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 3bi4_1_A DATA FIRST_RESID 5 DATA SEQUENCE SPAKKKVIII GAGIAGLKAA STLHQNGIQD CLVLEARDRV GGRLQTVTGY DATA SEQUENCE QGRKYDIGAS WHHDTLTNPL FLEEAQLSLN DGRTRFVFDD DNFIYIDEER DATA SEQUENCE GRVDHDKELL LEIVDNEMSK FAELEFHQHL GVSDCSFFQL VMKYLLQRRQ DATA SEQUENCE FLTNDQIRYL PQLCRYLELW HGLDWKLLSA KDTYFGHQGR NAFALNYDSV DATA SEQUENCE VQRIAQSFPQ NWLKLScEVK SITREPSKNV TVNcEDGTVY NADYVIITVP DATA SEQUENCE QSVLNLSVQP EKNLRGRIEF QPPLKPVIQD AFDKIHFGAL GKVIFEFEEC DATA SEQUENCE CWSNESSKIV TLANSTNEFV EIVRNAENLD ELDSMLEREX XXXXTSVTCW DATA SEQUENCE SQPLFFVNLS KSTGVASFMM LMQAPLTNHI ESIREDKERL FSFFQPVLNK DATA SEQUENCE IMKCLDSEDV IDGMRXXXXX XXANKPVLRN IIVSNWTRDP YSRGAYSACF DATA SEQUENCE PGDDPVDMVV AMSNGQDSRI RFAGEHTIMD GAGCAYGAWE SGRREATRIS DATA SEQUENCE DLLKLEHHH 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.568 174.600 -0.053 0.000 1.055 5 S CA 0.000 58.177 58.200 -0.039 0.000 1.107 5 S CB 0.000 63.173 63.200 -0.044 0.000 0.593 6 P HA 0.516 nan 4.420 nan 0.000 0.265 6 P C -0.425 176.853 177.300 -0.035 0.000 1.222 6 P CA 0.370 63.419 63.100 -0.084 0.000 0.767 6 P CB 0.323 31.979 31.700 -0.074 0.000 0.801 7 A N 4.870 127.675 122.820 -0.025 0.000 2.587 7 A HA 0.030 4.336 4.320 -0.024 0.000 0.235 7 A C 0.576 178.223 177.584 0.105 0.000 1.044 7 A CA 0.218 52.298 52.037 0.072 0.000 0.754 7 A CB -0.073 19.029 19.000 0.170 0.000 0.968 7 A HN 0.465 nan 8.150 nan 0.000 0.509 8 K N 2.499 122.932 120.400 0.054 0.000 2.201 8 K HA 0.415 4.721 4.320 -0.024 0.000 0.278 8 K C -0.441 176.158 176.600 -0.001 0.000 1.027 8 K CA -0.364 55.935 56.287 0.021 0.000 0.909 8 K CB 1.319 33.820 32.500 0.001 0.000 1.062 8 K HN 0.608 nan 8.250 nan 0.000 0.465 9 K N 2.273 122.650 120.400 -0.038 0.000 2.477 9 K HA 0.251 4.557 4.320 -0.024 0.000 0.255 9 K C 0.483 177.021 176.600 -0.104 0.000 0.952 9 K CA -0.842 55.382 56.287 -0.105 0.000 0.826 9 K CB 2.030 34.417 32.500 -0.188 0.000 1.331 9 K HN 0.168 nan 8.250 nan 0.000 0.437 10 K N 0.137 120.464 120.400 -0.123 0.000 2.031 10 K HA 0.069 4.374 4.320 -0.024 0.000 0.205 10 K C 0.323 176.890 176.600 -0.055 0.000 1.049 10 K CA 1.005 57.251 56.287 -0.068 0.000 0.939 10 K CB 0.328 32.787 32.500 -0.067 0.000 0.717 10 K HN 0.344 nan 8.250 nan 0.000 0.438 11 V N 1.020 120.832 119.914 -0.170 0.000 2.760 11 V HA 0.395 4.500 4.120 -0.024 0.000 0.309 11 V C -0.859 175.074 176.094 -0.269 0.000 1.077 11 V CA -0.827 61.374 62.300 -0.165 0.000 0.910 11 V CB 2.124 33.833 31.823 -0.190 0.000 1.008 11 V HN 0.000 nan 8.190 nan 0.000 0.424 12 I N 5.074 125.520 120.570 -0.207 0.000 2.382 12 I HA 0.492 4.648 4.170 -0.024 0.000 0.286 12 I C -0.712 175.293 176.117 -0.186 0.000 1.002 12 I CA -0.373 60.781 61.300 -0.243 0.000 1.135 12 I CB 1.779 39.646 38.000 -0.223 0.000 1.288 12 I HN 0.453 nan 8.210 nan 0.000 0.448 13 I N 7.113 127.564 120.570 -0.198 0.000 2.315 13 I HA 0.279 4.435 4.170 -0.024 0.000 0.291 13 I C -0.431 175.627 176.117 -0.099 0.000 1.006 13 I CA -0.627 60.590 61.300 -0.139 0.000 1.265 13 I CB 1.356 39.265 38.000 -0.151 0.000 1.387 13 I HN 0.359 nan 8.210 nan 0.000 0.475 14 I N 6.188 126.725 120.570 -0.055 0.000 2.301 14 I HA 0.556 4.711 4.170 -0.024 0.000 0.292 14 I C 0.567 176.689 176.117 0.008 0.000 1.046 14 I CA 0.041 61.325 61.300 -0.026 0.000 1.282 14 I CB 0.761 38.761 38.000 0.000 0.000 1.409 14 I HN 0.745 nan 8.210 nan 0.000 0.484 15 G N 4.581 113.380 108.800 -0.003 0.000 3.233 15 G HA2 0.241 4.186 3.960 -0.024 0.000 0.686 15 G HA3 0.241 4.186 3.960 -0.024 0.000 0.686 15 G C -0.286 174.633 174.900 0.031 0.000 1.153 15 G CA -0.487 44.625 45.100 0.021 0.000 0.853 15 G HN 0.927 nan 8.290 nan 0.000 0.582 16 A N 1.749 124.596 122.820 0.044 0.000 2.833 16 A HA 0.764 5.069 4.320 -0.024 0.000 0.293 16 A C 1.423 179.060 177.584 0.089 0.000 1.338 16 A CA 1.123 53.207 52.037 0.078 0.000 0.959 16 A CB -0.275 18.783 19.000 0.097 0.000 1.094 16 A HN 2.095 nan 8.150 nan 0.000 0.569 17 G N -0.780 108.067 108.800 0.079 0.000 2.508 17 G HA2 0.351 4.297 3.960 -0.024 0.000 0.278 17 G HA3 0.351 4.297 3.960 -0.024 0.000 0.278 17 G C 0.995 175.947 174.900 0.088 0.000 1.389 17 G CA -0.268 44.877 45.100 0.075 0.000 1.050 17 G HN 0.300 nan 8.290 nan 0.000 0.522 18 I N -0.145 120.473 120.570 0.081 0.000 2.394 18 I HA -0.101 4.054 4.170 -0.024 0.000 0.251 18 I C 2.884 179.082 176.117 0.135 0.000 1.136 18 I CA 1.427 62.806 61.300 0.132 0.000 1.425 18 I CB -0.020 38.064 38.000 0.140 0.000 1.079 18 I HN 0.467 nan 8.210 nan 0.000 0.425 19 A N 0.476 123.354 122.820 0.096 0.000 1.877 19 A HA -0.147 4.158 4.320 -0.024 0.000 0.216 19 A C 2.348 179.941 177.584 0.015 0.000 1.186 19 A CA 1.794 53.865 52.037 0.056 0.000 0.620 19 A CB -1.531 17.505 19.000 0.061 0.000 0.822 19 A HN 0.482 nan 8.150 nan 0.000 0.443 20 G N -0.411 108.408 108.800 0.032 0.000 2.402 20 G HA2 -0.120 3.826 3.960 -0.024 0.000 0.216 20 G HA3 -0.120 3.826 3.960 -0.024 0.000 0.216 20 G C 1.568 176.461 174.900 -0.013 0.000 1.162 20 G CA 0.988 46.088 45.100 -0.000 0.000 0.777 20 G HN 0.418 nan 8.290 nan 0.000 0.539 21 L N -0.121 121.143 121.223 0.069 0.000 2.056 21 L HA -0.005 4.321 4.340 -0.024 0.000 0.207 21 L C 2.762 179.698 176.870 0.109 0.000 1.078 21 L CA 1.356 56.292 54.840 0.160 0.000 0.749 21 L CB -0.231 41.985 42.059 0.262 0.000 0.901 21 L HN 0.163 nan 8.230 nan 0.000 0.433 22 K N 0.682 121.109 120.400 0.045 0.000 2.097 22 K HA -0.095 4.210 4.320 -0.024 0.000 0.205 22 K C 2.008 178.527 176.600 -0.135 0.000 1.050 22 K CA 1.464 57.700 56.287 -0.085 0.000 0.938 22 K CB -0.338 31.962 32.500 -0.334 0.000 0.718 22 K HN 0.204 nan 8.250 nan 0.000 0.442 23 A N 0.722 123.466 122.820 -0.127 0.000 1.883 23 A HA -0.124 4.181 4.320 -0.024 0.000 0.217 23 A C 2.419 179.928 177.584 -0.125 0.000 1.186 23 A CA 2.343 54.299 52.037 -0.135 0.000 0.624 23 A CB -1.259 17.668 19.000 -0.123 0.000 0.822 23 A HN 0.431 nan 8.150 nan 0.000 0.444 24 A N -0.976 121.729 122.820 -0.192 0.000 1.877 24 A HA -0.126 4.180 4.320 -0.024 0.000 0.216 24 A C 2.505 180.039 177.584 -0.082 0.000 1.186 24 A CA 2.297 54.163 52.037 -0.285 0.000 0.620 24 A CB -1.078 17.315 19.000 -1.013 0.000 0.822 24 A HN 0.602 nan 8.150 nan 0.000 0.443 25 S N -1.105 114.608 115.700 0.022 0.000 2.370 25 S HA -0.156 4.299 4.470 -0.024 0.000 0.226 25 S C 2.076 176.757 174.600 0.136 0.000 1.033 25 S CA 2.282 60.619 58.200 0.228 0.000 1.011 25 S CB -0.589 62.752 63.200 0.236 0.000 0.852 25 S HN 0.630 nan 8.310 nan 0.000 0.457 26 T N 2.728 117.298 114.554 0.025 0.000 2.737 26 T HA 0.045 4.381 4.350 -0.024 0.000 0.265 26 T C 1.748 176.467 174.700 0.031 0.000 1.038 26 T CA 1.377 63.469 62.100 -0.013 0.000 1.144 26 T CB -0.402 68.404 68.868 -0.103 0.000 0.866 26 T HN 0.306 nan 8.240 nan 0.000 0.434 27 L N 0.184 121.443 121.223 0.061 0.000 1.989 27 L HA -0.193 4.132 4.340 -0.024 0.000 0.211 27 L C 2.594 179.594 176.870 0.217 0.000 1.071 27 L CA 1.886 56.790 54.840 0.107 0.000 0.749 27 L CB -0.634 41.488 42.059 0.105 0.000 0.890 27 L HN 0.338 nan 8.230 nan 0.000 0.431 28 H N -0.150 119.052 119.070 0.220 0.000 2.352 28 H HA -0.241 4.300 4.556 -0.024 0.000 0.299 28 H C 2.294 177.662 175.328 0.068 0.000 1.097 28 H CA 2.112 58.245 56.048 0.141 0.000 1.311 28 H CB -0.016 29.726 29.762 -0.032 0.000 1.377 28 H HN 0.306 nan 8.280 nan 0.000 0.504 29 Q N -0.158 119.654 119.800 0.019 0.000 2.135 29 Q HA -0.138 4.188 4.340 -0.024 0.000 0.204 29 Q C 0.676 176.632 176.000 -0.074 0.000 0.981 29 Q CA 1.605 57.376 55.803 -0.054 0.000 0.856 29 Q CB 0.095 28.842 28.738 0.015 0.000 0.902 29 Q HN 0.452 nan 8.270 nan 0.000 0.425 30 N N -0.494 118.186 118.700 -0.033 0.000 2.322 30 N HA 0.117 4.842 4.740 -0.024 0.000 0.216 30 N C 0.239 175.737 175.510 -0.021 0.000 1.144 30 N CA 0.848 53.882 53.050 -0.027 0.000 0.830 30 N CB 0.750 39.226 38.487 -0.019 0.000 1.034 30 N HN 0.438 nan 8.380 nan 0.000 0.484 31 G N 0.396 109.163 108.800 -0.055 0.000 2.168 31 G HA2 -0.261 3.684 3.960 -0.024 0.000 0.257 31 G HA3 -0.261 3.684 3.960 -0.024 0.000 0.257 31 G C 0.032 174.973 174.900 0.070 0.000 0.997 31 G CA -0.190 44.894 45.100 -0.027 0.000 0.708 31 G HN 0.245 nan 8.290 nan 0.000 0.520 32 I N 0.433 121.073 120.570 0.118 0.000 2.474 32 I HA 0.347 4.503 4.170 -0.024 0.000 0.287 32 I C 0.759 177.047 176.117 0.285 0.000 1.048 32 I CA 0.075 61.460 61.300 0.141 0.000 1.383 32 I CB 0.908 38.952 38.000 0.073 0.000 1.412 32 I HN 0.283 nan 8.210 nan 0.000 0.531 33 Q N 3.195 123.123 119.800 0.213 0.000 2.378 33 Q HA 0.303 4.629 4.340 -0.024 0.000 0.276 33 Q C -0.897 175.162 176.000 0.099 0.000 1.083 33 Q CA -0.829 55.157 55.803 0.303 0.000 0.856 33 Q CB 1.712 30.588 28.738 0.230 0.000 1.383 33 Q HN 0.534 nan 8.270 nan 0.000 0.458 34 D N 0.074 120.550 120.400 0.127 0.000 2.737 34 D HA -0.163 4.463 4.640 -0.024 0.000 0.238 34 D C -0.939 175.118 176.300 -0.404 0.000 1.157 34 D CA 0.558 54.507 54.000 -0.085 0.000 0.694 34 D CB -1.511 39.276 40.800 -0.021 0.000 1.021 34 D HN 0.368 nan 8.370 nan 0.000 0.420 35 C N 0.098 118.794 119.300 -1.006 0.000 2.710 35 C HA 0.848 5.293 4.460 -0.024 0.000 0.367 35 C C 0.076 174.365 174.990 -1.168 0.000 1.315 35 C CA -0.705 57.604 59.018 -1.181 0.000 1.764 35 C CB 1.798 28.587 27.740 -1.584 0.000 2.182 35 C HN 0.476 nan 8.230 nan 0.000 0.491 36 L N 0.588 121.355 121.223 -0.759 0.000 2.505 36 L HA 0.676 5.002 4.340 -0.024 0.000 0.259 36 L C -1.105 175.580 176.870 -0.309 0.000 0.952 36 L CA -0.104 54.455 54.840 -0.467 0.000 0.840 36 L CB 2.118 43.885 42.059 -0.486 0.000 1.358 36 L HN 0.467 nan 8.230 nan 0.000 0.409 37 V N 4.744 124.573 119.914 -0.142 0.000 2.376 37 V HA 0.490 4.595 4.120 -0.024 0.000 0.287 37 V C -0.441 175.622 176.094 -0.052 0.000 1.015 37 V CA -0.523 61.727 62.300 -0.084 0.000 0.834 37 V CB 1.534 33.359 31.823 0.003 0.000 1.001 37 V HN 0.482 nan 8.190 nan 0.000 0.428 38 L N 4.277 125.452 121.223 -0.080 0.000 2.265 38 L HA 0.665 4.991 4.340 -0.024 0.000 0.289 38 L C -0.206 176.639 176.870 -0.042 0.000 1.033 38 L CA -0.391 54.413 54.840 -0.060 0.000 0.814 38 L CB 1.486 43.497 42.059 -0.080 0.000 1.203 38 L HN 0.578 nan 8.230 nan 0.000 0.423 39 E N 2.210 122.390 120.200 -0.034 0.000 2.165 39 E HA 0.492 4.828 4.350 -0.024 0.000 0.266 39 E C 0.338 176.865 176.600 -0.121 0.000 0.889 39 E CA -0.306 56.059 56.400 -0.059 0.000 0.756 39 E CB 2.040 31.730 29.700 -0.016 0.000 1.131 39 E HN 0.568 nan 8.360 nan 0.000 0.411 40 A N 5.590 128.260 122.820 -0.250 0.000 1.902 40 A HA -0.072 4.233 4.320 -0.024 0.000 0.217 40 A C 1.120 178.483 177.584 -0.368 0.000 1.181 40 A CA 1.028 52.808 52.037 -0.429 0.000 0.623 40 A CB -0.245 18.164 19.000 -0.984 0.000 0.818 40 A HN 0.611 nan 8.150 nan 0.000 0.443 41 R N 0.001 120.314 120.500 -0.312 0.000 2.726 41 R HA 0.202 4.527 4.340 -0.024 0.000 0.272 41 R C -0.220 176.062 176.300 -0.031 0.000 1.097 41 R CA 0.320 56.361 56.100 -0.100 0.000 1.198 41 R CB 0.084 30.383 30.300 -0.001 0.000 1.114 41 R HN 0.521 nan 8.270 nan 0.000 0.550 42 D N 0.205 120.612 120.400 0.012 0.000 2.561 42 D HA 0.039 4.664 4.640 -0.024 0.000 0.232 42 D C -0.171 176.145 176.300 0.027 0.000 1.198 42 D CA -0.305 53.706 54.000 0.018 0.000 0.826 42 D CB -0.010 40.804 40.800 0.023 0.000 0.992 42 D HN 0.460 nan 8.370 nan 0.000 0.490 43 R N -1.680 118.840 120.500 0.034 0.000 2.716 43 R HA 0.589 4.915 4.340 -0.024 0.000 0.271 43 R C -1.088 175.246 176.300 0.056 0.000 1.028 43 R CA -1.127 55.000 56.100 0.046 0.000 0.883 43 R CB 0.863 31.196 30.300 0.055 0.000 1.250 43 R HN -0.074 nan 8.270 nan 0.000 0.465 44 V N -1.729 118.224 119.914 0.064 0.000 3.096 44 V HA 0.897 5.003 4.120 -0.024 0.000 0.319 44 V C 0.879 177.024 176.094 0.086 0.000 1.082 44 V CA 0.413 62.760 62.300 0.079 0.000 1.022 44 V CB 0.882 32.758 31.823 0.089 0.000 1.103 44 V HN 1.228 nan 8.190 nan 0.000 0.455 45 G N -0.516 108.337 108.800 0.089 0.000 2.376 45 G HA2 0.178 4.124 3.960 -0.024 0.000 0.208 45 G HA3 0.178 4.124 3.960 -0.024 0.000 0.208 45 G C 1.622 176.562 174.900 0.067 0.000 1.032 45 G CA 0.725 45.870 45.100 0.076 0.000 0.641 45 G HN 2.695 nan 8.290 nan 0.000 0.503 46 G N 0.622 109.487 108.800 0.107 0.000 2.596 46 G HA2 -0.358 3.588 3.960 -0.024 0.000 0.304 46 G HA3 -0.358 3.588 3.960 -0.024 0.000 0.304 46 G C 0.774 175.724 174.900 0.085 0.000 1.189 46 G CA 1.250 46.419 45.100 0.115 0.000 0.986 46 G HN 1.246 nan 8.290 nan 0.000 0.548 47 R N 0.140 120.549 120.500 -0.150 0.000 2.328 47 R HA 0.265 4.591 4.340 -0.024 0.000 0.206 47 R C 0.338 176.456 176.300 -0.303 0.000 0.990 47 R CA 0.093 55.869 56.100 -0.540 0.000 1.085 47 R CB -0.166 29.763 30.300 -0.618 0.000 0.998 47 R HN 0.229 nan 8.270 nan 0.000 0.484 48 L N 1.759 122.912 121.223 -0.117 0.000 2.313 48 L HA 0.328 4.654 4.340 -0.024 0.000 0.273 48 L C -0.627 176.280 176.870 0.061 0.000 1.028 48 L CA -0.022 54.744 54.840 -0.123 0.000 0.871 48 L CB 1.266 43.200 42.059 -0.207 0.000 1.242 48 L HN 0.161 nan 8.230 nan 0.000 0.434 49 Q N 2.206 122.100 119.800 0.157 0.000 2.271 49 Q HA 0.399 4.725 4.340 -0.024 0.000 0.268 49 Q C -1.364 174.731 176.000 0.158 0.000 1.021 49 Q CA -0.453 55.467 55.803 0.196 0.000 0.802 49 Q CB 2.459 31.383 28.738 0.309 0.000 1.282 49 Q HN 0.482 nan 8.270 nan 0.000 0.431 50 T N 3.518 118.137 114.554 0.109 0.000 2.756 50 T HA 0.462 4.798 4.350 -0.024 0.000 0.290 50 T C 0.043 174.791 174.700 0.081 0.000 0.985 50 T CA -0.496 61.656 62.100 0.087 0.000 0.955 50 T CB 0.801 69.700 68.868 0.052 0.000 0.930 50 T HN 0.476 nan 8.240 nan 0.000 0.451 51 V N 1.489 121.465 119.914 0.104 0.000 3.096 51 V HA 0.819 4.925 4.120 -0.024 0.000 0.319 51 V C 0.095 176.264 176.094 0.123 0.000 1.082 51 V CA -0.739 61.616 62.300 0.092 0.000 1.022 51 V CB 1.597 33.463 31.823 0.071 0.000 1.103 51 V HN 0.726 nan 8.190 nan 0.000 0.455 52 T N 1.511 116.122 114.554 0.095 0.000 2.855 52 T HA 0.818 5.154 4.350 -0.024 0.000 0.281 52 T C 0.282 175.063 174.700 0.135 0.000 1.007 52 T CA 0.361 62.522 62.100 0.102 0.000 1.009 52 T CB 1.442 70.337 68.868 0.044 0.000 0.983 52 T HN 1.337 nan 8.240 nan 0.000 0.455 53 G N 0.316 109.236 108.800 0.199 0.000 3.195 53 G HA2 0.446 4.392 3.960 -0.024 0.000 0.217 53 G HA3 0.446 4.392 3.960 -0.024 0.000 0.217 53 G C -1.122 173.896 174.900 0.198 0.000 1.166 53 G CA -0.712 44.507 45.100 0.198 0.000 0.812 53 G HN 0.589 nan 8.290 nan 0.000 0.617 54 Y N 1.808 122.162 120.300 0.090 0.000 2.944 54 Y HA 0.037 4.582 4.550 -0.008 0.000 0.340 54 Y C 1.453 177.394 175.900 0.069 0.000 1.275 54 Y CA 1.791 59.928 58.100 0.061 0.000 1.590 54 Y CB -0.044 38.446 38.460 0.051 0.000 1.218 54 Y HN 0.677 nan 8.280 nan 0.000 0.576 55 Q N 3.526 123.043 119.800 -0.472 0.000 2.461 55 Q HA -0.275 4.051 4.340 -0.024 0.000 0.273 55 Q C 1.039 176.956 176.000 -0.139 0.000 1.163 55 Q CA 0.864 56.443 55.803 -0.375 0.000 0.929 55 Q CB -1.917 26.554 28.738 -0.446 0.000 1.334 55 Q HN 1.362 nan 8.270 nan 0.000 0.499 56 G N 0.053 108.813 108.800 -0.068 0.000 2.153 56 G HA2 -0.374 3.572 3.960 -0.024 0.000 0.252 56 G HA3 -0.374 3.572 3.960 -0.024 0.000 0.252 56 G C 0.091 174.975 174.900 -0.026 0.000 0.994 56 G CA 0.490 45.570 45.100 -0.032 0.000 0.698 56 G HN 0.377 nan 8.290 nan 0.000 0.521 57 R N 0.403 120.909 120.500 0.010 0.000 2.537 57 R HA 0.352 4.678 4.340 -0.024 0.000 0.280 57 R C 0.451 176.612 176.300 -0.231 0.000 1.058 57 R CA 0.264 56.310 56.100 -0.090 0.000 1.057 57 R CB 0.538 30.865 30.300 0.044 0.000 0.973 57 R HN 0.192 nan 8.270 nan 0.000 0.438 58 K N 3.120 123.259 120.400 -0.435 0.000 2.138 58 K HA 0.340 4.645 4.320 -0.024 0.000 0.263 58 K C -1.044 175.166 176.600 -0.651 0.000 0.965 58 K CA -0.522 55.553 56.287 -0.353 0.000 0.868 58 K CB 1.523 33.919 32.500 -0.174 0.000 1.083 58 K HN 0.427 nan 8.250 nan 0.000 0.443 59 Y N -0.063 120.254 120.300 0.029 0.000 2.479 59 Y HA 0.134 4.672 4.550 -0.020 0.000 0.338 59 Y C -0.386 175.520 175.900 0.009 0.000 1.055 59 Y CA -1.146 56.972 58.100 0.030 0.000 1.023 59 Y CB 1.577 40.062 38.460 0.043 0.000 1.287 59 Y HN 0.458 nan 8.280 nan 0.000 0.447 60 D N 2.649 123.116 120.400 0.113 0.000 2.339 60 D HA 0.097 4.723 4.640 -0.024 0.000 0.256 60 D C 0.447 176.828 176.300 0.136 0.000 1.214 60 D CA 0.314 54.360 54.000 0.075 0.000 0.877 60 D CB 1.786 42.563 40.800 -0.037 0.000 1.111 60 D HN 0.562 nan 8.370 nan 0.000 0.478 61 I N 2.483 123.166 120.570 0.188 0.000 3.728 61 I HA 0.131 4.287 4.170 -0.024 0.000 0.307 61 I C 1.209 177.594 176.117 0.448 0.000 1.276 61 I CA 0.350 61.788 61.300 0.231 0.000 1.285 61 I CB 0.262 38.340 38.000 0.130 0.000 1.038 61 I HN 0.396 nan 8.210 nan 0.000 0.445 62 G N -0.411 108.619 108.800 0.383 0.000 3.410 62 G HA2 0.569 4.515 3.960 -0.024 0.000 0.189 62 G HA3 0.569 4.515 3.960 -0.024 0.000 0.189 62 G C -0.148 174.789 174.900 0.061 0.000 1.404 62 G CA 0.058 45.296 45.100 0.231 0.000 0.898 62 G HN 0.345 nan 8.290 nan 0.000 0.650 63 A N -0.657 122.112 122.820 -0.085 0.000 2.531 63 A HA 0.508 4.814 4.320 -0.024 0.000 0.236 63 A C 1.013 178.652 177.584 0.091 0.000 1.062 63 A CA 1.008 53.005 52.037 -0.067 0.000 0.760 63 A CB 0.649 19.422 19.000 -0.379 0.000 0.995 63 A HN 0.529 nan 8.150 nan 0.000 0.501 64 S N 0.381 116.114 115.700 0.055 0.000 2.727 64 S HA 0.197 4.653 4.470 -0.024 0.000 0.249 64 S C 0.021 174.186 174.600 -0.726 0.000 1.079 64 S CA -0.263 57.675 58.200 -0.436 0.000 0.912 64 S CB 0.116 62.809 63.200 -0.845 0.000 0.861 64 S HN 0.742 nan 8.310 nan 0.000 0.484 65 W N 2.054 123.200 121.300 -0.257 0.000 2.647 65 W HA 0.478 5.126 4.660 -0.020 0.000 0.353 65 W C -0.423 175.746 176.519 -0.583 0.000 1.080 65 W CA -0.566 56.505 57.345 -0.458 0.000 1.208 65 W CB 0.357 29.571 29.460 -0.411 0.000 1.396 65 W HN 0.129 nan 8.180 nan 0.000 0.573 66 H N 2.049 121.008 119.070 -0.185 0.000 2.594 66 H HA 0.209 4.751 4.556 -0.025 0.000 0.304 66 H C 0.269 175.454 175.328 -0.238 0.000 1.068 66 H CA 0.131 56.065 56.048 -0.190 0.000 1.308 66 H CB 0.613 30.201 29.762 -0.290 0.000 1.409 66 H HN 0.181 nan 8.280 nan 0.000 0.460 67 H N 1.697 120.871 119.070 0.172 0.000 2.499 67 H HA 0.034 4.577 4.556 -0.023 0.000 0.352 67 H C 0.345 175.673 175.328 0.000 0.000 1.237 67 H CA -0.423 55.697 56.048 0.119 0.000 1.343 67 H CB 0.870 30.767 29.762 0.224 0.000 1.578 67 H HN 0.647 nan 8.280 nan 0.000 0.577 68 D N 0.715 121.207 120.400 0.153 0.000 2.704 68 D HA -0.154 4.472 4.640 -0.024 0.000 0.232 68 D C 1.125 177.346 176.300 -0.131 0.000 1.183 68 D CA 1.096 55.113 54.000 0.029 0.000 0.647 68 D CB -1.328 39.512 40.800 0.067 0.000 1.013 68 D HN 0.767 nan 8.370 nan 0.000 0.415 69 T N -3.096 111.337 114.554 -0.201 0.000 3.025 69 T HA -0.089 4.246 4.350 -0.024 0.000 0.270 69 T C 2.065 176.722 174.700 -0.072 0.000 1.126 69 T CA 0.368 62.249 62.100 -0.364 0.000 1.105 69 T CB 0.018 68.406 68.868 -0.800 0.000 0.884 69 T HN 0.421 nan 8.240 nan 0.000 0.522 70 L N 1.413 122.626 121.223 -0.017 0.000 2.291 70 L HA 0.066 4.392 4.340 -0.024 0.000 0.214 70 L C 2.743 179.622 176.870 0.016 0.000 1.120 70 L CA 1.481 56.340 54.840 0.031 0.000 0.799 70 L CB -0.349 41.732 42.059 0.038 0.000 0.925 70 L HN 0.582 nan 8.230 nan 0.000 0.446 71 T N -6.472 108.061 114.554 -0.035 0.000 3.009 71 T HA 0.060 4.396 4.350 -0.024 0.000 0.267 71 T C 0.806 175.411 174.700 -0.160 0.000 0.942 71 T CA -0.423 61.645 62.100 -0.053 0.000 0.883 71 T CB -0.226 68.632 68.868 -0.018 0.000 1.192 71 T HN -0.020 nan 8.240 nan 0.000 0.524 72 N N 4.429 122.940 118.700 -0.315 0.000 2.418 72 N HA 0.060 4.786 4.740 -0.024 0.000 0.277 72 N C -1.157 174.163 175.510 -0.317 0.000 1.317 72 N CA -1.386 51.299 53.050 -0.608 0.000 0.922 72 N CB 1.330 39.462 38.487 -0.592 0.000 1.194 72 N HN 0.192 nan 8.380 nan 0.000 0.485 73 P HA -0.179 nan 4.420 nan 0.000 0.217 73 P C 1.569 178.575 177.300 -0.490 0.000 1.150 73 P CA 0.597 63.574 63.100 -0.206 0.000 0.832 73 P CB 0.385 32.119 31.700 0.056 0.000 0.787 74 L N -0.827 119.923 121.223 -0.788 0.000 2.056 74 L HA -0.054 4.272 4.340 -0.024 0.000 0.207 74 L C 2.486 179.059 176.870 -0.494 0.000 1.078 74 L CA 1.612 55.892 54.840 -0.933 0.000 0.749 74 L CB -1.700 39.819 42.059 -0.901 0.000 0.901 74 L HN -0.193 nan 8.230 nan 0.000 0.433 75 F N -0.262 119.361 119.950 -0.546 0.000 2.134 75 F HA -0.171 4.341 4.527 -0.025 0.000 0.299 75 F C 2.004 177.520 175.800 -0.473 0.000 1.097 75 F CA 1.669 59.240 58.000 -0.716 0.000 1.264 75 F CB -0.371 38.222 39.000 -0.679 0.000 1.001 75 F HN 0.063 nan 8.300 nan 0.000 0.479 76 L N 0.157 121.115 121.223 -0.442 0.000 2.079 76 L HA -0.223 4.102 4.340 -0.024 0.000 0.210 76 L C 2.447 179.109 176.870 -0.348 0.000 1.081 76 L CA 1.687 56.298 54.840 -0.382 0.000 0.752 76 L CB -0.772 41.201 42.059 -0.144 0.000 0.896 76 L HN 0.209 nan 8.230 nan 0.000 0.433 77 E N -0.308 119.719 120.200 -0.288 0.000 2.051 77 E HA -0.207 4.128 4.350 -0.024 0.000 0.192 77 E C 2.159 178.649 176.600 -0.185 0.000 0.991 77 E CA 1.003 57.303 56.400 -0.167 0.000 0.799 77 E CB 0.002 29.648 29.700 -0.090 0.000 0.748 77 E HN 0.411 nan 8.360 nan 0.000 0.449 78 E N 0.421 120.457 120.200 -0.275 0.000 2.118 78 E HA -0.190 4.146 4.350 -0.024 0.000 0.195 78 E C 1.997 178.536 176.600 -0.103 0.000 0.992 78 E CA 1.015 57.315 56.400 -0.167 0.000 0.804 78 E CB -0.208 29.376 29.700 -0.193 0.000 0.741 78 E HN 0.227 nan 8.360 nan 0.000 0.458 79 A N 1.063 123.671 122.820 -0.354 0.000 1.930 79 A HA -0.216 4.089 4.320 -0.024 0.000 0.217 79 A C 2.173 179.712 177.584 -0.075 0.000 1.175 79 A CA 1.677 53.609 52.037 -0.175 0.000 0.627 79 A CB -0.377 18.307 19.000 -0.525 0.000 0.815 79 A HN 0.128 nan 8.150 nan 0.000 0.443 80 Q N 0.068 119.801 119.800 -0.112 0.000 2.124 80 Q HA -0.055 4.270 4.340 -0.024 0.000 0.202 80 Q C 1.819 177.798 176.000 -0.035 0.000 0.977 80 Q CA 1.590 57.359 55.803 -0.056 0.000 0.850 80 Q CB -0.517 28.190 28.738 -0.051 0.000 0.901 80 Q HN 0.668 nan 8.270 nan 0.000 0.429 81 L N -0.647 120.553 121.223 -0.037 0.000 2.017 81 L HA -0.164 4.161 4.340 -0.024 0.000 0.208 81 L C 2.417 179.266 176.870 -0.035 0.000 1.073 81 L CA 1.445 56.269 54.840 -0.027 0.000 0.745 81 L CB -0.597 41.450 42.059 -0.021 0.000 0.894 81 L HN 0.137 nan 8.230 nan 0.000 0.432 82 S N -0.013 115.660 115.700 -0.045 0.000 2.382 82 S HA -0.161 4.295 4.470 -0.024 0.000 0.228 82 S C 1.831 176.401 174.600 -0.050 0.000 1.027 82 S CA 1.114 59.264 58.200 -0.083 0.000 0.991 82 S CB -0.318 62.773 63.200 -0.182 0.000 0.823 82 S HN 0.241 nan 8.310 nan 0.000 0.469 83 L N 2.306 123.516 121.223 -0.020 0.000 2.131 83 L HA -0.053 4.273 4.340 -0.024 0.000 0.210 83 L C 1.489 178.350 176.870 -0.014 0.000 1.092 83 L CA 1.650 56.485 54.840 -0.008 0.000 0.759 83 L CB -0.650 41.411 42.059 0.002 0.000 0.903 83 L HN 0.152 nan 8.230 nan 0.000 0.435 84 N N -0.175 118.513 118.700 -0.019 0.000 2.278 84 N HA -0.086 4.639 4.740 -0.024 0.000 0.181 84 N C 1.261 176.759 175.510 -0.020 0.000 1.023 84 N CA 1.359 54.399 53.050 -0.016 0.000 0.862 84 N CB -0.322 38.156 38.487 -0.014 0.000 1.003 84 N HN 0.575 nan 8.380 nan 0.000 0.431 85 D N -0.928 119.455 120.400 -0.027 0.000 2.350 85 D HA 0.135 4.761 4.640 -0.024 0.000 0.213 85 D C 1.169 177.447 176.300 -0.037 0.000 1.031 85 D CA 0.617 54.599 54.000 -0.029 0.000 0.861 85 D CB -0.325 40.457 40.800 -0.030 0.000 0.926 85 D HN 0.234 nan 8.370 nan 0.000 0.520 86 G N 0.588 109.362 108.800 -0.043 0.000 2.175 86 G HA2 -0.370 3.575 3.960 -0.024 0.000 0.265 86 G HA3 -0.370 3.575 3.960 -0.024 0.000 0.265 86 G C 0.209 175.068 174.900 -0.068 0.000 0.979 86 G CA 0.193 45.263 45.100 -0.050 0.000 0.663 86 G HN 0.473 nan 8.290 nan 0.000 0.533 87 R N 0.366 120.819 120.500 -0.078 0.000 2.490 87 R HA 0.448 4.773 4.340 -0.024 0.000 0.280 87 R C -0.001 176.210 176.300 -0.148 0.000 1.077 87 R CA 0.051 56.097 56.100 -0.090 0.000 1.065 87 R CB 0.574 30.830 30.300 -0.073 0.000 1.003 87 R HN 0.130 nan 8.270 nan 0.000 0.470 88 T N 3.554 118.019 114.554 -0.148 0.000 2.727 88 T HA 0.168 4.504 4.350 -0.024 0.000 0.295 88 T C 1.008 175.572 174.700 -0.228 0.000 0.915 88 T CA -0.161 61.809 62.100 -0.218 0.000 1.066 88 T CB 0.598 69.383 68.868 -0.137 0.000 0.891 88 T HN 0.444 nan 8.240 nan 0.000 0.516 89 R N 1.805 122.071 120.500 -0.390 0.000 2.404 89 R HA 0.296 4.621 4.340 -0.024 0.000 0.237 89 R C -0.347 175.922 176.300 -0.052 0.000 0.907 89 R CA 0.155 56.134 56.100 -0.201 0.000 1.063 89 R CB 0.504 30.753 30.300 -0.085 0.000 1.134 89 R HN 0.672 nan 8.270 nan 0.000 0.529 90 F N -3.651 116.329 119.950 0.050 0.000 2.807 90 F HA 0.567 5.081 4.527 -0.021 0.000 0.316 90 F C -1.547 174.337 175.800 0.142 0.000 1.162 90 F CA -1.618 56.428 58.000 0.077 0.000 0.910 90 F CB 1.060 40.150 39.000 0.151 0.000 1.314 90 F HN -0.338 nan 8.300 nan 0.000 0.454 91 V N 1.531 121.731 119.914 0.475 0.000 2.777 91 V HA 0.572 4.678 4.120 -0.024 0.000 0.306 91 V C -1.661 174.666 176.094 0.389 0.000 1.112 91 V CA -0.823 61.729 62.300 0.420 0.000 0.917 91 V CB 1.823 33.810 31.823 0.273 0.000 1.018 91 V HN 0.701 nan 8.190 nan 0.000 0.426 92 F N 6.089 126.234 119.950 0.325 0.000 2.462 92 F HA 0.325 4.837 4.527 -0.025 0.000 0.360 92 F C 1.207 177.132 175.800 0.209 0.000 1.134 92 F CA -0.132 58.017 58.000 0.249 0.000 1.148 92 F CB 0.769 39.881 39.000 0.187 0.000 1.147 92 F HN 0.730 nan 8.300 nan 0.000 0.550 93 D N 0.508 121.105 120.400 0.328 0.000 2.424 93 D HA 0.019 4.644 4.640 -0.024 0.000 0.220 93 D C -0.139 176.289 176.300 0.213 0.000 1.150 93 D CA -0.233 53.909 54.000 0.237 0.000 0.831 93 D CB -0.371 40.526 40.800 0.163 0.000 0.981 93 D HN 0.201 nan 8.370 nan 0.000 0.500 94 D N 0.776 121.323 120.400 0.245 0.000 2.382 94 D HA 0.279 4.905 4.640 -0.024 0.000 0.240 94 D C -0.106 176.287 176.300 0.154 0.000 1.146 94 D CA 0.634 54.760 54.000 0.211 0.000 0.897 94 D CB 1.271 42.214 40.800 0.237 0.000 1.197 94 D HN 0.163 nan 8.370 nan 0.000 0.432 95 D N -0.234 120.242 120.400 0.128 0.000 2.692 95 D HA 0.124 4.749 4.640 -0.024 0.000 0.303 95 D C -1.169 175.199 176.300 0.112 0.000 1.278 95 D CA -0.564 53.479 54.000 0.072 0.000 0.852 95 D CB 1.203 41.994 40.800 -0.014 0.000 1.375 95 D HN 0.070 nan 8.370 nan 0.000 0.453 96 N N 0.817 119.560 118.700 0.071 0.000 2.458 96 N HA 0.188 4.913 4.740 -0.024 0.000 0.270 96 N C -0.331 175.234 175.510 0.093 0.000 1.102 96 N CA 0.024 53.145 53.050 0.119 0.000 0.967 96 N CB 0.145 38.656 38.487 0.040 0.000 1.078 96 N HN 0.194 nan 8.380 nan 0.000 0.471 97 F N 1.819 121.722 119.950 -0.079 0.000 2.529 97 F HA 0.190 4.704 4.527 -0.022 0.000 0.365 97 F C 1.200 176.807 175.800 -0.321 0.000 1.102 97 F CA -0.033 57.806 58.000 -0.269 0.000 1.271 97 F CB 0.375 39.070 39.000 -0.510 0.000 1.120 97 F HN 0.223 nan 8.300 nan 0.000 0.579 98 I N 4.776 125.193 120.570 -0.255 0.000 2.336 98 I HA 0.195 4.350 4.170 -0.024 0.000 0.292 98 I C -0.986 174.999 176.117 -0.221 0.000 0.991 98 I CA -0.664 60.552 61.300 -0.141 0.000 1.227 98 I CB 0.874 38.806 38.000 -0.113 0.000 1.366 98 I HN 0.434 nan 8.210 nan 0.000 0.466 99 Y N 6.661 127.051 120.300 0.150 0.000 2.335 99 Y HA 0.565 5.102 4.550 -0.023 0.000 0.338 99 Y C -0.009 175.969 175.900 0.130 0.000 0.977 99 Y CA -0.631 57.571 58.100 0.170 0.000 1.114 99 Y CB 1.607 40.173 38.460 0.177 0.000 1.182 99 Y HN 0.325 nan 8.280 nan 0.000 0.463 100 I N 3.061 123.807 120.570 0.293 0.000 2.436 100 I HA 0.247 4.402 4.170 -0.024 0.000 0.289 100 I C -0.986 175.307 176.117 0.293 0.000 1.010 100 I CA -0.664 60.773 61.300 0.229 0.000 1.098 100 I CB 1.865 39.967 38.000 0.170 0.000 1.266 100 I HN 0.577 nan 8.210 nan 0.000 0.434 101 D N 3.955 124.482 120.400 0.211 0.000 2.181 101 D HA 0.131 4.757 4.640 -0.024 0.000 0.248 101 D C 0.959 177.262 176.300 0.006 0.000 1.020 101 D CA -0.366 53.749 54.000 0.191 0.000 0.891 101 D CB 1.727 42.668 40.800 0.235 0.000 1.187 101 D HN 0.621 nan 8.370 nan 0.000 0.443 102 E N 2.227 122.228 120.200 -0.332 0.000 2.038 102 E HA -0.280 4.056 4.350 -0.024 0.000 0.195 102 E C 1.305 177.692 176.600 -0.355 0.000 1.000 102 E CA 1.422 57.359 56.400 -0.772 0.000 0.803 102 E CB 0.148 28.826 29.700 -1.704 0.000 0.750 102 E HN 0.690 nan 8.360 nan 0.000 0.448 103 E N 0.049 120.108 120.200 -0.235 0.000 2.021 103 E HA -0.193 4.143 4.350 -0.024 0.000 0.189 103 E C 2.347 178.919 176.600 -0.047 0.000 0.980 103 E CA 0.773 57.101 56.400 -0.119 0.000 0.803 103 E CB -0.122 29.535 29.700 -0.071 0.000 0.766 103 E HN 0.077 nan 8.360 nan 0.000 0.449 104 R N -0.077 120.426 120.500 0.005 0.000 2.148 104 R HA 0.019 4.344 4.340 -0.024 0.000 0.223 104 R C 0.898 177.186 176.300 -0.021 0.000 1.088 104 R CA 1.151 57.246 56.100 -0.008 0.000 0.985 104 R CB -0.128 30.144 30.300 -0.045 0.000 0.880 104 R HN 0.374 nan 8.270 nan 0.000 0.451 105 G N 0.244 109.043 108.800 -0.001 0.000 2.499 105 G HA2 -0.312 3.634 3.960 -0.024 0.000 0.232 105 G HA3 -0.312 3.634 3.960 -0.024 0.000 0.232 105 G C -1.129 173.793 174.900 0.037 0.000 1.251 105 G CA -0.110 45.002 45.100 0.019 0.000 0.917 105 G HN 0.368 nan 8.290 nan 0.000 0.580 106 R N 0.193 120.716 120.500 0.039 0.000 2.484 106 R HA 0.329 4.655 4.340 -0.024 0.000 0.293 106 R C 1.196 177.519 176.300 0.039 0.000 1.023 106 R CA 0.669 56.806 56.100 0.063 0.000 1.037 106 R CB 0.633 30.969 30.300 0.060 0.000 0.951 106 R HN 1.204 nan 8.270 nan 0.000 0.418 107 V N -1.497 118.461 119.914 0.074 0.000 3.166 107 V HA 0.100 4.206 4.120 -0.024 0.000 0.332 107 V C 0.020 176.175 176.094 0.101 0.000 1.434 107 V CA -0.539 61.765 62.300 0.006 0.000 1.121 107 V CB -0.030 31.724 31.823 -0.116 0.000 1.062 107 V HN 0.693 nan 8.190 nan 0.000 0.489 108 D N -0.194 120.331 120.400 0.208 0.000 2.225 108 D HA 0.117 4.742 4.640 -0.024 0.000 0.249 108 D C 0.585 177.043 176.300 0.264 0.000 1.052 108 D CA -0.315 53.871 54.000 0.311 0.000 0.909 108 D CB 0.634 41.671 40.800 0.396 0.000 1.186 108 D HN 0.355 nan 8.370 nan 0.000 0.431 109 H N 0.118 119.269 119.070 0.135 0.000 2.655 109 H HA -0.209 4.333 4.556 -0.023 0.000 0.313 109 H C -0.902 174.460 175.328 0.057 0.000 1.141 109 H CA 0.790 56.891 56.048 0.089 0.000 1.138 109 H CB -0.672 29.143 29.762 0.088 0.000 1.446 109 H HN 0.563 nan 8.280 nan 0.000 0.415 110 D N 1.297 121.698 120.400 0.001 0.000 2.295 110 D HA 0.036 4.661 4.640 -0.024 0.000 0.248 110 D C 1.454 177.705 176.300 -0.083 0.000 1.154 110 D CA 0.118 54.100 54.000 -0.030 0.000 0.857 110 D CB 0.706 41.495 40.800 -0.019 0.000 1.117 110 D HN 0.655 nan 8.370 nan 0.000 0.468 111 K N 2.069 122.418 120.400 -0.086 0.000 2.286 111 K HA -0.227 4.078 4.320 -0.024 0.000 0.203 111 K C 1.382 177.953 176.600 -0.049 0.000 1.045 111 K CA 1.661 57.899 56.287 -0.081 0.000 0.935 111 K CB 0.005 32.474 32.500 -0.052 0.000 0.737 111 K HN 0.379 nan 8.250 nan 0.000 0.460 112 E N 1.654 121.833 120.200 -0.035 0.000 2.290 112 E HA 0.188 4.523 4.350 -0.024 0.000 0.199 112 E C 1.936 178.528 176.600 -0.013 0.000 0.912 112 E CA 0.237 56.625 56.400 -0.020 0.000 0.924 112 E CB -0.430 29.262 29.700 -0.014 0.000 0.901 112 E HN 0.280 nan 8.360 nan 0.000 0.487 113 L N -0.117 121.092 121.223 -0.023 0.000 2.072 113 L HA 0.158 4.483 4.340 -0.024 0.000 0.205 113 L C 1.081 177.952 176.870 0.002 0.000 1.079 113 L CA 0.753 55.585 54.840 -0.013 0.000 0.752 113 L CB -0.302 41.727 42.059 -0.050 0.000 0.906 113 L HN 0.321 nan 8.230 nan 0.000 0.436 114 L N -0.203 121.012 121.223 -0.014 0.000 3.781 114 L HA -0.293 4.033 4.340 -0.024 0.000 0.426 114 L C 1.469 178.347 176.870 0.013 0.000 1.197 114 L CA -0.230 54.604 54.840 -0.009 0.000 0.907 114 L CB -1.765 40.291 42.059 -0.005 0.000 1.812 114 L HN 0.326 nan 8.230 nan 0.000 0.956 115 L N -0.759 120.470 121.223 0.009 0.000 2.013 115 L HA -0.248 4.077 4.340 -0.024 0.000 0.212 115 L C 2.370 179.240 176.870 -0.001 0.000 1.073 115 L CA 2.038 56.881 54.840 0.004 0.000 0.753 115 L CB -0.288 41.746 42.059 -0.043 0.000 0.890 115 L HN 0.381 nan 8.230 nan 0.000 0.432 116 E N 0.497 120.702 120.200 0.008 0.000 2.097 116 E HA -0.224 4.111 4.350 -0.024 0.000 0.196 116 E C 2.136 178.755 176.600 0.032 0.000 1.000 116 E CA 1.401 57.820 56.400 0.031 0.000 0.804 116 E CB -0.320 29.432 29.700 0.087 0.000 0.740 116 E HN 0.461 nan 8.360 nan 0.000 0.454 117 I N 0.281 120.870 120.570 0.031 0.000 2.252 117 I HA -0.218 3.937 4.170 -0.024 0.000 0.245 117 I C 2.207 178.344 176.117 0.034 0.000 1.102 117 I CA 1.107 62.424 61.300 0.029 0.000 1.385 117 I CB -0.390 37.624 38.000 0.024 0.000 1.064 117 I HN 0.096 nan 8.210 nan 0.000 0.414 118 V N -1.802 118.141 119.914 0.048 0.000 2.809 118 V HA -0.183 3.922 4.120 -0.024 0.000 0.256 118 V C 1.949 178.051 176.094 0.012 0.000 1.080 118 V CA 1.900 64.244 62.300 0.074 0.000 1.102 118 V CB -0.796 31.106 31.823 0.132 0.000 0.705 118 V HN 0.354 nan 8.190 nan 0.000 0.475 119 D N 2.158 122.564 120.400 0.009 0.000 2.144 119 D HA -0.123 4.503 4.640 -0.024 0.000 0.200 119 D C 2.164 178.450 176.300 -0.023 0.000 0.978 119 D CA 1.933 55.933 54.000 0.001 0.000 0.833 119 D CB -0.407 40.424 40.800 0.052 0.000 0.961 119 D HN 0.558 nan 8.370 nan 0.000 0.470 120 N N 0.411 119.105 118.700 -0.011 0.000 2.166 120 N HA -0.188 4.538 4.740 -0.024 0.000 0.186 120 N C 1.877 177.351 175.510 -0.060 0.000 1.019 120 N CA 1.573 54.606 53.050 -0.028 0.000 0.856 120 N CB -0.832 37.649 38.487 -0.010 0.000 0.993 120 N HN 0.489 nan 8.380 nan 0.000 0.426 121 E N -0.897 119.278 120.200 -0.042 0.000 2.072 121 E HA -0.201 4.134 4.350 -0.024 0.000 0.191 121 E C 2.116 178.637 176.600 -0.133 0.000 0.985 121 E CA 1.529 57.918 56.400 -0.018 0.000 0.801 121 E CB -0.160 29.593 29.700 0.088 0.000 0.750 121 E HN 0.584 nan 8.360 nan 0.000 0.452 122 M N 1.074 120.446 119.600 -0.380 0.000 2.073 122 M HA -0.204 4.262 4.480 -0.024 0.000 0.258 122 M C 2.279 178.396 176.300 -0.304 0.000 1.070 122 M CA 2.595 57.502 55.300 -0.656 0.000 1.103 122 M CB -0.676 31.580 32.600 -0.573 0.000 1.321 122 M HN 0.134 nan 8.290 nan 0.000 0.405 123 S N -0.698 114.805 115.700 -0.328 0.000 2.399 123 S HA -0.173 4.282 4.470 -0.024 0.000 0.231 123 S C 1.998 176.321 174.600 -0.461 0.000 1.022 123 S CA 1.529 59.299 58.200 -0.718 0.000 0.983 123 S CB -0.677 62.222 63.200 -0.503 0.000 0.803 123 S HN 0.556 nan 8.310 nan 0.000 0.480 124 K N 1.359 121.631 120.400 -0.213 0.000 2.097 124 K HA 0.027 4.332 4.320 -0.024 0.000 0.205 124 K C 1.689 178.254 176.600 -0.058 0.000 1.050 124 K CA 1.190 57.409 56.287 -0.114 0.000 0.938 124 K CB -0.982 31.493 32.500 -0.041 0.000 0.718 124 K HN 0.390 nan 8.250 nan 0.000 0.442 125 F N 0.877 120.739 119.950 -0.146 0.000 2.095 125 F HA -0.128 4.385 4.527 -0.024 0.000 0.298 125 F C 1.868 177.599 175.800 -0.115 0.000 1.104 125 F CA 1.845 59.809 58.000 -0.061 0.000 1.232 125 F CB -0.825 38.204 39.000 0.049 0.000 0.987 125 F HN 0.081 nan 8.300 nan 0.000 0.475 126 A N -0.048 122.644 122.820 -0.213 0.000 1.902 126 A HA -0.249 4.057 4.320 -0.024 0.000 0.217 126 A C 2.297 179.755 177.584 -0.209 0.000 1.181 126 A CA 1.822 53.707 52.037 -0.254 0.000 0.623 126 A CB -1.105 17.744 19.000 -0.252 0.000 0.818 126 A HN 0.607 nan 8.150 nan 0.000 0.443 127 E N -0.076 120.000 120.200 -0.206 0.000 2.051 127 E HA -0.176 4.159 4.350 -0.024 0.000 0.192 127 E C 1.885 178.428 176.600 -0.094 0.000 0.991 127 E CA 1.291 57.631 56.400 -0.099 0.000 0.799 127 E CB -0.218 29.415 29.700 -0.112 0.000 0.748 127 E HN 0.647 nan 8.360 nan 0.000 0.449 128 L N 0.552 121.682 121.223 -0.155 0.000 2.275 128 L HA -0.129 4.196 4.340 -0.024 0.000 0.215 128 L C 2.464 179.229 176.870 -0.174 0.000 1.119 128 L CA 0.763 55.530 54.840 -0.122 0.000 0.790 128 L CB -0.244 41.747 42.059 -0.113 0.000 0.919 128 L HN 0.127 nan 8.230 nan 0.000 0.443 129 E N 0.237 120.167 120.200 -0.450 0.000 2.072 129 E HA -0.129 4.207 4.350 -0.024 0.000 0.190 129 E C 1.703 177.913 176.600 -0.652 0.000 0.982 129 E CA 1.692 57.642 56.400 -0.752 0.000 0.803 129 E CB 0.047 29.025 29.700 -1.205 0.000 0.755 129 E HN 0.461 nan 8.360 nan 0.000 0.453 130 F N -2.223 117.749 119.950 0.037 0.000 2.619 130 F HA 0.247 4.759 4.527 -0.024 0.000 0.281 130 F C 1.225 177.100 175.800 0.124 0.000 1.065 130 F CA 0.301 58.365 58.000 0.107 0.000 1.304 130 F CB -0.706 38.325 39.000 0.052 0.000 1.059 130 F HN 0.008 nan 8.300 nan 0.000 0.648 131 H N 0.865 120.056 119.070 0.200 0.000 3.237 131 H HA 0.330 4.871 4.556 -0.024 0.000 0.263 131 H C 1.188 176.450 175.328 -0.109 0.000 0.854 131 H CA 0.417 56.492 56.048 0.044 0.000 1.416 131 H CB -1.441 nan 29.762 nan 0.000 1.432 131 H HN 0.669 nan 8.280 nan 0.000 0.529 132 Q N 1.545 121.312 119.800 -0.054 0.000 2.451 132 Q HA -0.154 4.171 4.340 -0.024 0.000 0.305 132 Q C -0.193 175.691 176.000 -0.194 0.000 1.345 132 Q CA 1.696 57.434 55.803 -0.109 0.000 0.854 132 Q CB -2.847 nan 28.738 nan 0.000 1.162 132 Q HN 1.231 nan 8.270 nan 0.000 0.440 133 H N -1.131 117.968 119.070 0.048 0.000 2.547 133 H HA 0.718 5.259 4.556 -0.024 0.000 0.342 133 H C 0.060 175.419 175.328 0.052 0.000 1.048 133 H CA -1.104 54.968 56.048 0.041 0.000 1.204 133 H CB 1.536 31.321 29.762 0.038 0.000 1.493 133 H HN 0.546 nan 8.280 nan 0.000 0.511 134 L N 1.320 122.653 121.223 0.183 0.000 2.309 134 L HA 0.343 4.669 4.340 -0.024 0.000 0.282 134 L C 1.077 178.002 176.870 0.092 0.000 1.036 134 L CA -0.252 54.654 54.840 0.111 0.000 0.806 134 L CB 1.671 43.774 42.059 0.074 0.000 1.220 134 L HN 0.989 nan 8.230 nan 0.000 0.429 135 G N 2.618 111.463 108.800 0.075 0.000 2.137 135 G HA2 -0.205 3.741 3.960 -0.024 0.000 0.237 135 G HA3 -0.205 3.741 3.960 -0.024 0.000 0.237 135 G C -0.201 174.731 174.900 0.053 0.000 1.002 135 G CA -0.175 44.957 45.100 0.054 0.000 0.702 135 G HN 0.368 nan 8.290 nan 0.000 0.515 136 V N 1.275 121.239 119.914 0.084 0.000 2.432 136 V HA 0.559 4.664 4.120 -0.024 0.000 0.275 136 V C 1.087 177.260 176.094 0.132 0.000 1.043 136 V CA -0.160 62.196 62.300 0.094 0.000 0.925 136 V CB 1.553 33.464 31.823 0.147 0.000 0.985 136 V HN 0.396 nan 8.190 nan 0.000 0.466 137 S N 2.999 118.764 115.700 0.108 0.000 2.579 137 S HA 0.030 4.486 4.470 -0.024 0.000 0.275 137 S C 0.858 175.569 174.600 0.185 0.000 1.345 137 S CA -0.283 57.983 58.200 0.111 0.000 1.031 137 S CB 0.976 64.223 63.200 0.079 0.000 0.892 137 S HN 0.936 nan 8.310 nan 0.000 0.529 138 D N 0.555 121.032 120.400 0.129 0.000 2.128 138 D HA -0.020 4.605 4.640 -0.024 0.000 0.213 138 D C 1.001 177.401 176.300 0.168 0.000 0.983 138 D CA 1.374 55.437 54.000 0.105 0.000 0.889 138 D CB -0.384 40.430 40.800 0.023 0.000 1.018 138 D HN 0.985 nan 8.370 nan 0.000 0.448 139 C N -0.694 118.677 119.300 0.119 0.000 0.168 139 C HA 0.011 4.457 4.460 -0.024 0.000 0.017 139 C C 0.366 175.434 174.990 0.130 0.000 0.171 139 C CA -0.740 58.352 59.018 0.124 0.000 0.499 139 C CB -2.281 25.549 27.740 0.151 0.000 3.212 139 C HN 0.619 nan 8.230 nan 0.000 1.118 140 S N 2.166 117.940 115.700 0.123 0.000 2.632 140 S HA 0.534 4.990 4.470 -0.024 0.000 0.267 140 S C 0.586 175.327 174.600 0.235 0.000 1.276 140 S CA 0.208 58.499 58.200 0.152 0.000 0.998 140 S CB 0.816 64.090 63.200 0.123 0.000 0.953 140 S HN 2.010 nan 8.310 nan 0.000 0.547 141 F N 1.192 121.207 119.950 0.108 0.000 2.102 141 F HA -0.102 4.410 4.527 -0.024 0.000 0.298 141 F C 1.940 177.828 175.800 0.147 0.000 1.105 141 F CA 1.591 59.684 58.000 0.154 0.000 1.239 141 F CB -0.301 38.796 39.000 0.163 0.000 0.991 141 F HN 0.727 nan 8.300 nan 0.000 0.474 142 F N 2.181 121.986 119.950 -0.242 0.000 2.063 142 F HA -0.325 4.188 4.527 -0.024 0.000 0.298 142 F C 2.637 178.151 175.800 -0.476 0.000 1.109 142 F CA 3.044 60.566 58.000 -0.796 0.000 1.212 142 F CB -1.399 36.902 39.000 -1.165 0.000 0.973 142 F HN 0.156 nan 8.300 nan 0.000 0.480 143 Q N 0.672 120.198 119.800 -0.457 0.000 2.181 143 Q HA -0.150 4.176 4.340 -0.024 0.000 0.205 143 Q C 2.155 178.028 176.000 -0.212 0.000 0.980 143 Q CA 1.867 57.421 55.803 -0.415 0.000 0.862 143 Q CB -1.470 27.220 28.738 -0.081 0.000 0.905 143 Q HN 0.656 nan 8.270 nan 0.000 0.429 144 L N -0.055 121.161 121.223 -0.011 0.000 2.056 144 L HA -0.064 4.261 4.340 -0.024 0.000 0.207 144 L C 2.533 179.498 176.870 0.159 0.000 1.078 144 L CA 1.724 56.677 54.840 0.189 0.000 0.749 144 L CB -0.353 41.955 42.059 0.415 0.000 0.901 144 L HN 0.282 nan 8.230 nan 0.000 0.433 145 V N -0.493 119.398 119.914 -0.039 0.000 2.407 145 V HA -0.285 3.821 4.120 -0.024 0.000 0.248 145 V C 2.585 178.647 176.094 -0.053 0.000 1.055 145 V CA 1.646 63.929 62.300 -0.028 0.000 1.049 145 V CB -0.589 31.143 31.823 -0.151 0.000 0.662 145 V HN 0.411 nan 8.190 nan 0.000 0.455 146 M N -0.252 119.174 119.600 -0.290 0.000 2.175 146 M HA -0.152 4.313 4.480 -0.024 0.000 0.264 146 M C 2.160 178.378 176.300 -0.136 0.000 1.063 146 M CA 1.680 56.825 55.300 -0.258 0.000 1.119 146 M CB -1.145 31.142 32.600 -0.521 0.000 1.377 146 M HN 0.338 nan 8.290 nan 0.000 0.415 147 K N -0.472 119.883 120.400 -0.075 0.000 2.025 147 K HA -0.221 4.085 4.320 -0.024 0.000 0.207 147 K C 2.174 178.706 176.600 -0.114 0.000 1.049 147 K CA 1.339 57.620 56.287 -0.011 0.000 0.933 147 K CB -0.358 32.226 32.500 0.140 0.000 0.714 147 K HN 0.214 nan 8.250 nan 0.000 0.438 148 Y N 1.726 121.832 120.300 -0.323 0.000 2.128 148 Y HA -0.254 4.281 4.550 -0.024 0.000 0.284 148 Y C 1.712 177.340 175.900 -0.454 0.000 1.154 148 Y CA 1.770 59.355 58.100 -0.857 0.000 1.149 148 Y CB -0.376 37.649 38.460 -0.726 0.000 0.976 148 Y HN 0.021 nan 8.280 nan 0.000 0.505 149 L N -0.637 120.390 121.223 -0.327 0.000 2.012 149 L HA -0.238 4.087 4.340 -0.024 0.000 0.210 149 L C 2.497 179.151 176.870 -0.360 0.000 1.073 149 L CA 1.409 56.058 54.840 -0.319 0.000 0.748 149 L CB -0.856 41.169 42.059 -0.057 0.000 0.891 149 L HN 0.360 nan 8.230 nan 0.000 0.431 150 L N -0.246 120.808 121.223 -0.282 0.000 2.017 150 L HA -0.246 4.079 4.340 -0.024 0.000 0.208 150 L C 2.527 179.233 176.870 -0.273 0.000 1.073 150 L CA 1.817 56.510 54.840 -0.245 0.000 0.745 150 L CB -0.523 41.432 42.059 -0.174 0.000 0.894 150 L HN 0.240 nan 8.230 nan 0.000 0.432 151 Q N -1.102 118.517 119.800 -0.301 0.000 2.297 151 Q HA -0.056 4.270 4.340 -0.024 0.000 0.204 151 Q C 1.288 177.100 176.000 -0.313 0.000 0.962 151 Q CA 0.710 56.358 55.803 -0.258 0.000 0.879 151 Q CB 0.148 28.777 28.738 -0.182 0.000 0.947 151 Q HN 0.398 nan 8.270 nan 0.000 0.462 152 R N 0.185 120.398 120.500 -0.478 0.000 2.437 152 R HA 0.099 4.424 4.340 -0.024 0.000 0.257 152 R C 1.683 177.718 176.300 -0.442 0.000 0.927 152 R CA 0.025 55.879 56.100 -0.410 0.000 1.078 152 R CB 0.059 30.005 30.300 -0.589 0.000 1.161 152 R HN 0.305 nan 8.270 nan 0.000 0.529 153 R N 1.006 121.254 120.500 -0.420 0.000 2.165 153 R HA -0.262 4.064 4.340 -0.024 0.000 0.254 153 R C 1.633 177.700 176.300 -0.389 0.000 1.153 153 R CA 1.960 57.854 56.100 -0.344 0.000 0.971 153 R CB -0.633 29.489 30.300 -0.297 0.000 0.878 153 R HN 0.231 nan 8.270 nan 0.000 0.449 154 Q N 0.317 119.743 119.800 -0.623 0.000 2.297 154 Q HA -0.107 4.218 4.340 -0.024 0.000 0.208 154 Q C 0.668 176.283 176.000 -0.642 0.000 0.981 154 Q CA 1.489 56.854 55.803 -0.731 0.000 0.876 154 Q CB 0.028 28.131 28.738 -1.058 0.000 0.921 154 Q HN 0.620 nan 8.270 nan 0.000 0.446 155 F N -0.123 119.769 119.950 -0.098 0.000 2.668 155 F HA 0.338 4.851 4.527 -0.024 0.000 0.301 155 F C -0.217 175.548 175.800 -0.058 0.000 1.106 155 F CA -0.543 57.415 58.000 -0.070 0.000 1.289 155 F CB 0.648 39.606 39.000 -0.070 0.000 1.006 155 F HN -0.123 nan 8.300 nan 0.000 0.535 156 L N 0.385 121.607 121.223 -0.001 0.000 2.370 156 L HA 0.496 4.821 4.340 -0.024 0.000 0.266 156 L C 0.372 177.240 176.870 -0.005 0.000 1.002 156 L CA -0.980 53.867 54.840 0.012 0.000 0.818 156 L CB 2.369 44.414 42.059 -0.024 0.000 1.325 156 L HN 0.039 nan 8.230 nan 0.000 0.418 157 T N -2.592 111.978 114.554 0.027 0.000 2.788 157 T HA 0.201 4.537 4.350 -0.024 0.000 0.280 157 T C 0.777 175.494 174.700 0.027 0.000 0.984 157 T CA -0.444 61.669 62.100 0.022 0.000 0.972 157 T CB 0.860 69.751 68.868 0.038 0.000 1.039 157 T HN 0.624 nan 8.240 nan 0.000 0.530 158 N N 0.341 119.056 118.700 0.025 0.000 2.084 158 N HA -0.141 4.585 4.740 -0.024 0.000 0.190 158 N C 1.230 176.796 175.510 0.094 0.000 1.030 158 N CA 1.229 54.297 53.050 0.031 0.000 0.849 158 N CB -0.133 38.368 38.487 0.022 0.000 1.012 158 N HN 0.624 nan 8.380 nan 0.000 0.423 159 D N 0.974 121.457 120.400 0.137 0.000 2.178 159 D HA -0.124 4.501 4.640 -0.024 0.000 0.201 159 D C 1.878 178.362 176.300 0.307 0.000 0.980 159 D CA 0.998 55.160 54.000 0.271 0.000 0.842 159 D CB -0.111 40.819 40.800 0.217 0.000 0.948 159 D HN 0.393 nan 8.370 nan 0.000 0.472 160 Q N -0.058 119.851 119.800 0.181 0.000 2.079 160 Q HA -0.015 4.311 4.340 -0.024 0.000 0.200 160 Q C 2.414 178.525 176.000 0.185 0.000 0.974 160 Q CA 0.620 56.526 55.803 0.172 0.000 0.840 160 Q CB 0.132 28.941 28.738 0.119 0.000 0.898 160 Q HN 0.335 nan 8.270 nan 0.000 0.430 161 I N 0.364 121.021 120.570 0.144 0.000 2.394 161 I HA -0.252 3.904 4.170 -0.024 0.000 0.251 161 I C 2.608 178.895 176.117 0.283 0.000 1.136 161 I CA 0.914 62.309 61.300 0.157 0.000 1.425 161 I CB -0.182 37.829 38.000 0.017 0.000 1.079 161 I HN 0.161 nan 8.210 nan 0.000 0.425 162 R N 0.523 121.139 120.500 0.194 0.000 2.052 162 R HA -0.151 4.174 4.340 -0.024 0.000 0.226 162 R C 2.316 178.556 176.300 -0.099 0.000 1.145 162 R CA 1.637 57.784 56.100 0.077 0.000 0.952 162 R CB -0.301 29.900 30.300 -0.165 0.000 0.847 162 R HN 0.202 nan 8.270 nan 0.000 0.431 163 Y N 0.419 120.783 120.300 0.107 0.000 2.365 163 Y HA -0.075 4.461 4.550 -0.024 0.000 0.293 163 Y C 2.018 177.946 175.900 0.047 0.000 1.119 163 Y CA 0.492 58.630 58.100 0.062 0.000 1.203 163 Y CB -0.275 38.213 38.460 0.046 0.000 1.026 163 Y HN 0.125 nan 8.280 nan 0.000 0.549 164 L N 2.237 123.587 121.223 0.212 0.000 2.013 164 L HA -0.130 4.195 4.340 -0.024 0.000 0.212 164 L C -0.643 176.295 176.870 0.114 0.000 1.073 164 L CA 2.021 56.948 54.840 0.145 0.000 0.753 164 L CB -1.727 40.434 42.059 0.170 0.000 0.890 164 L HN -0.000 nan 8.230 nan 0.000 0.432 165 P HA -0.182 nan 4.420 nan 0.000 0.219 165 P C 1.090 178.364 177.300 -0.044 0.000 1.146 165 P CA 1.298 64.475 63.100 0.128 0.000 0.808 165 P CB -0.107 31.719 31.700 0.210 0.000 0.779 166 Q N -0.507 119.258 119.800 -0.058 0.000 2.187 166 Q HA 0.017 4.342 4.340 -0.024 0.000 0.199 166 Q C 2.326 178.317 176.000 -0.016 0.000 0.957 166 Q CA 0.621 56.355 55.803 -0.115 0.000 0.857 166 Q CB -0.922 27.797 28.738 -0.032 0.000 0.929 166 Q HN 0.338 nan 8.270 nan 0.000 0.453 167 L N -0.298 120.942 121.223 0.028 0.000 2.109 167 L HA -0.112 4.214 4.340 -0.024 0.000 0.207 167 L C 2.118 179.076 176.870 0.146 0.000 1.086 167 L CA 0.917 55.770 54.840 0.022 0.000 0.760 167 L CB -0.237 41.696 42.059 -0.210 0.000 0.910 167 L HN 0.123 nan 8.230 nan 0.000 0.437 168 C N 0.388 119.737 119.300 0.082 0.000 2.403 168 C HA -0.174 4.272 4.460 -0.024 0.000 0.279 168 C C 2.633 177.635 174.990 0.020 0.000 1.269 168 C CA 0.903 59.971 59.018 0.084 0.000 1.774 168 C CB -1.354 26.483 27.740 0.161 0.000 1.993 168 C HN 0.482 nan 8.230 nan 0.000 0.496 169 R N 0.280 120.790 120.500 0.017 0.000 2.377 169 R HA -0.125 4.201 4.340 -0.024 0.000 0.207 169 R C 1.725 178.068 176.300 0.072 0.000 1.075 169 R CA 1.076 57.184 56.100 0.014 0.000 1.035 169 R CB -0.460 29.661 30.300 -0.299 0.000 0.857 169 R HN 0.910 nan 8.270 nan 0.000 0.475 170 Y N -1.214 119.174 120.300 0.148 0.000 2.483 170 Y HA -0.089 4.447 4.550 -0.024 0.000 0.291 170 Y C 1.512 177.509 175.900 0.162 0.000 1.143 170 Y CA 0.611 58.808 58.100 0.161 0.000 1.289 170 Y CB -0.569 37.998 38.460 0.178 0.000 0.983 170 Y HN -0.038 nan 8.280 nan 0.000 0.556 171 L N 0.610 121.626 121.223 -0.345 0.000 2.275 171 L HA -0.132 4.194 4.340 -0.024 0.000 0.215 171 L C 2.182 179.128 176.870 0.127 0.000 1.119 171 L CA 1.241 55.955 54.840 -0.210 0.000 0.790 171 L CB -0.492 41.165 42.059 -0.669 0.000 0.919 171 L HN 0.362 nan 8.230 nan 0.000 0.443 172 E N 0.015 120.303 120.200 0.148 0.000 2.153 172 E HA -0.194 4.142 4.350 -0.024 0.000 0.194 172 E C 1.719 178.452 176.600 0.222 0.000 0.988 172 E CA 0.759 57.285 56.400 0.209 0.000 0.811 172 E CB 0.043 29.844 29.700 0.169 0.000 0.746 172 E HN 0.328 nan 8.360 nan 0.000 0.466 173 L N -0.995 120.348 121.223 0.199 0.000 2.610 173 L HA -0.038 4.287 4.340 -0.024 0.000 0.232 173 L C 1.198 178.095 176.870 0.044 0.000 1.149 173 L CA 0.969 55.889 54.840 0.133 0.000 0.872 173 L CB -0.993 41.130 42.059 0.108 0.000 0.992 173 L HN 0.279 nan 8.230 nan 0.000 0.447 174 W N -1.272 120.059 121.300 0.051 0.000 2.762 174 W HA 0.069 4.715 4.660 -0.022 0.000 0.265 174 W C 2.488 178.996 176.519 -0.018 0.000 1.263 174 W CA 0.369 57.699 57.345 -0.026 0.000 1.411 174 W CB 0.184 29.543 29.460 -0.170 0.000 1.065 174 W HN 0.201 nan 8.180 nan 0.000 0.609 175 H N -1.499 117.793 119.070 0.370 0.000 2.654 175 H HA 0.233 4.775 4.556 -0.024 0.000 0.264 175 H C 1.847 177.239 175.328 0.107 0.000 0.954 175 H CA 1.060 57.288 56.048 0.299 0.000 1.199 175 H CB 0.373 30.259 29.762 0.208 0.000 1.446 175 H HN 0.094 nan 8.280 nan 0.000 0.516 176 G N 1.418 110.327 108.800 0.182 0.000 2.176 176 G HA2 -0.244 3.701 3.960 -0.024 0.000 0.252 176 G HA3 -0.244 3.701 3.960 -0.024 0.000 0.252 176 G C -0.436 174.519 174.900 0.092 0.000 1.024 176 G CA 0.220 45.349 45.100 0.049 0.000 0.755 176 G HN 0.153 nan 8.290 nan 0.000 0.507 177 L N -0.097 121.230 121.223 0.175 0.000 2.431 177 L HA 0.594 4.919 4.340 -0.024 0.000 0.266 177 L C 0.015 177.000 176.870 0.191 0.000 0.978 177 L CA -1.040 53.908 54.840 0.180 0.000 0.822 177 L CB 1.965 44.153 42.059 0.215 0.000 1.310 177 L HN 0.288 nan 8.230 nan 0.000 0.409 178 D N 1.665 122.168 120.400 0.172 0.000 2.399 178 D HA -0.019 4.606 4.640 -0.024 0.000 0.241 178 D C 0.960 177.472 176.300 0.353 0.000 1.133 178 D CA 0.007 54.139 54.000 0.220 0.000 0.890 178 D CB 0.738 41.644 40.800 0.176 0.000 1.201 178 D HN 0.488 nan 8.370 nan 0.000 0.432 179 W N 3.792 125.181 121.300 0.149 0.000 2.341 179 W HA -0.140 4.506 4.660 -0.023 0.000 0.283 179 W C 0.744 177.369 176.519 0.177 0.000 1.215 179 W CA 0.840 58.330 57.345 0.241 0.000 1.211 179 W CB -0.953 28.633 29.460 0.211 0.000 1.131 179 W HN 0.420 nan 8.180 nan 0.000 0.552 180 K N 0.369 120.886 120.400 0.196 0.000 2.365 180 K HA 0.108 4.414 4.320 -0.024 0.000 0.197 180 K C 2.011 178.594 176.600 -0.030 0.000 1.042 180 K CA 0.702 56.951 56.287 -0.063 0.000 0.987 180 K CB -0.058 32.280 32.500 -0.269 0.000 0.779 180 K HN 0.222 nan 8.250 nan 0.000 0.484 181 L N 0.538 121.760 121.223 -0.002 0.000 2.513 181 L HA 0.116 4.441 4.340 -0.024 0.000 0.222 181 L C 0.506 177.340 176.870 -0.059 0.000 1.096 181 L CA -0.275 54.470 54.840 -0.158 0.000 0.857 181 L CB 0.133 42.071 42.059 -0.202 0.000 1.026 181 L HN 0.106 nan 8.230 nan 0.000 0.469 182 L N 0.130 121.413 121.223 0.100 0.000 2.349 182 L HA 0.209 4.535 4.340 -0.024 0.000 0.275 182 L C 0.623 177.553 176.870 0.100 0.000 1.115 182 L CA 0.180 55.091 54.840 0.118 0.000 0.820 182 L CB 1.381 43.501 42.059 0.102 0.000 1.135 182 L HN -0.133 nan 8.230 nan 0.000 0.445 183 S N 3.826 119.558 115.700 0.054 0.000 2.488 183 S HA 0.342 4.798 4.470 -0.024 0.000 0.278 183 S C 1.339 175.909 174.600 -0.050 0.000 1.259 183 S CA -0.040 58.170 58.200 0.016 0.000 1.061 183 S CB 0.633 63.836 63.200 0.005 0.000 0.910 183 S HN 0.923 nan 8.310 nan 0.000 0.491 184 A N 6.305 129.131 122.820 0.009 0.000 1.933 184 A HA -0.070 4.235 4.320 -0.024 0.000 0.218 184 A C 2.170 179.599 177.584 -0.258 0.000 1.175 184 A CA 1.411 53.486 52.037 0.062 0.000 0.628 184 A CB -0.485 18.704 19.000 0.315 0.000 0.814 184 A HN 0.920 nan 8.150 nan 0.000 0.444 185 K N -0.902 119.117 120.400 -0.635 0.000 2.063 185 K HA -0.209 4.097 4.320 -0.024 0.000 0.208 185 K C 1.300 177.719 176.600 -0.301 0.000 1.048 185 K CA 1.792 57.573 56.287 -0.843 0.000 0.928 185 K CB -0.185 31.935 32.500 -0.633 0.000 0.713 185 K HN 0.540 nan 8.250 nan 0.000 0.442 186 D N -0.663 119.634 120.400 -0.172 0.000 2.349 186 D HA 0.009 4.635 4.640 -0.024 0.000 0.214 186 D C 1.110 177.396 176.300 -0.023 0.000 1.063 186 D CA 0.392 54.373 54.000 -0.032 0.000 0.847 186 D CB 0.439 41.239 40.800 -0.000 0.000 0.933 186 D HN -0.007 nan 8.370 nan 0.000 0.513 187 T N -0.466 113.965 114.554 -0.206 0.000 2.643 187 T HA -0.137 4.198 4.350 -0.024 0.000 0.264 187 T C 0.183 174.662 174.700 -0.369 0.000 1.045 187 T CA 1.113 62.933 62.100 -0.467 0.000 1.155 187 T CB -0.277 68.134 68.868 -0.762 0.000 0.863 187 T HN 0.132 nan 8.240 nan 0.000 0.420 188 Y N 2.040 122.238 120.300 -0.169 0.000 2.336 188 Y HA 0.453 4.988 4.550 -0.024 0.000 0.335 188 Y C -0.390 175.470 175.900 -0.065 0.000 1.046 188 Y CA -1.629 56.333 58.100 -0.230 0.000 1.198 188 Y CB 0.300 38.666 38.460 -0.157 0.000 1.182 188 Y HN 0.186 nan 8.280 nan 0.000 0.502 189 F N -0.250 119.710 119.950 0.017 0.000 2.581 189 F HA 0.784 5.296 4.527 -0.025 0.000 0.311 189 F C -0.055 175.735 175.800 -0.016 0.000 1.113 189 F CA -2.064 55.943 58.000 0.011 0.000 0.935 189 F CB 0.541 39.545 39.000 0.007 0.000 1.232 189 F HN 0.560 nan 8.300 nan 0.000 0.445 190 G N 1.337 110.289 108.800 0.253 0.000 2.441 190 G HA2 0.296 4.242 3.960 -0.024 0.000 0.243 190 G HA3 0.296 4.242 3.960 -0.024 0.000 0.243 190 G C -1.118 173.992 174.900 0.349 0.000 1.281 190 G CA -0.491 44.697 45.100 0.147 0.000 0.854 190 G HN 0.896 nan 8.290 nan 0.000 0.560 191 H N 1.544 120.625 119.070 0.018 0.000 2.504 191 H HA 0.166 4.708 4.556 -0.024 0.000 0.322 191 H C -0.197 175.157 175.328 0.043 0.000 1.055 191 H CA -0.908 55.157 56.048 0.028 0.000 1.231 191 H CB 1.659 31.381 29.762 -0.065 0.000 1.417 191 H HN 0.310 nan 8.280 nan 0.000 0.472 192 Q N 3.064 122.969 119.800 0.176 0.000 3.254 192 Q HA 0.207 4.533 4.340 -0.024 0.000 0.315 192 Q C 0.862 176.915 176.000 0.088 0.000 1.405 192 Q CA -0.072 55.795 55.803 0.106 0.000 0.966 192 Q CB 0.045 28.829 28.738 0.078 0.000 1.706 192 Q HN 1.025 nan 8.270 nan 0.000 0.525 193 G N 0.728 109.593 108.800 0.108 0.000 2.631 193 G HA2 -0.206 3.740 3.960 -0.024 0.000 0.504 193 G HA3 -0.206 3.740 3.960 -0.024 0.000 0.504 193 G C -0.685 174.299 174.900 0.140 0.000 1.306 193 G CA -1.052 44.111 45.100 0.104 0.000 0.897 193 G HN 0.454 nan 8.290 nan 0.000 0.520 194 R N 0.180 120.781 120.500 0.168 0.000 2.774 194 R HA 0.259 4.584 4.340 -0.024 0.000 0.269 194 R C 0.362 176.732 176.300 0.117 0.000 1.068 194 R CA -0.154 56.080 56.100 0.224 0.000 1.180 194 R CB 0.167 30.699 30.300 0.387 0.000 1.077 194 R HN 0.579 nan 8.270 nan 0.000 0.513 195 N N -0.191 118.571 118.700 0.102 0.000 2.456 195 N HA 0.355 5.081 4.740 -0.024 0.000 0.296 195 N C -1.170 174.209 175.510 -0.219 0.000 1.102 195 N CA -0.377 52.665 53.050 -0.013 0.000 0.924 195 N CB 2.072 40.593 38.487 0.057 0.000 1.186 195 N HN 0.544 nan 8.380 nan 0.000 0.492 196 A N 1.660 124.253 122.820 -0.378 0.000 2.304 196 A HA 0.399 4.704 4.320 -0.024 0.000 0.314 196 A C -0.929 176.689 177.584 0.057 0.000 1.187 196 A CA -0.677 51.060 52.037 -0.501 0.000 0.810 196 A CB 0.223 18.572 19.000 -1.085 0.000 1.183 196 A HN 0.616 nan 8.150 nan 0.000 0.487 197 F N 3.664 123.637 119.950 0.039 0.000 2.471 197 F HA 0.483 4.993 4.527 -0.028 0.000 0.365 197 F C 0.810 176.486 175.800 -0.208 0.000 1.095 197 F CA -0.279 57.586 58.000 -0.225 0.000 1.174 197 F CB 0.511 39.409 39.000 -0.171 0.000 1.105 197 F HN 0.744 nan 8.300 nan 0.000 0.535 198 A N 7.249 129.578 122.820 -0.819 0.000 2.488 198 A HA 0.307 4.612 4.320 -0.024 0.000 0.249 198 A C -0.274 176.954 177.584 -0.594 0.000 1.083 198 A CA -0.340 51.282 52.037 -0.692 0.000 0.768 198 A CB -0.052 18.171 19.000 -1.296 0.000 1.017 198 A HN 0.891 nan 8.150 nan 0.000 0.496 199 L N 2.503 123.586 121.223 -0.233 0.000 2.701 199 L HA 0.436 4.762 4.340 -0.024 0.000 0.237 199 L C 0.851 177.640 176.870 -0.135 0.000 1.204 199 L CA 0.706 55.459 54.840 -0.145 0.000 1.109 199 L CB -0.720 41.324 42.059 -0.027 0.000 1.409 199 L HN 1.093 nan 8.230 nan 0.000 0.428 200 N N -0.250 118.337 118.700 -0.189 0.000 4.679 200 N HA -0.182 4.544 4.740 -0.024 0.000 0.287 200 N C 0.053 175.530 175.510 -0.056 0.000 0.850 200 N CA 0.128 53.120 53.050 -0.097 0.000 0.684 200 N CB -2.153 nan 38.487 nan 0.000 1.601 200 N HN 0.435 nan 8.380 nan 0.000 0.652 201 Y N 0.181 120.393 120.300 -0.147 0.000 2.333 201 Y HA -0.200 4.335 4.550 -0.024 0.000 0.290 201 Y C 2.418 178.293 175.900 -0.042 0.000 1.144 201 Y CA 1.762 59.790 58.100 -0.120 0.000 1.228 201 Y CB 0.401 38.760 38.460 -0.167 0.000 0.985 201 Y HN 0.882 nan 8.280 nan 0.000 0.542 202 D N -0.924 119.559 120.400 0.138 0.000 2.263 202 D HA -0.188 4.437 4.640 -0.024 0.000 0.208 202 D C 1.864 178.209 176.300 0.076 0.000 0.971 202 D CA 1.367 55.422 54.000 0.092 0.000 0.867 202 D CB -0.782 40.053 40.800 0.059 0.000 0.929 202 D HN 0.369 nan 8.370 nan 0.000 0.492 203 S N -0.340 115.400 115.700 0.067 0.000 2.470 203 S HA -0.000 4.456 4.470 -0.024 0.000 0.225 203 S C 2.004 176.654 174.600 0.082 0.000 1.006 203 S CA 0.335 58.565 58.200 0.050 0.000 0.934 203 S CB -0.295 62.918 63.200 0.022 0.000 0.778 203 S HN 0.145 nan 8.310 nan 0.000 0.517 204 V N 1.523 121.520 119.914 0.138 0.000 2.407 204 V HA -0.050 4.055 4.120 -0.024 0.000 0.245 204 V C 2.636 178.831 176.094 0.168 0.000 1.041 204 V CA 1.365 63.775 62.300 0.184 0.000 1.040 204 V CB -0.505 31.509 31.823 0.318 0.000 0.671 204 V HN 0.446 nan 8.190 nan 0.000 0.455 205 V N -0.269 119.736 119.914 0.151 0.000 2.343 205 V HA -0.263 3.842 4.120 -0.024 0.000 0.247 205 V C 2.600 178.750 176.094 0.093 0.000 1.051 205 V CA 1.763 64.138 62.300 0.124 0.000 1.036 205 V CB -0.679 31.201 31.823 0.094 0.000 0.654 205 V HN 0.514 nan 8.190 nan 0.000 0.451 206 Q N -0.193 119.645 119.800 0.063 0.000 2.119 206 Q HA -0.193 4.133 4.340 -0.024 0.000 0.201 206 Q C 2.360 178.362 176.000 0.003 0.000 0.972 206 Q CA 1.709 57.523 55.803 0.019 0.000 0.847 206 Q CB -0.454 28.290 28.738 0.009 0.000 0.903 206 Q HN 0.655 nan 8.270 nan 0.000 0.433 207 R N 0.567 121.089 120.500 0.035 0.000 2.073 207 R HA -0.090 4.235 4.340 -0.024 0.000 0.234 207 R C 2.262 178.588 176.300 0.043 0.000 1.134 207 R CA 1.213 57.333 56.100 0.032 0.000 0.952 207 R CB -0.253 30.083 30.300 0.061 0.000 0.850 207 R HN 0.190 nan 8.270 nan 0.000 0.433 208 I N 0.895 121.530 120.570 0.108 0.000 2.315 208 I HA -0.185 3.970 4.170 -0.024 0.000 0.248 208 I C 2.545 178.727 176.117 0.108 0.000 1.117 208 I CA 1.137 62.538 61.300 0.168 0.000 1.404 208 I CB -0.342 37.815 38.000 0.262 0.000 1.071 208 I HN 0.325 nan 8.210 nan 0.000 0.419 209 A N 0.148 122.979 122.820 0.017 0.000 1.969 209 A HA -0.199 4.106 4.320 -0.024 0.000 0.218 209 A C 2.133 179.358 177.584 -0.599 0.000 1.169 209 A CA 1.309 53.233 52.037 -0.190 0.000 0.635 209 A CB -0.418 18.536 19.000 -0.077 0.000 0.810 209 A HN 0.513 nan 8.150 nan 0.000 0.445 210 Q N -0.008 119.587 119.800 -0.342 0.000 2.360 210 Q HA 0.027 4.353 4.340 -0.024 0.000 0.202 210 Q C 1.360 177.156 176.000 -0.340 0.000 0.915 210 Q CA 0.643 56.230 55.803 -0.359 0.000 0.943 210 Q CB 0.069 28.693 28.738 -0.190 0.000 1.064 210 Q HN 0.741 nan 8.270 nan 0.000 0.511 211 S N 0.014 115.550 115.700 -0.273 0.000 2.710 211 S HA 0.148 4.604 4.470 -0.024 0.000 0.224 211 S C 0.082 174.637 174.600 -0.075 0.000 0.948 211 S CA -0.591 57.556 58.200 -0.088 0.000 0.949 211 S CB -0.408 62.839 63.200 0.079 0.000 0.778 211 S HN 0.326 nan 8.310 nan 0.000 0.498 212 F N -2.514 117.232 119.950 -0.341 0.000 2.685 212 F HA 0.792 5.305 4.527 -0.023 0.000 0.315 212 F C -3.482 171.774 175.800 -0.906 0.000 1.126 212 F CA -3.152 54.382 58.000 -0.777 0.000 0.950 212 F CB -0.137 38.524 39.000 -0.565 0.000 1.360 212 F HN -0.308 nan 8.300 nan 0.000 0.469 213 P HA 0.042 nan 4.420 nan 0.000 0.258 213 P C 0.207 177.229 177.300 -0.464 0.000 1.187 213 P CA 0.349 62.918 63.100 -0.885 0.000 0.767 213 P CB 0.547 31.477 31.700 -1.284 0.000 0.770 214 Q N 2.722 122.335 119.800 -0.312 0.000 2.364 214 Q HA -0.141 4.184 4.340 -0.024 0.000 0.209 214 Q C 1.273 177.274 176.000 0.002 0.000 0.977 214 Q CA 1.241 56.942 55.803 -0.169 0.000 0.885 214 Q CB -0.431 28.208 28.738 -0.164 0.000 0.941 214 Q HN 0.611 nan 8.270 nan 0.000 0.464 215 N N -1.365 117.363 118.700 0.046 0.000 2.461 215 N HA -0.113 4.613 4.740 -0.024 0.000 0.188 215 N C 0.926 176.622 175.510 0.309 0.000 1.134 215 N CA 0.228 53.367 53.050 0.149 0.000 0.878 215 N CB -0.294 38.274 38.487 0.135 0.000 0.972 215 N HN 0.198 nan 8.380 nan 0.000 0.456 216 W N 0.952 122.306 121.300 0.090 0.000 2.476 216 W HA 0.268 4.914 4.660 -0.023 0.000 0.281 216 W C 0.558 177.124 176.519 0.077 0.000 1.230 216 W CA -0.449 56.943 57.345 0.079 0.000 1.287 216 W CB -0.767 28.769 29.460 0.127 0.000 1.108 216 W HN 0.011 nan 8.180 nan 0.000 0.567 217 L N 2.500 123.951 121.223 0.379 0.000 2.456 217 L HA 0.141 4.466 4.340 -0.024 0.000 0.277 217 L C -0.459 176.491 176.870 0.133 0.000 1.124 217 L CA 0.287 55.277 54.840 0.250 0.000 0.880 217 L CB 0.001 42.200 42.059 0.233 0.000 1.192 217 L HN -0.339 nan 8.230 nan 0.000 0.463 218 K N 5.507 125.958 120.400 0.085 0.000 2.473 218 K HA 0.488 4.794 4.320 -0.024 0.000 0.246 218 K C -0.766 175.856 176.600 0.036 0.000 1.011 218 K CA -0.141 56.178 56.287 0.054 0.000 0.984 218 K CB 0.859 33.382 32.500 0.038 0.000 1.250 218 K HN 0.552 nan 8.250 nan 0.000 0.454 219 L N 0.799 122.044 121.223 0.036 0.000 2.468 219 L HA 0.229 4.555 4.340 -0.024 0.000 0.254 219 L C 0.552 177.425 176.870 0.005 0.000 1.171 219 L CA -0.424 54.426 54.840 0.017 0.000 0.809 219 L CB 0.773 42.846 42.059 0.023 0.000 1.155 219 L HN 0.735 nan 8.230 nan 0.000 0.473 220 S N -0.903 114.787 115.700 -0.016 0.000 3.521 220 S HA -0.203 4.253 4.470 -0.024 0.000 0.328 220 S C -0.112 174.481 174.600 -0.012 0.000 1.165 220 S CA 0.911 59.102 58.200 -0.016 0.000 0.941 220 S CB -1.519 61.685 63.200 0.007 0.000 0.951 220 S HN 0.760 nan 8.310 nan 0.000 0.539 221 c N 2.182 120.769 118.600 -0.021 0.000 2.335 221 c HA 0.647 5.202 4.570 -0.024 0.000 0.318 221 c C 0.049 174.119 174.090 -0.033 0.000 1.150 221 c CA -0.751 55.578 56.329 -0.001 0.000 1.466 221 c CB 0.283 42.817 42.510 0.040 0.000 2.024 221 c HN 0.562 nan 8.230 nan 0.000 0.429 222 E N 4.383 124.563 120.200 -0.033 0.000 2.259 222 E HA 0.445 4.781 4.350 -0.024 0.000 0.281 222 E C -0.797 175.800 176.600 -0.006 0.000 1.027 222 E CA -0.324 56.050 56.400 -0.043 0.000 0.838 222 E CB 1.303 31.009 29.700 0.010 0.000 1.066 222 E HN 0.681 nan 8.360 nan 0.000 0.401 223 V N 6.231 126.137 119.914 -0.013 0.000 2.461 223 V HA 0.067 4.173 4.120 -0.024 0.000 0.275 223 V C 0.964 177.045 176.094 -0.022 0.000 1.047 223 V CA -0.224 62.067 62.300 -0.015 0.000 0.955 223 V CB 1.236 33.040 31.823 -0.032 0.000 0.988 223 V HN 0.734 nan 8.190 nan 0.000 0.471 224 K N 2.568 122.948 120.400 -0.034 0.000 2.313 224 K HA 0.207 4.513 4.320 -0.024 0.000 0.197 224 K C 0.567 177.109 176.600 -0.097 0.000 1.061 224 K CA 0.571 56.832 56.287 -0.043 0.000 0.980 224 K CB 0.597 33.081 32.500 -0.026 0.000 0.888 224 K HN 0.750 nan 8.250 nan 0.000 0.502 225 S N 0.071 115.696 115.700 -0.124 0.000 2.547 225 S HA 0.641 5.097 4.470 -0.024 0.000 0.270 225 S C -0.811 173.665 174.600 -0.208 0.000 1.150 225 S CA -0.975 57.113 58.200 -0.186 0.000 0.850 225 S CB 1.597 64.730 63.200 -0.112 0.000 1.118 225 S HN 0.062 nan 8.310 nan 0.000 0.461 226 I N 1.691 122.078 120.570 -0.306 0.000 2.478 226 I HA 0.475 4.631 4.170 -0.024 0.000 0.287 226 I C -0.847 175.209 176.117 -0.103 0.000 1.042 226 I CA -0.354 60.814 61.300 -0.221 0.000 1.067 226 I CB 2.506 40.313 38.000 -0.322 0.000 1.233 226 I HN 0.715 nan 8.210 nan 0.000 0.431 227 T N 4.686 119.214 114.554 -0.044 0.000 2.841 227 T HA 0.366 4.701 4.350 -0.024 0.000 0.285 227 T C -0.356 174.344 174.700 -0.000 0.000 0.991 227 T CA -0.633 61.463 62.100 -0.005 0.000 0.966 227 T CB 1.511 70.370 68.868 -0.016 0.000 0.962 227 T HN 0.335 nan 8.240 nan 0.000 0.438 228 R N 3.189 123.701 120.500 0.020 0.000 2.220 228 R HA 0.212 4.538 4.340 -0.024 0.000 0.340 228 R C -0.223 176.071 176.300 -0.011 0.000 1.076 228 R CA -0.331 55.769 56.100 0.000 0.000 0.920 228 R CB 0.008 30.317 30.300 0.014 0.000 1.062 228 R HN 0.407 nan 8.270 nan 0.000 0.469 229 E N 6.700 126.884 120.200 -0.027 0.000 2.166 229 E HA 0.087 4.423 4.350 -0.024 0.000 0.279 229 E C -1.836 174.745 176.600 -0.031 0.000 1.095 229 E CA -2.065 54.319 56.400 -0.027 0.000 0.888 229 E CB 1.033 30.712 29.700 -0.034 0.000 1.041 229 E HN 0.501 nan 8.360 nan 0.000 0.414 230 P HA -0.085 nan 4.420 nan 0.000 0.311 230 P C 0.272 177.554 177.300 -0.029 0.000 1.543 230 P CA 0.558 63.645 63.100 -0.023 0.000 0.766 230 P CB -0.334 31.358 31.700 -0.014 0.000 1.711 231 S N -2.710 112.967 115.700 -0.039 0.000 2.846 231 S HA 0.401 4.857 4.470 -0.024 0.000 0.249 231 S C 0.861 175.424 174.600 -0.061 0.000 1.028 231 S CA 0.238 58.412 58.200 -0.043 0.000 1.043 231 S CB -0.367 62.810 63.200 -0.039 0.000 0.990 231 S HN 0.208 nan 8.310 nan 0.000 0.564 232 K N -1.602 118.754 120.400 -0.073 0.000 3.200 232 K HA -0.032 4.274 4.320 -0.024 0.000 0.272 232 K C -0.187 176.329 176.600 -0.139 0.000 1.150 232 K CA 1.325 57.547 56.287 -0.109 0.000 0.801 232 K CB -3.046 nan 32.500 nan 0.000 1.269 232 K HN 1.887 nan 8.250 nan 0.000 0.500 233 N N -1.136 117.494 118.700 -0.115 0.000 2.416 233 N HA 0.821 5.547 4.740 -0.024 0.000 0.276 233 N C -0.602 174.850 175.510 -0.097 0.000 1.261 233 N CA -0.069 52.911 53.050 -0.117 0.000 0.790 233 N CB 2.341 40.779 38.487 -0.082 0.000 1.554 233 N HN 0.955 nan 8.380 nan 0.000 0.481 234 V N 1.301 121.158 119.914 -0.095 0.000 2.444 234 V HA 0.590 4.695 4.120 -0.024 0.000 0.294 234 V C 0.076 176.144 176.094 -0.044 0.000 1.022 234 V CA -0.582 61.677 62.300 -0.068 0.000 0.850 234 V CB 1.344 33.121 31.823 -0.077 0.000 0.992 234 V HN 0.889 nan 8.190 nan 0.000 0.426 235 T N 4.742 119.277 114.554 -0.032 0.000 2.806 235 T HA 0.581 4.917 4.350 -0.024 0.000 0.290 235 T C -0.254 174.435 174.700 -0.017 0.000 0.966 235 T CA -0.255 61.834 62.100 -0.019 0.000 1.060 235 T CB 1.377 70.230 68.868 -0.025 0.000 0.927 235 T HN 0.380 nan 8.240 nan 0.000 0.485 236 V N 4.795 124.720 119.914 0.017 0.000 2.487 236 V HA 0.448 4.554 4.120 -0.024 0.000 0.298 236 V C -0.402 175.721 176.094 0.049 0.000 1.028 236 V CA -1.095 61.219 62.300 0.024 0.000 0.860 236 V CB 1.812 33.664 31.823 0.050 0.000 0.991 236 V HN 0.783 nan 8.190 nan 0.000 0.427 237 N N 2.395 121.096 118.700 0.002 0.000 2.417 237 N HA 0.435 5.161 4.740 -0.024 0.000 0.274 237 N C -0.728 174.787 175.510 0.008 0.000 0.987 237 N CA -0.272 52.773 53.050 -0.009 0.000 0.912 237 N CB 1.905 40.370 38.487 -0.036 0.000 1.177 237 N HN 0.575 nan 8.380 nan 0.000 0.490 238 c N 1.123 119.739 118.600 0.027 0.000 2.459 238 c HA 0.094 4.649 4.570 -0.024 0.000 0.374 238 c C 2.089 176.183 174.090 0.006 0.000 1.241 238 c CA -0.423 55.928 56.329 0.037 0.000 2.352 238 c CB 0.573 43.130 42.510 0.078 0.000 2.490 238 c HN 0.783 nan 8.230 nan 0.000 0.583 239 E N 1.012 121.218 120.200 0.010 0.000 2.204 239 E HA -0.198 4.138 4.350 -0.024 0.000 0.194 239 E C 0.947 177.548 176.600 0.001 0.000 0.989 239 E CA 1.911 58.314 56.400 0.006 0.000 0.824 239 E CB -0.443 29.269 29.700 0.019 0.000 0.756 239 E HN 0.777 nan 8.360 nan 0.000 0.477 240 D N -0.143 120.260 120.400 0.005 0.000 2.403 240 D HA 0.019 4.645 4.640 -0.024 0.000 0.227 240 D C 1.430 177.719 176.300 -0.019 0.000 0.995 240 D CA 0.853 54.852 54.000 -0.001 0.000 0.928 240 D CB -0.146 40.659 40.800 0.008 0.000 0.887 240 D HN 0.413 nan 8.370 nan 0.000 0.529 241 G N -0.393 108.390 108.800 -0.028 0.000 2.195 241 G HA2 -0.284 3.661 3.960 -0.024 0.000 0.246 241 G HA3 -0.284 3.661 3.960 -0.024 0.000 0.246 241 G C 0.533 175.381 174.900 -0.086 0.000 0.984 241 G CA 0.419 45.491 45.100 -0.048 0.000 0.633 241 G HN 0.870 nan 8.290 nan 0.000 0.525 242 T N -0.993 113.495 114.554 -0.111 0.000 2.913 242 T HA 0.622 4.958 4.350 -0.024 0.000 0.297 242 T C 0.052 174.573 174.700 -0.299 0.000 1.029 242 T CA 0.063 62.018 62.100 -0.240 0.000 1.104 242 T CB 2.256 70.936 68.868 -0.313 0.000 0.964 242 T HN 0.941 nan 8.240 nan 0.000 0.532 243 V N 3.608 123.275 119.914 -0.411 0.000 2.604 243 V HA 0.562 4.668 4.120 -0.024 0.000 0.305 243 V C -1.147 174.677 176.094 -0.449 0.000 1.043 243 V CA -0.970 61.150 62.300 -0.301 0.000 0.888 243 V CB 1.224 32.949 31.823 -0.164 0.000 0.995 243 V HN 0.973 nan 8.190 nan 0.000 0.429 244 Y N 1.956 122.226 120.300 -0.050 0.000 2.576 244 Y HA 0.528 5.064 4.550 -0.024 0.000 0.346 244 Y C 0.171 176.034 175.900 -0.061 0.000 1.018 244 Y CA -0.808 57.259 58.100 -0.056 0.000 1.050 244 Y CB 2.074 40.496 38.460 -0.064 0.000 1.280 244 Y HN 0.557 nan 8.280 nan 0.000 0.474 245 N N 1.267 120.037 118.700 0.116 0.000 2.346 245 N HA 0.741 5.467 4.740 -0.024 0.000 0.289 245 N C -1.819 173.691 175.510 0.000 0.000 1.027 245 N CA -0.131 52.935 53.050 0.027 0.000 0.864 245 N CB 1.828 40.313 38.487 -0.002 0.000 1.370 245 N HN 0.848 nan 8.380 nan 0.000 0.481 246 A N 2.451 125.247 122.820 -0.040 0.000 2.498 246 A HA 0.405 4.711 4.320 -0.024 0.000 0.298 246 A C 0.240 177.753 177.584 -0.117 0.000 1.075 246 A CA -0.581 51.412 52.037 -0.074 0.000 0.714 246 A CB 1.216 20.164 19.000 -0.087 0.000 1.299 246 A HN 0.680 nan 8.150 nan 0.000 0.407 247 D N -0.406 119.911 120.400 -0.137 0.000 2.149 247 D HA 0.034 4.659 4.640 -0.024 0.000 0.201 247 D C -0.498 175.482 176.300 -0.533 0.000 0.972 247 D CA 2.096 55.912 54.000 -0.307 0.000 0.835 247 D CB 0.066 40.728 40.800 -0.231 0.000 0.966 247 D HN 0.553 nan 8.370 nan 0.000 0.476 248 Y N -0.868 119.369 120.300 -0.104 0.000 2.553 248 Y HA 0.382 4.918 4.550 -0.024 0.000 0.347 248 Y C -0.182 175.638 175.900 -0.134 0.000 1.019 248 Y CA -1.302 56.730 58.100 -0.113 0.000 1.032 248 Y CB 2.312 40.702 38.460 -0.117 0.000 1.284 248 Y HN -0.315 nan 8.280 nan 0.000 0.466 249 V N 0.351 120.283 119.914 0.031 0.000 2.841 249 V HA 0.705 4.811 4.120 -0.024 0.000 0.310 249 V C -1.142 174.899 176.094 -0.089 0.000 1.090 249 V CA -1.009 61.257 62.300 -0.056 0.000 0.930 249 V CB 2.012 33.791 31.823 -0.073 0.000 1.014 249 V HN 0.694 nan 8.190 nan 0.000 0.425 250 I N 4.838 125.345 120.570 -0.105 0.000 2.382 250 I HA 0.490 4.646 4.170 -0.024 0.000 0.286 250 I C -0.619 175.453 176.117 -0.075 0.000 1.002 250 I CA -0.434 60.797 61.300 -0.115 0.000 1.135 250 I CB 1.819 39.759 38.000 -0.100 0.000 1.288 250 I HN 0.539 nan 8.210 nan 0.000 0.448 251 I N 5.830 126.352 120.570 -0.079 0.000 2.297 251 I HA 0.130 4.286 4.170 -0.024 0.000 0.291 251 I C 1.093 177.348 176.117 0.230 0.000 1.033 251 I CA 0.018 61.372 61.300 0.090 0.000 1.253 251 I CB 1.263 39.369 38.000 0.177 0.000 1.396 251 I HN 0.634 nan 8.210 nan 0.000 0.476 252 T N 2.781 117.443 114.554 0.181 0.000 3.174 252 T HA 0.192 4.527 4.350 -0.024 0.000 0.269 252 T C 0.387 175.231 174.700 0.240 0.000 1.017 252 T CA -0.429 61.798 62.100 0.213 0.000 0.899 252 T CB -0.439 68.503 68.868 0.124 0.000 1.077 252 T HN 0.323 nan 8.240 nan 0.000 0.552 253 V N -0.628 119.429 119.914 0.238 0.000 2.963 253 V HA 0.442 4.548 4.120 -0.024 0.000 0.306 253 V C -2.545 173.629 176.094 0.134 0.000 1.077 253 V CA -2.076 60.333 62.300 0.180 0.000 1.124 253 V CB -0.305 31.621 31.823 0.173 0.000 0.987 253 V HN 0.068 nan 8.190 nan 0.000 0.487 254 P HA 0.023 nan 4.420 nan 0.000 0.266 254 P C 0.693 177.801 177.300 -0.321 0.000 1.193 254 P CA 0.237 63.285 63.100 -0.088 0.000 0.770 254 P CB 0.335 32.037 31.700 0.004 0.000 0.836 255 Q N 2.196 121.619 119.800 -0.627 0.000 2.197 255 Q HA -0.221 4.105 4.340 -0.024 0.000 0.207 255 Q C 1.574 177.375 176.000 -0.331 0.000 0.984 255 Q CA 2.379 57.891 55.803 -0.486 0.000 0.869 255 Q CB -0.256 28.326 28.738 -0.261 0.000 0.906 255 Q HN 0.580 nan 8.270 nan 0.000 0.426 256 S N -1.056 114.188 115.700 -0.761 0.000 2.406 256 S HA -0.067 4.389 4.470 -0.024 0.000 0.228 256 S C 1.900 176.278 174.600 -0.370 0.000 1.020 256 S CA 1.040 58.807 58.200 -0.721 0.000 0.965 256 S CB -0.297 62.210 63.200 -1.155 0.000 0.798 256 S HN 0.237 nan 8.310 nan 0.000 0.488 257 V N 1.461 121.223 119.914 -0.254 0.000 2.453 257 V HA 0.012 4.117 4.120 -0.024 0.000 0.247 257 V C 2.379 178.440 176.094 -0.056 0.000 1.048 257 V CA 1.353 63.591 62.300 -0.103 0.000 1.049 257 V CB -0.681 31.147 31.823 0.008 0.000 0.672 257 V HN 0.438 nan 8.190 nan 0.000 0.457 258 L N 0.906 122.117 121.223 -0.019 0.000 2.201 258 L HA -0.078 4.247 4.340 -0.024 0.000 0.212 258 L C 2.157 178.931 176.870 -0.161 0.000 1.105 258 L CA 1.678 56.568 54.840 0.084 0.000 0.775 258 L CB -1.063 41.126 42.059 0.216 0.000 0.913 258 L HN 0.310 nan 8.230 nan 0.000 0.440 259 N N 0.063 118.496 118.700 -0.445 0.000 2.205 259 N HA -0.198 4.528 4.740 -0.024 0.000 0.186 259 N C 1.779 176.947 175.510 -0.571 0.000 1.015 259 N CA 1.516 53.927 53.050 -1.065 0.000 0.862 259 N CB -0.188 37.828 38.487 -0.784 0.000 0.986 259 N HN 0.479 nan 8.380 nan 0.000 0.429 260 L N 0.052 121.100 121.223 -0.292 0.000 2.187 260 L HA -0.107 4.219 4.340 -0.024 0.000 0.213 260 L C 2.184 178.992 176.870 -0.104 0.000 1.100 260 L CA 0.669 55.410 54.840 -0.166 0.000 0.765 260 L CB -0.395 41.608 42.059 -0.093 0.000 0.904 260 L HN 0.057 nan 8.230 nan 0.000 0.437 261 S N -0.077 115.586 115.700 -0.062 0.000 2.419 261 S HA -0.109 4.346 4.470 -0.024 0.000 0.233 261 S C 1.729 176.335 174.600 0.009 0.000 1.016 261 S CA 1.361 59.605 58.200 0.073 0.000 0.974 261 S CB -0.206 63.169 63.200 0.291 0.000 0.786 261 S HN 0.471 nan 8.310 nan 0.000 0.492 262 V N -0.550 119.291 119.914 -0.121 0.000 3.620 262 V HA 0.261 4.366 4.120 -0.024 0.000 0.286 262 V C 0.087 176.138 176.094 -0.072 0.000 1.288 262 V CA 0.029 62.273 62.300 -0.093 0.000 1.178 262 V CB -0.868 30.865 31.823 -0.151 0.000 0.986 262 V HN 0.304 nan 8.190 nan 0.000 0.431 263 Q N 1.375 121.136 119.800 -0.065 0.000 2.458 263 Q HA 0.568 4.894 4.340 -0.024 0.000 0.282 263 Q C -2.805 173.181 176.000 -0.022 0.000 1.106 263 Q CA -2.176 53.599 55.803 -0.047 0.000 0.814 263 Q CB 2.443 31.142 28.738 -0.065 0.000 1.425 263 Q HN 0.212 nan 8.270 nan 0.000 0.437 264 P HA 0.180 nan 4.420 nan 0.000 0.282 264 P C -0.917 176.376 177.300 -0.012 0.000 1.249 264 P CA -0.105 62.990 63.100 -0.008 0.000 0.806 264 P CB 1.100 32.797 31.700 -0.005 0.000 0.984 265 E N 0.384 120.580 120.200 -0.008 0.000 7.495 265 E HA 0.052 4.388 4.350 -0.024 0.000 0.197 265 E C -0.145 176.449 176.600 -0.010 0.000 0.893 265 E CA 0.679 57.073 56.400 -0.010 0.000 1.687 265 E CB -1.475 28.215 29.700 -0.016 0.000 0.894 265 E HN 0.431 nan 8.360 nan 0.000 0.264 266 K N 3.931 124.327 120.400 -0.007 0.000 2.284 266 K HA 0.168 4.474 4.320 -0.024 0.000 0.198 266 K C 1.251 177.847 176.600 -0.006 0.000 1.048 266 K CA 0.991 57.275 56.287 -0.005 0.000 0.987 266 K CB -0.221 32.276 32.500 -0.005 0.000 0.800 266 K HN 0.556 nan 8.250 nan 0.000 0.486 267 N N 1.136 119.831 118.700 -0.007 0.000 2.581 267 N HA 0.078 4.803 4.740 -0.024 0.000 0.230 267 N C -0.923 174.580 175.510 -0.011 0.000 1.310 267 N CA -0.230 52.816 53.050 -0.006 0.000 0.886 267 N CB -0.383 38.099 38.487 -0.007 0.000 1.205 267 N HN 0.344 nan 8.380 nan 0.000 0.488 268 L N 1.613 122.827 121.223 -0.014 0.000 2.272 268 L HA 0.384 4.709 4.340 -0.024 0.000 0.289 268 L C 0.430 177.288 176.870 -0.020 0.000 1.032 268 L CA -0.869 53.955 54.840 -0.027 0.000 0.810 268 L CB 1.487 43.525 42.059 -0.035 0.000 1.205 268 L HN 0.060 nan 8.230 nan 0.000 0.422 269 R N 2.152 122.625 120.500 -0.045 0.000 2.486 269 R HA 0.119 4.444 4.340 -0.024 0.000 0.303 269 R C 1.172 177.467 176.300 -0.009 0.000 0.958 269 R CA 1.178 57.253 56.100 -0.041 0.000 1.077 269 R CB 0.064 30.246 30.300 -0.197 0.000 0.921 269 R HN 1.010 nan 8.270 nan 0.000 0.406 270 G N 2.424 111.345 108.800 0.203 0.000 2.299 270 G HA2 -0.355 3.590 3.960 -0.024 0.000 0.237 270 G HA3 -0.355 3.590 3.960 -0.024 0.000 0.237 270 G C 0.303 175.277 174.900 0.124 0.000 1.027 270 G CA 0.112 45.372 45.100 0.268 0.000 0.619 270 G HN 0.606 nan 8.290 nan 0.000 0.513 271 R N 0.921 121.457 120.500 0.060 0.000 2.522 271 R HA 0.465 4.790 4.340 -0.024 0.000 0.284 271 R C -0.114 176.198 176.300 0.020 0.000 1.032 271 R CA 0.039 56.160 56.100 0.036 0.000 1.049 271 R CB -0.021 30.285 30.300 0.009 0.000 0.956 271 R HN 0.324 nan 8.270 nan 0.000 0.422 272 I N 3.496 124.076 120.570 0.016 0.000 2.378 272 I HA 0.132 4.287 4.170 -0.024 0.000 0.291 272 I C -0.256 175.761 176.117 -0.165 0.000 0.992 272 I CA -0.767 60.450 61.300 -0.139 0.000 1.154 272 I CB 1.817 39.645 38.000 -0.286 0.000 1.315 272 I HN 0.613 nan 8.210 nan 0.000 0.448 273 E N 6.494 126.585 120.200 -0.180 0.000 2.223 273 E HA 0.297 4.633 4.350 -0.024 0.000 0.282 273 E C -1.599 174.890 176.600 -0.184 0.000 1.046 273 E CA 0.030 56.382 56.400 -0.080 0.000 0.857 273 E CB 0.445 30.117 29.700 -0.047 0.000 1.055 273 E HN 0.231 nan 8.360 nan 0.000 0.409 274 F N 3.803 123.775 119.950 0.038 0.000 2.415 274 F HA 0.372 4.885 4.527 -0.024 0.000 0.348 274 F C 0.194 176.014 175.800 0.032 0.000 1.119 274 F CA -0.567 57.461 58.000 0.046 0.000 1.069 274 F CB 1.483 40.529 39.000 0.077 0.000 1.124 274 F HN 0.266 nan 8.300 nan 0.000 0.472 275 Q N 5.490 125.396 119.800 0.178 0.000 2.303 275 Q HA 0.326 4.652 4.340 -0.024 0.000 0.267 275 Q C -2.598 173.462 176.000 0.100 0.000 1.011 275 Q CA -2.137 53.733 55.803 0.111 0.000 0.740 275 Q CB 2.404 31.174 28.738 0.053 0.000 1.250 275 Q HN 0.291 nan 8.270 nan 0.000 0.458 276 P HA 0.200 nan 4.420 nan 0.000 0.272 276 P C -2.486 174.897 177.300 0.138 0.000 1.240 276 P CA -1.205 61.950 63.100 0.090 0.000 0.791 276 P CB -0.019 31.717 31.700 0.060 0.000 0.978 277 P HA 0.100 nan 4.420 nan 0.000 0.272 277 P C 0.123 177.455 177.300 0.052 0.000 1.223 277 P CA -0.016 63.157 63.100 0.122 0.000 0.784 277 P CB 0.480 32.230 31.700 0.083 0.000 0.923 278 L N 1.769 122.973 121.223 -0.032 0.000 2.615 278 L HA -0.045 4.280 4.340 -0.024 0.000 0.284 278 L C 1.436 178.284 176.870 -0.037 0.000 1.237 278 L CA 0.391 55.156 54.840 -0.125 0.000 0.905 278 L CB -0.585 41.341 42.059 -0.222 0.000 1.149 278 L HN 0.340 nan 8.230 nan 0.000 0.499 279 K N 5.329 125.714 120.400 -0.025 0.000 2.559 279 K HA -0.054 4.251 4.320 -0.024 0.000 0.279 279 K C -1.243 175.348 176.600 -0.013 0.000 0.967 279 K CA -0.908 55.374 56.287 -0.010 0.000 1.000 279 K CB 0.164 32.660 32.500 -0.006 0.000 0.890 279 K HN 0.430 nan 8.250 nan 0.000 0.501 280 P HA -0.200 nan 4.420 nan 0.000 0.217 280 P C 1.362 178.652 177.300 -0.016 0.000 1.148 280 P CA 1.052 64.151 63.100 -0.002 0.000 0.828 280 P CB 0.114 31.815 31.700 0.002 0.000 0.783 281 V N -0.329 119.567 119.914 -0.031 0.000 2.490 281 V HA -0.193 3.912 4.120 -0.024 0.000 0.250 281 V C 2.377 178.412 176.094 -0.097 0.000 1.061 281 V CA 1.395 63.663 62.300 -0.053 0.000 1.064 281 V CB -0.880 30.913 31.823 -0.049 0.000 0.670 281 V HN -0.065 nan 8.190 nan 0.000 0.461 282 I N -0.526 119.980 120.570 -0.106 0.000 2.235 282 I HA -0.205 3.951 4.170 -0.024 0.000 0.241 282 I C 2.675 178.715 176.117 -0.127 0.000 1.085 282 I CA 1.462 62.643 61.300 -0.198 0.000 1.378 282 I CB -0.447 37.434 38.000 -0.198 0.000 1.076 282 I HN 0.327 nan 8.210 nan 0.000 0.415 283 Q N 0.744 120.574 119.800 0.050 0.000 2.077 283 Q HA -0.259 4.066 4.340 -0.024 0.000 0.206 283 Q C 1.642 177.757 176.000 0.192 0.000 0.989 283 Q CA 1.796 57.733 55.803 0.223 0.000 0.853 283 Q CB -0.353 28.446 28.738 0.102 0.000 0.907 283 Q HN 0.493 nan 8.270 nan 0.000 0.418 284 D N 0.448 120.877 120.400 0.047 0.000 2.264 284 D HA -0.062 4.564 4.640 -0.024 0.000 0.208 284 D C 1.631 177.912 176.300 -0.031 0.000 0.966 284 D CA 1.058 55.070 54.000 0.020 0.000 0.864 284 D CB -0.167 40.633 40.800 -0.001 0.000 0.933 284 D HN 0.284 nan 8.370 nan 0.000 0.499 285 A N -0.087 122.651 122.820 -0.137 0.000 2.067 285 A HA -0.093 4.212 4.320 -0.024 0.000 0.219 285 A C 1.756 179.174 177.584 -0.277 0.000 1.158 285 A CA 0.509 52.405 52.037 -0.236 0.000 0.661 285 A CB -0.913 17.876 19.000 -0.352 0.000 0.801 285 A HN 0.180 nan 8.150 nan 0.000 0.452 286 F N 0.512 120.380 119.950 -0.137 0.000 2.451 286 F HA -0.126 4.387 4.527 -0.024 0.000 0.299 286 F C 1.557 177.219 175.800 -0.230 0.000 1.101 286 F CA 1.073 58.963 58.000 -0.183 0.000 1.436 286 F CB 0.072 38.980 39.000 -0.153 0.000 1.074 286 F HN 0.242 nan 8.300 nan 0.000 0.553 287 D N -0.500 119.904 120.400 0.005 0.000 2.323 287 D HA -0.039 4.587 4.640 -0.024 0.000 0.209 287 D C 1.633 177.917 176.300 -0.027 0.000 0.973 287 D CA 0.687 54.688 54.000 0.002 0.000 0.874 287 D CB -0.071 40.761 40.800 0.053 0.000 0.930 287 D HN 0.147 nan 8.370 nan 0.000 0.521 288 K N 0.311 120.663 120.400 -0.080 0.000 2.437 288 K HA 0.248 4.554 4.320 -0.024 0.000 0.205 288 K C 0.057 176.606 176.600 -0.085 0.000 1.026 288 K CA -0.411 55.853 56.287 -0.038 0.000 1.153 288 K CB 1.043 33.524 32.500 -0.033 0.000 0.863 288 K HN 0.141 nan 8.250 nan 0.000 0.502 289 I N -1.105 119.306 120.570 -0.264 0.000 2.908 289 I HA 0.254 4.409 4.170 -0.024 0.000 0.300 289 I C -1.175 174.594 176.117 -0.581 0.000 1.385 289 I CA -0.510 60.653 61.300 -0.229 0.000 1.004 289 I CB 1.570 39.484 38.000 -0.143 0.000 1.309 289 I HN 0.075 nan 8.210 nan 0.000 0.449 290 H N 4.142 123.076 119.070 -0.226 0.000 3.747 290 H HA 0.689 5.231 4.556 -0.024 0.000 0.343 290 H C -1.689 173.631 175.328 -0.014 0.000 1.692 290 H CA -0.369 55.495 56.048 -0.308 0.000 1.262 290 H CB 0.983 30.072 29.762 -1.121 0.000 1.557 290 H HN 0.396 nan 8.280 nan 0.000 0.722 291 F N 0.698 120.582 119.950 -0.111 0.000 2.562 291 F HA 0.533 5.046 4.527 -0.024 0.000 0.319 291 F C 0.416 176.221 175.800 0.009 0.000 1.154 291 F CA -0.521 57.457 58.000 -0.036 0.000 0.931 291 F CB 1.424 40.416 39.000 -0.013 0.000 1.198 291 F HN 0.584 nan 8.300 nan 0.000 0.444 292 G N 1.830 110.492 108.800 -0.230 0.000 2.557 292 G HA2 0.567 4.512 3.960 -0.024 0.000 0.292 292 G HA3 0.567 4.512 3.960 -0.024 0.000 0.292 292 G C -1.107 173.655 174.900 -0.230 0.000 1.237 292 G CA -0.347 44.662 45.100 -0.151 0.000 0.978 292 G HN 0.946 nan 8.290 nan 0.000 0.498 293 A N 0.198 122.945 122.820 -0.122 0.000 3.317 293 A HA 0.494 4.800 4.320 -0.024 0.000 0.307 293 A C -0.376 177.178 177.584 -0.049 0.000 1.003 293 A CA -0.459 51.542 52.037 -0.060 0.000 0.882 293 A CB 0.150 19.192 19.000 0.071 0.000 1.136 293 A HN 0.637 nan 8.150 nan 0.000 0.488 294 L N 1.497 122.615 121.223 -0.175 0.000 2.453 294 L HA 0.594 4.920 4.340 -0.024 0.000 0.272 294 L C 0.596 177.523 176.870 0.095 0.000 1.182 294 L CA 0.868 55.694 54.840 -0.023 0.000 0.858 294 L CB 0.790 42.847 42.059 -0.004 0.000 1.120 294 L HN 0.491 nan 8.230 nan 0.000 0.474 295 G N 4.112 112.992 108.800 0.133 0.000 2.658 295 G HA2 0.636 4.582 3.960 -0.024 0.000 0.292 295 G HA3 0.636 4.582 3.960 -0.024 0.000 0.292 295 G C -1.427 173.549 174.900 0.128 0.000 1.320 295 G CA -0.738 44.460 45.100 0.163 0.000 0.933 295 G HN 0.552 nan 8.290 nan 0.000 0.476 296 K N -0.783 119.669 120.400 0.088 0.000 2.477 296 K HA 0.688 4.994 4.320 -0.024 0.000 0.255 296 K C -1.600 174.928 176.600 -0.120 0.000 0.952 296 K CA -0.797 55.497 56.287 0.011 0.000 0.826 296 K CB 3.119 35.656 32.500 0.062 0.000 1.331 296 K HN 0.255 nan 8.250 nan 0.000 0.437 297 V N 3.420 123.196 119.914 -0.230 0.000 2.612 297 V HA 0.343 4.448 4.120 -0.024 0.000 0.301 297 V C -0.949 174.829 176.094 -0.526 0.000 1.059 297 V CA -0.886 61.132 62.300 -0.470 0.000 0.886 297 V CB 1.721 33.126 31.823 -0.697 0.000 1.007 297 V HN 0.614 nan 8.190 nan 0.000 0.426 298 I N 4.878 125.107 120.570 -0.569 0.000 2.321 298 I HA 0.466 4.622 4.170 -0.024 0.000 0.291 298 I C -0.645 175.109 176.117 -0.605 0.000 0.998 298 I CA -0.276 60.728 61.300 -0.493 0.000 1.227 298 I CB 1.071 38.683 38.000 -0.646 0.000 1.368 298 I HN 0.417 nan 8.210 nan 0.000 0.466 299 F N 4.522 124.348 119.950 -0.208 0.000 2.361 299 F HA 0.354 4.865 4.527 -0.026 0.000 0.364 299 F C 0.703 176.256 175.800 -0.412 0.000 1.117 299 F CA -0.624 57.174 58.000 -0.336 0.000 1.071 299 F CB 0.963 39.800 39.000 -0.272 0.000 1.188 299 F HN 0.385 nan 8.300 nan 0.000 0.464 300 E N 4.077 124.076 120.200 -0.335 0.000 2.134 300 E HA 0.391 4.727 4.350 -0.024 0.000 0.278 300 E C -1.042 175.311 176.600 -0.411 0.000 0.959 300 E CA -0.491 55.793 56.400 -0.193 0.000 0.783 300 E CB 1.327 30.989 29.700 -0.063 0.000 1.095 300 E HN 0.342 nan 8.360 nan 0.000 0.399 301 F N 1.011 120.979 119.950 0.031 0.000 2.497 301 F HA 0.153 4.663 4.527 -0.028 0.000 0.331 301 F C 1.730 177.545 175.800 0.026 0.000 1.060 301 F CA -0.749 57.261 58.000 0.017 0.000 0.989 301 F CB 1.059 40.160 39.000 0.167 0.000 1.245 301 F HN 0.418 nan 8.300 nan 0.000 0.486 302 E N 0.944 121.258 120.200 0.191 0.000 2.017 302 E HA -0.151 4.185 4.350 -0.024 0.000 0.193 302 E C -0.116 176.592 176.600 0.182 0.000 0.997 302 E CA 1.725 58.218 56.400 0.155 0.000 0.804 302 E CB 0.034 29.801 29.700 0.112 0.000 0.757 302 E HN 0.688 nan 8.360 nan 0.000 0.448 303 E N -2.177 118.101 120.200 0.129 0.000 2.458 303 E HA 0.304 4.640 4.350 -0.024 0.000 0.278 303 E C -1.316 175.146 176.600 -0.231 0.000 1.004 303 E CA -0.915 55.484 56.400 -0.003 0.000 0.823 303 E CB 0.888 30.571 29.700 -0.029 0.000 1.396 303 E HN 0.103 nan 8.360 nan 0.000 0.463 304 C N 1.925 120.937 119.300 -0.480 0.000 2.373 304 C HA 0.509 4.955 4.460 -0.024 0.000 0.354 304 C C 0.809 175.310 174.990 -0.814 0.000 1.249 304 C CA -0.251 58.062 59.018 -1.175 0.000 1.784 304 C CB -1.608 25.532 27.740 -1.000 0.000 2.408 304 C HN 0.680 nan 8.230 nan 0.000 0.542 305 C N 4.917 123.760 119.300 -0.761 0.000 2.778 305 C HA 0.672 5.118 4.460 -0.024 0.000 0.252 305 C C -0.521 174.440 174.990 -0.048 0.000 1.693 305 C CA -0.872 57.992 59.018 -0.257 0.000 1.724 305 C CB -2.399 25.300 27.740 -0.068 0.000 3.153 305 C HN 0.972 nan 8.230 nan 0.000 0.493 306 W N -0.988 120.279 121.300 -0.055 0.000 3.032 306 W HA 0.745 5.392 4.660 -0.021 0.000 0.341 306 W C -0.360 176.146 176.519 -0.022 0.000 1.202 306 W CA -1.217 56.102 57.345 -0.043 0.000 1.132 306 W CB 0.253 29.683 29.460 -0.050 0.000 1.465 306 W HN 0.035 nan 8.180 nan 0.000 0.576 307 S N 1.282 117.140 115.700 0.264 0.000 2.533 307 S HA 0.089 4.545 4.470 -0.024 0.000 0.282 307 S C 0.164 174.881 174.600 0.196 0.000 1.304 307 S CA -0.062 58.227 58.200 0.147 0.000 1.063 307 S CB -0.028 63.231 63.200 0.099 0.000 0.881 307 S HN 0.496 nan 8.310 nan 0.000 0.493 308 N N 3.481 122.234 118.700 0.088 0.000 2.453 308 N HA 0.090 4.815 4.740 -0.024 0.000 0.270 308 N C 1.123 176.657 175.510 0.040 0.000 1.195 308 N CA -0.079 53.020 53.050 0.082 0.000 0.902 308 N CB 0.416 38.920 38.487 0.029 0.000 1.186 308 N HN 0.832 nan 8.380 nan 0.000 0.510 309 E N -0.099 120.121 120.200 0.033 0.000 2.118 309 E HA -0.103 4.232 4.350 -0.024 0.000 0.195 309 E C -0.010 176.583 176.600 -0.012 0.000 0.992 309 E CA 0.721 57.125 56.400 0.007 0.000 0.804 309 E CB 0.291 29.993 29.700 0.003 0.000 0.741 309 E HN 0.117 nan 8.360 nan 0.000 0.458 310 S N -2.012 113.672 115.700 -0.027 0.000 2.579 310 S HA 0.240 4.696 4.470 -0.024 0.000 0.272 310 S C 0.033 174.577 174.600 -0.095 0.000 1.141 310 S CA -0.187 57.975 58.200 -0.064 0.000 0.843 310 S CB 1.679 64.820 63.200 -0.099 0.000 1.122 310 S HN 0.159 nan 8.310 nan 0.000 0.468 311 S N 1.482 117.112 115.700 -0.117 0.000 2.540 311 S HA 0.386 4.842 4.470 -0.024 0.000 0.218 311 S C -0.135 174.310 174.600 -0.258 0.000 0.977 311 S CA -0.292 57.819 58.200 -0.149 0.000 0.918 311 S CB -0.107 63.036 63.200 -0.096 0.000 0.806 311 S HN 0.473 nan 8.310 nan 0.000 0.496 312 K N 1.709 121.911 120.400 -0.329 0.000 2.425 312 K HA 0.566 4.872 4.320 -0.024 0.000 0.259 312 K C -1.281 175.020 176.600 -0.498 0.000 0.978 312 K CA -0.201 55.775 56.287 -0.519 0.000 0.883 312 K CB 1.632 33.574 32.500 -0.930 0.000 1.110 312 K HN 0.313 nan 8.250 nan 0.000 0.436 313 I N 2.209 122.552 120.570 -0.378 0.000 2.499 313 I HA 0.340 4.495 4.170 -0.024 0.000 0.288 313 I C -0.627 175.526 176.117 0.060 0.000 1.048 313 I CA -1.191 59.975 61.300 -0.222 0.000 1.062 313 I CB 2.291 40.109 38.000 -0.302 0.000 1.238 313 I HN 0.034 nan 8.210 nan 0.000 0.426 314 V N 3.982 123.973 119.914 0.128 0.000 2.540 314 V HA 0.447 4.553 4.120 -0.024 0.000 0.302 314 V C -0.023 176.284 176.094 0.354 0.000 1.035 314 V CA -0.557 61.971 62.300 0.381 0.000 0.873 314 V CB 2.295 34.423 31.823 0.509 0.000 0.992 314 V HN 0.831 nan 8.190 nan 0.000 0.428 315 T N 3.858 118.643 114.554 0.386 0.000 2.744 315 T HA 0.694 5.030 4.350 -0.024 0.000 0.291 315 T C -0.404 174.519 174.700 0.371 0.000 0.957 315 T CA -0.557 61.745 62.100 0.336 0.000 1.002 315 T CB 0.645 69.628 68.868 0.192 0.000 0.919 315 T HN 0.346 nan 8.240 nan 0.000 0.468 316 L N 2.862 124.328 121.223 0.406 0.000 2.371 316 L HA 0.550 4.876 4.340 -0.024 0.000 0.272 316 L C 1.161 178.240 176.870 0.347 0.000 1.124 316 L CA -1.026 54.015 54.840 0.334 0.000 0.816 316 L CB 0.492 42.738 42.059 0.311 0.000 1.129 316 L HN 0.884 nan 8.230 nan 0.000 0.448 317 A N 3.225 126.172 122.820 0.212 0.000 2.425 317 A HA 0.163 4.468 4.320 -0.024 0.000 0.242 317 A C 0.146 177.824 177.584 0.158 0.000 1.077 317 A CA -0.534 51.625 52.037 0.203 0.000 0.781 317 A CB -0.020 19.013 19.000 0.055 0.000 1.020 317 A HN 0.783 nan 8.150 nan 0.000 0.494 318 N N 0.708 119.499 118.700 0.152 0.000 2.407 318 N HA 0.199 4.925 4.740 -0.024 0.000 0.250 318 N C 0.209 175.696 175.510 -0.038 0.000 1.236 318 N CA 0.924 53.987 53.050 0.021 0.000 0.879 318 N CB 0.497 38.975 38.487 -0.014 0.000 1.088 318 N HN 0.781 nan 8.380 nan 0.000 0.450 319 S N -0.992 114.646 115.700 -0.103 0.000 2.632 319 S HA 0.796 5.251 4.470 -0.024 0.000 0.289 319 S C -0.279 174.242 174.600 -0.132 0.000 1.115 319 S CA -0.897 57.207 58.200 -0.161 0.000 0.889 319 S CB 1.899 64.920 63.200 -0.298 0.000 1.116 319 S HN 0.568 nan 8.310 nan 0.000 0.486 320 T N -3.023 111.490 114.554 -0.069 0.000 2.906 320 T HA 0.636 4.971 4.350 -0.024 0.000 0.295 320 T C 0.889 175.609 174.700 0.033 0.000 1.061 320 T CA -0.280 61.810 62.100 -0.016 0.000 1.000 320 T CB 0.817 69.698 68.868 0.021 0.000 1.103 320 T HN 0.879 nan 8.240 nan 0.000 0.486 321 N N 0.584 119.293 118.700 0.015 0.000 2.381 321 N HA -0.050 4.676 4.740 -0.024 0.000 0.182 321 N C 1.509 177.039 175.510 0.033 0.000 1.025 321 N CA 1.389 54.453 53.050 0.023 0.000 0.888 321 N CB -0.907 37.588 38.487 0.012 0.000 0.965 321 N HN 0.831 nan 8.380 nan 0.000 0.438 322 E N -0.441 119.788 120.200 0.048 0.000 2.110 322 E HA -0.005 4.330 4.350 -0.024 0.000 0.193 322 E C 1.583 178.223 176.600 0.068 0.000 0.988 322 E CA 0.652 57.079 56.400 0.044 0.000 0.804 322 E CB -0.471 29.258 29.700 0.049 0.000 0.745 322 E HN 0.738 nan 8.360 nan 0.000 0.458 323 F N 0.866 120.804 119.950 -0.020 0.000 2.069 323 F HA -0.238 4.275 4.527 -0.024 0.000 0.298 323 F C 1.921 177.708 175.800 -0.021 0.000 1.113 323 F CA 1.148 59.143 58.000 -0.008 0.000 1.214 323 F CB -0.547 38.455 39.000 0.003 0.000 0.978 323 F HN -0.132 nan 8.300 nan 0.000 0.474 324 V N 0.875 120.696 119.914 -0.155 0.000 2.252 324 V HA -0.337 3.768 4.120 -0.024 0.000 0.249 324 V C 2.808 178.758 176.094 -0.240 0.000 1.056 324 V CA 2.751 64.901 62.300 -0.250 0.000 1.022 324 V CB -2.010 29.772 31.823 -0.068 0.000 0.641 324 V HN 0.554 nan 8.190 nan 0.000 0.445 325 E N -0.068 120.049 120.200 -0.137 0.000 2.118 325 E HA -0.251 4.085 4.350 -0.024 0.000 0.195 325 E C 1.924 178.437 176.600 -0.145 0.000 0.992 325 E CA 2.009 58.341 56.400 -0.113 0.000 0.804 325 E CB -0.719 28.943 29.700 -0.064 0.000 0.741 325 E HN 0.706 nan 8.360 nan 0.000 0.458 326 I N 0.166 120.630 120.570 -0.177 0.000 2.315 326 I HA -0.177 3.979 4.170 -0.024 0.000 0.248 326 I C 2.525 178.494 176.117 -0.246 0.000 1.117 326 I CA 0.888 62.084 61.300 -0.173 0.000 1.404 326 I CB -0.019 37.906 38.000 -0.125 0.000 1.071 326 I HN 0.210 nan 8.210 nan 0.000 0.419 327 V N 0.735 120.407 119.914 -0.404 0.000 2.427 327 V HA -0.182 3.924 4.120 -0.024 0.000 0.248 327 V C 2.623 178.560 176.094 -0.262 0.000 1.051 327 V CA 1.487 63.552 62.300 -0.392 0.000 1.048 327 V CB -0.709 30.784 31.823 -0.551 0.000 0.666 327 V HN 0.345 nan 8.190 nan 0.000 0.456 328 R N 0.866 121.228 120.500 -0.231 0.000 2.073 328 R HA -0.061 4.264 4.340 -0.024 0.000 0.234 328 R C 1.880 178.095 176.300 -0.142 0.000 1.134 328 R CA 1.291 57.288 56.100 -0.173 0.000 0.952 328 R CB -0.930 29.285 30.300 -0.141 0.000 0.850 328 R HN 0.536 nan 8.270 nan 0.000 0.433 329 N N 0.715 119.338 118.700 -0.128 0.000 2.463 329 N HA 0.025 4.750 4.740 -0.024 0.000 0.181 329 N C 0.219 175.672 175.510 -0.095 0.000 1.078 329 N CA 0.282 53.272 53.050 -0.099 0.000 0.902 329 N CB 0.070 38.509 38.487 -0.080 0.000 0.970 329 N HN 0.091 nan 8.380 nan 0.000 0.451 330 A N 1.053 123.805 122.820 -0.114 0.000 2.511 330 A HA 0.348 4.654 4.320 -0.024 0.000 0.242 330 A C 1.350 178.880 177.584 -0.091 0.000 1.069 330 A CA 0.590 52.568 52.037 -0.100 0.000 0.763 330 A CB 0.126 nan 19.000 nan 0.000 1.001 330 A HN 0.429 nan 8.150 nan 0.000 0.498 331 E N 1.960 122.117 120.200 -0.072 0.000 2.318 331 E HA 0.114 4.450 4.350 -0.024 0.000 0.193 331 E C 0.531 177.092 176.600 -0.064 0.000 0.998 331 E CA 1.080 57.441 56.400 -0.065 0.000 0.859 331 E CB -0.320 29.350 29.700 -0.051 0.000 0.812 331 E HN 1.041 nan 8.360 nan 0.000 0.492 332 N N -4.322 114.340 118.700 -0.063 0.000 3.356 332 N HA 0.269 4.995 4.740 -0.024 0.000 0.246 332 N C 1.174 176.650 175.510 -0.057 0.000 1.480 332 N CA 0.257 53.272 53.050 -0.058 0.000 0.877 332 N CB 0.624 39.084 38.487 -0.044 0.000 1.431 332 N HN 0.505 nan 8.380 nan 0.000 0.500 333 L N 0.213 121.406 121.223 -0.050 0.000 2.013 333 L HA -0.180 4.146 4.340 -0.024 0.000 0.212 333 L C 2.048 178.897 176.870 -0.035 0.000 1.073 333 L CA 3.200 58.012 54.840 -0.047 0.000 0.753 333 L CB -1.987 40.051 42.059 -0.035 0.000 0.890 333 L HN 0.763 nan 8.230 nan 0.000 0.432 334 D N -1.110 119.274 120.400 -0.027 0.000 2.117 334 D HA -0.155 4.471 4.640 -0.024 0.000 0.197 334 D C 2.146 178.435 176.300 -0.019 0.000 0.987 334 D CA 1.364 55.353 54.000 -0.018 0.000 0.829 334 D CB -0.122 40.668 40.800 -0.016 0.000 0.961 334 D HN 0.742 nan 8.370 nan 0.000 0.460 335 E N -0.228 119.955 120.200 -0.027 0.000 2.072 335 E HA -0.119 4.216 4.350 -0.024 0.000 0.191 335 E C 2.007 178.590 176.600 -0.027 0.000 0.985 335 E CA 0.250 56.633 56.400 -0.027 0.000 0.801 335 E CB -0.081 29.597 29.700 -0.037 0.000 0.750 335 E HN 0.149 nan 8.360 nan 0.000 0.452 336 L N 2.059 123.259 121.223 -0.038 0.000 2.012 336 L HA -0.231 4.095 4.340 -0.024 0.000 0.210 336 L C 2.210 179.080 176.870 -0.000 0.000 1.073 336 L CA 2.817 57.634 54.840 -0.038 0.000 0.748 336 L CB -1.022 40.998 42.059 -0.066 0.000 0.891 336 L HN 0.206 nan 8.230 nan 0.000 0.431 337 D N -1.655 118.745 120.400 0.001 0.000 2.149 337 D HA -0.177 4.448 4.640 -0.024 0.000 0.198 337 D C 2.086 178.407 176.300 0.035 0.000 0.990 337 D CA 2.035 56.054 54.000 0.031 0.000 0.839 337 D CB -0.868 39.943 40.800 0.020 0.000 0.948 337 D HN 0.741 nan 8.370 nan 0.000 0.460 338 S N -0.049 115.660 115.700 0.015 0.000 2.325 338 S HA 0.036 4.492 4.470 -0.024 0.000 0.213 338 S C 2.232 176.842 174.600 0.016 0.000 1.031 338 S CA 1.762 59.969 58.200 0.012 0.000 0.984 338 S CB -0.507 nan 63.200 nan 0.000 0.939 338 S HN 0.478 nan 8.310 nan 0.000 0.438 339 M N 0.796 120.401 119.600 0.009 0.000 2.146 339 M HA -0.089 4.377 4.480 -0.024 0.000 0.256 339 M C 0.101 176.422 176.300 0.035 0.000 1.075 339 M CA 0.758 56.064 55.300 0.011 0.000 1.082 339 M CB -0.743 31.854 32.600 -0.005 0.000 1.355 339 M HN 0.267 nan 8.290 nan 0.000 0.402 340 L N 1.804 123.062 121.223 0.059 0.000 2.505 340 L HA 0.206 4.531 4.340 -0.024 0.000 0.279 340 L C 0.282 177.190 176.870 0.063 0.000 1.211 340 L CA -0.225 54.675 54.840 0.099 0.000 1.059 340 L CB -1.261 40.898 42.059 0.167 0.000 1.340 340 L HN 0.297 nan 8.230 nan 0.000 0.447 341 E N 0.911 121.138 120.200 0.045 0.000 2.470 341 E HA 0.800 5.135 4.350 -0.024 0.000 0.287 341 E C -0.708 175.903 176.600 0.018 0.000 1.126 341 E CA -0.179 56.234 56.400 0.022 0.000 0.902 341 E CB 1.349 31.057 29.700 0.014 0.000 1.196 341 E HN 0.523 nan 8.360 nan 0.000 0.430 342 R N -1.424 119.083 120.500 0.011 0.000 3.091 342 R HA 0.982 5.308 4.340 -0.024 0.000 0.266 342 R C 0.000 176.303 176.300 0.004 0.000 0.981 342 R CA 1.370 57.475 56.100 0.009 0.000 0.845 342 R CB -0.990 29.319 30.300 0.015 0.000 1.498 342 R HN 2.282 nan 8.270 nan 0.000 0.437 350 S N 0.780 116.483 115.700 0.004 0.000 2.586 350 S HA 0.732 5.188 4.470 -0.024 0.000 0.274 350 S C 0.367 174.968 174.600 0.002 0.000 1.281 350 S CA -0.437 57.765 58.200 0.004 0.000 1.035 350 S CB 0.605 nan 63.200 nan 0.000 0.962 350 S HN 0.604 nan 8.310 nan 0.000 0.512 351 V N 3.691 123.604 119.914 -0.002 0.000 2.455 351 V HA 0.497 4.603 4.120 -0.024 0.000 0.273 351 V C 0.948 177.066 176.094 0.040 0.000 1.045 351 V CA 0.149 62.457 62.300 0.013 0.000 0.976 351 V CB 0.255 32.063 31.823 -0.024 0.000 0.993 351 V HN 1.068 nan 8.190 nan 0.000 0.475 352 T N 0.998 115.514 114.554 -0.064 0.000 2.807 352 T HA 0.205 4.540 4.350 -0.024 0.000 0.277 352 T C 1.279 175.656 174.700 -0.539 0.000 1.006 352 T CA -0.014 61.843 62.100 -0.406 0.000 1.006 352 T CB 1.289 70.009 68.868 -0.246 0.000 1.274 352 T HN 0.728 nan 8.240 nan 0.000 0.569 353 C N -1.947 116.732 119.300 -1.036 0.000 2.449 353 C HA 0.232 4.677 4.460 -0.024 0.000 0.283 353 C C 1.624 176.291 174.990 -0.538 0.000 1.453 353 C CA -0.577 57.974 59.018 -0.779 0.000 1.779 353 C CB -2.204 24.959 27.740 -0.963 0.000 1.779 353 C HN 0.796 nan 8.230 nan 0.000 0.546 354 W N 1.080 122.294 121.300 -0.142 0.000 3.220 354 W HA 0.258 4.904 4.660 -0.023 0.000 0.328 354 W C 2.123 178.622 176.519 -0.033 0.000 1.205 354 W CA -0.057 57.256 57.345 -0.053 0.000 1.773 354 W CB -0.130 29.290 29.460 -0.067 0.000 1.086 354 W HN 0.114 nan 8.180 nan 0.000 0.622 355 S N 0.559 116.325 115.700 0.111 0.000 2.562 355 S HA -0.013 4.443 4.470 -0.024 0.000 0.221 355 S C 0.585 175.221 174.600 0.060 0.000 0.975 355 S CA 0.405 58.653 58.200 0.080 0.000 0.918 355 S CB -0.207 63.024 63.200 0.052 0.000 0.772 355 S HN 0.230 nan 8.310 nan 0.000 0.531 356 Q N 0.162 120.003 119.800 0.069 0.000 2.426 356 Q HA 0.367 4.693 4.340 -0.024 0.000 0.278 356 Q C -3.603 172.448 176.000 0.085 0.000 1.007 356 Q CA -2.320 53.509 55.803 0.044 0.000 0.850 356 Q CB 0.778 29.553 28.738 0.062 0.000 1.427 356 Q HN -0.085 nan 8.270 nan 0.000 0.391 357 P HA 0.259 nan 4.420 nan 0.000 0.269 357 P C -0.637 176.787 177.300 0.206 0.000 1.209 357 P CA -0.090 63.109 63.100 0.164 0.000 0.776 357 P CB 0.796 32.589 31.700 0.154 0.000 0.876 358 L N 2.396 123.784 121.223 0.275 0.000 2.408 358 L HA 0.479 4.805 4.340 -0.024 0.000 0.268 358 L C -0.334 176.724 176.870 0.314 0.000 0.986 358 L CA -0.973 54.009 54.840 0.237 0.000 0.820 358 L CB 1.906 44.125 42.059 0.266 0.000 1.303 358 L HN 0.278 nan 8.230 nan 0.000 0.411 359 F N 3.319 123.252 119.950 -0.028 0.000 2.411 359 F HA 0.609 5.123 4.527 -0.022 0.000 0.352 359 F C -1.189 174.498 175.800 -0.188 0.000 1.123 359 F CA -1.005 57.014 58.000 0.032 0.000 1.044 359 F CB 0.760 39.816 39.000 0.094 0.000 1.135 359 F HN 0.080 nan 8.300 nan 0.000 0.461 360 F N 5.590 125.229 119.950 -0.518 0.000 2.444 360 F HA 0.528 5.040 4.527 -0.026 0.000 0.342 360 F C -0.477 174.796 175.800 -0.879 0.000 1.121 360 F CA -1.162 56.483 58.000 -0.592 0.000 0.997 360 F CB 1.679 40.397 39.000 -0.469 0.000 1.130 360 F HN 0.080 nan 8.300 nan 0.000 0.454 361 V N 3.387 122.978 119.914 -0.539 0.000 2.364 361 V HA 0.162 4.268 4.120 -0.024 0.000 0.272 361 V C 0.161 176.077 176.094 -0.297 0.000 1.036 361 V CA -0.870 61.172 62.300 -0.430 0.000 0.880 361 V CB 1.162 32.850 31.823 -0.226 0.000 0.991 361 V HN 0.794 nan 8.190 nan 0.000 0.460 362 N N 4.990 123.483 118.700 -0.345 0.000 2.663 362 N HA 0.185 4.911 4.740 -0.024 0.000 0.250 362 N C 0.986 176.502 175.510 0.011 0.000 1.129 362 N CA -0.460 52.449 53.050 -0.235 0.000 0.995 362 N CB 0.504 38.834 38.487 -0.261 0.000 1.324 362 N HN 0.695 nan 8.380 nan 0.000 0.512 363 L N 1.809 123.103 121.223 0.118 0.000 2.353 363 L HA -0.143 4.183 4.340 -0.024 0.000 0.220 363 L C 2.489 179.444 176.870 0.142 0.000 1.133 363 L CA 0.495 55.385 54.840 0.084 0.000 0.798 363 L CB -0.368 41.795 42.059 0.174 0.000 0.922 363 L HN 0.517 nan 8.230 nan 0.000 0.445 364 S N -0.020 115.841 115.700 0.268 0.000 2.399 364 S HA -0.223 4.233 4.470 -0.024 0.000 0.231 364 S C 2.070 176.727 174.600 0.095 0.000 1.022 364 S CA 1.532 59.855 58.200 0.204 0.000 0.983 364 S CB 0.018 63.384 63.200 0.277 0.000 0.803 364 S HN 0.423 nan 8.310 nan 0.000 0.480 365 K N 0.247 120.699 120.400 0.087 0.000 2.166 365 K HA 0.012 4.318 4.320 -0.024 0.000 0.201 365 K C 2.229 178.841 176.600 0.021 0.000 1.052 365 K CA 1.320 57.631 56.287 0.039 0.000 0.969 365 K CB -0.239 32.279 32.500 0.030 0.000 0.761 365 K HN 0.500 nan 8.250 nan 0.000 0.459 366 S N -0.590 115.108 115.700 -0.003 0.000 2.425 366 S HA -0.070 4.386 4.470 -0.024 0.000 0.225 366 S C 1.800 176.401 174.600 0.002 0.000 1.024 366 S CA 1.179 59.368 58.200 -0.019 0.000 0.951 366 S CB 0.061 63.192 63.200 -0.116 0.000 0.796 366 S HN 0.458 nan 8.310 nan 0.000 0.498 367 T N -4.118 110.440 114.554 0.006 0.000 2.958 367 T HA 0.541 4.877 4.350 -0.024 0.000 0.256 367 T C 1.500 176.224 174.700 0.040 0.000 0.983 367 T CA 0.670 62.791 62.100 0.036 0.000 0.924 367 T CB 0.198 69.098 68.868 0.054 0.000 1.136 367 T HN 1.218 nan 8.240 nan 0.000 0.506 368 G N 1.123 109.950 108.800 0.046 0.000 2.143 368 G HA2 -0.197 3.749 3.960 -0.024 0.000 0.249 368 G HA3 -0.197 3.749 3.960 -0.024 0.000 0.249 368 G C -0.043 174.892 174.900 0.059 0.000 0.981 368 G CA -0.011 45.111 45.100 0.037 0.000 0.665 368 G HN 0.771 nan 8.290 nan 0.000 0.528 369 V N 0.853 120.830 119.914 0.105 0.000 2.439 369 V HA 0.686 4.792 4.120 -0.024 0.000 0.282 369 V C 1.075 177.325 176.094 0.260 0.000 1.039 369 V CA -0.022 62.369 62.300 0.153 0.000 0.913 369 V CB 1.636 33.543 31.823 0.141 0.000 0.983 369 V HN 1.057 nan 8.190 nan 0.000 0.460 370 A N 4.226 127.208 122.820 0.269 0.000 3.051 370 A HA 0.528 4.834 4.320 -0.024 0.000 0.257 370 A C 0.528 178.485 177.584 0.621 0.000 1.785 370 A CA 0.118 52.395 52.037 0.400 0.000 1.420 370 A CB -0.649 18.497 19.000 0.242 0.000 1.063 370 A HN 0.726 nan 8.150 nan 0.000 0.630 371 S N -0.430 115.655 115.700 0.641 0.000 2.579 371 S HA 0.684 5.140 4.470 -0.024 0.000 0.272 371 S C -0.843 174.205 174.600 0.747 0.000 1.141 371 S CA -0.505 58.061 58.200 0.611 0.000 0.843 371 S CB 1.277 64.787 63.200 0.518 0.000 1.122 371 S HN 0.420 nan 8.310 nan 0.000 0.468 372 F N 1.915 122.080 119.950 0.359 0.000 2.458 372 F HA 0.515 5.027 4.527 -0.025 0.000 0.336 372 F C 0.127 176.049 175.800 0.204 0.000 1.114 372 F CA -0.970 57.192 58.000 0.269 0.000 0.987 372 F CB 1.548 40.749 39.000 0.336 0.000 1.130 372 F HN 0.265 nan 8.300 nan 0.000 0.458 373 M N 6.701 126.453 119.600 0.254 0.000 2.072 373 M HA 0.387 4.853 4.480 -0.024 0.000 0.331 373 M C -1.374 174.910 176.300 -0.028 0.000 1.004 373 M CA -0.369 54.991 55.300 0.100 0.000 0.952 373 M CB 1.226 33.891 32.600 0.108 0.000 1.511 373 M HN 0.693 nan 8.290 nan 0.000 0.422 374 M N 4.863 124.410 119.600 -0.088 0.000 2.336 374 M HA 0.466 4.931 4.480 -0.024 0.000 0.342 374 M C -1.940 174.256 176.300 -0.173 0.000 1.128 374 M CA -0.838 54.251 55.300 -0.352 0.000 1.016 374 M CB 1.256 33.511 32.600 -0.576 0.000 1.665 374 M HN 0.652 nan 8.290 nan 0.000 0.445 375 L N 6.001 127.172 121.223 -0.086 0.000 2.322 375 L HA 0.635 4.961 4.340 -0.024 0.000 0.279 375 L C -0.226 176.691 176.870 0.079 0.000 1.036 375 L CA -0.109 54.792 54.840 0.102 0.000 0.807 375 L CB 1.797 44.041 42.059 0.309 0.000 1.226 375 L HN 0.807 nan 8.230 nan 0.000 0.433 376 M N 1.797 121.458 119.600 0.102 0.000 2.658 376 M HA 0.771 5.237 4.480 -0.024 0.000 0.295 376 M C -1.080 175.295 176.300 0.126 0.000 1.248 376 M CA -0.820 54.556 55.300 0.126 0.000 0.843 376 M CB 2.383 35.070 32.600 0.145 0.000 1.749 376 M HN 0.517 nan 8.290 nan 0.000 0.464 377 Q N 1.622 121.498 119.800 0.127 0.000 2.552 377 Q HA 0.845 5.170 4.340 -0.024 0.000 0.289 377 Q C -1.438 174.626 176.000 0.106 0.000 1.097 377 Q CA -0.816 55.055 55.803 0.113 0.000 0.812 377 Q CB 1.811 30.625 28.738 0.128 0.000 1.460 377 Q HN 0.952 nan 8.270 nan 0.000 0.452 378 A N 1.562 124.443 122.820 0.100 0.000 2.371 378 A HA 0.453 4.758 4.320 -0.024 0.000 0.257 378 A C -1.682 175.959 177.584 0.095 0.000 1.089 378 A CA -1.100 50.997 52.037 0.099 0.000 0.794 378 A CB -0.011 19.054 19.000 0.108 0.000 1.029 378 A HN 0.736 nan 8.150 nan 0.000 0.488 379 P HA -0.049 nan 4.420 nan 0.000 0.241 379 P C 1.267 178.618 177.300 0.085 0.000 1.191 379 P CA 0.226 63.372 63.100 0.076 0.000 0.771 379 P CB 0.152 31.885 31.700 0.055 0.000 0.929 380 L N 0.892 122.165 121.223 0.083 0.000 2.042 380 L HA -0.117 4.209 4.340 -0.024 0.000 0.210 380 L C 2.192 179.122 176.870 0.101 0.000 1.076 380 L CA 2.248 57.137 54.840 0.081 0.000 0.749 380 L CB -1.708 40.412 42.059 0.102 0.000 0.893 380 L HN -0.088 nan 8.230 nan 0.000 0.432 381 T N 0.110 114.726 114.554 0.103 0.000 2.665 381 T HA -0.201 4.135 4.350 -0.024 0.000 0.268 381 T C 1.624 176.373 174.700 0.081 0.000 1.035 381 T CA 2.003 64.161 62.100 0.096 0.000 1.151 381 T CB -0.499 68.428 68.868 0.097 0.000 0.862 381 T HN 0.461 nan 8.240 nan 0.000 0.438 382 N N 0.390 119.143 118.700 0.088 0.000 2.166 382 N HA -0.128 4.597 4.740 -0.024 0.000 0.186 382 N C 1.737 177.277 175.510 0.050 0.000 1.019 382 N CA 1.049 54.140 53.050 0.070 0.000 0.856 382 N CB -0.366 38.168 38.487 0.080 0.000 0.993 382 N HN 0.478 nan 8.380 nan 0.000 0.426 383 H N 0.751 119.809 119.070 -0.020 0.000 2.333 383 H HA 0.034 4.575 4.556 -0.024 0.000 0.302 383 H C 1.647 176.919 175.328 -0.093 0.000 1.075 383 H CA 1.034 57.048 56.048 -0.056 0.000 1.348 383 H CB 0.017 29.735 29.762 -0.073 0.000 1.393 383 H HN 0.061 nan 8.280 nan 0.000 0.509 384 I N 1.635 122.233 120.570 0.047 0.000 2.286 384 I HA -0.194 3.962 4.170 -0.024 0.000 0.248 384 I C 2.196 178.270 176.117 -0.071 0.000 1.115 384 I CA 1.086 62.371 61.300 -0.024 0.000 1.392 384 I CB -0.978 37.051 38.000 0.047 0.000 1.065 384 I HN 0.368 nan 8.210 nan 0.000 0.418 385 E N 0.542 120.710 120.200 -0.053 0.000 2.208 385 E HA -0.117 4.219 4.350 -0.024 0.000 0.193 385 E C 1.994 178.534 176.600 -0.100 0.000 0.988 385 E CA 1.234 57.592 56.400 -0.070 0.000 0.828 385 E CB -0.065 29.610 29.700 -0.042 0.000 0.763 385 E HN 0.488 nan 8.360 nan 0.000 0.478 386 S N 0.985 116.606 115.700 -0.132 0.000 2.603 386 S HA -0.030 4.426 4.470 -0.024 0.000 0.229 386 S C 1.522 176.010 174.600 -0.186 0.000 0.972 386 S CA 0.312 58.419 58.200 -0.155 0.000 0.935 386 S CB -0.581 62.511 63.200 -0.181 0.000 0.769 386 S HN 0.436 nan 8.310 nan 0.000 0.536 387 I N -2.378 118.083 120.570 -0.183 0.000 4.050 387 I HA 0.358 4.513 4.170 -0.024 0.000 0.328 387 I C 1.442 177.504 176.117 -0.092 0.000 1.439 387 I CA -0.838 60.374 61.300 -0.146 0.000 1.099 387 I CB 0.205 38.094 38.000 -0.185 0.000 1.469 387 I HN 0.056 nan 8.210 nan 0.000 0.572 388 R N 0.672 121.116 120.500 -0.093 0.000 2.170 388 R HA -0.139 4.186 4.340 -0.024 0.000 0.242 388 R C 1.109 177.365 176.300 -0.072 0.000 1.145 388 R CA 1.712 57.761 56.100 -0.085 0.000 0.984 388 R CB -0.564 29.674 30.300 -0.103 0.000 0.869 388 R HN 0.330 nan 8.270 nan 0.000 0.455 389 E N 1.081 121.242 120.200 -0.065 0.000 2.285 389 E HA -0.038 4.297 4.350 -0.024 0.000 0.194 389 E C -0.085 176.495 176.600 -0.032 0.000 0.997 389 E CA 0.633 57.003 56.400 -0.051 0.000 0.845 389 E CB -0.070 29.601 29.700 -0.048 0.000 0.782 389 E HN 0.217 nan 8.360 nan 0.000 0.491 390 D N 0.424 120.810 120.400 -0.023 0.000 2.517 390 D HA 0.006 4.631 4.640 -0.024 0.000 0.220 390 D C 0.519 176.838 176.300 0.030 0.000 1.158 390 D CA -0.032 53.970 54.000 0.004 0.000 0.992 390 D CB 0.255 41.060 40.800 0.008 0.000 1.058 390 D HN -0.147 nan 8.370 nan 0.000 0.516 391 K N 1.795 122.209 120.400 0.022 0.000 2.097 391 K HA -0.135 4.170 4.320 -0.024 0.000 0.206 391 K C 1.524 178.192 176.600 0.113 0.000 1.049 391 K CA 0.883 57.195 56.287 0.042 0.000 0.933 391 K CB 0.177 32.674 32.500 -0.005 0.000 0.717 391 K HN 0.523 nan 8.250 nan 0.000 0.442 392 E N 0.411 120.670 120.200 0.099 0.000 2.106 392 E HA -0.149 4.187 4.350 -0.024 0.000 0.192 392 E C 2.216 178.945 176.600 0.215 0.000 0.984 392 E CA 0.742 57.234 56.400 0.154 0.000 0.806 392 E CB -0.039 29.721 29.700 0.100 0.000 0.750 392 E HN 0.213 nan 8.360 nan 0.000 0.458 393 R N 0.807 121.402 120.500 0.158 0.000 2.092 393 R HA -0.103 4.223 4.340 -0.024 0.000 0.231 393 R C 2.250 178.688 176.300 0.231 0.000 1.119 393 R CA 0.808 57.007 56.100 0.166 0.000 0.970 393 R CB -0.085 30.280 30.300 0.108 0.000 0.864 393 R HN 0.145 nan 8.270 nan 0.000 0.440 394 L N -0.157 121.211 121.223 0.241 0.000 2.017 394 L HA -0.171 4.155 4.340 -0.024 0.000 0.208 394 L C 2.353 179.541 176.870 0.531 0.000 1.073 394 L CA 1.245 56.300 54.840 0.359 0.000 0.745 394 L CB -0.561 41.650 42.059 0.253 0.000 0.894 394 L HN 0.213 nan 8.230 nan 0.000 0.432 395 F N 0.572 120.695 119.950 0.288 0.000 2.134 395 F HA -0.231 4.283 4.527 -0.023 0.000 0.299 395 F C 2.576 178.528 175.800 0.253 0.000 1.097 395 F CA 1.739 59.910 58.000 0.283 0.000 1.264 395 F CB -0.272 38.821 39.000 0.156 0.000 1.001 395 F HN -0.068 nan 8.300 nan 0.000 0.479 396 S N 0.187 115.961 115.700 0.124 0.000 2.368 396 S HA -0.188 4.268 4.470 -0.024 0.000 0.224 396 S C 1.857 176.430 174.600 -0.045 0.000 1.029 396 S CA 1.276 59.456 58.200 -0.034 0.000 0.988 396 S CB -0.869 62.389 63.200 0.097 0.000 0.838 396 S HN 0.535 nan 8.310 nan 0.000 0.462 397 F N 1.046 120.951 119.950 -0.076 0.000 2.134 397 F HA -0.060 4.452 4.527 -0.025 0.000 0.299 397 F C 1.393 176.956 175.800 -0.396 0.000 1.097 397 F CA 1.415 59.276 58.000 -0.231 0.000 1.264 397 F CB -0.135 38.698 39.000 -0.279 0.000 1.001 397 F HN 0.156 nan 8.300 nan 0.000 0.479 398 F N -0.346 119.676 119.950 0.120 0.000 2.746 398 F HA 0.087 4.601 4.527 -0.022 0.000 0.297 398 F C 2.305 177.964 175.800 -0.235 0.000 1.113 398 F CA 0.372 58.370 58.000 -0.004 0.000 1.367 398 F CB -0.684 38.474 39.000 0.264 0.000 1.111 398 F HN -0.022 nan 8.300 nan 0.000 0.590 399 Q N 1.813 121.473 119.800 -0.234 0.000 2.133 399 Q HA -0.212 4.114 4.340 -0.024 0.000 0.208 399 Q C -0.711 175.167 176.000 -0.203 0.000 0.991 399 Q CA 2.307 57.870 55.803 -0.400 0.000 0.867 399 Q CB -1.054 27.292 28.738 -0.653 0.000 0.911 399 Q HN 0.189 nan 8.270 nan 0.000 0.417 400 P HA -0.137 nan 4.420 nan 0.000 0.216 400 P C 1.562 178.875 177.300 0.021 0.000 1.153 400 P CA 2.033 65.141 63.100 0.013 0.000 0.848 400 P CB -0.358 31.437 31.700 0.159 0.000 0.787 401 V N -2.489 117.258 119.914 -0.278 0.000 2.515 401 V HA -0.179 3.927 4.120 -0.024 0.000 0.250 401 V C 2.685 178.613 176.094 -0.277 0.000 1.058 401 V CA 1.335 63.385 62.300 -0.416 0.000 1.064 401 V CB -1.999 29.485 31.823 -0.565 0.000 0.675 401 V HN -0.073 nan 8.190 nan 0.000 0.461 402 L N 0.494 121.571 121.223 -0.243 0.000 2.017 402 L HA -0.107 4.219 4.340 -0.024 0.000 0.208 402 L C 2.810 179.576 176.870 -0.173 0.000 1.073 402 L CA 1.901 56.581 54.840 -0.268 0.000 0.745 402 L CB -0.840 41.081 42.059 -0.229 0.000 0.894 402 L HN 0.352 nan 8.230 nan 0.000 0.432 403 N N 0.210 118.854 118.700 -0.092 0.000 2.120 403 N HA -0.207 4.518 4.740 -0.024 0.000 0.188 403 N C 1.815 177.314 175.510 -0.019 0.000 1.024 403 N CA 1.168 54.195 53.050 -0.038 0.000 0.852 403 N CB -0.199 38.288 38.487 -0.001 0.000 1.003 403 N HN 0.123 nan 8.380 nan 0.000 0.424 404 K N 1.321 121.742 120.400 0.035 0.000 2.057 404 K HA 0.067 4.372 4.320 -0.024 0.000 0.207 404 K C 1.959 178.555 176.600 -0.005 0.000 1.049 404 K CA 0.768 57.101 56.287 0.077 0.000 0.931 404 K CB -0.386 32.277 32.500 0.272 0.000 0.714 404 K HN 0.158 nan 8.250 nan 0.000 0.440 405 I N 0.062 120.572 120.570 -0.101 0.000 2.179 405 I HA -0.300 3.856 4.170 -0.024 0.000 0.242 405 I C 2.122 178.155 176.117 -0.140 0.000 1.088 405 I CA 1.045 62.236 61.300 -0.180 0.000 1.357 405 I CB -0.280 37.508 38.000 -0.354 0.000 1.051 405 I HN 0.205 nan 8.210 nan 0.000 0.409 406 M N 0.391 119.904 119.600 -0.145 0.000 2.117 406 M HA -0.228 4.238 4.480 -0.024 0.000 0.262 406 M C 2.282 178.563 176.300 -0.033 0.000 1.065 406 M CA 1.674 56.907 55.300 -0.112 0.000 1.114 406 M CB -1.169 31.354 32.600 -0.129 0.000 1.361 406 M HN 0.197 nan 8.290 nan 0.000 0.408 407 K N -0.207 120.179 120.400 -0.023 0.000 2.026 407 K HA -0.157 4.148 4.320 -0.024 0.000 0.208 407 K C 1.946 178.549 176.600 0.005 0.000 1.048 407 K CA 1.752 58.039 56.287 0.001 0.000 0.929 407 K CB -0.048 32.456 32.500 0.007 0.000 0.713 407 K HN 0.346 nan 8.250 nan 0.000 0.439 408 C N 0.828 120.126 119.300 -0.004 0.000 2.449 408 C HA 0.040 4.486 4.460 -0.024 0.000 0.283 408 C C 1.644 176.636 174.990 0.004 0.000 1.453 408 C CA 0.246 59.265 59.018 0.001 0.000 1.779 408 C CB -0.759 26.979 27.740 -0.003 0.000 1.779 408 C HN 0.431 nan 8.230 nan 0.000 0.546 409 L N 0.586 121.814 121.223 0.008 0.000 2.928 409 L HA 0.187 4.513 4.340 -0.024 0.000 0.246 409 L C -0.282 176.638 176.870 0.083 0.000 1.239 409 L CA 0.092 54.962 54.840 0.050 0.000 1.035 409 L CB -0.426 41.671 42.059 0.064 0.000 1.360 409 L HN 0.234 nan 8.230 nan 0.000 0.529 410 D N 0.025 120.456 120.400 0.052 0.000 2.723 410 D HA -0.175 4.450 4.640 -0.024 0.000 0.236 410 D C 0.297 176.633 176.300 0.061 0.000 1.138 410 D CA 1.066 55.096 54.000 0.049 0.000 0.676 410 D CB -0.949 39.878 40.800 0.044 0.000 1.069 410 D HN 0.427 nan 8.370 nan 0.000 0.430 411 S N -1.374 114.362 115.700 0.061 0.000 2.851 411 S HA 0.639 5.095 4.470 -0.024 0.000 0.317 411 S C -0.564 174.058 174.600 0.037 0.000 1.144 411 S CA -0.611 57.629 58.200 0.066 0.000 0.862 411 S CB 2.119 65.389 63.200 0.117 0.000 1.259 411 S HN 0.108 nan 8.310 nan 0.000 0.564 412 E N 0.407 120.628 120.200 0.035 0.000 2.334 412 E HA 0.371 4.707 4.350 -0.024 0.000 0.256 412 E C -1.248 175.365 176.600 0.022 0.000 0.958 412 E CA -0.995 55.421 56.400 0.027 0.000 0.821 412 E CB 0.443 30.163 29.700 0.034 0.000 1.269 412 E HN 0.555 nan 8.360 nan 0.000 0.413 413 D N 0.776 121.194 120.400 0.030 0.000 2.443 413 D HA 0.016 4.642 4.640 -0.024 0.000 0.234 413 D C -0.250 176.093 176.300 0.072 0.000 1.172 413 D CA 0.222 54.247 54.000 0.041 0.000 0.878 413 D CB 0.578 41.410 40.800 0.052 0.000 1.204 413 D HN -0.015 nan 8.370 nan 0.000 0.453 414 V N 2.233 122.212 119.914 0.110 0.000 2.686 414 V HA 0.157 4.262 4.120 -0.024 0.000 0.295 414 V C 0.785 177.024 176.094 0.241 0.000 1.055 414 V CA -0.363 62.059 62.300 0.202 0.000 1.050 414 V CB 0.737 32.757 31.823 0.329 0.000 0.984 414 V HN 0.295 nan 8.190 nan 0.000 0.482 415 I N 3.057 123.737 120.570 0.183 0.000 2.339 415 I HA 0.243 4.398 4.170 -0.024 0.000 0.290 415 I C 0.067 176.176 176.117 -0.013 0.000 0.994 415 I CA -0.487 60.875 61.300 0.104 0.000 1.191 415 I CB 1.433 39.473 38.000 0.065 0.000 1.343 415 I HN 0.564 nan 8.210 nan 0.000 0.458 416 D N 5.987 126.291 120.400 -0.161 0.000 2.346 416 D HA 0.080 4.705 4.640 -0.024 0.000 0.267 416 D C 0.771 176.910 176.300 -0.269 0.000 1.320 416 D CA 0.181 53.886 54.000 -0.492 0.000 0.951 416 D CB 0.890 41.267 40.800 -0.704 0.000 1.079 416 D HN 0.747 nan 8.370 nan 0.000 0.509 417 G N 3.490 112.149 108.800 -0.235 0.000 3.805 417 G HA2 0.055 4.000 3.960 -0.024 0.000 0.290 417 G HA3 0.055 4.000 3.960 -0.024 0.000 0.290 417 G C 1.259 176.050 174.900 -0.182 0.000 1.077 417 G CA -0.275 44.729 45.100 -0.159 0.000 0.852 417 G HN 0.465 nan 8.290 nan 0.000 0.531 418 M N -0.274 119.192 119.600 -0.223 0.000 2.476 418 M HA 0.186 4.651 4.480 -0.024 0.000 0.262 418 M C 1.444 177.679 176.300 -0.109 0.000 1.079 418 M CA 0.978 56.167 55.300 -0.185 0.000 1.104 418 M CB 0.146 32.625 32.600 -0.202 0.000 1.409 418 M HN 0.080 nan 8.290 nan 0.000 0.467 428 N N -0.259 118.450 118.700 0.016 0.000 2.166 428 N HA 0.500 5.225 4.740 -0.024 0.000 0.213 428 N C 0.479 176.007 175.510 0.030 0.000 1.222 428 N CA 1.316 54.375 53.050 0.015 0.000 0.900 428 N CB 0.228 nan 38.487 nan 0.000 1.055 428 N HN 1.048 nan 8.380 nan 0.000 0.515 429 K N 2.072 122.496 120.400 0.040 0.000 2.130 429 K HA 0.655 4.961 4.320 -0.024 0.000 0.268 429 K C -2.958 173.691 176.600 0.081 0.000 0.983 429 K CA -1.806 54.516 56.287 0.057 0.000 0.893 429 K CB 0.290 32.824 32.500 0.056 0.000 1.066 429 K HN 0.329 nan 8.250 nan 0.000 0.450 430 P HA 0.297 nan 4.420 nan 0.000 0.282 430 P C -0.888 176.550 177.300 0.231 0.000 1.262 430 P CA -0.287 62.900 63.100 0.146 0.000 0.773 430 P CB 0.941 32.633 31.700 -0.015 0.000 0.879 431 V N 5.386 125.468 119.914 0.281 0.000 2.334 431 V HA 0.135 4.241 4.120 -0.024 0.000 0.281 431 V C 0.531 176.737 176.094 0.186 0.000 1.016 431 V CA -0.926 61.488 62.300 0.190 0.000 0.832 431 V CB 1.214 33.082 31.823 0.075 0.000 0.999 431 V HN 0.444 nan 8.190 nan 0.000 0.439 432 L N 6.651 127.896 121.223 0.036 0.000 2.418 432 L HA 0.387 4.712 4.340 -0.024 0.000 0.274 432 L C 1.216 177.874 176.870 -0.354 0.000 1.135 432 L CA 0.771 55.398 54.840 -0.356 0.000 0.870 432 L CB 0.438 42.309 42.059 -0.312 0.000 1.154 432 L HN 0.478 nan 8.230 nan 0.000 0.462 433 R N 3.143 123.355 120.500 -0.479 0.000 2.195 433 R HA 0.288 4.614 4.340 -0.024 0.000 0.197 433 R C 0.052 176.085 176.300 -0.445 0.000 0.990 433 R CA 0.285 56.035 56.100 -0.582 0.000 1.048 433 R CB -0.256 29.286 30.300 -1.263 0.000 0.997 433 R HN 0.834 nan 8.270 nan 0.000 0.502 434 N N -0.371 118.101 118.700 -0.380 0.000 2.598 434 N HA 0.304 5.030 4.740 -0.024 0.000 0.263 434 N C -1.607 173.745 175.510 -0.264 0.000 1.254 434 N CA -0.434 52.473 53.050 -0.237 0.000 0.863 434 N CB 1.871 40.287 38.487 -0.118 0.000 1.586 434 N HN -0.182 nan 8.380 nan 0.000 0.491 435 I N 3.086 123.514 120.570 -0.237 0.000 2.498 435 I HA 0.468 4.624 4.170 -0.024 0.000 0.290 435 I C -0.669 175.265 176.117 -0.305 0.000 1.032 435 I CA -0.664 60.433 61.300 -0.338 0.000 1.073 435 I CB 1.941 39.778 38.000 -0.272 0.000 1.251 435 I HN 0.392 nan 8.210 nan 0.000 0.426 436 I N 6.385 126.722 120.570 -0.388 0.000 2.474 436 I HA 0.557 4.713 4.170 -0.024 0.000 0.294 436 I C -0.697 175.232 176.117 -0.314 0.000 1.005 436 I CA -0.912 60.209 61.300 -0.298 0.000 1.113 436 I CB 2.220 40.045 38.000 -0.291 0.000 1.289 436 I HN 0.149 nan 8.210 nan 0.000 0.436 437 V N 3.374 123.148 119.914 -0.233 0.000 2.823 437 V HA 0.435 4.541 4.120 -0.024 0.000 0.312 437 V C 0.159 176.138 176.094 -0.191 0.000 1.072 437 V CA -0.731 61.443 62.300 -0.210 0.000 0.937 437 V CB 2.084 33.803 31.823 -0.174 0.000 1.013 437 V HN 0.908 nan 8.190 nan 0.000 0.430 438 S N 1.440 117.039 115.700 -0.169 0.000 2.624 438 S HA 0.259 4.715 4.470 -0.024 0.000 0.263 438 S C 0.362 174.771 174.600 -0.318 0.000 1.287 438 S CA -0.214 57.836 58.200 -0.250 0.000 0.990 438 S CB 0.774 63.932 63.200 -0.071 0.000 0.950 438 S HN 0.885 nan 8.310 nan 0.000 0.561 439 N N -1.081 117.274 118.700 -0.575 0.000 2.167 439 N HA 0.113 4.839 4.740 -0.024 0.000 0.234 439 N C 0.174 175.499 175.510 -0.309 0.000 1.312 439 N CA -0.265 52.547 53.050 -0.395 0.000 0.861 439 N CB 0.184 38.441 38.487 -0.383 0.000 1.217 439 N HN 0.801 nan 8.380 nan 0.000 0.504 440 W N 1.217 122.535 121.300 0.030 0.000 2.325 440 W HA -0.171 4.474 4.660 -0.025 0.000 0.299 440 W C 2.536 179.091 176.519 0.060 0.000 1.215 440 W CA 1.621 58.999 57.345 0.056 0.000 1.244 440 W CB -0.510 28.993 29.460 0.072 0.000 1.140 440 W HN 0.152 nan 8.180 nan 0.000 0.523 441 T N -1.908 112.780 114.554 0.223 0.000 3.035 441 T HA 0.024 4.360 4.350 -0.024 0.000 0.268 441 T C 1.596 176.342 174.700 0.077 0.000 1.109 441 T CA 0.800 62.993 62.100 0.155 0.000 1.119 441 T CB -0.140 68.797 68.868 0.114 0.000 0.900 441 T HN 0.203 nan 8.240 nan 0.000 0.503 442 R N 0.612 121.131 120.500 0.031 0.000 2.195 442 R HA 0.183 4.508 4.340 -0.024 0.000 0.197 442 R C 0.412 176.690 176.300 -0.036 0.000 0.990 442 R CA 0.044 56.133 56.100 -0.018 0.000 1.048 442 R CB 0.019 30.289 30.300 -0.051 0.000 0.997 442 R HN 0.316 nan 8.270 nan 0.000 0.502 443 D N 2.930 123.321 120.400 -0.015 0.000 2.412 443 D HA -0.019 4.607 4.640 -0.024 0.000 0.257 443 D C -1.478 174.790 176.300 -0.053 0.000 1.217 443 D CA -1.568 52.421 54.000 -0.018 0.000 0.897 443 D CB 1.335 42.177 40.800 0.069 0.000 1.132 443 D HN 0.026 nan 8.370 nan 0.000 0.493 444 P HA -0.146 nan 4.420 nan 0.000 0.228 444 P C 0.543 177.617 177.300 -0.378 0.000 1.151 444 P CA 0.959 63.855 63.100 -0.341 0.000 0.770 444 P CB -0.109 31.300 31.700 -0.486 0.000 0.786 445 Y N -0.212 120.134 120.300 0.076 0.000 2.468 445 Y HA 0.084 4.619 4.550 -0.025 0.000 0.268 445 Y C 2.264 178.240 175.900 0.127 0.000 1.177 445 Y CA 0.345 58.497 58.100 0.088 0.000 1.265 445 Y CB 0.226 38.743 38.460 0.096 0.000 1.103 445 Y HN 0.136 nan 8.280 nan 0.000 0.522 446 S N -0.921 114.921 115.700 0.237 0.000 3.171 446 S HA 0.121 4.577 4.470 -0.024 0.000 0.258 446 S C 0.688 175.404 174.600 0.193 0.000 1.083 446 S CA -0.424 57.942 58.200 0.277 0.000 0.801 446 S CB 0.083 63.586 63.200 0.504 0.000 0.831 446 S HN 0.237 nan 8.310 nan 0.000 0.462 447 R N 2.238 122.828 120.500 0.151 0.000 3.225 447 R HA 0.006 4.332 4.340 -0.024 0.000 0.245 447 R C 0.558 176.983 176.300 0.209 0.000 0.928 447 R CA 0.555 56.706 56.100 0.085 0.000 0.632 447 R CB -2.269 27.993 30.300 -0.063 0.000 1.038 447 R HN 1.178 nan 8.270 nan 0.000 0.461 448 G N -2.376 106.649 108.800 0.376 0.000 2.354 448 G HA2 0.257 4.203 3.960 -0.024 0.000 0.582 448 G HA3 0.257 4.203 3.960 -0.024 0.000 0.582 448 G C 0.120 175.240 174.900 0.367 0.000 1.316 448 G CA -0.227 45.166 45.100 0.487 0.000 0.995 448 G HN 0.330 nan 8.290 nan 0.000 0.573 449 A N -0.804 121.989 122.820 -0.045 0.000 1.859 449 A HA 0.747 5.053 4.320 -0.024 0.000 0.212 449 A C 0.662 177.979 177.584 -0.444 0.000 1.238 449 A CA 2.422 54.277 52.037 -0.304 0.000 0.613 449 A CB -0.251 18.446 19.000 -0.505 0.000 0.904 449 A HN 2.256 nan 8.150 nan 0.000 0.457 450 Y N -2.792 116.975 120.300 -0.889 0.000 2.741 450 Y HA 0.512 5.047 4.550 -0.025 0.000 0.339 450 Y C -0.068 175.164 175.900 -1.114 0.000 1.226 450 Y CA -1.338 56.180 58.100 -0.969 0.000 1.072 450 Y CB 0.093 38.316 38.460 -0.394 0.000 1.331 450 Y HN 0.228 nan 8.280 nan 0.000 0.453 451 S N 1.035 116.530 115.700 -0.342 0.000 2.558 451 S HA 0.617 5.073 4.470 -0.024 0.000 0.293 451 S C -0.073 174.540 174.600 0.022 0.000 1.292 451 S CA 0.327 58.493 58.200 -0.057 0.000 1.063 451 S CB 0.276 63.551 63.200 0.125 0.000 0.831 451 S HN 1.644 nan 8.310 nan 0.000 0.499 452 A N 2.006 124.837 122.820 0.018 0.000 2.587 452 A HA 0.658 4.964 4.320 -0.024 0.000 0.293 452 A C -0.726 176.898 177.584 0.066 0.000 1.087 452 A CA -0.890 51.205 52.037 0.096 0.000 0.692 452 A CB 1.114 20.173 19.000 0.099 0.000 1.291 452 A HN 0.974 nan 8.150 nan 0.000 0.407 453 C N 0.999 120.372 119.300 0.121 0.000 2.319 453 C HA 0.624 5.070 4.460 -0.024 0.000 0.335 453 C C 0.007 175.161 174.990 0.272 0.000 1.274 453 C CA -0.336 58.757 59.018 0.125 0.000 1.806 453 C CB -1.092 26.696 27.740 0.080 0.000 2.329 453 C HN 0.620 nan 8.230 nan 0.000 0.524 454 F N 4.005 124.003 119.950 0.079 0.000 2.403 454 F HA 0.350 4.863 4.527 -0.024 0.000 0.326 454 F C -1.532 174.271 175.800 0.006 0.000 1.081 454 F CA -2.519 55.472 58.000 -0.015 0.000 1.041 454 F CB 1.330 40.218 39.000 -0.187 0.000 1.234 454 F HN 0.321 nan 8.300 nan 0.000 0.503 455 P HA -0.012 nan 4.420 nan 0.000 0.262 455 P C 0.447 177.813 177.300 0.110 0.000 1.182 455 P CA 1.007 64.168 63.100 0.101 0.000 0.761 455 P CB 0.556 32.296 31.700 0.067 0.000 0.795 456 G N 2.021 110.869 108.800 0.080 0.000 2.175 456 G HA2 -0.175 3.770 3.960 -0.024 0.000 0.244 456 G HA3 -0.175 3.770 3.960 -0.024 0.000 0.244 456 G C 0.025 174.980 174.900 0.092 0.000 0.982 456 G CA -0.188 44.961 45.100 0.080 0.000 0.641 456 G HN 0.508 nan 8.290 nan 0.000 0.527 457 D N 1.113 121.580 120.400 0.113 0.000 2.360 457 D HA 0.502 5.127 4.640 -0.024 0.000 0.242 457 D C 0.444 176.771 176.300 0.044 0.000 1.184 457 D CA 1.077 55.140 54.000 0.106 0.000 0.930 457 D CB 0.877 41.761 40.800 0.140 0.000 1.161 457 D HN 0.685 nan 8.370 nan 0.000 0.447 458 D N 0.842 121.254 120.400 0.020 0.000 2.363 458 D HA 0.227 4.853 4.640 -0.024 0.000 0.258 458 D C -1.830 174.456 176.300 -0.024 0.000 1.259 458 D CA -1.053 52.945 54.000 -0.003 0.000 0.921 458 D CB 1.377 nan 40.800 nan 0.000 1.201 458 D HN 0.067 nan 8.370 nan 0.000 0.524 459 P HA -0.173 nan 4.420 nan 0.000 0.218 459 P C 1.866 179.135 177.300 -0.051 0.000 1.148 459 P CA 0.728 63.807 63.100 -0.035 0.000 0.822 459 P CB 0.297 31.986 31.700 -0.018 0.000 0.784 460 V N 1.145 121.034 119.914 -0.041 0.000 2.380 460 V HA -0.253 3.852 4.120 -0.024 0.000 0.251 460 V C 2.216 178.273 176.094 -0.063 0.000 1.063 460 V CA 2.392 64.665 62.300 -0.045 0.000 1.055 460 V CB -1.509 30.296 31.823 -0.030 0.000 0.657 460 V HN 0.069 nan 8.190 nan 0.000 0.455 461 D N -0.602 119.756 120.400 -0.069 0.000 2.106 461 D HA -0.232 4.394 4.640 -0.024 0.000 0.191 461 D C 1.997 178.216 176.300 -0.135 0.000 0.997 461 D CA 1.743 55.689 54.000 -0.091 0.000 0.834 461 D CB -0.338 40.408 40.800 -0.090 0.000 0.956 461 D HN 0.381 nan 8.370 nan 0.000 0.448 462 M N 0.214 119.716 119.600 -0.164 0.000 2.086 462 M HA -0.107 4.359 4.480 -0.024 0.000 0.261 462 M C 1.919 178.107 176.300 -0.186 0.000 1.067 462 M CA 1.130 56.293 55.300 -0.228 0.000 1.116 462 M CB -0.388 32.075 32.600 -0.228 0.000 1.348 462 M HN -0.102 nan 8.290 nan 0.000 0.407 463 V N -0.778 119.057 119.914 -0.131 0.000 2.287 463 V HA -0.282 3.823 4.120 -0.024 0.000 0.248 463 V C 2.376 178.410 176.094 -0.101 0.000 1.053 463 V CA 1.885 64.117 62.300 -0.114 0.000 1.027 463 V CB -1.003 30.771 31.823 -0.081 0.000 0.646 463 V HN 0.406 nan 8.190 nan 0.000 0.447 464 V N 0.161 120.022 119.914 -0.088 0.000 2.295 464 V HA -0.238 3.868 4.120 -0.024 0.000 0.246 464 V C 2.694 178.743 176.094 -0.076 0.000 1.049 464 V CA 2.032 64.291 62.300 -0.068 0.000 1.024 464 V CB -1.134 30.655 31.823 -0.057 0.000 0.648 464 V HN 0.563 nan 8.190 nan 0.000 0.447 465 A N -0.699 122.053 122.820 -0.114 0.000 1.933 465 A HA -0.191 4.115 4.320 -0.024 0.000 0.218 465 A C 2.238 179.750 177.584 -0.121 0.000 1.175 465 A CA 1.893 53.854 52.037 -0.127 0.000 0.628 465 A CB -0.400 18.481 19.000 -0.198 0.000 0.814 465 A HN 0.410 nan 8.150 nan 0.000 0.444 466 M N 0.472 119.973 119.600 -0.166 0.000 2.098 466 M HA -0.096 4.369 4.480 -0.024 0.000 0.262 466 M C 2.474 178.803 176.300 0.047 0.000 1.072 466 M CA 2.007 57.228 55.300 -0.132 0.000 1.133 466 M CB -1.458 30.997 32.600 -0.240 0.000 1.344 466 M HN 0.614 nan 8.290 nan 0.000 0.414 467 S N 0.242 115.933 115.700 -0.015 0.000 2.447 467 S HA -0.070 4.385 4.470 -0.024 0.000 0.233 467 S C 1.513 176.126 174.600 0.022 0.000 1.006 467 S CA 1.056 59.257 58.200 0.003 0.000 0.957 467 S CB -0.533 62.651 63.200 -0.026 0.000 0.773 467 S HN 0.388 nan 8.310 nan 0.000 0.507 468 N N 1.836 120.549 118.700 0.022 0.000 2.354 468 N HA 0.265 4.991 4.740 -0.024 0.000 0.179 468 N C 1.048 176.594 175.510 0.059 0.000 1.021 468 N CA 1.017 54.082 53.050 0.025 0.000 0.887 468 N CB -0.399 38.093 38.487 0.008 0.000 0.974 468 N HN 0.694 nan 8.380 nan 0.000 0.437 469 G N 0.522 109.401 108.800 0.131 0.000 2.730 469 G HA2 -0.252 3.694 3.960 -0.024 0.000 0.686 469 G HA3 -0.252 3.694 3.960 -0.024 0.000 0.686 469 G C 0.280 175.298 174.900 0.195 0.000 1.343 469 G CA 0.179 45.396 45.100 0.196 0.000 0.826 469 G HN 0.255 nan 8.290 nan 0.000 0.582 470 Q N 0.219 120.154 119.800 0.226 0.000 2.172 470 Q HA 0.219 4.544 4.340 -0.024 0.000 0.200 470 Q C 1.036 177.075 176.000 0.065 0.000 0.964 470 Q CA 2.886 58.784 55.803 0.159 0.000 0.855 470 Q CB 0.083 28.898 28.738 0.128 0.000 0.918 470 Q HN 1.220 nan 8.270 nan 0.000 0.444 471 D N -3.706 116.716 120.400 0.037 0.000 3.010 471 D HA 0.001 4.627 4.640 -0.024 0.000 0.353 471 D C 0.290 176.602 176.300 0.021 0.000 1.415 471 D CA 0.252 54.266 54.000 0.023 0.000 0.864 471 D CB -0.472 40.337 40.800 0.014 0.000 1.445 471 D HN -0.041 nan 8.370 nan 0.000 0.516 472 S N -0.979 114.734 115.700 0.022 0.000 2.399 472 S HA -0.145 4.311 4.470 -0.024 0.000 0.231 472 S C 1.381 176.045 174.600 0.106 0.000 1.022 472 S CA 0.753 58.986 58.200 0.056 0.000 0.983 472 S CB -0.323 62.904 63.200 0.046 0.000 0.803 472 S HN 0.454 nan 8.310 nan 0.000 0.480 473 R N 0.649 121.156 120.500 0.011 0.000 2.237 473 R HA 0.436 4.762 4.340 -0.024 0.000 0.195 473 R C 0.351 176.654 176.300 0.006 0.000 0.956 473 R CA 0.163 56.246 56.100 -0.029 0.000 1.029 473 R CB -0.322 29.842 30.300 -0.227 0.000 0.972 473 R HN 0.468 nan 8.270 nan 0.000 0.493 474 I N 3.433 123.976 120.570 -0.044 0.000 2.307 474 I HA 0.209 4.365 4.170 -0.024 0.000 0.287 474 I C 0.033 175.970 176.117 -0.301 0.000 1.054 474 I CA -0.441 60.778 61.300 -0.136 0.000 1.218 474 I CB 0.555 38.517 38.000 -0.065 0.000 1.398 474 I HN -0.272 nan 8.210 nan 0.000 0.475 475 R N 5.400 125.683 120.500 -0.361 0.000 2.856 475 R HA 0.699 5.025 4.340 -0.024 0.000 0.258 475 R C -1.097 174.786 176.300 -0.695 0.000 1.066 475 R CA -0.945 54.916 56.100 -0.400 0.000 1.045 475 R CB 1.436 31.642 30.300 -0.157 0.000 1.178 475 R HN 0.256 nan 8.270 nan 0.000 0.499 476 F N -0.678 119.265 119.950 -0.011 0.000 2.565 476 F HA 0.702 5.214 4.527 -0.024 0.000 0.313 476 F C 0.024 175.780 175.800 -0.073 0.000 1.091 476 F CA -0.828 57.160 58.000 -0.021 0.000 0.915 476 F CB 2.339 41.315 39.000 -0.039 0.000 1.208 476 F HN 0.591 nan 8.300 nan 0.000 0.453 477 A N 1.431 124.326 122.820 0.124 0.000 2.532 477 A HA 1.012 5.318 4.320 -0.024 0.000 0.290 477 A C -0.355 177.239 177.584 0.017 0.000 1.143 477 A CA -0.414 51.633 52.037 0.017 0.000 0.728 477 A CB 1.794 20.796 19.000 0.003 0.000 1.317 477 A HN 1.661 nan 8.150 nan 0.000 0.414 478 G N -0.370 108.422 108.800 -0.014 0.000 2.334 478 G HA2 0.420 4.366 3.960 -0.024 0.000 0.566 478 G HA3 0.420 4.366 3.960 -0.024 0.000 0.566 478 G C -0.019 174.901 174.900 0.034 0.000 1.413 478 G CA 0.508 45.661 45.100 0.088 0.000 0.993 478 G HN 1.673 nan 8.290 nan 0.000 0.642 479 E N -0.340 119.952 120.200 0.154 0.000 2.273 479 E HA -0.247 4.089 4.350 -0.024 0.000 0.198 479 E C 1.612 178.261 176.600 0.082 0.000 1.002 479 E CA 2.392 58.831 56.400 0.065 0.000 0.828 479 E CB -0.323 29.396 29.700 0.033 0.000 0.747 479 E HN 0.864 nan 8.360 nan 0.000 0.491 480 H N -0.072 119.008 119.070 0.016 0.000 2.539 480 H HA 0.186 4.728 4.556 -0.024 0.000 0.269 480 H C 0.683 175.987 175.328 -0.040 0.000 0.980 480 H CA 1.095 57.145 56.048 0.004 0.000 1.152 480 H CB -0.299 29.496 29.762 0.055 0.000 1.407 480 H HN 0.312 nan 8.280 nan 0.000 0.564 481 T N -1.758 112.569 114.554 -0.379 0.000 3.228 481 T HA 0.443 4.778 4.350 -0.024 0.000 0.278 481 T C 0.185 174.793 174.700 -0.155 0.000 1.014 481 T CA -0.439 61.477 62.100 -0.308 0.000 0.904 481 T CB -0.475 68.179 68.868 -0.356 0.000 1.110 481 T HN 0.302 nan 8.240 nan 0.000 0.541 482 I N -0.216 120.284 120.570 -0.117 0.000 2.918 482 I HA 0.470 4.625 4.170 -0.024 0.000 0.301 482 I C 0.141 176.212 176.117 -0.077 0.000 1.312 482 I CA -1.117 60.135 61.300 -0.080 0.000 1.007 482 I CB 2.124 40.085 38.000 -0.064 0.000 1.281 482 I HN -0.050 nan 8.210 nan 0.000 0.440 483 M N 2.273 121.841 119.600 -0.054 0.000 2.155 483 M HA 0.145 4.611 4.480 -0.024 0.000 0.258 483 M C -0.040 176.227 176.300 -0.056 0.000 1.092 483 M CA 1.391 56.661 55.300 -0.050 0.000 1.153 483 M CB -0.192 32.393 32.600 -0.025 0.000 1.316 483 M HN 0.389 nan 8.290 nan 0.000 0.431 484 D N 0.594 120.985 120.400 -0.016 0.000 2.371 484 D HA 0.381 5.007 4.640 -0.024 0.000 0.256 484 D C 0.924 177.177 176.300 -0.079 0.000 1.193 484 D CA 1.160 55.171 54.000 0.020 0.000 0.881 484 D CB 0.082 40.950 40.800 0.113 0.000 1.143 484 D HN 0.651 nan 8.370 nan 0.000 0.473 485 G N 1.842 110.518 108.800 -0.207 0.000 2.149 485 G HA2 -0.162 3.784 3.960 -0.024 0.000 0.235 485 G HA3 -0.162 3.784 3.960 -0.024 0.000 0.235 485 G C 0.505 175.107 174.900 -0.495 0.000 1.018 485 G CA -0.017 44.654 45.100 -0.716 0.000 0.728 485 G HN 0.824 nan 8.290 nan 0.000 0.508 486 A N -0.433 122.204 122.820 -0.305 0.000 2.546 486 A HA 0.622 4.928 4.320 -0.024 0.000 0.243 486 A C 2.130 179.546 177.584 -0.280 0.000 1.063 486 A CA 1.953 53.851 52.037 -0.232 0.000 0.757 486 A CB -0.053 18.847 19.000 -0.167 0.000 0.991 486 A HN 2.412 nan 8.150 nan 0.000 0.503 487 G N 0.785 109.455 108.800 -0.218 0.000 2.212 487 G HA2 -0.295 3.651 3.960 -0.024 0.000 0.266 487 G HA3 -0.295 3.651 3.960 -0.024 0.000 0.266 487 G C 0.444 175.093 174.900 -0.417 0.000 0.978 487 G CA 0.510 45.437 45.100 -0.289 0.000 0.632 487 G HN 1.162 nan 8.290 nan 0.000 0.537 488 C N 0.157 119.240 119.300 -0.362 0.000 2.358 488 C HA 0.784 5.230 4.460 -0.024 0.000 0.354 488 C C 2.301 177.162 174.990 -0.216 0.000 1.183 488 C CA 0.193 59.035 59.018 -0.292 0.000 2.150 488 C CB 1.126 28.684 27.740 -0.303 0.000 2.361 488 C HN 0.875 nan 8.230 nan 0.000 0.535 489 A N 0.993 123.754 122.820 -0.098 0.000 1.940 489 A HA -0.194 4.111 4.320 -0.024 0.000 0.219 489 A C 1.742 179.388 177.584 0.104 0.000 1.176 489 A CA 2.219 54.230 52.037 -0.044 0.000 0.631 489 A CB -0.815 18.114 19.000 -0.118 0.000 0.814 489 A HN 1.081 nan 8.150 nan 0.000 0.446 490 Y N -1.284 119.066 120.300 0.082 0.000 2.457 490 Y HA 0.305 4.840 4.550 -0.025 0.000 0.292 490 Y C 2.022 178.049 175.900 0.212 0.000 1.125 490 Y CA 0.407 58.578 58.100 0.119 0.000 1.254 490 Y CB -0.968 37.509 38.460 0.029 0.000 1.012 490 Y HN 0.060 nan 8.280 nan 0.000 0.555 491 G N 0.695 109.271 108.800 -0.375 0.000 2.403 491 G HA2 -0.104 3.841 3.960 -0.024 0.000 0.216 491 G HA3 -0.104 3.841 3.960 -0.024 0.000 0.216 491 G C 1.777 176.667 174.900 -0.017 0.000 1.154 491 G CA 0.758 45.698 45.100 -0.266 0.000 0.784 491 G HN 0.596 nan 8.290 nan 0.000 0.538 492 A N 0.111 122.939 122.820 0.013 0.000 1.898 492 A HA -0.022 4.284 4.320 -0.024 0.000 0.216 492 A C 2.112 179.791 177.584 0.159 0.000 1.181 492 A CA 1.516 53.594 52.037 0.069 0.000 0.620 492 A CB -0.736 18.301 19.000 0.061 0.000 0.819 492 A HN 0.558 nan 8.150 nan 0.000 0.442 493 W N 0.960 122.278 121.300 0.030 0.000 2.333 493 W HA -0.226 4.420 4.660 -0.024 0.000 0.316 493 W C 2.062 178.621 176.519 0.067 0.000 1.215 493 W CA 2.249 59.637 57.345 0.071 0.000 1.278 493 W CB -0.120 29.417 29.460 0.128 0.000 1.154 493 W HN 0.386 nan 8.180 nan 0.000 0.486 494 E N 0.594 121.053 120.200 0.433 0.000 2.110 494 E HA -0.235 4.101 4.350 -0.024 0.000 0.193 494 E C 2.285 178.881 176.600 -0.007 0.000 0.988 494 E CA 2.418 58.928 56.400 0.183 0.000 0.804 494 E CB -0.704 29.202 29.700 0.343 0.000 0.745 494 E HN 0.297 nan 8.360 nan 0.000 0.458 495 S N -1.004 114.705 115.700 0.015 0.000 2.399 495 S HA -0.078 4.377 4.470 -0.024 0.000 0.231 495 S C 2.213 176.772 174.600 -0.069 0.000 1.022 495 S CA 1.085 59.267 58.200 -0.031 0.000 0.983 495 S CB -0.890 62.290 63.200 -0.033 0.000 0.803 495 S HN 0.355 nan 8.310 nan 0.000 0.480 496 G N 1.669 110.414 108.800 -0.093 0.000 2.403 496 G HA2 -0.116 3.830 3.960 -0.024 0.000 0.216 496 G HA3 -0.116 3.830 3.960 -0.024 0.000 0.216 496 G C 1.548 176.335 174.900 -0.187 0.000 1.154 496 G CA 0.513 45.538 45.100 -0.126 0.000 0.784 496 G HN 0.571 nan 8.290 nan 0.000 0.538 497 R N 0.370 120.701 120.500 -0.281 0.000 2.096 497 R HA 0.010 4.336 4.340 -0.024 0.000 0.235 497 R C 2.515 178.710 176.300 -0.175 0.000 1.127 497 R CA 1.331 57.254 56.100 -0.295 0.000 0.968 497 R CB -0.320 29.708 30.300 -0.454 0.000 0.861 497 R HN 0.329 nan 8.270 nan 0.000 0.440 498 R N 0.400 120.821 120.500 -0.132 0.000 2.082 498 R HA -0.159 4.167 4.340 -0.024 0.000 0.234 498 R C 1.721 177.963 176.300 -0.095 0.000 1.136 498 R CA 1.943 57.990 56.100 -0.088 0.000 0.935 498 R CB -0.151 30.114 30.300 -0.058 0.000 0.842 498 R HN 0.231 nan 8.270 nan 0.000 0.430 499 E N 0.244 120.385 120.200 -0.099 0.000 2.110 499 E HA -0.145 4.191 4.350 -0.024 0.000 0.193 499 E C 1.838 178.351 176.600 -0.145 0.000 0.988 499 E CA 1.277 57.610 56.400 -0.111 0.000 0.804 499 E CB -0.260 29.380 29.700 -0.100 0.000 0.745 499 E HN 0.501 nan 8.360 nan 0.000 0.458 500 A N 0.747 123.482 122.820 -0.142 0.000 1.930 500 A HA -0.118 4.188 4.320 -0.024 0.000 0.217 500 A C 2.435 179.934 177.584 -0.141 0.000 1.175 500 A CA 1.846 53.795 52.037 -0.147 0.000 0.627 500 A CB -0.764 18.159 19.000 -0.128 0.000 0.815 500 A HN 0.228 nan 8.150 nan 0.000 0.443 501 T N -0.519 113.961 114.554 -0.123 0.000 2.674 501 T HA -0.167 4.169 4.350 -0.024 0.000 0.265 501 T C 2.071 176.702 174.700 -0.114 0.000 1.039 501 T CA 1.546 63.585 62.100 -0.102 0.000 1.150 501 T CB -0.275 68.543 68.868 -0.082 0.000 0.864 501 T HN 0.594 nan 8.240 nan 0.000 0.427 502 R N 0.677 121.103 120.500 -0.123 0.000 2.103 502 R HA -0.076 4.250 4.340 -0.024 0.000 0.242 502 R C 2.351 178.526 176.300 -0.210 0.000 1.142 502 R CA 1.550 57.570 56.100 -0.134 0.000 0.960 502 R CB -0.481 29.747 30.300 -0.121 0.000 0.858 502 R HN 0.402 nan 8.270 nan 0.000 0.439 503 I N 0.327 120.724 120.570 -0.289 0.000 2.394 503 I HA -0.200 3.955 4.170 -0.024 0.000 0.251 503 I C 2.159 178.086 176.117 -0.318 0.000 1.136 503 I CA 1.007 62.025 61.300 -0.471 0.000 1.425 503 I CB -0.078 37.598 38.000 -0.539 0.000 1.079 503 I HN 0.200 nan 8.210 nan 0.000 0.425 504 S N 0.466 116.050 115.700 -0.194 0.000 2.368 504 S HA -0.176 4.280 4.470 -0.024 0.000 0.224 504 S C 1.562 176.101 174.600 -0.102 0.000 1.029 504 S CA 1.290 59.418 58.200 -0.120 0.000 0.988 504 S CB -0.285 62.868 63.200 -0.078 0.000 0.838 504 S HN 0.421 nan 8.310 nan 0.000 0.462 505 D N 1.676 122.015 120.400 -0.102 0.000 2.116 505 D HA -0.087 4.538 4.640 -0.024 0.000 0.193 505 D C 1.909 178.155 176.300 -0.089 0.000 0.998 505 D CA 0.957 54.913 54.000 -0.074 0.000 0.836 505 D CB -0.475 40.287 40.800 -0.063 0.000 0.951 505 D HN 0.295 nan 8.370 nan 0.000 0.449 506 L N 0.141 121.291 121.223 -0.122 0.000 2.056 506 L HA -0.104 4.221 4.340 -0.024 0.000 0.207 506 L C 2.507 179.317 176.870 -0.100 0.000 1.078 506 L CA 0.623 55.403 54.840 -0.100 0.000 0.749 506 L CB -0.292 41.708 42.059 -0.099 0.000 0.901 506 L HN 0.023 nan 8.230 nan 0.000 0.433 507 L N -0.429 120.723 121.223 -0.118 0.000 2.275 507 L HA -0.183 4.143 4.340 -0.024 0.000 0.215 507 L C 2.493 179.276 176.870 -0.146 0.000 1.119 507 L CA 0.797 55.577 54.840 -0.101 0.000 0.790 507 L CB -0.404 41.606 42.059 -0.081 0.000 0.919 507 L HN 0.218 nan 8.230 nan 0.000 0.443 508 K N 0.834 121.159 120.400 -0.125 0.000 2.147 508 K HA -0.158 4.147 4.320 -0.024 0.000 0.205 508 K C 2.271 178.667 176.600 -0.340 0.000 1.049 508 K CA 1.366 57.587 56.287 -0.110 0.000 0.936 508 K CB -0.201 32.273 32.500 -0.044 0.000 0.722 508 K HN 0.274 nan 8.250 nan 0.000 0.446 509 L N 0.680 121.641 121.223 -0.437 0.000 2.261 509 L HA -0.146 4.180 4.340 -0.024 0.000 0.216 509 L C 2.408 178.965 176.870 -0.521 0.000 1.114 509 L CA 2.786 57.196 54.840 -0.716 0.000 0.777 509 L CB -2.418 39.448 42.059 -0.323 0.000 0.910 509 L HN 0.598 nan 8.230 nan 0.000 0.440 510 E N -1.069 118.903 120.200 -0.380 0.000 2.160 510 E HA -0.274 4.062 4.350 -0.024 0.000 0.195 510 E C 1.897 178.276 176.600 -0.369 0.000 0.991 510 E CA 1.294 57.476 56.400 -0.363 0.000 0.810 510 E CB -1.004 nan 29.700 nan 0.000 0.742 510 E HN 0.947 nan 8.360 nan 0.000 0.466 511 H N -0.568 118.420 119.070 -0.137 0.000 2.539 511 H HA 0.140 4.682 4.556 -0.024 0.000 0.267 511 H C -0.106 175.199 175.328 -0.039 0.000 0.982 511 H CA 0.014 56.014 56.048 -0.079 0.000 1.146 511 H CB -0.082 29.649 29.762 -0.052 0.000 1.382 511 H HN 0.430 nan 8.280 nan 0.000 0.577 512 H N 0.559 119.593 119.070 -0.059 0.000 2.690 512 H HA 0.094 4.636 4.556 -0.024 0.000 0.365 512 H C 0.963 176.223 175.328 -0.115 0.000 1.142 512 H CA 0.112 56.108 56.048 -0.087 0.000 1.417 512 H CB 0.530 30.280 29.762 -0.021 0.000 1.446 512 H HN 0.237 nan 8.280 nan 0.000 0.599 513 H N 0.000 119.150 119.070 0.134 0.000 2.539 513 H HA 0.000 4.542 4.556 -0.024 0.000 0.296 513 H CA 0.000 56.093 56.048 0.075 0.000 1.023 513 H CB 0.000 29.785 29.762 0.038 0.000 1.292 513 H HN 0.000 nan 8.280 nan 0.000 0.496