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 1w7x_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVGGKVcPKG EcPWQVLLLV XNGAQLcGGT LINTIWVVSA AHcFNWRNLI DATA SEQUENCE AVLGEHDLSE HDGDEQSRRV AQVIIPSTYV PGTTNHDIAL LRLHQPVVLT DATA SEQUENCE DHVVPLCLPE RTFVXXXXRF SLVSGWGQLL DRXGATALEL MVLNVPRLMT DATA SEQUENCE QDcLPXXXXN ITEYMFcAYS DGKDScKGDS GGPHATHYRG TWYLTGIVSW DATA SEQUENCE GQXGcTVGHF GVYTRVSQYI EWLQKLMRSE PRPGVLLRAP FP 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.138 176.117 0.035 0.000 1.063 16 I CA 0.000 61.325 61.300 0.042 0.000 1.566 16 I CB 0.000 38.011 38.000 0.018 0.000 1.214 17 V N 4.129 124.071 119.914 0.046 0.000 2.435 17 V HA 0.705 4.825 4.120 -0.000 0.000 0.290 17 V C 1.090 177.200 176.094 0.027 0.000 1.030 17 V CA 0.520 62.839 62.300 0.032 0.000 0.881 17 V CB 1.301 33.145 31.823 0.034 0.000 0.983 17 V HN 1.147 nan 8.190 nan 0.000 0.445 18 G N 3.523 112.327 108.800 0.006 0.000 2.143 18 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.248 18 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.248 18 G C 0.473 175.368 174.900 -0.007 0.000 0.991 18 G CA 0.301 45.394 45.100 -0.013 0.000 0.689 18 G HN 1.285 nan 8.290 nan 0.000 0.522 19 G N -0.465 108.339 108.800 0.006 0.000 2.849 19 G HA2 0.839 4.799 3.960 -0.000 0.000 0.174 19 G HA3 0.839 4.799 3.960 -0.000 0.000 0.174 19 G C 0.004 174.900 174.900 -0.008 0.000 1.370 19 G CA 0.055 45.159 45.100 0.007 0.000 1.040 19 G HN 1.130 nan 8.290 nan 0.000 0.582 20 K N -1.947 118.444 120.400 -0.015 0.000 2.495 20 K HA 0.634 4.954 4.320 -0.000 0.000 0.268 20 K C -1.238 175.342 176.600 -0.032 0.000 1.008 20 K CA -0.859 55.417 56.287 -0.020 0.000 0.882 20 K CB 1.742 34.233 32.500 -0.016 0.000 1.443 20 K HN 0.227 nan 8.250 nan 0.000 0.447 21 V N 1.254 121.154 119.914 -0.023 0.000 2.599 21 V HA -0.056 4.064 4.120 -0.000 0.000 0.300 21 V C 0.254 176.340 176.094 -0.014 0.000 1.034 21 V CA -0.564 61.724 62.300 -0.019 0.000 1.115 21 V CB 0.690 32.527 31.823 0.023 0.000 0.934 21 V HN 0.839 nan 8.190 nan 0.000 0.485 22 c N 9.160 127.739 118.600 -0.035 0.000 2.555 22 c HA 0.324 4.894 4.570 -0.000 0.000 0.385 22 c C -1.861 172.241 174.090 0.021 0.000 1.296 22 c CA -1.688 54.612 56.329 -0.048 0.000 1.757 22 c CB -0.318 42.120 42.510 -0.121 0.000 2.445 22 c HN 0.767 nan 8.230 nan 0.000 0.571 23 P HA 0.027 nan 4.420 nan 0.000 0.264 23 P C -0.630 176.578 177.300 -0.153 0.000 1.183 23 P CA 0.297 63.359 63.100 -0.063 0.000 0.763 23 P CB 0.384 32.038 31.700 -0.075 0.000 0.807 24 K N 2.918 123.102 120.400 -0.360 0.000 2.473 24 K HA 0.076 4.396 4.320 -0.000 0.000 0.277 24 K C 1.202 177.704 176.600 -0.164 0.000 1.052 24 K CA 1.165 57.146 56.287 -0.510 0.000 1.114 24 K CB -0.924 31.135 32.500 -0.736 0.000 0.869 24 K HN 0.777 nan 8.250 nan 0.000 0.481 25 G N 3.577 112.331 108.800 -0.077 0.000 2.217 25 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.246 25 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.246 25 G C 0.569 175.303 174.900 -0.277 0.000 0.990 25 G CA 0.371 45.388 45.100 -0.139 0.000 0.627 25 G HN 0.765 nan 8.290 nan 0.000 0.522 26 E N -0.869 119.172 120.200 -0.265 0.000 2.478 26 E HA 0.175 4.525 4.350 -0.000 0.000 0.194 26 E C 0.544 176.838 176.600 -0.511 0.000 1.045 26 E CA 0.652 56.854 56.400 -0.331 0.000 0.868 26 E CB 0.220 29.787 29.700 -0.222 0.000 0.885 26 E HN 0.457 nan 8.360 nan 0.000 0.505 27 c N 2.021 120.315 118.600 -0.510 0.000 2.987 27 c HA 0.217 4.787 4.570 -0.000 0.000 0.262 27 c C -1.444 172.176 174.090 -0.783 0.000 1.531 27 c CA -1.045 54.867 56.329 -0.696 0.000 1.571 27 c CB -0.079 42.203 42.510 -0.380 0.000 2.381 27 c HN 0.282 nan 8.230 nan 0.000 0.519 28 P HA -0.037 nan 4.420 nan 0.000 0.237 28 P C 0.676 177.812 177.300 -0.273 0.000 1.178 28 P CA 0.957 63.749 63.100 -0.513 0.000 0.766 28 P CB -0.023 31.408 31.700 -0.449 0.000 0.876 29 W N -0.668 120.643 121.300 0.019 0.000 3.290 29 W HA 0.408 5.068 4.660 -0.000 0.000 0.287 29 W C 0.652 177.220 176.519 0.082 0.000 1.288 29 W CA -0.627 56.751 57.345 0.055 0.000 1.725 29 W CB -1.438 28.051 29.460 0.049 0.000 1.103 29 W HN -0.140 nan 8.180 nan 0.000 0.670 30 Q N 2.193 122.078 119.800 0.142 0.000 2.337 30 Q HA 0.310 4.650 4.340 -0.000 0.000 0.270 30 Q C -0.642 175.523 176.000 0.275 0.000 1.002 30 Q CA 0.164 56.085 55.803 0.197 0.000 0.888 30 Q CB 1.025 29.774 28.738 0.018 0.000 1.222 30 Q HN 0.104 nan 8.270 nan 0.000 0.400 31 V N 5.103 125.204 119.914 0.312 0.000 2.628 31 V HA 0.450 4.570 4.120 -0.000 0.000 0.306 31 V C -0.825 175.488 176.094 0.366 0.000 1.045 31 V CA -1.028 61.449 62.300 0.295 0.000 0.905 31 V CB 1.594 33.556 31.823 0.232 0.000 0.997 31 V HN 0.788 nan 8.190 nan 0.000 0.436 32 L N 5.496 126.855 121.223 0.227 0.000 2.296 32 L HA 0.610 4.949 4.340 -0.000 0.000 0.286 32 L C -0.763 176.123 176.870 0.026 0.000 1.023 32 L CA 0.137 55.008 54.840 0.052 0.000 0.812 32 L CB 1.059 42.873 42.059 -0.407 0.000 1.223 32 L HN 0.538 nan 8.230 nan 0.000 0.421 33 L N 6.263 127.509 121.223 0.038 0.000 2.295 33 L HA 0.527 4.867 4.340 -0.000 0.000 0.285 33 L C -0.706 176.147 176.870 -0.028 0.000 1.035 33 L CA -0.507 54.351 54.840 0.030 0.000 0.806 33 L CB 1.406 43.497 42.059 0.054 0.000 1.214 33 L HN 0.551 nan 8.230 nan 0.000 0.426 34 L N 3.817 125.026 121.223 -0.022 0.000 2.362 34 L HA 0.694 5.034 4.340 -0.000 0.000 0.271 34 L C -0.310 176.541 176.870 -0.031 0.000 1.002 34 L CA -0.650 54.162 54.840 -0.047 0.000 0.818 34 L CB 2.354 44.380 42.059 -0.054 0.000 1.298 34 L HN 0.343 nan 8.230 nan 0.000 0.420 38 G N -0.256 108.519 108.800 -0.043 0.000 2.245 38 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.264 38 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.264 38 G C 0.373 175.236 174.900 -0.062 0.000 0.985 38 G CA 0.283 45.353 45.100 -0.051 0.000 0.625 38 G HN 0.766 nan 8.290 nan 0.000 0.536 39 A N 0.157 122.941 122.820 -0.060 0.000 2.331 39 A HA 0.700 5.020 4.320 -0.000 0.000 0.283 39 A C 0.561 178.100 177.584 -0.075 0.000 1.142 39 A CA 0.570 52.568 52.037 -0.065 0.000 0.812 39 A CB 0.561 19.528 19.000 -0.056 0.000 1.074 39 A HN 0.746 nan 8.150 nan 0.000 0.497 40 Q N 1.113 120.864 119.800 -0.082 0.000 2.263 40 Q HA 0.122 4.462 4.340 -0.000 0.000 0.289 40 Q C 0.146 176.106 176.000 -0.067 0.000 1.061 40 Q CA 0.139 55.892 55.803 -0.084 0.000 0.927 40 Q CB 0.372 29.064 28.738 -0.076 0.000 1.154 40 Q HN 0.768 nan 8.270 nan 0.000 0.378 41 L N 4.253 125.431 121.223 -0.075 0.000 2.519 41 L HA 0.390 4.730 4.340 -0.000 0.000 0.194 41 L C -0.536 176.272 176.870 -0.103 0.000 1.072 41 L CA 0.876 55.653 54.840 -0.105 0.000 0.845 41 L CB 1.071 43.040 42.059 -0.150 0.000 1.138 41 L HN 0.790 nan 8.230 nan 0.000 0.487 42 c N -1.879 116.680 118.600 -0.068 0.000 3.275 42 c HA 0.670 5.240 4.570 -0.000 0.000 0.340 42 c C 0.395 174.523 174.090 0.064 0.000 1.366 42 c CA -0.756 55.547 56.329 -0.042 0.000 1.227 42 c CB 0.872 43.275 42.510 -0.178 0.000 1.512 42 c HN 0.566 nan 8.230 nan 0.000 0.461 43 G N -0.224 108.648 108.800 0.119 0.000 2.557 43 G HA2 0.799 4.759 3.960 -0.000 0.000 0.302 43 G HA3 0.799 4.759 3.960 -0.000 0.000 0.302 43 G C -0.158 174.845 174.900 0.172 0.000 1.311 43 G CA 0.280 45.503 45.100 0.205 0.000 1.030 43 G HN 1.524 nan 8.290 nan 0.000 0.509 44 G N -2.412 106.517 108.800 0.215 0.000 2.548 44 G HA2 0.548 4.508 3.960 -0.000 0.000 0.301 44 G HA3 0.548 4.508 3.960 -0.000 0.000 0.301 44 G C -1.446 173.596 174.900 0.237 0.000 1.349 44 G CA -0.350 44.877 45.100 0.211 0.000 0.792 44 G HN 0.729 nan 8.290 nan 0.000 0.481 45 T N 0.616 115.311 114.554 0.235 0.000 2.879 45 T HA 0.471 4.821 4.350 -0.000 0.000 0.290 45 T C -0.683 174.166 174.700 0.247 0.000 0.993 45 T CA -0.353 61.900 62.100 0.255 0.000 0.975 45 T CB 1.727 70.723 68.868 0.214 0.000 0.981 45 T HN 0.559 nan 8.240 nan 0.000 0.439 46 L N 5.064 126.453 121.223 0.276 0.000 2.410 46 L HA 0.448 4.787 4.340 -0.000 0.000 0.273 46 L C 0.863 177.872 176.870 0.230 0.000 1.152 46 L CA 0.228 55.218 54.840 0.251 0.000 0.855 46 L CB 0.147 42.357 42.059 0.251 0.000 1.129 46 L HN 0.798 nan 8.230 nan 0.000 0.463 47 I N 0.402 121.104 120.570 0.220 0.000 4.288 47 I HA 0.456 4.625 4.170 -0.000 0.000 0.331 47 I C -0.154 176.072 176.117 0.182 0.000 1.322 47 I CA -0.209 61.198 61.300 0.178 0.000 1.149 47 I CB 0.059 38.152 38.000 0.155 0.000 1.112 47 I HN 0.696 nan 8.210 nan 0.000 0.403 48 N N -0.359 118.473 118.700 0.221 0.000 3.449 48 N HA 0.120 4.860 4.740 -0.000 0.000 0.312 48 N C 0.591 176.204 175.510 0.171 0.000 1.557 48 N CA 0.075 53.242 53.050 0.195 0.000 0.864 48 N CB 0.128 38.748 38.487 0.222 0.000 1.799 48 N HN -0.060 nan 8.380 nan 0.000 0.554 49 T N -2.727 111.902 114.554 0.125 0.000 3.072 49 T HA 0.128 4.477 4.350 -0.000 0.000 0.266 49 T C 1.058 175.761 174.700 0.005 0.000 1.127 49 T CA 0.921 63.061 62.100 0.066 0.000 1.107 49 T CB -0.377 68.513 68.868 0.038 0.000 0.910 49 T HN 0.488 nan 8.240 nan 0.000 0.513 50 I N -1.490 119.061 120.570 -0.032 0.000 4.338 50 I HA 0.403 4.573 4.170 -0.000 0.000 0.329 50 I C -0.836 175.054 176.117 -0.378 0.000 1.378 50 I CA -0.878 60.268 61.300 -0.257 0.000 1.170 50 I CB 0.828 38.588 38.000 -0.400 0.000 1.206 50 I HN 0.185 nan 8.210 nan 0.000 0.432 51 W N 0.469 121.798 121.300 0.048 0.000 2.632 51 W HA 0.610 5.270 4.660 -0.000 0.000 0.328 51 W C -0.795 175.773 176.519 0.082 0.000 1.044 51 W CA -0.754 56.623 57.345 0.054 0.000 1.225 51 W CB 1.688 31.174 29.460 0.043 0.000 1.396 51 W HN -0.433 nan 8.180 nan 0.000 0.499 52 V N 3.794 123.929 119.914 0.368 0.000 2.656 52 V HA 0.470 4.589 4.120 -0.000 0.000 0.307 52 V C -0.568 175.691 176.094 0.275 0.000 1.051 52 V CA -1.101 61.364 62.300 0.276 0.000 0.893 52 V CB 1.831 33.787 31.823 0.221 0.000 0.999 52 V HN 0.271 nan 8.190 nan 0.000 0.426 53 V N 3.631 123.688 119.914 0.238 0.000 2.427 53 V HA 0.704 4.824 4.120 -0.000 0.000 0.286 53 V C 0.222 176.438 176.094 0.204 0.000 1.034 53 V CA 0.212 62.639 62.300 0.212 0.000 0.893 53 V CB 1.587 33.525 31.823 0.191 0.000 0.982 53 V HN 0.966 nan 8.190 nan 0.000 0.452 54 S N 2.967 118.787 115.700 0.200 0.000 2.998 54 S HA 0.897 5.367 4.470 -0.000 0.000 0.323 54 S C -0.616 174.058 174.600 0.124 0.000 1.141 54 S CA 0.051 58.363 58.200 0.186 0.000 0.873 54 S CB 1.775 65.135 63.200 0.267 0.000 1.315 54 S HN 1.049 nan 8.310 nan 0.000 0.637 55 A N 0.550 123.401 122.820 0.053 0.000 2.305 55 A HA 0.754 5.074 4.320 -0.000 0.000 0.322 55 A C 1.054 178.610 177.584 -0.047 0.000 1.187 55 A CA 0.085 52.089 52.037 -0.054 0.000 0.825 55 A CB 0.629 19.525 19.000 -0.174 0.000 1.164 55 A HN 1.252 nan 8.150 nan 0.000 0.498 56 A N 1.440 124.169 122.820 -0.152 0.000 1.948 56 A HA -0.209 4.110 4.320 -0.000 0.000 0.220 56 A C 1.819 179.296 177.584 -0.178 0.000 1.177 56 A CA 1.985 53.852 52.037 -0.283 0.000 0.636 56 A CB -1.085 17.250 19.000 -1.108 0.000 0.815 56 A HN 1.125 nan 8.150 nan 0.000 0.449 57 H N -1.635 117.334 119.070 -0.168 0.000 2.521 57 H HA -0.091 4.465 4.556 -0.000 0.000 0.286 57 H C 1.772 177.067 175.328 -0.054 0.000 1.034 57 H CA 1.355 57.421 56.048 0.030 0.000 1.278 57 H CB -0.863 28.961 29.762 0.103 0.000 1.386 57 H HN 0.424 nan 8.280 nan 0.000 0.567 58 c N 0.872 119.115 118.600 -0.595 0.000 2.422 58 c HA 0.006 4.576 4.570 -0.000 0.000 0.286 58 c C 0.578 174.143 174.090 -0.875 0.000 1.412 58 c CA 0.244 56.097 56.329 -0.794 0.000 1.786 58 c CB -1.622 40.242 42.510 -1.076 0.000 1.835 58 c HN 0.304 nan 8.230 nan 0.000 0.533 59 F N 0.443 120.365 119.950 -0.047 0.000 2.492 59 F HA 0.317 4.844 4.527 -0.000 0.000 0.327 59 F C 0.418 176.223 175.800 0.008 0.000 1.079 59 F CA -1.244 56.730 58.000 -0.045 0.000 0.967 59 F CB 0.055 39.127 39.000 0.119 0.000 1.169 59 F HN -0.183 nan 8.300 nan 0.000 0.472 60 N N 2.022 120.649 118.700 -0.122 0.000 1.939 60 N HA -0.218 4.522 4.740 -0.000 0.000 0.301 60 N C 0.408 175.899 175.510 -0.033 0.000 1.353 60 N CA 0.464 53.497 53.050 -0.028 0.000 0.851 60 N CB 0.108 38.596 38.487 0.002 0.000 1.153 60 N HN 0.658 nan 8.380 nan 0.000 0.496 61 W N 2.978 124.303 121.300 0.042 0.000 2.468 61 W HA -0.016 4.644 4.660 -0.000 0.000 0.262 61 W C 1.964 178.500 176.519 0.030 0.000 1.241 61 W CA 0.108 57.482 57.345 0.047 0.000 1.232 61 W CB 0.085 29.565 29.460 0.033 0.000 1.124 61 W HN 0.492 nan 8.180 nan 0.000 0.597 62 R N 0.055 120.677 120.500 0.204 0.000 2.310 62 R HA 0.027 4.366 4.340 -0.000 0.000 0.202 62 R C 0.502 176.839 176.300 0.063 0.000 0.933 62 R CA 0.350 56.521 56.100 0.118 0.000 1.054 62 R CB -0.162 30.187 30.300 0.082 0.000 0.985 62 R HN 0.034 nan 8.270 nan 0.000 0.489 63 N N 0.340 119.072 118.700 0.053 0.000 2.328 63 N HA 0.131 4.871 4.740 -0.000 0.000 0.247 63 N C -0.785 174.740 175.510 0.024 0.000 1.165 63 N CA 0.075 53.136 53.050 0.019 0.000 0.873 63 N CB 0.707 39.192 38.487 -0.003 0.000 1.125 63 N HN 0.060 nan 8.380 nan 0.000 0.513 64 L N 1.127 122.388 121.223 0.063 0.000 2.292 64 L HA 0.436 4.776 4.340 -0.000 0.000 0.284 64 L C -0.277 176.636 176.870 0.073 0.000 1.065 64 L CA -0.247 54.646 54.840 0.088 0.000 0.806 64 L CB 1.160 43.325 42.059 0.178 0.000 1.175 64 L HN -0.124 nan 8.230 nan 0.000 0.431 65 I N 2.704 123.309 120.570 0.058 0.000 2.545 65 I HA 0.514 4.684 4.170 -0.000 0.000 0.292 65 I C 0.013 176.167 176.117 0.063 0.000 1.040 65 I CA -0.520 60.810 61.300 0.049 0.000 1.068 65 I CB 1.973 39.982 38.000 0.016 0.000 1.251 65 I HN 0.567 nan 8.210 nan 0.000 0.424 66 A N 6.421 129.288 122.820 0.078 0.000 2.304 66 A HA 0.762 5.082 4.320 -0.000 0.000 0.323 66 A C -0.712 176.911 177.584 0.066 0.000 1.195 66 A CA -0.484 51.604 52.037 0.085 0.000 0.826 66 A CB 1.133 20.199 19.000 0.111 0.000 1.184 66 A HN 0.407 nan 8.150 nan 0.000 0.496 67 V N 4.131 124.074 119.914 0.049 0.000 2.417 67 V HA 0.398 4.518 4.120 -0.000 0.000 0.291 67 V C -0.344 175.797 176.094 0.079 0.000 1.024 67 V CA -0.654 61.668 62.300 0.036 0.000 0.861 67 V CB 1.233 33.036 31.823 -0.033 0.000 0.985 67 V HN 0.752 nan 8.190 nan 0.000 0.436 68 L N 3.090 124.365 121.223 0.088 0.000 2.334 68 L HA 0.686 5.025 4.340 -0.000 0.000 0.272 68 L C 1.221 178.151 176.870 0.100 0.000 1.020 68 L CA 0.637 55.545 54.840 0.114 0.000 0.812 68 L CB 1.137 43.260 42.059 0.105 0.000 1.264 68 L HN 0.955 nan 8.230 nan 0.000 0.439 69 G N 1.917 110.790 108.800 0.121 0.000 2.143 69 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.248 69 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.248 69 G C 0.301 175.268 174.900 0.112 0.000 0.991 69 G CA 0.484 45.648 45.100 0.106 0.000 0.689 69 G HN 0.603 nan 8.290 nan 0.000 0.522 70 E N -0.724 119.586 120.200 0.184 0.000 2.373 70 E HA 0.626 4.975 4.350 -0.000 0.000 0.263 70 E C 0.820 177.692 176.600 0.454 0.000 1.073 70 E CA -0.067 56.460 56.400 0.210 0.000 0.894 70 E CB 0.732 30.458 29.700 0.044 0.000 1.008 70 E HN 0.523 nan 8.360 nan 0.000 0.420 71 H N 0.980 120.223 119.070 0.288 0.000 2.039 71 H HA 0.240 4.795 4.556 -0.001 0.000 0.141 71 H C -0.960 174.587 175.328 0.365 0.000 1.103 71 H CA 0.155 56.392 56.048 0.316 0.000 1.115 71 H CB 0.317 30.146 29.762 0.111 0.000 0.802 71 H HN 0.445 nan 8.280 nan 0.000 0.282 72 D N 1.397 121.846 120.400 0.082 0.000 2.427 72 D HA 0.144 4.784 4.640 -0.000 0.000 0.226 72 D C 0.958 177.261 176.300 0.004 0.000 1.076 72 D CA -0.272 53.729 54.000 0.001 0.000 0.849 72 D CB 1.084 41.922 40.800 0.062 0.000 1.052 72 D HN 0.490 nan 8.370 nan 0.000 0.515 73 L N 2.602 123.797 121.223 -0.047 0.000 2.450 73 L HA -0.133 4.207 4.340 -0.000 0.000 0.224 73 L C 2.142 178.973 176.870 -0.065 0.000 1.149 73 L CA 0.871 55.633 54.840 -0.130 0.000 0.816 73 L CB -0.414 41.515 42.059 -0.216 0.000 0.932 73 L HN 0.355 nan 8.230 nan 0.000 0.449 74 S N -0.761 114.924 115.700 -0.025 0.000 2.527 74 S HA -0.008 4.462 4.470 -0.000 0.000 0.222 74 S C 0.550 175.153 174.600 0.005 0.000 0.985 74 S CA -0.302 57.892 58.200 -0.011 0.000 0.921 74 S CB -0.164 63.035 63.200 -0.001 0.000 0.772 74 S HN 0.644 nan 8.310 nan 0.000 0.529 75 E N -0.267 119.942 120.200 0.015 0.000 2.393 75 E HA 0.492 4.842 4.350 -0.000 0.000 0.273 75 E C -1.366 175.269 176.600 0.059 0.000 0.918 75 E CA -1.082 55.341 56.400 0.038 0.000 0.773 75 E CB 0.617 30.336 29.700 0.032 0.000 1.275 75 E HN 0.354 nan 8.360 nan 0.000 0.451 76 H N 0.827 119.887 119.070 -0.016 0.000 2.519 76 H HA 0.228 4.783 4.556 -0.000 0.000 0.316 76 H C -0.629 174.687 175.328 -0.019 0.000 1.065 76 H CA -0.372 55.664 56.048 -0.020 0.000 1.264 76 H CB 1.234 30.983 29.762 -0.022 0.000 1.413 76 H HN 0.685 nan 8.280 nan 0.000 0.465 77 D N 2.600 122.755 120.400 -0.407 0.000 2.433 77 D HA 0.151 4.790 4.640 -0.000 0.000 0.211 77 D C 1.526 177.597 176.300 -0.381 0.000 1.114 77 D CA 0.360 54.188 54.000 -0.287 0.000 0.837 77 D CB 0.293 40.988 40.800 -0.176 0.000 0.984 77 D HN 0.830 nan 8.370 nan 0.000 0.505 78 G N 0.625 108.965 108.800 -0.766 0.000 2.176 78 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.253 78 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.253 78 G C 0.677 175.440 174.900 -0.227 0.000 0.979 78 G CA 0.343 45.214 45.100 -0.382 0.000 0.641 78 G HN 0.348 nan 8.290 nan 0.000 0.530 79 D N 0.843 121.078 120.400 -0.275 0.000 2.348 79 D HA 0.175 4.815 4.640 -0.000 0.000 0.211 79 D C 0.968 177.208 176.300 -0.100 0.000 0.998 79 D CA 0.505 54.387 54.000 -0.197 0.000 0.873 79 D CB 0.226 40.790 40.800 -0.393 0.000 0.925 79 D HN 0.627 nan 8.370 nan 0.000 0.524 80 E N 0.952 121.080 120.200 -0.120 0.000 2.373 80 E HA 0.246 4.596 4.350 -0.000 0.000 0.267 80 E C -0.029 176.587 176.600 0.026 0.000 1.032 80 E CA 0.230 56.613 56.400 -0.028 0.000 0.889 80 E CB 0.854 30.541 29.700 -0.022 0.000 0.984 80 E HN 0.002 nan 8.360 nan 0.000 0.425 81 Q N 1.278 121.104 119.800 0.044 0.000 2.292 81 Q HA 0.434 4.774 4.340 -0.000 0.000 0.270 81 Q C -1.191 174.844 176.000 0.059 0.000 1.024 81 Q CA -0.577 55.259 55.803 0.055 0.000 0.768 81 Q CB 2.185 30.953 28.738 0.050 0.000 1.250 81 Q HN 0.399 nan 8.270 nan 0.000 0.447 82 S N 2.439 118.178 115.700 0.065 0.000 2.475 82 S HA 0.617 5.087 4.470 -0.000 0.000 0.298 82 S C -0.564 174.097 174.600 0.102 0.000 1.119 82 S CA -0.814 57.426 58.200 0.067 0.000 1.085 82 S CB 0.859 64.090 63.200 0.051 0.000 1.028 82 S HN 0.342 nan 8.310 nan 0.000 0.489 83 R N 1.718 122.289 120.500 0.117 0.000 2.725 83 R HA 0.420 4.760 4.340 -0.000 0.000 0.277 83 R C -0.601 175.813 176.300 0.190 0.000 0.987 83 R CA -0.801 55.429 56.100 0.217 0.000 0.901 83 R CB 1.436 31.819 30.300 0.138 0.000 1.207 83 R HN 0.607 nan 8.270 nan 0.000 0.463 84 R N 0.553 121.186 120.500 0.221 0.000 2.543 84 R HA 0.240 4.580 4.340 -0.000 0.000 0.277 84 R C -0.071 176.302 176.300 0.121 0.000 1.074 84 R CA -0.432 55.697 56.100 0.049 0.000 1.076 84 R CB 0.610 30.796 30.300 -0.191 0.000 0.993 84 R HN 0.182 nan 8.270 nan 0.000 0.459 85 V N 3.157 123.123 119.914 0.088 0.000 2.389 85 V HA 0.075 4.195 4.120 -0.000 0.000 0.264 85 V C 1.003 177.135 176.094 0.063 0.000 1.049 85 V CA 0.335 62.686 62.300 0.085 0.000 0.932 85 V CB 0.822 32.719 31.823 0.124 0.000 1.011 85 V HN 0.997 nan 8.190 nan 0.000 0.475 86 A N 4.426 127.262 122.820 0.028 0.000 2.030 86 A HA 0.179 4.499 4.320 -0.000 0.000 0.215 86 A C 0.910 178.485 177.584 -0.015 0.000 1.164 86 A CA 0.513 52.555 52.037 0.008 0.000 0.697 86 A CB 0.172 19.166 19.000 -0.009 0.000 0.827 86 A HN 0.711 nan 8.150 nan 0.000 0.457 87 Q N -1.145 118.638 119.800 -0.027 0.000 2.309 87 Q HA 0.547 4.887 4.340 -0.000 0.000 0.273 87 Q C -2.062 173.917 176.000 -0.035 0.000 1.040 87 Q CA -0.268 55.513 55.803 -0.037 0.000 0.834 87 Q CB 2.466 31.193 28.738 -0.018 0.000 1.345 87 Q HN 0.033 nan 8.270 nan 0.000 0.414 88 V N 5.443 125.295 119.914 -0.104 0.000 2.376 88 V HA 0.509 4.629 4.120 -0.000 0.000 0.287 88 V C -0.559 175.448 176.094 -0.145 0.000 1.015 88 V CA -0.449 61.737 62.300 -0.190 0.000 0.834 88 V CB 1.273 32.878 31.823 -0.365 0.000 1.001 88 V HN 0.709 nan 8.190 nan 0.000 0.428 89 I N 6.241 126.789 120.570 -0.037 0.000 2.339 89 I HA 0.533 4.703 4.170 -0.000 0.000 0.290 89 I C -0.477 175.747 176.117 0.179 0.000 0.994 89 I CA -0.274 61.050 61.300 0.039 0.000 1.191 89 I CB 1.463 39.459 38.000 -0.006 0.000 1.343 89 I HN 0.402 nan 8.210 nan 0.000 0.458 90 I N 7.900 128.595 120.570 0.208 0.000 2.509 90 I HA 0.392 4.561 4.170 -0.000 0.000 0.293 90 I C -2.294 173.999 176.117 0.292 0.000 1.020 90 I CA -2.197 59.222 61.300 0.199 0.000 1.088 90 I CB 2.709 40.764 38.000 0.091 0.000 1.267 90 I HN 0.278 nan 8.210 nan 0.000 0.430 91 P HA 0.047 nan 4.420 nan 0.000 0.271 91 P C 0.627 177.955 177.300 0.046 0.000 1.218 91 P CA -0.183 62.896 63.100 -0.036 0.000 0.780 91 P CB 0.866 32.135 31.700 -0.719 0.000 0.901 92 S N 1.281 117.043 115.700 0.104 0.000 2.420 92 S HA -0.188 4.282 4.470 -0.000 0.000 0.237 92 S C 1.529 176.121 174.600 -0.013 0.000 1.023 92 S CA 2.025 60.266 58.200 0.068 0.000 0.991 92 S CB -1.918 61.333 63.200 0.084 0.000 0.792 92 S HN 0.639 nan 8.310 nan 0.000 0.488 93 T N -2.558 111.910 114.554 -0.144 0.000 3.085 93 T HA 0.096 4.446 4.350 -0.000 0.000 0.263 93 T C 0.456 175.075 174.700 -0.135 0.000 1.127 93 T CA -0.089 61.847 62.100 -0.273 0.000 1.103 93 T CB -0.718 67.673 68.868 -0.795 0.000 0.921 93 T HN 0.492 nan 8.240 nan 0.000 0.510 94 Y N 2.333 122.540 120.300 -0.156 0.000 2.377 94 Y HA 0.458 5.008 4.550 -0.000 0.000 0.330 94 Y C -0.691 175.211 175.900 0.003 0.000 1.108 94 Y CA -1.395 56.685 58.100 -0.033 0.000 1.308 94 Y CB 0.661 39.103 38.460 -0.029 0.000 1.216 94 Y HN -0.077 nan 8.280 nan 0.000 0.518 95 V N 9.529 128.966 119.914 -0.796 0.000 2.357 95 V HA 0.317 4.437 4.120 -0.000 0.000 0.284 95 V C -2.191 173.346 176.094 -0.928 0.000 1.018 95 V CA -2.294 59.634 62.300 -0.621 0.000 0.841 95 V CB 1.256 32.895 31.823 -0.307 0.000 0.991 95 V HN 0.757 nan 8.190 nan 0.000 0.437 96 P HA 0.152 nan 4.420 nan 0.000 0.264 96 P C 1.001 178.214 177.300 -0.145 0.000 1.183 96 P CA 1.478 64.469 63.100 -0.182 0.000 0.763 96 P CB 0.528 32.272 31.700 0.072 0.000 0.807 97 G N 1.130 109.907 108.800 -0.038 0.000 2.157 97 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.248 97 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.248 97 G C 0.302 175.132 174.900 -0.117 0.000 0.979 97 G CA 0.420 45.489 45.100 -0.051 0.000 0.650 97 G HN 0.855 nan 8.290 nan 0.000 0.529 98 T N -4.116 110.332 114.554 -0.176 0.000 2.858 98 T HA 0.726 5.076 4.350 -0.000 0.000 0.285 98 T C 1.255 175.875 174.700 -0.135 0.000 1.052 98 T CA 0.934 62.913 62.100 -0.201 0.000 1.009 98 T CB 1.595 70.330 68.868 -0.221 0.000 1.241 98 T HN 0.806 nan 8.240 nan 0.000 0.542 99 T N -2.396 112.042 114.554 -0.194 0.000 3.023 99 T HA 0.248 4.598 4.350 -0.000 0.000 0.249 99 T C 0.723 175.449 174.700 0.043 0.000 1.050 99 T CA -0.183 61.813 62.100 -0.173 0.000 1.088 99 T CB -0.581 67.869 68.868 -0.695 0.000 0.946 99 T HN 0.663 nan 8.240 nan 0.000 0.480 100 N N 1.238 119.948 118.700 0.016 0.000 2.508 100 N HA -0.008 4.732 4.740 -0.000 0.000 0.264 100 N C -0.582 174.995 175.510 0.112 0.000 1.216 100 N CA -0.295 52.762 53.050 0.012 0.000 0.943 100 N CB 0.066 38.526 38.487 -0.045 0.000 1.113 100 N HN 0.343 nan 8.380 nan 0.000 0.447 101 H N 0.249 119.350 119.070 0.052 0.000 2.826 101 H HA -0.161 4.395 4.556 -0.000 0.000 0.306 101 H C -0.928 174.320 175.328 -0.133 0.000 1.235 101 H CA 0.383 56.358 56.048 -0.121 0.000 1.150 101 H CB -1.354 28.254 29.762 -0.257 0.000 1.409 101 H HN 0.629 nan 8.280 nan 0.000 0.420 102 D N 1.208 121.613 120.400 0.008 0.000 2.558 102 D HA 0.425 5.065 4.640 -0.000 0.000 0.221 102 D C 0.231 176.425 176.300 -0.175 0.000 1.143 102 D CA -0.056 53.921 54.000 -0.038 0.000 1.010 102 D CB -0.386 40.514 40.800 0.167 0.000 1.068 102 D HN 0.508 nan 8.370 nan 0.000 0.511 103 I N 0.775 121.146 120.570 -0.332 0.000 2.752 103 I HA 0.658 4.828 4.170 -0.000 0.000 0.295 103 I C -1.866 174.153 176.117 -0.163 0.000 1.219 103 I CA -0.665 60.461 61.300 -0.290 0.000 1.030 103 I CB 1.832 39.474 38.000 -0.597 0.000 1.259 103 I HN 0.212 nan 8.210 nan 0.000 0.423 104 A N 6.554 129.388 122.820 0.022 0.000 2.422 104 A HA 0.763 5.083 4.320 -0.000 0.000 0.302 104 A C -2.089 175.601 177.584 0.176 0.000 1.041 104 A CA -0.489 51.613 52.037 0.108 0.000 0.708 104 A CB 1.751 20.820 19.000 0.115 0.000 1.257 104 A HN 0.665 nan 8.150 nan 0.000 0.414 105 L N 2.630 123.969 121.223 0.192 0.000 2.305 105 L HA 0.744 5.083 4.340 -0.000 0.000 0.284 105 L C -1.666 175.343 176.870 0.231 0.000 1.013 105 L CA -0.434 54.524 54.840 0.197 0.000 0.819 105 L CB 1.081 43.176 42.059 0.060 0.000 1.227 105 L HN 0.530 nan 8.230 nan 0.000 0.417 106 L N 5.352 126.748 121.223 0.289 0.000 2.296 106 L HA 0.562 4.902 4.340 -0.000 0.000 0.286 106 L C 0.053 177.040 176.870 0.194 0.000 1.023 106 L CA -0.131 54.830 54.840 0.203 0.000 0.812 106 L CB 1.431 43.585 42.059 0.158 0.000 1.223 106 L HN 0.584 nan 8.230 nan 0.000 0.421 107 R N 3.612 124.077 120.500 -0.059 0.000 2.265 107 R HA 0.562 4.902 4.340 -0.000 0.000 0.319 107 R C -0.923 175.204 176.300 -0.288 0.000 1.006 107 R CA -0.618 55.145 56.100 -0.561 0.000 0.880 107 R CB 0.686 30.527 30.300 -0.764 0.000 1.077 107 R HN 0.597 nan 8.270 nan 0.000 0.454 108 L N 4.528 125.571 121.223 -0.299 0.000 2.418 108 L HA 0.110 4.450 4.340 -0.000 0.000 0.265 108 L C 2.038 178.827 176.870 -0.135 0.000 1.143 108 L CA -0.521 54.240 54.840 -0.131 0.000 0.809 108 L CB 1.040 43.032 42.059 -0.111 0.000 1.124 108 L HN 0.791 nan 8.230 nan 0.000 0.456 109 H N 1.393 120.402 119.070 -0.102 0.000 2.457 109 H HA -0.034 4.522 4.556 -0.000 0.000 0.294 109 H C 0.178 175.456 175.328 -0.084 0.000 1.064 109 H CA 0.696 56.693 56.048 -0.086 0.000 1.330 109 H CB 0.591 30.324 29.762 -0.047 0.000 1.395 109 H HN 0.658 nan 8.280 nan 0.000 0.541 110 Q N 0.762 120.140 119.800 -0.704 0.000 2.377 110 Q HA 0.419 4.758 4.340 -0.000 0.000 0.279 110 Q C -3.051 172.755 176.000 -0.322 0.000 1.049 110 Q CA -2.333 53.140 55.803 -0.550 0.000 0.825 110 Q CB 3.111 31.374 28.738 -0.793 0.000 1.401 110 Q HN 0.049 nan 8.270 nan 0.000 0.404 111 P HA 0.004 nan 4.420 nan 0.000 0.269 111 P C -0.623 176.625 177.300 -0.088 0.000 1.209 111 P CA -0.256 62.769 63.100 -0.125 0.000 0.776 111 P CB 0.473 32.126 31.700 -0.079 0.000 0.876 112 V N 0.834 120.725 119.914 -0.040 0.000 3.003 112 V HA 0.258 4.378 4.120 -0.000 0.000 0.305 112 V C 0.020 176.119 176.094 0.009 0.000 1.078 112 V CA -0.470 61.828 62.300 -0.003 0.000 1.083 112 V CB 0.661 32.504 31.823 0.033 0.000 1.039 112 V HN 0.180 nan 8.190 nan 0.000 0.481 113 V N 4.647 124.573 119.914 0.019 0.000 2.406 113 V HA 0.311 4.431 4.120 -0.000 0.000 0.272 113 V C 0.391 176.509 176.094 0.039 0.000 1.043 113 V CA -0.467 61.848 62.300 0.024 0.000 0.915 113 V CB 0.829 32.664 31.823 0.022 0.000 0.988 113 V HN 0.751 nan 8.190 nan 0.000 0.466 114 L N 5.845 127.093 121.223 0.042 0.000 2.453 114 L HA 0.471 4.811 4.340 -0.000 0.000 0.272 114 L C 0.689 177.582 176.870 0.039 0.000 1.182 114 L CA 0.435 55.304 54.840 0.049 0.000 0.858 114 L CB 0.620 42.712 42.059 0.055 0.000 1.120 114 L HN 0.911 nan 8.230 nan 0.000 0.474 115 T N -2.824 111.752 114.554 0.037 0.000 2.731 115 T HA 0.209 4.559 4.350 -0.000 0.000 0.300 115 T C 0.281 174.968 174.700 -0.020 0.000 1.283 115 T CA -0.791 61.327 62.100 0.029 0.000 1.005 115 T CB 1.399 70.309 68.868 0.070 0.000 1.420 115 T HN 0.402 nan 8.240 nan 0.000 0.503 116 D N -0.187 120.167 120.400 -0.076 0.000 2.265 116 D HA -0.026 4.614 4.640 -0.000 0.000 0.208 116 D C 1.214 177.264 176.300 -0.418 0.000 0.977 116 D CA 1.549 55.398 54.000 -0.252 0.000 0.871 116 D CB -0.190 40.398 40.800 -0.353 0.000 0.925 116 D HN 0.709 nan 8.370 nan 0.000 0.485 117 H N -1.856 117.181 119.070 -0.055 0.000 2.652 117 H HA 0.336 4.892 4.556 -0.000 0.000 0.274 117 H C -0.410 174.884 175.328 -0.057 0.000 1.021 117 H CA -0.064 55.940 56.048 -0.073 0.000 1.187 117 H CB 1.050 30.776 29.762 -0.059 0.000 1.505 117 H HN -0.170 nan 8.280 nan 0.000 0.530 118 V N 1.640 121.578 119.914 0.039 0.000 2.509 118 V HA 0.343 4.463 4.120 -0.000 0.000 0.289 118 V C -1.021 175.111 176.094 0.063 0.000 1.026 118 V CA -0.707 61.628 62.300 0.058 0.000 0.872 118 V CB 1.936 33.806 31.823 0.079 0.000 1.017 118 V HN -0.099 nan 8.190 nan 0.000 0.436 119 V N 6.690 126.662 119.914 0.096 0.000 2.851 119 V HA 0.546 4.665 4.120 -0.000 0.000 0.307 119 V C -2.518 173.778 176.094 0.336 0.000 1.129 119 V CA -1.687 60.719 62.300 0.177 0.000 0.932 119 V CB 3.214 35.133 31.823 0.160 0.000 1.024 119 V HN 0.629 nan 8.190 nan 0.000 0.426 120 P HA 0.291 nan 4.420 nan 0.000 0.278 120 P C -0.763 176.698 177.300 0.269 0.000 1.238 120 P CA -0.409 62.864 63.100 0.287 0.000 0.794 120 P CB 1.310 33.119 31.700 0.181 0.000 0.955 121 L N 3.430 124.698 121.223 0.074 0.000 2.371 121 L HA 0.188 4.528 4.340 -0.000 0.000 0.272 121 L C -0.274 176.495 176.870 -0.169 0.000 1.124 121 L CA -0.202 54.396 54.840 -0.404 0.000 0.816 121 L CB 0.150 41.794 42.059 -0.691 0.000 1.129 121 L HN 0.446 nan 8.230 nan 0.000 0.448 122 C N 5.272 124.435 119.300 -0.228 0.000 2.648 122 C HA 0.224 4.684 4.460 -0.000 0.000 0.415 122 C C 0.380 175.430 174.990 0.099 0.000 1.366 122 C CA -0.871 58.107 59.018 -0.067 0.000 1.756 122 C CB -0.713 26.913 27.740 -0.190 0.000 2.549 122 C HN 0.642 nan 8.230 nan 0.000 0.597 123 L N 8.183 129.486 121.223 0.134 0.000 2.278 123 L HA 0.418 4.758 4.340 -0.000 0.000 0.287 123 L C -1.598 175.411 176.870 0.231 0.000 1.072 123 L CA -0.977 53.967 54.840 0.174 0.000 0.819 123 L CB 0.317 42.452 42.059 0.127 0.000 1.176 123 L HN 0.530 nan 8.230 nan 0.000 0.435 124 P HA 0.167 nan 4.420 nan 0.000 0.276 124 P C -0.859 176.547 177.300 0.177 0.000 1.252 124 P CA -0.560 62.711 63.100 0.284 0.000 0.802 124 P CB 0.711 32.559 31.700 0.247 0.000 1.035 125 E N 0.511 120.797 120.200 0.143 0.000 2.415 125 E HA -0.031 4.319 4.350 -0.000 0.000 0.262 125 E C 1.421 178.082 176.600 0.102 0.000 1.038 125 E CA -0.118 56.342 56.400 0.100 0.000 0.921 125 E CB 0.671 30.405 29.700 0.058 0.000 0.950 125 E HN 0.401 nan 8.360 nan 0.000 0.438 126 R N 1.519 122.062 120.500 0.072 0.000 2.094 126 R HA -0.205 4.134 4.340 -0.000 0.000 0.239 126 R C 2.208 178.514 176.300 0.010 0.000 1.137 126 R CA 2.510 58.637 56.100 0.045 0.000 0.943 126 R CB -0.488 29.838 30.300 0.044 0.000 0.850 126 R HN 0.769 nan 8.270 nan 0.000 0.433 127 T N -1.022 113.544 114.554 0.020 0.000 2.708 127 T HA -0.185 4.165 4.350 -0.000 0.000 0.266 127 T C 0.976 175.671 174.700 -0.008 0.000 1.037 127 T CA 0.562 62.661 62.100 -0.003 0.000 1.146 127 T CB -0.635 68.237 68.868 0.007 0.000 0.865 127 T HN 0.211 nan 8.240 nan 0.000 0.435 128 F N 3.499 123.361 119.950 -0.147 0.000 2.602 128 F HA 0.408 4.935 4.527 -0.000 0.000 0.367 128 F C 0.011 175.646 175.800 -0.276 0.000 1.126 128 F CA -0.456 57.405 58.000 -0.233 0.000 1.321 128 F CB 0.073 38.915 39.000 -0.262 0.000 1.094 128 F HN 0.210 nan 8.300 nan 0.000 0.594 135 F N 1.635 121.587 119.950 0.004 0.000 2.422 135 F HA 0.638 5.165 4.527 -0.000 0.000 0.333 135 F C -0.041 175.772 175.800 0.022 0.000 1.095 135 F CA -0.219 57.798 58.000 0.028 0.000 1.038 135 F CB 2.223 41.259 39.000 0.059 0.000 1.156 135 F HN -0.063 nan 8.300 nan 0.000 0.483 136 S N 2.241 118.034 115.700 0.155 0.000 2.618 136 S HA 0.642 5.112 4.470 -0.000 0.000 0.277 136 S C -1.084 173.530 174.600 0.023 0.000 1.138 136 S CA -0.847 57.354 58.200 0.002 0.000 0.844 136 S CB 1.750 64.628 63.200 -0.536 0.000 1.127 136 S HN 0.370 nan 8.310 nan 0.000 0.474 137 L N 2.352 123.625 121.223 0.083 0.000 2.289 137 L HA 0.654 4.994 4.340 -0.000 0.000 0.285 137 L C -0.347 176.533 176.870 0.016 0.000 1.049 137 L CA -0.816 54.068 54.840 0.073 0.000 0.804 137 L CB 1.187 43.280 42.059 0.056 0.000 1.195 137 L HN 0.499 nan 8.230 nan 0.000 0.428 138 V N 0.408 120.365 119.914 0.072 0.000 2.715 138 V HA 0.927 5.047 4.120 -0.000 0.000 0.310 138 V C -0.142 176.009 176.094 0.095 0.000 1.054 138 V CA -0.405 61.977 62.300 0.136 0.000 0.928 138 V CB 1.694 33.668 31.823 0.251 0.000 1.007 138 V HN 0.848 nan 8.190 nan 0.000 0.437 139 S N 1.441 117.189 115.700 0.080 0.000 2.607 139 S HA 1.054 5.524 4.470 -0.000 0.000 0.273 139 S C -0.175 174.385 174.600 -0.067 0.000 1.148 139 S CA -0.191 57.989 58.200 -0.032 0.000 0.833 139 S CB 1.560 64.705 63.200 -0.091 0.000 1.130 139 S HN 2.445 nan 8.310 nan 0.000 0.470 140 G N -0.394 108.273 108.800 -0.221 0.000 2.320 140 G HA2 0.355 4.314 3.960 -0.000 0.000 0.297 140 G HA3 0.355 4.314 3.960 -0.000 0.000 0.297 140 G C -1.532 173.194 174.900 -0.289 0.000 1.344 140 G CA -0.829 44.138 45.100 -0.222 0.000 0.851 140 G HN 0.652 nan 8.290 nan 0.000 0.567 141 W N 1.535 122.844 121.300 0.014 0.000 3.151 141 W HA 0.415 5.074 4.660 -0.001 0.000 0.424 141 W C 1.049 177.568 176.519 0.000 0.000 1.012 141 W CA -0.103 57.238 57.345 -0.006 0.000 2.018 141 W CB 0.673 30.123 29.460 -0.018 0.000 1.087 141 W HN 0.812 nan 8.180 nan 0.000 0.740 142 G N 1.071 109.970 108.800 0.164 0.000 2.553 142 G HA2 0.150 4.110 3.960 -0.000 0.000 0.278 142 G HA3 0.150 4.110 3.960 -0.000 0.000 0.278 142 G C -0.241 174.708 174.900 0.081 0.000 1.349 142 G CA -0.398 44.770 45.100 0.113 0.000 1.037 142 G HN -0.003 nan 8.290 nan 0.000 0.508 143 Q N -0.802 119.034 119.800 0.061 0.000 2.315 143 Q HA 0.170 4.510 4.340 -0.000 0.000 0.289 143 Q C 1.318 177.340 176.000 0.037 0.000 1.044 143 Q CA 0.174 56.004 55.803 0.044 0.000 0.920 143 Q CB 0.963 29.723 28.738 0.035 0.000 1.214 143 Q HN 0.394 nan 8.270 nan 0.000 0.392 144 L N 1.839 123.080 121.223 0.030 0.000 2.492 144 L HA 0.138 4.478 4.340 -0.000 0.000 0.223 144 L C 0.067 176.947 176.870 0.018 0.000 1.132 144 L CA 0.482 55.335 54.840 0.022 0.000 0.850 144 L CB 0.030 42.099 42.059 0.017 0.000 0.966 144 L HN 0.454 nan 8.230 nan 0.000 0.454 145 L N -1.594 119.641 121.223 0.019 0.000 2.506 145 L HA 0.322 4.662 4.340 -0.000 0.000 0.257 145 L C -0.968 175.912 176.870 0.017 0.000 0.964 145 L CA -0.997 53.852 54.840 0.015 0.000 0.836 145 L CB 2.262 44.328 42.059 0.011 0.000 1.384 145 L HN -0.269 nan 8.230 nan 0.000 0.410 146 D N 3.138 123.547 120.400 0.015 0.000 2.488 146 D HA 0.161 4.801 4.640 -0.000 0.000 0.238 146 D C 0.123 176.429 176.300 0.010 0.000 1.138 146 D CA 0.606 54.614 54.000 0.013 0.000 0.873 146 D CB 0.517 41.323 40.800 0.011 0.000 1.183 146 D HN 0.372 nan 8.370 nan 0.000 0.458 150 A N 0.022 122.851 122.820 0.015 0.000 2.445 150 A HA 0.639 4.959 4.320 -0.000 0.000 0.242 150 A C 1.200 178.801 177.584 0.029 0.000 1.075 150 A CA 0.845 52.894 52.037 0.019 0.000 0.777 150 A CB -0.248 18.761 19.000 0.015 0.000 1.013 150 A HN 2.019 nan 8.150 nan 0.000 0.493 151 T N -0.189 114.387 114.554 0.037 0.000 2.860 151 T HA 0.550 4.900 4.350 -0.000 0.000 0.299 151 T C 0.361 175.104 174.700 0.071 0.000 1.045 151 T CA -0.107 62.030 62.100 0.061 0.000 1.071 151 T CB 0.817 69.727 68.868 0.071 0.000 0.985 151 T HN 1.464 nan 8.240 nan 0.000 0.537 152 A N 1.727 124.610 122.820 0.104 0.000 2.401 152 A HA 0.516 4.835 4.320 -0.000 0.000 0.259 152 A C 1.303 178.992 177.584 0.174 0.000 1.103 152 A CA -0.811 51.290 52.037 0.107 0.000 0.789 152 A CB -0.162 18.884 19.000 0.076 0.000 1.035 152 A HN 0.961 nan 8.150 nan 0.000 0.491 153 L N 0.752 122.043 121.223 0.113 0.000 2.209 153 L HA 0.050 4.389 4.340 -0.000 0.000 0.207 153 L C 0.928 177.894 176.870 0.160 0.000 1.094 153 L CA 0.901 55.806 54.840 0.108 0.000 0.790 153 L CB -0.123 41.959 42.059 0.038 0.000 0.932 153 L HN 0.722 nan 8.230 nan 0.000 0.447 154 E N 0.573 120.818 120.200 0.074 0.000 2.214 154 E HA 0.264 4.614 4.350 -0.000 0.000 0.274 154 E C -0.942 175.553 176.600 -0.176 0.000 0.977 154 E CA -1.000 55.342 56.400 -0.097 0.000 0.827 154 E CB 2.449 32.023 29.700 -0.210 0.000 1.130 154 E HN -0.128 nan 8.360 nan 0.000 0.394 155 L N 3.309 124.283 121.223 -0.416 0.000 2.499 155 L HA 0.043 4.383 4.340 -0.000 0.000 0.273 155 L C -0.738 175.871 176.870 -0.434 0.000 1.195 155 L CA 0.880 55.212 54.840 -0.846 0.000 0.882 155 L CB 0.106 41.678 42.059 -0.811 0.000 1.133 155 L HN 0.484 nan 8.230 nan 0.000 0.483 156 M N 5.533 124.895 119.600 -0.396 0.000 2.644 156 M HA 0.562 5.041 4.480 -0.000 0.000 0.316 156 M C -0.745 175.455 176.300 -0.167 0.000 1.200 156 M CA -0.647 54.535 55.300 -0.196 0.000 0.944 156 M CB 1.574 34.102 32.600 -0.121 0.000 1.691 156 M HN 0.447 nan 8.290 nan 0.000 0.471 157 V N 2.887 122.746 119.914 -0.091 0.000 2.971 157 V HA 0.794 4.914 4.120 -0.000 0.000 0.309 157 V C -2.186 173.908 176.094 0.001 0.000 1.130 157 V CA -0.751 61.516 62.300 -0.054 0.000 0.964 157 V CB 2.852 34.627 31.823 -0.080 0.000 1.029 157 V HN 0.785 nan 8.190 nan 0.000 0.427 158 L N 4.968 126.219 121.223 0.047 0.000 2.464 158 L HA 0.567 4.907 4.340 -0.000 0.000 0.266 158 L C -0.675 176.284 176.870 0.147 0.000 0.965 158 L CA -0.089 54.810 54.840 0.098 0.000 0.833 158 L CB 2.132 44.269 42.059 0.129 0.000 1.296 158 L HN 0.786 nan 8.230 nan 0.000 0.405 159 N N 3.581 122.390 118.700 0.182 0.000 2.422 159 N HA 0.586 5.326 4.740 -0.000 0.000 0.264 159 N C -1.131 174.648 175.510 0.449 0.000 1.063 159 N CA -0.351 52.863 53.050 0.272 0.000 0.959 159 N CB 1.025 39.627 38.487 0.192 0.000 1.087 159 N HN 0.532 nan 8.380 nan 0.000 0.483 160 V N 2.022 122.182 119.914 0.410 0.000 2.735 160 V HA 0.693 4.813 4.120 -0.000 0.000 0.310 160 V C -2.678 173.446 176.094 0.050 0.000 1.061 160 V CA -2.276 60.215 62.300 0.318 0.000 0.913 160 V CB 1.819 33.783 31.823 0.234 0.000 1.005 160 V HN 0.521 nan 8.190 nan 0.000 0.428 161 P HA 0.433 nan 4.420 nan 0.000 0.288 161 P C -0.960 176.123 177.300 -0.361 0.000 1.267 161 P CA -0.525 62.119 63.100 -0.761 0.000 0.815 161 P CB 1.594 32.637 31.700 -1.095 0.000 0.989 162 R N 2.384 122.702 120.500 -0.304 0.000 2.457 162 R HA 0.542 4.882 4.340 -0.000 0.000 0.284 162 R C -0.896 175.253 176.300 -0.253 0.000 1.024 162 R CA -0.604 55.381 56.100 -0.191 0.000 1.025 162 R CB 0.289 30.444 30.300 -0.241 0.000 1.063 162 R HN 0.348 nan 8.270 nan 0.000 0.493 163 L N 3.958 125.042 121.223 -0.232 0.000 2.346 163 L HA 0.433 4.773 4.340 -0.000 0.000 0.274 163 L C 0.054 176.805 176.870 -0.200 0.000 1.007 163 L CA -0.450 54.224 54.840 -0.277 0.000 0.818 163 L CB 1.873 43.656 42.059 -0.461 0.000 1.284 163 L HN 0.680 nan 8.230 nan 0.000 0.424 164 M N 1.202 120.693 119.600 -0.181 0.000 2.249 164 M HA 0.011 4.490 4.480 -0.000 0.000 0.340 164 M C 1.302 177.526 176.300 -0.127 0.000 1.166 164 M CA 0.245 55.462 55.300 -0.139 0.000 1.115 164 M CB 0.638 33.165 32.600 -0.122 0.000 1.606 164 M HN 0.750 nan 8.290 nan 0.000 0.448 165 T N 0.813 115.315 114.554 -0.086 0.000 2.720 165 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 165 T C 1.702 176.362 174.700 -0.066 0.000 1.037 165 T CA 1.257 63.318 62.100 -0.066 0.000 1.144 165 T CB -0.038 68.813 68.868 -0.028 0.000 0.864 165 T HN 0.591 nan 8.240 nan 0.000 0.444 166 Q N 1.140 120.904 119.800 -0.060 0.000 2.096 166 Q HA -0.113 4.227 4.340 -0.000 0.000 0.204 166 Q C 2.097 178.060 176.000 -0.061 0.000 0.982 166 Q CA 1.343 57.117 55.803 -0.048 0.000 0.850 166 Q CB -0.633 28.081 28.738 -0.041 0.000 0.901 166 Q HN 0.546 nan 8.270 nan 0.000 0.422 167 D N -0.307 120.038 120.400 -0.092 0.000 2.144 167 D HA -0.125 4.515 4.640 -0.000 0.000 0.199 167 D C 1.988 178.193 176.300 -0.159 0.000 0.984 167 D CA 0.866 54.798 54.000 -0.113 0.000 0.834 167 D CB -0.582 40.134 40.800 -0.140 0.000 0.955 167 D HN 0.265 nan 8.370 nan 0.000 0.465 168 c N 0.683 119.149 118.600 -0.222 0.000 2.429 168 c HA -0.027 4.543 4.570 -0.000 0.000 0.277 168 c C 1.200 175.244 174.090 -0.076 0.000 1.262 168 c CA -0.139 56.008 56.329 -0.304 0.000 1.733 168 c CB -1.079 41.258 42.510 -0.289 0.000 2.010 168 c HN 0.135 nan 8.230 nan 0.000 0.483 169 L N 2.427 123.632 121.223 -0.031 0.000 2.456 169 L HA 0.272 4.612 4.340 -0.000 0.000 0.272 169 L C -1.050 175.837 176.870 0.029 0.000 1.189 169 L CA -1.200 53.655 54.840 0.026 0.000 0.846 169 L CB -0.541 41.532 42.059 0.023 0.000 1.111 169 L HN 0.330 nan 8.230 nan 0.000 0.475 176 I N 1.526 122.231 120.570 0.225 0.000 2.291 176 I HA 0.194 4.364 4.170 -0.000 0.000 0.292 176 I C 1.263 177.459 176.117 0.131 0.000 1.064 176 I CA -0.287 61.156 61.300 0.237 0.000 1.269 176 I CB 0.431 38.531 38.000 0.166 0.000 1.418 176 I HN 0.546 nan 8.210 nan 0.000 0.485 177 T N 1.278 115.912 114.554 0.133 0.000 2.849 177 T HA 0.197 4.547 4.350 -0.000 0.000 0.276 177 T C 1.118 175.813 174.700 -0.008 0.000 0.971 177 T CA -0.674 61.469 62.100 0.072 0.000 0.949 177 T CB 1.133 70.075 68.868 0.124 0.000 1.093 177 T HN 0.717 nan 8.240 nan 0.000 0.545 178 E N -0.457 119.652 120.200 -0.152 0.000 2.472 178 E HA -0.138 4.212 4.350 -0.000 0.000 0.200 178 E C 0.347 176.685 176.600 -0.437 0.000 1.046 178 E CA 0.869 57.073 56.400 -0.326 0.000 0.871 178 E CB -0.486 28.929 29.700 -0.474 0.000 0.806 178 E HN 0.782 nan 8.360 nan 0.000 0.533 179 Y N 0.674 120.964 120.300 -0.017 0.000 2.493 179 Y HA 0.375 4.925 4.550 -0.000 0.000 0.275 179 Y C 0.611 176.559 175.900 0.081 0.000 1.183 179 Y CA 0.037 58.134 58.100 -0.005 0.000 1.258 179 Y CB 0.200 38.556 38.460 -0.174 0.000 1.108 179 Y HN -0.017 nan 8.280 nan 0.000 0.521 180 M N -0.417 119.271 119.600 0.147 0.000 2.631 180 M HA 0.529 5.009 4.480 -0.000 0.000 0.288 180 M C -1.399 174.975 176.300 0.124 0.000 1.260 180 M CA -1.011 54.346 55.300 0.095 0.000 0.842 180 M CB 3.089 35.754 32.600 0.108 0.000 1.743 180 M HN -0.022 nan 8.290 nan 0.000 0.461 181 F N -1.463 118.474 119.950 -0.022 0.000 2.668 181 F HA 0.813 5.340 4.527 -0.000 0.000 0.309 181 F C -1.625 174.133 175.800 -0.069 0.000 1.117 181 F CA -1.356 56.598 58.000 -0.076 0.000 0.951 181 F CB 0.715 39.645 39.000 -0.117 0.000 1.323 181 F HN 0.529 nan 8.300 nan 0.000 0.451 182 c N 2.159 120.826 118.600 0.112 0.000 2.370 182 c HA 0.930 5.500 4.570 -0.000 0.000 0.354 182 c C 0.118 174.302 174.090 0.156 0.000 1.218 182 c CA -0.051 56.289 56.329 0.018 0.000 2.154 182 c CB 0.395 42.802 42.510 -0.172 0.000 2.391 182 c HN 1.066 nan 8.230 nan 0.000 0.540 183 A N 2.429 125.379 122.820 0.217 0.000 2.547 183 A HA 0.636 4.956 4.320 -0.000 0.000 0.279 183 A C -1.467 176.303 177.584 0.310 0.000 1.088 183 A CA -0.366 51.778 52.037 0.178 0.000 0.796 183 A CB 0.265 19.341 19.000 0.127 0.000 1.308 183 A HN 0.775 nan 8.150 nan 0.000 0.415 184 Y N 1.388 121.765 120.300 0.130 0.000 2.342 184 Y HA 0.387 4.937 4.550 0.001 0.000 0.334 184 Y C 1.609 177.196 175.900 -0.522 0.000 1.067 184 Y CA 0.272 58.325 58.100 -0.079 0.000 1.128 184 Y CB 2.084 40.553 38.460 0.014 0.000 1.200 184 Y HN 0.740 nan 8.280 nan 0.000 0.464 185 S N -1.145 114.226 115.700 -0.550 0.000 2.593 185 S HA -0.093 4.376 4.470 -0.000 0.000 0.217 185 S C 0.808 175.282 174.600 -0.209 0.000 0.966 185 S CA 0.441 58.276 58.200 -0.608 0.000 0.914 185 S CB -0.241 62.612 63.200 -0.579 0.000 0.776 185 S HN 0.792 nan 8.310 nan 0.000 0.523 186 D N 1.353 121.712 120.400 -0.068 0.000 2.340 186 D HA 0.198 4.838 4.640 -0.000 0.000 0.220 186 D C 1.096 177.380 176.300 -0.026 0.000 1.039 186 D CA 0.417 54.402 54.000 -0.026 0.000 0.866 186 D CB -0.833 39.974 40.800 0.012 0.000 0.913 186 D HN 0.537 nan 8.370 nan 0.000 0.523 187 G N 1.266 110.049 108.800 -0.029 0.000 2.473 187 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.289 187 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.289 187 G C -0.297 174.597 174.900 -0.011 0.000 1.084 187 G CA -0.244 44.849 45.100 -0.012 0.000 1.215 187 G HN 0.391 nan 8.290 nan 0.000 0.527 188 K N 0.713 121.105 120.400 -0.013 0.000 2.530 188 K HA 0.274 4.594 4.320 -0.000 0.000 0.280 188 K C 0.202 176.915 176.600 0.189 0.000 1.004 188 K CA 0.884 57.203 56.287 0.052 0.000 1.071 188 K CB 0.428 32.900 32.500 -0.047 0.000 0.876 188 K HN 0.491 nan 8.250 nan 0.000 0.487 189 D N 0.064 120.561 120.400 0.161 0.000 2.710 189 D HA 0.119 4.759 4.640 -0.000 0.000 0.276 189 D C -1.151 175.241 176.300 0.154 0.000 1.267 189 D CA -0.420 53.688 54.000 0.179 0.000 0.772 189 D CB 1.256 42.126 40.800 0.116 0.000 1.299 189 D HN 0.391 nan 8.370 nan 0.000 0.421 190 S N -0.467 115.335 115.700 0.171 0.000 2.693 190 S HA 0.830 5.300 4.470 -0.000 0.000 0.276 190 S C 0.047 174.685 174.600 0.063 0.000 1.192 190 S CA -0.427 57.850 58.200 0.129 0.000 0.994 190 S CB 1.150 64.459 63.200 0.181 0.000 1.012 190 S HN 0.598 nan 8.310 nan 0.000 0.550 191 c N 0.553 119.186 118.600 0.055 0.000 3.161 191 c HA 0.578 5.148 4.570 -0.000 0.000 0.330 191 c C 1.920 176.038 174.090 0.047 0.000 1.396 191 c CA -0.760 55.592 56.329 0.039 0.000 1.536 191 c CB 1.665 44.200 42.510 0.041 0.000 1.978 191 c HN 1.158 nan 8.230 nan 0.000 0.454 192 K N 0.872 121.299 120.400 0.046 0.000 2.113 192 K HA -0.112 4.207 4.320 -0.000 0.000 0.208 192 K C 1.524 178.172 176.600 0.081 0.000 1.047 192 K CA 2.339 58.666 56.287 0.067 0.000 0.928 192 K CB -0.662 31.869 32.500 0.051 0.000 0.716 192 K HN 0.840 nan 8.250 nan 0.000 0.446 193 G N 1.220 110.061 108.800 0.069 0.000 2.598 193 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.215 193 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.215 193 G C 0.736 175.697 174.900 0.103 0.000 1.131 193 G CA 0.543 45.689 45.100 0.077 0.000 0.785 193 G HN 0.373 nan 8.290 nan 0.000 0.539 194 D N 0.471 120.930 120.400 0.098 0.000 2.339 194 D HA 0.068 4.708 4.640 -0.000 0.000 0.217 194 D C 0.886 177.249 176.300 0.104 0.000 1.050 194 D CA 0.083 54.148 54.000 0.109 0.000 0.856 194 D CB 0.292 41.152 40.800 0.100 0.000 0.922 194 D HN 0.060 nan 8.370 nan 0.000 0.518 195 S N -0.149 115.606 115.700 0.091 0.000 2.573 195 S HA 0.248 4.717 4.470 -0.000 0.000 0.297 195 S C 1.600 176.208 174.600 0.013 0.000 1.280 195 S CA 0.856 59.105 58.200 0.081 0.000 1.061 195 S CB 0.857 64.122 63.200 0.109 0.000 0.812 195 S HN 0.511 nan 8.310 nan 0.000 0.500 196 G N 2.316 111.131 108.800 0.026 0.000 2.241 196 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.244 196 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.244 196 G C 0.445 175.421 174.900 0.127 0.000 0.998 196 G CA -0.032 45.094 45.100 0.043 0.000 0.621 196 G HN 1.136 nan 8.290 nan 0.000 0.519 197 G N 0.907 109.797 108.800 0.150 0.000 2.634 197 G HA2 0.575 4.534 3.960 -0.000 0.000 0.255 197 G HA3 0.575 4.534 3.960 -0.000 0.000 0.255 197 G C -1.848 173.187 174.900 0.225 0.000 1.205 197 G CA -0.234 44.977 45.100 0.186 0.000 0.884 197 G HN 0.336 nan 8.290 nan 0.000 0.549 198 P HA 0.088 nan 4.420 nan 0.000 0.275 198 P C -0.850 176.623 177.300 0.290 0.000 1.227 198 P CA -0.024 63.228 63.100 0.254 0.000 0.781 198 P CB 0.984 32.834 31.700 0.250 0.000 0.906 199 H N 2.426 121.612 119.070 0.192 0.000 2.595 199 H HA 0.565 5.121 4.556 -0.000 0.000 0.313 199 H C -1.423 174.011 175.328 0.177 0.000 1.023 199 H CA -0.624 55.508 56.048 0.141 0.000 1.218 199 H CB 0.799 30.593 29.762 0.053 0.000 1.403 199 H HN 0.431 nan 8.280 nan 0.000 0.477 200 A N 4.433 127.278 122.820 0.043 0.000 2.331 200 A HA 0.535 4.854 4.320 -0.000 0.000 0.320 200 A C -0.472 177.325 177.584 0.354 0.000 1.138 200 A CA -0.664 51.492 52.037 0.200 0.000 0.790 200 A CB 1.049 20.153 19.000 0.174 0.000 1.206 200 A HN 0.676 nan 8.150 nan 0.000 0.470 201 T N 2.551 117.329 114.554 0.373 0.000 2.812 201 T HA 0.352 4.702 4.350 -0.000 0.000 0.282 201 T C -0.537 174.230 174.700 0.112 0.000 0.990 201 T CA -0.229 62.009 62.100 0.230 0.000 0.960 201 T CB 0.586 69.520 68.868 0.111 0.000 0.948 201 T HN 0.687 nan 8.240 nan 0.000 0.438 202 H N 2.850 121.650 119.070 -0.451 0.000 2.502 202 H HA 0.390 4.946 4.556 0.000 0.000 0.327 202 H C -1.660 173.551 175.328 -0.194 0.000 1.099 202 H CA -0.279 55.240 56.048 -0.881 0.000 1.323 202 H CB 0.734 29.538 29.762 -1.597 0.000 1.450 202 H HN 0.684 nan 8.280 nan 0.000 0.502 203 Y N 4.827 124.756 120.300 -0.618 0.000 2.362 203 Y HA 0.182 4.732 4.550 -0.000 0.000 0.326 203 Y C -0.018 175.692 175.900 -0.317 0.000 1.083 203 Y CA -0.822 57.106 58.100 -0.286 0.000 1.073 203 Y CB 0.674 39.116 38.460 -0.030 0.000 1.211 203 Y HN 0.885 nan 8.280 nan 0.000 0.433 204 R N 4.341 124.367 120.500 -0.789 0.000 3.301 204 R HA -0.234 4.105 4.340 -0.000 0.000 0.249 204 R C 0.932 177.045 176.300 -0.313 0.000 0.964 204 R CA 1.316 57.107 56.100 -0.515 0.000 0.653 204 R CB -1.702 28.265 30.300 -0.554 0.000 1.043 204 R HN 1.490 nan 8.270 nan 0.000 0.454 205 G N -1.823 106.720 108.800 -0.429 0.000 2.175 205 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.244 205 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.244 205 G C 0.107 174.942 174.900 -0.109 0.000 0.982 205 G CA 0.297 45.352 45.100 -0.074 0.000 0.641 205 G HN 0.421 nan 8.290 nan 0.000 0.527 206 T N -0.468 113.855 114.554 -0.385 0.000 2.909 206 T HA 0.567 4.917 4.350 -0.000 0.000 0.299 206 T C -1.080 173.351 174.700 -0.447 0.000 1.073 206 T CA -0.470 61.483 62.100 -0.245 0.000 0.999 206 T CB 1.653 70.400 68.868 -0.202 0.000 1.098 206 T HN 0.314 nan 8.240 nan 0.000 0.477 207 W N 1.702 122.793 121.300 -0.348 0.000 2.551 207 W HA 0.691 5.351 4.660 -0.000 0.000 0.330 207 W C -0.930 175.192 176.519 -0.663 0.000 1.063 207 W CA -0.510 56.649 57.345 -0.310 0.000 1.222 207 W CB 0.910 30.225 29.460 -0.242 0.000 1.349 207 W HN 0.571 nan 8.180 nan 0.000 0.536 208 Y N 2.042 122.400 120.300 0.098 0.000 2.545 208 Y HA 0.449 4.998 4.550 -0.000 0.000 0.348 208 Y C -0.459 175.462 175.900 0.034 0.000 1.002 208 Y CA -1.485 56.639 58.100 0.040 0.000 1.039 208 Y CB 1.287 39.812 38.460 0.109 0.000 1.271 208 Y HN 0.108 nan 8.280 nan 0.000 0.467 209 L N 2.423 123.754 121.223 0.179 0.000 2.369 209 L HA 0.300 4.640 4.340 -0.000 0.000 0.279 209 L C 0.779 177.788 176.870 0.232 0.000 1.108 209 L CA 0.677 55.619 54.840 0.171 0.000 0.852 209 L CB 0.154 42.295 42.059 0.137 0.000 1.169 209 L HN 0.911 nan 8.230 nan 0.000 0.452 210 T N 0.611 115.340 114.554 0.292 0.000 2.969 210 T HA 0.533 4.883 4.350 -0.000 0.000 0.250 210 T C 0.623 175.564 174.700 0.401 0.000 1.021 210 T CA 0.239 62.510 62.100 0.284 0.000 1.003 210 T CB 0.342 69.346 68.868 0.226 0.000 1.040 210 T HN 0.673 nan 8.240 nan 0.000 0.492 211 G N 0.505 109.576 108.800 0.452 0.000 2.690 211 G HA2 0.681 4.641 3.960 -0.000 0.000 0.291 211 G HA3 0.681 4.641 3.960 -0.000 0.000 0.291 211 G C -1.913 173.177 174.900 0.317 0.000 1.403 211 G CA -1.014 44.300 45.100 0.357 0.000 0.864 211 G HN 0.331 nan 8.290 nan 0.000 0.480 212 I N 0.592 121.311 120.570 0.249 0.000 2.498 212 I HA 0.270 4.440 4.170 -0.000 0.000 0.290 212 I C 0.067 176.318 176.117 0.224 0.000 1.032 212 I CA -1.129 60.309 61.300 0.231 0.000 1.073 212 I CB 2.385 40.467 38.000 0.138 0.000 1.251 212 I HN 0.160 nan 8.210 nan 0.000 0.426 213 V N 5.059 125.115 119.914 0.237 0.000 2.452 213 V HA -0.057 4.063 4.120 -0.000 0.000 0.286 213 V C 0.853 176.940 176.094 -0.012 0.000 0.995 213 V CA 0.819 63.133 62.300 0.022 0.000 1.116 213 V CB 0.434 32.320 31.823 0.105 0.000 0.954 213 V HN 0.984 nan 8.190 nan 0.000 0.473 214 S N 5.227 120.822 115.700 -0.175 0.000 3.142 214 S HA 0.367 4.837 4.470 -0.000 0.000 0.223 214 S C 0.015 174.675 174.600 0.100 0.000 0.939 214 S CA 0.010 58.250 58.200 0.066 0.000 0.826 214 S CB 0.549 63.781 63.200 0.054 0.000 0.823 214 S HN 0.880 nan 8.310 nan 0.000 0.612 215 W N -0.052 121.104 121.300 -0.240 0.000 2.988 215 W HA 0.640 5.300 4.660 -0.000 0.000 0.355 215 W C -0.552 175.851 176.519 -0.194 0.000 1.233 215 W CA -0.525 56.690 57.345 -0.217 0.000 1.176 215 W CB 0.388 29.725 29.460 -0.204 0.000 1.477 215 W HN 0.602 nan 8.180 nan 0.000 0.582 216 G N 0.465 109.393 108.800 0.213 0.000 2.368 216 G HA2 0.362 4.322 3.960 -0.000 0.000 0.293 216 G HA3 0.362 4.322 3.960 -0.000 0.000 0.293 216 G C -2.042 172.937 174.900 0.132 0.000 1.467 216 G CA -0.843 44.278 45.100 0.035 0.000 0.804 216 G HN 0.611 nan 8.290 nan 0.000 0.535 220 c N -0.631 117.969 118.600 -0.000 0.000 3.495 220 c HA 0.828 5.398 4.570 -0.000 0.000 0.201 220 c C -0.331 173.772 174.090 0.022 0.000 1.408 220 c CA -0.397 55.939 56.329 0.012 0.000 1.367 220 c CB -0.801 41.720 42.510 0.019 0.000 1.845 220 c HN 0.978 nan 8.230 nan 0.000 0.500 221 T N 0.768 115.345 114.554 0.038 0.000 3.802 221 T HA 0.201 4.551 4.350 -0.000 0.000 0.397 221 T C -0.421 174.322 174.700 0.073 0.000 1.404 221 T CA -0.485 61.656 62.100 0.068 0.000 1.151 221 T CB 1.136 70.057 68.868 0.088 0.000 1.329 221 T HN 0.483 nan 8.240 nan 0.000 0.474 222 V N 2.662 122.600 119.914 0.039 0.000 2.681 222 V HA 0.319 4.439 4.120 -0.000 0.000 0.306 222 V C 1.670 177.739 176.094 -0.041 0.000 1.077 222 V CA 1.932 64.225 62.300 -0.011 0.000 1.224 222 V CB 0.314 32.132 31.823 -0.007 0.000 0.879 222 V HN 1.485 nan 8.190 nan 0.000 0.494 223 G N 3.324 112.024 108.800 -0.167 0.000 2.143 223 G HA2 -0.194 3.765 3.960 -0.000 0.000 0.249 223 G HA3 -0.194 3.765 3.960 -0.000 0.000 0.249 223 G C 0.026 174.578 174.900 -0.579 0.000 0.981 223 G CA 0.185 45.096 45.100 -0.315 0.000 0.665 223 G HN 0.831 nan 8.290 nan 0.000 0.528 224 H N -1.500 117.456 119.070 -0.189 0.000 2.928 224 H HA 0.685 5.240 4.556 -0.000 0.000 0.371 224 H C -0.769 174.363 175.328 -0.327 0.000 1.186 224 H CA -0.663 55.309 56.048 -0.127 0.000 1.134 224 H CB 1.592 31.339 29.762 -0.025 0.000 1.824 224 H HN 0.066 nan 8.280 nan 0.000 0.554 225 F N -0.575 119.433 119.950 0.096 0.000 2.575 225 F HA 0.457 4.984 4.527 0.000 0.000 0.330 225 F C 1.220 176.984 175.800 -0.059 0.000 1.056 225 F CA -0.759 57.258 58.000 0.028 0.000 0.964 225 F CB 1.350 40.344 39.000 -0.010 0.000 1.258 225 F HN 0.559 nan 8.300 nan 0.000 0.484 226 G N 0.511 109.404 108.800 0.155 0.000 2.483 226 G HA2 0.468 4.428 3.960 -0.000 0.000 0.248 226 G HA3 0.468 4.428 3.960 -0.000 0.000 0.248 226 G C -1.227 173.477 174.900 -0.328 0.000 1.248 226 G CA -0.330 44.702 45.100 -0.113 0.000 0.838 226 G HN 0.440 nan 8.290 nan 0.000 0.566 227 V N 1.813 121.228 119.914 -0.832 0.000 2.495 227 V HA 0.477 4.597 4.120 -0.000 0.000 0.298 227 V C -1.034 174.406 176.094 -1.091 0.000 1.031 227 V CA -0.687 61.021 62.300 -0.988 0.000 0.871 227 V CB 1.180 31.959 31.823 -1.740 0.000 0.988 227 V HN 0.646 nan 8.190 nan 0.000 0.432 228 Y N 0.687 120.531 120.300 -0.761 0.000 2.462 228 Y HA 0.497 5.047 4.550 -0.000 0.000 0.346 228 Y C 0.804 176.342 175.900 -0.602 0.000 0.976 228 Y CA -0.834 56.816 58.100 -0.751 0.000 1.044 228 Y CB 1.945 39.643 38.460 -1.269 0.000 1.230 228 Y HN 0.559 nan 8.280 nan 0.000 0.455 229 T N 2.989 117.470 114.554 -0.122 0.000 2.888 229 T HA 0.109 4.459 4.350 -0.000 0.000 0.301 229 T C 0.248 175.038 174.700 0.149 0.000 1.001 229 T CA -0.391 61.736 62.100 0.044 0.000 1.147 229 T CB 0.132 69.040 68.868 0.066 0.000 0.931 229 T HN 0.420 nan 8.240 nan 0.000 0.541 230 R N 3.598 124.278 120.500 0.300 0.000 2.419 230 R HA 0.235 4.575 4.340 -0.000 0.000 0.305 230 R C 0.923 177.471 176.300 0.413 0.000 1.242 230 R CA -0.261 56.097 56.100 0.430 0.000 1.105 230 R CB -0.228 30.277 30.300 0.341 0.000 1.116 230 R HN 0.528 nan 8.270 nan 0.000 0.523 231 V N 2.407 122.556 119.914 0.393 0.000 2.469 231 V HA -0.289 3.831 4.120 -0.000 0.000 0.251 231 V C 2.257 178.558 176.094 0.344 0.000 1.064 231 V CA 2.206 64.747 62.300 0.402 0.000 1.066 231 V CB -0.384 31.621 31.823 0.303 0.000 0.667 231 V HN 0.870 nan 8.190 nan 0.000 0.461 232 S N -0.146 115.681 115.700 0.212 0.000 2.420 232 S HA -0.303 4.167 4.470 -0.000 0.000 0.237 232 S C 1.797 176.455 174.600 0.097 0.000 1.023 232 S CA 1.343 59.614 58.200 0.118 0.000 0.991 232 S CB -0.465 62.749 63.200 0.023 0.000 0.792 232 S HN 0.640 nan 8.310 nan 0.000 0.488 233 Q N -0.158 119.673 119.800 0.051 0.000 2.364 233 Q HA 0.025 4.365 4.340 -0.000 0.000 0.207 233 Q C 0.604 176.489 176.000 -0.191 0.000 0.970 233 Q CA 1.006 56.741 55.803 -0.113 0.000 0.888 233 Q CB -0.269 28.332 28.738 -0.229 0.000 0.951 233 Q HN 0.868 nan 8.270 nan 0.000 0.469 234 Y N -1.142 119.344 120.300 0.310 0.000 2.481 234 Y HA 0.116 4.666 4.550 -0.000 0.000 0.247 234 Y C 1.752 177.879 175.900 0.377 0.000 1.151 234 Y CA -0.461 57.867 58.100 0.380 0.000 1.238 234 Y CB 0.385 38.992 38.460 0.246 0.000 1.179 234 Y HN -0.038 nan 8.280 nan 0.000 0.524 235 I N 0.455 121.232 120.570 0.344 0.000 2.163 235 I HA -0.253 3.917 4.170 -0.000 0.000 0.243 235 I C 1.761 178.007 176.117 0.216 0.000 1.085 235 I CA 1.621 63.070 61.300 0.249 0.000 1.347 235 I CB -0.955 37.143 38.000 0.164 0.000 1.044 235 I HN 0.241 nan 8.210 nan 0.000 0.408 236 E N -0.423 119.903 120.200 0.210 0.000 2.106 236 E HA -0.243 4.107 4.350 -0.000 0.000 0.192 236 E C 1.948 178.665 176.600 0.195 0.000 0.984 236 E CA 1.148 57.639 56.400 0.152 0.000 0.806 236 E CB -0.454 29.312 29.700 0.110 0.000 0.750 236 E HN 0.548 nan 8.360 nan 0.000 0.458 237 W N 1.065 122.445 121.300 0.134 0.000 2.335 237 W HA -0.181 4.479 4.660 -0.000 0.000 0.311 237 W C 1.514 178.084 176.519 0.086 0.000 1.213 237 W CA 1.553 58.998 57.345 0.167 0.000 1.274 237 W CB -0.243 29.470 29.460 0.422 0.000 1.148 237 W HN 0.015 nan 8.180 nan 0.000 0.498 238 L N 0.133 121.491 121.223 0.225 0.000 2.017 238 L HA -0.262 4.078 4.340 -0.000 0.000 0.208 238 L C 2.676 179.396 176.870 -0.251 0.000 1.073 238 L CA 1.731 56.516 54.840 -0.092 0.000 0.745 238 L CB -1.129 40.990 42.059 0.100 0.000 0.894 238 L HN 0.068 nan 8.230 nan 0.000 0.432 239 Q N -0.123 119.612 119.800 -0.108 0.000 2.084 239 Q HA -0.253 4.087 4.340 -0.000 0.000 0.202 239 Q C 2.241 178.134 176.000 -0.178 0.000 0.978 239 Q CA 1.569 57.292 55.803 -0.134 0.000 0.844 239 Q CB -0.078 28.635 28.738 -0.041 0.000 0.898 239 Q HN 0.348 nan 8.270 nan 0.000 0.426 240 K N 0.879 121.185 120.400 -0.158 0.000 2.057 240 K HA -0.156 4.164 4.320 -0.000 0.000 0.207 240 K C 1.933 178.384 176.600 -0.249 0.000 1.049 240 K CA 1.004 57.193 56.287 -0.165 0.000 0.931 240 K CB -0.053 32.372 32.500 -0.125 0.000 0.714 240 K HN 0.135 nan 8.250 nan 0.000 0.440 241 L N 0.478 121.458 121.223 -0.405 0.000 2.083 241 L HA -0.139 4.201 4.340 -0.000 0.000 0.209 241 L C 2.531 179.108 176.870 -0.489 0.000 1.083 241 L CA 1.099 55.658 54.840 -0.468 0.000 0.752 241 L CB -0.248 41.395 42.059 -0.694 0.000 0.899 241 L HN 0.289 nan 8.230 nan 0.000 0.433 242 M N -0.955 118.243 119.600 -0.670 0.000 2.460 242 M HA -0.145 4.335 4.480 -0.000 0.000 0.263 242 M C 1.897 178.103 176.300 -0.156 0.000 1.071 242 M CA 1.387 56.224 55.300 -0.772 0.000 1.096 242 M CB -0.226 31.804 32.600 -0.950 0.000 1.408 242 M HN 0.167 nan 8.290 nan 0.000 0.463 243 R N 0.025 120.447 120.500 -0.130 0.000 2.310 243 R HA 0.067 4.407 4.340 -0.000 0.000 0.202 243 R C 0.829 177.133 176.300 0.006 0.000 0.933 243 R CA 0.098 56.181 56.100 -0.027 0.000 1.054 243 R CB 0.031 30.304 30.300 -0.045 0.000 0.985 243 R HN 0.296 nan 8.270 nan 0.000 0.489 244 S N 0.596 116.296 115.700 0.000 0.000 2.610 244 S HA 0.190 4.660 4.470 -0.000 0.000 0.273 244 S C 0.097 174.741 174.600 0.073 0.000 1.274 244 S CA -0.931 57.278 58.200 0.015 0.000 1.023 244 S CB 1.736 64.919 63.200 -0.028 0.000 0.962 244 S HN -0.061 nan 8.310 nan 0.000 0.523 245 E N 2.333 122.560 120.200 0.045 0.000 2.373 245 E HA 0.274 4.624 4.350 -0.000 0.000 0.267 245 E C -2.109 174.520 176.600 0.048 0.000 1.032 245 E CA -1.711 54.716 56.400 0.046 0.000 0.889 245 E CB -0.088 29.626 29.700 0.023 0.000 0.984 245 E HN 0.527 nan 8.360 nan 0.000 0.425 246 P HA 0.054 nan 4.420 nan 0.000 0.268 246 P C -0.375 176.928 177.300 0.006 0.000 1.208 246 P CA 0.359 63.473 63.100 0.023 0.000 0.777 246 P CB 0.616 32.312 31.700 -0.007 0.000 0.875 247 R N 2.130 122.627 120.500 -0.004 0.000 2.670 247 R HA 0.496 4.836 4.340 -0.000 0.000 0.289 247 R C -2.392 173.893 176.300 -0.026 0.000 0.965 247 R CA -2.033 54.058 56.100 -0.015 0.000 0.899 247 R CB 0.779 31.067 30.300 -0.020 0.000 1.173 247 R HN 0.327 nan 8.270 nan 0.000 0.456 248 P HA 0.081 nan 4.420 nan 0.000 0.265 248 P C -0.221 177.050 177.300 -0.048 0.000 1.187 248 P CA 0.658 63.741 63.100 -0.029 0.000 0.766 248 P CB 0.577 32.264 31.700 -0.022 0.000 0.820 249 G N 0.561 109.329 108.800 -0.053 0.000 2.712 249 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.686 249 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.686 249 G C 0.429 175.257 174.900 -0.120 0.000 1.181 249 G CA -0.535 44.512 45.100 -0.089 0.000 0.762 249 G HN 0.301 nan 8.290 nan 0.000 0.641 250 V N 1.917 121.734 119.914 -0.162 0.000 2.273 250 V HA 0.107 4.226 4.120 -0.000 0.000 0.242 250 V C 1.831 177.731 176.094 -0.324 0.000 1.035 250 V CA 1.907 64.111 62.300 -0.160 0.000 1.013 250 V CB -0.565 31.256 31.823 -0.002 0.000 0.652 250 V HN 0.998 nan 8.190 nan 0.000 0.452 251 L N 1.389 122.212 121.223 -0.666 0.000 2.410 251 L HA 0.396 4.736 4.340 -0.000 0.000 0.273 251 L C -0.624 176.031 176.870 -0.359 0.000 1.152 251 L CA 0.332 54.732 54.840 -0.732 0.000 0.855 251 L CB 0.779 42.125 42.059 -1.188 0.000 1.129 251 L HN 0.222 nan 8.230 nan 0.000 0.463 252 L N 5.696 126.785 121.223 -0.223 0.000 2.406 252 L HA 0.544 4.884 4.340 -0.000 0.000 0.272 252 L C -0.718 176.133 176.870 -0.032 0.000 0.980 252 L CA -0.322 54.454 54.840 -0.106 0.000 0.831 252 L CB 1.454 43.475 42.059 -0.063 0.000 1.253 252 L HN 0.632 nan 8.230 nan 0.000 0.406 253 R N 3.869 124.369 120.500 0.001 0.000 2.254 253 R HA 0.805 5.145 4.340 -0.000 0.000 0.318 253 R C -0.742 175.627 176.300 0.115 0.000 1.031 253 R CA -0.344 55.804 56.100 0.080 0.000 0.905 253 R CB 1.391 31.731 30.300 0.067 0.000 1.050 253 R HN 0.775 nan 8.270 nan 0.000 0.456 254 A N 5.323 128.280 122.820 0.228 0.000 2.355 254 A HA 0.561 4.880 4.320 -0.000 0.000 0.317 254 A C -2.468 175.351 177.584 0.393 0.000 1.094 254 A CA -2.122 50.067 52.037 0.253 0.000 0.764 254 A CB 1.197 20.305 19.000 0.180 0.000 1.230 254 A HN 0.408 nan 8.150 nan 0.000 0.448 255 P HA 0.186 nan 4.420 nan 0.000 0.264 255 P C -1.026 176.526 177.300 0.421 0.000 1.183 255 P CA 0.653 63.905 63.100 0.252 0.000 0.763 255 P CB 0.074 31.859 31.700 0.142 0.000 0.807 256 F N 5.263 125.264 119.950 0.084 0.000 2.507 256 F HA 0.543 5.070 4.527 -0.000 0.000 0.325 256 F C -2.093 173.666 175.800 -0.067 0.000 1.116 256 F CA -2.563 55.403 58.000 -0.058 0.000 0.930 256 F CB 1.145 39.890 39.000 -0.425 0.000 1.146 256 F HN 0.265 nan 8.300 nan 0.000 0.447 257 P HA 0.000 nan 4.420 nan 0.000 0.216 257 P CA 0.000 62.405 63.100 -1.158 0.000 0.800 257 P CB 0.000 31.209 31.700 -0.818 0.000 0.726