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 3ekh_1_A DATA FIRST_RESID 39 DATA SEQUENCE SSRRKWNKTG HAVRAIGRLS SLENVYIMAD KQKNGIKANF KIRHNIEDGG DATA SEQUENCE VQLAYHYQQN TPIGDGPVLL PDNHYLSVQS KLSKDPNEKR DHMVLLEFVT DATA SEQUENCE AAGITLXXXX XXXXXXXXXX VSKGEELFTG VVPILVELDG DVNGHKFSVS DATA SEQUENCE GEGEGDATYG KLTLKFICTT GKLPVPWPTL VTTLXXXVQC FSRYPDHMKQ DATA SEQUENCE HDFFKSAMPE GYIQERTIFF KDDGNYKTRA EVKFEGDTLV NRIELKGIDF DATA SEQUENCE KEDGNILGHK LEYNTRDQLT EEQIAEFKEA FSLFDKDGDG TITTKELGTV DATA SEQUENCE MRSLGQNPTE AELQDMINEV DADGNGTIDF PEFLTMMARW 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 0.000 174.629 174.600 0.049 0.000 1.055 39 S CA 0.000 58.226 58.200 0.044 0.000 1.107 39 S CB 0.000 63.219 63.200 0.031 0.000 0.593 40 S N 1.964 117.701 115.700 0.062 0.000 2.383 40 S HA -0.001 4.467 4.470 -0.003 0.000 0.227 40 S C 1.834 176.536 174.600 0.170 0.000 1.026 40 S CA 1.404 59.652 58.200 0.079 0.000 0.981 40 S CB -0.601 62.666 63.200 0.111 0.000 0.818 40 S HN 0.482 nan 8.310 nan 0.000 0.472 41 R N 1.702 122.307 120.500 0.176 0.000 2.148 41 R HA 0.184 4.522 4.340 -0.003 0.000 0.227 41 R C 2.316 178.718 176.300 0.169 0.000 1.103 41 R CA 1.218 57.438 56.100 0.200 0.000 0.983 41 R CB -0.597 29.772 30.300 0.114 0.000 0.874 41 R HN 0.501 nan 8.270 nan 0.000 0.451 42 R N -0.126 120.446 120.500 0.119 0.000 2.090 42 R HA 0.015 4.353 4.340 -0.003 0.000 0.228 42 R C 2.067 178.432 176.300 0.109 0.000 1.110 42 R CA 1.665 57.831 56.100 0.111 0.000 0.973 42 R CB -0.077 30.275 30.300 0.086 0.000 0.869 42 R HN 0.158 nan 8.270 nan 0.000 0.440 43 K N -0.759 119.676 120.400 0.058 0.000 2.148 43 K HA -0.146 4.172 4.320 -0.003 0.000 0.204 43 K C 1.691 178.277 176.600 -0.024 0.000 1.050 43 K CA 1.225 57.503 56.287 -0.015 0.000 0.942 43 K CB -0.038 32.392 32.500 -0.116 0.000 0.724 43 K HN 0.240 nan 8.250 nan 0.000 0.446 44 W N 1.850 123.167 121.300 0.028 0.000 2.379 44 W HA -0.124 4.534 4.660 -0.003 0.000 0.307 44 W C 2.012 178.517 176.519 -0.024 0.000 1.200 44 W CA 0.462 57.803 57.345 -0.006 0.000 1.297 44 W CB -0.207 29.217 29.460 -0.059 0.000 1.140 44 W HN 0.086 nan 8.180 nan 0.000 0.507 45 N N 0.494 119.318 118.700 0.207 0.000 2.166 45 N HA -0.180 4.558 4.740 -0.003 0.000 0.186 45 N C 1.546 177.092 175.510 0.059 0.000 1.019 45 N CA 1.524 54.584 53.050 0.016 0.000 0.856 45 N CB -0.684 37.835 38.487 0.053 0.000 0.993 45 N HN 0.235 nan 8.380 nan 0.000 0.426 46 K N 0.574 121.095 120.400 0.203 0.000 1.985 46 K HA -0.080 4.238 4.320 -0.003 0.000 0.210 46 K C 1.628 178.387 176.600 0.266 0.000 1.047 46 K CA 1.676 58.130 56.287 0.278 0.000 0.932 46 K CB -0.167 32.446 32.500 0.187 0.000 0.716 46 K HN 0.038 nan 8.250 nan 0.000 0.439 47 T N 0.080 114.759 114.554 0.208 0.000 2.777 47 T HA -0.070 4.278 4.350 -0.003 0.000 0.266 47 T C 1.817 176.719 174.700 0.336 0.000 1.040 47 T CA 1.232 63.482 62.100 0.251 0.000 1.141 47 T CB -0.594 68.442 68.868 0.279 0.000 0.868 47 T HN 0.549 nan 8.240 nan 0.000 0.444 48 G N 0.853 109.831 108.800 0.297 0.000 2.446 48 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.217 48 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.217 48 G C 1.206 176.244 174.900 0.231 0.000 1.168 48 G CA 0.983 46.218 45.100 0.225 0.000 0.771 48 G HN 0.592 nan 8.290 nan 0.000 0.551 49 H N 0.466 119.711 119.070 0.291 0.000 2.319 49 H HA 0.039 4.593 4.556 -0.004 0.000 0.299 49 H C 2.979 178.517 175.328 0.351 0.000 1.092 49 H CA 0.913 57.144 56.048 0.305 0.000 1.302 49 H CB 0.064 30.047 29.762 0.369 0.000 1.373 49 H HN 0.436 nan 8.280 nan 0.000 0.497 50 A N 0.495 123.621 122.820 0.511 0.000 1.877 50 A HA -0.155 4.163 4.320 -0.003 0.000 0.216 50 A C 2.602 180.440 177.584 0.423 0.000 1.186 50 A CA 1.714 54.066 52.037 0.526 0.000 0.620 50 A CB -0.828 18.302 19.000 0.217 0.000 0.822 50 A HN 0.221 nan 8.150 nan 0.000 0.443 51 V N -0.034 120.069 119.914 0.315 0.000 2.295 51 V HA -0.268 3.850 4.120 -0.003 0.000 0.246 51 V C 2.630 178.866 176.094 0.236 0.000 1.049 51 V CA 2.254 64.709 62.300 0.260 0.000 1.024 51 V CB -0.847 31.162 31.823 0.309 0.000 0.648 51 V HN 0.511 nan 8.190 nan 0.000 0.447 52 R N -0.063 120.585 120.500 0.246 0.000 2.096 52 R HA -0.091 4.247 4.340 -0.003 0.000 0.235 52 R C 2.441 178.800 176.300 0.098 0.000 1.127 52 R CA 1.378 57.575 56.100 0.161 0.000 0.968 52 R CB -0.541 29.868 30.300 0.182 0.000 0.861 52 R HN 0.550 nan 8.270 nan 0.000 0.440 53 A N 1.365 124.310 122.820 0.209 0.000 1.858 53 A HA -0.148 4.169 4.320 -0.003 0.000 0.216 53 A C 2.141 179.807 177.584 0.137 0.000 1.190 53 A CA 1.206 53.363 52.037 0.199 0.000 0.617 53 A CB -0.513 18.639 19.000 0.254 0.000 0.827 53 A HN 0.170 nan 8.150 nan 0.000 0.443 54 I N -0.145 120.552 120.570 0.213 0.000 2.208 54 I HA -0.259 3.909 4.170 -0.003 0.000 0.245 54 I C 2.670 178.822 176.117 0.058 0.000 1.097 54 I CA 1.204 62.601 61.300 0.163 0.000 1.363 54 I CB -0.585 37.542 38.000 0.212 0.000 1.051 54 I HN 0.422 nan 8.210 nan 0.000 0.413 55 G N 0.561 109.379 108.800 0.031 0.000 2.421 55 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.216 55 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.216 55 G C 1.782 176.588 174.900 -0.157 0.000 1.171 55 G CA 0.347 45.426 45.100 -0.035 0.000 0.775 55 G HN 0.166 nan 8.290 nan 0.000 0.543 56 R N 0.155 120.465 120.500 -0.317 0.000 2.092 56 R HA 0.120 4.458 4.340 -0.003 0.000 0.231 56 R C 2.638 178.689 176.300 -0.416 0.000 1.119 56 R CA 0.400 56.095 56.100 -0.675 0.000 0.970 56 R CB -0.947 28.341 30.300 -1.687 0.000 0.864 56 R HN 0.399 nan 8.270 nan 0.000 0.440 57 L N 0.430 121.567 121.223 -0.143 0.000 2.187 57 L HA -0.135 4.203 4.340 -0.003 0.000 0.213 57 L C 1.705 178.559 176.870 -0.027 0.000 1.100 57 L CA 1.156 55.997 54.840 0.001 0.000 0.765 57 L CB -0.213 41.882 42.059 0.061 0.000 0.904 57 L HN 0.059 nan 8.230 nan 0.000 0.437 58 S N -1.514 114.152 115.700 -0.057 0.000 2.540 58 S HA 0.014 4.482 4.470 -0.003 0.000 0.218 58 S C 1.562 176.122 174.600 -0.065 0.000 0.977 58 S CA 0.539 58.713 58.200 -0.043 0.000 0.918 58 S CB 0.319 63.505 63.200 -0.023 0.000 0.806 58 S HN 0.506 nan 8.310 nan 0.000 0.496 59 S N 1.122 116.756 115.700 -0.109 0.000 2.568 59 S HA 0.378 4.846 4.470 -0.003 0.000 0.232 59 S C 0.400 174.957 174.600 -0.072 0.000 0.975 59 S CA -0.436 57.703 58.200 -0.101 0.000 0.949 59 S CB -0.618 62.494 63.200 -0.147 0.000 0.829 59 S HN 0.323 nan 8.310 nan 0.000 0.479 60 L N 1.231 122.430 121.223 -0.041 0.000 3.634 60 L HA -0.136 4.202 4.340 -0.003 0.000 0.647 60 L C 0.455 177.429 176.870 0.174 0.000 1.199 60 L CA 0.083 54.972 54.840 0.081 0.000 1.027 60 L CB -1.156 40.887 42.059 -0.026 0.000 1.511 60 L HN 0.344 nan 8.230 nan 0.000 0.855 61 E N -0.650 119.597 120.200 0.078 0.000 2.472 61 E HA 0.176 4.524 4.350 -0.003 0.000 0.196 61 E C 0.766 177.333 176.600 -0.055 0.000 1.033 61 E CA 0.197 56.589 56.400 -0.013 0.000 0.886 61 E CB 0.284 29.914 29.700 -0.116 0.000 0.944 61 E HN 0.585 nan 8.360 nan 0.000 0.492 62 N N 0.346 118.893 118.700 -0.255 0.000 2.448 62 N HA 0.182 4.920 4.740 -0.003 0.000 0.274 62 N C -0.229 174.769 175.510 -0.854 0.000 1.239 62 N CA -0.464 52.212 53.050 -0.623 0.000 0.982 62 N CB 1.254 39.164 38.487 -0.961 0.000 1.199 62 N HN -0.251 nan 8.380 nan 0.000 0.576 63 V N 2.290 121.775 119.914 -0.714 0.000 2.320 63 V HA 0.184 4.302 4.120 -0.003 0.000 0.265 63 V C -0.881 174.934 176.094 -0.466 0.000 1.048 63 V CA -0.408 61.517 62.300 -0.625 0.000 0.865 63 V CB -1.067 30.328 31.823 -0.712 0.000 1.043 63 V HN 0.383 nan 8.190 nan 0.000 0.474 64 Y N 5.142 125.485 120.300 0.071 0.000 2.365 64 Y HA 0.554 5.102 4.550 -0.003 0.000 0.340 64 Y C 0.353 176.263 175.900 0.017 0.000 1.016 64 Y CA -0.632 57.503 58.100 0.060 0.000 1.196 64 Y CB 0.711 39.216 38.460 0.074 0.000 1.167 64 Y HN 0.440 nan 8.280 nan 0.000 0.509 65 I N 5.081 125.644 120.570 -0.011 0.000 2.441 65 I HA 0.497 4.665 4.170 -0.003 0.000 0.295 65 I C -0.698 175.367 176.117 -0.086 0.000 0.994 65 I CA -0.695 60.540 61.300 -0.109 0.000 1.144 65 I CB 1.428 39.234 38.000 -0.322 0.000 1.314 65 I HN 0.492 nan 8.210 nan 0.000 0.445 66 M N 4.646 124.233 119.600 -0.023 0.000 2.501 66 M HA 0.569 5.047 4.480 -0.003 0.000 0.293 66 M C -0.326 175.954 176.300 -0.034 0.000 1.192 66 M CA -0.238 55.062 55.300 0.001 0.000 0.886 66 M CB 2.122 34.739 32.600 0.029 0.000 1.710 66 M HN 0.566 nan 8.290 nan 0.000 0.457 67 A N 0.659 123.470 122.820 -0.017 0.000 2.498 67 A HA 0.361 4.679 4.320 -0.003 0.000 0.239 67 A C -0.405 177.146 177.584 -0.056 0.000 1.068 67 A CA 0.200 52.208 52.037 -0.048 0.000 0.766 67 A CB -0.052 18.945 19.000 -0.004 0.000 1.003 67 A HN 0.770 nan 8.150 nan 0.000 0.497 68 D N 1.153 121.497 120.400 -0.093 0.000 2.412 68 D HA 0.261 4.899 4.640 -0.003 0.000 0.276 68 D C 0.776 177.045 176.300 -0.051 0.000 1.196 68 D CA -0.467 53.493 54.000 -0.066 0.000 0.905 68 D CB 1.047 41.797 40.800 -0.084 0.000 1.081 68 D HN 0.457 nan 8.370 nan 0.000 0.502 69 K N 1.850 122.235 120.400 -0.024 0.000 2.097 69 K HA -0.160 4.158 4.320 -0.003 0.000 0.206 69 K C 1.683 178.281 176.600 -0.004 0.000 1.049 69 K CA 1.554 57.836 56.287 -0.009 0.000 0.933 69 K CB 0.003 32.504 32.500 0.001 0.000 0.717 69 K HN 0.364 nan 8.250 nan 0.000 0.442 70 Q N -0.195 119.603 119.800 -0.005 0.000 2.181 70 Q HA -0.123 4.215 4.340 -0.003 0.000 0.205 70 Q C 0.654 176.656 176.000 0.004 0.000 0.980 70 Q CA 1.418 57.221 55.803 0.001 0.000 0.862 70 Q CB 0.198 28.936 28.738 0.000 0.000 0.905 70 Q HN 0.091 nan 8.270 nan 0.000 0.429 71 K N -0.074 120.323 120.400 -0.004 0.000 2.373 71 K HA 0.062 4.380 4.320 -0.003 0.000 0.202 71 K C 0.103 176.710 176.600 0.011 0.000 1.025 71 K CA 0.033 56.322 56.287 0.004 0.000 1.115 71 K CB 0.475 32.971 32.500 -0.008 0.000 0.858 71 K HN 0.169 nan 8.250 nan 0.000 0.525 72 N N 1.007 119.713 118.700 0.009 0.000 2.721 72 N HA -0.193 4.545 4.740 -0.003 0.000 0.249 72 N C -0.102 175.428 175.510 0.033 0.000 1.072 72 N CA 1.118 54.188 53.050 0.034 0.000 0.710 72 N CB -0.897 37.629 38.487 0.066 0.000 0.993 72 N HN 0.495 nan 8.380 nan 0.000 0.547 73 G N -1.278 107.453 108.800 -0.116 0.000 2.933 73 G HA2 0.666 4.624 3.960 -0.003 0.000 0.203 73 G HA3 0.666 4.624 3.960 -0.003 0.000 0.203 73 G C -0.740 173.814 174.900 -0.578 0.000 1.170 73 G CA -0.151 44.678 45.100 -0.452 0.000 0.880 73 G HN 0.684 nan 8.290 nan 0.000 0.573 74 I N -1.867 118.277 120.570 -0.710 0.000 3.074 74 I HA 0.830 4.998 4.170 -0.003 0.000 0.310 74 I C -0.847 175.121 176.117 -0.248 0.000 1.153 74 I CA -1.151 59.858 61.300 -0.484 0.000 0.993 74 I CB 2.611 40.223 38.000 -0.646 0.000 1.237 74 I HN 0.716 nan 8.210 nan 0.000 0.443 75 K N 2.757 123.088 120.400 -0.114 0.000 2.395 75 K HA 0.992 5.310 4.320 -0.003 0.000 0.247 75 K C -1.439 175.201 176.600 0.067 0.000 0.973 75 K CA -0.947 55.341 56.287 0.002 0.000 0.828 75 K CB 2.460 34.980 32.500 0.033 0.000 1.272 75 K HN 1.035 nan 8.250 nan 0.000 0.439 76 A N 1.465 124.379 122.820 0.157 0.000 2.587 76 A HA 0.562 4.880 4.320 -0.003 0.000 0.293 76 A C -1.732 176.022 177.584 0.283 0.000 1.087 76 A CA -0.934 51.242 52.037 0.232 0.000 0.692 76 A CB 1.502 20.669 19.000 0.280 0.000 1.291 76 A HN 0.991 nan 8.150 nan 0.000 0.407 77 N N -0.321 118.574 118.700 0.325 0.000 2.331 77 N HA 0.795 5.533 4.740 -0.003 0.000 0.280 77 N C -1.040 174.692 175.510 0.370 0.000 1.155 77 N CA -0.333 52.822 53.050 0.176 0.000 0.822 77 N CB 2.313 40.851 38.487 0.084 0.000 1.619 77 N HN 1.125 nan 8.380 nan 0.000 0.476 78 F N -2.061 117.874 119.950 -0.026 0.000 2.842 78 F HA 0.548 5.072 4.527 -0.004 0.000 0.319 78 F C -1.614 174.122 175.800 -0.106 0.000 1.159 78 F CA -1.122 56.853 58.000 -0.042 0.000 0.902 78 F CB 1.479 40.383 39.000 -0.159 0.000 1.311 78 F HN 0.509 nan 8.300 nan 0.000 0.453 79 K N 2.073 122.477 120.400 0.006 0.000 2.270 79 K HA 0.685 5.003 4.320 -0.003 0.000 0.255 79 K C -1.737 174.763 176.600 -0.166 0.000 0.936 79 K CA -0.733 55.402 56.287 -0.253 0.000 0.809 79 K CB 1.504 33.801 32.500 -0.339 0.000 1.131 79 K HN 0.672 nan 8.250 nan 0.000 0.427 80 I N 4.119 124.544 120.570 -0.242 0.000 2.441 80 I HA 0.362 4.530 4.170 -0.003 0.000 0.295 80 I C -0.090 175.811 176.117 -0.361 0.000 0.994 80 I CA -0.779 60.365 61.300 -0.260 0.000 1.144 80 I CB 1.630 39.477 38.000 -0.254 0.000 1.314 80 I HN 0.638 nan 8.210 nan 0.000 0.445 81 R N 5.215 125.536 120.500 -0.297 0.000 2.229 81 R HA 0.394 4.732 4.340 -0.003 0.000 0.328 81 R C -0.752 175.412 176.300 -0.226 0.000 1.009 81 R CA -0.623 55.352 56.100 -0.208 0.000 0.864 81 R CB 0.971 31.210 30.300 -0.101 0.000 1.085 81 R HN 0.445 nan 8.270 nan 0.000 0.453 82 H N 2.433 121.534 119.070 0.053 0.000 2.581 82 H HA 0.185 4.739 4.556 -0.003 0.000 0.308 82 H C -0.267 175.096 175.328 0.059 0.000 1.040 82 H CA -0.882 55.210 56.048 0.072 0.000 1.231 82 H CB 0.878 30.711 29.762 0.118 0.000 1.396 82 H HN 0.371 nan 8.280 nan 0.000 0.467 83 N N 3.229 122.024 118.700 0.158 0.000 2.412 83 N HA 0.013 4.751 4.740 -0.003 0.000 0.258 83 N C 0.367 175.941 175.510 0.106 0.000 1.236 83 N CA 0.232 53.346 53.050 0.107 0.000 0.882 83 N CB 0.910 39.446 38.487 0.082 0.000 1.066 83 N HN 0.498 nan 8.380 nan 0.000 0.465 84 I N 1.605 122.225 120.570 0.084 0.000 2.395 84 I HA 0.007 4.175 4.170 -0.003 0.000 0.289 84 I C 1.722 177.872 176.117 0.056 0.000 1.023 84 I CA -0.336 61.005 61.300 0.069 0.000 1.350 84 I CB 1.166 39.202 38.000 0.060 0.000 1.409 84 I HN 0.495 nan 8.210 nan 0.000 0.507 85 E N 3.261 123.493 120.200 0.053 0.000 2.070 85 E HA -0.244 4.104 4.350 -0.003 0.000 0.197 85 E C 0.923 177.544 176.600 0.036 0.000 1.004 85 E CA 1.796 58.224 56.400 0.048 0.000 0.805 85 E CB 0.119 29.848 29.700 0.048 0.000 0.744 85 E HN 0.559 nan 8.360 nan 0.000 0.451 86 D N -0.632 119.786 120.400 0.030 0.000 2.325 86 D HA 0.248 4.886 4.640 -0.003 0.000 0.225 86 D C -0.063 176.247 176.300 0.017 0.000 1.096 86 D CA 0.981 54.993 54.000 0.021 0.000 0.844 86 D CB 0.440 41.250 40.800 0.017 0.000 0.925 86 D HN 0.263 nan 8.370 nan 0.000 0.513 87 G N -0.853 107.961 108.800 0.023 0.000 2.697 87 G HA2 0.456 4.414 3.960 -0.003 0.000 0.684 87 G HA3 0.456 4.414 3.960 -0.003 0.000 0.684 87 G C 0.084 175.001 174.900 0.028 0.000 1.274 87 G CA -0.347 44.764 45.100 0.018 0.000 0.806 87 G HN 0.593 nan 8.290 nan 0.000 0.644 88 G N -1.595 107.223 108.800 0.030 0.000 2.631 88 G HA2 0.453 4.411 3.960 -0.003 0.000 0.504 88 G HA3 0.453 4.411 3.960 -0.003 0.000 0.504 88 G C -0.526 174.405 174.900 0.053 0.000 1.306 88 G CA 0.376 45.500 45.100 0.040 0.000 0.897 88 G HN 2.222 nan 8.290 nan 0.000 0.520 89 V N -0.004 119.945 119.914 0.060 0.000 2.709 89 V HA 0.773 4.891 4.120 -0.003 0.000 0.308 89 V C -0.384 175.764 176.094 0.090 0.000 1.062 89 V CA -0.237 62.105 62.300 0.070 0.000 0.901 89 V CB 1.841 33.691 31.823 0.044 0.000 1.003 89 V HN 1.343 nan 8.190 nan 0.000 0.425 90 Q N 5.296 125.174 119.800 0.131 0.000 2.368 90 Q HA 0.574 4.912 4.340 -0.003 0.000 0.256 90 Q C -1.440 174.662 176.000 0.169 0.000 0.980 90 Q CA -0.083 55.826 55.803 0.177 0.000 0.887 90 Q CB 1.317 30.195 28.738 0.234 0.000 1.221 90 Q HN 0.766 nan 8.270 nan 0.000 0.458 91 L N 2.611 123.894 121.223 0.100 0.000 2.350 91 L HA 0.773 5.111 4.340 -0.003 0.000 0.275 91 L C -0.239 176.598 176.870 -0.055 0.000 1.099 91 L CA -0.879 53.923 54.840 -0.063 0.000 0.808 91 L CB 1.368 43.354 42.059 -0.122 0.000 1.149 91 L HN 0.775 nan 8.230 nan 0.000 0.442 92 A N 3.390 126.050 122.820 -0.268 0.000 2.410 92 A HA 0.565 4.883 4.320 -0.003 0.000 0.289 92 A C -1.400 175.977 177.584 -0.345 0.000 1.200 92 A CA -0.374 51.422 52.037 -0.401 0.000 0.751 92 A CB 0.289 19.015 19.000 -0.457 0.000 1.161 92 A HN 0.543 nan 8.150 nan 0.000 0.459 93 Y N 1.906 122.078 120.300 -0.213 0.000 2.383 93 Y HA 0.425 4.973 4.550 -0.003 0.000 0.344 93 Y C 0.421 176.136 175.900 -0.307 0.000 0.986 93 Y CA 0.289 58.276 58.100 -0.188 0.000 1.175 93 Y CB 0.789 39.175 38.460 -0.124 0.000 1.152 93 Y HN 0.708 nan 8.280 nan 0.000 0.511 94 H N 2.322 121.054 119.070 -0.562 0.000 2.458 94 H HA 0.412 4.966 4.556 -0.004 0.000 0.330 94 H C -1.343 173.569 175.328 -0.693 0.000 1.111 94 H CA -0.882 54.756 56.048 -0.683 0.000 1.245 94 H CB 0.668 29.588 29.762 -1.403 0.000 1.456 94 H HN 0.506 nan 8.280 nan 0.000 0.488 95 Y N 0.940 121.241 120.300 0.001 0.000 2.391 95 Y HA 0.343 4.891 4.550 -0.003 0.000 0.341 95 Y C -0.113 175.835 175.900 0.080 0.000 0.965 95 Y CA -0.744 57.398 58.100 0.069 0.000 1.067 95 Y CB 1.973 40.506 38.460 0.121 0.000 1.199 95 Y HN 0.555 nan 8.280 nan 0.000 0.450 96 Q N 3.435 123.390 119.800 0.258 0.000 2.389 96 Q HA 0.565 4.903 4.340 -0.003 0.000 0.277 96 Q C -1.785 174.318 176.000 0.171 0.000 1.082 96 Q CA -0.925 55.010 55.803 0.221 0.000 0.810 96 Q CB 2.706 31.614 28.738 0.283 0.000 1.374 96 Q HN 0.788 nan 8.270 nan 0.000 0.422 97 Q N 2.083 121.964 119.800 0.136 0.000 2.345 97 Q HA 0.560 4.898 4.340 -0.003 0.000 0.275 97 Q C -1.700 174.341 176.000 0.068 0.000 1.063 97 Q CA -0.921 54.924 55.803 0.070 0.000 0.819 97 Q CB 1.876 30.647 28.738 0.056 0.000 1.356 97 Q HN 0.584 nan 8.270 nan 0.000 0.418 98 N N 0.946 119.627 118.700 -0.032 0.000 2.258 98 N HA 0.613 5.351 4.740 -0.003 0.000 0.299 98 N C -1.635 173.842 175.510 -0.054 0.000 1.047 98 N CA -0.301 52.744 53.050 -0.008 0.000 0.814 98 N CB 2.482 40.890 38.487 -0.132 0.000 1.413 98 N HN 0.626 nan 8.380 nan 0.000 0.478 99 T N 0.649 115.296 114.554 0.155 0.000 2.886 99 T HA 0.556 4.904 4.350 -0.003 0.000 0.292 99 T C -2.839 172.065 174.700 0.341 0.000 1.012 99 T CA -1.479 60.731 62.100 0.184 0.000 0.982 99 T CB 2.070 71.012 68.868 0.123 0.000 1.018 99 T HN 0.206 nan 8.240 nan 0.000 0.451 100 P HA 0.317 nan 4.420 nan 0.000 0.269 100 P C 0.467 177.885 177.300 0.196 0.000 1.209 100 P CA -0.311 62.967 63.100 0.297 0.000 0.776 100 P CB 0.741 32.571 31.700 0.216 0.000 0.876 101 I N 0.471 121.139 120.570 0.164 0.000 2.480 101 I HA 0.007 4.175 4.170 -0.003 0.000 0.251 101 I C 1.623 177.789 176.117 0.082 0.000 1.124 101 I CA 0.990 62.356 61.300 0.110 0.000 1.444 101 I CB -0.541 37.510 38.000 0.086 0.000 1.098 101 I HN 0.424 nan 8.210 nan 0.000 0.428 102 G N -0.252 108.593 108.800 0.075 0.000 2.557 102 G HA2 0.085 4.043 3.960 -0.003 0.000 0.292 102 G HA3 0.085 4.043 3.960 -0.003 0.000 0.292 102 G C 0.007 174.938 174.900 0.053 0.000 1.237 102 G CA -0.259 44.873 45.100 0.054 0.000 0.978 102 G HN 0.114 nan 8.290 nan 0.000 0.498 103 D N -0.445 119.978 120.400 0.039 0.000 2.369 103 D HA 0.098 4.736 4.640 -0.003 0.000 0.211 103 D C 1.555 177.872 176.300 0.028 0.000 1.077 103 D CA 0.139 54.160 54.000 0.035 0.000 0.842 103 D CB 0.614 41.431 40.800 0.028 0.000 0.947 103 D HN 0.401 nan 8.370 nan 0.000 0.509 104 G N 2.483 111.296 108.800 0.023 0.000 2.636 104 G HA2 0.248 4.206 3.960 -0.003 0.000 0.246 104 G HA3 0.248 4.206 3.960 -0.003 0.000 0.246 104 G C -2.116 172.792 174.900 0.013 0.000 1.216 104 G CA -0.635 44.472 45.100 0.012 0.000 0.854 104 G HN -0.047 nan 8.290 nan 0.000 0.572 105 P HA 0.304 nan 4.420 nan 0.000 0.275 105 P C -0.171 177.124 177.300 -0.008 0.000 1.227 105 P CA -0.140 62.963 63.100 0.004 0.000 0.781 105 P CB 1.352 33.050 31.700 -0.003 0.000 0.906 106 V N 0.495 120.414 119.914 0.009 0.000 3.074 106 V HA 0.553 4.671 4.120 -0.003 0.000 0.314 106 V C -0.416 175.688 176.094 0.016 0.000 1.117 106 V CA -1.322 60.971 62.300 -0.011 0.000 1.014 106 V CB 1.733 33.576 31.823 0.034 0.000 1.057 106 V HN 0.277 nan 8.190 nan 0.000 0.438 107 L N 2.689 123.908 121.223 -0.007 0.000 2.265 107 L HA 0.487 4.825 4.340 -0.003 0.000 0.288 107 L C -0.464 176.467 176.870 0.101 0.000 1.058 107 L CA -0.297 54.544 54.840 0.003 0.000 0.809 107 L CB 1.095 43.105 42.059 -0.081 0.000 1.179 107 L HN 0.498 nan 8.230 nan 0.000 0.429 108 L N 6.293 127.563 121.223 0.077 0.000 2.257 108 L HA 0.441 4.779 4.340 -0.003 0.000 0.290 108 L C -1.899 175.035 176.870 0.107 0.000 1.044 108 L CA -1.756 53.129 54.840 0.076 0.000 0.810 108 L CB 1.059 43.145 42.059 0.045 0.000 1.193 108 L HN 0.400 nan 8.230 nan 0.000 0.425 109 P HA 0.204 nan 4.420 nan 0.000 0.279 109 P C -0.967 176.472 177.300 0.231 0.000 1.252 109 P CA -0.617 62.662 63.100 0.298 0.000 0.811 109 P CB 1.243 33.162 31.700 0.364 0.000 1.035 110 D N 0.725 121.244 120.400 0.199 0.000 2.361 110 D HA 0.093 4.731 4.640 -0.003 0.000 0.239 110 D C 0.313 176.653 176.300 0.067 0.000 1.200 110 D CA 0.266 54.273 54.000 0.013 0.000 0.915 110 D CB -0.005 40.699 40.800 -0.160 0.000 1.170 110 D HN 0.245 nan 8.370 nan 0.000 0.444 111 N N 1.661 120.397 118.700 0.061 0.000 2.412 111 N HA 0.074 4.812 4.740 -0.003 0.000 0.258 111 N C 0.135 175.729 175.510 0.141 0.000 1.236 111 N CA 0.457 53.561 53.050 0.089 0.000 0.882 111 N CB 0.218 38.747 38.487 0.070 0.000 1.066 111 N HN 0.467 nan 8.380 nan 0.000 0.465 112 H N -0.808 118.289 119.070 0.045 0.000 2.950 112 H HA 0.412 4.966 4.556 -0.004 0.000 0.272 112 H C -1.299 174.097 175.328 0.114 0.000 1.495 112 H CA -0.821 55.222 56.048 -0.010 0.000 1.183 112 H CB 0.679 30.358 29.762 -0.138 0.000 1.867 112 H HN 0.499 nan 8.280 nan 0.000 0.597 113 Y N -0.396 119.906 120.300 0.004 0.000 2.609 113 Y HA 0.710 5.258 4.550 -0.004 0.000 0.342 113 Y C -1.635 174.185 175.900 -0.133 0.000 1.058 113 Y CA -1.498 56.499 58.100 -0.171 0.000 1.055 113 Y CB 1.297 39.610 38.460 -0.244 0.000 1.292 113 Y HN 0.536 nan 8.280 nan 0.000 0.476 114 L N 2.159 123.392 121.223 0.018 0.000 2.334 114 L HA 0.688 5.025 4.340 -0.003 0.000 0.273 114 L C -0.193 176.681 176.870 0.007 0.000 1.013 114 L CA -1.018 53.796 54.840 -0.045 0.000 0.816 114 L CB 2.020 43.996 42.059 -0.138 0.000 1.278 114 L HN 0.786 nan 8.230 nan 0.000 0.431 115 S N 1.733 117.441 115.700 0.013 0.000 2.519 115 S HA 0.709 5.177 4.470 -0.003 0.000 0.309 115 S C -0.847 173.718 174.600 -0.058 0.000 1.100 115 S CA -0.508 57.684 58.200 -0.012 0.000 1.059 115 S CB 1.306 64.547 63.200 0.068 0.000 1.008 115 S HN 0.302 nan 8.310 nan 0.000 0.478 116 V N 5.602 125.464 119.914 -0.086 0.000 2.495 116 V HA 0.511 4.629 4.120 -0.003 0.000 0.298 116 V C -0.473 175.600 176.094 -0.036 0.000 1.031 116 V CA -0.718 61.544 62.300 -0.063 0.000 0.871 116 V CB 1.784 33.543 31.823 -0.106 0.000 0.988 116 V HN 0.863 nan 8.190 nan 0.000 0.432 117 Q N 2.435 122.246 119.800 0.018 0.000 2.368 117 Q HA 0.551 4.889 4.340 -0.003 0.000 0.263 117 Q C -0.825 175.213 176.000 0.064 0.000 1.009 117 Q CA -0.258 55.567 55.803 0.036 0.000 0.818 117 Q CB 2.057 30.837 28.738 0.070 0.000 1.239 117 Q HN 0.726 nan 8.270 nan 0.000 0.464 118 S N 2.304 118.020 115.700 0.027 0.000 2.472 118 S HA 0.457 4.925 4.470 -0.003 0.000 0.303 118 S C -0.763 173.847 174.600 0.018 0.000 1.099 118 S CA -0.697 57.514 58.200 0.019 0.000 1.077 118 S CB 1.253 64.455 63.200 0.003 0.000 1.031 118 S HN 0.312 nan 8.310 nan 0.000 0.487 119 K N 3.196 123.606 120.400 0.017 0.000 2.463 119 K HA 0.444 4.762 4.320 -0.003 0.000 0.255 119 K C -1.856 174.732 176.600 -0.019 0.000 0.942 119 K CA -0.623 55.668 56.287 0.006 0.000 0.814 119 K CB 0.984 33.506 32.500 0.037 0.000 1.122 119 K HN 0.422 nan 8.250 nan 0.000 0.425 120 L N 2.548 123.726 121.223 -0.075 0.000 2.309 120 L HA 0.462 4.800 4.340 -0.003 0.000 0.282 120 L C 0.189 177.061 176.870 0.003 0.000 1.036 120 L CA 0.110 54.870 54.840 -0.133 0.000 0.806 120 L CB 1.632 43.392 42.059 -0.498 0.000 1.220 120 L HN 0.817 nan 8.230 nan 0.000 0.429 121 S N 1.485 117.270 115.700 0.141 0.000 2.705 121 S HA 0.779 5.247 4.470 -0.003 0.000 0.280 121 S C -1.235 173.474 174.600 0.182 0.000 1.174 121 S CA -1.125 57.201 58.200 0.210 0.000 0.823 121 S CB 2.049 65.309 63.200 0.100 0.000 1.162 121 S HN 0.276 nan 8.310 nan 0.000 0.487 122 K N 1.222 121.678 120.400 0.094 0.000 2.259 122 K HA 0.458 4.776 4.320 -0.003 0.000 0.252 122 K C -1.494 175.222 176.600 0.194 0.000 0.936 122 K CA -0.529 55.802 56.287 0.072 0.000 0.810 122 K CB 1.700 34.159 32.500 -0.068 0.000 1.143 122 K HN 0.797 nan 8.250 nan 0.000 0.427 123 D N 3.973 124.587 120.400 0.357 0.000 2.339 123 D HA 0.089 4.727 4.640 -0.003 0.000 0.256 123 D C -1.365 174.940 176.300 0.009 0.000 1.214 123 D CA -1.918 52.116 54.000 0.055 0.000 0.877 123 D CB 1.143 41.860 40.800 -0.138 0.000 1.111 123 D HN 0.118 nan 8.370 nan 0.000 0.478 124 P HA -0.084 nan 4.420 nan 0.000 0.222 124 P C 0.295 177.576 177.300 -0.032 0.000 1.147 124 P CA 0.636 63.735 63.100 -0.003 0.000 0.790 124 P CB 0.425 32.124 31.700 -0.003 0.000 0.780 125 N N -0.056 118.608 118.700 -0.061 0.000 2.268 125 N HA 0.028 4.766 4.740 -0.003 0.000 0.204 125 N C 0.153 175.593 175.510 -0.117 0.000 1.124 125 N CA 0.247 53.253 53.050 -0.072 0.000 0.838 125 N CB 0.203 38.652 38.487 -0.062 0.000 0.994 125 N HN 0.234 nan 8.380 nan 0.000 0.489 126 E N 0.988 121.071 120.200 -0.194 0.000 2.133 126 E HA 0.222 4.570 4.350 -0.003 0.000 0.274 126 E C 0.447 176.940 176.600 -0.179 0.000 0.930 126 E CA -0.271 55.944 56.400 -0.308 0.000 0.770 126 E CB 0.952 30.192 29.700 -0.767 0.000 1.104 126 E HN -0.119 nan 8.360 nan 0.000 0.403 127 K N 3.113 123.458 120.400 -0.091 0.000 2.323 127 K HA 0.173 4.491 4.320 -0.003 0.000 0.197 127 K C 0.304 176.922 176.600 0.031 0.000 1.043 127 K CA 0.153 56.429 56.287 -0.017 0.000 0.997 127 K CB 0.321 32.811 32.500 -0.015 0.000 0.807 127 K HN 0.366 nan 8.250 nan 0.000 0.497 128 R N 1.627 122.143 120.500 0.027 0.000 2.707 128 R HA 0.024 4.362 4.340 -0.003 0.000 0.270 128 R C -0.042 176.394 176.300 0.227 0.000 1.083 128 R CA -0.407 55.751 56.100 0.097 0.000 1.182 128 R CB 0.251 30.599 30.300 0.080 0.000 1.084 128 R HN -0.051 nan 8.270 nan 0.000 0.528 129 D N 1.936 122.480 120.400 0.240 0.000 2.401 129 D HA 0.008 4.646 4.640 -0.003 0.000 0.254 129 D C -0.505 176.091 176.300 0.494 0.000 1.192 129 D CA 0.602 54.802 54.000 0.334 0.000 0.885 129 D CB 0.293 41.260 40.800 0.278 0.000 1.147 129 D HN 0.529 nan 8.370 nan 0.000 0.478 130 H N 1.544 120.694 119.070 0.134 0.000 2.990 130 H HA 0.519 5.073 4.556 -0.004 0.000 0.336 130 H C -1.636 173.146 175.328 -0.911 0.000 1.306 130 H CA -1.136 54.754 56.048 -0.264 0.000 1.118 130 H CB 1.009 30.691 29.762 -0.135 0.000 1.856 130 H HN 0.402 nan 8.280 nan 0.000 0.538 131 M N 2.353 121.353 119.600 -1.000 0.000 2.324 131 M HA 0.459 4.937 4.480 -0.003 0.000 0.288 131 M C -2.048 174.184 176.300 -0.113 0.000 1.097 131 M CA -0.767 54.128 55.300 -0.674 0.000 0.928 131 M CB 2.049 34.144 32.600 -0.843 0.000 1.648 131 M HN 0.378 nan 8.290 nan 0.000 0.460 132 V N 5.104 125.023 119.914 0.007 0.000 2.427 132 V HA 0.613 4.730 4.120 -0.003 0.000 0.286 132 V C -0.933 175.195 176.094 0.058 0.000 1.034 132 V CA -0.710 61.616 62.300 0.044 0.000 0.893 132 V CB 1.526 33.379 31.823 0.050 0.000 0.982 132 V HN 0.768 nan 8.190 nan 0.000 0.452 133 L N 5.806 127.063 121.223 0.056 0.000 2.410 133 L HA 0.742 5.080 4.340 -0.003 0.000 0.270 133 L C -1.180 175.687 176.870 -0.006 0.000 0.983 133 L CA -0.470 54.409 54.840 0.065 0.000 0.822 133 L CB 1.742 43.921 42.059 0.200 0.000 1.285 133 L HN 0.624 nan 8.230 nan 0.000 0.409 134 L N 4.319 125.527 121.223 -0.025 0.000 2.376 134 L HA 0.648 4.986 4.340 -0.003 0.000 0.275 134 L C -1.065 175.745 176.870 -0.099 0.000 0.987 134 L CA 0.146 54.932 54.840 -0.090 0.000 0.828 134 L CB 1.669 43.706 42.059 -0.037 0.000 1.249 134 L HN 0.709 nan 8.230 nan 0.000 0.409 135 E N 4.361 124.425 120.200 -0.227 0.000 2.293 135 E HA 0.481 4.828 4.350 -0.003 0.000 0.270 135 E C -1.734 174.630 176.600 -0.393 0.000 0.879 135 E CA -0.527 55.772 56.400 -0.168 0.000 0.756 135 E CB 2.401 32.049 29.700 -0.088 0.000 1.208 135 E HN 0.422 nan 8.360 nan 0.000 0.428 136 F N 1.106 121.048 119.950 -0.013 0.000 2.507 136 F HA 0.383 4.908 4.527 -0.004 0.000 0.328 136 F C -0.485 175.303 175.800 -0.020 0.000 1.136 136 F CA -0.814 57.184 58.000 -0.003 0.000 0.930 136 F CB 1.726 40.721 39.000 -0.008 0.000 1.166 136 F HN 0.085 nan 8.300 nan 0.000 0.436 137 V N 2.436 122.426 119.914 0.127 0.000 2.531 137 V HA 0.657 4.775 4.120 -0.003 0.000 0.301 137 V C -0.553 175.556 176.094 0.024 0.000 1.034 137 V CA -0.583 61.738 62.300 0.034 0.000 0.865 137 V CB 2.096 33.909 31.823 -0.016 0.000 0.995 137 V HN 0.793 nan 8.190 nan 0.000 0.424 138 T N 3.206 117.743 114.554 -0.028 0.000 2.886 138 T HA 0.730 5.078 4.350 -0.003 0.000 0.292 138 T C -0.041 174.544 174.700 -0.192 0.000 1.012 138 T CA -0.373 61.679 62.100 -0.079 0.000 0.982 138 T CB 1.899 70.747 68.868 -0.033 0.000 1.018 138 T HN 0.950 nan 8.240 nan 0.000 0.451 139 A N 1.877 124.464 122.820 -0.389 0.000 2.340 139 A HA 0.908 5.225 4.320 -0.003 0.000 0.268 139 A C 0.303 177.630 177.584 -0.428 0.000 1.100 139 A CA -0.170 51.535 52.037 -0.553 0.000 0.803 139 A CB 0.154 18.389 19.000 -1.276 0.000 1.043 139 A HN 1.271 nan 8.150 nan 0.000 0.488 140 A N -0.046 122.429 122.820 -0.575 0.000 2.594 140 A HA 0.823 5.141 4.320 -0.003 0.000 0.307 140 A C 0.670 177.747 177.584 -0.846 0.000 1.203 140 A CA -0.029 51.653 52.037 -0.591 0.000 0.644 140 A CB -0.082 18.667 19.000 -0.418 0.000 1.349 140 A HN 2.601 nan 8.150 nan 0.000 0.510 141 G N -1.488 106.997 108.800 -0.524 0.000 2.179 141 G HA2 -0.098 3.860 3.960 -0.003 0.000 0.220 141 G HA3 -0.098 3.860 3.960 -0.003 0.000 0.220 141 G C -0.077 174.819 174.900 -0.007 0.000 0.990 141 G CA 0.210 45.179 45.100 -0.217 0.000 0.646 141 G HN 1.006 nan 8.290 nan 0.000 0.517 142 I N 2.966 123.528 120.570 -0.013 0.000 2.355 142 I HA 0.340 4.508 4.170 -0.003 0.000 0.288 142 I C 1.087 177.312 176.117 0.181 0.000 0.999 142 I CA -0.403 60.932 61.300 0.058 0.000 1.163 142 I CB 1.580 39.567 38.000 -0.022 0.000 1.316 142 I HN 0.253 nan 8.210 nan 0.000 0.454 143 T N 4.310 118.934 114.554 0.117 0.000 2.813 143 T HA 0.429 4.777 4.350 -0.003 0.000 0.297 143 T C 0.433 175.144 174.700 0.018 0.000 1.036 143 T CA -0.633 61.508 62.100 0.068 0.000 1.044 143 T CB 0.964 69.859 68.868 0.045 0.000 0.993 143 T HN 0.282 nan 8.240 nan 0.000 0.535 160 S N 2.740 118.395 115.700 -0.075 0.000 2.600 160 S HA 0.321 4.789 4.470 -0.003 0.000 0.265 160 S C 1.040 175.617 174.600 -0.037 0.000 1.325 160 S CA 0.414 58.576 58.200 -0.063 0.000 1.002 160 S CB 1.372 64.521 63.200 -0.084 0.000 0.921 160 S HN 0.972 nan 8.310 nan 0.000 0.554 161 K N 1.100 121.480 120.400 -0.032 0.000 2.148 161 K HA -0.006 4.312 4.320 -0.003 0.000 0.204 161 K C 2.063 178.657 176.600 -0.010 0.000 1.050 161 K CA 1.313 57.585 56.287 -0.025 0.000 0.942 161 K CB -1.156 31.326 32.500 -0.030 0.000 0.724 161 K HN 0.820 nan 8.250 nan 0.000 0.446 162 G N 0.875 109.678 108.800 0.005 0.000 2.432 162 G HA2 -0.305 3.653 3.960 -0.003 0.000 0.219 162 G HA3 -0.305 3.653 3.960 -0.003 0.000 0.219 162 G C 1.293 176.302 174.900 0.182 0.000 1.135 162 G CA 0.942 46.086 45.100 0.072 0.000 0.767 162 G HN 0.552 nan 8.290 nan 0.000 0.550 163 E N 0.573 120.837 120.200 0.106 0.000 2.204 163 E HA -0.134 4.214 4.350 -0.003 0.000 0.195 163 E C 2.191 178.896 176.600 0.175 0.000 0.990 163 E CA 1.101 57.589 56.400 0.148 0.000 0.821 163 E CB -0.141 29.572 29.700 0.021 0.000 0.750 163 E HN 0.620 nan 8.360 nan 0.000 0.477 164 E N 0.188 120.432 120.200 0.073 0.000 2.209 164 E HA -0.182 4.166 4.350 -0.003 0.000 0.196 164 E C 1.913 178.501 176.600 -0.019 0.000 0.993 164 E CA 0.890 57.301 56.400 0.020 0.000 0.819 164 E CB -0.092 29.596 29.700 -0.021 0.000 0.745 164 E HN 0.404 nan 8.360 nan 0.000 0.477 165 L N -0.364 120.819 121.223 -0.066 0.000 2.551 165 L HA -0.058 4.280 4.340 -0.003 0.000 0.228 165 L C 1.022 177.657 176.870 -0.392 0.000 1.153 165 L CA 0.549 55.193 54.840 -0.326 0.000 0.851 165 L CB 0.001 41.691 42.059 -0.616 0.000 0.959 165 L HN 0.094 nan 8.230 nan 0.000 0.451 166 F N -1.676 118.298 119.950 0.040 0.000 2.683 166 F HA 0.054 4.579 4.527 -0.004 0.000 0.306 166 F C 2.196 178.041 175.800 0.075 0.000 1.102 166 F CA 0.110 58.166 58.000 0.092 0.000 1.244 166 F CB -0.086 38.937 39.000 0.039 0.000 1.029 166 F HN -0.013 nan 8.300 nan 0.000 0.545 167 T N -2.599 112.042 114.554 0.144 0.000 2.962 167 T HA 0.178 4.525 4.350 -0.003 0.000 0.270 167 T C 1.299 176.042 174.700 0.072 0.000 1.088 167 T CA 0.922 63.073 62.100 0.086 0.000 1.127 167 T CB -0.245 68.647 68.868 0.040 0.000 0.883 167 T HN 0.210 nan 8.240 nan 0.000 0.493 168 G N 0.485 109.336 108.800 0.086 0.000 3.122 168 G HA2 0.566 4.524 3.960 -0.003 0.000 0.180 168 G HA3 0.566 4.524 3.960 -0.003 0.000 0.180 168 G C -1.088 173.890 174.900 0.129 0.000 1.279 168 G CA -0.707 44.444 45.100 0.085 0.000 0.987 168 G HN 0.226 nan 8.290 nan 0.000 0.589 169 V N 0.370 120.347 119.914 0.105 0.000 2.461 169 V HA 0.417 4.535 4.120 -0.003 0.000 0.275 169 V C -0.176 175.981 176.094 0.105 0.000 1.047 169 V CA -0.349 62.013 62.300 0.103 0.000 0.955 169 V CB 1.074 32.934 31.823 0.062 0.000 0.988 169 V HN 0.355 nan 8.190 nan 0.000 0.471 170 V N 7.713 127.716 119.914 0.147 0.000 2.448 170 V HA 0.400 4.518 4.120 -0.003 0.000 0.295 170 V C -2.240 173.904 176.094 0.084 0.000 1.025 170 V CA -1.999 60.410 62.300 0.182 0.000 0.859 170 V CB 2.006 34.061 31.823 0.385 0.000 0.988 170 V HN 0.734 nan 8.190 nan 0.000 0.431 171 P HA 0.328 nan 4.420 nan 0.000 0.268 171 P C -0.763 176.539 177.300 0.003 0.000 1.205 171 P CA 0.163 63.265 63.100 0.004 0.000 0.771 171 P CB 0.846 32.555 31.700 0.014 0.000 0.858 172 I N 2.345 122.885 120.570 -0.051 0.000 2.569 172 I HA 0.434 4.601 4.170 -0.003 0.000 0.296 172 I C -0.311 175.781 176.117 -0.041 0.000 1.028 172 I CA -1.032 60.244 61.300 -0.039 0.000 1.082 172 I CB 2.029 39.971 38.000 -0.097 0.000 1.264 172 I HN 0.143 nan 8.210 nan 0.000 0.429 173 L N 6.482 127.699 121.223 -0.010 0.000 2.385 173 L HA 0.666 5.004 4.340 -0.003 0.000 0.273 173 L C -1.108 175.790 176.870 0.046 0.000 0.990 173 L CA -0.454 54.387 54.840 0.002 0.000 0.821 173 L CB 2.003 44.066 42.059 0.006 0.000 1.279 173 L HN 0.288 nan 8.230 nan 0.000 0.412 174 V N 3.710 123.676 119.914 0.086 0.000 2.588 174 V HA 0.663 4.781 4.120 -0.003 0.000 0.304 174 V C -0.888 175.306 176.094 0.167 0.000 1.042 174 V CA -0.676 61.725 62.300 0.168 0.000 0.877 174 V CB 1.864 33.896 31.823 0.348 0.000 0.996 174 V HN 0.647 nan 8.190 nan 0.000 0.425 175 E N 3.948 124.227 120.200 0.131 0.000 2.246 175 E HA 0.574 4.922 4.350 -0.003 0.000 0.266 175 E C -1.514 175.138 176.600 0.086 0.000 0.880 175 E CA -0.677 55.788 56.400 0.108 0.000 0.762 175 E CB 2.966 32.705 29.700 0.066 0.000 1.180 175 E HN 0.506 nan 8.360 nan 0.000 0.416 176 L N 2.646 123.918 121.223 0.082 0.000 2.381 176 L HA 0.514 4.852 4.340 -0.003 0.000 0.274 176 L C -1.292 175.536 176.870 -0.070 0.000 0.988 176 L CA -0.345 54.507 54.840 0.020 0.000 0.824 176 L CB 1.603 43.696 42.059 0.057 0.000 1.263 176 L HN 0.203 nan 8.230 nan 0.000 0.410 177 D N 4.070 124.382 120.400 -0.147 0.000 2.308 177 D HA 0.673 5.311 4.640 -0.003 0.000 0.242 177 D C -0.271 175.754 176.300 -0.458 0.000 1.059 177 D CA -0.046 53.791 54.000 -0.272 0.000 0.830 177 D CB 2.153 42.851 40.800 -0.171 0.000 1.161 177 D HN 0.808 nan 8.370 nan 0.000 0.494 178 G N 0.547 108.795 108.800 -0.920 0.000 2.498 178 G HA2 0.487 4.445 3.960 -0.003 0.000 0.312 178 G HA3 0.487 4.445 3.960 -0.003 0.000 0.312 178 G C -1.314 173.088 174.900 -0.829 0.000 1.230 178 G CA -0.457 43.918 45.100 -1.209 0.000 0.968 178 G HN 0.291 nan 8.290 nan 0.000 0.481 179 D N 0.407 120.580 120.400 -0.379 0.000 2.478 179 D HA 0.347 4.984 4.640 -0.003 0.000 0.240 179 D C -1.259 175.058 176.300 0.028 0.000 1.364 179 D CA -0.246 53.689 54.000 -0.109 0.000 0.987 179 D CB 1.795 42.537 40.800 -0.096 0.000 1.328 179 D HN 0.175 nan 8.370 nan 0.000 0.584 180 V N 4.594 124.593 119.914 0.141 0.000 2.350 180 V HA 0.318 4.436 4.120 -0.003 0.000 0.285 180 V C 0.306 176.501 176.094 0.169 0.000 1.014 180 V CA -0.785 61.593 62.300 0.130 0.000 0.831 180 V CB 1.121 32.943 31.823 -0.001 0.000 1.000 180 V HN 0.649 nan 8.190 nan 0.000 0.433 181 N N 4.140 122.945 118.700 0.176 0.000 2.708 181 N HA -0.223 4.515 4.740 -0.003 0.000 0.249 181 N C 1.210 176.677 175.510 -0.071 0.000 1.097 181 N CA 1.865 54.988 53.050 0.121 0.000 0.710 181 N CB -1.081 37.535 38.487 0.213 0.000 1.032 181 N HN 1.431 nan 8.380 nan 0.000 0.551 182 G N -1.894 106.868 108.800 -0.064 0.000 2.225 182 G HA2 -0.334 3.624 3.960 -0.003 0.000 0.254 182 G HA3 -0.334 3.624 3.960 -0.003 0.000 0.254 182 G C -0.248 174.543 174.900 -0.182 0.000 0.988 182 G CA 0.368 45.380 45.100 -0.146 0.000 0.625 182 G HN 0.665 nan 8.290 nan 0.000 0.527 183 H N 1.762 120.851 119.070 0.032 0.000 2.934 183 H HA 0.370 4.925 4.556 -0.003 0.000 0.273 183 H C 0.629 176.026 175.328 0.115 0.000 1.121 183 H CA 0.298 56.374 56.048 0.048 0.000 1.451 183 H CB 0.497 30.268 29.762 0.015 0.000 1.469 183 H HN 0.380 nan 8.280 nan 0.000 0.476 184 K N 3.114 123.613 120.400 0.165 0.000 2.098 184 K HA 0.461 4.779 4.320 -0.003 0.000 0.261 184 K C -0.372 176.351 176.600 0.205 0.000 0.987 184 K CA -0.475 55.861 56.287 0.082 0.000 0.916 184 K CB 1.193 33.683 32.500 -0.017 0.000 1.039 184 K HN 0.427 nan 8.250 nan 0.000 0.455 185 F N -2.821 117.098 119.950 -0.053 0.000 2.741 185 F HA 0.546 5.071 4.527 -0.003 0.000 0.311 185 F C -1.215 174.554 175.800 -0.052 0.000 1.149 185 F CA -0.960 57.002 58.000 -0.062 0.000 0.930 185 F CB 1.323 40.255 39.000 -0.113 0.000 1.312 185 F HN 0.271 nan 8.300 nan 0.000 0.450 186 S N 0.826 116.588 115.700 0.105 0.000 2.548 186 S HA 0.865 5.333 4.470 -0.003 0.000 0.286 186 S C -1.539 173.176 174.600 0.191 0.000 1.098 186 S CA -0.724 57.503 58.200 0.046 0.000 0.930 186 S CB 2.234 65.449 63.200 0.026 0.000 1.070 186 S HN 0.653 nan 8.310 nan 0.000 0.480 187 V N 2.592 122.621 119.914 0.191 0.000 2.709 187 V HA 0.728 4.846 4.120 -0.003 0.000 0.308 187 V C -0.516 175.738 176.094 0.267 0.000 1.062 187 V CA -0.743 61.733 62.300 0.293 0.000 0.901 187 V CB 2.088 34.128 31.823 0.361 0.000 1.003 187 V HN 0.954 nan 8.190 nan 0.000 0.425 188 S N 2.579 118.451 115.700 0.287 0.000 2.500 188 S HA 0.940 5.408 4.470 -0.003 0.000 0.301 188 S C -0.261 174.491 174.600 0.254 0.000 1.092 188 S CA -0.315 58.020 58.200 0.226 0.000 1.030 188 S CB 1.991 65.271 63.200 0.133 0.000 1.031 188 S HN 1.254 nan 8.310 nan 0.000 0.483 189 G N 1.132 110.043 108.800 0.184 0.000 2.563 189 G HA2 0.718 4.676 3.960 -0.003 0.000 0.302 189 G HA3 0.718 4.676 3.960 -0.003 0.000 0.302 189 G C -1.393 173.397 174.900 -0.184 0.000 1.301 189 G CA -0.970 44.053 45.100 -0.127 0.000 0.965 189 G HN 0.969 nan 8.290 nan 0.000 0.480 190 E N -0.235 119.781 120.200 -0.307 0.000 2.390 190 E HA 0.792 5.140 4.350 -0.003 0.000 0.277 190 E C -0.166 176.280 176.600 -0.257 0.000 0.939 190 E CA -0.831 55.444 56.400 -0.208 0.000 0.769 190 E CB 2.187 31.814 29.700 -0.122 0.000 1.251 190 E HN 1.240 nan 8.360 nan 0.000 0.450 191 G N 1.263 109.946 108.800 -0.195 0.000 2.441 191 G HA2 0.332 4.290 3.960 -0.003 0.000 0.225 191 G HA3 0.332 4.290 3.960 -0.003 0.000 0.225 191 G C -1.552 173.247 174.900 -0.169 0.000 1.200 191 G CA -0.662 44.323 45.100 -0.192 0.000 0.947 191 G HN 0.551 nan 8.290 nan 0.000 0.484 192 E N -1.214 118.864 120.200 -0.203 0.000 2.383 192 E HA 0.564 4.912 4.350 -0.003 0.000 0.275 192 E C -0.771 175.610 176.600 -0.364 0.000 0.918 192 E CA -0.901 55.371 56.400 -0.212 0.000 0.764 192 E CB 2.627 32.250 29.700 -0.129 0.000 1.252 192 E HN 0.818 nan 8.360 nan 0.000 0.449 193 G N 0.632 109.123 108.800 -0.514 0.000 2.495 193 G HA2 0.453 4.411 3.960 -0.003 0.000 0.318 193 G HA3 0.453 4.411 3.960 -0.003 0.000 0.318 193 G C -1.309 173.503 174.900 -0.146 0.000 1.257 193 G CA -0.305 44.335 45.100 -0.768 0.000 0.962 193 G HN 0.367 nan 8.290 nan 0.000 0.483 194 D N 1.374 121.791 120.400 0.029 0.000 2.378 194 D HA 0.436 5.074 4.640 -0.003 0.000 0.265 194 D C 1.169 177.618 176.300 0.249 0.000 1.229 194 D CA -0.159 53.956 54.000 0.193 0.000 0.914 194 D CB 1.216 42.137 40.800 0.202 0.000 1.140 194 D HN 0.360 nan 8.370 nan 0.000 0.516 195 A N 1.835 124.874 122.820 0.365 0.000 2.070 195 A HA -0.113 4.205 4.320 -0.003 0.000 0.220 195 A C 2.008 179.657 177.584 0.109 0.000 1.159 195 A CA 1.436 53.644 52.037 0.286 0.000 0.656 195 A CB -0.320 18.853 19.000 0.289 0.000 0.800 195 A HN 0.501 nan 8.150 nan 0.000 0.453 196 T N -1.124 113.420 114.554 -0.017 0.000 2.737 196 T HA -0.203 4.145 4.350 -0.003 0.000 0.269 196 T C 1.121 175.584 174.700 -0.395 0.000 1.040 196 T CA 1.992 63.918 62.100 -0.291 0.000 1.142 196 T CB -0.432 68.105 68.868 -0.552 0.000 0.861 196 T HN 0.739 nan 8.240 nan 0.000 0.456 197 Y N -0.472 119.920 120.300 0.152 0.000 2.481 197 Y HA 0.434 4.983 4.550 -0.003 0.000 0.247 197 Y C 1.735 177.770 175.900 0.224 0.000 1.151 197 Y CA -0.386 57.822 58.100 0.180 0.000 1.238 197 Y CB 0.463 39.054 38.460 0.219 0.000 1.179 197 Y HN 0.237 nan 8.280 nan 0.000 0.524 198 G N 1.720 110.676 108.800 0.260 0.000 2.198 198 G HA2 -0.348 3.610 3.960 -0.003 0.000 0.260 198 G HA3 -0.348 3.610 3.960 -0.003 0.000 0.260 198 G C 0.061 175.028 174.900 0.111 0.000 1.025 198 G CA 0.309 45.530 45.100 0.202 0.000 0.769 198 G HN 0.361 nan 8.290 nan 0.000 0.507 199 K N -0.018 120.410 120.400 0.048 0.000 2.213 199 K HA 0.710 5.028 4.320 -0.003 0.000 0.270 199 K C -0.028 176.397 176.600 -0.292 0.000 1.002 199 K CA -0.823 55.274 56.287 -0.316 0.000 0.868 199 K CB 0.490 32.866 32.500 -0.206 0.000 1.093 199 K HN 0.187 nan 8.250 nan 0.000 0.454 200 L N 3.318 124.309 121.223 -0.386 0.000 2.365 200 L HA 0.466 4.804 4.340 -0.003 0.000 0.273 200 L C -0.537 176.161 176.870 -0.286 0.000 1.000 200 L CA -0.843 53.806 54.840 -0.319 0.000 0.819 200 L CB 2.278 44.203 42.059 -0.224 0.000 1.284 200 L HN 0.759 nan 8.230 nan 0.000 0.418 201 T N 1.246 115.654 114.554 -0.242 0.000 2.890 201 T HA 0.794 5.142 4.350 -0.003 0.000 0.295 201 T C -0.777 173.805 174.700 -0.197 0.000 0.993 201 T CA -0.611 61.377 62.100 -0.187 0.000 0.979 201 T CB 1.138 69.912 68.868 -0.157 0.000 0.967 201 T HN 0.301 nan 8.240 nan 0.000 0.441 202 L N 1.800 122.905 121.223 -0.197 0.000 2.393 202 L HA 0.711 5.049 4.340 -0.003 0.000 0.260 202 L C -0.483 176.151 176.870 -0.393 0.000 1.002 202 L CA -0.979 53.644 54.840 -0.361 0.000 0.818 202 L CB 2.762 44.512 42.059 -0.514 0.000 1.369 202 L HN 0.640 nan 8.230 nan 0.000 0.412 203 K N 1.339 121.433 120.400 -0.510 0.000 2.324 203 K HA 0.692 5.009 4.320 -0.003 0.000 0.253 203 K C -1.822 174.450 176.600 -0.548 0.000 0.932 203 K CA -0.412 55.655 56.287 -0.366 0.000 0.799 203 K CB 1.294 33.682 32.500 -0.187 0.000 1.154 203 K HN 0.343 nan 8.250 nan 0.000 0.425 204 F N 4.059 123.963 119.950 -0.077 0.000 2.532 204 F HA 0.514 5.039 4.527 -0.004 0.000 0.321 204 F C -0.059 175.739 175.800 -0.004 0.000 1.089 204 F CA -1.048 56.938 58.000 -0.023 0.000 0.926 204 F CB 1.464 40.453 39.000 -0.019 0.000 1.168 204 F HN 0.156 nan 8.300 nan 0.000 0.459 205 I N 1.994 122.775 120.570 0.352 0.000 2.465 205 I HA 0.156 4.324 4.170 -0.003 0.000 0.291 205 I C -0.588 175.823 176.117 0.490 0.000 1.014 205 I CA -0.792 60.722 61.300 0.356 0.000 1.093 205 I CB 1.671 39.787 38.000 0.193 0.000 1.267 205 I HN 0.614 nan 8.210 nan 0.000 0.431 206 C N 6.282 125.908 119.300 0.544 0.000 2.520 206 C HA 0.200 4.658 4.460 -0.003 0.000 0.369 206 C C 1.844 176.967 174.990 0.221 0.000 1.244 206 C CA -0.102 59.122 59.018 0.343 0.000 1.677 206 C CB -1.147 26.726 27.740 0.222 0.000 2.324 206 C HN 0.954 nan 8.230 nan 0.000 0.557 207 T N 0.768 115.434 114.554 0.186 0.000 3.148 207 T HA -0.061 4.287 4.350 -0.003 0.000 0.253 207 T C 1.178 175.936 174.700 0.097 0.000 1.134 207 T CA 1.234 63.410 62.100 0.128 0.000 1.051 207 T CB -0.396 68.538 68.868 0.109 0.000 0.959 207 T HN 0.835 nan 8.240 nan 0.000 0.525 208 T N -2.443 112.173 114.554 0.104 0.000 3.054 208 T HA 0.629 4.976 4.350 -0.003 0.000 0.255 208 T C 1.381 176.123 174.700 0.070 0.000 1.035 208 T CA 0.141 62.290 62.100 0.082 0.000 0.941 208 T CB 0.232 69.157 68.868 0.095 0.000 1.026 208 T HN 0.755 nan 8.240 nan 0.000 0.533 209 G N 1.954 110.799 108.800 0.075 0.000 2.952 209 G HA2 -0.114 3.843 3.960 -0.003 0.000 0.226 209 G HA3 -0.114 3.843 3.960 -0.003 0.000 0.226 209 G C -0.702 174.225 174.900 0.045 0.000 1.462 209 G CA -0.350 44.783 45.100 0.056 0.000 1.157 209 G HN 0.674 nan 8.290 nan 0.000 0.544 210 K N 0.976 121.380 120.400 0.007 0.000 2.258 210 K HA 0.686 5.004 4.320 -0.003 0.000 0.284 210 K C -0.133 176.405 176.600 -0.103 0.000 1.051 210 K CA -0.577 55.685 56.287 -0.041 0.000 0.923 210 K CB 1.114 33.579 32.500 -0.059 0.000 1.046 210 K HN 0.703 nan 8.250 nan 0.000 0.474 211 L N 7.813 128.913 121.223 -0.204 0.000 2.410 211 L HA 0.317 4.655 4.340 -0.003 0.000 0.273 211 L C -1.810 174.855 176.870 -0.342 0.000 1.144 211 L CA -1.252 53.324 54.840 -0.440 0.000 0.863 211 L CB 0.841 42.404 42.059 -0.826 0.000 1.140 211 L HN 0.733 nan 8.230 nan 0.000 0.463 212 P HA 0.023 nan 4.420 nan 0.000 0.249 212 P C -0.417 176.564 177.300 -0.530 0.000 1.229 212 P CA 0.407 63.315 63.100 -0.321 0.000 0.788 212 P CB 0.099 31.613 31.700 -0.310 0.000 1.072 213 V N -4.961 114.571 119.914 -0.636 0.000 3.102 213 V HA 0.728 4.846 4.120 -0.003 0.000 0.312 213 V C -3.184 172.626 176.094 -0.473 0.000 1.135 213 V CA -3.384 58.514 62.300 -0.669 0.000 1.022 213 V CB 1.521 32.976 31.823 -0.614 0.000 1.056 213 V HN -0.343 nan 8.190 nan 0.000 0.436 214 P HA 0.218 nan 4.420 nan 0.000 0.271 214 P C -0.091 177.139 177.300 -0.118 0.000 1.216 214 P CA 0.169 63.197 63.100 -0.121 0.000 0.771 214 P CB 0.420 32.065 31.700 -0.092 0.000 0.864 215 W N 4.125 125.437 121.300 0.020 0.000 2.321 215 W HA -0.160 4.498 4.660 -0.004 0.000 0.306 215 W C -0.622 175.895 176.519 -0.003 0.000 1.217 215 W CA 1.489 58.854 57.345 0.033 0.000 1.257 215 W CB -2.418 27.160 29.460 0.196 0.000 1.145 215 W HN 0.537 nan 8.180 nan 0.000 0.509 216 P HA -0.214 nan 4.420 nan 0.000 0.217 216 P C 1.604 178.977 177.300 0.121 0.000 1.148 216 P CA 2.879 66.046 63.100 0.112 0.000 0.828 216 P CB -0.613 31.112 31.700 0.043 0.000 0.783 217 T N -3.707 110.830 114.554 -0.028 0.000 3.051 217 T HA -0.027 4.321 4.350 -0.003 0.000 0.269 217 T C 1.474 176.405 174.700 0.385 0.000 1.127 217 T CA 0.821 63.006 62.100 0.142 0.000 1.107 217 T CB -0.969 67.895 68.868 -0.008 0.000 0.898 217 T HN 0.077 nan 8.240 nan 0.000 0.517 218 L N 0.254 121.615 121.223 0.229 0.000 2.585 218 L HA 0.251 4.589 4.340 -0.003 0.000 0.226 218 L C 2.466 179.428 176.870 0.153 0.000 1.113 218 L CA -0.134 54.818 54.840 0.187 0.000 0.876 218 L CB -0.055 42.038 42.059 0.058 0.000 1.072 218 L HN 0.116 nan 8.230 nan 0.000 0.468 219 V N 0.513 120.531 119.914 0.174 0.000 2.287 219 V HA -0.316 3.802 4.120 -0.003 0.000 0.248 219 V C 2.783 178.961 176.094 0.139 0.000 1.053 219 V CA 2.726 65.091 62.300 0.108 0.000 1.027 219 V CB -0.976 30.922 31.823 0.125 0.000 0.646 219 V HN 0.670 nan 8.190 nan 0.000 0.447 220 T N -3.169 111.528 114.554 0.238 0.000 2.867 220 T HA -0.184 4.164 4.350 -0.003 0.000 0.268 220 T C 1.734 176.588 174.700 0.257 0.000 1.057 220 T CA 1.902 64.159 62.100 0.260 0.000 1.136 220 T CB -0.582 68.524 68.868 0.398 0.000 0.874 220 T HN 0.467 nan 8.240 nan 0.000 0.466 221 T N 1.905 116.607 114.554 0.247 0.000 2.851 221 T HA 0.272 4.620 4.350 -0.003 0.000 0.262 221 T C 1.007 175.793 174.700 0.144 0.000 1.043 221 T CA 0.365 62.586 62.100 0.201 0.000 1.140 221 T CB -0.370 68.604 68.868 0.176 0.000 0.872 221 T HN 0.300 nan 8.240 nan 0.000 0.446 227 Q N 0.367 120.117 119.800 -0.083 0.000 2.488 227 Q HA -0.045 4.293 4.340 -0.003 0.000 0.211 227 Q C 2.089 177.772 176.000 -0.528 0.000 0.967 227 Q CA 1.578 57.095 55.803 -0.478 0.000 0.926 227 Q CB 0.057 28.155 28.738 -1.066 0.000 0.992 227 Q HN 1.119 nan 8.270 nan 0.000 0.506 228 C N -1.317 117.822 119.300 -0.269 0.000 2.430 228 C HA -0.023 4.435 4.460 -0.003 0.000 0.288 228 C C 1.615 176.173 174.990 -0.720 0.000 1.448 228 C CA -0.215 58.549 59.018 -0.423 0.000 1.784 228 C CB -1.385 26.103 27.740 -0.420 0.000 1.776 228 C HN 0.257 nan 8.230 nan 0.000 0.547 229 F N 1.998 121.853 119.950 -0.158 0.000 2.765 229 F HA 0.213 4.739 4.527 -0.003 0.000 0.302 229 F C 1.586 177.365 175.800 -0.036 0.000 1.111 229 F CA -0.064 57.899 58.000 -0.062 0.000 1.359 229 F CB -0.522 38.493 39.000 0.025 0.000 1.097 229 F HN 0.027 nan 8.300 nan 0.000 0.577 230 S N 0.988 116.731 115.700 0.072 0.000 2.568 230 S HA 0.047 4.515 4.470 -0.003 0.000 0.282 230 S C 0.579 175.265 174.600 0.145 0.000 1.338 230 S CA -0.489 57.763 58.200 0.086 0.000 1.045 230 S CB 0.496 63.745 63.200 0.081 0.000 0.873 230 S HN 0.242 nan 8.310 nan 0.000 0.516 231 R N 2.030 122.585 120.500 0.091 0.000 2.210 231 R HA 0.184 4.522 4.340 -0.003 0.000 0.338 231 R C -1.527 174.784 176.300 0.019 0.000 1.062 231 R CA -0.181 55.973 56.100 0.091 0.000 0.902 231 R CB 0.138 30.488 30.300 0.084 0.000 1.050 231 R HN 0.570 nan 8.270 nan 0.000 0.461 232 Y N 6.222 126.506 120.300 -0.027 0.000 2.341 232 Y HA 0.290 4.838 4.550 -0.004 0.000 0.340 232 Y C -1.702 174.153 175.900 -0.075 0.000 0.997 232 Y CA -2.320 55.741 58.100 -0.065 0.000 1.149 232 Y CB 1.252 39.666 38.460 -0.077 0.000 1.171 232 Y HN 0.581 nan 8.280 nan 0.000 0.494 233 P HA -0.029 nan 4.420 nan 0.000 0.269 233 P C 0.328 177.629 177.300 0.002 0.000 1.217 233 P CA 0.061 63.155 63.100 -0.010 0.000 0.783 233 P CB 0.947 32.630 31.700 -0.028 0.000 0.898 234 D N 0.131 120.580 120.400 0.082 0.000 2.158 234 D HA -0.193 4.445 4.640 -0.003 0.000 0.197 234 D C 1.499 177.851 176.300 0.087 0.000 0.995 234 D CA 1.498 55.545 54.000 0.078 0.000 0.846 234 D CB -0.512 40.342 40.800 0.091 0.000 0.941 234 D HN 0.623 nan 8.370 nan 0.000 0.456 235 H N -0.888 118.203 119.070 0.035 0.000 2.556 235 H HA 0.136 4.690 4.556 -0.004 0.000 0.268 235 H C 1.107 176.481 175.328 0.077 0.000 0.996 235 H CA 0.324 56.397 56.048 0.041 0.000 1.157 235 H CB -0.263 29.521 29.762 0.037 0.000 1.355 235 H HN 0.193 nan 8.280 nan 0.000 0.597 236 M N 0.162 119.642 119.600 -0.201 0.000 2.340 236 M HA 0.143 4.621 4.480 -0.003 0.000 0.345 236 M C 1.014 177.320 176.300 0.011 0.000 1.008 236 M CA -0.251 55.023 55.300 -0.043 0.000 0.987 236 M CB 0.831 33.331 32.600 -0.167 0.000 1.598 236 M HN -0.113 nan 8.290 nan 0.000 0.569 237 K N 1.333 121.697 120.400 -0.059 0.000 2.211 237 K HA -0.142 4.176 4.320 -0.003 0.000 0.204 237 K C 1.905 178.364 176.600 -0.234 0.000 1.047 237 K CA 1.159 57.374 56.287 -0.120 0.000 0.935 237 K CB -0.258 32.194 32.500 -0.079 0.000 0.728 237 K HN 0.554 nan 8.250 nan 0.000 0.452 238 Q N 0.168 119.780 119.800 -0.313 0.000 2.488 238 Q HA -0.118 4.220 4.340 -0.003 0.000 0.211 238 Q C 0.428 176.117 176.000 -0.519 0.000 0.967 238 Q CA 1.193 56.746 55.803 -0.415 0.000 0.926 238 Q CB -0.107 28.364 28.738 -0.445 0.000 0.992 238 Q HN 0.452 nan 8.270 nan 0.000 0.506 239 H N 0.253 119.208 119.070 -0.192 0.000 2.542 239 H HA 0.214 4.768 4.556 -0.004 0.000 0.283 239 H C -0.508 174.605 175.328 -0.358 0.000 1.059 239 H CA -0.228 55.694 56.048 -0.209 0.000 1.162 239 H CB 0.559 30.162 29.762 -0.265 0.000 1.539 239 H HN 0.215 nan 8.280 nan 0.000 0.543 240 D N 0.929 121.015 120.400 -0.523 0.000 2.494 240 D HA -0.042 4.596 4.640 -0.003 0.000 0.217 240 D C 1.016 177.100 176.300 -0.361 0.000 1.153 240 D CA -0.540 52.988 54.000 -0.787 0.000 0.954 240 D CB -0.328 39.855 40.800 -1.028 0.000 1.034 240 D HN 0.076 nan 8.370 nan 0.000 0.518 241 F N 3.342 123.034 119.950 -0.430 0.000 2.134 241 F HA -0.160 4.365 4.527 -0.004 0.000 0.299 241 F C 1.193 176.775 175.800 -0.363 0.000 1.097 241 F CA 1.415 59.157 58.000 -0.430 0.000 1.264 241 F CB -0.209 38.441 39.000 -0.584 0.000 1.001 241 F HN 0.210 nan 8.300 nan 0.000 0.479 242 F N 1.141 120.948 119.950 -0.238 0.000 2.095 242 F HA -0.160 4.365 4.527 -0.003 0.000 0.298 242 F C 2.398 178.056 175.800 -0.237 0.000 1.104 242 F CA 1.847 59.693 58.000 -0.258 0.000 1.232 242 F CB -1.062 37.896 39.000 -0.071 0.000 0.987 242 F HN -0.124 nan 8.300 nan 0.000 0.475 243 K N 0.166 120.484 120.400 -0.136 0.000 2.103 243 K HA -0.106 4.212 4.320 -0.003 0.000 0.204 243 K C 2.311 178.864 176.600 -0.078 0.000 1.052 243 K CA 1.402 57.587 56.287 -0.169 0.000 0.945 243 K CB -0.424 31.899 32.500 -0.294 0.000 0.722 243 K HN 0.316 nan 8.250 nan 0.000 0.443 244 S N 1.067 116.641 115.700 -0.210 0.000 2.419 244 S HA -0.120 4.348 4.470 -0.003 0.000 0.235 244 S C 2.089 176.575 174.600 -0.189 0.000 1.019 244 S CA 1.065 59.148 58.200 -0.195 0.000 0.982 244 S CB -0.181 62.881 63.200 -0.231 0.000 0.789 244 S HN 0.273 nan 8.310 nan 0.000 0.490 245 A N 0.929 123.576 122.820 -0.289 0.000 2.208 245 A HA 0.400 4.718 4.320 -0.003 0.000 0.209 245 A C 0.987 178.580 177.584 0.016 0.000 1.161 245 A CA 0.157 52.090 52.037 -0.173 0.000 0.782 245 A CB -0.331 18.506 19.000 -0.273 0.000 0.816 245 A HN 0.498 nan 8.150 nan 0.000 0.477 246 M N -0.071 119.581 119.600 0.087 0.000 2.288 246 M HA 0.245 4.723 4.480 -0.003 0.000 0.334 246 M C -1.690 174.668 176.300 0.096 0.000 1.150 246 M CA -2.432 52.986 55.300 0.196 0.000 1.118 246 M CB 0.409 33.277 32.600 0.448 0.000 1.501 246 M HN -0.047 nan 8.290 nan 0.000 0.462 247 P HA 0.015 nan 4.420 nan 0.000 0.240 247 P C 0.425 177.822 177.300 0.161 0.000 1.190 247 P CA 0.939 64.135 63.100 0.160 0.000 0.781 247 P CB 0.287 31.968 31.700 -0.031 0.000 0.931 248 E N 0.378 120.630 120.200 0.086 0.000 2.153 248 E HA 0.156 4.504 4.350 -0.003 0.000 0.194 248 E C 1.391 178.026 176.600 0.058 0.000 0.988 248 E CA 1.234 57.673 56.400 0.065 0.000 0.811 248 E CB -0.680 29.049 29.700 0.049 0.000 0.746 248 E HN 0.332 nan 8.360 nan 0.000 0.466 249 G N -0.583 108.254 108.800 0.061 0.000 2.526 249 G HA2 -0.061 3.897 3.960 -0.003 0.000 0.250 249 G HA3 -0.061 3.897 3.960 -0.003 0.000 0.250 249 G C -1.204 173.753 174.900 0.095 0.000 1.289 249 G CA -0.551 44.543 45.100 -0.009 0.000 0.947 249 G HN 0.283 nan 8.290 nan 0.000 0.517 250 Y N -2.226 118.147 120.300 0.121 0.000 2.588 250 Y HA 0.815 5.363 4.550 -0.004 0.000 0.343 250 Y C -0.319 175.682 175.900 0.169 0.000 1.065 250 Y CA -2.084 56.124 58.100 0.180 0.000 1.038 250 Y CB 1.096 39.738 38.460 0.304 0.000 1.297 250 Y HN 0.632 nan 8.280 nan 0.000 0.467 251 I N 2.729 123.537 120.570 0.396 0.000 2.331 251 I HA 0.321 4.488 4.170 -0.003 0.000 0.292 251 I C -0.408 175.941 176.117 0.388 0.000 0.998 251 I CA -0.377 61.099 61.300 0.294 0.000 1.267 251 I CB 1.250 39.364 38.000 0.191 0.000 1.386 251 I HN 0.830 nan 8.210 nan 0.000 0.476 252 Q N 5.831 125.850 119.800 0.365 0.000 2.333 252 Q HA 0.449 4.787 4.340 -0.003 0.000 0.268 252 Q C -1.213 174.921 176.000 0.224 0.000 1.007 252 Q CA -0.514 55.489 55.803 0.333 0.000 0.810 252 Q CB 1.741 30.732 28.738 0.423 0.000 1.264 252 Q HN 0.604 nan 8.270 nan 0.000 0.452 253 E N 3.236 123.546 120.200 0.184 0.000 2.238 253 E HA 0.561 4.909 4.350 -0.003 0.000 0.267 253 E C -1.041 175.649 176.600 0.151 0.000 0.887 253 E CA -0.833 55.654 56.400 0.146 0.000 0.769 253 E CB 2.133 31.901 29.700 0.113 0.000 1.187 253 E HN 0.439 nan 8.360 nan 0.000 0.416 254 R N 0.901 121.481 120.500 0.134 0.000 2.771 254 R HA 0.529 4.867 4.340 -0.003 0.000 0.274 254 R C -1.072 175.265 176.300 0.063 0.000 0.987 254 R CA -0.829 55.345 56.100 0.123 0.000 0.908 254 R CB 2.448 32.834 30.300 0.143 0.000 1.213 254 R HN 0.411 nan 8.270 nan 0.000 0.468 255 T N 2.412 116.986 114.554 0.033 0.000 2.807 255 T HA 0.543 4.891 4.350 -0.003 0.000 0.279 255 T C -0.121 174.433 174.700 -0.244 0.000 0.993 255 T CA -0.527 61.495 62.100 -0.132 0.000 0.970 255 T CB 1.109 69.865 68.868 -0.186 0.000 0.950 255 T HN 0.321 nan 8.240 nan 0.000 0.441 256 I N 3.223 123.549 120.570 -0.406 0.000 2.410 256 I HA 0.401 4.569 4.170 -0.003 0.000 0.286 256 I C -1.026 174.723 176.117 -0.613 0.000 1.009 256 I CA -0.763 60.183 61.300 -0.591 0.000 1.111 256 I CB 1.175 38.743 38.000 -0.720 0.000 1.262 256 I HN 0.542 nan 8.210 nan 0.000 0.443 257 F N 5.905 125.663 119.950 -0.320 0.000 2.371 257 F HA 0.402 4.927 4.527 -0.003 0.000 0.363 257 F C -0.087 175.556 175.800 -0.263 0.000 1.122 257 F CA -0.432 57.464 58.000 -0.174 0.000 1.129 257 F CB 0.580 39.569 39.000 -0.018 0.000 1.173 257 F HN 0.240 nan 8.300 nan 0.000 0.489 258 F N 3.381 123.357 119.950 0.043 0.000 2.413 258 F HA 0.219 4.744 4.527 -0.003 0.000 0.359 258 F C 0.741 176.589 175.800 0.080 0.000 1.122 258 F CA -0.761 57.267 58.000 0.046 0.000 1.160 258 F CB 0.603 39.601 39.000 -0.004 0.000 1.146 258 F HN 0.349 nan 8.300 nan 0.000 0.514 259 K N 3.843 124.401 120.400 0.263 0.000 2.489 259 K HA -0.067 4.251 4.320 -0.003 0.000 0.278 259 K C 0.232 176.915 176.600 0.139 0.000 1.000 259 K CA 0.380 56.786 56.287 0.197 0.000 1.012 259 K CB 0.242 32.879 32.500 0.230 0.000 0.903 259 K HN 0.727 nan 8.250 nan 0.000 0.485 260 D N 1.415 121.863 120.400 0.081 0.000 3.012 260 D HA -0.207 4.431 4.640 -0.003 0.000 0.222 260 D C -0.409 175.911 176.300 0.034 0.000 1.167 260 D CA 1.369 55.399 54.000 0.049 0.000 0.854 260 D CB -0.549 40.284 40.800 0.054 0.000 1.107 260 D HN 0.699 nan 8.370 nan 0.000 0.421 261 D N -1.992 118.419 120.400 0.018 0.000 3.057 261 D HA 0.547 5.185 4.640 -0.003 0.000 0.328 261 D C 0.539 176.675 176.300 -0.273 0.000 1.317 261 D CA 0.279 54.235 54.000 -0.073 0.000 0.973 261 D CB 0.669 41.481 40.800 0.020 0.000 1.424 261 D HN -0.003 nan 8.370 nan 0.000 0.569 262 G N -0.791 107.498 108.800 -0.852 0.000 2.510 262 G HA2 0.506 4.464 3.960 -0.003 0.000 0.280 262 G HA3 0.506 4.464 3.960 -0.003 0.000 0.280 262 G C -0.498 173.880 174.900 -0.870 0.000 1.386 262 G CA -0.295 44.074 45.100 -1.219 0.000 1.047 262 G HN 0.649 nan 8.290 nan 0.000 0.527 263 N N -2.809 115.576 118.700 -0.524 0.000 2.262 263 N HA 0.475 5.213 4.740 -0.003 0.000 0.295 263 N C -1.788 173.892 175.510 0.283 0.000 1.161 263 N CA -0.839 52.141 53.050 -0.117 0.000 0.767 263 N CB 1.558 39.819 38.487 -0.377 0.000 1.499 263 N HN 0.318 nan 8.380 nan 0.000 0.476 264 Y N -0.152 120.270 120.300 0.204 0.000 2.361 264 Y HA 0.474 5.021 4.550 -0.004 0.000 0.332 264 Y C 0.267 176.158 175.900 -0.015 0.000 1.101 264 Y CA -1.037 57.165 58.100 0.171 0.000 1.137 264 Y CB 1.327 39.921 38.460 0.223 0.000 1.207 264 Y HN 0.562 nan 8.280 nan 0.000 0.463 265 K N 2.199 122.699 120.400 0.168 0.000 2.323 265 K HA 0.537 4.855 4.320 -0.003 0.000 0.259 265 K C -0.953 175.687 176.600 0.067 0.000 0.947 265 K CA -0.422 55.906 56.287 0.069 0.000 0.819 265 K CB 1.052 33.573 32.500 0.035 0.000 1.109 265 K HN 0.844 nan 8.250 nan 0.000 0.429 266 T N 1.087 115.685 114.554 0.072 0.000 2.893 266 T HA 0.527 4.874 4.350 -0.003 0.000 0.291 266 T C -0.769 173.978 174.700 0.077 0.000 1.028 266 T CA -0.976 61.165 62.100 0.069 0.000 0.995 266 T CB 1.731 70.658 68.868 0.098 0.000 1.051 266 T HN 0.674 nan 8.240 nan 0.000 0.470 267 R N 1.103 121.643 120.500 0.067 0.000 2.574 267 R HA 0.715 5.053 4.340 -0.003 0.000 0.288 267 R C -1.733 174.617 176.300 0.083 0.000 1.004 267 R CA -0.666 55.483 56.100 0.081 0.000 0.895 267 R CB 1.754 32.091 30.300 0.062 0.000 1.191 267 R HN 1.030 nan 8.270 nan 0.000 0.444 268 A N 3.551 126.439 122.820 0.114 0.000 2.449 268 A HA 0.485 4.803 4.320 -0.003 0.000 0.302 268 A C -1.283 176.364 177.584 0.106 0.000 1.048 268 A CA -0.778 51.324 52.037 0.108 0.000 0.708 268 A CB 1.759 20.842 19.000 0.138 0.000 1.274 268 A HN 0.763 nan 8.150 nan 0.000 0.410 269 E N 1.137 121.372 120.200 0.059 0.000 2.133 269 E HA 0.484 4.832 4.350 -0.003 0.000 0.274 269 E C -1.256 175.314 176.600 -0.049 0.000 0.930 269 E CA -0.621 55.792 56.400 0.022 0.000 0.770 269 E CB 2.094 31.806 29.700 0.020 0.000 1.104 269 E HN 0.335 nan 8.360 nan 0.000 0.403 270 V N 4.880 124.681 119.914 -0.189 0.000 2.378 270 V HA 0.418 4.536 4.120 -0.003 0.000 0.288 270 V C -0.075 175.800 176.094 -0.366 0.000 1.016 270 V CA -0.538 61.558 62.300 -0.339 0.000 0.840 270 V CB 0.876 32.323 31.823 -0.627 0.000 0.994 270 V HN 0.669 nan 8.190 nan 0.000 0.431 271 K N 3.404 123.669 120.400 -0.225 0.000 2.607 271 K HA 0.506 4.824 4.320 -0.003 0.000 0.287 271 K C -1.606 174.905 176.600 -0.148 0.000 0.996 271 K CA -0.885 55.321 56.287 -0.136 0.000 0.876 271 K CB 1.469 33.945 32.500 -0.040 0.000 1.496 271 K HN 0.215 nan 8.250 nan 0.000 0.415 272 F N 1.627 121.554 119.950 -0.038 0.000 2.495 272 F HA 0.187 4.712 4.527 -0.003 0.000 0.365 272 F C 0.243 176.029 175.800 -0.024 0.000 1.090 272 F CA 0.411 58.390 58.000 -0.036 0.000 1.235 272 F CB 1.002 39.963 39.000 -0.064 0.000 1.119 272 F HN 0.403 nan 8.300 nan 0.000 0.562 273 E N 2.589 122.875 120.200 0.143 0.000 2.255 273 E HA 0.442 4.789 4.350 -0.003 0.000 0.245 273 E C 0.606 177.271 176.600 0.109 0.000 0.909 273 E CA -0.186 56.272 56.400 0.096 0.000 0.747 273 E CB 1.150 30.877 29.700 0.046 0.000 1.215 273 E HN 0.854 nan 8.360 nan 0.000 0.424 274 G N 3.740 112.600 108.800 0.099 0.000 2.561 274 G HA2 -0.344 3.614 3.960 -0.003 0.000 0.289 274 G HA3 -0.344 3.614 3.960 -0.003 0.000 0.289 274 G C 0.394 175.363 174.900 0.116 0.000 1.169 274 G CA 0.254 45.397 45.100 0.072 0.000 0.980 274 G HN 0.606 nan 8.290 nan 0.000 0.550 275 D N 1.353 121.817 120.400 0.106 0.000 2.349 275 D HA 0.208 4.846 4.640 -0.003 0.000 0.214 275 D C 0.746 177.207 176.300 0.268 0.000 1.063 275 D CA 0.982 55.064 54.000 0.137 0.000 0.847 275 D CB 0.212 41.041 40.800 0.049 0.000 0.933 275 D HN 0.311 nan 8.370 nan 0.000 0.513 276 T N 1.868 116.551 114.554 0.215 0.000 2.795 276 T HA 0.194 4.542 4.350 -0.003 0.000 0.282 276 T C 0.061 174.731 174.700 -0.050 0.000 0.980 276 T CA -0.591 61.569 62.100 0.100 0.000 1.012 276 T CB 2.044 70.939 68.868 0.045 0.000 0.936 276 T HN -0.073 nan 8.240 nan 0.000 0.457 277 L N 5.606 126.683 121.223 -0.243 0.000 2.315 277 L HA 0.430 4.768 4.340 -0.003 0.000 0.283 277 L C -0.834 175.941 176.870 -0.158 0.000 1.089 277 L CA -0.066 54.482 54.840 -0.487 0.000 0.833 277 L CB 0.212 42.040 42.059 -0.386 0.000 1.170 277 L HN 0.394 nan 8.230 nan 0.000 0.442 278 V N 5.460 125.284 119.914 -0.150 0.000 2.459 278 V HA 0.358 4.476 4.120 -0.003 0.000 0.295 278 V C 0.015 176.087 176.094 -0.037 0.000 1.029 278 V CA -0.862 61.408 62.300 -0.051 0.000 0.874 278 V CB 1.813 33.620 31.823 -0.027 0.000 0.985 278 V HN 0.775 nan 8.190 nan 0.000 0.438 279 N N 4.383 123.096 118.700 0.021 0.000 2.511 279 N HA 0.383 5.120 4.740 -0.003 0.000 0.249 279 N C -0.623 174.924 175.510 0.061 0.000 0.971 279 N CA -0.459 52.618 53.050 0.046 0.000 0.938 279 N CB 0.858 39.407 38.487 0.104 0.000 1.131 279 N HN 0.596 nan 8.380 nan 0.000 0.505 280 R N 3.611 124.136 120.500 0.042 0.000 2.310 280 R HA 0.539 4.877 4.340 -0.003 0.000 0.324 280 R C -0.566 175.761 176.300 0.045 0.000 0.955 280 R CA -0.595 55.530 56.100 0.042 0.000 0.830 280 R CB 1.132 31.447 30.300 0.026 0.000 1.154 280 R HN 0.512 nan 8.270 nan 0.000 0.458 281 I N 1.539 122.134 120.570 0.042 0.000 2.545 281 I HA 0.306 4.474 4.170 -0.003 0.000 0.292 281 I C -0.283 175.830 176.117 -0.006 0.000 1.040 281 I CA -0.733 60.589 61.300 0.036 0.000 1.068 281 I CB 2.426 40.458 38.000 0.052 0.000 1.251 281 I HN 0.383 nan 8.210 nan 0.000 0.424 282 E N 5.701 125.894 120.200 -0.012 0.000 2.171 282 E HA 0.658 5.006 4.350 -0.003 0.000 0.271 282 E C -1.275 175.291 176.600 -0.056 0.000 0.916 282 E CA -0.777 55.592 56.400 -0.052 0.000 0.774 282 E CB 3.017 32.696 29.700 -0.035 0.000 1.128 282 E HN 0.398 nan 8.360 nan 0.000 0.403 283 L N 2.836 123.986 121.223 -0.121 0.000 2.381 283 L HA 0.514 4.852 4.340 -0.003 0.000 0.274 283 L C -1.350 175.440 176.870 -0.135 0.000 0.988 283 L CA -0.613 54.151 54.840 -0.127 0.000 0.824 283 L CB 1.225 43.163 42.059 -0.203 0.000 1.263 283 L HN 0.387 nan 8.230 nan 0.000 0.410 284 K N 3.536 123.908 120.400 -0.047 0.000 2.376 284 K HA 0.724 5.041 4.320 -0.003 0.000 0.257 284 K C -0.710 175.963 176.600 0.122 0.000 0.939 284 K CA -0.552 55.739 56.287 0.005 0.000 0.809 284 K CB 1.852 34.364 32.500 0.019 0.000 1.121 284 K HN 0.754 nan 8.250 nan 0.000 0.425 285 G N 4.535 113.451 108.800 0.193 0.000 2.415 285 G HA2 0.654 4.612 3.960 -0.003 0.000 0.327 285 G HA3 0.654 4.612 3.960 -0.003 0.000 0.327 285 G C -0.731 174.424 174.900 0.424 0.000 1.182 285 G CA -0.828 44.567 45.100 0.492 0.000 0.924 285 G HN 0.720 nan 8.290 nan 0.000 0.470 286 I N -1.476 119.343 120.570 0.414 0.000 2.969 286 I HA 0.696 4.864 4.170 -0.003 0.000 0.307 286 I C -0.615 175.549 176.117 0.079 0.000 1.149 286 I CA -1.009 60.428 61.300 0.228 0.000 1.008 286 I CB 2.725 40.790 38.000 0.109 0.000 1.232 286 I HN 0.460 nan 8.210 nan 0.000 0.435 287 D N 1.004 121.439 120.400 0.059 0.000 3.090 287 D HA -0.188 4.450 4.640 -0.003 0.000 0.215 287 D C -0.590 175.633 176.300 -0.127 0.000 1.140 287 D CA 1.181 55.153 54.000 -0.046 0.000 0.937 287 D CB -1.477 39.263 40.800 -0.100 0.000 1.108 287 D HN 0.467 nan 8.370 nan 0.000 0.420 288 F N 0.848 120.821 119.950 0.039 0.000 2.410 288 F HA 0.268 4.794 4.527 -0.003 0.000 0.334 288 F C 1.596 177.401 175.800 0.008 0.000 1.134 288 F CA -0.066 57.940 58.000 0.010 0.000 1.227 288 F CB 0.668 39.659 39.000 -0.014 0.000 1.194 288 F HN -0.402 nan 8.300 nan 0.000 0.571 289 K N 2.257 122.757 120.400 0.166 0.000 2.258 289 K HA 0.078 4.396 4.320 -0.003 0.000 0.284 289 K C 0.762 177.416 176.600 0.089 0.000 1.051 289 K CA -0.417 55.928 56.287 0.096 0.000 0.923 289 K CB 0.942 33.476 32.500 0.056 0.000 1.046 289 K HN 0.538 nan 8.250 nan 0.000 0.474 290 E N 1.879 122.122 120.200 0.072 0.000 2.204 290 E HA -0.185 4.163 4.350 -0.003 0.000 0.195 290 E C 0.663 177.265 176.600 0.004 0.000 0.990 290 E CA 1.263 57.688 56.400 0.042 0.000 0.821 290 E CB 0.145 29.881 29.700 0.060 0.000 0.750 290 E HN 0.655 nan 8.360 nan 0.000 0.477 291 D N -0.646 119.763 120.400 0.014 0.000 2.369 291 D HA 0.059 4.697 4.640 -0.003 0.000 0.211 291 D C 1.037 177.338 176.300 0.002 0.000 1.077 291 D CA -0.005 53.998 54.000 0.005 0.000 0.842 291 D CB 0.010 40.818 40.800 0.013 0.000 0.947 291 D HN -0.069 nan 8.370 nan 0.000 0.509 292 G N 0.608 109.410 108.800 0.004 0.000 2.535 292 G HA2 0.013 3.971 3.960 -0.003 0.000 0.282 292 G HA3 0.013 3.971 3.960 -0.003 0.000 0.282 292 G C 0.877 175.763 174.900 -0.025 0.000 1.350 292 G CA -0.461 44.645 45.100 0.009 0.000 1.039 292 G HN -0.074 nan 8.290 nan 0.000 0.509 293 N N -0.964 117.725 118.700 -0.018 0.000 2.331 293 N HA -0.063 4.675 4.740 -0.003 0.000 0.180 293 N C 1.990 177.418 175.510 -0.137 0.000 1.019 293 N CA 0.658 53.682 53.050 -0.043 0.000 0.881 293 N CB 0.007 38.495 38.487 0.002 0.000 0.972 293 N HN 0.342 nan 8.380 nan 0.000 0.435 294 I N 0.516 120.967 120.570 -0.200 0.000 2.405 294 I HA -0.038 4.130 4.170 -0.003 0.000 0.236 294 I C 2.145 177.958 176.117 -0.507 0.000 1.071 294 I CA 0.493 61.556 61.300 -0.396 0.000 1.398 294 I CB -0.428 37.247 38.000 -0.541 0.000 1.162 294 I HN -0.066 nan 8.210 nan 0.000 0.432 295 L N 0.363 121.345 121.223 -0.402 0.000 2.201 295 L HA -0.074 4.264 4.340 -0.003 0.000 0.212 295 L C 2.217 178.871 176.870 -0.360 0.000 1.105 295 L CA 1.211 55.791 54.840 -0.433 0.000 0.775 295 L CB -0.933 40.973 42.059 -0.255 0.000 0.913 295 L HN 0.423 nan 8.230 nan 0.000 0.440 296 G N -2.666 106.003 108.800 -0.219 0.000 2.848 296 G HA2 -0.113 3.845 3.960 -0.003 0.000 0.208 296 G HA3 -0.113 3.845 3.960 -0.003 0.000 0.208 296 G C 0.351 175.235 174.900 -0.026 0.000 1.152 296 G CA -0.227 44.816 45.100 -0.094 0.000 0.789 296 G HN 0.548 nan 8.290 nan 0.000 0.531 297 H N -0.408 118.591 119.070 -0.118 0.000 2.677 297 H HA -0.112 4.443 4.556 -0.003 0.000 0.321 297 H C 0.715 176.009 175.328 -0.057 0.000 1.171 297 H CA 1.312 57.297 56.048 -0.104 0.000 1.139 297 H CB -1.179 28.520 29.762 -0.104 0.000 1.515 297 H HN 0.497 nan 8.280 nan 0.000 0.423 298 K N 0.522 120.934 120.400 0.020 0.000 2.373 298 K HA 0.278 4.596 4.320 -0.003 0.000 0.202 298 K C 0.790 177.412 176.600 0.037 0.000 1.025 298 K CA -0.041 56.263 56.287 0.030 0.000 1.115 298 K CB 1.149 33.658 32.500 0.015 0.000 0.858 298 K HN 0.149 nan 8.250 nan 0.000 0.525 299 L N 1.889 123.133 121.223 0.034 0.000 2.334 299 L HA 0.221 4.559 4.340 -0.003 0.000 0.277 299 L C 0.439 177.360 176.870 0.086 0.000 1.075 299 L CA -0.637 54.233 54.840 0.049 0.000 0.804 299 L CB 1.014 43.073 42.059 0.000 0.000 1.174 299 L HN 0.089 nan 8.230 nan 0.000 0.438 300 E N 0.751 121.007 120.200 0.093 0.000 2.415 300 E HA -0.106 4.242 4.350 -0.003 0.000 0.262 300 E C -0.321 176.365 176.600 0.142 0.000 1.038 300 E CA 0.385 56.852 56.400 0.111 0.000 0.921 300 E CB 0.969 30.722 29.700 0.089 0.000 0.950 300 E HN 0.452 nan 8.360 nan 0.000 0.438 301 Y N 3.120 123.454 120.300 0.056 0.000 2.222 301 Y HA 0.057 4.605 4.550 -0.002 0.000 0.290 301 Y C 0.721 176.652 175.900 0.053 0.000 1.123 301 Y CA 0.535 58.672 58.100 0.061 0.000 1.120 301 Y CB 0.472 38.957 38.460 0.043 0.000 1.060 301 Y HN 0.407 nan 8.280 nan 0.000 0.508 302 N N 1.526 120.322 118.700 0.161 0.000 2.513 302 N HA 0.039 4.777 4.740 -0.003 0.000 0.268 302 N C -0.716 174.786 175.510 -0.013 0.000 1.180 302 N CA 0.377 53.478 53.050 0.084 0.000 0.948 302 N CB 0.934 39.529 38.487 0.180 0.000 1.083 302 N HN 0.203 nan 8.380 nan 0.000 0.455 303 T N 2.636 117.158 114.554 -0.053 0.000 2.829 303 T HA 0.036 4.384 4.350 -0.003 0.000 0.293 303 T C 0.958 175.667 174.700 0.015 0.000 0.970 303 T CA -0.058 62.029 62.100 -0.022 0.000 1.168 303 T CB 0.225 69.078 68.868 -0.026 0.000 0.911 303 T HN 0.173 nan 8.240 nan 0.000 0.535 304 R N 3.067 123.582 120.500 0.026 0.000 2.808 304 R HA 0.007 4.345 4.340 -0.003 0.000 0.248 304 R C 0.385 176.705 176.300 0.032 0.000 1.539 304 R CA -0.129 55.992 56.100 0.036 0.000 1.071 304 R CB -0.053 30.276 30.300 0.047 0.000 1.172 304 R HN 0.635 nan 8.270 nan 0.000 0.579 305 D N 0.970 121.386 120.400 0.025 0.000 2.414 305 D HA -0.039 4.599 4.640 -0.003 0.000 0.237 305 D C 0.084 176.392 176.300 0.013 0.000 0.975 305 D CA 0.851 54.862 54.000 0.019 0.000 0.917 305 D CB 0.447 41.258 40.800 0.018 0.000 1.061 305 D HN 0.320 nan 8.370 nan 0.000 0.480 306 Q N 0.451 120.257 119.800 0.011 0.000 2.311 306 Q HA 0.286 4.624 4.340 -0.003 0.000 0.272 306 Q C -0.509 175.485 176.000 -0.009 0.000 1.012 306 Q CA 0.222 56.025 55.803 -0.000 0.000 0.891 306 Q CB 1.465 30.204 28.738 0.001 0.000 1.201 306 Q HN 0.255 nan 8.270 nan 0.000 0.391 307 L N 2.812 124.020 121.223 -0.026 0.000 2.298 307 L HA 0.309 4.647 4.340 -0.003 0.000 0.284 307 L C -0.055 176.774 176.870 -0.068 0.000 1.013 307 L CA -0.608 54.197 54.840 -0.058 0.000 0.824 307 L CB 1.661 43.677 42.059 -0.072 0.000 1.221 307 L HN 0.625 nan 8.230 nan 0.000 0.418 308 T N 1.584 116.093 114.554 -0.075 0.000 2.926 308 T HA 0.012 4.360 4.350 -0.003 0.000 0.307 308 T C 1.197 175.844 174.700 -0.088 0.000 1.059 308 T CA -0.549 61.512 62.100 -0.065 0.000 1.122 308 T CB 1.124 69.962 68.868 -0.050 0.000 0.972 308 T HN 0.494 nan 8.240 nan 0.000 0.545 309 E N 1.613 121.778 120.200 -0.059 0.000 2.204 309 E HA -0.167 4.181 4.350 -0.003 0.000 0.195 309 E C 1.936 178.502 176.600 -0.056 0.000 0.990 309 E CA 0.914 57.283 56.400 -0.052 0.000 0.821 309 E CB 0.008 29.692 29.700 -0.025 0.000 0.750 309 E HN 0.790 nan 8.360 nan 0.000 0.477 310 E N 0.665 120.835 120.200 -0.050 0.000 2.110 310 E HA -0.191 4.157 4.350 -0.003 0.000 0.193 310 E C 1.992 178.542 176.600 -0.083 0.000 0.988 310 E CA 0.883 57.260 56.400 -0.038 0.000 0.804 310 E CB 0.175 29.864 29.700 -0.018 0.000 0.745 310 E HN 0.302 nan 8.360 nan 0.000 0.458 311 Q N -0.100 119.599 119.800 -0.169 0.000 2.049 311 Q HA -0.109 4.229 4.340 -0.003 0.000 0.198 311 Q C 2.295 177.892 176.000 -0.673 0.000 0.971 311 Q CA 1.194 56.773 55.803 -0.372 0.000 0.833 311 Q CB -0.013 28.489 28.738 -0.394 0.000 0.896 311 Q HN 0.340 nan 8.270 nan 0.000 0.434 312 I N 0.933 121.224 120.570 -0.465 0.000 2.264 312 I HA -0.284 3.883 4.170 -0.003 0.000 0.248 312 I C 2.384 178.463 176.117 -0.063 0.000 1.111 312 I CA 1.049 62.170 61.300 -0.299 0.000 1.382 312 I CB -0.348 37.584 38.000 -0.112 0.000 1.060 312 I HN 0.153 nan 8.210 nan 0.000 0.418 313 A N 0.257 123.056 122.820 -0.036 0.000 1.933 313 A HA -0.217 4.101 4.320 -0.003 0.000 0.218 313 A C 2.232 179.885 177.584 0.116 0.000 1.175 313 A CA 1.651 53.724 52.037 0.059 0.000 0.628 313 A CB -0.517 18.506 19.000 0.038 0.000 0.814 313 A HN 0.449 nan 8.150 nan 0.000 0.444 314 E N -0.767 119.477 120.200 0.074 0.000 2.072 314 E HA -0.120 4.228 4.350 -0.003 0.000 0.191 314 E C 1.712 178.546 176.600 0.390 0.000 0.985 314 E CA 1.092 57.624 56.400 0.221 0.000 0.801 314 E CB -0.316 29.541 29.700 0.261 0.000 0.750 314 E HN 0.792 nan 8.360 nan 0.000 0.452 315 F N 1.169 121.194 119.950 0.124 0.000 2.161 315 F HA -0.221 4.304 4.527 -0.003 0.000 0.300 315 F C 2.596 178.639 175.800 0.405 0.000 1.089 315 F CA 0.579 58.693 58.000 0.191 0.000 1.282 315 F CB -0.071 38.975 39.000 0.076 0.000 1.010 315 F HN -0.025 nan 8.300 nan 0.000 0.485 316 K N 0.867 121.580 120.400 0.520 0.000 2.057 316 K HA -0.200 4.118 4.320 -0.003 0.000 0.206 316 K C 1.886 178.714 176.600 0.380 0.000 1.050 316 K CA 1.343 57.922 56.287 0.487 0.000 0.935 316 K CB -0.141 32.571 32.500 0.353 0.000 0.715 316 K HN 0.212 nan 8.250 nan 0.000 0.439 317 E N -0.220 120.166 120.200 0.309 0.000 2.077 317 E HA -0.200 4.148 4.350 -0.003 0.000 0.193 317 E C 1.828 178.591 176.600 0.271 0.000 0.989 317 E CA 1.035 57.580 56.400 0.240 0.000 0.800 317 E CB -0.072 29.752 29.700 0.207 0.000 0.746 317 E HN 0.442 nan 8.360 nan 0.000 0.452 318 A N 0.731 123.790 122.820 0.399 0.000 1.877 318 A HA -0.212 4.106 4.320 -0.003 0.000 0.216 318 A C 1.977 179.815 177.584 0.422 0.000 1.186 318 A CA 1.334 53.654 52.037 0.472 0.000 0.620 318 A CB -0.907 18.505 19.000 0.687 0.000 0.822 318 A HN 0.436 nan 8.150 nan 0.000 0.443 319 F N 1.477 121.486 119.950 0.098 0.000 2.091 319 F HA -0.204 4.321 4.527 -0.003 0.000 0.299 319 F C 2.441 178.210 175.800 -0.053 0.000 1.103 319 F CA 2.102 59.879 58.000 -0.373 0.000 1.228 319 F CB -0.332 38.456 39.000 -0.353 0.000 0.984 319 F HN 0.186 nan 8.300 nan 0.000 0.477 320 S N 0.283 116.023 115.700 0.066 0.000 2.515 320 S HA -0.085 4.383 4.470 -0.003 0.000 0.231 320 S C 1.780 176.320 174.600 -0.099 0.000 0.987 320 S CA 0.668 58.837 58.200 -0.052 0.000 0.936 320 S CB -0.434 62.796 63.200 0.050 0.000 0.766 320 S HN 0.351 nan 8.310 nan 0.000 0.528 321 L N 0.605 121.782 121.223 -0.078 0.000 2.083 321 L HA 0.023 4.361 4.340 -0.003 0.000 0.209 321 L C 1.535 178.215 176.870 -0.317 0.000 1.083 321 L CA 1.806 56.527 54.840 -0.198 0.000 0.752 321 L CB -0.489 41.421 42.059 -0.248 0.000 0.899 321 L HN 0.241 nan 8.230 nan 0.000 0.433 322 F N -0.911 118.902 119.950 -0.227 0.000 2.179 322 F HA 0.009 4.534 4.527 -0.004 0.000 0.292 322 F C 1.274 176.876 175.800 -0.329 0.000 1.089 322 F CA 0.688 58.535 58.000 -0.254 0.000 1.295 322 F CB -0.443 38.378 39.000 -0.299 0.000 1.041 322 F HN 0.027 nan 8.300 nan 0.000 0.487 323 D N 0.852 121.047 120.400 -0.341 0.000 2.608 323 D HA 0.030 4.668 4.640 -0.003 0.000 0.224 323 D C 1.025 177.214 176.300 -0.186 0.000 1.123 323 D CA 0.250 54.026 54.000 -0.373 0.000 1.030 323 D CB -0.150 40.224 40.800 -0.710 0.000 1.093 323 D HN 0.129 nan 8.370 nan 0.000 0.497 324 K N 0.508 120.836 120.400 -0.119 0.000 2.211 324 K HA -0.101 4.217 4.320 -0.003 0.000 0.203 324 K C 0.943 177.507 176.600 -0.061 0.000 1.050 324 K CA 1.095 57.331 56.287 -0.085 0.000 0.945 324 K CB 0.223 32.681 32.500 -0.070 0.000 0.732 324 K HN 0.398 nan 8.250 nan 0.000 0.451 325 D N -0.614 119.754 120.400 -0.053 0.000 2.328 325 D HA 0.018 4.656 4.640 -0.003 0.000 0.221 325 D C 0.902 177.186 176.300 -0.028 0.000 1.072 325 D CA 0.408 54.388 54.000 -0.034 0.000 0.850 325 D CB -0.011 40.776 40.800 -0.022 0.000 0.922 325 D HN 0.159 nan 8.370 nan 0.000 0.516 326 G N 2.144 110.922 108.800 -0.037 0.000 2.249 326 G HA2 -0.320 3.638 3.960 -0.003 0.000 0.273 326 G HA3 -0.320 3.638 3.960 -0.003 0.000 0.273 326 G C 0.499 175.400 174.900 0.002 0.000 1.036 326 G CA 0.628 45.717 45.100 -0.019 0.000 0.824 326 G HN 0.579 nan 8.290 nan 0.000 0.504 327 D N -0.700 119.709 120.400 0.015 0.000 2.349 327 D HA 0.333 4.971 4.640 -0.003 0.000 0.214 327 D C 1.702 178.048 176.300 0.077 0.000 1.063 327 D CA 0.467 54.486 54.000 0.032 0.000 0.847 327 D CB -0.525 40.290 40.800 0.025 0.000 0.933 327 D HN 1.493 nan 8.370 nan 0.000 0.513 328 G N -0.727 108.162 108.800 0.149 0.000 2.143 328 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.249 328 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.249 328 G C 0.205 175.356 174.900 0.418 0.000 0.981 328 G CA 0.505 45.766 45.100 0.267 0.000 0.665 328 G HN 0.713 nan 8.290 nan 0.000 0.528 329 T N -0.452 114.291 114.554 0.316 0.000 2.923 329 T HA 0.629 4.976 4.350 -0.003 0.000 0.311 329 T C -0.705 174.056 174.700 0.103 0.000 1.183 329 T CA -0.545 61.718 62.100 0.272 0.000 1.020 329 T CB 1.219 70.183 68.868 0.160 0.000 1.165 329 T HN 0.492 nan 8.240 nan 0.000 0.482 330 I N 4.043 124.664 120.570 0.084 0.000 2.339 330 I HA 0.363 4.530 4.170 -0.003 0.000 0.290 330 I C 1.007 177.144 176.117 0.034 0.000 0.994 330 I CA -0.677 60.615 61.300 -0.014 0.000 1.191 330 I CB 1.890 39.847 38.000 -0.071 0.000 1.343 330 I HN 0.704 nan 8.210 nan 0.000 0.458 331 T N -0.026 114.544 114.554 0.026 0.000 2.881 331 T HA 0.180 4.528 4.350 -0.003 0.000 0.278 331 T C 1.405 176.131 174.700 0.043 0.000 0.982 331 T CA -0.079 62.042 62.100 0.036 0.000 0.989 331 T CB 1.419 70.303 68.868 0.027 0.000 1.058 331 T HN 0.733 nan 8.240 nan 0.000 0.529 332 T N -1.253 113.326 114.554 0.043 0.000 2.759 332 T HA -0.196 4.152 4.350 -0.003 0.000 0.269 332 T C 1.763 176.489 174.700 0.044 0.000 1.042 332 T CA 1.459 63.587 62.100 0.046 0.000 1.140 332 T CB -0.520 68.373 68.868 0.040 0.000 0.864 332 T HN 0.745 nan 8.240 nan 0.000 0.455 333 K N 1.165 121.584 120.400 0.033 0.000 2.026 333 K HA -0.158 4.159 4.320 -0.003 0.000 0.208 333 K C 2.418 179.036 176.600 0.030 0.000 1.048 333 K CA 1.699 58.002 56.287 0.026 0.000 0.929 333 K CB -0.154 32.355 32.500 0.016 0.000 0.713 333 K HN 0.544 nan 8.250 nan 0.000 0.439 334 E N 0.407 120.627 120.200 0.035 0.000 2.072 334 E HA -0.187 4.161 4.350 -0.003 0.000 0.191 334 E C 1.996 178.660 176.600 0.107 0.000 0.985 334 E CA 0.969 57.396 56.400 0.044 0.000 0.801 334 E CB -0.076 29.638 29.700 0.024 0.000 0.750 334 E HN 0.194 nan 8.360 nan 0.000 0.452 335 L N 0.682 121.986 121.223 0.135 0.000 2.046 335 L HA -0.053 4.285 4.340 -0.003 0.000 0.208 335 L C 2.144 179.102 176.870 0.145 0.000 1.077 335 L CA 2.176 57.140 54.840 0.206 0.000 0.747 335 L CB -0.859 41.283 42.059 0.139 0.000 0.896 335 L HN 0.098 nan 8.230 nan 0.000 0.432 336 G N -1.910 106.941 108.800 0.085 0.000 2.418 336 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.217 336 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.217 336 G C 1.437 176.359 174.900 0.037 0.000 1.158 336 G CA 1.150 46.283 45.100 0.056 0.000 0.771 336 G HN 0.429 nan 8.290 nan 0.000 0.545 337 T N 0.878 115.448 114.554 0.027 0.000 2.684 337 T HA -0.143 4.205 4.350 -0.003 0.000 0.267 337 T C 2.538 177.225 174.700 -0.021 0.000 1.036 337 T CA 1.417 63.515 62.100 -0.002 0.000 1.148 337 T CB -0.314 68.546 68.868 -0.013 0.000 0.863 337 T HN 0.068 nan 8.240 nan 0.000 0.436 338 V N 1.303 121.206 119.914 -0.018 0.000 2.358 338 V HA -0.151 3.967 4.120 -0.003 0.000 0.246 338 V C 2.478 178.551 176.094 -0.035 0.000 1.047 338 V CA 1.623 63.874 62.300 -0.082 0.000 1.035 338 V CB -0.585 31.118 31.823 -0.200 0.000 0.658 338 V HN 0.483 nan 8.190 nan 0.000 0.452 339 M N -0.855 118.765 119.600 0.032 0.000 2.159 339 M HA -0.176 4.302 4.480 -0.003 0.000 0.263 339 M C 2.453 178.756 176.300 0.005 0.000 1.063 339 M CA 1.806 57.127 55.300 0.036 0.000 1.110 339 M CB -0.446 32.193 32.600 0.066 0.000 1.374 339 M HN 0.187 nan 8.290 nan 0.000 0.411 340 R N 0.067 120.568 120.500 0.000 0.000 2.081 340 R HA -0.120 4.218 4.340 -0.003 0.000 0.235 340 R C 2.432 178.718 176.300 -0.022 0.000 1.131 340 R CA 1.888 57.983 56.100 -0.008 0.000 0.960 340 R CB -0.508 29.787 30.300 -0.008 0.000 0.856 340 R HN 0.464 nan 8.270 nan 0.000 0.436 341 S N 0.471 116.146 115.700 -0.041 0.000 2.469 341 S HA -0.052 4.416 4.470 -0.003 0.000 0.238 341 S C 1.750 176.312 174.600 -0.063 0.000 0.998 341 S CA 0.838 59.000 58.200 -0.064 0.000 0.957 341 S CB -0.139 63.006 63.200 -0.091 0.000 0.764 341 S HN 0.260 nan 8.310 nan 0.000 0.514 342 L N 0.463 121.650 121.223 -0.059 0.000 2.585 342 L HA 0.369 4.707 4.340 -0.003 0.000 0.226 342 L C 1.744 178.583 176.870 -0.052 0.000 1.113 342 L CA 0.382 55.176 54.840 -0.077 0.000 0.876 342 L CB -0.180 41.827 42.059 -0.087 0.000 1.072 342 L HN 0.595 nan 8.230 nan 0.000 0.468 343 G N -0.150 108.637 108.800 -0.022 0.000 2.148 343 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.203 343 G HA3 -0.208 3.750 3.960 -0.003 0.000 0.203 343 G C 0.034 174.926 174.900 -0.014 0.000 0.993 343 G CA -0.367 44.725 45.100 -0.012 0.000 0.661 343 G HN 0.370 nan 8.290 nan 0.000 0.518 344 Q N -0.784 119.010 119.800 -0.009 0.000 2.169 344 Q HA 0.694 5.032 4.340 -0.003 0.000 0.234 344 Q C 0.050 176.052 176.000 0.003 0.000 0.980 344 Q CA -0.721 55.081 55.803 -0.001 0.000 0.941 344 Q CB 0.959 29.702 28.738 0.008 0.000 1.199 344 Q HN 0.155 nan 8.270 nan 0.000 0.496 345 N N 0.792 119.496 118.700 0.006 0.000 2.716 345 N HA 0.238 4.976 4.740 -0.003 0.000 0.245 345 N C -2.726 172.791 175.510 0.010 0.000 1.495 345 N CA -1.141 51.913 53.050 0.007 0.000 0.759 345 N CB 0.756 39.245 38.487 0.003 0.000 1.261 345 N HN 0.306 nan 8.380 nan 0.000 0.515 346 P HA 0.205 nan 4.420 nan 0.000 0.275 346 P C 0.073 177.384 177.300 0.018 0.000 1.228 346 P CA -0.145 62.967 63.100 0.019 0.000 0.786 346 P CB 0.804 32.522 31.700 0.030 0.000 0.927 347 T N -1.436 113.127 114.554 0.016 0.000 2.788 347 T HA 0.062 4.410 4.350 -0.003 0.000 0.287 347 T C 1.208 175.920 174.700 0.020 0.000 1.007 347 T CA -0.235 61.874 62.100 0.015 0.000 1.005 347 T CB 0.878 69.753 68.868 0.012 0.000 1.012 347 T HN 0.382 nan 8.240 nan 0.000 0.530 348 E N 0.719 120.931 120.200 0.019 0.000 2.106 348 E HA -0.025 4.323 4.350 -0.003 0.000 0.192 348 E C 2.252 178.868 176.600 0.026 0.000 0.984 348 E CA 1.616 58.029 56.400 0.023 0.000 0.806 348 E CB -0.934 28.778 29.700 0.020 0.000 0.750 348 E HN 0.781 nan 8.360 nan 0.000 0.458 349 A N 0.568 123.402 122.820 0.022 0.000 1.902 349 A HA -0.201 4.117 4.320 -0.003 0.000 0.217 349 A C 2.053 179.653 177.584 0.026 0.000 1.181 349 A CA 1.730 53.781 52.037 0.024 0.000 0.623 349 A CB -0.575 18.436 19.000 0.018 0.000 0.818 349 A HN 0.347 nan 8.150 nan 0.000 0.443 350 E N -0.140 120.073 120.200 0.023 0.000 2.077 350 E HA -0.132 4.216 4.350 -0.003 0.000 0.193 350 E C 1.942 178.562 176.600 0.033 0.000 0.989 350 E CA 1.124 57.538 56.400 0.023 0.000 0.800 350 E CB -0.282 29.430 29.700 0.019 0.000 0.746 350 E HN 0.620 nan 8.360 nan 0.000 0.452 351 L N 0.782 122.027 121.223 0.037 0.000 2.017 351 L HA -0.253 4.085 4.340 -0.003 0.000 0.208 351 L C 2.575 179.475 176.870 0.050 0.000 1.073 351 L CA 1.354 56.221 54.840 0.046 0.000 0.745 351 L CB -0.396 41.690 42.059 0.045 0.000 0.894 351 L HN 0.166 nan 8.230 nan 0.000 0.432 352 Q N -0.251 119.577 119.800 0.047 0.000 2.096 352 Q HA -0.229 4.109 4.340 -0.003 0.000 0.204 352 Q C 1.845 177.883 176.000 0.064 0.000 0.982 352 Q CA 1.695 57.530 55.803 0.053 0.000 0.850 352 Q CB -0.114 28.652 28.738 0.046 0.000 0.901 352 Q HN 0.466 nan 8.270 nan 0.000 0.422 353 D N 0.110 120.544 120.400 0.056 0.000 2.117 353 D HA -0.118 4.520 4.640 -0.003 0.000 0.198 353 D C 1.825 178.166 176.300 0.069 0.000 0.982 353 D CA 1.161 55.198 54.000 0.062 0.000 0.828 353 D CB -0.080 40.743 40.800 0.039 0.000 0.967 353 D HN 0.252 nan 8.370 nan 0.000 0.464 354 M N -0.040 119.595 119.600 0.058 0.000 2.086 354 M HA -0.091 4.387 4.480 -0.003 0.000 0.261 354 M C 2.283 178.630 176.300 0.078 0.000 1.067 354 M CA 1.091 56.428 55.300 0.061 0.000 1.116 354 M CB -0.154 32.479 32.600 0.055 0.000 1.348 354 M HN -0.021 nan 8.290 nan 0.000 0.407 355 I N 0.248 120.865 120.570 0.078 0.000 2.226 355 I HA -0.306 3.862 4.170 -0.003 0.000 0.245 355 I C 2.097 178.282 176.117 0.113 0.000 1.100 355 I CA 1.212 62.563 61.300 0.085 0.000 1.374 355 I CB -0.619 37.426 38.000 0.075 0.000 1.057 355 I HN 0.380 nan 8.210 nan 0.000 0.413 356 N N 0.932 119.710 118.700 0.129 0.000 2.289 356 N HA -0.200 4.538 4.740 -0.003 0.000 0.184 356 N C 1.691 177.374 175.510 0.288 0.000 1.016 356 N CA 1.074 54.239 53.050 0.192 0.000 0.872 356 N CB -0.003 38.597 38.487 0.188 0.000 0.973 356 N HN 0.216 nan 8.380 nan 0.000 0.433 357 E N -0.613 119.692 120.200 0.174 0.000 2.268 357 E HA -0.073 4.275 4.350 -0.003 0.000 0.195 357 E C 1.186 177.808 176.600 0.036 0.000 0.995 357 E CA 0.950 57.368 56.400 0.030 0.000 0.836 357 E CB 0.199 29.917 29.700 0.030 0.000 0.763 357 E HN 0.502 nan 8.360 nan 0.000 0.491 358 V N -2.342 117.645 119.914 0.122 0.000 3.382 358 V HA 0.203 4.321 4.120 -0.003 0.000 0.296 358 V C 0.239 176.387 176.094 0.089 0.000 1.529 358 V CA -0.399 61.941 62.300 0.066 0.000 1.048 358 V CB 0.495 32.315 31.823 -0.005 0.000 0.878 358 V HN -0.179 nan 8.190 nan 0.000 0.442 359 D N 1.975 122.462 120.400 0.145 0.000 2.551 359 D HA 0.541 5.179 4.640 -0.003 0.000 0.223 359 D C 1.449 177.813 176.300 0.107 0.000 1.144 359 D CA 0.691 54.758 54.000 0.113 0.000 1.025 359 D CB 1.123 41.990 40.800 0.113 0.000 1.085 359 D HN 0.381 nan 8.370 nan 0.000 0.506 360 A N 3.292 126.157 122.820 0.075 0.000 1.908 360 A HA -0.220 4.098 4.320 -0.003 0.000 0.218 360 A C 1.729 179.348 177.584 0.059 0.000 1.181 360 A CA 1.846 53.916 52.037 0.054 0.000 0.627 360 A CB -0.265 18.746 19.000 0.018 0.000 0.818 360 A HN 0.594 nan 8.150 nan 0.000 0.445 361 D N -2.364 118.065 120.400 0.049 0.000 2.349 361 D HA 0.263 4.901 4.640 -0.003 0.000 0.215 361 D C 1.166 177.464 176.300 -0.004 0.000 1.016 361 D CA 0.941 54.963 54.000 0.037 0.000 0.870 361 D CB -0.682 40.129 40.800 0.017 0.000 0.917 361 D HN 0.904 nan 8.370 nan 0.000 0.524 362 G N 1.745 110.559 108.800 0.024 0.000 2.143 362 G HA2 -0.362 3.596 3.960 -0.003 0.000 0.248 362 G HA3 -0.362 3.596 3.960 -0.003 0.000 0.248 362 G C 0.715 175.598 174.900 -0.030 0.000 0.991 362 G CA 0.475 45.574 45.100 -0.001 0.000 0.689 362 G HN 0.584 nan 8.290 nan 0.000 0.522 363 N N 0.429 119.124 118.700 -0.009 0.000 2.383 363 N HA 0.345 5.083 4.740 -0.003 0.000 0.192 363 N C 1.658 177.179 175.510 0.018 0.000 1.141 363 N CA 0.833 53.880 53.050 -0.005 0.000 0.851 363 N CB -0.264 38.223 38.487 0.000 0.000 0.976 363 N HN 1.632 nan 8.380 nan 0.000 0.465 364 G N -0.545 108.275 108.800 0.034 0.000 2.159 364 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.256 364 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.256 364 G C 0.031 174.962 174.900 0.052 0.000 0.977 364 G CA 0.779 45.906 45.100 0.044 0.000 0.652 364 G HN 0.922 nan 8.290 nan 0.000 0.531 365 T N -1.940 112.649 114.554 0.058 0.000 2.896 365 T HA 0.716 5.064 4.350 -0.003 0.000 0.297 365 T C -0.184 174.570 174.700 0.090 0.000 1.108 365 T CA -0.920 61.222 62.100 0.070 0.000 1.004 365 T CB 2.189 71.097 68.868 0.067 0.000 1.159 365 T HN 0.596 nan 8.240 nan 0.000 0.499 366 I N 3.408 124.046 120.570 0.113 0.000 2.281 366 I HA 0.267 4.434 4.170 -0.003 0.000 0.293 366 I C 0.072 176.330 176.117 0.235 0.000 1.085 366 I CA -0.726 60.668 61.300 0.157 0.000 1.257 366 I CB 0.194 38.302 38.000 0.180 0.000 1.430 366 I HN 0.738 nan 8.210 nan 0.000 0.489 367 D N 4.755 125.266 120.400 0.186 0.000 2.354 367 D HA -0.020 4.618 4.640 -0.003 0.000 0.247 367 D C 0.945 177.363 176.300 0.196 0.000 1.138 367 D CA -0.468 53.660 54.000 0.213 0.000 0.958 367 D CB 0.784 41.663 40.800 0.132 0.000 1.144 367 D HN 0.351 nan 8.370 nan 0.000 0.458 368 F N 1.244 121.133 119.950 -0.102 0.000 2.063 368 F HA -0.079 4.446 4.527 -0.003 0.000 0.298 368 F C -1.073 174.577 175.800 -0.250 0.000 1.109 368 F CA 1.175 58.851 58.000 -0.540 0.000 1.212 368 F CB -1.476 37.129 39.000 -0.659 0.000 0.973 368 F HN 0.314 nan 8.300 nan 0.000 0.480 369 P HA -0.172 nan 4.420 nan 0.000 0.216 369 P C 1.328 178.494 177.300 -0.223 0.000 1.150 369 P CA 2.043 64.963 63.100 -0.300 0.000 0.837 369 P CB -0.166 31.451 31.700 -0.139 0.000 0.786 370 E N -1.630 118.504 120.200 -0.109 0.000 2.110 370 E HA -0.182 4.165 4.350 -0.003 0.000 0.193 370 E C 1.797 178.326 176.600 -0.118 0.000 0.988 370 E CA 0.802 57.150 56.400 -0.086 0.000 0.804 370 E CB -0.590 29.109 29.700 -0.001 0.000 0.745 370 E HN 0.218 nan 8.360 nan 0.000 0.458 371 F N 1.216 121.039 119.950 -0.212 0.000 2.113 371 F HA -0.129 4.396 4.527 -0.003 0.000 0.297 371 F C 1.916 177.500 175.800 -0.360 0.000 1.103 371 F CA 1.142 59.019 58.000 -0.206 0.000 1.248 371 F CB -0.060 38.950 39.000 0.016 0.000 0.999 371 F HN -0.094 nan 8.300 nan 0.000 0.475 372 L N -0.442 120.618 121.223 -0.271 0.000 2.043 372 L HA -0.280 4.057 4.340 -0.003 0.000 0.212 372 L C 2.333 178.976 176.870 -0.378 0.000 1.075 372 L CA 1.932 56.569 54.840 -0.338 0.000 0.752 372 L CB -1.310 40.505 42.059 -0.407 0.000 0.891 372 L HN 0.177 nan 8.230 nan 0.000 0.432 373 T N 0.211 114.547 114.554 -0.362 0.000 2.746 373 T HA -0.227 4.121 4.350 -0.003 0.000 0.267 373 T C 1.840 176.220 174.700 -0.533 0.000 1.039 373 T CA 1.904 63.791 62.100 -0.356 0.000 1.142 373 T CB -0.217 68.482 68.868 -0.282 0.000 0.866 373 T HN 0.461 nan 8.240 nan 0.000 0.444 374 M N 0.075 119.260 119.600 -0.692 0.000 2.132 374 M HA -0.009 4.469 4.480 -0.003 0.000 0.263 374 M C 2.098 177.583 176.300 -1.360 0.000 1.065 374 M CA 1.641 56.250 55.300 -1.151 0.000 1.122 374 M CB -0.464 31.521 32.600 -1.025 0.000 1.365 374 M HN 0.029 nan 8.290 nan 0.000 0.411 375 M N 1.272 120.209 119.600 -1.105 0.000 2.175 375 M HA -0.004 4.474 4.480 -0.003 0.000 0.264 375 M C 2.607 178.455 176.300 -0.752 0.000 1.063 375 M CA 1.763 56.386 55.300 -1.128 0.000 1.119 375 M CB -1.589 29.924 32.600 -1.811 0.000 1.377 375 M HN 0.590 nan 8.290 nan 0.000 0.415 376 A N 0.125 122.657 122.820 -0.480 0.000 1.877 376 A HA -0.198 4.120 4.320 -0.003 0.000 0.216 376 A C 2.390 179.883 177.584 -0.153 0.000 1.186 376 A CA 1.915 53.874 52.037 -0.129 0.000 0.620 376 A CB -0.719 18.223 19.000 -0.096 0.000 0.822 376 A HN 0.423 nan 8.150 nan 0.000 0.443 377 R N -1.214 119.098 120.500 -0.314 0.000 2.080 377 R HA -0.198 4.139 4.340 -0.003 0.000 0.236 377 R C 2.157 178.470 176.300 0.021 0.000 1.137 377 R CA 2.143 58.103 56.100 -0.233 0.000 0.943 377 R CB -0.378 29.637 30.300 -0.476 0.000 0.846 377 R HN 0.802 nan 8.270 nan 0.000 0.431 378 W N -0.233 120.980 121.300 -0.145 0.000 2.355 378 W HA -0.167 4.491 4.660 -0.004 0.000 0.309 378 W C 2.356 178.847 176.519 -0.047 0.000 1.206 378 W CA -0.010 57.269 57.345 -0.111 0.000 1.284 378 W CB -0.198 29.172 29.460 -0.150 0.000 1.145 378 W HN 0.168 nan 8.180 nan 0.000 0.502 379 M N 0.971 120.698 119.600 0.211 0.000 2.460 379 M HA -0.135 4.343 4.480 -0.003 0.000 0.263 379 M C 1.634 178.027 176.300 0.155 0.000 1.071 379 M CA 1.407 56.830 55.300 0.206 0.000 1.096 379 M CB -0.126 32.651 32.600 0.295 0.000 1.408 379 M HN -0.056 nan 8.290 nan 0.000 0.463 380 K N 0.091 120.563 120.400 0.119 0.000 2.211 380 K HA -0.070 4.248 4.320 -0.003 0.000 0.203 380 K C -0.329 176.320 176.600 0.081 0.000 1.050 380 K CA 0.650 56.989 56.287 0.086 0.000 0.945 380 K CB 0.136 32.670 32.500 0.057 0.000 0.732 380 K HN 0.300 nan 8.250 nan 0.000 0.451 381 D N -0.175 120.281 120.400 0.094 0.000 2.498 381 D HA 0.148 4.786 4.640 -0.003 0.000 0.247 381 D C -0.732 175.605 176.300 0.061 0.000 1.070 381 D CA -0.288 53.752 54.000 0.068 0.000 0.842 381 D CB 2.031 42.863 40.800 0.053 0.000 1.361 381 D HN -0.183 nan 8.370 nan 0.000 0.484 382 T N 1.614 116.196 114.554 0.046 0.000 2.919 382 T HA 0.133 4.481 4.350 -0.003 0.000 0.302 382 T C 0.097 174.811 174.700 0.023 0.000 1.031 382 T CA -0.399 61.724 62.100 0.039 0.000 1.127 382 T CB 0.610 69.501 68.868 0.039 0.000 0.952 382 T HN 0.141 nan 8.240 nan 0.000 0.540 383 D N 1.807 122.222 120.400 0.026 0.000 2.362 383 D HA 0.206 4.844 4.640 -0.003 0.000 0.242 383 D C 0.709 177.031 176.300 0.037 0.000 1.132 383 D CA -0.089 53.924 54.000 0.023 0.000 0.907 383 D CB 0.748 41.574 40.800 0.044 0.000 1.195 383 D HN 0.575 nan 8.370 nan 0.000 0.429 384 S N -0.030 115.693 115.700 0.037 0.000 2.614 384 S HA 0.041 4.509 4.470 -0.003 0.000 0.265 384 S C 1.232 175.883 174.600 0.085 0.000 1.303 384 S CA -0.464 57.769 58.200 0.055 0.000 1.000 384 S CB 1.120 64.350 63.200 0.051 0.000 0.935 384 S HN 0.550 nan 8.310 nan 0.000 0.551 385 E N 0.668 120.924 120.200 0.094 0.000 2.153 385 E HA -0.226 4.122 4.350 -0.003 0.000 0.194 385 E C 1.251 177.921 176.600 0.117 0.000 0.988 385 E CA 1.369 57.851 56.400 0.137 0.000 0.811 385 E CB -0.422 29.351 29.700 0.120 0.000 0.746 385 E HN 0.749 nan 8.360 nan 0.000 0.466 386 E N 1.401 121.644 120.200 0.071 0.000 2.085 386 E HA -0.192 4.155 4.350 -0.003 0.000 0.194 386 E C 1.927 178.575 176.600 0.080 0.000 0.994 386 E CA 1.770 58.201 56.400 0.052 0.000 0.801 386 E CB -0.091 29.631 29.700 0.036 0.000 0.743 386 E HN 0.467 nan 8.360 nan 0.000 0.453 387 E N -0.010 120.243 120.200 0.089 0.000 2.072 387 E HA -0.123 4.225 4.350 -0.003 0.000 0.191 387 E C 2.072 178.779 176.600 0.179 0.000 0.985 387 E CA 0.899 57.360 56.400 0.100 0.000 0.801 387 E CB -0.109 29.627 29.700 0.060 0.000 0.750 387 E HN 0.272 nan 8.360 nan 0.000 0.452 388 I N 0.757 121.461 120.570 0.224 0.000 2.252 388 I HA -0.243 3.925 4.170 -0.003 0.000 0.245 388 I C 2.461 178.875 176.117 0.494 0.000 1.102 388 I CA 0.818 62.333 61.300 0.359 0.000 1.385 388 I CB -0.264 37.922 38.000 0.310 0.000 1.064 388 I HN 0.022 nan 8.210 nan 0.000 0.414 389 R N 0.969 121.696 120.500 0.377 0.000 2.103 389 R HA -0.208 4.129 4.340 -0.003 0.000 0.242 389 R C 2.092 178.526 176.300 0.225 0.000 1.142 389 R CA 1.611 57.842 56.100 0.218 0.000 0.960 389 R CB -0.532 29.745 30.300 -0.039 0.000 0.858 389 R HN 0.537 nan 8.270 nan 0.000 0.439 390 E N 0.164 120.471 120.200 0.179 0.000 2.072 390 E HA -0.131 4.217 4.350 -0.003 0.000 0.191 390 E C 2.060 178.768 176.600 0.181 0.000 0.985 390 E CA 1.068 57.552 56.400 0.140 0.000 0.801 390 E CB -0.101 29.657 29.700 0.098 0.000 0.750 390 E HN 0.332 nan 8.360 nan 0.000 0.452 391 A N 1.117 124.109 122.820 0.286 0.000 1.883 391 A HA -0.219 4.099 4.320 -0.003 0.000 0.217 391 A C 1.997 179.793 177.584 0.353 0.000 1.186 391 A CA 1.267 53.545 52.037 0.401 0.000 0.624 391 A CB -0.848 18.514 19.000 0.604 0.000 0.822 391 A HN 0.341 nan 8.150 nan 0.000 0.444 392 F N 0.861 120.810 119.950 -0.001 0.000 2.120 392 F HA -0.211 4.313 4.527 -0.003 0.000 0.300 392 F C 2.366 178.090 175.800 -0.126 0.000 1.095 392 F CA 2.055 59.758 58.000 -0.496 0.000 1.249 392 F CB -0.199 38.633 39.000 -0.278 0.000 0.995 392 F HN 0.138 nan 8.300 nan 0.000 0.480 393 R N -0.419 120.078 120.500 -0.005 0.000 2.237 393 R HA -0.074 4.264 4.340 -0.003 0.000 0.219 393 R C 2.055 178.283 176.300 -0.121 0.000 1.080 393 R CA 1.031 57.082 56.100 -0.082 0.000 0.995 393 R CB -0.534 29.773 30.300 0.012 0.000 0.875 393 R HN 0.271 nan 8.270 nan 0.000 0.462 394 V N 0.361 120.208 119.914 -0.111 0.000 2.407 394 V HA -0.227 3.891 4.120 -0.003 0.000 0.248 394 V C 1.681 177.553 176.094 -0.370 0.000 1.055 394 V CA 1.798 63.954 62.300 -0.240 0.000 1.049 394 V CB -0.411 31.228 31.823 -0.307 0.000 0.662 394 V HN 0.162 nan 8.190 nan 0.000 0.455 395 F N -0.443 119.383 119.950 -0.206 0.000 2.220 395 F HA 0.123 4.648 4.527 -0.003 0.000 0.290 395 F C 1.434 177.050 175.800 -0.306 0.000 1.080 395 F CA 0.716 58.587 58.000 -0.214 0.000 1.318 395 F CB -0.187 38.683 39.000 -0.217 0.000 1.063 395 F HN 0.057 nan 8.300 nan 0.000 0.498 396 D N 1.253 121.450 120.400 -0.338 0.000 2.597 396 D HA -0.008 4.629 4.640 -0.003 0.000 0.228 396 D C 1.190 177.382 176.300 -0.180 0.000 1.120 396 D CA 0.219 54.011 54.000 -0.347 0.000 1.083 396 D CB -0.001 40.426 40.800 -0.621 0.000 1.116 396 D HN -0.045 nan 8.370 nan 0.000 0.487 397 K N 1.129 121.445 120.400 -0.139 0.000 2.280 397 K HA -0.120 4.198 4.320 -0.003 0.000 0.202 397 K C 0.930 177.471 176.600 -0.098 0.000 1.047 397 K CA 0.967 57.172 56.287 -0.137 0.000 0.942 397 K CB 0.159 32.540 32.500 -0.198 0.000 0.739 397 K HN 0.509 nan 8.250 nan 0.000 0.457 398 D N -1.934 118.426 120.400 -0.068 0.000 2.392 398 D HA 0.072 4.710 4.640 -0.003 0.000 0.206 398 D C 1.052 177.346 176.300 -0.011 0.000 1.046 398 D CA 0.739 54.717 54.000 -0.036 0.000 0.865 398 D CB 0.199 40.986 40.800 -0.021 0.000 0.969 398 D HN 0.132 nan 8.370 nan 0.000 0.509 399 G N 1.419 110.217 108.800 -0.004 0.000 2.131 399 G HA2 -0.313 3.645 3.960 -0.003 0.000 0.223 399 G HA3 -0.313 3.645 3.960 -0.003 0.000 0.223 399 G C 0.797 175.740 174.900 0.071 0.000 0.990 399 G CA 0.303 45.419 45.100 0.025 0.000 0.671 399 G HN 0.522 nan 8.290 nan 0.000 0.521 400 N N 0.985 119.747 118.700 0.103 0.000 2.521 400 N HA 0.264 5.002 4.740 -0.003 0.000 0.188 400 N C 1.665 177.330 175.510 0.259 0.000 1.146 400 N CA 1.238 54.389 53.050 0.169 0.000 0.893 400 N CB -0.261 38.332 38.487 0.177 0.000 0.975 400 N HN 1.696 nan 8.380 nan 0.000 0.451 401 G N -0.831 108.097 108.800 0.213 0.000 2.141 401 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.231 401 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.231 401 G C -0.720 174.118 174.900 -0.103 0.000 0.984 401 G CA 0.264 45.432 45.100 0.113 0.000 0.660 401 G HN 0.439 nan 8.290 nan 0.000 0.525 402 Y N -0.743 119.722 120.300 0.275 0.000 2.433 402 Y HA 0.603 5.151 4.550 -0.003 0.000 0.337 402 Y C 0.399 176.354 175.900 0.092 0.000 1.026 402 Y CA -1.158 57.076 58.100 0.223 0.000 1.037 402 Y CB 1.417 39.956 38.460 0.132 0.000 1.245 402 Y HN 0.097 nan 8.280 nan 0.000 0.443 403 I N 3.758 124.443 120.570 0.192 0.000 2.301 403 I HA 0.238 4.406 4.170 -0.003 0.000 0.292 403 I C 0.298 176.509 176.117 0.156 0.000 1.046 403 I CA -0.250 61.101 61.300 0.084 0.000 1.282 403 I CB 0.610 38.644 38.000 0.057 0.000 1.409 403 I HN 0.638 nan 8.210 nan 0.000 0.484 404 S N 4.779 120.550 115.700 0.119 0.000 2.645 404 S HA 0.463 4.931 4.470 -0.003 0.000 0.266 404 S C 1.271 175.934 174.600 0.105 0.000 1.258 404 S CA -0.248 58.016 58.200 0.106 0.000 0.990 404 S CB 1.653 64.897 63.200 0.072 0.000 0.967 404 S HN 0.675 nan 8.310 nan 0.000 0.556 405 A N 1.155 124.029 122.820 0.089 0.000 1.902 405 A HA 0.133 4.451 4.320 -0.003 0.000 0.217 405 A C 2.362 179.988 177.584 0.070 0.000 1.181 405 A CA 1.757 53.842 52.037 0.080 0.000 0.623 405 A CB -1.701 17.337 19.000 0.063 0.000 0.818 405 A HN 1.336 nan 8.150 nan 0.000 0.443 406 A N -0.506 122.350 122.820 0.061 0.000 2.019 406 A HA -0.163 4.155 4.320 -0.003 0.000 0.219 406 A C 1.918 179.549 177.584 0.079 0.000 1.164 406 A CA 1.732 53.805 52.037 0.060 0.000 0.644 406 A CB -0.402 18.623 19.000 0.042 0.000 0.805 406 A HN 0.665 nan 8.150 nan 0.000 0.449 407 E N -1.075 119.170 120.200 0.076 0.000 2.086 407 E HA -0.064 4.284 4.350 -0.003 0.000 0.190 407 E C 1.896 178.586 176.600 0.151 0.000 0.975 407 E CA 0.747 57.195 56.400 0.080 0.000 0.813 407 E CB -0.168 29.561 29.700 0.047 0.000 0.768 407 E HN 0.447 nan 8.360 nan 0.000 0.457 408 L N 1.435 122.754 121.223 0.161 0.000 2.046 408 L HA -0.170 4.167 4.340 -0.003 0.000 0.208 408 L C 2.381 179.307 176.870 0.093 0.000 1.077 408 L CA 1.699 56.639 54.840 0.167 0.000 0.747 408 L CB -0.319 41.798 42.059 0.097 0.000 0.896 408 L HN -0.057 nan 8.230 nan 0.000 0.432 409 R N -1.754 118.789 120.500 0.072 0.000 2.091 409 R HA -0.274 4.064 4.340 -0.003 0.000 0.238 409 R C 2.416 178.746 176.300 0.051 0.000 1.136 409 R CA 1.968 58.093 56.100 0.042 0.000 0.959 409 R CB -0.432 29.893 30.300 0.041 0.000 0.856 409 R HN 0.634 nan 8.270 nan 0.000 0.437 410 H N -0.571 118.497 119.070 -0.005 0.000 2.293 410 H HA -0.073 4.481 4.556 -0.004 0.000 0.300 410 H C 1.851 177.155 175.328 -0.040 0.000 1.082 410 H CA 2.254 58.289 56.048 -0.021 0.000 1.308 410 H CB -0.051 29.698 29.762 -0.021 0.000 1.375 410 H HN 0.047 nan 8.280 nan 0.000 0.495 411 V N 0.635 120.629 119.914 0.134 0.000 2.295 411 V HA -0.295 3.823 4.120 -0.003 0.000 0.246 411 V C 2.488 178.548 176.094 -0.057 0.000 1.049 411 V CA 1.905 64.213 62.300 0.014 0.000 1.024 411 V CB -0.464 31.333 31.823 -0.043 0.000 0.648 411 V HN 0.515 nan 8.190 nan 0.000 0.447 412 M N -0.439 119.145 119.600 -0.026 0.000 2.175 412 M HA -0.125 4.353 4.480 -0.003 0.000 0.264 412 M C 2.262 178.512 176.300 -0.084 0.000 1.063 412 M CA 1.795 57.060 55.300 -0.058 0.000 1.119 412 M CB -1.674 30.885 32.600 -0.068 0.000 1.377 412 M HN 0.407 nan 8.290 nan 0.000 0.415 413 T N 1.379 115.874 114.554 -0.098 0.000 2.622 413 T HA -0.127 4.221 4.350 -0.003 0.000 0.266 413 T C 1.633 176.245 174.700 -0.146 0.000 1.047 413 T CA 1.720 63.748 62.100 -0.120 0.000 1.159 413 T CB -0.364 68.420 68.868 -0.140 0.000 0.863 413 T HN 0.307 nan 8.240 nan 0.000 0.422 414 N N 1.193 119.770 118.700 -0.206 0.000 2.289 414 N HA 0.023 4.761 4.740 -0.003 0.000 0.184 414 N C 1.435 176.860 175.510 -0.141 0.000 1.016 414 N CA 0.566 53.499 53.050 -0.195 0.000 0.872 414 N CB -0.511 37.826 38.487 -0.249 0.000 0.973 414 N HN 0.344 nan 8.380 nan 0.000 0.433 415 L N -0.313 120.832 121.223 -0.130 0.000 2.650 415 L HA 0.129 4.467 4.340 -0.003 0.000 0.235 415 L C 0.635 177.437 176.870 -0.114 0.000 1.149 415 L CA 0.028 54.792 54.840 -0.127 0.000 0.887 415 L CB -0.648 41.340 42.059 -0.119 0.000 1.021 415 L HN 0.229 nan 8.230 nan 0.000 0.441 416 G N 0.822 109.561 108.800 -0.101 0.000 2.303 416 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.260 416 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.260 416 G C -0.219 174.638 174.900 -0.071 0.000 1.106 416 G CA -0.342 44.708 45.100 -0.084 0.000 0.900 416 G HN 0.465 nan 8.290 nan 0.000 0.495 417 E N -0.009 120.150 120.200 -0.069 0.000 2.275 417 E HA 0.334 4.682 4.350 -0.003 0.000 0.270 417 E C -0.457 176.111 176.600 -0.053 0.000 0.882 417 E CA -1.031 55.335 56.400 -0.057 0.000 0.758 417 E CB 1.650 31.315 29.700 -0.058 0.000 1.195 417 E HN 0.027 nan 8.360 nan 0.000 0.419 418 K N 3.318 123.692 120.400 -0.042 0.000 2.262 418 K HA 0.456 4.774 4.320 -0.003 0.000 0.282 418 K C -0.555 176.026 176.600 -0.032 0.000 1.066 418 K CA -0.275 55.990 56.287 -0.036 0.000 0.901 418 K CB 0.671 33.153 32.500 -0.030 0.000 1.089 418 K HN 0.474 nan 8.250 nan 0.000 0.476 419 L N 2.212 123.416 121.223 -0.032 0.000 2.408 419 L HA 0.318 4.656 4.340 -0.003 0.000 0.268 419 L C 0.188 177.046 176.870 -0.021 0.000 0.986 419 L CA -0.826 53.996 54.840 -0.029 0.000 0.820 419 L CB 2.337 44.372 42.059 -0.040 0.000 1.303 419 L HN 0.493 nan 8.230 nan 0.000 0.411 420 T N 0.217 114.762 114.554 -0.014 0.000 2.926 420 T HA -0.005 4.343 4.350 -0.003 0.000 0.307 420 T C 0.632 175.328 174.700 -0.005 0.000 1.059 420 T CA -0.341 61.755 62.100 -0.008 0.000 1.122 420 T CB 0.857 69.723 68.868 -0.004 0.000 0.972 420 T HN 0.495 nan 8.240 nan 0.000 0.545 421 D N 1.517 121.916 120.400 -0.000 0.000 2.265 421 D HA -0.068 4.570 4.640 -0.003 0.000 0.208 421 D C 1.823 178.130 176.300 0.010 0.000 0.977 421 D CA 0.907 54.910 54.000 0.006 0.000 0.871 421 D CB 0.046 40.852 40.800 0.009 0.000 0.925 421 D HN 0.508 nan 8.370 nan 0.000 0.485 422 E N 0.487 120.693 120.200 0.009 0.000 2.107 422 E HA -0.082 4.266 4.350 -0.003 0.000 0.191 422 E C 1.854 178.463 176.600 0.015 0.000 0.982 422 E CA 0.635 57.044 56.400 0.014 0.000 0.809 422 E CB -0.084 29.624 29.700 0.012 0.000 0.756 422 E HN 0.419 nan 8.360 nan 0.000 0.459 423 E N -0.073 120.130 120.200 0.005 0.000 2.072 423 E HA -0.125 4.222 4.350 -0.003 0.000 0.191 423 E C 2.052 178.648 176.600 -0.007 0.000 0.985 423 E CA 1.156 57.555 56.400 -0.001 0.000 0.801 423 E CB -0.003 29.689 29.700 -0.013 0.000 0.750 423 E HN 0.061 nan 8.360 nan 0.000 0.452 424 V N 2.036 121.944 119.914 -0.011 0.000 2.343 424 V HA -0.247 3.871 4.120 -0.003 0.000 0.247 424 V C 1.559 177.668 176.094 0.026 0.000 1.051 424 V CA 2.031 64.323 62.300 -0.013 0.000 1.036 424 V CB -0.434 31.385 31.823 -0.006 0.000 0.654 424 V HN 0.180 nan 8.190 nan 0.000 0.451 425 D N -0.445 119.977 120.400 0.036 0.000 2.144 425 D HA -0.108 4.530 4.640 -0.003 0.000 0.200 425 D C 2.241 178.585 176.300 0.074 0.000 0.978 425 D CA 0.780 54.814 54.000 0.056 0.000 0.833 425 D CB -0.179 40.647 40.800 0.043 0.000 0.961 425 D HN 0.364 nan 8.370 nan 0.000 0.470 426 E N -0.247 119.991 120.200 0.064 0.000 2.358 426 E HA -0.006 4.342 4.350 -0.003 0.000 0.195 426 E C 2.031 178.709 176.600 0.129 0.000 1.010 426 E CA 0.157 56.605 56.400 0.079 0.000 0.856 426 E CB -0.053 29.681 29.700 0.057 0.000 0.795 426 E HN 0.422 nan 8.360 nan 0.000 0.504 427 M N 0.063 119.742 119.600 0.132 0.000 2.077 427 M HA -0.133 4.345 4.480 -0.003 0.000 0.261 427 M C 2.075 178.647 176.300 0.452 0.000 1.070 427 M CA 1.107 56.569 55.300 0.270 0.000 1.125 427 M CB -0.180 32.394 32.600 -0.044 0.000 1.339 427 M HN 0.067 nan 8.290 nan 0.000 0.409 428 I N -0.166 120.579 120.570 0.290 0.000 2.151 428 I HA -0.317 3.851 4.170 -0.003 0.000 0.243 428 I C 2.514 178.739 176.117 0.180 0.000 1.080 428 I CA 1.559 63.014 61.300 0.257 0.000 1.339 428 I CB -1.399 36.704 38.000 0.172 0.000 1.039 428 I HN 0.377 nan 8.210 nan 0.000 0.409 429 R N 0.864 121.447 120.500 0.140 0.000 2.105 429 R HA -0.178 4.160 4.340 -0.003 0.000 0.239 429 R C 2.039 178.388 176.300 0.082 0.000 1.135 429 R CA 1.254 57.411 56.100 0.094 0.000 0.967 429 R CB -0.230 30.116 30.300 0.076 0.000 0.861 429 R HN 0.415 nan 8.270 nan 0.000 0.442 430 E N -0.417 119.854 120.200 0.118 0.000 2.106 430 E HA -0.085 4.263 4.350 -0.003 0.000 0.192 430 E C 1.641 178.226 176.600 -0.026 0.000 0.984 430 E CA 1.222 57.667 56.400 0.074 0.000 0.806 430 E CB 0.054 29.844 29.700 0.151 0.000 0.750 430 E HN 0.338 nan 8.360 nan 0.000 0.458 431 A N 0.788 123.580 122.820 -0.048 0.000 2.030 431 A HA -0.062 4.256 4.320 -0.003 0.000 0.215 431 A C 1.065 178.602 177.584 -0.079 0.000 1.164 431 A CA 0.089 52.008 52.037 -0.198 0.000 0.697 431 A CB 0.063 18.835 19.000 -0.381 0.000 0.827 431 A HN -0.016 nan 8.150 nan 0.000 0.457 432 D N 0.762 121.166 120.400 0.006 0.000 2.357 432 D HA 0.132 4.770 4.640 -0.003 0.000 0.265 432 D C 0.864 177.172 176.300 0.013 0.000 1.334 432 D CA 0.049 54.068 54.000 0.033 0.000 0.984 432 D CB -0.079 40.760 40.800 0.065 0.000 1.077 432 D HN 0.403 nan 8.370 nan 0.000 0.514 433 I N 1.837 122.407 120.570 -0.001 0.000 2.830 433 I HA -0.161 4.007 4.170 -0.003 0.000 0.263 433 I C 0.509 176.633 176.117 0.012 0.000 1.230 433 I CA 0.690 61.986 61.300 -0.006 0.000 1.480 433 I CB -0.053 37.934 38.000 -0.023 0.000 1.095 433 I HN 0.321 nan 8.210 nan 0.000 0.455 434 D N -0.554 119.864 120.400 0.029 0.000 2.895 434 D HA 0.180 4.818 4.640 -0.003 0.000 0.350 434 D C 1.044 177.368 176.300 0.039 0.000 1.389 434 D CA -0.407 53.614 54.000 0.034 0.000 0.812 434 D CB -0.135 40.691 40.800 0.043 0.000 1.164 434 D HN 0.089 nan 8.370 nan 0.000 0.455 435 G N 2.046 110.868 108.800 0.036 0.000 2.485 435 G HA2 -0.376 3.581 3.960 -0.003 0.000 0.315 435 G HA3 -0.376 3.581 3.960 -0.003 0.000 0.315 435 G C 0.764 175.686 174.900 0.036 0.000 0.914 435 G CA 1.055 46.176 45.100 0.036 0.000 0.889 435 G HN 0.662 nan 8.290 nan 0.000 0.512 436 D N -0.835 119.594 120.400 0.047 0.000 2.339 436 D HA 0.240 4.878 4.640 -0.003 0.000 0.217 436 D C 1.622 177.945 176.300 0.039 0.000 1.050 436 D CA 0.680 54.701 54.000 0.035 0.000 0.856 436 D CB -0.496 40.324 40.800 0.034 0.000 0.922 436 D HN 1.308 nan 8.370 nan 0.000 0.518 437 G N 0.393 109.228 108.800 0.059 0.000 2.147 437 G HA2 -0.270 3.688 3.960 -0.003 0.000 0.244 437 G HA3 -0.270 3.688 3.960 -0.003 0.000 0.244 437 G C -0.056 174.900 174.900 0.093 0.000 1.005 437 G CA 0.328 45.468 45.100 0.066 0.000 0.713 437 G HN 0.517 nan 8.290 nan 0.000 0.515 438 Q N -1.820 118.058 119.800 0.129 0.000 2.534 438 Q HA 0.591 4.929 4.340 -0.003 0.000 0.290 438 Q C -0.970 175.169 176.000 0.231 0.000 0.991 438 Q CA -0.970 54.949 55.803 0.193 0.000 0.783 438 Q CB 2.899 31.774 28.738 0.230 0.000 1.470 438 Q HN 0.258 nan 8.270 nan 0.000 0.406 439 V N 2.973 123.041 119.914 0.257 0.000 2.357 439 V HA 0.320 4.438 4.120 -0.003 0.000 0.284 439 V C -0.205 176.065 176.094 0.293 0.000 1.018 439 V CA -0.798 61.640 62.300 0.231 0.000 0.841 439 V CB 0.941 32.889 31.823 0.208 0.000 0.991 439 V HN 0.754 nan 8.190 nan 0.000 0.437 440 N N 3.428 122.226 118.700 0.163 0.000 2.491 440 N HA 0.156 4.893 4.740 -0.003 0.000 0.279 440 N C 0.828 176.250 175.510 -0.146 0.000 1.236 440 N CA -0.735 52.279 53.050 -0.060 0.000 0.982 440 N CB 0.549 38.857 38.487 -0.298 0.000 1.194 440 N HN 0.447 nan 8.380 nan 0.000 0.582 441 Y N -0.001 119.889 120.300 -0.683 0.000 2.181 441 Y HA -0.127 4.421 4.550 -0.003 0.000 0.288 441 Y C 1.665 177.371 175.900 -0.324 0.000 1.146 441 Y CA 2.015 59.590 58.100 -0.876 0.000 1.164 441 Y CB -0.138 37.795 38.460 -0.877 0.000 0.982 441 Y HN 0.644 nan 8.280 nan 0.000 0.515 442 E N 0.342 120.377 120.200 -0.275 0.000 2.110 442 E HA -0.172 4.176 4.350 -0.003 0.000 0.193 442 E C 2.050 178.507 176.600 -0.238 0.000 0.988 442 E CA 1.742 57.991 56.400 -0.251 0.000 0.804 442 E CB -0.170 29.467 29.700 -0.105 0.000 0.745 442 E HN 0.635 nan 8.360 nan 0.000 0.458 443 E N -0.536 119.563 120.200 -0.167 0.000 2.072 443 E HA -0.117 4.231 4.350 -0.003 0.000 0.190 443 E C 1.744 178.223 176.600 -0.202 0.000 0.982 443 E CA 0.601 56.912 56.400 -0.148 0.000 0.803 443 E CB -0.190 29.465 29.700 -0.075 0.000 0.755 443 E HN 0.227 nan 8.360 nan 0.000 0.453 444 F N 1.107 120.867 119.950 -0.317 0.000 2.134 444 F HA -0.236 4.289 4.527 -0.003 0.000 0.299 444 F C 2.098 177.685 175.800 -0.355 0.000 1.097 444 F CA 0.987 58.798 58.000 -0.315 0.000 1.264 444 F CB -0.020 38.945 39.000 -0.057 0.000 1.001 444 F HN -0.187 nan 8.300 nan 0.000 0.479 445 V N 0.317 119.994 119.914 -0.395 0.000 2.392 445 V HA -0.323 3.795 4.120 -0.003 0.000 0.249 445 V C 2.286 178.178 176.094 -0.337 0.000 1.059 445 V CA 1.972 64.016 62.300 -0.427 0.000 1.051 445 V CB -0.654 30.859 31.823 -0.516 0.000 0.658 445 V HN 0.403 nan 8.190 nan 0.000 0.455 446 Q N -1.705 117.909 119.800 -0.309 0.000 2.245 446 Q HA -0.013 4.325 4.340 -0.003 0.000 0.201 446 Q C 2.055 177.876 176.000 -0.299 0.000 0.955 446 Q CA 0.982 56.636 55.803 -0.248 0.000 0.870 446 Q CB -0.294 28.324 28.738 -0.199 0.000 0.945 446 Q HN 0.506 nan 8.270 nan 0.000 0.461 447 M N -0.613 118.727 119.600 -0.434 0.000 2.394 447 M HA 0.059 4.537 4.480 -0.003 0.000 0.264 447 M C 1.072 177.082 176.300 -0.483 0.000 1.073 447 M CA 1.120 56.100 55.300 -0.533 0.000 1.111 447 M CB 0.255 32.347 32.600 -0.847 0.000 1.401 447 M HN 0.002 nan 8.290 nan 0.000 0.448 448 M N 0.381 119.678 119.600 -0.506 0.000 2.869 448 M HA 0.218 4.696 4.480 -0.003 0.000 0.353 448 M C -0.213 175.965 176.300 -0.203 0.000 1.224 448 M CA -0.156 54.922 55.300 -0.371 0.000 0.917 448 M CB -0.277 32.026 32.600 -0.495 0.000 1.322 448 M HN 0.173 nan 8.290 nan 0.000 0.516 449 T N 0.000 114.454 114.554 -0.167 0.000 3.816 449 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 449 T CA 0.000 62.048 62.100 -0.086 0.000 1.349 449 T CB 0.000 68.815 68.868 -0.088 0.000 0.612 449 T HN 0.000 nan 8.240 nan 0.000 0.658