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 1e20_1_A DATA FIRST_RESID 18 DATA SEQUENCE RKPRVLLAAS GSVAAIKFGN LCHCFTEWAE VRAVVTKSSL HFLDKLSLPQ DATA SEQUENCE EVTLYTDEDE WSSWNKIGDP VLHIELRRWA DVLVIAPLSA NTLGKIAGGL DATA SEQUENCE cDNLLTcIIR AWDYTKPLFV APAMNTLMWN NPFTERHLLS LDELGITLIP DATA SEQUENCE PIKKRLACGD YGNGAMAEPS LIYSTVRLFW ESQAH 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 18 R HA 0.000 nan 4.340 nan 0.000 0.208 18 R C 0.000 176.277 176.300 -0.038 0.000 0.893 18 R CA 0.000 56.130 56.100 0.049 0.000 0.921 18 R CB 0.000 30.352 30.300 0.087 0.000 0.687 19 K N 1.296 121.653 120.400 -0.072 0.000 4.672 19 K HA -0.070 4.250 4.320 -0.000 0.000 0.423 19 K C -2.613 173.749 176.600 -0.397 0.000 1.135 19 K CA 0.093 56.227 56.287 -0.255 0.000 1.181 19 K CB -0.548 31.859 32.500 -0.155 0.000 1.617 19 K HN 0.466 nan 8.250 nan 0.000 0.416 20 P HA -0.029 nan 4.420 nan 0.000 0.266 20 P C -0.591 176.275 177.300 -0.724 0.000 1.193 20 P CA 0.413 62.984 63.100 -0.881 0.000 0.770 20 P CB 0.445 31.091 31.700 -1.756 0.000 0.836 21 R N 1.337 121.417 120.500 -0.700 0.000 2.215 21 R HA 0.459 4.799 4.340 -0.000 0.000 0.336 21 R C -0.640 175.306 176.300 -0.589 0.000 0.996 21 R CA -0.771 54.805 56.100 -0.873 0.000 0.847 21 R CB 1.000 30.305 30.300 -1.659 0.000 1.127 21 R HN 0.269 nan 8.270 nan 0.000 0.465 22 V N 5.143 124.939 119.914 -0.197 0.000 2.417 22 V HA 0.263 4.383 4.120 -0.000 0.000 0.291 22 V C -0.613 175.614 176.094 0.222 0.000 1.024 22 V CA -0.881 61.392 62.300 -0.045 0.000 0.861 22 V CB 1.691 33.428 31.823 -0.142 0.000 0.985 22 V HN 0.490 nan 8.190 nan 0.000 0.436 23 L N 6.821 128.195 121.223 0.250 0.000 2.257 23 L HA 0.554 4.894 4.340 -0.000 0.000 0.290 23 L C -0.554 176.368 176.870 0.085 0.000 1.044 23 L CA 0.248 55.240 54.840 0.253 0.000 0.810 23 L CB 0.873 43.128 42.059 0.326 0.000 1.193 23 L HN 0.511 nan 8.230 nan 0.000 0.425 24 L N 5.419 126.690 121.223 0.079 0.000 2.295 24 L HA 0.817 5.157 4.340 -0.000 0.000 0.285 24 L C -0.090 176.956 176.870 0.293 0.000 1.035 24 L CA -0.522 54.382 54.840 0.107 0.000 0.806 24 L CB 1.531 43.580 42.059 -0.017 0.000 1.214 24 L HN 0.759 nan 8.230 nan 0.000 0.426 25 A N 2.730 125.689 122.820 0.231 0.000 2.386 25 A HA 0.915 5.235 4.320 -0.000 0.000 0.311 25 A C -0.796 176.719 177.584 -0.115 0.000 1.068 25 A CA -0.509 51.558 52.037 0.050 0.000 0.743 25 A CB 1.786 20.782 19.000 -0.007 0.000 1.258 25 A HN 0.731 nan 8.150 nan 0.000 0.429 26 A N 1.233 123.741 122.820 -0.521 0.000 2.330 26 A HA 0.818 5.138 4.320 -0.000 0.000 0.327 26 A C 0.313 177.762 177.584 -0.226 0.000 1.155 26 A CA 0.107 51.856 52.037 -0.480 0.000 0.803 26 A CB 0.844 19.293 19.000 -0.919 0.000 1.208 26 A HN 1.801 nan 8.150 nan 0.000 0.477 27 S N 0.697 116.336 115.700 -0.101 0.000 2.798 27 S HA 0.695 5.165 4.470 -0.000 0.000 0.312 27 S C 0.625 175.242 174.600 0.029 0.000 1.122 27 S CA -0.146 58.036 58.200 -0.030 0.000 0.949 27 S CB 1.087 64.281 63.200 -0.010 0.000 1.235 27 S HN 1.510 nan 8.310 nan 0.000 0.552 28 G N 0.785 109.636 108.800 0.085 0.000 3.090 28 G HA2 0.420 4.380 3.960 -0.000 0.000 0.259 28 G HA3 0.420 4.380 3.960 -0.000 0.000 0.259 28 G C -0.329 174.626 174.900 0.092 0.000 0.797 28 G CA -0.337 44.890 45.100 0.211 0.000 2.032 28 G HN 0.494 nan 8.290 nan 0.000 0.614 29 S N -0.703 114.941 115.700 -0.092 0.000 2.568 29 S HA 0.282 4.752 4.470 -0.000 0.000 0.302 29 S C 1.430 175.570 174.600 -0.765 0.000 1.082 29 S CA -0.724 57.284 58.200 -0.320 0.000 1.009 29 S CB 2.198 65.305 63.200 -0.155 0.000 1.069 29 S HN 0.050 nan 8.310 nan 0.000 0.500 30 V N 2.092 121.440 119.914 -0.944 0.000 2.392 30 V HA -0.233 3.887 4.120 -0.000 0.000 0.249 30 V C 2.485 178.383 176.094 -0.327 0.000 1.059 30 V CA 2.308 64.085 62.300 -0.872 0.000 1.051 30 V CB -1.130 30.434 31.823 -0.431 0.000 0.658 30 V HN 1.002 nan 8.190 nan 0.000 0.455 31 A N 0.055 122.759 122.820 -0.194 0.000 2.186 31 A HA -0.045 4.275 4.320 -0.000 0.000 0.219 31 A C 2.303 179.900 177.584 0.022 0.000 1.159 31 A CA 1.503 53.508 52.037 -0.054 0.000 0.680 31 A CB -0.592 18.391 19.000 -0.029 0.000 0.787 31 A HN 0.616 nan 8.150 nan 0.000 0.467 32 A N -0.244 122.583 122.820 0.011 0.000 2.178 32 A HA -0.054 4.266 4.320 -0.000 0.000 0.218 32 A C 1.908 179.608 177.584 0.193 0.000 1.157 32 A CA 1.142 53.249 52.037 0.117 0.000 0.689 32 A CB -0.568 18.498 19.000 0.110 0.000 0.787 32 A HN 0.630 nan 8.150 nan 0.000 0.465 33 I N -1.055 119.611 120.570 0.160 0.000 2.614 33 I HA -0.169 4.000 4.170 -0.000 0.000 0.258 33 I C 1.326 177.534 176.117 0.152 0.000 1.189 33 I CA 1.242 62.641 61.300 0.166 0.000 1.462 33 I CB -0.071 38.014 38.000 0.141 0.000 1.092 33 I HN 0.288 nan 8.210 nan 0.000 0.442 34 K N -0.393 120.095 120.400 0.147 0.000 2.387 34 K HA -0.006 4.314 4.320 -0.000 0.000 0.198 34 K C 1.419 178.114 176.600 0.158 0.000 1.022 34 K CA 0.049 56.412 56.287 0.127 0.000 1.128 34 K CB 0.132 32.689 32.500 0.096 0.000 0.853 34 K HN 0.178 nan 8.250 nan 0.000 0.523 35 F N 1.854 121.842 119.950 0.063 0.000 2.146 35 F HA -0.081 4.446 4.527 -0.000 0.000 0.298 35 F C 2.134 177.966 175.800 0.054 0.000 1.096 35 F CA 1.684 59.718 58.000 0.057 0.000 1.275 35 F CB -0.527 38.504 39.000 0.051 0.000 1.008 35 F HN 0.051 nan 8.300 nan 0.000 0.480 36 G N 0.451 109.280 108.800 0.048 0.000 2.476 36 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.218 36 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.218 36 G C 1.720 176.609 174.900 -0.018 0.000 1.164 36 G CA 1.076 46.154 45.100 -0.036 0.000 0.768 36 G HN 0.473 nan 8.290 nan 0.000 0.560 37 N N 0.280 119.022 118.700 0.070 0.000 2.084 37 N HA -0.098 4.642 4.740 -0.000 0.000 0.190 37 N C 2.325 177.857 175.510 0.036 0.000 1.030 37 N CA 1.455 54.567 53.050 0.104 0.000 0.849 37 N CB -0.167 38.361 38.487 0.069 0.000 1.012 37 N HN 0.269 nan 8.380 nan 0.000 0.423 38 L N 1.496 122.703 121.223 -0.027 0.000 2.042 38 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 38 L C 2.602 179.466 176.870 -0.009 0.000 1.076 38 L CA 1.559 56.399 54.840 -0.001 0.000 0.749 38 L CB -0.902 41.152 42.059 -0.008 0.000 0.893 38 L HN 0.237 nan 8.230 nan 0.000 0.432 39 C N -0.718 118.431 119.300 -0.253 0.000 2.429 39 C HA -0.175 4.285 4.460 -0.000 0.000 0.277 39 C C 2.643 177.564 174.990 -0.116 0.000 1.262 39 C CA 0.755 59.619 59.018 -0.256 0.000 1.733 39 C CB -1.382 26.088 27.740 -0.448 0.000 2.010 39 C HN 0.621 nan 8.230 nan 0.000 0.483 40 H N -0.221 118.800 119.070 -0.083 0.000 2.352 40 H HA -0.159 4.397 4.556 -0.000 0.000 0.299 40 H C 2.300 177.547 175.328 -0.135 0.000 1.097 40 H CA 1.977 57.978 56.048 -0.079 0.000 1.311 40 H CB -0.642 29.077 29.762 -0.073 0.000 1.377 40 H HN 0.524 nan 8.280 nan 0.000 0.504 41 C N 0.176 119.423 119.300 -0.087 0.000 2.413 41 C HA -0.151 4.309 4.460 -0.000 0.000 0.277 41 C C 2.723 177.249 174.990 -0.774 0.000 1.265 41 C CA 0.602 59.342 59.018 -0.465 0.000 1.752 41 C CB -1.651 25.749 27.740 -0.568 0.000 1.998 41 C HN 0.336 nan 8.230 nan 0.000 0.489 42 F N 1.536 121.294 119.950 -0.320 0.000 2.569 42 F HA -0.030 4.497 4.527 -0.000 0.000 0.295 42 F C 2.674 178.482 175.800 0.014 0.000 1.115 42 F CA 1.421 59.366 58.000 -0.092 0.000 1.450 42 F CB -0.789 38.236 39.000 0.041 0.000 1.107 42 F HN 0.264 nan 8.300 nan 0.000 0.563 43 T N -2.489 112.136 114.554 0.120 0.000 2.833 43 T HA -0.161 4.189 4.350 -0.000 0.000 0.269 43 T C 1.706 176.456 174.700 0.084 0.000 1.054 43 T CA 1.292 63.443 62.100 0.084 0.000 1.135 43 T CB -0.239 68.649 68.868 0.033 0.000 0.869 43 T HN 0.220 nan 8.240 nan 0.000 0.466 44 E N -0.064 120.188 120.200 0.086 0.000 2.072 44 E HA -0.053 4.297 4.350 -0.000 0.000 0.190 44 E C 1.743 178.449 176.600 0.177 0.000 0.982 44 E CA 0.946 57.410 56.400 0.106 0.000 0.803 44 E CB -0.299 29.453 29.700 0.086 0.000 0.755 44 E HN 0.770 nan 8.360 nan 0.000 0.453 45 W N 1.596 122.917 121.300 0.036 0.000 2.436 45 W HA 0.076 4.736 4.660 0.000 0.000 0.284 45 W C 0.530 177.089 176.519 0.067 0.000 1.225 45 W CA 1.243 58.635 57.345 0.079 0.000 1.271 45 W CB 0.180 29.733 29.460 0.155 0.000 1.114 45 W HN -0.095 nan 8.180 nan 0.000 0.559 46 A N 0.134 122.883 122.820 -0.118 0.000 2.485 46 A HA 0.491 4.811 4.320 -0.000 0.000 0.292 46 A C -1.096 176.408 177.584 -0.134 0.000 1.147 46 A CA -0.768 51.026 52.037 -0.406 0.000 0.750 46 A CB 0.901 19.619 19.000 -0.470 0.000 1.331 46 A HN 0.086 nan 8.150 nan 0.000 0.419 47 E N 0.323 120.438 120.200 -0.140 0.000 2.223 47 E HA 0.446 4.796 4.350 -0.000 0.000 0.282 47 E C -1.171 175.540 176.600 0.186 0.000 1.046 47 E CA -0.138 56.295 56.400 0.055 0.000 0.857 47 E CB 1.184 30.953 29.700 0.114 0.000 1.055 47 E HN 0.344 nan 8.360 nan 0.000 0.409 48 V N 4.886 124.906 119.914 0.177 0.000 2.459 48 V HA 0.439 4.559 4.120 -0.000 0.000 0.295 48 V C -0.026 176.146 176.094 0.129 0.000 1.029 48 V CA -0.652 61.748 62.300 0.167 0.000 0.874 48 V CB 1.701 33.559 31.823 0.059 0.000 0.985 48 V HN 0.623 nan 8.190 nan 0.000 0.438 49 R N 2.315 122.888 120.500 0.121 0.000 2.686 49 R HA 0.846 5.186 4.340 -0.000 0.000 0.286 49 R C -0.765 175.592 176.300 0.095 0.000 0.969 49 R CA -0.531 55.570 56.100 0.001 0.000 0.898 49 R CB 2.335 32.477 30.300 -0.263 0.000 1.183 49 R HN 0.818 nan 8.270 nan 0.000 0.456 50 A N 2.082 124.985 122.820 0.140 0.000 2.337 50 A HA 0.679 4.999 4.320 -0.000 0.000 0.329 50 A C -0.864 176.858 177.584 0.229 0.000 1.146 50 A CA -0.617 51.565 52.037 0.241 0.000 0.800 50 A CB 1.479 20.669 19.000 0.317 0.000 1.220 50 A HN 0.396 nan 8.150 nan 0.000 0.472 51 V N 2.478 122.492 119.914 0.166 0.000 2.604 51 V HA 0.630 4.750 4.120 -0.000 0.000 0.305 51 V C -0.195 175.867 176.094 -0.054 0.000 1.043 51 V CA -0.402 61.946 62.300 0.080 0.000 0.888 51 V CB 1.618 33.465 31.823 0.040 0.000 0.995 51 V HN 1.075 nan 8.190 nan 0.000 0.429 52 V N 1.289 121.163 119.914 -0.067 0.000 2.914 52 V HA 0.868 4.988 4.120 -0.000 0.000 0.314 52 V C 0.057 176.106 176.094 -0.075 0.000 1.084 52 V CA -0.536 61.679 62.300 -0.142 0.000 0.963 52 V CB 1.812 33.540 31.823 -0.158 0.000 1.025 52 V HN 0.909 nan 8.190 nan 0.000 0.432 53 T N -0.600 113.908 114.554 -0.075 0.000 2.874 53 T HA 0.361 4.711 4.350 -0.000 0.000 0.281 53 T C 0.856 175.537 174.700 -0.032 0.000 0.994 53 T CA 0.081 62.160 62.100 -0.035 0.000 1.015 53 T CB 1.506 70.364 68.868 -0.016 0.000 1.028 53 T HN 0.947 nan 8.240 nan 0.000 0.523 54 K N 0.441 120.829 120.400 -0.020 0.000 2.063 54 K HA -0.121 4.199 4.320 -0.000 0.000 0.208 54 K C 2.360 178.926 176.600 -0.056 0.000 1.048 54 K CA 1.557 57.817 56.287 -0.045 0.000 0.928 54 K CB -0.488 31.997 32.500 -0.025 0.000 0.713 54 K HN 0.606 nan 8.250 nan 0.000 0.442 55 S N 0.513 116.236 115.700 0.038 0.000 2.402 55 S HA -0.129 4.341 4.470 -0.000 0.000 0.229 55 S C 1.911 176.621 174.600 0.185 0.000 1.021 55 S CA 1.369 59.668 58.200 0.165 0.000 0.974 55 S CB -0.230 63.101 63.200 0.218 0.000 0.800 55 S HN 0.568 nan 8.310 nan 0.000 0.484 56 S N 2.201 117.972 115.700 0.119 0.000 2.419 56 S HA -0.001 4.469 4.470 -0.000 0.000 0.233 56 S C 1.665 176.304 174.600 0.065 0.000 1.016 56 S CA 0.742 59.031 58.200 0.149 0.000 0.974 56 S CB -0.721 62.472 63.200 -0.011 0.000 0.786 56 S HN 0.488 nan 8.310 nan 0.000 0.492 57 L N 0.621 121.798 121.223 -0.076 0.000 2.362 57 L HA -0.014 4.326 4.340 -0.000 0.000 0.219 57 L C 2.705 179.429 176.870 -0.244 0.000 1.134 57 L CA 0.876 55.630 54.840 -0.145 0.000 0.807 57 L CB -0.770 41.181 42.059 -0.180 0.000 0.927 57 L HN 0.394 nan 8.230 nan 0.000 0.447 58 H N -0.419 118.478 119.070 -0.288 0.000 2.423 58 H HA -0.067 4.489 4.556 0.000 0.000 0.297 58 H C 1.704 176.682 175.328 -0.583 0.000 1.075 58 H CA 1.531 57.250 56.048 -0.549 0.000 1.342 58 H CB 0.064 29.218 29.762 -1.014 0.000 1.395 58 H HN 0.341 nan 8.280 nan 0.000 0.530 59 F N -0.144 119.877 119.950 0.120 0.000 2.721 59 F HA 0.204 4.731 4.527 -0.000 0.000 0.301 59 F C 0.859 176.694 175.800 0.059 0.000 1.096 59 F CA -0.110 57.937 58.000 0.079 0.000 1.308 59 F CB 0.524 39.566 39.000 0.069 0.000 1.086 59 F HN -0.093 nan 8.300 nan 0.000 0.587 60 L N 0.645 121.970 121.223 0.170 0.000 2.307 60 L HA 0.479 4.819 4.340 -0.000 0.000 0.284 60 L C -0.741 176.185 176.870 0.093 0.000 1.023 60 L CA -0.728 54.197 54.840 0.141 0.000 0.810 60 L CB 1.122 43.244 42.059 0.105 0.000 1.231 60 L HN -0.199 nan 8.230 nan 0.000 0.423 61 D N 4.022 124.482 120.400 0.100 0.000 2.280 61 D HA 0.131 4.771 4.640 -0.000 0.000 0.243 61 D C 0.597 176.940 176.300 0.071 0.000 1.129 61 D CA -0.077 53.965 54.000 0.070 0.000 0.848 61 D CB 1.635 42.475 40.800 0.067 0.000 1.107 61 D HN 0.582 nan 8.370 nan 0.000 0.471 62 K N 2.733 123.161 120.400 0.046 0.000 2.097 62 K HA -0.053 4.267 4.320 -0.000 0.000 0.206 62 K C 1.762 178.382 176.600 0.034 0.000 1.049 62 K CA 0.790 57.100 56.287 0.037 0.000 0.933 62 K CB 0.084 32.591 32.500 0.012 0.000 0.717 62 K HN 0.514 nan 8.250 nan 0.000 0.442 63 L N 1.351 122.593 121.223 0.033 0.000 2.549 63 L HA -0.108 4.231 4.340 -0.000 0.000 0.230 63 L C 2.177 179.081 176.870 0.057 0.000 1.162 63 L CA 0.730 55.592 54.840 0.036 0.000 0.834 63 L CB -0.504 41.572 42.059 0.030 0.000 0.947 63 L HN 0.191 nan 8.230 nan 0.000 0.452 64 S N -0.878 114.864 115.700 0.071 0.000 2.558 64 S HA 0.146 4.616 4.470 -0.000 0.000 0.217 64 S C 0.764 175.422 174.600 0.097 0.000 0.975 64 S CA -0.331 57.931 58.200 0.102 0.000 0.912 64 S CB -0.253 63.011 63.200 0.106 0.000 0.776 64 S HN 0.256 nan 8.310 nan 0.000 0.526 65 L N 1.526 122.765 121.223 0.025 0.000 2.456 65 L HA 0.438 4.778 4.340 -0.000 0.000 0.257 65 L C -2.388 174.371 176.870 -0.185 0.000 1.162 65 L CA -2.560 52.215 54.840 -0.107 0.000 0.808 65 L CB -0.232 41.790 42.059 -0.061 0.000 1.136 65 L HN -0.042 nan 8.230 nan 0.000 0.466 66 P HA 0.008 nan 4.420 nan 0.000 0.265 66 P C -0.155 177.080 177.300 -0.108 0.000 1.193 66 P CA 0.026 62.927 63.100 -0.332 0.000 0.765 66 P CB 0.567 32.013 31.700 -0.423 0.000 0.823 67 Q N 1.972 121.759 119.800 -0.021 0.000 2.291 67 Q HA -0.212 4.128 4.340 -0.000 0.000 0.206 67 Q C 1.489 177.469 176.000 -0.034 0.000 0.976 67 Q CA 1.414 57.205 55.803 -0.019 0.000 0.875 67 Q CB -0.059 28.682 28.738 0.005 0.000 0.927 67 Q HN 0.594 nan 8.270 nan 0.000 0.450 68 E N -1.384 118.795 120.200 -0.035 0.000 2.489 68 E HA 0.042 4.392 4.350 -0.000 0.000 0.193 68 E C -0.386 176.185 176.600 -0.048 0.000 1.057 68 E CA -0.065 56.317 56.400 -0.031 0.000 0.866 68 E CB 0.472 30.166 29.700 -0.011 0.000 0.916 68 E HN -0.018 nan 8.360 nan 0.000 0.500 69 V N 2.085 121.956 119.914 -0.072 0.000 2.407 69 V HA 0.131 4.251 4.120 -0.000 0.000 0.278 69 V C 0.124 176.151 176.094 -0.112 0.000 1.037 69 V CA -0.453 61.799 62.300 -0.080 0.000 0.900 69 V CB 1.537 33.304 31.823 -0.094 0.000 0.983 69 V HN 0.159 nan 8.190 nan 0.000 0.459 70 T N 6.598 121.060 114.554 -0.153 0.000 2.780 70 T HA 0.400 4.750 4.350 -0.000 0.000 0.294 70 T C -0.312 174.173 174.700 -0.358 0.000 0.949 70 T CA -0.109 61.805 62.100 -0.310 0.000 1.074 70 T CB 0.808 69.403 68.868 -0.455 0.000 0.910 70 T HN 0.400 nan 8.240 nan 0.000 0.501 71 L N 5.403 126.431 121.223 -0.324 0.000 2.264 71 L HA 0.465 4.805 4.340 -0.000 0.000 0.289 71 L C -1.377 175.307 176.870 -0.310 0.000 1.044 71 L CA -0.403 54.317 54.840 -0.200 0.000 0.807 71 L CB -0.016 41.992 42.059 -0.084 0.000 1.192 71 L HN 0.549 nan 8.230 nan 0.000 0.425 72 Y N 2.817 123.093 120.300 -0.040 0.000 2.360 72 Y HA 0.653 5.203 4.550 -0.000 0.000 0.337 72 Y C 0.827 176.702 175.900 -0.041 0.000 1.039 72 Y CA -0.482 57.588 58.100 -0.049 0.000 1.109 72 Y CB 1.828 40.246 38.460 -0.070 0.000 1.201 72 Y HN 0.700 nan 8.280 nan 0.000 0.458 73 T N -2.952 111.674 114.554 0.120 0.000 2.905 73 T HA 0.267 4.617 4.350 -0.000 0.000 0.283 73 T C 0.455 175.192 174.700 0.063 0.000 1.031 73 T CA -0.766 61.371 62.100 0.061 0.000 1.002 73 T CB 1.339 70.226 68.868 0.031 0.000 1.200 73 T HN 0.461 nan 8.240 nan 0.000 0.560 74 D N 0.090 120.519 120.400 0.049 0.000 2.149 74 D HA -0.088 4.552 4.640 -0.000 0.000 0.198 74 D C 1.800 178.171 176.300 0.117 0.000 0.990 74 D CA 1.438 55.475 54.000 0.062 0.000 0.839 74 D CB -0.208 40.641 40.800 0.081 0.000 0.948 74 D HN 0.805 nan 8.370 nan 0.000 0.460 75 E N 1.220 121.509 120.200 0.148 0.000 2.153 75 E HA -0.154 4.196 4.350 -0.000 0.000 0.194 75 E C 1.233 177.945 176.600 0.186 0.000 0.988 75 E CA 1.128 57.662 56.400 0.222 0.000 0.811 75 E CB -0.132 29.659 29.700 0.151 0.000 0.746 75 E HN 0.130 nan 8.360 nan 0.000 0.466 76 D N 0.679 121.147 120.400 0.114 0.000 2.218 76 D HA -0.153 4.487 4.640 -0.000 0.000 0.204 76 D C 1.514 177.821 176.300 0.011 0.000 0.976 76 D CA 0.774 54.837 54.000 0.105 0.000 0.853 76 D CB -0.055 40.857 40.800 0.187 0.000 0.939 76 D HN 0.348 nan 8.370 nan 0.000 0.481 77 E N -0.078 120.042 120.200 -0.134 0.000 2.171 77 E HA -0.186 4.164 4.350 -0.000 0.000 0.197 77 E C 1.996 178.279 176.600 -0.527 0.000 0.997 77 E CA 0.891 57.033 56.400 -0.431 0.000 0.810 77 E CB -0.196 29.075 29.700 -0.714 0.000 0.738 77 E HN 0.573 nan 8.360 nan 0.000 0.467 78 W N 0.314 121.668 121.300 0.091 0.000 2.539 78 W HA 0.066 4.726 4.660 0.000 0.000 0.281 78 W C 2.584 179.185 176.519 0.137 0.000 1.220 78 W CA 0.142 57.564 57.345 0.128 0.000 1.332 78 W CB -0.529 28.987 29.460 0.094 0.000 1.095 78 W HN -0.149 nan 8.180 nan 0.000 0.571 79 S N 0.589 116.434 115.700 0.242 0.000 2.440 79 S HA -0.212 4.258 4.470 -0.000 0.000 0.238 79 S C 1.949 176.625 174.600 0.126 0.000 1.010 79 S CA 1.797 60.094 58.200 0.162 0.000 0.972 79 S CB -0.593 62.677 63.200 0.118 0.000 0.774 79 S HN 0.372 nan 8.310 nan 0.000 0.501 80 S N -1.185 114.585 115.700 0.117 0.000 2.406 80 S HA 0.029 4.499 4.470 -0.000 0.000 0.224 80 S C 0.211 174.888 174.600 0.129 0.000 1.030 80 S CA -0.204 58.049 58.200 0.089 0.000 0.958 80 S CB -0.297 62.934 63.200 0.053 0.000 0.811 80 S HN 0.618 nan 8.310 nan 0.000 0.489 81 W N 2.754 124.056 121.300 0.003 0.000 2.278 81 W HA 0.593 5.253 4.660 -0.000 0.000 0.317 81 W C 0.698 177.280 176.519 0.105 0.000 1.030 81 W CA -0.725 56.637 57.345 0.029 0.000 1.334 81 W CB 1.177 30.625 29.460 -0.021 0.000 1.215 81 W HN 0.125 nan 8.180 nan 0.000 0.405 82 N N 2.739 121.299 118.700 -0.234 0.000 2.545 82 N HA 0.092 4.832 4.740 -0.000 0.000 0.190 82 N C -0.294 174.881 175.510 -0.560 0.000 1.043 82 N CA 1.023 53.972 53.050 -0.169 0.000 0.879 82 N CB 0.429 38.847 38.487 -0.115 0.000 1.210 82 N HN 0.114 nan 8.380 nan 0.000 0.437 83 K N 0.399 120.198 120.400 -1.002 0.000 2.482 83 K HA 0.274 4.594 4.320 -0.000 0.000 0.257 83 K C -0.805 175.141 176.600 -1.090 0.000 0.969 83 K CA -0.849 54.920 56.287 -0.863 0.000 0.842 83 K CB 2.386 34.660 32.500 -0.376 0.000 1.359 83 K HN 0.139 nan 8.250 nan 0.000 0.441 84 I N 0.558 120.856 120.570 -0.455 0.000 2.775 84 I HA 0.080 4.250 4.170 -0.000 0.000 0.290 84 I C 0.945 176.992 176.117 -0.117 0.000 1.203 84 I CA 1.984 63.260 61.300 -0.041 0.000 1.433 84 I CB 0.053 38.149 38.000 0.160 0.000 1.354 84 I HN 0.934 nan 8.210 nan 0.000 0.579 85 G N 5.139 113.924 108.800 -0.025 0.000 2.792 85 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.201 85 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.201 85 G C 0.061 174.924 174.900 -0.062 0.000 1.322 85 G CA 0.011 45.086 45.100 -0.041 0.000 0.910 85 G HN 0.658 nan 8.290 nan 0.000 0.535 86 D N 3.663 123.936 120.400 -0.211 0.000 2.461 86 D HA 0.333 4.973 4.640 -0.000 0.000 0.231 86 D C -1.934 174.360 176.300 -0.009 0.000 1.208 86 D CA 0.225 54.098 54.000 -0.212 0.000 0.879 86 D CB 0.211 40.718 40.800 -0.487 0.000 1.220 86 D HN 0.294 nan 8.370 nan 0.000 0.480 87 P HA 0.069 nan 4.420 nan 0.000 0.271 87 P C -0.554 176.819 177.300 0.122 0.000 1.220 87 P CA -0.261 62.868 63.100 0.048 0.000 0.768 87 P CB 0.540 32.240 31.700 -0.000 0.000 0.848 88 V N 5.520 125.451 119.914 0.028 0.000 2.385 88 V HA 0.004 4.124 4.120 -0.000 0.000 0.269 88 V C 1.839 177.775 176.094 -0.263 0.000 1.043 88 V CA -0.217 62.001 62.300 -0.136 0.000 0.906 88 V CB 0.825 32.451 31.823 -0.328 0.000 0.995 88 V HN 0.505 nan 8.190 nan 0.000 0.467 89 L N 6.175 127.261 121.223 -0.228 0.000 2.021 89 L HA -0.216 4.124 4.340 -0.000 0.000 0.215 89 L C 2.631 179.361 176.870 -0.233 0.000 1.074 89 L CA 2.510 57.211 54.840 -0.231 0.000 0.760 89 L CB -0.775 41.160 42.059 -0.206 0.000 0.889 89 L HN 0.933 nan 8.230 nan 0.000 0.433 90 H N -1.669 117.298 119.070 -0.171 0.000 2.387 90 H HA -0.127 4.429 4.556 0.000 0.000 0.299 90 H C 2.120 177.405 175.328 -0.073 0.000 1.090 90 H CA 1.663 57.638 56.048 -0.123 0.000 1.332 90 H CB -0.488 29.208 29.762 -0.110 0.000 1.386 90 H HN 0.332 nan 8.280 nan 0.000 0.516 91 I N 1.696 122.039 120.570 -0.378 0.000 2.286 91 I HA -0.180 3.990 4.170 -0.000 0.000 0.245 91 I C 2.685 178.747 176.117 -0.092 0.000 1.104 91 I CA 1.056 62.251 61.300 -0.174 0.000 1.397 91 I CB -0.964 36.898 38.000 -0.230 0.000 1.072 91 I HN 0.367 nan 8.210 nan 0.000 0.417 92 E N 1.301 121.427 120.200 -0.123 0.000 2.085 92 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 92 E C 2.393 178.973 176.600 -0.032 0.000 0.994 92 E CA 1.125 57.481 56.400 -0.074 0.000 0.801 92 E CB 0.034 29.666 29.700 -0.113 0.000 0.743 92 E HN 0.436 nan 8.360 nan 0.000 0.453 93 L N 0.394 121.564 121.223 -0.089 0.000 2.156 93 L HA -0.089 4.251 4.340 -0.000 0.000 0.208 93 L C 2.936 179.902 176.870 0.160 0.000 1.095 93 L CA 0.638 55.457 54.840 -0.034 0.000 0.770 93 L CB -0.478 41.467 42.059 -0.190 0.000 0.914 93 L HN 0.119 nan 8.230 nan 0.000 0.439 94 R N 0.915 121.487 120.500 0.121 0.000 2.115 94 R HA -0.120 4.220 4.340 -0.000 0.000 0.230 94 R C 2.260 178.570 176.300 0.016 0.000 1.111 94 R CA 1.323 57.502 56.100 0.132 0.000 0.976 94 R CB -0.077 30.277 30.300 0.089 0.000 0.870 94 R HN 0.325 nan 8.270 nan 0.000 0.445 95 R N -1.244 119.278 120.500 0.036 0.000 2.073 95 R HA -0.138 4.202 4.340 -0.000 0.000 0.229 95 R C 2.001 178.348 176.300 0.079 0.000 1.120 95 R CA 1.573 57.680 56.100 0.012 0.000 0.967 95 R CB -0.444 29.868 30.300 0.020 0.000 0.862 95 R HN 0.275 nan 8.270 nan 0.000 0.436 96 W N 1.736 123.010 121.300 -0.044 0.000 2.338 96 W HA -0.041 4.619 4.660 0.000 0.000 0.304 96 W C 0.378 176.895 176.519 -0.003 0.000 1.212 96 W CA 1.124 58.455 57.345 -0.024 0.000 1.264 96 W CB -0.121 29.321 29.460 -0.029 0.000 1.142 96 W HN -0.019 nan 8.180 nan 0.000 0.512 97 A N 1.470 124.428 122.820 0.229 0.000 2.440 97 A HA 0.043 4.363 4.320 -0.000 0.000 0.251 97 A C 0.871 178.419 177.584 -0.061 0.000 1.089 97 A CA 0.461 52.528 52.037 0.049 0.000 0.779 97 A CB 0.137 19.385 19.000 0.414 0.000 1.022 97 A HN 0.384 nan 8.150 nan 0.000 0.492 98 D N 0.335 120.649 120.400 -0.143 0.000 2.271 98 D HA 0.102 4.742 4.640 -0.000 0.000 0.206 98 D C 0.351 176.787 176.300 0.227 0.000 0.967 98 D CA 1.288 55.315 54.000 0.046 0.000 0.867 98 D CB 0.605 41.378 40.800 -0.045 0.000 0.960 98 D HN 0.329 nan 8.370 nan 0.000 0.509 99 V N 0.536 120.571 119.914 0.202 0.000 3.087 99 V HA 0.491 4.611 4.120 -0.000 0.000 0.306 99 V C -2.129 174.141 176.094 0.294 0.000 1.187 99 V CA -0.948 61.559 62.300 0.346 0.000 0.999 99 V CB 2.735 34.755 31.823 0.329 0.000 1.049 99 V HN -0.087 nan 8.190 nan 0.000 0.431 100 L N 5.882 127.226 121.223 0.201 0.000 2.362 100 L HA 0.880 5.220 4.340 -0.000 0.000 0.275 100 L C -1.294 175.586 176.870 0.016 0.000 0.998 100 L CA -0.170 54.661 54.840 -0.015 0.000 0.820 100 L CB 2.007 43.778 42.059 -0.480 0.000 1.270 100 L HN 0.516 nan 8.230 nan 0.000 0.415 101 V N 6.519 126.445 119.914 0.020 0.000 2.483 101 V HA 0.486 4.606 4.120 -0.000 0.000 0.297 101 V C -0.165 175.958 176.094 0.048 0.000 1.027 101 V CA -0.393 61.944 62.300 0.062 0.000 0.855 101 V CB 1.614 33.426 31.823 -0.019 0.000 0.995 101 V HN 0.621 nan 8.190 nan 0.000 0.424 102 I N 4.379 124.983 120.570 0.057 0.000 2.328 102 I HA 0.759 4.929 4.170 -0.000 0.000 0.287 102 I C 0.219 176.393 176.117 0.094 0.000 1.012 102 I CA -0.305 61.024 61.300 0.049 0.000 1.195 102 I CB 1.454 39.455 38.000 0.002 0.000 1.350 102 I HN 0.715 nan 8.210 nan 0.000 0.464 103 A N 8.730 131.632 122.820 0.135 0.000 2.667 103 A HA 0.610 4.930 4.320 -0.000 0.000 0.291 103 A C -2.945 174.766 177.584 0.211 0.000 1.123 103 A CA -0.985 51.147 52.037 0.158 0.000 0.832 103 A CB 0.894 20.002 19.000 0.179 0.000 1.396 103 A HN 0.338 nan 8.150 nan 0.000 0.401 104 P HA 0.514 nan 4.420 nan 0.000 0.284 104 P C -0.749 176.575 177.300 0.040 0.000 1.258 104 P CA -0.555 62.584 63.100 0.064 0.000 0.824 104 P CB 1.698 33.411 31.700 0.023 0.000 1.038 105 L N 2.242 123.497 121.223 0.052 0.000 2.264 105 L HA 0.314 4.654 4.340 -0.000 0.000 0.287 105 L C 0.421 177.326 176.870 0.059 0.000 1.039 105 L CA -0.192 54.678 54.840 0.050 0.000 0.829 105 L CB 0.097 42.196 42.059 0.067 0.000 1.211 105 L HN 0.444 nan 8.230 nan 0.000 0.427 106 S N 3.697 119.420 115.700 0.039 0.000 2.589 106 S HA 0.448 4.918 4.470 -0.000 0.000 0.265 106 S C 1.435 176.074 174.600 0.065 0.000 1.342 106 S CA -0.047 58.181 58.200 0.046 0.000 1.005 106 S CB 1.194 64.415 63.200 0.035 0.000 0.909 106 S HN 0.877 nan 8.310 nan 0.000 0.555 107 A N 1.942 124.806 122.820 0.072 0.000 1.902 107 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 107 A C 2.118 179.741 177.584 0.066 0.000 1.181 107 A CA 2.015 54.102 52.037 0.083 0.000 0.623 107 A CB -1.527 17.515 19.000 0.071 0.000 0.818 107 A HN 0.921 nan 8.150 nan 0.000 0.443 108 N N -0.606 118.118 118.700 0.041 0.000 2.120 108 N HA -0.108 4.632 4.740 -0.000 0.000 0.188 108 N C 1.680 177.193 175.510 0.006 0.000 1.024 108 N CA 2.205 55.267 53.050 0.020 0.000 0.852 108 N CB -0.450 38.049 38.487 0.020 0.000 1.003 108 N HN 0.381 nan 8.380 nan 0.000 0.424 109 T N 0.735 115.296 114.554 0.012 0.000 2.821 109 T HA -0.084 4.266 4.350 -0.000 0.000 0.267 109 T C 1.759 176.450 174.700 -0.014 0.000 1.046 109 T CA 0.852 62.949 62.100 -0.006 0.000 1.139 109 T CB -0.346 68.519 68.868 -0.004 0.000 0.871 109 T HN 0.186 nan 8.240 nan 0.000 0.454 110 L N 1.652 122.885 121.223 0.016 0.000 2.012 110 L HA 0.021 4.361 4.340 -0.000 0.000 0.210 110 L C 2.493 179.324 176.870 -0.064 0.000 1.073 110 L CA 2.264 57.119 54.840 0.024 0.000 0.748 110 L CB -1.257 40.863 42.059 0.103 0.000 0.891 110 L HN 0.266 nan 8.230 nan 0.000 0.431 111 G N -0.793 107.980 108.800 -0.045 0.000 2.404 111 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.215 111 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.215 111 G C 1.614 176.372 174.900 -0.236 0.000 1.174 111 G CA 0.753 45.703 45.100 -0.250 0.000 0.780 111 G HN 0.456 nan 8.290 nan 0.000 0.537 112 K N -0.005 120.323 120.400 -0.120 0.000 2.097 112 K HA 0.020 4.340 4.320 -0.000 0.000 0.206 112 K C 2.405 178.946 176.600 -0.097 0.000 1.049 112 K CA 0.857 57.086 56.287 -0.097 0.000 0.933 112 K CB -0.221 32.242 32.500 -0.061 0.000 0.717 112 K HN 0.349 nan 8.250 nan 0.000 0.442 113 I N 1.085 121.600 120.570 -0.092 0.000 2.252 113 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 113 I C 2.496 178.557 176.117 -0.093 0.000 1.102 113 I CA 1.037 62.297 61.300 -0.066 0.000 1.385 113 I CB -0.346 37.628 38.000 -0.044 0.000 1.064 113 I HN 0.112 nan 8.210 nan 0.000 0.414 114 A N 0.618 123.328 122.820 -0.184 0.000 2.015 114 A HA -0.044 4.276 4.320 -0.000 0.000 0.219 114 A C 2.282 179.761 177.584 -0.175 0.000 1.163 114 A CA 1.565 53.471 52.037 -0.218 0.000 0.646 114 A CB -1.076 17.666 19.000 -0.429 0.000 0.806 114 A HN 0.474 nan 8.150 nan 0.000 0.448 115 G N -1.582 107.114 108.800 -0.174 0.000 2.813 115 G HA2 0.337 4.297 3.960 -0.000 0.000 0.209 115 G HA3 0.337 4.297 3.960 -0.000 0.000 0.209 115 G C 1.148 176.010 174.900 -0.063 0.000 1.150 115 G CA 0.512 45.547 45.100 -0.109 0.000 0.785 115 G HN 1.569 nan 8.290 nan 0.000 0.535 116 G N -0.224 108.545 108.800 -0.052 0.000 2.221 116 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.265 116 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.265 116 G C 0.339 175.223 174.900 -0.027 0.000 1.041 116 G CA 0.424 45.511 45.100 -0.021 0.000 0.807 116 G HN 0.502 nan 8.290 nan 0.000 0.502 117 L N -1.419 119.778 121.223 -0.042 0.000 2.439 117 L HA 0.654 4.994 4.340 -0.000 0.000 0.259 117 L C 0.958 177.794 176.870 -0.056 0.000 1.129 117 L CA -0.701 54.111 54.840 -0.046 0.000 0.803 117 L CB 1.776 43.806 42.059 -0.049 0.000 1.161 117 L HN 0.318 nan 8.230 nan 0.000 0.462 118 c N 1.579 120.138 118.600 -0.068 0.000 3.287 118 c HA 0.332 4.902 4.570 -0.000 0.000 0.260 118 c C 0.078 174.113 174.090 -0.091 0.000 1.133 118 c CA -0.592 55.673 56.329 -0.107 0.000 1.402 118 c CB -0.800 41.622 42.510 -0.146 0.000 1.832 118 c HN 0.930 nan 8.230 nan 0.000 0.509 119 D N 2.528 122.886 120.400 -0.069 0.000 2.513 119 D HA 0.194 4.834 4.640 -0.000 0.000 0.222 119 D C 0.165 176.450 176.300 -0.025 0.000 1.210 119 D CA 0.160 54.138 54.000 -0.037 0.000 0.825 119 D CB 0.058 40.846 40.800 -0.021 0.000 1.037 119 D HN 0.658 nan 8.370 nan 0.000 0.506 120 N N -0.781 117.886 118.700 -0.055 0.000 3.179 120 N HA 0.081 4.821 4.740 -0.000 0.000 0.250 120 N C 0.288 175.752 175.510 -0.076 0.000 1.507 120 N CA -0.805 52.223 53.050 -0.036 0.000 0.883 120 N CB 0.682 39.160 38.487 -0.015 0.000 1.435 120 N HN -0.117 nan 8.380 nan 0.000 0.532 121 L N -0.128 121.063 121.223 -0.053 0.000 2.012 121 L HA 0.056 4.396 4.340 -0.000 0.000 0.210 121 L C 1.827 178.664 176.870 -0.054 0.000 1.073 121 L CA 1.650 56.456 54.840 -0.057 0.000 0.748 121 L CB -1.001 41.039 42.059 -0.032 0.000 0.891 121 L HN 0.687 nan 8.230 nan 0.000 0.431 122 L N -0.616 120.579 121.223 -0.046 0.000 1.994 122 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 122 L C 2.601 179.436 176.870 -0.058 0.000 1.071 122 L CA 2.646 57.458 54.840 -0.046 0.000 0.745 122 L CB -1.324 40.707 42.059 -0.047 0.000 0.892 122 L HN 0.617 nan 8.230 nan 0.000 0.431 123 T N -4.275 110.239 114.554 -0.067 0.000 2.915 123 T HA -0.167 4.183 4.350 -0.000 0.000 0.269 123 T C 2.009 176.653 174.700 -0.095 0.000 1.071 123 T CA 1.194 63.253 62.100 -0.069 0.000 1.132 123 T CB -1.469 67.360 68.868 -0.065 0.000 0.878 123 T HN 0.427 nan 8.240 nan 0.000 0.479 124 c N 0.753 119.256 118.600 -0.161 0.000 2.450 124 c HA 0.262 4.832 4.570 -0.000 0.000 0.279 124 c C 2.699 176.689 174.090 -0.166 0.000 1.335 124 c CA -0.212 55.927 56.329 -0.318 0.000 1.749 124 c CB -1.278 40.808 42.510 -0.707 0.000 1.963 124 c HN 0.567 nan 8.230 nan 0.000 0.501 125 I N 0.885 121.442 120.570 -0.022 0.000 2.226 125 I HA -0.202 3.968 4.170 -0.000 0.000 0.245 125 I C 2.200 178.414 176.117 0.162 0.000 1.100 125 I CA 1.786 63.161 61.300 0.124 0.000 1.374 125 I CB -0.310 37.758 38.000 0.114 0.000 1.057 125 I HN 0.288 nan 8.210 nan 0.000 0.413 126 I N 0.150 120.749 120.570 0.049 0.000 2.353 126 I HA -0.212 3.958 4.170 -0.000 0.000 0.248 126 I C 2.548 178.735 176.117 0.117 0.000 1.119 126 I CA 0.746 62.070 61.300 0.040 0.000 1.417 126 I CB -0.245 37.722 38.000 -0.055 0.000 1.078 126 I HN 0.120 nan 8.210 nan 0.000 0.421 127 R N 1.774 122.309 120.500 0.057 0.000 2.237 127 R HA 0.003 4.343 4.340 -0.000 0.000 0.219 127 R C 1.716 178.072 176.300 0.093 0.000 1.080 127 R CA 1.293 57.430 56.100 0.062 0.000 0.995 127 R CB -0.418 29.874 30.300 -0.013 0.000 0.875 127 R HN 0.330 nan 8.270 nan 0.000 0.462 128 A N -0.972 121.918 122.820 0.117 0.000 2.308 128 A HA 0.080 4.400 4.320 -0.000 0.000 0.217 128 A C 0.195 177.836 177.584 0.095 0.000 1.216 128 A CA -0.575 51.530 52.037 0.114 0.000 0.864 128 A CB -0.506 18.586 19.000 0.153 0.000 0.902 128 A HN 0.403 nan 8.150 nan 0.000 0.499 129 W N 1.266 122.503 121.300 -0.106 0.000 2.193 129 W HA 0.214 4.875 4.660 0.001 0.000 0.338 129 W C -0.983 175.368 176.519 -0.279 0.000 1.310 129 W CA 0.382 57.575 57.345 -0.253 0.000 1.243 129 W CB 0.572 29.728 29.460 -0.507 0.000 1.165 129 W HN 0.236 nan 8.180 nan 0.000 0.566 130 D N 4.170 124.094 120.400 -0.794 0.000 2.414 130 D HA 0.085 4.725 4.640 -0.000 0.000 0.232 130 D C 0.031 176.059 176.300 -0.454 0.000 1.070 130 D CA -0.480 53.251 54.000 -0.448 0.000 0.839 130 D CB 0.423 41.000 40.800 -0.372 0.000 1.079 130 D HN 0.255 nan 8.370 nan 0.000 0.521 131 Y N 1.748 122.108 120.300 0.101 0.000 2.688 131 Y HA -0.076 4.474 4.550 0.000 0.000 0.311 131 Y C 2.436 178.405 175.900 0.115 0.000 1.185 131 Y CA 1.059 59.290 58.100 0.218 0.000 1.336 131 Y CB -0.238 38.328 38.460 0.177 0.000 1.015 131 Y HN 0.493 nan 8.280 nan 0.000 0.522 132 T N -2.947 111.658 114.554 0.086 0.000 3.023 132 T HA 0.000 4.350 4.350 -0.000 0.000 0.266 132 T C 0.682 175.432 174.700 0.085 0.000 1.093 132 T CA 0.124 62.269 62.100 0.074 0.000 1.129 132 T CB -0.035 68.845 68.868 0.019 0.000 0.899 132 T HN 0.063 nan 8.240 nan 0.000 0.491 133 K N 2.979 123.391 120.400 0.019 0.000 2.205 133 K HA 0.351 4.671 4.320 -0.000 0.000 0.279 133 K C -2.734 174.098 176.600 0.386 0.000 1.027 133 K CA -2.314 54.056 56.287 0.138 0.000 0.932 133 K CB 0.803 33.235 32.500 -0.113 0.000 1.032 133 K HN 0.188 nan 8.250 nan 0.000 0.466 134 P HA 0.049 nan 4.420 nan 0.000 0.268 134 P C -0.889 176.466 177.300 0.093 0.000 1.205 134 P CA -0.027 63.104 63.100 0.052 0.000 0.771 134 P CB 0.602 32.222 31.700 -0.133 0.000 0.858 135 L N 3.935 125.030 121.223 -0.214 0.000 2.446 135 L HA 0.483 4.823 4.340 -0.000 0.000 0.268 135 L C -1.281 175.391 176.870 -0.330 0.000 0.975 135 L CA -0.716 53.960 54.840 -0.274 0.000 0.848 135 L CB 0.625 42.400 42.059 -0.474 0.000 1.225 135 L HN 0.142 nan 8.230 nan 0.000 0.410 136 F N 4.346 124.245 119.950 -0.085 0.000 2.450 136 F HA 0.673 5.200 4.527 -0.000 0.000 0.332 136 F C 0.142 175.930 175.800 -0.021 0.000 1.093 136 F CA -0.664 57.316 58.000 -0.033 0.000 1.003 136 F CB 2.084 41.088 39.000 0.006 0.000 1.151 136 F HN 0.175 nan 8.300 nan 0.000 0.474 137 V N 0.046 120.063 119.914 0.173 0.000 2.709 137 V HA 0.941 5.061 4.120 -0.000 0.000 0.308 137 V C -0.867 175.313 176.094 0.144 0.000 1.062 137 V CA -1.114 61.260 62.300 0.123 0.000 0.901 137 V CB 1.380 33.247 31.823 0.073 0.000 1.003 137 V HN 0.960 nan 8.190 nan 0.000 0.425 138 A N 5.118 128.013 122.820 0.125 0.000 2.508 138 A HA 0.869 5.189 4.320 -0.000 0.000 0.336 138 A C -2.691 174.948 177.584 0.092 0.000 1.360 138 A CA -1.748 50.354 52.037 0.107 0.000 0.841 138 A CB 0.397 19.457 19.000 0.100 0.000 1.136 138 A HN 0.737 nan 8.150 nan 0.000 0.489 139 P HA 0.331 nan 4.420 nan 0.000 0.268 139 P C -0.287 177.053 177.300 0.067 0.000 1.205 139 P CA 0.247 63.435 63.100 0.146 0.000 0.771 139 P CB 1.152 33.045 31.700 0.322 0.000 0.858 140 A N 4.250 127.108 122.820 0.063 0.000 2.457 140 A HA 0.736 5.056 4.320 -0.000 0.000 0.283 140 A C -0.434 177.169 177.584 0.031 0.000 1.166 140 A CA -0.475 51.567 52.037 0.009 0.000 0.740 140 A CB 0.163 19.151 19.000 -0.019 0.000 1.181 140 A HN 0.603 nan 8.150 nan 0.000 0.446 141 M N 1.458 121.090 119.600 0.053 0.000 2.644 141 M HA 0.509 4.989 4.480 -0.000 0.000 0.273 141 M C -0.907 175.433 176.300 0.065 0.000 1.253 141 M CA -0.821 54.521 55.300 0.071 0.000 0.852 141 M CB 1.418 34.105 32.600 0.144 0.000 1.708 141 M HN 0.475 nan 8.290 nan 0.000 0.471 142 N N 0.894 119.626 118.700 0.053 0.000 2.395 142 N HA 0.025 4.765 4.740 -0.000 0.000 0.246 142 N C 0.297 175.868 175.510 0.102 0.000 1.246 142 N CA 0.908 53.991 53.050 0.055 0.000 0.879 142 N CB 1.176 39.689 38.487 0.044 0.000 1.098 142 N HN 0.786 nan 8.380 nan 0.000 0.444 143 T N 3.817 118.429 114.554 0.097 0.000 2.737 143 T HA -0.155 4.195 4.350 -0.000 0.000 0.269 143 T C 1.888 176.648 174.700 0.100 0.000 1.040 143 T CA 1.307 63.486 62.100 0.132 0.000 1.142 143 T CB -0.060 68.906 68.868 0.164 0.000 0.861 143 T HN 0.509 nan 8.240 nan 0.000 0.456 144 L N -0.321 120.948 121.223 0.077 0.000 2.141 144 L HA 0.005 4.345 4.340 -0.000 0.000 0.209 144 L C 2.696 179.583 176.870 0.030 0.000 1.094 144 L CA 1.149 56.014 54.840 0.041 0.000 0.763 144 L CB -0.572 41.516 42.059 0.047 0.000 0.908 144 L HN 0.280 nan 8.230 nan 0.000 0.437 145 M N -1.287 118.351 119.600 0.062 0.000 2.200 145 M HA -0.201 4.279 4.480 -0.000 0.000 0.265 145 M C 2.266 178.591 176.300 0.043 0.000 1.066 145 M CA 1.576 56.908 55.300 0.052 0.000 1.127 145 M CB -0.342 32.302 32.600 0.074 0.000 1.379 145 M HN 0.462 nan 8.290 nan 0.000 0.420 146 W N 1.746 123.013 121.300 -0.055 0.000 2.335 146 W HA -0.243 4.417 4.660 -0.000 0.000 0.311 146 W C 1.330 177.778 176.519 -0.119 0.000 1.213 146 W CA 1.589 58.891 57.345 -0.073 0.000 1.274 146 W CB -0.445 28.971 29.460 -0.073 0.000 1.148 146 W HN 0.259 nan 8.180 nan 0.000 0.498 147 N N 0.877 119.479 118.700 -0.164 0.000 2.494 147 N HA -0.112 4.628 4.740 -0.000 0.000 0.182 147 N C 0.555 175.920 175.510 -0.242 0.000 1.076 147 N CA 0.498 53.374 53.050 -0.290 0.000 0.908 147 N CB -0.795 37.502 38.487 -0.317 0.000 0.967 147 N HN 0.178 nan 8.380 nan 0.000 0.449 148 N N 2.806 121.401 118.700 -0.174 0.000 2.458 148 N HA -0.022 4.718 4.740 -0.000 0.000 0.258 148 N C -1.558 173.822 175.510 -0.217 0.000 1.219 148 N CA -0.901 52.070 53.050 -0.131 0.000 0.902 148 N CB 1.504 39.970 38.487 -0.034 0.000 1.076 148 N HN 0.006 nan 8.380 nan 0.000 0.455 149 P HA -0.144 nan 4.420 nan 0.000 0.220 149 P C 1.051 178.038 177.300 -0.522 0.000 1.144 149 P CA 1.202 64.067 63.100 -0.391 0.000 0.800 149 P CB -0.061 31.380 31.700 -0.431 0.000 0.772 150 F N 0.490 120.253 119.950 -0.311 0.000 2.325 150 F HA -0.070 4.456 4.527 -0.000 0.000 0.299 150 F C 2.513 177.994 175.800 -0.531 0.000 1.090 150 F CA 1.300 58.999 58.000 -0.502 0.000 1.392 150 F CB -1.486 37.207 39.000 -0.510 0.000 1.053 150 F HN -0.083 nan 8.300 nan 0.000 0.521 151 T N -0.540 113.857 114.554 -0.262 0.000 2.652 151 T HA -0.279 4.071 4.350 -0.000 0.000 0.267 151 T C 1.853 176.343 174.700 -0.351 0.000 1.039 151 T CA 1.901 63.795 62.100 -0.343 0.000 1.153 151 T CB -0.307 68.206 68.868 -0.592 0.000 0.863 151 T HN 0.196 nan 8.240 nan 0.000 0.428 152 E N 0.899 120.872 120.200 -0.377 0.000 2.072 152 E HA -0.079 4.271 4.350 -0.000 0.000 0.191 152 E C 2.358 178.852 176.600 -0.177 0.000 0.985 152 E CA 1.123 57.356 56.400 -0.278 0.000 0.801 152 E CB -0.038 29.505 29.700 -0.261 0.000 0.750 152 E HN 0.367 nan 8.360 nan 0.000 0.452 153 R N -0.877 119.501 120.500 -0.203 0.000 2.073 153 R HA -0.112 4.228 4.340 -0.000 0.000 0.234 153 R C 2.448 178.785 176.300 0.060 0.000 1.134 153 R CA 1.802 57.840 56.100 -0.102 0.000 0.952 153 R CB -0.607 29.606 30.300 -0.146 0.000 0.850 153 R HN 0.498 nan 8.270 nan 0.000 0.433 154 H N 0.293 119.361 119.070 -0.004 0.000 2.357 154 H HA -0.047 4.509 4.556 0.000 0.000 0.301 154 H C 2.218 177.529 175.328 -0.028 0.000 1.082 154 H CA 0.949 56.999 56.048 0.003 0.000 1.342 154 H CB 0.026 29.802 29.762 0.024 0.000 1.389 154 H HN 0.092 nan 8.280 nan 0.000 0.511 155 L N 0.396 121.659 121.223 0.066 0.000 2.141 155 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 155 L C 2.476 179.348 176.870 0.004 0.000 1.094 155 L CA 0.515 55.369 54.840 0.023 0.000 0.763 155 L CB -0.189 41.866 42.059 -0.007 0.000 0.908 155 L HN 0.288 nan 8.230 nan 0.000 0.437 156 L N -0.847 120.369 121.223 -0.011 0.000 2.046 156 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 156 L C 2.677 179.537 176.870 -0.017 0.000 1.077 156 L CA 1.235 56.064 54.840 -0.018 0.000 0.747 156 L CB -0.046 41.995 42.059 -0.030 0.000 0.896 156 L HN 0.183 nan 8.230 nan 0.000 0.432 157 S N -0.026 115.674 115.700 -0.001 0.000 2.356 157 S HA -0.152 4.318 4.470 -0.000 0.000 0.223 157 S C 1.852 176.414 174.600 -0.064 0.000 1.032 157 S CA 1.420 59.606 58.200 -0.023 0.000 1.005 157 S CB -0.344 62.853 63.200 -0.006 0.000 0.867 157 S HN 0.377 nan 8.310 nan 0.000 0.449 158 L N 1.165 122.357 121.223 -0.051 0.000 2.083 158 L HA -0.143 4.197 4.340 -0.000 0.000 0.209 158 L C 2.276 179.086 176.870 -0.101 0.000 1.083 158 L CA 1.241 56.030 54.840 -0.085 0.000 0.752 158 L CB -0.856 41.183 42.059 -0.034 0.000 0.899 158 L HN 0.236 nan 8.230 nan 0.000 0.433 159 D N 0.351 120.716 120.400 -0.058 0.000 2.104 159 D HA -0.238 4.402 4.640 -0.000 0.000 0.194 159 D C 2.109 178.367 176.300 -0.069 0.000 0.994 159 D CA 1.289 55.260 54.000 -0.049 0.000 0.830 159 D CB 0.108 40.894 40.800 -0.022 0.000 0.959 159 D HN 0.278 nan 8.370 nan 0.000 0.452 160 E N -0.408 119.747 120.200 -0.075 0.000 2.153 160 E HA -0.127 4.223 4.350 -0.000 0.000 0.194 160 E C 2.185 178.707 176.600 -0.129 0.000 0.988 160 E CA 0.528 56.881 56.400 -0.079 0.000 0.811 160 E CB -0.062 29.599 29.700 -0.065 0.000 0.746 160 E HN 0.284 nan 8.360 nan 0.000 0.466 161 L N -1.133 119.955 121.223 -0.224 0.000 2.291 161 L HA 0.024 4.364 4.340 -0.000 0.000 0.214 161 L C 1.672 178.326 176.870 -0.359 0.000 1.120 161 L CA 0.857 55.440 54.840 -0.428 0.000 0.799 161 L CB 0.040 41.601 42.059 -0.830 0.000 0.925 161 L HN 0.479 nan 8.230 nan 0.000 0.446 162 G N -0.496 108.198 108.800 -0.176 0.000 2.183 162 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.168 162 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.168 162 G C 0.273 175.167 174.900 -0.010 0.000 1.008 162 G CA -0.530 44.549 45.100 -0.034 0.000 0.677 162 G HN 0.145 nan 8.290 nan 0.000 0.498 163 I N 1.518 122.065 120.570 -0.039 0.000 2.993 163 I HA 0.268 4.438 4.170 -0.000 0.000 0.286 163 I C 0.616 176.661 176.117 -0.119 0.000 1.215 163 I CA 0.725 61.995 61.300 -0.051 0.000 1.393 163 I CB 0.755 38.743 38.000 -0.020 0.000 1.371 163 I HN 0.051 nan 8.210 nan 0.000 0.602 164 T N 6.206 120.629 114.554 -0.218 0.000 2.772 164 T HA 0.355 4.705 4.350 -0.000 0.000 0.288 164 T C -0.442 174.264 174.700 0.010 0.000 0.994 164 T CA -0.435 61.560 62.100 -0.175 0.000 0.951 164 T CB 0.968 69.557 68.868 -0.465 0.000 0.933 164 T HN 0.230 nan 8.240 nan 0.000 0.447 165 L N 5.341 126.603 121.223 0.064 0.000 2.319 165 L HA 0.540 4.880 4.340 -0.000 0.000 0.280 165 L C -0.618 176.344 176.870 0.154 0.000 1.099 165 L CA -0.147 54.764 54.840 0.118 0.000 0.828 165 L CB 0.115 42.246 42.059 0.120 0.000 1.150 165 L HN 0.612 nan 8.230 nan 0.000 0.442 166 I N 8.244 128.913 120.570 0.166 0.000 2.313 166 I HA 0.286 4.456 4.170 -0.000 0.000 0.286 166 I C -1.918 174.253 176.117 0.089 0.000 1.091 166 I CA -1.801 59.582 61.300 0.137 0.000 1.216 166 I CB 0.637 38.724 38.000 0.146 0.000 1.434 166 I HN 0.540 nan 8.210 nan 0.000 0.487 167 P HA 0.067 nan 4.420 nan 0.000 0.265 167 P C -2.450 174.797 177.300 -0.087 0.000 1.187 167 P CA -0.771 62.342 63.100 0.022 0.000 0.766 167 P CB -0.245 31.485 31.700 0.049 0.000 0.820 168 P HA 0.228 nan 4.420 nan 0.000 0.274 168 P C 0.014 177.151 177.300 -0.273 0.000 1.256 168 P CA -0.243 62.658 63.100 -0.330 0.000 0.795 168 P CB 0.589 31.907 31.700 -0.637 0.000 1.038 169 I N 0.657 121.104 120.570 -0.205 0.000 2.379 169 I HA 0.154 4.324 4.170 -0.000 0.000 0.290 169 I C 1.190 177.217 176.117 -0.150 0.000 1.063 169 I CA -0.057 61.162 61.300 -0.136 0.000 1.351 169 I CB -0.067 37.882 38.000 -0.086 0.000 1.410 169 I HN 0.221 nan 8.210 nan 0.000 0.505 170 K N 7.148 127.481 120.400 -0.112 0.000 2.213 170 K HA 0.374 4.694 4.320 -0.000 0.000 0.270 170 K C -0.070 176.517 176.600 -0.023 0.000 1.002 170 K CA -0.411 55.836 56.287 -0.067 0.000 0.868 170 K CB 0.556 33.038 32.500 -0.029 0.000 1.093 170 K HN 0.542 nan 8.250 nan 0.000 0.454 171 K N 1.001 121.397 120.400 -0.006 0.000 3.384 171 K HA -0.106 4.214 4.320 -0.000 0.000 0.249 171 K C -0.436 176.155 176.600 -0.015 0.000 1.267 171 K CA 0.249 56.531 56.287 -0.009 0.000 0.906 171 K CB -0.696 31.797 32.500 -0.011 0.000 1.592 171 K HN 0.574 nan 8.250 nan 0.000 0.549 172 R N 1.388 121.874 120.500 -0.023 0.000 2.265 172 R HA 0.296 4.636 4.340 -0.000 0.000 0.314 172 R C 1.107 177.400 176.300 -0.012 0.000 1.053 172 R CA 0.430 56.516 56.100 -0.024 0.000 0.931 172 R CB 0.356 30.632 30.300 -0.040 0.000 1.024 172 R HN 0.273 nan 8.270 nan 0.000 0.457 173 L N 1.722 122.938 121.223 -0.011 0.000 4.596 173 L HA -0.436 3.904 4.340 -0.000 0.000 0.380 173 L C 0.988 177.856 176.870 -0.003 0.000 0.745 173 L CA 2.023 56.859 54.840 -0.005 0.000 2.543 173 L CB -1.065 40.992 42.059 -0.003 0.000 0.940 173 L HN 0.757 nan 8.230 nan 0.000 0.663 174 A N -2.952 119.867 122.820 -0.001 0.000 2.530 174 A HA 0.416 4.736 4.320 -0.000 0.000 0.214 174 A C 1.300 178.872 177.584 -0.020 0.000 1.352 174 A CA 0.841 52.875 52.037 -0.005 0.000 1.035 174 A CB 0.162 19.167 19.000 0.008 0.000 1.296 174 A HN 0.623 nan 8.150 nan 0.000 0.563 175 C N -1.858 117.434 119.300 -0.012 0.000 0.385 175 C HA -0.114 4.346 4.460 -0.000 0.000 0.026 175 C C 2.619 177.558 174.990 -0.085 0.000 0.223 175 C CA 1.391 60.392 59.018 -0.028 0.000 0.515 175 C CB -1.484 26.233 27.740 -0.039 0.000 3.212 175 C HN 2.414 nan 8.230 nan 0.000 1.116 176 G N -0.054 108.647 108.800 -0.164 0.000 2.284 176 G HA2 0.016 3.976 3.960 -0.000 0.000 0.230 176 G HA3 0.016 3.976 3.960 -0.000 0.000 0.230 176 G C -0.300 174.370 174.900 -0.384 0.000 1.021 176 G CA 1.122 46.004 45.100 -0.364 0.000 0.619 176 G HN 2.080 nan 8.290 nan 0.000 0.510 177 D N -1.597 118.695 120.400 -0.179 0.000 3.729 177 D HA -0.049 4.591 4.640 -0.000 0.000 0.242 177 D C 0.324 176.692 176.300 0.113 0.000 1.091 177 D CA 2.074 56.060 54.000 -0.022 0.000 1.096 177 D CB -1.421 39.362 40.800 -0.029 0.000 0.901 177 D HN 1.587 nan 8.370 nan 0.000 0.416 178 Y N -0.798 119.539 120.300 0.062 0.000 3.188 178 Y HA 0.448 4.998 4.550 0.000 0.000 0.332 178 Y C 0.896 176.909 175.900 0.189 0.000 0.953 178 Y CA 0.230 58.389 58.100 0.099 0.000 1.173 178 Y CB -0.442 38.066 38.460 0.081 0.000 1.392 178 Y HN 0.683 nan 8.280 nan 0.000 0.548 179 G N 1.707 110.741 108.800 0.390 0.000 1.937 179 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.075 179 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.075 179 G C 0.340 175.115 174.900 -0.208 0.000 2.264 179 G CA 0.420 45.672 45.100 0.253 0.000 1.288 179 G HN 0.494 nan 8.290 nan 0.000 0.396 180 N N -1.392 117.118 118.700 -0.317 0.000 2.461 180 N HA -0.046 4.694 4.740 -0.000 0.000 0.310 180 N C 1.441 176.771 175.510 -0.301 0.000 1.651 180 N CA 1.974 54.945 53.050 -0.132 0.000 3.277 180 N CB -0.906 37.570 38.487 -0.018 0.000 1.525 180 N HN 2.184 nan 8.380 nan 0.000 1.133 181 G N 1.060 109.450 108.800 -0.683 0.000 2.194 181 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.236 181 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.236 181 G C 0.210 174.957 174.900 -0.255 0.000 0.987 181 G CA 0.924 45.733 45.100 -0.485 0.000 0.635 181 G HN 0.933 nan 8.290 nan 0.000 0.520 182 A N 0.702 123.403 122.820 -0.198 0.000 2.425 182 A HA 0.679 4.999 4.320 -0.000 0.000 0.249 182 A C 0.792 178.302 177.584 -0.124 0.000 1.084 182 A CA 0.686 52.652 52.037 -0.119 0.000 0.781 182 A CB 0.308 19.257 19.000 -0.085 0.000 1.019 182 A HN 1.196 nan 8.150 nan 0.000 0.490 183 M N 2.688 122.244 119.600 -0.073 0.000 2.251 183 M HA 0.329 4.809 4.480 -0.000 0.000 0.343 183 M C 0.812 177.091 176.300 -0.034 0.000 1.245 183 M CA 0.041 55.314 55.300 -0.044 0.000 1.061 183 M CB 0.271 32.870 32.600 -0.002 0.000 1.723 183 M HN 0.919 nan 8.290 nan 0.000 0.449 184 A N 4.855 127.660 122.820 -0.025 0.000 2.586 184 A HA 0.004 4.324 4.320 -0.000 0.000 0.231 184 A C -0.030 177.564 177.584 0.017 0.000 1.055 184 A CA 0.214 52.248 52.037 -0.006 0.000 0.756 184 A CB -0.064 18.947 19.000 0.018 0.000 0.988 184 A HN 0.874 nan 8.150 nan 0.000 0.509 185 E N 2.366 122.575 120.200 0.014 0.000 2.398 185 E HA 0.077 4.427 4.350 -0.000 0.000 0.263 185 E C -1.491 175.136 176.600 0.046 0.000 1.046 185 E CA -1.361 55.054 56.400 0.024 0.000 0.908 185 E CB 0.322 30.030 29.700 0.012 0.000 0.963 185 E HN 0.443 nan 8.360 nan 0.000 0.431 186 P HA -0.267 nan 4.420 nan 0.000 0.216 186 P C 1.480 178.829 177.300 0.081 0.000 1.153 186 P CA 1.686 64.835 63.100 0.082 0.000 0.858 186 P CB 0.083 31.820 31.700 0.061 0.000 0.789 187 S N -0.819 114.912 115.700 0.052 0.000 2.383 187 S HA -0.176 4.294 4.470 -0.000 0.000 0.229 187 S C 1.905 176.523 174.600 0.029 0.000 1.030 187 S CA 1.289 59.522 58.200 0.055 0.000 1.002 187 S CB -1.561 61.655 63.200 0.026 0.000 0.829 187 S HN 0.024 nan 8.310 nan 0.000 0.467 188 L N 1.345 122.578 121.223 0.017 0.000 2.093 188 L HA 0.231 4.571 4.340 -0.000 0.000 0.208 188 L C 2.190 179.063 176.870 0.004 0.000 1.085 188 L CA 1.349 56.187 54.840 -0.003 0.000 0.755 188 L CB -0.647 41.416 42.059 0.007 0.000 0.904 188 L HN 0.384 nan 8.230 nan 0.000 0.435 189 I N -1.531 119.074 120.570 0.059 0.000 2.142 189 I HA -0.330 3.840 4.170 -0.000 0.000 0.240 189 I C 2.401 178.584 176.117 0.111 0.000 1.078 189 I CA 1.682 63.043 61.300 0.102 0.000 1.343 189 I CB -0.618 37.488 38.000 0.177 0.000 1.046 189 I HN 0.346 nan 8.210 nan 0.000 0.405 190 Y N 2.132 122.384 120.300 -0.081 0.000 2.053 190 Y HA -0.366 4.184 4.550 -0.000 0.000 0.277 190 Y C 2.909 178.580 175.900 -0.382 0.000 1.159 190 Y CA 1.715 59.543 58.100 -0.454 0.000 1.125 190 Y CB -0.943 37.140 38.460 -0.627 0.000 0.969 190 Y HN 0.306 nan 8.280 nan 0.000 0.492 191 S N -1.488 113.896 115.700 -0.525 0.000 2.382 191 S HA -0.194 4.276 4.470 -0.000 0.000 0.228 191 S C 1.955 176.339 174.600 -0.359 0.000 1.027 191 S CA 1.716 59.568 58.200 -0.580 0.000 0.991 191 S CB -1.259 61.738 63.200 -0.339 0.000 0.823 191 S HN 0.550 nan 8.310 nan 0.000 0.469 192 T N 2.240 116.669 114.554 -0.208 0.000 2.720 192 T HA -0.033 4.317 4.350 -0.000 0.000 0.268 192 T C 1.899 176.488 174.700 -0.186 0.000 1.037 192 T CA 1.544 63.573 62.100 -0.119 0.000 1.144 192 T CB -0.598 68.234 68.868 -0.061 0.000 0.864 192 T HN 0.314 nan 8.240 nan 0.000 0.444 193 V N 1.250 120.959 119.914 -0.342 0.000 2.323 193 V HA -0.086 4.034 4.120 -0.000 0.000 0.244 193 V C 2.644 178.751 176.094 0.022 0.000 1.041 193 V CA 1.467 63.565 62.300 -0.337 0.000 1.025 193 V CB -0.574 31.175 31.823 -0.123 0.000 0.656 193 V HN 0.338 nan 8.190 nan 0.000 0.451 194 R N -0.051 120.223 120.500 -0.377 0.000 2.081 194 R HA -0.109 4.231 4.340 -0.000 0.000 0.235 194 R C 2.269 178.434 176.300 -0.224 0.000 1.131 194 R CA 1.531 57.220 56.100 -0.686 0.000 0.960 194 R CB -0.285 29.127 30.300 -1.480 0.000 0.856 194 R HN 0.450 nan 8.270 nan 0.000 0.436 195 L N -0.010 121.108 121.223 -0.175 0.000 2.131 195 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 195 L C 2.345 179.272 176.870 0.095 0.000 1.092 195 L CA 1.053 55.863 54.840 -0.049 0.000 0.759 195 L CB -0.522 41.502 42.059 -0.057 0.000 0.903 195 L HN 0.192 nan 8.230 nan 0.000 0.435 196 F N 0.017 120.031 119.950 0.106 0.000 2.051 196 F HA -0.299 4.229 4.527 0.000 0.000 0.296 196 F C 2.416 178.379 175.800 0.272 0.000 1.122 196 F CA 1.592 59.733 58.000 0.234 0.000 1.201 196 F CB -0.544 38.721 39.000 0.443 0.000 0.978 196 F HN 0.131 nan 8.300 nan 0.000 0.472 197 W N 1.845 123.319 121.300 0.290 0.000 2.301 197 W HA -0.286 4.374 4.660 -0.000 0.000 0.325 197 W C 2.107 178.658 176.519 0.054 0.000 1.250 197 W CA 2.421 59.927 57.345 0.269 0.000 1.261 197 W CB -0.639 29.197 29.460 0.626 0.000 1.157 197 W HN 0.189 nan 8.180 nan 0.000 0.473 198 E N -0.122 120.181 120.200 0.172 0.000 2.265 198 E HA -0.161 4.189 4.350 -0.000 0.000 0.196 198 E C 2.098 178.627 176.600 -0.119 0.000 0.996 198 E CA 1.437 57.852 56.400 0.025 0.000 0.832 198 E CB -0.263 29.485 29.700 0.080 0.000 0.756 198 E HN 0.115 nan 8.360 nan 0.000 0.491 199 S N -0.159 115.431 115.700 -0.184 0.000 2.461 199 S HA -0.017 4.453 4.470 -0.000 0.000 0.228 199 S C 0.068 174.484 174.600 -0.307 0.000 1.005 199 S CA 0.341 58.415 58.200 -0.210 0.000 0.942 199 S CB 0.236 63.328 63.200 -0.181 0.000 0.776 199 S HN 0.107 nan 8.310 nan 0.000 0.514 200 Q N -2.879 116.637 119.800 -0.472 0.000 3.506 200 Q HA 0.393 4.733 4.340 -0.000 0.000 0.130 200 Q C -0.429 175.158 176.000 -0.688 0.000 0.979 200 Q CA 0.512 55.998 55.803 -0.528 0.000 1.241 200 Q CB -0.292 28.244 28.738 -0.337 0.000 1.690 200 Q HN 0.162 nan 8.270 nan 0.000 0.591 201 A N 1.824 124.183 122.820 -0.769 0.000 2.511 201 A HA 0.295 4.615 4.320 -0.000 0.000 0.201 201 A C -0.446 176.554 177.584 -0.973 0.000 1.628 201 A CA 0.248 51.764 52.037 -0.867 0.000 1.578 201 A CB 0.218 18.516 19.000 -1.170 0.000 1.443 201 A HN 0.599 nan 8.150 nan 0.000 0.514 202 H N 0.000 118.479 119.070 -0.985 0.000 2.539 202 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 202 H CA 0.000 55.830 56.048 -0.364 0.000 1.023 202 H CB 0.000 29.800 29.762 0.063 0.000 1.292 202 H HN 0.000 nan 8.280 nan 0.000 0.496