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 3ek7_1_A DATA FIRST_RESID 39 DATA SEQUENCE SSRRKWNKTG HAVRAIGRLS SLENVYIMAD KQKNGIKANF KIRHNIEDGG DATA SEQUENCE VQLAYHYQQN TPIGDGPVLL PDNHYLSTQS KLSKDPNEKR DHMVLLEFVT DATA SEQUENCE AAGITLXXXX XXXXXXXXXX XSKGEELFTG VVPILVELDG DVNGHKFSVS DATA SEQUENCE GEGEGDATYG KLTLKFICTT GKLPVPWPTL VTTLXXXVQC FSRYPDHMKQ DATA SEQUENCE HDFFKSAMPE GYIQERTIFF KDDGNYKTRA EVKFEGDTLV NRIELKGIDF DATA SEQUENCE KEDGNILGHK LEYNXXXXLT EEQIAEFKEA FSLFDKDGDG TITTKELGTV DATA SEQUENCE MRSLGQNPTE AELQDMINEV DADGNGTIDF PEFLTMMARK MKDTDSEEEI DATA SEQUENCE REAFRVFDKD GNGYISAAEL RHVMTNLGEK LTDEEVDEMI READIDGDGQ DATA SEQUENCE VNYEEFVQMM T 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 39 S HA 0.000 nan 4.470 nan 0.000 0.327 39 S C 0.000 174.619 174.600 0.032 0.000 1.055 39 S CA 0.000 58.217 58.200 0.028 0.000 1.107 39 S CB 0.000 63.209 63.200 0.016 0.000 0.593 40 S N 1.809 117.540 115.700 0.052 0.000 2.368 40 S HA -0.005 4.473 4.470 0.012 0.000 0.225 40 S C 1.782 176.499 174.600 0.196 0.000 1.030 40 S CA 1.407 59.651 58.200 0.074 0.000 0.999 40 S CB -0.433 62.834 63.200 0.111 0.000 0.844 40 S HN 0.526 nan 8.310 nan 0.000 0.459 41 R N 1.535 122.152 120.500 0.194 0.000 2.083 41 R HA -0.137 4.211 4.340 0.012 0.000 0.237 41 R C 2.587 178.977 176.300 0.151 0.000 1.137 41 R CA 1.573 57.790 56.100 0.195 0.000 0.951 41 R CB -0.265 30.094 30.300 0.099 0.000 0.851 41 R HN 0.323 nan 8.270 nan 0.000 0.434 42 R N 1.068 121.620 120.500 0.086 0.000 2.081 42 R HA -0.162 4.185 4.340 0.012 0.000 0.235 42 R C 1.671 177.985 176.300 0.024 0.000 1.131 42 R CA 1.896 58.026 56.100 0.049 0.000 0.960 42 R CB -0.204 30.117 30.300 0.034 0.000 0.856 42 R HN 0.233 nan 8.270 nan 0.000 0.436 43 K N -0.293 120.109 120.400 0.003 0.000 2.057 43 K HA -0.161 4.166 4.320 0.012 0.000 0.207 43 K C 2.016 178.567 176.600 -0.081 0.000 1.049 43 K CA 1.924 58.164 56.287 -0.078 0.000 0.931 43 K CB -0.294 32.109 32.500 -0.162 0.000 0.714 43 K HN 0.273 nan 8.250 nan 0.000 0.440 44 W N 2.088 123.347 121.300 -0.068 0.000 2.335 44 W HA -0.178 4.489 4.660 0.011 0.000 0.311 44 W C 2.073 178.500 176.519 -0.154 0.000 1.213 44 W CA 0.757 58.052 57.345 -0.085 0.000 1.274 44 W CB -0.361 29.060 29.460 -0.066 0.000 1.148 44 W HN 0.125 nan 8.180 nan 0.000 0.498 45 N N 0.661 119.398 118.700 0.061 0.000 2.084 45 N HA -0.199 4.549 4.740 0.012 0.000 0.190 45 N C 1.570 176.730 175.510 -0.584 0.000 1.030 45 N CA 2.115 54.997 53.050 -0.281 0.000 0.849 45 N CB -0.948 37.431 38.487 -0.179 0.000 1.012 45 N HN 0.358 nan 8.380 nan 0.000 0.423 46 K N 0.317 120.578 120.400 -0.231 0.000 2.057 46 K HA 0.006 4.334 4.320 0.012 0.000 0.206 46 K C 1.688 178.249 176.600 -0.066 0.000 1.050 46 K CA 1.544 57.769 56.287 -0.103 0.000 0.935 46 K CB -0.477 32.018 32.500 -0.009 0.000 0.715 46 K HN -0.056 nan 8.250 nan 0.000 0.439 47 T N 0.685 115.200 114.554 -0.066 0.000 2.708 47 T HA -0.064 4.293 4.350 0.012 0.000 0.266 47 T C 2.039 176.742 174.700 0.005 0.000 1.037 47 T CA 1.413 63.495 62.100 -0.031 0.000 1.146 47 T CB -0.794 68.037 68.868 -0.061 0.000 0.865 47 T HN 0.573 nan 8.240 nan 0.000 0.435 48 G N 1.706 110.502 108.800 -0.006 0.000 2.476 48 G HA2 -0.308 3.659 3.960 0.012 0.000 0.218 48 G HA3 -0.308 3.659 3.960 0.012 0.000 0.218 48 G C 1.383 176.323 174.900 0.068 0.000 1.164 48 G CA 0.959 46.073 45.100 0.024 0.000 0.768 48 G HN 0.496 nan 8.290 nan 0.000 0.560 49 H N 0.948 120.051 119.070 0.054 0.000 2.321 49 H HA 0.050 4.615 4.556 0.014 0.000 0.300 49 H C 2.925 178.268 175.328 0.026 0.000 1.087 49 H CA 1.124 57.193 56.048 0.034 0.000 1.319 49 H CB -0.927 28.852 29.762 0.029 0.000 1.379 49 H HN 0.382 nan 8.280 nan 0.000 0.501 50 A N 0.766 123.673 122.820 0.144 0.000 1.883 50 A HA -0.143 4.185 4.320 0.012 0.000 0.217 50 A C 2.866 180.487 177.584 0.062 0.000 1.186 50 A CA 1.998 54.083 52.037 0.080 0.000 0.624 50 A CB -0.989 18.039 19.000 0.047 0.000 0.822 50 A HN 0.229 nan 8.150 nan 0.000 0.444 51 V N 0.014 119.964 119.914 0.060 0.000 2.332 51 V HA -0.292 3.835 4.120 0.012 0.000 0.248 51 V C 2.657 178.783 176.094 0.053 0.000 1.055 51 V CA 2.332 64.662 62.300 0.051 0.000 1.038 51 V CB -0.846 31.009 31.823 0.053 0.000 0.651 51 V HN 0.520 nan 8.190 nan 0.000 0.450 52 R N -0.128 120.416 120.500 0.072 0.000 2.096 52 R HA -0.115 4.232 4.340 0.012 0.000 0.235 52 R C 2.450 178.778 176.300 0.046 0.000 1.127 52 R CA 1.377 57.516 56.100 0.065 0.000 0.968 52 R CB -0.583 29.772 30.300 0.092 0.000 0.861 52 R HN 0.551 nan 8.270 nan 0.000 0.440 53 A N 1.377 124.227 122.820 0.050 0.000 1.883 53 A HA -0.175 4.152 4.320 0.012 0.000 0.217 53 A C 2.138 179.733 177.584 0.018 0.000 1.186 53 A CA 1.347 53.401 52.037 0.028 0.000 0.624 53 A CB -0.520 18.499 19.000 0.030 0.000 0.822 53 A HN 0.192 nan 8.150 nan 0.000 0.444 54 I N -0.283 120.300 120.570 0.021 0.000 2.208 54 I HA -0.223 3.954 4.170 0.012 0.000 0.245 54 I C 2.672 178.795 176.117 0.011 0.000 1.097 54 I CA 1.145 62.453 61.300 0.013 0.000 1.363 54 I CB -0.561 37.448 38.000 0.015 0.000 1.051 54 I HN 0.406 nan 8.210 nan 0.000 0.413 55 G N 0.581 109.391 108.800 0.017 0.000 2.418 55 G HA2 -0.209 3.758 3.960 0.012 0.000 0.217 55 G HA3 -0.209 3.758 3.960 0.012 0.000 0.217 55 G C 1.819 176.723 174.900 0.007 0.000 1.158 55 G CA 0.421 45.530 45.100 0.015 0.000 0.771 55 G HN 0.292 nan 8.290 nan 0.000 0.545 56 R N -0.273 120.231 120.500 0.007 0.000 2.075 56 R HA 0.120 4.467 4.340 0.012 0.000 0.232 56 R C 2.639 178.934 176.300 -0.007 0.000 1.126 56 R CA 0.758 56.857 56.100 -0.001 0.000 0.963 56 R CB -0.468 29.831 30.300 -0.002 0.000 0.858 56 R HN 0.315 nan 8.270 nan 0.000 0.435 57 L N 0.150 121.370 121.223 -0.006 0.000 2.046 57 L HA -0.163 4.184 4.340 0.012 0.000 0.208 57 L C 2.327 179.187 176.870 -0.017 0.000 1.077 57 L CA 1.176 56.008 54.840 -0.013 0.000 0.747 57 L CB -0.310 41.742 42.059 -0.011 0.000 0.896 57 L HN 0.119 nan 8.230 nan 0.000 0.432 58 S N -0.625 115.069 115.700 -0.011 0.000 2.423 58 S HA -0.061 4.416 4.470 0.012 0.000 0.231 58 S C 0.989 175.583 174.600 -0.010 0.000 1.014 58 S CA 0.754 58.948 58.200 -0.011 0.000 0.965 58 S CB -0.179 63.021 63.200 -0.001 0.000 0.785 58 S HN 0.531 nan 8.310 nan 0.000 0.495 59 S N 2.285 117.978 115.700 -0.010 0.000 2.430 59 S HA 0.642 5.119 4.470 0.012 0.000 0.289 59 S C -0.922 173.670 174.600 -0.013 0.000 1.143 59 S CA -0.840 57.352 58.200 -0.013 0.000 1.067 59 S CB 0.673 63.863 63.200 -0.016 0.000 0.964 59 S HN 0.029 nan 8.310 nan 0.000 0.485 60 L N 2.274 123.497 121.223 -0.001 0.000 2.476 60 L HA 0.521 4.868 4.340 0.012 0.000 0.269 60 L C 0.354 177.238 176.870 0.025 0.000 0.965 60 L CA -0.343 54.506 54.840 0.014 0.000 0.845 60 L CB 0.971 43.074 42.059 0.073 0.000 1.259 60 L HN 0.733 nan 8.230 nan 0.000 0.403 61 E N 0.657 120.846 120.200 -0.018 0.000 2.465 61 E HA 0.165 4.522 4.350 0.012 0.000 0.195 61 E C -0.229 176.322 176.600 -0.083 0.000 1.028 61 E CA -0.288 56.096 56.400 -0.026 0.000 0.899 61 E CB 0.432 30.098 29.700 -0.057 0.000 1.032 61 E HN 0.578 nan 8.360 nan 0.000 0.468 62 N N 0.941 119.561 118.700 -0.133 0.000 2.395 62 N HA -0.020 4.727 4.740 0.012 0.000 0.246 62 N C -0.403 174.844 175.510 -0.438 0.000 1.246 62 N CA 0.260 53.102 53.050 -0.345 0.000 0.879 62 N CB 0.952 39.058 38.487 -0.635 0.000 1.098 62 N HN -0.156 nan 8.380 nan 0.000 0.444 63 V N 3.236 122.838 119.914 -0.520 0.000 2.348 63 V HA 0.129 4.256 4.120 0.012 0.000 0.270 63 V C -0.556 175.312 176.094 -0.378 0.000 1.037 63 V CA -0.421 61.587 62.300 -0.487 0.000 0.872 63 V CB -0.745 30.692 31.823 -0.643 0.000 1.002 63 V HN 0.424 nan 8.190 nan 0.000 0.464 64 Y N 5.394 125.719 120.300 0.042 0.000 2.383 64 Y HA 0.532 5.086 4.550 0.006 0.000 0.344 64 Y C 0.357 176.257 175.900 0.000 0.000 0.986 64 Y CA -0.350 57.768 58.100 0.030 0.000 1.175 64 Y CB 0.856 39.333 38.460 0.028 0.000 1.152 64 Y HN 0.465 nan 8.280 nan 0.000 0.511 65 I N 5.260 125.814 120.570 -0.027 0.000 2.412 65 I HA 0.451 4.628 4.170 0.012 0.000 0.296 65 I C -0.626 175.448 176.117 -0.072 0.000 0.987 65 I CA -0.648 60.591 61.300 -0.102 0.000 1.180 65 I CB 1.267 39.080 38.000 -0.311 0.000 1.340 65 I HN 0.497 nan 8.210 nan 0.000 0.455 66 M N 4.668 124.259 119.600 -0.015 0.000 2.619 66 M HA 0.631 5.118 4.480 0.012 0.000 0.297 66 M C -0.284 176.000 176.300 -0.028 0.000 1.229 66 M CA -0.380 54.924 55.300 0.006 0.000 0.860 66 M CB 1.821 34.438 32.600 0.029 0.000 1.741 66 M HN 0.522 nan 8.290 nan 0.000 0.462 67 A N 0.387 123.201 122.820 -0.009 0.000 2.445 67 A HA 0.418 4.746 4.320 0.012 0.000 0.242 67 A C -0.513 177.038 177.584 -0.054 0.000 1.075 67 A CA 0.047 52.055 52.037 -0.048 0.000 0.777 67 A CB -0.074 18.924 19.000 -0.003 0.000 1.013 67 A HN 0.779 nan 8.150 nan 0.000 0.493 68 D N 1.242 121.585 120.400 -0.094 0.000 2.434 68 D HA 0.270 4.917 4.640 0.012 0.000 0.275 68 D C 0.793 177.060 176.300 -0.055 0.000 1.172 68 D CA -0.272 53.689 54.000 -0.065 0.000 0.916 68 D CB 0.364 41.115 40.800 -0.082 0.000 1.041 68 D HN 0.525 nan 8.370 nan 0.000 0.501 69 K N 0.630 121.014 120.400 -0.027 0.000 2.097 69 K HA -0.105 4.223 4.320 0.012 0.000 0.205 69 K C 1.685 178.282 176.600 -0.005 0.000 1.050 69 K CA 0.696 56.975 56.287 -0.013 0.000 0.938 69 K CB 0.289 32.789 32.500 0.000 0.000 0.718 69 K HN 0.304 nan 8.250 nan 0.000 0.442 70 Q N 1.040 120.838 119.800 -0.004 0.000 2.181 70 Q HA -0.135 4.213 4.340 0.012 0.000 0.205 70 Q C 1.186 177.189 176.000 0.005 0.000 0.980 70 Q CA 1.521 57.326 55.803 0.003 0.000 0.862 70 Q CB 0.042 28.782 28.738 0.003 0.000 0.905 70 Q HN 0.223 nan 8.270 nan 0.000 0.429 71 K N 0.371 120.768 120.400 -0.005 0.000 2.387 71 K HA 0.027 4.354 4.320 0.012 0.000 0.198 71 K C 0.121 176.726 176.600 0.008 0.000 1.022 71 K CA -0.068 56.220 56.287 0.002 0.000 1.128 71 K CB 0.218 32.714 32.500 -0.006 0.000 0.853 71 K HN 0.068 nan 8.250 nan 0.000 0.523 72 N N 0.337 119.041 118.700 0.007 0.000 2.727 72 N HA -0.192 4.555 4.740 0.012 0.000 0.249 72 N C -0.503 175.018 175.510 0.018 0.000 1.048 72 N CA 1.076 54.145 53.050 0.032 0.000 0.714 72 N CB -1.007 37.521 38.487 0.068 0.000 0.959 72 N HN 0.450 nan 8.380 nan 0.000 0.544 73 G N -1.225 107.495 108.800 -0.133 0.000 2.793 73 G HA2 0.674 4.641 3.960 0.012 0.000 0.248 73 G HA3 0.674 4.641 3.960 0.012 0.000 0.248 73 G C -0.712 173.838 174.900 -0.583 0.000 1.198 73 G CA -0.255 44.552 45.100 -0.489 0.000 0.865 73 G HN 0.622 nan 8.290 nan 0.000 0.534 74 I N -1.836 118.308 120.570 -0.709 0.000 3.042 74 I HA 0.828 5.005 4.170 0.012 0.000 0.310 74 I C -0.896 175.083 176.117 -0.230 0.000 1.117 74 I CA -1.239 59.784 61.300 -0.463 0.000 1.003 74 I CB 2.672 40.312 38.000 -0.600 0.000 1.228 74 I HN 0.686 nan 8.210 nan 0.000 0.443 75 K N 2.738 123.075 120.400 -0.105 0.000 2.395 75 K HA 0.966 5.293 4.320 0.012 0.000 0.247 75 K C -1.410 175.224 176.600 0.058 0.000 0.973 75 K CA -0.833 55.457 56.287 0.005 0.000 0.828 75 K CB 2.558 35.081 32.500 0.039 0.000 1.272 75 K HN 0.956 nan 8.250 nan 0.000 0.439 76 A N 1.158 124.060 122.820 0.138 0.000 2.587 76 A HA 0.616 4.943 4.320 0.012 0.000 0.293 76 A C -1.798 175.919 177.584 0.221 0.000 1.087 76 A CA -0.936 51.222 52.037 0.201 0.000 0.692 76 A CB 1.526 20.682 19.000 0.260 0.000 1.291 76 A HN 1.029 nan 8.150 nan 0.000 0.407 77 N N -1.086 117.763 118.700 0.249 0.000 2.331 77 N HA 0.849 5.596 4.740 0.012 0.000 0.280 77 N C -0.880 174.810 175.510 0.300 0.000 1.155 77 N CA -0.682 52.411 53.050 0.072 0.000 0.822 77 N CB 1.848 40.291 38.487 -0.074 0.000 1.619 77 N HN 1.261 nan 8.380 nan 0.000 0.476 78 F N -2.731 117.187 119.950 -0.053 0.000 2.799 78 F HA 0.583 5.119 4.527 0.015 0.000 0.316 78 F C -1.939 173.815 175.800 -0.077 0.000 1.155 78 F CA -1.195 56.788 58.000 -0.028 0.000 0.916 78 F CB 1.291 40.249 39.000 -0.070 0.000 1.294 78 F HN 0.391 nan 8.300 nan 0.000 0.447 79 K N 2.511 122.941 120.400 0.050 0.000 2.324 79 K HA 0.703 5.031 4.320 0.012 0.000 0.253 79 K C -1.452 175.094 176.600 -0.090 0.000 0.932 79 K CA -0.882 55.319 56.287 -0.143 0.000 0.799 79 K CB 2.549 34.886 32.500 -0.271 0.000 1.154 79 K HN 0.451 nan 8.250 nan 0.000 0.425 80 I N 2.484 122.951 120.570 -0.172 0.000 2.412 80 I HA 0.318 4.496 4.170 0.012 0.000 0.296 80 I C -0.097 175.829 176.117 -0.319 0.000 0.987 80 I CA -0.780 60.383 61.300 -0.229 0.000 1.180 80 I CB 1.550 39.390 38.000 -0.266 0.000 1.340 80 I HN 0.505 nan 8.210 nan 0.000 0.455 81 R N 5.120 125.460 120.500 -0.267 0.000 2.233 81 R HA 0.322 4.669 4.340 0.012 0.000 0.334 81 R C -0.678 175.525 176.300 -0.162 0.000 1.037 81 R CA -0.593 55.397 56.100 -0.182 0.000 0.920 81 R CB 0.583 30.825 30.300 -0.097 0.000 1.137 81 R HN 0.443 nan 8.270 nan 0.000 0.492 82 H N 2.201 121.304 119.070 0.056 0.000 2.604 82 H HA 0.138 4.702 4.556 0.014 0.000 0.306 82 H C 0.008 175.369 175.328 0.055 0.000 1.075 82 H CA -0.533 55.558 56.048 0.072 0.000 1.357 82 H CB 0.745 30.577 29.762 0.118 0.000 1.426 82 H HN 0.344 nan 8.280 nan 0.000 0.470 83 N N 3.507 122.305 118.700 0.163 0.000 2.454 83 N HA 0.027 4.774 4.740 0.012 0.000 0.260 83 N C 0.368 175.940 175.510 0.103 0.000 1.218 83 N CA 0.206 53.319 53.050 0.105 0.000 0.904 83 N CB 1.028 39.561 38.487 0.076 0.000 1.065 83 N HN 0.481 nan 8.380 nan 0.000 0.462 84 I N 1.714 122.332 120.570 0.081 0.000 2.365 84 I HA 0.048 4.225 4.170 0.012 0.000 0.291 84 I C 0.885 177.035 176.117 0.055 0.000 1.004 84 I CA -0.688 60.652 61.300 0.066 0.000 1.311 84 I CB 0.811 38.846 38.000 0.059 0.000 1.401 84 I HN 0.154 nan 8.210 nan 0.000 0.491 85 E N 5.521 125.752 120.200 0.051 0.000 2.558 85 E HA -0.087 4.270 4.350 0.012 0.000 0.255 85 E C -0.290 176.332 176.600 0.037 0.000 0.968 85 E CA 0.679 57.107 56.400 0.046 0.000 0.939 85 E CB 0.165 29.891 29.700 0.043 0.000 0.921 85 E HN 0.508 nan 8.360 nan 0.000 0.477 86 D N 1.536 121.956 120.400 0.033 0.000 2.945 86 D HA -0.165 4.483 4.640 0.012 0.000 0.225 86 D C 0.367 176.683 176.300 0.026 0.000 1.158 86 D CA 1.697 55.713 54.000 0.027 0.000 0.805 86 D CB -1.411 39.403 40.800 0.022 0.000 1.098 86 D HN 0.860 nan 8.370 nan 0.000 0.426 87 G N -1.846 106.973 108.800 0.031 0.000 2.742 87 G HA2 0.553 4.520 3.960 0.012 0.000 0.686 87 G HA3 0.553 4.520 3.960 0.012 0.000 0.686 87 G C 0.134 175.054 174.900 0.034 0.000 1.220 87 G CA 0.231 45.349 45.100 0.030 0.000 0.783 87 G HN 1.449 nan 8.290 nan 0.000 0.646 88 G N -1.438 107.384 108.800 0.036 0.000 2.497 88 G HA2 0.488 4.455 3.960 0.012 0.000 0.686 88 G HA3 0.488 4.455 3.960 0.012 0.000 0.686 88 G C -0.810 174.120 174.900 0.050 0.000 1.288 88 G CA 0.244 45.368 45.100 0.040 0.000 0.899 88 G HN 1.912 nan 8.290 nan 0.000 0.608 89 V N 0.523 120.468 119.914 0.052 0.000 2.680 89 V HA 0.731 4.858 4.120 0.012 0.000 0.309 89 V C 0.003 176.146 176.094 0.081 0.000 1.052 89 V CA -0.579 61.759 62.300 0.062 0.000 0.908 89 V CB 1.875 33.718 31.823 0.034 0.000 1.001 89 V HN 1.059 nan 8.190 nan 0.000 0.431 90 Q N 3.592 123.467 119.800 0.124 0.000 2.372 90 Q HA 0.534 4.881 4.340 0.012 0.000 0.259 90 Q C -1.249 174.845 176.000 0.157 0.000 0.993 90 Q CA 0.001 55.905 55.803 0.168 0.000 0.854 90 Q CB 1.201 30.075 28.738 0.227 0.000 1.231 90 Q HN 0.696 nan 8.270 nan 0.000 0.462 91 L N 2.521 123.788 121.223 0.073 0.000 2.371 91 L HA 0.699 5.046 4.340 0.012 0.000 0.272 91 L C -0.307 176.512 176.870 -0.084 0.000 1.124 91 L CA -0.574 54.204 54.840 -0.103 0.000 0.816 91 L CB 1.184 43.086 42.059 -0.263 0.000 1.129 91 L HN 0.813 nan 8.230 nan 0.000 0.448 92 A N 3.674 126.342 122.820 -0.253 0.000 2.466 92 A HA 0.504 4.831 4.320 0.012 0.000 0.291 92 A C -1.383 176.023 177.584 -0.296 0.000 1.234 92 A CA -0.418 51.408 52.037 -0.352 0.000 0.752 92 A CB 0.219 19.035 19.000 -0.306 0.000 1.153 92 A HN 0.537 nan 8.150 nan 0.000 0.458 93 Y N 1.992 122.204 120.300 -0.147 0.000 2.436 93 Y HA 0.369 4.926 4.550 0.012 0.000 0.343 93 Y C 0.485 176.263 175.900 -0.203 0.000 1.008 93 Y CA 0.401 58.447 58.100 -0.090 0.000 1.241 93 Y CB 0.437 38.922 38.460 0.041 0.000 1.153 93 Y HN 0.675 nan 8.280 nan 0.000 0.521 94 H N 2.466 121.241 119.070 -0.491 0.000 2.467 94 H HA 0.378 4.943 4.556 0.014 0.000 0.326 94 H C -1.344 173.562 175.328 -0.704 0.000 1.094 94 H CA -0.955 54.693 56.048 -0.667 0.000 1.253 94 H CB 0.528 29.415 29.762 -1.459 0.000 1.439 94 H HN 0.522 nan 8.280 nan 0.000 0.479 95 Y N 1.255 121.531 120.300 -0.039 0.000 2.361 95 Y HA 0.314 4.872 4.550 0.014 0.000 0.337 95 Y C -0.065 175.873 175.900 0.064 0.000 0.965 95 Y CA -0.698 57.431 58.100 0.048 0.000 1.091 95 Y CB 1.789 40.315 38.460 0.110 0.000 1.182 95 Y HN 0.538 nan 8.280 nan 0.000 0.450 96 Q N 3.908 123.843 119.800 0.225 0.000 2.347 96 Q HA 0.511 4.858 4.340 0.012 0.000 0.271 96 Q C -1.597 174.504 176.000 0.169 0.000 1.064 96 Q CA -0.942 54.990 55.803 0.215 0.000 0.800 96 Q CB 2.246 31.161 28.738 0.294 0.000 1.304 96 Q HN 0.802 nan 8.270 nan 0.000 0.438 97 Q N 2.095 121.980 119.800 0.142 0.000 2.359 97 Q HA 0.613 4.961 4.340 0.012 0.000 0.274 97 Q C -1.573 174.477 176.000 0.083 0.000 1.074 97 Q CA -0.956 54.895 55.803 0.080 0.000 0.810 97 Q CB 1.879 30.655 28.738 0.064 0.000 1.342 97 Q HN 0.506 nan 8.270 nan 0.000 0.427 98 N N 1.006 119.697 118.700 -0.016 0.000 2.258 98 N HA 0.628 5.375 4.740 0.012 0.000 0.299 98 N C -1.631 173.844 175.510 -0.058 0.000 1.047 98 N CA -0.414 52.643 53.050 0.011 0.000 0.814 98 N CB 2.439 40.874 38.487 -0.087 0.000 1.413 98 N HN 0.770 nan 8.380 nan 0.000 0.478 99 T N -1.828 112.832 114.554 0.177 0.000 2.912 99 T HA 0.619 4.976 4.350 0.012 0.000 0.299 99 T C -3.102 171.826 174.700 0.381 0.000 1.052 99 T CA -2.138 60.091 62.100 0.215 0.000 0.996 99 T CB 2.128 71.069 68.868 0.122 0.000 1.070 99 T HN 0.079 nan 8.240 nan 0.000 0.465 100 P HA 0.355 nan 4.420 nan 0.000 0.271 100 P C 0.596 178.015 177.300 0.199 0.000 1.218 100 P CA -0.499 62.781 63.100 0.300 0.000 0.780 100 P CB 0.724 32.551 31.700 0.212 0.000 0.901 101 I N 0.546 121.214 120.570 0.164 0.000 2.480 101 I HA 0.009 4.186 4.170 0.012 0.000 0.251 101 I C 1.575 177.741 176.117 0.083 0.000 1.124 101 I CA 0.999 62.365 61.300 0.111 0.000 1.444 101 I CB -0.482 37.570 38.000 0.086 0.000 1.098 101 I HN 0.427 nan 8.210 nan 0.000 0.428 102 G N -0.303 108.542 108.800 0.076 0.000 2.535 102 G HA2 0.098 4.065 3.960 0.012 0.000 0.303 102 G HA3 0.098 4.065 3.960 0.012 0.000 0.303 102 G C -0.038 174.893 174.900 0.051 0.000 1.237 102 G CA -0.246 44.887 45.100 0.054 0.000 0.986 102 G HN 0.051 nan 8.290 nan 0.000 0.494 103 D N -0.450 119.973 120.400 0.037 0.000 2.366 103 D HA 0.084 4.731 4.640 0.012 0.000 0.205 103 D C 1.726 178.042 176.300 0.027 0.000 1.022 103 D CA 0.296 54.316 54.000 0.034 0.000 0.868 103 D CB 0.194 41.010 40.800 0.026 0.000 0.953 103 D HN 0.435 nan 8.370 nan 0.000 0.514 104 G N 2.590 111.402 108.800 0.019 0.000 2.630 104 G HA2 0.194 4.162 3.960 0.012 0.000 0.236 104 G HA3 0.194 4.162 3.960 0.012 0.000 0.236 104 G C -2.054 172.852 174.900 0.010 0.000 1.248 104 G CA -0.603 44.502 45.100 0.009 0.000 0.844 104 G HN -0.008 nan 8.290 nan 0.000 0.588 105 P HA 0.314 nan 4.420 nan 0.000 0.275 105 P C -0.134 177.162 177.300 -0.007 0.000 1.228 105 P CA -0.177 62.926 63.100 0.005 0.000 0.786 105 P CB 1.393 33.092 31.700 -0.003 0.000 0.927 106 V N 0.086 120.006 119.914 0.010 0.000 3.126 106 V HA 0.550 4.677 4.120 0.012 0.000 0.314 106 V C -0.275 175.825 176.094 0.010 0.000 1.138 106 V CA -1.339 60.953 62.300 -0.013 0.000 1.034 106 V CB 1.600 33.430 31.823 0.010 0.000 1.075 106 V HN 0.284 nan 8.190 nan 0.000 0.442 107 L N 2.440 123.651 121.223 -0.019 0.000 2.290 107 L HA 0.499 4.846 4.340 0.012 0.000 0.284 107 L C -0.536 176.383 176.870 0.082 0.000 1.078 107 L CA -0.284 54.546 54.840 -0.017 0.000 0.815 107 L CB 1.077 43.072 42.059 -0.107 0.000 1.162 107 L HN 0.472 nan 8.230 nan 0.000 0.435 108 L N 5.847 127.099 121.223 0.049 0.000 2.298 108 L HA 0.500 4.848 4.340 0.012 0.000 0.284 108 L C -2.064 174.850 176.870 0.075 0.000 1.013 108 L CA -1.750 53.123 54.840 0.055 0.000 0.824 108 L CB 1.669 43.745 42.059 0.029 0.000 1.221 108 L HN 0.392 nan 8.230 nan 0.000 0.418 109 P HA 0.240 nan 4.420 nan 0.000 0.279 109 P C -1.018 176.459 177.300 0.295 0.000 1.252 109 P CA -0.621 62.665 63.100 0.309 0.000 0.811 109 P CB 1.264 33.188 31.700 0.373 0.000 1.035 110 D N 0.585 121.202 120.400 0.362 0.000 2.360 110 D HA 0.088 4.736 4.640 0.012 0.000 0.242 110 D C 0.269 176.662 176.300 0.155 0.000 1.184 110 D CA 0.232 54.315 54.000 0.138 0.000 0.930 110 D CB -0.054 40.766 40.800 0.034 0.000 1.161 110 D HN 0.242 nan 8.370 nan 0.000 0.447 111 N N 1.628 120.397 118.700 0.116 0.000 2.412 111 N HA 0.047 4.795 4.740 0.012 0.000 0.258 111 N C 0.141 175.763 175.510 0.187 0.000 1.236 111 N CA 0.488 53.616 53.050 0.129 0.000 0.882 111 N CB 0.164 38.712 38.487 0.101 0.000 1.066 111 N HN 0.455 nan 8.380 nan 0.000 0.465 112 H N -0.500 118.620 119.070 0.083 0.000 2.984 112 H HA 0.448 5.009 4.556 0.008 0.000 0.277 112 H C -1.242 174.166 175.328 0.133 0.000 1.502 112 H CA -0.845 55.236 56.048 0.056 0.000 1.195 112 H CB 0.780 30.491 29.762 -0.084 0.000 1.866 112 H HN 0.513 nan 8.280 nan 0.000 0.594 113 Y N -0.528 119.718 120.300 -0.090 0.000 2.615 113 Y HA 0.692 5.237 4.550 -0.008 0.000 0.341 113 Y C -1.725 174.056 175.900 -0.199 0.000 1.089 113 Y CA -1.443 56.471 58.100 -0.310 0.000 1.049 113 Y CB 1.564 39.667 38.460 -0.595 0.000 1.296 113 Y HN 0.493 nan 8.280 nan 0.000 0.470 114 L N 2.734 123.870 121.223 -0.144 0.000 2.322 114 L HA 0.607 4.955 4.340 0.012 0.000 0.281 114 L C -0.212 176.610 176.870 -0.080 0.000 1.014 114 L CA -0.929 53.807 54.840 -0.173 0.000 0.815 114 L CB 1.996 43.946 42.059 -0.181 0.000 1.247 114 L HN 0.821 nan 8.230 nan 0.000 0.421 115 S N 1.784 117.446 115.700 -0.063 0.000 2.449 115 S HA 0.646 5.124 4.470 0.012 0.000 0.310 115 S C -0.463 174.110 174.600 -0.046 0.000 1.096 115 S CA -0.352 57.839 58.200 -0.014 0.000 1.095 115 S CB 1.277 64.518 63.200 0.069 0.000 1.007 115 S HN 0.592 nan 8.310 nan 0.000 0.474 116 T N 4.799 119.320 114.554 -0.056 0.000 2.863 116 T HA 0.553 4.911 4.350 0.012 0.000 0.285 116 T C -1.112 173.589 174.700 0.002 0.000 1.009 116 T CA -0.787 61.294 62.100 -0.032 0.000 0.989 116 T CB 1.512 70.329 68.868 -0.084 0.000 1.004 116 T HN 0.778 nan 8.240 nan 0.000 0.455 117 Q N 0.794 120.629 119.800 0.059 0.000 2.292 117 Q HA 0.750 5.098 4.340 0.012 0.000 0.270 117 Q C -1.394 174.665 176.000 0.097 0.000 1.024 117 Q CA -0.901 54.946 55.803 0.073 0.000 0.768 117 Q CB 1.699 30.492 28.738 0.092 0.000 1.250 117 Q HN 0.408 nan 8.270 nan 0.000 0.447 118 S N 2.278 118.010 115.700 0.053 0.000 2.503 118 S HA 0.554 5.031 4.470 0.012 0.000 0.301 118 S C -1.023 173.596 174.600 0.031 0.000 1.087 118 S CA -0.846 57.375 58.200 0.035 0.000 1.042 118 S CB 1.506 64.714 63.200 0.014 0.000 1.043 118 S HN 0.489 nan 8.310 nan 0.000 0.489 119 K N 2.790 123.206 120.400 0.027 0.000 2.463 119 K HA 0.468 4.795 4.320 0.012 0.000 0.255 119 K C -1.862 174.723 176.600 -0.024 0.000 0.942 119 K CA -0.627 55.668 56.287 0.013 0.000 0.814 119 K CB 0.985 33.519 32.500 0.056 0.000 1.122 119 K HN 0.445 nan 8.250 nan 0.000 0.425 120 L N 2.409 123.574 121.223 -0.096 0.000 2.322 120 L HA 0.485 4.833 4.340 0.012 0.000 0.279 120 L C 0.174 177.021 176.870 -0.038 0.000 1.036 120 L CA 0.058 54.789 54.840 -0.183 0.000 0.807 120 L CB 1.655 43.363 42.059 -0.585 0.000 1.226 120 L HN 0.828 nan 8.230 nan 0.000 0.433 121 S N 1.196 116.968 115.700 0.120 0.000 2.656 121 S HA 0.779 5.257 4.470 0.012 0.000 0.273 121 S C -1.250 173.464 174.600 0.190 0.000 1.168 121 S CA -1.137 57.188 58.200 0.208 0.000 0.817 121 S CB 2.055 65.317 63.200 0.102 0.000 1.146 121 S HN 0.285 nan 8.310 nan 0.000 0.475 122 K N 0.860 121.326 120.400 0.109 0.000 2.267 122 K HA 0.517 4.844 4.320 0.012 0.000 0.246 122 K C -1.474 175.239 176.600 0.189 0.000 0.954 122 K CA -0.582 55.755 56.287 0.084 0.000 0.824 122 K CB 1.574 34.044 32.500 -0.049 0.000 1.167 122 K HN 0.792 nan 8.250 nan 0.000 0.431 123 D N 2.923 123.542 120.400 0.365 0.000 2.313 123 D HA 0.168 4.815 4.640 0.012 0.000 0.239 123 D C -1.528 174.785 176.300 0.023 0.000 1.142 123 D CA -2.072 51.967 54.000 0.065 0.000 0.847 123 D CB 1.322 42.042 40.800 -0.132 0.000 1.082 123 D HN 0.080 nan 8.370 nan 0.000 0.480 124 P HA -0.053 nan 4.420 nan 0.000 0.221 124 P C 0.157 177.439 177.300 -0.029 0.000 1.150 124 P CA 0.572 63.673 63.100 0.001 0.000 0.800 124 P CB 0.394 32.094 31.700 0.000 0.000 0.787 125 N N 0.194 118.859 118.700 -0.058 0.000 2.295 125 N HA 0.059 4.806 4.740 0.012 0.000 0.221 125 N C 0.058 175.499 175.510 -0.115 0.000 1.129 125 N CA 0.224 53.233 53.050 -0.069 0.000 0.836 125 N CB -0.012 38.439 38.487 -0.060 0.000 1.040 125 N HN 0.249 nan 8.380 nan 0.000 0.494 126 E N 0.374 120.464 120.200 -0.184 0.000 2.145 126 E HA 0.280 4.638 4.350 0.012 0.000 0.270 126 E C 0.336 176.840 176.600 -0.160 0.000 0.906 126 E CA -0.405 55.818 56.400 -0.295 0.000 0.761 126 E CB 1.264 30.506 29.700 -0.763 0.000 1.116 126 E HN -0.310 nan 8.360 nan 0.000 0.408 127 K N 2.415 122.765 120.400 -0.082 0.000 2.323 127 K HA 0.255 4.583 4.320 0.012 0.000 0.197 127 K C 0.084 176.707 176.600 0.038 0.000 1.043 127 K CA 0.321 56.602 56.287 -0.010 0.000 0.997 127 K CB 0.289 32.782 32.500 -0.011 0.000 0.807 127 K HN 0.403 nan 8.250 nan 0.000 0.497 128 R N 1.213 121.733 120.500 0.033 0.000 2.582 128 R HA 0.052 4.399 4.340 0.012 0.000 0.271 128 R C -0.357 176.090 176.300 0.245 0.000 1.078 128 R CA -0.441 55.723 56.100 0.106 0.000 1.127 128 R CB 0.314 30.666 30.300 0.086 0.000 1.038 128 R HN 0.028 nan 8.270 nan 0.000 0.500 129 D N 2.211 122.762 120.400 0.253 0.000 2.417 129 D HA 0.002 4.649 4.640 0.012 0.000 0.250 129 D C -0.499 176.110 176.300 0.515 0.000 1.166 129 D CA 0.664 54.872 54.000 0.346 0.000 0.881 129 D CB 0.375 41.343 40.800 0.280 0.000 1.164 129 D HN 0.536 nan 8.370 nan 0.000 0.467 130 H N 1.519 120.681 119.070 0.154 0.000 2.981 130 H HA 0.502 5.065 4.556 0.012 0.000 0.327 130 H C -1.637 173.135 175.328 -0.927 0.000 1.342 130 H CA -1.132 54.749 56.048 -0.279 0.000 1.123 130 H CB 0.957 30.637 29.762 -0.137 0.000 1.851 130 H HN 0.416 nan 8.280 nan 0.000 0.531 131 M N 2.529 121.558 119.600 -0.951 0.000 2.271 131 M HA 0.429 4.916 4.480 0.012 0.000 0.285 131 M C -2.050 174.185 176.300 -0.110 0.000 1.059 131 M CA -0.732 54.177 55.300 -0.652 0.000 0.940 131 M CB 1.881 33.933 32.600 -0.913 0.000 1.636 131 M HN 0.390 nan 8.290 nan 0.000 0.460 132 V N 5.092 125.011 119.914 0.007 0.000 2.472 132 V HA 0.638 4.766 4.120 0.012 0.000 0.290 132 V C -0.868 175.257 176.094 0.051 0.000 1.037 132 V CA -0.717 61.607 62.300 0.041 0.000 0.908 132 V CB 1.574 33.428 31.823 0.052 0.000 0.985 132 V HN 0.772 nan 8.190 nan 0.000 0.454 133 L N 5.504 126.756 121.223 0.049 0.000 2.431 133 L HA 0.772 5.120 4.340 0.012 0.000 0.266 133 L C -1.290 175.575 176.870 -0.009 0.000 0.978 133 L CA -0.477 54.396 54.840 0.055 0.000 0.822 133 L CB 1.809 43.977 42.059 0.182 0.000 1.310 133 L HN 0.623 nan 8.230 nan 0.000 0.409 134 L N 4.027 125.234 121.223 -0.026 0.000 2.381 134 L HA 0.711 5.059 4.340 0.012 0.000 0.274 134 L C -1.147 175.655 176.870 -0.113 0.000 0.988 134 L CA 0.076 54.860 54.840 -0.094 0.000 0.824 134 L CB 1.774 43.810 42.059 -0.039 0.000 1.263 134 L HN 0.801 nan 8.230 nan 0.000 0.410 135 E N 3.628 123.672 120.200 -0.260 0.000 2.314 135 E HA 0.561 4.918 4.350 0.012 0.000 0.272 135 E C -1.952 174.394 176.600 -0.423 0.000 0.884 135 E CA -0.567 55.722 56.400 -0.185 0.000 0.753 135 E CB 1.495 31.146 29.700 -0.082 0.000 1.213 135 E HN 0.501 nan 8.360 nan 0.000 0.432 136 F N 2.433 122.411 119.950 0.046 0.000 2.507 136 F HA 0.504 5.039 4.527 0.014 0.000 0.325 136 F C -0.631 175.182 175.800 0.022 0.000 1.116 136 F CA -0.780 57.259 58.000 0.064 0.000 0.930 136 F CB 1.961 41.016 39.000 0.093 0.000 1.146 136 F HN 0.123 nan 8.300 nan 0.000 0.447 137 V N 1.771 121.784 119.914 0.166 0.000 2.588 137 V HA 0.740 4.867 4.120 0.012 0.000 0.304 137 V C -0.482 175.628 176.094 0.026 0.000 1.042 137 V CA -0.753 61.579 62.300 0.054 0.000 0.877 137 V CB 2.158 33.977 31.823 -0.007 0.000 0.996 137 V HN 0.839 nan 8.190 nan 0.000 0.425 138 T N 1.307 115.832 114.554 -0.048 0.000 2.900 138 T HA 0.872 5.230 4.350 0.012 0.000 0.295 138 T C -0.371 174.169 174.700 -0.267 0.000 1.044 138 T CA -0.431 61.598 62.100 -0.119 0.000 0.995 138 T CB 2.007 70.837 68.868 -0.063 0.000 1.072 138 T HN 1.093 nan 8.240 nan 0.000 0.473 139 A N 1.532 124.081 122.820 -0.452 0.000 2.304 139 A HA 0.999 5.326 4.320 0.012 0.000 0.301 139 A C 0.350 177.634 177.584 -0.500 0.000 1.132 139 A CA -0.196 51.464 52.037 -0.629 0.000 0.819 139 A CB 0.385 18.595 19.000 -1.316 0.000 1.094 139 A HN 1.873 nan 8.150 nan 0.000 0.492 140 A N -0.489 121.973 122.820 -0.598 0.000 2.506 140 A HA 0.773 5.101 4.320 0.012 0.000 0.305 140 A C 0.611 177.818 177.584 -0.628 0.000 1.166 140 A CA 0.022 51.714 52.037 -0.575 0.000 0.638 140 A CB -0.171 18.434 19.000 -0.658 0.000 1.336 140 A HN 2.637 nan 8.150 nan 0.000 0.493 141 G N -1.425 107.187 108.800 -0.313 0.000 2.175 141 G HA2 -0.113 3.854 3.960 0.012 0.000 0.244 141 G HA3 -0.113 3.854 3.960 0.012 0.000 0.244 141 G C -0.070 174.875 174.900 0.074 0.000 0.982 141 G CA 0.345 45.475 45.100 0.051 0.000 0.641 141 G HN 1.121 nan 8.290 nan 0.000 0.527 142 I N 1.485 122.069 120.570 0.025 0.000 2.418 142 I HA 0.364 4.541 4.170 0.012 0.000 0.287 142 I C 0.522 176.758 176.117 0.197 0.000 1.008 142 I CA -0.697 60.632 61.300 0.048 0.000 1.104 142 I CB 2.038 39.974 38.000 -0.108 0.000 1.264 142 I HN 0.086 nan 8.210 nan 0.000 0.438 143 T N 6.419 121.051 114.554 0.129 0.000 2.901 143 T HA 0.636 4.993 4.350 0.012 0.000 0.301 143 T C -0.397 174.331 174.700 0.048 0.000 1.012 143 T CA 0.485 62.633 62.100 0.079 0.000 1.135 143 T CB 0.127 69.021 68.868 0.044 0.000 0.936 143 T HN 0.451 nan 8.240 nan 0.000 0.539 161 K N 0.536 120.917 120.400 -0.032 0.000 2.097 161 K HA -0.043 4.285 4.320 0.012 0.000 0.206 161 K C 2.146 178.735 176.600 -0.017 0.000 1.049 161 K CA 1.534 57.803 56.287 -0.029 0.000 0.933 161 K CB -0.813 31.666 32.500 -0.035 0.000 0.717 161 K HN 0.769 nan 8.250 nan 0.000 0.442 162 G N 1.552 110.351 108.800 -0.001 0.000 2.450 162 G HA2 -0.302 3.665 3.960 0.012 0.000 0.220 162 G HA3 -0.302 3.665 3.960 0.012 0.000 0.220 162 G C 1.333 176.334 174.900 0.169 0.000 1.130 162 G CA 0.827 45.966 45.100 0.065 0.000 0.760 162 G HN 0.400 nan 8.290 nan 0.000 0.557 163 E N 0.591 120.851 120.200 0.100 0.000 2.204 163 E HA -0.119 4.239 4.350 0.012 0.000 0.195 163 E C 2.237 178.932 176.600 0.159 0.000 0.990 163 E CA 1.065 57.551 56.400 0.143 0.000 0.821 163 E CB -0.101 29.620 29.700 0.035 0.000 0.750 163 E HN 0.639 nan 8.360 nan 0.000 0.477 164 E N 0.185 120.423 120.200 0.063 0.000 2.204 164 E HA -0.170 4.187 4.350 0.012 0.000 0.195 164 E C 1.985 178.569 176.600 -0.028 0.000 0.990 164 E CA 0.718 57.126 56.400 0.013 0.000 0.821 164 E CB -0.075 29.608 29.700 -0.029 0.000 0.750 164 E HN 0.397 nan 8.360 nan 0.000 0.477 165 L N -0.286 120.885 121.223 -0.086 0.000 2.456 165 L HA -0.074 4.273 4.340 0.012 0.000 0.224 165 L C 1.095 177.746 176.870 -0.366 0.000 1.148 165 L CA 0.702 55.332 54.840 -0.351 0.000 0.825 165 L CB -0.016 41.627 42.059 -0.693 0.000 0.937 165 L HN 0.089 nan 8.230 nan 0.000 0.450 166 F N -1.662 118.311 119.950 0.038 0.000 2.698 166 F HA 0.064 4.600 4.527 0.015 0.000 0.304 166 F C 2.158 178.013 175.800 0.092 0.000 1.108 166 F CA 0.071 58.130 58.000 0.098 0.000 1.263 166 F CB -0.247 38.779 39.000 0.043 0.000 1.013 166 F HN -0.016 nan 8.300 nan 0.000 0.532 167 T N -2.571 112.085 114.554 0.170 0.000 2.915 167 T HA 0.122 4.480 4.350 0.012 0.000 0.269 167 T C 1.337 176.104 174.700 0.112 0.000 1.071 167 T CA 1.029 63.198 62.100 0.116 0.000 1.132 167 T CB -0.306 68.600 68.868 0.063 0.000 0.878 167 T HN 0.229 nan 8.240 nan 0.000 0.479 168 G N 0.461 109.334 108.800 0.121 0.000 3.119 168 G HA2 0.565 4.533 3.960 0.012 0.000 0.206 168 G HA3 0.565 4.533 3.960 0.012 0.000 0.206 168 G C -1.014 173.989 174.900 0.172 0.000 1.313 168 G CA -0.729 44.446 45.100 0.125 0.000 1.010 168 G HN 0.243 nan 8.290 nan 0.000 0.578 169 V N 0.128 120.125 119.914 0.139 0.000 2.530 169 V HA 0.409 4.536 4.120 0.012 0.000 0.282 169 V C -0.129 176.043 176.094 0.130 0.000 1.048 169 V CA -0.266 62.113 62.300 0.131 0.000 0.997 169 V CB 1.077 32.945 31.823 0.075 0.000 0.987 169 V HN 0.361 nan 8.190 nan 0.000 0.477 170 V N 7.279 127.292 119.914 0.164 0.000 2.487 170 V HA 0.412 4.540 4.120 0.012 0.000 0.298 170 V C -2.300 173.842 176.094 0.080 0.000 1.028 170 V CA -1.891 60.523 62.300 0.191 0.000 0.860 170 V CB 2.177 34.238 31.823 0.398 0.000 0.991 170 V HN 0.739 nan 8.190 nan 0.000 0.427 171 P HA 0.385 nan 4.420 nan 0.000 0.271 171 P C -0.879 176.412 177.300 -0.014 0.000 1.218 171 P CA 0.056 63.153 63.100 -0.005 0.000 0.780 171 P CB 1.026 32.730 31.700 0.006 0.000 0.901 172 I N 2.410 122.941 120.570 -0.065 0.000 2.545 172 I HA 0.395 4.572 4.170 0.012 0.000 0.292 172 I C -0.339 175.743 176.117 -0.058 0.000 1.040 172 I CA -1.077 60.188 61.300 -0.058 0.000 1.068 172 I CB 2.060 39.994 38.000 -0.109 0.000 1.251 172 I HN 0.161 nan 8.210 nan 0.000 0.424 173 L N 7.545 128.752 121.223 -0.027 0.000 2.365 173 L HA 0.764 5.111 4.340 0.012 0.000 0.273 173 L C -1.217 175.674 176.870 0.035 0.000 1.000 173 L CA -0.488 54.344 54.840 -0.012 0.000 0.819 173 L CB 1.982 44.038 42.059 -0.006 0.000 1.284 173 L HN 0.335 nan 8.230 nan 0.000 0.418 174 V N 3.934 123.894 119.914 0.077 0.000 2.588 174 V HA 0.597 4.725 4.120 0.012 0.000 0.304 174 V C -0.783 175.409 176.094 0.164 0.000 1.042 174 V CA -0.621 61.779 62.300 0.167 0.000 0.877 174 V CB 1.858 33.900 31.823 0.364 0.000 0.996 174 V HN 0.806 nan 8.190 nan 0.000 0.425 175 E N 4.299 124.576 120.200 0.128 0.000 2.246 175 E HA 0.621 4.979 4.350 0.012 0.000 0.266 175 E C -1.347 175.300 176.600 0.079 0.000 0.880 175 E CA -0.629 55.832 56.400 0.102 0.000 0.762 175 E CB 3.183 32.918 29.700 0.059 0.000 1.180 175 E HN 0.540 nan 8.360 nan 0.000 0.416 176 L N 2.713 123.977 121.223 0.068 0.000 2.381 176 L HA 0.484 4.831 4.340 0.012 0.000 0.274 176 L C -1.535 175.279 176.870 -0.093 0.000 0.988 176 L CA -0.684 54.155 54.840 -0.002 0.000 0.824 176 L CB 1.404 43.478 42.059 0.026 0.000 1.263 176 L HN 0.424 nan 8.230 nan 0.000 0.410 177 D N 4.043 124.348 120.400 -0.159 0.000 2.344 177 D HA 0.611 5.259 4.640 0.012 0.000 0.239 177 D C -0.258 175.784 176.300 -0.430 0.000 1.064 177 D CA 0.020 53.864 54.000 -0.261 0.000 0.829 177 D CB 2.215 42.924 40.800 -0.152 0.000 1.129 177 D HN 0.710 nan 8.370 nan 0.000 0.506 178 G N 0.657 108.953 108.800 -0.839 0.000 2.533 178 G HA2 0.495 4.462 3.960 0.012 0.000 0.304 178 G HA3 0.495 4.462 3.960 0.012 0.000 0.304 178 G C -1.349 173.109 174.900 -0.737 0.000 1.263 178 G CA -0.506 43.941 45.100 -1.088 0.000 0.964 178 G HN 0.270 nan 8.290 nan 0.000 0.479 179 D N 0.475 120.686 120.400 -0.315 0.000 2.479 179 D HA 0.371 5.019 4.640 0.012 0.000 0.246 179 D C -1.151 175.203 176.300 0.089 0.000 1.336 179 D CA -0.273 53.700 54.000 -0.046 0.000 0.967 179 D CB 1.741 42.512 40.800 -0.048 0.000 1.275 179 D HN 0.179 nan 8.370 nan 0.000 0.577 180 V N 4.543 124.584 119.914 0.213 0.000 2.378 180 V HA 0.320 4.448 4.120 0.012 0.000 0.288 180 V C 0.411 176.639 176.094 0.223 0.000 1.016 180 V CA -0.824 61.587 62.300 0.185 0.000 0.840 180 V CB 1.148 32.990 31.823 0.031 0.000 0.994 180 V HN 0.654 nan 8.190 nan 0.000 0.431 181 N N 4.079 122.923 118.700 0.240 0.000 2.710 181 N HA -0.227 4.520 4.740 0.012 0.000 0.249 181 N C 1.200 176.768 175.510 0.096 0.000 1.059 181 N CA 1.820 54.997 53.050 0.211 0.000 0.720 181 N CB -0.998 37.652 38.487 0.271 0.000 0.983 181 N HN 1.453 nan 8.380 nan 0.000 0.544 182 G N -2.000 106.831 108.800 0.053 0.000 2.179 182 G HA2 -0.329 3.638 3.960 0.012 0.000 0.260 182 G HA3 -0.329 3.638 3.960 0.012 0.000 0.260 182 G C -0.244 174.568 174.900 -0.147 0.000 0.977 182 G CA 0.349 45.414 45.100 -0.058 0.000 0.641 182 G HN 0.674 nan 8.290 nan 0.000 0.533 183 H N 1.556 120.659 119.070 0.055 0.000 2.864 183 H HA 0.281 4.844 4.556 0.012 0.000 0.281 183 H C 0.363 175.769 175.328 0.131 0.000 1.093 183 H CA 0.057 56.146 56.048 0.069 0.000 1.453 183 H CB 0.797 30.584 29.762 0.041 0.000 1.462 183 H HN 0.105 nan 8.280 nan 0.000 0.480 184 K N 4.256 124.751 120.400 0.159 0.000 2.218 184 K HA 0.265 4.592 4.320 0.012 0.000 0.276 184 K C 0.027 176.744 176.600 0.194 0.000 1.022 184 K CA -0.366 55.973 56.287 0.087 0.000 0.946 184 K CB 0.851 33.358 32.500 0.011 0.000 1.000 184 K HN 0.489 nan 8.250 nan 0.000 0.468 185 F N -2.406 117.524 119.950 -0.035 0.000 2.686 185 F HA 0.595 5.129 4.527 0.012 0.000 0.311 185 F C -0.918 174.856 175.800 -0.044 0.000 1.128 185 F CA -0.921 57.051 58.000 -0.047 0.000 0.946 185 F CB 1.410 40.354 39.000 -0.092 0.000 1.336 185 F HN 0.218 nan 8.300 nan 0.000 0.457 186 S N 0.934 116.690 115.700 0.092 0.000 2.548 186 S HA 0.836 5.314 4.470 0.012 0.000 0.286 186 S C -1.475 173.237 174.600 0.186 0.000 1.098 186 S CA -0.747 57.475 58.200 0.036 0.000 0.930 186 S CB 2.113 65.327 63.200 0.022 0.000 1.070 186 S HN 0.650 nan 8.310 nan 0.000 0.480 187 V N 2.447 122.469 119.914 0.180 0.000 2.709 187 V HA 0.792 4.919 4.120 0.012 0.000 0.308 187 V C -0.386 175.865 176.094 0.262 0.000 1.062 187 V CA -0.673 61.799 62.300 0.287 0.000 0.901 187 V CB 2.053 34.086 31.823 0.350 0.000 1.003 187 V HN 0.977 nan 8.190 nan 0.000 0.425 188 S N 2.664 118.537 115.700 0.289 0.000 2.542 188 S HA 0.966 5.443 4.470 0.012 0.000 0.293 188 S C -0.357 174.399 174.600 0.260 0.000 1.089 188 S CA -0.197 58.141 58.200 0.230 0.000 0.961 188 S CB 2.158 65.434 63.200 0.128 0.000 1.062 188 S HN 1.326 nan 8.310 nan 0.000 0.483 189 G N 0.823 109.718 108.800 0.157 0.000 2.659 189 G HA2 0.686 4.653 3.960 0.012 0.000 0.296 189 G HA3 0.686 4.653 3.960 0.012 0.000 0.296 189 G C -1.745 173.021 174.900 -0.223 0.000 1.369 189 G CA -0.842 44.139 45.100 -0.198 0.000 0.937 189 G HN 0.749 nan 8.290 nan 0.000 0.485 190 E N -0.677 119.322 120.200 -0.335 0.000 2.390 190 E HA 0.709 5.066 4.350 0.012 0.000 0.277 190 E C -0.016 176.422 176.600 -0.269 0.000 0.939 190 E CA -0.683 55.582 56.400 -0.225 0.000 0.769 190 E CB 2.702 32.319 29.700 -0.138 0.000 1.251 190 E HN 0.996 nan 8.360 nan 0.000 0.450 191 G N 1.207 109.885 108.800 -0.204 0.000 2.552 191 G HA2 0.294 4.262 3.960 0.012 0.000 0.137 191 G HA3 0.294 4.262 3.960 0.012 0.000 0.137 191 G C -1.460 173.337 174.900 -0.171 0.000 1.135 191 G CA -0.609 44.376 45.100 -0.192 0.000 1.047 191 G HN 0.410 nan 8.290 nan 0.000 0.501 192 E N -1.275 118.800 120.200 -0.208 0.000 2.372 192 E HA 0.534 4.891 4.350 0.012 0.000 0.279 192 E C -0.807 175.578 176.600 -0.360 0.000 0.946 192 E CA -0.699 55.572 56.400 -0.215 0.000 0.769 192 E CB 2.517 32.141 29.700 -0.127 0.000 1.230 192 E HN 0.809 nan 8.360 nan 0.000 0.442 193 G N 0.926 109.407 108.800 -0.532 0.000 2.452 193 G HA2 0.475 4.442 3.960 0.012 0.000 0.324 193 G HA3 0.475 4.442 3.960 0.012 0.000 0.324 193 G C -1.238 173.586 174.900 -0.127 0.000 1.214 193 G CA -0.252 44.352 45.100 -0.827 0.000 0.947 193 G HN 0.348 nan 8.290 nan 0.000 0.478 194 D N 1.396 121.842 120.400 0.077 0.000 2.375 194 D HA 0.434 5.081 4.640 0.012 0.000 0.259 194 D C 1.100 177.614 176.300 0.357 0.000 1.235 194 D CA -0.241 53.931 54.000 0.288 0.000 0.924 194 D CB 1.350 42.319 40.800 0.281 0.000 1.143 194 D HN 0.347 nan 8.370 nan 0.000 0.529 195 A N 2.248 125.342 122.820 0.456 0.000 2.067 195 A HA -0.099 4.228 4.320 0.012 0.000 0.219 195 A C 1.969 179.648 177.584 0.159 0.000 1.158 195 A CA 1.382 53.619 52.037 0.334 0.000 0.661 195 A CB -0.311 18.857 19.000 0.280 0.000 0.801 195 A HN 0.537 nan 8.150 nan 0.000 0.452 196 T N -0.949 113.640 114.554 0.060 0.000 2.737 196 T HA -0.206 4.151 4.350 0.012 0.000 0.269 196 T C 1.114 175.584 174.700 -0.383 0.000 1.040 196 T CA 2.030 63.994 62.100 -0.226 0.000 1.142 196 T CB -0.444 68.154 68.868 -0.450 0.000 0.861 196 T HN 0.727 nan 8.240 nan 0.000 0.456 197 Y N -0.199 120.195 120.300 0.155 0.000 2.467 197 Y HA 0.451 5.008 4.550 0.011 0.000 0.250 197 Y C 1.725 177.791 175.900 0.276 0.000 1.155 197 Y CA -0.417 57.791 58.100 0.180 0.000 1.249 197 Y CB 0.137 38.677 38.460 0.133 0.000 1.146 197 Y HN 0.240 nan 8.280 nan 0.000 0.524 198 G N 1.562 110.545 108.800 0.306 0.000 2.249 198 G HA2 -0.343 3.624 3.960 0.012 0.000 0.273 198 G HA3 -0.343 3.624 3.960 0.012 0.000 0.273 198 G C 0.102 175.125 174.900 0.204 0.000 1.036 198 G CA 0.374 45.624 45.100 0.250 0.000 0.824 198 G HN 0.369 nan 8.290 nan 0.000 0.504 199 K N -0.202 120.293 120.400 0.160 0.000 2.159 199 K HA 0.746 5.073 4.320 0.012 0.000 0.266 199 K C -0.108 176.373 176.600 -0.197 0.000 0.975 199 K CA -0.891 55.303 56.287 -0.154 0.000 0.865 199 K CB 0.646 33.088 32.500 -0.097 0.000 1.087 199 K HN 0.182 nan 8.250 nan 0.000 0.446 200 L N 2.898 123.931 121.223 -0.318 0.000 2.386 200 L HA 0.463 4.811 4.340 0.012 0.000 0.271 200 L C -0.685 176.026 176.870 -0.264 0.000 0.993 200 L CA -0.881 53.789 54.840 -0.284 0.000 0.819 200 L CB 2.319 44.262 42.059 -0.193 0.000 1.294 200 L HN 0.769 nan 8.230 nan 0.000 0.414 201 T N 1.251 115.668 114.554 -0.229 0.000 2.949 201 T HA 0.784 5.141 4.350 0.012 0.000 0.300 201 T C -0.774 173.813 174.700 -0.187 0.000 0.988 201 T CA -0.608 61.385 62.100 -0.179 0.000 0.993 201 T CB 1.046 69.822 68.868 -0.154 0.000 0.984 201 T HN 0.335 nan 8.240 nan 0.000 0.442 202 L N 1.830 122.942 121.223 -0.185 0.000 2.434 202 L HA 0.683 5.030 4.340 0.012 0.000 0.260 202 L C -0.559 176.101 176.870 -0.349 0.000 0.983 202 L CA -1.043 53.599 54.840 -0.330 0.000 0.820 202 L CB 2.889 44.679 42.059 -0.449 0.000 1.361 202 L HN 0.594 nan 8.230 nan 0.000 0.410 203 K N 1.657 121.780 120.400 -0.461 0.000 2.292 203 K HA 0.686 5.013 4.320 0.012 0.000 0.257 203 K C -1.786 174.471 176.600 -0.571 0.000 0.940 203 K CA -0.416 55.658 56.287 -0.355 0.000 0.811 203 K CB 1.339 33.730 32.500 -0.182 0.000 1.120 203 K HN 0.339 nan 8.250 nan 0.000 0.428 204 F N 4.095 124.000 119.950 -0.076 0.000 2.508 204 F HA 0.507 5.041 4.527 0.011 0.000 0.325 204 F C -0.015 175.780 175.800 -0.008 0.000 1.090 204 F CA -1.041 56.946 58.000 -0.022 0.000 0.945 204 F CB 1.423 40.414 39.000 -0.015 0.000 1.156 204 F HN 0.168 nan 8.300 nan 0.000 0.463 205 I N 2.066 122.849 120.570 0.355 0.000 2.498 205 I HA 0.160 4.338 4.170 0.012 0.000 0.290 205 I C -0.584 175.830 176.117 0.495 0.000 1.032 205 I CA -0.848 60.670 61.300 0.364 0.000 1.073 205 I CB 1.653 39.767 38.000 0.191 0.000 1.251 205 I HN 0.609 nan 8.210 nan 0.000 0.426 206 C N 6.047 125.672 119.300 0.541 0.000 2.555 206 C HA 0.245 4.712 4.460 0.012 0.000 0.385 206 C C 1.787 176.911 174.990 0.224 0.000 1.296 206 C CA -0.048 59.175 59.018 0.341 0.000 1.757 206 C CB -0.818 27.046 27.740 0.207 0.000 2.445 206 C HN 0.949 nan 8.230 nan 0.000 0.571 207 T N 0.693 115.358 114.554 0.185 0.000 3.129 207 T HA 0.007 4.364 4.350 0.012 0.000 0.251 207 T C 1.033 175.791 174.700 0.098 0.000 1.117 207 T CA 0.902 63.078 62.100 0.127 0.000 1.034 207 T CB -0.376 68.558 68.868 0.109 0.000 0.968 207 T HN 0.862 nan 8.240 nan 0.000 0.526 208 T N -2.499 112.119 114.554 0.107 0.000 3.132 208 T HA 0.639 4.996 4.350 0.012 0.000 0.274 208 T C 1.257 176.001 174.700 0.073 0.000 1.011 208 T CA 0.134 62.286 62.100 0.088 0.000 0.899 208 T CB 0.247 69.180 68.868 0.107 0.000 1.089 208 T HN 0.789 nan 8.240 nan 0.000 0.543 209 G N 2.063 110.906 108.800 0.072 0.000 2.846 209 G HA2 -0.143 3.825 3.960 0.012 0.000 0.225 209 G HA3 -0.143 3.825 3.960 0.012 0.000 0.225 209 G C -0.747 174.173 174.900 0.034 0.000 1.285 209 G CA -0.375 44.754 45.100 0.050 0.000 1.055 209 G HN 0.652 nan 8.290 nan 0.000 0.579 210 K N 0.744 121.140 120.400 -0.006 0.000 2.258 210 K HA 0.568 4.895 4.320 0.012 0.000 0.284 210 K C -0.103 176.418 176.600 -0.132 0.000 1.051 210 K CA -0.713 55.540 56.287 -0.057 0.000 0.923 210 K CB 0.989 33.442 32.500 -0.079 0.000 1.046 210 K HN 0.561 nan 8.250 nan 0.000 0.474 211 L N 7.816 128.907 121.223 -0.220 0.000 2.410 211 L HA 0.156 4.504 4.340 0.012 0.000 0.273 211 L C -1.728 174.899 176.870 -0.405 0.000 1.144 211 L CA -1.162 53.399 54.840 -0.465 0.000 0.863 211 L CB 0.931 42.514 42.059 -0.792 0.000 1.140 211 L HN 0.660 nan 8.230 nan 0.000 0.463 212 P HA 0.005 nan 4.420 nan 0.000 0.249 212 P C -0.361 176.626 177.300 -0.521 0.000 1.229 212 P CA 0.471 63.326 63.100 -0.408 0.000 0.788 212 P CB 0.082 31.520 31.700 -0.437 0.000 1.072 213 V N -5.023 114.512 119.914 -0.631 0.000 3.102 213 V HA 0.720 4.847 4.120 0.012 0.000 0.312 213 V C -3.201 172.611 176.094 -0.470 0.000 1.135 213 V CA -3.373 58.534 62.300 -0.655 0.000 1.022 213 V CB 1.486 32.948 31.823 -0.602 0.000 1.056 213 V HN -0.343 nan 8.190 nan 0.000 0.436 214 P HA 0.232 nan 4.420 nan 0.000 0.271 214 P C -0.123 177.105 177.300 -0.120 0.000 1.216 214 P CA 0.138 63.162 63.100 -0.127 0.000 0.771 214 P CB 0.435 32.076 31.700 -0.099 0.000 0.864 215 W N 4.255 125.568 121.300 0.022 0.000 2.304 215 W HA -0.167 4.500 4.660 0.012 0.000 0.315 215 W C -0.664 175.855 176.519 0.001 0.000 1.233 215 W CA 1.619 58.986 57.345 0.035 0.000 1.261 215 W CB -2.518 27.046 29.460 0.173 0.000 1.150 215 W HN 0.547 nan 8.180 nan 0.000 0.494 216 P HA -0.181 nan 4.420 nan 0.000 0.219 216 P C 1.594 178.939 177.300 0.074 0.000 1.146 216 P CA 2.665 65.824 63.100 0.098 0.000 0.808 216 P CB -0.496 31.216 31.700 0.020 0.000 0.779 217 T N -3.638 110.884 114.554 -0.052 0.000 3.035 217 T HA -0.031 4.326 4.350 0.012 0.000 0.268 217 T C 1.476 176.406 174.700 0.383 0.000 1.109 217 T CA 0.870 63.040 62.100 0.116 0.000 1.119 217 T CB -0.952 67.910 68.868 -0.009 0.000 0.900 217 T HN 0.081 nan 8.240 nan 0.000 0.503 218 L N 0.388 121.749 121.223 0.231 0.000 2.585 218 L HA 0.246 4.593 4.340 0.012 0.000 0.226 218 L C 2.469 179.436 176.870 0.162 0.000 1.113 218 L CA -0.146 54.809 54.840 0.193 0.000 0.876 218 L CB -0.069 42.027 42.059 0.062 0.000 1.072 218 L HN 0.108 nan 8.230 nan 0.000 0.468 219 V N 0.487 120.511 119.914 0.184 0.000 2.282 219 V HA -0.336 3.792 4.120 0.012 0.000 0.249 219 V C 2.771 178.955 176.094 0.150 0.000 1.057 219 V CA 2.764 65.136 62.300 0.121 0.000 1.032 219 V CB -1.050 30.853 31.823 0.133 0.000 0.645 219 V HN 0.678 nan 8.190 nan 0.000 0.447 220 T N -3.145 111.561 114.554 0.253 0.000 2.867 220 T HA -0.177 4.180 4.350 0.012 0.000 0.268 220 T C 1.746 176.604 174.700 0.264 0.000 1.057 220 T CA 1.812 64.073 62.100 0.270 0.000 1.136 220 T CB -0.630 68.487 68.868 0.416 0.000 0.874 220 T HN 0.475 nan 8.240 nan 0.000 0.466 221 T N 2.162 116.870 114.554 0.256 0.000 2.737 221 T HA 0.199 4.556 4.350 0.012 0.000 0.265 221 T C 1.012 175.796 174.700 0.139 0.000 1.038 221 T CA 0.586 62.806 62.100 0.199 0.000 1.144 221 T CB -0.445 68.527 68.868 0.173 0.000 0.866 221 T HN 0.311 nan 8.240 nan 0.000 0.434 227 Q N 0.422 120.176 119.800 -0.077 0.000 2.488 227 Q HA -0.057 4.291 4.340 0.012 0.000 0.211 227 Q C 2.139 177.811 176.000 -0.548 0.000 0.967 227 Q CA 1.605 57.115 55.803 -0.489 0.000 0.926 227 Q CB 0.040 28.113 28.738 -1.110 0.000 0.992 227 Q HN 1.133 nan 8.270 nan 0.000 0.506 228 C N -1.222 117.929 119.300 -0.247 0.000 2.409 228 C HA -0.079 4.389 4.460 0.012 0.000 0.288 228 C C 1.681 176.245 174.990 -0.709 0.000 1.395 228 C CA -0.052 58.724 59.018 -0.403 0.000 1.792 228 C CB -1.389 26.132 27.740 -0.365 0.000 1.847 228 C HN 0.272 nan 8.230 nan 0.000 0.534 229 F N 1.952 121.822 119.950 -0.134 0.000 2.765 229 F HA 0.225 4.758 4.527 0.011 0.000 0.302 229 F C 1.584 177.371 175.800 -0.021 0.000 1.111 229 F CA -0.044 57.932 58.000 -0.041 0.000 1.359 229 F CB -0.446 38.585 39.000 0.052 0.000 1.097 229 F HN 0.029 nan 8.300 nan 0.000 0.577 230 S N 1.078 116.815 115.700 0.063 0.000 2.560 230 S HA 0.046 4.523 4.470 0.012 0.000 0.284 230 S C 0.534 175.207 174.600 0.121 0.000 1.327 230 S CA -0.516 57.725 58.200 0.067 0.000 1.055 230 S CB 0.466 63.690 63.200 0.041 0.000 0.868 230 S HN 0.274 nan 8.310 nan 0.000 0.506 231 R N 2.260 122.803 120.500 0.071 0.000 2.210 231 R HA 0.168 4.516 4.340 0.012 0.000 0.338 231 R C -1.559 174.737 176.300 -0.006 0.000 1.062 231 R CA -0.177 55.968 56.100 0.075 0.000 0.902 231 R CB 0.115 30.459 30.300 0.074 0.000 1.050 231 R HN 0.581 nan 8.270 nan 0.000 0.461 232 Y N 6.803 127.088 120.300 -0.026 0.000 2.367 232 Y HA 0.288 4.848 4.550 0.018 0.000 0.342 232 Y C -1.599 174.270 175.900 -0.052 0.000 0.979 232 Y CA -2.215 55.850 58.100 -0.059 0.000 1.161 232 Y CB 1.222 39.641 38.460 -0.069 0.000 1.155 232 Y HN 0.595 nan 8.280 nan 0.000 0.503 233 P HA -0.016 nan 4.420 nan 0.000 0.271 233 P C 0.062 177.402 177.300 0.067 0.000 1.233 233 P CA -0.015 63.121 63.100 0.060 0.000 0.789 233 P CB 1.249 33.010 31.700 0.101 0.000 0.951 234 D N -0.169 120.299 120.400 0.114 0.000 2.133 234 D HA -0.204 4.444 4.640 0.012 0.000 0.195 234 D C 1.699 178.064 176.300 0.108 0.000 0.997 234 D CA 1.543 55.602 54.000 0.098 0.000 0.840 234 D CB -0.639 40.219 40.800 0.097 0.000 0.947 234 D HN 0.616 nan 8.370 nan 0.000 0.452 235 H N -0.769 118.331 119.070 0.049 0.000 2.546 235 H HA 0.090 4.657 4.556 0.017 0.000 0.277 235 H C 1.258 176.645 175.328 0.100 0.000 1.004 235 H CA 0.468 56.550 56.048 0.056 0.000 1.231 235 H CB -0.341 29.448 29.762 0.044 0.000 1.382 235 H HN 0.198 nan 8.280 nan 0.000 0.580 236 M N 0.531 119.949 119.600 -0.303 0.000 2.404 236 M HA 0.124 4.611 4.480 0.012 0.000 0.271 236 M C 1.129 177.457 176.300 0.047 0.000 1.128 236 M CA -0.242 55.001 55.300 -0.094 0.000 0.982 236 M CB 0.598 33.056 32.600 -0.237 0.000 1.445 236 M HN -0.073 nan 8.290 nan 0.000 0.495 237 K N 1.141 121.528 120.400 -0.022 0.000 2.147 237 K HA -0.145 4.183 4.320 0.012 0.000 0.205 237 K C 1.878 178.370 176.600 -0.180 0.000 1.049 237 K CA 1.125 57.366 56.287 -0.075 0.000 0.936 237 K CB -0.279 32.193 32.500 -0.046 0.000 0.722 237 K HN 0.554 nan 8.250 nan 0.000 0.446 238 Q N 0.155 119.814 119.800 -0.235 0.000 2.482 238 Q HA -0.106 4.242 4.340 0.012 0.000 0.209 238 Q C 0.449 176.139 176.000 -0.517 0.000 0.961 238 Q CA 1.128 56.714 55.803 -0.361 0.000 0.945 238 Q CB -0.054 28.448 28.738 -0.394 0.000 1.012 238 Q HN 0.462 nan 8.270 nan 0.000 0.515 239 H N 0.194 119.150 119.070 -0.190 0.000 2.594 239 H HA 0.188 4.754 4.556 0.016 0.000 0.279 239 H C -0.467 174.626 175.328 -0.392 0.000 1.042 239 H CA -0.183 55.739 56.048 -0.211 0.000 1.177 239 H CB 0.652 30.276 29.762 -0.231 0.000 1.524 239 H HN 0.221 nan 8.280 nan 0.000 0.537 240 D N 0.988 121.054 120.400 -0.557 0.000 2.522 240 D HA -0.047 4.600 4.640 0.012 0.000 0.218 240 D C 1.070 177.114 176.300 -0.427 0.000 1.149 240 D CA -0.538 52.917 54.000 -0.907 0.000 0.981 240 D CB -0.387 39.788 40.800 -1.042 0.000 1.041 240 D HN 0.040 nan 8.370 nan 0.000 0.518 241 F N 3.219 122.873 119.950 -0.494 0.000 2.095 241 F HA -0.209 4.324 4.527 0.010 0.000 0.298 241 F C 1.222 176.788 175.800 -0.389 0.000 1.104 241 F CA 1.581 59.298 58.000 -0.473 0.000 1.232 241 F CB -0.283 38.326 39.000 -0.651 0.000 0.987 241 F HN 0.229 nan 8.300 nan 0.000 0.475 242 F N 0.968 120.741 119.950 -0.296 0.000 2.095 242 F HA -0.154 4.378 4.527 0.009 0.000 0.298 242 F C 2.391 178.046 175.800 -0.241 0.000 1.104 242 F CA 1.849 59.661 58.000 -0.314 0.000 1.232 242 F CB -1.046 37.885 39.000 -0.115 0.000 0.987 242 F HN -0.105 nan 8.300 nan 0.000 0.475 243 K N 0.135 120.458 120.400 -0.128 0.000 2.103 243 K HA -0.100 4.227 4.320 0.012 0.000 0.204 243 K C 2.324 178.882 176.600 -0.071 0.000 1.052 243 K CA 1.355 57.561 56.287 -0.135 0.000 0.945 243 K CB -0.427 31.917 32.500 -0.259 0.000 0.722 243 K HN 0.303 nan 8.250 nan 0.000 0.443 244 S N 1.299 116.875 115.700 -0.207 0.000 2.400 244 S HA -0.152 4.325 4.470 0.012 0.000 0.232 244 S C 2.155 176.636 174.600 -0.197 0.000 1.025 244 S CA 1.143 59.224 58.200 -0.198 0.000 0.993 244 S CB -0.258 62.800 63.200 -0.237 0.000 0.808 244 S HN 0.280 nan 8.310 nan 0.000 0.478 245 A N 1.128 123.757 122.820 -0.317 0.000 2.209 245 A HA 0.346 4.674 4.320 0.012 0.000 0.212 245 A C 1.082 178.673 177.584 0.012 0.000 1.158 245 A CA 0.333 52.254 52.037 -0.193 0.000 0.742 245 A CB -0.404 18.413 19.000 -0.304 0.000 0.790 245 A HN 0.532 nan 8.150 nan 0.000 0.472 246 M N -0.252 119.398 119.600 0.083 0.000 2.291 246 M HA 0.235 4.722 4.480 0.012 0.000 0.324 246 M C -1.661 174.684 176.300 0.075 0.000 1.148 246 M CA -2.321 53.089 55.300 0.184 0.000 1.104 246 M CB 0.161 33.012 32.600 0.420 0.000 1.483 246 M HN -0.061 nan 8.290 nan 0.000 0.467 247 P HA -0.007 nan 4.420 nan 0.000 0.236 247 P C 0.388 177.788 177.300 0.166 0.000 1.177 247 P CA 1.011 64.192 63.100 0.135 0.000 0.773 247 P CB 0.209 31.880 31.700 -0.048 0.000 0.878 248 E N 0.186 120.440 120.200 0.091 0.000 2.204 248 E HA 0.188 4.545 4.350 0.012 0.000 0.194 248 E C 1.337 177.976 176.600 0.066 0.000 0.989 248 E CA 0.977 57.419 56.400 0.071 0.000 0.824 248 E CB -0.549 29.182 29.700 0.051 0.000 0.756 248 E HN 0.308 nan 8.360 nan 0.000 0.477 249 G N -0.314 108.530 108.800 0.073 0.000 2.610 249 G HA2 -0.101 3.867 3.960 0.012 0.000 0.304 249 G HA3 -0.101 3.867 3.960 0.012 0.000 0.304 249 G C -1.118 173.836 174.900 0.089 0.000 1.309 249 G CA -0.530 44.571 45.100 0.002 0.000 0.906 249 G HN 0.263 nan 8.290 nan 0.000 0.521 250 Y N -2.350 118.023 120.300 0.121 0.000 2.615 250 Y HA 0.817 5.376 4.550 0.014 0.000 0.341 250 Y C -0.359 175.649 175.900 0.180 0.000 1.089 250 Y CA -2.090 56.119 58.100 0.182 0.000 1.049 250 Y CB 1.074 39.715 38.460 0.301 0.000 1.296 250 Y HN 0.637 nan 8.280 nan 0.000 0.470 251 I N 2.596 123.417 120.570 0.419 0.000 2.331 251 I HA 0.345 4.523 4.170 0.012 0.000 0.292 251 I C -0.463 175.901 176.117 0.412 0.000 0.998 251 I CA -0.490 60.998 61.300 0.314 0.000 1.267 251 I CB 1.223 39.342 38.000 0.200 0.000 1.386 251 I HN 0.826 nan 8.210 nan 0.000 0.476 252 Q N 5.502 125.528 119.800 0.376 0.000 2.333 252 Q HA 0.460 4.807 4.340 0.012 0.000 0.268 252 Q C -1.216 174.922 176.000 0.231 0.000 1.007 252 Q CA -0.498 55.513 55.803 0.346 0.000 0.810 252 Q CB 1.728 30.724 28.738 0.430 0.000 1.264 252 Q HN 0.598 nan 8.270 nan 0.000 0.452 253 E N 3.237 123.553 120.200 0.192 0.000 2.222 253 E HA 0.537 4.894 4.350 0.012 0.000 0.267 253 E C -1.065 175.625 176.600 0.150 0.000 0.884 253 E CA -0.735 55.754 56.400 0.147 0.000 0.764 253 E CB 1.980 31.749 29.700 0.115 0.000 1.169 253 E HN 0.445 nan 8.360 nan 0.000 0.413 254 R N 1.071 121.648 120.500 0.128 0.000 2.808 254 R HA 0.551 4.898 4.340 0.012 0.000 0.272 254 R C -0.991 175.333 176.300 0.040 0.000 0.995 254 R CA -0.884 55.282 56.100 0.111 0.000 0.917 254 R CB 2.349 32.725 30.300 0.127 0.000 1.217 254 R HN 0.386 nan 8.270 nan 0.000 0.471 255 T N 2.084 116.635 114.554 -0.005 0.000 2.829 255 T HA 0.553 4.910 4.350 0.012 0.000 0.280 255 T C -0.134 174.357 174.700 -0.349 0.000 0.999 255 T CA -0.521 61.453 62.100 -0.210 0.000 0.983 255 T CB 1.069 69.757 68.868 -0.300 0.000 0.968 255 T HN 0.315 nan 8.240 nan 0.000 0.446 256 I N 3.189 123.436 120.570 -0.539 0.000 2.439 256 I HA 0.396 4.573 4.170 0.012 0.000 0.285 256 I C -1.072 174.583 176.117 -0.771 0.000 1.021 256 I CA -0.751 60.124 61.300 -0.707 0.000 1.091 256 I CB 1.228 38.752 38.000 -0.794 0.000 1.242 256 I HN 0.548 nan 8.210 nan 0.000 0.439 257 F N 5.908 125.656 119.950 -0.337 0.000 2.361 257 F HA 0.418 4.951 4.527 0.011 0.000 0.364 257 F C -0.126 175.500 175.800 -0.289 0.000 1.120 257 F CA -0.493 57.392 58.000 -0.192 0.000 1.102 257 F CB 0.608 39.600 39.000 -0.012 0.000 1.183 257 F HN 0.228 nan 8.300 nan 0.000 0.476 258 F N 2.908 122.905 119.950 0.078 0.000 2.413 258 F HA 0.260 4.795 4.527 0.013 0.000 0.359 258 F C 0.607 176.474 175.800 0.112 0.000 1.122 258 F CA -0.963 57.088 58.000 0.084 0.000 1.160 258 F CB 0.616 39.649 39.000 0.055 0.000 1.146 258 F HN 0.306 nan 8.300 nan 0.000 0.514 259 K N 3.656 124.230 120.400 0.289 0.000 2.511 259 K HA -0.054 4.274 4.320 0.012 0.000 0.280 259 K C 0.413 177.110 176.600 0.162 0.000 1.008 259 K CA 0.521 56.950 56.287 0.236 0.000 1.050 259 K CB 0.051 32.715 32.500 0.274 0.000 0.889 259 K HN 0.682 nan 8.250 nan 0.000 0.484 260 D N 1.507 121.967 120.400 0.101 0.000 3.012 260 D HA -0.225 4.422 4.640 0.012 0.000 0.222 260 D C -0.359 175.972 176.300 0.052 0.000 1.167 260 D CA 1.430 55.468 54.000 0.063 0.000 0.854 260 D CB -0.545 40.294 40.800 0.065 0.000 1.107 260 D HN 0.707 nan 8.370 nan 0.000 0.421 261 D N -1.903 118.524 120.400 0.046 0.000 3.009 261 D HA 0.554 5.202 4.640 0.012 0.000 0.318 261 D C 0.616 176.766 176.300 -0.250 0.000 1.273 261 D CA 0.260 54.238 54.000 -0.036 0.000 1.001 261 D CB 0.706 41.554 40.800 0.081 0.000 1.411 261 D HN -0.002 nan 8.370 nan 0.000 0.577 262 G N -0.788 107.498 108.800 -0.857 0.000 2.535 262 G HA2 0.492 4.460 3.960 0.012 0.000 0.282 262 G HA3 0.492 4.460 3.960 0.012 0.000 0.282 262 G C -0.462 173.914 174.900 -0.873 0.000 1.350 262 G CA -0.277 44.005 45.100 -1.363 0.000 1.039 262 G HN 0.646 nan 8.290 nan 0.000 0.509 263 N N -2.831 115.545 118.700 -0.540 0.000 2.262 263 N HA 0.495 5.242 4.740 0.012 0.000 0.295 263 N C -1.793 173.895 175.510 0.296 0.000 1.161 263 N CA -0.840 52.153 53.050 -0.094 0.000 0.767 263 N CB 1.585 39.893 38.487 -0.298 0.000 1.499 263 N HN 0.328 nan 8.380 nan 0.000 0.476 264 Y N -0.052 120.378 120.300 0.217 0.000 2.361 264 Y HA 0.508 5.065 4.550 0.012 0.000 0.332 264 Y C 0.041 175.917 175.900 -0.039 0.000 1.101 264 Y CA -1.038 57.160 58.100 0.163 0.000 1.137 264 Y CB 1.505 40.094 38.460 0.214 0.000 1.207 264 Y HN 0.409 nan 8.280 nan 0.000 0.463 265 K N 1.806 122.300 120.400 0.157 0.000 2.376 265 K HA 0.566 4.894 4.320 0.012 0.000 0.257 265 K C -0.695 175.947 176.600 0.070 0.000 0.939 265 K CA -0.663 55.658 56.287 0.058 0.000 0.809 265 K CB 1.847 34.365 32.500 0.029 0.000 1.121 265 K HN 0.786 nan 8.250 nan 0.000 0.425 266 T N 0.035 114.631 114.554 0.070 0.000 2.893 266 T HA 0.534 4.891 4.350 0.012 0.000 0.291 266 T C -0.690 174.057 174.700 0.078 0.000 1.028 266 T CA -1.007 61.136 62.100 0.071 0.000 0.995 266 T CB 1.926 70.854 68.868 0.100 0.000 1.051 266 T HN 0.572 nan 8.240 nan 0.000 0.470 267 R N 1.263 121.804 120.500 0.067 0.000 2.538 267 R HA 0.713 5.061 4.340 0.012 0.000 0.292 267 R C -1.541 174.807 176.300 0.081 0.000 1.008 267 R CA -0.602 55.547 56.100 0.081 0.000 0.896 267 R CB 1.615 31.952 30.300 0.062 0.000 1.187 267 R HN 1.023 nan 8.270 nan 0.000 0.440 268 A N 3.539 126.426 122.820 0.111 0.000 2.454 268 A HA 0.524 4.851 4.320 0.012 0.000 0.302 268 A C -1.241 176.402 177.584 0.098 0.000 1.079 268 A CA -0.777 51.321 52.037 0.102 0.000 0.731 268 A CB 1.714 20.790 19.000 0.127 0.000 1.299 268 A HN 0.766 nan 8.150 nan 0.000 0.413 269 E N 0.897 121.128 120.200 0.051 0.000 2.129 269 E HA 0.484 4.842 4.350 0.012 0.000 0.268 269 E C -1.356 175.208 176.600 -0.061 0.000 0.900 269 E CA -0.622 55.784 56.400 0.010 0.000 0.755 269 E CB 2.076 31.784 29.700 0.014 0.000 1.117 269 E HN 0.320 nan 8.360 nan 0.000 0.410 270 V N 4.583 124.373 119.914 -0.207 0.000 2.357 270 V HA 0.417 4.545 4.120 0.012 0.000 0.284 270 V C -0.137 175.747 176.094 -0.351 0.000 1.018 270 V CA -0.515 61.580 62.300 -0.342 0.000 0.841 270 V CB 0.687 32.139 31.823 -0.619 0.000 0.991 270 V HN 0.691 nan 8.190 nan 0.000 0.437 271 K N 3.351 123.626 120.400 -0.209 0.000 2.607 271 K HA 0.579 4.907 4.320 0.012 0.000 0.287 271 K C -1.560 174.952 176.600 -0.147 0.000 0.996 271 K CA -0.938 55.277 56.287 -0.119 0.000 0.876 271 K CB 1.348 33.829 32.500 -0.032 0.000 1.496 271 K HN 0.181 nan 8.250 nan 0.000 0.415 272 F N 1.594 121.527 119.950 -0.028 0.000 2.443 272 F HA 0.225 4.759 4.527 0.011 0.000 0.353 272 F C 0.147 175.935 175.800 -0.020 0.000 1.101 272 F CA 0.321 58.303 58.000 -0.030 0.000 1.226 272 F CB 1.187 40.152 39.000 -0.058 0.000 1.140 272 F HN 0.384 nan 8.300 nan 0.000 0.557 273 E N 2.574 122.854 120.200 0.132 0.000 2.207 273 E HA 0.426 4.783 4.350 0.012 0.000 0.250 273 E C 0.568 177.231 176.600 0.105 0.000 0.890 273 E CA -0.274 56.180 56.400 0.090 0.000 0.749 273 E CB 1.335 31.059 29.700 0.040 0.000 1.193 273 E HN 0.854 nan 8.360 nan 0.000 0.423 274 G N 3.941 112.800 108.800 0.098 0.000 2.583 274 G HA2 -0.353 3.615 3.960 0.012 0.000 0.292 274 G HA3 -0.353 3.615 3.960 0.012 0.000 0.292 274 G C 0.400 175.384 174.900 0.140 0.000 1.203 274 G CA 0.313 45.462 45.100 0.081 0.000 0.987 274 G HN 0.635 nan 8.290 nan 0.000 0.554 275 D N 1.221 121.694 120.400 0.121 0.000 2.339 275 D HA 0.177 4.824 4.640 0.012 0.000 0.217 275 D C 0.825 177.283 176.300 0.263 0.000 1.050 275 D CA 0.956 55.051 54.000 0.159 0.000 0.856 275 D CB 0.111 40.949 40.800 0.063 0.000 0.922 275 D HN 0.291 nan 8.370 nan 0.000 0.518 276 T N 1.664 116.332 114.554 0.190 0.000 2.837 276 T HA 0.208 4.565 4.350 0.012 0.000 0.285 276 T C -0.007 174.623 174.700 -0.117 0.000 0.984 276 T CA -0.543 61.596 62.100 0.065 0.000 1.049 276 T CB 2.047 70.930 68.868 0.025 0.000 0.947 276 T HN -0.073 nan 8.240 nan 0.000 0.472 277 L N 5.422 126.479 121.223 -0.276 0.000 2.260 277 L HA 0.519 4.867 4.340 0.012 0.000 0.289 277 L C -0.940 175.824 176.870 -0.176 0.000 1.057 277 L CA -0.305 54.229 54.840 -0.510 0.000 0.811 277 L CB 0.502 42.341 42.059 -0.366 0.000 1.184 277 L HN 0.391 nan 8.230 nan 0.000 0.429 278 V N 5.194 125.008 119.914 -0.166 0.000 2.459 278 V HA 0.409 4.536 4.120 0.012 0.000 0.295 278 V C -0.092 175.977 176.094 -0.042 0.000 1.029 278 V CA -0.855 61.408 62.300 -0.062 0.000 0.874 278 V CB 1.874 33.673 31.823 -0.041 0.000 0.985 278 V HN 0.785 nan 8.190 nan 0.000 0.438 279 N N 4.101 122.810 118.700 0.016 0.000 2.524 279 N HA 0.381 5.129 4.740 0.012 0.000 0.261 279 N C -0.728 174.816 175.510 0.057 0.000 0.998 279 N CA -0.469 52.606 53.050 0.042 0.000 0.915 279 N CB 1.011 39.559 38.487 0.101 0.000 1.187 279 N HN 0.600 nan 8.380 nan 0.000 0.507 280 R N 3.666 124.188 120.500 0.037 0.000 2.343 280 R HA 0.534 4.882 4.340 0.012 0.000 0.320 280 R C -0.596 175.728 176.300 0.039 0.000 0.956 280 R CA -0.643 55.479 56.100 0.037 0.000 0.836 280 R CB 1.238 31.551 30.300 0.022 0.000 1.151 280 R HN 0.528 nan 8.270 nan 0.000 0.450 281 I N 2.030 122.622 120.570 0.036 0.000 2.509 281 I HA 0.239 4.416 4.170 0.012 0.000 0.293 281 I C -0.029 176.081 176.117 -0.012 0.000 1.020 281 I CA -0.783 60.534 61.300 0.029 0.000 1.088 281 I CB 2.272 40.297 38.000 0.042 0.000 1.267 281 I HN 0.532 nan 8.210 nan 0.000 0.430 282 E N 6.760 126.952 120.200 -0.013 0.000 2.171 282 E HA 0.697 5.055 4.350 0.012 0.000 0.271 282 E C -1.451 175.117 176.600 -0.053 0.000 0.916 282 E CA -0.851 55.519 56.400 -0.051 0.000 0.774 282 E CB 2.874 32.554 29.700 -0.033 0.000 1.128 282 E HN 0.564 nan 8.360 nan 0.000 0.403 283 L N 2.537 123.690 121.223 -0.116 0.000 2.385 283 L HA 0.551 4.898 4.340 0.012 0.000 0.273 283 L C -1.329 175.475 176.870 -0.110 0.000 0.990 283 L CA -0.690 54.081 54.840 -0.115 0.000 0.821 283 L CB 1.656 43.599 42.059 -0.193 0.000 1.279 283 L HN 0.644 nan 8.230 nan 0.000 0.412 284 K N 3.543 123.932 120.400 -0.019 0.000 2.426 284 K HA 0.676 5.003 4.320 0.012 0.000 0.254 284 K C -0.787 175.908 176.600 0.157 0.000 0.936 284 K CA -0.601 55.708 56.287 0.037 0.000 0.801 284 K CB 1.869 34.394 32.500 0.041 0.000 1.139 284 K HN 0.803 nan 8.250 nan 0.000 0.424 285 G N 4.880 113.821 108.800 0.235 0.000 2.416 285 G HA2 0.617 4.584 3.960 0.012 0.000 0.324 285 G HA3 0.617 4.584 3.960 0.012 0.000 0.324 285 G C -0.605 174.563 174.900 0.447 0.000 1.194 285 G CA -0.761 44.659 45.100 0.533 0.000 0.922 285 G HN 0.688 nan 8.290 nan 0.000 0.467 286 I N -1.084 119.723 120.570 0.395 0.000 2.969 286 I HA 0.652 4.830 4.170 0.012 0.000 0.307 286 I C -0.674 175.469 176.117 0.044 0.000 1.149 286 I CA -0.980 60.448 61.300 0.214 0.000 1.008 286 I CB 2.694 40.759 38.000 0.109 0.000 1.232 286 I HN 0.452 nan 8.210 nan 0.000 0.435 287 D N 1.334 121.762 120.400 0.047 0.000 2.981 287 D HA -0.198 4.450 4.640 0.012 0.000 0.223 287 D C -0.637 175.574 176.300 -0.148 0.000 1.151 287 D CA 1.124 55.092 54.000 -0.054 0.000 0.827 287 D CB -1.539 39.202 40.800 -0.098 0.000 1.101 287 D HN 0.461 nan 8.370 nan 0.000 0.426 288 F N 0.802 120.779 119.950 0.046 0.000 2.389 288 F HA 0.261 4.795 4.527 0.012 0.000 0.337 288 F C 1.628 177.431 175.800 0.005 0.000 1.112 288 F CA -0.124 57.883 58.000 0.012 0.000 1.192 288 F CB 0.739 39.727 39.000 -0.020 0.000 1.185 288 F HN -0.402 nan 8.300 nan 0.000 0.552 289 K N 2.128 122.631 120.400 0.171 0.000 2.234 289 K HA 0.119 4.446 4.320 0.012 0.000 0.282 289 K C 0.741 177.389 176.600 0.080 0.000 1.039 289 K CA -0.319 56.024 56.287 0.094 0.000 0.928 289 K CB 1.087 33.622 32.500 0.058 0.000 1.039 289 K HN 0.665 nan 8.250 nan 0.000 0.470 290 E N 1.144 121.380 120.200 0.060 0.000 2.160 290 E HA -0.216 4.142 4.350 0.012 0.000 0.195 290 E C 0.225 176.830 176.600 0.008 0.000 0.991 290 E CA 1.267 57.688 56.400 0.034 0.000 0.810 290 E CB 0.105 29.829 29.700 0.041 0.000 0.742 290 E HN 0.460 nan 8.360 nan 0.000 0.466 291 D N -0.232 120.177 120.400 0.015 0.000 2.772 291 D HA 0.161 4.809 4.640 0.012 0.000 0.272 291 D C -0.008 176.296 176.300 0.007 0.000 1.314 291 D CA -0.113 53.890 54.000 0.005 0.000 0.835 291 D CB 0.276 41.082 40.800 0.010 0.000 1.080 291 D HN 0.100 nan 8.370 nan 0.000 0.482 292 G N -0.448 108.358 108.800 0.011 0.000 2.535 292 G HA2 -0.013 3.955 3.960 0.012 0.000 0.282 292 G HA3 -0.013 3.955 3.960 0.012 0.000 0.282 292 G C 1.061 175.949 174.900 -0.021 0.000 1.350 292 G CA -0.413 44.697 45.100 0.016 0.000 1.039 292 G HN 0.125 nan 8.290 nan 0.000 0.509 293 N N -0.958 117.731 118.700 -0.017 0.000 2.409 293 N HA -0.047 4.701 4.740 0.012 0.000 0.179 293 N C 1.886 177.307 175.510 -0.149 0.000 1.032 293 N CA 0.488 53.510 53.050 -0.046 0.000 0.898 293 N CB 0.079 38.565 38.487 -0.001 0.000 0.971 293 N HN 0.314 nan 8.380 nan 0.000 0.441 294 I N 0.638 121.086 120.570 -0.204 0.000 2.405 294 I HA -0.033 4.145 4.170 0.012 0.000 0.236 294 I C 2.162 177.969 176.117 -0.516 0.000 1.071 294 I CA 0.557 61.608 61.300 -0.415 0.000 1.398 294 I CB -0.628 37.028 38.000 -0.573 0.000 1.162 294 I HN -0.066 nan 8.210 nan 0.000 0.432 295 L N 0.394 121.384 121.223 -0.387 0.000 2.191 295 L HA -0.083 4.264 4.340 0.012 0.000 0.212 295 L C 2.172 178.855 176.870 -0.313 0.000 1.103 295 L CA 1.260 55.867 54.840 -0.388 0.000 0.769 295 L CB -1.012 40.925 42.059 -0.203 0.000 0.908 295 L HN 0.436 nan 8.230 nan 0.000 0.438 296 G N -2.652 106.027 108.800 -0.201 0.000 2.920 296 G HA2 -0.087 3.881 3.960 0.012 0.000 0.208 296 G HA3 -0.087 3.881 3.960 0.012 0.000 0.208 296 G C 0.348 175.242 174.900 -0.011 0.000 1.159 296 G CA -0.284 44.771 45.100 -0.075 0.000 0.784 296 G HN 0.549 nan 8.290 nan 0.000 0.535 297 H N -0.149 118.853 119.070 -0.114 0.000 2.592 297 H HA -0.118 4.445 4.556 0.012 0.000 0.323 297 H C 0.581 175.875 175.328 -0.056 0.000 1.117 297 H CA 1.291 57.278 56.048 -0.102 0.000 1.120 297 H CB -1.055 28.645 29.762 -0.104 0.000 1.561 297 H HN 0.500 nan 8.280 nan 0.000 0.409 298 K N 0.719 121.127 120.400 0.013 0.000 2.399 298 K HA 0.279 4.607 4.320 0.012 0.000 0.204 298 K C 0.768 177.388 176.600 0.033 0.000 1.023 298 K CA -0.054 56.249 56.287 0.026 0.000 1.127 298 K CB 1.144 33.653 32.500 0.014 0.000 0.856 298 K HN 0.171 nan 8.250 nan 0.000 0.514 299 L N 1.799 123.039 121.223 0.029 0.000 2.334 299 L HA 0.235 4.582 4.340 0.012 0.000 0.277 299 L C 0.448 177.368 176.870 0.084 0.000 1.075 299 L CA -0.644 54.223 54.840 0.045 0.000 0.804 299 L CB 0.946 42.999 42.059 -0.009 0.000 1.174 299 L HN 0.087 nan 8.230 nan 0.000 0.438 300 E N 0.544 120.800 120.200 0.093 0.000 2.415 300 E HA -0.090 4.267 4.350 0.012 0.000 0.262 300 E C -0.214 176.478 176.600 0.154 0.000 1.038 300 E CA 0.236 56.705 56.400 0.114 0.000 0.921 300 E CB 0.953 30.708 29.700 0.091 0.000 0.950 300 E HN 0.438 nan 8.360 nan 0.000 0.438 301 Y N 3.350 123.682 120.300 0.053 0.000 2.177 301 Y HA -0.087 4.471 4.550 0.014 0.000 0.291 301 Y C 0.564 176.498 175.900 0.056 0.000 1.117 301 Y CA 1.212 59.346 58.100 0.058 0.000 1.114 301 Y CB 0.397 38.880 38.460 0.039 0.000 1.017 301 Y HN 0.628 nan 8.280 nan 0.000 0.505 308 T N -1.662 112.934 114.554 0.071 0.000 2.754 308 T HA 0.072 4.430 4.350 0.012 0.000 0.286 308 T C 0.999 175.749 174.700 0.083 0.000 0.997 308 T CA -0.243 61.894 62.100 0.062 0.000 0.982 308 T CB 1.593 70.483 68.868 0.036 0.000 1.027 308 T HN 0.838 nan 8.240 nan 0.000 0.529 309 E N 0.341 120.587 120.200 0.077 0.000 2.106 309 E HA -0.181 4.176 4.350 0.012 0.000 0.192 309 E C 1.846 178.488 176.600 0.070 0.000 0.984 309 E CA 1.313 57.768 56.400 0.093 0.000 0.806 309 E CB -0.101 29.642 29.700 0.071 0.000 0.750 309 E HN 0.715 nan 8.360 nan 0.000 0.458 310 E N 0.397 120.616 120.200 0.033 0.000 2.038 310 E HA -0.259 4.098 4.350 0.012 0.000 0.195 310 E C 2.309 178.893 176.600 -0.026 0.000 1.000 310 E CA 1.512 57.913 56.400 0.001 0.000 0.803 310 E CB -0.112 29.578 29.700 -0.016 0.000 0.750 310 E HN 0.426 nan 8.360 nan 0.000 0.448 311 Q N 0.240 120.020 119.800 -0.035 0.000 2.061 311 Q HA -0.195 4.152 4.340 0.012 0.000 0.204 311 Q C 2.309 178.268 176.000 -0.070 0.000 0.984 311 Q CA 1.325 57.051 55.803 -0.128 0.000 0.846 311 Q CB -0.142 28.580 28.738 -0.026 0.000 0.902 311 Q HN 0.327 nan 8.270 nan 0.000 0.421 312 I N 0.265 120.925 120.570 0.149 0.000 2.226 312 I HA -0.292 3.886 4.170 0.012 0.000 0.245 312 I C 2.382 178.675 176.117 0.292 0.000 1.100 312 I CA 0.953 62.444 61.300 0.319 0.000 1.374 312 I CB -0.388 37.797 38.000 0.309 0.000 1.057 312 I HN 0.180 nan 8.210 nan 0.000 0.413 313 A N 0.385 123.294 122.820 0.148 0.000 1.940 313 A HA -0.250 4.078 4.320 0.012 0.000 0.219 313 A C 2.216 179.830 177.584 0.050 0.000 1.176 313 A CA 1.845 53.928 52.037 0.077 0.000 0.631 313 A CB -0.587 18.431 19.000 0.030 0.000 0.814 313 A HN 0.472 nan 8.150 nan 0.000 0.446 314 E N -1.043 119.147 120.200 -0.016 0.000 2.047 314 E HA -0.152 4.206 4.350 0.012 0.000 0.191 314 E C 1.746 178.396 176.600 0.084 0.000 0.987 314 E CA 1.258 57.621 56.400 -0.061 0.000 0.799 314 E CB -0.318 29.234 29.700 -0.248 0.000 0.752 314 E HN 0.775 nan 8.360 nan 0.000 0.449 315 F N 1.296 121.404 119.950 0.262 0.000 2.171 315 F HA -0.187 4.351 4.527 0.018 0.000 0.300 315 F C 2.570 178.704 175.800 0.557 0.000 1.090 315 F CA 0.849 59.120 58.000 0.452 0.000 1.293 315 F CB -0.034 39.205 39.000 0.398 0.000 1.013 315 F HN -0.080 nan 8.300 nan 0.000 0.486 316 K N 0.809 121.497 120.400 0.480 0.000 2.026 316 K HA -0.206 4.122 4.320 0.012 0.000 0.208 316 K C 1.848 178.470 176.600 0.036 0.000 1.048 316 K CA 1.697 57.931 56.287 -0.089 0.000 0.929 316 K CB -0.132 32.060 32.500 -0.513 0.000 0.713 316 K HN 0.250 nan 8.250 nan 0.000 0.439 317 E N -0.114 120.135 120.200 0.081 0.000 2.058 317 E HA -0.230 4.127 4.350 0.012 0.000 0.194 317 E C 2.003 178.704 176.600 0.169 0.000 0.997 317 E CA 1.179 57.631 56.400 0.087 0.000 0.801 317 E CB -0.176 29.564 29.700 0.066 0.000 0.746 317 E HN 0.452 nan 8.360 nan 0.000 0.450 318 A N 1.093 124.087 122.820 0.290 0.000 1.883 318 A HA -0.212 4.115 4.320 0.012 0.000 0.217 318 A C 2.006 179.826 177.584 0.393 0.000 1.186 318 A CA 1.307 53.584 52.037 0.400 0.000 0.624 318 A CB -0.856 18.512 19.000 0.613 0.000 0.822 318 A HN 0.359 nan 8.150 nan 0.000 0.444 319 F N 0.940 120.918 119.950 0.047 0.000 2.126 319 F HA -0.183 4.349 4.527 0.007 0.000 0.299 319 F C 2.661 178.447 175.800 -0.023 0.000 1.096 319 F CA 1.864 59.645 58.000 -0.366 0.000 1.255 319 F CB -0.318 38.445 39.000 -0.395 0.000 0.997 319 F HN 0.239 nan 8.300 nan 0.000 0.479 320 S N 0.204 115.991 115.700 0.145 0.000 2.419 320 S HA -0.154 4.324 4.470 0.012 0.000 0.233 320 S C 2.083 176.672 174.600 -0.018 0.000 1.016 320 S CA 1.294 59.535 58.200 0.067 0.000 0.974 320 S CB -0.549 62.699 63.200 0.080 0.000 0.786 320 S HN 0.484 nan 8.310 nan 0.000 0.492 321 L N -0.419 120.793 121.223 -0.018 0.000 2.131 321 L HA -0.065 4.282 4.340 0.012 0.000 0.210 321 L C 2.039 178.758 176.870 -0.252 0.000 1.092 321 L CA 1.333 56.086 54.840 -0.145 0.000 0.759 321 L CB -0.516 41.421 42.059 -0.204 0.000 0.903 321 L HN 0.362 nan 8.230 nan 0.000 0.435 322 F N -0.537 119.280 119.950 -0.222 0.000 2.219 322 F HA -0.078 4.460 4.527 0.019 0.000 0.294 322 F C 1.374 176.995 175.800 -0.298 0.000 1.086 322 F CA 0.368 58.215 58.000 -0.256 0.000 1.330 322 F CB -0.145 38.651 39.000 -0.340 0.000 1.047 322 F HN -0.030 nan 8.300 nan 0.000 0.495 323 D N 0.927 121.185 120.400 -0.237 0.000 2.551 323 D HA 0.026 4.673 4.640 0.012 0.000 0.223 323 D C 1.166 177.419 176.300 -0.079 0.000 1.144 323 D CA 0.154 54.018 54.000 -0.227 0.000 1.025 323 D CB 0.117 40.692 40.800 -0.374 0.000 1.085 323 D HN -0.091 nan 8.370 nan 0.000 0.506 324 K N 1.365 121.731 120.400 -0.057 0.000 2.097 324 K HA -0.134 4.194 4.320 0.012 0.000 0.206 324 K C 1.068 177.660 176.600 -0.012 0.000 1.049 324 K CA 1.100 57.365 56.287 -0.036 0.000 0.933 324 K CB -0.096 32.381 32.500 -0.037 0.000 0.717 324 K HN 0.518 nan 8.250 nan 0.000 0.442 325 D N -0.845 119.552 120.400 -0.006 0.000 2.339 325 D HA 0.049 4.696 4.640 0.012 0.000 0.217 325 D C 0.926 177.239 176.300 0.022 0.000 1.050 325 D CA 0.569 54.573 54.000 0.007 0.000 0.856 325 D CB -0.162 40.641 40.800 0.005 0.000 0.922 325 D HN 0.205 nan 8.370 nan 0.000 0.518 326 G N 2.027 110.849 108.800 0.037 0.000 2.225 326 G HA2 -0.314 3.653 3.960 0.012 0.000 0.267 326 G HA3 -0.314 3.653 3.960 0.012 0.000 0.267 326 G C 0.502 175.417 174.900 0.024 0.000 1.024 326 G CA 0.572 45.715 45.100 0.073 0.000 0.784 326 G HN 0.579 nan 8.290 nan 0.000 0.507 327 D N -0.547 119.861 120.400 0.014 0.000 2.340 327 D HA 0.335 4.983 4.640 0.012 0.000 0.217 327 D C 1.720 178.001 176.300 -0.031 0.000 1.081 327 D CA 0.503 54.495 54.000 -0.013 0.000 0.842 327 D CB -0.527 40.280 40.800 0.012 0.000 0.934 327 D HN 1.503 nan 8.370 nan 0.000 0.511 328 G N -0.681 108.125 108.800 0.010 0.000 2.159 328 G HA2 -0.225 3.742 3.960 0.012 0.000 0.256 328 G HA3 -0.225 3.742 3.960 0.012 0.000 0.256 328 G C 0.226 175.345 174.900 0.365 0.000 0.977 328 G CA 0.490 45.645 45.100 0.092 0.000 0.652 328 G HN 0.688 nan 8.290 nan 0.000 0.531 329 T N -0.064 114.649 114.554 0.265 0.000 2.933 329 T HA 0.612 4.970 4.350 0.012 0.000 0.305 329 T C -0.268 174.480 174.700 0.080 0.000 1.092 329 T CA -0.573 61.676 62.100 0.249 0.000 1.008 329 T CB 1.031 69.992 68.868 0.155 0.000 1.102 329 T HN 0.453 nan 8.240 nan 0.000 0.469 330 I N 4.643 125.235 120.570 0.037 0.000 2.315 330 I HA 0.320 4.497 4.170 0.012 0.000 0.291 330 I C 1.208 177.330 176.117 0.009 0.000 1.006 330 I CA -0.626 60.640 61.300 -0.057 0.000 1.265 330 I CB 1.509 39.419 38.000 -0.149 0.000 1.387 330 I HN 0.666 nan 8.210 nan 0.000 0.475 331 T N 0.123 114.684 114.554 0.011 0.000 2.881 331 T HA 0.187 4.544 4.350 0.012 0.000 0.278 331 T C 1.384 176.099 174.700 0.024 0.000 0.982 331 T CA -0.161 61.951 62.100 0.020 0.000 0.989 331 T CB 1.416 70.295 68.868 0.018 0.000 1.058 331 T HN 0.726 nan 8.240 nan 0.000 0.529 332 T N -1.117 113.450 114.554 0.023 0.000 2.788 332 T HA -0.169 4.189 4.350 0.012 0.000 0.268 332 T C 1.809 176.525 174.700 0.027 0.000 1.044 332 T CA 1.370 63.486 62.100 0.026 0.000 1.139 332 T CB -0.506 68.374 68.868 0.019 0.000 0.867 332 T HN 0.701 nan 8.240 nan 0.000 0.454 333 K N 1.864 122.276 120.400 0.020 0.000 2.026 333 K HA -0.115 4.212 4.320 0.012 0.000 0.208 333 K C 2.191 178.802 176.600 0.017 0.000 1.048 333 K CA 1.855 58.151 56.287 0.015 0.000 0.929 333 K CB -0.531 31.975 32.500 0.010 0.000 0.713 333 K HN 0.567 nan 8.250 nan 0.000 0.439 334 E N -0.055 120.157 120.200 0.021 0.000 2.051 334 E HA -0.170 4.188 4.350 0.012 0.000 0.192 334 E C 1.949 178.590 176.600 0.069 0.000 0.991 334 E CA 1.274 57.690 56.400 0.026 0.000 0.799 334 E CB -0.256 29.452 29.700 0.015 0.000 0.748 334 E HN 0.254 nan 8.360 nan 0.000 0.449 335 L N 0.792 122.077 121.223 0.103 0.000 2.046 335 L HA -0.064 4.283 4.340 0.012 0.000 0.208 335 L C 2.163 179.097 176.870 0.108 0.000 1.077 335 L CA 2.248 57.191 54.840 0.172 0.000 0.747 335 L CB -0.923 41.213 42.059 0.128 0.000 0.896 335 L HN 0.105 nan 8.230 nan 0.000 0.432 336 G N -1.853 106.982 108.800 0.059 0.000 2.418 336 G HA2 -0.265 3.702 3.960 0.012 0.000 0.217 336 G HA3 -0.265 3.702 3.960 0.012 0.000 0.217 336 G C 1.452 176.361 174.900 0.015 0.000 1.158 336 G CA 1.201 46.322 45.100 0.035 0.000 0.771 336 G HN 0.429 nan 8.290 nan 0.000 0.545 337 T N 0.749 115.306 114.554 0.005 0.000 2.684 337 T HA -0.144 4.213 4.350 0.012 0.000 0.267 337 T C 2.533 177.204 174.700 -0.048 0.000 1.036 337 T CA 1.425 63.511 62.100 -0.022 0.000 1.148 337 T CB -0.312 68.539 68.868 -0.029 0.000 0.863 337 T HN 0.064 nan 8.240 nan 0.000 0.436 338 V N 1.256 121.136 119.914 -0.056 0.000 2.358 338 V HA -0.145 3.983 4.120 0.012 0.000 0.246 338 V C 2.480 178.528 176.094 -0.077 0.000 1.047 338 V CA 1.596 63.818 62.300 -0.130 0.000 1.035 338 V CB -0.549 31.113 31.823 -0.267 0.000 0.658 338 V HN 0.489 nan 8.190 nan 0.000 0.452 339 M N -0.885 118.712 119.600 -0.005 0.000 2.117 339 M HA -0.177 4.310 4.480 0.012 0.000 0.262 339 M C 2.462 178.757 176.300 -0.009 0.000 1.065 339 M CA 1.797 57.104 55.300 0.012 0.000 1.114 339 M CB -0.484 32.145 32.600 0.047 0.000 1.361 339 M HN 0.185 nan 8.290 nan 0.000 0.408 340 R N 0.105 120.598 120.500 -0.013 0.000 2.105 340 R HA -0.140 4.208 4.340 0.012 0.000 0.239 340 R C 2.487 178.767 176.300 -0.032 0.000 1.135 340 R CA 1.917 58.008 56.100 -0.016 0.000 0.967 340 R CB -0.500 29.791 30.300 -0.015 0.000 0.861 340 R HN 0.482 nan 8.270 nan 0.000 0.442 341 S N 0.599 116.263 115.700 -0.059 0.000 2.402 341 S HA -0.070 4.407 4.470 0.012 0.000 0.229 341 S C 1.731 176.273 174.600 -0.097 0.000 1.021 341 S CA 0.876 59.021 58.200 -0.092 0.000 0.974 341 S CB -0.146 62.976 63.200 -0.130 0.000 0.800 341 S HN 0.270 nan 8.310 nan 0.000 0.484 342 L N 0.947 122.124 121.223 -0.076 0.000 2.629 342 L HA 0.376 4.723 4.340 0.012 0.000 0.230 342 L C 1.726 178.590 176.870 -0.010 0.000 1.151 342 L CA 0.295 55.103 54.840 -0.054 0.000 0.924 342 L CB -0.341 41.678 42.059 -0.067 0.000 1.137 342 L HN 0.624 nan 8.230 nan 0.000 0.457 343 G N -0.215 108.583 108.800 -0.003 0.000 2.175 343 G HA2 -0.234 3.734 3.960 0.012 0.000 0.244 343 G HA3 -0.234 3.734 3.960 0.012 0.000 0.244 343 G C 0.100 175.004 174.900 0.007 0.000 0.982 343 G CA -0.348 44.758 45.100 0.010 0.000 0.641 343 G HN 0.446 nan 8.290 nan 0.000 0.527 344 Q N -0.276 119.528 119.800 0.006 0.000 2.282 344 Q HA 0.632 4.979 4.340 0.012 0.000 0.260 344 Q C -0.751 175.256 176.000 0.011 0.000 0.964 344 Q CA -0.652 55.158 55.803 0.011 0.000 0.880 344 Q CB 1.050 29.799 28.738 0.019 0.000 1.286 344 Q HN 0.247 nan 8.270 nan 0.000 0.445 345 N N 2.180 120.887 118.700 0.012 0.000 2.813 345 N HA 0.214 4.962 4.740 0.012 0.000 0.282 345 N C -2.552 172.966 175.510 0.013 0.000 1.748 345 N CA -0.971 52.085 53.050 0.011 0.000 0.860 345 N CB 0.630 39.121 38.487 0.007 0.000 1.204 345 N HN 0.407 nan 8.380 nan 0.000 0.490 346 P HA 0.084 nan 4.420 nan 0.000 0.269 346 P C 0.269 177.578 177.300 0.015 0.000 1.215 346 P CA -0.141 62.970 63.100 0.018 0.000 0.780 346 P CB 0.574 32.289 31.700 0.024 0.000 0.898 347 T N -2.031 112.530 114.554 0.013 0.000 2.788 347 T HA 0.080 4.437 4.350 0.012 0.000 0.287 347 T C 1.226 175.933 174.700 0.012 0.000 1.007 347 T CA -0.292 61.815 62.100 0.011 0.000 1.005 347 T CB 0.954 69.828 68.868 0.009 0.000 1.012 347 T HN 0.400 nan 8.240 nan 0.000 0.530 348 E N 1.018 121.225 120.200 0.010 0.000 2.058 348 E HA -0.102 4.255 4.350 0.012 0.000 0.194 348 E C 2.281 178.887 176.600 0.010 0.000 0.997 348 E CA 1.926 58.333 56.400 0.011 0.000 0.801 348 E CB -1.028 28.677 29.700 0.008 0.000 0.746 348 E HN 0.796 nan 8.360 nan 0.000 0.450 349 A N 0.508 123.333 122.820 0.008 0.000 1.908 349 A HA -0.234 4.094 4.320 0.012 0.000 0.218 349 A C 2.120 179.709 177.584 0.009 0.000 1.181 349 A CA 1.881 53.922 52.037 0.007 0.000 0.627 349 A CB -0.666 18.338 19.000 0.006 0.000 0.818 349 A HN 0.392 nan 8.150 nan 0.000 0.445 350 E N -0.318 119.888 120.200 0.011 0.000 2.072 350 E HA -0.120 4.238 4.350 0.012 0.000 0.191 350 E C 1.946 178.555 176.600 0.016 0.000 0.985 350 E CA 1.072 57.479 56.400 0.013 0.000 0.801 350 E CB -0.252 29.456 29.700 0.014 0.000 0.750 350 E HN 0.630 nan 8.360 nan 0.000 0.452 351 L N 0.542 121.776 121.223 0.018 0.000 2.046 351 L HA -0.233 4.114 4.340 0.012 0.000 0.208 351 L C 2.655 179.536 176.870 0.018 0.000 1.077 351 L CA 1.033 55.887 54.840 0.023 0.000 0.747 351 L CB -0.235 41.839 42.059 0.026 0.000 0.896 351 L HN 0.130 nan 8.230 nan 0.000 0.432 352 Q N 0.208 120.015 119.800 0.013 0.000 2.124 352 Q HA -0.216 4.131 4.340 0.012 0.000 0.202 352 Q C 1.745 177.749 176.000 0.006 0.000 0.977 352 Q CA 1.709 57.517 55.803 0.009 0.000 0.850 352 Q CB -0.119 28.622 28.738 0.005 0.000 0.901 352 Q HN 0.378 nan 8.270 nan 0.000 0.429 353 D N -0.668 119.736 120.400 0.007 0.000 2.123 353 D HA -0.180 4.468 4.640 0.012 0.000 0.196 353 D C 1.792 178.095 176.300 0.004 0.000 0.992 353 D CA 1.397 55.400 54.000 0.005 0.000 0.833 353 D CB -0.160 40.644 40.800 0.005 0.000 0.954 353 D HN 0.387 nan 8.370 nan 0.000 0.455 354 M N -0.095 119.510 119.600 0.009 0.000 2.077 354 M HA -0.089 4.398 4.480 0.012 0.000 0.261 354 M C 2.382 178.684 176.300 0.004 0.000 1.070 354 M CA 1.103 56.408 55.300 0.009 0.000 1.125 354 M CB -0.181 32.431 32.600 0.019 0.000 1.339 354 M HN -0.039 nan 8.290 nan 0.000 0.409 355 I N 0.514 121.089 120.570 0.008 0.000 2.226 355 I HA -0.313 3.864 4.170 0.012 0.000 0.245 355 I C 1.979 178.097 176.117 0.001 0.000 1.100 355 I CA 0.998 62.302 61.300 0.007 0.000 1.374 355 I CB -0.614 37.393 38.000 0.012 0.000 1.057 355 I HN 0.347 nan 8.210 nan 0.000 0.413 356 N N 0.780 119.480 118.700 -0.000 0.000 2.104 356 N HA -0.259 4.488 4.740 0.012 0.000 0.190 356 N C 1.758 177.263 175.510 -0.008 0.000 1.024 356 N CA 1.402 54.449 53.050 -0.004 0.000 0.853 356 N CB -0.434 38.050 38.487 -0.004 0.000 1.008 356 N HN 0.362 nan 8.380 nan 0.000 0.424 357 E N 0.685 120.879 120.200 -0.010 0.000 2.160 357 E HA -0.121 4.237 4.350 0.012 0.000 0.195 357 E C 1.414 178.000 176.600 -0.023 0.000 0.991 357 E CA 0.988 57.378 56.400 -0.016 0.000 0.810 357 E CB 0.073 29.763 29.700 -0.016 0.000 0.742 357 E HN 0.305 nan 8.360 nan 0.000 0.466 358 V N -1.967 117.933 119.914 -0.023 0.000 3.528 358 V HA 0.240 4.367 4.120 0.012 0.000 0.294 358 V C 0.385 176.466 176.094 -0.020 0.000 1.404 358 V CA 0.273 62.553 62.300 -0.033 0.000 1.065 358 V CB 0.178 31.974 31.823 -0.045 0.000 0.904 358 V HN 0.041 nan 8.190 nan 0.000 0.435 359 D N 1.544 121.939 120.400 -0.009 0.000 2.522 359 D HA 0.556 5.204 4.640 0.012 0.000 0.218 359 D C 1.367 177.665 176.300 -0.003 0.000 1.149 359 D CA 0.562 54.562 54.000 -0.000 0.000 0.981 359 D CB 1.125 41.925 40.800 0.001 0.000 1.041 359 D HN 0.321 nan 8.370 nan 0.000 0.518 360 A N 3.223 126.040 122.820 -0.005 0.000 1.933 360 A HA -0.181 4.146 4.320 0.012 0.000 0.218 360 A C 1.742 179.333 177.584 0.012 0.000 1.175 360 A CA 1.598 53.635 52.037 -0.001 0.000 0.628 360 A CB -0.236 18.760 19.000 -0.007 0.000 0.814 360 A HN 0.592 nan 8.150 nan 0.000 0.444 361 D N -1.735 118.673 120.400 0.013 0.000 2.349 361 D HA 0.210 4.857 4.640 0.012 0.000 0.224 361 D C 1.193 177.493 176.300 0.000 0.000 1.029 361 D CA 0.909 54.921 54.000 0.020 0.000 0.879 361 D CB -0.818 39.999 40.800 0.028 0.000 0.906 361 D HN 0.800 nan 8.370 nan 0.000 0.528 362 G N 1.862 110.654 108.800 -0.013 0.000 2.179 362 G HA2 -0.388 3.580 3.960 0.012 0.000 0.257 362 G HA3 -0.388 3.580 3.960 0.012 0.000 0.257 362 G C 0.774 175.622 174.900 -0.087 0.000 1.010 362 G CA 0.603 45.681 45.100 -0.037 0.000 0.736 362 G HN 0.603 nan 8.290 nan 0.000 0.513 363 N N 0.277 118.922 118.700 -0.092 0.000 2.398 363 N HA 0.315 5.063 4.740 0.012 0.000 0.188 363 N C 1.691 177.159 175.510 -0.069 0.000 1.122 363 N CA 0.996 53.954 53.050 -0.153 0.000 0.866 363 N CB -0.271 38.145 38.487 -0.119 0.000 0.970 363 N HN 1.615 nan 8.380 nan 0.000 0.462 364 G N -0.597 108.182 108.800 -0.034 0.000 2.176 364 G HA2 -0.262 3.706 3.960 0.012 0.000 0.253 364 G HA3 -0.262 3.706 3.960 0.012 0.000 0.253 364 G C 0.064 174.969 174.900 0.008 0.000 0.979 364 G CA 0.697 45.789 45.100 -0.014 0.000 0.641 364 G HN 0.888 nan 8.290 nan 0.000 0.530 365 T N -1.585 112.983 114.554 0.023 0.000 2.901 365 T HA 0.747 5.104 4.350 0.012 0.000 0.293 365 T C -0.283 174.458 174.700 0.069 0.000 1.084 365 T CA -0.901 61.226 62.100 0.045 0.000 1.008 365 T CB 2.422 71.324 68.868 0.057 0.000 1.170 365 T HN 0.626 nan 8.240 nan 0.000 0.509 366 I N 2.782 123.409 120.570 0.096 0.000 2.312 366 I HA 0.349 4.527 4.170 0.012 0.000 0.290 366 I C -0.141 176.142 176.117 0.278 0.000 1.008 366 I CA -0.853 60.539 61.300 0.153 0.000 1.226 366 I CB 0.906 38.999 38.000 0.155 0.000 1.371 366 I HN 0.791 nan 8.210 nan 0.000 0.468 367 D N 4.662 125.200 120.400 0.230 0.000 2.423 367 D HA 0.055 4.702 4.640 0.012 0.000 0.255 367 D C 0.834 177.236 176.300 0.171 0.000 1.174 367 D CA -0.485 53.670 54.000 0.257 0.000 1.008 367 D CB 0.806 41.689 40.800 0.137 0.000 1.101 367 D HN 0.395 nan 8.370 nan 0.000 0.516 368 F N 0.707 120.470 119.950 -0.312 0.000 2.095 368 F HA 0.039 4.575 4.527 0.015 0.000 0.298 368 F C -1.088 174.533 175.800 -0.298 0.000 1.104 368 F CA 0.655 58.220 58.000 -0.726 0.000 1.232 368 F CB -1.437 37.034 39.000 -0.882 0.000 0.987 368 F HN 0.291 nan 8.300 nan 0.000 0.475 369 P HA -0.200 nan 4.420 nan 0.000 0.216 369 P C 1.277 178.401 177.300 -0.293 0.000 1.150 369 P CA 2.254 65.111 63.100 -0.404 0.000 0.843 369 P CB -0.113 31.479 31.700 -0.180 0.000 0.787 370 E N -1.918 118.196 120.200 -0.143 0.000 2.072 370 E HA -0.165 4.193 4.350 0.012 0.000 0.191 370 E C 1.811 178.355 176.600 -0.093 0.000 0.985 370 E CA 0.676 57.025 56.400 -0.086 0.000 0.801 370 E CB -0.610 29.091 29.700 0.002 0.000 0.750 370 E HN 0.192 nan 8.360 nan 0.000 0.452 371 F N 1.649 121.478 119.950 -0.202 0.000 2.069 371 F HA -0.227 4.305 4.527 0.007 0.000 0.298 371 F C 2.006 177.562 175.800 -0.406 0.000 1.113 371 F CA 1.347 59.227 58.000 -0.199 0.000 1.214 371 F CB -0.228 38.793 39.000 0.036 0.000 0.978 371 F HN -0.062 nan 8.300 nan 0.000 0.474 372 L N -0.518 120.393 121.223 -0.518 0.000 2.013 372 L HA -0.327 4.020 4.340 0.012 0.000 0.212 372 L C 2.379 178.920 176.870 -0.548 0.000 1.073 372 L CA 2.165 56.591 54.840 -0.690 0.000 0.753 372 L CB -1.034 40.548 42.059 -0.795 0.000 0.890 372 L HN 0.199 nan 8.230 nan 0.000 0.432 373 T N -0.659 113.659 114.554 -0.393 0.000 2.746 373 T HA -0.284 4.074 4.350 0.012 0.000 0.267 373 T C 1.766 176.285 174.700 -0.302 0.000 1.039 373 T CA 1.703 63.629 62.100 -0.289 0.000 1.142 373 T CB -0.195 68.553 68.868 -0.200 0.000 0.866 373 T HN 0.320 nan 8.240 nan 0.000 0.444 374 M N 0.435 119.832 119.600 -0.338 0.000 2.080 374 M HA -0.092 4.395 4.480 0.012 0.000 0.260 374 M C 1.680 177.732 176.300 -0.412 0.000 1.068 374 M CA 1.663 56.764 55.300 -0.332 0.000 1.109 374 M CB -0.158 32.238 32.600 -0.339 0.000 1.342 374 M HN 0.117 nan 8.290 nan 0.000 0.405 375 M N -0.490 118.724 119.600 -0.643 0.000 2.562 375 M HA 0.079 4.567 4.480 0.012 0.000 0.257 375 M C 1.937 177.911 176.300 -0.544 0.000 1.099 375 M CA 0.975 55.842 55.300 -0.722 0.000 1.099 375 M CB -1.179 30.635 32.600 -1.310 0.000 1.427 375 M HN 0.462 nan 8.290 nan 0.000 0.489 376 A N 0.716 123.272 122.820 -0.440 0.000 2.220 376 A HA 0.040 4.367 4.320 0.012 0.000 0.211 376 A C 1.317 178.807 177.584 -0.158 0.000 1.176 376 A CA -0.288 51.602 52.037 -0.245 0.000 0.834 376 A CB -0.290 18.576 19.000 -0.223 0.000 0.868 376 A HN 0.546 nan 8.150 nan 0.000 0.488 377 R N 1.260 121.658 120.500 -0.171 0.000 3.097 377 R HA 0.079 4.427 4.340 0.012 0.000 0.212 377 R C -0.330 175.922 176.300 -0.080 0.000 1.651 377 R CA -0.106 55.924 56.100 -0.116 0.000 1.134 377 R CB -0.676 29.553 30.300 -0.118 0.000 1.241 377 R HN 0.226 nan 8.270 nan 0.000 0.640 378 K N 2.855 123.219 120.400 -0.059 0.000 2.600 378 K HA -0.111 4.217 4.320 0.012 0.000 0.280 378 K C -0.185 176.399 176.600 -0.026 0.000 0.971 378 K CA 0.949 57.216 56.287 -0.033 0.000 1.053 378 K CB 0.466 32.952 32.500 -0.023 0.000 0.856 378 K HN 0.540 nan 8.250 nan 0.000 0.495 379 M N 2.443 122.036 119.600 -0.013 0.000 2.690 379 M HA 0.250 4.738 4.480 0.012 0.000 0.302 379 M C -0.608 175.692 176.300 -0.000 0.000 1.234 379 M CA -1.166 54.130 55.300 -0.008 0.000 0.853 379 M CB 1.899 34.498 32.600 -0.001 0.000 1.748 379 M HN 0.388 nan 8.290 nan 0.000 0.469 380 K N 0.974 121.375 120.400 0.001 0.000 2.451 380 K HA -0.030 4.297 4.320 0.012 0.000 0.280 380 K C 0.292 176.899 176.600 0.011 0.000 1.020 380 K CA 0.308 56.598 56.287 0.005 0.000 1.008 380 K CB 0.458 32.960 32.500 0.004 0.000 0.917 380 K HN 0.448 nan 8.250 nan 0.000 0.478 381 D N 1.682 122.089 120.400 0.012 0.000 2.191 381 D HA -0.205 4.443 4.640 0.012 0.000 0.195 381 D C 1.331 177.646 176.300 0.025 0.000 1.003 381 D CA 2.193 56.204 54.000 0.018 0.000 0.867 381 D CB -0.084 40.725 40.800 0.015 0.000 0.926 381 D HN 0.841 nan 8.370 nan 0.000 0.450 382 T N -1.909 112.657 114.554 0.021 0.000 2.904 382 T HA -0.097 4.260 4.350 0.012 0.000 0.267 382 T C 1.443 176.160 174.700 0.028 0.000 1.059 382 T CA 0.938 63.052 62.100 0.023 0.000 1.137 382 T CB -0.145 68.732 68.868 0.015 0.000 0.879 382 T HN -0.086 nan 8.240 nan 0.000 0.467 383 D N 1.546 121.960 120.400 0.024 0.000 2.144 383 D HA 0.011 4.659 4.640 0.012 0.000 0.200 383 D C 2.468 178.793 176.300 0.042 0.000 0.978 383 D CA 0.971 54.988 54.000 0.028 0.000 0.833 383 D CB -0.429 40.382 40.800 0.018 0.000 0.961 383 D HN 0.365 nan 8.370 nan 0.000 0.470 384 S N 0.377 116.101 115.700 0.041 0.000 2.356 384 S HA -0.187 4.290 4.470 0.012 0.000 0.223 384 S C 1.844 176.490 174.600 0.077 0.000 1.032 384 S CA 1.133 59.365 58.200 0.054 0.000 1.005 384 S CB -0.206 63.020 63.200 0.042 0.000 0.867 384 S HN 0.419 nan 8.310 nan 0.000 0.449 385 E N 1.045 121.289 120.200 0.074 0.000 2.110 385 E HA -0.246 4.111 4.350 0.012 0.000 0.193 385 E C 1.952 178.623 176.600 0.119 0.000 0.988 385 E CA 1.384 57.846 56.400 0.104 0.000 0.804 385 E CB -0.108 29.642 29.700 0.084 0.000 0.745 385 E HN 0.396 nan 8.360 nan 0.000 0.458 386 E N 1.079 121.328 120.200 0.082 0.000 2.152 386 E HA -0.184 4.173 4.350 0.012 0.000 0.192 386 E C 1.833 178.497 176.600 0.106 0.000 0.983 386 E CA 1.390 57.834 56.400 0.073 0.000 0.818 386 E CB -0.129 29.597 29.700 0.043 0.000 0.758 386 E HN 0.451 nan 8.360 nan 0.000 0.467 387 E N 0.029 120.296 120.200 0.112 0.000 2.110 387 E HA -0.165 4.192 4.350 0.012 0.000 0.193 387 E C 1.970 178.697 176.600 0.212 0.000 0.988 387 E CA 1.325 57.807 56.400 0.137 0.000 0.804 387 E CB -0.157 29.610 29.700 0.111 0.000 0.745 387 E HN 0.402 nan 8.360 nan 0.000 0.458 388 I N 0.474 121.187 120.570 0.238 0.000 2.252 388 I HA -0.229 3.949 4.170 0.012 0.000 0.245 388 I C 2.658 179.065 176.117 0.484 0.000 1.102 388 I CA 0.888 62.410 61.300 0.369 0.000 1.385 388 I CB -0.261 37.916 38.000 0.296 0.000 1.064 388 I HN 0.076 nan 8.210 nan 0.000 0.414 389 R N 0.534 121.241 120.500 0.345 0.000 2.083 389 R HA -0.235 4.113 4.340 0.012 0.000 0.237 389 R C 2.267 178.697 176.300 0.216 0.000 1.137 389 R CA 1.712 57.944 56.100 0.220 0.000 0.951 389 R CB -0.365 29.923 30.300 -0.021 0.000 0.851 389 R HN 0.228 nan 8.270 nan 0.000 0.434 390 E N 0.977 121.288 120.200 0.184 0.000 2.077 390 E HA -0.147 4.211 4.350 0.012 0.000 0.193 390 E C 1.796 178.524 176.600 0.212 0.000 0.989 390 E CA 1.697 58.193 56.400 0.161 0.000 0.800 390 E CB -0.186 29.591 29.700 0.128 0.000 0.746 390 E HN 0.329 nan 8.360 nan 0.000 0.452 391 A N -0.166 122.842 122.820 0.312 0.000 1.933 391 A HA -0.125 4.203 4.320 0.012 0.000 0.218 391 A C 2.214 180.013 177.584 0.359 0.000 1.175 391 A CA 1.356 53.647 52.037 0.423 0.000 0.628 391 A CB -1.005 18.358 19.000 0.605 0.000 0.814 391 A HN 0.455 nan 8.150 nan 0.000 0.444 392 F N 0.857 120.791 119.950 -0.027 0.000 2.095 392 F HA -0.216 4.318 4.527 0.012 0.000 0.298 392 F C 2.403 178.104 175.800 -0.165 0.000 1.104 392 F CA 2.066 59.737 58.000 -0.548 0.000 1.232 392 F CB -0.204 38.551 39.000 -0.408 0.000 0.987 392 F HN 0.126 nan 8.300 nan 0.000 0.475 393 R N -0.347 120.181 120.500 0.047 0.000 2.120 393 R HA -0.131 4.216 4.340 0.012 0.000 0.234 393 R C 2.090 178.356 176.300 -0.056 0.000 1.123 393 R CA 1.458 57.546 56.100 -0.019 0.000 0.975 393 R CB -0.694 29.640 30.300 0.057 0.000 0.866 393 R HN 0.276 nan 8.270 nan 0.000 0.446 394 V N 0.236 120.153 119.914 0.005 0.000 2.358 394 V HA -0.215 3.912 4.120 0.012 0.000 0.246 394 V C 1.862 177.899 176.094 -0.096 0.000 1.047 394 V CA 1.724 64.007 62.300 -0.029 0.000 1.035 394 V CB -0.488 31.331 31.823 -0.007 0.000 0.658 394 V HN 0.164 nan 8.190 nan 0.000 0.452 395 F N 0.223 120.041 119.950 -0.219 0.000 2.163 395 F HA -0.043 4.491 4.527 0.012 0.000 0.297 395 F C 1.483 177.096 175.800 -0.312 0.000 1.094 395 F CA 1.349 59.208 58.000 -0.236 0.000 1.290 395 F CB -0.091 38.715 39.000 -0.324 0.000 1.017 395 F HN 0.143 nan 8.300 nan 0.000 0.483 396 D N 0.991 121.201 120.400 -0.316 0.000 2.545 396 D HA -0.027 4.620 4.640 0.012 0.000 0.227 396 D C 1.338 177.546 176.300 -0.154 0.000 1.150 396 D CA 0.229 54.036 54.000 -0.322 0.000 1.046 396 D CB 0.050 40.498 40.800 -0.587 0.000 1.098 396 D HN 0.109 nan 8.370 nan 0.000 0.502 397 K N 1.608 121.947 120.400 -0.103 0.000 2.063 397 K HA -0.180 4.147 4.320 0.012 0.000 0.208 397 K C 0.825 177.383 176.600 -0.071 0.000 1.048 397 K CA 1.551 57.785 56.287 -0.087 0.000 0.928 397 K CB 0.202 32.629 32.500 -0.122 0.000 0.713 397 K HN 0.376 nan 8.250 nan 0.000 0.442 398 D N -1.442 118.923 120.400 -0.058 0.000 2.339 398 D HA 0.044 4.692 4.640 0.012 0.000 0.217 398 D C 0.906 177.198 176.300 -0.012 0.000 1.050 398 D CA 0.685 54.666 54.000 -0.032 0.000 0.856 398 D CB 0.106 40.894 40.800 -0.021 0.000 0.922 398 D HN 0.348 nan 8.370 nan 0.000 0.518 399 G N 1.912 110.700 108.800 -0.020 0.000 2.179 399 G HA2 -0.380 3.588 3.960 0.012 0.000 0.257 399 G HA3 -0.380 3.588 3.960 0.012 0.000 0.257 399 G C 0.750 175.668 174.900 0.030 0.000 1.010 399 G CA 0.528 45.628 45.100 -0.001 0.000 0.736 399 G HN 0.589 nan 8.290 nan 0.000 0.513 400 N N 0.224 118.957 118.700 0.056 0.000 2.398 400 N HA 0.335 5.082 4.740 0.012 0.000 0.188 400 N C 1.654 177.226 175.510 0.103 0.000 1.122 400 N CA 0.883 53.999 53.050 0.110 0.000 0.866 400 N CB -0.198 38.382 38.487 0.155 0.000 0.970 400 N HN 1.607 nan 8.380 nan 0.000 0.462 401 G N -1.009 107.811 108.800 0.033 0.000 2.176 401 G HA2 -0.256 3.711 3.960 0.012 0.000 0.253 401 G HA3 -0.256 3.711 3.960 0.012 0.000 0.253 401 G C -0.692 174.010 174.900 -0.329 0.000 0.979 401 G CA 0.336 45.372 45.100 -0.107 0.000 0.641 401 G HN 0.440 nan 8.290 nan 0.000 0.530 402 Y N -0.398 120.029 120.300 0.212 0.000 2.406 402 Y HA 0.643 5.201 4.550 0.013 0.000 0.340 402 Y C 0.511 176.430 175.900 0.031 0.000 0.975 402 Y CA -1.194 57.008 58.100 0.171 0.000 1.056 402 Y CB 1.426 39.947 38.460 0.102 0.000 1.210 402 Y HN 0.091 nan 8.280 nan 0.000 0.448 403 I N 3.665 124.313 120.570 0.130 0.000 2.312 403 I HA 0.245 4.423 4.170 0.012 0.000 0.291 403 I C 0.289 176.469 176.117 0.106 0.000 1.031 403 I CA -0.265 61.044 61.300 0.015 0.000 1.293 403 I CB 0.772 38.742 38.000 -0.050 0.000 1.403 403 I HN 0.651 nan 8.210 nan 0.000 0.484 404 S N 4.803 120.552 115.700 0.081 0.000 2.669 404 S HA 0.518 4.995 4.470 0.012 0.000 0.270 404 S C 1.178 175.822 174.600 0.074 0.000 1.225 404 S CA -0.246 57.999 58.200 0.074 0.000 0.991 404 S CB 1.805 65.034 63.200 0.049 0.000 0.987 404 S HN 0.685 nan 8.310 nan 0.000 0.552 405 A N 1.434 124.292 122.820 0.063 0.000 1.908 405 A HA 0.111 4.438 4.320 0.012 0.000 0.218 405 A C 2.383 180.005 177.584 0.062 0.000 1.181 405 A CA 1.905 53.980 52.037 0.064 0.000 0.627 405 A CB -1.732 17.297 19.000 0.048 0.000 0.818 405 A HN 1.368 nan 8.150 nan 0.000 0.445 406 A N -0.281 122.567 122.820 0.047 0.000 1.908 406 A HA -0.202 4.125 4.320 0.012 0.000 0.218 406 A C 1.933 179.552 177.584 0.057 0.000 1.181 406 A CA 1.781 53.843 52.037 0.043 0.000 0.627 406 A CB -0.528 18.482 19.000 0.017 0.000 0.818 406 A HN 0.656 nan 8.150 nan 0.000 0.445 407 E N -0.907 119.322 120.200 0.048 0.000 2.072 407 E HA -0.151 4.206 4.350 0.012 0.000 0.191 407 E C 1.950 178.623 176.600 0.122 0.000 0.985 407 E CA 1.065 57.498 56.400 0.055 0.000 0.801 407 E CB -0.233 29.480 29.700 0.022 0.000 0.750 407 E HN 0.479 nan 8.360 nan 0.000 0.452 408 L N 1.426 122.735 121.223 0.144 0.000 2.017 408 L HA -0.178 4.169 4.340 0.012 0.000 0.208 408 L C 2.221 179.173 176.870 0.137 0.000 1.073 408 L CA 1.747 56.708 54.840 0.201 0.000 0.745 408 L CB -0.321 41.855 42.059 0.196 0.000 0.894 408 L HN -0.065 nan 8.230 nan 0.000 0.432 409 R N -1.652 118.913 120.500 0.108 0.000 2.096 409 R HA -0.270 4.078 4.340 0.012 0.000 0.240 409 R C 2.397 178.739 176.300 0.070 0.000 1.139 409 R CA 1.877 58.024 56.100 0.078 0.000 0.952 409 R CB -0.514 29.828 30.300 0.070 0.000 0.854 409 R HN 0.591 nan 8.270 nan 0.000 0.436 410 H N -0.230 118.833 119.070 -0.011 0.000 2.319 410 H HA -0.091 4.472 4.556 0.012 0.000 0.299 410 H C 1.844 177.131 175.328 -0.068 0.000 1.092 410 H CA 2.068 58.095 56.048 -0.035 0.000 1.302 410 H CB -0.072 29.668 29.762 -0.036 0.000 1.373 410 H HN -0.026 nan 8.280 nan 0.000 0.497 411 V N 0.476 120.374 119.914 -0.027 0.000 2.343 411 V HA -0.305 3.822 4.120 0.012 0.000 0.247 411 V C 2.562 178.549 176.094 -0.179 0.000 1.051 411 V CA 2.167 64.358 62.300 -0.182 0.000 1.036 411 V CB -0.547 31.077 31.823 -0.333 0.000 0.654 411 V HN 0.494 nan 8.190 nan 0.000 0.451 412 M N -0.547 119.003 119.600 -0.083 0.000 2.099 412 M HA -0.151 4.337 4.480 0.012 0.000 0.262 412 M C 2.347 178.595 176.300 -0.087 0.000 1.067 412 M CA 2.061 57.328 55.300 -0.055 0.000 1.124 412 M CB -0.700 31.909 32.600 0.015 0.000 1.353 412 M HN 0.331 nan 8.290 nan 0.000 0.410 413 T N 0.555 115.054 114.554 -0.091 0.000 2.720 413 T HA -0.145 4.212 4.350 0.012 0.000 0.268 413 T C 1.392 176.000 174.700 -0.153 0.000 1.037 413 T CA 1.788 63.827 62.100 -0.103 0.000 1.144 413 T CB -0.533 68.283 68.868 -0.087 0.000 0.864 413 T HN 0.440 nan 8.240 nan 0.000 0.444 414 N N 0.520 119.080 118.700 -0.234 0.000 2.216 414 N HA 0.101 4.848 4.740 0.012 0.000 0.183 414 N C 1.677 177.065 175.510 -0.202 0.000 1.017 414 N CA 0.582 53.482 53.050 -0.249 0.000 0.861 414 N CB -0.246 38.022 38.487 -0.364 0.000 0.986 414 N HN 0.261 nan 8.380 nan 0.000 0.428 415 L N -0.810 120.292 121.223 -0.202 0.000 2.265 415 L HA -0.014 4.333 4.340 0.012 0.000 0.215 415 L C 1.324 178.088 176.870 -0.178 0.000 1.117 415 L CA 0.944 55.656 54.840 -0.213 0.000 0.782 415 L CB -0.246 41.691 42.059 -0.203 0.000 0.914 415 L HN 0.420 nan 8.230 nan 0.000 0.441 416 G N -1.380 107.340 108.800 -0.133 0.000 2.192 416 G HA2 -0.164 3.803 3.960 0.012 0.000 0.193 416 G HA3 -0.164 3.803 3.960 0.012 0.000 0.193 416 G C 0.121 174.980 174.900 -0.069 0.000 0.999 416 G CA -0.546 44.494 45.100 -0.099 0.000 0.659 416 G HN 0.168 nan 8.290 nan 0.000 0.503 417 E N 0.709 120.872 120.200 -0.062 0.000 2.404 417 E HA 0.342 4.700 4.350 0.012 0.000 0.261 417 E C 0.223 176.806 176.600 -0.028 0.000 1.074 417 E CA 0.303 56.684 56.400 -0.033 0.000 0.917 417 E CB 0.569 30.260 29.700 -0.016 0.000 0.965 417 E HN 0.388 nan 8.360 nan 0.000 0.433 418 K N 2.520 122.911 120.400 -0.015 0.000 2.394 418 K HA 0.499 4.826 4.320 0.012 0.000 0.260 418 K C -0.550 176.049 176.600 -0.002 0.000 0.967 418 K CA -0.379 55.902 56.287 -0.011 0.000 0.855 418 K CB 1.085 33.579 32.500 -0.010 0.000 1.101 418 K HN 0.274 nan 8.250 nan 0.000 0.433 419 L N 1.667 122.892 121.223 0.002 0.000 2.434 419 L HA 0.406 4.753 4.340 0.012 0.000 0.260 419 L C 0.447 177.323 176.870 0.011 0.000 0.983 419 L CA -1.073 53.773 54.840 0.010 0.000 0.820 419 L CB 2.323 44.394 42.059 0.019 0.000 1.361 419 L HN 0.693 nan 8.230 nan 0.000 0.410 420 T N -3.758 110.803 114.554 0.012 0.000 2.828 420 T HA 0.117 4.474 4.350 0.012 0.000 0.290 420 T C 0.596 175.306 174.700 0.017 0.000 1.019 420 T CA -0.606 61.501 62.100 0.012 0.000 1.031 420 T CB 1.172 70.046 68.868 0.010 0.000 1.001 420 T HN 0.497 nan 8.240 nan 0.000 0.531 421 D N 0.691 121.101 120.400 0.017 0.000 2.144 421 D HA -0.071 4.576 4.640 0.012 0.000 0.199 421 D C 1.949 178.262 176.300 0.021 0.000 0.984 421 D CA 1.267 55.279 54.000 0.021 0.000 0.834 421 D CB -0.159 40.651 40.800 0.018 0.000 0.955 421 D HN 0.725 nan 8.370 nan 0.000 0.465 422 E N 0.762 120.972 120.200 0.017 0.000 2.106 422 E HA -0.118 4.240 4.350 0.012 0.000 0.192 422 E C 1.978 178.589 176.600 0.018 0.000 0.984 422 E CA 0.760 57.170 56.400 0.016 0.000 0.806 422 E CB -0.092 29.615 29.700 0.012 0.000 0.750 422 E HN 0.412 nan 8.360 nan 0.000 0.458 423 E N -0.012 120.199 120.200 0.019 0.000 2.107 423 E HA -0.112 4.246 4.350 0.012 0.000 0.191 423 E C 2.057 178.675 176.600 0.030 0.000 0.982 423 E CA 0.958 57.371 56.400 0.022 0.000 0.809 423 E CB 0.072 29.784 29.700 0.020 0.000 0.756 423 E HN 0.063 nan 8.360 nan 0.000 0.459 424 V N 2.056 121.991 119.914 0.035 0.000 2.332 424 V HA -0.259 3.869 4.120 0.012 0.000 0.248 424 V C 1.641 177.763 176.094 0.047 0.000 1.055 424 V CA 1.936 64.265 62.300 0.049 0.000 1.038 424 V CB -0.448 31.407 31.823 0.053 0.000 0.651 424 V HN 0.198 nan 8.190 nan 0.000 0.450 425 D N -0.381 120.041 120.400 0.036 0.000 2.144 425 D HA -0.137 4.510 4.640 0.012 0.000 0.199 425 D C 2.299 178.617 176.300 0.030 0.000 0.984 425 D CA 0.930 54.949 54.000 0.032 0.000 0.834 425 D CB -0.194 40.621 40.800 0.025 0.000 0.955 425 D HN 0.373 nan 8.370 nan 0.000 0.465 426 E N 0.025 120.241 120.200 0.026 0.000 2.110 426 E HA -0.092 4.265 4.350 0.012 0.000 0.193 426 E C 2.209 178.824 176.600 0.025 0.000 0.988 426 E CA 0.427 56.840 56.400 0.021 0.000 0.804 426 E CB -0.182 29.528 29.700 0.017 0.000 0.745 426 E HN 0.412 nan 8.360 nan 0.000 0.458 427 M N 0.031 119.651 119.600 0.033 0.000 2.086 427 M HA -0.156 4.331 4.480 0.012 0.000 0.261 427 M C 2.187 178.513 176.300 0.042 0.000 1.067 427 M CA 1.124 56.448 55.300 0.039 0.000 1.116 427 M CB -0.199 32.436 32.600 0.058 0.000 1.348 427 M HN 0.069 nan 8.290 nan 0.000 0.407 428 I N -0.239 120.362 120.570 0.051 0.000 2.226 428 I HA -0.296 3.881 4.170 0.012 0.000 0.245 428 I C 2.458 178.601 176.117 0.043 0.000 1.100 428 I CA 1.512 62.846 61.300 0.056 0.000 1.374 428 I CB -1.249 36.787 38.000 0.060 0.000 1.057 428 I HN 0.408 nan 8.210 nan 0.000 0.413 429 R N 0.876 121.395 120.500 0.032 0.000 2.096 429 R HA -0.215 4.132 4.340 0.012 0.000 0.240 429 R C 2.206 178.517 176.300 0.017 0.000 1.139 429 R CA 1.607 57.721 56.100 0.023 0.000 0.952 429 R CB -0.072 30.238 30.300 0.017 0.000 0.854 429 R HN 0.291 nan 8.270 nan 0.000 0.436 430 E N -0.233 119.975 120.200 0.013 0.000 2.110 430 E HA -0.153 4.205 4.350 0.012 0.000 0.193 430 E C 1.670 178.271 176.600 0.001 0.000 0.988 430 E CA 1.380 57.782 56.400 0.003 0.000 0.804 430 E CB -0.017 29.681 29.700 -0.003 0.000 0.745 430 E HN 0.486 nan 8.360 nan 0.000 0.458 431 A N 0.781 123.609 122.820 0.012 0.000 1.984 431 A HA -0.075 4.252 4.320 0.012 0.000 0.214 431 A C 1.036 178.639 177.584 0.031 0.000 1.173 431 A CA 0.322 52.368 52.037 0.015 0.000 0.673 431 A CB 0.005 19.025 19.000 0.034 0.000 0.830 431 A HN 0.032 nan 8.150 nan 0.000 0.453 432 D N 0.146 120.571 120.400 0.042 0.000 2.383 432 D HA 0.281 4.928 4.640 0.012 0.000 0.245 432 D C 0.770 177.090 176.300 0.034 0.000 1.263 432 D CA -0.030 54.001 54.000 0.052 0.000 0.936 432 D CB -0.102 40.729 40.800 0.052 0.000 1.053 432 D HN 0.336 nan 8.370 nan 0.000 0.507 433 I N 1.941 122.530 120.570 0.031 0.000 2.353 433 I HA -0.131 4.047 4.170 0.012 0.000 0.248 433 I C 1.583 177.714 176.117 0.023 0.000 1.119 433 I CA 0.800 62.112 61.300 0.020 0.000 1.417 433 I CB 0.036 38.042 38.000 0.011 0.000 1.078 433 I HN 0.368 nan 8.210 nan 0.000 0.421 434 D N 0.155 120.576 120.400 0.035 0.000 2.340 434 D HA 0.108 4.755 4.640 0.012 0.000 0.217 434 D C 1.443 177.758 176.300 0.025 0.000 1.081 434 D CA 0.420 54.439 54.000 0.032 0.000 0.842 434 D CB -0.050 40.776 40.800 0.043 0.000 0.934 434 D HN 0.248 nan 8.370 nan 0.000 0.511 435 G N 2.033 110.848 108.800 0.026 0.000 2.198 435 G HA2 -0.310 3.658 3.960 0.012 0.000 0.260 435 G HA3 -0.310 3.658 3.960 0.012 0.000 0.260 435 G C 0.480 175.386 174.900 0.010 0.000 1.025 435 G CA 0.513 45.623 45.100 0.017 0.000 0.769 435 G HN 0.544 nan 8.290 nan 0.000 0.507 436 D N -0.673 119.734 120.400 0.011 0.000 2.340 436 D HA 0.338 4.986 4.640 0.012 0.000 0.220 436 D C 1.825 178.116 176.300 -0.016 0.000 1.039 436 D CA 0.585 54.576 54.000 -0.016 0.000 0.866 436 D CB -0.541 40.230 40.800 -0.048 0.000 0.913 436 D HN 1.544 nan 8.370 nan 0.000 0.523 437 G N -0.265 108.541 108.800 0.010 0.000 2.176 437 G HA2 -0.270 3.698 3.960 0.012 0.000 0.253 437 G HA3 -0.270 3.698 3.960 0.012 0.000 0.253 437 G C 0.069 174.992 174.900 0.038 0.000 0.979 437 G CA 0.345 45.456 45.100 0.017 0.000 0.641 437 G HN 0.518 nan 8.290 nan 0.000 0.530 438 Q N -1.337 118.500 119.800 0.062 0.000 2.544 438 Q HA 0.688 5.035 4.340 0.012 0.000 0.291 438 Q C -1.023 175.095 176.000 0.195 0.000 1.068 438 Q CA -1.049 54.829 55.803 0.125 0.000 0.785 438 Q CB 2.833 31.654 28.738 0.139 0.000 1.481 438 Q HN 0.223 nan 8.270 nan 0.000 0.430 439 V N 2.674 122.733 119.914 0.242 0.000 2.357 439 V HA 0.247 4.374 4.120 0.012 0.000 0.284 439 V C -0.312 175.998 176.094 0.360 0.000 1.018 439 V CA -0.757 61.697 62.300 0.256 0.000 0.841 439 V CB 0.868 32.825 31.823 0.224 0.000 0.991 439 V HN 0.763 nan 8.190 nan 0.000 0.437 440 N N 3.479 122.348 118.700 0.281 0.000 2.476 440 N HA 0.144 4.891 4.740 0.012 0.000 0.287 440 N C 0.878 176.363 175.510 -0.042 0.000 1.262 440 N CA -0.612 52.519 53.050 0.136 0.000 0.980 440 N CB 0.417 38.928 38.487 0.041 0.000 1.163 440 N HN 0.479 nan 8.380 nan 0.000 0.592 441 Y N -0.125 119.827 120.300 -0.579 0.000 2.200 441 Y HA -0.086 4.471 4.550 0.012 0.000 0.290 441 Y C 1.570 177.289 175.900 -0.303 0.000 1.137 441 Y CA 1.914 59.450 58.100 -0.941 0.000 1.163 441 Y CB -0.174 37.647 38.460 -1.066 0.000 0.988 441 Y HN 0.587 nan 8.280 nan 0.000 0.518 442 E N 0.753 120.741 120.200 -0.352 0.000 2.085 442 E HA -0.203 4.155 4.350 0.012 0.000 0.194 442 E C 2.024 178.484 176.600 -0.233 0.000 0.994 442 E CA 1.970 58.193 56.400 -0.295 0.000 0.801 442 E CB -0.348 29.296 29.700 -0.093 0.000 0.743 442 E HN 0.658 nan 8.360 nan 0.000 0.453 443 E N -0.415 119.719 120.200 -0.111 0.000 2.106 443 E HA -0.136 4.222 4.350 0.012 0.000 0.192 443 E C 1.795 178.376 176.600 -0.032 0.000 0.984 443 E CA 0.703 57.078 56.400 -0.041 0.000 0.806 443 E CB -0.244 29.481 29.700 0.041 0.000 0.750 443 E HN 0.235 nan 8.360 nan 0.000 0.458 444 F N 0.946 120.783 119.950 -0.189 0.000 2.095 444 F HA -0.264 4.269 4.527 0.011 0.000 0.298 444 F C 2.085 177.740 175.800 -0.242 0.000 1.104 444 F CA 1.161 59.065 58.000 -0.161 0.000 1.232 444 F CB -0.056 38.942 39.000 -0.003 0.000 0.987 444 F HN -0.175 nan 8.300 nan 0.000 0.475 445 V N 0.349 120.074 119.914 -0.314 0.000 2.332 445 V HA -0.350 3.778 4.120 0.012 0.000 0.248 445 V C 2.213 178.153 176.094 -0.257 0.000 1.055 445 V CA 2.268 64.362 62.300 -0.344 0.000 1.038 445 V CB -0.929 30.634 31.823 -0.432 0.000 0.651 445 V HN 0.425 nan 8.190 nan 0.000 0.450 446 Q N -1.213 118.460 119.800 -0.212 0.000 2.124 446 Q HA -0.240 4.107 4.340 0.012 0.000 0.202 446 Q C 2.232 178.136 176.000 -0.160 0.000 0.977 446 Q CA 1.845 57.558 55.803 -0.150 0.000 0.850 446 Q CB -0.279 28.395 28.738 -0.108 0.000 0.901 446 Q HN 0.528 nan 8.270 nan 0.000 0.429 447 M N -0.308 119.170 119.600 -0.203 0.000 2.175 447 M HA -0.088 4.399 4.480 0.012 0.000 0.264 447 M C 1.554 177.696 176.300 -0.264 0.000 1.063 447 M CA 1.578 56.749 55.300 -0.215 0.000 1.119 447 M CB 0.148 32.608 32.600 -0.233 0.000 1.377 447 M HN 0.128 nan 8.290 nan 0.000 0.415 448 M N -0.539 118.839 119.600 -0.370 0.000 2.501 448 M HA 0.154 4.641 4.480 0.012 0.000 0.261 448 M C 0.984 177.171 176.300 -0.188 0.000 1.129 448 M CA 0.693 55.789 55.300 -0.340 0.000 1.126 448 M CB -1.261 31.020 32.600 -0.532 0.000 1.359 448 M HN 0.364 nan 8.290 nan 0.000 0.471 449 T N 0.000 114.457 114.554 -0.162 0.000 3.816 449 T HA 0.000 4.357 4.350 0.012 0.000 0.228 449 T CA 0.000 62.041 62.100 -0.098 0.000 1.349 449 T CB 0.000 68.822 68.868 -0.077 0.000 0.612 449 T HN 0.000 nan 8.240 nan 0.000 0.658