 F CB 1.711 40.266 39.000 -0.741 0.000 1.426 73 F HN -0.132 nan 8.300 nan 0.000 0.559 74 P HA -0.130 nan 4.420 nan 0.000 0.236 74 P C 1.138 178.544 177.300 0.177 0.000 1.172 74 P CA 1.072 64.254 63.100 0.136 0.000 0.759 74 P CB 0.247 31.991 31.700 0.075 0.000 0.843 75 S N -2.911 112.929 115.700 0.234 0.000 2.502 75 S HA 0.043 4.511 4.470 -0.003 0.000 0.215 75 S C 0.815 175.610 174.600 0.326 0.000 1.009 75 S CA -0.381 57.974 58.200 0.257 0.000 0.908 75 S CB -0.845 62.512 63.200 0.262 0.000 0.801 75 S HN 0.086 nan 8.310 nan 0.000 0.505 76 H N 2.064 121.222 119.070 0.147 0.000 2.690 76 H HA 0.559 5.113 4.556 -0.003 0.000 0.365 76 H C 0.617 175.776 175.328 -0.282 0.000 1.142 76 H CA -0.168 55.888 56.048 0.013 0.000 1.417 76 H CB 0.359 30.264 29.762 0.237 0.000 1.446 76 H HN 0.117 nan 8.280 nan 0.000 0.599 77 R N 0.867 121.215 120.500 -0.254 0.000 2.758 77 R HA 0.446 4.784 4.340 -0.003 0.000 0.265 77 R C -0.943 175.023 176.300 -0.557 0.000 1.016 77 R CA -0.728 55.182 56.100 -0.318 0.000 1.040 77 R CB 0.941 31.171 30.300 -0.117 0.000 1.152 77 R HN 0.424 nan 8.270 nan 0.000 0.503 78 F N 0.806 120.864 119.950 0.181 0.000 2.556 78 F HA 0.505 5.030 4.527 -0.003 0.000 0.314 78 F C 0.184 176.057 175.800 0.123 0.000 1.106 78 F CA -0.609 57.499 58.000 0.179 0.000 0.911 78 F CB 1.510 40.588 39.000 0.130 0.000 1.190 78 F HN 0.157 nan 8.300 nan 0.000 0.448 79 I N 3.312 124.077 120.570 0.325 0.000 2.428 79 I HA 0.677 4.845 4.170 -0.003 0.000 0.279 79 I C -0.312 175.961 176.117 0.260 0.000 1.040 79 I CA -0.224 61.239 61.300 0.271 0.000 1.171 79 I CB 0.674 38.823 38.000 0.250 0.000 1.312 79 I HN 0.724 nan 8.210 nan 0.000 0.470 80 A N 5.102 127.966 122.820 0.074 0.000 2.524 80 A HA 0.559 4.877 4.320 -0.003 0.000 0.286 80 A C 0.835 177.979 177.584 -0.734 0.000 1.203 80 A CA -0.588 51.240 52.037 -0.349 0.000 0.736 80 A CB 1.127 19.960 19.000 -0.278 0.000 1.322 80 A HN 0.624 nan 8.150 nan 0.000 0.424 81 E N -0.064 119.360 120.200 -1.292 0.000 2.106 81 E HA -0.176 4.172 4.350 -0.003 0.000 0.192 81 E C 0.499 176.840 176.600 -0.432 0.000 0.984 81 E CA 1.517 57.271 56.400 -1.077 0.000 0.806 81 E CB -0.009 29.110 29.700 -0.969 0.000 0.750 81 E HN 0.641 nan 8.360 nan 0.000 0.458 82 E N 0.059 120.043 120.200 -0.359 0.000 2.335 82 E HA 0.177 4.525 4.350 -0.003 0.000 0.191 82 E C 0.483 176.994 176.600 -0.149 0.000 1.077 82 E CA 0.282 56.544 56.400 -0.229 0.000 1.010 82 E CB 0.363 29.915 29.700 -0.246 0.000 1.141 82 E HN 0.354 nan 8.360 nan 0.000 0.452 83 A N -0.410 122.347 122.820 -0.105 0.000 1.921 83 A HA 0.428 4.746 4.320 -0.003 0.000 0.202 83 A C 2.020 179.611 177.584 0.011 0.000 1.721 83 A CA 0.423 52.447 52.037 -0.022 0.000 1.025 83 A CB -0.570 18.453 19.000 0.037 0.000 1.060 83 A HN 0.259 nan 8.150 nan 0.000 0.535 84 A N 0.579 123.420 122.820 0.035 0.000 2.287 84 A HA -0.019 4.299 4.320 -0.003 0.000 0.221 84 A C 2.126 179.741 177.584 0.050 0.000 1.184 84 A CA 2.121 54.208 52.037 0.082 0.000 0.679 84 A CB -1.099 17.995 19.000 0.157 0.000 0.802 84 A HN 1.497 nan 8.150 nan 0.000 0.493 85 A N 0.338 123.168 122.820 0.015 0.000 2.117 85 A HA -0.198 4.120 4.320 -0.003 0.000 0.224 85 A C 2.184 179.782 177.584 0.024 0.000 1.167 85 A CA 2.095 54.138 52.037 0.010 0.000 0.664 85 A CB -1.229 17.766 19.000 -0.008 0.000 0.811 85 A HN 1.521 nan 8.150 nan 0.000 0.470 86 S N -1.110 114.611 115.700 0.034 0.000 2.776 86 S HA 0.306 4.774 4.470 -0.003 0.000 0.242 86 S C 1.423 176.047 174.600 0.040 0.000 0.977 86 S CA 1.043 59.265 58.200 0.037 0.000 0.985 86 S CB -1.385 61.842 63.200 0.044 0.000 0.782 86 S HN 2.132 nan 8.310 nan 0.000 0.542 87 G N 1.242 110.067 108.800 0.041 0.000 2.779 87 G HA2 -0.115 3.843 3.960 -0.003 0.000 0.284 87 G HA3 -0.115 3.843 3.960 -0.003 0.000 0.284 87 G C 0.233 175.167 174.900 0.056 0.000 1.326 87 G CA 0.045 45.171 45.100 0.043 0.000 0.983 87 G HN 1.644 nan 8.290 nan 0.000 0.555 88 A N 0.586 123.437 122.820 0.052 0.000 2.293 88 A HA 0.847 5.165 4.320 -0.003 0.000 0.302 88 A C 0.248 177.871 177.584 0.066 0.000 1.119 88 A CA 1.327 53.399 52.037 0.058 0.000 0.823 88 A CB 1.168 20.195 19.000 0.045 0.000 1.097 88 A HN 1.436 nan 8.150 nan 0.000 0.491 89 K N -1.234 119.212 120.400 0.076 0.000 2.315 89 K HA 0.645 4.964 4.320 -0.003 0.000 0.264 89 K C -0.268 176.378 176.600 0.077 0.000 0.928 89 K CA 0.040 56.381 56.287 0.090 0.000 0.768 89 K CB -0.147 32.436 32.500 0.138 0.000 1.477 89 K HN 0.948 nan 8.250 nan 0.000 0.363 90 c N 0.190 118.851 118.600 0.103 0.000 4.603 90 c HA -0.066 4.502 4.570 -0.003 0.000 0.286 90 c C -0.327 173.784 174.090 0.035 0.000 1.236 90 c CA -0.083 56.288 56.329 0.069 0.000 2.097 90 c CB -2.265 40.248 42.510 0.004 0.000 1.271 90 c HN 0.390 nan 8.230 nan 0.000 0.745 91 V N 1.840 121.779 119.914 0.041 0.000 2.320 91 V HA 0.324 4.442 4.120 -0.003 0.000 0.265 91 V C 0.219 176.313 176.094 0.000 0.000 1.048 91 V CA -0.096 62.214 62.300 0.017 0.000 0.865 91 V CB 1.181 33.019 31.823 0.025 0.000 1.043 91 V HN 0.379 nan 8.190 nan 0.000 0.474 92 L N 7.282 128.487 121.223 -0.030 0.000 2.295 92 L HA 0.406 4.744 4.340 -0.003 0.000 0.288 92 L C 1.073 177.887 176.870 -0.093 0.000 1.079 92 L CA 0.680 55.476 54.840 -0.073 0.000 0.830 92 L CB 0.954 42.949 42.059 -0.106 0.000 1.200 92 L HN 0.875 nan 8.230 nan 0.000 0.438 93 T N 0.832 115.338 114.554 -0.079 0.000 3.332 93 T HA 0.123 4.471 4.350 -0.003 0.000 0.367 93 T C 1.058 175.681 174.700 -0.129 0.000 1.244 93 T CA 0.174 62.249 62.100 -0.042 0.000 0.977 93 T CB 0.102 68.968 68.868 -0.005 0.000 1.784 93 T HN 0.618 nan 8.240 nan 0.000 0.553 94 H N -0.383 118.630 119.070 -0.096 0.000 2.705 94 H HA 0.308 4.862 4.556 -0.003 0.000 0.269 94 H C 0.974 176.215 175.328 -0.146 0.000 0.998 94 H CA 0.120 56.101 56.048 -0.111 0.000 1.193 94 H CB 0.301 30.016 29.762 -0.079 0.000 1.485 94 H HN 0.668 nan 8.280 nan 0.000 0.521 95 S N 2.122 117.784 115.700 -0.063 0.000 2.645 95 S HA 0.237 4.705 4.470 -0.003 0.000 0.266 95 S C -2.536 171.883 174.600 -0.301 0.000 1.258 95 S CA -1.555 56.566 58.200 -0.133 0.000 0.990 95 S CB 1.383 64.533 63.200 -0.083 0.000 0.967 95 S HN 0.034 nan 8.310 nan 0.000 0.556 96 P HA 0.153 nan 4.420 nan 0.000 0.261 96 P C -0.772 176.104 177.300 -0.708 0.000 1.203 96 P CA 0.218 62.863 63.100 -0.758 0.000 0.767 96 P CB -0.007 31.177 31.700 -0.860 0.000 0.785 97 T N 3.956 118.012 114.554 -0.830 0.000 2.861 97 T HA 0.359 4.707 4.350 -0.003 0.000 0.287 97 T C -0.917 173.548 174.700 -0.392 0.000 1.003 97 T CA -0.221 61.595 62.100 -0.473 0.000 0.977 97 T CB 0.809 69.492 68.868 -0.308 0.000 0.996 97 T HN 0.257 nan 8.240 nan 0.000 0.448 98 W N 3.394 124.662 121.300 -0.053 0.000 2.349 98 W HA 0.554 5.212 4.660 -0.003 0.000 0.309 98 W C -0.488 176.147 176.519 0.194 0.000 1.083 98 W CA -0.992 56.473 57.345 0.201 0.000 1.224 98 W CB 0.683 30.415 29.460 0.453 0.000 1.256 98 W HN 0.320 nan 8.180 nan 0.000 0.461 99 I N 6.394 127.164 120.570 0.334 0.000 2.304 99 I HA 0.311 4.479 4.170 -0.003 0.000 0.291 99 I C -0.183 176.119 176.117 0.309 0.000 1.018 99 I CA -1.199 60.276 61.300 0.291 0.000 1.260 99 I CB -0.108 38.013 38.000 0.200 0.000 1.390 99 I HN 0.228 nan 8.210 nan 0.000 0.475 100 I N 5.019 125.744 120.570 0.257 0.000 2.646 100 I HA 0.405 4.573 4.170 -0.003 0.000 0.299 100 I C -0.289 175.837 176.117 0.014 0.000 1.036 100 I CA -0.513 60.874 61.300 0.145 0.000 1.074 100 I CB 2.166 40.199 38.000 0.055 0.000 1.258 100 I HN 0.418 nan 8.210 nan 0.000 0.430 101 D N 7.077 127.505 120.400 0.046 0.000 2.375 101 D HA 0.336 4.974 4.640 -0.003 0.000 0.259 101 D C -1.768 174.526 176.300 -0.011 0.000 1.235 101 D CA -1.839 52.155 54.000 -0.009 0.000 0.924 101 D CB 2.153 43.086 40.800 0.221 0.000 1.143 101 D HN 0.123 nan 8.370 nan 0.000 0.529 102 P HA -0.081 nan 4.420 nan 0.000 0.216 102 P C 0.239 177.528 177.300 -0.018 0.000 1.150 102 P CA 0.932 64.002 63.100 -0.051 0.000 0.843 102 P CB 0.748 32.392 31.700 -0.093 0.000 0.787 103 I N -0.554 120.001 120.570 -0.026 0.000 2.563 103 I HA 0.270 4.438 4.170 -0.003 0.000 0.285 103 I C -0.927 175.210 176.117 0.032 0.000 1.123 103 I CA -0.823 60.471 61.300 -0.009 0.000 1.059 103 I CB 2.055 39.993 38.000 -0.103 0.000 1.229 103 I HN -0.243 nan 8.210 nan 0.000 0.442 104 D N 4.883 125.321 120.400 0.063 0.000 2.233 104 D HA 0.595 5.233 4.640 -0.003 0.000 0.240 104 D C 0.719 177.061 176.300 0.070 0.000 1.074 104 D CA 0.443 54.494 54.000 0.084 0.000 0.838 104 D CB 1.553 42.400 40.800 0.078 0.000 1.124 104 D HN 0.825 nan 8.370 nan 0.000 0.475 105 G N 2.737 111.587 108.800 0.083 0.000 2.215 105 G HA2 -0.256 3.702 3.960 -0.003 0.000 0.198 105 G HA3 -0.256 3.702 3.960 -0.003 0.000 0.198 105 G C 0.960 175.948 174.900 0.146 0.000 1.047 105 G CA 0.466 45.625 45.100 0.098 0.000 0.747 105 G HN 0.700 nan 8.290 nan 0.000 0.495 106 T N -3.505 111.114 114.554 0.110 0.000 2.915 106 T HA -0.123 4.225 4.350 -0.003 0.000 0.269 106 T C 2.551 177.363 174.700 0.186 0.000 1.071 106 T CA 2.263 64.426 62.100 0.105 0.000 1.132 106 T CB -0.325 68.547 68.868 0.006 0.000 0.878 106 T HN 1.156 nan 8.240 nan 0.000 0.479 107 C N 2.079 121.464 119.300 0.143 0.000 2.476 107 C HA 0.009 4.467 4.460 -0.003 0.000 0.278 107 C C 2.670 177.793 174.990 0.223 0.000 1.274 107 C CA 0.907 60.021 59.018 0.160 0.000 1.713 107 C CB -1.641 26.122 27.740 0.038 0.000 2.039 107 C HN 0.540 nan 8.230 nan 0.000 0.484 108 N N 0.300 119.098 118.700 0.164 0.000 2.104 108 N HA -0.150 4.588 4.740 -0.003 0.000 0.190 108 N C 1.527 177.226 175.510 0.315 0.000 1.024 108 N CA 1.755 54.948 53.050 0.238 0.000 0.853 108 N CB -0.910 37.758 38.487 0.302 0.000 1.008 108 N HN 0.724 nan 8.380 nan 0.000 0.424 109 F N 1.830 121.864 119.950 0.140 0.000 2.065 109 F HA -0.244 4.283 4.527 0.000 0.000 0.298 109 F C 2.246 178.115 175.800 0.115 0.000 1.112 109 F CA 1.201 59.266 58.000 0.107 0.000 1.212 109 F CB -0.353 38.688 39.000 0.068 0.000 0.975 109 F HN -0.210 nan 8.300 nan 0.000 0.476 110 V N 0.295 120.487 119.914 0.463 0.000 2.282 110 V HA -0.381 3.737 4.120 -0.003 0.000 0.249 110 V C 1.989 178.142 176.094 0.098 0.000 1.057 110 V CA 2.468 64.931 62.300 0.273 0.000 1.032 110 V CB -0.945 31.009 31.823 0.219 0.000 0.645 110 V HN 0.491 nan 8.190 nan 0.000 0.447 111 H N -0.093 119.030 119.070 0.089 0.000 2.539 111 H HA 0.175 4.728 4.556 -0.004 0.000 0.269 111 H C 0.576 175.947 175.328 0.071 0.000 0.980 111 H CA -0.133 55.959 56.048 0.074 0.000 1.152 111 H CB 0.290 30.104 29.762 0.087 0.000 1.407 111 H HN 0.260 nan 8.280 nan 0.000 0.564 112 R N -0.592 119.984 120.500 0.127 0.000 3.776 112 R HA -0.192 4.146 4.340 -0.003 0.000 0.312 112 R C -0.451 175.908 176.300 0.099 0.000 1.181 112 R CA 0.237 56.350 56.100 0.022 0.000 0.836 112 R CB -3.081 27.207 30.300 -0.019 0.000 1.324 112 R HN 0.301 nan 8.270 nan 0.000 0.501 113 F N 4.390 124.365 119.950 0.041 0.000 2.466 113 F HA 0.194 4.721 4.527 -0.000 0.000 0.363 113 F C -0.927 174.891 175.800 0.029 0.000 1.109 113 F CA -2.098 55.922 58.000 0.033 0.000 1.161 113 F CB 0.736 39.750 39.000 0.022 0.000 1.117 113 F HN -0.119 nan 8.300 nan 0.000 0.539 114 P HA -0.108 nan 4.420 nan 0.000 0.261 114 P C -0.764 176.531 177.300 -0.009 0.000 1.463 114 P CA 0.557 63.582 63.100 -0.126 0.000 0.834 114 P CB -0.497 31.100 31.700 -0.171 0.000 1.715 115 T N -0.342 114.248 114.554 0.059 0.000 3.298 115 T HA 0.309 4.657 4.350 -0.003 0.000 0.318 115 T C -0.390 174.306 174.700 -0.006 0.000 1.165 115 T CA -0.473 61.638 62.100 0.018 0.000 1.557 115 T CB 0.766 69.719 68.868 0.142 0.000 0.898 115 T HN 0.079 nan 8.240 nan 0.000 0.585 116 V N 0.209 120.086 119.914 -0.062 0.000 2.876 116 V HA 1.061 5.179 4.120 -0.003 0.000 0.312 116 V C -1.104 174.947 176.094 -0.071 0.000 1.085 116 V CA -0.745 61.562 62.300 0.011 0.000 0.945 116 V CB 1.761 33.691 31.823 0.180 0.000 1.017 116 V HN 0.792 nan 8.190 nan 0.000 0.428 117 A N 3.817 126.622 122.820 -0.025 0.000 2.532 117 A HA 0.980 5.298 4.320 -0.003 0.000 0.290 117 A C -1.102 176.524 177.584 0.069 0.000 1.143 117 A CA -0.658 51.373 52.037 -0.010 0.000 0.728 117 A CB 2.114 21.078 19.000 -0.060 0.000 1.317 117 A HN 1.560 nan 8.150 nan 0.000 0.414 118 V N 0.231 120.220 119.914 0.124 0.000 2.769 118 V HA 0.815 4.933 4.120 -0.003 0.000 0.312 118 V C -0.005 176.170 176.094 0.135 0.000 1.061 118 V CA -0.431 61.946 62.300 0.129 0.000 0.931 118 V CB 1.845 33.765 31.823 0.161 0.000 1.010 118 V HN 0.994 nan 8.190 nan 0.000 0.433 119 S N 3.935 119.709 115.700 0.122 0.000 2.619 119 S HA 0.751 5.219 4.470 -0.003 0.000 0.280 119 S C -1.258 173.438 174.600 0.160 0.000 1.150 119 S CA -0.484 57.798 58.200 0.137 0.000 0.978 119 S CB 0.863 64.138 63.200 0.125 0.000 1.041 119 S HN 0.564 nan 8.310 nan 0.000 0.485 120 I N 4.224 124.907 120.570 0.189 0.000 2.493 120 I HA 0.440 4.608 4.170 -0.003 0.000 0.279 120 I C 0.612 176.883 176.117 0.257 0.000 1.045 120 I CA -0.752 60.704 61.300 0.259 0.000 1.106 120 I CB 1.599 39.779 38.000 0.300 0.000 1.216 120 I HN 0.705 nan 8.210 nan 0.000 0.459 121 G N 4.633 113.554 108.800 0.202 0.000 2.437 121 G HA2 0.667 4.625 3.960 -0.003 0.000 0.319 121 G HA3 0.667 4.625 3.960 -0.003 0.000 0.319 121 G C -1.632 173.227 174.900 -0.068 0.000 1.158 121 G CA -0.294 44.834 45.100 0.046 0.000 0.899 121 G HN 0.362 nan 8.290 nan 0.000 0.502 122 F N 1.082 120.638 119.950 -0.657 0.000 2.557 122 F HA 0.689 5.214 4.527 -0.003 0.000 0.316 122 F C -0.063 175.363 175.800 -0.623 0.000 1.141 122 F CA -1.018 56.416 58.000 -0.943 0.000 0.922 122 F CB 1.841 39.683 39.000 -1.931 0.000 1.194 122 F HN 0.724 nan 8.300 nan 0.000 0.443 123 A N 4.443 126.660 122.820 -1.005 0.000 2.356 123 A HA 0.925 5.243 4.320 -0.003 0.000 0.323 123 A C -1.736 175.289 177.584 -0.930 0.000 1.119 123 A CA -0.805 50.794 52.037 -0.729 0.000 0.790 123 A CB 1.891 20.618 19.000 -0.456 0.000 1.273 123 A HN 1.001 nan 8.150 nan 0.000 0.452 124 V N 1.537 121.120 119.914 -0.552 0.000 3.000 124 V HA 0.595 4.713 4.120 -0.003 0.000 0.300 124 V C -0.128 175.819 176.094 -0.245 0.000 1.251 124 V CA -0.511 61.532 62.300 -0.429 0.000 0.972 124 V CB 1.663 33.283 31.823 -0.338 0.000 1.065 124 V HN 1.064 nan 8.190 nan 0.000 0.431 125 R N 3.717 124.108 120.500 -0.181 0.000 3.641 125 R HA -0.211 4.127 4.340 -0.003 0.000 0.286 125 R C 0.649 176.783 176.300 -0.276 0.000 1.153 125 R CA 1.132 57.186 56.100 -0.077 0.000 0.775 125 R CB -1.728 28.562 30.300 -0.018 0.000 1.215 125 R HN 0.978 nan 8.270 nan 0.000 0.474 126 Q N -0.948 118.593 119.800 -0.431 0.000 2.494 126 Q HA -0.237 4.101 4.340 -0.003 0.000 0.272 126 Q C -1.088 174.736 176.000 -0.294 0.000 1.145 126 Q CA 1.758 57.270 55.803 -0.484 0.000 0.943 126 Q CB -0.313 27.900 28.738 -0.876 0.000 1.338 126 Q HN 0.571 nan 8.270 nan 0.000 0.492 127 E N 0.096 120.152 120.200 -0.239 0.000 2.317 127 E HA 0.349 4.697 4.350 -0.003 0.000 0.270 127 E C -0.604 175.891 176.600 -0.174 0.000 0.885 127 E CA -0.987 55.315 56.400 -0.163 0.000 0.760 127 E CB 1.310 30.950 29.700 -0.101 0.000 1.227 127 E HN 0.222 nan 8.360 nan 0.000 0.434 128 L N 2.595 123.742 121.223 -0.126 0.000 2.433 128 L HA 0.044 4.382 4.340 -0.003 0.000 0.275 128 L C 1.405 178.235 176.870 -0.066 0.000 1.128 128 L CA 0.103 54.870 54.840 -0.122 0.000 0.875 128 L CB 0.159 42.173 42.059 -0.076 0.000 1.171 128 L HN 0.608 nan 8.230 nan 0.000 0.463 129 E N 4.155 124.303 120.200 -0.088 0.000 2.038 129 E HA 0.047 4.395 4.350 -0.003 0.000 0.190 129 E C -0.266 176.460 176.600 0.210 0.000 0.967 129 E CA 0.979 57.427 56.400 0.079 0.000 0.816 129 E CB 0.310 30.114 29.700 0.172 0.000 0.784 129 E HN 0.395 nan 8.360 nan 0.000 0.456 130 F N -2.080 117.960 119.950 0.151 0.000 2.601 130 F HA 0.811 5.336 4.527 -0.003 0.000 0.309 130 F C -0.072 175.824 175.800 0.160 0.000 1.089 130 F CA -1.036 57.071 58.000 0.177 0.000 0.940 130 F CB 1.409 40.594 39.000 0.310 0.000 1.273 130 F HN -0.025 nan 8.300 nan 0.000 0.450 131 G N 0.808 109.856 108.800 0.412 0.000 2.448 131 G HA2 0.644 4.602 3.960 -0.003 0.000 0.324 131 G HA3 0.644 4.602 3.960 -0.003 0.000 0.324 131 G C -2.043 173.049 174.900 0.319 0.000 1.203 131 G CA -1.274 43.993 45.100 0.278 0.000 0.954 131 G HN 0.861 nan 8.290 nan 0.000 0.480 132 V N 2.529 122.588 119.914 0.242 0.000 2.568 132 V HA 0.316 4.435 4.120 -0.003 0.000 0.276 132 V C -0.524 175.682 176.094 0.186 0.000 1.002 132 V CA -0.403 62.005 62.300 0.181 0.000 0.879 132 V CB 0.854 32.715 31.823 0.063 0.000 1.040 132 V HN 0.665 nan 8.190 nan 0.000 0.457 133 I N 4.270 124.972 120.570 0.221 0.000 2.404 133 I HA 0.484 4.652 4.170 -0.003 0.000 0.293 133 I C -0.918 175.419 176.117 0.366 0.000 0.992 133 I CA -0.750 60.677 61.300 0.212 0.000 1.149 133 I CB 1.844 39.888 38.000 0.074 0.000 1.315 133 I HN 0.609 nan 8.210 nan 0.000 0.446 134 Y N 5.367 125.765 120.300 0.163 0.000 2.328 134 Y HA 0.321 4.868 4.550 -0.005 0.000 0.337 134 Y C -0.120 175.903 175.900 0.204 0.000 0.966 134 Y CA -0.810 57.405 58.100 0.191 0.000 1.136 134 Y CB 0.937 39.470 38.460 0.122 0.000 1.170 134 Y HN 0.569 nan 8.280 nan 0.000 0.470 135 H N 6.299 125.238 119.070 -0.219 0.000 3.067 135 H HA 0.127 4.682 4.556 -0.003 0.000 0.265 135 H C 0.670 175.606 175.328 -0.654 0.000 1.234 135 H CA -0.349 55.542 56.048 -0.262 0.000 1.452 135 H CB 0.311 30.043 29.762 -0.050 0.000 1.527 135 H HN 1.048 nan 8.280 nan 0.000 0.486 136 C N 2.315 121.415 119.300 -0.333 0.000 2.336 136 C HA -0.273 4.185 4.460 -0.003 0.000 0.275 136 C C 2.906 177.821 174.990 -0.125 0.000 1.175 136 C CA 1.839 60.694 59.018 -0.272 0.000 1.771 136 C CB -1.091 26.648 27.740 -0.003 0.000 2.030 136 C HN 0.987 nan 8.230 nan 0.000 0.442 137 T N -0.553 114.026 114.554 0.042 0.000 2.737 137 T HA -0.155 4.194 4.350 -0.003 0.000 0.265 137 T C 1.328 175.988 174.700 -0.067 0.000 1.038 137 T CA 1.520 63.628 62.100 0.013 0.000 1.144 137 T CB -0.532 68.357 68.868 0.036 0.000 0.866 137 T HN 0.649 nan 8.240 nan 0.000 0.434 138 E N 1.199 121.294 120.200 -0.175 0.000 2.512 138 E HA 0.046 4.394 4.350 -0.003 0.000 0.195 138 E C 0.026 176.497 176.600 -0.214 0.000 1.083 138 E CA -0.115 56.093 56.400 -0.319 0.000 0.873 138 E CB -0.262 29.007 29.700 -0.719 0.000 0.897 138 E HN 0.592 nan 8.360 nan 0.000 0.514 139 E N 0.865 120.958 120.200 -0.178 0.000 2.494 139 E HA -0.249 4.099 4.350 -0.003 0.000 0.249 139 E C -0.531 176.084 176.600 0.025 0.000 1.184 139 E CA 0.311 56.678 56.400 -0.054 0.000 0.727 139 E CB -0.670 29.076 29.700 0.078 0.000 1.281 139 E HN 0.199 nan 8.360 nan 0.000 0.405 140 R N 1.187 121.635 120.500 -0.087 0.000 2.234 140 R HA 0.245 4.583 4.340 -0.003 0.000 0.324 140 R C 0.092 176.470 176.300 0.131 0.000 1.054 140 R CA -0.425 55.645 56.100 -0.051 0.000 0.912 140 R CB 0.878 31.138 30.300 -0.067 0.000 1.030 140 R HN 0.091 nan 8.270 nan 0.000 0.455 141 L N 5.690 126.984 121.223 0.118 0.000 2.283 141 L HA 0.353 4.692 4.340 -0.003 0.000 0.281 141 L C -1.268 175.657 176.870 0.091 0.000 1.033 141 L CA -0.698 54.306 54.840 0.273 0.000 0.848 141 L CB 0.221 42.401 42.059 0.201 0.000 1.226 141 L HN 0.504 nan 8.230 nan 0.000 0.429 142 Y N 2.791 123.207 120.300 0.194 0.000 2.308 142 Y HA 0.565 5.113 4.550 -0.003 0.000 0.329 142 Y C 1.004 177.006 175.900 0.171 0.000 1.111 142 Y CA -0.402 57.794 58.100 0.160 0.000 1.179 142 Y CB 1.763 40.289 38.460 0.111 0.000 1.201 142 Y HN 0.601 nan 8.280 nan 0.000 0.483 143 T N -0.439 114.331 114.554 0.360 0.000 2.900 143 T HA 0.883 5.231 4.350 -0.003 0.000 0.303 143 T C -0.471 174.438 174.700 0.348 0.000 1.142 143 T CA -0.845 61.470 62.100 0.358 0.000 1.007 143 T CB 1.849 70.980 68.868 0.438 0.000 1.156 143 T HN 0.944 nan 8.240 nan 0.000 0.490 144 G N 1.017 110.028 108.800 0.352 0.000 2.696 144 G HA2 0.718 4.676 3.960 -0.003 0.000 0.295 144 G HA3 0.718 4.676 3.960 -0.003 0.000 0.295 144 G C -1.618 173.453 174.900 0.285 0.000 1.398 144 G CA -1.104 44.142 45.100 0.243 0.000 0.920 144 G HN 0.803 nan 8.290 nan 0.000 0.492 145 R N 0.716 121.302 120.500 0.142 0.000 2.522 145 R HA 0.303 4.641 4.340 -0.003 0.000 0.283 145 R C -0.170 176.129 176.300 -0.002 0.000 1.074 145 R CA -1.025 55.108 56.100 0.056 0.000 0.925 145 R CB 2.562 32.741 30.300 -0.201 0.000 1.205 145 R HN 0.635 nan 8.270 nan 0.000 0.436 146 R N 1.307 121.828 120.500 0.036 0.000 2.526 146 R HA -0.129 4.209 4.340 -0.003 0.000 0.319 146 R C 0.761 177.071 176.300 0.018 0.000 0.888 146 R CA 2.105 58.230 56.100 0.042 0.000 1.127 146 R CB -0.069 30.286 30.300 0.092 0.000 0.888 146 R HN 0.968 nan 8.270 nan 0.000 0.410 147 G N 4.348 113.162 108.800 0.022 0.000 2.196 147 G HA2 -0.325 3.633 3.960 -0.003 0.000 0.268 147 G HA3 -0.325 3.633 3.960 -0.003 0.000 0.268 147 G C 0.649 175.554 174.900 0.008 0.000 0.975 147 G CA 0.552 45.668 45.100 0.027 0.000 0.648 147 G HN 0.657 nan 8.290 nan 0.000 0.538 148 R N 0.642 121.125 120.500 -0.028 0.000 2.507 148 R HA 0.453 4.792 4.340 -0.003 0.000 0.298 148 R C 1.255 177.608 176.300 0.088 0.000 0.999 148 R CA 0.574 56.666 56.100 -0.013 0.000 1.082 148 R CB -0.072 30.139 30.300 -0.147 0.000 1.246 148 R HN 1.597 nan 8.270 nan 0.000 0.553 149 G N 0.838 109.638 108.800 -0.000 0.000 2.787 149 G HA2 -0.130 3.828 3.960 -0.003 0.000 0.685 149 G HA3 -0.130 3.828 3.960 -0.003 0.000 0.685 149 G C -0.825 173.862 174.900 -0.355 0.000 1.437 149 G CA -0.431 44.565 45.100 -0.172 0.000 0.872 149 G HN 0.417 nan 8.290 nan 0.000 0.566 150 A N 0.216 122.635 122.820 -0.668 0.000 2.330 150 A HA 0.983 5.302 4.320 -0.003 0.000 0.327 150 A C -0.559 176.476 177.584 -0.915 0.000 1.155 150 A CA -0.404 51.334 52.037 -0.499 0.000 0.803 150 A CB 0.948 19.835 19.000 -0.188 0.000 1.208 150 A HN 1.392 nan 8.150 nan 0.000 0.477 151 F N -0.151 119.856 119.950 0.094 0.000 2.650 151 F HA 0.686 5.210 4.527 -0.004 0.000 0.320 151 F C -0.081 175.747 175.800 0.045 0.000 1.091 151 F CA -0.781 57.257 58.000 0.063 0.000 0.962 151 F CB 2.105 41.126 39.000 0.036 0.000 1.363 151 F HN 0.635 nan 8.300 nan 0.000 0.482 152 C N 2.753 122.147 119.300 0.157 0.000 2.620 152 C HA 0.464 4.922 4.460 -0.003 0.000 0.356 152 C C -0.459 174.491 174.990 -0.065 0.000 1.082 152 C CA -0.888 58.052 59.018 -0.131 0.000 1.293 152 C CB -0.851 26.665 27.740 -0.374 0.000 1.836 152 C HN 0.826 nan 8.230 nan 0.000 0.453 153 N N 3.562 122.229 118.700 -0.054 0.000 2.714 153 N HA -0.193 4.546 4.740 -0.003 0.000 0.252 153 N C 1.074 176.584 175.510 -0.000 0.000 1.014 153 N CA 2.230 55.267 53.050 -0.021 0.000 0.735 153 N CB -1.019 37.443 38.487 -0.042 0.000 0.924 153 N HN 1.803 nan 8.380 nan 0.000 0.540 154 G N -1.346 107.463 108.800 0.015 0.000 2.420 154 G HA2 -0.341 3.617 3.960 -0.003 0.000 0.221 154 G HA3 -0.341 3.617 3.960 -0.003 0.000 0.221 154 G C -0.075 174.867 174.900 0.071 0.000 1.117 154 G CA 0.360 45.453 45.100 -0.012 0.000 0.657 154 G HN 0.467 nan 8.290 nan 0.000 0.512 155 Q N 1.605 121.464 119.800 0.100 0.000 2.300 155 Q HA 0.283 4.621 4.340 -0.003 0.000 0.280 155 Q C 0.810 176.982 176.000 0.287 0.000 1.033 155 Q CA 0.044 55.930 55.803 0.139 0.000 0.903 155 Q CB 0.716 29.498 28.738 0.073 0.000 1.195 155 Q HN 0.668 nan 8.270 nan 0.000 0.386 156 R N 3.104 123.791 120.500 0.311 0.000 2.438 156 R HA 0.203 4.541 4.340 -0.003 0.000 0.287 156 R C -0.723 175.575 176.300 -0.003 0.000 1.077 156 R CA -0.557 55.682 56.100 0.231 0.000 1.034 156 R CB 0.396 30.830 30.300 0.224 0.000 0.993 156 R HN 0.288 nan 8.270 nan 0.000 0.459 157 L N 3.377 124.505 121.223 -0.157 0.000 2.379 157 L HA 0.545 4.883 4.340 -0.003 0.000 0.269 157 L C -0.134 176.686 176.870 -0.084 0.000 1.084 157 L CA -0.135 54.665 54.840 -0.067 0.000 0.802 157 L CB 1.236 43.283 42.059 -0.019 0.000 1.175 157 L HN 0.627 nan 8.230 nan 0.000 0.448 158 R N 0.484 120.972 120.500 -0.021 0.000 2.536 158 R HA 0.571 4.909 4.340 -0.003 0.000 0.269 158 R C -1.364 174.943 176.300 0.011 0.000 1.113 158 R CA -0.626 55.464 56.100 -0.017 0.000 0.948 158 R CB 1.375 31.666 30.300 -0.013 0.000 1.237 158 R HN 0.442 nan 8.270 nan 0.000 0.441 159 V N 1.873 121.793 119.914 0.010 0.000 3.051 159 V HA 0.267 4.385 4.120 -0.003 0.000 0.306 159 V C 1.279 177.388 176.094 0.025 0.000 1.083 159 V CA 0.630 62.945 62.300 0.024 0.000 1.104 159 V CB 1.451 33.286 31.823 0.021 0.000 1.027 159 V HN 0.984 nan 8.190 nan 0.000 0.483 160 S N 1.412 117.132 115.700 0.033 0.000 2.368 160 S HA 0.046 4.514 4.470 -0.003 0.000 0.225 160 S C 1.763 176.377 174.600 0.023 0.000 1.030 160 S CA 1.248 59.466 58.200 0.030 0.000 0.999 160 S CB -1.149 62.073 63.200 0.037 0.000 0.844 160 S HN 2.845 nan 8.310 nan 0.000 0.459 161 G N 0.916 109.730 108.800 0.022 0.000 2.176 161 G HA2 -0.226 3.733 3.960 -0.003 0.000 0.252 161 G HA3 -0.226 3.733 3.960 -0.003 0.000 0.252 161 G C -0.177 174.733 174.900 0.016 0.000 1.024 161 G CA 0.305 45.414 45.100 0.016 0.000 0.755 161 G HN 0.638 nan 8.290 nan 0.000 0.507 162 E N -0.320 119.892 120.200 0.021 0.000 2.366 162 E HA 0.560 4.908 4.350 -0.003 0.000 0.266 162 E C 1.015 177.625 176.600 0.016 0.000 1.051 162 E CA 0.390 56.801 56.400 0.019 0.000 0.884 162 E CB 1.293 31.009 29.700 0.028 0.000 1.006 162 E HN 0.165 nan 8.360 nan 0.000 0.417 163 T N 1.593 116.153 114.554 0.010 0.000 3.041 163 T HA 0.058 4.407 4.350 -0.003 0.000 0.276 163 T C -0.702 174.000 174.700 0.003 0.000 0.948 163 T CA -0.218 61.886 62.100 0.006 0.000 0.885 163 T CB 0.179 69.049 68.868 0.002 0.000 1.175 163 T HN 0.292 nan 8.240 nan 0.000 0.529 164 D N 1.559 121.959 120.400 0.001 0.000 2.373 164 D HA 0.234 4.872 4.640 -0.003 0.000 0.227 164 D C 1.151 177.454 176.300 0.005 0.000 1.091 164 D CA -0.461 53.537 54.000 -0.004 0.000 0.840 164 D CB 0.782 41.575 40.800 -0.012 0.000 1.060 164 D HN 0.144 nan 8.370 nan 0.000 0.502 165 L N 3.066 124.291 121.223 0.004 0.000 2.661 165 L HA -0.152 4.186 4.340 -0.003 0.000 0.236 165 L C 1.584 178.468 176.870 0.024 0.000 1.176 165 L CA 1.086 55.934 54.840 0.013 0.000 0.836 165 L CB -0.173 41.885 42.059 -0.003 0.000 0.960 165 L HN 0.444 nan 8.230 nan 0.000 0.455 166 S N -1.872 113.836 115.700 0.013 0.000 2.524 166 S HA -0.004 4.464 4.470 -0.003 0.000 0.216 166 S C 1.405 176.014 174.600 0.015 0.000 0.987 166 S CA -0.098 58.112 58.200 0.016 0.000 0.909 166 S CB 0.168 63.361 63.200 -0.012 0.000 0.781 166 S HN 0.440 nan 8.310 nan 0.000 0.521 167 K N 1.108 121.515 120.400 0.012 0.000 2.438 167 K HA 0.451 4.769 4.320 -0.003 0.000 0.205 167 K C -0.056 176.607 176.600 0.106 0.000 1.033 167 K CA 0.040 56.321 56.287 -0.010 0.000 1.089 167 K CB 1.089 33.557 32.500 -0.052 0.000 0.857 167 K HN 0.357 nan 8.250 nan 0.000 0.522 168 A N 1.792 124.680 122.820 0.112 0.000 2.347 168 A HA 0.215 4.533 4.320 -0.003 0.000 0.287 168 A C -0.337 177.313 177.584 0.110 0.000 1.199 168 A CA -0.320 51.777 52.037 0.100 0.000 0.851 168 A CB 0.054 19.096 19.000 0.070 0.000 1.118 168 A HN 0.337 nan 8.150 nan 0.000 0.525 169 L N 5.064 126.342 121.223 0.091 0.000 2.268 169 L HA 0.396 4.734 4.340 -0.003 0.000 0.289 169 L C -0.828 176.078 176.870 0.058 0.000 1.064 169 L CA -0.400 54.472 54.840 0.053 0.000 0.824 169 L CB 0.716 42.799 42.059 0.041 0.000 1.202 169 L HN 0.488 nan 8.230 nan 0.000 0.433 170 V N 5.697 125.641 119.914 0.051 0.000 2.630 170 V HA 0.480 4.598 4.120 -0.003 0.000 0.305 170 V C 0.169 176.278 176.094 0.026 0.000 1.046 170 V CA -0.716 61.620 62.300 0.060 0.000 0.934 170 V CB 1.917 33.791 31.823 0.086 0.000 1.003 170 V HN 0.551 nan 8.190 nan 0.000 0.451 171 L N 3.022 124.250 121.223 0.007 0.000 2.362 171 L HA 0.849 5.187 4.340 -0.003 0.000 0.271 171 L C -0.197 176.405 176.870 -0.446 0.000 1.002 171 L CA -0.211 54.612 54.840 -0.028 0.000 0.818 171 L CB 2.093 44.291 42.059 0.232 0.000 1.298 171 L HN 0.794 nan 8.230 nan 0.000 0.420 172 T N 0.549 114.842 114.554 -0.435 0.000 2.821 172 T HA 0.560 4.908 4.350 -0.003 0.000 0.306 172 T C -1.657 172.915 174.700 -0.213 0.000 1.313 172 T CA -0.354 61.289 62.100 -0.762 0.000 1.012 172 T CB 2.499 70.736 68.868 -1.051 0.000 1.298 172 T HN 0.645 nan 8.240 nan 0.000 0.502 173 E N 1.137 121.266 120.200 -0.118 0.000 2.367 173 E HA 0.635 4.983 4.350 -0.003 0.000 0.273 173 E C -1.346 175.297 176.600 0.072 0.000 0.903 173 E CA -0.773 55.654 56.400 0.045 0.000 0.764 173 E CB 1.694 31.450 29.700 0.094 0.000 1.252 173 E HN 0.574 nan 8.360 nan 0.000 0.446 174 I N 2.392 122.915 120.570 -0.078 0.000 2.392 174 I HA 0.535 4.703 4.170 -0.003 0.000 0.295 174 I C 0.578 176.608 176.117 -0.145 0.000 0.985 174 I CA -0.162 60.975 61.300 -0.271 0.000 1.221 174 I CB 0.905 38.446 38.000 -0.765 0.000 1.366 174 I HN 0.622 nan 8.210 nan 0.000 0.467 175 G N 8.147 116.892 108.800 -0.091 0.000 2.744 175 G HA2 0.179 4.137 3.960 -0.003 0.000 0.257 175 G HA3 0.179 4.137 3.960 -0.003 0.000 0.257 175 G C -1.618 173.238 174.900 -0.072 0.000 1.244 175 G CA -0.435 44.623 45.100 -0.071 0.000 0.916 175 G HN 0.594 nan 8.290 nan 0.000 0.564 176 P HA 0.023 nan 4.420 nan 0.000 0.222 176 P C 0.351 177.642 177.300 -0.014 0.000 1.153 176 P CA 0.815 63.911 63.100 -0.007 0.000 0.798 176 P CB 0.115 31.845 31.700 0.051 0.000 0.796 177 K N 0.845 121.238 120.400 -0.011 0.000 2.258 177 K HA 0.341 4.660 4.320 -0.003 0.000 0.264 177 K C 0.207 176.787 176.600 -0.034 0.000 1.007 177 K CA -0.446 55.835 56.287 -0.009 0.000 0.941 177 K CB 0.759 33.264 32.500 0.007 0.000 0.966 177 K HN -0.122 nan 8.250 nan 0.000 0.480 178 R N 2.399 122.884 120.500 -0.024 0.000 2.500 178 R HA 0.249 4.587 4.340 -0.003 0.000 0.299 178 R C -1.635 174.655 176.300 -0.017 0.000 1.038 178 R CA -0.750 55.331 56.100 -0.033 0.000 0.903 178 R CB 1.166 31.445 30.300 -0.035 0.000 1.177 178 R HN 1.032 nan 8.270 nan 0.000 0.455 179 D N 0.830 121.221 120.400 -0.015 0.000 2.787 179 D HA 0.190 4.828 4.640 -0.003 0.000 0.215 179 D C -2.454 173.842 176.300 -0.007 0.000 1.246 179 D CA -1.344 52.651 54.000 -0.008 0.000 0.798 179 D CB 1.680 42.479 40.800 -0.002 0.000 1.649 179 D HN -0.040 nan 8.370 nan 0.000 0.507 180 P HA -0.333 nan 4.420 nan 0.000 0.225 180 P C 1.218 178.515 177.300 -0.005 0.000 1.154 180 P CA 3.060 66.158 63.100 -0.004 0.000 0.885 180 P CB 0.115 31.812 31.700 -0.005 0.000 0.785 181 A N -0.725 122.091 122.820 -0.007 0.000 1.844 181 A HA -0.231 4.088 4.320 -0.003 0.000 0.214 181 A C 2.151 179.728 177.584 -0.013 0.000 1.217 181 A CA 3.107 55.137 52.037 -0.012 0.000 0.644 181 A CB -1.929 17.066 19.000 -0.008 0.000 0.850 181 A HN 0.274 nan 8.150 nan 0.000 0.456 182 T N -0.509 114.043 114.554 -0.005 0.000 3.077 182 T HA 0.012 4.360 4.350 -0.003 0.000 0.269 182 T C 1.475 176.193 174.700 0.029 0.000 1.146 182 T CA 1.188 63.291 62.100 0.006 0.000 1.091 182 T CB -0.159 68.715 68.868 0.011 0.000 0.892 182 T HN 0.202 nan 8.240 nan 0.000 0.533 183 L N 0.662 121.897 121.223 0.020 0.000 2.116 183 L HA 0.241 4.579 4.340 -0.003 0.000 0.200 183 L C 2.245 179.170 176.870 0.091 0.000 1.084 183 L CA 1.421 56.287 54.840 0.042 0.000 0.766 183 L CB -0.296 41.767 42.059 0.007 0.000 0.930 183 L HN -0.172 nan 8.230 nan 0.000 0.453 184 K N -0.157 120.269 120.400 0.042 0.000 2.218 184 K HA -0.184 4.134 4.320 -0.003 0.000 0.205 184 K C 1.959 178.568 176.600 0.015 0.000 1.046 184 K CA 1.141 57.445 56.287 0.029 0.000 0.933 184 K CB -0.733 31.767 32.500 -0.001 0.000 0.728 184 K HN 0.195 nan 8.250 nan 0.000 0.454 185 L N 0.405 121.629 121.223 0.002 0.000 2.005 185 L HA -0.100 4.238 4.340 -0.003 0.000 0.207 185 L C 2.168 179.032 176.870 -0.009 0.000 1.072 185 L CA 1.450 56.250 54.840 -0.067 0.000 0.744 185 L CB -0.933 41.046 42.059 -0.134 0.000 0.895 185 L HN 0.111 nan 8.230 nan 0.000 0.433 186 F N -0.409 119.514 119.950 -0.046 0.000 2.091 186 F HA -0.264 4.261 4.527 -0.003 0.000 0.299 186 F C 2.048 177.865 175.800 0.027 0.000 1.103 186 F CA 1.737 59.750 58.000 0.021 0.000 1.228 186 F CB -0.256 38.753 39.000 0.016 0.000 0.984 186 F HN 0.050 nan 8.300 nan 0.000 0.477 187 L N 0.541 121.832 121.223 0.114 0.000 2.017 187 L HA -0.207 4.131 4.340 -0.003 0.000 0.208 187 L C 2.836 179.649 176.870 -0.095 0.000 1.073 187 L CA 2.109 56.950 54.840 0.001 0.000 0.745 187 L CB -2.091 40.023 42.059 0.092 0.000 0.894 187 L HN 0.436 nan 8.230 nan 0.000 0.432 188 S N 0.083 115.738 115.700 -0.074 0.000 2.356 188 S HA -0.206 4.262 4.470 -0.003 0.000 0.223 188 S C 1.754 176.280 174.600 -0.123 0.000 1.032 188 S CA 1.529 59.675 58.200 -0.091 0.000 1.005 188 S CB -0.704 62.443 63.200 -0.087 0.000 0.867 188 S HN 0.368 nan 8.310 nan 0.000 0.449 189 N N 1.492 120.101 118.700 -0.153 0.000 2.120 189 N HA -0.022 4.716 4.740 -0.003 0.000 0.188 189 N C 1.705 177.100 175.510 -0.191 0.000 1.024 189 N CA 1.577 54.516 53.050 -0.186 0.000 0.852 189 N CB -0.503 37.904 38.487 -0.133 0.000 1.003 189 N HN 0.512 nan 8.380 nan 0.000 0.424 190 M N 1.095 120.561 119.600 -0.223 0.000 2.080 190 M HA -0.146 4.332 4.480 -0.003 0.000 0.260 190 M C 1.957 178.191 176.300 -0.111 0.000 1.068 190 M CA 1.603 56.782 55.300 -0.202 0.000 1.109 190 M CB -0.309 32.070 32.600 -0.368 0.000 1.342 190 M HN 0.149 nan 8.290 nan 0.000 0.405 191 E N 0.412 120.549 120.200 -0.105 0.000 2.038 191 E HA -0.273 4.075 4.350 -0.003 0.000 0.195 191 E C 2.108 178.689 176.600 -0.032 0.000 1.000 191 E CA 1.856 58.215 56.400 -0.068 0.000 0.803 191 E CB -0.267 29.386 29.700 -0.079 0.000 0.750 191 E HN 0.621 nan 8.360 nan 0.000 0.448 192 R N -0.066 120.408 120.500 -0.042 0.000 2.083 192 R HA -0.169 4.169 4.340 -0.003 0.000 0.237 192 R C 2.674 178.979 176.300 0.007 0.000 1.137 192 R CA 1.441 57.547 56.100 0.009 0.000 0.951 192 R CB -0.503 29.765 30.300 -0.054 0.000 0.851 192 R HN 0.195 nan 8.270 nan 0.000 0.434 193 L N 0.855 122.041 121.223 -0.062 0.000 2.093 193 L HA -0.113 4.225 4.340 -0.003 0.000 0.208 193 L C 2.072 178.947 176.870 0.009 0.000 1.085 193 L CA 1.485 56.297 54.840 -0.048 0.000 0.755 193 L CB -0.148 41.883 42.059 -0.047 0.000 0.904 193 L HN 0.151 nan 8.230 nan 0.000 0.435 194 L N -1.908 119.327 121.223 0.021 0.000 2.313 194 L HA -0.191 4.147 4.340 -0.003 0.000 0.214 194 L C 2.405 179.327 176.870 0.088 0.000 1.119 194 L CA 0.856 55.718 54.840 0.038 0.000 0.809 194 L CB -0.636 41.432 42.059 0.016 0.000 0.933 194 L HN 0.451 nan 8.230 nan 0.000 0.449 195 H N 0.255 119.305 119.070 -0.033 0.000 2.352 195 H HA -0.056 4.498 4.556 -0.003 0.000 0.299 195 H C 1.356 176.671 175.328 -0.021 0.000 1.097 195 H CA 0.528 56.559 56.048 -0.029 0.000 1.311 195 H CB 0.315 30.054 29.762 -0.038 0.000 1.377 195 H HN 0.373 nan 8.280 nan 0.000 0.504 196 A N 0.877 123.691 122.820 -0.010 0.000 2.346 196 A HA 0.101 4.419 4.320 -0.003 0.000 0.252 196 A C 0.440 178.020 177.584 -0.007 0.000 1.089 196 A CA -0.288 51.702 52.037 -0.078 0.000 0.797 196 A CB 0.335 19.293 19.000 -0.071 0.000 1.047 196 A HN 0.501 nan 8.150 nan 0.000 0.494 197 K N 1.210 121.605 120.400 -0.008 0.000 3.277 197 K HA 0.189 4.507 4.320 -0.003 0.000 0.280 197 K C 0.269 176.898 176.600 0.047 0.000 1.182 197 K CA 0.240 56.541 56.287 0.023 0.000 1.219 197 K CB -0.483 32.026 32.500 0.015 0.000 1.373 197 K HN 0.655 nan 8.250 nan 0.000 0.392 198 A N 1.267 124.115 122.820 0.047 0.000 2.507 198 A HA -0.103 4.215 4.320 -0.003 0.000 0.281 198 A C 0.957 178.604 177.584 0.105 0.000 1.154 198 A CA 0.051 52.129 52.037 0.067 0.000 0.828 198 A CB -0.299 18.731 19.000 0.049 0.000 1.069 198 A HN 0.520 nan 8.150 nan 0.000 0.522 199 H N 2.111 121.189 119.070 0.012 0.000 2.550 199 H HA 0.048 4.603 4.556 -0.003 0.000 0.292 199 H C 0.899 176.236 175.328 0.016 0.000 1.072 199 H CA 1.349 57.405 56.048 0.013 0.000 1.217 199 H CB -0.020 29.748 29.762 0.011 0.000 1.355 199 H HN 0.988 nan 8.280 nan 0.000 0.586 200 G N -2.145 106.625 108.800 -0.049 0.000 2.355 200 G HA2 0.370 4.328 3.960 -0.003 0.000 0.296 200 G HA3 0.370 4.328 3.960 -0.003 0.000 0.296 200 G C -2.016 172.866 174.900 -0.030 0.000 1.507 200 G CA -0.188 44.849 45.100 -0.106 0.000 0.823 200 G HN 0.379 nan 8.290 nan 0.000 0.569 201 V N 1.001 120.900 119.914 -0.025 0.000 2.668 201 V HA 0.885 5.003 4.120 -0.003 0.000 0.304 201 V C -1.251 174.844 176.094 0.002 0.000 1.071 201 V CA -1.001 61.297 62.300 -0.003 0.000 0.894 201 V CB 1.843 33.668 31.823 0.003 0.000 1.008 201 V HN 0.852 nan 8.190 nan 0.000 0.425 202 R N 4.568 125.075 120.500 0.011 0.000 2.670 202 R HA 0.756 5.094 4.340 -0.003 0.000 0.289 202 R C -1.533 174.793 176.300 0.043 0.000 0.965 202 R CA -0.651 55.469 56.100 0.034 0.000 0.899 202 R CB 2.097 32.428 30.300 0.051 0.000 1.173 202 R HN 0.528 nan 8.270 nan 0.000 0.456 203 V N 4.761 124.709 119.914 0.057 0.000 2.419 203 V HA 0.285 4.403 4.120 -0.003 0.000 0.287 203 V C 1.089 177.219 176.094 0.060 0.000 1.017 203 V CA -0.502 61.832 62.300 0.057 0.000 0.844 203 V CB 1.477 33.336 31.823 0.059 0.000 1.011 203 V HN 0.814 nan 8.190 nan 0.000 0.429 204 I N 1.096 121.723 120.570 0.096 0.000 4.018 204 I HA 0.562 4.730 4.170 -0.003 0.000 0.337 204 I C 1.162 177.336 176.117 0.095 0.000 1.327 204 I CA 0.545 61.932 61.300 0.145 0.000 1.100 204 I CB 0.718 38.851 38.000 0.221 0.000 1.025 204 I HN 0.786 nan 8.210 nan 0.000 0.396 205 G N 1.850 110.666 108.800 0.026 0.000 2.137 205 G HA2 -0.243 3.716 3.960 -0.003 0.000 0.237 205 G HA3 -0.243 3.716 3.960 -0.003 0.000 0.237 205 G C 0.105 175.030 174.900 0.041 0.000 1.002 205 G CA 0.279 45.376 45.100 -0.005 0.000 0.702 205 G HN 0.683 nan 8.290 nan 0.000 0.515 206 S N -0.713 115.018 115.700 0.050 0.000 2.653 206 S HA 0.604 5.072 4.470 -0.003 0.000 0.268 206 S C 1.143 175.739 174.600 -0.007 0.000 1.153 206 S CA 0.826 59.036 58.200 0.017 0.000 1.036 206 S CB 0.778 63.967 63.200 -0.018 0.000 1.103 206 S HN 1.392 nan 8.310 nan 0.000 0.466 207 S N 2.968 118.652 115.700 -0.027 0.000 2.395 207 S HA -0.091 4.377 4.470 -0.003 0.000 0.225 207 S C 2.050 176.476 174.600 -0.289 0.000 1.027 207 S CA 1.433 59.546 58.200 -0.145 0.000 0.965 207 S CB -1.088 62.067 63.200 -0.075 0.000 0.812 207 S HN 0.940 nan 8.310 nan 0.000 0.482 208 T N 1.395 115.844 114.554 -0.176 0.000 2.674 208 T HA 0.009 4.357 4.350 -0.003 0.000 0.265 208 T C 1.706 176.241 174.700 -0.276 0.000 1.039 208 T CA 1.045 63.030 62.100 -0.191 0.000 1.150 208 T CB -0.739 68.071 68.868 -0.096 0.000 0.864 208 T HN 0.193 nan 8.240 nan 0.000 0.427 209 L N 1.939 123.007 121.223 -0.259 0.000 2.093 209 L HA 0.266 4.604 4.340 -0.003 0.000 0.208 209 L C 3.139 179.807 176.870 -0.336 0.000 1.085 209 L CA 1.342 55.970 54.840 -0.352 0.000 0.755 209 L CB -1.664 40.214 42.059 -0.302 0.000 0.904 209 L HN 0.458 nan 8.230 nan 0.000 0.435 210 A N -0.983 121.730 122.820 -0.177 0.000 1.908 210 A HA -0.195 4.123 4.320 -0.003 0.000 0.218 210 A C 2.172 179.664 177.584 -0.153 0.000 1.181 210 A CA 1.546 53.559 52.037 -0.041 0.000 0.627 210 A CB -0.625 18.413 19.000 0.063 0.000 0.818 210 A HN 0.304 nan 8.150 nan 0.000 0.445 211 L N -0.616 120.389 121.223 -0.364 0.000 2.056 211 L HA -0.120 4.218 4.340 -0.003 0.000 0.207 211 L C 2.673 179.400 176.870 -0.239 0.000 1.078 211 L CA 1.256 55.900 54.840 -0.327 0.000 0.749 211 L CB -1.502 40.326 42.059 -0.384 0.000 0.901 211 L HN 0.516 nan 8.230 nan 0.000 0.433 212 C N -1.087 117.984 119.300 -0.382 0.000 2.411 212 C HA -0.179 4.279 4.460 -0.003 0.000 0.279 212 C C 2.717 177.571 174.990 -0.227 0.000 1.288 212 C CA 0.289 58.999 59.018 -0.514 0.000 1.764 212 C CB -1.123 25.825 27.740 -1.320 0.000 1.974 212 C HN 0.530 nan 8.230 nan 0.000 0.498 213 H N -0.146 118.865 119.070 -0.098 0.000 2.423 213 H HA -0.019 4.534 4.556 -0.004 0.000 0.297 213 H C 2.181 177.525 175.328 0.027 0.000 1.075 213 H CA 1.152 57.210 56.048 0.016 0.000 1.342 213 H CB -0.537 29.248 29.762 0.039 0.000 1.395 213 H HN 0.489 nan 8.280 nan 0.000 0.530 214 L N 0.059 121.354 121.223 0.119 0.000 2.109 214 L HA -0.031 4.307 4.340 -0.003 0.000 0.207 214 L C 2.388 179.295 176.870 0.063 0.000 1.086 214 L CA 1.209 56.101 54.840 0.087 0.000 0.760 214 L CB -0.306 41.792 42.059 0.064 0.000 0.910 214 L HN 0.161 nan 8.230 nan 0.000 0.437 215 A N -0.514 122.328 122.820 0.036 0.000 2.014 215 A HA -0.159 4.159 4.320 -0.003 0.000 0.218 215 A C 2.402 180.032 177.584 0.077 0.000 1.163 215 A CA 1.478 53.537 52.037 0.036 0.000 0.652 215 A CB -0.618 18.390 19.000 0.014 0.000 0.808 215 A HN 0.643 nan 8.150 nan 0.000 0.449 216 S N -2.509 113.270 115.700 0.132 0.000 2.501 216 S HA 0.378 4.846 4.470 -0.003 0.000 0.220 216 S C 1.474 176.143 174.600 0.114 0.000 0.997 216 S CA 1.198 59.493 58.200 0.159 0.000 0.919 216 S CB 0.062 63.422 63.200 0.265 0.000 0.778 216 S HN 1.791 nan 8.310 nan 0.000 0.523 217 G N 0.621 109.481 108.800 0.100 0.000 2.238 217 G HA2 -0.181 3.777 3.960 -0.003 0.000 0.217 217 G HA3 -0.181 3.777 3.960 -0.003 0.000 0.217 217 G C 1.026 175.968 174.900 0.070 0.000 0.996 217 G CA 0.016 45.160 45.100 0.073 0.000 0.632 217 G HN 1.224 nan 8.290 nan 0.000 0.503 218 A N -0.128 122.744 122.820 0.087 0.000 2.172 218 A HA 0.679 4.997 4.320 -0.003 0.000 0.216 218 A C 1.402 178.993 177.584 0.012 0.000 1.154 218 A CA 2.194 54.246 52.037 0.025 0.000 0.701 218 A CB -0.273 18.703 19.000 -0.039 0.000 0.789 218 A HN 2.246 nan 8.150 nan 0.000 0.465 219 A N -1.513 121.347 122.820 0.067 0.000 2.594 219 A HA 0.591 4.909 4.320 -0.003 0.000 0.291 219 A C -0.384 177.248 177.584 0.081 0.000 1.105 219 A CA -0.173 51.908 52.037 0.074 0.000 0.694 219 A CB 0.693 19.759 19.000 0.110 0.000 1.291 219 A HN 0.029 nan 8.150 nan 0.000 0.410 220 D N -0.180 120.268 120.400 0.080 0.000 2.463 220 D HA 0.414 5.053 4.640 -0.003 0.000 0.237 220 D C 0.710 177.061 176.300 0.085 0.000 1.013 220 D CA 1.456 55.500 54.000 0.074 0.000 0.910 220 D CB 0.711 41.550 40.800 0.065 0.000 1.080 220 D HN 0.803 nan 8.370 nan 0.000 0.498 221 A N -0.431 122.452 122.820 0.105 0.000 2.569 221 A HA 0.635 4.953 4.320 -0.003 0.000 0.290 221 A C -1.998 175.695 177.584 0.180 0.000 1.136 221 A CA -0.611 51.503 52.037 0.129 0.000 0.710 221 A CB 2.016 21.081 19.000 0.109 0.000 1.303 221 A HN 0.077 nan 8.150 nan 0.000 0.413 222 Y N -0.255 120.079 120.300 0.057 0.000 2.571 222 Y HA 0.642 5.190 4.550 -0.003 0.000 0.341 222 Y C -1.723 174.214 175.900 0.062 0.000 1.076 222 Y CA -0.805 57.298 58.100 0.005 0.000 1.029 222 Y CB 2.034 40.477 38.460 -0.028 0.000 1.308 222 Y HN 1.306 nan 8.280 nan 0.000 0.461 223 Y N 2.400 122.260 120.300 -0.733 0.000 2.521 223 Y HA 0.679 5.228 4.550 -0.002 0.000 0.328 223 Y C -1.958 173.645 175.900 -0.494 0.000 1.151 223 Y CA -0.960 56.906 58.100 -0.389 0.000 1.054 223 Y CB 1.433 39.763 38.460 -0.218 0.000 1.338 223 Y HN 0.808 nan 8.280 nan 0.000 0.453 224 Q N 3.109 122.823 119.800 -0.143 0.000 2.503 224 Q HA 0.480 4.818 4.340 -0.003 0.000 0.268 224 Q C -2.412 173.544 176.000 -0.073 0.000 0.982 224 Q CA -0.614 55.151 55.803 -0.062 0.000 0.907 224 Q CB 2.285 31.012 28.738 -0.018 0.000 1.467 224 Q HN 0.801 nan 8.270 nan 0.000 0.394 225 F N 0.277 120.276 119.950 0.081 0.000 2.469 225 F HA 0.574 5.099 4.527 -0.003 0.000 0.332 225 F C 1.115 176.916 175.800 0.002 0.000 1.103 225 F CA 0.499 58.528 58.000 0.049 0.000 0.979 225 F CB 2.319 41.358 39.000 0.065 0.000 1.137 225 F HN 0.804 nan 8.300 nan 0.000 0.463 226 G N 2.336 111.204 108.800 0.113 0.000 2.132 226 G HA2 -0.197 3.761 3.960 -0.003 0.000 0.234 226 G HA3 -0.197 3.761 3.960 -0.003 0.000 0.234 226 G C -0.836 173.957 174.900 -0.178 0.000 0.989 226 G CA -0.224 44.870 45.100 -0.012 0.000 0.676 226 G HN 0.637 nan 8.290 nan 0.000 0.522 227 L N -0.348 120.772 121.223 -0.171 0.000 2.264 227 L HA 0.719 5.057 4.340 -0.003 0.000 0.289 227 L C 0.461 177.119 176.870 -0.354 0.000 1.044 227 L CA -2.056 52.617 54.840 -0.278 0.000 0.807 227 L CB -0.085 41.898 42.059 -0.126 0.000 1.192 227 L HN 0.189 nan 8.230 nan 0.000 0.425 228 H N 1.778 120.613 119.070 -0.390 0.000 3.016 228 H HA -0.040 4.514 4.556 -0.003 0.000 0.345 228 H C 1.438 176.297 175.328 -0.781 0.000 1.066 228 H CA 0.510 56.041 56.048 -0.860 0.000 1.390 228 H CB 0.726 29.545 29.762 -1.573 0.000 1.344 228 H HN 1.114 nan 8.280 nan 0.000 0.605 229 c N 1.080 119.325 118.600 -0.590 0.000 2.432 229 c HA -0.069 4.499 4.570 -0.003 0.000 0.282 229 c C 2.312 176.317 174.090 -0.142 0.000 1.388 229 c CA -0.003 56.158 56.329 -0.279 0.000 1.777 229 c CB -1.734 40.687 42.510 -0.149 0.000 1.882 229 c HN 0.949 nan 8.230 nan 0.000 0.520 230 W N 1.389 122.736 121.300 0.079 0.000 2.595 230 W HA 0.226 4.883 4.660 -0.003 0.000 0.257 230 W C 1.379 177.931 176.519 0.055 0.000 1.267 230 W CA 0.765 58.149 57.345 0.065 0.000 1.300 230 W CB -1.027 28.472 29.460 0.065 0.000 1.120 230 W HN 0.131 nan 8.180 nan 0.000 0.618 231 D N 1.201 121.637 120.400 0.060 0.000 2.355 231 D HA -0.001 4.637 4.640 -0.003 0.000 0.218 231 D C 1.565 177.854 176.300 -0.017 0.000 1.004 231 D CA 1.084 55.131 54.000 0.079 0.000 0.880 231 D CB 0.168 40.977 40.800 0.016 0.000 0.911 231 D HN 0.458 nan 8.370 nan 0.000 0.528 232 L N -4.094 117.107 121.223 -0.037 0.000 3.217 232 L HA 0.568 4.907 4.340 -0.003 0.000 0.288 232 L C 1.531 178.380 176.870 -0.034 0.000 1.202 232 L CA -0.228 54.574 54.840 -0.063 0.000 1.027 232 L CB -0.071 41.931 42.059 -0.095 0.000 1.427 232 L HN -0.222 nan 8.230 nan 0.000 0.600 233 A N 1.311 124.136 122.820 0.007 0.000 1.825 233 A HA 0.203 4.521 4.320 -0.003 0.000 0.214 233 A C 2.517 180.106 177.584 0.009 0.000 1.206 233 A CA 2.149 54.189 52.037 0.005 0.000 0.609 233 A CB -1.159 17.863 19.000 0.037 0.000 0.851 233 A HN 0.541 nan 8.150 nan 0.000 0.445 234 A N -0.103 122.744 122.820 0.044 0.000 1.873 234 A HA 0.043 4.362 4.320 -0.003 0.000 0.218 234 A C 2.552 180.158 177.584 0.037 0.000 1.193 234 A CA 2.825 54.901 52.037 0.065 0.000 0.629 234 A CB -1.353 17.710 19.000 0.105 0.000 0.826 234 A HN 1.327 nan 8.150 nan 0.000 0.447 235 A N -1.433 121.384 122.820 -0.005 0.000 1.997 235 A HA -0.158 4.160 4.320 -0.003 0.000 0.221 235 A C 2.268 179.822 177.584 -0.049 0.000 1.172 235 A CA 2.522 54.524 52.037 -0.057 0.000 0.645 235 A CB -1.255 17.672 19.000 -0.122 0.000 0.813 235 A HN 0.486 nan 8.150 nan 0.000 0.454 236 T N -0.665 113.868 114.554 -0.035 0.000 2.770 236 T HA -0.074 4.274 4.350 -0.003 0.000 0.263 236 T C 1.907 176.601 174.700 -0.010 0.000 1.039 236 T CA 1.401 63.482 62.100 -0.031 0.000 1.142 236 T CB -0.377 68.471 68.868 -0.034 0.000 0.868 236 T HN 0.189 nan 8.240 nan 0.000 0.435 237 V N 1.736 121.655 119.914 0.010 0.000 2.287 237 V HA -0.182 3.937 4.120 -0.003 0.000 0.248 237 V C 2.380 178.494 176.094 0.034 0.000 1.053 237 V CA 1.594 63.913 62.300 0.032 0.000 1.027 237 V CB -0.684 31.184 31.823 0.075 0.000 0.646 237 V HN 0.489 nan 8.190 nan 0.000 0.447 238 I N -0.472 120.123 120.570 0.042 0.000 2.179 238 I HA -0.263 3.906 4.170 -0.003 0.000 0.242 238 I C 2.326 178.445 176.117 0.003 0.000 1.088 238 I CA 1.861 63.183 61.300 0.038 0.000 1.357 238 I CB -0.358 37.675 38.000 0.055 0.000 1.051 238 I HN 0.236 nan 8.210 nan 0.000 0.409 239 I N 0.342 120.904 120.570 -0.013 0.000 2.226 239 I HA -0.282 3.886 4.170 -0.003 0.000 0.245 239 I C 2.787 178.897 176.117 -0.012 0.000 1.100 239 I CA 1.395 62.685 61.300 -0.016 0.000 1.374 239 I CB -0.383 37.602 38.000 -0.025 0.000 1.057 239 I HN 0.171 nan 8.210 nan 0.000 0.413 240 R N 0.442 120.935 120.500 -0.011 0.000 2.070 240 R HA -0.189 4.150 4.340 -0.003 0.000 0.232 240 R C 2.123 178.412 176.300 -0.018 0.000 1.138 240 R CA 1.327 57.421 56.100 -0.011 0.000 0.936 240 R CB -0.367 29.929 30.300 -0.007 0.000 0.839 240 R HN 0.110 nan 8.270 nan 0.000 0.429 241 E N 0.278 120.466 120.200 -0.021 0.000 2.510 241 E HA -0.086 4.262 4.350 -0.003 0.000 0.202 241 E C 1.049 177.597 176.600 -0.087 0.000 1.072 241 E CA 0.821 57.194 56.400 -0.046 0.000 0.883 241 E CB 0.104 29.780 29.700 -0.039 0.000 0.818 241 E HN 0.389 nan 8.360 nan 0.000 0.548 242 A N -1.723 121.059 122.820 -0.064 0.000 2.252 242 A HA 0.492 4.811 4.320 -0.003 0.000 0.213 242 A C 1.709 179.268 177.584 -0.043 0.000 1.188 242 A CA 0.744 52.739 52.037 -0.071 0.000 0.863 242 A CB 0.259 19.235 19.000 -0.041 0.000 0.893 242 A HN 0.309 nan 8.150 nan 0.000 0.495 243 G N -1.977 106.806 108.800 -0.028 0.000 2.255 243 G HA2 0.045 4.003 3.960 -0.003 0.000 0.196 243 G HA3 0.045 4.003 3.960 -0.003 0.000 0.196 243 G C 0.730 175.627 174.900 -0.005 0.000 0.998 243 G CA 0.108 45.198 45.100 -0.016 0.000 0.656 243 G HN 1.234 nan 8.290 nan 0.000 0.490 244 G N -0.020 108.778 108.800 -0.003 0.000 2.557 244 G HA2 0.745 4.703 3.960 -0.003 0.000 0.292 244 G HA3 0.745 4.703 3.960 -0.003 0.000 0.292 244 G C 0.115 175.016 174.900 0.002 0.000 1.237 244 G CA -0.216 44.887 45.100 0.005 0.000 0.978 244 G HN 1.388 nan 8.290 nan 0.000 0.498 245 I N -2.669 117.905 120.570 0.007 0.000 2.608 245 I HA 0.737 4.905 4.170 -0.003 0.000 0.295 245 I C -1.149 174.971 176.117 0.006 0.000 1.049 245 I CA -1.191 60.111 61.300 0.003 0.000 1.063 245 I CB 2.532 40.534 38.000 0.003 0.000 1.248 245 I HN 0.195 nan 8.210 nan 0.000 0.424 246 V N 6.570 126.483 119.914 -0.002 0.000 2.407 246 V HA 0.544 4.662 4.120 -0.003 0.000 0.291 246 V C 0.127 176.215 176.094 -0.011 0.000 1.018 246 V CA -0.382 61.916 62.300 -0.004 0.000 0.842 246 V CB 1.222 33.036 31.823 -0.015 0.000 0.996 246 V HN 0.766 nan 8.190 nan 0.000 0.426 247 I N -0.080 120.484 120.570 -0.009 0.000 3.294 247 I HA 0.691 4.860 4.170 -0.003 0.000 0.311 247 I C -0.382 175.715 176.117 -0.034 0.000 1.111 247 I CA -0.857 60.431 61.300 -0.019 0.000 0.976 247 I CB 2.019 40.010 38.000 -0.015 0.000 1.260 247 I HN 0.508 nan 8.210 nan 0.000 0.474 248 D N 1.211 121.587 120.400 -0.042 0.000 2.344 248 D HA 0.040 4.678 4.640 -0.003 0.000 0.244 248 D C 1.080 177.331 176.300 -0.082 0.000 1.134 248 D CA 0.349 54.311 54.000 -0.064 0.000 0.930 248 D CB 1.888 42.661 40.800 -0.046 0.000 1.175 248 D HN 0.807 nan 8.370 nan 0.000 0.437 249 T N -1.057 113.407 114.554 -0.149 0.000 2.881 249 T HA -0.181 4.167 4.350 -0.003 0.000 0.270 249 T C 1.773 176.446 174.700 -0.046 0.000 1.068 249 T CA 1.457 63.448 62.100 -0.182 0.000 1.131 249 T CB -0.304 68.267 68.868 -0.495 0.000 0.871 249 T HN 0.345 nan 8.240 nan 0.000 0.479 250 S N 0.477 116.167 115.700 -0.016 0.000 2.562 250 S HA 0.407 4.875 4.470 -0.003 0.000 0.221 250 S C 1.994 176.592 174.600 -0.004 0.000 0.975 250 S CA 0.517 58.724 58.200 0.013 0.000 0.918 250 S CB -0.603 62.608 63.200 0.019 0.000 0.772 250 S HN 1.193 nan 8.310 nan 0.000 0.531 251 G N 0.111 108.901 108.800 -0.017 0.000 2.213 251 G HA2 -0.108 3.850 3.960 -0.003 0.000 0.226 251 G HA3 -0.108 3.850 3.960 -0.003 0.000 0.226 251 G C 0.530 175.422 174.900 -0.014 0.000 0.992 251 G CA -0.061 45.030 45.100 -0.015 0.000 0.632 251 G HN 1.032 nan 8.290 nan 0.000 0.511 252 G N 0.774 109.566 108.800 -0.013 0.000 2.508 252 G HA2 0.638 4.597 3.960 -0.003 0.000 0.278 252 G HA3 0.638 4.597 3.960 -0.003 0.000 0.278 252 G C -1.721 173.169 174.900 -0.016 0.000 1.389 252 G CA -0.205 44.888 45.100 -0.012 0.000 1.050 252 G HN 0.362 nan 8.290 nan 0.000 0.522 253 P HA 0.123 nan 4.420 nan 0.000 0.269 253 P C -0.057 177.227 177.300 -0.025 0.000 1.209 253 P CA -0.470 62.619 63.100 -0.019 0.000 0.776 253 P CB 1.079 32.769 31.700 -0.017 0.000 0.876 254 L N 2.348 123.554 121.223 -0.029 0.000 2.543 254 L HA 0.120 4.458 4.340 -0.003 0.000 0.285 254 L C -0.035 176.811 176.870 -0.039 0.000 1.236 254 L CA 1.053 55.870 54.840 -0.038 0.000 0.871 254 L CB -0.481 41.555 42.059 -0.038 0.000 1.121 254 L HN 0.308 nan 8.230 nan 0.000 0.501 255 D N 3.845 124.218 120.400 -0.044 0.000 2.421 255 D HA 0.182 4.820 4.640 -0.003 0.000 0.254 255 D C 0.620 176.892 176.300 -0.048 0.000 1.238 255 D CA -0.483 53.493 54.000 -0.040 0.000 0.919 255 D CB 0.862 41.644 40.800 -0.030 0.000 1.152 255 D HN 0.461 nan 8.370 nan 0.000 0.552 256 L N 2.917 124.109 121.223 -0.051 0.000 2.263 256 L HA -0.070 4.268 4.340 -0.003 0.000 0.216 256 L C 1.980 178.817 176.870 -0.054 0.000 1.111 256 L CA 1.283 56.088 54.840 -0.058 0.000 0.773 256 L CB -0.588 41.438 42.059 -0.054 0.000 0.906 256 L HN 0.663 nan 8.230 nan 0.000 0.439 257 M N -2.087 117.491 119.600 -0.038 0.000 2.506 257 M HA 0.043 4.521 4.480 -0.003 0.000 0.260 257 M C 2.124 178.410 176.300 -0.023 0.000 1.104 257 M CA 0.930 56.215 55.300 -0.025 0.000 1.112 257 M CB -0.638 31.955 32.600 -0.012 0.000 1.401 257 M HN 0.267 nan 8.290 nan 0.000 0.473 258 A N -0.975 121.827 122.820 -0.029 0.000 2.067 258 A HA -0.043 4.275 4.320 -0.003 0.000 0.217 258 A C 1.501 179.068 177.584 -0.028 0.000 1.156 258 A CA 0.680 52.705 52.037 -0.020 0.000 0.683 258 A CB -0.563 18.423 19.000 -0.023 0.000 0.808 258 A HN 0.656 nan 8.150 nan 0.000 0.455 259 C N -0.913 118.349 119.300 -0.063 0.000 4.432 259 C HA -0.125 4.334 4.460 -0.003 0.000 0.294 259 C C 0.647 175.585 174.990 -0.086 0.000 1.398 259 C CA 1.062 60.026 59.018 -0.088 0.000 1.988 259 C CB -2.873 24.825 27.740 -0.070 0.000 1.251 259 C HN 0.857 nan 8.230 nan 0.000 0.791 260 R N -1.166 119.265 120.500 -0.115 0.000 2.764 260 R HA 0.927 5.265 4.340 -0.003 0.000 0.270 260 R C -1.234 174.951 176.300 -0.192 0.000 1.014 260 R CA -0.720 55.249 56.100 -0.218 0.000 0.904 260 R CB 2.061 32.152 30.300 -0.348 0.000 1.236 260 R HN 0.453 nan 8.270 nan 0.000 0.466 261 V N 0.373 120.156 119.914 -0.218 0.000 3.278 261 V HA 0.572 4.690 4.120 -0.003 0.000 0.288 261 V C -1.849 174.220 176.094 -0.042 0.000 1.514 261 V CA -0.618 61.624 62.300 -0.097 0.000 1.051 261 V CB 2.647 34.463 31.823 -0.012 0.000 1.163 261 V HN 0.635 nan 8.190 nan 0.000 0.458 262 V N 2.782 122.701 119.914 0.008 0.000 2.808 262 V HA 0.978 5.096 4.120 -0.003 0.000 0.308 262 V C -0.276 175.864 176.094 0.077 0.000 1.099 262 V CA 0.183 62.520 62.300 0.061 0.000 0.920 262 V CB 1.718 33.547 31.823 0.010 0.000 1.014 262 V HN 1.549 nan 8.190 nan 0.000 0.425 263 A N 3.436 126.330 122.820 0.124 0.000 2.429 263 A HA 0.996 5.314 4.320 -0.003 0.000 0.289 263 A C -0.481 177.161 177.584 0.097 0.000 1.043 263 A CA 0.177 52.270 52.037 0.092 0.000 0.722 263 A CB 1.681 20.732 19.000 0.086 0.000 1.243 263 A HN 1.540 nan 8.150 nan 0.000 0.415 264 A N 0.833 123.690 122.820 0.061 0.000 2.443 264 A HA 0.843 5.162 4.320 -0.003 0.000 0.278 264 A C 1.043 178.652 177.584 0.042 0.000 1.252 264 A CA 0.248 52.319 52.037 0.057 0.000 0.816 264 A CB 0.546 19.573 19.000 0.044 0.000 1.369 264 A HN 1.756 nan 8.150 nan 0.000 0.446 265 S N -1.218 114.505 115.700 0.039 0.000 2.503 265 S HA 0.210 4.678 4.470 -0.003 0.000 0.217 265 S C 0.722 175.334 174.600 0.020 0.000 0.999 265 S CA 0.953 59.170 58.200 0.029 0.000 0.914 265 S CB -0.482 62.738 63.200 0.033 0.000 0.782 265 S HN 1.587 nan 8.310 nan 0.000 0.520 266 T N -1.125 113.441 114.554 0.019 0.000 2.906 266 T HA 0.533 4.881 4.350 -0.003 0.000 0.295 266 T C 0.270 174.976 174.700 0.010 0.000 1.061 266 T CA -1.006 61.102 62.100 0.012 0.000 1.000 266 T CB 2.216 71.090 68.868 0.010 0.000 1.103 266 T HN 0.070 nan 8.240 nan 0.000 0.486 267 R N 0.414 120.918 120.500 0.006 0.000 2.189 267 R HA -0.038 4.300 4.340 -0.003 0.000 0.223 267 R C 1.914 178.215 176.300 0.001 0.000 1.092 267 R CA 1.530 57.632 56.100 0.003 0.000 0.989 267 R CB -0.089 30.212 30.300 0.001 0.000 0.876 267 R HN 0.881 nan 8.270 nan 0.000 0.457 268 E N -0.063 120.138 120.200 0.001 0.000 2.033 268 E HA -0.173 4.175 4.350 -0.003 0.000 0.189 268 E C 1.830 178.430 176.600 -0.001 0.000 0.979 268 E CA 0.774 57.173 56.400 -0.002 0.000 0.802 268 E CB 0.040 29.739 29.700 -0.003 0.000 0.763 268 E HN 0.219 nan 8.360 nan 0.000 0.449 269 M N 1.012 120.615 119.600 0.006 0.000 2.082 269 M HA -0.184 4.295 4.480 -0.003 0.000 0.258 269 M C 2.339 178.646 176.300 0.011 0.000 1.069 269 M CA 1.793 57.100 55.300 0.011 0.000 1.102 269 M CB -1.242 31.372 32.600 0.023 0.000 1.336 269 M HN 0.252 nan 8.290 nan 0.000 0.404 270 A N -0.145 122.683 122.820 0.013 0.000 1.883 270 A HA -0.208 4.110 4.320 -0.003 0.000 0.217 270 A C 2.040 179.623 177.584 -0.002 0.000 1.186 270 A CA 1.919 53.963 52.037 0.011 0.000 0.624 270 A CB -0.509 18.498 19.000 0.010 0.000 0.822 270 A HN 0.475 nan 8.150 nan 0.000 0.444 271 M N -1.207 118.390 119.600 -0.007 0.000 2.319 271 M HA 0.048 4.526 4.480 -0.003 0.000 0.265 271 M C 1.800 178.087 176.300 -0.021 0.000 1.068 271 M CA 0.834 56.126 55.300 -0.014 0.000 1.118 271 M CB -1.290 31.303 32.600 -0.012 0.000 1.395 271 M HN 0.286 nan 8.290 nan 0.000 0.435 272 L N -0.009 121.202 121.223 -0.020 0.000 2.141 272 L HA -0.109 4.229 4.340 -0.003 0.000 0.209 272 L C 2.243 179.088 176.870 -0.042 0.000 1.094 272 L CA 1.103 55.926 54.840 -0.029 0.000 0.763 272 L CB -0.798 41.247 42.059 -0.022 0.000 0.908 272 L HN 0.170 nan 8.230 nan 0.000 0.437 273 I N -0.628 119.920 120.570 -0.037 0.000 2.193 273 I HA -0.151 4.018 4.170 -0.003 0.000 0.240 273 I C 2.582 178.643 176.117 -0.094 0.000 1.084 273 I CA 1.372 62.632 61.300 -0.067 0.000 1.365 273 I CB -1.628 36.355 38.000 -0.029 0.000 1.064 273 I HN 0.179 nan 8.210 nan 0.000 0.410 274 A N -0.010 122.775 122.820 -0.059 0.000 2.019 274 A HA -0.252 4.066 4.320 -0.003 0.000 0.219 274 A C 2.311 179.870 177.584 -0.042 0.000 1.164 274 A CA 1.564 53.572 52.037 -0.048 0.000 0.644 274 A CB -0.683 18.299 19.000 -0.030 0.000 0.805 274 A HN 0.522 nan 8.150 nan 0.000 0.449 275 Q N -0.690 119.083 119.800 -0.045 0.000 2.079 275 Q HA -0.083 4.255 4.340 -0.003 0.000 0.200 275 Q C 2.290 178.259 176.000 -0.051 0.000 0.974 275 Q CA 1.373 57.152 55.803 -0.041 0.000 0.840 275 Q CB -0.320 28.393 28.738 -0.041 0.000 0.898 275 Q HN 0.662 nan 8.270 nan 0.000 0.430 276 A N 0.679 123.455 122.820 -0.073 0.000 1.828 276 A HA -0.074 4.244 4.320 -0.003 0.000 0.215 276 A C 1.087 178.621 177.584 -0.083 0.000 1.203 276 A CA 1.256 53.242 52.037 -0.084 0.000 0.614 276 A CB -0.992 17.937 19.000 -0.118 0.000 0.844 276 A HN 0.415 nan 8.150 nan 0.000 0.445 277 L N -3.562 117.592 121.223 -0.115 0.000 2.479 277 L HA 0.588 4.926 4.340 -0.003 0.000 0.249 277 L C 0.666 177.534 176.870 -0.003 0.000 1.178 277 L CA -0.114 54.680 54.840 -0.077 0.000 0.811 277 L CB 0.276 42.282 42.059 -0.089 0.000 1.187 277 L HN 0.431 nan 8.230 nan 0.000 0.480 278 Q N -0.933 118.884 119.800 0.029 0.000 2.245 278 Q HA 0.384 4.722 4.340 -0.003 0.000 0.172 278 Q C -0.458 175.616 176.000 0.123 0.000 0.604 278 Q CA 0.587 56.420 55.803 0.050 0.000 0.812 278 Q CB 1.089 29.826 28.738 -0.002 0.000 1.149 278 Q HN 0.993 nan 8.270 nan 0.000 0.467 279 T N -1.899 112.657 114.554 0.002 0.000 2.661 279 T HA 0.180 4.529 4.350 -0.003 0.000 0.303 279 T C 0.733 175.287 174.700 -0.244 0.000 1.658 279 T CA -0.300 61.784 62.100 -0.027 0.000 0.974 279 T CB -0.119 68.794 68.868 0.075 0.000 1.857 279 T HN 0.235 nan 8.240 nan 0.000 0.475 280 I N 0.034 120.489 120.570 -0.191 0.000 2.399 280 I HA -0.029 4.139 4.170 -0.003 0.000 0.254 280 I C 0.466 176.508 176.117 -0.125 0.000 1.146 280 I CA 1.537 62.726 61.300 -0.185 0.000 1.412 280 I CB -1.851 36.101 38.000 -0.081 0.000 1.076 280 I HN 0.800 nan 8.210 nan 0.000 0.432 281 N N 0.000 118.650 118.700 -0.083 0.000 1.763 281 N HA 0.000 4.738 4.740 -0.003 0.000 0.220 281 N CA 0.000 53.014 53.050 -0.060 0.000 0.885 281 N CB 0.000 38.466 38.487 -0.036 0.000 1.341 281 N HN 0.000 nan 8.380 nan 0.000 0.667