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 1x06_1_A DATA FIRST_RESID 12 DATA SEQUENCE KLPAHGCRHV AIIMDGNGRW AKKQGKIRAF GHKAGAKSVR RAVSFAANNG DATA SEQUENCE IEALTLYAFS SENWNRPAQE VSALMELFVW ALDSEVKSLH RHNVRLRIIG DATA SEQUENCE DTSRFNSRLQ ERIRKSEALT AGNTGLTLNI AANYGGRWDI VQGVRQLAEK DATA SEQUENCE VQQGNLQPDQ IDEEMLNQHV CMHELAPVDL VIRTGGEHRI SNFLLWQIAY DATA SEQUENCE AELYFTDVLW PDFDEQDFEG ALNAFANRE 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 12 K HA 0.000 nan 4.320 nan 0.000 0.191 12 K C 0.000 176.560 176.600 -0.066 0.000 0.988 12 K CA 0.000 56.246 56.287 -0.068 0.000 0.838 12 K CB 0.000 32.450 32.500 -0.083 0.000 1.064 13 L N 4.774 125.961 121.223 -0.060 0.000 2.319 13 L HA 0.360 4.700 4.340 0.000 0.000 0.280 13 L C -1.841 174.996 176.870 -0.055 0.000 1.099 13 L CA -1.911 52.901 54.840 -0.047 0.000 0.828 13 L CB 0.342 42.382 42.059 -0.031 0.000 1.150 13 L HN 0.501 nan 8.230 nan 0.000 0.442 14 P HA -0.208 nan 4.420 nan 0.000 0.259 14 P C -0.344 176.937 177.300 -0.031 0.000 1.120 14 P CA 0.284 63.362 63.100 -0.037 0.000 0.759 14 P CB 0.291 31.988 31.700 -0.005 0.000 0.704 15 A N 4.267 127.053 122.820 -0.058 0.000 2.558 15 A HA -0.087 4.233 4.320 0.000 0.000 0.262 15 A C 0.657 178.316 177.584 0.125 0.000 1.049 15 A CA 0.565 52.582 52.037 -0.033 0.000 0.804 15 A CB -1.248 17.753 19.000 0.002 0.000 0.957 15 A HN 0.838 nan 8.150 nan 0.000 0.520 16 H N 0.535 119.649 119.070 0.074 0.000 2.861 16 H HA -0.191 4.366 4.556 0.001 0.000 0.289 16 H C 1.393 176.844 175.328 0.206 0.000 1.176 16 H CA 1.655 57.786 56.048 0.137 0.000 1.146 16 H CB -1.475 28.398 29.762 0.185 0.000 1.330 16 H HN 2.233 nan 8.280 nan 0.000 0.379 17 G N -0.879 108.032 108.800 0.186 0.000 2.160 17 G HA2 -0.349 3.611 3.960 0.000 0.000 0.251 17 G HA3 -0.349 3.611 3.960 0.000 0.000 0.251 17 G C 0.432 175.472 174.900 0.232 0.000 1.008 17 G CA 0.195 45.413 45.100 0.197 0.000 0.724 17 G HN 0.768 nan 8.290 nan 0.000 0.514 18 C N 0.559 119.909 119.300 0.083 0.000 2.246 18 C HA 0.666 5.127 4.460 0.000 0.000 0.329 18 C C 1.942 176.878 174.990 -0.090 0.000 1.221 18 C CA -0.508 58.376 59.018 -0.223 0.000 1.697 18 C CB -0.079 27.384 27.740 -0.462 0.000 2.312 18 C HN 0.582 nan 8.230 nan 0.000 0.509 19 R N 1.474 121.951 120.500 -0.038 0.000 2.100 19 R HA 0.076 4.417 4.340 0.000 0.000 0.220 19 R C 0.476 176.813 176.300 0.062 0.000 1.091 19 R CA 0.809 56.921 56.100 0.020 0.000 0.986 19 R CB 0.048 30.381 30.300 0.054 0.000 0.888 19 R HN 0.831 nan 8.270 nan 0.000 0.444 20 H N 0.061 119.094 119.070 -0.061 0.000 2.924 20 H HA 0.331 4.888 4.556 0.001 0.000 0.333 20 H C -1.571 173.724 175.328 -0.055 0.000 0.979 20 H CA -0.835 55.191 56.048 -0.038 0.000 1.326 20 H CB 1.297 31.041 29.762 -0.029 0.000 1.600 20 H HN -0.181 nan 8.280 nan 0.000 0.520 21 V N 3.803 123.886 119.914 0.282 0.000 2.483 21 V HA 0.693 4.813 4.120 0.000 0.000 0.295 21 V C -0.064 176.131 176.094 0.168 0.000 1.035 21 V CA -0.455 61.937 62.300 0.154 0.000 0.896 21 V CB 1.312 33.275 31.823 0.233 0.000 0.986 21 V HN 0.863 nan 8.190 nan 0.000 0.447 22 A N 5.741 128.582 122.820 0.036 0.000 2.365 22 A HA 0.938 5.258 4.320 0.000 0.000 0.318 22 A C -0.949 176.681 177.584 0.075 0.000 1.091 22 A CA -0.579 51.509 52.037 0.084 0.000 0.763 22 A CB 1.124 20.101 19.000 -0.039 0.000 1.248 22 A HN 0.734 nan 8.150 nan 0.000 0.442 23 I N 2.096 122.697 120.570 0.052 0.000 2.533 23 I HA 0.350 4.521 4.170 0.000 0.000 0.290 23 I C -0.912 175.000 176.117 -0.342 0.000 1.056 23 I CA -0.346 60.834 61.300 -0.200 0.000 1.057 23 I CB 2.111 39.848 38.000 -0.439 0.000 1.240 23 I HN 0.502 nan 8.210 nan 0.000 0.423 24 I N 6.335 126.704 120.570 -0.336 0.000 2.307 24 I HA 0.261 4.432 4.170 0.000 0.000 0.287 24 I C 0.244 176.110 176.117 -0.418 0.000 1.054 24 I CA -0.235 60.845 61.300 -0.367 0.000 1.218 24 I CB 0.798 38.711 38.000 -0.144 0.000 1.398 24 I HN 0.491 nan 8.210 nan 0.000 0.475 25 M N 4.776 123.985 119.600 -0.652 0.000 3.706 25 M HA 0.122 4.603 4.480 0.000 0.000 0.204 25 M C -0.279 175.791 176.300 -0.384 0.000 1.455 25 M CA 0.097 54.829 55.300 -0.948 0.000 1.659 25 M CB -0.729 30.852 32.600 -1.699 0.000 1.076 25 M HN 0.408 nan 8.290 nan 0.000 0.577 26 D N -0.171 120.149 120.400 -0.132 0.000 2.277 26 D HA 0.590 5.231 4.640 0.000 0.000 0.250 26 D C 0.978 177.347 176.300 0.114 0.000 1.032 26 D CA 0.782 54.776 54.000 -0.011 0.000 0.947 26 D CB 1.369 42.163 40.800 -0.011 0.000 1.159 26 D HN 0.546 nan 8.370 nan 0.000 0.460 27 G N 1.899 110.765 108.800 0.109 0.000 2.192 27 G HA2 -0.237 3.723 3.960 0.000 0.000 0.193 27 G HA3 -0.237 3.723 3.960 0.000 0.000 0.193 27 G C 1.008 176.011 174.900 0.172 0.000 0.999 27 G CA 0.230 45.417 45.100 0.146 0.000 0.659 27 G HN 0.518 nan 8.290 nan 0.000 0.503 28 N N 1.057 119.847 118.700 0.149 0.000 2.188 28 N HA -0.089 4.652 4.740 0.000 0.000 0.184 28 N C 2.322 177.896 175.510 0.107 0.000 1.018 28 N CA 1.663 54.781 53.050 0.112 0.000 0.858 28 N CB -0.417 38.135 38.487 0.108 0.000 0.989 28 N HN 0.528 nan 8.380 nan 0.000 0.426 29 G N 1.419 110.239 108.800 0.033 0.000 2.404 29 G HA2 -0.207 3.753 3.960 0.000 0.000 0.215 29 G HA3 -0.207 3.753 3.960 0.000 0.000 0.215 29 G C 1.780 176.735 174.900 0.092 0.000 1.174 29 G CA 0.288 45.395 45.100 0.012 0.000 0.780 29 G HN 0.248 nan 8.290 nan 0.000 0.537 30 R N -1.143 119.425 120.500 0.114 0.000 2.092 30 R HA -0.079 4.261 4.340 0.000 0.000 0.231 30 R C 2.223 178.628 176.300 0.174 0.000 1.119 30 R CA 1.225 57.393 56.100 0.113 0.000 0.970 30 R CB -0.377 29.986 30.300 0.104 0.000 0.864 30 R HN 0.564 nan 8.270 nan 0.000 0.440 31 W N 0.852 122.170 121.300 0.030 0.000 2.358 31 W HA -0.182 4.477 4.660 -0.001 0.000 0.303 31 W C 2.047 178.604 176.519 0.064 0.000 1.208 31 W CA 1.802 59.174 57.345 0.045 0.000 1.274 31 W CB -0.146 29.343 29.460 0.048 0.000 1.138 31 W HN 0.082 nan 8.180 nan 0.000 0.515 32 A N 0.233 123.285 122.820 0.385 0.000 1.897 32 A HA -0.146 4.174 4.320 0.000 0.000 0.215 32 A C 1.947 179.535 177.584 0.007 0.000 1.181 32 A CA 1.789 53.962 52.037 0.227 0.000 0.620 32 A CB -0.882 18.334 19.000 0.359 0.000 0.821 32 A HN 0.342 nan 8.150 nan 0.000 0.443 33 K N 0.146 120.561 120.400 0.025 0.000 2.097 33 K HA -0.120 4.200 4.320 0.000 0.000 0.206 33 K C 1.924 178.485 176.600 -0.065 0.000 1.049 33 K CA 1.610 57.885 56.287 -0.021 0.000 0.933 33 K CB -0.163 32.338 32.500 0.002 0.000 0.717 33 K HN 0.349 nan 8.250 nan 0.000 0.442 34 K N 0.158 120.511 120.400 -0.077 0.000 2.281 34 K HA -0.169 4.151 4.320 0.000 0.000 0.203 34 K C 1.388 177.891 176.600 -0.161 0.000 1.046 34 K CA 1.503 57.726 56.287 -0.108 0.000 0.938 34 K CB 0.085 32.514 32.500 -0.119 0.000 0.737 34 K HN 0.389 nan 8.250 nan 0.000 0.458 35 Q N -1.171 118.499 119.800 -0.217 0.000 2.219 35 Q HA 0.126 4.466 4.340 0.000 0.000 0.209 35 Q C 0.486 176.363 176.000 -0.205 0.000 0.854 35 Q CA 0.256 55.911 55.803 -0.247 0.000 0.960 35 Q CB 1.306 29.820 28.738 -0.372 0.000 1.116 35 Q HN 0.400 nan 8.270 nan 0.000 0.500 36 G N 1.623 110.331 108.800 -0.153 0.000 2.143 36 G HA2 -0.233 3.727 3.960 0.000 0.000 0.248 36 G HA3 -0.233 3.727 3.960 0.000 0.000 0.248 36 G C -0.108 174.702 174.900 -0.151 0.000 0.991 36 G CA 0.076 45.097 45.100 -0.132 0.000 0.689 36 G HN 0.106 nan 8.290 nan 0.000 0.522 37 K N 0.048 120.353 120.400 -0.159 0.000 2.238 37 K HA 0.705 5.025 4.320 0.000 0.000 0.239 37 K C 0.973 177.553 176.600 -0.033 0.000 0.987 37 K CA -0.908 55.281 56.287 -0.163 0.000 0.857 37 K CB 1.990 34.284 32.500 -0.344 0.000 1.154 37 K HN 0.542 nan 8.250 nan 0.000 0.439 38 I N -1.620 118.952 120.570 0.003 0.000 2.823 38 I HA 0.187 4.357 4.170 0.000 0.000 0.290 38 I C 1.210 177.369 176.117 0.071 0.000 1.091 38 I CA -0.536 60.783 61.300 0.032 0.000 1.365 38 I CB 0.691 38.706 38.000 0.024 0.000 1.427 38 I HN 0.468 nan 8.210 nan 0.000 0.583 39 R N 3.369 123.870 120.500 0.001 0.000 2.133 39 R HA -0.209 4.132 4.340 0.000 0.000 0.247 39 R C 2.149 178.326 176.300 -0.206 0.000 1.151 39 R CA 1.787 57.817 56.100 -0.118 0.000 0.971 39 R CB -0.765 29.441 30.300 -0.157 0.000 0.866 39 R HN 0.911 nan 8.270 nan 0.000 0.447 40 A N 0.716 123.515 122.820 -0.035 0.000 1.972 40 A HA -0.184 4.136 4.320 0.000 0.000 0.219 40 A C 1.931 179.548 177.584 0.055 0.000 1.169 40 A CA 1.027 53.085 52.037 0.035 0.000 0.635 40 A CB -0.568 18.466 19.000 0.057 0.000 0.810 40 A HN 0.380 nan 8.150 nan 0.000 0.446 41 F N 1.105 121.054 119.950 -0.002 0.000 2.171 41 F HA -0.001 4.526 4.527 -0.000 0.000 0.300 41 F C 2.235 178.125 175.800 0.150 0.000 1.090 41 F CA 1.391 59.431 58.000 0.066 0.000 1.293 41 F CB -0.578 38.469 39.000 0.077 0.000 1.013 41 F HN 0.196 nan 8.300 nan 0.000 0.486 42 G N -1.439 107.449 108.800 0.146 0.000 2.403 42 G HA2 -0.222 3.738 3.960 0.000 0.000 0.216 42 G HA3 -0.222 3.738 3.960 0.000 0.000 0.216 42 G C 1.343 176.181 174.900 -0.103 0.000 1.154 42 G CA 0.932 46.092 45.100 0.099 0.000 0.784 42 G HN 0.530 nan 8.290 nan 0.000 0.538 43 H N -0.182 118.867 119.070 -0.035 0.000 2.389 43 H HA 0.025 4.581 4.556 0.000 0.000 0.299 43 H C 2.499 177.765 175.328 -0.104 0.000 1.081 43 H CA 1.296 57.308 56.048 -0.060 0.000 1.345 43 H CB 0.199 29.915 29.762 -0.076 0.000 1.393 43 H HN 0.302 nan 8.280 nan 0.000 0.520 44 K N 0.877 121.242 120.400 -0.058 0.000 2.057 44 K HA -0.101 4.219 4.320 0.000 0.000 0.207 44 K C 2.340 178.839 176.600 -0.169 0.000 1.049 44 K CA 1.022 57.229 56.287 -0.134 0.000 0.931 44 K CB -0.080 32.279 32.500 -0.234 0.000 0.714 44 K HN 0.240 nan 8.250 nan 0.000 0.440 45 A N 0.549 123.164 122.820 -0.342 0.000 2.015 45 A HA -0.025 4.295 4.320 0.000 0.000 0.219 45 A C 2.237 179.606 177.584 -0.358 0.000 1.163 45 A CA 1.572 53.350 52.037 -0.432 0.000 0.646 45 A CB -0.869 17.625 19.000 -0.842 0.000 0.806 45 A HN 0.552 nan 8.150 nan 0.000 0.448 46 G N -0.465 108.211 108.800 -0.207 0.000 2.422 46 G HA2 0.039 3.999 3.960 0.000 0.000 0.218 46 G HA3 0.039 3.999 3.960 0.000 0.000 0.218 46 G C 1.637 176.654 174.900 0.196 0.000 1.140 46 G CA 1.159 46.288 45.100 0.048 0.000 0.775 46 G HN 0.733 nan 8.290 nan 0.000 0.545 47 A N 0.943 123.842 122.820 0.132 0.000 1.972 47 A HA 0.012 4.332 4.320 0.000 0.000 0.219 47 A C 2.291 179.950 177.584 0.125 0.000 1.169 47 A CA 1.861 54.009 52.037 0.185 0.000 0.635 47 A CB -0.279 18.870 19.000 0.247 0.000 0.810 47 A HN 0.404 nan 8.150 nan 0.000 0.446 48 K N -0.187 120.231 120.400 0.030 0.000 2.097 48 K HA -0.037 4.284 4.320 0.000 0.000 0.205 48 K C 2.230 178.803 176.600 -0.046 0.000 1.050 48 K CA 1.403 57.685 56.287 -0.008 0.000 0.938 48 K CB -0.177 32.289 32.500 -0.055 0.000 0.718 48 K HN 0.364 nan 8.250 nan 0.000 0.442 49 S N 0.689 116.295 115.700 -0.156 0.000 2.402 49 S HA -0.084 4.386 4.470 0.000 0.000 0.229 49 S C 2.068 176.697 174.600 0.048 0.000 1.021 49 S CA 0.819 58.830 58.200 -0.315 0.000 0.974 49 S CB -0.117 62.406 63.200 -1.127 0.000 0.800 49 S HN 0.039 nan 8.310 nan 0.000 0.484 50 V N 1.953 122.059 119.914 0.320 0.000 2.295 50 V HA -0.211 3.909 4.120 0.000 0.000 0.246 50 V C 2.502 178.730 176.094 0.225 0.000 1.049 50 V CA 2.032 64.573 62.300 0.402 0.000 1.024 50 V CB -0.605 31.400 31.823 0.305 0.000 0.648 50 V HN 0.411 nan 8.190 nan 0.000 0.447 51 R N 0.170 120.750 120.500 0.133 0.000 2.096 51 R HA -0.256 4.084 4.340 0.000 0.000 0.240 51 R C 2.511 178.863 176.300 0.087 0.000 1.139 51 R CA 2.367 58.512 56.100 0.076 0.000 0.952 51 R CB -0.376 29.945 30.300 0.036 0.000 0.854 51 R HN 0.461 nan 8.270 nan 0.000 0.436 52 R N -0.207 120.347 120.500 0.089 0.000 2.096 52 R HA -0.104 4.236 4.340 0.000 0.000 0.235 52 R C 2.056 178.492 176.300 0.227 0.000 1.127 52 R CA 1.575 57.738 56.100 0.104 0.000 0.968 52 R CB -0.280 30.038 30.300 0.029 0.000 0.861 52 R HN 0.350 nan 8.270 nan 0.000 0.440 53 A N 0.134 123.142 122.820 0.315 0.000 1.929 53 A HA -0.033 4.287 4.320 0.000 0.000 0.216 53 A C 2.225 180.096 177.584 0.478 0.000 1.176 53 A CA 1.204 53.570 52.037 0.549 0.000 0.628 53 A CB -0.359 19.003 19.000 0.603 0.000 0.816 53 A HN 0.214 nan 8.150 nan 0.000 0.444 54 V N -0.332 119.757 119.914 0.292 0.000 2.295 54 V HA -0.222 3.898 4.120 0.000 0.000 0.246 54 V C 2.849 179.009 176.094 0.110 0.000 1.049 54 V CA 2.354 64.764 62.300 0.183 0.000 1.024 54 V CB -0.752 31.129 31.823 0.097 0.000 0.648 54 V HN 0.673 nan 8.190 nan 0.000 0.447 55 S N -0.616 115.128 115.700 0.072 0.000 2.370 55 S HA -0.253 4.217 4.470 0.000 0.000 0.226 55 S C 1.952 176.567 174.600 0.024 0.000 1.033 55 S CA 2.097 60.291 58.200 -0.010 0.000 1.011 55 S CB -0.505 62.687 63.200 -0.013 0.000 0.852 55 S HN 0.559 nan 8.310 nan 0.000 0.457 56 F N 2.142 122.077 119.950 -0.025 0.000 2.134 56 F HA -0.009 4.518 4.527 0.001 0.000 0.299 56 F C 2.322 177.999 175.800 -0.206 0.000 1.097 56 F CA 1.394 59.321 58.000 -0.121 0.000 1.264 56 F CB -0.810 38.105 39.000 -0.142 0.000 1.001 56 F HN 0.293 nan 8.300 nan 0.000 0.479 57 A N 0.343 123.191 122.820 0.047 0.000 1.877 57 A HA -0.066 4.254 4.320 0.000 0.000 0.216 57 A C 2.353 179.871 177.584 -0.110 0.000 1.186 57 A CA 1.714 53.733 52.037 -0.030 0.000 0.620 57 A CB -1.579 17.537 19.000 0.192 0.000 0.822 57 A HN 0.487 nan 8.150 nan 0.000 0.443 58 A N -0.140 122.641 122.820 -0.066 0.000 2.015 58 A HA -0.144 4.176 4.320 0.000 0.000 0.219 58 A C 1.722 179.237 177.584 -0.115 0.000 1.163 58 A CA 1.501 53.496 52.037 -0.070 0.000 0.646 58 A CB -0.715 18.261 19.000 -0.041 0.000 0.806 58 A HN 0.731 nan 8.150 nan 0.000 0.448 59 N N -0.445 118.141 118.700 -0.189 0.000 2.353 59 N HA 0.028 4.768 4.740 0.000 0.000 0.185 59 N C 0.277 175.602 175.510 -0.308 0.000 1.098 59 N CA 0.094 53.013 53.050 -0.217 0.000 0.872 59 N CB 0.133 38.488 38.487 -0.220 0.000 0.970 59 N HN 0.398 nan 8.380 nan 0.000 0.467 60 N N 0.066 118.529 118.700 -0.394 0.000 2.282 60 N HA 0.089 4.829 4.740 0.000 0.000 0.240 60 N C 0.523 175.890 175.510 -0.239 0.000 1.182 60 N CA 0.166 52.972 53.050 -0.406 0.000 0.874 60 N CB 1.371 39.433 38.487 -0.708 0.000 1.126 60 N HN 0.182 nan 8.380 nan 0.000 0.516 61 G N 1.496 110.193 108.800 -0.171 0.000 2.168 61 G HA2 -0.289 3.672 3.960 0.000 0.000 0.263 61 G HA3 -0.289 3.672 3.960 0.000 0.000 0.263 61 G C 0.243 175.095 174.900 -0.081 0.000 0.977 61 G CA -0.093 44.943 45.100 -0.108 0.000 0.659 61 G HN 0.368 nan 8.290 nan 0.000 0.533 62 I N 0.644 121.163 120.570 -0.086 0.000 2.648 62 I HA 0.092 4.262 4.170 0.000 0.000 0.284 62 I C 1.610 177.703 176.117 -0.040 0.000 1.153 62 I CA 0.214 61.490 61.300 -0.040 0.000 1.426 62 I CB 0.729 38.730 38.000 0.001 0.000 1.381 62 I HN 0.227 nan 8.210 nan 0.000 0.571 63 E N 4.318 124.492 120.200 -0.043 0.000 2.170 63 E HA 0.130 4.480 4.350 0.000 0.000 0.191 63 E C 0.179 176.705 176.600 -0.122 0.000 0.981 63 E CA 0.361 56.721 56.400 -0.068 0.000 0.830 63 E CB 0.335 30.000 29.700 -0.058 0.000 0.775 63 E HN 0.729 nan 8.360 nan 0.000 0.470 64 A N 0.935 123.649 122.820 -0.177 0.000 2.488 64 A HA 0.554 4.874 4.320 0.000 0.000 0.298 64 A C -1.810 175.670 177.584 -0.175 0.000 1.044 64 A CA -0.652 51.188 52.037 -0.328 0.000 0.693 64 A CB 1.417 19.904 19.000 -0.854 0.000 1.272 64 A HN 0.074 nan 8.150 nan 0.000 0.402 65 L N 1.583 122.770 121.223 -0.060 0.000 2.376 65 L HA 0.800 5.140 4.340 0.000 0.000 0.275 65 L C -0.723 176.196 176.870 0.082 0.000 0.987 65 L CA 0.295 55.193 54.840 0.096 0.000 0.828 65 L CB 2.168 44.316 42.059 0.148 0.000 1.249 65 L HN 0.610 nan 8.230 nan 0.000 0.409 66 T N 6.458 121.106 114.554 0.157 0.000 2.809 66 T HA 0.618 4.969 4.350 0.000 0.000 0.284 66 T C -0.557 174.241 174.700 0.162 0.000 0.992 66 T CA -0.279 61.911 62.100 0.149 0.000 0.957 66 T CB 0.800 69.785 68.868 0.194 0.000 0.942 66 T HN 0.434 nan 8.240 nan 0.000 0.439 67 L N 3.178 124.454 121.223 0.088 0.000 2.333 67 L HA 0.449 4.789 4.340 0.000 0.000 0.280 67 L C -0.496 176.353 176.870 -0.035 0.000 1.004 67 L CA -1.114 53.706 54.840 -0.033 0.000 0.820 67 L CB 1.787 43.789 42.059 -0.094 0.000 1.247 67 L HN 0.701 nan 8.230 nan 0.000 0.416 68 Y N 2.637 122.650 120.300 -0.479 0.000 2.616 68 Y HA 0.201 4.751 4.550 -0.000 0.000 0.350 68 Y C 0.966 176.644 175.900 -0.370 0.000 1.119 68 Y CA -0.649 57.088 58.100 -0.605 0.000 1.467 68 Y CB 1.102 38.789 38.460 -1.288 0.000 1.287 68 Y HN 0.840 nan 8.280 nan 0.000 0.504 69 A N 5.492 128.283 122.820 -0.048 0.000 2.044 69 A HA 0.065 4.385 4.320 0.000 0.000 0.213 69 A C -0.465 177.174 177.584 0.091 0.000 1.169 69 A CA 0.332 52.346 52.037 -0.039 0.000 0.724 69 A CB 0.327 19.289 19.000 -0.062 0.000 0.840 69 A HN 0.665 nan 8.150 nan 0.000 0.463 70 F N 0.026 119.880 119.950 -0.160 0.000 2.991 70 F HA 0.431 4.958 4.527 0.001 0.000 0.355 70 F C -0.049 175.630 175.800 -0.203 0.000 1.262 70 F CA -0.638 57.261 58.000 -0.168 0.000 1.127 70 F CB 1.133 40.130 39.000 -0.005 0.000 1.447 70 F HN -0.016 nan 8.300 nan 0.000 0.584 71 S N 2.459 117.698 115.700 -0.769 0.000 2.585 71 S HA 0.188 4.658 4.470 0.000 0.000 0.273 71 S C 1.239 175.572 174.600 -0.446 0.000 1.339 71 S CA 0.185 58.086 58.200 -0.499 0.000 1.028 71 S CB 1.112 63.964 63.200 -0.580 0.000 0.906 71 S HN 0.825 nan 8.310 nan 0.000 0.528 72 S N 1.716 117.374 115.700 -0.071 0.000 2.515 72 S HA -0.070 4.400 4.470 0.000 0.000 0.231 72 S C 1.259 175.915 174.600 0.094 0.000 0.987 72 S CA 0.809 59.051 58.200 0.070 0.000 0.936 72 S CB -0.528 62.723 63.200 0.085 0.000 0.766 72 S HN 0.915 nan 8.310 nan 0.000 0.528 73 E N 1.290 121.449 120.200 -0.070 0.000 2.474 73 E HA 0.095 4.445 4.350 0.000 0.000 0.194 73 E C 0.991 177.511 176.600 -0.134 0.000 1.041 73 E CA 0.121 56.505 56.400 -0.026 0.000 0.874 73 E CB -0.610 29.080 29.700 -0.017 0.000 0.914 73 E HN 0.646 nan 8.360 nan 0.000 0.498 74 N N 0.078 118.504 118.700 -0.455 0.000 2.521 74 N HA -0.009 4.731 4.740 0.000 0.000 0.188 74 N C 0.289 175.632 175.510 -0.278 0.000 1.146 74 N CA 0.243 52.961 53.050 -0.553 0.000 0.893 74 N CB -0.040 37.781 38.487 -1.109 0.000 0.975 74 N HN 0.318 nan 8.380 nan 0.000 0.451 75 W N 1.545 122.812 121.300 -0.055 0.000 2.595 75 W HA -0.040 4.620 4.660 0.000 0.000 0.257 75 W C 1.616 178.182 176.519 0.077 0.000 1.267 75 W CA 0.205 57.637 57.345 0.145 0.000 1.300 75 W CB -0.149 29.395 29.460 0.140 0.000 1.120 75 W HN 0.244 nan 8.180 nan 0.000 0.618 76 N N 0.229 119.063 118.700 0.224 0.000 2.398 76 N HA 0.001 4.741 4.740 0.000 0.000 0.188 76 N C 0.409 175.975 175.510 0.094 0.000 1.122 76 N CA 0.109 53.243 53.050 0.140 0.000 0.866 76 N CB -0.340 38.202 38.487 0.091 0.000 0.970 76 N HN -0.012 nan 8.380 nan 0.000 0.462 77 R N 0.345 120.895 120.500 0.082 0.000 2.652 77 R HA 0.269 4.609 4.340 0.000 0.000 0.271 77 R C -2.165 174.184 176.300 0.082 0.000 1.129 77 R CA -1.567 54.569 56.100 0.059 0.000 1.200 77 R CB -0.427 29.896 30.300 0.038 0.000 1.146 77 R HN 0.097 nan 8.270 nan 0.000 0.581 78 P HA -0.101 nan 4.420 nan 0.000 0.260 78 P C 0.020 177.365 177.300 0.075 0.000 1.185 78 P CA 0.545 63.682 63.100 0.062 0.000 0.763 78 P CB 0.569 32.298 31.700 0.048 0.000 0.776 79 A N 4.153 127.021 122.820 0.080 0.000 1.944 79 A HA -0.346 3.974 4.320 0.000 0.000 0.222 79 A C 2.173 179.798 177.584 0.068 0.000 1.237 79 A CA 2.445 54.535 52.037 0.088 0.000 0.668 79 A CB -1.341 17.703 19.000 0.073 0.000 0.830 79 A HN 0.547 nan 8.150 nan 0.000 0.471 80 Q N -0.416 119.412 119.800 0.047 0.000 2.119 80 Q HA -0.160 4.180 4.340 0.000 0.000 0.201 80 Q C 1.957 177.972 176.000 0.026 0.000 0.972 80 Q CA 2.209 58.030 55.803 0.030 0.000 0.847 80 Q CB -0.344 28.407 28.738 0.023 0.000 0.903 80 Q HN 0.798 nan 8.270 nan 0.000 0.433 81 E N -1.124 119.102 120.200 0.044 0.000 2.106 81 E HA -0.122 4.229 4.350 0.000 0.000 0.192 81 E C 1.705 178.321 176.600 0.027 0.000 0.984 81 E CA 1.140 57.575 56.400 0.057 0.000 0.806 81 E CB 0.163 29.918 29.700 0.092 0.000 0.750 81 E HN 0.297 nan 8.360 nan 0.000 0.458 82 V N 0.672 120.611 119.914 0.043 0.000 2.307 82 V HA -0.229 3.891 4.120 0.000 0.000 0.245 82 V C 2.363 178.413 176.094 -0.073 0.000 1.045 82 V CA 1.891 64.207 62.300 0.027 0.000 1.024 82 V CB -0.448 31.453 31.823 0.130 0.000 0.651 82 V HN 0.244 nan 8.190 nan 0.000 0.449 83 S N 0.603 116.287 115.700 -0.027 0.000 2.368 83 S HA -0.182 4.288 4.470 0.000 0.000 0.225 83 S C 2.222 176.754 174.600 -0.113 0.000 1.030 83 S CA 1.437 59.606 58.200 -0.052 0.000 0.999 83 S CB -0.560 62.634 63.200 -0.011 0.000 0.844 83 S HN 0.647 nan 8.310 nan 0.000 0.459 84 A N 1.355 124.114 122.820 -0.102 0.000 1.933 84 A HA 0.011 4.331 4.320 0.000 0.000 0.218 84 A C 2.131 179.562 177.584 -0.254 0.000 1.175 84 A CA 1.053 53.011 52.037 -0.132 0.000 0.628 84 A CB -0.681 18.277 19.000 -0.069 0.000 0.814 84 A HN 0.439 nan 8.150 nan 0.000 0.444 85 L N -1.090 119.929 121.223 -0.340 0.000 2.017 85 L HA -0.208 4.132 4.340 0.000 0.000 0.208 85 L C 2.819 179.119 176.870 -0.950 0.000 1.073 85 L CA 1.215 55.629 54.840 -0.710 0.000 0.745 85 L CB -0.436 41.238 42.059 -0.642 0.000 0.894 85 L HN 0.332 nan 8.230 nan 0.000 0.432 86 M N -0.837 118.418 119.600 -0.576 0.000 2.149 86 M HA -0.185 4.295 4.480 0.000 0.000 0.261 86 M C 2.194 178.359 176.300 -0.227 0.000 1.064 86 M CA 1.546 56.623 55.300 -0.370 0.000 1.102 86 M CB -1.081 31.383 32.600 -0.226 0.000 1.369 86 M HN 0.189 nan 8.290 nan 0.000 0.408 87 E N 0.177 120.259 120.200 -0.196 0.000 2.106 87 E HA -0.117 4.234 4.350 0.000 0.000 0.192 87 E C 2.102 178.670 176.600 -0.053 0.000 0.984 87 E CA 0.802 57.144 56.400 -0.096 0.000 0.806 87 E CB -0.557 29.084 29.700 -0.099 0.000 0.750 87 E HN 0.347 nan 8.360 nan 0.000 0.458 88 L N 0.335 121.449 121.223 -0.181 0.000 2.046 88 L HA -0.136 4.204 4.340 0.000 0.000 0.208 88 L C 2.036 178.989 176.870 0.138 0.000 1.077 88 L CA 1.416 56.225 54.840 -0.052 0.000 0.747 88 L CB -0.549 41.368 42.059 -0.236 0.000 0.896 88 L HN -0.050 nan 8.230 nan 0.000 0.432 89 F N -1.062 118.868 119.950 -0.033 0.000 2.102 89 F HA -0.164 4.363 4.527 -0.000 0.000 0.298 89 F C 2.548 178.321 175.800 -0.044 0.000 1.105 89 F CA 1.306 59.252 58.000 -0.089 0.000 1.239 89 F CB -1.510 37.329 39.000 -0.269 0.000 0.991 89 F HN -0.119 nan 8.300 nan 0.000 0.474 90 V N -1.167 118.844 119.914 0.163 0.000 2.332 90 V HA -0.317 3.804 4.120 0.000 0.000 0.248 90 V C 2.147 178.329 176.094 0.148 0.000 1.055 90 V CA 1.838 64.201 62.300 0.106 0.000 1.038 90 V CB -0.939 30.930 31.823 0.077 0.000 0.651 90 V HN 0.559 nan 8.190 nan 0.000 0.450 91 W N 0.950 122.246 121.300 -0.006 0.000 2.358 91 W HA -0.171 4.489 4.660 0.000 0.000 0.303 91 W C 2.399 178.925 176.519 0.012 0.000 1.208 91 W CA 1.937 59.279 57.345 -0.004 0.000 1.274 91 W CB -0.351 29.098 29.460 -0.018 0.000 1.138 91 W HN 0.193 nan 8.180 nan 0.000 0.515 92 A N 0.109 122.947 122.820 0.031 0.000 1.898 92 A HA -0.136 4.184 4.320 0.000 0.000 0.216 92 A C 2.104 179.605 177.584 -0.139 0.000 1.181 92 A CA 1.669 53.619 52.037 -0.144 0.000 0.620 92 A CB -0.989 18.057 19.000 0.076 0.000 0.819 92 A HN 0.372 nan 8.150 nan 0.000 0.442 93 L N -0.471 120.720 121.223 -0.053 0.000 1.994 93 L HA -0.203 4.138 4.340 0.000 0.000 0.208 93 L C 2.164 178.981 176.870 -0.087 0.000 1.071 93 L CA 1.590 56.395 54.840 -0.057 0.000 0.745 93 L CB -0.658 41.383 42.059 -0.029 0.000 0.892 93 L HN 0.293 nan 8.230 nan 0.000 0.431 94 D N -0.667 119.678 120.400 -0.093 0.000 2.149 94 D HA -0.176 4.464 4.640 0.000 0.000 0.198 94 D C 2.350 178.554 176.300 -0.161 0.000 0.990 94 D CA 1.765 55.706 54.000 -0.099 0.000 0.839 94 D CB -0.030 40.731 40.800 -0.065 0.000 0.948 94 D HN 0.331 nan 8.370 nan 0.000 0.460 95 S N -0.623 114.901 115.700 -0.293 0.000 2.486 95 S HA 0.025 4.495 4.470 0.000 0.000 0.220 95 S C 1.429 175.885 174.600 -0.240 0.000 1.011 95 S CA 0.258 58.251 58.200 -0.344 0.000 0.921 95 S CB 0.329 63.110 63.200 -0.698 0.000 0.785 95 S HN 0.034 nan 8.310 nan 0.000 0.517 96 E N 0.782 120.865 120.200 -0.195 0.000 2.473 96 E HA 0.224 4.575 4.350 0.000 0.000 0.204 96 E C 1.918 178.490 176.600 -0.046 0.000 0.994 96 E CA 0.264 56.597 56.400 -0.112 0.000 0.945 96 E CB 0.260 29.897 29.700 -0.105 0.000 0.990 96 E HN 0.378 nan 8.360 nan 0.000 0.493 97 V N 2.151 122.036 119.914 -0.049 0.000 2.332 97 V HA -0.250 3.871 4.120 0.000 0.000 0.248 97 V C 2.277 178.386 176.094 0.026 0.000 1.055 97 V CA 1.557 63.848 62.300 -0.016 0.000 1.038 97 V CB -0.354 31.446 31.823 -0.037 0.000 0.651 97 V HN 0.118 nan 8.190 nan 0.000 0.450 98 K N -0.006 120.404 120.400 0.017 0.000 2.063 98 K HA -0.148 4.172 4.320 0.000 0.000 0.208 98 K C 2.518 179.173 176.600 0.092 0.000 1.048 98 K CA 1.823 58.144 56.287 0.057 0.000 0.928 98 K CB -0.880 31.636 32.500 0.026 0.000 0.713 98 K HN 0.469 nan 8.250 nan 0.000 0.442 99 S N 0.854 116.601 115.700 0.079 0.000 2.368 99 S HA -0.038 4.433 4.470 0.000 0.000 0.224 99 S C 2.073 176.809 174.600 0.227 0.000 1.029 99 S CA 0.678 58.971 58.200 0.154 0.000 0.988 99 S CB -0.162 63.118 63.200 0.134 0.000 0.838 99 S HN 0.203 nan 8.310 nan 0.000 0.462 100 L N 0.536 121.842 121.223 0.137 0.000 2.013 100 L HA -0.169 4.171 4.340 0.000 0.000 0.212 100 L C 2.636 179.610 176.870 0.174 0.000 1.073 100 L CA 2.056 56.975 54.840 0.131 0.000 0.753 100 L CB -0.814 41.291 42.059 0.075 0.000 0.890 100 L HN 0.444 nan 8.230 nan 0.000 0.432 101 H N 0.403 119.497 119.070 0.039 0.000 2.321 101 H HA -0.120 4.436 4.556 0.000 0.000 0.300 101 H C 2.385 177.715 175.328 0.002 0.000 1.087 101 H CA 1.691 57.748 56.048 0.015 0.000 1.319 101 H CB 0.049 29.810 29.762 -0.001 0.000 1.379 101 H HN 0.067 nan 8.280 nan 0.000 0.501 102 R N -0.728 119.754 120.500 -0.030 0.000 2.152 102 R HA -0.104 4.236 4.340 0.000 0.000 0.232 102 R C 1.332 177.487 176.300 -0.243 0.000 1.117 102 R CA 1.177 57.167 56.100 -0.183 0.000 0.981 102 R CB -0.155 30.046 30.300 -0.164 0.000 0.870 102 R HN 0.583 nan 8.270 nan 0.000 0.451 103 H N -0.361 118.676 119.070 -0.054 0.000 2.533 103 H HA 0.039 4.595 4.556 0.001 0.000 0.271 103 H C 0.277 175.575 175.328 -0.050 0.000 1.000 103 H CA 0.032 56.052 56.048 -0.046 0.000 1.149 103 H CB 0.125 29.874 29.762 -0.022 0.000 1.375 103 H HN 0.134 nan 8.280 nan 0.000 0.582 104 N N 0.459 119.155 118.700 -0.007 0.000 2.747 104 N HA -0.183 4.557 4.740 0.000 0.000 0.249 104 N C -1.154 174.375 175.510 0.032 0.000 1.107 104 N CA 0.383 53.424 53.050 -0.016 0.000 0.707 104 N CB -1.561 36.905 38.487 -0.035 0.000 1.054 104 N HN 0.004 nan 8.380 nan 0.000 0.555 105 V N 0.896 120.852 119.914 0.069 0.000 2.481 105 V HA 0.349 4.469 4.120 0.000 0.000 0.286 105 V C 1.004 177.133 176.094 0.058 0.000 1.042 105 V CA -0.594 61.739 62.300 0.055 0.000 0.928 105 V CB 1.585 33.443 31.823 0.057 0.000 0.986 105 V HN 0.270 nan 8.190 nan 0.000 0.462 106 R N 4.024 124.542 120.500 0.029 0.000 2.229 106 R HA 0.522 4.862 4.340 0.000 0.000 0.328 106 R C -1.085 175.220 176.300 0.009 0.000 1.009 106 R CA -0.649 55.465 56.100 0.023 0.000 0.864 106 R CB 0.916 31.217 30.300 0.002 0.000 1.085 106 R HN 0.591 nan 8.270 nan 0.000 0.453 107 L N 4.651 125.880 121.223 0.010 0.000 2.275 107 L HA 0.491 4.831 4.340 0.000 0.000 0.288 107 L C -0.902 175.966 176.870 -0.003 0.000 1.046 107 L CA -0.028 54.812 54.840 0.001 0.000 0.805 107 L CB 0.997 43.056 42.059 -0.001 0.000 1.193 107 L HN 0.618 nan 8.230 nan 0.000 0.426 108 R N 4.967 125.464 120.500 -0.004 0.000 2.628 108 R HA 0.539 4.879 4.340 0.000 0.000 0.288 108 R C -1.382 174.926 176.300 0.013 0.000 0.980 108 R CA -0.795 55.308 56.100 0.005 0.000 0.891 108 R CB 1.842 32.142 30.300 0.001 0.000 1.188 108 R HN 0.508 nan 8.270 nan 0.000 0.450 109 I N 3.976 124.566 120.570 0.033 0.000 2.377 109 I HA 0.425 4.595 4.170 0.000 0.000 0.293 109 I C 0.437 176.614 176.117 0.100 0.000 0.987 109 I CA -0.552 60.777 61.300 0.049 0.000 1.185 109 I CB 1.279 39.313 38.000 0.056 0.000 1.341 109 I HN 0.477 nan 8.210 nan 0.000 0.455 110 I N 3.417 124.060 120.570 0.122 0.000 2.474 110 I HA 1.047 5.218 4.170 0.000 0.000 0.294 110 I C 0.163 176.478 176.117 0.330 0.000 1.005 110 I CA -0.260 61.176 61.300 0.226 0.000 1.113 110 I CB 1.695 39.794 38.000 0.165 0.000 1.289 110 I HN 0.713 nan 8.210 nan 0.000 0.436 111 G N 3.937 112.973 108.800 0.393 0.000 2.347 111 G HA2 -0.045 3.915 3.960 0.000 0.000 0.341 111 G HA3 -0.045 3.915 3.960 0.000 0.000 0.341 111 G C -1.838 172.850 174.900 -0.353 0.000 1.287 111 G CA -0.614 44.449 45.100 -0.062 0.000 0.984 111 G HN 0.903 nan 8.290 nan 0.000 0.526 112 D N 0.595 120.508 120.400 -0.812 0.000 2.468 112 D HA 0.426 5.067 4.640 0.000 0.000 0.218 112 D C 1.951 178.007 176.300 -0.407 0.000 1.155 112 D CA 0.505 54.225 54.000 -0.465 0.000 0.924 112 D CB 0.513 40.937 40.800 -0.627 0.000 1.029 112 D HN 0.666 nan 8.370 nan 0.000 0.515 113 T N -0.542 113.874 114.554 -0.229 0.000 3.035 113 T HA -0.080 4.270 4.350 0.000 0.000 0.268 113 T C 1.796 176.391 174.700 -0.176 0.000 1.109 113 T CA 0.411 62.363 62.100 -0.247 0.000 1.119 113 T CB -0.044 68.868 68.868 0.073 0.000 0.900 113 T HN 0.115 nan 8.240 nan 0.000 0.503 114 S N 1.388 117.019 115.700 -0.114 0.000 2.465 114 S HA -0.020 4.450 4.470 0.000 0.000 0.241 114 S C 1.964 176.511 174.600 -0.089 0.000 1.000 114 S CA 0.527 58.694 58.200 -0.056 0.000 0.964 114 S CB -0.224 62.961 63.200 -0.025 0.000 0.763 114 S HN 0.484 nan 8.310 nan 0.000 0.512 115 R N -0.049 120.326 120.500 -0.209 0.000 2.297 115 R HA 0.213 4.553 4.340 0.000 0.000 0.197 115 R C -0.220 176.094 176.300 0.024 0.000 0.943 115 R CA 0.099 56.094 56.100 -0.175 0.000 1.038 115 R CB -0.361 29.789 30.300 -0.249 0.000 0.957 115 R HN 0.314 nan 8.270 nan 0.000 0.484 116 F N 2.039 122.067 119.950 0.130 0.000 2.378 116 F HA 0.116 4.643 4.527 -0.000 0.000 0.319 116 F C 1.235 177.083 175.800 0.080 0.000 1.155 116 F CA -2.104 55.973 58.000 0.129 0.000 1.157 116 F CB -0.003 39.038 39.000 0.068 0.000 1.252 116 F HN 0.037 nan 8.300 nan 0.000 0.550 117 N N -0.803 118.073 118.700 0.294 0.000 2.415 117 N HA 0.034 4.774 4.740 0.000 0.000 0.248 117 N C 0.660 176.246 175.510 0.127 0.000 1.271 117 N CA 0.163 53.307 53.050 0.157 0.000 0.913 117 N CB 0.353 38.905 38.487 0.107 0.000 1.129 117 N HN 0.440 nan 8.380 nan 0.000 0.444 118 S N 0.199 115.951 115.700 0.087 0.000 2.369 118 S HA -0.279 4.191 4.470 0.000 0.000 0.225 118 S C 1.688 176.323 174.600 0.059 0.000 1.043 118 S CA 1.517 59.758 58.200 0.068 0.000 1.074 118 S CB -0.532 62.697 63.200 0.048 0.000 0.962 118 S HN 0.708 nan 8.310 nan 0.000 0.433 119 R N 0.344 120.872 120.500 0.048 0.000 2.112 119 R HA -0.183 4.157 4.340 0.000 0.000 0.242 119 R C 2.328 178.649 176.300 0.034 0.000 1.137 119 R CA 1.883 58.004 56.100 0.036 0.000 0.944 119 R CB -0.587 29.731 30.300 0.030 0.000 0.857 119 R HN 0.362 nan 8.270 nan 0.000 0.435 120 L N 1.297 122.540 121.223 0.034 0.000 2.046 120 L HA -0.175 4.165 4.340 0.000 0.000 0.208 120 L C 2.202 179.100 176.870 0.048 0.000 1.077 120 L CA 1.801 56.645 54.840 0.006 0.000 0.747 120 L CB -0.567 41.448 42.059 -0.073 0.000 0.896 120 L HN 0.291 nan 8.230 nan 0.000 0.432 121 Q N -0.929 118.935 119.800 0.107 0.000 2.135 121 Q HA -0.269 4.072 4.340 0.000 0.000 0.204 121 Q C 2.124 178.166 176.000 0.070 0.000 0.981 121 Q CA 1.749 57.625 55.803 0.122 0.000 0.856 121 Q CB -0.106 28.707 28.738 0.124 0.000 0.902 121 Q HN 0.498 nan 8.270 nan 0.000 0.425 122 E N 1.017 121.247 120.200 0.051 0.000 2.072 122 E HA -0.147 4.203 4.350 0.000 0.000 0.191 122 E C 1.736 178.348 176.600 0.021 0.000 0.985 122 E CA 1.312 57.732 56.400 0.033 0.000 0.801 122 E CB 0.069 29.785 29.700 0.027 0.000 0.750 122 E HN 0.184 nan 8.360 nan 0.000 0.452 123 R N -0.166 120.344 120.500 0.016 0.000 2.096 123 R HA -0.013 4.327 4.340 0.000 0.000 0.235 123 R C 2.532 178.831 176.300 -0.003 0.000 1.127 123 R CA 1.446 57.547 56.100 0.002 0.000 0.968 123 R CB -0.364 29.935 30.300 -0.002 0.000 0.861 123 R HN 0.272 nan 8.270 nan 0.000 0.440 124 I N 0.313 120.888 120.570 0.008 0.000 2.142 124 I HA -0.308 3.863 4.170 0.000 0.000 0.240 124 I C 2.794 178.919 176.117 0.014 0.000 1.078 124 I CA 1.286 62.593 61.300 0.011 0.000 1.343 124 I CB -0.310 37.717 38.000 0.045 0.000 1.046 124 I HN 0.172 nan 8.210 nan 0.000 0.405 125 R N 1.144 121.659 120.500 0.025 0.000 2.096 125 R HA -0.183 4.157 4.340 0.000 0.000 0.235 125 R C 2.251 178.552 176.300 0.001 0.000 1.127 125 R CA 1.344 57.456 56.100 0.019 0.000 0.968 125 R CB 0.027 30.343 30.300 0.026 0.000 0.861 125 R HN 0.192 nan 8.270 nan 0.000 0.440 126 K N 0.035 120.432 120.400 -0.005 0.000 2.057 126 K HA -0.008 4.312 4.320 0.000 0.000 0.206 126 K C 2.089 178.665 176.600 -0.040 0.000 1.050 126 K CA 1.427 57.701 56.287 -0.021 0.000 0.935 126 K CB -0.125 32.363 32.500 -0.020 0.000 0.715 126 K HN 0.137 nan 8.250 nan 0.000 0.439 127 S N 1.390 117.069 115.700 -0.034 0.000 2.387 127 S HA -0.071 4.399 4.470 0.000 0.000 0.226 127 S C 1.810 176.383 174.600 -0.044 0.000 1.026 127 S CA 0.929 59.101 58.200 -0.046 0.000 0.972 127 S CB -0.031 63.148 63.200 -0.035 0.000 0.814 127 S HN 0.371 nan 8.310 nan 0.000 0.477 128 E N 1.542 121.727 120.200 -0.025 0.000 2.106 128 E HA -0.048 4.302 4.350 0.000 0.000 0.192 128 E C 2.361 178.944 176.600 -0.027 0.000 0.984 128 E CA 0.913 57.303 56.400 -0.016 0.000 0.806 128 E CB -0.240 29.460 29.700 0.000 0.000 0.750 128 E HN 0.504 nan 8.360 nan 0.000 0.458 129 A N 1.480 124.280 122.820 -0.033 0.000 1.858 129 A HA -0.175 4.146 4.320 0.000 0.000 0.216 129 A C 2.211 179.753 177.584 -0.070 0.000 1.190 129 A CA 1.153 53.167 52.037 -0.038 0.000 0.617 129 A CB -0.685 18.296 19.000 -0.032 0.000 0.827 129 A HN 0.249 nan 8.150 nan 0.000 0.443 130 L N 0.494 121.646 121.223 -0.118 0.000 2.079 130 L HA -0.139 4.201 4.340 0.000 0.000 0.210 130 L C 2.296 178.997 176.870 -0.282 0.000 1.081 130 L CA 2.865 57.561 54.840 -0.240 0.000 0.752 130 L CB -0.563 41.315 42.059 -0.300 0.000 0.896 130 L HN 0.542 nan 8.230 nan 0.000 0.433 131 T N -4.412 110.063 114.554 -0.132 0.000 3.069 131 T HA 0.350 4.700 4.350 0.000 0.000 0.252 131 T C 1.703 176.422 174.700 0.032 0.000 1.053 131 T CA 0.241 62.343 62.100 0.003 0.000 0.964 131 T CB -0.176 68.719 68.868 0.045 0.000 1.005 131 T HN 0.289 nan 8.240 nan 0.000 0.532 132 A N 1.760 124.581 122.820 0.001 0.000 1.986 132 A HA 0.192 4.512 4.320 0.000 0.000 0.220 132 A C 2.365 179.959 177.584 0.017 0.000 1.171 132 A CA 1.485 53.525 52.037 0.006 0.000 0.640 132 A CB -1.263 17.735 19.000 -0.004 0.000 0.811 132 A HN 0.636 nan 8.150 nan 0.000 0.451 133 G N -0.854 107.967 108.800 0.036 0.000 3.141 133 G HA2 0.131 4.091 3.960 0.000 0.000 0.218 133 G HA3 0.131 4.091 3.960 0.000 0.000 0.218 133 G C 0.184 175.109 174.900 0.041 0.000 1.170 133 G CA -0.410 44.710 45.100 0.034 0.000 0.769 133 G HN 0.376 nan 8.290 nan 0.000 0.546 134 N N 0.743 119.477 118.700 0.058 0.000 2.508 134 N HA 0.195 4.936 4.740 0.000 0.000 0.264 134 N C 1.286 176.803 175.510 0.012 0.000 1.216 134 N CA 0.582 53.657 53.050 0.042 0.000 0.943 134 N CB 1.475 40.006 38.487 0.074 0.000 1.113 134 N HN 0.144 nan 8.380 nan 0.000 0.447 135 T N -3.060 111.493 114.554 -0.003 0.000 3.084 135 T HA 0.322 4.672 4.350 0.000 0.000 0.270 135 T C 0.956 175.645 174.700 -0.018 0.000 1.008 135 T CA -0.273 61.819 62.100 -0.013 0.000 0.900 135 T CB 0.107 68.966 68.868 -0.016 0.000 1.084 135 T HN 0.363 nan 8.240 nan 0.000 0.538 136 G N 1.924 110.715 108.800 -0.014 0.000 3.286 136 G HA2 0.530 4.490 3.960 0.000 0.000 0.173 136 G HA3 0.530 4.490 3.960 0.000 0.000 0.173 136 G C -0.229 174.658 174.900 -0.022 0.000 1.704 136 G CA -0.825 44.265 45.100 -0.017 0.000 1.041 136 G HN 0.465 nan 8.290 nan 0.000 0.561 137 L N 0.898 122.110 121.223 -0.017 0.000 2.490 137 L HA 0.361 4.701 4.340 0.000 0.000 0.274 137 L C 0.130 176.982 176.870 -0.029 0.000 1.201 137 L CA 0.410 55.234 54.840 -0.026 0.000 0.869 137 L CB 0.652 42.705 42.059 -0.011 0.000 1.123 137 L HN 0.245 nan 8.230 nan 0.000 0.484 138 T N 6.695 121.213 114.554 -0.060 0.000 2.744 138 T HA 0.432 4.782 4.350 0.000 0.000 0.291 138 T C -0.633 174.030 174.700 -0.062 0.000 0.957 138 T CA -0.204 61.858 62.100 -0.064 0.000 1.002 138 T CB 0.721 69.531 68.868 -0.097 0.000 0.919 138 T HN 0.499 nan 8.240 nan 0.000 0.468 139 L N 5.475 126.681 121.223 -0.028 0.000 2.276 139 L HA 0.471 4.811 4.340 0.000 0.000 0.286 139 L C -0.587 176.276 176.870 -0.011 0.000 1.024 139 L CA -0.412 54.423 54.840 -0.008 0.000 0.826 139 L CB 0.516 42.583 42.059 0.012 0.000 1.211 139 L HN 0.456 nan 8.230 nan 0.000 0.422 140 N N 6.729 125.424 118.700 -0.009 0.000 2.425 140 N HA 0.370 5.110 4.740 0.000 0.000 0.268 140 N C -0.967 174.547 175.510 0.006 0.000 0.991 140 N CA -0.453 52.595 53.050 -0.003 0.000 0.931 140 N CB 2.122 40.608 38.487 -0.002 0.000 1.130 140 N HN 0.421 nan 8.380 nan 0.000 0.493 141 I N 1.787 122.353 120.570 -0.007 0.000 2.328 141 I HA 0.218 4.388 4.170 0.000 0.000 0.287 141 I C 0.466 176.582 176.117 -0.002 0.000 1.012 141 I CA -1.191 60.093 61.300 -0.026 0.000 1.195 141 I CB 0.418 38.368 38.000 -0.083 0.000 1.350 141 I HN 0.372 nan 8.210 nan 0.000 0.464 142 A N 6.250 129.095 122.820 0.041 0.000 2.376 142 A HA 0.705 5.025 4.320 0.000 0.000 0.298 142 A C 0.289 177.999 177.584 0.211 0.000 1.271 142 A CA -0.315 51.790 52.037 0.114 0.000 0.926 142 A CB -0.062 18.995 19.000 0.094 0.000 1.141 142 A HN 0.800 nan 8.150 nan 0.000 0.539 143 A N 3.563 126.508 122.820 0.207 0.000 2.335 143 A HA 0.648 4.969 4.320 0.000 0.000 0.304 143 A C 0.447 178.253 177.584 0.370 0.000 1.118 143 A CA -0.328 51.851 52.037 0.237 0.000 0.757 143 A CB 0.143 19.143 19.000 -0.001 0.000 1.188 143 A HN 1.350 nan 8.150 nan 0.000 0.460 144 N N 0.647 119.634 118.700 0.479 0.000 2.756 144 N HA -0.225 4.515 4.740 0.000 0.000 0.248 144 N C -0.993 174.512 175.510 -0.009 0.000 1.062 144 N CA 0.555 53.769 53.050 0.274 0.000 0.696 144 N CB -0.842 37.633 38.487 -0.021 0.000 0.946 144 N HN 0.808 nan 8.380 nan 0.000 0.548 145 Y N -0.058 120.282 120.300 0.066 0.000 2.446 145 Y HA 0.661 5.211 4.550 -0.000 0.000 0.338 145 Y C 0.277 176.327 175.900 0.249 0.000 1.055 145 Y CA 0.324 58.470 58.100 0.077 0.000 1.101 145 Y CB 1.951 40.560 38.460 0.249 0.000 1.221 145 Y HN 0.115 nan 8.280 nan 0.000 0.460 146 G N 1.682 110.103 108.800 -0.632 0.000 2.719 146 G HA2 0.415 4.375 3.960 0.000 0.000 0.298 146 G HA3 0.415 4.375 3.960 0.000 0.000 0.298 146 G C 0.246 174.861 174.900 -0.475 0.000 1.411 146 G CA -0.354 44.604 45.100 -0.236 0.000 0.991 146 G HN 1.023 nan 8.290 nan 0.000 0.509 147 G N 0.502 109.250 108.800 -0.087 0.000 2.418 147 G HA2 -0.160 3.800 3.960 0.000 0.000 0.217 147 G HA3 -0.160 3.800 3.960 0.000 0.000 0.217 147 G C 1.637 176.554 174.900 0.027 0.000 1.158 147 G CA 0.700 45.822 45.100 0.037 0.000 0.771 147 G HN 0.599 nan 8.290 nan 0.000 0.545 148 R N -1.078 119.454 120.500 0.052 0.000 2.075 148 R HA -0.080 4.260 4.340 0.000 0.000 0.232 148 R C 2.269 178.580 176.300 0.017 0.000 1.126 148 R CA 1.259 57.386 56.100 0.045 0.000 0.963 148 R CB -0.440 29.899 30.300 0.065 0.000 0.858 148 R HN 0.568 nan 8.270 nan 0.000 0.435 149 W N 2.758 123.982 121.300 -0.125 0.000 2.338 149 W HA -0.230 4.430 4.660 -0.000 0.000 0.304 149 W C 1.761 178.199 176.519 -0.134 0.000 1.212 149 W CA 1.787 59.056 57.345 -0.126 0.000 1.264 149 W CB -0.374 28.995 29.460 -0.152 0.000 1.142 149 W HN 0.037 nan 8.180 nan 0.000 0.512 150 D N 0.543 120.776 120.400 -0.277 0.000 2.092 150 D HA -0.251 4.389 4.640 0.000 0.000 0.193 150 D C 2.062 178.098 176.300 -0.440 0.000 0.994 150 D CA 2.527 56.240 54.000 -0.478 0.000 0.828 150 D CB -0.646 40.152 40.800 -0.003 0.000 0.963 150 D HN 0.334 nan 8.370 nan 0.000 0.450 151 I N -0.060 120.353 120.570 -0.261 0.000 2.208 151 I HA -0.251 3.919 4.170 0.000 0.000 0.245 151 I C 2.600 178.533 176.117 -0.307 0.000 1.097 151 I CA 0.588 61.725 61.300 -0.272 0.000 1.363 151 I CB -0.128 37.796 38.000 -0.127 0.000 1.051 151 I HN -0.044 nan 8.210 nan 0.000 0.413 152 V N 0.303 120.039 119.914 -0.296 0.000 2.407 152 V HA -0.273 3.848 4.120 0.000 0.000 0.248 152 V C 2.494 178.378 176.094 -0.351 0.000 1.055 152 V CA 1.563 63.700 62.300 -0.273 0.000 1.049 152 V CB -0.651 31.049 31.823 -0.205 0.000 0.662 152 V HN 0.460 nan 8.190 nan 0.000 0.455 153 Q N 0.187 119.652 119.800 -0.557 0.000 2.124 153 Q HA -0.128 4.212 4.340 0.000 0.000 0.202 153 Q C 2.429 178.236 176.000 -0.321 0.000 0.977 153 Q CA 1.886 57.387 55.803 -0.503 0.000 0.850 153 Q CB -0.818 27.462 28.738 -0.763 0.000 0.901 153 Q HN 0.679 nan 8.270 nan 0.000 0.429 154 G N 0.248 108.854 108.800 -0.324 0.000 2.402 154 G HA2 -0.150 3.810 3.960 0.000 0.000 0.216 154 G HA3 -0.150 3.810 3.960 0.000 0.000 0.216 154 G C 1.637 176.371 174.900 -0.278 0.000 1.162 154 G CA 0.812 45.765 45.100 -0.246 0.000 0.777 154 G HN 0.248 nan 8.290 nan 0.000 0.539 155 V N 0.785 120.539 119.914 -0.267 0.000 2.332 155 V HA -0.198 3.922 4.120 0.000 0.000 0.248 155 V C 2.941 178.919 176.094 -0.193 0.000 1.055 155 V CA 1.994 64.161 62.300 -0.222 0.000 1.038 155 V CB -0.463 31.254 31.823 -0.176 0.000 0.651 155 V HN 0.326 nan 8.190 nan 0.000 0.450 156 R N -0.420 119.972 120.500 -0.179 0.000 2.081 156 R HA -0.190 4.151 4.340 0.000 0.000 0.235 156 R C 2.404 178.620 176.300 -0.139 0.000 1.131 156 R CA 1.583 57.600 56.100 -0.138 0.000 0.960 156 R CB -0.346 29.881 30.300 -0.121 0.000 0.856 156 R HN 0.605 nan 8.270 nan 0.000 0.436 157 Q N 0.409 120.111 119.800 -0.165 0.000 2.124 157 Q HA -0.109 4.231 4.340 0.000 0.000 0.202 157 Q C 2.150 178.016 176.000 -0.224 0.000 0.977 157 Q CA 1.194 56.906 55.803 -0.153 0.000 0.850 157 Q CB -0.009 28.673 28.738 -0.093 0.000 0.901 157 Q HN 0.363 nan 8.270 nan 0.000 0.429 158 L N -0.448 120.587 121.223 -0.314 0.000 2.179 158 L HA -0.040 4.300 4.340 0.000 0.000 0.208 158 L C 2.447 179.215 176.870 -0.169 0.000 1.096 158 L CA 0.538 55.202 54.840 -0.292 0.000 0.779 158 L CB -0.538 41.324 42.059 -0.328 0.000 0.922 158 L HN 0.189 nan 8.230 nan 0.000 0.443 159 A N 0.129 122.862 122.820 -0.144 0.000 1.883 159 A HA -0.203 4.117 4.320 0.000 0.000 0.217 159 A C 2.183 179.719 177.584 -0.080 0.000 1.186 159 A CA 1.462 53.439 52.037 -0.099 0.000 0.624 159 A CB -0.352 18.595 19.000 -0.089 0.000 0.822 159 A HN 0.320 nan 8.150 nan 0.000 0.444 160 E N 0.383 120.535 120.200 -0.080 0.000 2.035 160 E HA -0.238 4.112 4.350 0.000 0.000 0.204 160 E C 1.900 178.467 176.600 -0.055 0.000 1.025 160 E CA 1.699 58.064 56.400 -0.058 0.000 0.835 160 E CB -0.561 29.108 29.700 -0.052 0.000 0.764 160 E HN 0.673 nan 8.360 nan 0.000 0.457 161 K N 0.419 120.779 120.400 -0.067 0.000 2.173 161 K HA -0.148 4.172 4.320 0.000 0.000 0.207 161 K C 2.219 178.789 176.600 -0.049 0.000 1.046 161 K CA 1.377 57.630 56.287 -0.056 0.000 0.929 161 K CB -0.200 32.258 32.500 -0.070 0.000 0.720 161 K HN -0.014 nan 8.250 nan 0.000 0.453 162 V N 0.864 120.744 119.914 -0.058 0.000 2.379 162 V HA -0.236 3.884 4.120 0.000 0.000 0.245 162 V C 2.388 178.461 176.094 -0.036 0.000 1.044 162 V CA 1.752 64.025 62.300 -0.046 0.000 1.036 162 V CB -0.442 31.351 31.823 -0.050 0.000 0.664 162 V HN 0.299 nan 8.190 nan 0.000 0.453 163 Q N 0.662 120.440 119.800 -0.037 0.000 2.077 163 Q HA -0.265 4.075 4.340 0.000 0.000 0.206 163 Q C 2.152 178.138 176.000 -0.023 0.000 0.989 163 Q CA 2.002 57.788 55.803 -0.029 0.000 0.853 163 Q CB -0.385 28.335 28.738 -0.030 0.000 0.907 163 Q HN 0.709 nan 8.270 nan 0.000 0.418 164 Q N -1.393 118.392 119.800 -0.024 0.000 2.488 164 Q HA 0.081 4.421 4.340 0.000 0.000 0.211 164 Q C 0.900 176.889 176.000 -0.017 0.000 0.967 164 Q CA 0.543 56.334 55.803 -0.019 0.000 0.926 164 Q CB 0.150 28.877 28.738 -0.019 0.000 0.992 164 Q HN 0.621 nan 8.270 nan 0.000 0.506 165 G N 1.118 109.906 108.800 -0.019 0.000 2.162 165 G HA2 -0.263 3.697 3.960 0.000 0.000 0.260 165 G HA3 -0.263 3.697 3.960 0.000 0.000 0.260 165 G C 0.520 175.410 174.900 -0.016 0.000 0.976 165 G CA 0.437 45.527 45.100 -0.017 0.000 0.655 165 G HN 0.337 nan 8.290 nan 0.000 0.533 166 N N -0.647 118.042 118.700 -0.019 0.000 2.398 166 N HA 0.275 5.015 4.740 0.000 0.000 0.188 166 N C 0.242 175.740 175.510 -0.020 0.000 1.122 166 N CA 0.766 53.806 53.050 -0.016 0.000 0.866 166 N CB 0.690 39.168 38.487 -0.015 0.000 0.970 166 N HN 0.621 nan 8.380 nan 0.000 0.462 167 L N 0.552 121.759 121.223 -0.026 0.000 2.513 167 L HA 0.312 4.652 4.340 0.000 0.000 0.261 167 L C -1.562 175.291 176.870 -0.029 0.000 0.945 167 L CA -0.545 54.278 54.840 -0.030 0.000 0.848 167 L CB 2.037 44.069 42.059 -0.045 0.000 1.334 167 L HN -0.198 nan 8.230 nan 0.000 0.407 168 Q N 4.876 124.662 119.800 -0.024 0.000 2.241 168 Q HA 0.387 4.727 4.340 0.000 0.000 0.254 168 Q C -1.984 174.002 176.000 -0.024 0.000 0.917 168 Q CA -1.945 53.846 55.803 -0.021 0.000 0.919 168 Q CB 1.636 30.365 28.738 -0.014 0.000 1.237 168 Q HN 0.440 nan 8.270 nan 0.000 0.434 169 P HA -0.232 nan 4.420 nan 0.000 0.216 169 P C 0.482 177.772 177.300 -0.018 0.000 1.154 169 P CA 1.730 64.816 63.100 -0.024 0.000 0.865 169 P CB 0.225 31.913 31.700 -0.021 0.000 0.789 170 D N -1.318 119.075 120.400 -0.012 0.000 2.378 170 D HA -0.163 4.477 4.640 0.000 0.000 0.222 170 D C 1.596 177.894 176.300 -0.004 0.000 0.980 170 D CA 0.925 54.921 54.000 -0.006 0.000 0.907 170 D CB -1.019 39.778 40.800 -0.004 0.000 0.899 170 D HN 0.283 nan 8.370 nan 0.000 0.527 171 Q N -0.265 119.530 119.800 -0.009 0.000 2.398 171 Q HA 0.185 4.525 4.340 0.000 0.000 0.204 171 Q C 0.476 176.473 176.000 -0.006 0.000 0.932 171 Q CA 0.010 55.809 55.803 -0.006 0.000 0.916 171 Q CB 0.601 29.333 28.738 -0.010 0.000 1.024 171 Q HN 0.409 nan 8.270 nan 0.000 0.504 172 I N 3.368 123.929 120.570 -0.014 0.000 2.517 172 I HA -0.033 4.137 4.170 0.000 0.000 0.285 172 I C -0.092 176.031 176.117 0.011 0.000 1.106 172 I CA -0.095 61.194 61.300 -0.018 0.000 1.402 172 I CB 0.141 38.117 38.000 -0.040 0.000 1.399 172 I HN 0.130 nan 8.210 nan 0.000 0.535 173 D N 3.910 124.328 120.400 0.030 0.000 2.714 173 D HA 0.206 4.847 4.640 0.000 0.000 0.278 173 D C 0.399 176.769 176.300 0.117 0.000 1.102 173 D CA -0.700 53.338 54.000 0.063 0.000 1.108 173 D CB 0.658 41.490 40.800 0.054 0.000 1.444 173 D HN 0.385 nan 8.370 nan 0.000 0.568 174 E N -0.512 119.787 120.200 0.164 0.000 2.058 174 E HA -0.177 4.173 4.350 0.000 0.000 0.194 174 E C 1.497 178.284 176.600 0.310 0.000 0.997 174 E CA 1.216 57.796 56.400 0.300 0.000 0.801 174 E CB 0.096 29.922 29.700 0.211 0.000 0.746 174 E HN 0.417 nan 8.360 nan 0.000 0.450 175 E N 0.462 120.775 120.200 0.187 0.000 2.085 175 E HA -0.216 4.134 4.350 0.000 0.000 0.194 175 E C 2.022 178.695 176.600 0.123 0.000 0.994 175 E CA 0.966 57.459 56.400 0.156 0.000 0.801 175 E CB -0.293 29.466 29.700 0.099 0.000 0.743 175 E HN 0.328 nan 8.360 nan 0.000 0.453 176 M N 0.286 119.941 119.600 0.091 0.000 2.117 176 M HA -0.168 4.312 4.480 0.000 0.000 0.262 176 M C 2.168 178.509 176.300 0.068 0.000 1.065 176 M CA 1.112 56.455 55.300 0.071 0.000 1.114 176 M CB 0.019 32.638 32.600 0.032 0.000 1.361 176 M HN 0.120 nan 8.290 nan 0.000 0.408 177 L N 0.882 122.101 121.223 -0.007 0.000 2.156 177 L HA -0.124 4.216 4.340 0.000 0.000 0.208 177 L C 1.827 178.523 176.870 -0.290 0.000 1.095 177 L CA 1.869 56.590 54.840 -0.199 0.000 0.770 177 L CB -1.121 40.722 42.059 -0.360 0.000 0.914 177 L HN 0.387 nan 8.230 nan 0.000 0.439 178 N N -0.663 118.004 118.700 -0.056 0.000 2.149 178 N HA -0.211 4.529 4.740 0.000 0.000 0.188 178 N C 1.560 177.033 175.510 -0.063 0.000 1.019 178 N CA 1.252 54.341 53.050 0.066 0.000 0.857 178 N CB -0.044 38.683 38.487 0.400 0.000 0.997 178 N HN 0.433 nan 8.380 nan 0.000 0.426 179 Q N -0.906 118.827 119.800 -0.112 0.000 2.482 179 Q HA -0.034 4.306 4.340 0.000 0.000 0.209 179 Q C 0.250 175.688 176.000 -0.937 0.000 0.961 179 Q CA 0.690 56.245 55.803 -0.413 0.000 0.945 179 Q CB 0.053 28.617 28.738 -0.290 0.000 1.012 179 Q HN 0.703 nan 8.270 nan 0.000 0.515 180 H N -0.466 118.315 119.070 -0.482 0.000 2.785 180 H HA 0.188 4.744 4.556 0.000 0.000 0.268 180 H C 0.598 175.737 175.328 -0.315 0.000 1.153 180 H CA -0.084 55.714 56.048 -0.416 0.000 1.111 180 H CB 1.075 30.647 29.762 -0.317 0.000 1.633 180 H HN 0.015 nan 8.280 nan 0.000 0.576 181 V N -1.281 118.507 119.914 -0.209 0.000 3.096 181 V HA 0.347 4.467 4.120 0.000 0.000 0.319 181 V C 0.924 177.062 176.094 0.073 0.000 1.082 181 V CA -1.110 61.097 62.300 -0.155 0.000 1.022 181 V CB 1.269 32.908 31.823 -0.306 0.000 1.103 181 V HN 0.089 nan 8.190 nan 0.000 0.455 182 C N 3.453 122.811 119.300 0.096 0.000 2.634 182 C HA 0.295 4.756 4.460 0.000 0.000 0.417 182 C C 1.474 176.537 174.990 0.121 0.000 1.334 182 C CA 0.505 59.615 59.018 0.153 0.000 1.829 182 C CB -0.870 27.006 27.740 0.228 0.000 2.665 182 C HN 1.078 nan 8.230 nan 0.000 0.614 183 M N 0.474 120.107 119.600 0.054 0.000 2.872 183 M HA -0.227 4.254 4.480 0.000 0.000 0.200 183 M C 0.858 177.154 176.300 -0.006 0.000 0.582 183 M CA 1.313 56.614 55.300 0.002 0.000 0.706 183 M CB -2.064 30.586 32.600 0.083 0.000 2.560 183 M HN 1.078 nan 8.290 nan 0.000 0.476 184 H N 0.392 119.477 119.070 0.025 0.000 2.518 184 H HA -0.042 4.514 4.556 0.000 0.000 0.289 184 H C 1.767 177.109 175.328 0.023 0.000 1.051 184 H CA 1.490 57.554 56.048 0.027 0.000 1.280 184 H CB -0.187 29.564 29.762 -0.018 0.000 1.380 184 H HN 0.706 nan 8.280 nan 0.000 0.566 185 E N 1.920 121.890 120.200 -0.383 0.000 2.481 185 E HA 0.024 4.374 4.350 0.000 0.000 0.195 185 E C 0.195 176.746 176.600 -0.082 0.000 1.047 185 E CA 0.010 56.284 56.400 -0.210 0.000 0.867 185 E CB 0.070 29.596 29.700 -0.289 0.000 0.858 185 E HN 0.563 nan 8.360 nan 0.000 0.513 186 L N 0.680 121.874 121.223 -0.047 0.000 2.376 186 L HA 0.610 4.950 4.340 0.000 0.000 0.267 186 L C 0.578 177.488 176.870 0.066 0.000 1.035 186 L CA -1.111 53.722 54.840 -0.011 0.000 0.800 186 L CB 0.967 42.997 42.059 -0.048 0.000 1.290 186 L HN -0.091 nan 8.230 nan 0.000 0.462 187 A N 1.351 124.215 122.820 0.073 0.000 2.466 187 A HA 0.364 4.684 4.320 0.000 0.000 0.238 187 A C -2.208 175.507 177.584 0.217 0.000 1.074 187 A CA -0.776 51.331 52.037 0.116 0.000 0.774 187 A CB -0.744 18.314 19.000 0.096 0.000 1.015 187 A HN 0.479 nan 8.150 nan 0.000 0.498 188 P HA 0.170 nan 4.420 nan 0.000 0.272 188 P C -0.417 176.888 177.300 0.007 0.000 1.223 188 P CA -0.185 62.974 63.100 0.099 0.000 0.784 188 P CB 0.523 32.282 31.700 0.098 0.000 0.923 189 V N 3.234 123.009 119.914 -0.231 0.000 2.493 189 V HA -0.045 4.076 4.120 0.000 0.000 0.292 189 V C 1.428 177.445 176.094 -0.129 0.000 1.016 189 V CA 0.921 62.965 62.300 -0.428 0.000 1.097 189 V CB -0.362 31.157 31.823 -0.506 0.000 0.947 189 V HN 0.570 nan 8.190 nan 0.000 0.479 190 D N 2.968 123.319 120.400 -0.082 0.000 2.277 190 D HA 0.155 4.795 4.640 0.000 0.000 0.209 190 D C 0.174 176.480 176.300 0.011 0.000 0.970 190 D CA 0.689 54.693 54.000 0.007 0.000 0.874 190 D CB 0.805 41.511 40.800 -0.157 0.000 0.982 190 D HN 0.379 nan 8.370 nan 0.000 0.504 191 L N 0.730 121.884 121.223 -0.114 0.000 2.505 191 L HA 0.344 4.684 4.340 0.000 0.000 0.266 191 L C -1.572 175.257 176.870 -0.069 0.000 0.954 191 L CA -0.675 54.127 54.840 -0.065 0.000 0.852 191 L CB 2.328 44.276 42.059 -0.186 0.000 1.282 191 L HN -0.357 nan 8.230 nan 0.000 0.403 192 V N 6.279 126.160 119.914 -0.056 0.000 2.398 192 V HA 0.526 4.647 4.120 0.000 0.000 0.286 192 V C 0.047 176.085 176.094 -0.095 0.000 1.026 192 V CA -0.327 61.932 62.300 -0.068 0.000 0.868 192 V CB 1.524 33.304 31.823 -0.072 0.000 0.982 192 V HN 0.616 nan 8.190 nan 0.000 0.443 193 I N 5.301 125.818 120.570 -0.089 0.000 2.404 193 I HA 0.580 4.751 4.170 0.000 0.000 0.293 193 I C 0.033 176.080 176.117 -0.116 0.000 0.992 193 I CA -0.531 60.727 61.300 -0.070 0.000 1.149 193 I CB 1.652 39.569 38.000 -0.138 0.000 1.315 193 I HN 0.549 nan 8.210 nan 0.000 0.446 194 R N 4.862 125.318 120.500 -0.073 0.000 2.451 194 R HA 0.468 4.808 4.340 0.000 0.000 0.307 194 R C -0.481 175.885 176.300 0.111 0.000 0.965 194 R CA -0.402 55.710 56.100 0.020 0.000 0.865 194 R CB 1.468 31.882 30.300 0.189 0.000 1.174 194 R HN 0.794 nan 8.270 nan 0.000 0.455 195 T N 0.308 114.893 114.554 0.050 0.000 2.847 195 T HA 0.537 4.887 4.350 0.000 0.000 0.279 195 T C 1.079 175.870 174.700 0.151 0.000 0.984 195 T CA 0.287 62.473 62.100 0.142 0.000 0.988 195 T CB 1.603 70.588 68.868 0.195 0.000 1.040 195 T HN 0.826 nan 8.240 nan 0.000 0.528 196 G N -0.684 108.214 108.800 0.165 0.000 2.194 196 G HA2 0.154 4.114 3.960 0.000 0.000 0.236 196 G HA3 0.154 4.114 3.960 0.000 0.000 0.236 196 G C 1.185 176.142 174.900 0.094 0.000 0.987 196 G CA 0.530 45.707 45.100 0.128 0.000 0.635 196 G HN 2.334 nan 8.290 nan 0.000 0.520 197 G N -0.908 107.960 108.800 0.114 0.000 2.241 197 G HA2 -0.235 3.725 3.960 0.000 0.000 0.244 197 G HA3 -0.235 3.725 3.960 0.000 0.000 0.244 197 G C 0.154 174.987 174.900 -0.112 0.000 0.998 197 G CA 0.946 46.066 45.100 0.033 0.000 0.621 197 G HN 1.088 nan 8.290 nan 0.000 0.519 198 E N 0.662 120.841 120.200 -0.035 0.000 2.343 198 E HA 0.399 4.749 4.350 0.000 0.000 0.269 198 E C -0.411 176.169 176.600 -0.033 0.000 1.047 198 E CA -0.244 56.087 56.400 -0.115 0.000 0.874 198 E CB 0.425 30.113 29.700 -0.021 0.000 1.033 198 E HN 0.671 nan 8.360 nan 0.000 0.409 199 H N 2.297 121.200 119.070 -0.278 0.000 2.410 199 H HA 0.365 4.920 4.556 -0.001 0.000 0.232 199 H C -0.110 175.007 175.328 -0.352 0.000 1.535 199 H CA -0.367 55.250 56.048 -0.719 0.000 1.310 199 H CB 0.467 29.774 29.762 -0.758 0.000 1.518 199 H HN 0.087 nan 8.280 nan 0.000 0.545 200 R N 0.653 121.198 120.500 0.074 0.000 2.764 200 R HA 0.270 4.610 4.340 0.000 0.000 0.270 200 R C -0.205 176.267 176.300 0.286 0.000 1.014 200 R CA -0.888 55.300 56.100 0.147 0.000 0.904 200 R CB 1.549 31.907 30.300 0.096 0.000 1.236 200 R HN 0.200 nan 8.270 nan 0.000 0.466 201 I N 0.484 121.200 120.570 0.243 0.000 3.645 201 I HA 0.026 4.196 4.170 0.000 0.000 0.300 201 I C 0.182 176.458 176.117 0.266 0.000 1.260 201 I CA 0.591 62.048 61.300 0.262 0.000 1.365 201 I CB -0.447 37.674 38.000 0.202 0.000 1.077 201 I HN 0.646 nan 8.210 nan 0.000 0.439 202 S N 3.054 118.882 115.700 0.214 0.000 3.477 202 S HA -0.262 4.208 4.470 0.000 0.000 0.371 202 S C 0.704 175.479 174.600 0.292 0.000 0.965 202 S CA 0.929 59.258 58.200 0.216 0.000 1.239 202 S CB -1.728 61.593 63.200 0.202 0.000 0.918 202 S HN 0.658 nan 8.310 nan 0.000 0.498 203 N N -0.795 118.045 118.700 0.234 0.000 2.735 203 N HA -0.206 4.534 4.740 0.000 0.000 0.248 203 N C -0.821 174.868 175.510 0.298 0.000 1.083 203 N CA 1.048 54.237 53.050 0.232 0.000 0.703 203 N CB -1.377 37.236 38.487 0.210 0.000 1.005 203 N HN 0.590 nan 8.380 nan 0.000 0.550 204 F N 1.240 121.204 119.950 0.024 0.000 2.402 204 F HA 0.478 5.005 4.527 -0.000 0.000 0.355 204 F C 0.783 176.569 175.800 -0.024 0.000 1.123 204 F CA -1.040 56.858 58.000 -0.169 0.000 1.021 204 F CB 0.449 39.193 39.000 -0.428 0.000 1.160 204 F HN 0.142 nan 8.300 nan 0.000 0.451 205 L N 7.451 128.544 121.223 -0.216 0.000 3.742 205 L HA -0.348 3.992 4.340 0.000 0.000 0.431 205 L C 1.129 177.956 176.870 -0.072 0.000 1.220 205 L CA 0.126 54.808 54.840 -0.263 0.000 0.863 205 L CB -1.528 40.088 42.059 -0.739 0.000 1.751 205 L HN 0.722 nan 8.230 nan 0.000 0.922 206 L N -0.552 120.703 121.223 0.054 0.000 1.989 206 L HA -0.230 4.110 4.340 0.000 0.000 0.211 206 L C 2.334 179.244 176.870 0.066 0.000 1.071 206 L CA 2.467 57.341 54.840 0.057 0.000 0.749 206 L CB -0.489 41.626 42.059 0.093 0.000 0.890 206 L HN 0.672 nan 8.230 nan 0.000 0.431 207 W N 1.469 122.739 121.300 -0.050 0.000 2.358 207 W HA -0.219 4.441 4.660 0.001 0.000 0.303 207 W C 2.230 178.702 176.519 -0.079 0.000 1.208 207 W CA 1.648 58.959 57.345 -0.056 0.000 1.274 207 W CB -0.125 29.319 29.460 -0.027 0.000 1.138 207 W HN 0.256 nan 8.180 nan 0.000 0.515 208 Q N 0.521 120.424 119.800 0.172 0.000 2.369 208 Q HA -0.081 4.260 4.340 0.000 0.000 0.206 208 Q C 1.827 177.765 176.000 -0.103 0.000 0.963 208 Q CA 1.598 57.428 55.803 0.046 0.000 0.894 208 Q CB -0.528 28.211 28.738 0.001 0.000 0.965 208 Q HN 0.596 nan 8.270 nan 0.000 0.475 209 I N -4.164 116.319 120.570 -0.145 0.000 3.855 209 I HA 0.394 4.564 4.170 0.000 0.000 0.327 209 I C 1.503 177.495 176.117 -0.209 0.000 1.359 209 I CA -0.059 61.144 61.300 -0.161 0.000 1.142 209 I CB -0.024 37.890 38.000 -0.143 0.000 1.041 209 I HN -0.063 nan 8.210 nan 0.000 0.403 210 A N 1.555 124.164 122.820 -0.353 0.000 1.958 210 A HA -0.213 4.107 4.320 0.000 0.000 0.221 210 A C 1.507 178.624 177.584 -0.779 0.000 1.178 210 A CA 1.912 53.550 52.037 -0.665 0.000 0.642 210 A CB -0.852 17.530 19.000 -1.030 0.000 0.816 210 A HN 0.694 nan 8.150 nan 0.000 0.453 211 Y N -1.646 118.613 120.300 -0.068 0.000 2.641 211 Y HA 0.589 5.139 4.550 0.000 0.000 0.248 211 Y C 0.979 176.881 175.900 0.003 0.000 1.170 211 Y CA -0.730 57.351 58.100 -0.031 0.000 1.201 211 Y CB -0.382 38.061 38.460 -0.029 0.000 1.232 211 Y HN 0.316 nan 8.280 nan 0.000 0.537 212 A N 0.585 123.441 122.820 0.060 0.000 2.388 212 A HA 0.339 4.659 4.320 0.000 0.000 0.257 212 A C 0.332 177.970 177.584 0.090 0.000 1.095 212 A CA -0.499 51.581 52.037 0.071 0.000 0.791 212 A CB 0.369 19.356 19.000 -0.022 0.000 1.029 212 A HN 0.141 nan 8.150 nan 0.000 0.489 213 E N 0.831 121.133 120.200 0.170 0.000 2.383 213 E HA 0.328 4.678 4.350 0.000 0.000 0.264 213 E C -0.776 175.870 176.600 0.076 0.000 1.050 213 E CA 0.147 56.644 56.400 0.161 0.000 0.896 213 E CB 0.907 30.792 29.700 0.308 0.000 0.982 213 E HN 0.512 nan 8.360 nan 0.000 0.424 214 L N 3.144 124.380 121.223 0.021 0.000 2.333 214 L HA 0.376 4.716 4.340 0.000 0.000 0.280 214 L C -0.730 176.020 176.870 -0.200 0.000 1.004 214 L CA -0.965 53.775 54.840 -0.167 0.000 0.820 214 L CB 0.925 42.879 42.059 -0.175 0.000 1.247 214 L HN 0.464 nan 8.230 nan 0.000 0.416 215 Y N 3.701 123.714 120.300 -0.479 0.000 2.326 215 Y HA 0.564 5.116 4.550 0.002 0.000 0.329 215 Y C -1.333 174.320 175.900 -0.411 0.000 0.973 215 Y CA -0.724 57.202 58.100 -0.290 0.000 1.162 215 Y CB 1.149 39.561 38.460 -0.081 0.000 1.147 215 Y HN 0.310 nan 8.280 nan 0.000 0.456 216 F N 3.699 123.452 119.950 -0.328 0.000 2.436 216 F HA 0.584 5.112 4.527 0.003 0.000 0.340 216 F C 0.314 175.934 175.800 -0.300 0.000 1.113 216 F CA -0.656 57.224 58.000 -0.201 0.000 1.022 216 F CB 2.159 41.053 39.000 -0.177 0.000 1.128 216 F HN 0.374 nan 8.300 nan 0.000 0.466 217 T N 1.119 115.735 114.554 0.104 0.000 2.893 217 T HA 0.267 4.617 4.350 0.000 0.000 0.293 217 T C 0.263 175.068 174.700 0.175 0.000 1.027 217 T CA -0.680 61.482 62.100 0.104 0.000 0.988 217 T CB 1.119 70.117 68.868 0.217 0.000 1.043 217 T HN 0.533 nan 8.240 nan 0.000 0.461 218 D N 1.901 122.387 120.400 0.143 0.000 2.347 218 D HA 0.064 4.704 4.640 0.000 0.000 0.215 218 D C 0.967 177.354 176.300 0.145 0.000 0.976 218 D CA 0.464 54.540 54.000 0.127 0.000 0.884 218 D CB -0.015 40.840 40.800 0.091 0.000 0.915 218 D HN 0.343 nan 8.370 nan 0.000 0.526 219 V N 2.019 122.038 119.914 0.175 0.000 2.694 219 V HA -0.093 4.028 4.120 0.000 0.000 0.306 219 V C 0.880 177.102 176.094 0.213 0.000 1.054 219 V CA 0.058 62.474 62.300 0.194 0.000 1.161 219 V CB 0.390 32.352 31.823 0.232 0.000 0.916 219 V HN 0.027 nan 8.190 nan 0.000 0.490 220 L N 4.772 126.112 121.223 0.195 0.000 2.395 220 L HA 0.160 4.500 4.340 0.000 0.000 0.269 220 L C 1.382 178.333 176.870 0.135 0.000 1.133 220 L CA -0.210 54.745 54.840 0.192 0.000 0.812 220 L CB 0.539 42.746 42.059 0.247 0.000 1.125 220 L HN 0.840 nan 8.230 nan 0.000 0.452 221 W N 3.806 125.091 121.300 -0.024 0.000 2.304 221 W HA -0.154 4.505 4.660 -0.001 0.000 0.315 221 W C -0.907 175.526 176.519 -0.143 0.000 1.233 221 W CA 1.562 58.857 57.345 -0.084 0.000 1.261 221 W CB -0.851 28.534 29.460 -0.126 0.000 1.150 221 W HN 0.485 nan 8.180 nan 0.000 0.494 222 P HA -0.117 nan 4.420 nan 0.000 0.222 222 P C 0.749 177.645 177.300 -0.674 0.000 1.147 222 P CA 1.849 64.368 63.100 -0.968 0.000 0.790 222 P CB -0.265 30.303 31.700 -1.887 0.000 0.780 223 D N -2.285 117.892 120.400 -0.371 0.000 2.360 223 D HA 0.037 4.677 4.640 0.000 0.000 0.210 223 D C 0.256 176.474 176.300 -0.136 0.000 1.047 223 D CA -0.113 53.816 54.000 -0.118 0.000 0.854 223 D CB -0.332 40.519 40.800 0.086 0.000 0.936 223 D HN 0.136 nan 8.370 nan 0.000 0.514 224 F N 3.232 122.941 119.950 -0.402 0.000 2.557 224 F HA 0.064 4.590 4.527 -0.001 0.000 0.384 224 F C 0.632 176.230 175.800 -0.337 0.000 1.057 224 F CA -0.387 57.398 58.000 -0.358 0.000 1.169 224 F CB 0.328 39.011 39.000 -0.529 0.000 1.070 224 F HN -0.120 nan 8.300 nan 0.000 0.554 225 D N 2.731 122.763 120.400 -0.613 0.000 2.712 225 D HA 0.226 4.866 4.640 0.000 0.000 0.252 225 D C 0.584 176.589 176.300 -0.491 0.000 1.123 225 D CA -0.478 53.277 54.000 -0.408 0.000 1.109 225 D CB 0.323 40.983 40.800 -0.233 0.000 1.313 225 D HN 0.354 nan 8.370 nan 0.000 0.629 226 E N -0.718 119.310 120.200 -0.287 0.000 2.110 226 E HA -0.196 4.154 4.350 0.000 0.000 0.193 226 E C 1.822 178.190 176.600 -0.386 0.000 0.988 226 E CA 1.603 57.795 56.400 -0.347 0.000 0.804 226 E CB -0.187 29.503 29.700 -0.017 0.000 0.745 226 E HN 0.610 nan 8.360 nan 0.000 0.458 227 Q N 0.733 120.389 119.800 -0.240 0.000 2.084 227 Q HA -0.210 4.131 4.340 0.000 0.000 0.202 227 Q C 1.155 177.015 176.000 -0.233 0.000 0.978 227 Q CA 1.652 57.356 55.803 -0.164 0.000 0.844 227 Q CB 0.060 28.738 28.738 -0.099 0.000 0.898 227 Q HN 0.201 nan 8.270 nan 0.000 0.426 228 D N -0.091 120.072 120.400 -0.394 0.000 2.117 228 D HA -0.154 4.487 4.640 0.000 0.000 0.197 228 D C 1.605 177.655 176.300 -0.417 0.000 0.987 228 D CA 0.850 54.572 54.000 -0.463 0.000 0.829 228 D CB -0.283 39.979 40.800 -0.897 0.000 0.961 228 D HN 0.251 nan 8.370 nan 0.000 0.460 229 F N 1.746 121.198 119.950 -0.829 0.000 2.113 229 F HA -0.118 4.410 4.527 0.001 0.000 0.297 229 F C 2.371 177.938 175.800 -0.389 0.000 1.103 229 F CA 1.014 58.696 58.000 -0.530 0.000 1.248 229 F CB -0.350 38.095 39.000 -0.925 0.000 0.999 229 F HN -0.188 nan 8.300 nan 0.000 0.475 230 E N -0.006 120.065 120.200 -0.216 0.000 2.118 230 E HA -0.118 4.232 4.350 0.000 0.000 0.195 230 E C 2.469 179.079 176.600 0.016 0.000 0.992 230 E CA 1.451 57.871 56.400 0.032 0.000 0.804 230 E CB -1.030 28.721 29.700 0.086 0.000 0.741 230 E HN 0.382 nan 8.360 nan 0.000 0.458 231 G N 0.042 108.824 108.800 -0.031 0.000 2.422 231 G HA2 -0.227 3.734 3.960 0.000 0.000 0.218 231 G HA3 -0.227 3.734 3.960 0.000 0.000 0.218 231 G C 1.677 176.495 174.900 -0.135 0.000 1.146 231 G CA 1.066 46.156 45.100 -0.017 0.000 0.769 231 G HN 0.437 nan 8.290 nan 0.000 0.547 232 A N 0.397 123.033 122.820 -0.307 0.000 1.969 232 A HA 0.188 4.508 4.320 0.000 0.000 0.218 232 A C 2.401 179.822 177.584 -0.273 0.000 1.169 232 A CA 0.983 52.528 52.037 -0.821 0.000 0.635 232 A CB -0.290 18.283 19.000 -0.712 0.000 0.810 232 A HN 0.353 nan 8.150 nan 0.000 0.445 233 L N -0.674 120.537 121.223 -0.021 0.000 2.093 233 L HA -0.175 4.166 4.340 0.000 0.000 0.208 233 L C 2.215 179.045 176.870 -0.067 0.000 1.085 233 L CA 1.399 56.291 54.840 0.086 0.000 0.755 233 L CB -0.615 41.586 42.059 0.236 0.000 0.904 233 L HN 0.353 nan 8.230 nan 0.000 0.435 234 N N 0.226 118.803 118.700 -0.206 0.000 2.188 234 N HA -0.124 4.616 4.740 0.000 0.000 0.184 234 N C 1.866 177.309 175.510 -0.111 0.000 1.018 234 N CA 1.322 54.183 53.050 -0.314 0.000 0.858 234 N CB -0.209 38.176 38.487 -0.171 0.000 0.989 234 N HN 0.285 nan 8.380 nan 0.000 0.426 235 A N 0.005 122.807 122.820 -0.031 0.000 1.898 235 A HA -0.109 4.211 4.320 0.000 0.000 0.216 235 A C 2.039 179.677 177.584 0.090 0.000 1.181 235 A CA 0.918 52.997 52.037 0.069 0.000 0.620 235 A CB -0.925 18.187 19.000 0.186 0.000 0.819 235 A HN 0.357 nan 8.150 nan 0.000 0.442 236 F N 1.111 121.032 119.950 -0.048 0.000 2.102 236 F HA -0.073 4.454 4.527 -0.000 0.000 0.298 236 F C 2.503 178.307 175.800 0.006 0.000 1.105 236 F CA 1.289 59.287 58.000 -0.003 0.000 1.239 236 F CB -0.463 38.544 39.000 0.011 0.000 0.991 236 F HN 0.240 nan 8.300 nan 0.000 0.474 237 A N 0.157 123.001 122.820 0.040 0.000 1.978 237 A HA -0.218 4.102 4.320 0.000 0.000 0.220 237 A C 1.502 179.029 177.584 -0.095 0.000 1.170 237 A CA 1.836 53.863 52.037 -0.017 0.000 0.636 237 A CB -0.820 18.190 19.000 0.017 0.000 0.810 237 A HN 0.539 nan 8.150 nan 0.000 0.448 238 N N 0.017 118.667 118.700 -0.083 0.000 2.378 238 N HA 0.028 4.769 4.740 0.000 0.000 0.243 238 N C 0.679 176.140 175.510 -0.082 0.000 1.137 238 N CA 0.208 53.221 53.050 -0.061 0.000 0.862 238 N CB 0.080 38.554 38.487 -0.022 0.000 1.116 238 N HN 0.729 nan 8.380 nan 0.000 0.499 239 R N 0.588 120.982 120.500 -0.176 0.000 2.346 239 R HA -0.003 4.337 4.340 0.000 0.000 0.208 239 R C 0.514 176.749 176.300 -0.109 0.000 1.052 239 R CA 0.002 56.003 56.100 -0.165 0.000 1.116 239 R CB -0.380 29.723 30.300 -0.328 0.000 1.003 239 R HN 0.351 nan 8.270 nan 0.000 0.482 240 E N 0.000 120.152 120.200 -0.079 0.000 2.725 240 E HA 0.000 4.350 4.350 0.000 0.000 0.291 240 E CA 0.000 56.369 56.400 -0.051 0.000 0.976 240 E CB 0.000 29.678 29.700 -0.036 0.000 0.812 240 E HN 0.000 nan 8.360 nan 0.000 0.440