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 3he3_1_B DATA FIRST_RESID 27 DATA SEQUENCE SKGFDYLIVG AGFAGSVLAE RLASSGQRVL IVDRRPHIGG NAYDCYDDAG DATA SEQUENCE VLIHPYGPHI FHTNSKDVFE YLSRFTEWRP YQHRVLASVD GQLLPIPINL DATA SEQUENCE DTVNRLYGLN LTSFQVEEFF ASVAEKVEQV RTSEDVVVSK VGRDLYNKFF DATA SEQUENCE RGYTRKQWGL DPSELDASVT ARVPTRTNRD NRYFADTYQA MPLHGYTRMF DATA SEQUENCE QNMLSSPNIK VMLNTDYREI ADFIPFQHMI YTGPVDAFFD FCYGKLPYRS DATA SEQUENCE LEFRHETHDT EQLLPTGTVN YPNDYAYTRV SEFKHITGQR HHQTSVVYEY DATA SEQUENCE PRAEGDPYYP VPRPENAELY KKYEALADAA QDVTFVGRLA TYRYYNMDQV DATA SEQUENCE VAQALATFRR LQGQ 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 27 S HA 0.000 nan 4.470 nan 0.000 0.327 27 S C 0.000 174.581 174.600 -0.031 0.000 1.055 27 S CA 0.000 58.188 58.200 -0.019 0.000 1.107 27 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 28 K N 2.446 122.821 120.400 -0.042 0.000 2.270 28 K HA 0.822 5.142 4.320 0.000 0.000 0.255 28 K C 0.691 177.232 176.600 -0.099 0.000 0.936 28 K CA -0.210 56.036 56.287 -0.068 0.000 0.809 28 K CB 0.900 33.367 32.500 -0.055 0.000 1.131 28 K HN 1.359 nan 8.250 nan 0.000 0.427 29 G N 2.013 110.693 108.800 -0.199 0.000 2.348 29 G HA2 -0.085 3.875 3.960 0.000 0.000 0.199 29 G HA3 -0.085 3.875 3.960 0.000 0.000 0.199 29 G C -1.423 173.161 174.900 -0.527 0.000 1.235 29 G CA -0.907 43.978 45.100 -0.359 0.000 1.264 29 G HN 0.358 nan 8.290 nan 0.000 0.543 30 F N 1.145 121.164 119.950 0.116 0.000 2.546 30 F HA 0.550 5.077 4.527 0.000 0.000 0.320 30 F C 0.808 176.682 175.800 0.124 0.000 1.076 30 F CA -0.639 57.437 58.000 0.127 0.000 0.928 30 F CB 2.166 41.251 39.000 0.142 0.000 1.189 30 F HN 0.335 nan 8.300 nan 0.000 0.465 31 D N 0.454 121.036 120.400 0.304 0.000 2.123 31 D HA -0.095 4.545 4.640 0.000 0.000 0.200 31 D C -0.437 175.842 176.300 -0.035 0.000 0.976 31 D CA 1.840 55.906 54.000 0.110 0.000 0.831 31 D CB -0.027 40.868 40.800 0.159 0.000 0.974 31 D HN 0.312 nan 8.370 nan 0.000 0.469 32 Y N -0.510 119.929 120.300 0.232 0.000 2.425 32 Y HA 0.406 4.956 4.550 0.000 0.000 0.344 32 Y C -0.580 175.320 175.900 0.000 0.000 0.969 32 Y CA -1.299 56.891 58.100 0.148 0.000 1.052 32 Y CB 2.068 40.578 38.460 0.084 0.000 1.215 32 Y HN -0.243 nan 8.280 nan 0.000 0.451 33 L N 5.363 126.571 121.223 -0.025 0.000 2.276 33 L HA 0.618 4.958 4.340 0.000 0.000 0.286 33 L C -1.291 175.442 176.870 -0.229 0.000 1.024 33 L CA -0.460 54.183 54.840 -0.328 0.000 0.826 33 L CB 0.233 41.736 42.059 -0.927 0.000 1.211 33 L HN 0.502 nan 8.230 nan 0.000 0.422 34 I N 5.934 126.392 120.570 -0.187 0.000 2.321 34 I HA 0.332 4.502 4.170 0.000 0.000 0.291 34 I C -0.520 175.476 176.117 -0.201 0.000 0.998 34 I CA -0.903 60.301 61.300 -0.160 0.000 1.227 34 I CB 1.678 39.602 38.000 -0.127 0.000 1.368 34 I HN 0.254 nan 8.210 nan 0.000 0.466 35 V N 5.717 125.494 119.914 -0.227 0.000 2.333 35 V HA 0.715 4.835 4.120 0.000 0.000 0.274 35 V C 0.491 176.415 176.094 -0.284 0.000 1.028 35 V CA -0.264 61.886 62.300 -0.250 0.000 0.851 35 V CB 0.615 32.247 31.823 -0.317 0.000 1.000 35 V HN 1.083 nan 8.190 nan 0.000 0.456 36 G N 4.272 112.934 108.800 -0.230 0.000 3.225 36 G HA2 0.270 4.230 3.960 0.000 0.000 0.686 36 G HA3 0.270 4.230 3.960 0.000 0.000 0.686 36 G C -0.100 174.677 174.900 -0.205 0.000 1.105 36 G CA -0.253 44.707 45.100 -0.234 0.000 0.831 36 G HN 1.438 nan 8.290 nan 0.000 0.578 37 A N 1.737 124.421 122.820 -0.226 0.000 2.610 37 A HA 0.766 5.086 4.320 0.000 0.000 0.286 37 A C 1.521 178.926 177.584 -0.299 0.000 1.306 37 A CA 1.213 53.114 52.037 -0.227 0.000 0.942 37 A CB -0.202 18.655 19.000 -0.238 0.000 1.112 37 A HN 2.125 nan 8.150 nan 0.000 0.527 38 G N -1.065 107.589 108.800 -0.243 0.000 2.485 38 G HA2 0.348 4.308 3.960 0.000 0.000 0.260 38 G HA3 0.348 4.308 3.960 0.000 0.000 0.260 38 G C 0.630 175.526 174.900 -0.007 0.000 1.459 38 G CA -0.321 44.633 45.100 -0.243 0.000 1.060 38 G HN 0.189 nan 8.290 nan 0.000 0.546 39 F N 0.690 120.759 119.950 0.198 0.000 2.134 39 F HA -0.057 4.470 4.527 0.000 0.000 0.299 39 F C 3.062 178.932 175.800 0.117 0.000 1.097 39 F CA 1.663 59.816 58.000 0.256 0.000 1.264 39 F CB -0.127 38.999 39.000 0.211 0.000 1.001 39 F HN 0.322 nan 8.300 nan 0.000 0.479 40 A N 0.068 123.033 122.820 0.242 0.000 1.877 40 A HA -0.088 4.232 4.320 0.000 0.000 0.216 40 A C 2.490 180.101 177.584 0.045 0.000 1.186 40 A CA 1.893 54.004 52.037 0.124 0.000 0.620 40 A CB -1.569 17.481 19.000 0.084 0.000 0.822 40 A HN 0.408 nan 8.150 nan 0.000 0.443 41 G N -1.203 107.595 108.800 -0.003 0.000 2.394 41 G HA2 -0.033 3.927 3.960 0.000 0.000 0.215 41 G HA3 -0.033 3.927 3.960 0.000 0.000 0.215 41 G C 1.790 176.661 174.900 -0.049 0.000 1.165 41 G CA 1.163 46.227 45.100 -0.060 0.000 0.784 41 G HN 0.481 nan 8.290 nan 0.000 0.535 42 S N 0.069 115.766 115.700 -0.005 0.000 2.383 42 S HA -0.070 4.400 4.470 0.000 0.000 0.227 42 S C 2.475 177.050 174.600 -0.043 0.000 1.026 42 S CA 0.934 59.130 58.200 -0.007 0.000 0.981 42 S CB -0.119 63.160 63.200 0.131 0.000 0.818 42 S HN 0.162 nan 8.310 nan 0.000 0.472 43 V N 1.950 121.876 119.914 0.021 0.000 2.307 43 V HA -0.125 3.995 4.120 0.000 0.000 0.245 43 V C 2.167 178.212 176.094 -0.082 0.000 1.045 43 V CA 1.498 63.813 62.300 0.024 0.000 1.024 43 V CB -0.591 31.279 31.823 0.079 0.000 0.651 43 V HN 0.400 nan 8.190 nan 0.000 0.449 44 L N -0.119 121.050 121.223 -0.090 0.000 2.093 44 L HA -0.134 4.206 4.340 0.000 0.000 0.208 44 L C 2.674 179.440 176.870 -0.172 0.000 1.085 44 L CA 1.395 56.150 54.840 -0.141 0.000 0.755 44 L CB -0.688 41.312 42.059 -0.098 0.000 0.904 44 L HN 0.358 nan 8.230 nan 0.000 0.435 45 A N -0.509 122.231 122.820 -0.133 0.000 1.908 45 A HA -0.251 4.069 4.320 0.000 0.000 0.218 45 A C 2.336 179.846 177.584 -0.123 0.000 1.181 45 A CA 1.868 53.830 52.037 -0.124 0.000 0.627 45 A CB -0.462 18.473 19.000 -0.108 0.000 0.818 45 A HN 0.400 nan 8.150 nan 0.000 0.445 46 E N -0.125 119.994 120.200 -0.135 0.000 2.047 46 E HA -0.176 4.174 4.350 0.000 0.000 0.191 46 E C 2.250 178.774 176.600 -0.126 0.000 0.987 46 E CA 0.782 57.112 56.400 -0.117 0.000 0.799 46 E CB -0.240 29.367 29.700 -0.156 0.000 0.752 46 E HN 0.398 nan 8.360 nan 0.000 0.449 47 R N 0.316 120.655 120.500 -0.270 0.000 2.070 47 R HA -0.119 4.221 4.340 0.000 0.000 0.232 47 R C 2.509 178.575 176.300 -0.389 0.000 1.138 47 R CA 0.663 56.393 56.100 -0.616 0.000 0.936 47 R CB -1.185 28.254 30.300 -1.435 0.000 0.839 47 R HN 0.211 nan 8.270 nan 0.000 0.429 48 L N 0.832 121.914 121.223 -0.235 0.000 2.013 48 L HA -0.166 4.174 4.340 0.000 0.000 0.212 48 L C 2.459 179.343 176.870 0.024 0.000 1.073 48 L CA 2.110 56.929 54.840 -0.035 0.000 0.753 48 L CB -1.318 40.617 42.059 -0.208 0.000 0.890 48 L HN 0.215 nan 8.230 nan 0.000 0.432 49 A N -1.218 121.594 122.820 -0.013 0.000 1.969 49 A HA -0.149 4.171 4.320 0.000 0.000 0.218 49 A C 2.342 179.952 177.584 0.043 0.000 1.169 49 A CA 1.631 53.686 52.037 0.029 0.000 0.635 49 A CB -0.656 18.348 19.000 0.007 0.000 0.810 49 A HN 0.558 nan 8.150 nan 0.000 0.445 50 S N -0.171 115.545 115.700 0.027 0.000 2.562 50 S HA -0.000 4.470 4.470 0.000 0.000 0.221 50 S C 1.384 176.032 174.600 0.081 0.000 0.975 50 S CA 0.870 59.098 58.200 0.047 0.000 0.918 50 S CB -0.421 62.801 63.200 0.038 0.000 0.772 50 S HN 0.797 nan 8.310 nan 0.000 0.531 51 S N -0.200 115.567 115.700 0.112 0.000 2.582 51 S HA 0.565 5.036 4.470 0.000 0.000 0.234 51 S C 1.380 176.054 174.600 0.123 0.000 0.961 51 S CA 0.165 58.453 58.200 0.147 0.000 0.953 51 S CB -0.227 63.115 63.200 0.238 0.000 0.800 51 S HN 1.276 nan 8.310 nan 0.000 0.471 52 G N 0.799 109.662 108.800 0.105 0.000 2.175 52 G HA2 -0.211 3.750 3.960 0.000 0.000 0.244 52 G HA3 -0.211 3.750 3.960 0.000 0.000 0.244 52 G C -0.076 174.896 174.900 0.120 0.000 0.982 52 G CA -0.154 45.005 45.100 0.098 0.000 0.641 52 G HN 0.539 nan 8.290 nan 0.000 0.527 53 Q N 0.265 120.155 119.800 0.150 0.000 2.340 53 Q HA 0.473 4.813 4.340 0.000 0.000 0.249 53 Q C 0.489 176.608 176.000 0.200 0.000 0.957 53 Q CA -0.057 55.868 55.803 0.204 0.000 0.882 53 Q CB 0.826 29.739 28.738 0.293 0.000 1.235 53 Q HN 0.501 nan 8.270 nan 0.000 0.439 54 R N 0.616 121.262 120.500 0.243 0.000 2.221 54 R HA 0.441 4.781 4.340 0.000 0.000 0.327 54 R C -0.671 175.856 176.300 0.379 0.000 1.033 54 R CA -0.329 55.950 56.100 0.299 0.000 0.887 54 R CB 0.918 31.399 30.300 0.301 0.000 1.057 54 R HN 0.251 nan 8.270 nan 0.000 0.455 55 V N 5.000 125.058 119.914 0.240 0.000 2.495 55 V HA 0.326 4.446 4.120 0.000 0.000 0.298 55 V C -0.834 175.093 176.094 -0.278 0.000 1.031 55 V CA -0.920 61.413 62.300 0.054 0.000 0.871 55 V CB 1.810 33.640 31.823 0.012 0.000 0.988 55 V HN 0.478 nan 8.190 nan 0.000 0.432 56 L N 6.601 127.444 121.223 -0.634 0.000 2.298 56 L HA 0.662 5.002 4.340 0.000 0.000 0.284 56 L C -0.698 175.922 176.870 -0.417 0.000 1.013 56 L CA 0.061 54.401 54.840 -0.834 0.000 0.824 56 L CB 1.105 42.271 42.059 -1.488 0.000 1.221 56 L HN 0.675 nan 8.230 nan 0.000 0.418 57 I N 5.663 126.061 120.570 -0.288 0.000 2.378 57 I HA 0.613 4.783 4.170 0.000 0.000 0.291 57 I C -1.352 174.652 176.117 -0.189 0.000 0.992 57 I CA -0.601 60.572 61.300 -0.211 0.000 1.154 57 I CB 1.690 39.591 38.000 -0.164 0.000 1.315 57 I HN 0.525 nan 8.210 nan 0.000 0.448 58 V N 7.436 127.245 119.914 -0.174 0.000 2.823 58 V HA 0.633 4.754 4.120 0.000 0.000 0.312 58 V C -1.473 174.538 176.094 -0.138 0.000 1.072 58 V CA -0.224 61.993 62.300 -0.139 0.000 0.937 58 V CB 2.046 33.804 31.823 -0.107 0.000 1.013 58 V HN 0.821 nan 8.190 nan 0.000 0.430 59 D N 3.776 124.092 120.400 -0.141 0.000 2.857 59 D HA 0.342 4.982 4.640 0.000 0.000 0.227 59 D C 0.651 176.863 176.300 -0.147 0.000 1.192 59 D CA -0.528 53.371 54.000 -0.168 0.000 0.857 59 D CB 2.437 43.092 40.800 -0.242 0.000 1.645 59 D HN 0.724 nan 8.370 nan 0.000 0.482 60 R N 2.170 122.594 120.500 -0.127 0.000 2.236 60 R HA 0.115 4.455 4.340 0.000 0.000 0.208 60 R C 0.354 176.569 176.300 -0.142 0.000 1.036 60 R CA 0.138 56.180 56.100 -0.097 0.000 1.001 60 R CB 0.278 30.546 30.300 -0.053 0.000 0.896 60 R HN 0.135 nan 8.270 nan 0.000 0.464 61 R N 1.648 122.003 120.500 -0.241 0.000 2.560 61 R HA 0.146 4.486 4.340 0.000 0.000 0.270 61 R C -1.820 174.280 176.300 -0.333 0.000 1.074 61 R CA -1.819 54.077 56.100 -0.340 0.000 1.140 61 R CB 0.503 30.410 30.300 -0.655 0.000 1.073 61 R HN 0.046 nan 8.270 nan 0.000 0.527 62 P HA 0.016 nan 4.420 nan 0.000 0.255 62 P C -1.247 175.965 177.300 -0.147 0.000 1.357 62 P CA 0.525 63.539 63.100 -0.144 0.000 0.839 62 P CB -0.053 31.619 31.700 -0.046 0.000 1.356 63 H N -1.593 117.311 119.070 -0.277 0.000 3.014 63 H HA 0.561 5.117 4.556 0.000 0.000 0.337 63 H C -0.100 175.015 175.328 -0.355 0.000 1.320 63 H CA -1.334 54.485 56.048 -0.381 0.000 1.128 63 H CB 0.256 29.522 29.762 -0.827 0.000 1.862 63 H HN -0.154 nan 8.280 nan 0.000 0.536 64 I N -1.575 118.915 120.570 -0.133 0.000 3.078 64 I HA 0.703 4.874 4.170 0.000 0.000 0.318 64 I C 1.047 177.009 176.117 -0.258 0.000 1.016 64 I CA -0.214 60.955 61.300 -0.218 0.000 1.130 64 I CB 1.081 38.982 38.000 -0.165 0.000 1.397 64 I HN 1.123 nan 8.210 nan 0.000 0.570 65 G N 0.860 109.219 108.800 -0.735 0.000 2.232 65 G HA2 -0.018 3.942 3.960 0.000 0.000 0.226 65 G HA3 -0.018 3.942 3.960 0.000 0.000 0.226 65 G C 0.947 175.376 174.900 -0.785 0.000 0.996 65 G CA 0.181 44.475 45.100 -1.343 0.000 0.626 65 G HN 2.148 nan 8.290 nan 0.000 0.509 66 G N 0.817 109.372 108.800 -0.409 0.000 2.583 66 G HA2 -0.343 3.617 3.960 0.000 0.000 0.292 66 G HA3 -0.343 3.617 3.960 0.000 0.000 0.292 66 G C 0.834 175.605 174.900 -0.215 0.000 1.203 66 G CA 0.957 45.886 45.100 -0.285 0.000 0.987 66 G HN 1.142 nan 8.290 nan 0.000 0.554 67 N N 1.085 119.645 118.700 -0.233 0.000 2.309 67 N HA 0.094 4.834 4.740 0.000 0.000 0.182 67 N C 2.363 177.624 175.510 -0.416 0.000 1.018 67 N CA 1.877 54.779 53.050 -0.247 0.000 0.876 67 N CB -0.551 37.914 38.487 -0.037 0.000 0.972 67 N HN 0.952 nan 8.380 nan 0.000 0.434 68 A N -0.216 122.305 122.820 -0.499 0.000 2.167 68 A HA -0.064 4.256 4.320 0.000 0.000 0.214 68 A C 0.501 177.797 177.584 -0.480 0.000 1.151 68 A CA -0.255 51.318 52.037 -0.773 0.000 0.735 68 A CB -0.699 18.063 19.000 -0.396 0.000 0.802 68 A HN 0.335 nan 8.150 nan 0.000 0.467 69 Y N 2.724 122.802 120.300 -0.370 0.000 2.895 69 Y HA 0.168 4.718 4.550 0.000 0.000 0.334 69 Y C -0.083 175.683 175.900 -0.223 0.000 1.261 69 Y CA 0.028 57.969 58.100 -0.265 0.000 1.560 69 Y CB 0.171 38.467 38.460 -0.274 0.000 1.253 69 Y HN 0.542 nan 8.280 nan 0.000 0.582 70 D N 4.490 124.456 120.400 -0.724 0.000 2.477 70 D HA 0.613 5.253 4.640 0.000 0.000 0.234 70 D C -1.063 174.702 176.300 -0.890 0.000 1.048 70 D CA -0.557 53.075 54.000 -0.613 0.000 0.959 70 D CB 1.168 41.927 40.800 -0.068 0.000 1.408 70 D HN 0.736 nan 8.370 nan 0.000 0.496 71 C N -1.899 117.017 119.300 -0.640 0.000 3.292 71 C HA 0.637 5.097 4.460 0.000 0.000 0.338 71 C C -1.419 173.354 174.990 -0.361 0.000 1.323 71 C CA -1.176 57.576 59.018 -0.444 0.000 1.232 71 C CB -0.202 27.283 27.740 -0.426 0.000 1.517 71 C HN 0.636 nan 8.230 nan 0.000 0.470 72 Y N 2.404 122.569 120.300 -0.224 0.000 2.335 72 Y HA 0.430 4.980 4.550 0.000 0.000 0.331 72 Y C 1.144 176.939 175.900 -0.176 0.000 1.094 72 Y CA 0.685 58.676 58.100 -0.181 0.000 1.253 72 Y CB 0.783 39.174 38.460 -0.116 0.000 1.203 72 Y HN 0.864 nan 8.280 nan 0.000 0.508 73 D N 0.363 120.705 120.400 -0.096 0.000 2.478 73 D HA 0.008 4.648 4.640 0.000 0.000 0.269 73 D C 0.389 176.666 176.300 -0.039 0.000 1.232 73 D CA -0.344 53.590 54.000 -0.111 0.000 1.059 73 D CB 0.445 41.139 40.800 -0.176 0.000 1.104 73 D HN 0.420 nan 8.370 nan 0.000 0.566 74 D N -0.578 119.795 120.400 -0.045 0.000 2.158 74 D HA -0.123 4.517 4.640 0.000 0.000 0.197 74 D C 1.680 177.986 176.300 0.010 0.000 0.995 74 D CA 2.154 56.146 54.000 -0.015 0.000 0.846 74 D CB -0.488 40.301 40.800 -0.018 0.000 0.941 74 D HN 0.548 nan 8.370 nan 0.000 0.456 75 A N -0.691 122.124 122.820 -0.008 0.000 2.208 75 A HA 0.403 4.723 4.320 0.000 0.000 0.209 75 A C 1.743 179.392 177.584 0.108 0.000 1.161 75 A CA 1.117 53.168 52.037 0.023 0.000 0.782 75 A CB -0.115 18.850 19.000 -0.058 0.000 0.816 75 A HN 0.270 nan 8.150 nan 0.000 0.477 76 G N -1.554 107.302 108.800 0.093 0.000 2.132 76 G HA2 -0.157 3.803 3.960 0.000 0.000 0.228 76 G HA3 -0.157 3.803 3.960 0.000 0.000 0.228 76 G C -0.001 175.010 174.900 0.186 0.000 1.000 76 G CA 0.068 45.306 45.100 0.230 0.000 0.693 76 G HN 0.778 nan 8.290 nan 0.000 0.515 77 V N 1.367 121.202 119.914 -0.131 0.000 2.407 77 V HA 0.572 4.692 4.120 0.000 0.000 0.278 77 V C 0.791 176.641 176.094 -0.407 0.000 1.037 77 V CA -0.912 61.204 62.300 -0.307 0.000 0.900 77 V CB 1.589 33.172 31.823 -0.401 0.000 0.983 77 V HN 0.442 nan 8.190 nan 0.000 0.459 78 L N 7.992 128.843 121.223 -0.621 0.000 2.477 78 L HA 0.391 4.731 4.340 0.000 0.000 0.272 78 L C -0.197 176.265 176.870 -0.679 0.000 1.157 78 L CA 0.771 55.084 54.840 -0.878 0.000 0.889 78 L CB -0.231 41.331 42.059 -0.829 0.000 1.158 78 L HN 0.656 nan 8.230 nan 0.000 0.473 79 I N 1.055 121.154 120.570 -0.784 0.000 3.042 79 I HA 0.529 4.699 4.170 0.000 0.000 0.310 79 I C -1.103 174.386 176.117 -1.047 0.000 1.117 79 I CA -0.866 59.687 61.300 -1.246 0.000 1.003 79 I CB 2.161 39.589 38.000 -0.954 0.000 1.228 79 I HN 0.591 nan 8.210 nan 0.000 0.443 80 H N 2.772 121.060 119.070 -1.305 0.000 2.581 80 H HA 0.326 4.882 4.556 0.000 0.000 0.308 80 H C -2.125 172.945 175.328 -0.429 0.000 1.040 80 H CA -1.893 53.806 56.048 -0.582 0.000 1.231 80 H CB 1.271 30.947 29.762 -0.144 0.000 1.396 80 H HN 0.440 nan 8.280 nan 0.000 0.467 81 P HA -0.178 nan 4.420 nan 0.000 0.219 81 P C -0.157 176.678 177.300 -0.774 0.000 1.146 81 P CA 1.355 64.096 63.100 -0.598 0.000 0.808 81 P CB 0.141 31.347 31.700 -0.824 0.000 0.779 82 Y N -0.835 119.218 120.300 -0.411 0.000 2.801 82 Y HA 0.523 5.073 4.550 0.000 0.000 0.318 82 Y C 1.282 176.725 175.900 -0.762 0.000 1.073 82 Y CA -0.338 57.242 58.100 -0.866 0.000 1.360 82 Y CB -0.153 38.113 38.460 -0.323 0.000 1.220 82 Y HN -0.088 nan 8.280 nan 0.000 0.536 83 G N 1.576 110.093 108.800 -0.471 0.000 2.712 83 G HA2 -0.174 3.786 3.960 0.000 0.000 0.686 83 G HA3 -0.174 3.786 3.960 0.000 0.000 0.686 83 G C -3.010 172.137 174.900 0.412 0.000 1.321 83 G CA -1.507 43.663 45.100 0.117 0.000 0.813 83 G HN 0.042 nan 8.290 nan 0.000 0.599 84 P HA 0.174 nan 4.420 nan 0.000 0.263 84 P C -0.591 176.895 177.300 0.310 0.000 1.195 84 P CA 0.533 63.962 63.100 0.549 0.000 0.762 84 P CB 0.275 32.108 31.700 0.220 0.000 0.799 85 H N 2.965 122.231 119.070 0.327 0.000 2.718 85 H HA 0.414 4.970 4.556 0.000 0.000 0.295 85 H C -0.089 175.428 175.328 0.316 0.000 1.051 85 H CA -0.437 55.685 56.048 0.122 0.000 1.260 85 H CB 0.086 29.694 29.762 -0.256 0.000 1.403 85 H HN 0.248 nan 8.280 nan 0.000 0.488 86 I N 3.689 124.466 120.570 0.344 0.000 2.304 86 I HA 0.084 4.254 4.170 0.000 0.000 0.291 86 I C -0.139 176.202 176.117 0.373 0.000 1.018 86 I CA -0.405 61.139 61.300 0.406 0.000 1.260 86 I CB 0.105 38.290 38.000 0.308 0.000 1.390 86 I HN 0.411 nan 8.210 nan 0.000 0.475 87 F N 7.843 127.998 119.950 0.343 0.000 2.443 87 F HA 0.453 4.981 4.527 0.000 0.000 0.353 87 F C 0.214 176.054 175.800 0.066 0.000 1.101 87 F CA 0.240 58.348 58.000 0.179 0.000 1.226 87 F CB 0.130 39.350 39.000 0.368 0.000 1.140 87 F HN 0.677 nan 8.300 nan 0.000 0.557 88 H N 1.179 119.642 119.070 -1.012 0.000 3.064 88 H HA 0.628 5.184 4.556 0.000 0.000 0.352 88 H C -1.333 173.468 175.328 -0.877 0.000 1.260 88 H CA -1.040 54.525 56.048 -0.805 0.000 1.160 88 H CB 1.726 31.051 29.762 -0.728 0.000 1.879 88 H HN 0.601 nan 8.280 nan 0.000 0.544 89 T N 0.825 115.154 114.554 -0.374 0.000 2.977 89 T HA 0.229 4.579 4.350 0.000 0.000 0.345 89 T C -0.632 174.078 174.700 0.016 0.000 1.562 89 T CA -0.763 61.201 62.100 -0.226 0.000 1.090 89 T CB 1.101 69.809 68.868 -0.267 0.000 1.383 89 T HN 0.751 nan 8.240 nan 0.000 0.484 90 N N 1.266 119.985 118.700 0.031 0.000 2.325 90 N HA 0.089 4.829 4.740 0.000 0.000 0.182 90 N C 0.459 176.071 175.510 0.169 0.000 1.088 90 N CA 0.110 53.211 53.050 0.085 0.000 0.879 90 N CB 0.659 39.156 38.487 0.015 0.000 0.983 90 N HN 0.509 nan 8.380 nan 0.000 0.471 91 S N 1.240 117.001 115.700 0.102 0.000 2.422 91 S HA 0.109 4.579 4.470 0.000 0.000 0.283 91 S C 1.260 175.866 174.600 0.010 0.000 1.163 91 S CA -0.494 57.746 58.200 0.068 0.000 1.054 91 S CB 0.928 64.141 63.200 0.022 0.000 0.967 91 S HN 0.123 nan 8.310 nan 0.000 0.499 92 K N 3.708 124.134 120.400 0.044 0.000 2.147 92 K HA -0.137 4.184 4.320 0.000 0.000 0.205 92 K C 0.714 177.277 176.600 -0.061 0.000 1.049 92 K CA 1.718 57.932 56.287 -0.122 0.000 0.936 92 K CB -0.093 32.462 32.500 0.092 0.000 0.722 92 K HN 0.643 nan 8.250 nan 0.000 0.446 93 D N 0.366 120.774 120.400 0.013 0.000 2.097 93 D HA -0.139 4.501 4.640 0.000 0.000 0.195 93 D C 2.002 178.350 176.300 0.081 0.000 0.989 93 D CA 1.025 55.051 54.000 0.043 0.000 0.827 93 D CB -0.299 40.524 40.800 0.039 0.000 0.966 93 D HN 0.010 nan 8.370 nan 0.000 0.456 94 V N 0.864 120.828 119.914 0.082 0.000 2.287 94 V HA -0.251 3.869 4.120 0.000 0.000 0.248 94 V C 2.216 178.445 176.094 0.226 0.000 1.053 94 V CA 1.432 63.828 62.300 0.160 0.000 1.027 94 V CB -0.586 31.322 31.823 0.141 0.000 0.646 94 V HN 0.116 nan 8.190 nan 0.000 0.447 95 F N 0.774 120.691 119.950 -0.055 0.000 2.134 95 F HA -0.186 4.341 4.527 0.000 0.000 0.299 95 F C 2.482 178.254 175.800 -0.047 0.000 1.097 95 F CA 2.051 59.966 58.000 -0.142 0.000 1.264 95 F CB -0.027 38.596 39.000 -0.629 0.000 1.001 95 F HN 0.184 nan 8.300 nan 0.000 0.479 96 E N -1.099 119.087 120.200 -0.024 0.000 2.150 96 E HA -0.264 4.086 4.350 0.000 0.000 0.193 96 E C 1.866 178.434 176.600 -0.054 0.000 0.985 96 E CA 1.295 57.662 56.400 -0.055 0.000 0.814 96 E CB -0.422 29.284 29.700 0.010 0.000 0.752 96 E HN 0.604 nan 8.360 nan 0.000 0.466 97 Y N 1.087 121.346 120.300 -0.068 0.000 2.114 97 Y HA -0.214 4.336 4.550 0.000 0.000 0.284 97 Y C 1.911 177.780 175.900 -0.051 0.000 1.143 97 Y CA 1.117 59.191 58.100 -0.044 0.000 1.135 97 Y CB -0.182 38.302 38.460 0.040 0.000 0.980 97 Y HN -0.020 nan 8.280 nan 0.000 0.499 98 L N -0.036 121.151 121.223 -0.061 0.000 2.275 98 L HA -0.145 4.195 4.340 0.000 0.000 0.215 98 L C 2.371 179.094 176.870 -0.244 0.000 1.119 98 L CA 1.573 56.363 54.840 -0.084 0.000 0.790 98 L CB -1.247 40.865 42.059 0.087 0.000 0.919 98 L HN 0.202 nan 8.230 nan 0.000 0.443 99 S N -0.839 114.698 115.700 -0.272 0.000 2.474 99 S HA -0.090 4.380 4.470 0.000 0.000 0.235 99 S C 1.874 176.205 174.600 -0.448 0.000 0.997 99 S CA 0.553 58.589 58.200 -0.273 0.000 0.949 99 S CB -0.163 62.930 63.200 -0.178 0.000 0.766 99 S HN 0.466 nan 8.310 nan 0.000 0.517 100 R N -0.005 120.063 120.500 -0.721 0.000 2.235 100 R HA 0.072 4.412 4.340 0.000 0.000 0.213 100 R C 0.639 176.339 176.300 -1.001 0.000 1.059 100 R CA 0.933 56.467 56.100 -0.943 0.000 0.997 100 R CB -0.192 29.323 30.300 -1.308 0.000 0.884 100 R HN 0.458 nan 8.270 nan 0.000 0.462 101 F N -1.383 118.339 119.950 -0.380 0.000 2.706 101 F HA 0.288 4.815 4.527 0.000 0.000 0.313 101 F C 0.552 176.116 175.800 -0.393 0.000 1.096 101 F CA -0.399 57.384 58.000 -0.362 0.000 1.219 101 F CB 1.195 39.956 39.000 -0.399 0.000 1.051 101 F HN -0.225 nan 8.300 nan 0.000 0.568 102 T N -0.238 114.079 114.554 -0.395 0.000 2.830 102 T HA 0.300 4.650 4.350 0.000 0.000 0.322 102 T C -1.222 173.049 174.700 -0.715 0.000 1.501 102 T CA -0.554 61.220 62.100 -0.543 0.000 1.036 102 T CB 1.588 70.005 68.868 -0.752 0.000 1.379 102 T HN 0.050 nan 8.240 nan 0.000 0.493 103 E N 0.870 120.712 120.200 -0.597 0.000 2.267 103 E HA 0.557 4.907 4.350 0.000 0.000 0.258 103 E C -1.100 175.081 176.600 -0.698 0.000 1.074 103 E CA -0.689 55.395 56.400 -0.525 0.000 0.915 103 E CB 1.204 30.763 29.700 -0.235 0.000 1.186 103 E HN 0.499 nan 8.360 nan 0.000 0.439 104 W N 0.589 121.845 121.300 -0.074 0.000 2.736 104 W HA 0.388 5.048 4.660 0.000 0.000 0.335 104 W C -0.147 176.379 176.519 0.011 0.000 1.059 104 W CA -0.788 56.553 57.345 -0.006 0.000 1.226 104 W CB 1.187 30.731 29.460 0.140 0.000 1.416 104 W HN 0.129 nan 8.180 nan 0.000 0.505 105 R N 3.813 124.479 120.500 0.277 0.000 2.215 105 R HA 0.366 4.706 4.340 0.000 0.000 0.337 105 R C -2.512 173.967 176.300 0.297 0.000 1.010 105 R CA -1.725 54.497 56.100 0.203 0.000 0.871 105 R CB 0.756 31.113 30.300 0.095 0.000 1.134 105 R HN 0.113 nan 8.270 nan 0.000 0.477 106 P HA -0.056 nan 4.420 nan 0.000 0.264 106 P C -1.629 175.868 177.300 0.328 0.000 1.193 106 P CA 0.462 63.714 63.100 0.254 0.000 0.763 106 P CB 0.135 31.938 31.700 0.172 0.000 0.810 107 Y N 1.687 122.083 120.300 0.160 0.000 2.376 107 Y HA 0.251 4.801 4.550 0.000 0.000 0.321 107 Y C -1.459 174.555 175.900 0.189 0.000 1.189 107 Y CA -0.527 57.679 58.100 0.177 0.000 1.069 107 Y CB 1.569 40.158 38.460 0.216 0.000 1.292 107 Y HN 0.301 nan 8.280 nan 0.000 0.430 108 Q N 5.180 124.733 119.800 -0.411 0.000 2.394 108 Q HA 0.214 4.554 4.340 0.000 0.000 0.259 108 Q C -1.190 174.464 176.000 -0.575 0.000 1.021 108 Q CA -0.970 54.627 55.803 -0.342 0.000 0.805 108 Q CB 1.255 29.908 28.738 -0.143 0.000 1.226 108 Q HN 0.672 nan 8.270 nan 0.000 0.476 109 H N 2.295 121.036 119.070 -0.549 0.000 2.848 109 H HA 0.188 4.744 4.556 0.000 0.000 0.341 109 H C -0.765 174.456 175.328 -0.179 0.000 1.060 109 H CA 0.677 56.514 56.048 -0.352 0.000 1.444 109 H CB 0.495 30.339 29.762 0.136 0.000 1.446 109 H HN 0.399 nan 8.280 nan 0.000 0.583 110 R N 3.040 123.190 120.500 -0.583 0.000 2.561 110 R HA 0.524 4.864 4.340 0.000 0.000 0.297 110 R C -1.451 174.497 176.300 -0.586 0.000 0.969 110 R CA -0.852 54.980 56.100 -0.446 0.000 0.879 110 R CB 1.844 31.993 30.300 -0.252 0.000 1.178 110 R HN 0.378 nan 8.270 nan 0.000 0.445 111 V N 4.620 124.291 119.914 -0.406 0.000 2.540 111 V HA 0.456 4.576 4.120 0.000 0.000 0.302 111 V C -0.874 175.098 176.094 -0.203 0.000 1.035 111 V CA -0.923 61.162 62.300 -0.359 0.000 0.873 111 V CB 1.797 33.363 31.823 -0.429 0.000 0.992 111 V HN 0.459 nan 8.190 nan 0.000 0.428 112 L N 3.397 124.500 121.223 -0.200 0.000 2.334 112 L HA 0.890 5.230 4.340 0.000 0.000 0.272 112 L C 0.330 177.104 176.870 -0.160 0.000 1.020 112 L CA -0.404 54.346 54.840 -0.150 0.000 0.812 112 L CB 1.634 43.603 42.059 -0.149 0.000 1.264 112 L HN 0.825 nan 8.230 nan 0.000 0.439 113 A N 1.016 123.772 122.820 -0.108 0.000 2.343 113 A HA 0.607 4.927 4.320 0.000 0.000 0.316 113 A C -0.381 177.101 177.584 -0.170 0.000 1.104 113 A CA -0.446 51.514 52.037 -0.129 0.000 0.768 113 A CB 1.201 20.210 19.000 0.015 0.000 1.213 113 A HN 0.567 nan 8.150 nan 0.000 0.456 114 S N 1.739 117.266 115.700 -0.288 0.000 2.405 114 S HA 0.510 4.980 4.470 0.000 0.000 0.291 114 S C -0.634 173.869 174.600 -0.161 0.000 1.137 114 S CA -0.206 57.865 58.200 -0.216 0.000 1.061 114 S CB -0.625 62.414 63.200 -0.268 0.000 1.001 114 S HN 0.777 nan 8.310 nan 0.000 0.507 115 V N 4.931 124.743 119.914 -0.170 0.000 2.668 115 V HA 0.369 4.489 4.120 0.000 0.000 0.304 115 V C -0.439 175.560 176.094 -0.158 0.000 1.071 115 V CA -0.916 61.237 62.300 -0.245 0.000 0.894 115 V CB 1.803 33.317 31.823 -0.515 0.000 1.008 115 V HN 0.828 nan 8.190 nan 0.000 0.425 116 D N 3.534 123.859 120.400 -0.125 0.000 2.811 116 D HA -0.177 4.463 4.640 0.000 0.000 0.231 116 D C 1.345 177.617 176.300 -0.047 0.000 1.157 116 D CA 2.237 56.191 54.000 -0.077 0.000 0.716 116 D CB -1.111 39.642 40.800 -0.078 0.000 1.077 116 D HN 1.630 nan 8.370 nan 0.000 0.428 117 G N -0.937 107.843 108.800 -0.033 0.000 2.148 117 G HA2 -0.349 3.611 3.960 0.000 0.000 0.254 117 G HA3 -0.349 3.611 3.960 0.000 0.000 0.254 117 G C 0.195 175.089 174.900 -0.010 0.000 0.981 117 G CA 0.814 45.910 45.100 -0.007 0.000 0.670 117 G HN 0.548 nan 8.290 nan 0.000 0.528 118 Q N -1.153 118.629 119.800 -0.031 0.000 2.359 118 Q HA 0.775 5.115 4.340 0.000 0.000 0.275 118 Q C -0.214 175.759 176.000 -0.043 0.000 1.082 118 Q CA -0.982 54.802 55.803 -0.031 0.000 0.849 118 Q CB 1.955 30.672 28.738 -0.034 0.000 1.377 118 Q HN 0.213 nan 8.270 nan 0.000 0.452 119 L N 2.510 123.709 121.223 -0.041 0.000 2.313 119 L HA 0.358 4.698 4.340 0.000 0.000 0.273 119 L C -1.317 175.527 176.870 -0.043 0.000 1.028 119 L CA -0.549 54.256 54.840 -0.059 0.000 0.871 119 L CB 0.473 42.492 42.059 -0.065 0.000 1.242 119 L HN 0.284 nan 8.230 nan 0.000 0.434 120 L N 5.137 126.350 121.223 -0.016 0.000 2.334 120 L HA 0.636 4.976 4.340 0.000 0.000 0.272 120 L C -2.174 174.700 176.870 0.007 0.000 1.020 120 L CA -2.342 52.509 54.840 0.019 0.000 0.812 120 L CB 1.107 43.231 42.059 0.108 0.000 1.264 120 L HN 0.204 nan 8.230 nan 0.000 0.439 121 P HA 0.289 nan 4.420 nan 0.000 0.271 121 P C -0.985 176.269 177.300 -0.078 0.000 1.216 121 P CA -0.028 63.033 63.100 -0.064 0.000 0.771 121 P CB 0.720 32.372 31.700 -0.080 0.000 0.864 122 I N 4.932 125.457 120.570 -0.075 0.000 2.498 122 I HA 0.502 4.672 4.170 0.000 0.000 0.290 122 I C -2.676 173.380 176.117 -0.102 0.000 1.032 122 I CA -3.375 57.861 61.300 -0.106 0.000 1.073 122 I CB 1.955 39.918 38.000 -0.063 0.000 1.251 122 I HN 0.190 nan 8.210 nan 0.000 0.426 123 P HA 0.152 nan 4.420 nan 0.000 0.268 123 P C -0.558 176.620 177.300 -0.202 0.000 1.208 123 P CA 0.078 63.043 63.100 -0.225 0.000 0.777 123 P CB 0.327 31.875 31.700 -0.254 0.000 0.875 124 I N 2.464 122.899 120.570 -0.226 0.000 2.668 124 I HA -0.013 4.157 4.170 0.000 0.000 0.285 124 I C 1.067 177.122 176.117 -0.104 0.000 1.168 124 I CA 0.596 61.743 61.300 -0.254 0.000 1.424 124 I CB -0.273 37.548 38.000 -0.298 0.000 1.377 124 I HN 0.519 nan 8.210 nan 0.000 0.560 125 N N 6.024 124.684 118.700 -0.066 0.000 3.229 125 N HA 0.273 5.013 4.740 0.000 0.000 0.315 125 N C 0.372 175.885 175.510 0.005 0.000 1.520 125 N CA -0.920 52.124 53.050 -0.010 0.000 0.769 125 N CB 0.667 39.118 38.487 -0.059 0.000 1.766 125 N HN 0.429 nan 8.380 nan 0.000 0.618 126 L N -0.257 120.950 121.223 -0.026 0.000 2.013 126 L HA -0.181 4.159 4.340 0.000 0.000 0.212 126 L C 0.717 177.540 176.870 -0.078 0.000 1.073 126 L CA 2.119 56.915 54.840 -0.072 0.000 0.753 126 L CB -0.368 41.632 42.059 -0.097 0.000 0.890 126 L HN 0.532 nan 8.230 nan 0.000 0.432 127 D N -1.078 119.281 120.400 -0.069 0.000 2.219 127 D HA -0.129 4.511 4.640 0.000 0.000 0.205 127 D C 2.004 178.268 176.300 -0.061 0.000 0.970 127 D CA 1.448 55.408 54.000 -0.065 0.000 0.851 127 D CB 0.043 40.807 40.800 -0.061 0.000 0.943 127 D HN 0.383 nan 8.370 nan 0.000 0.488 128 T N 0.658 115.176 114.554 -0.061 0.000 2.643 128 T HA -0.099 4.251 4.350 0.000 0.000 0.264 128 T C 2.320 176.984 174.700 -0.059 0.000 1.045 128 T CA 0.898 62.962 62.100 -0.059 0.000 1.155 128 T CB -0.420 68.376 68.868 -0.121 0.000 0.863 128 T HN -0.038 nan 8.240 nan 0.000 0.420 129 V N 2.487 122.372 119.914 -0.048 0.000 2.332 129 V HA -0.197 3.923 4.120 0.000 0.000 0.248 129 V C 2.513 178.552 176.094 -0.092 0.000 1.055 129 V CA 1.608 63.877 62.300 -0.053 0.000 1.038 129 V CB -0.696 31.082 31.823 -0.074 0.000 0.651 129 V HN 0.413 nan 8.190 nan 0.000 0.450 130 N N 0.274 118.914 118.700 -0.100 0.000 2.084 130 N HA -0.129 4.611 4.740 0.000 0.000 0.190 130 N C 2.007 177.484 175.510 -0.056 0.000 1.030 130 N CA 1.492 54.492 53.050 -0.083 0.000 0.849 130 N CB -0.339 38.097 38.487 -0.085 0.000 1.012 130 N HN 0.464 nan 8.380 nan 0.000 0.423 131 R N 0.088 120.552 120.500 -0.061 0.000 2.092 131 R HA -0.030 4.310 4.340 0.000 0.000 0.231 131 R C 2.042 178.302 176.300 -0.066 0.000 1.119 131 R CA 0.541 56.612 56.100 -0.049 0.000 0.970 131 R CB -0.395 29.880 30.300 -0.041 0.000 0.864 131 R HN 0.136 nan 8.270 nan 0.000 0.440 132 L N -0.380 120.766 121.223 -0.128 0.000 2.017 132 L HA -0.158 4.182 4.340 0.000 0.000 0.208 132 L C 1.280 178.014 176.870 -0.227 0.000 1.073 132 L CA 1.835 56.532 54.840 -0.238 0.000 0.745 132 L CB -0.188 41.618 42.059 -0.422 0.000 0.894 132 L HN 0.095 nan 8.230 nan 0.000 0.432 133 Y N -0.356 119.947 120.300 0.005 0.000 2.449 133 Y HA 0.452 5.002 4.550 0.000 0.000 0.254 133 Y C 1.727 177.611 175.900 -0.027 0.000 1.140 133 Y CA -0.226 57.870 58.100 -0.007 0.000 1.272 133 Y CB -0.226 38.214 38.460 -0.033 0.000 1.114 133 Y HN 0.219 nan 8.280 nan 0.000 0.525 134 G N 0.928 109.777 108.800 0.081 0.000 2.182 134 G HA2 -0.262 3.698 3.960 0.000 0.000 0.248 134 G HA3 -0.262 3.698 3.960 0.000 0.000 0.248 134 G C -0.033 174.877 174.900 0.017 0.000 1.042 134 G CA 0.187 45.309 45.100 0.037 0.000 0.775 134 G HN 0.260 nan 8.290 nan 0.000 0.501 135 L N -0.870 120.353 121.223 -0.001 0.000 2.448 135 L HA 0.543 4.883 4.340 0.000 0.000 0.258 135 L C 0.989 177.824 176.870 -0.059 0.000 1.104 135 L CA -0.970 53.841 54.840 -0.049 0.000 0.800 135 L CB 0.677 42.663 42.059 -0.121 0.000 1.241 135 L HN 0.053 nan 8.230 nan 0.000 0.472 136 N N 0.942 119.601 118.700 -0.068 0.000 2.571 136 N HA 0.288 5.028 4.740 0.000 0.000 0.298 136 N C -0.881 174.589 175.510 -0.067 0.000 1.671 136 N CA -0.097 52.918 53.050 -0.058 0.000 0.900 136 N CB 0.654 39.120 38.487 -0.036 0.000 1.365 136 N HN 0.377 nan 8.380 nan 0.000 0.493 137 L N 1.258 122.418 121.223 -0.106 0.000 2.426 137 L HA 0.173 4.513 4.340 0.000 0.000 0.271 137 L C 1.577 178.395 176.870 -0.087 0.000 1.169 137 L CA 0.067 54.842 54.840 -0.108 0.000 0.836 137 L CB 0.355 42.299 42.059 -0.191 0.000 1.112 137 L HN 0.132 nan 8.230 nan 0.000 0.465 138 T N -1.346 113.181 114.554 -0.045 0.000 2.824 138 T HA 0.135 4.485 4.350 0.000 0.000 0.277 138 T C 1.195 175.816 174.700 -0.132 0.000 0.975 138 T CA -0.523 61.549 62.100 -0.046 0.000 0.966 138 T CB 1.385 70.305 68.868 0.086 0.000 1.054 138 T HN 0.535 nan 8.240 nan 0.000 0.533 139 S N 0.130 115.658 115.700 -0.286 0.000 2.370 139 S HA -0.050 4.420 4.470 0.000 0.000 0.226 139 S C 1.549 175.949 174.600 -0.333 0.000 1.033 139 S CA 1.372 59.340 58.200 -0.386 0.000 1.011 139 S CB -0.791 62.061 63.200 -0.580 0.000 0.852 139 S HN 0.666 nan 8.310 nan 0.000 0.457 140 F N 1.746 121.679 119.950 -0.028 0.000 2.171 140 F HA -0.092 4.435 4.527 0.000 0.000 0.300 140 F C 2.589 178.375 175.800 -0.024 0.000 1.090 140 F CA 0.820 58.808 58.000 -0.019 0.000 1.293 140 F CB -0.765 38.225 39.000 -0.017 0.000 1.013 140 F HN 0.223 nan 8.300 nan 0.000 0.486 141 Q N -0.237 119.634 119.800 0.119 0.000 2.062 141 Q HA -0.106 4.234 4.340 0.000 0.000 0.196 141 Q C 2.485 178.478 176.000 -0.011 0.000 0.967 141 Q CA 1.280 57.114 55.803 0.053 0.000 0.832 141 Q CB -0.720 28.033 28.738 0.025 0.000 0.899 141 Q HN 0.309 nan 8.270 nan 0.000 0.442 142 V N 1.460 121.308 119.914 -0.110 0.000 2.568 142 V HA -0.295 3.825 4.120 0.000 0.000 0.253 142 V C 2.073 178.001 176.094 -0.277 0.000 1.072 142 V CA 2.111 64.252 62.300 -0.265 0.000 1.084 142 V CB -0.248 31.357 31.823 -0.363 0.000 0.676 142 V HN 0.409 nan 8.190 nan 0.000 0.469 143 E N -0.300 119.853 120.200 -0.077 0.000 2.106 143 E HA -0.240 4.111 4.350 0.000 0.000 0.192 143 E C 2.041 178.688 176.600 0.079 0.000 0.984 143 E CA 1.563 57.996 56.400 0.055 0.000 0.806 143 E CB -0.100 29.647 29.700 0.077 0.000 0.750 143 E HN 0.794 nan 8.360 nan 0.000 0.458 144 E N -0.436 119.799 120.200 0.058 0.000 2.285 144 E HA -0.120 4.230 4.350 0.000 0.000 0.194 144 E C 1.646 178.280 176.600 0.057 0.000 0.997 144 E CA 0.390 56.826 56.400 0.059 0.000 0.845 144 E CB -0.097 29.638 29.700 0.058 0.000 0.782 144 E HN 0.301 nan 8.360 nan 0.000 0.491 145 F N 0.625 120.502 119.950 -0.122 0.000 2.163 145 F HA -0.127 4.400 4.527 0.000 0.000 0.297 145 F C 1.616 177.386 175.800 -0.050 0.000 1.094 145 F CA 1.075 58.988 58.000 -0.146 0.000 1.290 145 F CB -0.013 38.825 39.000 -0.272 0.000 1.017 145 F HN -0.128 nan 8.300 nan 0.000 0.483 146 F N 0.981 120.945 119.950 0.023 0.000 2.134 146 F HA -0.046 4.481 4.527 0.000 0.000 0.299 146 F C 2.681 178.400 175.800 -0.135 0.000 1.097 146 F CA 0.867 58.817 58.000 -0.083 0.000 1.264 146 F CB -1.728 37.288 39.000 0.027 0.000 1.001 146 F HN 0.079 nan 8.300 nan 0.000 0.479 147 A N -0.250 122.634 122.820 0.106 0.000 1.978 147 A HA -0.213 4.107 4.320 0.000 0.000 0.220 147 A C 2.278 179.837 177.584 -0.042 0.000 1.170 147 A CA 2.132 54.185 52.037 0.027 0.000 0.636 147 A CB -1.101 17.918 19.000 0.030 0.000 0.810 147 A HN 0.403 nan 8.150 nan 0.000 0.448 148 S N -0.968 114.667 115.700 -0.107 0.000 2.593 148 S HA 0.134 4.604 4.470 0.000 0.000 0.217 148 S C 1.183 175.663 174.600 -0.201 0.000 0.966 148 S CA 0.829 58.942 58.200 -0.145 0.000 0.914 148 S CB -0.122 62.986 63.200 -0.152 0.000 0.776 148 S HN 0.999 nan 8.310 nan 0.000 0.523 149 V N -2.807 116.972 119.914 -0.225 0.000 3.562 149 V HA 0.638 4.758 4.120 0.000 0.000 0.270 149 V C 0.905 176.941 176.094 -0.097 0.000 1.418 149 V CA -0.133 62.053 62.300 -0.190 0.000 1.033 149 V CB -0.751 30.902 31.823 -0.282 0.000 0.820 149 V HN 0.496 nan 8.190 nan 0.000 0.441 150 A N 1.529 124.304 122.820 -0.075 0.000 2.524 150 A HA 0.325 4.645 4.320 0.000 0.000 0.250 150 A C 0.372 177.914 177.584 -0.069 0.000 1.078 150 A CA 0.109 52.106 52.037 -0.067 0.000 0.761 150 A CB -0.359 18.608 19.000 -0.055 0.000 1.012 150 A HN 0.660 nan 8.150 nan 0.000 0.500 151 E N 1.175 121.328 120.200 -0.079 0.000 2.373 151 E HA 0.445 4.795 4.350 0.000 0.000 0.263 151 E C 0.527 177.083 176.600 -0.074 0.000 1.073 151 E CA -0.168 56.188 56.400 -0.074 0.000 0.894 151 E CB 0.556 30.205 29.700 -0.085 0.000 1.008 151 E HN 0.689 nan 8.360 nan 0.000 0.420 152 K N 1.388 121.752 120.400 -0.061 0.000 2.258 152 K HA 0.366 4.686 4.320 0.000 0.000 0.284 152 K C -0.608 175.956 176.600 -0.059 0.000 1.051 152 K CA -0.477 55.777 56.287 -0.055 0.000 0.923 152 K CB 0.789 33.263 32.500 -0.043 0.000 1.046 152 K HN 0.284 nan 8.250 nan 0.000 0.474 153 V N 3.225 123.102 119.914 -0.063 0.000 2.407 153 V HA 0.196 4.316 4.120 0.000 0.000 0.291 153 V C 1.417 177.481 176.094 -0.050 0.000 1.018 153 V CA -0.660 61.602 62.300 -0.062 0.000 0.842 153 V CB 1.126 32.902 31.823 -0.079 0.000 0.996 153 V HN 1.108 nan 8.190 nan 0.000 0.426 154 E N 3.307 123.482 120.200 -0.042 0.000 2.038 154 E HA -0.209 4.141 4.350 0.000 0.000 0.195 154 E C 0.823 177.402 176.600 -0.034 0.000 1.000 154 E CA 1.396 57.776 56.400 -0.035 0.000 0.803 154 E CB 0.356 30.038 29.700 -0.029 0.000 0.750 154 E HN 0.726 nan 8.360 nan 0.000 0.448 155 Q N 0.299 120.077 119.800 -0.037 0.000 2.309 155 Q HA 0.280 4.620 4.340 0.000 0.000 0.270 155 Q C -1.730 174.244 176.000 -0.043 0.000 1.023 155 Q CA -0.428 55.354 55.803 -0.035 0.000 0.758 155 Q CB 2.090 30.811 28.738 -0.028 0.000 1.247 155 Q HN -0.026 nan 8.270 nan 0.000 0.455 156 V N 6.466 126.351 119.914 -0.047 0.000 2.415 156 V HA 0.229 4.349 4.120 0.000 0.000 0.267 156 V C 0.600 176.665 176.094 -0.048 0.000 1.042 156 V CA 0.430 62.696 62.300 -0.057 0.000 1.000 156 V CB 0.510 32.294 31.823 -0.065 0.000 1.015 156 V HN 0.873 nan 8.190 nan 0.000 0.478 157 R N 2.243 122.714 120.500 -0.049 0.000 2.320 157 R HA 0.156 4.496 4.340 0.000 0.000 0.193 157 R C 0.937 177.210 176.300 -0.044 0.000 0.885 157 R CA 0.402 56.478 56.100 -0.039 0.000 1.085 157 R CB 0.252 30.533 30.300 -0.032 0.000 1.253 157 R HN 0.703 nan 8.270 nan 0.000 0.636 158 T N -1.954 112.568 114.554 -0.053 0.000 2.897 158 T HA 0.238 4.588 4.350 0.000 0.000 0.278 158 T C 1.018 175.682 174.700 -0.060 0.000 0.981 158 T CA -0.599 61.470 62.100 -0.052 0.000 0.973 158 T CB 1.856 70.697 68.868 -0.045 0.000 1.092 158 T HN -0.151 nan 8.240 nan 0.000 0.543 159 S N -0.497 115.177 115.700 -0.044 0.000 2.507 159 S HA -0.038 4.432 4.470 0.000 0.000 0.235 159 S C 1.710 176.300 174.600 -0.016 0.000 0.988 159 S CA 0.825 59.012 58.200 -0.022 0.000 0.944 159 S CB -0.440 62.764 63.200 0.007 0.000 0.762 159 S HN 0.849 nan 8.310 nan 0.000 0.526 160 E N 0.865 121.036 120.200 -0.047 0.000 2.122 160 E HA -0.116 4.234 4.350 0.000 0.000 0.190 160 E C 0.854 177.277 176.600 -0.296 0.000 0.977 160 E CA 0.835 57.125 56.400 -0.184 0.000 0.820 160 E CB 0.081 29.686 29.700 -0.158 0.000 0.770 160 E HN 0.312 nan 8.360 nan 0.000 0.462 161 D N 0.558 120.845 120.400 -0.188 0.000 2.144 161 D HA -0.140 4.500 4.640 0.000 0.000 0.200 161 D C 2.143 178.334 176.300 -0.182 0.000 0.978 161 D CA 1.545 55.439 54.000 -0.176 0.000 0.833 161 D CB -0.122 40.607 40.800 -0.118 0.000 0.961 161 D HN 0.258 nan 8.370 nan 0.000 0.470 162 V N -0.661 119.153 119.914 -0.168 0.000 2.515 162 V HA -0.148 3.972 4.120 0.000 0.000 0.250 162 V C 2.402 178.351 176.094 -0.241 0.000 1.058 162 V CA 0.975 63.171 62.300 -0.174 0.000 1.064 162 V CB -0.964 30.773 31.823 -0.144 0.000 0.675 162 V HN 0.004 nan 8.190 nan 0.000 0.461 163 V N -0.398 119.335 119.914 -0.301 0.000 2.300 163 V HA -0.071 4.049 4.120 0.000 0.000 0.241 163 V C 2.593 178.504 176.094 -0.305 0.000 1.034 163 V CA 1.653 63.723 62.300 -0.383 0.000 1.021 163 V CB -0.094 31.466 31.823 -0.438 0.000 0.662 163 V HN 0.368 nan 8.190 nan 0.000 0.458 164 V N 1.341 121.042 119.914 -0.355 0.000 2.594 164 V HA -0.195 3.925 4.120 0.000 0.000 0.253 164 V C 2.580 178.553 176.094 -0.201 0.000 1.069 164 V CA 2.290 64.409 62.300 -0.303 0.000 1.082 164 V CB -0.384 31.181 31.823 -0.430 0.000 0.680 164 V HN 0.759 nan 8.190 nan 0.000 0.469 165 S N -1.701 113.882 115.700 -0.195 0.000 2.562 165 S HA 0.007 4.477 4.470 0.000 0.000 0.221 165 S C 1.630 176.146 174.600 -0.140 0.000 0.975 165 S CA 0.529 58.642 58.200 -0.145 0.000 0.918 165 S CB 0.137 63.259 63.200 -0.129 0.000 0.772 165 S HN 0.491 nan 8.310 nan 0.000 0.531 166 K N 0.958 121.246 120.400 -0.186 0.000 2.273 166 K HA 0.299 4.620 4.320 0.000 0.000 0.206 166 K C 1.510 177.944 176.600 -0.278 0.000 1.072 166 K CA 1.039 57.194 56.287 -0.220 0.000 0.953 166 K CB 0.372 32.703 32.500 -0.281 0.000 1.043 166 K HN 0.341 nan 8.250 nan 0.000 0.477 167 V N -2.656 117.076 119.914 -0.302 0.000 3.380 167 V HA 0.536 4.657 4.120 0.000 0.000 0.307 167 V C 0.473 176.558 176.094 -0.015 0.000 1.434 167 V CA -0.038 62.090 62.300 -0.287 0.000 1.075 167 V CB -0.284 31.256 31.823 -0.472 0.000 0.954 167 V HN 0.300 nan 8.190 nan 0.000 0.444 168 G N 1.526 110.298 108.800 -0.046 0.000 2.795 168 G HA2 -0.245 3.715 3.960 0.000 0.000 0.664 168 G HA3 -0.245 3.715 3.960 0.000 0.000 0.664 168 G C 0.145 175.085 174.900 0.066 0.000 1.381 168 G CA 0.363 45.461 45.100 -0.004 0.000 0.853 168 G HN 0.674 nan 8.290 nan 0.000 0.545 169 R N 0.027 120.572 120.500 0.075 0.000 2.075 169 R HA 0.001 4.341 4.340 0.000 0.000 0.232 169 R C 2.158 178.615 176.300 0.262 0.000 1.126 169 R CA 2.478 58.673 56.100 0.158 0.000 0.963 169 R CB -0.753 29.607 30.300 0.101 0.000 0.858 169 R HN 0.655 nan 8.270 nan 0.000 0.435 170 D N -0.421 120.113 120.400 0.223 0.000 2.097 170 D HA -0.107 4.533 4.640 0.000 0.000 0.197 170 D C 1.824 178.324 176.300 0.333 0.000 0.984 170 D CA 1.301 55.457 54.000 0.260 0.000 0.826 170 D CB -0.013 40.948 40.800 0.269 0.000 0.973 170 D HN 0.293 nan 8.370 nan 0.000 0.460 171 L N -0.435 121.025 121.223 0.395 0.000 2.141 171 L HA -0.137 4.203 4.340 0.000 0.000 0.209 171 L C 2.281 179.463 176.870 0.520 0.000 1.094 171 L CA 0.928 56.063 54.840 0.492 0.000 0.763 171 L CB -0.601 41.703 42.059 0.408 0.000 0.908 171 L HN 0.195 nan 8.230 nan 0.000 0.437 172 Y N 1.346 121.802 120.300 0.259 0.000 2.145 172 Y HA -0.259 4.291 4.550 0.000 0.000 0.286 172 Y C 2.381 178.451 175.900 0.283 0.000 1.145 172 Y CA 1.715 59.957 58.100 0.236 0.000 1.148 172 Y CB -0.302 38.205 38.460 0.077 0.000 0.981 172 Y HN 0.184 nan 8.280 nan 0.000 0.507 173 N N 0.468 119.220 118.700 0.086 0.000 2.309 173 N HA -0.124 4.616 4.740 0.000 0.000 0.182 173 N C 1.572 177.064 175.510 -0.029 0.000 1.018 173 N CA 1.384 54.402 53.050 -0.053 0.000 0.876 173 N CB -0.208 38.324 38.487 0.075 0.000 0.972 173 N HN 0.458 nan 8.380 nan 0.000 0.434 174 K N -1.167 119.268 120.400 0.057 0.000 2.211 174 K HA 0.137 4.457 4.320 0.000 0.000 0.201 174 K C 0.795 177.199 176.600 -0.326 0.000 1.052 174 K CA 0.671 56.869 56.287 -0.149 0.000 0.973 174 K CB 0.198 32.565 32.500 -0.222 0.000 0.766 174 K HN 0.076 nan 8.250 nan 0.000 0.466 175 F N -2.291 117.675 119.950 0.028 0.000 2.712 175 F HA 0.216 4.743 4.527 0.000 0.000 0.297 175 F C 1.185 176.832 175.800 -0.255 0.000 1.114 175 F CA -0.023 57.917 58.000 -0.099 0.000 1.305 175 F CB 0.465 39.414 39.000 -0.085 0.000 1.086 175 F HN -0.114 nan 8.300 nan 0.000 0.599 176 F N -0.821 119.177 119.950 0.081 0.000 2.577 176 F HA 0.256 4.783 4.527 0.000 0.000 0.276 176 F C 2.369 178.128 175.800 -0.068 0.000 1.032 176 F CA 0.105 58.124 58.000 0.032 0.000 1.297 176 F CB -0.244 38.804 39.000 0.080 0.000 1.061 176 F HN -0.385 nan 8.300 nan 0.000 0.680 177 R N 0.715 121.097 120.500 -0.197 0.000 2.066 177 R HA -0.074 4.266 4.340 0.000 0.000 0.232 177 R C 2.313 178.603 176.300 -0.018 0.000 1.131 177 R CA 1.673 57.630 56.100 -0.239 0.000 0.955 177 R CB -0.884 29.123 30.300 -0.487 0.000 0.851 177 R HN 0.371 nan 8.270 nan 0.000 0.432 178 G N -0.522 108.268 108.800 -0.016 0.000 2.402 178 G HA2 -0.317 3.643 3.960 0.000 0.000 0.216 178 G HA3 -0.317 3.643 3.960 0.000 0.000 0.216 178 G C 1.282 176.220 174.900 0.063 0.000 1.162 178 G CA 0.687 45.795 45.100 0.013 0.000 0.777 178 G HN 0.437 nan 8.290 nan 0.000 0.539 179 Y N 1.662 121.957 120.300 -0.008 0.000 2.133 179 Y HA -0.136 4.414 4.550 0.000 0.000 0.287 179 Y C 3.226 179.181 175.900 0.091 0.000 1.134 179 Y CA 2.291 60.402 58.100 0.018 0.000 1.133 179 Y CB -0.254 38.193 38.460 -0.022 0.000 0.987 179 Y HN 0.199 nan 8.280 nan 0.000 0.502 180 T N 0.526 115.319 114.554 0.398 0.000 2.720 180 T HA -0.191 4.159 4.350 0.000 0.000 0.268 180 T C 1.902 176.799 174.700 0.328 0.000 1.037 180 T CA 1.668 64.047 62.100 0.465 0.000 1.144 180 T CB -0.267 68.851 68.868 0.416 0.000 0.864 180 T HN 0.300 nan 8.240 nan 0.000 0.444 181 R N 0.699 121.310 120.500 0.185 0.000 2.105 181 R HA -0.084 4.256 4.340 0.000 0.000 0.239 181 R C 2.552 178.894 176.300 0.069 0.000 1.135 181 R CA 1.464 57.638 56.100 0.124 0.000 0.967 181 R CB -0.149 30.196 30.300 0.074 0.000 0.861 181 R HN 0.380 nan 8.270 nan 0.000 0.442 182 K N 0.514 120.911 120.400 -0.005 0.000 2.044 182 K HA -0.200 4.120 4.320 0.000 0.000 0.204 182 K C 2.191 178.704 176.600 -0.145 0.000 1.049 182 K CA 1.427 57.662 56.287 -0.087 0.000 0.945 182 K CB 0.018 32.422 32.500 -0.159 0.000 0.724 182 K HN -0.102 nan 8.250 nan 0.000 0.440 183 Q N -0.187 119.470 119.800 -0.240 0.000 2.084 183 Q HA -0.146 4.194 4.340 0.000 0.000 0.202 183 Q C 1.161 176.883 176.000 -0.463 0.000 0.978 183 Q CA 2.143 57.693 55.803 -0.422 0.000 0.844 183 Q CB -0.246 28.183 28.738 -0.515 0.000 0.898 183 Q HN 0.520 nan 8.270 nan 0.000 0.426 184 W N -1.238 120.022 121.300 -0.067 0.000 2.907 184 W HA 0.410 5.070 4.660 0.000 0.000 0.271 184 W C 1.118 177.629 176.519 -0.014 0.000 1.253 184 W CA 0.262 57.581 57.345 -0.044 0.000 1.501 184 W CB 0.291 29.750 29.460 -0.002 0.000 1.047 184 W HN 0.273 nan 8.180 nan 0.000 0.610 185 G N 1.162 110.069 108.800 0.177 0.000 2.198 185 G HA2 -0.223 3.737 3.960 0.000 0.000 0.260 185 G HA3 -0.223 3.737 3.960 0.000 0.000 0.260 185 G C -0.746 174.239 174.900 0.143 0.000 1.025 185 G CA 0.046 45.220 45.100 0.122 0.000 0.769 185 G HN 0.107 nan 8.290 nan 0.000 0.507 186 L N -0.610 120.723 121.223 0.183 0.000 2.472 186 L HA 0.586 4.926 4.340 0.000 0.000 0.260 186 L C -0.198 176.749 176.870 0.128 0.000 0.963 186 L CA -1.142 53.781 54.840 0.138 0.000 0.829 186 L CB 1.969 44.105 42.059 0.127 0.000 1.348 186 L HN 0.204 nan 8.230 nan 0.000 0.408 187 D N 2.991 123.448 120.400 0.096 0.000 2.362 187 D HA 0.252 4.892 4.640 0.000 0.000 0.242 187 D C -1.665 174.695 176.300 0.100 0.000 1.132 187 D CA -0.966 53.098 54.000 0.107 0.000 0.907 187 D CB 1.490 42.347 40.800 0.095 0.000 1.195 187 D HN 0.309 nan 8.370 nan 0.000 0.429 188 P HA -0.137 nan 4.420 nan 0.000 0.219 188 P C 0.954 178.296 177.300 0.069 0.000 1.146 188 P CA 1.003 64.185 63.100 0.136 0.000 0.808 188 P CB 0.001 31.882 31.700 0.302 0.000 0.779 189 S N -0.589 115.157 115.700 0.078 0.000 2.469 189 S HA -0.136 4.334 4.470 0.000 0.000 0.238 189 S C 1.340 175.944 174.600 0.007 0.000 0.998 189 S CA 0.920 59.136 58.200 0.028 0.000 0.957 189 S CB -0.955 62.267 63.200 0.036 0.000 0.764 189 S HN 0.333 nan 8.310 nan 0.000 0.514 190 E N 0.289 120.494 120.200 0.008 0.000 2.501 190 E HA 0.361 4.711 4.350 0.000 0.000 0.201 190 E C -0.268 176.305 176.600 -0.044 0.000 1.016 190 E CA -0.192 56.205 56.400 -0.006 0.000 0.920 190 E CB 0.308 30.017 29.700 0.014 0.000 1.023 190 E HN 0.471 nan 8.360 nan 0.000 0.474 191 L N 1.220 122.397 121.223 -0.076 0.000 2.330 191 L HA 0.310 4.650 4.340 0.000 0.000 0.271 191 L C 0.363 177.169 176.870 -0.106 0.000 1.013 191 L CA -0.991 53.757 54.840 -0.154 0.000 0.816 191 L CB 1.538 43.425 42.059 -0.286 0.000 1.287 191 L HN -0.014 nan 8.230 nan 0.000 0.435 192 D N 0.786 121.121 120.400 -0.109 0.000 2.400 192 D HA 0.034 4.674 4.640 0.000 0.000 0.238 192 D C 0.676 176.941 176.300 -0.059 0.000 1.157 192 D CA 0.345 54.307 54.000 -0.063 0.000 0.889 192 D CB 1.825 42.599 40.800 -0.043 0.000 1.199 192 D HN 0.677 nan 8.370 nan 0.000 0.436 193 A N 2.258 125.053 122.820 -0.042 0.000 2.070 193 A HA -0.177 4.143 4.320 0.000 0.000 0.220 193 A C 2.130 179.698 177.584 -0.027 0.000 1.159 193 A CA 1.863 53.875 52.037 -0.042 0.000 0.656 193 A CB -0.520 18.452 19.000 -0.046 0.000 0.800 193 A HN 0.623 nan 8.150 nan 0.000 0.453 194 S N -0.441 115.251 115.700 -0.013 0.000 2.442 194 S HA -0.113 4.357 4.470 0.000 0.000 0.236 194 S C 1.671 176.285 174.600 0.024 0.000 1.007 194 S CA 1.319 59.523 58.200 0.006 0.000 0.965 194 S CB -0.792 62.422 63.200 0.024 0.000 0.773 194 S HN 0.246 nan 8.310 nan 0.000 0.504 195 V N 2.983 122.916 119.914 0.033 0.000 2.221 195 V HA -0.139 3.981 4.120 0.000 0.000 0.242 195 V C 3.131 179.314 176.094 0.148 0.000 1.041 195 V CA 2.204 64.568 62.300 0.108 0.000 0.995 195 V CB -1.530 30.274 31.823 -0.031 0.000 0.635 195 V HN 0.835 nan 8.190 nan 0.000 0.448 196 T N -1.287 113.343 114.554 0.128 0.000 3.113 196 T HA 0.066 4.416 4.350 0.000 0.000 0.263 196 T C 1.678 176.422 174.700 0.074 0.000 1.143 196 T CA 0.993 63.206 62.100 0.189 0.000 1.090 196 T CB -0.215 68.744 68.868 0.150 0.000 0.922 196 T HN 0.426 nan 8.240 nan 0.000 0.521 197 A N 2.016 124.845 122.820 0.014 0.000 2.067 197 A HA 0.058 4.378 4.320 0.000 0.000 0.219 197 A C 2.492 180.065 177.584 -0.018 0.000 1.158 197 A CA 0.701 52.721 52.037 -0.027 0.000 0.661 197 A CB -0.557 18.424 19.000 -0.032 0.000 0.801 197 A HN 0.530 nan 8.150 nan 0.000 0.452 198 R N -0.807 119.697 120.500 0.007 0.000 2.152 198 R HA -0.029 4.311 4.340 0.000 0.000 0.232 198 R C -0.228 176.045 176.300 -0.046 0.000 1.117 198 R CA 1.075 57.168 56.100 -0.012 0.000 0.981 198 R CB -0.136 30.157 30.300 -0.011 0.000 0.870 198 R HN 0.308 nan 8.270 nan 0.000 0.451 199 V N 2.837 122.749 119.914 -0.003 0.000 2.225 199 V HA 0.232 4.352 4.120 0.000 0.000 0.264 199 V C -2.384 173.701 176.094 -0.014 0.000 1.067 199 V CA -1.781 60.480 62.300 -0.064 0.000 0.903 199 V CB 0.710 32.555 31.823 0.037 0.000 1.136 199 V HN -0.004 nan 8.190 nan 0.000 0.456 200 P HA 0.337 nan 4.420 nan 0.000 0.284 200 P C 0.222 177.438 177.300 -0.139 0.000 1.253 200 P CA -0.016 63.011 63.100 -0.121 0.000 0.800 200 P CB 0.714 32.343 31.700 -0.118 0.000 0.961 201 T N 3.499 117.950 114.554 -0.171 0.000 2.919 201 T HA 0.263 4.613 4.350 0.000 0.000 0.302 201 T C 0.442 175.060 174.700 -0.137 0.000 1.031 201 T CA -0.117 61.866 62.100 -0.195 0.000 1.127 201 T CB 0.187 68.837 68.868 -0.364 0.000 0.952 201 T HN 0.285 nan 8.240 nan 0.000 0.540 202 R N 0.579 121.032 120.500 -0.077 0.000 2.832 202 R HA 0.494 4.834 4.340 0.000 0.000 0.271 202 R C 1.168 177.520 176.300 0.086 0.000 0.996 202 R CA -0.690 55.395 56.100 -0.025 0.000 0.977 202 R CB 1.097 31.361 30.300 -0.060 0.000 1.168 202 R HN 0.739 nan 8.270 nan 0.000 0.482 203 T N -3.128 111.467 114.554 0.068 0.000 3.023 203 T HA 0.028 4.378 4.350 0.000 0.000 0.253 203 T C 0.655 175.326 174.700 -0.048 0.000 1.038 203 T CA -0.297 61.846 62.100 0.071 0.000 0.962 203 T CB -0.267 68.642 68.868 0.068 0.000 1.018 203 T HN 0.575 nan 8.240 nan 0.000 0.521 204 N N 2.256 120.919 118.700 -0.063 0.000 2.460 204 N HA 0.232 4.973 4.740 0.000 0.000 0.296 204 N C 0.505 175.964 175.510 -0.085 0.000 1.319 204 N CA -0.829 52.163 53.050 -0.097 0.000 0.945 204 N CB 0.276 38.708 38.487 -0.092 0.000 1.096 204 N HN 0.154 nan 8.380 nan 0.000 0.538 205 R N -1.815 118.633 120.500 -0.087 0.000 2.577 205 R HA 0.215 4.555 4.340 0.000 0.000 0.344 205 R C -0.737 175.516 176.300 -0.078 0.000 1.037 205 R CA -0.503 55.549 56.100 -0.079 0.000 1.102 205 R CB -0.050 30.204 30.300 -0.077 0.000 1.313 205 R HN 0.531 nan 8.270 nan 0.000 0.561 206 D N 2.495 122.846 120.400 -0.082 0.000 2.401 206 D HA -0.045 4.595 4.640 0.000 0.000 0.254 206 D C 0.375 176.615 176.300 -0.099 0.000 1.192 206 D CA 0.328 54.276 54.000 -0.088 0.000 0.885 206 D CB 0.735 41.480 40.800 -0.092 0.000 1.147 206 D HN 0.220 nan 8.370 nan 0.000 0.478 207 N N 2.801 121.442 118.700 -0.098 0.000 2.204 207 N HA 0.018 4.758 4.740 0.000 0.000 0.219 207 N C -0.020 175.416 175.510 -0.123 0.000 1.151 207 N CA -0.375 52.610 53.050 -0.108 0.000 0.867 207 N CB 0.114 38.544 38.487 -0.095 0.000 1.043 207 N HN 0.131 nan 8.380 nan 0.000 0.516 208 R N -0.172 120.253 120.500 -0.125 0.000 2.594 208 R HA 0.092 4.432 4.340 0.000 0.000 0.272 208 R C 0.435 176.627 176.300 -0.180 0.000 1.074 208 R CA -0.380 55.641 56.100 -0.131 0.000 1.105 208 R CB 0.434 30.674 30.300 -0.099 0.000 1.008 208 R HN 0.069 nan 8.270 nan 0.000 0.472 209 Y N 1.603 121.663 120.300 -0.401 0.000 2.263 209 Y HA 0.002 4.552 4.550 0.000 0.000 0.292 209 Y C -0.175 175.229 175.900 -0.826 0.000 1.130 209 Y CA 1.291 58.990 58.100 -0.668 0.000 1.179 209 Y CB 0.367 38.294 38.460 -0.888 0.000 0.998 209 Y HN 0.373 nan 8.280 nan 0.000 0.532 210 F N -2.048 117.839 119.950 -0.106 0.000 2.546 210 F HA 0.582 5.109 4.527 0.000 0.000 0.320 210 F C 0.605 176.293 175.800 -0.188 0.000 1.076 210 F CA -0.704 57.152 58.000 -0.240 0.000 0.928 210 F CB 1.486 40.243 39.000 -0.406 0.000 1.189 210 F HN -0.238 nan 8.300 nan 0.000 0.465 211 A N 0.243 123.063 122.820 -0.000 0.000 2.465 211 A HA 0.275 4.595 4.320 0.000 0.000 0.255 211 A C -0.335 177.215 177.584 -0.058 0.000 1.274 211 A CA -0.361 51.647 52.037 -0.047 0.000 0.920 211 A CB -0.756 18.200 19.000 -0.073 0.000 1.033 211 A HN 0.687 nan 8.150 nan 0.000 0.516 212 D N 0.205 120.580 120.400 -0.041 0.000 2.449 212 D HA 0.162 4.802 4.640 0.000 0.000 0.236 212 D C 1.321 177.532 176.300 -0.149 0.000 1.149 212 D CA 0.658 54.614 54.000 -0.074 0.000 0.878 212 D CB 0.664 41.435 40.800 -0.049 0.000 1.198 212 D HN 0.127 nan 8.370 nan 0.000 0.446 213 T N 0.671 115.090 114.554 -0.225 0.000 2.684 213 T HA -0.180 4.170 4.350 0.000 0.000 0.267 213 T C 0.417 174.721 174.700 -0.660 0.000 1.036 213 T CA 1.321 63.138 62.100 -0.471 0.000 1.148 213 T CB -0.308 68.162 68.868 -0.663 0.000 0.863 213 T HN 0.365 nan 8.240 nan 0.000 0.436 214 Y N 1.548 121.662 120.300 -0.309 0.000 2.342 214 Y HA 0.496 5.046 4.550 0.000 0.000 0.338 214 Y C 0.281 175.969 175.900 -0.353 0.000 0.965 214 Y CA -0.914 56.878 58.100 -0.514 0.000 1.159 214 Y CB 0.771 38.712 38.460 -0.865 0.000 1.157 214 Y HN 0.047 nan 8.280 nan 0.000 0.486 215 Q N 3.073 122.788 119.800 -0.141 0.000 2.337 215 Q HA 0.819 5.159 4.340 0.000 0.000 0.264 215 Q C -1.261 174.807 176.000 0.114 0.000 1.007 215 Q CA -0.806 55.003 55.803 0.010 0.000 0.727 215 Q CB 2.257 31.009 28.738 0.023 0.000 1.256 215 Q HN 0.784 nan 8.270 nan 0.000 0.467 216 A N 2.760 125.737 122.820 0.263 0.000 2.605 216 A HA 0.745 5.065 4.320 0.000 0.000 0.294 216 A C -1.400 176.564 177.584 0.632 0.000 1.062 216 A CA -0.737 51.545 52.037 0.408 0.000 0.682 216 A CB 1.541 20.736 19.000 0.324 0.000 1.278 216 A HN 0.514 nan 8.150 nan 0.000 0.410 217 M N 1.275 121.219 119.600 0.574 0.000 2.423 217 M HA 0.398 4.878 4.480 0.000 0.000 0.335 217 M C -2.541 173.920 176.300 0.268 0.000 1.177 217 M CA -2.540 53.005 55.300 0.407 0.000 1.038 217 M CB 0.708 33.427 32.600 0.200 0.000 1.641 217 M HN 0.275 nan 8.290 nan 0.000 0.455 218 P HA 0.001 nan 4.420 nan 0.000 0.261 218 P C 0.915 177.988 177.300 -0.378 0.000 1.203 218 P CA -0.103 62.669 63.100 -0.546 0.000 0.767 218 P CB 0.200 31.460 31.700 -0.734 0.000 0.785 219 L N 4.735 125.711 121.223 -0.412 0.000 2.034 219 L HA -0.224 4.117 4.340 0.000 0.000 0.217 219 L C 1.370 177.941 176.870 -0.498 0.000 1.077 219 L CA 2.167 56.744 54.840 -0.438 0.000 0.769 219 L CB -0.854 40.853 42.059 -0.587 0.000 0.890 219 L HN 0.495 nan 8.230 nan 0.000 0.435 220 H N -0.750 118.224 119.070 -0.160 0.000 2.486 220 H HA 0.530 5.086 4.556 0.000 0.000 0.284 220 H C 0.867 176.126 175.328 -0.114 0.000 1.103 220 H CA 0.421 56.409 56.048 -0.100 0.000 1.089 220 H CB -0.416 29.300 29.762 -0.077 0.000 1.603 220 H HN 0.384 nan 8.280 nan 0.000 0.557 221 G N 0.019 108.744 108.800 -0.125 0.000 2.699 221 G HA2 -0.262 3.698 3.960 0.000 0.000 0.686 221 G HA3 -0.262 3.698 3.960 0.000 0.000 0.686 221 G C 0.094 174.876 174.900 -0.196 0.000 1.301 221 G CA -0.511 44.500 45.100 -0.148 0.000 0.816 221 G HN 0.249 nan 8.290 nan 0.000 0.595 222 Y N 0.378 120.655 120.300 -0.038 0.000 2.181 222 Y HA -0.098 4.452 4.550 0.000 0.000 0.288 222 Y C 3.391 179.365 175.900 0.124 0.000 1.146 222 Y CA 2.420 60.531 58.100 0.017 0.000 1.164 222 Y CB -0.414 38.097 38.460 0.086 0.000 0.982 222 Y HN 0.645 nan 8.280 nan 0.000 0.515 223 T N 0.004 114.675 114.554 0.195 0.000 2.746 223 T HA -0.161 4.189 4.350 0.000 0.000 0.267 223 T C 1.991 176.759 174.700 0.114 0.000 1.039 223 T CA 1.159 63.354 62.100 0.159 0.000 1.142 223 T CB -0.133 68.729 68.868 -0.010 0.000 0.866 223 T HN 0.209 nan 8.240 nan 0.000 0.444 224 R N 0.689 121.212 120.500 0.038 0.000 2.096 224 R HA 0.048 4.388 4.340 0.000 0.000 0.235 224 R C 2.433 178.710 176.300 -0.040 0.000 1.127 224 R CA 0.978 57.078 56.100 0.001 0.000 0.968 224 R CB -0.728 29.573 30.300 0.002 0.000 0.861 224 R HN 0.464 nan 8.270 nan 0.000 0.440 225 M N -0.345 119.198 119.600 -0.095 0.000 2.086 225 M HA -0.160 4.321 4.480 0.000 0.000 0.261 225 M C 1.695 177.845 176.300 -0.251 0.000 1.067 225 M CA 1.794 56.966 55.300 -0.214 0.000 1.116 225 M CB -0.176 32.210 32.600 -0.356 0.000 1.348 225 M HN -0.022 nan 8.290 nan 0.000 0.407 226 F N 0.749 120.595 119.950 -0.174 0.000 2.171 226 F HA -0.221 4.306 4.527 0.000 0.000 0.300 226 F C 2.527 178.216 175.800 -0.186 0.000 1.090 226 F CA 1.599 59.466 58.000 -0.221 0.000 1.293 226 F CB -0.390 38.493 39.000 -0.195 0.000 1.013 226 F HN 0.276 nan 8.300 nan 0.000 0.486 227 Q N 0.019 119.850 119.800 0.053 0.000 2.084 227 Q HA -0.210 4.130 4.340 0.000 0.000 0.202 227 Q C 1.942 177.916 176.000 -0.044 0.000 0.978 227 Q CA 1.544 57.350 55.803 0.004 0.000 0.844 227 Q CB -0.265 28.478 28.738 0.009 0.000 0.898 227 Q HN 0.366 nan 8.270 nan 0.000 0.426 228 N N 0.395 119.058 118.700 -0.062 0.000 2.120 228 N HA -0.150 4.590 4.740 0.000 0.000 0.188 228 N C 1.557 176.997 175.510 -0.116 0.000 1.024 228 N CA 1.151 54.180 53.050 -0.035 0.000 0.852 228 N CB -0.206 38.303 38.487 0.038 0.000 1.003 228 N HN 0.249 nan 8.380 nan 0.000 0.424 229 M N 0.059 119.437 119.600 -0.370 0.000 2.296 229 M HA -0.009 4.472 4.480 0.000 0.000 0.265 229 M C 0.766 176.867 176.300 -0.333 0.000 1.064 229 M CA 1.147 56.017 55.300 -0.717 0.000 1.109 229 M CB 0.163 32.233 32.600 -0.883 0.000 1.396 229 M HN 0.036 nan 8.290 nan 0.000 0.430 230 L N -1.109 120.009 121.223 -0.174 0.000 2.769 230 L HA 0.131 4.471 4.340 0.000 0.000 0.240 230 L C 1.930 178.764 176.870 -0.061 0.000 1.163 230 L CA -0.161 54.617 54.840 -0.102 0.000 0.962 230 L CB -0.065 41.952 42.059 -0.071 0.000 1.258 230 L HN 0.246 nan 8.230 nan 0.000 0.513 231 S N -1.913 113.757 115.700 -0.050 0.000 2.489 231 S HA -0.044 4.426 4.470 0.000 0.000 0.228 231 S C 1.187 175.783 174.600 -0.007 0.000 0.995 231 S CA -0.000 58.187 58.200 -0.022 0.000 0.934 231 S CB -0.100 63.092 63.200 -0.013 0.000 0.771 231 S HN 0.327 nan 8.310 nan 0.000 0.522 232 S N 3.116 118.813 115.700 -0.006 0.000 2.558 232 S HA 0.127 4.597 4.470 0.000 0.000 0.291 232 S C -1.645 172.966 174.600 0.018 0.000 1.306 232 S CA -0.882 57.324 58.200 0.010 0.000 1.056 232 S CB 0.495 63.702 63.200 0.012 0.000 0.836 232 S HN 0.184 nan 8.310 nan 0.000 0.504 233 P HA 0.022 nan 4.420 nan 0.000 0.231 233 P C 0.423 177.757 177.300 0.056 0.000 1.158 233 P CA 0.650 63.771 63.100 0.036 0.000 0.763 233 P CB 0.016 31.736 31.700 0.034 0.000 0.805 234 N N -0.768 117.966 118.700 0.057 0.000 2.398 234 N HA 0.094 4.834 4.740 0.000 0.000 0.188 234 N C 0.337 175.898 175.510 0.086 0.000 1.122 234 N CA 0.310 53.412 53.050 0.086 0.000 0.866 234 N CB 0.125 38.662 38.487 0.083 0.000 0.970 234 N HN 0.243 nan 8.380 nan 0.000 0.462 235 I N 1.436 122.032 120.570 0.043 0.000 2.355 235 I HA 0.200 4.370 4.170 0.000 0.000 0.288 235 I C -0.302 175.813 176.117 -0.003 0.000 0.999 235 I CA -0.808 60.492 61.300 0.001 0.000 1.163 235 I CB 1.137 39.117 38.000 -0.033 0.000 1.316 235 I HN -0.392 nan 8.210 nan 0.000 0.454 236 K N 6.115 126.493 120.400 -0.037 0.000 2.185 236 K HA 0.573 4.893 4.320 0.000 0.000 0.269 236 K C -0.726 175.811 176.600 -0.105 0.000 0.987 236 K CA -0.728 55.537 56.287 -0.037 0.000 0.865 236 K CB 2.416 34.929 32.500 0.023 0.000 1.090 236 K HN 0.252 nan 8.250 nan 0.000 0.450 237 V N 3.836 123.709 119.914 -0.068 0.000 2.417 237 V HA 0.448 4.568 4.120 0.000 0.000 0.291 237 V C -0.192 175.858 176.094 -0.074 0.000 1.024 237 V CA -0.777 61.471 62.300 -0.086 0.000 0.861 237 V CB 1.491 33.273 31.823 -0.070 0.000 0.985 237 V HN 0.723 nan 8.190 nan 0.000 0.436 238 M N 6.226 125.769 119.600 -0.095 0.000 2.190 238 M HA 0.647 5.127 4.480 0.000 0.000 0.312 238 M C -1.665 174.583 176.300 -0.087 0.000 0.990 238 M CA -0.280 54.976 55.300 -0.073 0.000 0.927 238 M CB 1.304 33.862 32.600 -0.071 0.000 1.571 238 M HN 0.535 nan 8.290 nan 0.000 0.427 239 L N 3.199 124.378 121.223 -0.074 0.000 2.301 239 L HA 0.530 4.870 4.340 0.000 0.000 0.264 239 L C 0.452 177.276 176.870 -0.076 0.000 1.016 239 L CA -1.000 53.782 54.840 -0.096 0.000 0.821 239 L CB 1.692 43.691 42.059 -0.099 0.000 1.346 239 L HN 0.928 nan 8.230 nan 0.000 0.429 240 N N 0.380 119.023 118.700 -0.095 0.000 2.735 240 N HA -0.164 4.576 4.740 0.000 0.000 0.248 240 N C -1.094 174.387 175.510 -0.048 0.000 1.083 240 N CA 0.984 53.993 53.050 -0.068 0.000 0.703 240 N CB -0.629 37.831 38.487 -0.045 0.000 1.005 240 N HN 0.775 nan 8.380 nan 0.000 0.550 241 T N 0.278 114.799 114.554 -0.055 0.000 3.050 241 T HA 0.116 4.466 4.350 0.000 0.000 0.310 241 T C -1.022 173.664 174.700 -0.023 0.000 0.978 241 T CA -0.786 61.294 62.100 -0.034 0.000 1.013 241 T CB 1.457 70.307 68.868 -0.031 0.000 1.000 241 T HN 0.162 nan 8.240 nan 0.000 0.447 242 D N 1.898 122.288 120.400 -0.017 0.000 2.425 242 D HA 0.000 4.640 4.640 0.000 0.000 0.247 242 D C 1.259 177.552 176.300 -0.012 0.000 1.147 242 D CA -0.316 53.690 54.000 0.009 0.000 0.879 242 D CB 0.720 41.499 40.800 -0.034 0.000 1.179 242 D HN 0.731 nan 8.370 nan 0.000 0.456 243 Y N 3.396 123.661 120.300 -0.058 0.000 2.315 243 Y HA -0.113 4.437 4.550 0.000 0.000 0.288 243 Y C 1.924 177.771 175.900 -0.090 0.000 1.154 243 Y CA 0.842 58.892 58.100 -0.083 0.000 1.229 243 Y CB -0.195 38.226 38.460 -0.064 0.000 0.980 243 Y HN 0.295 nan 8.280 nan 0.000 0.540 244 R N 0.774 120.743 120.500 -0.884 0.000 2.235 244 R HA -0.058 4.282 4.340 0.000 0.000 0.213 244 R C 1.652 177.750 176.300 -0.336 0.000 1.059 244 R CA 1.241 56.893 56.100 -0.747 0.000 0.997 244 R CB -0.163 29.699 30.300 -0.731 0.000 0.884 244 R HN 0.597 nan 8.270 nan 0.000 0.462 245 E N 0.292 120.358 120.200 -0.224 0.000 2.427 245 E HA -0.097 4.253 4.350 0.000 0.000 0.196 245 E C 1.007 177.536 176.600 -0.117 0.000 1.028 245 E CA 0.820 57.162 56.400 -0.097 0.000 0.864 245 E CB 0.267 29.946 29.700 -0.035 0.000 0.813 245 E HN 0.419 nan 8.360 nan 0.000 0.514 246 I N -5.049 115.352 120.570 -0.282 0.000 4.442 246 I HA 0.382 4.552 4.170 0.000 0.000 0.331 246 I C 1.618 177.355 176.117 -0.634 0.000 1.364 246 I CA -0.189 60.725 61.300 -0.643 0.000 1.207 246 I CB 0.609 38.412 38.000 -0.328 0.000 1.298 246 I HN -0.159 nan 8.210 nan 0.000 0.463 247 A N 1.566 124.205 122.820 -0.301 0.000 1.969 247 A HA -0.114 4.206 4.320 0.000 0.000 0.218 247 A C 1.660 179.220 177.584 -0.039 0.000 1.169 247 A CA 2.096 54.117 52.037 -0.026 0.000 0.635 247 A CB -0.858 18.179 19.000 0.062 0.000 0.810 247 A HN 0.534 nan 8.150 nan 0.000 0.445 248 D N -0.039 120.262 120.400 -0.166 0.000 2.117 248 D HA -0.145 4.495 4.640 0.000 0.000 0.197 248 D C 1.319 177.622 176.300 0.006 0.000 0.987 248 D CA 1.762 55.732 54.000 -0.050 0.000 0.829 248 D CB -0.388 40.436 40.800 0.040 0.000 0.961 248 D HN 0.754 nan 8.370 nan 0.000 0.460 249 F N -0.825 119.159 119.950 0.055 0.000 2.653 249 F HA 0.423 4.950 4.527 0.000 0.000 0.304 249 F C 0.029 175.878 175.800 0.082 0.000 1.092 249 F CA -0.730 57.298 58.000 0.047 0.000 1.279 249 F CB -0.019 38.999 39.000 0.031 0.000 1.044 249 F HN -0.234 nan 8.300 nan 0.000 0.564 250 I N 4.743 125.309 120.570 -0.006 0.000 2.355 250 I HA 0.321 4.491 4.170 0.000 0.000 0.288 250 I C -2.324 173.943 176.117 0.250 0.000 0.999 250 I CA -2.274 59.130 61.300 0.174 0.000 1.163 250 I CB 1.541 39.649 38.000 0.180 0.000 1.316 250 I HN -0.169 nan 8.210 nan 0.000 0.454 251 P HA 0.214 nan 4.420 nan 0.000 0.271 251 P C -1.136 176.295 177.300 0.219 0.000 1.226 251 P CA 0.248 63.377 63.100 0.048 0.000 0.765 251 P CB 0.303 32.006 31.700 0.006 0.000 0.835 252 F N 0.140 120.136 119.950 0.076 0.000 2.641 252 F HA 0.413 4.940 4.527 0.000 0.000 0.308 252 F C 0.682 176.495 175.800 0.022 0.000 1.105 252 F CA -0.984 57.071 58.000 0.092 0.000 0.964 252 F CB 0.796 39.875 39.000 0.132 0.000 1.294 252 F HN -0.004 nan 8.300 nan 0.000 0.442 253 Q N 0.626 120.517 119.800 0.152 0.000 2.354 253 Q HA 0.131 4.471 4.340 0.000 0.000 0.203 253 Q C -0.407 175.654 176.000 0.102 0.000 0.933 253 Q CA 1.087 56.906 55.803 0.027 0.000 0.901 253 Q CB 0.125 28.844 28.738 -0.032 0.000 1.007 253 Q HN 0.910 nan 8.270 nan 0.000 0.495 254 H N -1.384 117.731 119.070 0.075 0.000 3.064 254 H HA 0.543 5.099 4.556 0.000 0.000 0.352 254 H C -1.635 173.801 175.328 0.180 0.000 1.260 254 H CA -0.522 55.560 56.048 0.056 0.000 1.160 254 H CB 1.699 31.322 29.762 -0.232 0.000 1.879 254 H HN -0.024 nan 8.280 nan 0.000 0.544 255 M N 5.082 124.714 119.600 0.053 0.000 2.321 255 M HA 0.461 4.942 4.480 0.000 0.000 0.315 255 M C -1.698 174.655 176.300 0.087 0.000 1.052 255 M CA -0.853 54.458 55.300 0.017 0.000 0.936 255 M CB 1.156 33.693 32.600 -0.104 0.000 1.639 255 M HN 0.472 nan 8.290 nan 0.000 0.433 256 I N 5.462 126.065 120.570 0.056 0.000 2.330 256 I HA 0.196 4.366 4.170 0.000 0.000 0.286 256 I C -1.250 174.763 176.117 -0.173 0.000 1.025 256 I CA -0.532 60.756 61.300 -0.020 0.000 1.197 256 I CB 0.362 38.364 38.000 0.004 0.000 1.358 256 I HN 0.697 nan 8.210 nan 0.000 0.467 257 Y N 6.164 126.168 120.300 -0.493 0.000 2.326 257 Y HA 0.303 4.853 4.550 0.000 0.000 0.337 257 Y C 1.198 176.888 175.900 -0.348 0.000 1.023 257 Y CA -0.368 57.380 58.100 -0.585 0.000 1.143 257 Y CB 1.489 39.309 38.460 -1.067 0.000 1.183 257 Y HN 0.649 nan 8.280 nan 0.000 0.485 258 T N 1.262 115.337 114.554 -0.798 0.000 3.091 258 T HA 0.405 4.755 4.350 0.000 0.000 0.277 258 T C 0.676 174.989 174.700 -0.645 0.000 0.996 258 T CA 0.137 61.925 62.100 -0.521 0.000 0.897 258 T CB -0.424 68.285 68.868 -0.265 0.000 1.109 258 T HN 0.730 nan 8.240 nan 0.000 0.534 259 G N 2.146 110.153 108.800 -1.322 0.000 2.535 259 G HA2 0.587 4.547 3.960 0.000 0.000 0.282 259 G HA3 0.587 4.547 3.960 0.000 0.000 0.282 259 G C -2.844 171.889 174.900 -0.279 0.000 1.350 259 G CA -1.769 42.880 45.100 -0.753 0.000 1.039 259 G HN 0.183 nan 8.290 nan 0.000 0.509 260 P HA 0.136 nan 4.420 nan 0.000 0.267 260 P C 1.100 178.655 177.300 0.424 0.000 1.205 260 P CA -0.377 62.808 63.100 0.142 0.000 0.765 260 P CB 1.147 32.826 31.700 -0.034 0.000 0.828 261 V N 2.581 122.762 119.914 0.446 0.000 2.358 261 V HA -0.229 3.891 4.120 0.000 0.000 0.246 261 V C 1.915 178.070 176.094 0.103 0.000 1.047 261 V CA 2.283 64.831 62.300 0.412 0.000 1.035 261 V CB -1.340 30.704 31.823 0.368 0.000 0.658 261 V HN 0.526 nan 8.190 nan 0.000 0.452 262 D N 2.037 122.309 120.400 -0.213 0.000 2.144 262 D HA -0.133 4.507 4.640 0.000 0.000 0.200 262 D C 2.054 177.992 176.300 -0.603 0.000 0.978 262 D CA 1.693 55.284 54.000 -0.682 0.000 0.833 262 D CB -0.503 40.086 40.800 -0.351 0.000 0.961 262 D HN 0.432 nan 8.370 nan 0.000 0.470 263 A N 0.227 122.740 122.820 -0.513 0.000 1.933 263 A HA -0.087 4.233 4.320 0.000 0.000 0.218 263 A C 2.111 179.472 177.584 -0.372 0.000 1.175 263 A CA 1.183 52.785 52.037 -0.725 0.000 0.628 263 A CB -1.279 17.640 19.000 -0.136 0.000 0.814 263 A HN 0.259 nan 8.150 nan 0.000 0.444 264 F N -0.502 119.253 119.950 -0.325 0.000 2.126 264 F HA -0.117 4.410 4.527 0.000 0.000 0.299 264 F C 1.099 176.574 175.800 -0.542 0.000 1.096 264 F CA 1.414 59.094 58.000 -0.533 0.000 1.255 264 F CB -0.137 38.352 39.000 -0.852 0.000 0.997 264 F HN 0.186 nan 8.300 nan 0.000 0.479 265 F N 1.060 120.985 119.950 -0.041 0.000 2.713 265 F HA 0.172 4.699 4.527 0.000 0.000 0.294 265 F C 0.430 176.151 175.800 -0.132 0.000 1.152 265 F CA -0.260 57.714 58.000 -0.043 0.000 1.385 265 F CB -0.641 38.458 39.000 0.166 0.000 0.981 265 F HN -0.063 nan 8.300 nan 0.000 0.514 266 D N -0.467 119.814 120.400 -0.198 0.000 2.911 266 D HA -0.297 4.343 4.640 0.000 0.000 0.227 266 D C 0.229 176.568 176.300 0.064 0.000 1.164 266 D CA 0.921 54.831 54.000 -0.149 0.000 0.782 266 D CB -1.800 38.987 40.800 -0.021 0.000 1.094 266 D HN 0.428 nan 8.370 nan 0.000 0.425 267 F N -2.956 117.120 119.950 0.211 0.000 3.084 267 F HA -0.380 4.147 4.527 0.000 0.000 0.286 267 F C 2.408 178.355 175.800 0.246 0.000 0.855 267 F CA 0.567 58.728 58.000 0.269 0.000 1.091 267 F CB -2.811 36.294 39.000 0.174 0.000 1.177 267 F HN 0.437 nan 8.300 nan 0.000 0.542 268 C N -2.400 117.053 119.300 0.256 0.000 2.403 268 C HA -0.215 4.245 4.460 0.000 0.000 0.279 268 C C 2.158 177.162 174.990 0.023 0.000 1.269 268 C CA 1.241 60.275 59.018 0.027 0.000 1.774 268 C CB -1.296 26.322 27.740 -0.204 0.000 1.993 268 C HN 0.530 nan 8.230 nan 0.000 0.496 269 Y N 2.670 123.016 120.300 0.077 0.000 2.457 269 Y HA 0.461 5.011 4.550 0.000 0.000 0.263 269 Y C 1.595 177.556 175.900 0.102 0.000 1.164 269 Y CA 0.074 58.125 58.100 -0.083 0.000 1.274 269 Y CB -0.785 37.355 38.460 -0.534 0.000 1.097 269 Y HN 0.759 nan 8.280 nan 0.000 0.523 270 G N 0.506 109.546 108.800 0.400 0.000 2.612 270 G HA2 -0.146 3.814 3.960 0.000 0.000 0.686 270 G HA3 -0.146 3.814 3.960 0.000 0.000 0.686 270 G C -1.111 174.059 174.900 0.449 0.000 1.274 270 G CA -1.162 44.138 45.100 0.333 0.000 0.849 270 G HN 0.116 nan 8.290 nan 0.000 0.595 271 K N 0.203 120.771 120.400 0.280 0.000 2.312 271 K HA 0.562 4.882 4.320 0.000 0.000 0.287 271 K C 0.641 177.397 176.600 0.261 0.000 1.062 271 K CA -0.526 55.927 56.287 0.277 0.000 0.934 271 K CB 0.539 33.067 32.500 0.046 0.000 1.027 271 K HN 0.542 nan 8.250 nan 0.000 0.478 272 L N 7.760 129.155 121.223 0.287 0.000 2.418 272 L HA 0.236 4.576 4.340 0.000 0.000 0.274 272 L C -1.963 174.976 176.870 0.115 0.000 1.135 272 L CA -1.978 52.926 54.840 0.106 0.000 0.870 272 L CB 0.889 42.893 42.059 -0.090 0.000 1.154 272 L HN 0.612 nan 8.230 nan 0.000 0.462 273 P HA 0.108 nan 4.420 nan 0.000 0.271 273 P C -1.457 175.897 177.300 0.090 0.000 1.233 273 P CA 0.381 63.566 63.100 0.141 0.000 0.764 273 P CB 0.268 32.053 31.700 0.142 0.000 0.825 274 Y N 1.839 122.285 120.300 0.245 0.000 2.524 274 Y HA 0.609 5.159 4.550 0.000 0.000 0.344 274 Y C 0.818 176.817 175.900 0.166 0.000 1.012 274 Y CA -0.930 57.304 58.100 0.223 0.000 1.068 274 Y CB 1.936 40.503 38.460 0.179 0.000 1.249 274 Y HN 0.146 nan 8.280 nan 0.000 0.468 275 R N 0.925 121.627 120.500 0.336 0.000 2.460 275 R HA 0.630 4.970 4.340 0.000 0.000 0.303 275 R C -0.575 175.861 176.300 0.226 0.000 0.968 275 R CA -0.286 55.933 56.100 0.199 0.000 0.889 275 R CB 1.613 31.932 30.300 0.033 0.000 1.123 275 R HN 0.695 nan 8.270 nan 0.000 0.455 276 S N 2.657 118.434 115.700 0.129 0.000 2.776 276 S HA 0.789 5.259 4.470 0.000 0.000 0.306 276 S C -1.243 173.482 174.600 0.208 0.000 1.114 276 S CA -0.674 57.600 58.200 0.123 0.000 0.973 276 S CB 0.589 63.781 63.200 -0.013 0.000 1.250 276 S HN 0.432 nan 8.310 nan 0.000 0.549 277 L N 1.100 122.481 121.223 0.262 0.000 2.506 277 L HA 0.512 4.852 4.340 0.000 0.000 0.257 277 L C -0.982 175.817 176.870 -0.118 0.000 0.964 277 L CA -0.511 54.337 54.840 0.014 0.000 0.836 277 L CB 2.220 44.178 42.059 -0.169 0.000 1.384 277 L HN 0.674 nan 8.230 nan 0.000 0.410 278 E N 1.725 121.817 120.200 -0.180 0.000 2.171 278 E HA 0.521 4.871 4.350 0.000 0.000 0.271 278 E C -1.762 174.743 176.600 -0.158 0.000 0.916 278 E CA -0.592 55.754 56.400 -0.090 0.000 0.774 278 E CB 1.256 30.965 29.700 0.015 0.000 1.128 278 E HN 0.334 nan 8.360 nan 0.000 0.403 279 F N 3.099 123.197 119.950 0.247 0.000 2.411 279 F HA 0.444 4.971 4.527 0.000 0.000 0.352 279 F C 0.532 176.419 175.800 0.144 0.000 1.123 279 F CA -0.865 57.234 58.000 0.165 0.000 1.044 279 F CB 1.346 40.405 39.000 0.097 0.000 1.135 279 F HN 0.246 nan 8.300 nan 0.000 0.461 280 R N 3.188 123.875 120.500 0.312 0.000 2.239 280 R HA 0.278 4.618 4.340 0.000 0.000 0.332 280 R C -0.562 175.835 176.300 0.161 0.000 0.988 280 R CA -0.539 55.711 56.100 0.251 0.000 0.859 280 R CB 0.399 30.874 30.300 0.292 0.000 1.148 280 R HN 0.649 nan 8.270 nan 0.000 0.482 281 H N 2.134 121.329 119.070 0.208 0.000 2.511 281 H HA 0.298 4.854 4.556 0.000 0.000 0.346 281 H C -0.289 175.103 175.328 0.106 0.000 1.128 281 H CA -0.003 56.141 56.048 0.160 0.000 1.342 281 H CB 1.648 31.470 29.762 0.100 0.000 1.470 281 H HN 0.507 nan 8.280 nan 0.000 0.546 282 E N 0.750 121.064 120.200 0.189 0.000 2.352 282 E HA 0.247 4.597 4.350 0.000 0.000 0.280 282 E C -1.140 175.413 176.600 -0.078 0.000 0.930 282 E CA -0.681 55.733 56.400 0.024 0.000 0.765 282 E CB 2.399 32.115 29.700 0.026 0.000 1.219 282 E HN 0.431 nan 8.360 nan 0.000 0.434 283 T N 1.707 116.138 114.554 -0.205 0.000 2.807 283 T HA 0.437 4.787 4.350 0.000 0.000 0.279 283 T C -1.095 173.400 174.700 -0.343 0.000 0.993 283 T CA -0.632 61.356 62.100 -0.186 0.000 0.970 283 T CB 0.591 69.398 68.868 -0.102 0.000 0.950 283 T HN 0.321 nan 8.240 nan 0.000 0.441 284 H N 0.742 119.817 119.070 0.008 0.000 2.524 284 H HA 0.339 4.895 4.556 0.000 0.000 0.353 284 H C -0.338 174.997 175.328 0.011 0.000 1.136 284 H CA -0.766 55.292 56.048 0.017 0.000 1.193 284 H CB 1.152 30.928 29.762 0.022 0.000 1.558 284 H HN 0.437 nan 8.280 nan 0.000 0.515 285 D N 1.922 122.406 120.400 0.140 0.000 2.767 285 D HA 0.086 4.726 4.640 0.000 0.000 0.231 285 D C -0.571 175.794 176.300 0.108 0.000 1.105 285 D CA 0.348 54.410 54.000 0.104 0.000 1.024 285 D CB -0.277 40.582 40.800 0.098 0.000 1.123 285 D HN 0.502 nan 8.370 nan 0.000 0.470 286 T N -0.553 114.062 114.554 0.101 0.000 2.830 286 T HA 0.164 4.514 4.350 0.000 0.000 0.322 286 T C 0.638 175.377 174.700 0.065 0.000 1.501 286 T CA -0.562 61.586 62.100 0.079 0.000 1.036 286 T CB 1.226 70.130 68.868 0.060 0.000 1.379 286 T HN 0.061 nan 8.240 nan 0.000 0.493 287 E N 0.786 121.019 120.200 0.054 0.000 2.216 287 E HA 0.037 4.387 4.350 0.000 0.000 0.192 287 E C 0.557 177.160 176.600 0.006 0.000 0.988 287 E CA 0.431 56.855 56.400 0.040 0.000 0.834 287 E CB 0.352 30.076 29.700 0.040 0.000 0.772 287 E HN 0.503 nan 8.360 nan 0.000 0.479 288 Q N 0.313 120.117 119.800 0.008 0.000 2.280 288 Q HA 0.160 4.500 4.340 0.000 0.000 0.259 288 Q C -0.678 175.332 176.000 0.016 0.000 0.964 288 Q CA -0.202 55.602 55.803 0.001 0.000 0.844 288 Q CB 1.634 30.369 28.738 -0.006 0.000 1.334 288 Q HN 0.083 nan 8.270 nan 0.000 0.423 289 L N 3.955 125.188 121.223 0.018 0.000 2.470 289 L HA 0.440 4.780 4.340 0.000 0.000 0.219 289 L C -0.763 176.103 176.870 -0.006 0.000 1.071 289 L CA 0.839 55.657 54.840 -0.036 0.000 0.850 289 L CB 0.755 42.746 42.059 -0.114 0.000 1.040 289 L HN 0.587 nan 8.230 nan 0.000 0.475 290 L N -0.200 121.061 121.223 0.063 0.000 2.354 290 L HA 0.440 4.780 4.340 0.000 0.000 0.264 290 L C -1.703 175.196 176.870 0.050 0.000 1.008 290 L CA -1.600 53.249 54.840 0.015 0.000 0.819 290 L CB 1.623 43.635 42.059 -0.078 0.000 1.339 290 L HN -0.264 nan 8.230 nan 0.000 0.420 291 P HA 0.021 nan 4.420 nan 0.000 0.236 291 P C 0.077 177.279 177.300 -0.164 0.000 1.177 291 P CA 0.655 63.732 63.100 -0.038 0.000 0.773 291 P CB 0.364 32.036 31.700 -0.047 0.000 0.878 292 T N -5.841 108.467 114.554 -0.409 0.000 2.754 292 T HA 0.523 4.873 4.350 0.000 0.000 0.296 292 T C 1.361 175.581 174.700 -0.801 0.000 1.205 292 T CA -0.138 61.613 62.100 -0.581 0.000 1.009 292 T CB 0.771 69.444 68.868 -0.325 0.000 1.368 292 T HN -0.113 nan 8.240 nan 0.000 0.509 293 G N 0.441 108.966 108.800 -0.460 0.000 2.476 293 G HA2 0.204 4.164 3.960 0.000 0.000 0.218 293 G HA3 0.204 4.164 3.960 0.000 0.000 0.218 293 G C 0.336 175.180 174.900 -0.094 0.000 1.164 293 G CA 1.114 46.158 45.100 -0.092 0.000 0.768 293 G HN 0.918 nan 8.290 nan 0.000 0.560 294 T N -0.945 113.505 114.554 -0.172 0.000 2.912 294 T HA 0.526 4.876 4.350 0.000 0.000 0.299 294 T C -1.204 173.373 174.700 -0.205 0.000 1.052 294 T CA -0.494 61.516 62.100 -0.151 0.000 0.996 294 T CB 2.877 71.713 68.868 -0.053 0.000 1.070 294 T HN -0.035 nan 8.240 nan 0.000 0.465 295 V N 3.592 123.404 119.914 -0.170 0.000 2.409 295 V HA 0.478 4.598 4.120 0.000 0.000 0.291 295 V C -0.485 175.487 176.094 -0.203 0.000 1.020 295 V CA -1.016 61.153 62.300 -0.217 0.000 0.848 295 V CB 1.716 33.408 31.823 -0.217 0.000 0.990 295 V HN 0.747 nan 8.190 nan 0.000 0.430 296 N N 2.865 121.424 118.700 -0.236 0.000 2.509 296 N HA 0.495 5.235 4.740 0.000 0.000 0.287 296 N C -1.146 174.212 175.510 -0.253 0.000 1.121 296 N CA -0.276 52.736 53.050 -0.065 0.000 0.977 296 N CB 1.132 39.610 38.487 -0.016 0.000 1.167 296 N HN 0.582 nan 8.380 nan 0.000 0.476 297 Y N 1.091 121.510 120.300 0.198 0.000 2.805 297 Y HA 0.311 4.861 4.550 0.000 0.000 0.339 297 Y C -1.542 174.415 175.900 0.096 0.000 1.012 297 Y CA -1.626 56.548 58.100 0.124 0.000 1.262 297 Y CB 1.646 40.185 38.460 0.131 0.000 1.100 297 Y HN 0.530 nan 8.280 nan 0.000 0.559 298 P HA -0.074 nan 4.420 nan 0.000 0.221 298 P C 0.290 177.613 177.300 0.039 0.000 1.150 298 P CA 1.469 64.659 63.100 0.149 0.000 0.800 298 P CB 0.480 32.187 31.700 0.012 0.000 0.787 299 N N -1.363 117.345 118.700 0.013 0.000 2.240 299 N HA 0.124 4.864 4.740 0.000 0.000 0.240 299 N C -0.560 174.902 175.510 -0.080 0.000 1.277 299 N CA 0.134 53.157 53.050 -0.044 0.000 0.873 299 N CB 1.121 39.564 38.487 -0.075 0.000 1.222 299 N HN 0.137 nan 8.380 nan 0.000 0.507 300 D N 0.082 120.441 120.400 -0.068 0.000 2.661 300 D HA 0.334 4.974 4.640 0.000 0.000 0.228 300 D C -0.537 175.584 176.300 -0.298 0.000 1.210 300 D CA -0.114 53.727 54.000 -0.265 0.000 0.826 300 D CB 2.075 42.680 40.800 -0.326 0.000 1.542 300 D HN -0.173 nan 8.370 nan 0.000 0.447 301 Y N -0.595 119.496 120.300 -0.347 0.000 2.503 301 Y HA -0.258 4.292 4.550 0.000 0.000 0.022 301 Y C 1.073 176.682 175.900 -0.484 0.000 1.698 301 Y CA 0.192 57.950 58.100 -0.569 0.000 1.422 301 Y CB -1.012 36.696 38.460 -1.252 0.000 2.067 301 Y HN 0.510 nan 8.280 nan 0.000 0.253 302 A N 0.306 122.987 122.820 -0.232 0.000 2.072 302 A HA 0.148 4.468 4.320 0.000 0.000 0.216 302 A C 0.242 177.742 177.584 -0.139 0.000 1.156 302 A CA 1.114 53.110 52.037 -0.068 0.000 0.701 302 A CB -0.591 18.515 19.000 0.177 0.000 0.816 302 A HN 0.634 nan 8.150 nan 0.000 0.458 303 Y N -1.742 118.409 120.300 -0.247 0.000 2.316 303 Y HA 0.501 5.051 4.550 0.000 0.000 0.324 303 Y C 1.438 177.223 175.900 -0.191 0.000 1.267 303 Y CA -0.310 57.526 58.100 -0.441 0.000 1.311 303 Y CB 0.105 38.157 38.460 -0.680 0.000 1.267 303 Y HN 0.030 nan 8.280 nan 0.000 0.516 304 T N -1.366 113.174 114.554 -0.023 0.000 3.009 304 T HA 0.200 4.550 4.350 0.000 0.000 0.258 304 T C 0.285 175.129 174.700 0.240 0.000 1.063 304 T CA 0.471 62.512 62.100 -0.098 0.000 1.139 304 T CB -0.156 68.454 68.868 -0.430 0.000 0.890 304 T HN 0.860 nan 8.240 nan 0.000 0.471 305 R N -0.376 120.296 120.500 0.287 0.000 2.712 305 R HA 0.628 4.968 4.340 0.000 0.000 0.272 305 R C -2.307 174.034 176.300 0.068 0.000 1.032 305 R CA -1.065 55.207 56.100 0.287 0.000 0.874 305 R CB 1.307 31.715 30.300 0.180 0.000 1.256 305 R HN 0.024 nan 8.270 nan 0.000 0.468 306 V N 0.581 120.469 119.914 -0.044 0.000 2.555 306 V HA 0.614 4.734 4.120 0.000 0.000 0.302 306 V C -0.313 175.595 176.094 -0.310 0.000 1.038 306 V CA -0.821 61.231 62.300 -0.412 0.000 0.887 306 V CB 1.753 33.237 31.823 -0.565 0.000 0.991 306 V HN 0.808 nan 8.190 nan 0.000 0.434 307 S N 2.384 117.844 115.700 -0.400 0.000 2.513 307 S HA 0.573 5.043 4.470 0.000 0.000 0.299 307 S C -0.671 173.595 174.600 -0.557 0.000 1.087 307 S CA -0.643 57.314 58.200 -0.405 0.000 1.012 307 S CB 1.888 64.843 63.200 -0.408 0.000 1.044 307 S HN 0.883 nan 8.310 nan 0.000 0.485 308 E N 1.756 121.714 120.200 -0.402 0.000 2.155 308 E HA 0.340 4.691 4.350 0.000 0.000 0.264 308 E C -0.432 176.028 176.600 -0.234 0.000 0.886 308 E CA -0.428 55.806 56.400 -0.277 0.000 0.752 308 E CB 0.514 30.245 29.700 0.052 0.000 1.133 308 E HN 0.599 nan 8.360 nan 0.000 0.414 309 F N 3.268 123.188 119.950 -0.049 0.000 2.186 309 F HA -0.056 4.471 4.527 0.000 0.000 0.299 309 F C 2.091 177.813 175.800 -0.130 0.000 1.090 309 F CA 0.650 58.565 58.000 -0.142 0.000 1.307 309 F CB 0.015 38.853 39.000 -0.270 0.000 1.019 309 F HN 0.441 nan 8.300 nan 0.000 0.489 310 K N -0.360 120.059 120.400 0.032 0.000 2.113 310 K HA -0.218 4.102 4.320 0.000 0.000 0.208 310 K C 1.854 178.398 176.600 -0.093 0.000 1.047 310 K CA 1.472 57.723 56.287 -0.061 0.000 0.928 310 K CB -0.385 32.052 32.500 -0.105 0.000 0.716 310 K HN 0.376 nan 8.250 nan 0.000 0.446 311 H N 0.031 119.084 119.070 -0.029 0.000 2.422 311 H HA -0.097 4.459 4.556 0.000 0.000 0.298 311 H C 2.081 177.310 175.328 -0.163 0.000 1.098 311 H CA 1.380 57.424 56.048 -0.006 0.000 1.315 311 H CB 0.048 29.849 29.762 0.064 0.000 1.382 311 H HN 0.226 nan 8.280 nan 0.000 0.523 312 I N 0.251 120.758 120.570 -0.105 0.000 2.494 312 I HA -0.138 4.032 4.170 0.000 0.000 0.250 312 I C 2.514 178.424 176.117 -0.345 0.000 1.112 312 I CA 1.313 62.359 61.300 -0.423 0.000 1.438 312 I CB -0.024 37.947 38.000 -0.049 0.000 1.111 312 I HN 0.231 nan 8.210 nan 0.000 0.431 313 T N -2.205 112.262 114.554 -0.146 0.000 3.067 313 T HA 0.166 4.516 4.350 0.000 0.000 0.257 313 T C 1.694 176.342 174.700 -0.086 0.000 1.105 313 T CA 0.631 62.669 62.100 -0.103 0.000 1.104 313 T CB 0.284 69.091 68.868 -0.100 0.000 0.925 313 T HN 0.481 nan 8.240 nan 0.000 0.498 314 G N 1.235 109.983 108.800 -0.086 0.000 2.168 314 G HA2 -0.331 3.629 3.960 0.000 0.000 0.263 314 G HA3 -0.331 3.629 3.960 0.000 0.000 0.263 314 G C -0.079 174.810 174.900 -0.018 0.000 0.977 314 G CA 0.424 45.501 45.100 -0.039 0.000 0.659 314 G HN 0.927 nan 8.290 nan 0.000 0.533 315 Q N 0.076 119.862 119.800 -0.024 0.000 2.361 315 Q HA 0.295 4.635 4.340 0.000 0.000 0.276 315 Q C 0.692 176.713 176.000 0.036 0.000 1.022 315 Q CA -0.164 55.647 55.803 0.013 0.000 0.898 315 Q CB 0.345 29.083 28.738 0.000 0.000 1.246 315 Q HN 0.552 nan 8.270 nan 0.000 0.410 316 R N 3.359 123.902 120.500 0.071 0.000 2.294 316 R HA 0.297 4.637 4.340 0.000 0.000 0.319 316 R C -1.368 175.025 176.300 0.155 0.000 0.984 316 R CA -0.355 55.795 56.100 0.082 0.000 0.861 316 R CB 0.849 31.183 30.300 0.057 0.000 1.104 316 R HN 0.746 nan 8.270 nan 0.000 0.451 317 H N 2.854 121.942 119.070 0.030 0.000 3.068 317 H HA 0.062 4.618 4.556 0.000 0.000 0.342 317 H C -0.091 175.265 175.328 0.046 0.000 1.284 317 H CA -0.464 55.610 56.048 0.042 0.000 1.181 317 H CB 1.316 31.067 29.762 -0.019 0.000 1.898 317 H HN 0.938 nan 8.280 nan 0.000 0.540 318 H N 1.275 120.312 119.070 -0.056 0.000 2.551 318 H HA 0.221 4.777 4.556 0.000 0.000 0.266 318 H C -0.343 175.086 175.328 0.168 0.000 0.977 318 H CA 0.010 56.079 56.048 0.034 0.000 1.163 318 H CB 1.104 30.839 29.762 -0.046 0.000 1.381 318 H HN 0.420 nan 8.280 nan 0.000 0.581 319 Q N 0.173 119.998 119.800 0.042 0.000 2.873 319 Q HA 0.508 4.848 4.340 0.000 0.000 0.297 319 Q C -0.873 175.130 176.000 0.004 0.000 1.064 319 Q CA -0.986 54.823 55.803 0.010 0.000 0.816 319 Q CB 2.613 31.286 28.738 -0.109 0.000 1.481 319 Q HN 0.158 nan 8.270 nan 0.000 0.488 320 T N -0.252 114.282 114.554 -0.032 0.000 3.041 320 T HA 0.450 4.800 4.350 0.000 0.000 0.321 320 T C -1.557 173.149 174.700 0.010 0.000 1.184 320 T CA -0.382 61.702 62.100 -0.026 0.000 1.050 320 T CB 1.499 70.382 68.868 0.025 0.000 1.159 320 T HN 0.430 nan 8.240 nan 0.000 0.469 321 S N 2.123 117.831 115.700 0.014 0.000 2.501 321 S HA 0.820 5.290 4.470 0.000 0.000 0.301 321 S C -0.136 174.543 174.600 0.131 0.000 1.096 321 S CA -0.646 57.607 58.200 0.089 0.000 1.063 321 S CB 1.418 64.672 63.200 0.090 0.000 1.042 321 S HN 0.931 nan 8.310 nan 0.000 0.494 322 V N 0.429 120.406 119.914 0.106 0.000 3.126 322 V HA 0.970 5.090 4.120 0.000 0.000 0.314 322 V C -0.786 175.279 176.094 -0.047 0.000 1.138 322 V CA -0.790 61.459 62.300 -0.084 0.000 1.034 322 V CB 1.791 33.530 31.823 -0.140 0.000 1.075 322 V HN 0.613 nan 8.190 nan 0.000 0.442 323 V N 1.911 121.656 119.914 -0.281 0.000 2.668 323 V HA 0.635 4.755 4.120 0.000 0.000 0.304 323 V C -1.669 174.225 176.094 -0.335 0.000 1.071 323 V CA -0.388 61.770 62.300 -0.235 0.000 0.894 323 V CB 1.900 33.589 31.823 -0.222 0.000 1.008 323 V HN 0.889 nan 8.190 nan 0.000 0.425 324 Y N 3.784 123.971 120.300 -0.188 0.000 2.323 324 Y HA 0.569 5.119 4.550 0.000 0.000 0.331 324 Y C 0.543 176.345 175.900 -0.164 0.000 1.092 324 Y CA -0.248 57.662 58.100 -0.317 0.000 1.150 324 Y CB 1.534 39.656 38.460 -0.563 0.000 1.200 324 Y HN 0.591 nan 8.280 nan 0.000 0.472 325 E N 2.544 122.702 120.200 -0.070 0.000 2.156 325 E HA 0.302 4.652 4.350 0.000 0.000 0.279 325 E C -1.689 174.794 176.600 -0.196 0.000 0.965 325 E CA -0.658 55.710 56.400 -0.053 0.000 0.789 325 E CB 0.923 30.633 29.700 0.017 0.000 1.098 325 E HN 0.459 nan 8.360 nan 0.000 0.397 326 Y N 3.265 123.538 120.300 -0.046 0.000 2.334 326 Y HA 0.304 4.854 4.550 0.000 0.000 0.336 326 Y C -2.203 173.636 175.900 -0.101 0.000 0.960 326 Y CA -2.983 55.098 58.100 -0.031 0.000 1.164 326 Y CB 1.149 39.607 38.460 -0.003 0.000 1.155 326 Y HN 0.412 nan 8.280 nan 0.000 0.478 327 P HA 0.199 nan 4.420 nan 0.000 0.271 327 P C -0.449 176.849 177.300 -0.003 0.000 1.216 327 P CA -0.182 62.882 63.100 -0.060 0.000 0.771 327 P CB 0.751 32.363 31.700 -0.146 0.000 0.864 328 R N 1.851 122.350 120.500 -0.002 0.000 2.744 328 R HA 0.579 4.919 4.340 0.000 0.000 0.279 328 R C 0.780 177.095 176.300 0.025 0.000 0.977 328 R CA -0.998 55.114 56.100 0.019 0.000 0.906 328 R CB 1.419 31.736 30.300 0.028 0.000 1.197 328 R HN 0.389 nan 8.270 nan 0.000 0.463 329 A N 1.536 124.375 122.820 0.032 0.000 1.930 329 A HA 0.026 4.346 4.320 0.000 0.000 0.215 329 A C 0.180 177.795 177.584 0.051 0.000 1.176 329 A CA 1.060 53.127 52.037 0.049 0.000 0.632 329 A CB 0.070 19.098 19.000 0.047 0.000 0.819 329 A HN 0.590 nan 8.150 nan 0.000 0.445 330 E N -1.894 118.327 120.200 0.035 0.000 2.202 330 E HA 0.566 4.916 4.350 0.000 0.000 0.272 330 E C 0.140 176.747 176.600 0.013 0.000 0.951 330 E CA 0.662 57.078 56.400 0.027 0.000 0.813 330 E CB 1.700 31.412 29.700 0.021 0.000 1.151 330 E HN 0.688 nan 8.360 nan 0.000 0.398 331 G N 1.960 110.757 108.800 -0.005 0.000 2.346 331 G HA2 -0.063 3.897 3.960 0.000 0.000 0.294 331 G HA3 -0.063 3.897 3.960 0.000 0.000 0.294 331 G C -1.423 173.404 174.900 -0.121 0.000 1.294 331 G CA -1.120 43.959 45.100 -0.036 0.000 0.962 331 G HN 0.470 nan 8.290 nan 0.000 0.508 332 D N 2.369 122.648 120.400 -0.202 0.000 2.533 332 D HA 0.310 4.950 4.640 0.000 0.000 0.236 332 D C -1.665 174.250 176.300 -0.641 0.000 1.137 332 D CA 0.131 53.909 54.000 -0.371 0.000 0.867 332 D CB 0.951 41.532 40.800 -0.365 0.000 1.170 332 D HN 0.254 nan 8.370 nan 0.000 0.474 333 P HA 0.010 nan 4.420 nan 0.000 0.270 333 P C -0.306 176.824 177.300 -0.283 0.000 1.242 333 P CA 0.281 63.191 63.100 -0.316 0.000 0.768 333 P CB 0.232 31.608 31.700 -0.540 0.000 0.820 334 Y N 1.771 122.128 120.300 0.096 0.000 2.607 334 Y HA 0.158 4.708 4.550 0.000 0.000 0.276 334 Y C 0.485 176.281 175.900 -0.174 0.000 1.117 334 Y CA -0.199 57.878 58.100 -0.038 0.000 1.273 334 Y CB 0.420 38.873 38.460 -0.012 0.000 1.282 334 Y HN 0.209 nan 8.280 nan 0.000 0.514 335 Y N 0.680 121.095 120.300 0.193 0.000 2.425 335 Y HA 0.439 4.989 4.550 0.000 0.000 0.344 335 Y C -2.658 173.300 175.900 0.097 0.000 0.969 335 Y CA -3.781 54.337 58.100 0.030 0.000 1.052 335 Y CB 0.953 39.311 38.460 -0.169 0.000 1.215 335 Y HN -0.207 nan 8.280 nan 0.000 0.451 336 P HA 0.126 nan 4.420 nan 0.000 0.272 336 P C -0.795 176.395 177.300 -0.184 0.000 1.230 336 P CA -0.292 62.489 63.100 -0.531 0.000 0.788 336 P CB 0.845 31.909 31.700 -1.059 0.000 0.949 337 V N 3.874 123.699 119.914 -0.150 0.000 2.257 337 V HA 0.234 4.354 4.120 0.000 0.000 0.269 337 V C -2.206 173.858 176.094 -0.049 0.000 1.040 337 V CA -1.762 60.566 62.300 0.047 0.000 0.813 337 V CB 0.752 32.683 31.823 0.180 0.000 1.065 337 V HN 0.493 nan 8.190 nan 0.000 0.457 338 P HA 0.309 nan 4.420 nan 0.000 0.269 338 P C -0.321 176.935 177.300 -0.074 0.000 1.263 338 P CA 0.086 63.137 63.100 -0.081 0.000 0.813 338 P CB 0.209 31.865 31.700 -0.073 0.000 0.868 339 R N 2.723 123.226 120.500 0.005 0.000 2.709 339 R HA 0.376 4.717 4.340 0.000 0.000 0.270 339 R C -2.833 173.487 176.300 0.034 0.000 1.038 339 R CA -1.801 54.298 56.100 -0.001 0.000 0.872 339 R CB -0.142 30.149 30.300 -0.015 0.000 1.259 339 R HN -0.071 nan 8.270 nan 0.000 0.473 340 P HA -0.301 nan 4.420 nan 0.000 0.216 340 P C 0.952 178.270 177.300 0.030 0.000 1.157 340 P CA 2.162 65.276 63.100 0.023 0.000 0.880 340 P CB 0.070 31.776 31.700 0.009 0.000 0.791 341 E N -1.209 119.008 120.200 0.028 0.000 2.204 341 E HA -0.175 4.175 4.350 0.000 0.000 0.194 341 E C 1.410 178.034 176.600 0.040 0.000 0.989 341 E CA 1.022 57.438 56.400 0.027 0.000 0.824 341 E CB -0.708 29.008 29.700 0.025 0.000 0.756 341 E HN 0.188 nan 8.360 nan 0.000 0.477 342 N N 1.293 120.034 118.700 0.069 0.000 2.290 342 N HA 0.029 4.769 4.740 0.000 0.000 0.179 342 N C 1.804 177.379 175.510 0.108 0.000 1.016 342 N CA 1.373 54.478 53.050 0.093 0.000 0.871 342 N CB -0.296 38.301 38.487 0.183 0.000 0.987 342 N HN 0.319 nan 8.380 nan 0.000 0.431 343 A N 1.126 124.028 122.820 0.137 0.000 1.933 343 A HA -0.182 4.138 4.320 0.000 0.000 0.218 343 A C 2.133 179.776 177.584 0.099 0.000 1.175 343 A CA 1.654 53.788 52.037 0.161 0.000 0.628 343 A CB -0.527 18.549 19.000 0.126 0.000 0.814 343 A HN 0.434 nan 8.150 nan 0.000 0.444 344 E N -0.351 119.872 120.200 0.039 0.000 2.106 344 E HA -0.137 4.213 4.350 0.000 0.000 0.192 344 E C 1.930 178.496 176.600 -0.057 0.000 0.984 344 E CA 0.933 57.322 56.400 -0.018 0.000 0.806 344 E CB -0.187 29.495 29.700 -0.029 0.000 0.750 344 E HN 0.584 nan 8.360 nan 0.000 0.458 345 L N 0.104 121.315 121.223 -0.021 0.000 2.005 345 L HA -0.182 4.158 4.340 0.000 0.000 0.207 345 L C 2.472 179.352 176.870 0.017 0.000 1.072 345 L CA 1.764 56.591 54.840 -0.022 0.000 0.744 345 L CB -0.501 41.587 42.059 0.049 0.000 0.895 345 L HN 0.343 nan 8.230 nan 0.000 0.433 346 Y N 1.087 121.335 120.300 -0.087 0.000 2.207 346 Y HA -0.342 4.208 4.550 0.000 0.000 0.287 346 Y C 2.582 178.480 175.900 -0.002 0.000 1.156 346 Y CA 2.116 60.178 58.100 -0.063 0.000 1.182 346 Y CB -0.274 38.051 38.460 -0.225 0.000 0.979 346 Y HN 0.092 nan 8.280 nan 0.000 0.521 347 K N 0.457 120.734 120.400 -0.206 0.000 2.113 347 K HA -0.216 4.104 4.320 0.000 0.000 0.208 347 K C 1.946 178.340 176.600 -0.343 0.000 1.047 347 K CA 1.987 58.103 56.287 -0.285 0.000 0.928 347 K CB -0.044 32.380 32.500 -0.126 0.000 0.716 347 K HN 0.381 nan 8.250 nan 0.000 0.446 348 K N -0.945 119.247 120.400 -0.348 0.000 2.062 348 K HA -0.135 4.186 4.320 0.000 0.000 0.205 348 K C 2.075 178.502 176.600 -0.288 0.000 1.051 348 K CA 1.551 57.576 56.287 -0.437 0.000 0.941 348 K CB -0.243 31.736 32.500 -0.868 0.000 0.719 348 K HN 0.208 nan 8.250 nan 0.000 0.440 349 Y N 1.672 121.858 120.300 -0.190 0.000 2.293 349 Y HA -0.177 4.373 4.550 0.000 0.000 0.291 349 Y C 2.540 178.138 175.900 -0.504 0.000 1.137 349 Y CA 1.100 59.026 58.100 -0.290 0.000 1.202 349 Y CB 0.031 38.423 38.460 -0.113 0.000 0.990 349 Y HN 0.209 nan 8.280 nan 0.000 0.537 350 E N 0.316 120.207 120.200 -0.516 0.000 2.150 350 E HA -0.210 4.141 4.350 0.000 0.000 0.193 350 E C 2.241 178.650 176.600 -0.317 0.000 0.985 350 E CA 0.861 56.941 56.400 -0.533 0.000 0.814 350 E CB -0.103 29.138 29.700 -0.765 0.000 0.752 350 E HN 0.449 nan 8.360 nan 0.000 0.466 351 A N 0.919 123.572 122.820 -0.279 0.000 1.929 351 A HA -0.083 4.237 4.320 0.000 0.000 0.216 351 A C 2.150 179.625 177.584 -0.182 0.000 1.176 351 A CA 0.710 52.636 52.037 -0.185 0.000 0.628 351 A CB -0.447 18.458 19.000 -0.158 0.000 0.816 351 A HN 0.274 nan 8.150 nan 0.000 0.444 352 L N -0.799 120.241 121.223 -0.305 0.000 2.093 352 L HA -0.183 4.157 4.340 0.000 0.000 0.208 352 L C 3.091 179.849 176.870 -0.186 0.000 1.085 352 L CA 1.056 55.658 54.840 -0.396 0.000 0.755 352 L CB -0.647 40.762 42.059 -1.082 0.000 0.904 352 L HN 0.441 nan 8.230 nan 0.000 0.435 353 A N 0.068 122.711 122.820 -0.295 0.000 1.902 353 A HA -0.220 4.100 4.320 0.000 0.000 0.217 353 A C 1.856 179.430 177.584 -0.017 0.000 1.181 353 A CA 1.960 53.807 52.037 -0.317 0.000 0.623 353 A CB -0.484 18.003 19.000 -0.854 0.000 0.818 353 A HN 0.351 nan 8.150 nan 0.000 0.443 354 D N -0.152 120.225 120.400 -0.038 0.000 2.264 354 D HA 0.063 4.703 4.640 0.000 0.000 0.208 354 D C 1.777 178.122 176.300 0.074 0.000 0.966 354 D CA 1.241 55.265 54.000 0.040 0.000 0.864 354 D CB -0.162 40.641 40.800 0.004 0.000 0.933 354 D HN 0.460 nan 8.370 nan 0.000 0.499 355 A N 0.243 123.102 122.820 0.066 0.000 2.267 355 A HA 0.438 4.758 4.320 0.000 0.000 0.213 355 A C 1.237 178.910 177.584 0.149 0.000 1.192 355 A CA 0.205 52.293 52.037 0.085 0.000 0.851 355 A CB -0.014 19.015 19.000 0.049 0.000 0.881 355 A HN 0.132 nan 8.150 nan 0.000 0.494 356 A N 0.521 123.479 122.820 0.229 0.000 2.545 356 A HA 0.246 4.566 4.320 0.000 0.000 0.253 356 A C 1.075 178.775 177.584 0.194 0.000 1.074 356 A CA -0.015 52.198 52.037 0.293 0.000 0.760 356 A CB 0.028 19.310 19.000 0.470 0.000 1.005 356 A HN 0.589 nan 8.150 nan 0.000 0.506 357 Q N 1.738 121.623 119.800 0.143 0.000 1.990 357 Q HA -0.141 4.199 4.340 0.000 0.000 0.200 357 Q C -0.148 175.891 176.000 0.065 0.000 0.980 357 Q CA 1.823 57.686 55.803 0.099 0.000 0.832 357 Q CB 0.015 28.797 28.738 0.074 0.000 0.897 357 Q HN 0.900 nan 8.270 nan 0.000 0.427 358 D N -0.104 120.283 120.400 -0.022 0.000 2.891 358 D HA 0.218 4.858 4.640 0.000 0.000 0.312 358 D C -1.418 174.536 176.300 -0.577 0.000 1.354 358 D CA 0.019 53.858 54.000 -0.269 0.000 0.838 358 D CB 1.037 41.742 40.800 -0.158 0.000 1.117 358 D HN -0.135 nan 8.370 nan 0.000 0.473 359 V N 0.253 119.994 119.914 -0.287 0.000 2.638 359 V HA 0.516 4.636 4.120 0.000 0.000 0.306 359 V C 0.064 176.155 176.094 -0.005 0.000 1.052 359 V CA -0.709 61.431 62.300 -0.266 0.000 0.885 359 V CB 2.266 33.927 31.823 -0.271 0.000 0.999 359 V HN 0.022 nan 8.190 nan 0.000 0.424 360 T N 4.834 119.409 114.554 0.034 0.000 2.792 360 T HA 0.668 5.018 4.350 0.000 0.000 0.280 360 T C -0.774 173.913 174.700 -0.022 0.000 0.990 360 T CA -0.137 62.077 62.100 0.191 0.000 0.960 360 T CB 0.662 69.712 68.868 0.303 0.000 0.939 360 T HN 0.283 nan 8.240 nan 0.000 0.439 361 F N 2.438 122.444 119.950 0.094 0.000 2.408 361 F HA 0.716 5.243 4.527 0.000 0.000 0.344 361 F C 0.313 176.180 175.800 0.111 0.000 1.112 361 F CA -0.829 57.229 58.000 0.097 0.000 1.096 361 F CB 1.462 40.542 39.000 0.134 0.000 1.129 361 F HN 0.262 nan 8.300 nan 0.000 0.486 362 V N 2.284 122.323 119.914 0.208 0.000 3.000 362 V HA 0.878 4.998 4.120 0.000 0.000 0.300 362 V C -0.527 175.643 176.094 0.126 0.000 1.251 362 V CA 0.293 62.696 62.300 0.171 0.000 0.972 362 V CB 1.456 33.356 31.823 0.127 0.000 1.065 362 V HN 1.282 nan 8.190 nan 0.000 0.431 363 G N 4.701 113.605 108.800 0.173 0.000 2.479 363 G HA2 -0.069 3.891 3.960 0.000 0.000 0.686 363 G HA3 -0.069 3.891 3.960 0.000 0.000 0.686 363 G C 0.104 175.110 174.900 0.176 0.000 1.295 363 G CA 0.228 45.427 45.100 0.165 0.000 0.922 363 G HN 1.152 nan 8.290 nan 0.000 0.582 364 R N -0.585 120.018 120.500 0.173 0.000 2.080 364 R HA -0.031 4.309 4.340 0.000 0.000 0.236 364 R C 2.522 178.900 176.300 0.130 0.000 1.137 364 R CA 2.247 58.435 56.100 0.147 0.000 0.943 364 R CB -0.375 30.017 30.300 0.154 0.000 0.846 364 R HN 0.533 nan 8.270 nan 0.000 0.431 365 L N -0.655 120.645 121.223 0.128 0.000 2.095 365 L HA 0.040 4.380 4.340 0.000 0.000 0.204 365 L C 2.629 179.662 176.870 0.272 0.000 1.080 365 L CA 0.942 55.898 54.840 0.193 0.000 0.759 365 L CB -0.470 41.577 42.059 -0.019 0.000 0.914 365 L HN 0.230 nan 8.230 nan 0.000 0.439 366 A N 0.001 122.933 122.820 0.186 0.000 2.067 366 A HA -0.138 4.182 4.320 0.000 0.000 0.219 366 A C 2.102 179.923 177.584 0.396 0.000 1.158 366 A CA 1.968 54.199 52.037 0.323 0.000 0.661 366 A CB -0.671 18.468 19.000 0.232 0.000 0.801 366 A HN 0.517 nan 8.150 nan 0.000 0.452 367 T N -7.724 106.984 114.554 0.257 0.000 3.084 367 T HA 0.218 4.568 4.350 0.000 0.000 0.270 367 T C 0.290 174.874 174.700 -0.193 0.000 1.008 367 T CA 0.179 62.386 62.100 0.179 0.000 0.900 367 T CB -0.349 68.629 68.868 0.182 0.000 1.084 367 T HN 0.639 nan 8.240 nan 0.000 0.538 368 Y N 2.274 122.416 120.300 -0.263 0.000 3.234 368 Y HA -0.253 4.297 4.550 0.000 0.000 0.207 368 Y C -0.335 175.356 175.900 -0.349 0.000 1.316 368 Y CA -0.021 57.852 58.100 -0.379 0.000 1.309 368 Y CB -1.756 36.202 38.460 -0.837 0.000 1.408 368 Y HN 0.449 nan 8.280 nan 0.000 0.544 369 R N 0.963 121.289 120.500 -0.291 0.000 2.534 369 R HA 0.259 4.599 4.340 0.000 0.000 0.301 369 R C -0.722 175.471 176.300 -0.178 0.000 0.961 369 R CA -1.154 54.715 56.100 -0.385 0.000 0.871 369 R CB 1.023 30.828 30.300 -0.825 0.000 1.170 369 R HN 0.148 nan 8.270 nan 0.000 0.446 370 Y N 4.228 124.421 120.300 -0.179 0.000 2.604 370 Y HA 0.046 4.596 4.550 0.000 0.000 0.341 370 Y C -0.976 175.024 175.900 0.167 0.000 1.249 370 Y CA -0.450 57.678 58.100 0.047 0.000 1.926 370 Y CB -0.495 38.039 38.460 0.124 0.000 1.941 370 Y HN 0.367 nan 8.280 nan 0.000 0.426 371 Y N 2.164 122.641 120.300 0.296 0.000 2.387 371 Y HA 0.295 4.845 4.550 0.000 0.000 0.330 371 Y C 0.673 176.655 175.900 0.136 0.000 1.133 371 Y CA -1.562 56.632 58.100 0.157 0.000 1.152 371 Y CB 0.857 39.380 38.460 0.106 0.000 1.215 371 Y HN 0.342 nan 8.280 nan 0.000 0.466 372 N N 1.924 120.733 118.700 0.181 0.000 2.413 372 N HA 0.218 4.958 4.740 0.000 0.000 0.266 372 N C 1.205 176.660 175.510 -0.092 0.000 1.238 372 N CA -0.277 52.782 53.050 0.015 0.000 0.972 372 N CB 0.668 39.085 38.487 -0.117 0.000 1.210 372 N HN 0.648 nan 8.380 nan 0.000 0.547 373 M N 0.297 119.792 119.600 -0.174 0.000 2.108 373 M HA -0.187 4.293 4.480 0.000 0.000 0.261 373 M C 1.435 177.534 176.300 -0.336 0.000 1.066 373 M CA 1.509 56.627 55.300 -0.303 0.000 1.107 373 M CB -0.336 32.074 32.600 -0.317 0.000 1.356 373 M HN 0.561 nan 8.290 nan 0.000 0.406 374 D N -0.105 120.113 120.400 -0.304 0.000 2.178 374 D HA -0.208 4.432 4.640 0.000 0.000 0.201 374 D C 1.633 177.807 176.300 -0.210 0.000 0.980 374 D CA 1.329 55.211 54.000 -0.196 0.000 0.842 374 D CB -0.531 40.053 40.800 -0.359 0.000 0.948 374 D HN 0.506 nan 8.370 nan 0.000 0.472 375 Q N 0.248 119.866 119.800 -0.304 0.000 2.123 375 Q HA -0.038 4.302 4.340 0.000 0.000 0.199 375 Q C 2.643 178.381 176.000 -0.436 0.000 0.966 375 Q CA 0.894 56.409 55.803 -0.479 0.000 0.845 375 Q CB 0.169 28.432 28.738 -0.791 0.000 0.907 375 Q HN 0.196 nan 8.270 nan 0.000 0.439 376 V N 0.274 120.052 119.914 -0.226 0.000 2.343 376 V HA -0.218 3.902 4.120 0.000 0.000 0.247 376 V C 2.230 178.323 176.094 -0.002 0.000 1.051 376 V CA 1.311 63.601 62.300 -0.017 0.000 1.036 376 V CB -0.407 31.480 31.823 0.108 0.000 0.654 376 V HN 0.177 nan 8.190 nan 0.000 0.451 377 V N 0.381 120.272 119.914 -0.038 0.000 2.332 377 V HA -0.280 3.840 4.120 0.000 0.000 0.248 377 V C 2.692 178.759 176.094 -0.044 0.000 1.055 377 V CA 2.136 64.442 62.300 0.010 0.000 1.038 377 V CB -1.083 30.771 31.823 0.053 0.000 0.651 377 V HN 0.569 nan 8.190 nan 0.000 0.450 378 A N -0.935 121.842 122.820 -0.071 0.000 1.898 378 A HA -0.282 4.038 4.320 0.000 0.000 0.216 378 A C 2.258 179.818 177.584 -0.040 0.000 1.181 378 A CA 1.937 53.933 52.037 -0.069 0.000 0.620 378 A CB -0.530 18.417 19.000 -0.088 0.000 0.819 378 A HN 0.598 nan 8.150 nan 0.000 0.442 379 Q N -0.476 119.304 119.800 -0.033 0.000 2.084 379 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 379 Q C 2.139 178.176 176.000 0.062 0.000 0.978 379 Q CA 1.624 57.456 55.803 0.050 0.000 0.844 379 Q CB -0.319 28.500 28.738 0.135 0.000 0.898 379 Q HN 0.603 nan 8.270 nan 0.000 0.426 380 A N 0.555 123.399 122.820 0.040 0.000 1.930 380 A HA -0.097 4.223 4.320 0.000 0.000 0.217 380 A C 2.020 179.613 177.584 0.014 0.000 1.175 380 A CA 0.865 52.922 52.037 0.034 0.000 0.627 380 A CB -0.512 18.503 19.000 0.025 0.000 0.815 380 A HN 0.434 nan 8.150 nan 0.000 0.443 381 L N -0.860 120.339 121.223 -0.039 0.000 2.056 381 L HA -0.172 4.168 4.340 0.000 0.000 0.207 381 L C 3.103 180.021 176.870 0.080 0.000 1.078 381 L CA 1.055 55.873 54.840 -0.036 0.000 0.749 381 L CB -0.568 41.407 42.059 -0.139 0.000 0.901 381 L HN 0.439 nan 8.230 nan 0.000 0.433 382 A N -0.412 122.438 122.820 0.050 0.000 1.902 382 A HA -0.191 4.129 4.320 0.000 0.000 0.217 382 A C 2.349 179.973 177.584 0.066 0.000 1.181 382 A CA 2.245 54.316 52.037 0.056 0.000 0.623 382 A CB -0.886 18.143 19.000 0.049 0.000 0.818 382 A HN 0.365 nan 8.150 nan 0.000 0.443 383 T N -0.552 114.052 114.554 0.084 0.000 2.684 383 T HA -0.175 4.175 4.350 0.000 0.000 0.267 383 T C 1.594 176.341 174.700 0.079 0.000 1.036 383 T CA 1.698 63.850 62.100 0.085 0.000 1.148 383 T CB -0.437 68.489 68.868 0.097 0.000 0.863 383 T HN 0.512 nan 8.240 nan 0.000 0.436 384 F N 2.412 122.332 119.950 -0.050 0.000 2.095 384 F HA -0.137 4.390 4.527 0.000 0.000 0.298 384 F C 2.353 178.126 175.800 -0.045 0.000 1.104 384 F CA 1.362 59.317 58.000 -0.074 0.000 1.232 384 F CB -0.312 38.632 39.000 -0.093 0.000 0.987 384 F HN -0.034 nan 8.300 nan 0.000 0.475 385 R N -0.023 120.365 120.500 -0.187 0.000 2.105 385 R HA -0.131 4.209 4.340 0.000 0.000 0.239 385 R C 2.399 178.577 176.300 -0.203 0.000 1.135 385 R CA 1.628 57.569 56.100 -0.265 0.000 0.967 385 R CB -0.420 29.836 30.300 -0.074 0.000 0.861 385 R HN 0.329 nan 8.270 nan 0.000 0.442 386 R N 0.174 120.613 120.500 -0.102 0.000 2.075 386 R HA -0.083 4.257 4.340 0.000 0.000 0.232 386 R C 2.015 178.268 176.300 -0.078 0.000 1.126 386 R CA 0.964 57.030 56.100 -0.056 0.000 0.963 386 R CB -0.281 30.021 30.300 0.004 0.000 0.858 386 R HN 0.080 nan 8.270 nan 0.000 0.435 387 L N 1.033 122.189 121.223 -0.112 0.000 2.275 387 L HA -0.138 4.202 4.340 0.000 0.000 0.215 387 L C 1.867 178.653 176.870 -0.141 0.000 1.119 387 L CA 1.641 56.420 54.840 -0.102 0.000 0.790 387 L CB -0.413 41.590 42.059 -0.094 0.000 0.919 387 L HN 0.149 nan 8.230 nan 0.000 0.443 388 Q N -1.266 118.374 119.800 -0.267 0.000 2.280 388 Q HA 0.253 4.593 4.340 0.000 0.000 0.201 388 Q C 1.542 177.453 176.000 -0.148 0.000 0.890 388 Q CA 0.629 56.279 55.803 -0.254 0.000 0.947 388 Q CB 0.777 29.229 28.738 -0.477 0.000 1.081 388 Q HN 0.524 nan 8.270 nan 0.000 0.502 389 G N 1.212 109.948 108.800 -0.107 0.000 2.812 389 G HA2 -0.364 3.596 3.960 0.000 0.000 0.219 389 G HA3 -0.364 3.596 3.960 0.000 0.000 0.219 389 G C 0.437 175.299 174.900 -0.063 0.000 1.275 389 G CA 0.261 45.323 45.100 -0.062 0.000 0.769 389 G HN 0.430 nan 8.290 nan 0.000 0.527 390 Q N 0.000 119.748 119.800 -0.087 0.000 2.315 390 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 390 Q CA 0.000 55.763 55.803 -0.067 0.000 1.022 390 Q CB 0.000 28.681 28.738 -0.094 0.000 1.108 390 Q HN 0.000 nan 8.270 nan 0.000 0.481