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 3dtu_1_D DATA FIRST_RESID 28 DATA SEQUENCE QSLEIIGRPQ PGGTGFQPSA SPVATQIHWL DGFILVIIAA ITIFVTLLIL DATA SEQUENCE YAVWRFHEKR NKVPARFTHN SPLEIAWTIV PIVILVAIGA FSLPVLFNQQ DATA SEQUENCE EIPEADVTVK VTGYQWYWGY EYPDEEISFE SYMIGSPATG GDNRMSPEVE DATA SEQUENCE QQLIEAGYSR DEFLLATDTA MVVPVNKTVV VQVTGADVIH SWTVPAFGVK DATA SEQUENCE QDAVPGRLAQ LWFRAEREGI FFGQCSELCG ISHAYMPITV KVVSEEAYAA DATA SEQUENCE WLEQHHHH 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 28 Q HA 0.000 nan 4.340 nan 0.000 0.214 28 Q C 0.000 175.993 176.000 -0.012 0.000 1.003 28 Q CA 0.000 55.802 55.803 -0.001 0.000 1.022 28 Q CB 0.000 28.739 28.738 0.002 0.000 1.108 29 S N 1.617 117.304 115.700 -0.022 0.000 2.525 29 S HA 0.192 4.662 4.470 0.000 0.000 0.285 29 S C 0.027 174.603 174.600 -0.040 0.000 1.283 29 S CA -0.320 57.857 58.200 -0.038 0.000 1.072 29 S CB 0.160 63.335 63.200 -0.042 0.000 0.867 29 S HN 0.112 nan 8.310 nan 0.000 0.492 30 L N 4.353 125.542 121.223 -0.056 0.000 2.397 30 L HA 0.364 4.704 4.340 0.000 0.000 0.271 30 L C 0.839 177.658 176.870 -0.085 0.000 1.148 30 L CA 0.289 55.088 54.840 -0.068 0.000 0.825 30 L CB 0.635 42.642 42.059 -0.087 0.000 1.117 30 L HN 0.774 nan 8.230 nan 0.000 0.456 31 E N 2.812 122.956 120.200 -0.092 0.000 2.344 31 E HA 0.122 4.472 4.350 0.000 0.000 0.270 31 E C -0.534 175.949 176.600 -0.194 0.000 1.021 31 E CA -0.344 55.995 56.400 -0.102 0.000 0.887 31 E CB 0.504 30.160 29.700 -0.072 0.000 0.997 31 E HN 0.413 nan 8.360 nan 0.000 0.429 32 I N 6.750 127.236 120.570 -0.140 0.000 2.421 32 I HA 0.009 4.179 4.170 0.000 0.000 0.291 32 I C 0.715 176.708 176.117 -0.207 0.000 1.089 32 I CA 0.257 61.444 61.300 -0.188 0.000 1.354 32 I CB 0.378 38.383 38.000 0.009 0.000 1.413 32 I HN 0.680 nan 8.210 nan 0.000 0.513 33 I N 4.415 124.741 120.570 -0.407 0.000 3.673 33 I HA 0.162 4.332 4.170 0.000 0.000 0.281 33 I C 1.668 177.723 176.117 -0.104 0.000 1.182 33 I CA 0.115 61.273 61.300 -0.238 0.000 1.391 33 I CB 0.051 37.926 38.000 -0.208 0.000 1.383 33 I HN 0.598 nan 8.210 nan 0.000 0.456 34 G N 4.475 113.165 108.800 -0.183 0.000 2.865 34 G HA2 0.383 4.343 3.960 0.000 0.000 0.292 34 G HA3 0.383 4.343 3.960 0.000 0.000 0.292 34 G C -0.145 174.772 174.900 0.030 0.000 0.800 34 G CA -0.068 45.053 45.100 0.034 0.000 1.838 34 G HN 0.127 nan 8.290 nan 0.000 0.535 35 R N 1.699 122.248 120.500 0.081 0.000 2.680 35 R HA 0.534 4.874 4.340 0.000 0.000 0.269 35 R C -3.486 172.855 176.300 0.069 0.000 1.026 35 R CA -2.169 54.017 56.100 0.145 0.000 0.889 35 R CB 0.687 31.122 30.300 0.224 0.000 1.241 35 R HN 0.082 nan 8.270 nan 0.000 0.463 36 P HA 0.229 nan 4.420 nan 0.000 0.274 36 P C -0.994 176.315 177.300 0.015 0.000 1.231 36 P CA -0.260 62.848 63.100 0.014 0.000 0.790 36 P CB 0.865 32.557 31.700 -0.013 0.000 0.951 37 Q N 1.430 121.236 119.800 0.009 0.000 2.342 37 Q HA 0.455 4.795 4.340 0.000 0.000 0.267 37 Q C -2.270 173.729 176.000 -0.002 0.000 1.038 37 Q CA -2.032 53.776 55.803 0.009 0.000 0.832 37 Q CB 0.817 29.564 28.738 0.014 0.000 1.323 37 Q HN 0.342 nan 8.270 nan 0.000 0.448 38 P HA -0.039 nan 4.420 nan 0.000 0.261 38 P C 0.457 177.750 177.300 -0.010 0.000 1.173 38 P CA 1.011 64.108 63.100 -0.005 0.000 0.760 38 P CB 0.283 31.983 31.700 -0.000 0.000 0.783 39 G N 2.406 111.197 108.800 -0.016 0.000 2.187 39 G HA2 -0.211 3.749 3.960 0.000 0.000 0.261 39 G HA3 -0.211 3.749 3.960 0.000 0.000 0.261 39 G C 0.702 175.585 174.900 -0.028 0.000 1.000 39 G CA -0.067 45.020 45.100 -0.021 0.000 0.718 39 G HN 0.926 nan 8.290 nan 0.000 0.519 40 G N -0.753 108.029 108.800 -0.029 0.000 2.414 40 G HA2 0.499 4.459 3.960 0.000 0.000 0.236 40 G HA3 0.499 4.459 3.960 0.000 0.000 0.236 40 G C 1.050 175.913 174.900 -0.061 0.000 1.293 40 G CA 1.043 46.120 45.100 -0.038 0.000 0.869 40 G HN 1.293 nan 8.290 nan 0.000 0.556 41 T N -0.682 113.826 114.554 -0.076 0.000 2.975 41 T HA 0.401 4.751 4.350 0.000 0.000 0.261 41 T C 1.078 175.677 174.700 -0.169 0.000 0.984 41 T CA 0.562 62.597 62.100 -0.108 0.000 0.911 41 T CB 0.573 69.387 68.868 -0.089 0.000 1.127 41 T HN 0.779 nan 8.240 nan 0.000 0.514 42 G N 0.538 109.243 108.800 -0.159 0.000 2.753 42 G HA2 0.604 4.564 3.960 0.000 0.000 0.285 42 G HA3 0.604 4.564 3.960 0.000 0.000 0.285 42 G C -0.919 173.822 174.900 -0.266 0.000 1.344 42 G CA -1.088 43.872 45.100 -0.233 0.000 1.050 42 G HN 0.192 nan 8.290 nan 0.000 0.532 43 F N 0.316 120.144 119.950 -0.203 0.000 2.496 43 F HA 0.204 4.731 4.527 0.000 0.000 0.344 43 F C 1.553 177.294 175.800 -0.098 0.000 1.155 43 F CA 0.060 57.920 58.000 -0.232 0.000 1.302 43 F CB 0.548 39.167 39.000 -0.636 0.000 1.159 43 F HN 0.285 nan 8.300 nan 0.000 0.595 44 Q N 2.364 122.282 119.800 0.197 0.000 2.479 44 Q HA 0.056 4.396 4.340 0.000 0.000 0.267 44 Q C -2.120 174.023 176.000 0.238 0.000 1.071 44 Q CA -1.467 54.430 55.803 0.157 0.000 0.935 44 Q CB -0.205 28.599 28.738 0.110 0.000 1.295 44 Q HN 0.244 nan 8.270 nan 0.000 0.476 45 P HA -0.078 nan 4.420 nan 0.000 0.266 45 P C -0.790 176.620 177.300 0.183 0.000 1.195 45 P CA 0.214 63.440 63.100 0.210 0.000 0.768 45 P CB 0.625 32.416 31.700 0.152 0.000 0.838 46 S N 1.990 117.756 115.700 0.110 0.000 2.545 46 S HA 0.479 4.949 4.470 0.000 0.000 0.275 46 S C 0.552 175.141 174.600 -0.019 0.000 1.299 46 S CA -0.004 58.129 58.200 -0.111 0.000 1.048 46 S CB -0.282 62.698 63.200 -0.365 0.000 0.938 46 S HN 0.458 nan 8.310 nan 0.000 0.496 47 A N 3.408 126.203 122.820 -0.041 0.000 2.624 47 A HA 0.553 4.873 4.320 0.000 0.000 0.287 47 A C 0.217 177.765 177.584 -0.060 0.000 1.087 47 A CA 0.044 52.067 52.037 -0.023 0.000 0.964 47 A CB -0.228 18.699 19.000 -0.121 0.000 1.231 47 A HN 1.210 nan 8.150 nan 0.000 0.551 48 S N -1.393 114.256 115.700 -0.085 0.000 2.579 48 S HA 0.648 5.118 4.470 0.000 0.000 0.272 48 S C -2.616 171.911 174.600 -0.122 0.000 1.141 48 S CA -0.885 57.246 58.200 -0.116 0.000 0.843 48 S CB 1.924 65.029 63.200 -0.158 0.000 1.122 48 S HN -0.093 nan 8.310 nan 0.000 0.468 49 P HA -0.022 nan 4.420 nan 0.000 0.219 49 P C 1.547 178.792 177.300 -0.091 0.000 1.150 49 P CA 0.680 63.745 63.100 -0.058 0.000 0.814 49 P CB -0.153 31.564 31.700 0.028 0.000 0.787 50 V N 1.120 120.936 119.914 -0.164 0.000 2.295 50 V HA -0.247 3.873 4.120 0.000 0.000 0.246 50 V C 2.863 178.851 176.094 -0.176 0.000 1.049 50 V CA 2.354 64.542 62.300 -0.186 0.000 1.024 50 V CB -1.669 29.934 31.823 -0.367 0.000 0.648 50 V HN 0.107 nan 8.190 nan 0.000 0.447 51 A N -0.516 122.171 122.820 -0.221 0.000 1.883 51 A HA -0.260 4.060 4.320 0.000 0.000 0.217 51 A C 2.393 179.695 177.584 -0.470 0.000 1.186 51 A CA 2.635 54.486 52.037 -0.310 0.000 0.624 51 A CB -1.095 17.721 19.000 -0.306 0.000 0.822 51 A HN 0.503 nan 8.150 nan 0.000 0.444 52 T N 0.041 114.381 114.554 -0.357 0.000 2.720 52 T HA -0.211 4.139 4.350 0.000 0.000 0.268 52 T C 2.045 176.704 174.700 -0.069 0.000 1.037 52 T CA 1.814 63.760 62.100 -0.257 0.000 1.144 52 T CB -0.300 68.491 68.868 -0.128 0.000 0.864 52 T HN 0.616 nan 8.240 nan 0.000 0.444 53 Q N -0.071 119.705 119.800 -0.039 0.000 2.170 53 Q HA -0.003 4.337 4.340 0.000 0.000 0.203 53 Q C 2.356 178.437 176.000 0.134 0.000 0.976 53 Q CA 1.025 56.870 55.803 0.069 0.000 0.858 53 Q CB -0.292 28.470 28.738 0.041 0.000 0.907 53 Q HN 0.547 nan 8.270 nan 0.000 0.433 54 I N -0.217 120.362 120.570 0.014 0.000 2.202 54 I HA -0.285 3.885 4.170 0.000 0.000 0.242 54 I C 2.053 178.167 176.117 -0.006 0.000 1.091 54 I CA 1.245 62.535 61.300 -0.018 0.000 1.368 54 I CB -0.392 37.519 38.000 -0.147 0.000 1.058 54 I HN 0.324 nan 8.210 nan 0.000 0.410 55 H N -1.326 117.604 119.070 -0.235 0.000 2.353 55 H HA -0.266 4.290 4.556 0.000 0.000 0.300 55 H C 2.057 177.443 175.328 0.097 0.000 1.090 55 H CA 1.690 57.661 56.048 -0.128 0.000 1.327 55 H CB -0.147 29.591 29.762 -0.040 0.000 1.383 55 H HN 0.485 nan 8.280 nan 0.000 0.508 56 W N 1.467 122.832 121.300 0.108 0.000 2.379 56 W HA -0.156 4.504 4.660 0.000 0.000 0.307 56 W C 2.281 178.855 176.519 0.091 0.000 1.200 56 W CA 0.737 58.124 57.345 0.071 0.000 1.297 56 W CB -0.375 29.087 29.460 0.003 0.000 1.140 56 W HN 0.067 nan 8.180 nan 0.000 0.507 57 L N 1.118 122.508 121.223 0.279 0.000 2.017 57 L HA -0.197 4.143 4.340 0.000 0.000 0.208 57 L C 2.197 179.099 176.870 0.053 0.000 1.073 57 L CA 2.654 57.588 54.840 0.158 0.000 0.745 57 L CB -1.326 40.919 42.059 0.311 0.000 0.894 57 L HN 0.134 nan 8.230 nan 0.000 0.432 58 D N -1.077 119.387 120.400 0.106 0.000 2.144 58 D HA -0.169 4.471 4.640 0.000 0.000 0.199 58 D C 1.942 178.267 176.300 0.041 0.000 0.984 58 D CA 1.266 55.349 54.000 0.139 0.000 0.834 58 D CB 0.070 41.090 40.800 0.368 0.000 0.955 58 D HN 0.493 nan 8.370 nan 0.000 0.465 59 G N 0.195 108.985 108.800 -0.017 0.000 2.404 59 G HA2 -0.268 3.692 3.960 0.000 0.000 0.215 59 G HA3 -0.268 3.692 3.960 0.000 0.000 0.215 59 G C 1.557 176.341 174.900 -0.192 0.000 1.174 59 G CA 0.501 45.543 45.100 -0.096 0.000 0.780 59 G HN 0.385 nan 8.290 nan 0.000 0.537 60 F N 1.291 120.907 119.950 -0.558 0.000 2.065 60 F HA -0.129 4.398 4.527 0.000 0.000 0.298 60 F C 2.469 178.085 175.800 -0.307 0.000 1.112 60 F CA 1.602 59.248 58.000 -0.591 0.000 1.212 60 F CB -0.059 38.305 39.000 -1.060 0.000 0.975 60 F HN 0.105 nan 8.300 nan 0.000 0.476 61 I N -0.228 120.145 120.570 -0.328 0.000 2.315 61 I HA -0.252 3.918 4.170 0.000 0.000 0.248 61 I C 2.253 178.231 176.117 -0.233 0.000 1.117 61 I CA 0.718 61.830 61.300 -0.313 0.000 1.404 61 I CB -0.534 37.407 38.000 -0.098 0.000 1.071 61 I HN 0.260 nan 8.210 nan 0.000 0.419 62 L N 0.604 121.731 121.223 -0.159 0.000 2.042 62 L HA -0.172 4.168 4.340 0.000 0.000 0.210 62 L C 2.438 179.223 176.870 -0.143 0.000 1.076 62 L CA 1.796 56.562 54.840 -0.124 0.000 0.749 62 L CB -0.494 41.510 42.059 -0.091 0.000 0.893 62 L HN -0.016 nan 8.230 nan 0.000 0.432 63 V N -0.175 119.632 119.914 -0.178 0.000 2.287 63 V HA -0.335 3.785 4.120 0.000 0.000 0.248 63 V C 2.494 178.478 176.094 -0.184 0.000 1.053 63 V CA 2.302 64.504 62.300 -0.163 0.000 1.027 63 V CB -0.504 31.222 31.823 -0.162 0.000 0.646 63 V HN 0.432 nan 8.190 nan 0.000 0.447 64 I N 0.355 120.757 120.570 -0.280 0.000 2.179 64 I HA -0.264 3.906 4.170 0.000 0.000 0.242 64 I C 2.320 178.342 176.117 -0.158 0.000 1.088 64 I CA 2.336 63.482 61.300 -0.256 0.000 1.357 64 I CB -0.407 37.367 38.000 -0.376 0.000 1.051 64 I HN 0.392 nan 8.210 nan 0.000 0.409 65 I N -1.053 119.433 120.570 -0.141 0.000 2.546 65 I HA -0.054 4.116 4.170 0.000 0.000 0.255 65 I C 2.567 178.649 176.117 -0.059 0.000 1.163 65 I CA 1.312 62.561 61.300 -0.085 0.000 1.457 65 I CB -0.553 37.404 38.000 -0.072 0.000 1.092 65 I HN 0.038 nan 8.210 nan 0.000 0.434 66 A N 1.698 124.476 122.820 -0.070 0.000 1.898 66 A HA 0.064 4.384 4.320 0.000 0.000 0.216 66 A C 2.602 180.170 177.584 -0.027 0.000 1.181 66 A CA 1.675 53.684 52.037 -0.047 0.000 0.620 66 A CB -0.968 17.999 19.000 -0.055 0.000 0.819 66 A HN 0.571 nan 8.150 nan 0.000 0.442 67 A N 0.094 122.888 122.820 -0.044 0.000 1.883 67 A HA -0.130 4.190 4.320 0.000 0.000 0.217 67 A C 2.123 179.723 177.584 0.027 0.000 1.186 67 A CA 1.641 53.664 52.037 -0.024 0.000 0.624 67 A CB -0.644 18.316 19.000 -0.068 0.000 0.822 67 A HN 0.497 nan 8.150 nan 0.000 0.444 68 I N -0.570 120.005 120.570 0.009 0.000 2.179 68 I HA -0.224 3.946 4.170 0.000 0.000 0.242 68 I C 2.561 178.748 176.117 0.116 0.000 1.088 68 I CA 1.811 63.154 61.300 0.070 0.000 1.357 68 I CB -0.500 37.511 38.000 0.019 0.000 1.051 68 I HN 0.264 nan 8.210 nan 0.000 0.409 69 T N 0.871 115.455 114.554 0.051 0.000 2.821 69 T HA -0.045 4.305 4.350 0.000 0.000 0.267 69 T C 1.904 176.630 174.700 0.043 0.000 1.046 69 T CA 1.162 63.282 62.100 0.034 0.000 1.139 69 T CB -0.191 68.678 68.868 0.002 0.000 0.871 69 T HN 0.220 nan 8.240 nan 0.000 0.454 70 I N 0.378 120.981 120.570 0.055 0.000 2.252 70 I HA -0.102 4.068 4.170 0.000 0.000 0.245 70 I C 2.075 178.253 176.117 0.101 0.000 1.102 70 I CA 1.270 62.604 61.300 0.057 0.000 1.385 70 I CB -0.372 37.654 38.000 0.045 0.000 1.064 70 I HN 0.176 nan 8.210 nan 0.000 0.414 71 F N 1.202 121.143 119.950 -0.016 0.000 2.069 71 F HA -0.272 4.255 4.527 0.000 0.000 0.298 71 F C 2.443 178.246 175.800 0.006 0.000 1.113 71 F CA 1.803 59.800 58.000 -0.006 0.000 1.214 71 F CB -0.201 38.794 39.000 -0.008 0.000 0.978 71 F HN -0.243 nan 8.300 nan 0.000 0.474 72 V N 0.132 120.015 119.914 -0.052 0.000 2.287 72 V HA -0.352 3.768 4.120 0.000 0.000 0.248 72 V C 2.294 178.317 176.094 -0.117 0.000 1.053 72 V CA 2.494 64.708 62.300 -0.143 0.000 1.027 72 V CB -1.110 30.695 31.823 -0.030 0.000 0.646 72 V HN 0.480 nan 8.190 nan 0.000 0.447 73 T N 0.288 114.811 114.554 -0.052 0.000 2.746 73 T HA -0.109 4.242 4.350 0.000 0.000 0.267 73 T C 1.870 176.554 174.700 -0.028 0.000 1.039 73 T CA 1.466 63.548 62.100 -0.029 0.000 1.142 73 T CB -0.269 68.593 68.868 -0.010 0.000 0.866 73 T HN 0.299 nan 8.240 nan 0.000 0.444 74 L N 0.297 121.494 121.223 -0.043 0.000 2.093 74 L HA 0.003 4.343 4.340 0.000 0.000 0.208 74 L C 2.489 179.346 176.870 -0.022 0.000 1.085 74 L CA 0.921 55.745 54.840 -0.026 0.000 0.755 74 L CB -0.610 41.435 42.059 -0.023 0.000 0.904 74 L HN 0.247 nan 8.230 nan 0.000 0.435 75 L N -0.250 120.887 121.223 -0.143 0.000 2.012 75 L HA -0.267 4.073 4.340 0.000 0.000 0.210 75 L C 2.516 179.421 176.870 0.058 0.000 1.073 75 L CA 1.553 56.335 54.840 -0.096 0.000 0.748 75 L CB -0.425 41.455 42.059 -0.299 0.000 0.891 75 L HN 0.210 nan 8.230 nan 0.000 0.431 76 I N -0.427 120.150 120.570 0.012 0.000 2.179 76 I HA -0.333 3.837 4.170 0.000 0.000 0.242 76 I C 2.451 178.629 176.117 0.102 0.000 1.088 76 I CA 1.418 62.750 61.300 0.053 0.000 1.357 76 I CB -0.278 37.732 38.000 0.017 0.000 1.051 76 I HN 0.204 nan 8.210 nan 0.000 0.409 77 L N -0.662 120.615 121.223 0.090 0.000 2.046 77 L HA -0.259 4.081 4.340 0.000 0.000 0.208 77 L C 2.702 179.677 176.870 0.176 0.000 1.077 77 L CA 1.587 56.490 54.840 0.105 0.000 0.747 77 L CB -0.784 41.311 42.059 0.061 0.000 0.896 77 L HN 0.264 nan 8.230 nan 0.000 0.432 78 Y N 0.712 121.061 120.300 0.081 0.000 2.145 78 Y HA -0.296 4.254 4.550 0.000 0.000 0.286 78 Y C 2.530 178.566 175.900 0.228 0.000 1.145 78 Y CA 1.461 59.647 58.100 0.143 0.000 1.148 78 Y CB -0.236 38.275 38.460 0.085 0.000 0.981 78 Y HN 0.106 nan 8.280 nan 0.000 0.507 79 A N -0.338 122.654 122.820 0.286 0.000 1.892 79 A HA -0.225 4.095 4.320 0.000 0.000 0.218 79 A C 2.296 180.024 177.584 0.240 0.000 1.188 79 A CA 2.396 54.645 52.037 0.353 0.000 0.631 79 A CB -1.426 17.776 19.000 0.336 0.000 0.822 79 A HN 0.365 nan 8.150 nan 0.000 0.447 80 V N -2.302 117.715 119.914 0.173 0.000 2.515 80 V HA -0.235 3.886 4.120 0.000 0.000 0.250 80 V C 2.109 178.279 176.094 0.126 0.000 1.058 80 V CA 1.836 64.228 62.300 0.154 0.000 1.064 80 V CB -0.867 31.038 31.823 0.137 0.000 0.675 80 V HN 0.852 nan 8.190 nan 0.000 0.461 81 W N 1.427 122.658 121.300 -0.115 0.000 2.413 81 W HA -0.160 4.500 4.660 0.000 0.000 0.315 81 W C 2.707 179.042 176.519 -0.307 0.000 1.186 81 W CA 1.812 59.041 57.345 -0.194 0.000 1.326 81 W CB -0.269 29.065 29.460 -0.210 0.000 1.153 81 W HN 0.043 nan 8.180 nan 0.000 0.489 82 R N -0.172 119.975 120.500 -0.589 0.000 2.120 82 R HA -0.110 4.230 4.340 0.000 0.000 0.234 82 R C 1.030 176.705 176.300 -1.041 0.000 1.123 82 R CA 1.666 57.083 56.100 -1.137 0.000 0.975 82 R CB -0.983 28.404 30.300 -1.522 0.000 0.866 82 R HN 0.248 nan 8.270 nan 0.000 0.446 83 F N -0.450 119.377 119.950 -0.205 0.000 2.735 83 F HA 0.282 4.809 4.527 0.000 0.000 0.304 83 F C 0.375 176.122 175.800 -0.088 0.000 1.119 83 F CA -0.827 57.102 58.000 -0.119 0.000 1.280 83 F CB -0.384 38.583 39.000 -0.056 0.000 0.994 83 F HN 0.021 nan 8.300 nan 0.000 0.520 84 H N 2.511 121.523 119.070 -0.097 0.000 2.871 84 H HA -0.018 4.538 4.556 0.000 0.000 0.355 84 H C 1.353 176.637 175.328 -0.073 0.000 1.092 84 H CA 0.963 56.962 56.048 -0.081 0.000 1.420 84 H CB 1.037 30.716 29.762 -0.139 0.000 1.400 84 H HN 0.563 nan 8.280 nan 0.000 0.604 85 E N 3.658 123.526 120.200 -0.554 0.000 2.171 85 E HA -0.203 4.148 4.350 0.000 0.000 0.197 85 E C 1.175 177.697 176.600 -0.131 0.000 0.997 85 E CA 0.939 57.161 56.400 -0.296 0.000 0.810 85 E CB 0.102 29.615 29.700 -0.313 0.000 0.738 85 E HN 0.427 nan 8.360 nan 0.000 0.467 86 K N 0.524 120.923 120.400 -0.002 0.000 2.288 86 K HA -0.027 4.293 4.320 0.000 0.000 0.201 86 K C 2.041 178.638 176.600 -0.006 0.000 1.048 86 K CA 0.799 57.123 56.287 0.062 0.000 0.956 86 K CB -0.039 32.550 32.500 0.149 0.000 0.746 86 K HN 0.208 nan 8.250 nan 0.000 0.461 87 R N 0.316 120.792 120.500 -0.040 0.000 2.146 87 R HA 0.038 4.378 4.340 0.000 0.000 0.206 87 R C 0.058 176.290 176.300 -0.113 0.000 1.049 87 R CA 0.413 56.425 56.100 -0.147 0.000 1.029 87 R CB 0.294 30.397 30.300 -0.328 0.000 0.949 87 R HN -0.056 nan 8.270 nan 0.000 0.471 88 N N 0.877 119.538 118.700 -0.065 0.000 2.696 88 N HA 0.133 4.873 4.740 0.000 0.000 0.246 88 N C -0.379 175.128 175.510 -0.006 0.000 1.057 88 N CA -0.200 52.849 53.050 -0.001 0.000 0.867 88 N CB 1.163 39.718 38.487 0.114 0.000 1.141 88 N HN -0.018 nan 8.380 nan 0.000 0.517 89 K N 0.410 120.800 120.400 -0.017 0.000 2.148 89 K HA 0.067 4.387 4.320 0.000 0.000 0.204 89 K C -0.122 176.467 176.600 -0.019 0.000 1.050 89 K CA 0.801 57.073 56.287 -0.025 0.000 0.942 89 K CB 0.361 32.847 32.500 -0.023 0.000 0.724 89 K HN 0.219 nan 8.250 nan 0.000 0.446 90 V N 4.146 124.058 119.914 -0.004 0.000 2.334 90 V HA 0.179 4.299 4.120 0.000 0.000 0.281 90 V C -2.180 173.914 176.094 -0.000 0.000 1.016 90 V CA -1.893 60.404 62.300 -0.004 0.000 0.832 90 V CB 0.995 32.820 31.823 0.003 0.000 0.999 90 V HN 0.145 nan 8.190 nan 0.000 0.439 91 P HA 0.369 nan 4.420 nan 0.000 0.275 91 P C -0.136 177.136 177.300 -0.047 0.000 1.227 91 P CA -0.066 63.005 63.100 -0.048 0.000 0.781 91 P CB 1.181 32.835 31.700 -0.076 0.000 0.906 92 A N 3.404 126.186 122.820 -0.064 0.000 2.310 92 A HA 0.247 4.567 4.320 0.000 0.000 0.260 92 A C 1.078 178.581 177.584 -0.136 0.000 1.112 92 A CA -0.207 51.810 52.037 -0.033 0.000 0.804 92 A CB 0.196 19.247 19.000 0.086 0.000 1.081 92 A HN 0.597 nan 8.150 nan 0.000 0.499 93 R N -0.786 119.669 120.500 -0.076 0.000 2.531 93 R HA 0.135 4.475 4.340 0.000 0.000 0.316 93 R C -0.479 175.765 176.300 -0.092 0.000 0.955 93 R CA -0.096 55.942 56.100 -0.104 0.000 1.120 93 R CB 0.028 30.311 30.300 -0.028 0.000 1.361 93 R HN 0.724 nan 8.270 nan 0.000 0.534 94 F N 1.218 121.165 119.950 -0.006 0.000 2.589 94 F HA 0.096 4.623 4.527 0.000 0.000 0.352 94 F C 0.994 176.808 175.800 0.023 0.000 1.168 94 F CA 0.328 58.336 58.000 0.013 0.000 1.353 94 F CB 0.478 39.485 39.000 0.012 0.000 1.116 94 F HN -0.143 nan 8.300 nan 0.000 0.608 95 T N -2.152 112.545 114.554 0.239 0.000 3.192 95 T HA 0.236 4.586 4.350 0.000 0.000 0.295 95 T C -0.645 174.226 174.700 0.286 0.000 0.947 95 T CA 0.166 62.362 62.100 0.160 0.000 0.916 95 T CB -1.181 67.732 68.868 0.074 0.000 1.169 95 T HN 1.102 nan 8.240 nan 0.000 0.540 96 H N 0.703 119.906 119.070 0.221 0.000 3.029 96 H HA 0.655 5.211 4.556 0.000 0.000 0.358 96 H C -1.791 173.560 175.328 0.039 0.000 1.129 96 H CA -0.494 55.615 56.048 0.101 0.000 1.230 96 H CB 1.522 31.318 29.762 0.057 0.000 1.827 96 H HN 0.072 nan 8.280 nan 0.000 0.530 97 N N 3.836 122.197 118.700 -0.566 0.000 2.732 97 N HA 0.043 4.783 4.740 0.000 0.000 0.247 97 N C -0.098 175.027 175.510 -0.642 0.000 1.305 97 N CA 0.143 52.880 53.050 -0.522 0.000 0.762 97 N CB 1.700 39.977 38.487 -0.351 0.000 1.361 97 N HN 0.617 nan 8.380 nan 0.000 0.545 98 S N 3.088 118.368 115.700 -0.700 0.000 2.359 98 S HA -0.038 4.432 4.470 0.000 0.000 0.223 98 S C -0.938 173.481 174.600 -0.303 0.000 1.039 98 S CA 1.698 59.638 58.200 -0.433 0.000 1.042 98 S CB -0.340 62.776 63.200 -0.140 0.000 0.915 98 S HN 0.505 nan 8.310 nan 0.000 0.439 99 P HA -0.030 nan 4.420 nan 0.000 0.216 99 P C 1.622 178.769 177.300 -0.256 0.000 1.153 99 P CA 0.619 63.605 63.100 -0.190 0.000 0.848 99 P CB -0.134 31.484 31.700 -0.137 0.000 0.787 100 L N 0.478 121.493 121.223 -0.346 0.000 2.012 100 L HA -0.173 4.167 4.340 0.000 0.000 0.210 100 L C 2.015 178.393 176.870 -0.820 0.000 1.073 100 L CA 1.979 56.545 54.840 -0.457 0.000 0.748 100 L CB -1.288 40.484 42.059 -0.478 0.000 0.891 100 L HN -0.065 nan 8.230 nan 0.000 0.431 101 E N -0.660 118.957 120.200 -0.971 0.000 2.150 101 E HA -0.197 4.153 4.350 0.000 0.000 0.193 101 E C 2.109 178.402 176.600 -0.512 0.000 0.985 101 E CA 1.052 56.777 56.400 -1.124 0.000 0.814 101 E CB -0.049 29.289 29.700 -0.604 0.000 0.752 101 E HN 0.446 nan 8.360 nan 0.000 0.466 102 I N 0.993 121.380 120.570 -0.303 0.000 2.233 102 I HA -0.152 4.018 4.170 0.000 0.000 0.243 102 I C 2.505 178.584 176.117 -0.062 0.000 1.093 102 I CA 0.963 62.191 61.300 -0.120 0.000 1.380 102 I CB -1.493 36.455 38.000 -0.087 0.000 1.067 102 I HN 0.002 nan 8.210 nan 0.000 0.413 103 A N 1.212 123.974 122.820 -0.096 0.000 1.883 103 A HA -0.218 4.102 4.320 0.000 0.000 0.217 103 A C 1.966 179.622 177.584 0.120 0.000 1.186 103 A CA 1.901 53.934 52.037 -0.006 0.000 0.624 103 A CB -1.327 17.657 19.000 -0.027 0.000 0.822 103 A HN 0.670 nan 8.150 nan 0.000 0.444 104 W N 0.383 121.694 121.300 0.018 0.000 2.961 104 W HA 0.172 4.832 4.660 0.001 0.000 0.240 104 W C 0.938 177.473 176.519 0.027 0.000 1.305 104 W CA 0.995 58.359 57.345 0.033 0.000 1.465 104 W CB -1.576 27.917 29.460 0.054 0.000 1.135 104 W HN 0.124 nan 8.180 nan 0.000 0.688 105 T N 1.154 115.930 114.554 0.370 0.000 2.983 105 T HA 0.071 4.421 4.350 0.000 0.000 0.250 105 T C 1.959 176.739 174.700 0.134 0.000 1.037 105 T CA 1.319 63.562 62.100 0.238 0.000 1.142 105 T CB -0.062 68.917 68.868 0.185 0.000 0.876 105 T HN 0.124 nan 8.240 nan 0.000 0.455 106 I N 1.138 121.769 120.570 0.102 0.000 2.252 106 I HA -0.120 4.050 4.170 0.000 0.000 0.245 106 I C 2.430 178.583 176.117 0.060 0.000 1.102 106 I CA 0.814 62.153 61.300 0.065 0.000 1.385 106 I CB -0.361 37.663 38.000 0.041 0.000 1.064 106 I HN 0.065 nan 8.210 nan 0.000 0.414 107 V N 1.545 121.501 119.914 0.070 0.000 2.261 107 V HA -0.171 3.949 4.120 0.000 0.000 0.246 107 V C -0.214 175.904 176.094 0.040 0.000 1.047 107 V CA 2.187 64.515 62.300 0.046 0.000 1.015 107 V CB -1.979 29.866 31.823 0.037 0.000 0.642 107 V HN 0.289 nan 8.190 nan 0.000 0.446 108 P HA -0.187 nan 4.420 nan 0.000 0.216 108 P C 1.808 179.131 177.300 0.038 0.000 1.154 108 P CA 1.727 64.850 63.100 0.038 0.000 0.865 108 P CB -0.091 31.636 31.700 0.045 0.000 0.789 109 I N -1.415 119.183 120.570 0.047 0.000 2.208 109 I HA -0.223 3.947 4.170 0.000 0.000 0.245 109 I C 2.214 178.355 176.117 0.042 0.000 1.097 109 I CA 1.375 62.702 61.300 0.043 0.000 1.363 109 I CB -0.765 37.262 38.000 0.045 0.000 1.051 109 I HN -0.161 nan 8.210 nan 0.000 0.413 110 V N 1.142 121.080 119.914 0.040 0.000 2.295 110 V HA -0.278 3.842 4.120 0.000 0.000 0.246 110 V C 2.325 178.450 176.094 0.051 0.000 1.049 110 V CA 1.892 64.217 62.300 0.041 0.000 1.024 110 V CB -0.415 31.429 31.823 0.035 0.000 0.648 110 V HN 0.324 nan 8.190 nan 0.000 0.447 111 I N -0.383 120.210 120.570 0.038 0.000 2.208 111 I HA -0.298 3.872 4.170 0.000 0.000 0.245 111 I C 2.309 178.458 176.117 0.053 0.000 1.097 111 I CA 1.733 63.053 61.300 0.033 0.000 1.363 111 I CB -0.353 37.644 38.000 -0.006 0.000 1.051 111 I HN 0.262 nan 8.210 nan 0.000 0.413 112 L N -0.375 120.877 121.223 0.048 0.000 2.093 112 L HA -0.155 4.185 4.340 0.000 0.000 0.208 112 L C 2.539 179.458 176.870 0.081 0.000 1.085 112 L CA 0.765 55.641 54.840 0.059 0.000 0.755 112 L CB -0.540 41.547 42.059 0.047 0.000 0.904 112 L HN 0.068 nan 8.230 nan 0.000 0.435 113 V N 0.161 120.117 119.914 0.070 0.000 2.343 113 V HA -0.296 3.824 4.120 0.000 0.000 0.247 113 V C 2.774 178.922 176.094 0.090 0.000 1.051 113 V CA 1.839 64.178 62.300 0.064 0.000 1.036 113 V CB -0.917 30.931 31.823 0.042 0.000 0.654 113 V HN 0.480 nan 8.190 nan 0.000 0.451 114 A N -0.033 122.866 122.820 0.132 0.000 1.902 114 A HA -0.180 4.140 4.320 0.000 0.000 0.217 114 A C 2.187 180.012 177.584 0.402 0.000 1.181 114 A CA 1.957 54.134 52.037 0.233 0.000 0.623 114 A CB -0.554 18.622 19.000 0.293 0.000 0.818 114 A HN 0.504 nan 8.150 nan 0.000 0.443 115 I N -0.283 120.498 120.570 0.353 0.000 2.163 115 I HA -0.230 3.940 4.170 0.000 0.000 0.243 115 I C 2.717 179.034 176.117 0.332 0.000 1.085 115 I CA 1.221 62.770 61.300 0.415 0.000 1.347 115 I CB -0.695 37.426 38.000 0.201 0.000 1.044 115 I HN 0.404 nan 8.210 nan 0.000 0.408 116 G N 0.443 109.361 108.800 0.197 0.000 2.442 116 G HA2 -0.252 3.708 3.960 0.000 0.000 0.219 116 G HA3 -0.252 3.708 3.960 0.000 0.000 0.219 116 G C 1.845 176.804 174.900 0.099 0.000 1.141 116 G CA 0.834 46.017 45.100 0.138 0.000 0.763 116 G HN 0.506 nan 8.290 nan 0.000 0.554 117 A N 0.044 122.887 122.820 0.039 0.000 1.972 117 A HA 0.181 4.501 4.320 0.000 0.000 0.219 117 A C 2.109 179.555 177.584 -0.231 0.000 1.169 117 A CA 1.180 53.128 52.037 -0.148 0.000 0.635 117 A CB -0.397 18.432 19.000 -0.285 0.000 0.810 117 A HN 0.364 nan 8.150 nan 0.000 0.446 118 F N -1.367 118.652 119.950 0.116 0.000 2.530 118 F HA 0.046 4.573 4.527 0.000 0.000 0.292 118 F C 2.775 178.677 175.800 0.169 0.000 1.109 118 F CA 0.921 58.995 58.000 0.122 0.000 1.450 118 F CB 0.057 39.131 39.000 0.123 0.000 1.114 118 F HN 0.245 nan 8.300 nan 0.000 0.560 119 S N 0.288 116.194 115.700 0.343 0.000 2.395 119 S HA -0.049 4.421 4.470 0.000 0.000 0.225 119 S C 2.052 176.784 174.600 0.219 0.000 1.027 119 S CA 0.769 59.137 58.200 0.280 0.000 0.965 119 S CB -0.282 63.067 63.200 0.248 0.000 0.812 119 S HN 0.289 nan 8.310 nan 0.000 0.482 120 L N 1.462 122.788 121.223 0.171 0.000 2.046 120 L HA -0.010 4.330 4.340 0.000 0.000 0.208 120 L C -0.833 176.147 176.870 0.183 0.000 1.077 120 L CA 1.241 56.186 54.840 0.176 0.000 0.747 120 L CB -1.351 40.753 42.059 0.075 0.000 0.896 120 L HN 0.279 nan 8.230 nan 0.000 0.432 121 P HA -0.140 nan 4.420 nan 0.000 0.215 121 P C 1.911 179.314 177.300 0.170 0.000 1.153 121 P CA 1.155 64.297 63.100 0.071 0.000 0.853 121 P CB 0.038 31.748 31.700 0.017 0.000 0.788 122 V N -0.433 119.589 119.914 0.180 0.000 2.332 122 V HA -0.227 3.893 4.120 0.000 0.000 0.248 122 V C 2.391 178.604 176.094 0.198 0.000 1.055 122 V CA 1.673 64.081 62.300 0.180 0.000 1.038 122 V CB -1.247 30.692 31.823 0.194 0.000 0.651 122 V HN 0.067 nan 8.190 nan 0.000 0.450 123 L N -0.707 120.657 121.223 0.234 0.000 2.027 123 L HA -0.067 4.273 4.340 0.000 0.000 0.206 123 L C 2.179 179.173 176.870 0.207 0.000 1.074 123 L CA 1.950 56.913 54.840 0.206 0.000 0.745 123 L CB -0.728 41.460 42.059 0.214 0.000 0.898 123 L HN 0.211 nan 8.230 nan 0.000 0.433 124 F N 0.264 120.263 119.950 0.081 0.000 2.126 124 F HA -0.219 4.308 4.527 0.000 0.000 0.299 124 F C 2.513 178.377 175.800 0.107 0.000 1.096 124 F CA 1.849 59.895 58.000 0.076 0.000 1.255 124 F CB -1.047 37.982 39.000 0.048 0.000 0.997 124 F HN 0.313 nan 8.300 nan 0.000 0.479 125 N N 0.020 118.900 118.700 0.300 0.000 2.104 125 N HA -0.212 4.528 4.740 0.000 0.000 0.190 125 N C 1.840 177.587 175.510 0.395 0.000 1.024 125 N CA 1.455 54.674 53.050 0.282 0.000 0.853 125 N CB -0.234 38.394 38.487 0.235 0.000 1.008 125 N HN 0.345 nan 8.380 nan 0.000 0.424 126 Q N -1.006 118.959 119.800 0.275 0.000 2.084 126 Q HA -0.096 4.244 4.340 0.000 0.000 0.202 126 Q C 1.270 177.438 176.000 0.280 0.000 0.978 126 Q CA 1.183 57.113 55.803 0.210 0.000 0.844 126 Q CB 0.125 28.913 28.738 0.084 0.000 0.898 126 Q HN 0.473 nan 8.270 nan 0.000 0.426 127 Q N -0.147 119.759 119.800 0.176 0.000 2.384 127 Q HA 0.083 4.423 4.340 0.000 0.000 0.207 127 Q C -0.285 175.764 176.000 0.082 0.000 0.904 127 Q CA 0.311 56.172 55.803 0.096 0.000 0.933 127 Q CB 0.718 29.430 28.738 -0.044 0.000 1.077 127 Q HN 0.362 nan 8.270 nan 0.000 0.522 128 E N 1.700 121.954 120.200 0.091 0.000 2.070 128 E HA 0.109 4.460 4.350 0.000 0.000 0.282 128 E C -0.360 176.191 176.600 -0.081 0.000 1.104 128 E CA -0.218 56.183 56.400 0.002 0.000 0.876 128 E CB 0.714 30.418 29.700 0.006 0.000 1.055 128 E HN 0.049 nan 8.360 nan 0.000 0.401 129 I N 5.982 126.502 120.570 -0.084 0.000 2.505 129 I HA 0.104 4.274 4.170 0.000 0.000 0.287 129 I C -1.709 174.223 176.117 -0.308 0.000 1.104 129 I CA -1.954 59.243 61.300 -0.172 0.000 1.387 129 I CB -0.709 37.265 38.000 -0.043 0.000 1.404 129 I HN 0.282 nan 8.210 nan 0.000 0.528 130 P HA 0.262 nan 4.420 nan 0.000 0.277 130 P C -0.365 176.766 177.300 -0.281 0.000 1.271 130 P CA -0.735 62.100 63.100 -0.441 0.000 0.795 130 P CB 0.585 31.887 31.700 -0.663 0.000 1.101 131 E N -0.252 119.820 120.200 -0.213 0.000 2.415 131 E HA 0.282 4.632 4.350 0.000 0.000 0.263 131 E C -0.133 176.376 176.600 -0.151 0.000 0.995 131 E CA -0.222 56.088 56.400 -0.151 0.000 0.915 131 E CB 0.260 29.890 29.700 -0.118 0.000 0.951 131 E HN 0.431 nan 8.360 nan 0.000 0.449 132 A N 3.751 126.500 122.820 -0.119 0.000 2.409 132 A HA 0.046 4.366 4.320 0.000 0.000 0.262 132 A C 0.361 177.891 177.584 -0.090 0.000 1.113 132 A CA -0.503 51.466 52.037 -0.113 0.000 0.790 132 A CB 0.388 19.332 19.000 -0.094 0.000 1.046 132 A HN 0.631 nan 8.150 nan 0.000 0.496 133 D N 0.925 121.265 120.400 -0.100 0.000 2.183 133 D HA 0.076 4.716 4.640 0.000 0.000 0.205 133 D C 0.139 176.412 176.300 -0.044 0.000 0.962 133 D CA 1.388 55.347 54.000 -0.068 0.000 0.849 133 D CB 0.265 41.016 40.800 -0.081 0.000 0.978 133 D HN 0.261 nan 8.370 nan 0.000 0.488 134 V N 0.336 120.200 119.914 -0.085 0.000 2.760 134 V HA 0.355 4.475 4.120 0.000 0.000 0.309 134 V C -0.342 175.699 176.094 -0.088 0.000 1.077 134 V CA -0.615 61.657 62.300 -0.046 0.000 0.910 134 V CB 2.449 34.210 31.823 -0.102 0.000 1.008 134 V HN -0.163 nan 8.190 nan 0.000 0.424 135 T N 3.591 118.121 114.554 -0.040 0.000 2.812 135 T HA 0.679 5.029 4.350 0.000 0.000 0.282 135 T C -0.781 173.819 174.700 -0.167 0.000 0.990 135 T CA -0.412 61.632 62.100 -0.094 0.000 0.960 135 T CB 1.643 70.480 68.868 -0.050 0.000 0.948 135 T HN 0.387 nan 8.240 nan 0.000 0.438 136 V N 3.604 123.365 119.914 -0.255 0.000 2.531 136 V HA 0.504 4.624 4.120 0.000 0.000 0.301 136 V C -0.105 175.827 176.094 -0.270 0.000 1.034 136 V CA -1.032 61.042 62.300 -0.376 0.000 0.865 136 V CB 2.007 33.530 31.823 -0.500 0.000 0.995 136 V HN 0.725 nan 8.190 nan 0.000 0.424 137 K N 3.668 123.938 120.400 -0.216 0.000 2.234 137 K HA 0.688 5.008 4.320 0.000 0.000 0.277 137 K C -1.292 175.165 176.600 -0.239 0.000 1.038 137 K CA -0.350 55.824 56.287 -0.188 0.000 0.888 137 K CB 1.475 33.909 32.500 -0.110 0.000 1.091 137 K HN 0.520 nan 8.250 nan 0.000 0.467 138 V N 3.673 123.393 119.914 -0.324 0.000 2.417 138 V HA 0.334 4.454 4.120 0.000 0.000 0.291 138 V C -0.443 175.503 176.094 -0.246 0.000 1.024 138 V CA -0.705 61.329 62.300 -0.442 0.000 0.861 138 V CB 1.852 33.198 31.823 -0.796 0.000 0.985 138 V HN 0.827 nan 8.190 nan 0.000 0.436 139 T N 3.325 117.770 114.554 -0.181 0.000 2.824 139 T HA 0.583 4.933 4.350 0.000 0.000 0.282 139 T C 0.312 174.850 174.700 -0.270 0.000 0.993 139 T CA -0.418 61.546 62.100 -0.225 0.000 0.967 139 T CB 1.634 70.308 68.868 -0.323 0.000 0.960 139 T HN 0.924 nan 8.240 nan 0.000 0.441 140 G N 2.081 110.613 108.800 -0.446 0.000 2.338 140 G HA2 0.584 4.544 3.960 0.000 0.000 0.298 140 G HA3 0.584 4.544 3.960 0.000 0.000 0.298 140 G C -1.409 172.712 174.900 -1.299 0.000 1.140 140 G CA -0.239 44.205 45.100 -1.093 0.000 0.860 140 G HN 0.585 nan 8.290 nan 0.000 0.470 141 Y N -0.278 119.189 120.300 -1.389 0.000 2.602 141 Y HA 0.374 4.924 4.550 0.000 0.000 0.342 141 Y C 0.512 175.720 175.900 -1.153 0.000 1.029 141 Y CA -0.893 56.536 58.100 -1.118 0.000 1.080 141 Y CB 1.949 39.538 38.460 -1.452 0.000 1.284 141 Y HN 0.409 nan 8.280 nan 0.000 0.485 142 Q N 2.040 121.425 119.800 -0.691 0.000 2.344 142 Q HA 0.125 4.465 4.340 0.000 0.000 0.253 142 Q C -1.383 174.254 176.000 -0.606 0.000 1.050 142 Q CA 0.087 55.102 55.803 -1.314 0.000 0.912 142 Q CB 0.594 28.191 28.738 -1.902 0.000 1.258 142 Q HN 0.505 nan 8.270 nan 0.000 0.443 143 W N 5.646 127.082 121.300 0.226 0.000 2.492 143 W HA 0.264 4.924 4.660 0.000 0.000 0.287 143 W C -0.918 175.707 176.519 0.176 0.000 1.008 143 W CA -0.635 56.770 57.345 0.101 0.000 1.557 143 W CB 0.433 30.003 29.460 0.185 0.000 1.419 143 W HN 0.607 nan 8.180 nan 0.000 0.408 144 Y N -0.782 119.450 120.300 -0.113 0.000 2.814 144 Y HA 0.603 5.153 4.550 0.000 0.000 0.348 144 Y C -1.857 173.818 175.900 -0.375 0.000 1.245 144 Y CA -2.505 55.492 58.100 -0.171 0.000 1.086 144 Y CB 0.523 38.804 38.460 -0.297 0.000 1.373 144 Y HN 0.045 nan 8.280 nan 0.000 0.451 145 W N 0.627 121.984 121.300 0.095 0.000 2.689 145 W HA 0.752 5.412 4.660 0.000 0.000 0.340 145 W C -0.005 176.514 176.519 -0.000 0.000 1.060 145 W CA -1.033 56.292 57.345 -0.032 0.000 1.218 145 W CB 2.499 31.951 29.460 -0.013 0.000 1.410 145 W HN 0.899 nan 8.180 nan 0.000 0.528 146 G N 1.546 110.439 108.800 0.154 0.000 2.415 146 G HA2 0.642 4.602 3.960 0.000 0.000 0.327 146 G HA3 0.642 4.602 3.960 0.000 0.000 0.327 146 G C -2.147 172.562 174.900 -0.318 0.000 1.182 146 G CA -0.498 44.654 45.100 0.086 0.000 0.924 146 G HN 0.395 nan 8.290 nan 0.000 0.470 147 Y N 0.175 120.369 120.300 -0.177 0.000 2.393 147 Y HA 0.577 5.127 4.550 0.000 0.000 0.341 147 Y C 0.317 176.052 175.900 -0.275 0.000 0.988 147 Y CA -0.796 57.096 58.100 -0.346 0.000 1.078 147 Y CB 2.678 40.755 38.460 -0.639 0.000 1.203 147 Y HN 0.520 nan 8.280 nan 0.000 0.453 148 E N 2.279 122.474 120.200 -0.010 0.000 2.263 148 E HA 0.319 4.669 4.350 0.000 0.000 0.268 148 E C -2.055 174.600 176.600 0.090 0.000 0.884 148 E CA -0.820 55.636 56.400 0.094 0.000 0.766 148 E CB 1.137 30.868 29.700 0.051 0.000 1.196 148 E HN 0.628 nan 8.360 nan 0.000 0.416 149 Y N 5.441 125.804 120.300 0.105 0.000 2.595 149 Y HA 0.236 4.786 4.550 0.000 0.000 0.336 149 Y C -1.551 174.397 175.900 0.081 0.000 0.996 149 Y CA -2.135 56.039 58.100 0.123 0.000 1.260 149 Y CB 1.014 39.594 38.460 0.199 0.000 1.108 149 Y HN 0.478 nan 8.280 nan 0.000 0.509 150 P HA -0.173 nan 4.420 nan 0.000 0.216 150 P C 0.645 178.005 177.300 0.100 0.000 1.150 150 P CA 1.502 64.661 63.100 0.098 0.000 0.837 150 P CB 0.601 32.329 31.700 0.047 0.000 0.786 151 D N -0.142 120.326 120.400 0.114 0.000 2.263 151 D HA -0.115 4.525 4.640 0.000 0.000 0.208 151 D C 1.495 177.847 176.300 0.086 0.000 0.971 151 D CA 1.031 55.088 54.000 0.095 0.000 0.867 151 D CB -0.083 40.781 40.800 0.107 0.000 0.929 151 D HN 0.333 nan 8.370 nan 0.000 0.492 152 E N -0.096 120.175 120.200 0.118 0.000 2.539 152 E HA 0.047 4.397 4.350 0.000 0.000 0.215 152 E C -0.014 176.612 176.600 0.043 0.000 0.965 152 E CA -0.061 56.368 56.400 0.047 0.000 1.019 152 E CB 0.520 30.229 29.700 0.014 0.000 1.059 152 E HN 0.297 nan 8.360 nan 0.000 0.496 153 E N 0.796 121.053 120.200 0.096 0.000 2.360 153 E HA -0.205 4.145 4.350 0.000 0.000 0.238 153 E C -0.424 176.247 176.600 0.117 0.000 1.186 153 E CA 0.329 56.794 56.400 0.109 0.000 0.719 153 E CB -1.565 28.198 29.700 0.105 0.000 1.236 153 E HN 0.317 nan 8.360 nan 0.000 0.386 154 I N 1.125 121.772 120.570 0.128 0.000 2.377 154 I HA 0.289 4.459 4.170 0.000 0.000 0.293 154 I C 0.390 176.675 176.117 0.280 0.000 0.987 154 I CA -0.441 60.936 61.300 0.129 0.000 1.185 154 I CB 1.625 39.542 38.000 -0.139 0.000 1.341 154 I HN 0.100 nan 8.210 nan 0.000 0.455 155 S N 6.513 122.397 115.700 0.307 0.000 2.540 155 S HA 0.862 5.332 4.470 0.000 0.000 0.275 155 S C -0.882 173.967 174.600 0.415 0.000 1.123 155 S CA -0.638 57.724 58.200 0.270 0.000 0.907 155 S CB 1.943 65.252 63.200 0.181 0.000 1.081 155 S HN 0.563 nan 8.310 nan 0.000 0.476 156 F N -1.045 119.097 119.950 0.321 0.000 2.741 156 F HA 0.896 5.423 4.527 0.000 0.000 0.311 156 F C -1.175 174.832 175.800 0.346 0.000 1.149 156 F CA -1.071 57.119 58.000 0.316 0.000 0.930 156 F CB 0.568 39.777 39.000 0.348 0.000 1.312 156 F HN 0.490 nan 8.300 nan 0.000 0.450 157 E N 0.194 120.681 120.200 0.477 0.000 2.221 157 E HA 0.638 4.988 4.350 0.000 0.000 0.268 157 E C -1.343 175.464 176.600 0.345 0.000 0.933 157 E CA -1.065 55.496 56.400 0.268 0.000 0.809 157 E CB 1.970 31.637 29.700 -0.055 0.000 1.190 157 E HN 0.665 nan 8.360 nan 0.000 0.406 158 S N 1.744 117.573 115.700 0.216 0.000 2.756 158 S HA 0.497 4.967 4.470 0.000 0.000 0.303 158 S C -1.714 172.987 174.600 0.168 0.000 1.135 158 S CA -0.550 57.879 58.200 0.380 0.000 1.066 158 S CB -0.085 63.556 63.200 0.735 0.000 1.008 158 S HN 0.396 nan 8.310 nan 0.000 0.482 159 Y N 2.609 123.130 120.300 0.369 0.000 2.446 159 Y HA 0.472 5.022 4.550 0.000 0.000 0.338 159 Y C 0.601 176.659 175.900 0.263 0.000 1.055 159 Y CA -1.098 57.181 58.100 0.299 0.000 1.101 159 Y CB 1.275 39.843 38.460 0.180 0.000 1.221 159 Y HN 0.559 nan 8.280 nan 0.000 0.460 160 M N 3.396 123.230 119.600 0.391 0.000 2.251 160 M HA 0.148 4.629 4.480 0.000 0.000 0.343 160 M C -0.677 175.766 176.300 0.238 0.000 1.245 160 M CA 0.334 55.786 55.300 0.254 0.000 1.061 160 M CB 0.181 32.897 32.600 0.194 0.000 1.723 160 M HN 0.604 nan 8.290 nan 0.000 0.449 161 I N 5.334 126.024 120.570 0.200 0.000 2.581 161 I HA 0.073 4.243 4.170 0.000 0.000 0.285 161 I C 1.183 177.463 176.117 0.272 0.000 1.129 161 I CA 1.023 62.450 61.300 0.212 0.000 1.397 161 I CB 0.054 38.176 38.000 0.203 0.000 1.399 161 I HN 1.081 nan 8.210 nan 0.000 0.537 162 G N 3.704 112.632 108.800 0.213 0.000 2.211 162 G HA2 -0.237 3.723 3.960 0.000 0.000 0.201 162 G HA3 -0.237 3.723 3.960 0.000 0.000 0.201 162 G C 0.291 175.269 174.900 0.129 0.000 0.997 162 G CA 0.019 45.252 45.100 0.221 0.000 0.652 162 G HN 0.700 nan 8.290 nan 0.000 0.500 163 S N 0.652 116.426 115.700 0.123 0.000 2.600 163 S HA 0.538 5.008 4.470 0.000 0.000 0.265 163 S C -0.801 173.820 174.600 0.034 0.000 1.325 163 S CA -0.294 57.956 58.200 0.083 0.000 1.002 163 S CB 1.787 65.098 63.200 0.184 0.000 0.921 163 S HN -0.001 nan 8.310 nan 0.000 0.554 164 P HA -0.097 nan 4.420 nan 0.000 0.216 164 P C 1.447 178.713 177.300 -0.056 0.000 1.150 164 P CA 1.927 65.021 63.100 -0.011 0.000 0.843 164 P CB -0.259 31.449 31.700 0.014 0.000 0.787 165 A N -0.751 122.003 122.820 -0.110 0.000 2.067 165 A HA -0.119 4.201 4.320 0.000 0.000 0.219 165 A C 1.912 179.359 177.584 -0.228 0.000 1.158 165 A CA 2.038 53.883 52.037 -0.321 0.000 0.661 165 A CB -1.593 16.896 19.000 -0.851 0.000 0.801 165 A HN 0.351 nan 8.150 nan 0.000 0.452 166 T N -5.101 109.404 114.554 -0.082 0.000 3.145 166 T HA 0.441 4.791 4.350 0.000 0.000 0.255 166 T C 1.160 175.854 174.700 -0.009 0.000 1.039 166 T CA 0.939 63.030 62.100 -0.015 0.000 0.928 166 T CB 0.121 69.029 68.868 0.067 0.000 1.029 166 T HN 1.613 nan 8.240 nan 0.000 0.554 167 G N -0.040 108.742 108.800 -0.029 0.000 2.141 167 G HA2 -0.026 3.934 3.960 0.000 0.000 0.242 167 G HA3 -0.026 3.934 3.960 0.000 0.000 0.242 167 G C 0.399 175.288 174.900 -0.019 0.000 0.982 167 G CA -0.247 44.838 45.100 -0.024 0.000 0.662 167 G HN 1.036 nan 8.290 nan 0.000 0.527 168 G N -0.400 108.394 108.800 -0.011 0.000 2.642 168 G HA2 0.623 4.583 3.960 0.000 0.000 0.291 168 G HA3 0.623 4.583 3.960 0.000 0.000 0.291 168 G C -0.059 174.821 174.900 -0.033 0.000 1.345 168 G CA 0.400 45.489 45.100 -0.019 0.000 1.043 168 G HN 0.668 nan 8.290 nan 0.000 0.528 169 D N -1.775 118.593 120.400 -0.053 0.000 2.952 169 D HA 0.135 4.775 4.640 0.000 0.000 0.373 169 D C 0.294 176.502 176.300 -0.154 0.000 1.360 169 D CA -0.887 53.063 54.000 -0.083 0.000 0.788 169 D CB -0.467 40.295 40.800 -0.063 0.000 1.192 169 D HN 0.243 nan 8.370 nan 0.000 0.462 170 N N 0.784 119.379 118.700 -0.176 0.000 2.829 170 N HA -0.185 4.555 4.740 0.000 0.000 0.250 170 N C -0.570 174.880 175.510 -0.099 0.000 1.090 170 N CA 1.035 53.844 53.050 -0.403 0.000 0.781 170 N CB -1.033 36.762 38.487 -1.152 0.000 1.124 170 N HN 0.740 nan 8.380 nan 0.000 0.559 171 R N -1.457 119.080 120.500 0.061 0.000 2.837 171 R HA 0.674 5.014 4.340 0.000 0.000 0.271 171 R C 0.033 176.116 176.300 -0.361 0.000 0.993 171 R CA -1.038 55.090 56.100 0.047 0.000 0.931 171 R CB 0.932 31.219 30.300 -0.022 0.000 1.206 171 R HN -0.051 nan 8.270 nan 0.000 0.474 172 M N 2.097 121.338 119.600 -0.599 0.000 2.248 172 M HA 0.252 4.732 4.480 0.000 0.000 0.337 172 M C -0.838 175.253 176.300 -0.348 0.000 1.121 172 M CA 0.828 55.683 55.300 -0.743 0.000 1.155 172 M CB 0.790 33.077 32.600 -0.522 0.000 1.514 172 M HN 0.892 nan 8.290 nan 0.000 0.452 173 S N 3.295 118.817 115.700 -0.297 0.000 2.587 173 S HA 0.625 5.095 4.470 0.000 0.000 0.269 173 S C -2.673 171.845 174.600 -0.137 0.000 1.154 173 S CA -0.988 57.111 58.200 -0.168 0.000 0.824 173 S CB 0.993 64.112 63.200 -0.136 0.000 1.118 173 S HN 0.524 nan 8.310 nan 0.000 0.462 174 P HA -0.076 nan 4.420 nan 0.000 0.216 174 P C 0.931 178.196 177.300 -0.059 0.000 1.150 174 P CA 1.515 64.576 63.100 -0.066 0.000 0.843 174 P CB 0.014 31.686 31.700 -0.047 0.000 0.787 175 E N -0.774 119.390 120.200 -0.061 0.000 2.051 175 E HA -0.115 4.235 4.350 0.000 0.000 0.192 175 E C 2.061 178.632 176.600 -0.047 0.000 0.991 175 E CA 0.948 57.322 56.400 -0.045 0.000 0.799 175 E CB -1.338 28.337 29.700 -0.041 0.000 0.748 175 E HN -0.005 nan 8.360 nan 0.000 0.449 176 V N 1.126 120.987 119.914 -0.088 0.000 2.343 176 V HA -0.290 3.830 4.120 0.000 0.000 0.247 176 V C 2.375 178.424 176.094 -0.074 0.000 1.051 176 V CA 2.131 64.371 62.300 -0.100 0.000 1.036 176 V CB -0.473 31.205 31.823 -0.241 0.000 0.654 176 V HN 0.323 nan 8.190 nan 0.000 0.451 177 E N -0.076 120.066 120.200 -0.097 0.000 2.058 177 E HA -0.342 4.009 4.350 0.000 0.000 0.194 177 E C 2.253 178.853 176.600 0.000 0.000 0.997 177 E CA 1.818 58.189 56.400 -0.049 0.000 0.801 177 E CB -0.161 29.505 29.700 -0.056 0.000 0.746 177 E HN 0.541 nan 8.360 nan 0.000 0.450 178 Q N 0.629 120.425 119.800 -0.005 0.000 2.096 178 Q HA -0.206 4.135 4.340 0.000 0.000 0.204 178 Q C 2.025 178.044 176.000 0.033 0.000 0.982 178 Q CA 2.050 57.860 55.803 0.011 0.000 0.850 178 Q CB -0.104 28.635 28.738 0.001 0.000 0.901 178 Q HN 0.418 nan 8.270 nan 0.000 0.422 179 Q N -0.584 119.239 119.800 0.038 0.000 2.124 179 Q HA -0.136 4.205 4.340 0.000 0.000 0.202 179 Q C 2.144 178.217 176.000 0.122 0.000 0.977 179 Q CA 1.427 57.272 55.803 0.071 0.000 0.850 179 Q CB -0.139 28.641 28.738 0.071 0.000 0.901 179 Q HN 0.383 nan 8.270 nan 0.000 0.429 180 L N 0.145 121.448 121.223 0.133 0.000 2.017 180 L HA -0.218 4.122 4.340 0.000 0.000 0.208 180 L C 2.299 179.286 176.870 0.195 0.000 1.073 180 L CA 1.081 56.052 54.840 0.219 0.000 0.745 180 L CB -0.369 41.802 42.059 0.185 0.000 0.894 180 L HN 0.240 nan 8.230 nan 0.000 0.432 181 I N -0.341 120.293 120.570 0.107 0.000 2.163 181 I HA -0.299 3.871 4.170 0.000 0.000 0.243 181 I C 2.405 178.542 176.117 0.032 0.000 1.085 181 I CA 1.475 62.813 61.300 0.062 0.000 1.347 181 I CB -0.262 37.761 38.000 0.038 0.000 1.044 181 I HN 0.280 nan 8.210 nan 0.000 0.408 182 E N 0.555 120.779 120.200 0.041 0.000 2.204 182 E HA -0.130 4.220 4.350 0.000 0.000 0.194 182 E C 2.073 178.683 176.600 0.016 0.000 0.989 182 E CA 0.963 57.377 56.400 0.024 0.000 0.824 182 E CB -0.094 29.625 29.700 0.032 0.000 0.756 182 E HN 0.503 nan 8.360 nan 0.000 0.477 183 A N 0.191 123.041 122.820 0.050 0.000 2.208 183 A HA 0.228 4.548 4.320 0.000 0.000 0.209 183 A C 1.628 179.040 177.584 -0.287 0.000 1.161 183 A CA 0.831 52.881 52.037 0.022 0.000 0.782 183 A CB -0.123 19.036 19.000 0.265 0.000 0.816 183 A HN 0.316 nan 8.150 nan 0.000 0.477 184 G N -2.736 105.907 108.800 -0.262 0.000 2.134 184 G HA2 -0.227 3.733 3.960 0.000 0.000 0.209 184 G HA3 -0.227 3.733 3.960 0.000 0.000 0.209 184 G C -0.059 174.557 174.900 -0.474 0.000 0.993 184 G CA 0.346 45.218 45.100 -0.380 0.000 0.669 184 G HN 0.430 nan 8.290 nan 0.000 0.519 185 Y N 0.406 120.752 120.300 0.077 0.000 3.012 185 Y HA 0.839 5.389 4.550 0.000 0.000 0.324 185 Y C 0.955 176.893 175.900 0.064 0.000 1.342 185 Y CA -0.400 57.755 58.100 0.091 0.000 1.076 185 Y CB 0.839 39.374 38.460 0.125 0.000 1.372 185 Y HN 0.649 nan 8.280 nan 0.000 0.688 186 S N -0.924 114.932 115.700 0.260 0.000 2.705 186 S HA 0.365 4.835 4.470 0.000 0.000 0.280 186 S C 0.339 175.011 174.600 0.120 0.000 1.174 186 S CA -0.799 57.486 58.200 0.141 0.000 0.823 186 S CB 1.641 64.903 63.200 0.102 0.000 1.162 186 S HN 0.696 nan 8.310 nan 0.000 0.487 187 R N 0.271 120.815 120.500 0.074 0.000 2.159 187 R HA -0.075 4.265 4.340 0.000 0.000 0.237 187 R C 0.451 176.801 176.300 0.084 0.000 1.131 187 R CA 1.794 57.929 56.100 0.059 0.000 0.982 187 R CB -0.965 29.341 30.300 0.010 0.000 0.868 187 R HN 0.586 nan 8.270 nan 0.000 0.453 188 D N 1.222 121.661 120.400 0.066 0.000 2.263 188 D HA -0.124 4.516 4.640 0.000 0.000 0.208 188 D C 0.783 177.089 176.300 0.010 0.000 0.971 188 D CA 1.165 55.194 54.000 0.048 0.000 0.867 188 D CB 0.030 40.857 40.800 0.046 0.000 0.929 188 D HN 0.439 nan 8.370 nan 0.000 0.492 189 E N -0.516 119.683 120.200 -0.002 0.000 2.479 189 E HA 0.071 4.421 4.350 0.000 0.000 0.193 189 E C 0.129 176.602 176.600 -0.211 0.000 1.049 189 E CA -0.445 55.837 56.400 -0.197 0.000 0.870 189 E CB -0.145 29.425 29.700 -0.217 0.000 0.944 189 E HN 0.112 nan 8.360 nan 0.000 0.492 190 F N 0.947 120.799 119.950 -0.164 0.000 2.607 190 F HA -0.013 4.514 4.527 0.000 0.000 0.374 190 F C 1.002 176.717 175.800 -0.141 0.000 1.104 190 F CA 0.356 58.281 58.000 -0.126 0.000 1.296 190 F CB 0.244 39.209 39.000 -0.058 0.000 1.085 190 F HN 0.072 nan 8.300 nan 0.000 0.584 191 L N 2.886 123.530 121.223 -0.966 0.000 4.610 191 L HA -0.360 3.980 4.340 0.000 0.000 0.397 191 L C 1.108 177.721 176.870 -0.428 0.000 0.806 191 L CA 0.947 55.354 54.840 -0.722 0.000 2.169 191 L CB -1.580 40.126 42.059 -0.588 0.000 1.402 191 L HN 0.687 nan 8.230 nan 0.000 0.603 192 L N -0.826 120.085 121.223 -0.520 0.000 2.445 192 L HA 0.419 4.759 4.340 0.000 0.000 0.207 192 L C 1.446 177.921 176.870 -0.658 0.000 1.053 192 L CA 0.690 55.117 54.840 -0.688 0.000 0.841 192 L CB 0.077 41.395 42.059 -1.235 0.000 1.074 192 L HN 0.262 nan 8.230 nan 0.000 0.479 193 A N 0.856 123.258 122.820 -0.697 0.000 2.401 193 A HA 0.457 4.777 4.320 0.000 0.000 0.259 193 A C 0.251 177.765 177.584 -0.117 0.000 1.103 193 A CA -0.015 51.716 52.037 -0.510 0.000 0.789 193 A CB -0.052 18.418 19.000 -0.882 0.000 1.035 193 A HN 0.336 nan 8.150 nan 0.000 0.491 194 T N -0.658 113.937 114.554 0.067 0.000 2.950 194 T HA 0.476 4.826 4.350 0.000 0.000 0.288 194 T C 0.631 175.505 174.700 0.291 0.000 1.035 194 T CA -0.027 62.208 62.100 0.226 0.000 1.028 194 T CB 1.440 70.495 68.868 0.312 0.000 1.109 194 T HN 0.623 nan 8.240 nan 0.000 0.514 195 D N 0.662 121.256 120.400 0.324 0.000 2.144 195 D HA -0.048 4.592 4.640 0.000 0.000 0.200 195 D C 1.001 177.482 176.300 0.301 0.000 0.978 195 D CA 1.289 55.475 54.000 0.310 0.000 0.833 195 D CB -0.821 40.159 40.800 0.300 0.000 0.961 195 D HN 0.773 nan 8.370 nan 0.000 0.470 196 T N -2.797 111.955 114.554 0.330 0.000 2.908 196 T HA 0.773 5.123 4.350 0.000 0.000 0.290 196 T C -0.512 174.372 174.700 0.306 0.000 1.034 196 T CA -0.734 61.532 62.100 0.277 0.000 1.010 196 T CB 2.326 71.367 68.868 0.288 0.000 1.068 196 T HN 0.291 nan 8.240 nan 0.000 0.481 197 A N 2.791 125.733 122.820 0.203 0.000 2.354 197 A HA 0.761 5.081 4.320 0.000 0.000 0.321 197 A C -0.120 177.540 177.584 0.127 0.000 1.125 197 A CA -1.148 50.985 52.037 0.160 0.000 0.799 197 A CB 1.421 20.486 19.000 0.109 0.000 1.293 197 A HN 1.079 nan 8.150 nan 0.000 0.452 198 M N 2.840 122.446 119.600 0.010 0.000 2.156 198 M HA 0.421 4.901 4.480 0.000 0.000 0.345 198 M C -1.476 174.848 176.300 0.040 0.000 1.398 198 M CA -0.103 55.214 55.300 0.028 0.000 1.148 198 M CB -0.070 32.418 32.600 -0.186 0.000 1.663 198 M HN 0.373 nan 8.290 nan 0.000 0.464 199 V N 6.798 126.633 119.914 -0.132 0.000 2.427 199 V HA 0.622 4.742 4.120 0.000 0.000 0.286 199 V C -0.236 175.809 176.094 -0.083 0.000 1.034 199 V CA -0.561 61.501 62.300 -0.397 0.000 0.893 199 V CB 1.342 32.331 31.823 -1.391 0.000 0.982 199 V HN 0.741 nan 8.190 nan 0.000 0.452 200 V N 3.473 123.338 119.914 -0.082 0.000 3.049 200 V HA 0.792 4.912 4.120 0.000 0.000 0.309 200 V C -2.896 172.999 176.094 -0.332 0.000 1.148 200 V CA -2.466 59.674 62.300 -0.266 0.000 0.990 200 V CB 2.567 34.346 31.823 -0.073 0.000 1.039 200 V HN 0.653 nan 8.190 nan 0.000 0.430 201 P HA 0.284 nan 4.420 nan 0.000 0.282 201 P C -0.124 177.089 177.300 -0.145 0.000 1.249 201 P CA -0.124 62.813 63.100 -0.271 0.000 0.806 201 P CB 1.878 33.400 31.700 -0.296 0.000 0.984 202 V N 3.725 123.610 119.914 -0.048 0.000 2.843 202 V HA 0.033 4.153 4.120 0.000 0.000 0.305 202 V C 0.959 177.028 176.094 -0.042 0.000 1.065 202 V CA 0.457 62.743 62.300 -0.024 0.000 1.116 202 V CB -0.808 31.029 31.823 0.024 0.000 0.968 202 V HN 0.748 nan 8.190 nan 0.000 0.487 203 N N 2.454 121.127 118.700 -0.045 0.000 2.741 203 N HA -0.132 4.609 4.740 0.000 0.000 0.250 203 N C -0.579 174.897 175.510 -0.058 0.000 1.115 203 N CA 0.968 53.995 53.050 -0.039 0.000 0.724 203 N CB -0.640 37.837 38.487 -0.017 0.000 1.090 203 N HN 0.638 nan 8.380 nan 0.000 0.558 204 K N 0.510 120.850 120.400 -0.100 0.000 2.316 204 K HA 0.367 4.687 4.320 0.000 0.000 0.251 204 K C -0.066 176.430 176.600 -0.173 0.000 0.934 204 K CA -0.379 55.834 56.287 -0.125 0.000 0.802 204 K CB 1.417 33.829 32.500 -0.147 0.000 1.171 204 K HN -0.132 nan 8.250 nan 0.000 0.426 205 T N 1.989 116.455 114.554 -0.146 0.000 2.751 205 T HA 0.158 4.508 4.350 0.000 0.000 0.290 205 T C 0.207 174.757 174.700 -0.251 0.000 0.919 205 T CA -0.267 61.742 62.100 -0.152 0.000 1.136 205 T CB 0.016 68.799 68.868 -0.142 0.000 0.875 205 T HN 0.113 nan 8.240 nan 0.000 0.532 206 V N 5.107 124.748 119.914 -0.455 0.000 2.394 206 V HA 0.373 4.493 4.120 0.000 0.000 0.282 206 V C 0.195 176.048 176.094 -0.401 0.000 1.031 206 V CA -0.754 61.197 62.300 -0.582 0.000 0.881 206 V CB 1.625 32.758 31.823 -1.150 0.000 0.982 206 V HN 0.596 nan 8.190 nan 0.000 0.451 207 V N 5.765 125.541 119.914 -0.231 0.000 2.384 207 V HA 0.437 4.557 4.120 0.000 0.000 0.287 207 V C -0.144 175.863 176.094 -0.145 0.000 1.020 207 V CA -0.519 61.714 62.300 -0.112 0.000 0.850 207 V CB 1.876 33.654 31.823 -0.074 0.000 0.987 207 V HN 0.629 nan 8.190 nan 0.000 0.436 208 V N 5.527 125.371 119.914 -0.117 0.000 2.435 208 V HA 0.431 4.551 4.120 0.000 0.000 0.290 208 V C -0.194 175.793 176.094 -0.179 0.000 1.030 208 V CA -0.637 61.536 62.300 -0.211 0.000 0.881 208 V CB 1.639 33.259 31.823 -0.339 0.000 0.983 208 V HN 0.927 nan 8.190 nan 0.000 0.445 209 Q N 3.412 123.092 119.800 -0.200 0.000 2.325 209 Q HA 0.648 4.988 4.340 0.000 0.000 0.262 209 Q C -1.154 174.735 176.000 -0.185 0.000 0.968 209 Q CA -0.537 55.178 55.803 -0.147 0.000 0.877 209 Q CB 2.383 31.054 28.738 -0.111 0.000 1.253 209 Q HN 0.602 nan 8.270 nan 0.000 0.448 210 V N 1.923 121.755 119.914 -0.136 0.000 2.495 210 V HA 0.658 4.778 4.120 0.000 0.000 0.298 210 V C -0.078 175.983 176.094 -0.055 0.000 1.031 210 V CA -0.503 61.725 62.300 -0.120 0.000 0.871 210 V CB 1.740 33.525 31.823 -0.065 0.000 0.988 210 V HN 0.797 nan 8.190 nan 0.000 0.432 211 T N 2.573 117.092 114.554 -0.058 0.000 2.841 211 T HA 0.769 5.119 4.350 0.000 0.000 0.296 211 T C -0.290 174.360 174.700 -0.083 0.000 1.166 211 T CA 0.052 62.116 62.100 -0.060 0.000 1.007 211 T CB 1.993 70.807 68.868 -0.090 0.000 1.253 211 T HN 1.030 nan 8.240 nan 0.000 0.511 212 G N -0.065 108.674 108.800 -0.102 0.000 2.453 212 G HA2 0.629 4.589 3.960 0.000 0.000 0.323 212 G HA3 0.629 4.589 3.960 0.000 0.000 0.323 212 G C 0.549 175.296 174.900 -0.255 0.000 1.198 212 G CA -0.042 44.964 45.100 -0.156 0.000 0.959 212 G HN 0.902 nan 8.290 nan 0.000 0.482 213 A N 0.367 122.937 122.820 -0.415 0.000 2.063 213 A HA 0.282 4.602 4.320 0.000 0.000 0.211 213 A C 1.471 178.933 177.584 -0.204 0.000 1.177 213 A CA 1.814 53.618 52.037 -0.388 0.000 0.759 213 A CB 0.150 18.721 19.000 -0.716 0.000 0.857 213 A HN 0.605 nan 8.150 nan 0.000 0.468 214 D N -1.601 118.691 120.400 -0.181 0.000 3.081 214 D HA 0.258 4.898 4.640 0.000 0.000 0.243 214 D C 0.602 176.821 176.300 -0.135 0.000 1.388 214 D CA 0.892 54.813 54.000 -0.133 0.000 1.245 214 D CB -0.357 40.357 40.800 -0.144 0.000 1.319 214 D HN 0.495 nan 8.370 nan 0.000 0.377 215 V N -1.177 118.628 119.914 -0.181 0.000 3.204 215 V HA 0.580 4.701 4.120 0.000 0.000 0.316 215 V C -0.037 175.885 176.094 -0.287 0.000 1.160 215 V CA -1.412 60.749 62.300 -0.231 0.000 1.044 215 V CB 1.620 33.282 31.823 -0.269 0.000 1.136 215 V HN 0.138 nan 8.190 nan 0.000 0.455 216 I N 2.551 122.964 120.570 -0.263 0.000 2.533 216 I HA 0.324 4.494 4.170 0.000 0.000 0.284 216 I C 0.439 176.337 176.117 -0.365 0.000 1.109 216 I CA 0.126 61.306 61.300 -0.199 0.000 1.412 216 I CB -0.142 37.794 38.000 -0.107 0.000 1.396 216 I HN 0.672 nan 8.210 nan 0.000 0.543 217 H N 3.605 122.651 119.070 -0.040 0.000 2.858 217 H HA 0.545 5.101 4.556 0.000 0.000 0.318 217 H C -0.753 174.708 175.328 0.222 0.000 1.419 217 H CA -0.831 55.239 56.048 0.036 0.000 1.373 217 H CB 2.186 31.834 29.762 -0.191 0.000 1.915 217 H HN 0.432 nan 8.280 nan 0.000 0.704 218 S N 0.082 116.112 115.700 0.550 0.000 2.614 218 S HA 0.202 4.672 4.470 0.000 0.000 0.275 218 S C -1.797 173.126 174.600 0.540 0.000 1.161 218 S CA -0.677 57.806 58.200 0.472 0.000 0.969 218 S CB 0.685 64.045 63.200 0.268 0.000 1.059 218 S HN 0.484 nan 8.310 nan 0.000 0.482 219 W N 3.950 125.343 121.300 0.154 0.000 2.390 219 W HA 0.651 5.311 4.660 0.000 0.000 0.312 219 W C -0.106 176.339 176.519 -0.124 0.000 1.123 219 W CA 0.076 57.276 57.345 -0.241 0.000 1.202 219 W CB 1.537 30.708 29.460 -0.482 0.000 1.251 219 W HN 0.575 nan 8.180 nan 0.000 0.511 220 T N 4.398 118.587 114.554 -0.609 0.000 2.932 220 T HA 0.572 4.922 4.350 0.000 0.000 0.318 220 T C -2.013 172.237 174.700 -0.751 0.000 1.265 220 T CA -0.598 61.228 62.100 -0.456 0.000 1.036 220 T CB 1.014 69.767 68.868 -0.193 0.000 1.209 220 T HN 0.130 nan 8.240 nan 0.000 0.484 221 V N 6.774 126.338 119.914 -0.584 0.000 2.445 221 V HA 0.328 4.448 4.120 0.000 0.000 0.283 221 V C -1.905 173.921 176.094 -0.446 0.000 1.014 221 V CA -1.542 60.381 62.300 -0.628 0.000 0.852 221 V CB 1.502 32.745 31.823 -0.967 0.000 1.021 221 V HN 0.657 nan 8.190 nan 0.000 0.435 222 P HA -0.204 nan 4.420 nan 0.000 0.216 222 P C 1.648 178.846 177.300 -0.169 0.000 1.150 222 P CA 1.970 64.977 63.100 -0.156 0.000 0.843 222 P CB 0.338 31.999 31.700 -0.066 0.000 0.787 223 A N -1.578 121.067 122.820 -0.292 0.000 2.019 223 A HA -0.165 4.155 4.320 0.000 0.000 0.219 223 A C 1.519 178.938 177.584 -0.275 0.000 1.164 223 A CA 1.435 53.307 52.037 -0.275 0.000 0.644 223 A CB -1.455 17.376 19.000 -0.282 0.000 0.805 223 A HN 0.115 nan 8.150 nan 0.000 0.449 224 F N -0.948 118.774 119.950 -0.380 0.000 2.749 224 F HA 0.351 4.878 4.527 0.000 0.000 0.300 224 F C 1.820 177.427 175.800 -0.321 0.000 1.103 224 F CA -0.405 57.336 58.000 -0.430 0.000 1.342 224 F CB -0.879 37.733 39.000 -0.645 0.000 1.098 224 F HN 0.311 nan 8.300 nan 0.000 0.586 225 G N 1.545 110.280 108.800 -0.109 0.000 2.246 225 G HA2 -0.111 3.849 3.960 0.000 0.000 0.273 225 G HA3 -0.111 3.849 3.960 0.000 0.000 0.273 225 G C -0.129 174.716 174.900 -0.092 0.000 1.055 225 G CA 0.314 45.346 45.100 -0.114 0.000 0.851 225 G HN 0.572 nan 8.290 nan 0.000 0.500 226 V N -3.598 116.275 119.914 -0.068 0.000 2.823 226 V HA 0.990 5.110 4.120 0.000 0.000 0.312 226 V C -0.293 175.807 176.094 0.009 0.000 1.072 226 V CA -1.057 61.238 62.300 -0.007 0.000 0.937 226 V CB 2.285 34.163 31.823 0.092 0.000 1.013 226 V HN 0.689 nan 8.190 nan 0.000 0.430 227 K N 2.466 122.903 120.400 0.061 0.000 2.575 227 K HA 0.612 4.932 4.320 0.000 0.000 0.255 227 K C -1.780 174.892 176.600 0.120 0.000 0.953 227 K CA -0.451 55.886 56.287 0.083 0.000 0.840 227 K CB 2.277 34.804 32.500 0.045 0.000 1.303 227 K HN 0.926 nan 8.250 nan 0.000 0.438 228 Q N 2.799 122.703 119.800 0.174 0.000 2.268 228 Q HA 0.298 4.638 4.340 0.000 0.000 0.266 228 Q C -1.689 174.417 176.000 0.178 0.000 1.006 228 Q CA -0.510 55.384 55.803 0.150 0.000 0.824 228 Q CB 1.677 30.497 28.738 0.137 0.000 1.306 228 Q HN 0.596 nan 8.270 nan 0.000 0.424 229 D N 1.986 122.467 120.400 0.135 0.000 2.443 229 D HA 0.339 4.979 4.640 0.000 0.000 0.239 229 D C -0.560 175.829 176.300 0.148 0.000 1.136 229 D CA 0.418 54.505 54.000 0.146 0.000 0.879 229 D CB 0.985 41.837 40.800 0.087 0.000 1.195 229 D HN 0.558 nan 8.370 nan 0.000 0.443 230 A N 2.426 125.364 122.820 0.196 0.000 2.736 230 A HA 0.416 4.736 4.320 0.000 0.000 0.335 230 A C -0.401 177.225 177.584 0.070 0.000 1.446 230 A CA -0.665 51.472 52.037 0.167 0.000 1.028 230 A CB 0.071 19.263 19.000 0.319 0.000 1.154 230 A HN 0.305 nan 8.150 nan 0.000 0.507 231 V N 3.990 123.918 119.914 0.024 0.000 2.383 231 V HA 0.247 4.367 4.120 0.000 0.000 0.275 231 V C -2.251 173.821 176.094 -0.038 0.000 1.036 231 V CA -1.830 60.463 62.300 -0.012 0.000 0.889 231 V CB 1.182 32.999 31.823 -0.009 0.000 0.985 231 V HN 0.618 nan 8.190 nan 0.000 0.459 232 P HA 0.134 nan 4.420 nan 0.000 0.260 232 P C 1.037 178.306 177.300 -0.052 0.000 1.172 232 P CA 1.557 64.615 63.100 -0.070 0.000 0.760 232 P CB 0.442 32.096 31.700 -0.076 0.000 0.773 233 G N 2.420 111.189 108.800 -0.052 0.000 2.195 233 G HA2 -0.255 3.705 3.960 0.000 0.000 0.246 233 G HA3 -0.255 3.705 3.960 0.000 0.000 0.246 233 G C 0.190 175.070 174.900 -0.033 0.000 0.984 233 G CA -0.316 44.761 45.100 -0.039 0.000 0.633 233 G HN 0.571 nan 8.290 nan 0.000 0.525 234 R N -0.757 119.723 120.500 -0.034 0.000 2.670 234 R HA 0.709 5.049 4.340 0.000 0.000 0.289 234 R C -1.094 175.187 176.300 -0.032 0.000 0.965 234 R CA -0.898 55.186 56.100 -0.027 0.000 0.899 234 R CB 1.856 32.145 30.300 -0.018 0.000 1.173 234 R HN 0.137 nan 8.270 nan 0.000 0.456 235 L N 2.472 123.677 121.223 -0.030 0.000 2.294 235 L HA 0.617 4.957 4.340 0.000 0.000 0.283 235 L C -0.968 175.886 176.870 -0.027 0.000 1.015 235 L CA -0.082 54.736 54.840 -0.036 0.000 0.831 235 L CB 1.407 43.441 42.059 -0.041 0.000 1.217 235 L HN 0.791 nan 8.230 nan 0.000 0.420 236 A N 4.805 127.611 122.820 -0.023 0.000 2.340 236 A HA 0.791 5.112 4.320 0.000 0.000 0.331 236 A C -0.759 176.817 177.584 -0.014 0.000 1.140 236 A CA -0.586 51.446 52.037 -0.009 0.000 0.801 236 A CB 1.022 20.028 19.000 0.010 0.000 1.234 236 A HN 0.705 nan 8.150 nan 0.000 0.469 237 Q N -0.073 119.727 119.800 0.000 0.000 2.301 237 Q HA 0.649 4.989 4.340 0.000 0.000 0.267 237 Q C -1.136 174.896 176.000 0.053 0.000 1.035 237 Q CA -0.777 55.030 55.803 0.007 0.000 0.856 237 Q CB 2.291 31.033 28.738 0.007 0.000 1.337 237 Q HN 0.722 nan 8.270 nan 0.000 0.450 238 L N -1.784 119.483 121.223 0.073 0.000 2.409 238 L HA 0.769 5.109 4.340 0.000 0.000 0.255 238 L C -1.586 175.410 176.870 0.210 0.000 1.027 238 L CA -0.804 54.120 54.840 0.140 0.000 0.834 238 L CB 1.566 43.710 42.059 0.141 0.000 1.426 238 L HN 0.759 nan 8.230 nan 0.000 0.411 239 W N 1.590 122.919 121.300 0.048 0.000 3.032 239 W HA 0.790 5.450 4.660 0.000 0.000 0.335 239 W C -2.426 174.146 176.519 0.088 0.000 1.154 239 W CA -1.239 56.092 57.345 -0.024 0.000 1.204 239 W CB 1.240 30.650 29.460 -0.084 0.000 1.416 239 W HN 0.764 nan 8.180 nan 0.000 0.521 240 F N 0.880 120.783 119.950 -0.079 0.000 2.631 240 F HA 0.747 5.274 4.527 0.000 0.000 0.308 240 F C -1.284 174.433 175.800 -0.137 0.000 1.097 240 F CA -1.819 55.943 58.000 -0.397 0.000 0.952 240 F CB 1.837 40.514 39.000 -0.538 0.000 1.307 240 F HN 0.499 nan 8.300 nan 0.000 0.450 241 R N 2.485 122.974 120.500 -0.018 0.000 2.371 241 R HA 0.775 5.115 4.340 0.000 0.000 0.312 241 R C -1.151 175.093 176.300 -0.093 0.000 0.980 241 R CA -0.695 55.386 56.100 -0.032 0.000 0.867 241 R CB 1.268 31.645 30.300 0.129 0.000 1.163 241 R HN 1.093 nan 8.270 nan 0.000 0.492 242 A N 3.653 126.381 122.820 -0.152 0.000 2.454 242 A HA 0.137 4.457 4.320 0.000 0.000 0.260 242 A C 0.235 177.769 177.584 -0.084 0.000 1.106 242 A CA -0.196 51.708 52.037 -0.221 0.000 0.780 242 A CB 0.339 19.175 19.000 -0.272 0.000 1.044 242 A HN 0.985 nan 8.150 nan 0.000 0.498 243 E N 0.949 121.119 120.200 -0.050 0.000 2.474 243 E HA 0.047 4.398 4.350 0.000 0.000 0.195 243 E C 0.336 176.958 176.600 0.037 0.000 1.039 243 E CA 0.262 56.659 56.400 -0.005 0.000 0.881 243 E CB 0.182 29.878 29.700 -0.005 0.000 0.970 243 E HN 0.790 nan 8.360 nan 0.000 0.486 244 R N 0.056 120.604 120.500 0.079 0.000 2.710 244 R HA 0.407 4.747 4.340 0.000 0.000 0.270 244 R C -1.030 175.407 176.300 0.227 0.000 1.021 244 R CA -0.847 55.334 56.100 0.134 0.000 0.889 244 R CB 1.158 31.544 30.300 0.143 0.000 1.243 244 R HN -0.190 nan 8.270 nan 0.000 0.464 245 E N 0.175 120.480 120.200 0.175 0.000 2.373 245 E HA 0.530 4.880 4.350 0.000 0.000 0.263 245 E C 0.109 176.815 176.600 0.176 0.000 1.073 245 E CA 0.242 56.750 56.400 0.180 0.000 0.894 245 E CB 1.314 31.068 29.700 0.090 0.000 1.008 245 E HN 0.808 nan 8.360 nan 0.000 0.420 246 G N 0.768 109.626 108.800 0.098 0.000 2.356 246 G HA2 0.155 4.115 3.960 0.000 0.000 0.288 246 G HA3 0.155 4.115 3.960 0.000 0.000 0.288 246 G C -1.494 173.091 174.900 -0.524 0.000 1.302 246 G CA -1.057 43.880 45.100 -0.272 0.000 0.887 246 G HN 0.381 nan 8.290 nan 0.000 0.521 247 I N 0.164 120.215 120.570 -0.864 0.000 2.441 247 I HA 0.671 4.841 4.170 0.000 0.000 0.295 247 I C -1.011 174.300 176.117 -1.344 0.000 0.994 247 I CA -0.636 60.177 61.300 -0.811 0.000 1.144 247 I CB 1.558 39.259 38.000 -0.497 0.000 1.314 247 I HN 0.317 nan 8.210 nan 0.000 0.445 248 F N 5.411 124.980 119.950 -0.635 0.000 2.573 248 F HA 0.514 5.041 4.527 0.000 0.000 0.316 248 F C -0.707 174.664 175.800 -0.716 0.000 1.148 248 F CA -0.569 57.025 58.000 -0.676 0.000 0.940 248 F CB 1.334 39.896 39.000 -0.730 0.000 1.214 248 F HN 0.096 nan 8.300 nan 0.000 0.448 249 F N 1.086 120.940 119.950 -0.160 0.000 2.492 249 F HA 0.857 5.384 4.527 0.000 0.000 0.327 249 F C 0.603 176.233 175.800 -0.282 0.000 1.079 249 F CA -1.178 56.699 58.000 -0.204 0.000 0.967 249 F CB 1.970 40.868 39.000 -0.170 0.000 1.169 249 F HN 0.558 nan 8.300 nan 0.000 0.472 250 G N 0.663 109.396 108.800 -0.112 0.000 2.733 250 G HA2 0.704 4.664 3.960 0.000 0.000 0.288 250 G HA3 0.704 4.664 3.960 0.000 0.000 0.288 250 G C -1.892 172.916 174.900 -0.153 0.000 1.373 250 G CA -0.763 44.195 45.100 -0.236 0.000 0.895 250 G HN 0.486 nan 8.290 nan 0.000 0.479 251 Q N -1.080 118.644 119.800 -0.128 0.000 2.389 251 Q HA 0.368 4.708 4.340 0.000 0.000 0.277 251 Q C -0.905 175.130 176.000 0.059 0.000 1.082 251 Q CA -0.758 55.026 55.803 -0.033 0.000 0.810 251 Q CB 2.891 31.577 28.738 -0.086 0.000 1.374 251 Q HN 0.689 nan 8.270 nan 0.000 0.422 252 C N 1.337 120.770 119.300 0.223 0.000 2.590 252 C HA 0.115 4.575 4.460 0.000 0.000 0.411 252 C C 0.740 175.913 174.990 0.305 0.000 1.420 252 C CA 0.428 59.697 59.018 0.418 0.000 1.643 252 C CB -0.700 27.343 27.740 0.506 0.000 2.528 252 C HN 0.793 nan 8.230 nan 0.000 0.606 253 S N 3.180 119.086 115.700 0.344 0.000 2.624 253 S HA 0.254 4.724 4.470 0.000 0.000 0.246 253 S C -0.504 174.245 174.600 0.249 0.000 1.072 253 S CA -0.104 58.256 58.200 0.267 0.000 1.045 253 S CB -0.163 63.124 63.200 0.145 0.000 0.851 253 S HN 0.869 nan 8.310 nan 0.000 0.480 254 E N 1.637 121.996 120.200 0.265 0.000 2.274 254 E HA 0.413 4.763 4.350 0.000 0.000 0.269 254 E C -1.013 175.420 176.600 -0.277 0.000 0.891 254 E CA -0.746 55.669 56.400 0.026 0.000 0.784 254 E CB 0.920 30.630 29.700 0.016 0.000 1.225 254 E HN 0.115 nan 8.360 nan 0.000 0.412 255 L N 5.337 126.225 121.223 -0.558 0.000 2.559 255 L HA 0.134 4.474 4.340 0.000 0.000 0.274 255 L C 0.286 176.892 176.870 -0.440 0.000 1.205 255 L CA 0.680 54.965 54.840 -0.926 0.000 0.907 255 L CB 0.046 41.818 42.059 -0.479 0.000 1.153 255 L HN 0.829 nan 8.230 nan 0.000 0.490 256 C N 2.762 121.888 119.300 -0.290 0.000 3.486 256 C HA 0.871 5.331 4.460 0.000 0.000 0.264 256 C C 0.704 175.868 174.990 0.290 0.000 1.756 256 C CA -0.115 58.842 59.018 -0.102 0.000 1.764 256 C CB -1.070 26.503 27.740 -0.279 0.000 3.238 256 C HN 1.440 nan 8.230 nan 0.000 0.524 257 G N 1.333 110.277 108.800 0.240 0.000 2.342 257 G HA2 -0.059 3.901 3.960 0.000 0.000 0.220 257 G HA3 -0.059 3.901 3.960 0.000 0.000 0.220 257 G C 0.200 175.132 174.900 0.053 0.000 1.243 257 G CA -0.101 45.180 45.100 0.302 0.000 1.083 257 G HN 0.603 nan 8.290 nan 0.000 0.500 258 I N 0.239 120.686 120.570 -0.205 0.000 2.361 258 I HA 0.022 4.193 4.170 0.000 0.000 0.251 258 I C 1.743 177.569 176.117 -0.485 0.000 1.133 258 I CA 2.189 63.269 61.300 -0.367 0.000 1.413 258 I CB 0.041 37.817 38.000 -0.374 0.000 1.073 258 I HN 0.305 nan 8.210 nan 0.000 0.424 259 S N -0.973 114.119 115.700 -1.014 0.000 2.651 259 S HA 0.065 4.535 4.470 0.000 0.000 0.246 259 S C 0.988 175.469 174.600 -0.199 0.000 1.039 259 S CA -0.386 57.483 58.200 -0.551 0.000 1.013 259 S CB -0.225 62.663 63.200 -0.520 0.000 0.861 259 S HN 0.532 nan 8.310 nan 0.000 0.485 260 H N 2.874 121.837 119.070 -0.179 0.000 2.357 260 H HA -0.118 4.438 4.556 0.000 0.000 0.296 260 H C 1.911 177.189 175.328 -0.083 0.000 1.108 260 H CA 2.123 58.184 56.048 0.022 0.000 1.273 260 H CB -0.256 29.507 29.762 0.002 0.000 1.367 260 H HN 0.423 nan 8.280 nan 0.000 0.498 261 A N -0.828 121.706 122.820 -0.478 0.000 2.209 261 A HA -0.050 4.270 4.320 0.000 0.000 0.212 261 A C 0.405 177.624 177.584 -0.609 0.000 1.158 261 A CA 0.829 52.430 52.037 -0.726 0.000 0.742 261 A CB -0.394 17.998 19.000 -1.013 0.000 0.790 261 A HN 0.528 nan 8.150 nan 0.000 0.472 262 Y N -0.700 119.561 120.300 -0.066 0.000 2.672 262 Y HA 0.399 4.949 4.550 0.000 0.000 0.272 262 Y C 0.251 176.211 175.900 0.100 0.000 1.055 262 Y CA -0.860 57.223 58.100 -0.028 0.000 1.151 262 Y CB -0.227 38.214 38.460 -0.031 0.000 1.190 262 Y HN 0.378 nan 8.280 nan 0.000 0.574 263 M N -0.033 119.715 119.600 0.247 0.000 2.720 263 M HA 0.529 5.009 4.480 0.000 0.000 0.250 263 M C -3.348 173.205 176.300 0.422 0.000 1.280 263 M CA -1.553 53.944 55.300 0.328 0.000 0.579 263 M CB 1.458 34.216 32.600 0.263 0.000 1.469 263 M HN -0.230 nan 8.290 nan 0.000 0.416 264 P HA 0.527 nan 4.420 nan 0.000 0.297 264 P C -0.694 176.776 177.300 0.284 0.000 1.303 264 P CA -0.225 63.007 63.100 0.220 0.000 0.753 264 P CB 1.431 33.154 31.700 0.039 0.000 1.281 265 I N -0.838 119.789 120.570 0.094 0.000 2.499 265 I HA 0.286 4.456 4.170 0.000 0.000 0.288 265 I C -0.407 175.773 176.117 0.104 0.000 1.048 265 I CA -0.248 61.059 61.300 0.012 0.000 1.062 265 I CB 2.172 39.892 38.000 -0.467 0.000 1.238 265 I HN 0.096 nan 8.210 nan 0.000 0.426 266 T N 5.340 120.001 114.554 0.178 0.000 2.786 266 T HA 0.544 4.894 4.350 0.000 0.000 0.283 266 T C -0.402 174.343 174.700 0.075 0.000 0.992 266 T CA -0.525 61.661 62.100 0.143 0.000 0.954 266 T CB 1.772 70.784 68.868 0.241 0.000 0.934 266 T HN 0.148 nan 8.240 nan 0.000 0.440 267 V N 4.118 124.044 119.914 0.019 0.000 2.459 267 V HA 0.469 4.589 4.120 0.000 0.000 0.295 267 V C -0.075 176.100 176.094 0.134 0.000 1.029 267 V CA -0.922 61.457 62.300 0.132 0.000 0.874 267 V CB 1.723 33.704 31.823 0.264 0.000 0.985 267 V HN 0.722 nan 8.190 nan 0.000 0.438 268 K N 3.449 123.911 120.400 0.103 0.000 2.307 268 K HA 0.640 4.960 4.320 0.000 0.000 0.263 268 K C -1.172 175.502 176.600 0.124 0.000 0.973 268 K CA -0.568 55.760 56.287 0.068 0.000 0.846 268 K CB 2.140 34.619 32.500 -0.034 0.000 1.100 268 K HN 0.461 nan 8.250 nan 0.000 0.438 269 V N 4.717 124.774 119.914 0.239 0.000 2.350 269 V HA 0.286 4.406 4.120 0.000 0.000 0.276 269 V C 0.132 176.300 176.094 0.122 0.000 1.028 269 V CA -0.689 61.739 62.300 0.213 0.000 0.860 269 V CB 0.991 33.033 31.823 0.364 0.000 0.990 269 V HN 0.581 nan 8.190 nan 0.000 0.453 270 V N 2.166 122.117 119.914 0.061 0.000 3.164 270 V HA 0.827 4.947 4.120 0.000 0.000 0.313 270 V C 0.266 176.399 176.094 0.065 0.000 1.188 270 V CA -0.725 61.611 62.300 0.059 0.000 1.058 270 V CB 1.936 33.793 31.823 0.057 0.000 1.110 270 V HN 0.823 nan 8.190 nan 0.000 0.453 271 S N -0.806 114.938 115.700 0.073 0.000 2.576 271 S HA 0.156 4.626 4.470 0.000 0.000 0.272 271 S C 0.864 175.530 174.600 0.111 0.000 1.352 271 S CA 0.731 58.976 58.200 0.074 0.000 1.021 271 S CB 0.469 63.709 63.200 0.066 0.000 0.887 271 S HN 0.921 nan 8.310 nan 0.000 0.542 272 E N 0.603 120.862 120.200 0.098 0.000 2.130 272 E HA -0.248 4.102 4.350 0.000 0.000 0.196 272 E C 2.016 178.721 176.600 0.174 0.000 0.998 272 E CA 1.701 58.186 56.400 0.141 0.000 0.806 272 E CB -0.087 29.670 29.700 0.095 0.000 0.738 272 E HN 0.902 nan 8.360 nan 0.000 0.459 273 E N -0.176 120.096 120.200 0.119 0.000 2.072 273 E HA -0.155 4.195 4.350 0.000 0.000 0.190 273 E C 1.984 178.652 176.600 0.113 0.000 0.982 273 E CA 0.864 57.323 56.400 0.099 0.000 0.803 273 E CB -0.102 29.639 29.700 0.069 0.000 0.755 273 E HN 0.238 nan 8.360 nan 0.000 0.453 274 A N 0.443 123.336 122.820 0.122 0.000 1.933 274 A HA -0.201 4.119 4.320 0.000 0.000 0.218 274 A C 2.045 179.752 177.584 0.204 0.000 1.175 274 A CA 1.470 53.587 52.037 0.133 0.000 0.628 274 A CB -0.892 18.171 19.000 0.104 0.000 0.814 274 A HN 0.601 nan 8.150 nan 0.000 0.444 275 Y N 0.641 120.999 120.300 0.096 0.000 2.163 275 Y HA -0.042 4.508 4.550 0.000 0.000 0.288 275 Y C 2.632 178.660 175.900 0.214 0.000 1.136 275 Y CA 1.111 59.295 58.100 0.141 0.000 1.147 275 Y CB -0.741 37.775 38.460 0.093 0.000 0.987 275 Y HN 0.293 nan 8.280 nan 0.000 0.509 276 A N 0.773 123.611 122.820 0.030 0.000 1.908 276 A HA -0.155 4.166 4.320 0.000 0.000 0.218 276 A C 2.472 180.034 177.584 -0.036 0.000 1.181 276 A CA 2.219 54.212 52.037 -0.073 0.000 0.627 276 A CB -1.589 17.422 19.000 0.017 0.000 0.818 276 A HN 0.636 nan 8.150 nan 0.000 0.445 277 A N -1.519 121.328 122.820 0.044 0.000 1.908 277 A HA -0.199 4.121 4.320 0.000 0.000 0.218 277 A C 1.994 179.619 177.584 0.068 0.000 1.181 277 A CA 1.699 53.767 52.037 0.051 0.000 0.627 277 A CB -0.983 18.061 19.000 0.073 0.000 0.818 277 A HN 0.890 nan 8.150 nan 0.000 0.445 278 W N 0.784 122.039 121.300 -0.074 0.000 2.335 278 W HA -0.190 4.470 4.660 0.000 0.000 0.311 278 W C 1.808 178.296 176.519 -0.051 0.000 1.213 278 W CA 2.026 59.342 57.345 -0.049 0.000 1.274 278 W CB -0.407 29.029 29.460 -0.040 0.000 1.148 278 W HN 0.265 nan 8.180 nan 0.000 0.498 279 L N 0.339 121.443 121.223 -0.197 0.000 2.013 279 L HA -0.257 4.083 4.340 0.000 0.000 0.212 279 L C 2.484 179.202 176.870 -0.254 0.000 1.073 279 L CA 2.068 56.670 54.840 -0.397 0.000 0.753 279 L CB -1.179 40.642 42.059 -0.397 0.000 0.890 279 L HN 0.024 nan 8.230 nan 0.000 0.432 280 E N 0.417 120.527 120.200 -0.150 0.000 2.106 280 E HA -0.230 4.120 4.350 0.000 0.000 0.192 280 E C 2.157 178.675 176.600 -0.136 0.000 0.984 280 E CA 1.302 57.655 56.400 -0.078 0.000 0.806 280 E CB -0.098 29.590 29.700 -0.019 0.000 0.750 280 E HN 0.400 nan 8.360 nan 0.000 0.458 281 Q N -1.060 118.629 119.800 -0.184 0.000 2.248 281 Q HA -0.195 4.145 4.340 0.000 0.000 0.208 281 Q C 1.479 177.201 176.000 -0.464 0.000 0.984 281 Q CA 1.668 57.298 55.803 -0.288 0.000 0.875 281 Q CB -0.212 28.359 28.738 -0.279 0.000 0.910 281 Q HN 0.518 nan 8.270 nan 0.000 0.433 282 H N -1.838 116.953 119.070 -0.466 0.000 2.563 282 H HA 0.088 4.644 4.556 0.000 0.000 0.264 282 H C -0.004 175.042 175.328 -0.471 0.000 0.957 282 H CA 0.111 55.856 56.048 -0.505 0.000 1.173 282 H CB 0.220 29.630 29.762 -0.586 0.000 1.420 282 H HN 0.216 nan 8.280 nan 0.000 0.551 283 H N 0.873 119.715 119.070 -0.381 0.000 2.878 283 H HA 0.031 4.587 4.556 0.000 0.000 0.290 283 H C -0.476 174.552 175.328 -0.501 0.000 1.065 283 H CA -0.473 55.384 56.048 -0.318 0.000 1.477 283 H CB 0.116 29.784 29.762 -0.157 0.000 1.484 283 H HN 0.410 nan 8.280 nan 0.000 0.504 284 H N 3.894 122.817 119.070 -0.244 0.000 2.562 284 H HA 0.164 4.720 4.556 0.000 0.000 0.314 284 H C -0.099 175.005 175.328 -0.372 0.000 1.079 284 H CA -0.325 55.536 56.048 -0.311 0.000 1.349 284 H CB 0.704 30.390 29.762 -0.127 0.000 1.432 284 H HN 0.693 nan 8.280 nan 0.000 0.479 285 H N 0.000 118.965 119.070 -0.174 0.000 2.539 285 H HA 0.000 4.556 4.556 0.000 0.000 0.296 285 H CA 0.000 55.930 56.048 -0.196 0.000 1.023 285 H CB 0.000 29.662 29.762 -0.167 0.000 1.292 285 H HN 0.000 nan 8.280 nan 0.000 0.496