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 2uz0_1_B DATA FIRST_RESID -4 DATA SEQUENCE GAXDPAVXKI EYYSQVLDXE WGVNVLYPDX XXXXXXXXXD IPVLYLLHGX DATA SEQUENCE SGNHNSWLKR TNVERLLRGT NLIVVXPNTS NGWYTDTQYG FDYYTALAEE DATA SEQUENCE LPQVLKRFFP NXTSKREKTF IAGLSXGGYG CFKLALTTNR FSHAASFSGA DATA SEQUENCE LSFQNFSPES QNLGSPAYWR GVFGEIRDWT TSPYSLESLA KKSDKKTKLW DATA SEQUENCE AWCGEQDFLY EANNLAVKNL KKLGFDVTYS HSAGTHEWYY WEKQLEVFLT DATA SEQUENCE TLPIDFKLEE RL 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 -4 G HA2 0.000 nan 3.960 nan 0.000 0.244 -4 G HA3 0.000 3.957 3.960 -0.006 0.000 0.244 -4 G C 0.000 174.903 174.900 0.005 0.000 0.946 -4 G CA 0.000 45.102 45.100 0.003 0.000 0.502 0 P HA 0.385 nan 4.420 nan 0.000 0.271 0 P C -0.674 176.652 177.300 0.043 0.000 1.218 0 P CA -0.350 62.770 63.100 0.033 0.000 0.780 0 P CB 0.522 32.233 31.700 0.019 0.000 0.901 1 A N 2.699 125.558 122.820 0.065 0.000 2.407 1 A HA 0.428 4.745 4.320 -0.006 0.000 0.248 1 A C 0.310 177.929 177.584 0.058 0.000 1.082 1 A CA -0.232 51.839 52.037 0.056 0.000 0.785 1 A CB 0.011 19.044 19.000 0.056 0.000 1.020 1 A HN 0.385 nan 8.150 nan 0.000 0.489 5 I N 2.397 123.081 120.570 0.189 0.000 2.362 5 I HA 0.247 4.414 4.170 -0.006 0.000 0.289 5 I C -0.228 176.041 176.117 0.252 0.000 0.994 5 I CA -0.684 60.743 61.300 0.210 0.000 1.158 5 I CB 1.648 39.818 38.000 0.283 0.000 1.315 5 I HN 0.430 nan 8.210 nan 0.000 0.451 6 E N 6.912 127.233 120.200 0.201 0.000 2.109 6 E HA 0.395 4.742 4.350 -0.006 0.000 0.278 6 E C -1.382 175.399 176.600 0.301 0.000 0.954 6 E CA -0.496 56.013 56.400 0.181 0.000 0.779 6 E CB 1.202 30.969 29.700 0.110 0.000 1.093 6 E HN 0.508 nan 8.360 nan 0.000 0.401 7 Y N 0.576 121.000 120.300 0.207 0.000 2.609 7 Y HA 0.513 5.059 4.550 -0.006 0.000 0.342 7 Y C -1.499 174.578 175.900 0.295 0.000 1.058 7 Y CA -1.721 56.539 58.100 0.267 0.000 1.055 7 Y CB 0.896 39.547 38.460 0.319 0.000 1.292 7 Y HN 0.402 nan 8.280 nan 0.000 0.476 8 Y N 1.885 122.309 120.300 0.207 0.000 2.350 8 Y HA 0.440 4.986 4.550 -0.006 0.000 0.340 8 Y C 0.168 176.150 175.900 0.136 0.000 1.006 8 Y CA -0.405 57.746 58.100 0.086 0.000 1.166 8 Y CB 1.336 39.854 38.460 0.097 0.000 1.168 8 Y HN 0.774 nan 8.280 nan 0.000 0.502 9 S N 5.477 120.883 115.700 -0.491 0.000 2.416 9 S HA 0.132 4.598 4.470 -0.006 0.000 0.287 9 S C 0.655 174.947 174.600 -0.514 0.000 1.139 9 S CA -0.427 57.569 58.200 -0.340 0.000 1.058 9 S CB 0.555 63.500 63.200 -0.425 0.000 0.967 9 S HN 0.965 nan 8.310 nan 0.000 0.495 10 Q N 3.307 123.024 119.800 -0.138 0.000 2.167 10 Q HA -0.065 4.272 4.340 -0.006 0.000 0.202 10 Q C 1.945 177.867 176.000 -0.130 0.000 0.970 10 Q CA 1.228 57.008 55.803 -0.038 0.000 0.855 10 Q CB -0.100 28.690 28.738 0.086 0.000 0.911 10 Q HN 0.718 nan 8.270 nan 0.000 0.438 11 V N 0.907 120.728 119.914 -0.156 0.000 2.343 11 V HA -0.223 3.894 4.120 -0.006 0.000 0.247 11 V C 1.927 177.839 176.094 -0.303 0.000 1.051 11 V CA 1.539 63.729 62.300 -0.183 0.000 1.036 11 V CB -0.286 31.449 31.823 -0.146 0.000 0.654 11 V HN 0.363 nan 8.190 nan 0.000 0.451 12 L N -1.460 119.507 121.223 -0.426 0.000 2.529 12 L HA 0.162 4.499 4.340 -0.006 0.000 0.223 12 L C 0.840 177.399 176.870 -0.519 0.000 1.113 12 L CA 0.084 54.575 54.840 -0.581 0.000 0.861 12 L CB -0.402 41.198 42.059 -0.765 0.000 1.012 12 L HN 0.365 nan 8.230 nan 0.000 0.461 16 W N 1.211 122.300 121.300 -0.352 0.000 3.039 16 W HA 0.744 5.401 4.660 -0.005 0.000 0.354 16 W C -0.880 175.354 176.519 -0.474 0.000 1.206 16 W CA -0.501 56.574 57.345 -0.450 0.000 1.134 16 W CB 2.309 31.392 29.460 -0.629 0.000 1.493 16 W HN 0.648 nan 8.180 nan 0.000 0.591 17 G N 0.138 108.544 108.800 -0.657 0.000 2.704 17 G HA2 0.711 4.668 3.960 -0.006 0.000 0.293 17 G HA3 0.711 4.668 3.960 -0.006 0.000 0.293 17 G C -2.117 172.648 174.900 -0.225 0.000 1.421 17 G CA -0.172 44.699 45.100 -0.382 0.000 0.870 17 G HN 0.973 nan 8.290 nan 0.000 0.492 18 V N -0.029 119.970 119.914 0.142 0.000 3.178 18 V HA 0.825 4.942 4.120 -0.006 0.000 0.302 18 V C -1.261 175.017 176.094 0.306 0.000 1.262 18 V CA -1.498 60.957 62.300 0.258 0.000 1.030 18 V CB 2.420 34.467 31.823 0.373 0.000 1.074 18 V HN 0.628 nan 8.190 nan 0.000 0.438 19 N N 1.180 120.068 118.700 0.312 0.000 2.370 19 N HA 0.843 5.580 4.740 -0.006 0.000 0.303 19 N C -1.365 174.248 175.510 0.172 0.000 1.103 19 N CA -0.400 52.791 53.050 0.235 0.000 0.848 19 N CB 2.392 41.002 38.487 0.206 0.000 1.235 19 N HN 0.590 nan 8.380 nan 0.000 0.496 20 V N 2.059 122.053 119.914 0.133 0.000 2.638 20 V HA 0.425 4.541 4.120 -0.006 0.000 0.306 20 V C -0.245 175.869 176.094 0.033 0.000 1.052 20 V CA -0.780 61.556 62.300 0.060 0.000 0.885 20 V CB 2.153 34.011 31.823 0.059 0.000 0.999 20 V HN 0.421 nan 8.190 nan 0.000 0.424 21 L N 4.658 125.872 121.223 -0.015 0.000 2.275 21 L HA 0.527 4.864 4.340 -0.006 0.000 0.288 21 L C -1.130 175.701 176.870 -0.064 0.000 1.046 21 L CA -0.432 54.399 54.840 -0.015 0.000 0.805 21 L CB 0.919 42.963 42.059 -0.024 0.000 1.193 21 L HN 0.616 nan 8.230 nan 0.000 0.426 22 Y N 5.534 125.760 120.300 -0.124 0.000 2.331 22 Y HA 0.418 4.964 4.550 -0.007 0.000 0.334 22 Y C -2.129 173.717 175.900 -0.089 0.000 0.960 22 Y CA -1.973 56.031 58.100 -0.160 0.000 1.130 22 Y CB 2.026 40.358 38.460 -0.213 0.000 1.164 22 Y HN 0.384 nan 8.280 nan 0.000 0.458 23 P HA 0.018 nan 4.420 nan 0.000 0.272 23 P C -0.535 176.830 177.300 0.108 0.000 1.230 23 P CA -0.058 63.039 63.100 -0.005 0.000 0.788 23 P CB 1.148 32.795 31.700 -0.088 0.000 0.949 36 I N 1.661 122.204 120.570 -0.045 0.000 2.371 36 I HA 0.336 4.502 4.170 -0.006 0.000 0.290 36 I C -1.789 174.255 176.117 -0.121 0.000 1.028 36 I CA -1.769 59.478 61.300 -0.089 0.000 1.345 36 I CB 0.966 38.873 38.000 -0.155 0.000 1.407 36 I HN 0.030 nan 8.210 nan 0.000 0.501 37 P HA 0.026 nan 4.420 nan 0.000 0.268 37 P C -0.763 176.427 177.300 -0.184 0.000 1.208 37 P CA -0.060 62.949 63.100 -0.151 0.000 0.777 37 P CB 0.828 32.533 31.700 0.009 0.000 0.875 38 V N 3.976 123.726 119.914 -0.273 0.000 2.709 38 V HA 0.572 4.689 4.120 -0.006 0.000 0.308 38 V C -1.360 174.681 176.094 -0.089 0.000 1.062 38 V CA -0.981 61.202 62.300 -0.195 0.000 0.901 38 V CB 1.716 33.431 31.823 -0.181 0.000 1.003 38 V HN 0.314 nan 8.190 nan 0.000 0.425 39 L N 7.460 128.683 121.223 0.000 0.000 2.325 39 L HA 0.618 4.955 4.340 -0.006 0.000 0.281 39 L C -1.312 175.564 176.870 0.012 0.000 1.004 39 L CA -0.077 54.861 54.840 0.163 0.000 0.823 39 L CB 1.409 43.563 42.059 0.158 0.000 1.236 39 L HN 0.661 nan 8.230 nan 0.000 0.415 40 Y N 5.504 125.883 120.300 0.132 0.000 2.359 40 Y HA 0.463 5.010 4.550 -0.005 0.000 0.334 40 Y C -0.244 175.648 175.900 -0.014 0.000 1.058 40 Y CA -0.146 58.004 58.100 0.082 0.000 1.244 40 Y CB 1.339 39.876 38.460 0.129 0.000 1.187 40 Y HN 0.512 nan 8.280 nan 0.000 0.510 41 L N 5.478 126.729 121.223 0.047 0.000 2.342 41 L HA 0.497 4.834 4.340 -0.006 0.000 0.276 41 L C -1.687 175.207 176.870 0.040 0.000 0.997 41 L CA -0.730 54.017 54.840 -0.156 0.000 0.838 41 L CB 0.677 42.473 42.059 -0.438 0.000 1.224 41 L HN 0.455 nan 8.230 nan 0.000 0.416 42 L N 5.420 126.719 121.223 0.127 0.000 2.309 42 L HA 0.466 4.803 4.340 -0.006 0.000 0.282 42 L C 0.429 177.630 176.870 0.551 0.000 1.036 42 L CA -0.317 54.674 54.840 0.251 0.000 0.806 42 L CB 1.073 43.036 42.059 -0.161 0.000 1.220 42 L HN 0.640 nan 8.230 nan 0.000 0.429 43 H N 0.760 120.190 119.070 0.600 0.000 2.544 43 H HA 0.649 5.201 4.556 -0.006 0.000 0.365 43 H C -0.093 175.402 175.328 0.278 0.000 1.268 43 H CA -0.482 55.849 56.048 0.473 0.000 1.400 43 H CB 0.879 30.865 29.762 0.374 0.000 1.538 43 H HN 0.594 nan 8.280 nan 0.000 0.597 47 G N 1.776 110.641 108.800 0.108 0.000 2.613 47 G HA2 0.761 4.718 3.960 -0.006 0.000 0.303 47 G HA3 0.761 4.718 3.960 -0.006 0.000 0.303 47 G C -0.562 174.084 174.900 -0.422 0.000 1.312 47 G CA -0.392 44.713 45.100 0.008 0.000 1.036 47 G HN 0.792 nan 8.290 nan 0.000 0.513 48 N N -3.348 115.001 118.700 -0.585 0.000 3.449 48 N HA 0.088 4.824 4.740 -0.006 0.000 0.312 48 N C 0.808 176.129 175.510 -0.315 0.000 1.582 48 N CA -0.485 52.117 53.050 -0.747 0.000 0.850 48 N CB 0.442 38.751 38.487 -0.296 0.000 1.822 48 N HN 0.550 nan 8.380 nan 0.000 0.577 49 H N -0.404 118.592 119.070 -0.122 0.000 2.518 49 H HA 0.062 4.614 4.556 -0.006 0.000 0.289 49 H C 0.246 175.638 175.328 0.107 0.000 1.051 49 H CA 1.012 57.125 56.048 0.108 0.000 1.280 49 H CB -0.636 29.185 29.762 0.099 0.000 1.380 49 H HN 0.428 nan 8.280 nan 0.000 0.566 50 N N 0.715 119.193 118.700 -0.371 0.000 2.463 50 N HA -0.021 4.715 4.740 -0.006 0.000 0.181 50 N C 1.644 177.100 175.510 -0.090 0.000 1.078 50 N CA 0.486 53.399 53.050 -0.228 0.000 0.902 50 N CB 0.175 38.468 38.487 -0.323 0.000 0.970 50 N HN 0.269 nan 8.380 nan 0.000 0.451 51 S N 0.260 115.942 115.700 -0.030 0.000 2.353 51 S HA -0.130 4.336 4.470 -0.006 0.000 0.222 51 S C 1.503 175.975 174.600 -0.213 0.000 1.035 51 S CA 1.007 59.158 58.200 -0.083 0.000 1.025 51 S CB -0.316 62.948 63.200 0.108 0.000 0.902 51 S HN 0.487 nan 8.310 nan 0.000 0.440 52 W N 1.653 122.948 121.300 -0.008 0.000 2.374 52 W HA 0.063 4.718 4.660 -0.007 0.000 0.288 52 W C 1.953 178.400 176.519 -0.121 0.000 1.218 52 W CA 0.407 57.729 57.345 -0.038 0.000 1.245 52 W CB -0.476 29.067 29.460 0.138 0.000 1.126 52 W HN 0.248 nan 8.180 nan 0.000 0.545 53 L N -0.158 121.129 121.223 0.107 0.000 2.109 53 L HA -0.126 4.211 4.340 -0.006 0.000 0.207 53 L C 2.155 178.976 176.870 -0.082 0.000 1.086 53 L CA 1.247 56.102 54.840 0.026 0.000 0.760 53 L CB -0.579 41.496 42.059 0.028 0.000 0.910 53 L HN -0.091 nan 8.230 nan 0.000 0.437 54 K N -0.550 119.753 120.400 -0.161 0.000 2.228 54 K HA 0.011 4.328 4.320 -0.006 0.000 0.202 54 K C 1.689 178.093 176.600 -0.327 0.000 1.051 54 K CA 0.606 56.766 56.287 -0.212 0.000 0.960 54 K CB 0.248 32.624 32.500 -0.207 0.000 0.743 54 K HN 0.112 nan 8.250 nan 0.000 0.458 55 R N 0.355 120.523 120.500 -0.554 0.000 2.437 55 R HA 0.101 4.438 4.340 -0.006 0.000 0.257 55 R C 0.592 176.524 176.300 -0.614 0.000 0.927 55 R CA 0.407 55.979 56.100 -0.880 0.000 1.078 55 R CB 0.974 30.008 30.300 -2.110 0.000 1.161 55 R HN 0.242 nan 8.270 nan 0.000 0.529 56 T N -3.067 111.297 114.554 -0.316 0.000 2.841 56 T HA 0.327 4.674 4.350 -0.006 0.000 0.296 56 T C 0.040 174.740 174.700 0.000 0.000 1.166 56 T CA -0.748 61.311 62.100 -0.068 0.000 1.007 56 T CB 1.720 70.675 68.868 0.144 0.000 1.253 56 T HN -0.235 nan 8.240 nan 0.000 0.511 57 N N 0.842 119.565 118.700 0.038 0.000 2.346 57 N HA 0.104 4.841 4.740 -0.006 0.000 0.225 57 N C 1.658 177.209 175.510 0.069 0.000 1.144 57 N CA 0.010 53.084 53.050 0.039 0.000 0.837 57 N CB 0.234 38.737 38.487 0.027 0.000 1.069 57 N HN 0.505 nan 8.380 nan 0.000 0.487 58 V N 0.545 120.527 119.914 0.114 0.000 2.370 58 V HA -0.284 3.833 4.120 -0.006 0.000 0.252 58 V C 2.150 178.282 176.094 0.063 0.000 1.068 58 V CA 1.980 64.344 62.300 0.106 0.000 1.061 58 V CB -0.065 31.857 31.823 0.163 0.000 0.656 58 V HN 0.383 nan 8.190 nan 0.000 0.455 59 E N -0.577 119.657 120.200 0.056 0.000 2.051 59 E HA -0.281 4.066 4.350 -0.006 0.000 0.192 59 E C 2.476 179.098 176.600 0.037 0.000 0.991 59 E CA 1.622 58.045 56.400 0.039 0.000 0.799 59 E CB -0.196 29.522 29.700 0.031 0.000 0.748 59 E HN 0.558 nan 8.360 nan 0.000 0.449 60 R N 0.089 120.611 120.500 0.037 0.000 2.092 60 R HA -0.125 4.211 4.340 -0.006 0.000 0.231 60 R C 2.409 178.740 176.300 0.053 0.000 1.119 60 R CA 0.658 56.778 56.100 0.033 0.000 0.970 60 R CB -0.149 30.165 30.300 0.024 0.000 0.864 60 R HN 0.152 nan 8.270 nan 0.000 0.440 61 L N 0.657 121.927 121.223 0.078 0.000 2.079 61 L HA -0.134 4.202 4.340 -0.006 0.000 0.210 61 L C 1.594 178.583 176.870 0.199 0.000 1.081 61 L CA 1.578 56.506 54.840 0.146 0.000 0.752 61 L CB -0.214 41.915 42.059 0.117 0.000 0.896 61 L HN 0.233 nan 8.230 nan 0.000 0.433 62 L N -0.276 121.012 121.223 0.108 0.000 2.599 62 L HA 0.044 4.380 4.340 -0.006 0.000 0.230 62 L C 1.017 177.925 176.870 0.065 0.000 1.141 62 L CA 0.237 55.131 54.840 0.089 0.000 0.877 62 L CB -1.021 41.054 42.059 0.027 0.000 1.009 62 L HN 0.330 nan 8.230 nan 0.000 0.447 63 R N 0.381 120.911 120.500 0.050 0.000 2.504 63 R HA 0.100 4.436 4.340 -0.006 0.000 0.291 63 R C 1.185 177.489 176.300 0.007 0.000 0.974 63 R CA 1.051 57.163 56.100 0.020 0.000 1.077 63 R CB 0.110 30.414 30.300 0.006 0.000 0.926 63 R HN 0.375 nan 8.270 nan 0.000 0.407 64 G N 3.005 111.806 108.800 0.002 0.000 2.168 64 G HA2 -0.272 3.685 3.960 -0.006 0.000 0.263 64 G HA3 -0.272 3.685 3.960 -0.006 0.000 0.263 64 G C -0.073 174.827 174.900 -0.001 0.000 0.977 64 G CA 0.650 45.745 45.100 -0.008 0.000 0.659 64 G HN 0.640 nan 8.290 nan 0.000 0.533 65 T N 0.483 115.050 114.554 0.022 0.000 2.767 65 T HA 0.438 4.785 4.350 -0.006 0.000 0.284 65 T C 0.212 174.916 174.700 0.006 0.000 0.973 65 T CA -0.340 61.785 62.100 0.042 0.000 0.996 65 T CB 1.323 70.266 68.868 0.125 0.000 0.927 65 T HN 0.262 nan 8.240 nan 0.000 0.456 66 N N 3.502 122.200 118.700 -0.002 0.000 2.895 66 N HA 0.309 5.045 4.740 -0.006 0.000 0.277 66 N C -1.251 174.231 175.510 -0.046 0.000 1.185 66 N CA -0.325 52.707 53.050 -0.031 0.000 1.106 66 N CB -0.526 37.950 38.487 -0.019 0.000 1.422 66 N HN 0.398 nan 8.380 nan 0.000 0.521 67 L N 3.278 124.451 121.223 -0.084 0.000 2.543 67 L HA 0.542 4.879 4.340 -0.006 0.000 0.265 67 L C -1.198 175.559 176.870 -0.188 0.000 0.945 67 L CA -0.518 54.266 54.840 -0.093 0.000 0.869 67 L CB 1.416 43.456 42.059 -0.031 0.000 1.294 67 L HN 0.178 nan 8.230 nan 0.000 0.405 68 I N 5.021 125.428 120.570 -0.272 0.000 2.441 68 I HA 0.395 4.562 4.170 -0.006 0.000 0.287 68 I C -0.449 175.524 176.117 -0.241 0.000 1.049 68 I CA -0.459 60.624 61.300 -0.362 0.000 1.381 68 I CB 1.380 39.089 38.000 -0.485 0.000 1.409 68 I HN 0.301 nan 8.210 nan 0.000 0.523 69 V N 7.429 127.221 119.914 -0.203 0.000 2.448 69 V HA 0.444 4.560 4.120 -0.006 0.000 0.295 69 V C 0.160 176.155 176.094 -0.166 0.000 1.025 69 V CA -0.543 61.659 62.300 -0.163 0.000 0.859 69 V CB 1.731 33.489 31.823 -0.109 0.000 0.988 69 V HN 0.437 nan 8.190 nan 0.000 0.431 73 N N -0.970 118.074 118.700 0.572 0.000 2.354 73 N HA 0.460 5.196 4.740 -0.006 0.000 0.287 73 N C -0.292 175.640 175.510 0.704 0.000 1.016 73 N CA -0.159 53.226 53.050 0.558 0.000 0.871 73 N CB 1.936 40.452 38.487 0.047 0.000 1.299 73 N HN 0.465 nan 8.380 nan 0.000 0.482 74 T N 1.354 116.217 114.554 0.515 0.000 3.044 74 T HA 0.116 4.463 4.350 -0.006 0.000 0.260 74 T C 0.102 174.563 174.700 -0.397 0.000 1.019 74 T CA 0.285 62.295 62.100 -0.150 0.000 0.921 74 T CB -0.413 67.953 68.868 -0.836 0.000 1.053 74 T HN 0.569 nan 8.240 nan 0.000 0.533 75 S N 2.149 117.881 115.700 0.052 0.000 3.447 75 S HA -0.228 4.238 4.470 -0.006 0.000 0.371 75 S C 0.500 175.071 174.600 -0.048 0.000 0.951 75 S CA 0.824 59.045 58.200 0.035 0.000 1.269 75 S CB -1.886 61.478 63.200 0.273 0.000 0.919 75 S HN 0.806 nan 8.310 nan 0.000 0.516 76 N N -1.912 116.770 118.700 -0.029 0.000 2.800 76 N HA -0.185 4.552 4.740 -0.006 0.000 0.250 76 N C 0.545 176.120 175.510 0.108 0.000 1.078 76 N CA 1.529 54.614 53.050 0.058 0.000 0.804 76 N CB -1.518 37.053 38.487 0.140 0.000 1.135 76 N HN 0.784 nan 8.380 nan 0.000 0.565 77 G N -2.440 106.242 108.800 -0.197 0.000 3.189 77 G HA2 0.190 4.146 3.960 -0.006 0.000 0.225 77 G HA3 0.190 4.146 3.960 -0.006 0.000 0.225 77 G C 0.236 175.185 174.900 0.082 0.000 1.159 77 G CA 0.263 45.306 45.100 -0.094 0.000 0.763 77 G HN 0.434 nan 8.290 nan 0.000 0.549 78 W N -1.409 119.787 121.300 -0.173 0.000 4.141 78 W HA -0.269 4.388 4.660 -0.005 0.000 0.336 78 W C 0.259 176.965 176.519 0.312 0.000 1.258 78 W CA 0.185 57.588 57.345 0.096 0.000 0.747 78 W CB -2.829 26.689 29.460 0.096 0.000 2.338 78 W HN 0.395 nan 8.180 nan 0.000 1.410 79 Y N -2.394 118.087 120.300 0.302 0.000 3.491 79 Y HA -0.300 4.246 4.550 -0.006 0.000 0.215 79 Y C 0.874 177.081 175.900 0.511 0.000 1.219 79 Y CA 1.410 59.727 58.100 0.361 0.000 1.485 79 Y CB -1.993 36.645 38.460 0.296 0.000 1.450 79 Y HN 0.056 nan 8.280 nan 0.000 0.603 80 T N -0.328 114.551 114.554 0.543 0.000 2.876 80 T HA 0.349 4.695 4.350 -0.006 0.000 0.289 80 T C -0.414 174.506 174.700 0.366 0.000 1.014 80 T CA -1.044 61.346 62.100 0.483 0.000 0.986 80 T CB 1.573 70.693 68.868 0.420 0.000 1.021 80 T HN -0.094 nan 8.240 nan 0.000 0.458 81 D N 3.421 123.994 120.400 0.290 0.000 2.359 81 D HA 0.224 4.861 4.640 -0.006 0.000 0.250 81 D C 0.997 177.338 176.300 0.068 0.000 1.264 81 D CA 0.114 54.201 54.000 0.145 0.000 0.911 81 D CB 0.503 41.380 40.800 0.129 0.000 1.056 81 D HN 0.588 nan 8.370 nan 0.000 0.499 82 T N -0.023 114.487 114.554 -0.074 0.000 2.754 82 T HA 0.043 4.390 4.350 -0.006 0.000 0.286 82 T C 1.173 175.777 174.700 -0.160 0.000 0.997 82 T CA -0.542 61.432 62.100 -0.210 0.000 0.982 82 T CB 1.013 69.461 68.868 -0.700 0.000 1.027 82 T HN 0.114 nan 8.240 nan 0.000 0.529 83 Q N 0.020 119.770 119.800 -0.084 0.000 2.472 83 Q HA 0.028 4.365 4.340 -0.006 0.000 0.208 83 Q C 0.808 176.865 176.000 0.094 0.000 0.958 83 Q CA 0.768 56.592 55.803 0.035 0.000 0.932 83 Q CB -0.296 28.492 28.738 0.083 0.000 1.007 83 Q HN 1.009 nan 8.270 nan 0.000 0.508 84 Y N -3.178 117.162 120.300 0.067 0.000 2.681 84 Y HA 0.608 5.154 4.550 -0.006 0.000 0.267 84 Y C 0.987 177.014 175.900 0.212 0.000 1.166 84 Y CA -0.256 57.908 58.100 0.107 0.000 1.209 84 Y CB 0.222 38.725 38.460 0.072 0.000 1.161 84 Y HN 0.014 nan 8.280 nan 0.000 0.534 85 G N 0.310 109.108 108.800 -0.004 0.000 2.141 85 G HA2 -0.282 3.675 3.960 -0.006 0.000 0.242 85 G HA3 -0.282 3.675 3.960 -0.006 0.000 0.242 85 G C -0.434 174.356 174.900 -0.183 0.000 0.982 85 G CA -0.138 44.936 45.100 -0.043 0.000 0.662 85 G HN 0.379 nan 8.290 nan 0.000 0.527 86 F N 1.596 121.250 119.950 -0.493 0.000 2.332 86 F HA 0.386 4.910 4.527 -0.006 0.000 0.368 86 F C -0.013 175.413 175.800 -0.624 0.000 1.110 86 F CA -0.967 56.642 58.000 -0.651 0.000 1.087 86 F CB 1.341 39.824 39.000 -0.862 0.000 1.235 86 F HN -0.122 nan 8.300 nan 0.000 0.470 87 D N 4.175 124.359 120.400 -0.359 0.000 2.619 87 D HA 0.023 4.660 4.640 -0.006 0.000 0.224 87 D C 0.848 177.073 176.300 -0.125 0.000 1.133 87 D CA 0.213 54.110 54.000 -0.171 0.000 1.017 87 D CB -0.044 40.684 40.800 -0.120 0.000 1.077 87 D HN 0.476 nan 8.370 nan 0.000 0.503 88 Y N -0.318 120.010 120.300 0.046 0.000 2.293 88 Y HA -0.225 4.322 4.550 -0.006 0.000 0.291 88 Y C 2.112 178.097 175.900 0.141 0.000 1.137 88 Y CA 0.789 58.927 58.100 0.064 0.000 1.202 88 Y CB -0.490 38.025 38.460 0.091 0.000 0.990 88 Y HN 0.350 nan 8.280 nan 0.000 0.537 89 Y N 0.560 121.016 120.300 0.260 0.000 2.114 89 Y HA -0.260 4.286 4.550 -0.005 0.000 0.284 89 Y C 2.447 178.436 175.900 0.149 0.000 1.143 89 Y CA 2.281 60.519 58.100 0.229 0.000 1.135 89 Y CB -0.710 37.874 38.460 0.207 0.000 0.980 89 Y HN 0.009 nan 8.280 nan 0.000 0.499 90 T N 0.824 115.447 114.554 0.114 0.000 2.788 90 T HA -0.205 4.141 4.350 -0.006 0.000 0.268 90 T C 2.077 176.734 174.700 -0.072 0.000 1.044 90 T CA 1.421 63.515 62.100 -0.010 0.000 1.139 90 T CB -0.773 68.129 68.868 0.057 0.000 0.867 90 T HN 0.512 nan 8.240 nan 0.000 0.454 91 A N 0.884 123.682 122.820 -0.037 0.000 1.933 91 A HA 0.055 4.371 4.320 -0.006 0.000 0.218 91 A C 2.198 179.811 177.584 0.048 0.000 1.175 91 A CA 1.176 53.198 52.037 -0.024 0.000 0.628 91 A CB -0.541 18.400 19.000 -0.098 0.000 0.814 91 A HN 0.505 nan 8.150 nan 0.000 0.444 92 L N -1.991 119.265 121.223 0.056 0.000 2.357 92 L HA 0.143 4.479 4.340 -0.006 0.000 0.211 92 L C 2.810 179.655 176.870 -0.042 0.000 1.075 92 L CA 0.694 55.606 54.840 0.120 0.000 0.830 92 L CB -0.301 41.928 42.059 0.284 0.000 0.996 92 L HN 0.356 nan 8.230 nan 0.000 0.467 93 A N -0.310 122.351 122.820 -0.265 0.000 1.930 93 A HA -0.053 4.263 4.320 -0.006 0.000 0.215 93 A C 2.109 179.568 177.584 -0.209 0.000 1.176 93 A CA 1.112 52.931 52.037 -0.363 0.000 0.632 93 A CB 0.040 18.485 19.000 -0.925 0.000 0.819 93 A HN 0.264 nan 8.150 nan 0.000 0.445 94 E N -1.162 118.940 120.200 -0.163 0.000 2.378 94 E HA 0.011 4.358 4.350 -0.006 0.000 0.200 94 E C 1.856 178.425 176.600 -0.051 0.000 0.882 94 E CA 0.746 57.093 56.400 -0.088 0.000 1.061 94 E CB -0.520 29.142 29.700 -0.063 0.000 1.049 94 E HN 0.721 nan 8.360 nan 0.000 0.494 95 E N 1.054 121.234 120.200 -0.033 0.000 2.028 95 E HA -0.154 4.193 4.350 -0.006 0.000 0.191 95 E C 2.187 178.782 176.600 -0.009 0.000 0.988 95 E CA 0.727 57.122 56.400 -0.009 0.000 0.799 95 E CB 0.029 29.740 29.700 0.019 0.000 0.755 95 E HN 0.002 nan 8.360 nan 0.000 0.447 96 L N 1.209 122.455 121.223 0.039 0.000 2.012 96 L HA -0.095 4.241 4.340 -0.006 0.000 0.210 96 L C -1.047 175.844 176.870 0.035 0.000 1.073 96 L CA 1.965 56.827 54.840 0.037 0.000 0.748 96 L CB -1.084 41.091 42.059 0.193 0.000 0.891 96 L HN 0.114 nan 8.230 nan 0.000 0.431 97 P HA -0.184 nan 4.420 nan 0.000 0.216 97 P C 1.460 178.758 177.300 -0.003 0.000 1.150 97 P CA 1.500 64.658 63.100 0.095 0.000 0.837 97 P CB -0.024 31.691 31.700 0.026 0.000 0.786 98 Q N -0.865 118.904 119.800 -0.051 0.000 2.046 98 Q HA -0.100 4.236 4.340 -0.006 0.000 0.200 98 Q C 2.115 178.007 176.000 -0.181 0.000 0.975 98 Q CA 1.277 57.026 55.803 -0.091 0.000 0.836 98 Q CB -0.839 27.854 28.738 -0.075 0.000 0.896 98 Q HN 0.085 nan 8.270 nan 0.000 0.428 99 V N 1.231 121.001 119.914 -0.240 0.000 2.287 99 V HA -0.279 3.838 4.120 -0.006 0.000 0.248 99 V C 2.168 177.844 176.094 -0.698 0.000 1.053 99 V CA 1.717 63.727 62.300 -0.482 0.000 1.027 99 V CB -0.551 30.977 31.823 -0.491 0.000 0.646 99 V HN 0.356 nan 8.190 nan 0.000 0.447 100 L N -0.427 120.604 121.223 -0.319 0.000 2.141 100 L HA -0.149 4.188 4.340 -0.006 0.000 0.209 100 L C 2.545 179.409 176.870 -0.011 0.000 1.094 100 L CA 1.402 56.202 54.840 -0.068 0.000 0.763 100 L CB -0.583 41.608 42.059 0.221 0.000 0.908 100 L HN 0.277 nan 8.230 nan 0.000 0.437 101 K N 0.642 121.016 120.400 -0.044 0.000 2.103 101 K HA -0.165 4.152 4.320 -0.006 0.000 0.207 101 K C 2.212 178.771 176.600 -0.069 0.000 1.048 101 K CA 1.372 57.656 56.287 -0.007 0.000 0.930 101 K CB -0.073 32.413 32.500 -0.024 0.000 0.716 101 K HN 0.078 nan 8.250 nan 0.000 0.444 102 R N -0.952 119.416 120.500 -0.220 0.000 2.073 102 R HA -0.104 4.233 4.340 -0.006 0.000 0.234 102 R C 2.081 178.292 176.300 -0.148 0.000 1.134 102 R CA 1.704 57.668 56.100 -0.226 0.000 0.952 102 R CB -0.337 29.741 30.300 -0.371 0.000 0.850 102 R HN 0.212 nan 8.270 nan 0.000 0.433 103 F N -0.562 119.211 119.950 -0.295 0.000 2.163 103 F HA -0.021 4.503 4.527 -0.005 0.000 0.297 103 F C 0.876 176.331 175.800 -0.575 0.000 1.094 103 F CA 0.671 58.311 58.000 -0.601 0.000 1.290 103 F CB -0.231 38.067 39.000 -1.171 0.000 1.017 103 F HN -0.149 nan 8.300 nan 0.000 0.483 104 F N 0.229 120.314 119.950 0.225 0.000 2.449 104 F HA 0.413 4.937 4.527 -0.005 0.000 0.329 104 F C -1.860 174.016 175.800 0.127 0.000 1.245 104 F CA -3.054 55.061 58.000 0.193 0.000 1.193 104 F CB -0.126 39.045 39.000 0.285 0.000 1.425 104 F HN -0.201 nan 8.300 nan 0.000 0.544 105 P HA -0.115 nan 4.420 nan 0.000 0.221 105 P C 0.310 177.691 177.300 0.134 0.000 1.145 105 P CA 1.229 64.408 63.100 0.130 0.000 0.795 105 P CB 0.208 31.959 31.700 0.086 0.000 0.775 109 S N 1.635 117.303 115.700 -0.054 0.000 2.650 109 S HA 0.409 4.875 4.470 -0.006 0.000 0.240 109 S C 0.093 174.642 174.600 -0.085 0.000 1.007 109 S CA -0.537 57.624 58.200 -0.065 0.000 0.984 109 S CB -0.144 63.030 63.200 -0.043 0.000 0.910 109 S HN 0.575 nan 8.310 nan 0.000 0.509 110 K N 1.480 121.826 120.400 -0.090 0.000 2.183 110 K HA 0.394 4.710 4.320 -0.006 0.000 0.274 110 K C 0.854 177.385 176.600 -0.115 0.000 1.009 110 K CA -0.720 55.518 56.287 -0.083 0.000 0.888 110 K CB 1.374 33.842 32.500 -0.054 0.000 1.078 110 K HN 0.061 nan 8.250 nan 0.000 0.459 111 R N 2.592 123.035 120.500 -0.095 0.000 2.091 111 R HA -0.204 4.133 4.340 -0.006 0.000 0.238 111 R C 1.563 177.844 176.300 -0.032 0.000 1.136 111 R CA 2.173 58.218 56.100 -0.093 0.000 0.959 111 R CB 0.109 30.377 30.300 -0.054 0.000 0.856 111 R HN 0.799 nan 8.270 nan 0.000 0.437 112 E N 0.088 120.294 120.200 0.010 0.000 2.409 112 E HA -0.176 4.170 4.350 -0.006 0.000 0.198 112 E C 0.684 177.366 176.600 0.136 0.000 1.024 112 E CA 1.083 57.547 56.400 0.106 0.000 0.861 112 E CB 0.093 29.847 29.700 0.090 0.000 0.788 112 E HN 0.286 nan 8.360 nan 0.000 0.521 113 K N 0.530 120.872 120.400 -0.096 0.000 2.478 113 K HA 0.176 4.492 4.320 -0.006 0.000 0.205 113 K C -0.666 175.369 176.600 -0.942 0.000 1.033 113 K CA -0.052 56.036 56.287 -0.332 0.000 1.091 113 K CB 1.465 33.872 32.500 -0.155 0.000 0.844 113 K HN -0.074 nan 8.250 nan 0.000 0.507 114 T N 1.325 115.400 114.554 -0.798 0.000 2.786 114 T HA 0.524 4.871 4.350 -0.006 0.000 0.283 114 T C -0.902 173.630 174.700 -0.280 0.000 0.992 114 T CA -0.438 61.298 62.100 -0.607 0.000 0.954 114 T CB 0.535 69.195 68.868 -0.346 0.000 0.934 114 T HN -0.106 nan 8.240 nan 0.000 0.440 115 F N 1.978 122.185 119.950 0.430 0.000 2.620 115 F HA 0.793 5.316 4.527 -0.006 0.000 0.320 115 F C -0.236 175.842 175.800 0.462 0.000 1.069 115 F CA -1.727 56.552 58.000 0.466 0.000 0.953 115 F CB 1.396 40.553 39.000 0.262 0.000 1.322 115 F HN 0.400 nan 8.300 nan 0.000 0.479 116 I N 0.790 121.610 120.570 0.417 0.000 2.827 116 I HA 0.848 5.015 4.170 -0.006 0.000 0.298 116 I C -1.709 174.394 176.117 -0.022 0.000 1.235 116 I CA -0.547 60.788 61.300 0.059 0.000 1.021 116 I CB 1.891 39.546 38.000 -0.574 0.000 1.259 116 I HN 0.835 nan 8.210 nan 0.000 0.427 117 A N 4.178 126.935 122.820 -0.105 0.000 2.572 117 A HA 0.971 5.287 4.320 -0.006 0.000 0.295 117 A C -0.987 176.458 177.584 -0.232 0.000 1.072 117 A CA -0.117 51.737 52.037 -0.306 0.000 0.691 117 A CB 1.787 20.661 19.000 -0.210 0.000 1.291 117 A HN 1.063 nan 8.150 nan 0.000 0.404 118 G N 0.093 108.702 108.800 -0.319 0.000 2.673 118 G HA2 0.667 4.624 3.960 -0.006 0.000 0.292 118 G HA3 0.667 4.624 3.960 -0.006 0.000 0.292 118 G C -1.265 173.611 174.900 -0.041 0.000 1.450 118 G CA -0.388 44.690 45.100 -0.036 0.000 0.837 118 G HN 1.621 nan 8.290 nan 0.000 0.505 119 L N -0.341 120.923 121.223 0.069 0.000 2.334 119 L HA 0.910 5.246 4.340 -0.006 0.000 0.273 119 L C 0.452 177.021 176.870 -0.502 0.000 1.013 119 L CA -0.657 53.944 54.840 -0.398 0.000 0.816 119 L CB 0.431 41.886 42.059 -1.006 0.000 1.278 119 L HN 1.421 nan 8.230 nan 0.000 0.431 123 G N 0.566 109.235 108.800 -0.219 0.000 2.394 123 G HA2 -0.074 3.883 3.960 -0.006 0.000 0.215 123 G HA3 -0.074 3.883 3.960 -0.006 0.000 0.215 123 G C 1.449 176.176 174.900 -0.287 0.000 1.165 123 G CA 1.602 46.489 45.100 -0.355 0.000 0.784 123 G HN 0.416 nan 8.290 nan 0.000 0.535 124 Y N 1.908 122.122 120.300 -0.143 0.000 2.114 124 Y HA -0.045 4.501 4.550 -0.006 0.000 0.284 124 Y C 2.751 178.722 175.900 0.119 0.000 1.143 124 Y CA 1.855 60.004 58.100 0.082 0.000 1.135 124 Y CB -0.612 38.097 38.460 0.416 0.000 0.980 124 Y HN 0.109 nan 8.280 nan 0.000 0.499 125 G N -0.584 108.226 108.800 0.017 0.000 2.440 125 G HA2 -0.367 3.590 3.960 -0.006 0.000 0.218 125 G HA3 -0.367 3.590 3.960 -0.006 0.000 0.218 125 G C 1.956 176.639 174.900 -0.363 0.000 1.154 125 G CA 1.134 46.087 45.100 -0.246 0.000 0.767 125 G HN 0.637 nan 8.290 nan 0.000 0.552 126 C N -0.116 118.961 119.300 -0.370 0.000 2.413 126 C HA -0.031 4.425 4.460 -0.006 0.000 0.278 126 C C 2.604 177.547 174.990 -0.078 0.000 1.224 126 C CA 1.240 60.092 59.018 -0.278 0.000 1.732 126 C CB -1.321 26.266 27.740 -0.255 0.000 2.050 126 C HN 0.450 nan 8.230 nan 0.000 0.463 127 F N 0.859 120.634 119.950 -0.292 0.000 2.171 127 F HA -0.110 4.413 4.527 -0.006 0.000 0.300 127 F C 2.599 178.253 175.800 -0.243 0.000 1.090 127 F CA 1.570 59.423 58.000 -0.245 0.000 1.293 127 F CB -0.385 38.492 39.000 -0.205 0.000 1.013 127 F HN 0.346 nan 8.300 nan 0.000 0.486 128 K N 0.804 121.128 120.400 -0.126 0.000 2.009 128 K HA -0.231 4.086 4.320 -0.006 0.000 0.210 128 K C 1.928 178.527 176.600 -0.001 0.000 1.049 128 K CA 1.491 57.689 56.287 -0.147 0.000 0.929 128 K CB -0.278 32.065 32.500 -0.261 0.000 0.714 128 K HN 0.107 nan 8.250 nan 0.000 0.440 129 L N 1.057 122.289 121.223 0.014 0.000 2.046 129 L HA -0.138 4.198 4.340 -0.006 0.000 0.208 129 L C 2.537 179.440 176.870 0.055 0.000 1.077 129 L CA 2.024 56.913 54.840 0.081 0.000 0.747 129 L CB -0.858 41.143 42.059 -0.097 0.000 0.896 129 L HN 0.328 nan 8.230 nan 0.000 0.432 130 A N -0.754 121.997 122.820 -0.114 0.000 1.877 130 A HA -0.175 4.142 4.320 -0.006 0.000 0.216 130 A C 2.298 179.917 177.584 0.059 0.000 1.186 130 A CA 1.753 53.782 52.037 -0.013 0.000 0.620 130 A CB -0.823 18.089 19.000 -0.148 0.000 0.822 130 A HN 0.385 nan 8.150 nan 0.000 0.443 131 L N -0.238 120.972 121.223 -0.021 0.000 2.093 131 L HA -0.139 4.197 4.340 -0.006 0.000 0.208 131 L C 2.952 179.851 176.870 0.047 0.000 1.085 131 L CA 1.769 56.602 54.840 -0.012 0.000 0.755 131 L CB -0.673 41.319 42.059 -0.111 0.000 0.904 131 L HN 0.676 nan 8.230 nan 0.000 0.435 132 T N -4.924 109.671 114.554 0.069 0.000 2.937 132 T HA -0.100 4.247 4.350 -0.006 0.000 0.260 132 T C 1.819 176.598 174.700 0.132 0.000 1.051 132 T CA 1.137 63.289 62.100 0.086 0.000 1.141 132 T CB -0.494 68.424 68.868 0.083 0.000 0.879 132 T HN 0.400 nan 8.240 nan 0.000 0.459 133 T N -0.458 114.203 114.554 0.179 0.000 3.009 133 T HA 0.093 4.440 4.350 -0.006 0.000 0.258 133 T C 1.081 175.834 174.700 0.089 0.000 1.063 133 T CA 0.452 62.641 62.100 0.148 0.000 1.139 133 T CB -0.516 68.460 68.868 0.179 0.000 0.890 133 T HN 0.372 nan 8.240 nan 0.000 0.471 134 N N 1.331 120.102 118.700 0.117 0.000 2.714 134 N HA -0.163 4.573 4.740 -0.006 0.000 0.250 134 N C 0.368 175.886 175.510 0.014 0.000 1.117 134 N CA 0.793 53.889 53.050 0.077 0.000 0.719 134 N CB -0.913 37.601 38.487 0.045 0.000 1.081 134 N HN 0.621 nan 8.380 nan 0.000 0.557 135 R N -0.986 119.490 120.500 -0.041 0.000 2.397 135 R HA 0.224 4.561 4.340 -0.006 0.000 0.241 135 R C -0.184 175.812 176.300 -0.507 0.000 0.914 135 R CA 0.235 56.153 56.100 -0.304 0.000 1.071 135 R CB 0.380 30.408 30.300 -0.452 0.000 1.116 135 R HN 0.020 nan 8.270 nan 0.000 0.524 136 F N -0.532 119.422 119.950 0.006 0.000 2.522 136 F HA 0.177 4.701 4.527 -0.006 0.000 0.324 136 F C 1.456 177.302 175.800 0.077 0.000 1.077 136 F CA -0.773 57.257 58.000 0.050 0.000 0.944 136 F CB 1.944 40.988 39.000 0.073 0.000 1.175 136 F HN -0.171 nan 8.300 nan 0.000 0.468 137 S N -0.460 115.442 115.700 0.337 0.000 2.483 137 S HA 0.199 4.666 4.470 -0.006 0.000 0.221 137 S C 0.113 174.745 174.600 0.054 0.000 1.030 137 S CA 0.259 58.583 58.200 0.207 0.000 0.925 137 S CB -0.158 63.211 63.200 0.282 0.000 0.795 137 S HN 0.601 nan 8.310 nan 0.000 0.511 138 H N 0.552 119.892 119.070 0.449 0.000 2.771 138 H HA 0.726 5.279 4.556 -0.005 0.000 0.361 138 H C -1.207 174.367 175.328 0.410 0.000 1.108 138 H CA -0.488 55.804 56.048 0.406 0.000 1.201 138 H CB 2.084 32.052 29.762 0.343 0.000 1.681 138 H HN 0.373 nan 8.280 nan 0.000 0.534 139 A N 1.817 124.836 122.820 0.331 0.000 2.408 139 A HA 0.716 5.032 4.320 -0.006 0.000 0.295 139 A C -1.111 176.463 177.584 -0.016 0.000 1.040 139 A CA -0.436 51.648 52.037 0.078 0.000 0.707 139 A CB 1.381 20.348 19.000 -0.055 0.000 1.235 139 A HN 0.731 nan 8.150 nan 0.000 0.418 140 A N 1.261 123.823 122.820 -0.431 0.000 2.355 140 A HA 0.847 5.163 4.320 -0.006 0.000 0.317 140 A C -0.130 177.047 177.584 -0.679 0.000 1.094 140 A CA -0.233 51.404 52.037 -0.665 0.000 0.764 140 A CB 1.386 19.218 19.000 -1.946 0.000 1.230 140 A HN 1.666 nan 8.150 nan 0.000 0.448 141 S N 1.473 116.860 115.700 -0.522 0.000 2.478 141 S HA 0.770 5.236 4.470 -0.006 0.000 0.312 141 S C -1.433 172.914 174.600 -0.423 0.000 1.094 141 S CA -0.414 57.364 58.200 -0.702 0.000 1.081 141 S CB 0.042 62.656 63.200 -0.977 0.000 1.007 141 S HN 0.446 nan 8.310 nan 0.000 0.475 142 F N 2.711 122.667 119.950 0.011 0.000 2.375 142 F HA 0.445 4.969 4.527 -0.005 0.000 0.361 142 F C 1.141 176.889 175.800 -0.087 0.000 1.117 142 F CA -1.014 57.089 58.000 0.172 0.000 1.037 142 F CB 1.025 40.143 39.000 0.198 0.000 1.192 142 F HN 0.623 nan 8.300 nan 0.000 0.452 143 S N 0.917 116.779 115.700 0.270 0.000 3.559 143 S HA -0.153 4.314 4.470 -0.006 0.000 0.369 143 S C 0.687 175.211 174.600 -0.127 0.000 0.987 143 S CA 0.308 58.544 58.200 0.059 0.000 1.187 143 S CB -1.500 61.856 63.200 0.259 0.000 0.914 143 S HN 1.189 nan 8.310 nan 0.000 0.480 144 G N 0.272 108.960 108.800 -0.187 0.000 2.483 144 G HA2 0.498 4.455 3.960 -0.006 0.000 0.248 144 G HA3 0.498 4.455 3.960 -0.006 0.000 0.248 144 G C 0.373 175.150 174.900 -0.206 0.000 1.248 144 G CA -0.195 44.761 45.100 -0.239 0.000 0.838 144 G HN 1.060 nan 8.290 nan 0.000 0.566 145 A N 2.520 125.275 122.820 -0.110 0.000 3.048 145 A HA 0.336 4.653 4.320 -0.006 0.000 0.264 145 A C 1.356 178.806 177.584 -0.223 0.000 1.796 145 A CA -0.370 51.553 52.037 -0.191 0.000 1.445 145 A CB -0.450 18.626 19.000 0.127 0.000 1.074 145 A HN 0.639 nan 8.150 nan 0.000 0.621 146 L N 0.104 121.178 121.223 -0.249 0.000 2.554 146 L HA 0.131 4.468 4.340 -0.006 0.000 0.226 146 L C 1.013 177.842 176.870 -0.068 0.000 1.137 146 L CA 0.549 55.333 54.840 -0.094 0.000 0.863 146 L CB 0.016 41.972 42.059 -0.171 0.000 0.985 146 L HN 0.587 nan 8.230 nan 0.000 0.451 147 S N -1.497 113.980 115.700 -0.372 0.000 2.535 147 S HA 0.431 4.898 4.470 -0.006 0.000 0.272 147 S C -0.642 173.365 174.600 -0.990 0.000 1.149 147 S CA -0.563 57.384 58.200 -0.422 0.000 0.888 147 S CB 0.957 64.081 63.200 -0.126 0.000 1.110 147 S HN 0.060 nan 8.310 nan 0.000 0.463 148 F N 2.422 121.538 119.950 -1.390 0.000 2.647 148 F HA 0.342 4.865 4.527 -0.006 0.000 0.300 148 F C 1.948 177.437 175.800 -0.518 0.000 1.106 148 F CA -0.361 57.030 58.000 -1.015 0.000 1.313 148 F CB 0.517 38.632 39.000 -1.474 0.000 1.007 148 F HN 0.582 nan 8.300 nan 0.000 0.536 149 Q N 1.739 121.450 119.800 -0.148 0.000 2.119 149 Q HA -0.137 4.200 4.340 -0.006 0.000 0.201 149 Q C 1.469 177.469 176.000 -0.000 0.000 0.972 149 Q CA 1.945 57.785 55.803 0.061 0.000 0.847 149 Q CB -0.055 28.766 28.738 0.138 0.000 0.903 149 Q HN 0.370 nan 8.270 nan 0.000 0.433 150 N N -1.371 117.316 118.700 -0.022 0.000 2.197 150 N HA 0.086 4.823 4.740 -0.006 0.000 0.228 150 N C -1.097 174.440 175.510 0.046 0.000 1.212 150 N CA -0.278 52.768 53.050 -0.007 0.000 0.883 150 N CB 0.191 38.670 38.487 -0.014 0.000 1.107 150 N HN 0.120 nan 8.380 nan 0.000 0.519 151 F N 0.710 120.573 119.950 -0.145 0.000 2.547 151 F HA 0.650 5.173 4.527 -0.005 0.000 0.316 151 F C -1.070 174.670 175.800 -0.101 0.000 1.121 151 F CA -0.894 57.031 58.000 -0.124 0.000 0.911 151 F CB 2.221 41.119 39.000 -0.169 0.000 1.179 151 F HN -0.110 nan 8.300 nan 0.000 0.443 152 S N 6.924 122.025 115.700 -0.999 0.000 2.478 152 S HA 0.454 4.921 4.470 -0.006 0.000 0.312 152 S C -2.045 171.873 174.600 -1.137 0.000 1.094 152 S CA -1.706 55.997 58.200 -0.828 0.000 1.081 152 S CB 1.634 64.543 63.200 -0.485 0.000 1.007 152 S HN 0.508 nan 8.310 nan 0.000 0.475 153 P HA -0.122 nan 4.420 nan 0.000 0.222 153 P C 1.131 178.250 177.300 -0.302 0.000 1.147 153 P CA 0.784 63.576 63.100 -0.513 0.000 0.790 153 P CB 0.024 31.356 31.700 -0.614 0.000 0.780 154 E N 0.351 120.361 120.200 -0.317 0.000 2.268 154 E HA -0.126 4.221 4.350 -0.006 0.000 0.195 154 E C 1.660 178.145 176.600 -0.191 0.000 0.995 154 E CA 1.327 57.622 56.400 -0.176 0.000 0.836 154 E CB -0.755 28.856 29.700 -0.148 0.000 0.763 154 E HN 0.274 nan 8.360 nan 0.000 0.491 155 S N 0.161 115.683 115.700 -0.297 0.000 2.447 155 S HA -0.101 4.365 4.470 -0.006 0.000 0.233 155 S C 1.612 176.099 174.600 -0.188 0.000 1.006 155 S CA 0.692 58.752 58.200 -0.234 0.000 0.957 155 S CB 0.102 63.131 63.200 -0.284 0.000 0.773 155 S HN 0.204 nan 8.310 nan 0.000 0.507 156 Q N 0.757 120.429 119.800 -0.214 0.000 2.139 156 Q HA 0.278 4.615 4.340 -0.006 0.000 0.219 156 Q C -0.171 175.756 176.000 -0.122 0.000 0.805 156 Q CA -0.074 55.588 55.803 -0.235 0.000 1.024 156 Q CB 0.120 28.562 28.738 -0.493 0.000 1.163 156 Q HN 0.598 nan 8.270 nan 0.000 0.485 157 N N 0.826 119.483 118.700 -0.072 0.000 2.740 157 N HA -0.193 4.543 4.740 -0.006 0.000 0.248 157 N C -1.399 174.136 175.510 0.042 0.000 1.062 157 N CA 0.377 53.418 53.050 -0.015 0.000 0.704 157 N CB -1.339 37.134 38.487 -0.024 0.000 0.968 157 N HN 0.291 nan 8.380 nan 0.000 0.547 158 L N 0.232 121.526 121.223 0.119 0.000 2.265 158 L HA 0.589 4.926 4.340 -0.006 0.000 0.289 158 L C 1.595 178.724 176.870 0.431 0.000 1.033 158 L CA 0.284 55.282 54.840 0.263 0.000 0.814 158 L CB 1.054 43.361 42.059 0.414 0.000 1.203 158 L HN 0.455 nan 8.230 nan 0.000 0.423 159 G N 3.503 112.364 108.800 0.101 0.000 2.547 159 G HA2 -0.209 3.747 3.960 -0.006 0.000 0.271 159 G HA3 -0.209 3.747 3.960 -0.006 0.000 0.271 159 G C -0.291 174.646 174.900 0.063 0.000 1.209 159 G CA -0.028 44.968 45.100 -0.172 0.000 0.959 159 G HN 1.103 nan 8.290 nan 0.000 0.563 160 S N -1.667 114.119 115.700 0.145 0.000 2.578 160 S HA 0.669 5.136 4.470 -0.006 0.000 0.272 160 S C -2.150 172.613 174.600 0.272 0.000 1.145 160 S CA 0.104 58.406 58.200 0.170 0.000 0.835 160 S CB 1.684 64.912 63.200 0.047 0.000 1.104 160 S HN 0.508 nan 8.310 nan 0.000 0.458 161 P HA -0.060 nan 4.420 nan 0.000 0.215 161 P C 1.684 179.058 177.300 0.124 0.000 1.157 161 P CA 2.466 65.668 63.100 0.171 0.000 0.874 161 P CB -0.197 31.552 31.700 0.082 0.000 0.790 162 A N -1.495 121.365 122.820 0.068 0.000 1.933 162 A HA -0.236 4.081 4.320 -0.006 0.000 0.218 162 A C 2.310 179.882 177.584 -0.021 0.000 1.175 162 A CA 1.593 53.642 52.037 0.020 0.000 0.628 162 A CB -1.895 17.106 19.000 0.000 0.000 0.814 162 A HN 0.211 nan 8.150 nan 0.000 0.444 163 Y N -1.097 119.100 120.300 -0.172 0.000 2.145 163 Y HA -0.237 4.310 4.550 -0.006 0.000 0.286 163 Y C 2.077 177.745 175.900 -0.387 0.000 1.145 163 Y CA 1.869 59.764 58.100 -0.341 0.000 1.148 163 Y CB -0.507 37.657 38.460 -0.492 0.000 0.981 163 Y HN 0.429 nan 8.280 nan 0.000 0.507 164 W N 0.613 121.841 121.300 -0.120 0.000 2.388 164 W HA -0.070 4.587 4.660 -0.006 0.000 0.294 164 W C 2.543 178.912 176.519 -0.249 0.000 1.212 164 W CA 1.258 58.444 57.345 -0.265 0.000 1.271 164 W CB -0.271 29.104 29.460 -0.142 0.000 1.126 164 W HN -0.133 nan 8.180 nan 0.000 0.535 165 R N -0.028 120.494 120.500 0.037 0.000 2.096 165 R HA -0.083 4.254 4.340 -0.006 0.000 0.235 165 R C 2.508 178.779 176.300 -0.048 0.000 1.127 165 R CA 1.312 57.417 56.100 0.008 0.000 0.968 165 R CB -1.114 29.201 30.300 0.026 0.000 0.861 165 R HN 0.296 nan 8.270 nan 0.000 0.440 166 G N 0.386 109.122 108.800 -0.107 0.000 2.442 166 G HA2 -0.218 3.739 3.960 -0.006 0.000 0.219 166 G HA3 -0.218 3.739 3.960 -0.006 0.000 0.219 166 G C 1.398 176.277 174.900 -0.036 0.000 1.141 166 G CA 0.856 45.953 45.100 -0.005 0.000 0.763 166 G HN 0.143 nan 8.290 nan 0.000 0.554 167 V N -0.616 119.080 119.914 -0.363 0.000 2.331 167 V HA 0.139 4.256 4.120 -0.006 0.000 0.242 167 V C 1.970 177.672 176.094 -0.652 0.000 1.034 167 V CA 1.180 63.111 62.300 -0.614 0.000 1.027 167 V CB -0.403 30.703 31.823 -1.195 0.000 0.667 167 V HN 0.285 nan 8.190 nan 0.000 0.457 168 F N -0.078 119.669 119.950 -0.338 0.000 2.706 168 F HA 0.608 5.131 4.527 -0.006 0.000 0.308 168 F C 1.449 177.017 175.800 -0.386 0.000 1.095 168 F CA 0.158 57.749 58.000 -0.680 0.000 1.244 168 F CB -0.228 38.413 39.000 -0.599 0.000 1.063 168 F HN 0.274 nan 8.300 nan 0.000 0.582 169 G N 0.760 109.558 108.800 -0.003 0.000 2.645 169 G HA2 -0.226 3.731 3.960 -0.006 0.000 0.246 169 G HA3 -0.226 3.731 3.960 -0.006 0.000 0.246 169 G C -0.373 174.562 174.900 0.057 0.000 1.322 169 G CA -0.761 44.373 45.100 0.057 0.000 0.898 169 G HN 0.074 nan 8.290 nan 0.000 0.573 170 E N 0.346 120.582 120.200 0.060 0.000 2.259 170 E HA 0.410 4.756 4.350 -0.006 0.000 0.281 170 E C 0.213 176.843 176.600 0.050 0.000 1.037 170 E CA -0.216 56.210 56.400 0.043 0.000 0.854 170 E CB 1.125 30.846 29.700 0.036 0.000 1.051 170 E HN 0.386 nan 8.360 nan 0.000 0.409 171 I N 2.849 123.436 120.570 0.028 0.000 2.382 171 I HA 0.169 4.335 4.170 -0.006 0.000 0.286 171 I C 1.483 177.613 176.117 0.022 0.000 1.002 171 I CA -0.195 61.127 61.300 0.036 0.000 1.135 171 I CB 1.101 39.124 38.000 0.038 0.000 1.288 171 I HN 0.536 nan 8.210 nan 0.000 0.448 172 R N 4.590 125.105 120.500 0.026 0.000 2.057 172 R HA 0.017 4.354 4.340 -0.006 0.000 0.224 172 R C 0.370 176.684 176.300 0.024 0.000 1.136 172 R CA 1.191 57.301 56.100 0.016 0.000 0.968 172 R CB -0.336 29.971 30.300 0.012 0.000 0.863 172 R HN 0.691 nan 8.270 nan 0.000 0.433 173 D N -1.962 118.458 120.400 0.034 0.000 2.686 173 D HA 0.162 4.799 4.640 -0.006 0.000 0.249 173 D C 0.441 176.788 176.300 0.079 0.000 1.260 173 D CA -0.732 53.300 54.000 0.053 0.000 0.910 173 D CB 0.416 41.231 40.800 0.024 0.000 1.323 173 D HN 0.324 nan 8.370 nan 0.000 0.561 174 W N 3.503 124.776 121.300 -0.043 0.000 2.333 174 W HA -0.219 4.437 4.660 -0.006 0.000 0.316 174 W C 0.799 177.316 176.519 -0.005 0.000 1.215 174 W CA 1.641 58.961 57.345 -0.042 0.000 1.278 174 W CB -0.322 29.115 29.460 -0.038 0.000 1.154 174 W HN 0.364 nan 8.180 nan 0.000 0.486 175 T N 0.415 114.975 114.554 0.010 0.000 2.788 175 T HA -0.206 4.141 4.350 -0.006 0.000 0.268 175 T C 1.650 176.249 174.700 -0.169 0.000 1.044 175 T CA 2.651 64.697 62.100 -0.090 0.000 1.139 175 T CB -0.582 68.321 68.868 0.058 0.000 0.867 175 T HN 0.333 nan 8.240 nan 0.000 0.454 176 T N 0.390 114.875 114.554 -0.115 0.000 3.100 176 T HA 0.131 4.478 4.350 -0.006 0.000 0.253 176 T C 1.159 175.776 174.700 -0.139 0.000 1.118 176 T CA 0.156 62.194 62.100 -0.103 0.000 1.058 176 T CB -0.316 68.520 68.868 -0.053 0.000 0.953 176 T HN 0.385 nan 8.240 nan 0.000 0.515 177 S N 2.420 117.999 115.700 -0.202 0.000 2.593 177 S HA 0.247 4.714 4.470 -0.006 0.000 0.269 177 S C -1.417 173.021 174.600 -0.270 0.000 1.334 177 S CA -1.114 56.970 58.200 -0.194 0.000 1.015 177 S CB 1.029 64.124 63.200 -0.173 0.000 0.912 177 S HN 0.081 nan 8.310 nan 0.000 0.541 178 P HA -0.035 nan 4.420 nan 0.000 0.228 178 P C 0.372 177.400 177.300 -0.453 0.000 1.151 178 P CA 1.062 63.938 63.100 -0.374 0.000 0.770 178 P CB -0.258 31.176 31.700 -0.444 0.000 0.786 179 Y N 0.296 120.419 120.300 -0.294 0.000 2.517 179 Y HA 0.031 4.577 4.550 -0.006 0.000 0.281 179 Y C 1.794 177.457 175.900 -0.395 0.000 1.125 179 Y CA 0.110 58.069 58.100 -0.235 0.000 1.283 179 Y CB -0.674 37.656 38.460 -0.217 0.000 1.042 179 Y HN -0.044 nan 8.280 nan 0.000 0.547 180 S N 0.349 115.648 115.700 -0.667 0.000 2.579 180 S HA 0.052 4.518 4.470 -0.006 0.000 0.275 180 S C 1.186 175.787 174.600 0.003 0.000 1.345 180 S CA -0.522 57.394 58.200 -0.475 0.000 1.031 180 S CB 0.803 63.615 63.200 -0.645 0.000 0.892 180 S HN 0.380 nan 8.310 nan 0.000 0.529 181 L N 1.050 122.400 121.223 0.213 0.000 2.083 181 L HA -0.131 4.205 4.340 -0.006 0.000 0.209 181 L C 2.646 179.485 176.870 -0.052 0.000 1.083 181 L CA 1.553 56.443 54.840 0.084 0.000 0.752 181 L CB -0.777 41.368 42.059 0.144 0.000 0.899 181 L HN 0.699 nan 8.230 nan 0.000 0.433 182 E N -0.126 120.052 120.200 -0.038 0.000 2.085 182 E HA -0.177 4.170 4.350 -0.006 0.000 0.194 182 E C 2.351 178.906 176.600 -0.075 0.000 0.994 182 E CA 1.581 57.941 56.400 -0.066 0.000 0.801 182 E CB -0.170 29.510 29.700 -0.034 0.000 0.743 182 E HN 0.275 nan 8.360 nan 0.000 0.453 183 S N 0.134 115.772 115.700 -0.104 0.000 2.371 183 S HA -0.010 4.456 4.470 -0.006 0.000 0.224 183 S C 1.885 176.428 174.600 -0.095 0.000 1.029 183 S CA 0.605 58.739 58.200 -0.109 0.000 0.978 183 S CB -0.130 62.971 63.200 -0.165 0.000 0.833 183 S HN 0.137 nan 8.310 nan 0.000 0.466 184 L N 1.310 122.474 121.223 -0.099 0.000 2.201 184 L HA -0.039 4.298 4.340 -0.006 0.000 0.212 184 L C 2.611 179.438 176.870 -0.073 0.000 1.105 184 L CA 0.861 55.647 54.840 -0.091 0.000 0.775 184 L CB -0.581 41.426 42.059 -0.087 0.000 0.913 184 L HN 0.297 nan 8.230 nan 0.000 0.440 185 A N 0.122 122.883 122.820 -0.098 0.000 2.076 185 A HA -0.217 4.100 4.320 -0.006 0.000 0.220 185 A C 2.249 179.903 177.584 0.117 0.000 1.160 185 A CA 1.432 53.420 52.037 -0.082 0.000 0.653 185 A CB -0.358 18.479 19.000 -0.271 0.000 0.801 185 A HN 0.359 nan 8.150 nan 0.000 0.455 186 K N -0.098 120.333 120.400 0.051 0.000 2.281 186 K HA -0.125 4.191 4.320 -0.006 0.000 0.203 186 K C 1.419 178.048 176.600 0.048 0.000 1.046 186 K CA 1.411 57.730 56.287 0.053 0.000 0.938 186 K CB -0.103 32.400 32.500 0.006 0.000 0.737 186 K HN 0.480 nan 8.250 nan 0.000 0.458 187 K N 0.450 120.872 120.400 0.037 0.000 2.426 187 K HA 0.043 4.360 4.320 -0.006 0.000 0.193 187 K C 0.682 177.320 176.600 0.064 0.000 1.028 187 K CA -0.004 56.303 56.287 0.033 0.000 1.047 187 K CB 0.518 33.024 32.500 0.010 0.000 0.821 187 K HN -0.092 nan 8.250 nan 0.000 0.513 188 S N 1.937 117.708 115.700 0.120 0.000 2.541 188 S HA 0.039 4.505 4.470 -0.006 0.000 0.283 188 S C 0.381 175.044 174.600 0.106 0.000 1.196 188 S CA -0.833 57.464 58.200 0.163 0.000 1.062 188 S CB 1.028 64.428 63.200 0.333 0.000 1.009 188 S HN 0.264 nan 8.310 nan 0.000 0.502 189 D N 2.833 123.268 120.400 0.057 0.000 2.349 189 D HA 0.041 4.678 4.640 -0.006 0.000 0.224 189 D C 0.449 176.702 176.300 -0.078 0.000 1.029 189 D CA 0.135 54.129 54.000 -0.010 0.000 0.879 189 D CB -0.342 40.454 40.800 -0.006 0.000 0.906 189 D HN 0.762 nan 8.370 nan 0.000 0.528 190 K N -0.974 119.379 120.400 -0.079 0.000 3.472 190 K HA -0.224 4.093 4.320 -0.006 0.000 0.315 190 K C 0.347 176.882 176.600 -0.109 0.000 1.320 190 K CA 1.121 57.238 56.287 -0.283 0.000 0.962 190 K CB -1.419 30.716 32.500 -0.609 0.000 1.251 190 K HN 0.283 nan 8.250 nan 0.000 0.443 191 K N 1.163 121.545 120.400 -0.030 0.000 2.446 191 K HA 0.076 4.393 4.320 -0.006 0.000 0.203 191 K C -0.150 176.453 176.600 0.005 0.000 1.027 191 K CA 0.252 56.527 56.287 -0.019 0.000 1.166 191 K CB 0.671 33.161 32.500 -0.017 0.000 0.869 191 K HN 0.080 nan 8.250 nan 0.000 0.504 192 T N 1.553 116.128 114.554 0.035 0.000 2.794 192 T HA 0.212 4.559 4.350 -0.006 0.000 0.280 192 T C -0.214 174.488 174.700 0.002 0.000 0.987 192 T CA -0.668 61.450 62.100 0.029 0.000 0.993 192 T CB 1.525 70.430 68.868 0.062 0.000 0.939 192 T HN -0.021 nan 8.240 nan 0.000 0.449 193 K N 3.278 123.644 120.400 -0.057 0.000 2.383 193 K HA 0.297 4.614 4.320 -0.006 0.000 0.286 193 K C -0.386 176.256 176.600 0.070 0.000 1.051 193 K CA -0.179 56.110 56.287 0.003 0.000 0.974 193 K CB 0.457 32.928 32.500 -0.048 0.000 0.968 193 K HN 0.449 nan 8.250 nan 0.000 0.475 194 L N 3.401 124.645 121.223 0.035 0.000 2.307 194 L HA 0.429 4.766 4.340 -0.006 0.000 0.282 194 L C -0.654 176.353 176.870 0.229 0.000 1.051 194 L CA -0.834 53.962 54.840 -0.074 0.000 0.804 194 L CB 0.750 42.550 42.059 -0.432 0.000 1.197 194 L HN 0.648 nan 8.230 nan 0.000 0.431 195 W N 3.543 124.931 121.300 0.147 0.000 2.839 195 W HA 0.694 5.351 4.660 -0.005 0.000 0.334 195 W C -1.083 175.577 176.519 0.235 0.000 1.064 195 W CA -0.390 57.077 57.345 0.203 0.000 1.236 195 W CB 1.766 31.328 29.460 0.171 0.000 1.405 195 W HN 0.523 nan 8.180 nan 0.000 0.478 196 A N 4.835 127.674 122.820 0.031 0.000 2.486 196 A HA 0.734 5.051 4.320 -0.006 0.000 0.300 196 A C -2.470 175.094 177.584 -0.033 0.000 1.048 196 A CA -0.594 51.507 52.037 0.107 0.000 0.696 196 A CB 0.966 20.046 19.000 0.133 0.000 1.278 196 A HN 0.787 nan 8.150 nan 0.000 0.405 197 W N 1.574 122.906 121.300 0.054 0.000 2.844 197 W HA 0.647 5.305 4.660 -0.004 0.000 0.340 197 W C -1.133 175.541 176.519 0.258 0.000 1.093 197 W CA -0.475 56.937 57.345 0.113 0.000 1.212 197 W CB 1.958 31.563 29.460 0.242 0.000 1.422 197 W HN 0.968 nan 8.180 nan 0.000 0.515 198 C N 4.439 123.260 119.300 -0.799 0.000 2.880 198 C HA 0.797 5.253 4.460 -0.006 0.000 0.320 198 C C 0.611 174.594 174.990 -1.679 0.000 1.176 198 C CA -0.233 58.218 59.018 -0.944 0.000 1.390 198 C CB 0.479 28.123 27.740 -0.161 0.000 1.846 198 C HN 0.984 nan 8.230 nan 0.000 0.478 199 G N 2.838 110.688 108.800 -1.583 0.000 2.442 199 G HA2 0.284 4.241 3.960 -0.006 0.000 0.249 199 G HA3 0.284 4.241 3.960 -0.006 0.000 0.249 199 G C 0.468 174.929 174.900 -0.733 0.000 1.263 199 G CA -0.023 44.513 45.100 -0.941 0.000 0.846 199 G HN 0.931 nan 8.290 nan 0.000 0.555 200 E N 0.970 120.727 120.200 -0.738 0.000 2.338 200 E HA -0.112 4.234 4.350 -0.006 0.000 0.197 200 E C 1.535 177.737 176.600 -0.663 0.000 1.007 200 E CA 0.822 56.571 56.400 -1.086 0.000 0.849 200 E CB 0.222 29.498 29.700 -0.707 0.000 0.774 200 E HN 0.499 nan 8.360 nan 0.000 0.506 201 Q N 0.382 119.951 119.800 -0.385 0.000 2.220 201 Q HA 0.090 4.426 4.340 -0.006 0.000 0.205 201 Q C -0.492 175.428 176.000 -0.133 0.000 0.865 201 Q CA 0.059 55.742 55.803 -0.199 0.000 0.960 201 Q CB 0.623 29.283 28.738 -0.130 0.000 1.097 201 Q HN 0.060 nan 8.270 nan 0.000 0.493 202 D N -0.537 119.742 120.400 -0.201 0.000 2.302 202 D HA -0.006 4.631 4.640 -0.006 0.000 0.248 202 D C 0.646 176.872 176.300 -0.124 0.000 1.094 202 D CA -0.365 53.523 54.000 -0.186 0.000 0.897 202 D CB 0.746 41.397 40.800 -0.248 0.000 1.200 202 D HN 0.149 nan 8.370 nan 0.000 0.429 203 F N 2.003 121.938 119.950 -0.025 0.000 2.333 203 F HA -0.016 4.507 4.527 -0.006 0.000 0.300 203 F C 1.506 177.210 175.800 -0.161 0.000 1.083 203 F CA 0.428 58.407 58.000 -0.034 0.000 1.395 203 F CB -0.490 38.523 39.000 0.021 0.000 1.056 203 F HN 0.213 nan 8.300 nan 0.000 0.529 204 L N -0.865 120.057 121.223 -0.501 0.000 2.611 204 L HA 0.026 4.362 4.340 -0.006 0.000 0.229 204 L C 2.000 178.730 176.870 -0.234 0.000 1.137 204 L CA -0.128 54.417 54.840 -0.491 0.000 0.901 204 L CB -0.771 40.919 42.059 -0.615 0.000 1.098 204 L HN 0.144 nan 8.230 nan 0.000 0.456 205 Y N 1.710 121.852 120.300 -0.262 0.000 2.128 205 Y HA -0.276 4.271 4.550 -0.006 0.000 0.284 205 Y C 2.484 178.286 175.900 -0.164 0.000 1.154 205 Y CA 1.703 59.677 58.100 -0.210 0.000 1.149 205 Y CB 0.160 38.502 38.460 -0.197 0.000 0.976 205 Y HN 0.172 nan 8.280 nan 0.000 0.505 206 E N 0.010 120.096 120.200 -0.190 0.000 2.106 206 E HA -0.131 4.215 4.350 -0.006 0.000 0.192 206 E C 2.428 178.891 176.600 -0.230 0.000 0.984 206 E CA 0.975 57.224 56.400 -0.252 0.000 0.806 206 E CB -0.691 28.942 29.700 -0.111 0.000 0.750 206 E HN 0.543 nan 8.360 nan 0.000 0.458 207 A N 2.065 124.760 122.820 -0.208 0.000 1.883 207 A HA -0.221 4.096 4.320 -0.006 0.000 0.217 207 A C 2.032 179.449 177.584 -0.278 0.000 1.186 207 A CA 1.545 53.437 52.037 -0.241 0.000 0.624 207 A CB -0.584 18.214 19.000 -0.337 0.000 0.822 207 A HN 0.201 nan 8.150 nan 0.000 0.444 208 N N 0.178 118.692 118.700 -0.310 0.000 2.084 208 N HA -0.159 4.577 4.740 -0.006 0.000 0.190 208 N C 1.381 176.588 175.510 -0.506 0.000 1.030 208 N CA 1.493 54.316 53.050 -0.379 0.000 0.849 208 N CB -0.375 37.943 38.487 -0.282 0.000 1.012 208 N HN 0.464 nan 8.380 nan 0.000 0.423 209 N N 1.570 119.997 118.700 -0.455 0.000 2.069 209 N HA -0.145 4.592 4.740 -0.006 0.000 0.191 209 N C 1.869 177.206 175.510 -0.288 0.000 1.031 209 N CA 0.598 53.407 53.050 -0.401 0.000 0.852 209 N CB -0.658 37.572 38.487 -0.427 0.000 1.018 209 N HN 0.199 nan 8.380 nan 0.000 0.423 210 L N 1.041 122.126 121.223 -0.231 0.000 1.994 210 L HA -0.020 4.317 4.340 -0.006 0.000 0.208 210 L C 2.122 178.916 176.870 -0.127 0.000 1.071 210 L CA 1.809 56.562 54.840 -0.144 0.000 0.745 210 L CB -1.068 40.928 42.059 -0.105 0.000 0.892 210 L HN 0.145 nan 8.230 nan 0.000 0.431 211 A N -1.081 121.650 122.820 -0.148 0.000 1.908 211 A HA -0.155 4.162 4.320 -0.006 0.000 0.218 211 A C 2.274 179.786 177.584 -0.119 0.000 1.181 211 A CA 2.075 54.054 52.037 -0.096 0.000 0.627 211 A CB -1.185 17.765 19.000 -0.082 0.000 0.818 211 A HN 0.337 nan 8.150 nan 0.000 0.445 212 V N 0.083 119.855 119.914 -0.237 0.000 2.261 212 V HA -0.301 3.816 4.120 -0.006 0.000 0.246 212 V C 2.490 178.515 176.094 -0.115 0.000 1.047 212 V CA 2.451 64.610 62.300 -0.236 0.000 1.015 212 V CB -0.688 30.807 31.823 -0.547 0.000 0.642 212 V HN 0.554 nan 8.190 nan 0.000 0.446 213 K N -0.019 120.313 120.400 -0.113 0.000 2.063 213 K HA -0.195 4.122 4.320 -0.006 0.000 0.208 213 K C 2.064 178.653 176.600 -0.020 0.000 1.048 213 K CA 1.738 57.997 56.287 -0.048 0.000 0.928 213 K CB -0.291 32.178 32.500 -0.052 0.000 0.713 213 K HN 0.426 nan 8.250 nan 0.000 0.442 214 N N 0.939 119.622 118.700 -0.028 0.000 2.142 214 N HA -0.108 4.629 4.740 -0.006 0.000 0.186 214 N C 1.836 177.357 175.510 0.019 0.000 1.023 214 N CA 1.008 54.057 53.050 -0.002 0.000 0.852 214 N CB -0.239 38.246 38.487 -0.004 0.000 0.998 214 N HN 0.112 nan 8.380 nan 0.000 0.424 215 L N 1.015 122.234 121.223 -0.007 0.000 2.056 215 L HA -0.110 4.226 4.340 -0.006 0.000 0.207 215 L C 2.171 179.136 176.870 0.158 0.000 1.078 215 L CA 1.136 55.978 54.840 0.003 0.000 0.749 215 L CB -0.247 41.738 42.059 -0.124 0.000 0.901 215 L HN 0.124 nan 8.230 nan 0.000 0.433 216 K N 0.117 120.572 120.400 0.091 0.000 2.057 216 K HA -0.231 4.086 4.320 -0.006 0.000 0.207 216 K C 2.147 178.801 176.600 0.090 0.000 1.049 216 K CA 1.301 57.648 56.287 0.099 0.000 0.931 216 K CB -0.108 32.427 32.500 0.059 0.000 0.714 216 K HN -0.032 nan 8.250 nan 0.000 0.440 217 K N 1.697 122.138 120.400 0.069 0.000 2.147 217 K HA -0.084 4.233 4.320 -0.006 0.000 0.205 217 K C 1.536 178.179 176.600 0.071 0.000 1.049 217 K CA 1.223 57.542 56.287 0.053 0.000 0.936 217 K CB -0.192 32.329 32.500 0.035 0.000 0.722 217 K HN 0.095 nan 8.250 nan 0.000 0.446 218 L N -0.817 120.486 121.223 0.133 0.000 2.552 218 L HA 0.137 4.474 4.340 -0.006 0.000 0.227 218 L C 1.045 177.978 176.870 0.104 0.000 1.146 218 L CA 0.542 55.491 54.840 0.182 0.000 0.858 218 L CB -0.251 42.009 42.059 0.336 0.000 0.969 218 L HN 0.580 nan 8.230 nan 0.000 0.451 219 G N -0.727 108.111 108.800 0.063 0.000 2.131 219 G HA2 -0.265 3.692 3.960 -0.006 0.000 0.223 219 G HA3 -0.265 3.692 3.960 -0.006 0.000 0.223 219 G C 0.057 174.820 174.900 -0.228 0.000 0.990 219 G CA -0.607 44.437 45.100 -0.093 0.000 0.671 219 G HN 0.135 nan 8.290 nan 0.000 0.521 220 F N 0.871 120.803 119.950 -0.030 0.000 2.410 220 F HA 0.469 4.992 4.527 -0.006 0.000 0.334 220 F C 0.838 176.619 175.800 -0.032 0.000 1.134 220 F CA -0.348 57.625 58.000 -0.044 0.000 1.227 220 F CB 0.852 39.810 39.000 -0.071 0.000 1.194 220 F HN 0.012 nan 8.300 nan 0.000 0.571 221 D N 2.572 123.044 120.400 0.120 0.000 2.411 221 D HA 0.308 4.944 4.640 -0.006 0.000 0.225 221 D C -1.156 175.204 176.300 0.100 0.000 1.156 221 D CA 0.050 54.099 54.000 0.081 0.000 0.874 221 D CB 0.521 41.349 40.800 0.046 0.000 1.034 221 D HN 0.153 nan 8.370 nan 0.000 0.502 222 V N 3.427 123.400 119.914 0.099 0.000 2.531 222 V HA 0.386 4.503 4.120 -0.006 0.000 0.301 222 V C 0.319 176.475 176.094 0.103 0.000 1.034 222 V CA -0.793 61.564 62.300 0.094 0.000 0.865 222 V CB 2.056 33.925 31.823 0.076 0.000 0.995 222 V HN 0.450 nan 8.190 nan 0.000 0.424 223 T N 5.101 119.716 114.554 0.102 0.000 2.821 223 T HA 0.434 4.780 4.350 -0.006 0.000 0.307 223 T C -1.076 173.577 174.700 -0.079 0.000 1.034 223 T CA -0.148 61.969 62.100 0.028 0.000 0.953 223 T CB 0.173 69.076 68.868 0.059 0.000 0.968 223 T HN 0.530 nan 8.240 nan 0.000 0.462 224 Y N 3.726 123.931 120.300 -0.158 0.000 2.335 224 Y HA 0.597 5.144 4.550 -0.006 0.000 0.338 224 Y C -0.084 175.720 175.900 -0.160 0.000 0.977 224 Y CA -1.550 56.450 58.100 -0.167 0.000 1.114 224 Y CB 1.096 39.529 38.460 -0.045 0.000 1.182 224 Y HN 0.623 nan 8.280 nan 0.000 0.463 225 S N 4.751 120.160 115.700 -0.485 0.000 2.568 225 S HA 0.857 5.324 4.470 -0.006 0.000 0.293 225 S C -1.535 172.730 174.600 -0.558 0.000 1.089 225 S CA -0.679 57.236 58.200 -0.475 0.000 0.945 225 S CB 2.074 65.180 63.200 -0.155 0.000 1.077 225 S HN 0.896 nan 8.310 nan 0.000 0.485 226 H N -1.597 117.244 119.070 -0.382 0.000 3.046 226 H HA 0.851 5.404 4.556 -0.006 0.000 0.361 226 H C -0.767 174.497 175.328 -0.106 0.000 1.235 226 H CA -0.588 55.185 56.048 -0.457 0.000 1.146 226 H CB 1.200 30.694 29.762 -0.447 0.000 1.859 226 H HN 0.963 nan 8.280 nan 0.000 0.548 227 S N 0.712 116.467 115.700 0.091 0.000 2.661 227 S HA 0.763 5.229 4.470 -0.006 0.000 0.268 227 S C -0.547 174.099 174.600 0.076 0.000 1.162 227 S CA -0.908 57.386 58.200 0.157 0.000 0.817 227 S CB 0.697 64.076 63.200 0.298 0.000 1.141 227 S HN 1.333 nan 8.310 nan 0.000 0.477 228 A N -0.130 122.732 122.820 0.071 0.000 2.587 228 A HA 0.563 4.879 4.320 -0.006 0.000 0.235 228 A C 0.899 178.482 177.584 -0.002 0.000 1.044 228 A CA 0.770 52.816 52.037 0.014 0.000 0.754 228 A CB -1.132 17.905 19.000 0.062 0.000 0.968 228 A HN 2.342 nan 8.150 nan 0.000 0.509 229 G N 0.648 109.318 108.800 -0.217 0.000 2.358 229 G HA2 0.580 4.537 3.960 -0.006 0.000 0.303 229 G HA3 0.580 4.537 3.960 -0.006 0.000 0.303 229 G C -0.591 173.998 174.900 -0.519 0.000 1.537 229 G CA 0.125 44.821 45.100 -0.672 0.000 0.928 229 G HN 1.745 nan 8.290 nan 0.000 0.656 230 T N -2.368 111.828 114.554 -0.597 0.000 2.762 230 T HA 0.618 4.965 4.350 -0.006 0.000 0.272 230 T C -0.093 174.541 174.700 -0.108 0.000 0.982 230 T CA -0.582 61.403 62.100 -0.193 0.000 1.013 230 T CB 1.778 70.639 68.868 -0.012 0.000 1.309 230 T HN 0.790 nan 8.240 nan 0.000 0.572 231 H N 1.265 120.291 119.070 -0.072 0.000 2.923 231 H HA 0.432 4.985 4.556 -0.005 0.000 0.251 231 H C -0.609 174.579 175.328 -0.233 0.000 1.741 231 H CA -0.049 56.000 56.048 0.002 0.000 1.387 231 H CB -0.381 29.412 29.762 0.052 0.000 1.740 231 H HN 0.359 nan 8.280 nan 0.000 0.544 232 E N 1.729 121.437 120.200 -0.820 0.000 2.356 232 E HA -0.043 4.304 4.350 -0.006 0.000 0.275 232 E C 0.013 175.763 176.600 -1.417 0.000 0.904 232 E CA -0.654 55.246 56.400 -0.833 0.000 0.757 232 E CB 0.501 30.141 29.700 -0.101 0.000 1.232 232 E HN 0.564 nan 8.360 nan 0.000 0.442 233 W N 0.453 121.219 121.300 -0.890 0.000 2.325 233 W HA -0.262 4.395 4.660 -0.005 0.000 0.299 233 W C 2.068 178.371 176.519 -0.360 0.000 1.215 233 W CA 1.191 58.254 57.345 -0.470 0.000 1.244 233 W CB -0.281 29.085 29.460 -0.156 0.000 1.140 233 W HN 0.749 nan 8.180 nan 0.000 0.523 234 Y N -0.327 119.821 120.300 -0.253 0.000 2.114 234 Y HA -0.391 4.155 4.550 -0.007 0.000 0.282 234 Y C 1.995 177.597 175.900 -0.496 0.000 1.165 234 Y CA 2.052 59.917 58.100 -0.391 0.000 1.148 234 Y CB -1.108 36.992 38.460 -0.600 0.000 0.972 234 Y HN 0.038 nan 8.280 nan 0.000 0.504 235 Y N -1.937 118.093 120.300 -0.451 0.000 2.263 235 Y HA -0.196 4.351 4.550 -0.004 0.000 0.292 235 Y C 2.193 177.775 175.900 -0.529 0.000 1.130 235 Y CA 1.150 58.893 58.100 -0.595 0.000 1.179 235 Y CB -0.959 37.266 38.460 -0.392 0.000 0.998 235 Y HN 0.153 nan 8.280 nan 0.000 0.532 236 W N 0.720 121.913 121.300 -0.179 0.000 2.363 236 W HA -0.129 4.527 4.660 -0.006 0.000 0.296 236 W C 2.322 178.644 176.519 -0.328 0.000 1.212 236 W CA 1.208 58.385 57.345 -0.280 0.000 1.260 236 W CB -1.133 28.156 29.460 -0.285 0.000 1.131 236 W HN 0.257 nan 8.180 nan 0.000 0.530 237 E N 0.816 121.031 120.200 0.024 0.000 2.051 237 E HA -0.187 4.160 4.350 -0.006 0.000 0.192 237 E C 2.159 178.644 176.600 -0.192 0.000 0.991 237 E CA 1.293 57.702 56.400 0.016 0.000 0.799 237 E CB 0.003 29.713 29.700 0.015 0.000 0.748 237 E HN -0.054 nan 8.360 nan 0.000 0.449 238 K N 0.138 120.315 120.400 -0.372 0.000 2.103 238 K HA -0.158 4.159 4.320 -0.006 0.000 0.207 238 K C 2.136 178.544 176.600 -0.319 0.000 1.048 238 K CA 1.071 57.129 56.287 -0.382 0.000 0.930 238 K CB -0.102 32.070 32.500 -0.547 0.000 0.716 238 K HN 0.235 nan 8.250 nan 0.000 0.444 239 Q N 0.452 120.006 119.800 -0.411 0.000 2.245 239 Q HA -0.045 4.292 4.340 -0.006 0.000 0.201 239 Q C 2.146 177.915 176.000 -0.386 0.000 0.955 239 Q CA 0.435 56.060 55.803 -0.298 0.000 0.870 239 Q CB -0.349 28.273 28.738 -0.194 0.000 0.945 239 Q HN 0.180 nan 8.270 nan 0.000 0.461 240 L N 1.725 122.550 121.223 -0.663 0.000 2.042 240 L HA -0.185 4.152 4.340 -0.006 0.000 0.210 240 L C 1.894 178.615 176.870 -0.249 0.000 1.076 240 L CA 1.853 56.458 54.840 -0.392 0.000 0.749 240 L CB -0.447 41.459 42.059 -0.256 0.000 0.893 240 L HN 0.154 nan 8.230 nan 0.000 0.432 241 E N -0.961 119.106 120.200 -0.221 0.000 2.070 241 E HA -0.241 4.106 4.350 -0.006 0.000 0.197 241 E C 2.120 178.626 176.600 -0.156 0.000 1.004 241 E CA 1.787 58.082 56.400 -0.176 0.000 0.805 241 E CB -0.362 29.313 29.700 -0.041 0.000 0.744 241 E HN 0.453 nan 8.360 nan 0.000 0.451 242 V N 1.125 120.982 119.914 -0.093 0.000 2.295 242 V HA -0.244 3.873 4.120 -0.006 0.000 0.246 242 V C 2.063 178.072 176.094 -0.141 0.000 1.049 242 V CA 1.789 64.088 62.300 -0.002 0.000 1.024 242 V CB -0.588 31.352 31.823 0.195 0.000 0.648 242 V HN 0.223 nan 8.190 nan 0.000 0.447 243 F N 0.692 120.302 119.950 -0.566 0.000 2.126 243 F HA -0.199 4.325 4.527 -0.006 0.000 0.299 243 F C 2.039 177.481 175.800 -0.597 0.000 1.096 243 F CA 1.535 59.010 58.000 -0.875 0.000 1.255 243 F CB -0.472 37.975 39.000 -0.921 0.000 0.997 243 F HN 0.033 nan 8.300 nan 0.000 0.479 244 L N -0.039 120.753 121.223 -0.719 0.000 2.127 244 L HA -0.237 4.100 4.340 -0.006 0.000 0.211 244 L C 2.532 179.001 176.870 -0.669 0.000 1.089 244 L CA 1.830 56.113 54.840 -0.928 0.000 0.757 244 L CB -1.284 39.976 42.059 -1.333 0.000 0.899 244 L HN 0.358 nan 8.230 nan 0.000 0.434 245 T N -4.391 109.943 114.554 -0.368 0.000 3.007 245 T HA -0.136 4.211 4.350 -0.006 0.000 0.270 245 T C 1.671 176.258 174.700 -0.189 0.000 1.107 245 T CA 1.320 63.357 62.100 -0.104 0.000 1.118 245 T CB -0.547 68.345 68.868 0.041 0.000 0.889 245 T HN 0.478 nan 8.240 nan 0.000 0.506 246 T N -0.507 113.833 114.554 -0.356 0.000 3.081 246 T HA 0.375 4.722 4.350 -0.006 0.000 0.250 246 T C 0.607 174.974 174.700 -0.555 0.000 1.100 246 T CA -0.431 61.482 62.100 -0.313 0.000 1.038 246 T CB -0.461 68.299 68.868 -0.180 0.000 0.962 246 T HN 0.395 nan 8.240 nan 0.000 0.516 247 L N 2.441 123.195 121.223 -0.781 0.000 2.375 247 L HA 0.405 4.741 4.340 -0.006 0.000 0.271 247 L C -1.862 174.691 176.870 -0.528 0.000 1.107 247 L CA -2.614 51.627 54.840 -0.999 0.000 0.806 247 L CB 0.778 42.032 42.059 -1.342 0.000 1.146 247 L HN -0.066 nan 8.230 nan 0.000 0.447 248 P HA 0.066 nan 4.420 nan 0.000 0.231 248 P C 0.312 177.585 177.300 -0.046 0.000 1.756 248 P CA 0.400 63.435 63.100 -0.108 0.000 0.990 248 P CB -0.408 31.311 31.700 0.032 0.000 1.973 249 I N -4.488 116.028 120.570 -0.091 0.000 4.442 249 I HA 0.307 4.474 4.170 -0.006 0.000 0.331 249 I C -0.622 175.496 176.117 0.002 0.000 1.364 249 I CA -0.376 60.909 61.300 -0.025 0.000 1.207 249 I CB -0.094 37.880 38.000 -0.043 0.000 1.298 249 I HN -0.228 nan 8.210 nan 0.000 0.463 250 D N 3.004 123.400 120.400 -0.006 0.000 2.904 250 D HA -0.254 4.382 4.640 -0.006 0.000 0.231 250 D C -0.592 175.728 176.300 0.033 0.000 1.185 250 D CA 1.017 55.019 54.000 0.003 0.000 0.783 250 D CB -0.867 39.928 40.800 -0.009 0.000 0.961 250 D HN 0.508 nan 8.370 nan 0.000 0.409 251 F N 1.149 121.033 119.950 -0.110 0.000 2.394 251 F HA 0.418 4.943 4.527 -0.004 0.000 0.340 251 F C 0.079 175.828 175.800 -0.086 0.000 1.105 251 F CA -0.218 57.718 58.000 -0.108 0.000 1.124 251 F CB 0.842 39.751 39.000 -0.151 0.000 1.145 251 F HN -0.258 nan 8.300 nan 0.000 0.505 252 K N 7.029 126.882 120.400 -0.911 0.000 2.426 252 K HA 0.328 4.645 4.320 -0.006 0.000 0.254 252 K C -1.287 174.708 176.600 -1.010 0.000 0.936 252 K CA -0.937 54.894 56.287 -0.760 0.000 0.801 252 K CB 2.305 34.590 32.500 -0.359 0.000 1.139 252 K HN 0.695 nan 8.250 nan 0.000 0.424 253 L N 2.868 123.647 121.223 -0.741 0.000 2.467 253 L HA 0.062 4.398 4.340 -0.006 0.000 0.270 253 L C 0.800 177.526 176.870 -0.241 0.000 1.205 253 L CA 0.321 54.910 54.840 -0.419 0.000 0.828 253 L CB 0.417 42.398 42.059 -0.130 0.000 1.101 253 L HN 0.615 nan 8.230 nan 0.000 0.479 254 E N 2.918 123.035 120.200 -0.138 0.000 2.408 254 E HA 0.072 4.419 4.350 -0.006 0.000 0.259 254 E C -0.953 175.606 176.600 -0.068 0.000 1.110 254 E CA -0.515 55.831 56.400 -0.089 0.000 0.929 254 E CB 0.240 29.913 29.700 -0.045 0.000 0.971 254 E HN 0.594 nan 8.360 nan 0.000 0.438 255 E N 1.870 122.036 120.200 -0.057 0.000 2.384 255 E HA 0.127 4.474 4.350 -0.006 0.000 0.266 255 E C -0.301 176.282 176.600 -0.029 0.000 1.012 255 E CA 0.074 56.448 56.400 -0.043 0.000 0.901 255 E CB 0.576 30.253 29.700 -0.038 0.000 0.967 255 E HN 0.384 nan 8.360 nan 0.000 0.435 256 R N 2.943 123.429 120.500 -0.023 0.000 2.718 256 R HA 0.251 4.587 4.340 -0.006 0.000 0.266 256 R C -0.461 175.833 176.300 -0.011 0.000 1.776 256 R CA -0.241 55.851 56.100 -0.014 0.000 1.567 256 R CB 0.440 30.734 30.300 -0.009 0.000 1.336 256 R HN 0.371 nan 8.270 nan 0.000 0.619 257 L N 0.000 121.216 121.223 -0.011 0.000 2.949 257 L HA 0.000 4.337 4.340 -0.006 0.000 0.249 257 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 257 L CB 0.000 42.052 42.059 -0.011 0.000 0.961 257 L HN 0.000 nan 8.230 nan 0.000 0.502