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 3hdq_1_G 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 LQG 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 -0.032 0.000 1.055 27 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 27 S CB 0.000 63.188 63.200 -0.020 0.000 0.593 28 K N -0.014 120.361 120.400 -0.041 0.000 2.258 28 K HA 0.767 5.087 4.320 0.000 0.000 0.236 28 K C 0.591 177.132 176.600 -0.099 0.000 1.008 28 K CA 0.564 56.810 56.287 -0.069 0.000 0.869 28 K CB 1.286 33.752 32.500 -0.056 0.000 1.171 28 K HN 1.088 nan 8.250 nan 0.000 0.447 29 G N 0.531 109.206 108.800 -0.209 0.000 2.520 29 G HA2 -0.245 3.716 3.960 0.000 0.000 0.248 29 G HA3 -0.245 3.716 3.960 0.000 0.000 0.248 29 G C -0.961 173.593 174.900 -0.576 0.000 1.161 29 G CA -0.376 44.495 45.100 -0.382 0.000 0.946 29 G HN 0.421 nan 8.290 nan 0.000 0.565 30 F N 1.067 121.084 119.950 0.110 0.000 2.546 30 F HA 0.533 5.060 4.527 0.000 0.000 0.320 30 F C 1.102 176.968 175.800 0.111 0.000 1.076 30 F CA -0.574 57.498 58.000 0.120 0.000 0.928 30 F CB 1.964 41.049 39.000 0.141 0.000 1.189 30 F HN 0.366 nan 8.300 nan 0.000 0.465 31 D N 0.638 121.208 120.400 0.282 0.000 2.123 31 D HA -0.124 4.516 4.640 0.000 0.000 0.200 31 D C -0.401 175.874 176.300 -0.042 0.000 0.976 31 D CA 1.864 55.927 54.000 0.105 0.000 0.831 31 D CB 0.122 41.014 40.800 0.153 0.000 0.974 31 D HN 0.317 nan 8.370 nan 0.000 0.469 32 Y N -0.377 120.071 120.300 0.246 0.000 2.442 32 Y HA 0.367 4.917 4.550 0.000 0.000 0.344 32 Y C -0.493 175.430 175.900 0.039 0.000 0.976 32 Y CA -1.165 57.039 58.100 0.174 0.000 1.040 32 Y CB 2.019 40.547 38.460 0.112 0.000 1.228 32 Y HN -0.244 nan 8.280 nan 0.000 0.451 33 L N 5.237 126.484 121.223 0.040 0.000 2.287 33 L HA 0.620 4.960 4.340 0.000 0.000 0.287 33 L C -1.230 175.523 176.870 -0.196 0.000 1.022 33 L CA -0.490 54.194 54.840 -0.259 0.000 0.814 33 L CB 0.380 41.973 42.059 -0.776 0.000 1.217 33 L HN 0.502 nan 8.230 nan 0.000 0.420 34 I N 6.148 126.613 120.570 -0.175 0.000 2.339 34 I HA 0.331 4.502 4.170 0.000 0.000 0.290 34 I C -0.649 175.345 176.117 -0.204 0.000 0.994 34 I CA -0.933 60.274 61.300 -0.156 0.000 1.191 34 I CB 1.765 39.694 38.000 -0.118 0.000 1.343 34 I HN 0.252 nan 8.210 nan 0.000 0.458 35 V N 5.433 125.202 119.914 -0.243 0.000 2.364 35 V HA 0.712 4.833 4.120 0.000 0.000 0.272 35 V C 0.529 176.451 176.094 -0.287 0.000 1.036 35 V CA -0.333 61.810 62.300 -0.261 0.000 0.880 35 V CB 0.607 32.231 31.823 -0.331 0.000 0.991 35 V HN 1.083 nan 8.190 nan 0.000 0.460 36 G N 4.180 112.844 108.800 -0.226 0.000 3.209 36 G HA2 0.253 4.213 3.960 0.000 0.000 0.686 36 G HA3 0.253 4.213 3.960 0.000 0.000 0.686 36 G C -0.039 174.740 174.900 -0.202 0.000 1.065 36 G CA -0.260 44.703 45.100 -0.229 0.000 0.812 36 G HN 1.492 nan 8.290 nan 0.000 0.573 37 A N 1.858 124.546 122.820 -0.220 0.000 2.577 37 A HA 0.749 5.069 4.320 0.000 0.000 0.280 37 A C 1.555 178.965 177.584 -0.291 0.000 1.331 37 A CA 1.234 53.139 52.037 -0.220 0.000 0.935 37 A CB -0.263 18.599 19.000 -0.231 0.000 1.082 37 A HN 2.144 nan 8.150 nan 0.000 0.525 38 G N -1.235 107.428 108.800 -0.229 0.000 2.489 38 G HA2 0.342 4.302 3.960 0.000 0.000 0.271 38 G HA3 0.342 4.302 3.960 0.000 0.000 0.271 38 G C 0.623 175.538 174.900 0.026 0.000 1.427 38 G CA -0.386 44.583 45.100 -0.219 0.000 1.057 38 G HN 0.199 nan 8.290 nan 0.000 0.532 39 F N 0.628 120.713 119.950 0.225 0.000 2.126 39 F HA -0.109 4.419 4.527 0.000 0.000 0.299 39 F C 3.046 178.933 175.800 0.145 0.000 1.096 39 F CA 1.785 59.971 58.000 0.310 0.000 1.255 39 F CB -0.086 39.064 39.000 0.250 0.000 0.997 39 F HN 0.336 nan 8.300 nan 0.000 0.479 40 A N 0.010 122.987 122.820 0.262 0.000 1.877 40 A HA -0.092 4.228 4.320 0.000 0.000 0.216 40 A C 2.497 180.115 177.584 0.056 0.000 1.186 40 A CA 1.866 53.985 52.037 0.137 0.000 0.620 40 A CB -1.590 17.462 19.000 0.087 0.000 0.822 40 A HN 0.406 nan 8.150 nan 0.000 0.443 41 G N -1.173 107.629 108.800 0.005 0.000 2.403 41 G HA2 -0.037 3.923 3.960 0.000 0.000 0.216 41 G HA3 -0.037 3.923 3.960 0.000 0.000 0.216 41 G C 1.785 176.663 174.900 -0.038 0.000 1.154 41 G CA 1.214 46.283 45.100 -0.052 0.000 0.784 41 G HN 0.485 nan 8.290 nan 0.000 0.538 42 S N 0.076 115.785 115.700 0.014 0.000 2.383 42 S HA -0.070 4.401 4.470 0.000 0.000 0.227 42 S C 2.509 177.092 174.600 -0.029 0.000 1.026 42 S CA 0.962 59.170 58.200 0.013 0.000 0.981 42 S CB -0.153 63.143 63.200 0.160 0.000 0.818 42 S HN 0.173 nan 8.310 nan 0.000 0.472 43 V N 2.189 122.120 119.914 0.028 0.000 2.261 43 V HA -0.164 3.957 4.120 0.000 0.000 0.246 43 V C 2.214 178.253 176.094 -0.092 0.000 1.047 43 V CA 1.588 63.894 62.300 0.011 0.000 1.015 43 V CB -0.699 31.145 31.823 0.034 0.000 0.642 43 V HN 0.395 nan 8.190 nan 0.000 0.446 44 L N -0.082 121.089 121.223 -0.087 0.000 2.083 44 L HA -0.175 4.166 4.340 0.000 0.000 0.209 44 L C 2.691 179.458 176.870 -0.172 0.000 1.083 44 L CA 1.506 56.266 54.840 -0.134 0.000 0.752 44 L CB -0.713 41.294 42.059 -0.086 0.000 0.899 44 L HN 0.370 nan 8.230 nan 0.000 0.433 45 A N -0.554 122.188 122.820 -0.129 0.000 1.883 45 A HA -0.255 4.065 4.320 0.000 0.000 0.217 45 A C 2.332 179.843 177.584 -0.122 0.000 1.186 45 A CA 1.855 53.822 52.037 -0.118 0.000 0.624 45 A CB -0.513 18.430 19.000 -0.096 0.000 0.822 45 A HN 0.414 nan 8.150 nan 0.000 0.444 46 E N -0.109 120.010 120.200 -0.135 0.000 2.077 46 E HA -0.200 4.150 4.350 0.000 0.000 0.193 46 E C 2.233 178.747 176.600 -0.143 0.000 0.989 46 E CA 0.965 57.293 56.400 -0.120 0.000 0.800 46 E CB -0.204 29.407 29.700 -0.148 0.000 0.746 46 E HN 0.438 nan 8.360 nan 0.000 0.452 47 R N 0.192 120.510 120.500 -0.303 0.000 2.062 47 R HA -0.067 4.273 4.340 0.000 0.000 0.231 47 R C 2.494 178.504 176.300 -0.483 0.000 1.136 47 R CA 0.465 56.161 56.100 -0.673 0.000 0.948 47 R CB -0.959 28.444 30.300 -1.495 0.000 0.845 47 R HN 0.242 nan 8.270 nan 0.000 0.430 48 L N 0.852 121.908 121.223 -0.278 0.000 1.990 48 L HA -0.152 4.189 4.340 0.000 0.000 0.213 48 L C 2.540 179.431 176.870 0.036 0.000 1.072 48 L CA 2.157 56.993 54.840 -0.006 0.000 0.755 48 L CB -1.697 40.267 42.059 -0.158 0.000 0.889 48 L HN 0.169 nan 8.230 nan 0.000 0.432 49 A N -0.315 122.501 122.820 -0.007 0.000 1.978 49 A HA -0.215 4.106 4.320 0.000 0.000 0.220 49 A C 2.451 180.062 177.584 0.044 0.000 1.170 49 A CA 2.080 54.138 52.037 0.036 0.000 0.636 49 A CB -0.678 18.331 19.000 0.015 0.000 0.810 49 A HN 0.593 nan 8.150 nan 0.000 0.448 50 S N -0.093 115.618 115.700 0.020 0.000 2.522 50 S HA -0.030 4.441 4.470 0.000 0.000 0.227 50 S C 1.420 176.066 174.600 0.076 0.000 0.986 50 S CA 1.136 59.361 58.200 0.041 0.000 0.929 50 S CB -0.536 62.681 63.200 0.029 0.000 0.769 50 S HN 0.904 nan 8.310 nan 0.000 0.529 51 S N -0.394 115.372 115.700 0.110 0.000 2.573 51 S HA 0.572 5.043 4.470 0.000 0.000 0.244 51 S C 1.280 175.956 174.600 0.127 0.000 0.984 51 S CA 0.120 58.409 58.200 0.148 0.000 1.001 51 S CB -0.336 63.011 63.200 0.245 0.000 0.788 51 S HN 1.369 nan 8.310 nan 0.000 0.456 52 G N 0.758 109.621 108.800 0.106 0.000 2.176 52 G HA2 -0.221 3.739 3.960 0.000 0.000 0.253 52 G HA3 -0.221 3.739 3.960 0.000 0.000 0.253 52 G C -0.055 174.918 174.900 0.121 0.000 0.979 52 G CA -0.125 45.034 45.100 0.099 0.000 0.641 52 G HN 0.545 nan 8.290 nan 0.000 0.530 53 Q N 0.134 120.026 119.800 0.153 0.000 2.340 53 Q HA 0.428 4.768 4.340 0.000 0.000 0.249 53 Q C 0.621 176.741 176.000 0.201 0.000 0.957 53 Q CA 0.001 55.928 55.803 0.207 0.000 0.882 53 Q CB 0.695 29.608 28.738 0.293 0.000 1.235 53 Q HN 0.530 nan 8.270 nan 0.000 0.439 54 R N 0.709 121.353 120.500 0.240 0.000 2.207 54 R HA 0.431 4.771 4.340 0.000 0.000 0.334 54 R C -0.642 175.888 176.300 0.383 0.000 1.013 54 R CA -0.353 55.917 56.100 0.284 0.000 0.858 54 R CB 0.831 31.281 30.300 0.251 0.000 1.094 54 R HN 0.222 nan 8.270 nan 0.000 0.457 55 V N 4.926 125.002 119.914 0.271 0.000 2.495 55 V HA 0.325 4.445 4.120 0.000 0.000 0.298 55 V C -0.769 175.228 176.094 -0.162 0.000 1.031 55 V CA -0.932 61.435 62.300 0.112 0.000 0.871 55 V CB 1.792 33.642 31.823 0.046 0.000 0.988 55 V HN 0.483 nan 8.190 nan 0.000 0.432 56 L N 6.667 127.600 121.223 -0.483 0.000 2.294 56 L HA 0.655 4.996 4.340 0.000 0.000 0.283 56 L C -0.698 175.954 176.870 -0.363 0.000 1.015 56 L CA 0.087 54.496 54.840 -0.718 0.000 0.831 56 L CB 1.062 42.299 42.059 -1.371 0.000 1.217 56 L HN 0.674 nan 8.230 nan 0.000 0.420 57 I N 5.330 125.752 120.570 -0.248 0.000 2.377 57 I HA 0.614 4.784 4.170 0.000 0.000 0.293 57 I C -1.265 174.747 176.117 -0.174 0.000 0.987 57 I CA -0.576 60.611 61.300 -0.187 0.000 1.185 57 I CB 1.712 39.626 38.000 -0.143 0.000 1.341 57 I HN 0.506 nan 8.210 nan 0.000 0.455 58 V N 7.118 126.931 119.914 -0.167 0.000 2.914 58 V HA 0.617 4.737 4.120 0.000 0.000 0.314 58 V C -1.212 174.797 176.094 -0.143 0.000 1.084 58 V CA -0.328 61.888 62.300 -0.139 0.000 0.963 58 V CB 2.192 33.946 31.823 -0.115 0.000 1.025 58 V HN 0.799 nan 8.190 nan 0.000 0.432 59 D N 2.496 122.811 120.400 -0.142 0.000 2.859 59 D HA 0.315 4.956 4.640 0.000 0.000 0.223 59 D C 0.574 176.785 176.300 -0.148 0.000 1.218 59 D CA -0.510 53.389 54.000 -0.168 0.000 0.850 59 D CB 2.298 42.953 40.800 -0.242 0.000 1.656 59 D HN 0.649 nan 8.370 nan 0.000 0.484 60 R N 2.057 122.478 120.500 -0.132 0.000 2.189 60 R HA 0.094 4.435 4.340 0.000 0.000 0.218 60 R C 0.570 176.781 176.300 -0.149 0.000 1.074 60 R CA 0.176 56.211 56.100 -0.108 0.000 0.991 60 R CB 0.177 30.433 30.300 -0.072 0.000 0.883 60 R HN 0.141 nan 8.270 nan 0.000 0.457 61 R N 1.672 122.028 120.500 -0.241 0.000 2.679 61 R HA 0.097 4.437 4.340 0.000 0.000 0.269 61 R C -1.717 174.372 176.300 -0.351 0.000 1.076 61 R CA -1.488 54.402 56.100 -0.350 0.000 1.160 61 R CB 0.400 30.309 30.300 -0.652 0.000 1.054 61 R HN 0.081 nan 8.270 nan 0.000 0.507 62 P HA 0.028 nan 4.420 nan 0.000 0.255 62 P C -1.227 175.960 177.300 -0.190 0.000 1.301 62 P CA 0.531 63.523 63.100 -0.179 0.000 0.817 62 P CB 0.078 31.736 31.700 -0.070 0.000 1.259 63 H N -1.538 117.357 119.070 -0.291 0.000 3.016 63 H HA 0.552 5.108 4.556 0.000 0.000 0.362 63 H C 0.206 175.317 175.328 -0.362 0.000 1.233 63 H CA -1.352 54.458 56.048 -0.396 0.000 1.124 63 H CB 0.305 29.532 29.762 -0.893 0.000 1.850 63 H HN -0.179 nan 8.280 nan 0.000 0.549 64 I N -1.463 119.032 120.570 -0.125 0.000 3.276 64 I HA 0.632 4.802 4.170 0.000 0.000 0.306 64 I C 1.187 177.142 176.117 -0.271 0.000 1.060 64 I CA -0.213 60.961 61.300 -0.210 0.000 1.133 64 I CB 0.547 38.450 38.000 -0.161 0.000 1.473 64 I HN 1.086 nan 8.210 nan 0.000 0.649 65 G N 0.336 108.665 108.800 -0.785 0.000 2.217 65 G HA2 -0.068 3.892 3.960 0.000 0.000 0.246 65 G HA3 -0.068 3.892 3.960 0.000 0.000 0.246 65 G C 0.971 175.387 174.900 -0.806 0.000 0.990 65 G CA 0.349 44.569 45.100 -1.467 0.000 0.627 65 G HN 2.151 nan 8.290 nan 0.000 0.522 66 G N 0.655 109.203 108.800 -0.421 0.000 2.596 66 G HA2 -0.357 3.603 3.960 0.000 0.000 0.295 66 G HA3 -0.357 3.603 3.960 0.000 0.000 0.295 66 G C 0.802 175.556 174.900 -0.245 0.000 1.240 66 G CA 0.978 45.903 45.100 -0.292 0.000 0.985 66 G HN 1.206 nan 8.290 nan 0.000 0.555 67 N N 1.026 119.590 118.700 -0.227 0.000 2.364 67 N HA 0.144 4.884 4.740 0.000 0.000 0.183 67 N C 2.201 177.502 175.510 -0.349 0.000 1.022 67 N CA 1.884 54.800 53.050 -0.222 0.000 0.883 67 N CB -0.383 38.150 38.487 0.076 0.000 0.965 67 N HN 0.986 nan 8.380 nan 0.000 0.438 68 A N -0.865 121.716 122.820 -0.398 0.000 2.275 68 A HA 0.036 4.357 4.320 0.000 0.000 0.212 68 A C 0.252 177.538 177.584 -0.496 0.000 1.201 68 A CA -0.459 51.147 52.037 -0.719 0.000 0.843 68 A CB -0.594 18.172 19.000 -0.391 0.000 0.873 68 A HN 0.334 nan 8.150 nan 0.000 0.492 69 Y N 2.672 122.743 120.300 -0.381 0.000 2.811 69 Y HA 0.241 4.791 4.550 0.000 0.000 0.334 69 Y C -0.101 175.631 175.900 -0.281 0.000 1.247 69 Y CA -0.140 57.781 58.100 -0.299 0.000 1.526 69 Y CB 0.275 38.534 38.460 -0.335 0.000 1.284 69 Y HN 0.522 nan 8.280 nan 0.000 0.586 70 D N 4.542 124.475 120.400 -0.778 0.000 2.477 70 D HA 0.610 5.250 4.640 0.000 0.000 0.234 70 D C -0.934 174.747 176.300 -1.032 0.000 1.048 70 D CA -0.525 53.025 54.000 -0.751 0.000 0.959 70 D CB 1.160 41.798 40.800 -0.271 0.000 1.408 70 D HN 0.748 nan 8.370 nan 0.000 0.496 71 C N -2.137 116.712 119.300 -0.751 0.000 3.320 71 C HA 0.699 5.159 4.460 0.000 0.000 0.335 71 C C -1.524 173.192 174.990 -0.457 0.000 1.430 71 C CA -1.128 57.570 59.018 -0.534 0.000 1.271 71 C CB 0.019 27.490 27.740 -0.449 0.000 1.609 71 C HN 0.617 nan 8.230 nan 0.000 0.457 72 Y N 2.141 122.317 120.300 -0.208 0.000 2.328 72 Y HA 0.471 5.021 4.550 0.000 0.000 0.337 72 Y C 0.904 176.717 175.900 -0.146 0.000 1.008 72 Y CA 0.517 58.523 58.100 -0.155 0.000 1.129 72 Y CB 0.928 39.332 38.460 -0.094 0.000 1.185 72 Y HN 0.869 nan 8.280 nan 0.000 0.476 73 D N 0.139 120.511 120.400 -0.048 0.000 2.398 73 D HA -0.009 4.631 4.640 0.000 0.000 0.264 73 D C 0.331 176.626 176.300 -0.008 0.000 1.263 73 D CA -0.177 53.779 54.000 -0.074 0.000 1.037 73 D CB 0.522 41.241 40.800 -0.135 0.000 1.101 73 D HN 0.404 nan 8.370 nan 0.000 0.551 74 D N -1.045 119.342 120.400 -0.021 0.000 2.219 74 D HA -0.011 4.629 4.640 0.000 0.000 0.205 74 D C 1.609 177.925 176.300 0.027 0.000 0.970 74 D CA 1.517 55.519 54.000 0.003 0.000 0.851 74 D CB -0.385 40.413 40.800 -0.005 0.000 0.943 74 D HN 0.517 nan 8.370 nan 0.000 0.488 75 A N -0.425 122.407 122.820 0.019 0.000 2.218 75 A HA 0.419 4.739 4.320 0.000 0.000 0.209 75 A C 1.710 179.388 177.584 0.157 0.000 1.168 75 A CA 0.964 53.036 52.037 0.058 0.000 0.804 75 A CB -0.115 18.874 19.000 -0.020 0.000 0.834 75 A HN 0.224 nan 8.150 nan 0.000 0.482 76 G N -1.320 107.562 108.800 0.136 0.000 2.132 76 G HA2 -0.152 3.808 3.960 0.000 0.000 0.228 76 G HA3 -0.152 3.808 3.960 0.000 0.000 0.228 76 G C -0.024 175.057 174.900 0.301 0.000 1.000 76 G CA 0.072 45.321 45.100 0.248 0.000 0.693 76 G HN 0.801 nan 8.290 nan 0.000 0.515 77 V N 1.057 120.992 119.914 0.034 0.000 2.439 77 V HA 0.602 4.722 4.120 0.000 0.000 0.282 77 V C 0.738 176.709 176.094 -0.205 0.000 1.039 77 V CA -0.957 61.277 62.300 -0.109 0.000 0.913 77 V CB 1.679 33.338 31.823 -0.273 0.000 0.983 77 V HN 0.430 nan 8.190 nan 0.000 0.460 78 L N 7.768 128.770 121.223 -0.368 0.000 2.433 78 L HA 0.461 4.801 4.340 0.000 0.000 0.275 78 L C -0.229 176.292 176.870 -0.581 0.000 1.128 78 L CA 0.687 55.099 54.840 -0.714 0.000 0.875 78 L CB -0.254 41.379 42.059 -0.711 0.000 1.171 78 L HN 0.652 nan 8.230 nan 0.000 0.463 79 I N 0.835 120.974 120.570 -0.718 0.000 3.042 79 I HA 0.523 4.693 4.170 0.000 0.000 0.310 79 I C -1.000 174.537 176.117 -0.966 0.000 1.117 79 I CA -0.862 59.707 61.300 -1.218 0.000 1.003 79 I CB 2.094 39.569 38.000 -0.876 0.000 1.228 79 I HN 0.552 nan 8.210 nan 0.000 0.443 80 H N 2.729 120.966 119.070 -1.389 0.000 2.597 80 H HA 0.304 4.860 4.556 0.000 0.000 0.303 80 H C -2.100 172.982 175.328 -0.411 0.000 1.057 80 H CA -1.951 53.730 56.048 -0.612 0.000 1.261 80 H CB 1.170 30.818 29.762 -0.191 0.000 1.397 80 H HN 0.440 nan 8.280 nan 0.000 0.461 81 P HA -0.152 nan 4.420 nan 0.000 0.222 81 P C -0.155 176.714 177.300 -0.718 0.000 1.147 81 P CA 1.247 64.020 63.100 -0.544 0.000 0.790 81 P CB 0.143 31.396 31.700 -0.744 0.000 0.780 82 Y N -0.741 119.324 120.300 -0.392 0.000 2.756 82 Y HA 0.523 5.073 4.550 0.000 0.000 0.300 82 Y C 1.303 176.845 175.900 -0.597 0.000 1.113 82 Y CA -0.229 57.413 58.100 -0.762 0.000 1.291 82 Y CB -0.057 38.246 38.460 -0.262 0.000 1.175 82 Y HN -0.089 nan 8.280 nan 0.000 0.534 83 G N 0.967 109.593 108.800 -0.290 0.000 2.662 83 G HA2 -0.145 3.815 3.960 0.000 0.000 0.686 83 G HA3 -0.145 3.815 3.960 0.000 0.000 0.686 83 G C -3.246 171.995 174.900 0.569 0.000 1.271 83 G CA -1.611 43.641 45.100 0.253 0.000 0.816 83 G HN -0.039 nan 8.290 nan 0.000 0.608 84 P HA 0.345 nan 4.420 nan 0.000 0.270 84 P C -0.589 177.038 177.300 0.545 0.000 1.242 84 P CA 0.168 63.641 63.100 0.622 0.000 0.768 84 P CB 0.261 32.100 31.700 0.233 0.000 0.820 85 H N 3.138 122.548 119.070 0.567 0.000 2.581 85 H HA 0.432 4.989 4.556 0.000 0.000 0.308 85 H C -0.120 175.484 175.328 0.459 0.000 1.040 85 H CA -0.359 55.865 56.048 0.294 0.000 1.231 85 H CB 0.150 29.871 29.762 -0.069 0.000 1.396 85 H HN 0.246 nan 8.280 nan 0.000 0.467 86 I N 3.852 124.692 120.570 0.451 0.000 2.330 86 I HA 0.124 4.294 4.170 0.000 0.000 0.289 86 I C -0.243 176.159 176.117 0.476 0.000 1.001 86 I CA -0.529 61.063 61.300 0.487 0.000 1.193 86 I CB 0.403 38.615 38.000 0.353 0.000 1.345 86 I HN 0.409 nan 8.210 nan 0.000 0.461 87 F N 7.327 127.536 119.950 0.432 0.000 2.443 87 F HA 0.497 5.025 4.527 0.000 0.000 0.353 87 F C 0.161 176.059 175.800 0.164 0.000 1.101 87 F CA 0.287 58.459 58.000 0.288 0.000 1.226 87 F CB 0.231 39.485 39.000 0.423 0.000 1.140 87 F HN 0.692 nan 8.300 nan 0.000 0.557 88 H N 1.323 119.827 119.070 -0.944 0.000 3.123 88 H HA 0.558 5.114 4.556 0.000 0.000 0.346 88 H C -1.334 173.504 175.328 -0.816 0.000 1.138 88 H CA -0.972 54.650 56.048 -0.710 0.000 1.273 88 H CB 1.557 30.845 29.762 -0.791 0.000 1.926 88 H HN 0.615 nan 8.280 nan 0.000 0.524 89 T N 1.102 115.404 114.554 -0.420 0.000 2.840 89 T HA 0.262 4.612 4.350 0.000 0.000 0.317 89 T C -0.416 174.280 174.700 -0.007 0.000 1.401 89 T CA -0.762 61.166 62.100 -0.287 0.000 1.028 89 T CB 1.412 70.128 68.868 -0.254 0.000 1.317 89 T HN 0.744 nan 8.240 nan 0.000 0.495 90 N N 0.944 119.644 118.700 -0.000 0.000 2.299 90 N HA 0.112 4.853 4.740 0.000 0.000 0.187 90 N C 0.253 175.858 175.510 0.158 0.000 1.099 90 N CA 0.127 53.220 53.050 0.073 0.000 0.867 90 N CB 0.696 39.185 38.487 0.004 0.000 0.974 90 N HN 0.488 nan 8.380 nan 0.000 0.477 91 S N 0.941 116.694 115.700 0.088 0.000 2.416 91 S HA 0.148 4.618 4.470 0.000 0.000 0.287 91 S C 1.260 175.857 174.600 -0.005 0.000 1.139 91 S CA -0.536 57.698 58.200 0.057 0.000 1.058 91 S CB 1.169 64.374 63.200 0.008 0.000 0.967 91 S HN 0.129 nan 8.310 nan 0.000 0.495 92 K N 3.790 124.200 120.400 0.016 0.000 2.063 92 K HA -0.161 4.159 4.320 0.000 0.000 0.208 92 K C 0.919 177.482 176.600 -0.061 0.000 1.048 92 K CA 1.987 58.190 56.287 -0.140 0.000 0.928 92 K CB -0.134 32.399 32.500 0.055 0.000 0.713 92 K HN 0.650 nan 8.250 nan 0.000 0.442 93 D N 0.196 120.602 120.400 0.010 0.000 2.084 93 D HA -0.149 4.491 4.640 0.000 0.000 0.194 93 D C 1.987 178.335 176.300 0.079 0.000 0.990 93 D CA 1.261 55.285 54.000 0.040 0.000 0.826 93 D CB -0.285 40.535 40.800 0.034 0.000 0.971 93 D HN 0.039 nan 8.370 nan 0.000 0.453 94 V N 0.754 120.716 119.914 0.080 0.000 2.332 94 V HA -0.236 3.884 4.120 0.000 0.000 0.248 94 V C 2.214 178.447 176.094 0.231 0.000 1.055 94 V CA 1.348 63.742 62.300 0.157 0.000 1.038 94 V CB -0.567 31.335 31.823 0.133 0.000 0.651 94 V HN 0.130 nan 8.190 nan 0.000 0.450 95 F N 0.796 120.720 119.950 -0.043 0.000 2.186 95 F HA -0.148 4.379 4.527 0.000 0.000 0.299 95 F C 2.422 178.191 175.800 -0.052 0.000 1.090 95 F CA 1.802 59.721 58.000 -0.136 0.000 1.307 95 F CB 0.050 38.698 39.000 -0.587 0.000 1.019 95 F HN 0.193 nan 8.300 nan 0.000 0.489 96 E N -1.172 118.985 120.200 -0.071 0.000 2.216 96 E HA -0.217 4.133 4.350 0.000 0.000 0.192 96 E C 1.732 178.295 176.600 -0.063 0.000 0.988 96 E CA 0.911 57.252 56.400 -0.098 0.000 0.834 96 E CB -0.343 29.348 29.700 -0.015 0.000 0.772 96 E HN 0.599 nan 8.360 nan 0.000 0.479 97 Y N 1.209 121.471 120.300 -0.064 0.000 2.163 97 Y HA -0.213 4.337 4.550 0.000 0.000 0.288 97 Y C 1.936 177.847 175.900 0.018 0.000 1.136 97 Y CA 1.107 59.199 58.100 -0.013 0.000 1.147 97 Y CB -0.134 38.358 38.460 0.054 0.000 0.987 97 Y HN -0.035 nan 8.280 nan 0.000 0.509 98 L N -0.011 121.200 121.223 -0.019 0.000 2.141 98 L HA -0.162 4.178 4.340 0.000 0.000 0.209 98 L C 2.410 179.159 176.870 -0.202 0.000 1.094 98 L CA 1.763 56.574 54.840 -0.049 0.000 0.763 98 L CB -1.332 40.782 42.059 0.091 0.000 0.908 98 L HN 0.195 nan 8.230 nan 0.000 0.437 99 S N -0.826 114.743 115.700 -0.218 0.000 2.500 99 S HA -0.133 4.337 4.470 0.000 0.000 0.239 99 S C 1.885 176.234 174.600 -0.418 0.000 0.989 99 S CA 0.612 58.662 58.200 -0.250 0.000 0.951 99 S CB -0.284 62.820 63.200 -0.159 0.000 0.759 99 S HN 0.439 nan 8.310 nan 0.000 0.523 100 R N -0.204 119.910 120.500 -0.642 0.000 2.235 100 R HA 0.064 4.404 4.340 0.000 0.000 0.213 100 R C 0.613 176.257 176.300 -1.093 0.000 1.059 100 R CA 0.950 56.474 56.100 -0.960 0.000 0.997 100 R CB -0.125 29.345 30.300 -1.385 0.000 0.884 100 R HN 0.469 nan 8.270 nan 0.000 0.462 101 F N -1.727 117.988 119.950 -0.392 0.000 2.746 101 F HA 0.262 4.789 4.527 0.000 0.000 0.320 101 F C 0.483 176.038 175.800 -0.408 0.000 1.097 101 F CA -0.330 57.447 58.000 -0.371 0.000 1.195 101 F CB 1.284 40.043 39.000 -0.401 0.000 1.056 101 F HN -0.246 nan 8.300 nan 0.000 0.562 102 T N -0.012 114.290 114.554 -0.421 0.000 2.886 102 T HA 0.303 4.653 4.350 0.000 0.000 0.330 102 T C -0.995 173.238 174.700 -0.779 0.000 1.488 102 T CA -0.608 61.144 62.100 -0.581 0.000 1.054 102 T CB 1.455 69.852 68.868 -0.787 0.000 1.348 102 T HN 0.060 nan 8.240 nan 0.000 0.489 103 E N 1.126 120.956 120.200 -0.617 0.000 2.359 103 E HA 0.511 4.861 4.350 0.000 0.000 0.255 103 E C -1.027 175.151 176.600 -0.703 0.000 1.191 103 E CA -0.661 55.415 56.400 -0.541 0.000 0.952 103 E CB 1.046 30.596 29.700 -0.250 0.000 1.152 103 E HN 0.509 nan 8.360 nan 0.000 0.496 104 W N 0.301 121.554 121.300 -0.078 0.000 2.883 104 W HA 0.355 5.015 4.660 0.000 0.000 0.335 104 W C -0.234 176.290 176.519 0.008 0.000 1.083 104 W CA -0.842 56.496 57.345 -0.011 0.000 1.233 104 W CB 1.273 30.810 29.460 0.129 0.000 1.412 104 W HN 0.142 nan 8.180 nan 0.000 0.490 105 R N 3.806 124.462 120.500 0.260 0.000 2.207 105 R HA 0.378 4.718 4.340 0.000 0.000 0.334 105 R C -2.473 174.003 176.300 0.293 0.000 1.013 105 R CA -1.627 54.594 56.100 0.202 0.000 0.858 105 R CB 0.849 31.213 30.300 0.106 0.000 1.094 105 R HN 0.106 nan 8.270 nan 0.000 0.457 106 P HA 0.003 nan 4.420 nan 0.000 0.268 106 P C -1.632 175.863 177.300 0.325 0.000 1.205 106 P CA 0.290 63.537 63.100 0.244 0.000 0.771 106 P CB 0.246 32.044 31.700 0.162 0.000 0.858 107 Y N 1.162 121.555 120.300 0.156 0.000 2.314 107 Y HA 0.230 4.780 4.550 0.000 0.000 0.317 107 Y C -1.623 174.393 175.900 0.193 0.000 1.234 107 Y CA -0.487 57.719 58.100 0.176 0.000 1.111 107 Y CB 1.325 39.913 38.460 0.213 0.000 1.283 107 Y HN 0.315 nan 8.280 nan 0.000 0.418 108 Q N 5.188 124.737 119.800 -0.419 0.000 2.394 108 Q HA 0.231 4.571 4.340 0.000 0.000 0.259 108 Q C -1.133 174.494 176.000 -0.621 0.000 1.021 108 Q CA -1.018 54.568 55.803 -0.362 0.000 0.805 108 Q CB 1.282 29.936 28.738 -0.139 0.000 1.226 108 Q HN 0.655 nan 8.270 nan 0.000 0.476 109 H N 2.655 121.332 119.070 -0.655 0.000 2.928 109 H HA 0.111 4.667 4.556 0.000 0.000 0.338 109 H C -0.671 174.522 175.328 -0.226 0.000 1.047 109 H CA 0.759 56.559 56.048 -0.413 0.000 1.435 109 H CB 0.453 30.224 29.762 0.014 0.000 1.428 109 H HN 0.415 nan 8.280 nan 0.000 0.590 110 R N 3.524 123.729 120.500 -0.492 0.000 2.534 110 R HA 0.483 4.824 4.340 0.000 0.000 0.301 110 R C -1.275 174.673 176.300 -0.587 0.000 0.961 110 R CA -1.036 54.811 56.100 -0.421 0.000 0.871 110 R CB 2.024 32.185 30.300 -0.232 0.000 1.170 110 R HN 0.304 nan 8.270 nan 0.000 0.446 111 V N 4.418 124.055 119.914 -0.462 0.000 2.555 111 V HA 0.426 4.546 4.120 0.000 0.000 0.302 111 V C -0.574 175.369 176.094 -0.252 0.000 1.038 111 V CA -0.947 61.090 62.300 -0.439 0.000 0.887 111 V CB 1.828 33.306 31.823 -0.574 0.000 0.991 111 V HN 0.456 nan 8.190 nan 0.000 0.434 112 L N 3.369 124.451 121.223 -0.236 0.000 2.334 112 L HA 0.820 5.160 4.340 0.000 0.000 0.273 112 L C 0.313 177.077 176.870 -0.175 0.000 1.013 112 L CA -0.452 54.286 54.840 -0.172 0.000 0.816 112 L CB 1.593 43.556 42.059 -0.161 0.000 1.278 112 L HN 0.809 nan 8.230 nan 0.000 0.431 113 A N 1.530 124.288 122.820 -0.102 0.000 2.304 113 A HA 0.547 4.868 4.320 0.000 0.000 0.323 113 A C -0.020 177.476 177.584 -0.146 0.000 1.195 113 A CA -0.395 51.579 52.037 -0.105 0.000 0.826 113 A CB 0.950 19.993 19.000 0.071 0.000 1.184 113 A HN 0.620 nan 8.150 nan 0.000 0.496 114 S N 1.916 117.446 115.700 -0.285 0.000 2.414 114 S HA 0.478 4.948 4.470 0.000 0.000 0.290 114 S C -0.502 174.005 174.600 -0.155 0.000 1.160 114 S CA -0.188 57.884 58.200 -0.214 0.000 1.069 114 S CB -0.633 62.400 63.200 -0.279 0.000 1.012 114 S HN 0.701 nan 8.310 nan 0.000 0.510 115 V N 4.958 124.774 119.914 -0.164 0.000 2.686 115 V HA 0.363 4.483 4.120 0.000 0.000 0.306 115 V C -0.528 175.476 176.094 -0.151 0.000 1.065 115 V CA -0.949 61.207 62.300 -0.241 0.000 0.894 115 V CB 1.847 33.357 31.823 -0.521 0.000 1.004 115 V HN 0.845 nan 8.190 nan 0.000 0.424 116 D N 3.468 123.795 120.400 -0.121 0.000 2.708 116 D HA -0.174 4.466 4.640 0.000 0.000 0.236 116 D C 1.320 177.593 176.300 -0.044 0.000 1.146 116 D CA 1.988 55.944 54.000 -0.075 0.000 0.662 116 D CB -1.131 39.622 40.800 -0.078 0.000 1.059 116 D HN 1.604 nan 8.370 nan 0.000 0.428 117 G N -0.711 108.073 108.800 -0.027 0.000 2.168 117 G HA2 -0.351 3.609 3.960 0.000 0.000 0.257 117 G HA3 -0.351 3.609 3.960 0.000 0.000 0.257 117 G C 0.169 175.065 174.900 -0.007 0.000 0.997 117 G CA 0.868 45.967 45.100 -0.002 0.000 0.708 117 G HN 0.551 nan 8.290 nan 0.000 0.520 118 Q N -1.316 118.469 119.800 -0.026 0.000 2.433 118 Q HA 0.744 5.084 4.340 0.000 0.000 0.279 118 Q C -0.144 175.832 176.000 -0.041 0.000 1.105 118 Q CA -0.977 54.809 55.803 -0.028 0.000 0.815 118 Q CB 1.915 30.633 28.738 -0.033 0.000 1.403 118 Q HN 0.233 nan 8.270 nan 0.000 0.435 119 L N 2.499 123.698 121.223 -0.041 0.000 2.283 119 L HA 0.400 4.740 4.340 0.000 0.000 0.281 119 L C -1.185 175.659 176.870 -0.043 0.000 1.033 119 L CA -0.621 54.183 54.840 -0.060 0.000 0.848 119 L CB 0.253 42.269 42.059 -0.072 0.000 1.226 119 L HN 0.252 nan 8.230 nan 0.000 0.429 120 L N 5.209 126.425 121.223 -0.012 0.000 2.334 120 L HA 0.625 4.965 4.340 0.000 0.000 0.272 120 L C -2.153 174.710 176.870 -0.012 0.000 1.020 120 L CA -2.449 52.400 54.840 0.016 0.000 0.812 120 L CB 1.121 43.251 42.059 0.119 0.000 1.264 120 L HN 0.214 nan 8.230 nan 0.000 0.439 121 P HA 0.174 nan 4.420 nan 0.000 0.264 121 P C -0.902 176.319 177.300 -0.132 0.000 1.193 121 P CA 0.160 63.203 63.100 -0.095 0.000 0.763 121 P CB 0.517 32.156 31.700 -0.102 0.000 0.810 122 I N 5.506 126.006 120.570 -0.117 0.000 2.499 122 I HA 0.476 4.647 4.170 0.000 0.000 0.288 122 I C -2.660 173.414 176.117 -0.071 0.000 1.048 122 I CA -3.538 57.675 61.300 -0.145 0.000 1.062 122 I CB 1.892 39.830 38.000 -0.103 0.000 1.238 122 I HN 0.172 nan 8.210 nan 0.000 0.426 123 P HA 0.149 nan 4.420 nan 0.000 0.267 123 P C -0.464 176.704 177.300 -0.221 0.000 1.201 123 P CA 0.126 63.092 63.100 -0.223 0.000 0.775 123 P CB 0.299 31.851 31.700 -0.246 0.000 0.854 124 I N 2.536 122.953 120.570 -0.255 0.000 2.668 124 I HA -0.016 4.154 4.170 0.000 0.000 0.285 124 I C 1.177 177.231 176.117 -0.106 0.000 1.168 124 I CA 0.684 61.819 61.300 -0.276 0.000 1.424 124 I CB -0.260 37.567 38.000 -0.290 0.000 1.377 124 I HN 0.525 nan 8.210 nan 0.000 0.560 125 N N 5.968 124.625 118.700 -0.073 0.000 3.343 125 N HA 0.255 4.995 4.740 0.000 0.000 0.330 125 N C 0.368 175.877 175.510 -0.002 0.000 1.560 125 N CA -0.878 52.165 53.050 -0.012 0.000 0.752 125 N CB 0.401 38.851 38.487 -0.061 0.000 1.863 125 N HN 0.382 nan 8.380 nan 0.000 0.636 126 L N -0.030 121.172 121.223 -0.035 0.000 2.012 126 L HA -0.146 4.194 4.340 0.000 0.000 0.210 126 L C 0.606 177.423 176.870 -0.087 0.000 1.073 126 L CA 2.268 57.060 54.840 -0.080 0.000 0.748 126 L CB -0.667 41.333 42.059 -0.098 0.000 0.891 126 L HN 0.534 nan 8.230 nan 0.000 0.431 127 D N -0.927 119.427 120.400 -0.076 0.000 2.178 127 D HA -0.137 4.503 4.640 0.000 0.000 0.202 127 D C 1.998 178.255 176.300 -0.072 0.000 0.974 127 D CA 1.573 55.530 54.000 -0.073 0.000 0.841 127 D CB -0.055 40.705 40.800 -0.066 0.000 0.953 127 D HN 0.376 nan 8.370 nan 0.000 0.478 128 T N 0.925 115.434 114.554 -0.075 0.000 2.684 128 T HA -0.109 4.241 4.350 0.000 0.000 0.267 128 T C 2.308 176.965 174.700 -0.072 0.000 1.036 128 T CA 0.857 62.912 62.100 -0.074 0.000 1.148 128 T CB -0.345 68.435 68.868 -0.146 0.000 0.863 128 T HN -0.015 nan 8.240 nan 0.000 0.436 129 V N 2.331 122.202 119.914 -0.071 0.000 2.270 129 V HA -0.147 3.973 4.120 0.000 0.000 0.245 129 V C 2.471 178.489 176.094 -0.126 0.000 1.043 129 V CA 1.496 63.738 62.300 -0.096 0.000 1.014 129 V CB -0.619 31.119 31.823 -0.142 0.000 0.645 129 V HN 0.418 nan 8.190 nan 0.000 0.447 130 N N 0.345 118.972 118.700 -0.122 0.000 2.149 130 N HA -0.147 4.593 4.740 0.000 0.000 0.188 130 N C 1.957 177.428 175.510 -0.066 0.000 1.019 130 N CA 1.401 54.395 53.050 -0.094 0.000 0.857 130 N CB -0.322 38.112 38.487 -0.090 0.000 0.997 130 N HN 0.490 nan 8.380 nan 0.000 0.426 131 R N -0.069 120.387 120.500 -0.073 0.000 2.119 131 R HA 0.046 4.386 4.340 0.000 0.000 0.222 131 R C 1.998 178.250 176.300 -0.080 0.000 1.088 131 R CA 0.304 56.368 56.100 -0.059 0.000 0.984 131 R CB -0.291 29.979 30.300 -0.049 0.000 0.884 131 R HN 0.111 nan 8.270 nan 0.000 0.447 132 L N -0.273 120.859 121.223 -0.151 0.000 2.027 132 L HA -0.139 4.201 4.340 0.000 0.000 0.206 132 L C 1.121 177.830 176.870 -0.268 0.000 1.074 132 L CA 1.836 56.514 54.840 -0.272 0.000 0.745 132 L CB -0.140 41.637 42.059 -0.470 0.000 0.898 132 L HN 0.086 nan 8.230 nan 0.000 0.433 133 Y N -0.240 120.058 120.300 -0.003 0.000 2.467 133 Y HA 0.476 5.026 4.550 0.000 0.000 0.250 133 Y C 1.641 177.525 175.900 -0.028 0.000 1.155 133 Y CA -0.378 57.716 58.100 -0.011 0.000 1.249 133 Y CB -0.352 38.090 38.460 -0.031 0.000 1.146 133 Y HN 0.200 nan 8.280 nan 0.000 0.524 134 G N 1.233 110.078 108.800 0.075 0.000 2.273 134 G HA2 -0.279 3.681 3.960 0.000 0.000 0.280 134 G HA3 -0.279 3.681 3.960 0.000 0.000 0.280 134 G C -0.052 174.861 174.900 0.022 0.000 1.047 134 G CA 0.255 45.377 45.100 0.036 0.000 0.869 134 G HN 0.298 nan 8.290 nan 0.000 0.502 135 L N -0.896 120.329 121.223 0.004 0.000 2.448 135 L HA 0.536 4.876 4.340 0.000 0.000 0.258 135 L C 0.851 177.689 176.870 -0.053 0.000 1.104 135 L CA -1.022 53.794 54.840 -0.040 0.000 0.800 135 L CB 0.729 42.723 42.059 -0.107 0.000 1.241 135 L HN 0.118 nan 8.230 nan 0.000 0.472 136 N N 1.356 120.021 118.700 -0.059 0.000 2.622 136 N HA 0.284 5.024 4.740 0.000 0.000 0.304 136 N C -0.925 174.550 175.510 -0.058 0.000 1.844 136 N CA -0.124 52.895 53.050 -0.051 0.000 0.886 136 N CB 0.905 39.373 38.487 -0.030 0.000 1.366 136 N HN 0.375 nan 8.380 nan 0.000 0.491 137 L N 1.250 122.417 121.223 -0.093 0.000 2.426 137 L HA 0.170 4.510 4.340 0.000 0.000 0.271 137 L C 1.612 178.440 176.870 -0.071 0.000 1.169 137 L CA -0.003 54.783 54.840 -0.091 0.000 0.836 137 L CB 0.236 42.197 42.059 -0.163 0.000 1.112 137 L HN 0.174 nan 8.230 nan 0.000 0.465 138 T N -1.400 113.138 114.554 -0.028 0.000 2.788 138 T HA 0.099 4.449 4.350 0.000 0.000 0.287 138 T C 1.146 175.789 174.700 -0.096 0.000 1.007 138 T CA -0.570 61.519 62.100 -0.019 0.000 1.005 138 T CB 1.270 70.211 68.868 0.122 0.000 1.012 138 T HN 0.541 nan 8.240 nan 0.000 0.530 139 S N 0.041 115.605 115.700 -0.227 0.000 2.423 139 S HA 0.014 4.484 4.470 0.000 0.000 0.231 139 S C 1.448 175.875 174.600 -0.288 0.000 1.014 139 S CA 0.868 58.880 58.200 -0.313 0.000 0.965 139 S CB -0.714 62.219 63.200 -0.444 0.000 0.785 139 S HN 0.652 nan 8.310 nan 0.000 0.495 140 F N 1.828 121.764 119.950 -0.023 0.000 2.186 140 F HA -0.063 4.464 4.527 0.000 0.000 0.299 140 F C 2.577 178.368 175.800 -0.015 0.000 1.090 140 F CA 0.820 58.812 58.000 -0.013 0.000 1.307 140 F CB -0.712 38.281 39.000 -0.011 0.000 1.019 140 F HN 0.197 nan 8.300 nan 0.000 0.489 141 Q N -0.326 119.556 119.800 0.136 0.000 2.083 141 Q HA -0.122 4.219 4.340 0.000 0.000 0.198 141 Q C 2.459 178.460 176.000 0.003 0.000 0.969 141 Q CA 1.291 57.133 55.803 0.065 0.000 0.838 141 Q CB -0.612 28.148 28.738 0.038 0.000 0.900 141 Q HN 0.300 nan 8.270 nan 0.000 0.436 142 V N 1.243 121.100 119.914 -0.095 0.000 2.720 142 V HA -0.283 3.838 4.120 0.000 0.000 0.256 142 V C 2.049 178.000 176.094 -0.238 0.000 1.082 142 V CA 1.991 64.135 62.300 -0.260 0.000 1.101 142 V CB -0.219 31.368 31.823 -0.392 0.000 0.693 142 V HN 0.395 nan 8.190 nan 0.000 0.479 143 E N -0.239 119.939 120.200 -0.037 0.000 2.077 143 E HA -0.259 4.091 4.350 0.000 0.000 0.193 143 E C 2.092 178.760 176.600 0.113 0.000 0.989 143 E CA 1.775 58.233 56.400 0.096 0.000 0.800 143 E CB -0.106 29.655 29.700 0.101 0.000 0.746 143 E HN 0.788 nan 8.360 nan 0.000 0.452 144 E N -0.137 120.112 120.200 0.082 0.000 2.047 144 E HA -0.180 4.170 4.350 0.000 0.000 0.191 144 E C 1.884 178.526 176.600 0.071 0.000 0.987 144 E CA 1.056 57.501 56.400 0.075 0.000 0.799 144 E CB -0.302 29.438 29.700 0.066 0.000 0.752 144 E HN 0.292 nan 8.360 nan 0.000 0.449 145 F N 0.905 120.804 119.950 -0.085 0.000 2.120 145 F HA -0.265 4.263 4.527 0.000 0.000 0.300 145 F C 1.767 177.562 175.800 -0.009 0.000 1.095 145 F CA 1.368 59.304 58.000 -0.107 0.000 1.249 145 F CB -0.082 38.785 39.000 -0.222 0.000 0.995 145 F HN -0.077 nan 8.300 nan 0.000 0.480 146 F N 0.624 120.642 119.950 0.114 0.000 2.146 146 F HA -0.036 4.491 4.527 0.000 0.000 0.298 146 F C 2.624 178.373 175.800 -0.084 0.000 1.096 146 F CA 0.856 58.862 58.000 0.009 0.000 1.275 146 F CB -1.670 37.380 39.000 0.083 0.000 1.008 146 F HN 0.071 nan 8.300 nan 0.000 0.480 147 A N -0.399 122.504 122.820 0.138 0.000 2.015 147 A HA -0.150 4.170 4.320 0.000 0.000 0.219 147 A C 2.288 179.857 177.584 -0.026 0.000 1.163 147 A CA 1.793 53.858 52.037 0.047 0.000 0.646 147 A CB -1.018 18.009 19.000 0.045 0.000 0.806 147 A HN 0.385 nan 8.150 nan 0.000 0.448 148 S N -0.614 115.034 115.700 -0.087 0.000 2.527 148 S HA 0.046 4.516 4.470 0.000 0.000 0.222 148 S C 1.291 175.782 174.600 -0.183 0.000 0.985 148 S CA 1.003 59.122 58.200 -0.135 0.000 0.921 148 S CB -0.280 62.825 63.200 -0.159 0.000 0.772 148 S HN 0.991 nan 8.310 nan 0.000 0.529 149 V N -2.572 117.216 119.914 -0.210 0.000 3.604 149 V HA 0.652 4.772 4.120 0.000 0.000 0.277 149 V C 0.916 176.962 176.094 -0.079 0.000 1.399 149 V CA -0.260 61.933 62.300 -0.177 0.000 1.034 149 V CB -0.791 30.868 31.823 -0.272 0.000 0.824 149 V HN 0.519 nan 8.190 nan 0.000 0.439 150 A N 1.104 123.891 122.820 -0.056 0.000 2.498 150 A HA 0.366 4.686 4.320 0.000 0.000 0.239 150 A C 0.208 177.760 177.584 -0.055 0.000 1.068 150 A CA 0.149 52.158 52.037 -0.046 0.000 0.766 150 A CB -0.190 18.788 19.000 -0.036 0.000 1.003 150 A HN 0.655 nan 8.150 nan 0.000 0.497 151 E N 1.334 121.495 120.200 -0.066 0.000 2.156 151 E HA 0.276 4.626 4.350 0.000 0.000 0.279 151 E C -0.595 175.964 176.600 -0.069 0.000 0.965 151 E CA -0.482 55.878 56.400 -0.066 0.000 0.789 151 E CB 1.275 30.928 29.700 -0.078 0.000 1.098 151 E HN 0.560 nan 8.360 nan 0.000 0.397 152 K N 1.269 121.635 120.400 -0.056 0.000 2.154 152 K HA 0.396 4.716 4.320 0.000 0.000 0.264 152 K C -0.939 175.628 176.600 -0.055 0.000 1.008 152 K CA -0.347 55.909 56.287 -0.053 0.000 0.937 152 K CB 1.116 33.591 32.500 -0.041 0.000 1.002 152 K HN 0.160 nan 8.250 nan 0.000 0.469 153 V N 2.766 122.647 119.914 -0.055 0.000 2.569 153 V HA 0.045 4.165 4.120 0.000 0.000 0.301 153 V C 0.858 176.925 176.094 -0.046 0.000 1.044 153 V CA -0.631 61.635 62.300 -0.057 0.000 0.874 153 V CB 1.434 33.214 31.823 -0.071 0.000 1.002 153 V HN 0.957 nan 8.190 nan 0.000 0.424 154 E N 3.498 123.674 120.200 -0.039 0.000 2.054 154 E HA -0.236 4.114 4.350 0.000 0.000 0.225 154 E C 0.241 176.821 176.600 -0.033 0.000 1.048 154 E CA 1.954 58.334 56.400 -0.032 0.000 0.899 154 E CB 0.163 29.845 29.700 -0.029 0.000 0.801 154 E HN 0.710 nan 8.360 nan 0.000 0.495 155 Q N -0.408 119.372 119.800 -0.034 0.000 2.321 155 Q HA 0.351 4.691 4.340 0.000 0.000 0.270 155 Q C -1.557 174.418 176.000 -0.042 0.000 1.032 155 Q CA -0.436 55.347 55.803 -0.034 0.000 0.784 155 Q CB 2.456 31.178 28.738 -0.027 0.000 1.264 155 Q HN 0.088 nan 8.270 nan 0.000 0.448 156 V N 4.401 124.288 119.914 -0.046 0.000 2.403 156 V HA 0.067 4.187 4.120 0.000 0.000 0.265 156 V C 0.777 176.842 176.094 -0.047 0.000 1.034 156 V CA 0.754 63.021 62.300 -0.055 0.000 1.036 156 V CB 0.301 32.087 31.823 -0.062 0.000 1.032 156 V HN 0.734 nan 8.190 nan 0.000 0.478 157 R N 2.019 122.490 120.500 -0.049 0.000 2.320 157 R HA 0.143 4.484 4.340 0.000 0.000 0.193 157 R C 1.025 177.300 176.300 -0.042 0.000 0.885 157 R CA 0.600 56.676 56.100 -0.039 0.000 1.085 157 R CB 0.580 30.860 30.300 -0.032 0.000 1.253 157 R HN 0.770 nan 8.270 nan 0.000 0.636 158 T N -2.901 111.623 114.554 -0.051 0.000 2.922 158 T HA 0.272 4.622 4.350 0.000 0.000 0.281 158 T C 0.956 175.622 174.700 -0.056 0.000 1.005 158 T CA -0.666 61.405 62.100 -0.048 0.000 0.982 158 T CB 1.823 70.667 68.868 -0.039 0.000 1.158 158 T HN -0.181 nan 8.240 nan 0.000 0.566 159 S N -0.535 115.142 115.700 -0.039 0.000 2.447 159 S HA -0.049 4.421 4.470 0.000 0.000 0.233 159 S C 1.776 176.371 174.600 -0.008 0.000 1.006 159 S CA 1.025 59.213 58.200 -0.021 0.000 0.957 159 S CB -0.486 62.722 63.200 0.013 0.000 0.773 159 S HN 0.843 nan 8.310 nan 0.000 0.507 160 E N 1.202 121.390 120.200 -0.022 0.000 2.046 160 E HA -0.174 4.177 4.350 0.000 0.000 0.190 160 E C 1.109 177.536 176.600 -0.288 0.000 0.982 160 E CA 1.304 57.596 56.400 -0.181 0.000 0.800 160 E CB -0.039 29.559 29.700 -0.170 0.000 0.756 160 E HN 0.337 nan 8.360 nan 0.000 0.449 161 D N 0.740 121.032 120.400 -0.181 0.000 2.104 161 D HA -0.183 4.457 4.640 0.000 0.000 0.194 161 D C 2.193 178.390 176.300 -0.171 0.000 0.994 161 D CA 2.008 55.909 54.000 -0.166 0.000 0.830 161 D CB -0.556 40.178 40.800 -0.111 0.000 0.959 161 D HN 0.301 nan 8.370 nan 0.000 0.452 162 V N -0.285 119.536 119.914 -0.155 0.000 2.392 162 V HA -0.203 3.917 4.120 0.000 0.000 0.249 162 V C 2.465 178.425 176.094 -0.223 0.000 1.059 162 V CA 1.305 63.506 62.300 -0.165 0.000 1.051 162 V CB -1.088 30.648 31.823 -0.146 0.000 0.658 162 V HN 0.027 nan 8.190 nan 0.000 0.455 163 V N -0.669 119.084 119.914 -0.268 0.000 2.341 163 V HA -0.065 4.055 4.120 0.000 0.000 0.240 163 V C 2.562 178.513 176.094 -0.239 0.000 1.035 163 V CA 1.529 63.637 62.300 -0.320 0.000 1.033 163 V CB -0.105 31.519 31.823 -0.332 0.000 0.678 163 V HN 0.342 nan 8.190 nan 0.000 0.464 164 V N 1.579 121.314 119.914 -0.297 0.000 2.317 164 V HA -0.286 3.834 4.120 0.000 0.000 0.251 164 V C 2.743 178.735 176.094 -0.169 0.000 1.065 164 V CA 2.692 64.838 62.300 -0.256 0.000 1.049 164 V CB -0.656 30.936 31.823 -0.385 0.000 0.651 164 V HN 0.787 nan 8.190 nan 0.000 0.450 165 S N -1.439 114.158 115.700 -0.171 0.000 2.515 165 S HA -0.095 4.375 4.470 0.000 0.000 0.231 165 S C 1.692 176.220 174.600 -0.121 0.000 0.987 165 S CA 0.991 59.114 58.200 -0.128 0.000 0.936 165 S CB -0.156 62.974 63.200 -0.117 0.000 0.766 165 S HN 0.677 nan 8.310 nan 0.000 0.528 166 K N 0.457 120.761 120.400 -0.159 0.000 2.306 166 K HA 0.211 4.531 4.320 0.000 0.000 0.200 166 K C 1.474 177.926 176.600 -0.247 0.000 1.083 166 K CA 1.070 57.242 56.287 -0.192 0.000 0.959 166 K CB 0.587 32.938 32.500 -0.249 0.000 0.994 166 K HN 0.410 nan 8.250 nan 0.000 0.492 167 V N -2.593 117.181 119.914 -0.233 0.000 3.432 167 V HA 0.438 4.558 4.120 0.000 0.000 0.298 167 V C 0.395 176.522 176.094 0.055 0.000 1.464 167 V CA 0.087 62.267 62.300 -0.200 0.000 1.046 167 V CB -0.005 31.621 31.823 -0.328 0.000 0.887 167 V HN 0.377 nan 8.190 nan 0.000 0.441 168 G N 1.653 110.460 108.800 0.011 0.000 2.728 168 G HA2 -0.223 3.738 3.960 0.000 0.000 0.294 168 G HA3 -0.223 3.738 3.960 0.000 0.000 0.294 168 G C 0.105 175.067 174.900 0.104 0.000 1.342 168 G CA 0.420 45.545 45.100 0.042 0.000 0.866 168 G HN 0.693 nan 8.290 nan 0.000 0.534 169 R N -0.261 120.304 120.500 0.109 0.000 2.100 169 R HA 0.113 4.454 4.340 0.000 0.000 0.220 169 R C 2.089 178.552 176.300 0.272 0.000 1.091 169 R CA 2.051 58.254 56.100 0.172 0.000 0.986 169 R CB -0.644 29.718 30.300 0.104 0.000 0.888 169 R HN 0.603 nan 8.270 nan 0.000 0.444 170 D N -0.248 120.294 120.400 0.237 0.000 2.117 170 D HA -0.112 4.528 4.640 0.000 0.000 0.197 170 D C 1.707 178.206 176.300 0.331 0.000 0.987 170 D CA 1.323 55.482 54.000 0.265 0.000 0.829 170 D CB 0.064 41.031 40.800 0.279 0.000 0.961 170 D HN 0.302 nan 8.370 nan 0.000 0.460 171 L N -0.630 120.836 121.223 0.405 0.000 2.109 171 L HA -0.088 4.252 4.340 0.000 0.000 0.207 171 L C 2.197 179.384 176.870 0.529 0.000 1.086 171 L CA 0.708 55.850 54.840 0.503 0.000 0.760 171 L CB -0.589 41.761 42.059 0.484 0.000 0.910 171 L HN 0.156 nan 8.230 nan 0.000 0.437 172 Y N 1.512 121.995 120.300 0.304 0.000 2.128 172 Y HA -0.308 4.242 4.550 0.000 0.000 0.284 172 Y C 2.465 178.538 175.900 0.288 0.000 1.154 172 Y CA 1.839 60.116 58.100 0.295 0.000 1.149 172 Y CB -0.288 38.254 38.460 0.136 0.000 0.976 172 Y HN 0.201 nan 8.280 nan 0.000 0.505 173 N N 0.523 119.320 118.700 0.162 0.000 2.120 173 N HA -0.163 4.577 4.740 0.000 0.000 0.188 173 N C 1.752 177.246 175.510 -0.027 0.000 1.024 173 N CA 1.756 54.808 53.050 0.003 0.000 0.852 173 N CB -0.363 38.181 38.487 0.095 0.000 1.003 173 N HN 0.407 nan 8.380 nan 0.000 0.424 174 K N -0.992 119.422 120.400 0.022 0.000 2.155 174 K HA 0.057 4.377 4.320 0.000 0.000 0.203 174 K C 1.109 177.468 176.600 -0.403 0.000 1.052 174 K CA 0.896 57.063 56.287 -0.200 0.000 0.948 174 K CB 0.069 32.409 32.500 -0.267 0.000 0.728 174 K HN 0.129 nan 8.250 nan 0.000 0.448 175 F N -2.649 117.285 119.950 -0.026 0.000 2.711 175 F HA 0.190 4.718 4.527 0.000 0.000 0.296 175 F C 1.189 176.763 175.800 -0.377 0.000 1.096 175 F CA -0.057 57.825 58.000 -0.197 0.000 1.280 175 F CB 0.477 39.340 39.000 -0.228 0.000 1.060 175 F HN -0.120 nan 8.300 nan 0.000 0.608 176 F N -0.814 119.174 119.950 0.063 0.000 2.557 176 F HA 0.254 4.781 4.527 0.000 0.000 0.278 176 F C 2.339 178.063 175.800 -0.127 0.000 1.051 176 F CA 0.153 58.148 58.000 -0.009 0.000 1.357 176 F CB -0.364 38.654 39.000 0.030 0.000 1.104 176 F HN -0.384 nan 8.300 nan 0.000 0.654 177 R N 0.668 121.003 120.500 -0.275 0.000 2.070 177 R HA -0.104 4.236 4.340 0.000 0.000 0.233 177 R C 2.359 178.636 176.300 -0.039 0.000 1.137 177 R CA 1.748 57.660 56.100 -0.313 0.000 0.945 177 R CB -0.965 29.038 30.300 -0.495 0.000 0.845 177 R HN 0.381 nan 8.270 nan 0.000 0.430 178 G N -0.726 108.057 108.800 -0.028 0.000 2.408 178 G HA2 -0.313 3.647 3.960 0.000 0.000 0.217 178 G HA3 -0.313 3.647 3.960 0.000 0.000 0.217 178 G C 1.295 176.230 174.900 0.058 0.000 1.150 178 G CA 0.667 45.771 45.100 0.007 0.000 0.776 178 G HN 0.461 nan 8.290 nan 0.000 0.542 179 Y N 1.624 121.916 120.300 -0.014 0.000 2.133 179 Y HA -0.141 4.409 4.550 0.000 0.000 0.287 179 Y C 3.167 179.120 175.900 0.087 0.000 1.134 179 Y CA 2.245 60.355 58.100 0.017 0.000 1.133 179 Y CB -0.169 38.283 38.460 -0.014 0.000 0.987 179 Y HN 0.197 nan 8.280 nan 0.000 0.502 180 T N 0.567 115.372 114.554 0.418 0.000 2.746 180 T HA -0.170 4.180 4.350 0.000 0.000 0.267 180 T C 1.847 176.760 174.700 0.354 0.000 1.039 180 T CA 1.681 64.073 62.100 0.486 0.000 1.142 180 T CB -0.245 68.881 68.868 0.431 0.000 0.866 180 T HN 0.315 nan 8.240 nan 0.000 0.444 181 R N 0.768 121.387 120.500 0.199 0.000 2.091 181 R HA -0.069 4.271 4.340 0.000 0.000 0.238 181 R C 2.564 178.911 176.300 0.080 0.000 1.136 181 R CA 1.422 57.604 56.100 0.136 0.000 0.959 181 R CB -0.171 30.176 30.300 0.079 0.000 0.856 181 R HN 0.326 nan 8.270 nan 0.000 0.437 182 K N 0.553 120.954 120.400 0.002 0.000 2.025 182 K HA -0.227 4.093 4.320 0.000 0.000 0.207 182 K C 2.246 178.759 176.600 -0.145 0.000 1.049 182 K CA 1.554 57.788 56.287 -0.088 0.000 0.933 182 K CB 0.046 32.445 32.500 -0.169 0.000 0.714 182 K HN -0.071 nan 8.250 nan 0.000 0.438 183 Q N -0.279 119.383 119.800 -0.230 0.000 2.061 183 Q HA -0.169 4.171 4.340 0.000 0.000 0.204 183 Q C 1.179 176.901 176.000 -0.463 0.000 0.984 183 Q CA 2.265 57.807 55.803 -0.436 0.000 0.846 183 Q CB -0.244 28.175 28.738 -0.531 0.000 0.902 183 Q HN 0.474 nan 8.270 nan 0.000 0.421 184 W N -1.452 119.822 121.300 -0.043 0.000 3.013 184 W HA 0.432 5.092 4.660 0.000 0.000 0.280 184 W C 1.152 177.673 176.519 0.003 0.000 1.249 184 W CA 0.201 57.532 57.345 -0.022 0.000 1.577 184 W CB 0.247 29.715 29.460 0.015 0.000 1.057 184 W HN 0.307 nan 8.180 nan 0.000 0.613 185 G N 0.958 109.871 108.800 0.188 0.000 2.160 185 G HA2 -0.242 3.719 3.960 0.000 0.000 0.251 185 G HA3 -0.242 3.719 3.960 0.000 0.000 0.251 185 G C -0.650 174.339 174.900 0.149 0.000 1.008 185 G CA 0.023 45.202 45.100 0.130 0.000 0.724 185 G HN 0.089 nan 8.290 nan 0.000 0.514 186 L N -0.079 121.262 121.223 0.197 0.000 2.431 186 L HA 0.586 4.926 4.340 0.000 0.000 0.266 186 L C -0.041 176.914 176.870 0.142 0.000 0.978 186 L CA -1.361 53.568 54.840 0.148 0.000 0.822 186 L CB 1.841 43.979 42.059 0.131 0.000 1.310 186 L HN 0.241 nan 8.230 nan 0.000 0.409 187 D N 3.672 124.137 120.400 0.108 0.000 2.382 187 D HA 0.181 4.821 4.640 0.000 0.000 0.240 187 D C -1.607 174.763 176.300 0.116 0.000 1.146 187 D CA -0.794 53.277 54.000 0.119 0.000 0.897 187 D CB 1.383 42.246 40.800 0.106 0.000 1.197 187 D HN 0.324 nan 8.370 nan 0.000 0.432 188 P HA -0.153 nan 4.420 nan 0.000 0.219 188 P C 1.036 178.387 177.300 0.086 0.000 1.146 188 P CA 1.153 64.348 63.100 0.159 0.000 0.808 188 P CB -0.031 31.868 31.700 0.333 0.000 0.779 189 S N -0.531 115.222 115.700 0.089 0.000 2.447 189 S HA -0.125 4.345 4.470 0.000 0.000 0.233 189 S C 1.551 176.158 174.600 0.012 0.000 1.006 189 S CA 0.903 59.122 58.200 0.032 0.000 0.957 189 S CB -1.029 62.191 63.200 0.032 0.000 0.773 189 S HN 0.258 nan 8.310 nan 0.000 0.507 190 E N 0.518 120.729 120.200 0.019 0.000 2.445 190 E HA 0.315 4.665 4.350 0.000 0.000 0.189 190 E C -0.449 176.129 176.600 -0.036 0.000 1.069 190 E CA -0.050 56.352 56.400 0.002 0.000 0.871 190 E CB 0.045 29.759 29.700 0.022 0.000 0.991 190 E HN 0.531 nan 8.360 nan 0.000 0.481 191 L N 0.634 121.820 121.223 -0.063 0.000 2.381 191 L HA 0.276 4.616 4.340 0.000 0.000 0.268 191 L C 0.137 176.949 176.870 -0.097 0.000 0.997 191 L CA -1.035 53.724 54.840 -0.135 0.000 0.818 191 L CB 1.894 43.795 42.059 -0.264 0.000 1.310 191 L HN -0.045 nan 8.230 nan 0.000 0.416 192 D N 1.257 121.598 120.400 -0.099 0.000 2.506 192 D HA -0.015 4.625 4.640 0.000 0.000 0.234 192 D C 0.840 177.105 176.300 -0.058 0.000 1.143 192 D CA 0.498 54.462 54.000 -0.060 0.000 0.871 192 D CB 1.724 42.500 40.800 -0.041 0.000 1.190 192 D HN 0.715 nan 8.370 nan 0.000 0.459 193 A N 2.932 125.726 122.820 -0.043 0.000 2.076 193 A HA -0.207 4.114 4.320 0.000 0.000 0.220 193 A C 2.200 179.763 177.584 -0.035 0.000 1.160 193 A CA 2.023 54.032 52.037 -0.046 0.000 0.653 193 A CB -0.532 18.439 19.000 -0.049 0.000 0.801 193 A HN 0.664 nan 8.150 nan 0.000 0.455 194 S N -0.370 115.319 115.700 -0.019 0.000 2.419 194 S HA -0.125 4.345 4.470 0.000 0.000 0.233 194 S C 1.702 176.311 174.600 0.014 0.000 1.016 194 S CA 1.308 59.507 58.200 -0.002 0.000 0.974 194 S CB -0.934 62.277 63.200 0.018 0.000 0.786 194 S HN 0.269 nan 8.310 nan 0.000 0.492 195 V N 3.130 123.060 119.914 0.027 0.000 2.214 195 V HA -0.183 3.937 4.120 0.000 0.000 0.245 195 V C 3.201 179.373 176.094 0.131 0.000 1.047 195 V CA 2.343 64.704 62.300 0.102 0.000 0.998 195 V CB -1.717 30.080 31.823 -0.044 0.000 0.633 195 V HN 0.850 nan 8.190 nan 0.000 0.446 196 T N -1.315 113.292 114.554 0.087 0.000 3.035 196 T HA 0.057 4.407 4.350 0.000 0.000 0.268 196 T C 1.730 176.427 174.700 -0.005 0.000 1.109 196 T CA 1.055 63.214 62.100 0.099 0.000 1.119 196 T CB -0.268 68.606 68.868 0.011 0.000 0.900 196 T HN 0.453 nan 8.240 nan 0.000 0.503 197 A N 1.939 124.739 122.820 -0.033 0.000 2.067 197 A HA 0.041 4.361 4.320 0.000 0.000 0.219 197 A C 2.496 180.055 177.584 -0.042 0.000 1.158 197 A CA 0.824 52.825 52.037 -0.060 0.000 0.661 197 A CB -0.629 18.338 19.000 -0.055 0.000 0.801 197 A HN 0.537 nan 8.150 nan 0.000 0.452 198 R N -0.630 119.861 120.500 -0.015 0.000 2.139 198 R HA -0.085 4.255 4.340 0.000 0.000 0.243 198 R C -0.102 176.166 176.300 -0.053 0.000 1.145 198 R CA 1.220 57.306 56.100 -0.025 0.000 0.976 198 R CB -0.351 29.939 30.300 -0.017 0.000 0.866 198 R HN 0.329 nan 8.270 nan 0.000 0.449 199 V N 3.996 123.897 119.914 -0.021 0.000 2.270 199 V HA 0.180 4.300 4.120 0.000 0.000 0.263 199 V C -1.828 174.221 176.094 -0.076 0.000 1.066 199 V CA -1.814 60.435 62.300 -0.085 0.000 0.857 199 V CB 0.602 32.462 31.823 0.062 0.000 1.099 199 V HN 0.101 nan 8.190 nan 0.000 0.476 200 P HA 0.109 nan 4.420 nan 0.000 0.271 200 P C -0.113 177.108 177.300 -0.131 0.000 1.233 200 P CA 0.128 63.150 63.100 -0.130 0.000 0.789 200 P CB 0.959 32.581 31.700 -0.130 0.000 0.951 201 T N 1.103 115.568 114.554 -0.148 0.000 2.824 201 T HA 0.446 4.796 4.350 0.000 0.000 0.280 201 T C -0.185 174.441 174.700 -0.122 0.000 0.995 201 T CA -0.608 61.389 62.100 -0.171 0.000 1.009 201 T CB 0.387 69.076 68.868 -0.299 0.000 0.955 201 T HN 0.312 nan 8.240 nan 0.000 0.452 202 R N 1.374 121.836 120.500 -0.063 0.000 2.778 202 R HA 0.508 4.849 4.340 0.000 0.000 0.277 202 R C 1.001 177.375 176.300 0.123 0.000 0.977 202 R CA -0.688 55.409 56.100 -0.005 0.000 0.950 202 R CB 1.388 31.660 30.300 -0.047 0.000 1.165 202 R HN 0.733 nan 8.270 nan 0.000 0.474 203 T N -3.102 111.505 114.554 0.089 0.000 3.023 203 T HA 0.038 4.388 4.350 0.000 0.000 0.253 203 T C 0.595 175.272 174.700 -0.039 0.000 1.038 203 T CA -0.323 61.828 62.100 0.086 0.000 0.962 203 T CB -0.258 68.652 68.868 0.072 0.000 1.018 203 T HN 0.575 nan 8.240 nan 0.000 0.521 204 N N 1.788 120.455 118.700 -0.054 0.000 2.514 204 N HA 0.271 5.012 4.740 0.000 0.000 0.299 204 N C 0.368 175.829 175.510 -0.081 0.000 1.292 204 N CA -1.042 51.953 53.050 -0.092 0.000 0.963 204 N CB 0.470 38.903 38.487 -0.090 0.000 1.124 204 N HN 0.089 nan 8.380 nan 0.000 0.580 205 R N -1.588 118.861 120.500 -0.086 0.000 2.507 205 R HA 0.185 4.526 4.340 0.000 0.000 0.298 205 R C -0.671 175.583 176.300 -0.076 0.000 0.999 205 R CA -0.476 55.577 56.100 -0.079 0.000 1.082 205 R CB -0.183 30.071 30.300 -0.077 0.000 1.246 205 R HN 0.555 nan 8.270 nan 0.000 0.553 206 D N 2.244 122.597 120.400 -0.079 0.000 2.401 206 D HA -0.045 4.595 4.640 0.000 0.000 0.254 206 D C 0.485 176.728 176.300 -0.094 0.000 1.192 206 D CA 0.219 54.169 54.000 -0.083 0.000 0.885 206 D CB 0.751 41.500 40.800 -0.085 0.000 1.147 206 D HN 0.202 nan 8.370 nan 0.000 0.478 207 N N 2.815 121.459 118.700 -0.094 0.000 2.203 207 N HA 0.003 4.743 4.740 0.000 0.000 0.207 207 N C -0.181 175.257 175.510 -0.120 0.000 1.130 207 N CA -0.330 52.657 53.050 -0.105 0.000 0.861 207 N CB 0.123 38.553 38.487 -0.095 0.000 1.005 207 N HN 0.153 nan 8.380 nan 0.000 0.507 208 R N -0.165 120.263 120.500 -0.120 0.000 2.539 208 R HA 0.113 4.453 4.340 0.000 0.000 0.275 208 R C 0.377 176.573 176.300 -0.174 0.000 1.077 208 R CA -0.498 55.524 56.100 -0.130 0.000 1.097 208 R CB 0.430 30.673 30.300 -0.096 0.000 1.018 208 R HN 0.022 nan 8.270 nan 0.000 0.483 209 Y N 1.338 121.383 120.300 -0.424 0.000 2.373 209 Y HA 0.032 4.582 4.550 0.000 0.000 0.293 209 Y C -0.235 175.174 175.900 -0.819 0.000 1.129 209 Y CA 1.080 58.779 58.100 -0.670 0.000 1.226 209 Y CB 0.360 38.289 38.460 -0.886 0.000 1.000 209 Y HN 0.384 nan 8.280 nan 0.000 0.549 210 F N -1.977 117.908 119.950 -0.109 0.000 2.546 210 F HA 0.571 5.099 4.527 0.000 0.000 0.320 210 F C 0.589 176.297 175.800 -0.154 0.000 1.076 210 F CA -0.757 57.120 58.000 -0.206 0.000 0.928 210 F CB 1.538 40.355 39.000 -0.304 0.000 1.189 210 F HN -0.244 nan 8.300 nan 0.000 0.465 211 A N 0.529 123.374 122.820 0.042 0.000 2.500 211 A HA 0.275 4.595 4.320 0.000 0.000 0.267 211 A C -0.347 177.221 177.584 -0.026 0.000 1.290 211 A CA -0.366 51.660 52.037 -0.018 0.000 0.928 211 A CB -0.763 18.206 19.000 -0.051 0.000 1.066 211 A HN 0.678 nan 8.150 nan 0.000 0.516 212 D N -0.083 120.321 120.400 0.007 0.000 2.400 212 D HA 0.193 4.833 4.640 0.000 0.000 0.238 212 D C 1.294 177.512 176.300 -0.138 0.000 1.157 212 D CA 0.561 54.537 54.000 -0.041 0.000 0.889 212 D CB 0.711 41.510 40.800 -0.002 0.000 1.199 212 D HN 0.110 nan 8.370 nan 0.000 0.436 213 T N 0.414 114.829 114.554 -0.232 0.000 2.746 213 T HA -0.143 4.207 4.350 0.000 0.000 0.267 213 T C 0.307 174.556 174.700 -0.752 0.000 1.039 213 T CA 1.247 63.041 62.100 -0.510 0.000 1.142 213 T CB -0.253 68.209 68.868 -0.678 0.000 0.866 213 T HN 0.353 nan 8.240 nan 0.000 0.444 214 Y N 1.502 121.617 120.300 -0.309 0.000 2.356 214 Y HA 0.532 5.082 4.550 0.000 0.000 0.334 214 Y C 0.152 175.847 175.900 -0.341 0.000 0.958 214 Y CA -1.012 56.771 58.100 -0.529 0.000 1.196 214 Y CB 0.812 38.688 38.460 -0.974 0.000 1.137 214 Y HN 0.014 nan 8.280 nan 0.000 0.485 215 Q N 2.965 122.687 119.800 -0.129 0.000 2.303 215 Q HA 0.843 5.183 4.340 0.000 0.000 0.267 215 Q C -1.236 174.837 176.000 0.123 0.000 1.011 215 Q CA -0.848 54.977 55.803 0.037 0.000 0.740 215 Q CB 2.363 31.125 28.738 0.040 0.000 1.250 215 Q HN 0.796 nan 8.270 nan 0.000 0.458 216 A N 2.753 125.743 122.820 0.284 0.000 2.608 216 A HA 0.742 5.063 4.320 0.000 0.000 0.292 216 A C -1.507 176.442 177.584 0.609 0.000 1.066 216 A CA -0.739 51.536 52.037 0.396 0.000 0.676 216 A CB 1.534 20.702 19.000 0.281 0.000 1.277 216 A HN 0.520 nan 8.150 nan 0.000 0.413 217 M N 1.137 121.066 119.600 0.548 0.000 2.472 217 M HA 0.408 4.888 4.480 0.000 0.000 0.331 217 M C -2.603 173.832 176.300 0.226 0.000 1.170 217 M CA -2.440 53.087 55.300 0.379 0.000 1.009 217 M CB 0.910 33.628 32.600 0.197 0.000 1.672 217 M HN 0.277 nan 8.290 nan 0.000 0.453 218 P HA 0.006 nan 4.420 nan 0.000 0.262 218 P C 0.921 178.000 177.300 -0.368 0.000 1.199 218 P CA -0.127 62.667 63.100 -0.510 0.000 0.763 218 P CB 0.250 31.561 31.700 -0.649 0.000 0.790 219 L N 4.551 125.528 121.223 -0.411 0.000 2.089 219 L HA -0.219 4.122 4.340 0.000 0.000 0.213 219 L C 1.283 177.831 176.870 -0.537 0.000 1.079 219 L CA 2.184 56.751 54.840 -0.455 0.000 0.758 219 L CB -0.809 40.886 42.059 -0.606 0.000 0.891 219 L HN 0.494 nan 8.230 nan 0.000 0.433 220 H N -0.968 118.009 119.070 -0.155 0.000 2.512 220 H HA 0.556 5.113 4.556 0.000 0.000 0.276 220 H C 0.877 176.128 175.328 -0.128 0.000 1.126 220 H CA 0.392 56.380 56.048 -0.100 0.000 1.060 220 H CB -0.236 29.483 29.762 -0.072 0.000 1.646 220 H HN 0.327 nan 8.280 nan 0.000 0.571 221 G N -0.087 108.624 108.800 -0.148 0.000 2.663 221 G HA2 -0.247 3.714 3.960 0.000 0.000 0.686 221 G HA3 -0.247 3.714 3.960 0.000 0.000 0.686 221 G C 0.043 174.812 174.900 -0.218 0.000 1.288 221 G CA -0.484 44.499 45.100 -0.195 0.000 0.836 221 G HN 0.230 nan 8.290 nan 0.000 0.584 222 Y N 0.273 120.526 120.300 -0.078 0.000 2.184 222 Y HA -0.066 4.484 4.550 0.000 0.000 0.290 222 Y C 3.418 179.375 175.900 0.095 0.000 1.129 222 Y CA 2.356 60.453 58.100 -0.004 0.000 1.144 222 Y CB -0.395 38.090 38.460 0.042 0.000 0.995 222 Y HN 0.648 nan 8.280 nan 0.000 0.513 223 T N 0.203 114.857 114.554 0.167 0.000 2.699 223 T HA -0.197 4.153 4.350 0.000 0.000 0.268 223 T C 1.972 176.742 174.700 0.116 0.000 1.036 223 T CA 1.319 63.505 62.100 0.143 0.000 1.147 223 T CB -0.179 68.683 68.868 -0.009 0.000 0.862 223 T HN 0.209 nan 8.240 nan 0.000 0.446 224 R N 0.610 121.135 120.500 0.041 0.000 2.081 224 R HA 0.020 4.361 4.340 0.000 0.000 0.235 224 R C 2.463 178.749 176.300 -0.024 0.000 1.131 224 R CA 1.114 57.221 56.100 0.013 0.000 0.960 224 R CB -0.766 29.543 30.300 0.015 0.000 0.856 224 R HN 0.477 nan 8.270 nan 0.000 0.436 225 M N -0.266 119.287 119.600 -0.080 0.000 2.086 225 M HA -0.170 4.310 4.480 0.000 0.000 0.261 225 M C 1.769 177.931 176.300 -0.231 0.000 1.067 225 M CA 1.809 56.993 55.300 -0.194 0.000 1.116 225 M CB -0.211 32.194 32.600 -0.325 0.000 1.348 225 M HN -0.032 nan 8.290 nan 0.000 0.407 226 F N 0.871 120.719 119.950 -0.169 0.000 2.126 226 F HA -0.261 4.266 4.527 0.000 0.000 0.299 226 F C 2.555 178.250 175.800 -0.175 0.000 1.096 226 F CA 1.881 59.752 58.000 -0.215 0.000 1.255 226 F CB -0.593 38.291 39.000 -0.193 0.000 0.997 226 F HN 0.274 nan 8.300 nan 0.000 0.479 227 Q N -0.028 119.812 119.800 0.067 0.000 2.096 227 Q HA -0.227 4.113 4.340 0.000 0.000 0.204 227 Q C 1.944 177.928 176.000 -0.026 0.000 0.982 227 Q CA 1.589 57.402 55.803 0.018 0.000 0.850 227 Q CB -0.268 28.484 28.738 0.023 0.000 0.901 227 Q HN 0.368 nan 8.270 nan 0.000 0.422 228 N N 0.157 118.831 118.700 -0.043 0.000 2.188 228 N HA -0.132 4.608 4.740 0.000 0.000 0.184 228 N C 1.540 177.001 175.510 -0.082 0.000 1.018 228 N CA 1.056 54.103 53.050 -0.004 0.000 0.858 228 N CB -0.176 38.356 38.487 0.075 0.000 0.989 228 N HN 0.259 nan 8.380 nan 0.000 0.426 229 M N 0.098 119.479 119.600 -0.365 0.000 2.229 229 M HA -0.007 4.473 4.480 0.000 0.000 0.264 229 M C 0.894 176.992 176.300 -0.337 0.000 1.063 229 M CA 1.178 56.024 55.300 -0.757 0.000 1.114 229 M CB 0.203 32.297 32.600 -0.845 0.000 1.387 229 M HN 0.032 nan 8.290 nan 0.000 0.420 230 L N -0.907 120.216 121.223 -0.166 0.000 2.728 230 L HA 0.129 4.470 4.340 0.000 0.000 0.238 230 L C 1.871 178.712 176.870 -0.048 0.000 1.143 230 L CA -0.010 54.776 54.840 -0.090 0.000 0.937 230 L CB -0.137 41.889 42.059 -0.054 0.000 1.225 230 L HN 0.308 nan 8.230 nan 0.000 0.507 231 S N -1.943 113.736 115.700 -0.034 0.000 2.562 231 S HA -0.034 4.436 4.470 0.000 0.000 0.221 231 S C 1.108 175.711 174.600 0.005 0.000 0.975 231 S CA -0.192 58.004 58.200 -0.008 0.000 0.918 231 S CB -0.088 63.113 63.200 0.002 0.000 0.772 231 S HN 0.301 nan 8.310 nan 0.000 0.531 232 S N 3.150 118.854 115.700 0.006 0.000 2.573 232 S HA 0.101 4.571 4.470 0.000 0.000 0.297 232 S C -1.429 173.187 174.600 0.026 0.000 1.280 232 S CA -0.839 57.372 58.200 0.019 0.000 1.061 232 S CB 0.447 63.658 63.200 0.019 0.000 0.812 232 S HN 0.182 nan 8.310 nan 0.000 0.500 233 P HA -0.050 nan 4.420 nan 0.000 0.221 233 P C 0.530 177.866 177.300 0.059 0.000 1.145 233 P CA 0.928 64.053 63.100 0.041 0.000 0.795 233 P CB 0.025 31.747 31.700 0.038 0.000 0.775 234 N N -0.910 117.828 118.700 0.063 0.000 2.461 234 N HA 0.066 4.806 4.740 0.000 0.000 0.188 234 N C 0.297 175.864 175.510 0.095 0.000 1.134 234 N CA 0.405 53.510 53.050 0.091 0.000 0.878 234 N CB -0.083 38.459 38.487 0.090 0.000 0.972 234 N HN 0.253 nan 8.380 nan 0.000 0.456 235 I N 1.325 121.928 120.570 0.056 0.000 2.354 235 I HA 0.195 4.365 4.170 0.000 0.000 0.286 235 I C -0.318 175.808 176.117 0.014 0.000 1.007 235 I CA -0.839 60.474 61.300 0.020 0.000 1.167 235 I CB 1.086 39.077 38.000 -0.015 0.000 1.320 235 I HN -0.369 nan 8.210 nan 0.000 0.458 236 K N 5.899 126.298 120.400 -0.003 0.000 2.156 236 K HA 0.601 4.921 4.320 0.000 0.000 0.271 236 K C -0.611 175.941 176.600 -0.079 0.000 0.995 236 K CA -0.703 55.578 56.287 -0.011 0.000 0.890 236 K CB 2.556 35.082 32.500 0.043 0.000 1.073 236 K HN 0.249 nan 8.250 nan 0.000 0.454 237 V N 3.541 123.423 119.914 -0.055 0.000 2.495 237 V HA 0.462 4.582 4.120 0.000 0.000 0.298 237 V C -0.325 175.729 176.094 -0.067 0.000 1.031 237 V CA -0.845 61.409 62.300 -0.076 0.000 0.871 237 V CB 1.661 33.447 31.823 -0.061 0.000 0.988 237 V HN 0.745 nan 8.190 nan 0.000 0.432 238 M N 6.019 125.566 119.600 -0.088 0.000 2.142 238 M HA 0.617 5.097 4.480 0.000 0.000 0.299 238 M C -1.742 174.508 176.300 -0.084 0.000 0.960 238 M CA -0.241 55.017 55.300 -0.069 0.000 0.920 238 M CB 1.211 33.770 32.600 -0.067 0.000 1.541 238 M HN 0.534 nan 8.290 nan 0.000 0.429 239 L N 3.354 124.533 121.223 -0.074 0.000 2.313 239 L HA 0.544 4.884 4.340 0.000 0.000 0.268 239 L C 0.739 177.560 176.870 -0.081 0.000 1.010 239 L CA -0.858 53.922 54.840 -0.099 0.000 0.814 239 L CB 1.387 43.383 42.059 -0.105 0.000 1.304 239 L HN 0.951 nan 8.230 nan 0.000 0.441 240 N N 0.076 118.715 118.700 -0.101 0.000 2.725 240 N HA -0.162 4.578 4.740 0.000 0.000 0.249 240 N C -0.974 174.503 175.510 -0.055 0.000 1.103 240 N CA 0.983 53.988 53.050 -0.075 0.000 0.707 240 N CB -0.735 37.721 38.487 -0.051 0.000 1.043 240 N HN 0.761 nan 8.380 nan 0.000 0.553 241 T N 0.406 114.922 114.554 -0.063 0.000 2.906 241 T HA 0.145 4.495 4.350 0.000 0.000 0.302 241 T C -0.869 173.804 174.700 -0.044 0.000 1.002 241 T CA -0.747 61.326 62.100 -0.045 0.000 0.988 241 T CB 1.584 70.429 68.868 -0.038 0.000 0.972 241 T HN 0.120 nan 8.240 nan 0.000 0.447 242 D N 1.663 122.033 120.400 -0.050 0.000 2.382 242 D HA 0.032 4.672 4.640 0.000 0.000 0.245 242 D C 1.130 177.383 176.300 -0.077 0.000 1.120 242 D CA -0.349 53.618 54.000 -0.056 0.000 0.890 242 D CB 0.805 41.538 40.800 -0.112 0.000 1.201 242 D HN 0.701 nan 8.370 nan 0.000 0.433 243 Y N 3.109 123.360 120.300 -0.082 0.000 2.333 243 Y HA -0.040 4.510 4.550 0.000 0.000 0.290 243 Y C 2.015 177.841 175.900 -0.122 0.000 1.144 243 Y CA 0.762 58.793 58.100 -0.115 0.000 1.228 243 Y CB -0.209 38.188 38.460 -0.105 0.000 0.985 243 Y HN 0.284 nan 8.280 nan 0.000 0.542 244 R N 0.808 120.772 120.500 -0.894 0.000 2.152 244 R HA -0.106 4.234 4.340 0.000 0.000 0.232 244 R C 1.823 177.934 176.300 -0.313 0.000 1.117 244 R CA 1.494 57.200 56.100 -0.657 0.000 0.981 244 R CB -0.240 29.663 30.300 -0.662 0.000 0.870 244 R HN 0.573 nan 8.270 nan 0.000 0.451 245 E N 0.246 120.306 120.200 -0.234 0.000 2.347 245 E HA -0.125 4.225 4.350 0.000 0.000 0.196 245 E C 1.064 177.568 176.600 -0.161 0.000 1.008 245 E CA 0.911 57.242 56.400 -0.116 0.000 0.852 245 E CB 0.243 29.911 29.700 -0.053 0.000 0.783 245 E HN 0.406 nan 8.360 nan 0.000 0.505 246 I N -5.139 115.239 120.570 -0.320 0.000 4.557 246 I HA 0.344 4.514 4.170 0.000 0.000 0.333 246 I C 1.657 177.376 176.117 -0.664 0.000 1.332 246 I CA -0.103 60.769 61.300 -0.712 0.000 1.240 246 I CB 0.399 38.198 38.000 -0.335 0.000 1.312 246 I HN -0.172 nan 8.210 nan 0.000 0.457 247 A N 1.039 123.693 122.820 -0.278 0.000 2.067 247 A HA -0.096 4.224 4.320 0.000 0.000 0.219 247 A C 1.704 179.278 177.584 -0.016 0.000 1.158 247 A CA 1.845 53.894 52.037 0.021 0.000 0.661 247 A CB -0.686 18.416 19.000 0.170 0.000 0.801 247 A HN 0.431 nan 8.150 nan 0.000 0.452 248 D N -0.627 119.668 120.400 -0.174 0.000 2.219 248 D HA -0.071 4.570 4.640 0.000 0.000 0.205 248 D C 1.140 177.460 176.300 0.033 0.000 0.970 248 D CA 1.518 55.490 54.000 -0.047 0.000 0.851 248 D CB -0.211 40.607 40.800 0.029 0.000 0.943 248 D HN 0.763 nan 8.370 nan 0.000 0.488 249 F N -1.717 118.281 119.950 0.081 0.000 2.781 249 F HA 0.416 4.943 4.527 0.000 0.000 0.322 249 F C 0.133 175.994 175.800 0.102 0.000 1.108 249 F CA -0.628 57.412 58.000 0.067 0.000 1.179 249 F CB 0.220 39.248 39.000 0.046 0.000 1.072 249 F HN -0.302 nan 8.300 nan 0.000 0.545 250 I N 3.823 124.437 120.570 0.072 0.000 2.354 250 I HA 0.368 4.538 4.170 0.000 0.000 0.286 250 I C -2.473 173.818 176.117 0.289 0.000 1.007 250 I CA -2.142 59.298 61.300 0.233 0.000 1.167 250 I CB 1.493 39.625 38.000 0.221 0.000 1.320 250 I HN -0.198 nan 8.210 nan 0.000 0.458 251 P HA 0.144 nan 4.420 nan 0.000 0.271 251 P C -1.049 176.399 177.300 0.248 0.000 1.233 251 P CA 0.254 63.413 63.100 0.098 0.000 0.764 251 P CB 0.034 31.756 31.700 0.037 0.000 0.825 252 F N 0.190 120.192 119.950 0.086 0.000 2.601 252 F HA 0.493 5.020 4.527 0.000 0.000 0.309 252 F C 0.595 176.411 175.800 0.027 0.000 1.089 252 F CA -0.944 57.112 58.000 0.094 0.000 0.940 252 F CB 1.292 40.358 39.000 0.110 0.000 1.273 252 F HN -0.046 nan 8.300 nan 0.000 0.450 253 Q N 1.196 121.071 119.800 0.124 0.000 2.360 253 Q HA 0.178 4.518 4.340 0.000 0.000 0.202 253 Q C -0.779 175.277 176.000 0.093 0.000 0.915 253 Q CA 0.568 56.377 55.803 0.009 0.000 0.943 253 Q CB -0.202 28.519 28.738 -0.028 0.000 1.064 253 Q HN 0.922 nan 8.270 nan 0.000 0.511 254 H N -1.113 118.021 119.070 0.105 0.000 3.081 254 H HA 0.410 4.966 4.556 0.000 0.000 0.322 254 H C -1.729 173.732 175.328 0.223 0.000 1.266 254 H CA -0.367 55.725 56.048 0.074 0.000 1.279 254 H CB 0.994 30.596 29.762 -0.267 0.000 1.954 254 H HN 0.040 nan 8.280 nan 0.000 0.530 255 M N 5.687 125.268 119.600 -0.033 0.000 2.383 255 M HA 0.570 5.050 4.480 0.000 0.000 0.325 255 M C -1.541 174.755 176.300 -0.007 0.000 1.092 255 M CA -0.715 54.545 55.300 -0.066 0.000 0.961 255 M CB 1.098 33.593 32.600 -0.175 0.000 1.672 255 M HN 0.548 nan 8.290 nan 0.000 0.438 256 I N 4.591 125.168 120.570 0.012 0.000 2.362 256 I HA 0.301 4.471 4.170 0.000 0.000 0.289 256 I C -1.621 174.380 176.117 -0.193 0.000 0.994 256 I CA -0.787 60.487 61.300 -0.043 0.000 1.158 256 I CB 1.483 39.500 38.000 0.029 0.000 1.315 256 I HN 0.662 nan 8.210 nan 0.000 0.451 257 Y N 5.396 125.407 120.300 -0.481 0.000 2.364 257 Y HA 0.338 4.889 4.550 0.000 0.000 0.340 257 Y C 0.823 176.508 175.900 -0.357 0.000 0.975 257 Y CA -0.487 57.267 58.100 -0.576 0.000 1.089 257 Y CB 1.810 39.652 38.460 -1.030 0.000 1.192 257 Y HN 0.628 nan 8.280 nan 0.000 0.454 258 T N 0.988 115.010 114.554 -0.888 0.000 3.058 258 T HA 0.375 4.726 4.350 0.000 0.000 0.278 258 T C 0.757 175.077 174.700 -0.634 0.000 0.974 258 T CA 0.256 62.033 62.100 -0.538 0.000 0.893 258 T CB -0.382 68.320 68.868 -0.277 0.000 1.138 258 T HN 0.762 nan 8.240 nan 0.000 0.529 259 G N 2.442 110.487 108.800 -1.258 0.000 2.525 259 G HA2 0.538 4.498 3.960 0.000 0.000 0.276 259 G HA3 0.538 4.498 3.960 0.000 0.000 0.276 259 G C -2.747 172.052 174.900 -0.168 0.000 1.388 259 G CA -1.422 43.287 45.100 -0.652 0.000 1.050 259 G HN 0.248 nan 8.290 nan 0.000 0.520 260 P HA 0.149 nan 4.420 nan 0.000 0.271 260 P C 1.193 178.740 177.300 0.412 0.000 1.216 260 P CA -0.392 62.786 63.100 0.131 0.000 0.771 260 P CB 1.158 32.805 31.700 -0.087 0.000 0.864 261 V N 1.711 121.905 119.914 0.466 0.000 2.358 261 V HA -0.242 3.878 4.120 0.000 0.000 0.246 261 V C 1.926 178.102 176.094 0.137 0.000 1.047 261 V CA 2.244 64.801 62.300 0.429 0.000 1.035 261 V CB -1.614 30.461 31.823 0.421 0.000 0.658 261 V HN 0.474 nan 8.190 nan 0.000 0.452 262 D N 2.624 122.914 120.400 -0.184 0.000 2.133 262 D HA -0.211 4.429 4.640 0.000 0.000 0.195 262 D C 2.028 178.042 176.300 -0.477 0.000 0.997 262 D CA 2.102 55.727 54.000 -0.626 0.000 0.840 262 D CB -0.672 39.936 40.800 -0.319 0.000 0.947 262 D HN 0.514 nan 8.370 nan 0.000 0.452 263 A N -0.093 122.463 122.820 -0.439 0.000 1.972 263 A HA -0.058 4.262 4.320 0.000 0.000 0.219 263 A C 2.143 179.515 177.584 -0.354 0.000 1.169 263 A CA 1.199 52.812 52.037 -0.706 0.000 0.635 263 A CB -1.256 17.621 19.000 -0.205 0.000 0.810 263 A HN 0.291 nan 8.150 nan 0.000 0.446 264 F N -0.550 119.214 119.950 -0.311 0.000 2.171 264 F HA -0.088 4.439 4.527 0.000 0.000 0.300 264 F C 1.059 176.538 175.800 -0.534 0.000 1.090 264 F CA 1.306 58.992 58.000 -0.522 0.000 1.293 264 F CB -0.108 38.344 39.000 -0.912 0.000 1.013 264 F HN 0.180 nan 8.300 nan 0.000 0.486 265 F N 1.108 121.072 119.950 0.024 0.000 2.713 265 F HA 0.169 4.696 4.527 0.000 0.000 0.294 265 F C 0.359 176.093 175.800 -0.109 0.000 1.152 265 F CA -0.369 57.633 58.000 0.005 0.000 1.385 265 F CB -0.669 38.455 39.000 0.207 0.000 0.981 265 F HN -0.108 nan 8.300 nan 0.000 0.514 266 D N -0.013 120.287 120.400 -0.167 0.000 2.737 266 D HA -0.297 4.343 4.640 0.000 0.000 0.233 266 D C 0.269 176.603 176.300 0.057 0.000 1.155 266 D CA 0.989 54.901 54.000 -0.147 0.000 0.667 266 D CB -1.692 39.096 40.800 -0.019 0.000 1.060 266 D HN 0.434 nan 8.370 nan 0.000 0.427 267 F N -3.307 116.766 119.950 0.205 0.000 3.084 267 F HA -0.394 4.133 4.527 0.000 0.000 0.286 267 F C 2.410 178.336 175.800 0.209 0.000 0.855 267 F CA 0.557 58.709 58.000 0.252 0.000 1.091 267 F CB -2.762 36.335 39.000 0.161 0.000 1.177 267 F HN 0.458 nan 8.300 nan 0.000 0.542 268 C N -2.153 117.255 119.300 0.179 0.000 2.401 268 C HA -0.199 4.261 4.460 0.000 0.000 0.286 268 C C 1.933 176.806 174.990 -0.195 0.000 1.332 268 C CA 1.239 60.183 59.018 -0.124 0.000 1.795 268 C CB -1.389 26.118 27.740 -0.388 0.000 1.922 268 C HN 0.534 nan 8.230 nan 0.000 0.520 269 Y N 2.171 122.520 120.300 0.082 0.000 2.584 269 Y HA 0.507 5.057 4.550 0.000 0.000 0.254 269 Y C 1.397 177.382 175.900 0.142 0.000 1.177 269 Y CA -0.152 57.926 58.100 -0.038 0.000 1.216 269 Y CB -0.495 37.728 38.460 -0.396 0.000 1.172 269 Y HN 0.698 nan 8.280 nan 0.000 0.529 270 G N 0.660 109.688 108.800 0.380 0.000 2.612 270 G HA2 -0.156 3.804 3.960 0.000 0.000 0.686 270 G HA3 -0.156 3.804 3.960 0.000 0.000 0.686 270 G C -1.028 174.121 174.900 0.415 0.000 1.274 270 G CA -1.247 44.043 45.100 0.316 0.000 0.849 270 G HN 0.129 nan 8.290 nan 0.000 0.595 271 K N 0.189 120.744 120.400 0.258 0.000 2.412 271 K HA 0.439 4.760 4.320 0.000 0.000 0.284 271 K C 0.723 177.484 176.600 0.268 0.000 1.046 271 K CA -0.357 56.085 56.287 0.259 0.000 0.999 271 K CB 0.373 32.916 32.500 0.071 0.000 0.941 271 K HN 0.586 nan 8.250 nan 0.000 0.474 272 L N 7.957 129.359 121.223 0.298 0.000 2.361 272 L HA 0.259 4.599 4.340 0.000 0.000 0.278 272 L C -2.021 174.929 176.870 0.135 0.000 1.113 272 L CA -2.061 52.862 54.840 0.138 0.000 0.849 272 L CB 0.855 42.909 42.059 -0.008 0.000 1.155 272 L HN 0.627 nan 8.230 nan 0.000 0.452 273 P HA 0.084 nan 4.420 nan 0.000 0.266 273 P C -1.598 175.756 177.300 0.090 0.000 1.215 273 P CA 0.501 63.690 63.100 0.147 0.000 0.763 273 P CB 0.138 31.928 31.700 0.149 0.000 0.806 274 Y N 1.935 122.389 120.300 0.256 0.000 2.391 274 Y HA 0.504 5.055 4.550 0.000 0.000 0.341 274 Y C 0.854 176.863 175.900 0.182 0.000 0.965 274 Y CA -1.041 57.195 58.100 0.228 0.000 1.067 274 Y CB 1.910 40.478 38.460 0.180 0.000 1.199 274 Y HN 0.162 nan 8.280 nan 0.000 0.450 275 R N 1.267 121.981 120.500 0.355 0.000 2.490 275 R HA 0.583 4.924 4.340 0.000 0.000 0.278 275 R C -0.285 176.173 176.300 0.262 0.000 1.069 275 R CA -0.013 56.224 56.100 0.227 0.000 1.080 275 R CB 1.191 31.526 30.300 0.058 0.000 1.030 275 R HN 0.690 nan 8.270 nan 0.000 0.491 276 S N 2.133 117.937 115.700 0.173 0.000 2.806 276 S HA 0.799 5.269 4.470 0.000 0.000 0.315 276 S C -1.392 173.357 174.600 0.249 0.000 1.127 276 S CA -0.746 57.578 58.200 0.205 0.000 0.918 276 S CB 0.651 63.882 63.200 0.052 0.000 1.240 276 S HN 0.404 nan 8.310 nan 0.000 0.552 277 L N 1.163 122.570 121.223 0.306 0.000 2.465 277 L HA 0.559 4.900 4.340 0.000 0.000 0.257 277 L C -0.868 175.903 176.870 -0.165 0.000 0.988 277 L CA -0.578 54.260 54.840 -0.004 0.000 0.827 277 L CB 2.195 44.120 42.059 -0.223 0.000 1.397 277 L HN 0.674 nan 8.230 nan 0.000 0.410 278 E N 1.333 121.389 120.200 -0.240 0.000 2.195 278 E HA 0.585 4.935 4.350 0.000 0.000 0.271 278 E C -1.826 174.601 176.600 -0.289 0.000 0.923 278 E CA -0.583 55.708 56.400 -0.183 0.000 0.790 278 E CB 1.507 31.178 29.700 -0.048 0.000 1.155 278 E HN 0.351 nan 8.360 nan 0.000 0.402 279 F N 2.571 122.644 119.950 0.204 0.000 2.467 279 F HA 0.425 4.952 4.527 0.000 0.000 0.336 279 F C 0.371 176.220 175.800 0.081 0.000 1.123 279 F CA -0.941 57.133 58.000 0.124 0.000 0.964 279 F CB 1.548 40.574 39.000 0.045 0.000 1.136 279 F HN 0.297 nan 8.300 nan 0.000 0.447 280 R N 3.462 124.120 120.500 0.263 0.000 2.288 280 R HA 0.322 4.663 4.340 0.000 0.000 0.326 280 R C -1.076 175.294 176.300 0.118 0.000 0.959 280 R CA -0.475 55.754 56.100 0.214 0.000 0.834 280 R CB 0.339 30.816 30.300 0.295 0.000 1.157 280 R HN 0.684 nan 8.270 nan 0.000 0.470 281 H N 2.930 122.124 119.070 0.206 0.000 2.467 281 H HA 0.320 4.876 4.556 0.000 0.000 0.331 281 H C -0.530 174.860 175.328 0.105 0.000 1.120 281 H CA -0.261 55.880 56.048 0.154 0.000 1.270 281 H CB 1.821 31.646 29.762 0.105 0.000 1.466 281 H HN 0.605 nan 8.280 nan 0.000 0.504 282 E N 0.866 121.181 120.200 0.193 0.000 2.356 282 E HA 0.315 4.665 4.350 0.000 0.000 0.275 282 E C -1.004 175.576 176.600 -0.032 0.000 0.904 282 E CA -0.776 55.649 56.400 0.041 0.000 0.757 282 E CB 2.446 32.166 29.700 0.034 0.000 1.232 282 E HN 0.403 nan 8.360 nan 0.000 0.442 283 T N 1.524 115.976 114.554 -0.170 0.000 2.812 283 T HA 0.428 4.778 4.350 0.000 0.000 0.282 283 T C -1.205 173.326 174.700 -0.281 0.000 0.990 283 T CA -0.657 61.359 62.100 -0.140 0.000 0.960 283 T CB 0.581 69.398 68.868 -0.085 0.000 0.948 283 T HN 0.329 nan 8.240 nan 0.000 0.438 284 H N 0.750 119.810 119.070 -0.018 0.000 2.569 284 H HA 0.376 4.933 4.556 0.000 0.000 0.357 284 H C -0.442 174.861 175.328 -0.042 0.000 1.153 284 H CA -0.730 55.309 56.048 -0.014 0.000 1.193 284 H CB 1.246 31.006 29.762 -0.003 0.000 1.602 284 H HN 0.442 nan 8.280 nan 0.000 0.523 285 D N 1.502 121.956 120.400 0.091 0.000 2.713 285 D HA 0.148 4.788 4.640 0.000 0.000 0.229 285 D C -0.702 175.619 176.300 0.035 0.000 1.136 285 D CA 0.308 54.319 54.000 0.020 0.000 1.010 285 D CB -0.127 40.698 40.800 0.042 0.000 1.084 285 D HN 0.448 nan 8.370 nan 0.000 0.495 286 T N -0.151 114.416 114.554 0.021 0.000 2.830 286 T HA 0.143 4.493 4.350 0.000 0.000 0.322 286 T C 0.542 175.249 174.700 0.012 0.000 1.501 286 T CA -0.533 61.581 62.100 0.025 0.000 1.036 286 T CB 1.275 70.159 68.868 0.026 0.000 1.379 286 T HN 0.080 nan 8.240 nan 0.000 0.493 287 E N 0.599 120.812 120.200 0.022 0.000 2.216 287 E HA 0.056 4.406 4.350 0.000 0.000 0.192 287 E C 0.489 177.085 176.600 -0.007 0.000 0.988 287 E CA 0.430 56.842 56.400 0.020 0.000 0.834 287 E CB 0.390 30.110 29.700 0.032 0.000 0.772 287 E HN 0.407 nan 8.360 nan 0.000 0.479 288 Q N 0.478 120.276 119.800 -0.004 0.000 2.280 288 Q HA 0.131 4.471 4.340 0.000 0.000 0.259 288 Q C -0.532 175.472 176.000 0.006 0.000 0.964 288 Q CA -0.180 55.620 55.803 -0.006 0.000 0.844 288 Q CB 1.677 30.408 28.738 -0.011 0.000 1.334 288 Q HN 0.086 nan 8.270 nan 0.000 0.423 289 L N 4.186 125.411 121.223 0.002 0.000 2.221 289 L HA 0.362 4.702 4.340 0.000 0.000 0.202 289 L C -0.300 176.557 176.870 -0.021 0.000 1.074 289 L CA 1.109 55.919 54.840 -0.051 0.000 0.795 289 L CB 0.544 42.527 42.059 -0.127 0.000 0.960 289 L HN 0.564 nan 8.230 nan 0.000 0.458 290 L N 0.274 121.513 121.223 0.027 0.000 2.334 290 L HA 0.389 4.729 4.340 0.000 0.000 0.270 290 L C -1.545 175.345 176.870 0.032 0.000 1.018 290 L CA -1.628 53.203 54.840 -0.016 0.000 0.811 290 L CB 1.010 43.003 42.059 -0.109 0.000 1.271 290 L HN -0.141 nan 8.230 nan 0.000 0.443 291 P HA 0.024 nan 4.420 nan 0.000 0.235 291 P C 0.091 177.314 177.300 -0.129 0.000 1.177 291 P CA 0.632 63.714 63.100 -0.029 0.000 0.785 291 P CB 0.458 32.132 31.700 -0.045 0.000 0.885 292 T N -5.335 108.992 114.554 -0.377 0.000 2.778 292 T HA 0.527 4.877 4.350 0.000 0.000 0.293 292 T C 1.389 175.559 174.700 -0.885 0.000 1.144 292 T CA -0.135 61.617 62.100 -0.580 0.000 1.010 292 T CB 0.843 69.510 68.868 -0.335 0.000 1.325 292 T HN -0.124 nan 8.240 nan 0.000 0.515 293 G N 0.136 108.597 108.800 -0.566 0.000 2.422 293 G HA2 0.241 4.202 3.960 0.000 0.000 0.218 293 G HA3 0.241 4.202 3.960 0.000 0.000 0.218 293 G C 0.319 175.130 174.900 -0.150 0.000 1.146 293 G CA 0.876 45.856 45.100 -0.200 0.000 0.769 293 G HN 0.865 nan 8.290 nan 0.000 0.547 294 T N -0.673 113.738 114.554 -0.237 0.000 2.952 294 T HA 0.497 4.848 4.350 0.000 0.000 0.305 294 T C -1.149 173.404 174.700 -0.245 0.000 1.064 294 T CA -0.455 61.529 62.100 -0.195 0.000 1.008 294 T CB 2.751 71.564 68.868 -0.093 0.000 1.078 294 T HN -0.056 nan 8.240 nan 0.000 0.459 295 V N 4.019 123.814 119.914 -0.198 0.000 2.448 295 V HA 0.510 4.630 4.120 0.000 0.000 0.295 295 V C -0.298 175.672 176.094 -0.207 0.000 1.025 295 V CA -1.018 61.142 62.300 -0.234 0.000 0.859 295 V CB 1.763 33.450 31.823 -0.226 0.000 0.988 295 V HN 0.735 nan 8.190 nan 0.000 0.431 296 N N 2.551 121.105 118.700 -0.243 0.000 2.487 296 N HA 0.504 5.244 4.740 0.000 0.000 0.292 296 N C -1.179 174.180 175.510 -0.252 0.000 1.108 296 N CA -0.307 52.707 53.050 -0.060 0.000 0.956 296 N CB 1.201 39.699 38.487 0.019 0.000 1.176 296 N HN 0.588 nan 8.380 nan 0.000 0.484 297 Y N 1.278 121.692 120.300 0.192 0.000 2.863 297 Y HA 0.302 4.853 4.550 0.000 0.000 0.348 297 Y C -1.491 174.462 175.900 0.088 0.000 1.028 297 Y CA -1.623 56.557 58.100 0.133 0.000 1.213 297 Y CB 1.530 40.095 38.460 0.176 0.000 1.120 297 Y HN 0.526 nan 8.280 nan 0.000 0.598 298 P HA -0.098 nan 4.420 nan 0.000 0.217 298 P C 0.464 177.786 177.300 0.036 0.000 1.150 298 P CA 1.578 64.771 63.100 0.155 0.000 0.832 298 P CB 0.557 32.270 31.700 0.021 0.000 0.787 299 N N -1.536 117.168 118.700 0.007 0.000 2.159 299 N HA 0.091 4.831 4.740 0.000 0.000 0.217 299 N C -0.243 175.223 175.510 -0.075 0.000 1.223 299 N CA 0.243 53.265 53.050 -0.047 0.000 0.896 299 N CB 0.944 39.382 38.487 -0.081 0.000 1.064 299 N HN 0.174 nan 8.380 nan 0.000 0.518 300 D N 0.176 120.554 120.400 -0.037 0.000 2.601 300 D HA 0.361 5.001 4.640 0.000 0.000 0.230 300 D C -0.452 175.690 176.300 -0.264 0.000 1.106 300 D CA -0.172 53.696 54.000 -0.220 0.000 0.873 300 D CB 2.013 42.677 40.800 -0.228 0.000 1.515 300 D HN -0.158 nan 8.370 nan 0.000 0.468 301 Y N -0.654 119.421 120.300 -0.374 0.000 2.505 301 Y HA -0.254 4.296 4.550 0.000 0.000 0.021 301 Y C 1.109 176.668 175.900 -0.569 0.000 1.700 301 Y CA 0.090 57.795 58.100 -0.659 0.000 1.420 301 Y CB -0.972 36.648 38.460 -1.399 0.000 2.065 301 Y HN 0.499 nan 8.280 nan 0.000 0.254 302 A N 0.663 123.272 122.820 -0.352 0.000 2.014 302 A HA 0.067 4.387 4.320 0.000 0.000 0.218 302 A C 0.299 177.730 177.584 -0.256 0.000 1.163 302 A CA 1.530 53.468 52.037 -0.165 0.000 0.652 302 A CB -0.689 18.374 19.000 0.104 0.000 0.808 302 A HN 0.655 nan 8.150 nan 0.000 0.449 303 Y N -1.889 118.215 120.300 -0.327 0.000 2.335 303 Y HA 0.506 5.056 4.550 0.000 0.000 0.323 303 Y C 1.451 177.202 175.900 -0.249 0.000 1.224 303 Y CA -0.474 57.301 58.100 -0.542 0.000 1.241 303 Y CB -0.008 37.976 38.460 -0.793 0.000 1.235 303 Y HN 0.038 nan 8.280 nan 0.000 0.492 304 T N -1.224 113.298 114.554 -0.053 0.000 3.014 304 T HA 0.194 4.544 4.350 0.000 0.000 0.263 304 T C 0.272 175.076 174.700 0.173 0.000 1.078 304 T CA 0.599 62.618 62.100 -0.136 0.000 1.135 304 T CB -0.205 68.418 68.868 -0.409 0.000 0.895 304 T HN 0.878 nan 8.240 nan 0.000 0.480 305 R N -0.630 120.010 120.500 0.234 0.000 2.728 305 R HA 0.609 4.949 4.340 0.000 0.000 0.274 305 R C -2.363 173.943 176.300 0.009 0.000 1.032 305 R CA -1.123 55.118 56.100 0.235 0.000 0.866 305 R CB 1.180 31.570 30.300 0.150 0.000 1.263 305 R HN 0.030 nan 8.270 nan 0.000 0.475 306 V N 0.304 120.161 119.914 -0.095 0.000 2.656 306 V HA 0.699 4.820 4.120 0.000 0.000 0.307 306 V C -0.477 175.417 176.094 -0.334 0.000 1.051 306 V CA -0.859 61.180 62.300 -0.435 0.000 0.893 306 V CB 1.904 33.348 31.823 -0.633 0.000 0.999 306 V HN 0.847 nan 8.190 nan 0.000 0.426 307 S N 2.100 117.548 115.700 -0.421 0.000 2.542 307 S HA 0.627 5.098 4.470 0.000 0.000 0.293 307 S C -0.785 173.484 174.600 -0.552 0.000 1.089 307 S CA -0.724 57.234 58.200 -0.402 0.000 0.961 307 S CB 2.159 65.135 63.200 -0.373 0.000 1.062 307 S HN 0.900 nan 8.310 nan 0.000 0.483 308 E N 1.370 121.334 120.200 -0.392 0.000 2.182 308 E HA 0.358 4.708 4.350 0.000 0.000 0.258 308 E C -0.476 176.002 176.600 -0.204 0.000 0.879 308 E CA -0.486 55.753 56.400 -0.269 0.000 0.754 308 E CB 0.444 30.154 29.700 0.016 0.000 1.162 308 E HN 0.599 nan 8.360 nan 0.000 0.419 309 F N 3.278 123.191 119.950 -0.063 0.000 2.216 309 F HA -0.120 4.407 4.527 0.000 0.000 0.300 309 F C 2.026 177.753 175.800 -0.122 0.000 1.085 309 F CA 0.839 58.750 58.000 -0.148 0.000 1.326 309 F CB 0.057 38.910 39.000 -0.247 0.000 1.027 309 F HN 0.445 nan 8.300 nan 0.000 0.497 310 K N -0.561 119.870 120.400 0.051 0.000 2.211 310 K HA -0.188 4.132 4.320 0.000 0.000 0.204 310 K C 1.794 178.339 176.600 -0.093 0.000 1.047 310 K CA 1.163 57.428 56.287 -0.038 0.000 0.935 310 K CB -0.339 32.117 32.500 -0.073 0.000 0.728 310 K HN 0.392 nan 8.250 nan 0.000 0.452 311 H N 0.198 119.242 119.070 -0.044 0.000 2.387 311 H HA -0.065 4.491 4.556 0.000 0.000 0.299 311 H C 2.093 177.267 175.328 -0.257 0.000 1.090 311 H CA 1.401 57.426 56.048 -0.039 0.000 1.332 311 H CB 0.064 29.853 29.762 0.045 0.000 1.386 311 H HN 0.189 nan 8.280 nan 0.000 0.516 312 I N 0.322 120.793 120.570 -0.165 0.000 2.400 312 I HA -0.150 4.020 4.170 0.000 0.000 0.248 312 I C 2.611 178.493 176.117 -0.393 0.000 1.109 312 I CA 1.434 62.422 61.300 -0.522 0.000 1.425 312 I CB -0.135 37.828 38.000 -0.062 0.000 1.094 312 I HN 0.229 nan 8.210 nan 0.000 0.425 313 T N -2.037 112.431 114.554 -0.144 0.000 3.054 313 T HA 0.173 4.524 4.350 0.000 0.000 0.259 313 T C 1.736 176.392 174.700 -0.073 0.000 1.092 313 T CA 0.604 62.655 62.100 -0.081 0.000 1.121 313 T CB 0.140 68.977 68.868 -0.051 0.000 0.912 313 T HN 0.500 nan 8.240 nan 0.000 0.489 314 G N 1.277 110.028 108.800 -0.082 0.000 2.168 314 G HA2 -0.329 3.631 3.960 0.000 0.000 0.263 314 G HA3 -0.329 3.631 3.960 0.000 0.000 0.263 314 G C -0.090 174.809 174.900 -0.003 0.000 0.977 314 G CA 0.437 45.517 45.100 -0.034 0.000 0.659 314 G HN 0.950 nan 8.290 nan 0.000 0.533 315 Q N 0.328 120.131 119.800 0.005 0.000 2.395 315 Q HA 0.349 4.689 4.340 0.000 0.000 0.271 315 Q C 0.933 176.969 176.000 0.060 0.000 1.026 315 Q CA -0.028 55.806 55.803 0.052 0.000 0.900 315 Q CB 0.312 29.093 28.738 0.072 0.000 1.266 315 Q HN 0.720 nan 8.270 nan 0.000 0.430 316 R N 2.623 123.173 120.500 0.084 0.000 2.532 316 R HA 0.526 4.866 4.340 0.000 0.000 0.295 316 R C -1.057 175.338 176.300 0.158 0.000 0.968 316 R CA -0.733 55.420 56.100 0.088 0.000 0.916 316 R CB 1.451 31.783 30.300 0.053 0.000 1.124 316 R HN 0.674 nan 8.270 nan 0.000 0.463 317 H N 1.436 120.531 119.070 0.042 0.000 3.060 317 H HA 0.025 4.582 4.556 0.000 0.000 0.330 317 H C -0.381 174.993 175.328 0.078 0.000 1.305 317 H CA -0.508 55.580 56.048 0.066 0.000 1.209 317 H CB 1.503 31.292 29.762 0.045 0.000 1.913 317 H HN 0.999 nan 8.280 nan 0.000 0.534 318 H N 2.161 121.279 119.070 0.079 0.000 2.548 318 H HA 0.199 4.755 4.556 0.000 0.000 0.268 318 H C -0.514 174.944 175.328 0.218 0.000 0.975 318 H CA 0.212 56.323 56.048 0.105 0.000 1.195 318 H CB 1.023 30.787 29.762 0.003 0.000 1.397 318 H HN 0.472 nan 8.280 nan 0.000 0.572 319 Q N 0.275 120.117 119.800 0.071 0.000 2.699 319 Q HA 0.447 4.787 4.340 0.000 0.000 0.240 319 Q C -0.782 175.179 176.000 -0.065 0.000 1.033 319 Q CA -0.949 54.790 55.803 -0.108 0.000 0.938 319 Q CB 2.299 30.920 28.738 -0.195 0.000 1.312 319 Q HN 0.154 nan 8.270 nan 0.000 0.507 320 T N -0.400 114.106 114.554 -0.080 0.000 2.923 320 T HA 0.502 4.852 4.350 0.000 0.000 0.311 320 T C -1.514 173.176 174.700 -0.016 0.000 1.183 320 T CA -0.435 61.631 62.100 -0.056 0.000 1.020 320 T CB 1.496 70.361 68.868 -0.005 0.000 1.165 320 T HN 0.429 nan 8.240 nan 0.000 0.482 321 S N 1.806 117.507 115.700 0.001 0.000 2.503 321 S HA 0.833 5.303 4.470 0.000 0.000 0.301 321 S C -0.347 174.316 174.600 0.105 0.000 1.087 321 S CA -0.647 57.599 58.200 0.077 0.000 1.042 321 S CB 1.481 64.726 63.200 0.076 0.000 1.043 321 S HN 0.935 nan 8.310 nan 0.000 0.489 322 V N 0.268 120.225 119.914 0.072 0.000 3.141 322 V HA 0.980 5.100 4.120 0.000 0.000 0.312 322 V C -0.907 175.120 176.094 -0.113 0.000 1.157 322 V CA -0.778 61.433 62.300 -0.148 0.000 1.041 322 V CB 1.766 33.462 31.823 -0.212 0.000 1.071 322 V HN 0.632 nan 8.190 nan 0.000 0.441 323 V N 1.446 121.149 119.914 -0.352 0.000 2.808 323 V HA 0.668 4.788 4.120 0.000 0.000 0.308 323 V C -1.768 174.082 176.094 -0.406 0.000 1.099 323 V CA -0.410 61.720 62.300 -0.282 0.000 0.920 323 V CB 2.092 33.776 31.823 -0.233 0.000 1.014 323 V HN 0.894 nan 8.190 nan 0.000 0.425 324 Y N 3.853 124.049 120.300 -0.173 0.000 2.330 324 Y HA 0.570 5.120 4.550 0.000 0.000 0.336 324 Y C 0.559 176.387 175.900 -0.121 0.000 1.036 324 Y CA -0.368 57.556 58.100 -0.293 0.000 1.125 324 Y CB 1.551 39.724 38.460 -0.479 0.000 1.194 324 Y HN 0.574 nan 8.280 nan 0.000 0.469 325 E N 3.032 123.198 120.200 -0.056 0.000 2.175 325 E HA 0.307 4.657 4.350 0.000 0.000 0.278 325 E C -1.657 174.837 176.600 -0.177 0.000 0.969 325 E CA -0.786 55.599 56.400 -0.026 0.000 0.796 325 E CB 1.220 30.936 29.700 0.027 0.000 1.104 325 E HN 0.485 nan 8.360 nan 0.000 0.395 326 Y N 2.396 122.657 120.300 -0.065 0.000 2.328 326 Y HA 0.276 4.826 4.550 0.000 0.000 0.333 326 Y C -2.232 173.599 175.900 -0.115 0.000 0.958 326 Y CA -3.002 55.070 58.100 -0.047 0.000 1.167 326 Y CB 1.134 39.582 38.460 -0.020 0.000 1.151 326 Y HN 0.393 nan 8.280 nan 0.000 0.470 327 P HA 0.095 nan 4.420 nan 0.000 0.265 327 P C -0.373 176.924 177.300 -0.006 0.000 1.187 327 P CA 0.092 63.147 63.100 -0.076 0.000 0.766 327 P CB 0.671 32.285 31.700 -0.144 0.000 0.820 328 R N 1.844 122.343 120.500 -0.002 0.000 2.673 328 R HA 0.521 4.861 4.340 0.000 0.000 0.281 328 R C 0.671 176.993 176.300 0.036 0.000 0.991 328 R CA -0.910 55.206 56.100 0.025 0.000 0.896 328 R CB 1.713 32.035 30.300 0.037 0.000 1.201 328 R HN 0.393 nan 8.270 nan 0.000 0.457 329 A N 1.393 124.238 122.820 0.041 0.000 2.067 329 A HA 0.024 4.344 4.320 0.000 0.000 0.217 329 A C 0.261 177.884 177.584 0.064 0.000 1.156 329 A CA 1.125 53.198 52.037 0.059 0.000 0.683 329 A CB 0.171 19.203 19.000 0.054 0.000 0.808 329 A HN 0.564 nan 8.150 nan 0.000 0.455 330 E N -2.444 117.785 120.200 0.048 0.000 2.288 330 E HA 0.574 4.924 4.350 0.000 0.000 0.268 330 E C -0.013 176.606 176.600 0.032 0.000 0.885 330 E CA 0.540 56.964 56.400 0.041 0.000 0.767 330 E CB 2.025 31.743 29.700 0.030 0.000 1.220 330 E HN 0.681 nan 8.360 nan 0.000 0.427 331 G N 2.012 110.822 108.800 0.017 0.000 2.334 331 G HA2 -0.044 3.916 3.960 0.000 0.000 0.315 331 G HA3 -0.044 3.916 3.960 0.000 0.000 0.315 331 G C -1.395 173.457 174.900 -0.080 0.000 1.284 331 G CA -0.980 44.119 45.100 -0.002 0.000 0.985 331 G HN 0.497 nan 8.290 nan 0.000 0.504 332 D N 2.387 122.697 120.400 -0.151 0.000 2.525 332 D HA 0.339 4.979 4.640 0.000 0.000 0.235 332 D C -1.675 174.260 176.300 -0.608 0.000 1.137 332 D CA 0.128 53.926 54.000 -0.337 0.000 0.868 332 D CB 0.849 41.449 40.800 -0.335 0.000 1.180 332 D HN 0.266 nan 8.370 nan 0.000 0.465 333 P HA 0.048 nan 4.420 nan 0.000 0.276 333 P C -0.412 176.670 177.300 -0.363 0.000 1.243 333 P CA 0.226 63.115 63.100 -0.352 0.000 0.768 333 P CB 0.417 31.789 31.700 -0.546 0.000 0.856 334 Y N 1.341 121.707 120.300 0.109 0.000 2.701 334 Y HA 0.192 4.743 4.550 0.000 0.000 0.275 334 Y C 0.383 176.196 175.900 -0.145 0.000 1.133 334 Y CA -0.196 57.899 58.100 -0.009 0.000 1.241 334 Y CB 0.457 38.946 38.460 0.048 0.000 1.389 334 Y HN 0.185 nan 8.280 nan 0.000 0.486 335 Y N 2.172 122.597 120.300 0.208 0.000 2.331 335 Y HA 0.396 4.946 4.550 0.000 0.000 0.334 335 Y C -2.533 173.432 175.900 0.108 0.000 0.960 335 Y CA -3.825 54.299 58.100 0.039 0.000 1.130 335 Y CB 0.822 39.198 38.460 -0.140 0.000 1.164 335 Y HN -0.187 nan 8.280 nan 0.000 0.458 336 P HA 0.020 nan 4.420 nan 0.000 0.269 336 P C -0.513 176.703 177.300 -0.140 0.000 1.217 336 P CA -0.013 62.776 63.100 -0.517 0.000 0.783 336 P CB 1.365 32.379 31.700 -1.144 0.000 0.898 337 V N 3.775 123.637 119.914 -0.087 0.000 2.257 337 V HA 0.205 4.325 4.120 0.000 0.000 0.269 337 V C -2.162 173.915 176.094 -0.029 0.000 1.040 337 V CA -1.807 60.522 62.300 0.047 0.000 0.813 337 V CB 0.801 32.733 31.823 0.182 0.000 1.065 337 V HN 0.473 nan 8.190 nan 0.000 0.457 338 P HA 0.320 nan 4.420 nan 0.000 0.274 338 P C -0.369 176.894 177.300 -0.061 0.000 1.291 338 P CA 0.040 63.109 63.100 -0.051 0.000 0.815 338 P CB 0.205 31.876 31.700 -0.049 0.000 0.897 339 R N 2.832 123.339 120.500 0.011 0.000 2.692 339 R HA 0.463 4.804 4.340 0.000 0.000 0.269 339 R C -2.738 173.581 176.300 0.031 0.000 1.030 339 R CA -1.990 54.110 56.100 -0.001 0.000 0.882 339 R CB -0.052 30.239 30.300 -0.015 0.000 1.250 339 R HN -0.088 nan 8.270 nan 0.000 0.465 340 P HA -0.313 nan 4.420 nan 0.000 0.217 340 P C 0.898 178.215 177.300 0.029 0.000 1.162 340 P CA 1.974 65.086 63.100 0.021 0.000 0.901 340 P CB 0.066 31.772 31.700 0.009 0.000 0.793 341 E N -1.037 119.180 120.200 0.027 0.000 2.106 341 E HA -0.177 4.173 4.350 0.000 0.000 0.192 341 E C 1.483 178.105 176.600 0.037 0.000 0.984 341 E CA 1.214 57.630 56.400 0.026 0.000 0.806 341 E CB -1.245 28.471 29.700 0.026 0.000 0.750 341 E HN 0.278 nan 8.360 nan 0.000 0.458 342 N N 1.814 120.550 118.700 0.060 0.000 2.216 342 N HA -0.019 4.721 4.740 0.000 0.000 0.183 342 N C 1.888 177.437 175.510 0.065 0.000 1.017 342 N CA 1.591 54.681 53.050 0.066 0.000 0.861 342 N CB -0.463 38.112 38.487 0.147 0.000 0.986 342 N HN 0.332 nan 8.380 nan 0.000 0.428 343 A N 1.100 123.988 122.820 0.113 0.000 2.019 343 A HA -0.143 4.178 4.320 0.000 0.000 0.219 343 A C 2.069 179.713 177.584 0.101 0.000 1.164 343 A CA 1.312 53.437 52.037 0.146 0.000 0.644 343 A CB -0.349 18.724 19.000 0.122 0.000 0.805 343 A HN 0.335 nan 8.150 nan 0.000 0.449 344 E N -0.539 119.684 120.200 0.040 0.000 2.051 344 E HA -0.026 4.324 4.350 0.000 0.000 0.189 344 E C 1.986 178.557 176.600 -0.050 0.000 0.979 344 E CA 0.569 56.960 56.400 -0.015 0.000 0.803 344 E CB -0.218 29.465 29.700 -0.028 0.000 0.761 344 E HN 0.547 nan 8.360 nan 0.000 0.451 345 L N 0.575 121.787 121.223 -0.017 0.000 2.013 345 L HA -0.246 4.094 4.340 0.000 0.000 0.212 345 L C 2.570 179.476 176.870 0.060 0.000 1.073 345 L CA 1.665 56.508 54.840 0.004 0.000 0.753 345 L CB -0.353 41.753 42.059 0.078 0.000 0.890 345 L HN 0.282 nan 8.230 nan 0.000 0.432 346 Y N 0.957 121.209 120.300 -0.081 0.000 2.207 346 Y HA -0.327 4.224 4.550 0.000 0.000 0.287 346 Y C 2.490 178.388 175.900 -0.002 0.000 1.156 346 Y CA 1.918 59.971 58.100 -0.079 0.000 1.182 346 Y CB -0.220 38.076 38.460 -0.273 0.000 0.979 346 Y HN 0.020 nan 8.280 nan 0.000 0.521 347 K N 0.829 121.096 120.400 -0.221 0.000 2.103 347 K HA -0.163 4.157 4.320 0.000 0.000 0.207 347 K C 1.894 178.287 176.600 -0.345 0.000 1.048 347 K CA 1.699 57.810 56.287 -0.293 0.000 0.930 347 K CB -0.105 32.309 32.500 -0.142 0.000 0.716 347 K HN 0.301 nan 8.250 nan 0.000 0.444 348 K N -0.932 119.260 120.400 -0.347 0.000 2.103 348 K HA -0.116 4.205 4.320 0.000 0.000 0.204 348 K C 2.275 178.677 176.600 -0.329 0.000 1.052 348 K CA 1.454 57.457 56.287 -0.472 0.000 0.945 348 K CB -0.459 31.494 32.500 -0.911 0.000 0.722 348 K HN 0.287 nan 8.250 nan 0.000 0.443 349 Y N 1.884 122.069 120.300 -0.193 0.000 2.314 349 Y HA -0.121 4.429 4.550 0.000 0.000 0.293 349 Y C 2.693 178.301 175.900 -0.487 0.000 1.129 349 Y CA 1.151 59.097 58.100 -0.255 0.000 1.201 349 Y CB -0.040 38.378 38.460 -0.071 0.000 0.999 349 Y HN 0.242 nan 8.280 nan 0.000 0.541 350 E N 0.454 120.347 120.200 -0.511 0.000 2.110 350 E HA -0.234 4.116 4.350 0.000 0.000 0.193 350 E C 2.301 178.695 176.600 -0.343 0.000 0.988 350 E CA 0.982 57.058 56.400 -0.540 0.000 0.804 350 E CB -0.145 29.134 29.700 -0.701 0.000 0.745 350 E HN 0.431 nan 8.360 nan 0.000 0.458 351 A N 1.101 123.737 122.820 -0.306 0.000 1.902 351 A HA -0.152 4.168 4.320 0.000 0.000 0.217 351 A C 2.199 179.642 177.584 -0.234 0.000 1.181 351 A CA 1.163 53.066 52.037 -0.224 0.000 0.623 351 A CB -0.619 18.261 19.000 -0.200 0.000 0.818 351 A HN 0.312 nan 8.150 nan 0.000 0.443 352 L N -0.907 120.091 121.223 -0.374 0.000 2.056 352 L HA -0.186 4.154 4.340 0.000 0.000 0.207 352 L C 3.133 179.827 176.870 -0.292 0.000 1.078 352 L CA 1.064 55.601 54.840 -0.505 0.000 0.749 352 L CB -0.686 40.615 42.059 -1.262 0.000 0.901 352 L HN 0.447 nan 8.230 nan 0.000 0.433 353 A N 0.098 122.689 122.820 -0.382 0.000 1.883 353 A HA -0.249 4.071 4.320 0.000 0.000 0.217 353 A C 1.892 179.397 177.584 -0.133 0.000 1.186 353 A CA 2.111 53.890 52.037 -0.429 0.000 0.624 353 A CB -0.601 17.796 19.000 -1.005 0.000 0.822 353 A HN 0.350 nan 8.150 nan 0.000 0.444 354 D N -0.103 120.228 120.400 -0.115 0.000 2.218 354 D HA -0.015 4.625 4.640 0.000 0.000 0.204 354 D C 1.776 178.099 176.300 0.038 0.000 0.976 354 D CA 1.407 55.400 54.000 -0.012 0.000 0.853 354 D CB -0.231 40.548 40.800 -0.034 0.000 0.939 354 D HN 0.452 nan 8.370 nan 0.000 0.481 355 A N -0.156 122.681 122.820 0.027 0.000 2.275 355 A HA 0.465 4.785 4.320 0.000 0.000 0.212 355 A C 0.997 178.658 177.584 0.128 0.000 1.201 355 A CA 0.162 52.235 52.037 0.060 0.000 0.843 355 A CB 0.000 19.014 19.000 0.023 0.000 0.873 355 A HN 0.122 nan 8.150 nan 0.000 0.492 356 A N 0.284 123.222 122.820 0.197 0.000 2.350 356 A HA 0.438 4.758 4.320 0.000 0.000 0.293 356 A C 1.014 178.706 177.584 0.180 0.000 1.231 356 A CA -0.450 51.739 52.037 0.253 0.000 0.883 356 A CB 0.237 19.480 19.000 0.405 0.000 1.133 356 A HN 0.355 nan 8.150 nan 0.000 0.533 357 Q N 1.208 121.089 119.800 0.135 0.000 2.167 357 Q HA -0.091 4.249 4.340 0.000 0.000 0.202 357 Q C -0.227 175.832 176.000 0.099 0.000 0.970 357 Q CA 1.353 57.222 55.803 0.110 0.000 0.855 357 Q CB 0.219 29.008 28.738 0.086 0.000 0.911 357 Q HN 0.783 nan 8.270 nan 0.000 0.438 358 D N -0.090 120.324 120.400 0.024 0.000 2.720 358 D HA 0.206 4.846 4.640 0.000 0.000 0.285 358 D C -0.737 175.259 176.300 -0.506 0.000 1.359 358 D CA 0.044 53.941 54.000 -0.172 0.000 0.818 358 D CB 1.286 42.050 40.800 -0.060 0.000 1.108 358 D HN -0.125 nan 8.370 nan 0.000 0.474 359 V N 0.598 120.355 119.914 -0.263 0.000 2.623 359 V HA 0.390 4.511 4.120 0.000 0.000 0.304 359 V C 0.023 176.091 176.094 -0.043 0.000 1.054 359 V CA -0.569 61.572 62.300 -0.264 0.000 0.882 359 V CB 2.311 34.008 31.823 -0.211 0.000 1.002 359 V HN -0.079 nan 8.190 nan 0.000 0.424 360 T N 4.934 119.462 114.554 -0.043 0.000 2.779 360 T HA 0.671 5.021 4.350 0.000 0.000 0.280 360 T C -0.726 173.957 174.700 -0.029 0.000 0.987 360 T CA -0.153 62.043 62.100 0.160 0.000 0.966 360 T CB 0.674 69.718 68.868 0.292 0.000 0.933 360 T HN 0.283 nan 8.240 nan 0.000 0.442 361 F N 2.664 122.659 119.950 0.075 0.000 2.410 361 F HA 0.659 5.186 4.527 0.000 0.000 0.349 361 F C 0.342 176.209 175.800 0.111 0.000 1.117 361 F CA -0.907 57.149 58.000 0.093 0.000 1.104 361 F CB 1.315 40.390 39.000 0.125 0.000 1.122 361 F HN 0.286 nan 8.300 nan 0.000 0.483 362 V N 2.513 122.547 119.914 0.200 0.000 3.048 362 V HA 0.953 5.073 4.120 0.000 0.000 0.303 362 V C -0.558 175.611 176.094 0.125 0.000 1.214 362 V CA 0.192 62.594 62.300 0.170 0.000 0.984 362 V CB 1.472 33.374 31.823 0.131 0.000 1.054 362 V HN 1.300 nan 8.190 nan 0.000 0.430 363 G N 4.562 113.461 108.800 0.165 0.000 2.440 363 G HA2 -0.041 3.919 3.960 0.000 0.000 0.684 363 G HA3 -0.041 3.919 3.960 0.000 0.000 0.684 363 G C 0.064 175.056 174.900 0.154 0.000 1.309 363 G CA 0.209 45.402 45.100 0.154 0.000 0.931 363 G HN 1.379 nan 8.290 nan 0.000 0.612 364 R N -0.340 120.254 120.500 0.157 0.000 2.096 364 R HA -0.050 4.291 4.340 0.000 0.000 0.240 364 R C 2.321 178.688 176.300 0.111 0.000 1.139 364 R CA 2.232 58.404 56.100 0.119 0.000 0.952 364 R CB -0.376 30.009 30.300 0.141 0.000 0.854 364 R HN 0.557 nan 8.270 nan 0.000 0.436 365 L N -0.277 121.015 121.223 0.114 0.000 2.131 365 L HA 0.027 4.367 4.340 0.000 0.000 0.206 365 L C 2.651 179.684 176.870 0.272 0.000 1.087 365 L CA 1.009 55.948 54.840 0.165 0.000 0.767 365 L CB -0.457 41.577 42.059 -0.042 0.000 0.917 365 L HN 0.305 nan 8.230 nan 0.000 0.441 366 A N -0.118 122.825 122.820 0.206 0.000 2.067 366 A HA -0.081 4.239 4.320 0.000 0.000 0.217 366 A C 2.017 179.851 177.584 0.418 0.000 1.156 366 A CA 1.629 53.878 52.037 0.353 0.000 0.683 366 A CB -0.483 18.677 19.000 0.267 0.000 0.808 366 A HN 0.481 nan 8.150 nan 0.000 0.455 367 T N -7.368 107.344 114.554 0.264 0.000 3.084 367 T HA 0.224 4.574 4.350 0.000 0.000 0.270 367 T C 0.228 174.832 174.700 -0.161 0.000 1.008 367 T CA 0.084 62.297 62.100 0.188 0.000 0.900 367 T CB -0.422 68.552 68.868 0.176 0.000 1.084 367 T HN 0.636 nan 8.240 nan 0.000 0.538 368 Y N 2.148 122.305 120.300 -0.239 0.000 3.125 368 Y HA -0.253 4.298 4.550 0.000 0.000 0.200 368 Y C -0.364 175.331 175.900 -0.341 0.000 1.373 368 Y CA 0.007 57.893 58.100 -0.357 0.000 1.180 368 Y CB -1.728 36.224 38.460 -0.847 0.000 1.381 368 Y HN 0.451 nan 8.280 nan 0.000 0.501 369 R N 1.223 121.533 120.500 -0.315 0.000 2.628 369 R HA 0.275 4.616 4.340 0.000 0.000 0.288 369 R C -0.966 175.219 176.300 -0.191 0.000 0.980 369 R CA -1.150 54.709 56.100 -0.402 0.000 0.891 369 R CB 1.089 30.886 30.300 -0.838 0.000 1.188 369 R HN 0.144 nan 8.270 nan 0.000 0.450 370 Y N 4.050 124.241 120.300 -0.182 0.000 2.603 370 Y HA 0.109 4.659 4.550 0.000 0.000 0.341 370 Y C -1.087 174.923 175.900 0.184 0.000 1.272 370 Y CA -0.594 57.533 58.100 0.044 0.000 1.891 370 Y CB -0.378 38.154 38.460 0.120 0.000 1.910 370 Y HN 0.363 nan 8.280 nan 0.000 0.432 371 Y N 2.375 122.831 120.300 0.259 0.000 2.342 371 Y HA 0.275 4.825 4.550 0.000 0.000 0.334 371 Y C 0.594 176.549 175.900 0.091 0.000 1.067 371 Y CA -1.614 56.557 58.100 0.119 0.000 1.128 371 Y CB 0.741 39.246 38.460 0.075 0.000 1.200 371 Y HN 0.352 nan 8.280 nan 0.000 0.464 372 N N 2.897 121.669 118.700 0.120 0.000 2.424 372 N HA 0.123 4.864 4.740 0.000 0.000 0.257 372 N C 1.323 176.746 175.510 -0.146 0.000 1.250 372 N CA -0.097 52.931 53.050 -0.035 0.000 0.946 372 N CB 0.606 38.981 38.487 -0.187 0.000 1.175 372 N HN 0.674 nan 8.380 nan 0.000 0.477 373 M N 0.322 119.799 119.600 -0.206 0.000 2.082 373 M HA -0.237 4.243 4.480 0.000 0.000 0.258 373 M C 1.473 177.515 176.300 -0.430 0.000 1.069 373 M CA 1.680 56.758 55.300 -0.370 0.000 1.102 373 M CB -0.371 31.995 32.600 -0.390 0.000 1.336 373 M HN 0.582 nan 8.290 nan 0.000 0.404 374 D N 0.013 120.144 120.400 -0.449 0.000 2.144 374 D HA -0.217 4.423 4.640 0.000 0.000 0.199 374 D C 1.657 177.789 176.300 -0.279 0.000 0.984 374 D CA 1.519 55.325 54.000 -0.323 0.000 0.834 374 D CB -0.705 39.797 40.800 -0.496 0.000 0.955 374 D HN 0.513 nan 8.370 nan 0.000 0.465 375 Q N 0.244 119.823 119.800 -0.367 0.000 2.170 375 Q HA -0.055 4.285 4.340 0.000 0.000 0.203 375 Q C 2.604 178.355 176.000 -0.415 0.000 0.976 375 Q CA 1.057 56.556 55.803 -0.507 0.000 0.858 375 Q CB 0.069 28.299 28.738 -0.848 0.000 0.907 375 Q HN 0.222 nan 8.270 nan 0.000 0.433 376 V N 0.103 119.889 119.914 -0.212 0.000 2.358 376 V HA -0.205 3.915 4.120 0.000 0.000 0.246 376 V C 2.199 178.291 176.094 -0.003 0.000 1.047 376 V CA 1.260 63.554 62.300 -0.010 0.000 1.035 376 V CB -0.376 31.507 31.823 0.100 0.000 0.658 376 V HN 0.180 nan 8.190 nan 0.000 0.452 377 V N 0.491 120.374 119.914 -0.051 0.000 2.332 377 V HA -0.278 3.842 4.120 0.000 0.000 0.248 377 V C 2.721 178.777 176.094 -0.063 0.000 1.055 377 V CA 2.132 64.429 62.300 -0.005 0.000 1.038 377 V CB -1.152 30.702 31.823 0.051 0.000 0.651 377 V HN 0.560 nan 8.190 nan 0.000 0.450 378 A N -0.865 121.902 122.820 -0.089 0.000 1.877 378 A HA -0.302 4.018 4.320 0.000 0.000 0.216 378 A C 2.273 179.828 177.584 -0.049 0.000 1.186 378 A CA 2.076 54.062 52.037 -0.084 0.000 0.620 378 A CB -0.578 18.355 19.000 -0.112 0.000 0.822 378 A HN 0.593 nan 8.150 nan 0.000 0.443 379 Q N -0.564 119.213 119.800 -0.039 0.000 2.084 379 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 379 Q C 2.171 178.208 176.000 0.063 0.000 0.978 379 Q CA 1.627 57.460 55.803 0.051 0.000 0.844 379 Q CB -0.321 28.508 28.738 0.150 0.000 0.898 379 Q HN 0.609 nan 8.270 nan 0.000 0.426 380 A N 0.513 123.357 122.820 0.041 0.000 1.930 380 A HA -0.115 4.205 4.320 0.000 0.000 0.217 380 A C 2.017 179.611 177.584 0.017 0.000 1.175 380 A CA 0.961 53.021 52.037 0.037 0.000 0.627 380 A CB -0.530 18.487 19.000 0.029 0.000 0.815 380 A HN 0.428 nan 8.150 nan 0.000 0.443 381 L N -0.864 120.335 121.223 -0.039 0.000 2.056 381 L HA -0.145 4.195 4.340 0.000 0.000 0.207 381 L C 3.086 180.002 176.870 0.078 0.000 1.078 381 L CA 0.976 55.796 54.840 -0.034 0.000 0.749 381 L CB -0.489 41.486 42.059 -0.140 0.000 0.901 381 L HN 0.422 nan 8.230 nan 0.000 0.433 382 A N -0.450 122.399 122.820 0.048 0.000 1.902 382 A HA -0.197 4.123 4.320 0.000 0.000 0.217 382 A C 2.363 179.987 177.584 0.067 0.000 1.181 382 A CA 2.293 54.363 52.037 0.054 0.000 0.623 382 A CB -0.939 18.088 19.000 0.046 0.000 0.818 382 A HN 0.364 nan 8.150 nan 0.000 0.443 383 T N -0.557 114.049 114.554 0.087 0.000 2.720 383 T HA -0.167 4.184 4.350 0.000 0.000 0.268 383 T C 1.586 176.342 174.700 0.094 0.000 1.037 383 T CA 1.652 63.809 62.100 0.094 0.000 1.144 383 T CB -0.434 68.499 68.868 0.109 0.000 0.864 383 T HN 0.492 nan 8.240 nan 0.000 0.444 384 F N 2.387 122.315 119.950 -0.035 0.000 2.065 384 F HA -0.149 4.379 4.527 0.000 0.000 0.298 384 F C 2.402 178.183 175.800 -0.030 0.000 1.112 384 F CA 1.383 59.350 58.000 -0.056 0.000 1.212 384 F CB -0.386 38.569 39.000 -0.075 0.000 0.975 384 F HN -0.054 nan 8.300 nan 0.000 0.476 385 R N 0.014 120.415 120.500 -0.164 0.000 2.112 385 R HA -0.215 4.125 4.340 0.000 0.000 0.242 385 R C 2.447 178.628 176.300 -0.198 0.000 1.137 385 R CA 2.154 58.114 56.100 -0.234 0.000 0.944 385 R CB -0.528 29.739 30.300 -0.056 0.000 0.857 385 R HN 0.323 nan 8.270 nan 0.000 0.435 386 R N 0.118 120.563 120.500 -0.092 0.000 2.096 386 R HA -0.119 4.221 4.340 0.000 0.000 0.235 386 R C 2.141 178.397 176.300 -0.073 0.000 1.127 386 R CA 0.910 56.979 56.100 -0.052 0.000 0.968 386 R CB -0.360 29.944 30.300 0.007 0.000 0.861 386 R HN 0.100 nan 8.270 nan 0.000 0.440 387 L N 1.176 122.338 121.223 -0.102 0.000 2.353 387 L HA -0.157 4.183 4.340 0.000 0.000 0.220 387 L C 1.437 178.219 176.870 -0.146 0.000 1.133 387 L CA 1.748 56.531 54.840 -0.095 0.000 0.798 387 L CB -0.220 41.791 42.059 -0.079 0.000 0.922 387 L HN 0.187 nan 8.230 nan 0.000 0.445 388 Q N -1.493 118.160 119.800 -0.244 0.000 2.217 388 Q HA 0.348 4.689 4.340 0.000 0.000 0.217 388 Q C 0.864 176.783 176.000 -0.134 0.000 0.844 388 Q CA 0.332 56.002 55.803 -0.222 0.000 0.957 388 Q CB 0.689 29.196 28.738 -0.385 0.000 1.127 388 Q HN 0.448 nan 8.270 nan 0.000 0.503 389 G N 0.000 108.739 108.800 -0.102 0.000 5.446 389 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 389 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 389 G CA 0.000 45.065 45.100 -0.059 0.000 0.502 389 G HN 0.000 nan 8.290 nan 0.000 0.925