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 3evu_1_A DATA FIRST_RESID 39 DATA SEQUENCE SSRRKWNKTG HAVRAIGRLS SLENVYIMAD KQKNGIKANF KIRHNIEDGG DATA SEQUENCE VQLAYHYQQN TPIGDGPVLL PDNHYLSTQS KLSKDPNEKR DHMVLLEFVT DATA SEQUENCE AAGITLGMXX XXXXXXXXXX XSKGEELFTG VVPILVELDG DVNGHKFSVS DATA SEQUENCE GEGEGDATYG KLTLKFICTT GKLPVPWPTL VTTLXXXVQC FSRYPDHMKQ DATA SEQUENCE HDFFKSAMPE GYIQERTIFF KDDGNYKTRA EVKFEGDTLV NRIELKGIDF DATA SEQUENCE KEDGNILGHK LEYNTXXXLT EEQIAEFKEA FSLFDKDGDG TITTKELGTV DATA SEQUENCE MRSLGQNPTE AELQDMINEV DADGNGTIDF PEFLTMMARK MKDTDSEEEI DATA SEQUENCE REAFRVFDKD GNGYISAAEL RHVMTNLGEK LTDEEVDEMI READIDGDGQ DATA SEQUENCE VNYEEFVQMM TA 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 0.000 174.612 174.600 0.020 0.000 1.055 39 S CA 0.000 58.212 58.200 0.019 0.000 1.107 39 S CB 0.000 63.203 63.200 0.005 0.000 0.593 40 S N 1.651 117.374 115.700 0.039 0.000 2.368 40 S HA -0.050 4.405 4.470 -0.024 0.000 0.225 40 S C 1.788 176.477 174.600 0.149 0.000 1.030 40 S CA 1.283 59.517 58.200 0.056 0.000 0.999 40 S CB -0.321 62.941 63.200 0.104 0.000 0.844 40 S HN 0.535 nan 8.310 nan 0.000 0.459 41 R N 0.868 121.470 120.500 0.170 0.000 2.096 41 R HA -0.056 4.270 4.340 -0.024 0.000 0.235 41 R C 2.417 178.797 176.300 0.134 0.000 1.127 41 R CA 1.286 57.503 56.100 0.195 0.000 0.968 41 R CB -0.116 30.250 30.300 0.109 0.000 0.861 41 R HN 0.127 nan 8.270 nan 0.000 0.440 42 R N 0.949 121.491 120.500 0.070 0.000 2.096 42 R HA -0.085 4.240 4.340 -0.024 0.000 0.235 42 R C 1.950 178.253 176.300 0.005 0.000 1.127 42 R CA 1.763 57.883 56.100 0.033 0.000 0.968 42 R CB -0.002 30.309 30.300 0.020 0.000 0.861 42 R HN 0.158 nan 8.270 nan 0.000 0.440 43 K N -1.412 118.977 120.400 -0.019 0.000 2.057 43 K HA -0.161 4.144 4.320 -0.024 0.000 0.207 43 K C 1.987 178.523 176.600 -0.107 0.000 1.049 43 K CA 1.768 57.995 56.287 -0.100 0.000 0.931 43 K CB -0.259 32.133 32.500 -0.181 0.000 0.714 43 K HN 0.242 nan 8.250 nan 0.000 0.440 44 W N 1.870 123.130 121.300 -0.067 0.000 2.355 44 W HA -0.184 4.461 4.660 -0.024 0.000 0.309 44 W C 2.058 178.490 176.519 -0.145 0.000 1.206 44 W CA 0.694 57.991 57.345 -0.081 0.000 1.284 44 W CB -0.289 29.135 29.460 -0.060 0.000 1.145 44 W HN 0.129 nan 8.180 nan 0.000 0.502 45 N N 0.625 119.359 118.700 0.057 0.000 2.058 45 N HA -0.196 4.530 4.740 -0.024 0.000 0.191 45 N C 1.618 176.807 175.510 -0.534 0.000 1.037 45 N CA 2.132 55.030 53.050 -0.255 0.000 0.848 45 N CB -0.975 37.409 38.487 -0.171 0.000 1.021 45 N HN 0.318 nan 8.380 nan 0.000 0.422 46 K N 0.109 120.367 120.400 -0.237 0.000 2.057 46 K HA -0.025 4.280 4.320 -0.024 0.000 0.207 46 K C 1.680 178.227 176.600 -0.088 0.000 1.049 46 K CA 1.625 57.834 56.287 -0.129 0.000 0.931 46 K CB -0.516 31.965 32.500 -0.032 0.000 0.714 46 K HN -0.048 nan 8.250 nan 0.000 0.440 47 T N 0.583 115.090 114.554 -0.079 0.000 2.777 47 T HA -0.036 4.299 4.350 -0.024 0.000 0.266 47 T C 2.015 176.718 174.700 0.005 0.000 1.040 47 T CA 1.344 63.422 62.100 -0.037 0.000 1.141 47 T CB -0.617 68.210 68.868 -0.070 0.000 0.868 47 T HN 0.588 nan 8.240 nan 0.000 0.444 48 G N 0.773 109.576 108.800 0.005 0.000 2.442 48 G HA2 -0.245 3.700 3.960 -0.024 0.000 0.219 48 G HA3 -0.245 3.700 3.960 -0.024 0.000 0.219 48 G C 1.192 176.143 174.900 0.085 0.000 1.141 48 G CA 0.825 45.952 45.100 0.044 0.000 0.763 48 G HN 0.622 nan 8.290 nan 0.000 0.554 49 H N 0.438 119.541 119.070 0.054 0.000 2.353 49 H HA 0.049 4.590 4.556 -0.024 0.000 0.300 49 H C 2.972 178.316 175.328 0.026 0.000 1.090 49 H CA 0.656 56.725 56.048 0.035 0.000 1.327 49 H CB 0.096 29.875 29.762 0.029 0.000 1.383 49 H HN 0.444 nan 8.280 nan 0.000 0.508 50 A N 0.679 123.581 122.820 0.137 0.000 1.902 50 A HA -0.126 4.180 4.320 -0.024 0.000 0.217 50 A C 2.598 180.219 177.584 0.061 0.000 1.181 50 A CA 1.452 53.536 52.037 0.078 0.000 0.623 50 A CB -0.741 18.287 19.000 0.047 0.000 0.818 50 A HN 0.211 nan 8.150 nan 0.000 0.443 51 V N 0.083 120.034 119.914 0.061 0.000 2.358 51 V HA -0.253 3.853 4.120 -0.024 0.000 0.246 51 V C 2.621 178.748 176.094 0.054 0.000 1.047 51 V CA 2.192 64.523 62.300 0.052 0.000 1.035 51 V CB -0.806 31.050 31.823 0.055 0.000 0.658 51 V HN 0.526 nan 8.190 nan 0.000 0.452 52 R N 0.124 120.667 120.500 0.072 0.000 2.115 52 R HA -0.069 4.257 4.340 -0.024 0.000 0.230 52 R C 2.428 178.755 176.300 0.045 0.000 1.111 52 R CA 1.289 57.426 56.100 0.062 0.000 0.976 52 R CB -0.553 29.796 30.300 0.081 0.000 0.870 52 R HN 0.533 nan 8.270 nan 0.000 0.445 53 A N 1.498 124.347 122.820 0.048 0.000 1.902 53 A HA -0.158 4.147 4.320 -0.024 0.000 0.217 53 A C 2.143 179.739 177.584 0.020 0.000 1.181 53 A CA 1.257 53.311 52.037 0.029 0.000 0.623 53 A CB -0.484 18.535 19.000 0.031 0.000 0.818 53 A HN 0.177 nan 8.150 nan 0.000 0.443 54 I N -0.279 120.305 120.570 0.023 0.000 2.264 54 I HA -0.227 3.929 4.170 -0.024 0.000 0.248 54 I C 2.642 178.768 176.117 0.014 0.000 1.111 54 I CA 1.165 62.474 61.300 0.015 0.000 1.382 54 I CB -0.492 37.517 38.000 0.016 0.000 1.060 54 I HN 0.408 nan 8.210 nan 0.000 0.418 55 G N 0.396 109.208 108.800 0.019 0.000 2.408 55 G HA2 -0.188 3.757 3.960 -0.024 0.000 0.217 55 G HA3 -0.188 3.757 3.960 -0.024 0.000 0.217 55 G C 1.816 176.723 174.900 0.011 0.000 1.150 55 G CA 0.289 45.399 45.100 0.017 0.000 0.776 55 G HN 0.279 nan 8.290 nan 0.000 0.542 56 R N -0.321 120.184 120.500 0.010 0.000 2.092 56 R HA 0.126 4.451 4.340 -0.024 0.000 0.231 56 R C 2.569 178.868 176.300 -0.002 0.000 1.119 56 R CA 0.651 56.753 56.100 0.002 0.000 0.970 56 R CB -0.393 29.907 30.300 0.000 0.000 0.864 56 R HN 0.322 nan 8.270 nan 0.000 0.440 57 L N 0.488 121.710 121.223 -0.001 0.000 2.141 57 L HA -0.107 4.218 4.340 -0.024 0.000 0.209 57 L C 2.015 178.880 176.870 -0.009 0.000 1.094 57 L CA 1.300 56.136 54.840 -0.007 0.000 0.763 57 L CB -0.196 41.860 42.059 -0.006 0.000 0.908 57 L HN 0.225 nan 8.230 nan 0.000 0.437 58 S N -2.377 113.321 115.700 -0.004 0.000 2.572 58 S HA 0.045 4.500 4.470 -0.024 0.000 0.228 58 S C 1.151 175.753 174.600 0.004 0.000 0.963 58 S CA 0.037 58.235 58.200 -0.003 0.000 0.939 58 S CB 0.036 63.236 63.200 0.001 0.000 0.804 58 S HN 0.334 nan 8.310 nan 0.000 0.480 59 S N 1.247 116.948 115.700 0.002 0.000 2.537 59 S HA 0.433 4.888 4.470 -0.024 0.000 0.246 59 S C 0.165 174.764 174.600 -0.002 0.000 1.036 59 S CA -0.757 57.444 58.200 0.001 0.000 1.041 59 S CB -0.619 62.579 63.200 -0.003 0.000 0.799 59 S HN 0.478 nan 8.310 nan 0.000 0.456 60 L N 1.546 122.775 121.223 0.010 0.000 2.416 60 L HA 0.308 4.633 4.340 -0.024 0.000 0.272 60 L C 1.063 177.955 176.870 0.036 0.000 1.161 60 L CA 0.061 54.911 54.840 0.018 0.000 0.845 60 L CB 0.481 42.568 42.059 0.047 0.000 1.119 60 L HN 0.390 nan 8.230 nan 0.000 0.464 61 E N 0.991 121.187 120.200 -0.006 0.000 2.538 61 E HA 0.090 4.425 4.350 -0.024 0.000 0.207 61 E C -0.332 176.224 176.600 -0.072 0.000 1.002 61 E CA -0.369 56.025 56.400 -0.011 0.000 0.952 61 E CB 0.429 30.102 29.700 -0.045 0.000 1.031 61 E HN 0.571 nan 8.360 nan 0.000 0.476 62 N N 1.172 119.785 118.700 -0.145 0.000 2.395 62 N HA -0.020 4.706 4.740 -0.024 0.000 0.246 62 N C -0.282 174.951 175.510 -0.462 0.000 1.246 62 N CA 0.283 53.106 53.050 -0.377 0.000 0.879 62 N CB 0.977 39.045 38.487 -0.697 0.000 1.098 62 N HN -0.140 nan 8.380 nan 0.000 0.444 63 V N 3.199 122.790 119.914 -0.539 0.000 2.389 63 V HA 0.086 4.192 4.120 -0.024 0.000 0.264 63 V C -0.480 175.398 176.094 -0.361 0.000 1.049 63 V CA -0.274 61.710 62.300 -0.527 0.000 0.932 63 V CB -0.885 30.539 31.823 -0.666 0.000 1.011 63 V HN 0.408 nan 8.190 nan 0.000 0.475 64 Y N 5.415 125.732 120.300 0.028 0.000 2.367 64 Y HA 0.558 5.094 4.550 -0.024 0.000 0.342 64 Y C 0.350 176.248 175.900 -0.002 0.000 0.979 64 Y CA -0.389 57.728 58.100 0.029 0.000 1.161 64 Y CB 0.946 39.424 38.460 0.030 0.000 1.155 64 Y HN 0.458 nan 8.280 nan 0.000 0.503 65 I N 5.776 126.337 120.570 -0.015 0.000 2.441 65 I HA 0.495 4.650 4.170 -0.024 0.000 0.295 65 I C -0.229 175.839 176.117 -0.082 0.000 0.994 65 I CA -0.844 60.392 61.300 -0.106 0.000 1.144 65 I CB 1.441 39.239 38.000 -0.337 0.000 1.314 65 I HN 0.587 nan 8.210 nan 0.000 0.445 66 M N 4.333 123.917 119.600 -0.026 0.000 2.619 66 M HA 0.828 5.294 4.480 -0.024 0.000 0.297 66 M C -0.944 175.341 176.300 -0.026 0.000 1.229 66 M CA -0.801 54.501 55.300 0.003 0.000 0.860 66 M CB 2.077 34.692 32.600 0.026 0.000 1.741 66 M HN 0.483 nan 8.290 nan 0.000 0.462 67 A N 0.952 123.768 122.820 -0.007 0.000 2.445 67 A HA 0.336 4.642 4.320 -0.024 0.000 0.242 67 A C -0.632 176.922 177.584 -0.051 0.000 1.075 67 A CA 0.024 52.036 52.037 -0.042 0.000 0.777 67 A CB 0.036 19.037 19.000 0.001 0.000 1.013 67 A HN 0.828 nan 8.150 nan 0.000 0.493 68 D N 0.971 121.319 120.400 -0.087 0.000 2.456 68 D HA 0.278 4.903 4.640 -0.024 0.000 0.287 68 D C 0.749 177.021 176.300 -0.046 0.000 1.186 68 D CA -0.268 53.695 54.000 -0.061 0.000 0.916 68 D CB 0.337 41.089 40.800 -0.080 0.000 1.029 68 D HN 0.516 nan 8.370 nan 0.000 0.498 69 K N 0.481 120.868 120.400 -0.021 0.000 2.147 69 K HA -0.110 4.195 4.320 -0.024 0.000 0.205 69 K C 1.708 178.308 176.600 -0.000 0.000 1.049 69 K CA 0.823 57.105 56.287 -0.007 0.000 0.936 69 K CB 0.312 32.814 32.500 0.004 0.000 0.722 69 K HN 0.309 nan 8.250 nan 0.000 0.446 70 Q N 0.893 120.692 119.800 -0.001 0.000 2.170 70 Q HA -0.119 4.207 4.340 -0.024 0.000 0.203 70 Q C 1.026 177.031 176.000 0.008 0.000 0.976 70 Q CA 1.417 57.223 55.803 0.005 0.000 0.858 70 Q CB 0.054 28.795 28.738 0.005 0.000 0.907 70 Q HN 0.312 nan 8.270 nan 0.000 0.433 71 K N 0.365 120.765 120.400 0.001 0.000 2.399 71 K HA 0.071 4.376 4.320 -0.024 0.000 0.204 71 K C -0.025 176.586 176.600 0.018 0.000 1.023 71 K CA -0.189 56.103 56.287 0.010 0.000 1.127 71 K CB 0.326 32.827 32.500 0.003 0.000 0.856 71 K HN 0.015 nan 8.250 nan 0.000 0.514 72 N N 0.690 119.399 118.700 0.016 0.000 2.721 72 N HA -0.186 4.540 4.740 -0.024 0.000 0.249 72 N C -0.463 175.079 175.510 0.054 0.000 1.072 72 N CA 1.088 54.165 53.050 0.045 0.000 0.710 72 N CB -0.941 37.590 38.487 0.073 0.000 0.993 72 N HN 0.504 nan 8.380 nan 0.000 0.547 73 G N -1.199 107.545 108.800 -0.093 0.000 2.933 73 G HA2 0.702 4.648 3.960 -0.024 0.000 0.203 73 G HA3 0.702 4.648 3.960 -0.024 0.000 0.203 73 G C -0.709 173.867 174.900 -0.540 0.000 1.170 73 G CA -0.222 44.628 45.100 -0.416 0.000 0.880 73 G HN 0.633 nan 8.290 nan 0.000 0.573 74 I N -2.747 117.425 120.570 -0.663 0.000 3.074 74 I HA 0.826 4.982 4.170 -0.024 0.000 0.310 74 I C -1.307 174.666 176.117 -0.239 0.000 1.153 74 I CA -1.162 59.865 61.300 -0.455 0.000 0.993 74 I CB 2.612 40.245 38.000 -0.611 0.000 1.237 74 I HN 0.330 nan 8.210 nan 0.000 0.443 75 K N 1.925 122.257 120.400 -0.114 0.000 2.395 75 K HA 0.921 5.226 4.320 -0.024 0.000 0.247 75 K C -1.261 175.367 176.600 0.046 0.000 0.973 75 K CA -0.963 55.320 56.287 -0.006 0.000 0.828 75 K CB 2.552 35.070 32.500 0.029 0.000 1.272 75 K HN 0.883 nan 8.250 nan 0.000 0.439 76 A N 1.604 124.501 122.820 0.128 0.000 2.587 76 A HA 0.570 4.875 4.320 -0.024 0.000 0.293 76 A C -1.775 175.947 177.584 0.230 0.000 1.087 76 A CA -0.907 51.245 52.037 0.191 0.000 0.692 76 A CB 1.361 20.506 19.000 0.241 0.000 1.291 76 A HN 0.872 nan 8.150 nan 0.000 0.407 77 N N -0.265 118.591 118.700 0.260 0.000 2.277 77 N HA 0.811 5.536 4.740 -0.024 0.000 0.286 77 N C -0.994 174.716 175.510 0.333 0.000 1.140 77 N CA -0.338 52.779 53.050 0.113 0.000 0.799 77 N CB 2.346 40.794 38.487 -0.065 0.000 1.596 77 N HN 1.086 nan 8.380 nan 0.000 0.473 78 F N -1.991 117.935 119.950 -0.040 0.000 2.807 78 F HA 0.600 5.112 4.527 -0.025 0.000 0.316 78 F C -1.749 174.030 175.800 -0.034 0.000 1.162 78 F CA -1.135 56.865 58.000 -0.001 0.000 0.910 78 F CB 1.309 40.282 39.000 -0.045 0.000 1.314 78 F HN 0.274 nan 8.300 nan 0.000 0.454 79 K N 1.863 122.328 120.400 0.109 0.000 2.316 79 K HA 0.701 5.007 4.320 -0.024 0.000 0.251 79 K C -1.534 175.024 176.600 -0.069 0.000 0.934 79 K CA -0.843 55.401 56.287 -0.072 0.000 0.802 79 K CB 2.489 34.938 32.500 -0.086 0.000 1.171 79 K HN 0.449 nan 8.250 nan 0.000 0.426 80 I N 2.536 122.994 120.570 -0.186 0.000 2.474 80 I HA 0.345 4.500 4.170 -0.024 0.000 0.294 80 I C -0.272 175.647 176.117 -0.330 0.000 1.005 80 I CA -0.780 60.378 61.300 -0.236 0.000 1.113 80 I CB 1.737 39.566 38.000 -0.284 0.000 1.289 80 I HN 0.512 nan 8.210 nan 0.000 0.436 81 R N 5.219 125.559 120.500 -0.266 0.000 2.247 81 R HA 0.360 4.685 4.340 -0.024 0.000 0.329 81 R C -0.705 175.497 176.300 -0.162 0.000 1.014 81 R CA -0.678 55.309 56.100 -0.188 0.000 0.907 81 R CB 0.762 31.006 30.300 -0.094 0.000 1.146 81 R HN 0.450 nan 8.270 nan 0.000 0.499 82 H N 2.228 121.319 119.070 0.036 0.000 2.604 82 H HA 0.147 4.688 4.556 -0.025 0.000 0.306 82 H C 0.027 175.381 175.328 0.043 0.000 1.075 82 H CA -0.545 55.537 56.048 0.056 0.000 1.357 82 H CB 0.765 30.586 29.762 0.100 0.000 1.426 82 H HN 0.324 nan 8.280 nan 0.000 0.470 83 N N 3.302 122.093 118.700 0.151 0.000 2.483 83 N HA 0.052 4.777 4.740 -0.024 0.000 0.264 83 N C 0.367 175.933 175.510 0.094 0.000 1.197 83 N CA 0.103 53.211 53.050 0.097 0.000 0.927 83 N CB 0.980 39.509 38.487 0.070 0.000 1.065 83 N HN 0.477 nan 8.380 nan 0.000 0.461 84 I N 1.656 122.270 120.570 0.073 0.000 2.396 84 I HA 0.059 4.215 4.170 -0.024 0.000 0.292 84 I C 0.854 177.000 176.117 0.049 0.000 0.999 84 I CA -0.711 60.624 61.300 0.059 0.000 1.310 84 I CB 0.794 38.825 38.000 0.051 0.000 1.404 84 I HN 0.167 nan 8.210 nan 0.000 0.496 85 E N 5.598 125.826 120.200 0.046 0.000 2.465 85 E HA -0.080 4.255 4.350 -0.024 0.000 0.260 85 E C -0.174 176.445 176.600 0.032 0.000 0.980 85 E CA 0.658 57.083 56.400 0.041 0.000 0.927 85 E CB 0.267 29.991 29.700 0.040 0.000 0.934 85 E HN 0.555 nan 8.360 nan 0.000 0.459 86 D N 1.072 121.490 120.400 0.029 0.000 3.070 86 D HA -0.151 4.475 4.640 -0.024 0.000 0.210 86 D C 0.407 176.720 176.300 0.023 0.000 1.103 86 D CA 1.631 55.645 54.000 0.023 0.000 0.980 86 D CB -1.367 39.444 40.800 0.020 0.000 1.100 86 D HN 0.841 nan 8.370 nan 0.000 0.423 87 G N -1.369 107.447 108.800 0.027 0.000 2.697 87 G HA2 0.543 4.488 3.960 -0.024 0.000 0.684 87 G HA3 0.543 4.488 3.960 -0.024 0.000 0.684 87 G C 0.113 175.031 174.900 0.030 0.000 1.274 87 G CA 0.351 45.467 45.100 0.026 0.000 0.806 87 G HN 1.360 nan 8.290 nan 0.000 0.644 88 G N -1.536 107.283 108.800 0.031 0.000 2.555 88 G HA2 0.551 4.496 3.960 -0.024 0.000 0.686 88 G HA3 0.551 4.496 3.960 -0.024 0.000 0.686 88 G C -0.227 174.699 174.900 0.044 0.000 1.275 88 G CA 0.333 45.454 45.100 0.035 0.000 0.871 88 G HN 2.531 nan 8.290 nan 0.000 0.603 89 V N -2.982 116.960 119.914 0.046 0.000 2.735 89 V HA 0.880 4.985 4.120 -0.024 0.000 0.310 89 V C -0.241 175.894 176.094 0.069 0.000 1.061 89 V CA -0.869 61.464 62.300 0.054 0.000 0.913 89 V CB 1.829 33.669 31.823 0.030 0.000 1.005 89 V HN 1.360 nan 8.190 nan 0.000 0.428 90 Q N 3.223 123.089 119.800 0.109 0.000 2.368 90 Q HA 0.602 4.927 4.340 -0.024 0.000 0.256 90 Q C -1.240 174.831 176.000 0.119 0.000 0.980 90 Q CA -0.342 55.548 55.803 0.144 0.000 0.887 90 Q CB 1.275 30.137 28.738 0.206 0.000 1.221 90 Q HN 0.792 nan 8.270 nan 0.000 0.458 91 L N 2.833 124.067 121.223 0.019 0.000 2.397 91 L HA 0.653 4.978 4.340 -0.024 0.000 0.271 91 L C -0.175 176.565 176.870 -0.216 0.000 1.148 91 L CA 0.083 54.806 54.840 -0.194 0.000 0.825 91 L CB 1.208 43.047 42.059 -0.367 0.000 1.117 91 L HN 0.784 nan 8.230 nan 0.000 0.456 92 A N 3.542 126.132 122.820 -0.384 0.000 2.410 92 A HA 0.566 4.871 4.320 -0.024 0.000 0.289 92 A C -1.427 175.914 177.584 -0.405 0.000 1.200 92 A CA -0.463 51.298 52.037 -0.460 0.000 0.751 92 A CB 0.030 18.797 19.000 -0.388 0.000 1.161 92 A HN 0.482 nan 8.150 nan 0.000 0.459 93 Y N 1.830 122.041 120.300 -0.148 0.000 2.404 93 Y HA 0.396 4.931 4.550 -0.024 0.000 0.344 93 Y C 0.473 176.254 175.900 -0.198 0.000 0.995 93 Y CA 0.359 58.400 58.100 -0.099 0.000 1.201 93 Y CB 0.578 39.056 38.460 0.029 0.000 1.151 93 Y HN 0.690 nan 8.280 nan 0.000 0.517 94 H N 2.466 121.254 119.070 -0.470 0.000 2.467 94 H HA 0.406 4.947 4.556 -0.025 0.000 0.326 94 H C -1.332 173.610 175.328 -0.643 0.000 1.094 94 H CA -0.824 54.844 56.048 -0.632 0.000 1.253 94 H CB 0.599 29.492 29.762 -1.448 0.000 1.439 94 H HN 0.516 nan 8.280 nan 0.000 0.479 95 Y N 1.171 121.446 120.300 -0.042 0.000 2.391 95 Y HA 0.355 4.890 4.550 -0.024 0.000 0.341 95 Y C -0.089 175.851 175.900 0.066 0.000 0.965 95 Y CA -0.719 57.409 58.100 0.046 0.000 1.067 95 Y CB 1.928 40.451 38.460 0.104 0.000 1.199 95 Y HN 0.538 nan 8.280 nan 0.000 0.450 96 Q N 3.374 123.317 119.800 0.239 0.000 2.389 96 Q HA 0.548 4.874 4.340 -0.024 0.000 0.277 96 Q C -1.806 174.293 176.000 0.164 0.000 1.082 96 Q CA -0.939 54.993 55.803 0.216 0.000 0.810 96 Q CB 2.624 31.536 28.738 0.289 0.000 1.374 96 Q HN 0.800 nan 8.270 nan 0.000 0.422 97 Q N 1.841 121.721 119.800 0.133 0.000 2.345 97 Q HA 0.600 4.926 4.340 -0.024 0.000 0.275 97 Q C -1.653 174.387 176.000 0.067 0.000 1.063 97 Q CA -0.963 54.882 55.803 0.069 0.000 0.819 97 Q CB 1.863 30.637 28.738 0.060 0.000 1.356 97 Q HN 0.532 nan 8.270 nan 0.000 0.418 98 N N 0.996 119.675 118.700 -0.034 0.000 2.258 98 N HA 0.657 5.382 4.740 -0.024 0.000 0.299 98 N C -1.579 173.905 175.510 -0.043 0.000 1.047 98 N CA -0.386 52.659 53.050 -0.008 0.000 0.814 98 N CB 2.423 40.827 38.487 -0.138 0.000 1.413 98 N HN 0.771 nan 8.380 nan 0.000 0.478 99 T N -1.899 112.756 114.554 0.168 0.000 2.909 99 T HA 0.635 4.970 4.350 -0.024 0.000 0.299 99 T C -3.099 171.810 174.700 0.349 0.000 1.073 99 T CA -2.206 60.017 62.100 0.205 0.000 0.999 99 T CB 2.053 70.995 68.868 0.123 0.000 1.098 99 T HN 0.064 nan 8.240 nan 0.000 0.477 100 P HA 0.357 nan 4.420 nan 0.000 0.271 100 P C 0.611 178.022 177.300 0.186 0.000 1.218 100 P CA -0.505 62.760 63.100 0.274 0.000 0.780 100 P CB 0.636 32.451 31.700 0.190 0.000 0.901 101 I N 0.388 121.051 120.570 0.156 0.000 2.480 101 I HA 0.028 4.183 4.170 -0.024 0.000 0.251 101 I C 1.552 177.715 176.117 0.077 0.000 1.124 101 I CA 0.963 62.327 61.300 0.105 0.000 1.444 101 I CB -0.475 37.576 38.000 0.084 0.000 1.098 101 I HN 0.430 nan 8.210 nan 0.000 0.428 102 G N -0.301 108.541 108.800 0.069 0.000 2.537 102 G HA2 0.115 4.061 3.960 -0.024 0.000 0.297 102 G HA3 0.115 4.061 3.960 -0.024 0.000 0.297 102 G C -0.106 174.822 174.900 0.046 0.000 1.310 102 G CA -0.225 44.904 45.100 0.049 0.000 1.027 102 G HN 0.041 nan 8.290 nan 0.000 0.505 103 D N -0.689 119.730 120.400 0.033 0.000 2.379 103 D HA 0.123 4.748 4.640 -0.024 0.000 0.208 103 D C 1.554 177.868 176.300 0.023 0.000 1.065 103 D CA 0.168 54.187 54.000 0.030 0.000 0.848 103 D CB 0.463 41.277 40.800 0.024 0.000 0.949 103 D HN 0.400 nan 8.370 nan 0.000 0.509 104 G N 2.223 111.032 108.800 0.016 0.000 2.606 104 G HA2 0.317 4.262 3.960 -0.024 0.000 0.252 104 G HA3 0.317 4.262 3.960 -0.024 0.000 0.252 104 G C -2.041 172.863 174.900 0.006 0.000 1.206 104 G CA -0.686 44.418 45.100 0.006 0.000 0.861 104 G HN -0.055 nan 8.290 nan 0.000 0.561 105 P HA 0.251 nan 4.420 nan 0.000 0.268 105 P C -0.078 177.213 177.300 -0.016 0.000 1.205 105 P CA -0.061 63.038 63.100 -0.001 0.000 0.771 105 P CB 1.234 32.929 31.700 -0.008 0.000 0.858 106 V N 0.161 120.072 119.914 -0.004 0.000 3.126 106 V HA 0.547 4.653 4.120 -0.024 0.000 0.314 106 V C -0.295 175.794 176.094 -0.009 0.000 1.138 106 V CA -1.354 60.926 62.300 -0.033 0.000 1.034 106 V CB 1.580 33.390 31.823 -0.021 0.000 1.075 106 V HN 0.277 nan 8.190 nan 0.000 0.442 107 L N 2.097 123.298 121.223 -0.037 0.000 2.276 107 L HA 0.519 4.845 4.340 -0.024 0.000 0.286 107 L C -0.674 176.243 176.870 0.077 0.000 1.061 107 L CA -0.251 54.575 54.840 -0.024 0.000 0.807 107 L CB 1.042 43.038 42.059 -0.105 0.000 1.177 107 L HN 0.490 nan 8.230 nan 0.000 0.429 108 L N 5.967 127.219 121.223 0.048 0.000 2.280 108 L HA 0.507 4.832 4.340 -0.024 0.000 0.287 108 L C -2.041 174.871 176.870 0.071 0.000 1.023 108 L CA -1.788 53.087 54.840 0.059 0.000 0.819 108 L CB 1.262 43.343 42.059 0.037 0.000 1.212 108 L HN 0.407 nan 8.230 nan 0.000 0.420 109 P HA 0.248 nan 4.420 nan 0.000 0.281 109 P C -1.011 176.470 177.300 0.300 0.000 1.249 109 P CA -0.597 62.691 63.100 0.312 0.000 0.810 109 P CB 1.183 33.104 31.700 0.369 0.000 1.008 110 D N 0.779 121.411 120.400 0.385 0.000 2.360 110 D HA 0.087 4.712 4.640 -0.024 0.000 0.242 110 D C 0.289 176.697 176.300 0.179 0.000 1.184 110 D CA 0.218 54.319 54.000 0.169 0.000 0.930 110 D CB 0.091 40.926 40.800 0.059 0.000 1.161 110 D HN 0.249 nan 8.370 nan 0.000 0.447 111 N N 1.583 120.360 118.700 0.128 0.000 2.412 111 N HA 0.053 4.779 4.740 -0.024 0.000 0.258 111 N C 0.143 175.768 175.510 0.192 0.000 1.236 111 N CA 0.547 53.677 53.050 0.134 0.000 0.882 111 N CB 0.198 38.746 38.487 0.102 0.000 1.066 111 N HN 0.459 nan 8.380 nan 0.000 0.465 112 H N -0.757 118.358 119.070 0.075 0.000 2.917 112 H HA 0.410 4.951 4.556 -0.025 0.000 0.269 112 H C -1.336 174.060 175.328 0.114 0.000 1.488 112 H CA -0.846 55.223 56.048 0.035 0.000 1.173 112 H CB 0.701 30.395 29.762 -0.114 0.000 1.868 112 H HN 0.520 nan 8.280 nan 0.000 0.600 113 Y N -0.458 119.799 120.300 -0.073 0.000 2.615 113 Y HA 0.703 5.238 4.550 -0.025 0.000 0.341 113 Y C -1.824 173.956 175.900 -0.200 0.000 1.089 113 Y CA -1.437 56.491 58.100 -0.287 0.000 1.049 113 Y CB 1.494 39.624 38.460 -0.550 0.000 1.296 113 Y HN 0.532 nan 8.280 nan 0.000 0.470 114 L N 2.523 123.686 121.223 -0.100 0.000 2.329 114 L HA 0.615 4.940 4.340 -0.024 0.000 0.279 114 L C -0.242 176.587 176.870 -0.069 0.000 1.014 114 L CA -0.978 53.778 54.840 -0.139 0.000 0.814 114 L CB 2.051 44.013 42.059 -0.161 0.000 1.257 114 L HN 0.812 nan 8.230 nan 0.000 0.424 115 S N 1.439 117.108 115.700 -0.052 0.000 2.449 115 S HA 0.647 5.103 4.470 -0.024 0.000 0.310 115 S C -0.532 174.040 174.600 -0.047 0.000 1.096 115 S CA -0.294 57.893 58.200 -0.021 0.000 1.095 115 S CB 1.103 64.327 63.200 0.040 0.000 1.007 115 S HN 0.604 nan 8.310 nan 0.000 0.474 116 T N 4.945 119.464 114.554 -0.059 0.000 2.861 116 T HA 0.472 4.808 4.350 -0.024 0.000 0.287 116 T C -1.200 173.495 174.700 -0.007 0.000 1.003 116 T CA -0.672 61.407 62.100 -0.036 0.000 0.977 116 T CB 1.574 70.393 68.868 -0.082 0.000 0.996 116 T HN 0.697 nan 8.240 nan 0.000 0.448 117 Q N 1.454 121.282 119.800 0.046 0.000 2.330 117 Q HA 0.677 5.002 4.340 -0.024 0.000 0.269 117 Q C -0.959 175.090 176.000 0.082 0.000 1.022 117 Q CA -0.792 55.047 55.803 0.059 0.000 0.796 117 Q CB 2.072 30.860 28.738 0.082 0.000 1.271 117 Q HN 0.523 nan 8.270 nan 0.000 0.450 118 S N 1.957 117.685 115.700 0.048 0.000 2.503 118 S HA 0.521 4.976 4.470 -0.024 0.000 0.301 118 S C -0.971 173.651 174.600 0.037 0.000 1.087 118 S CA -0.854 57.370 58.200 0.040 0.000 1.042 118 S CB 1.580 64.791 63.200 0.018 0.000 1.043 118 S HN 0.418 nan 8.310 nan 0.000 0.489 119 K N 2.585 123.008 120.400 0.038 0.000 2.463 119 K HA 0.513 4.818 4.320 -0.024 0.000 0.255 119 K C -1.850 174.749 176.600 -0.003 0.000 0.942 119 K CA -0.634 55.669 56.287 0.027 0.000 0.814 119 K CB 0.698 33.238 32.500 0.067 0.000 1.122 119 K HN 0.391 nan 8.250 nan 0.000 0.425 120 L N 2.542 123.729 121.223 -0.060 0.000 2.325 120 L HA 0.512 4.837 4.340 -0.024 0.000 0.278 120 L C -0.095 176.784 176.870 0.014 0.000 1.023 120 L CA 0.013 54.781 54.840 -0.119 0.000 0.811 120 L CB 1.724 43.506 42.059 -0.462 0.000 1.249 120 L HN 0.874 nan 8.230 nan 0.000 0.431 121 S N 0.868 116.655 115.700 0.145 0.000 2.688 121 S HA 0.776 5.231 4.470 -0.024 0.000 0.275 121 S C -1.305 173.408 174.600 0.188 0.000 1.175 121 S CA -1.125 57.200 58.200 0.208 0.000 0.818 121 S CB 2.042 65.308 63.200 0.109 0.000 1.157 121 S HN 0.307 nan 8.310 nan 0.000 0.482 122 K N 0.712 121.176 120.400 0.107 0.000 2.267 122 K HA 0.527 4.832 4.320 -0.024 0.000 0.246 122 K C -1.601 175.111 176.600 0.187 0.000 0.954 122 K CA -0.552 55.791 56.287 0.094 0.000 0.824 122 K CB 1.662 34.129 32.500 -0.055 0.000 1.167 122 K HN 0.801 nan 8.250 nan 0.000 0.431 123 D N 2.265 122.880 120.400 0.358 0.000 2.359 123 D HA 0.237 4.862 4.640 -0.024 0.000 0.230 123 D C -1.790 174.527 176.300 0.028 0.000 1.118 123 D CA -2.233 51.808 54.000 0.069 0.000 0.844 123 D CB 1.423 42.147 40.800 -0.128 0.000 1.059 123 D HN 0.012 nan 8.370 nan 0.000 0.493 124 P HA -0.093 nan 4.420 nan 0.000 0.218 124 P C 0.517 177.806 177.300 -0.018 0.000 1.146 124 P CA 0.883 63.987 63.100 0.007 0.000 0.813 124 P CB 0.275 31.975 31.700 0.001 0.000 0.778 125 N N -0.814 117.856 118.700 -0.050 0.000 2.353 125 N HA -0.016 4.709 4.740 -0.024 0.000 0.185 125 N C 0.470 175.924 175.510 -0.093 0.000 1.098 125 N CA 0.329 53.342 53.050 -0.061 0.000 0.872 125 N CB 0.115 38.565 38.487 -0.061 0.000 0.970 125 N HN 0.214 nan 8.380 nan 0.000 0.467 126 E N 1.642 121.745 120.200 -0.161 0.000 2.167 126 E HA 0.164 4.499 4.350 -0.024 0.000 0.284 126 E C 0.331 176.862 176.600 -0.114 0.000 1.016 126 E CA -0.145 56.104 56.400 -0.251 0.000 0.817 126 E CB 0.858 30.148 29.700 -0.682 0.000 1.080 126 E HN -0.044 nan 8.360 nan 0.000 0.397 127 K N 3.293 123.661 120.400 -0.053 0.000 2.379 127 K HA 0.176 4.481 4.320 -0.024 0.000 0.194 127 K C 0.264 176.894 176.600 0.050 0.000 1.031 127 K CA 0.066 56.358 56.287 0.008 0.000 1.037 127 K CB 0.402 32.903 32.500 0.000 0.000 0.824 127 K HN 0.316 nan 8.250 nan 0.000 0.516 128 R N 1.601 122.133 120.500 0.052 0.000 2.531 128 R HA 0.051 4.376 4.340 -0.024 0.000 0.273 128 R C -0.184 176.259 176.300 0.238 0.000 1.070 128 R CA -0.560 55.608 56.100 0.114 0.000 1.112 128 R CB 0.398 30.754 30.300 0.095 0.000 1.049 128 R HN -0.049 nan 8.270 nan 0.000 0.508 129 D N 2.269 122.813 120.400 0.240 0.000 2.450 129 D HA -0.023 4.602 4.640 -0.024 0.000 0.247 129 D C -0.469 176.125 176.300 0.490 0.000 1.162 129 D CA 0.825 55.021 54.000 0.328 0.000 0.879 129 D CB 0.347 41.313 40.800 0.278 0.000 1.163 129 D HN 0.537 nan 8.370 nan 0.000 0.472 130 H N 1.473 120.634 119.070 0.152 0.000 2.981 130 H HA 0.512 5.058 4.556 -0.017 0.000 0.327 130 H C -1.628 173.161 175.328 -0.898 0.000 1.342 130 H CA -1.129 54.757 56.048 -0.269 0.000 1.123 130 H CB 0.931 30.615 29.762 -0.131 0.000 1.851 130 H HN 0.416 nan 8.280 nan 0.000 0.531 131 M N 2.395 121.475 119.600 -0.868 0.000 2.271 131 M HA 0.435 4.900 4.480 -0.024 0.000 0.285 131 M C -2.039 174.222 176.300 -0.064 0.000 1.059 131 M CA -0.759 54.185 55.300 -0.593 0.000 0.940 131 M CB 1.995 34.098 32.600 -0.829 0.000 1.636 131 M HN 0.390 nan 8.290 nan 0.000 0.460 132 V N 5.162 125.103 119.914 0.045 0.000 2.427 132 V HA 0.614 4.719 4.120 -0.024 0.000 0.286 132 V C -0.884 175.251 176.094 0.068 0.000 1.034 132 V CA -0.696 61.644 62.300 0.065 0.000 0.893 132 V CB 1.516 33.381 31.823 0.070 0.000 0.982 132 V HN 0.768 nan 8.190 nan 0.000 0.452 133 L N 5.821 127.085 121.223 0.068 0.000 2.410 133 L HA 0.764 5.090 4.340 -0.024 0.000 0.270 133 L C -1.226 175.653 176.870 0.014 0.000 0.983 133 L CA -0.458 54.425 54.840 0.072 0.000 0.822 133 L CB 1.801 43.974 42.059 0.188 0.000 1.285 133 L HN 0.626 nan 8.230 nan 0.000 0.409 134 L N 4.057 125.280 121.223 -0.000 0.000 2.381 134 L HA 0.683 5.008 4.340 -0.024 0.000 0.274 134 L C -1.147 175.681 176.870 -0.070 0.000 0.988 134 L CA 0.185 54.992 54.840 -0.054 0.000 0.824 134 L CB 1.804 43.866 42.059 0.005 0.000 1.263 134 L HN 0.742 nan 8.230 nan 0.000 0.410 135 E N 4.163 124.238 120.200 -0.210 0.000 2.340 135 E HA 0.502 4.837 4.350 -0.024 0.000 0.273 135 E C -1.767 174.586 176.600 -0.412 0.000 0.891 135 E CA -0.520 55.784 56.400 -0.160 0.000 0.757 135 E CB 2.377 32.034 29.700 -0.073 0.000 1.231 135 E HN 0.411 nan 8.360 nan 0.000 0.439 136 F N 0.960 120.933 119.950 0.039 0.000 2.518 136 F HA 0.454 4.965 4.527 -0.026 0.000 0.323 136 F C -0.466 175.343 175.800 0.014 0.000 1.129 136 F CA -0.835 57.196 58.000 0.053 0.000 0.920 136 F CB 1.736 40.775 39.000 0.064 0.000 1.160 136 F HN 0.084 nan 8.300 nan 0.000 0.440 137 V N 1.743 121.751 119.914 0.156 0.000 2.638 137 V HA 0.744 4.849 4.120 -0.024 0.000 0.306 137 V C -0.486 175.626 176.094 0.030 0.000 1.052 137 V CA -0.777 61.554 62.300 0.052 0.000 0.885 137 V CB 2.210 34.032 31.823 -0.002 0.000 0.999 137 V HN 0.833 nan 8.190 nan 0.000 0.424 138 T N 1.059 115.590 114.554 -0.038 0.000 2.906 138 T HA 0.884 5.220 4.350 -0.024 0.000 0.295 138 T C -0.387 174.169 174.700 -0.239 0.000 1.061 138 T CA -0.493 61.543 62.100 -0.107 0.000 1.000 138 T CB 2.072 70.901 68.868 -0.065 0.000 1.103 138 T HN 1.117 nan 8.240 nan 0.000 0.486 139 A N 1.144 123.716 122.820 -0.412 0.000 2.303 139 A HA 0.992 5.297 4.320 -0.024 0.000 0.317 139 A C 0.270 177.567 177.584 -0.478 0.000 1.149 139 A CA -0.246 51.442 52.037 -0.581 0.000 0.822 139 A CB 0.434 18.695 19.000 -1.232 0.000 1.131 139 A HN 1.813 nan 8.150 nan 0.000 0.493 140 A N -0.227 122.242 122.820 -0.586 0.000 2.515 140 A HA 0.800 5.105 4.320 -0.024 0.000 0.299 140 A C 0.538 177.732 177.584 -0.649 0.000 1.179 140 A CA -0.018 51.682 52.037 -0.561 0.000 0.656 140 A CB -0.039 18.645 19.000 -0.526 0.000 1.306 140 A HN 2.633 nan 8.150 nan 0.000 0.459 141 G N -1.373 107.221 108.800 -0.344 0.000 2.159 141 G HA2 -0.087 3.858 3.960 -0.024 0.000 0.227 141 G HA3 -0.087 3.858 3.960 -0.024 0.000 0.227 141 G C -0.164 174.750 174.900 0.023 0.000 0.986 141 G CA 0.252 45.317 45.100 -0.058 0.000 0.651 141 G HN 1.069 nan 8.290 nan 0.000 0.523 142 I N 1.926 122.495 120.570 -0.003 0.000 2.447 142 I HA 0.309 4.464 4.170 -0.024 0.000 0.287 142 I C 0.317 176.540 176.117 0.176 0.000 1.023 142 I CA -0.740 60.579 61.300 0.033 0.000 1.083 142 I CB 1.966 39.895 38.000 -0.120 0.000 1.245 142 I HN 0.003 nan 8.210 nan 0.000 0.434 143 T N 6.312 120.928 114.554 0.103 0.000 2.919 143 T HA 0.129 4.464 4.350 -0.024 0.000 0.302 143 T C 0.070 174.772 174.700 0.003 0.000 1.031 143 T CA -0.374 61.755 62.100 0.049 0.000 1.127 143 T CB 0.741 69.625 68.868 0.027 0.000 0.952 143 T HN 0.279 nan 8.240 nan 0.000 0.540 144 L N 3.751 124.862 121.223 -0.185 0.000 2.742 144 L HA 0.359 4.685 4.340 -0.024 0.000 0.275 144 L C 0.974 177.798 176.870 -0.078 0.000 1.141 144 L CA 0.844 55.512 54.840 -0.286 0.000 0.987 144 L CB -0.607 41.259 42.059 -0.322 0.000 1.319 144 L HN 0.891 nan 8.230 nan 0.000 0.478 145 G N 4.461 113.266 108.800 0.008 0.000 3.873 145 G HA2 0.180 4.125 3.960 -0.024 0.000 0.232 145 G HA3 0.180 4.125 3.960 -0.024 0.000 0.232 145 G C 0.229 175.168 174.900 0.064 0.000 1.097 145 G CA -0.294 44.825 45.100 0.032 0.000 0.889 145 G HN 0.492 nan 8.290 nan 0.000 0.532 161 K N 0.753 121.132 120.400 -0.035 0.000 2.148 161 K HA 0.023 4.329 4.320 -0.024 0.000 0.204 161 K C 2.100 178.690 176.600 -0.017 0.000 1.050 161 K CA 1.322 57.592 56.287 -0.028 0.000 0.942 161 K CB -0.670 31.810 32.500 -0.034 0.000 0.724 161 K HN 0.769 nan 8.250 nan 0.000 0.446 162 G N 1.573 110.371 108.800 -0.003 0.000 2.443 162 G HA2 -0.275 3.671 3.960 -0.024 0.000 0.219 162 G HA3 -0.275 3.671 3.960 -0.024 0.000 0.219 162 G C 1.287 176.281 174.900 0.157 0.000 1.131 162 G CA 0.484 45.618 45.100 0.056 0.000 0.775 162 G HN 0.384 nan 8.290 nan 0.000 0.547 163 E N 0.539 120.792 120.200 0.088 0.000 2.171 163 E HA -0.189 4.147 4.350 -0.024 0.000 0.197 163 E C 2.163 178.863 176.600 0.166 0.000 0.997 163 E CA 1.187 57.658 56.400 0.118 0.000 0.810 163 E CB -0.096 29.616 29.700 0.020 0.000 0.738 163 E HN 0.624 nan 8.360 nan 0.000 0.467 164 E N 0.021 120.267 120.200 0.075 0.000 2.268 164 E HA -0.136 4.199 4.350 -0.024 0.000 0.195 164 E C 1.890 178.489 176.600 -0.002 0.000 0.995 164 E CA 0.488 56.907 56.400 0.031 0.000 0.836 164 E CB 0.020 29.711 29.700 -0.014 0.000 0.763 164 E HN 0.369 nan 8.360 nan 0.000 0.491 165 L N -0.361 120.838 121.223 -0.039 0.000 2.551 165 L HA -0.028 4.298 4.340 -0.024 0.000 0.228 165 L C 0.873 177.535 176.870 -0.346 0.000 1.153 165 L CA 0.514 55.176 54.840 -0.296 0.000 0.851 165 L CB 0.075 41.773 42.059 -0.601 0.000 0.959 165 L HN 0.127 nan 8.230 nan 0.000 0.451 166 F N -1.724 118.250 119.950 0.041 0.000 2.683 166 F HA 0.059 4.571 4.527 -0.025 0.000 0.306 166 F C 2.198 178.055 175.800 0.095 0.000 1.102 166 F CA 0.110 58.169 58.000 0.097 0.000 1.244 166 F CB -0.197 38.830 39.000 0.044 0.000 1.029 166 F HN -0.022 nan 8.300 nan 0.000 0.545 167 T N -2.592 112.065 114.554 0.173 0.000 2.962 167 T HA 0.169 4.505 4.350 -0.024 0.000 0.270 167 T C 1.313 176.083 174.700 0.116 0.000 1.088 167 T CA 0.898 63.071 62.100 0.123 0.000 1.127 167 T CB -0.281 68.629 68.868 0.070 0.000 0.883 167 T HN 0.205 nan 8.240 nan 0.000 0.493 168 G N 0.460 109.332 108.800 0.120 0.000 2.990 168 G HA2 0.568 4.513 3.960 -0.024 0.000 0.208 168 G HA3 0.568 4.513 3.960 -0.024 0.000 0.208 168 G C -1.126 173.870 174.900 0.161 0.000 1.334 168 G CA -0.723 44.448 45.100 0.118 0.000 1.024 168 G HN 0.236 nan 8.290 nan 0.000 0.574 169 V N 0.379 120.369 119.914 0.127 0.000 2.432 169 V HA 0.427 4.532 4.120 -0.024 0.000 0.275 169 V C -0.212 175.949 176.094 0.112 0.000 1.043 169 V CA -0.419 61.953 62.300 0.120 0.000 0.925 169 V CB 1.081 32.947 31.823 0.071 0.000 0.985 169 V HN 0.367 nan 8.190 nan 0.000 0.466 170 V N 7.700 127.705 119.914 0.152 0.000 2.417 170 V HA 0.411 4.517 4.120 -0.024 0.000 0.291 170 V C -2.337 173.796 176.094 0.064 0.000 1.024 170 V CA -2.095 60.305 62.300 0.167 0.000 0.861 170 V CB 1.954 33.990 31.823 0.355 0.000 0.985 170 V HN 0.727 nan 8.190 nan 0.000 0.436 171 P HA 0.401 nan 4.420 nan 0.000 0.271 171 P C -0.793 176.488 177.300 -0.031 0.000 1.216 171 P CA 0.016 63.106 63.100 -0.017 0.000 0.776 171 P CB 0.674 32.371 31.700 -0.004 0.000 0.881 172 I N 2.440 122.962 120.570 -0.079 0.000 2.509 172 I HA 0.446 4.602 4.170 -0.024 0.000 0.293 172 I C -0.512 175.564 176.117 -0.068 0.000 1.020 172 I CA -1.025 60.232 61.300 -0.072 0.000 1.088 172 I CB 1.939 39.865 38.000 -0.122 0.000 1.267 172 I HN 0.149 nan 8.210 nan 0.000 0.430 173 L N 7.438 128.639 121.223 -0.036 0.000 2.362 173 L HA 0.727 5.053 4.340 -0.024 0.000 0.275 173 L C -1.270 175.615 176.870 0.026 0.000 0.998 173 L CA -0.414 54.414 54.840 -0.019 0.000 0.820 173 L CB 1.894 43.945 42.059 -0.013 0.000 1.270 173 L HN 0.330 nan 8.230 nan 0.000 0.415 174 V N 4.160 124.113 119.914 0.065 0.000 2.588 174 V HA 0.596 4.701 4.120 -0.024 0.000 0.304 174 V C -0.690 175.497 176.094 0.156 0.000 1.042 174 V CA -0.584 61.809 62.300 0.154 0.000 0.877 174 V CB 1.779 33.805 31.823 0.338 0.000 0.996 174 V HN 0.800 nan 8.190 nan 0.000 0.425 175 E N 3.784 124.056 120.200 0.120 0.000 2.246 175 E HA 0.641 4.976 4.350 -0.024 0.000 0.266 175 E C -1.599 175.044 176.600 0.072 0.000 0.880 175 E CA -0.777 55.681 56.400 0.096 0.000 0.762 175 E CB 2.863 32.597 29.700 0.056 0.000 1.180 175 E HN 0.454 nan 8.360 nan 0.000 0.416 176 L N 2.535 123.793 121.223 0.059 0.000 2.410 176 L HA 0.524 4.849 4.340 -0.024 0.000 0.270 176 L C -1.653 175.156 176.870 -0.102 0.000 0.983 176 L CA -0.439 54.396 54.840 -0.009 0.000 0.822 176 L CB 1.772 43.841 42.059 0.016 0.000 1.285 176 L HN 0.340 nan 8.230 nan 0.000 0.409 177 D N 3.724 124.022 120.400 -0.168 0.000 2.308 177 D HA 0.718 5.343 4.640 -0.024 0.000 0.242 177 D C -0.271 175.762 176.300 -0.445 0.000 1.059 177 D CA 0.026 53.862 54.000 -0.273 0.000 0.830 177 D CB 2.120 42.823 40.800 -0.162 0.000 1.161 177 D HN 0.820 nan 8.370 nan 0.000 0.494 178 G N 0.476 108.757 108.800 -0.864 0.000 2.569 178 G HA2 0.530 4.475 3.960 -0.024 0.000 0.300 178 G HA3 0.530 4.475 3.960 -0.024 0.000 0.300 178 G C -1.388 173.119 174.900 -0.655 0.000 1.269 178 G CA -0.495 43.991 45.100 -1.023 0.000 0.959 178 G HN 0.305 nan 8.290 nan 0.000 0.478 179 D N -0.147 120.106 120.400 -0.246 0.000 2.452 179 D HA 0.321 4.947 4.640 -0.024 0.000 0.226 179 D C -1.328 175.034 176.300 0.104 0.000 1.366 179 D CA -0.246 53.748 54.000 -0.010 0.000 0.986 179 D CB 1.580 42.357 40.800 -0.038 0.000 1.420 179 D HN 0.212 nan 8.370 nan 0.000 0.583 180 V N 5.102 125.140 119.914 0.206 0.000 2.378 180 V HA 0.431 4.537 4.120 -0.024 0.000 0.288 180 V C 1.015 177.241 176.094 0.221 0.000 1.016 180 V CA -0.766 61.642 62.300 0.179 0.000 0.840 180 V CB 1.161 33.003 31.823 0.031 0.000 0.994 180 V HN 0.788 nan 8.190 nan 0.000 0.431 181 N N 3.953 122.792 118.700 0.232 0.000 2.708 181 N HA -0.259 4.466 4.740 -0.024 0.000 0.249 181 N C 1.180 176.736 175.510 0.076 0.000 1.097 181 N CA 0.664 53.834 53.050 0.201 0.000 0.710 181 N CB -0.572 38.076 38.487 0.268 0.000 1.032 181 N HN 1.366 nan 8.380 nan 0.000 0.551 182 G N -0.837 107.986 108.800 0.039 0.000 2.199 182 G HA2 -0.312 3.633 3.960 -0.024 0.000 0.254 182 G HA3 -0.312 3.633 3.960 -0.024 0.000 0.254 182 G C -0.154 174.670 174.900 -0.127 0.000 0.982 182 G CA 0.601 45.661 45.100 -0.067 0.000 0.632 182 G HN 0.701 nan 8.290 nan 0.000 0.529 183 H N 0.879 119.981 119.070 0.053 0.000 2.864 183 H HA 0.580 5.121 4.556 -0.024 0.000 0.281 183 H C 0.487 175.896 175.328 0.136 0.000 1.093 183 H CA -0.023 56.064 56.048 0.065 0.000 1.453 183 H CB 1.006 30.785 29.762 0.029 0.000 1.462 183 H HN 0.087 nan 8.280 nan 0.000 0.480 184 K N 3.323 123.830 120.400 0.178 0.000 2.174 184 K HA 0.374 4.679 4.320 -0.024 0.000 0.275 184 K C -1.034 175.700 176.600 0.223 0.000 1.015 184 K CA -0.377 55.979 56.287 0.116 0.000 0.933 184 K CB 0.344 32.861 32.500 0.028 0.000 1.025 184 K HN 0.511 nan 8.250 nan 0.000 0.463 185 F N -1.599 118.332 119.950 -0.032 0.000 2.713 185 F HA 0.681 5.192 4.527 -0.026 0.000 0.311 185 F C -0.971 174.805 175.800 -0.041 0.000 1.141 185 F CA -0.915 57.058 58.000 -0.044 0.000 0.939 185 F CB 1.251 40.199 39.000 -0.087 0.000 1.325 185 F HN 0.266 nan 8.300 nan 0.000 0.453 186 S N 0.702 116.452 115.700 0.084 0.000 2.569 186 S HA 0.865 5.320 4.470 -0.024 0.000 0.280 186 S C -1.518 173.184 174.600 0.169 0.000 1.111 186 S CA -0.758 57.448 58.200 0.009 0.000 0.887 186 S CB 2.223 65.429 63.200 0.009 0.000 1.095 186 S HN 0.656 nan 8.310 nan 0.000 0.476 187 V N 1.538 121.548 119.914 0.159 0.000 2.789 187 V HA 0.745 4.850 4.120 -0.024 0.000 0.311 187 V C -0.504 175.740 176.094 0.249 0.000 1.073 187 V CA -0.544 61.918 62.300 0.270 0.000 0.921 187 V CB 2.141 34.163 31.823 0.332 0.000 1.009 187 V HN 0.795 nan 8.190 nan 0.000 0.426 188 S N 2.014 117.884 115.700 0.282 0.000 2.532 188 S HA 0.879 5.335 4.470 -0.024 0.000 0.299 188 S C -0.206 174.535 174.600 0.236 0.000 1.105 188 S CA 0.006 58.336 58.200 0.217 0.000 1.018 188 S CB 1.499 64.776 63.200 0.128 0.000 1.021 188 S HN 1.213 nan 8.310 nan 0.000 0.483 189 G N 2.313 111.208 108.800 0.158 0.000 2.619 189 G HA2 0.730 4.675 3.960 -0.024 0.000 0.296 189 G HA3 0.730 4.675 3.960 -0.024 0.000 0.296 189 G C -1.677 173.093 174.900 -0.216 0.000 1.334 189 G CA -0.831 44.168 45.100 -0.169 0.000 0.934 189 G HN 0.758 nan 8.290 nan 0.000 0.476 190 E N -0.403 119.605 120.200 -0.321 0.000 2.390 190 E HA 0.795 5.130 4.350 -0.024 0.000 0.277 190 E C -0.143 176.299 176.600 -0.263 0.000 0.939 190 E CA -0.877 55.390 56.400 -0.223 0.000 0.769 190 E CB 2.279 31.898 29.700 -0.135 0.000 1.251 190 E HN 1.239 nan 8.360 nan 0.000 0.450 191 G N 1.194 109.871 108.800 -0.205 0.000 2.441 191 G HA2 0.333 4.279 3.960 -0.024 0.000 0.225 191 G HA3 0.333 4.279 3.960 -0.024 0.000 0.225 191 G C -1.534 173.260 174.900 -0.176 0.000 1.200 191 G CA -0.678 44.304 45.100 -0.198 0.000 0.947 191 G HN 0.528 nan 8.290 nan 0.000 0.484 192 E N -1.296 118.779 120.200 -0.207 0.000 2.383 192 E HA 0.558 4.893 4.350 -0.024 0.000 0.275 192 E C -0.799 175.584 176.600 -0.361 0.000 0.918 192 E CA -0.847 55.423 56.400 -0.216 0.000 0.764 192 E CB 2.629 32.250 29.700 -0.131 0.000 1.252 192 E HN 0.800 nan 8.360 nan 0.000 0.449 193 G N 0.749 109.252 108.800 -0.495 0.000 2.495 193 G HA2 0.445 4.390 3.960 -0.024 0.000 0.318 193 G HA3 0.445 4.390 3.960 -0.024 0.000 0.318 193 G C -1.256 173.579 174.900 -0.109 0.000 1.257 193 G CA -0.274 44.358 45.100 -0.779 0.000 0.962 193 G HN 0.356 nan 8.290 nan 0.000 0.483 194 D N 1.554 121.995 120.400 0.068 0.000 2.400 194 D HA 0.428 5.053 4.640 -0.024 0.000 0.272 194 D C 1.189 177.685 176.300 0.328 0.000 1.220 194 D CA -0.169 53.980 54.000 0.248 0.000 0.897 194 D CB 1.172 42.103 40.800 0.217 0.000 1.134 194 D HN 0.355 nan 8.370 nan 0.000 0.507 195 A N 1.691 124.763 122.820 0.419 0.000 2.070 195 A HA -0.110 4.196 4.320 -0.024 0.000 0.220 195 A C 2.020 179.702 177.584 0.163 0.000 1.159 195 A CA 1.403 53.636 52.037 0.326 0.000 0.656 195 A CB -0.308 18.875 19.000 0.306 0.000 0.800 195 A HN 0.486 nan 8.150 nan 0.000 0.453 196 T N -1.039 113.560 114.554 0.075 0.000 2.778 196 T HA -0.192 4.143 4.350 -0.024 0.000 0.269 196 T C 1.003 175.488 174.700 -0.358 0.000 1.050 196 T CA 1.955 63.940 62.100 -0.192 0.000 1.137 196 T CB -0.420 68.222 68.868 -0.377 0.000 0.860 196 T HN 0.701 nan 8.240 nan 0.000 0.468 197 Y N -0.302 120.083 120.300 0.142 0.000 2.531 197 Y HA 0.454 4.991 4.550 -0.022 0.000 0.249 197 Y C 1.692 177.759 175.900 0.279 0.000 1.168 197 Y CA -0.570 57.634 58.100 0.174 0.000 1.226 197 Y CB -0.001 38.531 38.460 0.119 0.000 1.177 197 Y HN 0.213 nan 8.280 nan 0.000 0.527 198 G N 1.498 110.472 108.800 0.290 0.000 2.283 198 G HA2 -0.359 3.587 3.960 -0.024 0.000 0.280 198 G HA3 -0.359 3.587 3.960 -0.024 0.000 0.280 198 G C 0.187 175.189 174.900 0.169 0.000 1.029 198 G CA 0.533 45.775 45.100 0.237 0.000 0.840 198 G HN 0.388 nan 8.290 nan 0.000 0.505 199 K N -0.286 120.178 120.400 0.108 0.000 2.159 199 K HA 0.751 5.056 4.320 -0.024 0.000 0.266 199 K C -0.080 176.376 176.600 -0.241 0.000 0.975 199 K CA -0.907 55.229 56.287 -0.252 0.000 0.865 199 K CB 0.636 33.031 32.500 -0.174 0.000 1.087 199 K HN 0.171 nan 8.250 nan 0.000 0.446 200 L N 2.296 123.312 121.223 -0.345 0.000 2.381 200 L HA 0.433 4.758 4.340 -0.024 0.000 0.268 200 L C -0.550 176.166 176.870 -0.258 0.000 0.997 200 L CA -0.809 53.858 54.840 -0.288 0.000 0.818 200 L CB 2.359 44.298 42.059 -0.200 0.000 1.310 200 L HN 0.680 nan 8.230 nan 0.000 0.416 201 T N 3.419 117.839 114.554 -0.222 0.000 2.937 201 T HA 0.771 5.106 4.350 -0.024 0.000 0.297 201 T C -1.174 173.417 174.700 -0.181 0.000 0.991 201 T CA -0.183 61.816 62.100 -0.167 0.000 0.990 201 T CB 0.610 69.394 68.868 -0.141 0.000 0.991 201 T HN 0.309 nan 8.240 nan 0.000 0.440 202 L N 3.278 124.395 121.223 -0.176 0.000 2.415 202 L HA 0.687 5.012 4.340 -0.024 0.000 0.256 202 L C -0.683 175.986 176.870 -0.334 0.000 1.010 202 L CA -0.858 53.788 54.840 -0.323 0.000 0.826 202 L CB 2.437 44.178 42.059 -0.531 0.000 1.405 202 L HN 0.517 nan 8.230 nan 0.000 0.410 203 K N 0.948 121.084 120.400 -0.439 0.000 2.345 203 K HA 0.690 4.995 4.320 -0.024 0.000 0.255 203 K C -1.819 174.505 176.600 -0.459 0.000 0.934 203 K CA -0.373 55.729 56.287 -0.308 0.000 0.801 203 K CB 1.130 33.532 32.500 -0.163 0.000 1.137 203 K HN 0.363 nan 8.250 nan 0.000 0.424 204 F N 3.955 123.865 119.950 -0.066 0.000 2.492 204 F HA 0.540 5.056 4.527 -0.019 0.000 0.327 204 F C 0.022 175.829 175.800 0.011 0.000 1.079 204 F CA -0.860 57.136 58.000 -0.008 0.000 0.967 204 F CB 1.504 40.515 39.000 0.018 0.000 1.169 204 F HN 0.248 nan 8.300 nan 0.000 0.472 205 I N 1.836 122.611 120.570 0.343 0.000 2.545 205 I HA 0.267 4.422 4.170 -0.024 0.000 0.292 205 I C -0.948 175.451 176.117 0.470 0.000 1.040 205 I CA -0.754 60.752 61.300 0.343 0.000 1.068 205 I CB 1.940 40.050 38.000 0.183 0.000 1.251 205 I HN 0.600 nan 8.210 nan 0.000 0.424 206 C N 4.774 124.385 119.300 0.519 0.000 2.555 206 C HA 0.240 4.685 4.460 -0.024 0.000 0.385 206 C C 1.712 176.834 174.990 0.220 0.000 1.296 206 C CA -0.098 59.123 59.018 0.340 0.000 1.757 206 C CB -0.722 27.152 27.740 0.224 0.000 2.445 206 C HN 0.942 nan 8.230 nan 0.000 0.571 207 T N 0.722 115.386 114.554 0.182 0.000 3.107 207 T HA 0.016 4.352 4.350 -0.024 0.000 0.249 207 T C 1.083 175.842 174.700 0.099 0.000 1.096 207 T CA 0.833 63.008 62.100 0.126 0.000 1.012 207 T CB -0.354 68.579 68.868 0.107 0.000 0.977 207 T HN 0.852 nan 8.240 nan 0.000 0.527 208 T N -2.733 111.886 114.554 0.110 0.000 3.044 208 T HA 0.638 4.973 4.350 -0.024 0.000 0.260 208 T C 1.297 176.041 174.700 0.073 0.000 1.019 208 T CA 0.196 62.350 62.100 0.089 0.000 0.921 208 T CB 0.434 69.366 68.868 0.108 0.000 1.053 208 T HN 0.769 nan 8.240 nan 0.000 0.533 209 G N 1.965 110.810 108.800 0.075 0.000 2.436 209 G HA2 -0.026 3.919 3.960 -0.024 0.000 0.205 209 G HA3 -0.026 3.919 3.960 -0.024 0.000 0.205 209 G C -1.500 173.423 174.900 0.039 0.000 1.188 209 G CA -0.901 44.230 45.100 0.053 0.000 1.267 209 G HN 0.391 nan 8.290 nan 0.000 0.536 210 K N 0.803 121.202 120.400 -0.001 0.000 2.234 210 K HA 0.541 4.847 4.320 -0.024 0.000 0.282 210 K C -0.155 176.374 176.600 -0.119 0.000 1.039 210 K CA -0.624 55.633 56.287 -0.050 0.000 0.928 210 K CB 1.865 34.318 32.500 -0.077 0.000 1.039 210 K HN 0.496 nan 8.250 nan 0.000 0.470 211 L N 6.293 127.393 121.223 -0.205 0.000 2.410 211 L HA 0.097 4.422 4.340 -0.024 0.000 0.273 211 L C -1.343 175.300 176.870 -0.378 0.000 1.144 211 L CA -0.891 53.689 54.840 -0.434 0.000 0.863 211 L CB 0.604 42.217 42.059 -0.744 0.000 1.140 211 L HN 0.476 nan 8.230 nan 0.000 0.463 212 P HA 0.018 nan 4.420 nan 0.000 0.249 212 P C -0.397 176.584 177.300 -0.532 0.000 1.229 212 P CA 0.435 63.295 63.100 -0.400 0.000 0.788 212 P CB 0.145 31.582 31.700 -0.437 0.000 1.072 213 V N -4.966 114.569 119.914 -0.632 0.000 3.160 213 V HA 0.726 4.831 4.120 -0.024 0.000 0.310 213 V C -3.258 172.548 176.094 -0.479 0.000 1.181 213 V CA -3.259 58.643 62.300 -0.664 0.000 1.047 213 V CB 1.471 32.935 31.823 -0.597 0.000 1.068 213 V HN -0.347 nan 8.190 nan 0.000 0.441 214 P HA 0.272 nan 4.420 nan 0.000 0.275 214 P C -0.162 177.070 177.300 -0.114 0.000 1.227 214 P CA 0.113 63.127 63.100 -0.144 0.000 0.781 214 P CB 0.498 32.130 31.700 -0.114 0.000 0.906 215 W N 3.957 125.277 121.300 0.034 0.000 2.321 215 W HA -0.150 4.500 4.660 -0.016 0.000 0.306 215 W C -0.675 175.842 176.519 -0.004 0.000 1.217 215 W CA 1.494 58.865 57.345 0.043 0.000 1.257 215 W CB -2.414 27.161 29.460 0.192 0.000 1.145 215 W HN 0.541 nan 8.180 nan 0.000 0.509 216 P HA -0.177 nan 4.420 nan 0.000 0.219 216 P C 1.602 178.952 177.300 0.083 0.000 1.146 216 P CA 2.636 65.788 63.100 0.086 0.000 0.808 216 P CB -0.515 31.194 31.700 0.015 0.000 0.779 217 T N -3.834 110.703 114.554 -0.029 0.000 3.072 217 T HA -0.012 4.324 4.350 -0.024 0.000 0.266 217 T C 1.430 176.349 174.700 0.366 0.000 1.127 217 T CA 0.807 62.984 62.100 0.129 0.000 1.107 217 T CB -0.901 67.985 68.868 0.030 0.000 0.910 217 T HN 0.080 nan 8.240 nan 0.000 0.513 218 L N 0.203 121.559 121.223 0.222 0.000 2.616 218 L HA 0.266 4.592 4.340 -0.024 0.000 0.229 218 L C 2.416 179.376 176.870 0.151 0.000 1.110 218 L CA -0.136 54.814 54.840 0.183 0.000 0.884 218 L CB -0.005 42.092 42.059 0.063 0.000 1.115 218 L HN 0.112 nan 8.230 nan 0.000 0.481 219 V N 0.607 120.623 119.914 0.170 0.000 2.287 219 V HA -0.323 3.782 4.120 -0.024 0.000 0.248 219 V C 2.782 178.959 176.094 0.138 0.000 1.053 219 V CA 2.772 65.137 62.300 0.109 0.000 1.027 219 V CB -0.927 30.969 31.823 0.122 0.000 0.646 219 V HN 0.672 nan 8.190 nan 0.000 0.447 220 T N -3.227 111.466 114.554 0.233 0.000 2.867 220 T HA -0.190 4.145 4.350 -0.024 0.000 0.268 220 T C 1.739 176.589 174.700 0.251 0.000 1.057 220 T CA 1.925 64.180 62.100 0.258 0.000 1.136 220 T CB -0.604 68.501 68.868 0.396 0.000 0.874 220 T HN 0.466 nan 8.240 nan 0.000 0.466 221 T N 1.887 116.583 114.554 0.237 0.000 2.812 221 T HA 0.266 4.601 4.350 -0.024 0.000 0.264 221 T C 0.994 175.775 174.700 0.135 0.000 1.042 221 T CA 0.397 62.610 62.100 0.189 0.000 1.140 221 T CB -0.374 68.590 68.868 0.159 0.000 0.870 221 T HN 0.298 nan 8.240 nan 0.000 0.445 227 Q N 0.431 120.188 119.800 -0.072 0.000 2.500 227 Q HA -0.059 4.267 4.340 -0.024 0.000 0.213 227 Q C 2.079 177.760 176.000 -0.531 0.000 0.974 227 Q CA 1.657 57.184 55.803 -0.461 0.000 0.918 227 Q CB 0.007 28.136 28.738 -1.016 0.000 0.980 227 Q HN 1.131 nan 8.270 nan 0.000 0.505 228 C N -1.421 117.727 119.300 -0.255 0.000 2.430 228 C HA -0.021 4.424 4.460 -0.024 0.000 0.288 228 C C 1.584 176.198 174.990 -0.628 0.000 1.448 228 C CA -0.230 58.568 59.018 -0.366 0.000 1.784 228 C CB -1.372 26.164 27.740 -0.341 0.000 1.776 228 C HN 0.260 nan 8.230 nan 0.000 0.547 229 F N 1.975 121.860 119.950 -0.109 0.000 2.765 229 F HA 0.222 4.737 4.527 -0.019 0.000 0.302 229 F C 1.545 177.337 175.800 -0.013 0.000 1.111 229 F CA -0.055 57.930 58.000 -0.024 0.000 1.359 229 F CB -0.458 38.575 39.000 0.055 0.000 1.097 229 F HN 0.029 nan 8.300 nan 0.000 0.577 230 S N 0.954 116.700 115.700 0.076 0.000 2.568 230 S HA 0.089 4.544 4.470 -0.024 0.000 0.282 230 S C 0.513 175.193 174.600 0.133 0.000 1.338 230 S CA -0.571 57.679 58.200 0.082 0.000 1.045 230 S CB 0.574 63.812 63.200 0.062 0.000 0.873 230 S HN 0.273 nan 8.310 nan 0.000 0.516 231 R N 2.053 122.601 120.500 0.079 0.000 2.210 231 R HA 0.183 4.508 4.340 -0.024 0.000 0.338 231 R C -1.589 174.711 176.300 0.000 0.000 1.062 231 R CA -0.204 55.944 56.100 0.081 0.000 0.902 231 R CB 0.115 30.459 30.300 0.073 0.000 1.050 231 R HN 0.571 nan 8.270 nan 0.000 0.461 232 Y N 6.421 126.707 120.300 -0.024 0.000 2.341 232 Y HA 0.305 4.840 4.550 -0.025 0.000 0.340 232 Y C -1.740 174.128 175.900 -0.054 0.000 0.997 232 Y CA -2.317 55.749 58.100 -0.057 0.000 1.149 232 Y CB 1.302 39.723 38.460 -0.064 0.000 1.171 232 Y HN 0.606 nan 8.280 nan 0.000 0.494 233 P HA -0.007 nan 4.420 nan 0.000 0.271 233 P C 0.415 177.742 177.300 0.044 0.000 1.233 233 P CA -0.013 63.109 63.100 0.036 0.000 0.789 233 P CB 0.938 32.668 31.700 0.050 0.000 0.951 234 D N 0.041 120.499 120.400 0.096 0.000 2.116 234 D HA -0.256 4.369 4.640 -0.024 0.000 0.193 234 D C 1.486 177.845 176.300 0.097 0.000 0.998 234 D CA 1.688 55.742 54.000 0.090 0.000 0.836 234 D CB -0.336 40.523 40.800 0.098 0.000 0.951 234 D HN 0.668 nan 8.370 nan 0.000 0.449 235 H N -1.802 117.297 119.070 0.047 0.000 2.559 235 H HA 0.174 4.715 4.556 -0.024 0.000 0.273 235 H C 1.294 176.680 175.328 0.096 0.000 1.000 235 H CA 0.573 56.653 56.048 0.054 0.000 1.195 235 H CB -0.072 29.713 29.762 0.039 0.000 1.368 235 H HN 0.208 nan 8.280 nan 0.000 0.592 236 M N 0.244 119.666 119.600 -0.297 0.000 2.346 236 M HA 0.156 4.622 4.480 -0.024 0.000 0.280 236 M C 0.924 177.266 176.300 0.070 0.000 1.075 236 M CA -0.190 55.043 55.300 -0.111 0.000 0.989 236 M CB 0.690 33.131 32.600 -0.265 0.000 1.447 236 M HN 0.058 nan 8.290 nan 0.000 0.511 237 K N 1.217 121.621 120.400 0.005 0.000 2.152 237 K HA -0.157 4.148 4.320 -0.024 0.000 0.206 237 K C 1.831 178.348 176.600 -0.138 0.000 1.048 237 K CA 1.152 57.412 56.287 -0.046 0.000 0.933 237 K CB -0.356 32.125 32.500 -0.031 0.000 0.721 237 K HN 0.549 nan 8.250 nan 0.000 0.447 238 Q N 0.272 119.963 119.800 -0.182 0.000 2.482 238 Q HA -0.099 4.226 4.340 -0.024 0.000 0.209 238 Q C 0.397 176.108 176.000 -0.482 0.000 0.961 238 Q CA 1.088 56.699 55.803 -0.321 0.000 0.945 238 Q CB -0.070 28.456 28.738 -0.353 0.000 1.012 238 Q HN 0.483 nan 8.270 nan 0.000 0.515 239 H N 0.145 119.117 119.070 -0.163 0.000 2.592 239 H HA 0.191 4.733 4.556 -0.025 0.000 0.279 239 H C -0.523 174.605 175.328 -0.334 0.000 1.089 239 H CA -0.254 55.685 56.048 -0.181 0.000 1.150 239 H CB 0.728 30.361 29.762 -0.215 0.000 1.575 239 H HN 0.209 nan 8.280 nan 0.000 0.547 240 D N 1.040 121.152 120.400 -0.479 0.000 2.494 240 D HA -0.047 4.579 4.640 -0.024 0.000 0.217 240 D C 1.039 177.104 176.300 -0.391 0.000 1.153 240 D CA -0.534 52.967 54.000 -0.831 0.000 0.954 240 D CB -0.374 39.841 40.800 -0.975 0.000 1.034 240 D HN 0.083 nan 8.370 nan 0.000 0.518 241 F N 3.314 122.989 119.950 -0.459 0.000 2.095 241 F HA -0.194 4.319 4.527 -0.025 0.000 0.298 241 F C 1.223 176.791 175.800 -0.386 0.000 1.104 241 F CA 1.499 59.233 58.000 -0.444 0.000 1.232 241 F CB -0.237 38.408 39.000 -0.591 0.000 0.987 241 F HN 0.217 nan 8.300 nan 0.000 0.475 242 F N 1.111 120.947 119.950 -0.191 0.000 2.069 242 F HA -0.197 4.317 4.527 -0.023 0.000 0.298 242 F C 2.393 178.061 175.800 -0.220 0.000 1.113 242 F CA 1.943 59.806 58.000 -0.229 0.000 1.214 242 F CB -1.130 37.831 39.000 -0.066 0.000 0.978 242 F HN -0.120 nan 8.300 nan 0.000 0.474 243 K N 0.165 120.489 120.400 -0.128 0.000 2.155 243 K HA -0.100 4.206 4.320 -0.024 0.000 0.203 243 K C 2.258 178.804 176.600 -0.089 0.000 1.052 243 K CA 1.396 57.582 56.287 -0.169 0.000 0.948 243 K CB -0.427 31.890 32.500 -0.304 0.000 0.728 243 K HN 0.332 nan 8.250 nan 0.000 0.448 244 S N 0.916 116.488 115.700 -0.213 0.000 2.447 244 S HA -0.068 4.387 4.470 -0.024 0.000 0.233 244 S C 2.070 176.552 174.600 -0.198 0.000 1.006 244 S CA 0.890 58.972 58.200 -0.198 0.000 0.957 244 S CB -0.096 62.965 63.200 -0.231 0.000 0.773 244 S HN 0.266 nan 8.310 nan 0.000 0.507 245 A N 1.058 123.708 122.820 -0.283 0.000 2.208 245 A HA 0.394 4.700 4.320 -0.024 0.000 0.209 245 A C 1.031 178.622 177.584 0.012 0.000 1.161 245 A CA 0.161 52.093 52.037 -0.176 0.000 0.782 245 A CB -0.335 18.512 19.000 -0.255 0.000 0.816 245 A HN 0.504 nan 8.150 nan 0.000 0.477 246 M N -0.045 119.603 119.600 0.080 0.000 2.288 246 M HA 0.229 4.695 4.480 -0.024 0.000 0.334 246 M C -1.703 174.635 176.300 0.062 0.000 1.150 246 M CA -2.297 53.104 55.300 0.167 0.000 1.118 246 M CB 0.170 33.002 32.600 0.387 0.000 1.501 246 M HN -0.039 nan 8.290 nan 0.000 0.462 247 P HA 0.044 nan 4.420 nan 0.000 0.245 247 P C 0.432 177.816 177.300 0.140 0.000 1.203 247 P CA 0.824 63.988 63.100 0.105 0.000 0.792 247 P CB 0.306 31.965 31.700 -0.068 0.000 0.997 248 E N 0.514 120.759 120.200 0.076 0.000 2.153 248 E HA 0.160 4.496 4.350 -0.024 0.000 0.194 248 E C 1.396 178.034 176.600 0.063 0.000 0.988 248 E CA 1.313 57.751 56.400 0.063 0.000 0.811 248 E CB -0.721 29.005 29.700 0.044 0.000 0.746 248 E HN 0.341 nan 8.360 nan 0.000 0.466 249 G N -0.737 108.104 108.800 0.068 0.000 2.549 249 G HA2 -0.023 3.923 3.960 -0.024 0.000 0.404 249 G HA3 -0.023 3.923 3.960 -0.024 0.000 0.404 249 G C -1.220 173.734 174.900 0.090 0.000 1.292 249 G CA -0.574 44.529 45.100 0.006 0.000 0.935 249 G HN 0.271 nan 8.290 nan 0.000 0.512 250 Y N -2.139 118.235 120.300 0.123 0.000 2.588 250 Y HA 0.818 5.353 4.550 -0.024 0.000 0.343 250 Y C -0.261 175.742 175.900 0.172 0.000 1.065 250 Y CA -2.116 56.090 58.100 0.176 0.000 1.038 250 Y CB 1.144 39.778 38.460 0.289 0.000 1.297 250 Y HN 0.618 nan 8.280 nan 0.000 0.467 251 I N 2.806 123.615 120.570 0.397 0.000 2.342 251 I HA 0.294 4.449 4.170 -0.024 0.000 0.291 251 I C -0.375 175.969 176.117 0.379 0.000 1.010 251 I CA -0.329 61.149 61.300 0.298 0.000 1.308 251 I CB 1.157 39.273 38.000 0.192 0.000 1.400 251 I HN 0.827 nan 8.210 nan 0.000 0.488 252 Q N 6.042 126.055 119.800 0.355 0.000 2.333 252 Q HA 0.437 4.763 4.340 -0.024 0.000 0.265 252 Q C -1.152 174.979 176.000 0.219 0.000 0.989 252 Q CA -0.501 55.498 55.803 0.327 0.000 0.842 252 Q CB 1.643 30.634 28.738 0.422 0.000 1.262 252 Q HN 0.603 nan 8.270 nan 0.000 0.451 253 E N 3.203 123.511 120.200 0.181 0.000 2.212 253 E HA 0.557 4.892 4.350 -0.024 0.000 0.268 253 E C -1.043 175.643 176.600 0.144 0.000 0.902 253 E CA -0.796 55.688 56.400 0.140 0.000 0.779 253 E CB 2.017 31.782 29.700 0.109 0.000 1.172 253 E HN 0.450 nan 8.360 nan 0.000 0.409 254 R N 0.921 121.494 120.500 0.122 0.000 2.740 254 R HA 0.500 4.825 4.340 -0.024 0.000 0.273 254 R C -1.100 175.222 176.300 0.037 0.000 0.998 254 R CA -0.815 55.350 56.100 0.108 0.000 0.900 254 R CB 2.435 32.812 30.300 0.128 0.000 1.223 254 R HN 0.408 nan 8.270 nan 0.000 0.466 255 T N 2.448 116.998 114.554 -0.006 0.000 2.807 255 T HA 0.541 4.876 4.350 -0.024 0.000 0.279 255 T C -0.069 174.437 174.700 -0.323 0.000 0.993 255 T CA -0.502 61.476 62.100 -0.204 0.000 0.970 255 T CB 1.052 69.728 68.868 -0.320 0.000 0.950 255 T HN 0.310 nan 8.240 nan 0.000 0.441 256 I N 3.295 123.580 120.570 -0.475 0.000 2.410 256 I HA 0.396 4.552 4.170 -0.024 0.000 0.286 256 I C -1.023 174.683 176.117 -0.684 0.000 1.009 256 I CA -0.745 60.171 61.300 -0.642 0.000 1.111 256 I CB 1.094 38.651 38.000 -0.738 0.000 1.262 256 I HN 0.521 nan 8.210 nan 0.000 0.443 257 F N 5.992 125.766 119.950 -0.293 0.000 2.391 257 F HA 0.414 4.926 4.527 -0.024 0.000 0.359 257 F C -0.139 175.512 175.800 -0.249 0.000 1.122 257 F CA -0.435 57.475 58.000 -0.150 0.000 1.120 257 F CB 0.595 39.620 39.000 0.041 0.000 1.142 257 F HN 0.220 nan 8.300 nan 0.000 0.483 258 F N 2.958 122.945 119.950 0.062 0.000 2.390 258 F HA 0.284 4.796 4.527 -0.025 0.000 0.361 258 F C 0.592 176.440 175.800 0.080 0.000 1.124 258 F CA -0.980 57.045 58.000 0.043 0.000 1.149 258 F CB 0.760 39.761 39.000 0.001 0.000 1.160 258 F HN 0.303 nan 8.300 nan 0.000 0.501 259 K N 3.537 124.090 120.400 0.255 0.000 2.524 259 K HA -0.047 4.258 4.320 -0.024 0.000 0.279 259 K C 0.398 177.087 176.600 0.149 0.000 0.993 259 K CA 0.590 57.007 56.287 0.217 0.000 1.030 259 K CB 0.086 32.729 32.500 0.238 0.000 0.891 259 K HN 0.689 nan 8.250 nan 0.000 0.488 260 D N 1.362 121.821 120.400 0.099 0.000 3.076 260 D HA -0.213 4.412 4.640 -0.024 0.000 0.218 260 D C -0.385 175.941 176.300 0.043 0.000 1.156 260 D CA 1.460 55.497 54.000 0.060 0.000 0.921 260 D CB -0.595 40.242 40.800 0.061 0.000 1.113 260 D HN 0.715 nan 8.370 nan 0.000 0.418 261 D N -1.941 118.479 120.400 0.033 0.000 3.057 261 D HA 0.533 5.158 4.640 -0.024 0.000 0.328 261 D C 0.535 176.686 176.300 -0.248 0.000 1.317 261 D CA 0.286 54.254 54.000 -0.054 0.000 0.973 261 D CB 0.625 41.444 40.800 0.030 0.000 1.424 261 D HN -0.004 nan 8.370 nan 0.000 0.569 262 G N -0.703 107.605 108.800 -0.819 0.000 2.535 262 G HA2 0.485 4.430 3.960 -0.024 0.000 0.282 262 G HA3 0.485 4.430 3.960 -0.024 0.000 0.282 262 G C -0.434 173.957 174.900 -0.847 0.000 1.350 262 G CA -0.248 44.057 45.100 -1.325 0.000 1.039 262 G HN 0.628 nan 8.290 nan 0.000 0.509 263 N N -2.679 115.719 118.700 -0.505 0.000 2.229 263 N HA 0.471 5.197 4.740 -0.024 0.000 0.298 263 N C -1.751 173.920 175.510 0.269 0.000 1.114 263 N CA -0.838 52.159 53.050 -0.089 0.000 0.776 263 N CB 1.561 39.880 38.487 -0.280 0.000 1.501 263 N HN 0.319 nan 8.380 nan 0.000 0.474 264 Y N 0.161 120.583 120.300 0.203 0.000 2.361 264 Y HA 0.497 5.032 4.550 -0.025 0.000 0.332 264 Y C 0.086 175.970 175.900 -0.026 0.000 1.101 264 Y CA -0.979 57.219 58.100 0.163 0.000 1.137 264 Y CB 1.463 40.049 38.460 0.211 0.000 1.207 264 Y HN 0.428 nan 8.280 nan 0.000 0.463 265 K N 1.712 122.207 120.400 0.159 0.000 2.376 265 K HA 0.566 4.871 4.320 -0.024 0.000 0.257 265 K C -0.669 175.968 176.600 0.062 0.000 0.939 265 K CA -0.696 55.625 56.287 0.057 0.000 0.809 265 K CB 1.804 34.319 32.500 0.025 0.000 1.121 265 K HN 0.763 nan 8.250 nan 0.000 0.425 266 T N -0.082 114.509 114.554 0.063 0.000 2.893 266 T HA 0.555 4.891 4.350 -0.024 0.000 0.291 266 T C -0.679 174.063 174.700 0.071 0.000 1.028 266 T CA -1.020 61.117 62.100 0.062 0.000 0.995 266 T CB 1.959 70.879 68.868 0.086 0.000 1.051 266 T HN 0.573 nan 8.240 nan 0.000 0.470 267 R N 0.974 121.511 120.500 0.062 0.000 2.574 267 R HA 0.725 5.050 4.340 -0.024 0.000 0.288 267 R C -1.684 174.663 176.300 0.078 0.000 1.004 267 R CA -0.658 55.488 56.100 0.077 0.000 0.895 267 R CB 1.743 32.079 30.300 0.060 0.000 1.191 267 R HN 1.040 nan 8.270 nan 0.000 0.444 268 A N 3.419 126.304 122.820 0.108 0.000 2.498 268 A HA 0.509 4.814 4.320 -0.024 0.000 0.298 268 A C -1.357 176.285 177.584 0.097 0.000 1.075 268 A CA -0.777 51.319 52.037 0.099 0.000 0.714 268 A CB 1.820 20.894 19.000 0.122 0.000 1.299 268 A HN 0.775 nan 8.150 nan 0.000 0.407 269 E N 0.635 120.867 120.200 0.054 0.000 2.158 269 E HA 0.515 4.851 4.350 -0.024 0.000 0.271 269 E C -1.319 175.253 176.600 -0.047 0.000 0.911 269 E CA -0.650 55.761 56.400 0.019 0.000 0.767 269 E CB 2.165 31.876 29.700 0.019 0.000 1.120 269 E HN 0.336 nan 8.360 nan 0.000 0.405 270 V N 4.565 124.372 119.914 -0.178 0.000 2.378 270 V HA 0.443 4.548 4.120 -0.024 0.000 0.288 270 V C -0.244 175.657 176.094 -0.321 0.000 1.016 270 V CA -0.595 61.520 62.300 -0.308 0.000 0.840 270 V CB 0.776 32.245 31.823 -0.589 0.000 0.994 270 V HN 0.695 nan 8.190 nan 0.000 0.431 271 K N 3.305 123.592 120.400 -0.188 0.000 2.607 271 K HA 0.581 4.886 4.320 -0.024 0.000 0.287 271 K C -1.599 174.942 176.600 -0.099 0.000 0.996 271 K CA -0.934 55.299 56.287 -0.090 0.000 0.876 271 K CB 1.418 33.906 32.500 -0.020 0.000 1.496 271 K HN 0.200 nan 8.250 nan 0.000 0.415 272 F N 1.535 121.467 119.950 -0.030 0.000 2.412 272 F HA 0.232 4.745 4.527 -0.025 0.000 0.348 272 F C 0.160 175.948 175.800 -0.021 0.000 1.102 272 F CA 0.231 58.213 58.000 -0.030 0.000 1.196 272 F CB 1.259 40.226 39.000 -0.055 0.000 1.144 272 F HN 0.369 nan 8.300 nan 0.000 0.541 273 E N 2.567 122.849 120.200 0.138 0.000 2.186 273 E HA 0.424 4.759 4.350 -0.024 0.000 0.255 273 E C 0.568 177.232 176.600 0.106 0.000 0.881 273 E CA -0.276 56.180 56.400 0.093 0.000 0.752 273 E CB 1.420 31.146 29.700 0.042 0.000 1.176 273 E HN 0.854 nan 8.360 nan 0.000 0.421 274 G N 4.479 113.338 108.800 0.097 0.000 2.591 274 G HA2 -0.400 3.545 3.960 -0.024 0.000 0.298 274 G HA3 -0.400 3.545 3.960 -0.024 0.000 0.298 274 G C 0.615 175.597 174.900 0.136 0.000 1.195 274 G CA 0.592 45.739 45.100 0.078 0.000 0.989 274 G HN 0.721 nan 8.290 nan 0.000 0.551 275 D N 0.398 120.869 120.400 0.117 0.000 2.340 275 D HA 0.193 4.818 4.640 -0.024 0.000 0.220 275 D C 1.008 177.453 176.300 0.241 0.000 1.039 275 D CA 1.302 55.394 54.000 0.153 0.000 0.866 275 D CB -0.254 40.589 40.800 0.072 0.000 0.913 275 D HN 0.455 nan 8.370 nan 0.000 0.523 276 T N 1.780 116.439 114.554 0.175 0.000 2.794 276 T HA 0.280 4.615 4.350 -0.024 0.000 0.280 276 T C -0.286 174.316 174.700 -0.163 0.000 0.987 276 T CA -0.822 61.299 62.100 0.035 0.000 0.993 276 T CB 1.923 70.797 68.868 0.010 0.000 0.939 276 T HN 0.043 nan 8.240 nan 0.000 0.449 277 L N 5.370 126.389 121.223 -0.341 0.000 2.281 277 L HA 0.516 4.841 4.340 -0.024 0.000 0.285 277 L C -0.897 175.859 176.870 -0.190 0.000 1.074 277 L CA -0.177 54.342 54.840 -0.536 0.000 0.817 277 L CB 0.465 42.280 42.059 -0.407 0.000 1.168 277 L HN 0.400 nan 8.230 nan 0.000 0.434 278 V N 5.207 125.021 119.914 -0.166 0.000 2.555 278 V HA 0.416 4.521 4.120 -0.024 0.000 0.302 278 V C -0.157 175.913 176.094 -0.039 0.000 1.038 278 V CA -0.878 61.384 62.300 -0.063 0.000 0.887 278 V CB 1.958 33.756 31.823 -0.042 0.000 0.991 278 V HN 0.798 nan 8.190 nan 0.000 0.434 279 N N 3.858 122.568 118.700 0.015 0.000 2.524 279 N HA 0.401 5.127 4.740 -0.024 0.000 0.261 279 N C -0.770 174.773 175.510 0.055 0.000 0.998 279 N CA -0.506 52.568 53.050 0.040 0.000 0.915 279 N CB 1.117 39.661 38.487 0.096 0.000 1.187 279 N HN 0.609 nan 8.380 nan 0.000 0.507 280 R N 3.592 124.114 120.500 0.037 0.000 2.343 280 R HA 0.559 4.884 4.340 -0.024 0.000 0.320 280 R C -0.542 175.781 176.300 0.038 0.000 0.956 280 R CA -0.622 55.500 56.100 0.037 0.000 0.836 280 R CB 1.265 31.578 30.300 0.022 0.000 1.151 280 R HN 0.523 nan 8.270 nan 0.000 0.450 281 I N 1.685 122.275 120.570 0.033 0.000 2.545 281 I HA 0.305 4.460 4.170 -0.024 0.000 0.292 281 I C -0.259 175.850 176.117 -0.014 0.000 1.040 281 I CA -0.792 60.523 61.300 0.027 0.000 1.068 281 I CB 2.434 40.457 38.000 0.039 0.000 1.251 281 I HN 0.387 nan 8.210 nan 0.000 0.424 282 E N 5.863 126.053 120.200 -0.016 0.000 2.183 282 E HA 0.668 5.003 4.350 -0.024 0.000 0.271 282 E C -1.216 175.350 176.600 -0.057 0.000 0.919 282 E CA -0.800 55.569 56.400 -0.053 0.000 0.781 282 E CB 3.088 32.768 29.700 -0.033 0.000 1.140 282 E HN 0.398 nan 8.360 nan 0.000 0.402 283 L N 2.514 123.666 121.223 -0.118 0.000 2.386 283 L HA 0.576 4.902 4.340 -0.024 0.000 0.271 283 L C -1.460 175.348 176.870 -0.103 0.000 0.993 283 L CA -0.854 53.919 54.840 -0.113 0.000 0.819 283 L CB 1.423 43.370 42.059 -0.186 0.000 1.294 283 L HN 0.329 nan 8.230 nan 0.000 0.414 284 K N 3.167 123.556 120.400 -0.018 0.000 2.426 284 K HA 0.739 5.044 4.320 -0.024 0.000 0.254 284 K C -0.791 175.897 176.600 0.148 0.000 0.936 284 K CA -0.302 56.006 56.287 0.036 0.000 0.801 284 K CB 2.032 34.555 32.500 0.038 0.000 1.139 284 K HN 0.665 nan 8.250 nan 0.000 0.424 285 G N 4.585 113.519 108.800 0.223 0.000 2.415 285 G HA2 0.690 4.635 3.960 -0.024 0.000 0.327 285 G HA3 0.690 4.635 3.960 -0.024 0.000 0.327 285 G C -0.768 174.386 174.900 0.423 0.000 1.182 285 G CA -0.808 44.588 45.100 0.494 0.000 0.924 285 G HN 0.733 nan 8.290 nan 0.000 0.470 286 I N -1.353 119.447 120.570 0.383 0.000 2.969 286 I HA 0.670 4.825 4.170 -0.024 0.000 0.307 286 I C -0.617 175.533 176.117 0.055 0.000 1.149 286 I CA -0.981 60.447 61.300 0.214 0.000 1.008 286 I CB 2.704 40.769 38.000 0.108 0.000 1.232 286 I HN 0.462 nan 8.210 nan 0.000 0.435 287 D N 1.090 121.518 120.400 0.047 0.000 3.041 287 D HA -0.196 4.430 4.640 -0.024 0.000 0.220 287 D C -0.580 175.638 176.300 -0.137 0.000 1.157 287 D CA 1.146 55.114 54.000 -0.054 0.000 0.876 287 D CB -1.496 39.245 40.800 -0.098 0.000 1.107 287 D HN 0.475 nan 8.370 nan 0.000 0.422 288 F N 0.881 120.854 119.950 0.038 0.000 2.429 288 F HA 0.236 4.749 4.527 -0.023 0.000 0.348 288 F C 1.595 177.395 175.800 -0.001 0.000 1.109 288 F CA 0.001 58.002 58.000 0.003 0.000 1.232 288 F CB 0.690 39.675 39.000 -0.025 0.000 1.157 288 F HN -0.404 nan 8.300 nan 0.000 0.564 289 K N 2.480 122.976 120.400 0.159 0.000 2.234 289 K HA 0.110 4.415 4.320 -0.024 0.000 0.282 289 K C 0.811 177.456 176.600 0.075 0.000 1.039 289 K CA -0.304 56.036 56.287 0.088 0.000 0.928 289 K CB 0.992 33.522 32.500 0.051 0.000 1.039 289 K HN 0.653 nan 8.250 nan 0.000 0.470 290 E N 1.149 121.383 120.200 0.057 0.000 2.160 290 E HA -0.227 4.109 4.350 -0.024 0.000 0.195 290 E C 0.634 177.237 176.600 0.005 0.000 0.991 290 E CA 1.083 57.502 56.400 0.031 0.000 0.810 290 E CB 0.151 29.873 29.700 0.038 0.000 0.742 290 E HN 0.482 nan 8.360 nan 0.000 0.466 291 D N -0.134 120.273 120.400 0.013 0.000 2.440 291 D HA 0.092 4.717 4.640 -0.024 0.000 0.216 291 D C 0.409 176.710 176.300 0.003 0.000 1.150 291 D CA 0.003 54.006 54.000 0.005 0.000 0.832 291 D CB 0.279 41.086 40.800 0.011 0.000 0.992 291 D HN 0.052 nan 8.370 nan 0.000 0.502 292 G N -0.034 108.769 108.800 0.005 0.000 2.588 292 G HA2 -0.016 3.930 3.960 -0.024 0.000 0.278 292 G HA3 -0.016 3.930 3.960 -0.024 0.000 0.278 292 G C 1.068 175.951 174.900 -0.029 0.000 1.307 292 G CA -0.347 44.757 45.100 0.007 0.000 1.016 292 G HN 0.052 nan 8.290 nan 0.000 0.503 293 N N -0.850 117.834 118.700 -0.027 0.000 2.381 293 N HA -0.074 4.652 4.740 -0.024 0.000 0.182 293 N C 1.938 177.354 175.510 -0.157 0.000 1.025 293 N CA 0.598 53.613 53.050 -0.058 0.000 0.888 293 N CB 0.010 38.486 38.487 -0.018 0.000 0.965 293 N HN 0.345 nan 8.380 nan 0.000 0.438 294 I N 0.621 121.063 120.570 -0.214 0.000 2.405 294 I HA -0.053 4.103 4.170 -0.024 0.000 0.236 294 I C 2.123 177.930 176.117 -0.516 0.000 1.071 294 I CA 0.556 61.607 61.300 -0.414 0.000 1.398 294 I CB -0.473 37.186 38.000 -0.567 0.000 1.162 294 I HN -0.059 nan 8.210 nan 0.000 0.432 295 L N 0.340 121.323 121.223 -0.401 0.000 2.275 295 L HA -0.073 4.253 4.340 -0.024 0.000 0.215 295 L C 2.156 178.838 176.870 -0.313 0.000 1.119 295 L CA 1.126 55.724 54.840 -0.404 0.000 0.790 295 L CB -0.916 41.005 42.059 -0.230 0.000 0.919 295 L HN 0.421 nan 8.230 nan 0.000 0.443 296 G N -2.817 105.858 108.800 -0.209 0.000 2.985 296 G HA2 -0.081 3.864 3.960 -0.024 0.000 0.209 296 G HA3 -0.081 3.864 3.960 -0.024 0.000 0.209 296 G C 0.362 175.256 174.900 -0.011 0.000 1.165 296 G CA -0.261 44.791 45.100 -0.079 0.000 0.776 296 G HN 0.536 nan 8.290 nan 0.000 0.541 297 H N -0.259 118.739 119.070 -0.121 0.000 2.677 297 H HA -0.113 4.428 4.556 -0.024 0.000 0.321 297 H C 0.568 175.859 175.328 -0.062 0.000 1.171 297 H CA 1.304 57.288 56.048 -0.107 0.000 1.139 297 H CB -1.191 28.506 29.762 -0.107 0.000 1.515 297 H HN 0.500 nan 8.280 nan 0.000 0.423 298 K N 0.619 121.023 120.400 0.007 0.000 2.399 298 K HA 0.296 4.602 4.320 -0.024 0.000 0.204 298 K C 0.728 177.343 176.600 0.025 0.000 1.023 298 K CA -0.048 56.251 56.287 0.021 0.000 1.127 298 K CB 1.166 33.671 32.500 0.008 0.000 0.856 298 K HN 0.145 nan 8.250 nan 0.000 0.514 299 L N 1.494 122.730 121.223 0.021 0.000 2.343 299 L HA 0.269 4.594 4.340 -0.024 0.000 0.275 299 L C 0.476 177.392 176.870 0.078 0.000 1.056 299 L CA -0.749 54.112 54.840 0.036 0.000 0.804 299 L CB 1.147 43.196 42.059 -0.017 0.000 1.203 299 L HN 0.154 nan 8.230 nan 0.000 0.440 300 E N 1.318 121.569 120.200 0.086 0.000 2.413 300 E HA -0.067 4.268 4.350 -0.024 0.000 0.263 300 E C -1.475 175.211 176.600 0.143 0.000 1.015 300 E CA -0.033 56.432 56.400 0.107 0.000 0.916 300 E CB 0.572 30.322 29.700 0.084 0.000 0.947 300 E HN 0.413 nan 8.360 nan 0.000 0.440 301 Y N 5.554 125.885 120.300 0.051 0.000 2.587 301 Y HA 0.168 4.702 4.550 -0.027 0.000 0.328 301 Y C -0.035 175.889 175.900 0.040 0.000 0.980 301 Y CA -0.788 57.345 58.100 0.055 0.000 1.272 301 Y CB 0.412 38.900 38.460 0.048 0.000 1.094 301 Y HN 0.494 nan 8.280 nan 0.000 0.503 302 N N 5.260 123.922 118.700 -0.064 0.000 2.950 302 N HA -0.046 4.679 4.740 -0.024 0.000 0.313 302 N C -0.024 175.508 175.510 0.037 0.000 1.213 302 N CA 0.404 53.456 53.050 0.005 0.000 1.184 302 N CB 0.142 38.615 38.487 -0.023 0.000 1.454 302 N HN 0.776 nan 8.380 nan 0.000 0.532 308 T N -1.969 112.634 114.554 0.082 0.000 2.868 308 T HA 0.179 4.514 4.350 -0.024 0.000 0.292 308 T C 0.828 175.584 174.700 0.093 0.000 1.028 308 T CA -0.127 62.017 62.100 0.073 0.000 1.059 308 T CB 1.763 70.661 68.868 0.050 0.000 0.991 308 T HN 0.201 nan 8.240 nan 0.000 0.531 309 E N 0.419 120.670 120.200 0.085 0.000 2.118 309 E HA -0.168 4.168 4.350 -0.024 0.000 0.195 309 E C 2.184 178.833 176.600 0.082 0.000 0.992 309 E CA 1.279 57.738 56.400 0.098 0.000 0.804 309 E CB 0.077 29.820 29.700 0.072 0.000 0.741 309 E HN 0.681 nan 8.360 nan 0.000 0.458 310 E N 0.605 120.834 120.200 0.048 0.000 2.031 310 E HA -0.225 4.110 4.350 -0.024 0.000 0.193 310 E C 2.157 178.759 176.600 0.002 0.000 0.994 310 E CA 1.148 57.559 56.400 0.018 0.000 0.800 310 E CB -0.209 29.491 29.700 -0.000 0.000 0.752 310 E HN 0.412 nan 8.360 nan 0.000 0.447 311 Q N 0.331 120.134 119.800 0.006 0.000 2.050 311 Q HA -0.121 4.204 4.340 -0.024 0.000 0.202 311 Q C 2.434 178.460 176.000 0.044 0.000 0.980 311 Q CA 1.142 56.911 55.803 -0.056 0.000 0.840 311 Q CB -0.223 28.542 28.738 0.045 0.000 0.898 311 Q HN 0.304 nan 8.270 nan 0.000 0.424 312 I N 0.703 121.398 120.570 0.209 0.000 2.208 312 I HA -0.298 3.858 4.170 -0.024 0.000 0.245 312 I C 2.407 178.705 176.117 0.301 0.000 1.097 312 I CA 1.005 62.508 61.300 0.339 0.000 1.363 312 I CB -0.423 37.751 38.000 0.290 0.000 1.051 312 I HN 0.183 nan 8.210 nan 0.000 0.413 313 A N 0.396 123.311 122.820 0.158 0.000 1.930 313 A HA -0.204 4.101 4.320 -0.024 0.000 0.217 313 A C 2.193 179.806 177.584 0.048 0.000 1.175 313 A CA 1.517 53.604 52.037 0.085 0.000 0.627 313 A CB -0.511 18.513 19.000 0.039 0.000 0.815 313 A HN 0.443 nan 8.150 nan 0.000 0.443 314 E N -0.983 119.207 120.200 -0.016 0.000 2.077 314 E HA -0.173 4.163 4.350 -0.024 0.000 0.193 314 E C 1.645 178.256 176.600 0.018 0.000 0.989 314 E CA 1.338 57.686 56.400 -0.087 0.000 0.800 314 E CB -0.303 29.235 29.700 -0.270 0.000 0.746 314 E HN 0.776 nan 8.360 nan 0.000 0.452 315 F N 1.124 121.217 119.950 0.237 0.000 2.206 315 F HA -0.110 4.404 4.527 -0.022 0.000 0.298 315 F C 2.510 178.604 175.800 0.490 0.000 1.090 315 F CA 0.726 58.974 58.000 0.413 0.000 1.323 315 F CB 0.033 39.271 39.000 0.396 0.000 1.028 315 F HN -0.108 nan 8.300 nan 0.000 0.492 316 K N 0.940 121.584 120.400 0.407 0.000 2.057 316 K HA -0.218 4.088 4.320 -0.024 0.000 0.207 316 K C 1.771 178.354 176.600 -0.028 0.000 1.049 316 K CA 1.806 57.984 56.287 -0.182 0.000 0.931 316 K CB -0.129 32.054 32.500 -0.528 0.000 0.714 316 K HN 0.262 nan 8.250 nan 0.000 0.440 317 E N -0.120 120.108 120.200 0.047 0.000 2.077 317 E HA -0.198 4.137 4.350 -0.024 0.000 0.193 317 E C 1.949 178.635 176.600 0.143 0.000 0.989 317 E CA 1.131 57.567 56.400 0.061 0.000 0.800 317 E CB -0.119 29.606 29.700 0.041 0.000 0.746 317 E HN 0.455 nan 8.360 nan 0.000 0.452 318 A N 0.922 123.897 122.820 0.259 0.000 1.873 318 A HA -0.187 4.118 4.320 -0.024 0.000 0.215 318 A C 1.993 179.790 177.584 0.356 0.000 1.186 318 A CA 1.087 53.342 52.037 0.363 0.000 0.616 318 A CB -0.807 18.534 19.000 0.567 0.000 0.823 318 A HN 0.361 nan 8.150 nan 0.000 0.442 319 F N 1.564 121.527 119.950 0.022 0.000 2.120 319 F HA -0.216 4.297 4.527 -0.025 0.000 0.300 319 F C 2.432 178.223 175.800 -0.016 0.000 1.095 319 F CA 2.026 59.813 58.000 -0.354 0.000 1.249 319 F CB -0.227 38.544 39.000 -0.381 0.000 0.995 319 F HN 0.198 nan 8.300 nan 0.000 0.480 320 S N 0.749 116.544 115.700 0.157 0.000 2.442 320 S HA -0.121 4.334 4.470 -0.024 0.000 0.236 320 S C 1.989 176.584 174.600 -0.008 0.000 1.007 320 S CA 1.164 59.418 58.200 0.090 0.000 0.965 320 S CB -0.467 62.799 63.200 0.110 0.000 0.773 320 S HN 0.397 nan 8.310 nan 0.000 0.504 321 L N -0.408 120.808 121.223 -0.011 0.000 2.201 321 L HA -0.053 4.272 4.340 -0.024 0.000 0.212 321 L C 1.831 178.548 176.870 -0.254 0.000 1.105 321 L CA 1.165 55.925 54.840 -0.132 0.000 0.775 321 L CB -0.484 41.466 42.059 -0.180 0.000 0.913 321 L HN 0.296 nan 8.230 nan 0.000 0.440 322 F N -0.481 119.332 119.950 -0.229 0.000 2.219 322 F HA -0.067 4.445 4.527 -0.026 0.000 0.294 322 F C 1.390 177.015 175.800 -0.292 0.000 1.086 322 F CA 0.305 58.148 58.000 -0.262 0.000 1.330 322 F CB -0.124 38.663 39.000 -0.357 0.000 1.047 322 F HN -0.038 nan 8.300 nan 0.000 0.495 323 D N 1.024 121.291 120.400 -0.222 0.000 2.600 323 D HA 0.011 4.636 4.640 -0.024 0.000 0.226 323 D C 1.192 177.453 176.300 -0.066 0.000 1.119 323 D CA 0.176 54.054 54.000 -0.204 0.000 1.051 323 D CB 0.080 40.703 40.800 -0.295 0.000 1.106 323 D HN -0.094 nan 8.370 nan 0.000 0.491 324 K N 1.297 121.667 120.400 -0.050 0.000 2.103 324 K HA -0.136 4.170 4.320 -0.024 0.000 0.207 324 K C 1.025 177.620 176.600 -0.009 0.000 1.048 324 K CA 1.094 57.362 56.287 -0.032 0.000 0.930 324 K CB -0.076 32.404 32.500 -0.034 0.000 0.716 324 K HN 0.526 nan 8.250 nan 0.000 0.444 325 D N -1.070 119.329 120.400 -0.001 0.000 2.349 325 D HA 0.068 4.694 4.640 -0.024 0.000 0.214 325 D C 0.919 177.233 176.300 0.023 0.000 1.063 325 D CA 0.498 54.504 54.000 0.010 0.000 0.847 325 D CB -0.109 40.696 40.800 0.009 0.000 0.933 325 D HN 0.182 nan 8.370 nan 0.000 0.513 326 G N 2.127 110.949 108.800 0.036 0.000 2.225 326 G HA2 -0.322 3.624 3.960 -0.024 0.000 0.267 326 G HA3 -0.322 3.624 3.960 -0.024 0.000 0.267 326 G C 0.531 175.447 174.900 0.027 0.000 1.024 326 G CA 0.601 45.738 45.100 0.062 0.000 0.784 326 G HN 0.570 nan 8.290 nan 0.000 0.507 327 D N -0.582 119.832 120.400 0.024 0.000 2.339 327 D HA 0.332 4.957 4.640 -0.024 0.000 0.217 327 D C 1.731 178.026 176.300 -0.008 0.000 1.050 327 D CA 0.549 54.553 54.000 0.006 0.000 0.856 327 D CB -0.535 40.279 40.800 0.023 0.000 0.922 327 D HN 1.529 nan 8.370 nan 0.000 0.518 328 G N -0.885 107.931 108.800 0.026 0.000 2.141 328 G HA2 -0.212 3.733 3.960 -0.024 0.000 0.242 328 G HA3 -0.212 3.733 3.960 -0.024 0.000 0.242 328 G C 0.203 175.294 174.900 0.318 0.000 0.982 328 G CA 0.405 45.546 45.100 0.068 0.000 0.662 328 G HN 0.704 nan 8.290 nan 0.000 0.527 329 T N -0.239 114.475 114.554 0.266 0.000 2.916 329 T HA 0.626 4.962 4.350 -0.024 0.000 0.305 329 T C -0.535 174.230 174.700 0.107 0.000 1.119 329 T CA -0.564 61.693 62.100 0.263 0.000 1.008 329 T CB 1.157 70.120 68.868 0.158 0.000 1.129 329 T HN 0.496 nan 8.240 nan 0.000 0.480 330 I N 4.299 124.906 120.570 0.061 0.000 2.321 330 I HA 0.341 4.496 4.170 -0.024 0.000 0.291 330 I C 1.120 177.249 176.117 0.019 0.000 0.998 330 I CA -0.688 60.590 61.300 -0.036 0.000 1.227 330 I CB 1.660 39.587 38.000 -0.121 0.000 1.368 330 I HN 0.688 nan 8.210 nan 0.000 0.466 331 T N 0.039 114.604 114.554 0.018 0.000 2.862 331 T HA 0.185 4.520 4.350 -0.024 0.000 0.276 331 T C 1.393 176.109 174.700 0.027 0.000 0.974 331 T CA -0.120 61.996 62.100 0.025 0.000 0.966 331 T CB 1.394 70.275 68.868 0.022 0.000 1.072 331 T HN 0.721 nan 8.240 nan 0.000 0.538 332 T N -1.487 113.082 114.554 0.025 0.000 2.788 332 T HA -0.142 4.193 4.350 -0.024 0.000 0.268 332 T C 1.762 176.477 174.700 0.026 0.000 1.044 332 T CA 1.241 63.357 62.100 0.027 0.000 1.139 332 T CB -0.456 68.424 68.868 0.021 0.000 0.867 332 T HN 0.709 nan 8.240 nan 0.000 0.454 333 K N 1.223 121.635 120.400 0.020 0.000 2.032 333 K HA -0.172 4.134 4.320 -0.024 0.000 0.209 333 K C 2.394 179.004 176.600 0.016 0.000 1.048 333 K CA 1.752 58.048 56.287 0.015 0.000 0.927 333 K CB -0.158 32.348 32.500 0.010 0.000 0.712 333 K HN 0.539 nan 8.250 nan 0.000 0.441 334 E N 0.461 120.673 120.200 0.020 0.000 2.072 334 E HA -0.198 4.137 4.350 -0.024 0.000 0.191 334 E C 1.996 178.631 176.600 0.059 0.000 0.985 334 E CA 1.003 57.417 56.400 0.022 0.000 0.801 334 E CB -0.091 29.616 29.700 0.011 0.000 0.750 334 E HN 0.182 nan 8.360 nan 0.000 0.452 335 L N 0.669 121.947 121.223 0.091 0.000 2.083 335 L HA -0.037 4.289 4.340 -0.024 0.000 0.209 335 L C 2.137 179.065 176.870 0.097 0.000 1.083 335 L CA 2.120 57.052 54.840 0.154 0.000 0.752 335 L CB -0.812 41.320 42.059 0.122 0.000 0.899 335 L HN 0.096 nan 8.230 nan 0.000 0.433 336 G N -1.990 106.842 108.800 0.054 0.000 2.408 336 G HA2 -0.223 3.722 3.960 -0.024 0.000 0.217 336 G HA3 -0.223 3.722 3.960 -0.024 0.000 0.217 336 G C 1.436 176.344 174.900 0.012 0.000 1.150 336 G CA 1.075 46.194 45.100 0.032 0.000 0.776 336 G HN 0.420 nan 8.290 nan 0.000 0.542 337 T N 0.890 115.445 114.554 0.002 0.000 2.684 337 T HA -0.131 4.205 4.350 -0.024 0.000 0.267 337 T C 2.551 177.222 174.700 -0.049 0.000 1.036 337 T CA 1.347 63.433 62.100 -0.024 0.000 1.148 337 T CB -0.266 68.583 68.868 -0.030 0.000 0.863 337 T HN 0.067 nan 8.240 nan 0.000 0.436 338 V N 1.408 121.287 119.914 -0.058 0.000 2.307 338 V HA -0.162 3.943 4.120 -0.024 0.000 0.245 338 V C 2.480 178.529 176.094 -0.076 0.000 1.045 338 V CA 1.649 63.872 62.300 -0.128 0.000 1.024 338 V CB -0.573 31.102 31.823 -0.247 0.000 0.651 338 V HN 0.492 nan 8.190 nan 0.000 0.449 339 M N -0.822 118.773 119.600 -0.008 0.000 2.117 339 M HA -0.157 4.309 4.480 -0.024 0.000 0.262 339 M C 2.437 178.730 176.300 -0.012 0.000 1.065 339 M CA 1.749 57.053 55.300 0.006 0.000 1.114 339 M CB -0.475 32.149 32.600 0.040 0.000 1.361 339 M HN 0.203 nan 8.290 nan 0.000 0.408 340 R N 0.099 120.591 120.500 -0.014 0.000 2.120 340 R HA -0.108 4.217 4.340 -0.024 0.000 0.234 340 R C 2.447 178.730 176.300 -0.029 0.000 1.123 340 R CA 1.797 57.888 56.100 -0.016 0.000 0.975 340 R CB -0.535 29.757 30.300 -0.013 0.000 0.866 340 R HN 0.471 nan 8.270 nan 0.000 0.446 341 S N 0.581 116.248 115.700 -0.054 0.000 2.447 341 S HA -0.047 4.408 4.470 -0.024 0.000 0.233 341 S C 1.726 176.277 174.600 -0.081 0.000 1.006 341 S CA 0.813 58.964 58.200 -0.081 0.000 0.957 341 S CB -0.080 63.048 63.200 -0.119 0.000 0.773 341 S HN 0.264 nan 8.310 nan 0.000 0.507 342 L N 0.693 121.878 121.223 -0.064 0.000 2.667 342 L HA 0.389 4.714 4.340 -0.024 0.000 0.232 342 L C 1.566 178.431 176.870 -0.009 0.000 1.138 342 L CA 0.284 55.096 54.840 -0.047 0.000 0.921 342 L CB -0.075 41.939 42.059 -0.074 0.000 1.180 342 L HN 0.591 nan 8.230 nan 0.000 0.487 343 G N 0.226 109.025 108.800 -0.001 0.000 2.131 343 G HA2 -0.221 3.724 3.960 -0.024 0.000 0.223 343 G HA3 -0.221 3.724 3.960 -0.024 0.000 0.223 343 G C -0.023 174.878 174.900 0.002 0.000 0.990 343 G CA -0.367 44.737 45.100 0.008 0.000 0.671 343 G HN 0.425 nan 8.290 nan 0.000 0.521 344 Q N -0.130 119.671 119.800 0.001 0.000 2.337 344 Q HA 0.514 4.840 4.340 -0.024 0.000 0.266 344 Q C -0.414 175.590 176.000 0.008 0.000 1.023 344 Q CA -0.740 55.067 55.803 0.006 0.000 0.829 344 Q CB 1.323 30.068 28.738 0.011 0.000 1.306 344 Q HN 0.272 nan 8.270 nan 0.000 0.449 345 N N 3.061 121.766 118.700 0.009 0.000 2.757 345 N HA 0.208 4.933 4.740 -0.024 0.000 0.296 345 N C -2.399 173.117 175.510 0.010 0.000 1.874 345 N CA -0.890 52.165 53.050 0.008 0.000 0.885 345 N CB 1.009 39.499 38.487 0.005 0.000 1.242 345 N HN 0.482 nan 8.380 nan 0.000 0.488 346 P HA 0.019 nan 4.420 nan 0.000 0.269 346 P C 0.509 177.817 177.300 0.013 0.000 1.215 346 P CA 0.095 63.205 63.100 0.015 0.000 0.780 346 P CB 0.636 32.349 31.700 0.021 0.000 0.898 347 T N -1.926 112.635 114.554 0.012 0.000 2.788 347 T HA 0.068 4.403 4.350 -0.024 0.000 0.287 347 T C 1.252 175.958 174.700 0.011 0.000 1.007 347 T CA -0.294 61.812 62.100 0.010 0.000 1.005 347 T CB 0.997 69.870 68.868 0.008 0.000 1.012 347 T HN 0.421 nan 8.240 nan 0.000 0.530 348 E N 1.113 121.319 120.200 0.010 0.000 2.085 348 E HA -0.134 4.201 4.350 -0.024 0.000 0.194 348 E C 2.244 178.851 176.600 0.010 0.000 0.994 348 E CA 1.968 58.375 56.400 0.010 0.000 0.801 348 E CB -0.976 28.729 29.700 0.008 0.000 0.743 348 E HN 0.806 nan 8.360 nan 0.000 0.453 349 A N 0.453 123.278 122.820 0.008 0.000 1.933 349 A HA -0.193 4.113 4.320 -0.024 0.000 0.218 349 A C 2.063 179.652 177.584 0.009 0.000 1.175 349 A CA 1.695 53.737 52.037 0.007 0.000 0.628 349 A CB -0.561 18.443 19.000 0.006 0.000 0.814 349 A HN 0.382 nan 8.150 nan 0.000 0.444 350 E N -0.196 120.010 120.200 0.010 0.000 2.106 350 E HA -0.118 4.217 4.350 -0.024 0.000 0.192 350 E C 1.917 178.526 176.600 0.015 0.000 0.984 350 E CA 1.004 57.411 56.400 0.012 0.000 0.806 350 E CB -0.272 29.435 29.700 0.013 0.000 0.750 350 E HN 0.620 nan 8.360 nan 0.000 0.458 351 L N 0.672 121.905 121.223 0.018 0.000 2.046 351 L HA -0.242 4.083 4.340 -0.024 0.000 0.208 351 L C 2.688 179.570 176.870 0.019 0.000 1.077 351 L CA 1.118 55.971 54.840 0.023 0.000 0.747 351 L CB -0.240 41.834 42.059 0.025 0.000 0.896 351 L HN 0.118 nan 8.230 nan 0.000 0.432 352 Q N 0.095 119.904 119.800 0.014 0.000 2.124 352 Q HA -0.206 4.119 4.340 -0.024 0.000 0.202 352 Q C 1.727 177.732 176.000 0.008 0.000 0.977 352 Q CA 1.615 57.424 55.803 0.011 0.000 0.850 352 Q CB -0.090 28.652 28.738 0.007 0.000 0.901 352 Q HN 0.391 nan 8.270 nan 0.000 0.429 353 D N -0.641 119.764 120.400 0.008 0.000 2.117 353 D HA -0.168 4.457 4.640 -0.024 0.000 0.197 353 D C 1.772 178.075 176.300 0.006 0.000 0.987 353 D CA 1.343 55.346 54.000 0.006 0.000 0.829 353 D CB -0.157 40.646 40.800 0.006 0.000 0.961 353 D HN 0.390 nan 8.370 nan 0.000 0.460 354 M N -0.010 119.596 119.600 0.010 0.000 2.086 354 M HA -0.094 4.371 4.480 -0.024 0.000 0.261 354 M C 2.362 178.667 176.300 0.008 0.000 1.067 354 M CA 1.121 56.428 55.300 0.010 0.000 1.116 354 M CB -0.167 32.445 32.600 0.020 0.000 1.348 354 M HN -0.029 nan 8.290 nan 0.000 0.407 355 I N 0.400 120.977 120.570 0.012 0.000 2.226 355 I HA -0.296 3.859 4.170 -0.024 0.000 0.245 355 I C 1.952 178.073 176.117 0.007 0.000 1.100 355 I CA 0.961 62.269 61.300 0.013 0.000 1.374 355 I CB -0.666 37.345 38.000 0.018 0.000 1.057 355 I HN 0.344 nan 8.210 nan 0.000 0.413 356 N N 0.831 119.533 118.700 0.003 0.000 2.137 356 N HA -0.256 4.469 4.740 -0.024 0.000 0.190 356 N C 1.754 177.261 175.510 -0.005 0.000 1.017 356 N CA 1.358 54.407 53.050 -0.001 0.000 0.859 356 N CB -0.383 38.102 38.487 -0.002 0.000 1.002 356 N HN 0.365 nan 8.380 nan 0.000 0.428 357 E N 0.536 120.732 120.200 -0.006 0.000 2.118 357 E HA -0.111 4.224 4.350 -0.024 0.000 0.195 357 E C 1.428 178.017 176.600 -0.019 0.000 0.992 357 E CA 0.985 57.378 56.400 -0.012 0.000 0.804 357 E CB 0.104 29.796 29.700 -0.014 0.000 0.741 357 E HN 0.292 nan 8.360 nan 0.000 0.458 358 V N -1.672 118.231 119.914 -0.018 0.000 3.483 358 V HA 0.218 4.323 4.120 -0.024 0.000 0.301 358 V C 0.425 176.512 176.094 -0.013 0.000 1.389 358 V CA 0.259 62.543 62.300 -0.026 0.000 1.101 358 V CB 0.185 31.985 31.823 -0.038 0.000 0.971 358 V HN 0.010 nan 8.190 nan 0.000 0.434 359 D N 1.576 121.974 120.400 -0.004 0.000 2.558 359 D HA 0.512 5.137 4.640 -0.024 0.000 0.221 359 D C 1.455 177.755 176.300 0.001 0.000 1.143 359 D CA 0.596 54.599 54.000 0.005 0.000 1.010 359 D CB 1.030 41.833 40.800 0.005 0.000 1.068 359 D HN 0.338 nan 8.370 nan 0.000 0.511 360 A N 3.164 125.983 122.820 -0.002 0.000 1.917 360 A HA -0.226 4.079 4.320 -0.024 0.000 0.219 360 A C 1.705 179.297 177.584 0.013 0.000 1.182 360 A CA 1.922 53.959 52.037 0.001 0.000 0.633 360 A CB -0.259 18.737 19.000 -0.006 0.000 0.819 360 A HN 0.585 nan 8.150 nan 0.000 0.448 361 D N -2.185 118.224 120.400 0.014 0.000 2.339 361 D HA 0.271 4.896 4.640 -0.024 0.000 0.217 361 D C 1.113 177.417 176.300 0.006 0.000 1.050 361 D CA 0.807 54.819 54.000 0.020 0.000 0.856 361 D CB -0.778 40.036 40.800 0.024 0.000 0.922 361 D HN 0.865 nan 8.370 nan 0.000 0.518 362 G N 1.966 110.762 108.800 -0.008 0.000 2.179 362 G HA2 -0.391 3.554 3.960 -0.024 0.000 0.257 362 G HA3 -0.391 3.554 3.960 -0.024 0.000 0.257 362 G C 0.803 175.657 174.900 -0.077 0.000 1.010 362 G CA 0.618 45.699 45.100 -0.032 0.000 0.736 362 G HN 0.591 nan 8.290 nan 0.000 0.513 363 N N 0.071 118.728 118.700 -0.073 0.000 2.398 363 N HA 0.326 5.052 4.740 -0.024 0.000 0.188 363 N C 1.667 177.142 175.510 -0.058 0.000 1.122 363 N CA 1.044 54.016 53.050 -0.130 0.000 0.866 363 N CB -0.201 38.241 38.487 -0.075 0.000 0.970 363 N HN 1.607 nan 8.380 nan 0.000 0.462 364 G N -0.690 108.096 108.800 -0.025 0.000 2.175 364 G HA2 -0.236 3.709 3.960 -0.024 0.000 0.244 364 G HA3 -0.236 3.709 3.960 -0.024 0.000 0.244 364 G C 0.024 174.933 174.900 0.015 0.000 0.982 364 G CA 0.548 45.644 45.100 -0.008 0.000 0.641 364 G HN 0.883 nan 8.290 nan 0.000 0.527 365 T N -1.707 112.866 114.554 0.031 0.000 2.865 365 T HA 0.746 5.082 4.350 -0.024 0.000 0.294 365 T C -0.365 174.380 174.700 0.076 0.000 1.119 365 T CA -0.899 61.233 62.100 0.052 0.000 1.007 365 T CB 2.390 71.296 68.868 0.063 0.000 1.225 365 T HN 0.615 nan 8.240 nan 0.000 0.515 366 I N 2.720 123.353 120.570 0.105 0.000 2.328 366 I HA 0.351 4.506 4.170 -0.024 0.000 0.287 366 I C -0.235 176.054 176.117 0.286 0.000 1.012 366 I CA -0.824 60.573 61.300 0.161 0.000 1.195 366 I CB 0.953 39.053 38.000 0.166 0.000 1.350 366 I HN 0.790 nan 8.210 nan 0.000 0.464 367 D N 4.728 125.267 120.400 0.231 0.000 2.423 367 D HA 0.058 4.683 4.640 -0.024 0.000 0.255 367 D C 0.842 177.229 176.300 0.146 0.000 1.174 367 D CA -0.507 53.639 54.000 0.244 0.000 1.008 367 D CB 0.771 41.648 40.800 0.127 0.000 1.101 367 D HN 0.373 nan 8.370 nan 0.000 0.516 368 F N 0.537 120.280 119.950 -0.345 0.000 2.095 368 F HA 0.043 4.556 4.527 -0.025 0.000 0.298 368 F C -1.114 174.540 175.800 -0.244 0.000 1.104 368 F CA 0.601 58.211 58.000 -0.651 0.000 1.232 368 F CB -1.385 37.183 39.000 -0.719 0.000 0.987 368 F HN 0.283 nan 8.300 nan 0.000 0.475 369 P HA -0.154 nan 4.420 nan 0.000 0.218 369 P C 1.235 178.368 177.300 -0.278 0.000 1.149 369 P CA 1.922 64.781 63.100 -0.401 0.000 0.817 369 P CB -0.081 31.509 31.700 -0.183 0.000 0.785 370 E N -1.739 118.385 120.200 -0.126 0.000 2.106 370 E HA -0.157 4.178 4.350 -0.024 0.000 0.192 370 E C 1.732 178.288 176.600 -0.073 0.000 0.984 370 E CA 0.698 57.054 56.400 -0.073 0.000 0.806 370 E CB -0.584 29.121 29.700 0.008 0.000 0.750 370 E HN 0.217 nan 8.360 nan 0.000 0.458 371 F N 1.091 120.939 119.950 -0.170 0.000 2.134 371 F HA -0.180 4.332 4.527 -0.026 0.000 0.299 371 F C 2.019 177.613 175.800 -0.343 0.000 1.097 371 F CA 0.845 58.759 58.000 -0.144 0.000 1.264 371 F CB -0.060 39.022 39.000 0.136 0.000 1.001 371 F HN -0.014 nan 8.300 nan 0.000 0.479 372 L N 0.206 121.160 121.223 -0.448 0.000 2.046 372 L HA -0.189 4.136 4.340 -0.024 0.000 0.208 372 L C 2.364 178.909 176.870 -0.541 0.000 1.077 372 L CA 2.309 56.746 54.840 -0.671 0.000 0.747 372 L CB -1.212 40.304 42.059 -0.905 0.000 0.896 372 L HN 0.172 nan 8.230 nan 0.000 0.432 373 T N -0.797 113.521 114.554 -0.394 0.000 2.746 373 T HA -0.267 4.068 4.350 -0.024 0.000 0.267 373 T C 1.874 176.395 174.700 -0.300 0.000 1.039 373 T CA 1.846 63.772 62.100 -0.292 0.000 1.142 373 T CB -0.262 68.485 68.868 -0.201 0.000 0.866 373 T HN 0.387 nan 8.240 nan 0.000 0.444 374 M N 0.314 119.717 119.600 -0.329 0.000 2.108 374 M HA -0.084 4.381 4.480 -0.024 0.000 0.261 374 M C 1.672 177.736 176.300 -0.392 0.000 1.066 374 M CA 1.617 56.727 55.300 -0.318 0.000 1.107 374 M CB -0.138 32.270 32.600 -0.319 0.000 1.356 374 M HN 0.128 nan 8.290 nan 0.000 0.406 375 M N -0.469 118.770 119.600 -0.601 0.000 2.506 375 M HA 0.085 4.550 4.480 -0.024 0.000 0.260 375 M C 2.125 178.112 176.300 -0.520 0.000 1.104 375 M CA 1.016 55.924 55.300 -0.655 0.000 1.112 375 M CB -1.272 30.662 32.600 -1.111 0.000 1.401 375 M HN 0.437 nan 8.290 nan 0.000 0.473 376 A N 0.140 122.689 122.820 -0.451 0.000 2.081 376 A HA -0.004 4.301 4.320 -0.024 0.000 0.214 376 A C 1.476 178.961 177.584 -0.165 0.000 1.158 376 A CA -0.075 51.795 52.037 -0.278 0.000 0.724 376 A CB -0.346 18.501 19.000 -0.256 0.000 0.826 376 A HN 0.452 nan 8.150 nan 0.000 0.463 377 R N 1.271 121.669 120.500 -0.169 0.000 2.488 377 R HA -0.007 4.319 4.340 -0.024 0.000 0.317 377 R C -0.046 176.209 176.300 -0.075 0.000 0.941 377 R CA 0.272 56.306 56.100 -0.111 0.000 1.076 377 R CB 0.041 30.275 30.300 -0.109 0.000 0.917 377 R HN 0.324 nan 8.270 nan 0.000 0.407 378 K N 4.882 125.251 120.400 -0.051 0.000 2.218 378 K HA 0.139 4.445 4.320 -0.024 0.000 0.276 378 K C -0.294 176.294 176.600 -0.021 0.000 1.022 378 K CA -0.192 56.079 56.287 -0.027 0.000 0.946 378 K CB 0.782 33.271 32.500 -0.018 0.000 1.000 378 K HN 0.542 nan 8.250 nan 0.000 0.468 379 M N 2.996 122.591 119.600 -0.009 0.000 2.537 379 M HA 0.269 4.735 4.480 -0.024 0.000 0.324 379 M C -0.318 175.983 176.300 0.002 0.000 1.187 379 M CA -0.753 54.545 55.300 -0.003 0.000 0.993 379 M CB 1.786 34.390 32.600 0.006 0.000 1.666 379 M HN 0.441 nan 8.290 nan 0.000 0.461 380 K N 1.463 121.865 120.400 0.002 0.000 2.524 380 K HA -0.068 4.238 4.320 -0.024 0.000 0.279 380 K C 0.327 176.934 176.600 0.012 0.000 0.993 380 K CA 0.001 56.291 56.287 0.006 0.000 1.030 380 K CB 0.367 32.870 32.500 0.005 0.000 0.891 380 K HN 0.561 nan 8.250 nan 0.000 0.488 381 D N 1.512 121.920 120.400 0.012 0.000 2.190 381 D HA -0.183 4.443 4.640 -0.024 0.000 0.200 381 D C 1.733 178.047 176.300 0.024 0.000 0.992 381 D CA 2.090 56.100 54.000 0.017 0.000 0.854 381 D CB -0.055 40.753 40.800 0.013 0.000 0.936 381 D HN 0.735 nan 8.370 nan 0.000 0.462 382 T N -1.467 113.100 114.554 0.022 0.000 2.985 382 T HA -0.086 4.250 4.350 -0.024 0.000 0.266 382 T C 1.501 176.219 174.700 0.031 0.000 1.076 382 T CA 0.687 62.803 62.100 0.026 0.000 1.135 382 T CB 0.083 68.963 68.868 0.019 0.000 0.890 382 T HN -0.155 nan 8.240 nan 0.000 0.480 383 D N 1.327 121.743 120.400 0.026 0.000 2.149 383 D HA -0.017 4.608 4.640 -0.024 0.000 0.201 383 D C 2.346 178.671 176.300 0.042 0.000 0.972 383 D CA 1.216 55.233 54.000 0.029 0.000 0.835 383 D CB -0.426 40.385 40.800 0.018 0.000 0.966 383 D HN 0.484 nan 8.370 nan 0.000 0.476 384 S N 0.199 115.923 115.700 0.041 0.000 2.383 384 S HA -0.179 4.276 4.470 -0.024 0.000 0.227 384 S C 1.829 176.475 174.600 0.076 0.000 1.026 384 S CA 1.306 59.538 58.200 0.053 0.000 0.981 384 S CB -0.043 63.182 63.200 0.040 0.000 0.818 384 S HN 0.237 nan 8.310 nan 0.000 0.472 385 E N 0.269 120.512 120.200 0.073 0.000 2.058 385 E HA -0.230 4.106 4.350 -0.024 0.000 0.194 385 E C 2.007 178.682 176.600 0.125 0.000 0.997 385 E CA 1.572 58.033 56.400 0.102 0.000 0.801 385 E CB -0.272 29.477 29.700 0.083 0.000 0.746 385 E HN 0.566 nan 8.360 nan 0.000 0.450 386 E N 0.918 121.171 120.200 0.089 0.000 2.150 386 E HA -0.206 4.130 4.350 -0.024 0.000 0.193 386 E C 1.770 178.436 176.600 0.109 0.000 0.985 386 E CA 1.444 57.893 56.400 0.081 0.000 0.814 386 E CB -0.110 29.621 29.700 0.051 0.000 0.752 386 E HN 0.393 nan 8.360 nan 0.000 0.466 387 E N -0.139 120.129 120.200 0.114 0.000 2.077 387 E HA -0.164 4.171 4.350 -0.024 0.000 0.193 387 E C 1.975 178.700 176.600 0.208 0.000 0.989 387 E CA 1.372 57.852 56.400 0.134 0.000 0.800 387 E CB -0.157 29.609 29.700 0.110 0.000 0.746 387 E HN 0.400 nan 8.360 nan 0.000 0.452 388 I N 0.402 121.116 120.570 0.240 0.000 2.353 388 I HA -0.211 3.945 4.170 -0.024 0.000 0.248 388 I C 2.601 179.016 176.117 0.497 0.000 1.119 388 I CA 0.803 62.329 61.300 0.377 0.000 1.417 388 I CB -0.205 37.975 38.000 0.299 0.000 1.078 388 I HN 0.057 nan 8.210 nan 0.000 0.421 389 R N 0.517 121.231 120.500 0.357 0.000 2.081 389 R HA -0.230 4.096 4.340 -0.024 0.000 0.235 389 R C 2.230 178.657 176.300 0.211 0.000 1.131 389 R CA 1.648 57.884 56.100 0.227 0.000 0.960 389 R CB -0.320 29.984 30.300 0.005 0.000 0.856 389 R HN 0.250 nan 8.270 nan 0.000 0.436 390 E N 1.017 121.328 120.200 0.185 0.000 2.106 390 E HA -0.118 4.218 4.350 -0.024 0.000 0.192 390 E C 1.793 178.507 176.600 0.191 0.000 0.984 390 E CA 1.516 58.006 56.400 0.149 0.000 0.806 390 E CB -0.129 29.641 29.700 0.115 0.000 0.750 390 E HN 0.309 nan 8.360 nan 0.000 0.458 391 A N 0.028 123.022 122.820 0.291 0.000 1.902 391 A HA -0.132 4.174 4.320 -0.024 0.000 0.217 391 A C 2.222 180.012 177.584 0.343 0.000 1.181 391 A CA 1.410 53.672 52.037 0.375 0.000 0.623 391 A CB -1.067 18.279 19.000 0.578 0.000 0.818 391 A HN 0.475 nan 8.150 nan 0.000 0.443 392 F N 0.782 120.767 119.950 0.058 0.000 2.095 392 F HA -0.219 4.293 4.527 -0.025 0.000 0.298 392 F C 2.421 178.163 175.800 -0.097 0.000 1.104 392 F CA 2.075 59.866 58.000 -0.349 0.000 1.232 392 F CB -0.166 38.670 39.000 -0.273 0.000 0.987 392 F HN 0.121 nan 8.300 nan 0.000 0.475 393 R N -0.367 120.197 120.500 0.107 0.000 2.152 393 R HA -0.131 4.195 4.340 -0.024 0.000 0.232 393 R C 2.090 178.353 176.300 -0.061 0.000 1.117 393 R CA 1.381 57.489 56.100 0.013 0.000 0.981 393 R CB -0.669 29.668 30.300 0.062 0.000 0.870 393 R HN 0.276 nan 8.270 nan 0.000 0.451 394 V N 0.277 120.162 119.914 -0.048 0.000 2.358 394 V HA -0.207 3.898 4.120 -0.024 0.000 0.246 394 V C 1.817 177.792 176.094 -0.198 0.000 1.047 394 V CA 1.680 63.908 62.300 -0.119 0.000 1.035 394 V CB -0.444 31.292 31.823 -0.145 0.000 0.658 394 V HN 0.142 nan 8.190 nan 0.000 0.452 395 F N 0.261 120.085 119.950 -0.211 0.000 2.113 395 F HA -0.056 4.456 4.527 -0.025 0.000 0.297 395 F C 1.514 177.135 175.800 -0.299 0.000 1.103 395 F CA 1.429 59.281 58.000 -0.246 0.000 1.248 395 F CB -0.224 38.558 39.000 -0.362 0.000 0.999 395 F HN 0.137 nan 8.300 nan 0.000 0.475 396 D N 0.864 121.096 120.400 -0.281 0.000 2.600 396 D HA -0.005 4.620 4.640 -0.024 0.000 0.226 396 D C 1.301 177.522 176.300 -0.131 0.000 1.119 396 D CA 0.186 54.015 54.000 -0.285 0.000 1.051 396 D CB 0.054 40.566 40.800 -0.480 0.000 1.106 396 D HN -0.125 nan 8.370 nan 0.000 0.491 397 K N 1.288 121.633 120.400 -0.091 0.000 2.103 397 K HA -0.149 4.157 4.320 -0.024 0.000 0.207 397 K C 1.090 177.652 176.600 -0.062 0.000 1.048 397 K CA 1.247 57.485 56.287 -0.081 0.000 0.930 397 K CB -0.063 32.368 32.500 -0.116 0.000 0.716 397 K HN 0.544 nan 8.250 nan 0.000 0.444 398 D N -1.382 118.989 120.400 -0.047 0.000 2.339 398 D HA 0.042 4.667 4.640 -0.024 0.000 0.217 398 D C 0.983 177.282 176.300 -0.001 0.000 1.050 398 D CA 0.722 54.708 54.000 -0.024 0.000 0.856 398 D CB -0.101 40.690 40.800 -0.015 0.000 0.922 398 D HN 0.203 nan 8.370 nan 0.000 0.518 399 G N 1.870 110.668 108.800 -0.004 0.000 2.168 399 G HA2 -0.391 3.555 3.960 -0.024 0.000 0.257 399 G HA3 -0.391 3.555 3.960 -0.024 0.000 0.257 399 G C 0.799 175.729 174.900 0.049 0.000 0.997 399 G CA 0.561 45.671 45.100 0.018 0.000 0.708 399 G HN 0.588 nan 8.290 nan 0.000 0.520 400 N N 0.331 119.077 118.700 0.076 0.000 2.461 400 N HA 0.331 5.056 4.740 -0.024 0.000 0.188 400 N C 1.679 177.278 175.510 0.149 0.000 1.134 400 N CA 0.988 54.116 53.050 0.130 0.000 0.878 400 N CB -0.295 38.293 38.487 0.169 0.000 0.972 400 N HN 1.647 nan 8.380 nan 0.000 0.456 401 G N -1.267 107.593 108.800 0.101 0.000 2.157 401 G HA2 -0.253 3.692 3.960 -0.024 0.000 0.248 401 G HA3 -0.253 3.692 3.960 -0.024 0.000 0.248 401 G C -0.723 174.074 174.900 -0.172 0.000 0.979 401 G CA 0.317 45.410 45.100 -0.011 0.000 0.650 401 G HN 0.428 nan 8.290 nan 0.000 0.529 402 Y N -0.481 119.954 120.300 0.224 0.000 2.421 402 Y HA 0.642 5.177 4.550 -0.025 0.000 0.339 402 Y C 0.519 176.437 175.900 0.030 0.000 0.996 402 Y CA -1.206 57.001 58.100 0.178 0.000 1.046 402 Y CB 1.429 39.950 38.460 0.103 0.000 1.226 402 Y HN 0.097 nan 8.280 nan 0.000 0.445 403 I N 3.542 124.180 120.570 0.112 0.000 2.312 403 I HA 0.254 4.409 4.170 -0.024 0.000 0.291 403 I C 0.296 176.452 176.117 0.064 0.000 1.031 403 I CA -0.308 60.979 61.300 -0.021 0.000 1.293 403 I CB 0.770 38.685 38.000 -0.141 0.000 1.403 403 I HN 0.652 nan 8.210 nan 0.000 0.484 404 S N 4.841 120.573 115.700 0.052 0.000 2.669 404 S HA 0.504 4.959 4.470 -0.024 0.000 0.270 404 S C 1.202 175.831 174.600 0.049 0.000 1.225 404 S CA -0.223 58.007 58.200 0.050 0.000 0.991 404 S CB 1.801 65.021 63.200 0.034 0.000 0.987 404 S HN 0.688 nan 8.310 nan 0.000 0.552 405 A N 1.415 124.261 122.820 0.042 0.000 1.908 405 A HA 0.105 4.410 4.320 -0.024 0.000 0.218 405 A C 2.379 179.995 177.584 0.054 0.000 1.181 405 A CA 1.928 53.993 52.037 0.046 0.000 0.627 405 A CB -1.724 17.296 19.000 0.034 0.000 0.818 405 A HN 1.366 nan 8.150 nan 0.000 0.445 406 A N -0.276 122.569 122.820 0.043 0.000 1.902 406 A HA -0.188 4.117 4.320 -0.024 0.000 0.217 406 A C 1.930 179.556 177.584 0.069 0.000 1.181 406 A CA 1.725 53.790 52.037 0.046 0.000 0.623 406 A CB -0.518 18.494 19.000 0.021 0.000 0.818 406 A HN 0.649 nan 8.150 nan 0.000 0.443 407 E N -0.879 119.356 120.200 0.059 0.000 2.072 407 E HA -0.154 4.182 4.350 -0.024 0.000 0.191 407 E C 1.948 178.644 176.600 0.160 0.000 0.985 407 E CA 1.105 57.551 56.400 0.077 0.000 0.801 407 E CB -0.223 29.499 29.700 0.036 0.000 0.750 407 E HN 0.495 nan 8.360 nan 0.000 0.452 408 L N 1.459 122.777 121.223 0.159 0.000 2.017 408 L HA -0.158 4.167 4.340 -0.024 0.000 0.208 408 L C 2.362 179.335 176.870 0.170 0.000 1.073 408 L CA 1.752 56.722 54.840 0.217 0.000 0.745 408 L CB -0.355 41.791 42.059 0.146 0.000 0.894 408 L HN -0.071 nan 8.230 nan 0.000 0.432 409 R N -1.670 118.904 120.500 0.122 0.000 2.091 409 R HA -0.273 4.052 4.340 -0.024 0.000 0.238 409 R C 2.433 178.785 176.300 0.087 0.000 1.136 409 R CA 1.857 58.011 56.100 0.090 0.000 0.959 409 R CB -0.514 29.829 30.300 0.071 0.000 0.856 409 R HN 0.624 nan 8.270 nan 0.000 0.437 410 H N -0.172 118.911 119.070 0.021 0.000 2.319 410 H HA -0.094 4.448 4.556 -0.024 0.000 0.299 410 H C 1.880 177.195 175.328 -0.022 0.000 1.092 410 H CA 2.335 58.381 56.048 -0.003 0.000 1.302 410 H CB -0.103 29.653 29.762 -0.009 0.000 1.373 410 H HN 0.037 nan 8.280 nan 0.000 0.497 411 V N 0.416 120.350 119.914 0.033 0.000 2.358 411 V HA -0.284 3.821 4.120 -0.024 0.000 0.246 411 V C 2.542 178.577 176.094 -0.097 0.000 1.047 411 V CA 2.089 64.335 62.300 -0.090 0.000 1.035 411 V CB -0.520 31.211 31.823 -0.154 0.000 0.658 411 V HN 0.488 nan 8.190 nan 0.000 0.452 412 M N 0.509 120.108 119.600 -0.003 0.000 2.086 412 M HA -0.164 4.302 4.480 -0.024 0.000 0.261 412 M C 2.445 178.712 176.300 -0.055 0.000 1.067 412 M CA 2.430 57.730 55.300 -0.000 0.000 1.116 412 M CB -0.846 31.787 32.600 0.055 0.000 1.348 412 M HN 0.623 nan 8.290 nan 0.000 0.407 413 T N -1.749 112.764 114.554 -0.069 0.000 2.867 413 T HA -0.070 4.266 4.350 -0.024 0.000 0.268 413 T C 1.630 176.248 174.700 -0.136 0.000 1.057 413 T CA 1.240 63.289 62.100 -0.085 0.000 1.136 413 T CB -0.536 68.292 68.868 -0.067 0.000 0.874 413 T HN 0.283 nan 8.240 nan 0.000 0.466 414 N N 1.417 119.989 118.700 -0.214 0.000 2.166 414 N HA 0.065 4.791 4.740 -0.024 0.000 0.186 414 N C 1.863 177.263 175.510 -0.184 0.000 1.019 414 N CA 0.921 53.832 53.050 -0.233 0.000 0.856 414 N CB -0.352 37.926 38.487 -0.348 0.000 0.993 414 N HN 0.431 nan 8.380 nan 0.000 0.426 415 L N -0.326 120.791 121.223 -0.177 0.000 2.275 415 L HA -0.052 4.273 4.340 -0.024 0.000 0.215 415 L C 1.388 178.161 176.870 -0.162 0.000 1.119 415 L CA 0.968 55.693 54.840 -0.191 0.000 0.790 415 L CB -0.251 41.703 42.059 -0.173 0.000 0.919 415 L HN 0.307 nan 8.230 nan 0.000 0.443 416 G N -0.551 108.178 108.800 -0.119 0.000 2.175 416 G HA2 -0.174 3.771 3.960 -0.024 0.000 0.182 416 G HA3 -0.174 3.771 3.960 -0.024 0.000 0.182 416 G C -0.035 174.829 174.900 -0.059 0.000 1.003 416 G CA -0.534 44.513 45.100 -0.088 0.000 0.666 416 G HN 0.363 nan 8.290 nan 0.000 0.506 417 E N 0.651 120.821 120.200 -0.051 0.000 2.331 417 E HA 0.481 4.817 4.350 -0.024 0.000 0.272 417 E C -0.040 176.549 176.600 -0.019 0.000 1.036 417 E CA -0.048 56.338 56.400 -0.024 0.000 0.864 417 E CB 0.982 30.678 29.700 -0.007 0.000 1.035 417 E HN 0.213 nan 8.360 nan 0.000 0.408 418 K N 3.220 123.614 120.400 -0.010 0.000 2.244 418 K HA 0.570 4.876 4.320 -0.024 0.000 0.260 418 K C -0.520 176.080 176.600 0.001 0.000 0.951 418 K CA -0.476 55.807 56.287 -0.007 0.000 0.826 418 K CB 1.027 33.522 32.500 -0.007 0.000 1.108 418 K HN 0.434 nan 8.250 nan 0.000 0.433 419 L N -1.175 120.051 121.223 0.004 0.000 2.869 419 L HA 0.519 4.844 4.340 -0.024 0.000 0.265 419 L C -0.415 176.461 176.870 0.010 0.000 1.011 419 L CA -1.072 53.773 54.840 0.009 0.000 0.913 419 L CB 1.775 43.843 42.059 0.015 0.000 1.490 419 L HN 0.615 nan 8.230 nan 0.000 0.410 420 T N -3.267 111.294 114.554 0.010 0.000 2.874 420 T HA 0.278 4.614 4.350 -0.024 0.000 0.281 420 T C 0.457 175.166 174.700 0.014 0.000 0.994 420 T CA -0.101 62.005 62.100 0.010 0.000 1.015 420 T CB 1.156 70.029 68.868 0.008 0.000 1.028 420 T HN 0.671 nan 8.240 nan 0.000 0.523 421 D N 0.630 121.039 120.400 0.014 0.000 2.149 421 D HA -0.082 4.544 4.640 -0.024 0.000 0.198 421 D C 1.919 178.229 176.300 0.016 0.000 0.990 421 D CA 1.323 55.334 54.000 0.017 0.000 0.839 421 D CB -0.166 40.643 40.800 0.015 0.000 0.948 421 D HN 0.719 nan 8.370 nan 0.000 0.460 422 E N 0.743 120.951 120.200 0.013 0.000 2.110 422 E HA -0.123 4.212 4.350 -0.024 0.000 0.193 422 E C 1.969 178.576 176.600 0.012 0.000 0.988 422 E CA 0.754 57.161 56.400 0.011 0.000 0.804 422 E CB -0.083 29.622 29.700 0.008 0.000 0.745 422 E HN 0.421 nan 8.360 nan 0.000 0.458 423 E N -0.126 120.082 120.200 0.013 0.000 2.106 423 E HA -0.114 4.221 4.350 -0.024 0.000 0.192 423 E C 2.011 178.623 176.600 0.020 0.000 0.984 423 E CA 0.905 57.314 56.400 0.014 0.000 0.806 423 E CB 0.096 29.804 29.700 0.014 0.000 0.750 423 E HN 0.078 nan 8.360 nan 0.000 0.458 424 V N 1.983 121.911 119.914 0.025 0.000 2.343 424 V HA -0.240 3.865 4.120 -0.024 0.000 0.247 424 V C 1.657 177.768 176.094 0.029 0.000 1.051 424 V CA 1.859 64.178 62.300 0.033 0.000 1.036 424 V CB -0.402 31.445 31.823 0.040 0.000 0.654 424 V HN 0.194 nan 8.190 nan 0.000 0.451 425 D N -0.238 120.176 120.400 0.023 0.000 2.144 425 D HA -0.140 4.486 4.640 -0.024 0.000 0.199 425 D C 2.272 178.582 176.300 0.017 0.000 0.984 425 D CA 0.983 54.995 54.000 0.020 0.000 0.834 425 D CB -0.179 40.631 40.800 0.015 0.000 0.955 425 D HN 0.417 nan 8.370 nan 0.000 0.465 426 E N 0.124 120.333 120.200 0.014 0.000 2.110 426 E HA -0.106 4.230 4.350 -0.024 0.000 0.193 426 E C 2.232 178.838 176.600 0.011 0.000 0.988 426 E CA 0.475 56.881 56.400 0.011 0.000 0.804 426 E CB -0.220 29.485 29.700 0.008 0.000 0.745 426 E HN 0.429 nan 8.360 nan 0.000 0.458 427 M N 0.102 119.711 119.600 0.015 0.000 2.086 427 M HA -0.138 4.327 4.480 -0.024 0.000 0.261 427 M C 2.225 178.534 176.300 0.015 0.000 1.067 427 M CA 1.091 56.400 55.300 0.014 0.000 1.116 427 M CB -0.188 32.426 32.600 0.022 0.000 1.348 427 M HN 0.054 nan 8.290 nan 0.000 0.407 428 I N -0.022 120.562 120.570 0.023 0.000 2.226 428 I HA -0.293 3.863 4.170 -0.024 0.000 0.245 428 I C 2.484 178.616 176.117 0.025 0.000 1.100 428 I CA 1.556 62.873 61.300 0.029 0.000 1.374 428 I CB -1.238 36.782 38.000 0.034 0.000 1.057 428 I HN 0.408 nan 8.210 nan 0.000 0.413 429 R N 1.079 121.590 120.500 0.018 0.000 2.103 429 R HA -0.259 4.066 4.340 -0.024 0.000 0.242 429 R C 2.190 178.495 176.300 0.009 0.000 1.142 429 R CA 2.154 58.263 56.100 0.014 0.000 0.960 429 R CB -0.168 30.138 30.300 0.010 0.000 0.858 429 R HN 0.270 nan 8.270 nan 0.000 0.439 430 E N -0.205 119.998 120.200 0.005 0.000 2.153 430 E HA -0.110 4.226 4.350 -0.024 0.000 0.194 430 E C 1.333 177.930 176.600 -0.005 0.000 0.988 430 E CA 1.559 57.957 56.400 -0.003 0.000 0.811 430 E CB 0.014 29.708 29.700 -0.009 0.000 0.746 430 E HN 0.474 nan 8.360 nan 0.000 0.466 431 A N -0.055 122.767 122.820 0.003 0.000 2.169 431 A HA 0.070 4.375 4.320 -0.024 0.000 0.210 431 A C 0.817 178.417 177.584 0.026 0.000 1.168 431 A CA 0.407 52.448 52.037 0.007 0.000 0.813 431 A CB 0.056 19.064 19.000 0.013 0.000 0.861 431 A HN 0.189 nan 8.150 nan 0.000 0.481 432 D N 0.564 120.983 120.400 0.031 0.000 2.558 432 D HA 0.277 4.902 4.640 -0.024 0.000 0.221 432 D C 0.914 177.235 176.300 0.034 0.000 1.143 432 D CA -0.225 53.802 54.000 0.045 0.000 1.010 432 D CB -0.490 40.336 40.800 0.044 0.000 1.068 432 D HN 0.374 nan 8.370 nan 0.000 0.511 433 I N 1.163 121.752 120.570 0.031 0.000 2.208 433 I HA -0.260 3.896 4.170 -0.024 0.000 0.245 433 I C 1.688 177.820 176.117 0.025 0.000 1.097 433 I CA 1.265 62.578 61.300 0.021 0.000 1.363 433 I CB -0.014 37.995 38.000 0.014 0.000 1.051 433 I HN 0.340 nan 8.210 nan 0.000 0.413 434 D N 0.245 120.668 120.400 0.038 0.000 2.339 434 D HA 0.071 4.696 4.640 -0.024 0.000 0.217 434 D C 1.458 177.775 176.300 0.029 0.000 1.050 434 D CA 0.596 54.618 54.000 0.036 0.000 0.856 434 D CB -0.081 40.749 40.800 0.050 0.000 0.922 434 D HN 0.317 nan 8.370 nan 0.000 0.518 435 G N 1.854 110.671 108.800 0.028 0.000 2.160 435 G HA2 -0.303 3.642 3.960 -0.024 0.000 0.251 435 G HA3 -0.303 3.642 3.960 -0.024 0.000 0.251 435 G C 0.479 175.385 174.900 0.011 0.000 1.008 435 G CA 0.524 45.635 45.100 0.018 0.000 0.724 435 G HN 0.559 nan 8.290 nan 0.000 0.514 436 D N -0.700 119.709 120.400 0.014 0.000 2.339 436 D HA 0.357 4.982 4.640 -0.024 0.000 0.217 436 D C 1.789 178.078 176.300 -0.018 0.000 1.050 436 D CA 0.571 54.564 54.000 -0.012 0.000 0.856 436 D CB -0.475 40.304 40.800 -0.036 0.000 0.922 436 D HN 1.532 nan 8.370 nan 0.000 0.518 437 G N -0.297 108.507 108.800 0.007 0.000 2.175 437 G HA2 -0.255 3.691 3.960 -0.024 0.000 0.244 437 G HA3 -0.255 3.691 3.960 -0.024 0.000 0.244 437 G C 0.095 175.010 174.900 0.026 0.000 0.982 437 G CA 0.241 45.346 45.100 0.009 0.000 0.641 437 G HN 0.504 nan 8.290 nan 0.000 0.527 438 Q N -1.193 118.637 119.800 0.050 0.000 2.544 438 Q HA 0.676 5.001 4.340 -0.024 0.000 0.291 438 Q C -0.987 175.118 176.000 0.174 0.000 1.068 438 Q CA -1.018 54.849 55.803 0.107 0.000 0.785 438 Q CB 2.854 31.665 28.738 0.122 0.000 1.481 438 Q HN 0.218 nan 8.270 nan 0.000 0.430 439 V N 2.805 122.844 119.914 0.208 0.000 2.334 439 V HA 0.197 4.302 4.120 -0.024 0.000 0.281 439 V C -0.211 176.088 176.094 0.342 0.000 1.016 439 V CA -0.784 61.655 62.300 0.231 0.000 0.832 439 V CB 0.622 32.557 31.823 0.186 0.000 0.999 439 V HN 0.741 nan 8.190 nan 0.000 0.439 440 N N 3.531 122.406 118.700 0.291 0.000 2.364 440 N HA 0.086 4.811 4.740 -0.024 0.000 0.264 440 N C 0.920 176.487 175.510 0.094 0.000 1.263 440 N CA -0.484 52.660 53.050 0.157 0.000 0.959 440 N CB 0.400 38.889 38.487 0.004 0.000 1.204 440 N HN 0.454 nan 8.380 nan 0.000 0.550 441 Y N -0.613 119.429 120.300 -0.430 0.000 2.145 441 Y HA -0.150 4.386 4.550 -0.024 0.000 0.286 441 Y C 2.241 178.024 175.900 -0.194 0.000 1.145 441 Y CA 2.278 59.952 58.100 -0.711 0.000 1.148 441 Y CB -0.357 37.570 38.460 -0.889 0.000 0.981 441 Y HN 0.767 nan 8.280 nan 0.000 0.507 442 E N 0.677 120.714 120.200 -0.271 0.000 2.110 442 E HA -0.204 4.132 4.350 -0.024 0.000 0.193 442 E C 1.921 178.414 176.600 -0.178 0.000 0.988 442 E CA 2.017 58.256 56.400 -0.267 0.000 0.804 442 E CB -0.263 29.376 29.700 -0.103 0.000 0.745 442 E HN 0.683 nan 8.360 nan 0.000 0.458 443 E N -0.878 119.286 120.200 -0.059 0.000 2.110 443 E HA -0.147 4.188 4.350 -0.024 0.000 0.193 443 E C 1.863 178.469 176.600 0.011 0.000 0.988 443 E CA 1.027 57.426 56.400 -0.002 0.000 0.804 443 E CB -0.317 29.423 29.700 0.066 0.000 0.745 443 E HN 0.338 nan 8.360 nan 0.000 0.458 444 F N 0.879 120.765 119.950 -0.105 0.000 2.102 444 F HA -0.232 4.281 4.527 -0.023 0.000 0.298 444 F C 2.112 177.819 175.800 -0.154 0.000 1.105 444 F CA 0.998 58.957 58.000 -0.068 0.000 1.239 444 F CB -0.039 39.047 39.000 0.142 0.000 0.991 444 F HN -0.186 nan 8.300 nan 0.000 0.474 445 V N 0.521 120.284 119.914 -0.253 0.000 2.332 445 V HA -0.362 3.743 4.120 -0.024 0.000 0.248 445 V C 2.231 178.177 176.094 -0.246 0.000 1.055 445 V CA 2.363 64.471 62.300 -0.321 0.000 1.038 445 V CB -0.837 30.728 31.823 -0.431 0.000 0.651 445 V HN 0.430 nan 8.190 nan 0.000 0.450 446 Q N -1.375 118.308 119.800 -0.195 0.000 2.170 446 Q HA -0.228 4.098 4.340 -0.024 0.000 0.203 446 Q C 2.179 178.089 176.000 -0.150 0.000 0.976 446 Q CA 1.767 57.485 55.803 -0.141 0.000 0.858 446 Q CB -0.242 28.436 28.738 -0.100 0.000 0.907 446 Q HN 0.537 nan 8.270 nan 0.000 0.433 447 M N -0.269 119.216 119.600 -0.192 0.000 2.200 447 M HA -0.062 4.403 4.480 -0.024 0.000 0.265 447 M C 1.664 177.813 176.300 -0.252 0.000 1.066 447 M CA 1.415 56.594 55.300 -0.202 0.000 1.127 447 M CB 0.185 32.660 32.600 -0.209 0.000 1.379 447 M HN 0.108 nan 8.290 nan 0.000 0.420 448 M N -1.016 118.365 119.600 -0.365 0.000 2.447 448 M HA 0.083 4.548 4.480 -0.024 0.000 0.264 448 M C 1.592 177.787 176.300 -0.175 0.000 1.095 448 M CA 1.486 56.591 55.300 -0.325 0.000 1.125 448 M CB -1.223 31.096 32.600 -0.468 0.000 1.389 448 M HN 0.505 nan 8.290 nan 0.000 0.459 449 T N -3.415 111.049 114.554 -0.150 0.000 3.043 449 T HA 0.623 4.959 4.350 -0.024 0.000 0.272 449 T C 0.407 175.064 174.700 -0.072 0.000 0.990 449 T CA 0.080 62.126 62.100 -0.091 0.000 0.897 449 T CB 0.322 69.142 68.868 -0.079 0.000 1.111 449 T HN 0.139 nan 8.240 nan 0.000 0.529 450 A N 0.000 122.772 122.820 -0.081 0.000 2.254 450 A HA 0.000 4.305 4.320 -0.024 0.000 0.244 450 A CA 0.000 52.001 52.037 -0.061 0.000 0.836 450 A CB 0.000 18.963 19.000 -0.061 0.000 0.831 450 A HN 0.000 nan 8.150 nan 0.000 0.486