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 1ups_1_A DATA FIRST_RESID 17 DATA SEQUENCE AKDFPANPIE KAGYKLDFSD EFNGPTLDRE KWTDYYLPHW cKDPESAKAN DATA SEQUENCE YRFENGSLVE YITEDQKPWc PEHDGTVRSS AIMSFDKSWI HNFSGTTDNH DATA SEQUENCE ERNEWRGYTT KYGYFEIRAK LSNTGGGGHQ AWWMVGMQDD TNDWFNSKQT DATA SEQUENCE GEIDILETFF SKKDTWRIAA YGWNDPNFQT SWTISEDKVP SGDPTSEYHI DATA SEQUENCE YAMEWTPTAL KFYYDNELFK VIYGSPDYEM GTILNIYTDA GSGAHNDVWP DATA SEQUENCE KEWAIDYMRV WKPVDGYKES XXLNNYLIRN RQTGKFLYIE ENNDKVSYGD DATA SEQUENCE ITLKNEKNAK WSKEYRDGYT LLKNNETGEY LNIENQTGYI EHGKVPKTWW DATA SEQUENCE SAQWSEVPVD GYTRFVNRWK PNMSIHTESY EGVLQYGNVP NTYWTSQWQL DATA SEQUENCE IPVE 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 17 A HA 0.000 nan 4.320 nan 0.000 0.244 17 A C 0.000 177.595 177.584 0.019 0.000 1.274 17 A CA 0.000 52.044 52.037 0.012 0.000 0.836 17 A CB 0.000 19.008 19.000 0.012 0.000 0.831 18 K N 1.012 121.435 120.400 0.038 0.000 2.374 18 K HA 0.129 4.449 4.320 -0.000 0.000 0.196 18 K C -0.710 175.913 176.600 0.039 0.000 1.023 18 K CA -0.144 56.179 56.287 0.060 0.000 1.103 18 K CB 0.222 32.773 32.500 0.085 0.000 0.848 18 K HN 0.400 nan 8.250 nan 0.000 0.528 19 D N 0.717 121.124 120.400 0.013 0.000 2.399 19 D HA -0.049 4.591 4.640 -0.000 0.000 0.241 19 D C -0.478 175.782 176.300 -0.067 0.000 1.133 19 D CA 0.160 54.142 54.000 -0.031 0.000 0.890 19 D CB 0.424 41.258 40.800 0.057 0.000 1.201 19 D HN -0.067 nan 8.370 nan 0.000 0.432 20 F N 3.162 122.921 119.950 -0.318 0.000 2.456 20 F HA 0.201 4.728 4.527 -0.000 0.000 0.358 20 F C -1.708 174.022 175.800 -0.117 0.000 1.095 20 F CA -1.739 56.136 58.000 -0.209 0.000 1.216 20 F CB 0.687 39.525 39.000 -0.270 0.000 1.125 20 F HN 0.117 nan 8.300 nan 0.000 0.549 21 P HA 0.062 nan 4.420 nan 0.000 0.268 21 P C -1.039 176.204 177.300 -0.095 0.000 1.205 21 P CA -0.239 62.683 63.100 -0.297 0.000 0.771 21 P CB 0.483 31.955 31.700 -0.379 0.000 0.858 22 A N 3.846 126.672 122.820 0.010 0.000 2.540 22 A HA 0.023 4.343 4.320 -0.000 0.000 0.239 22 A C 0.719 178.383 177.584 0.134 0.000 1.061 22 A CA 0.059 52.200 52.037 0.174 0.000 0.758 22 A CB -0.607 18.502 19.000 0.181 0.000 0.991 22 A HN 0.524 nan 8.150 nan 0.000 0.502 23 N N 1.905 120.752 118.700 0.245 0.000 2.415 23 N HA 0.310 5.050 4.740 -0.000 0.000 0.248 23 N C -2.217 173.316 175.510 0.038 0.000 1.271 23 N CA -0.933 52.201 53.050 0.140 0.000 0.913 23 N CB -0.076 38.533 38.487 0.204 0.000 1.129 23 N HN 0.503 nan 8.380 nan 0.000 0.444 24 P HA 0.176 nan 4.420 nan 0.000 0.272 24 P C 0.919 178.247 177.300 0.047 0.000 1.223 24 P CA -0.202 62.889 63.100 -0.015 0.000 0.784 24 P CB 0.889 32.569 31.700 -0.034 0.000 0.923 25 I N -0.322 120.261 120.570 0.022 0.000 2.315 25 I HA -0.151 4.019 4.170 -0.000 0.000 0.248 25 I C 1.535 177.826 176.117 0.289 0.000 1.117 25 I CA 1.335 62.685 61.300 0.083 0.000 1.404 25 I CB -0.550 37.415 38.000 -0.058 0.000 1.071 25 I HN 0.455 nan 8.210 nan 0.000 0.419 26 E N 2.680 122.970 120.200 0.149 0.000 2.229 26 E HA 0.293 4.643 4.350 -0.000 0.000 0.283 26 E C -0.199 176.394 176.600 -0.012 0.000 1.030 26 E CA -0.614 55.872 56.400 0.143 0.000 0.836 26 E CB 0.741 30.474 29.700 0.056 0.000 1.068 26 E HN 0.192 nan 8.360 nan 0.000 0.401 27 K N 1.603 121.915 120.400 -0.146 0.000 2.358 27 K HA 0.616 4.936 4.320 -0.000 0.000 0.260 27 K C -0.274 176.208 176.600 -0.198 0.000 0.956 27 K CA -0.522 55.478 56.287 -0.479 0.000 0.834 27 K CB 1.440 33.106 32.500 -1.390 0.000 1.102 27 K HN 0.723 nan 8.250 nan 0.000 0.431 28 A N 2.716 125.450 122.820 -0.143 0.000 2.548 28 A HA 0.344 4.664 4.320 -0.000 0.000 0.247 28 A C 1.168 178.776 177.584 0.041 0.000 1.067 28 A CA 1.115 53.124 52.037 -0.047 0.000 0.757 28 A CB -0.612 18.354 19.000 -0.057 0.000 0.996 28 A HN 1.169 nan 8.150 nan 0.000 0.504 29 G N 0.754 109.556 108.800 0.004 0.000 2.176 29 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.253 29 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.253 29 G C -0.112 174.639 174.900 -0.250 0.000 0.979 29 G CA 0.769 45.809 45.100 -0.099 0.000 0.641 29 G HN 0.956 nan 8.290 nan 0.000 0.530 30 Y N -0.502 119.734 120.300 -0.107 0.000 2.605 30 Y HA 0.719 5.269 4.550 -0.000 0.000 0.343 30 Y C 0.369 176.303 175.900 0.057 0.000 1.036 30 Y CA -0.182 57.892 58.100 -0.043 0.000 1.065 30 Y CB 1.657 40.055 38.460 -0.103 0.000 1.288 30 Y HN 0.432 nan 8.280 nan 0.000 0.481 31 K N 1.257 121.837 120.400 0.300 0.000 2.292 31 K HA 0.694 5.014 4.320 -0.000 0.000 0.257 31 K C -1.433 175.353 176.600 0.311 0.000 0.940 31 K CA -0.963 55.468 56.287 0.240 0.000 0.811 31 K CB 1.477 34.042 32.500 0.110 0.000 1.120 31 K HN 0.681 nan 8.250 nan 0.000 0.428 32 L N 1.733 123.089 121.223 0.222 0.000 2.418 32 L HA 0.233 4.572 4.340 -0.000 0.000 0.274 32 L C 0.646 177.467 176.870 -0.082 0.000 1.135 32 L CA 0.531 55.331 54.840 -0.067 0.000 0.870 32 L CB 1.208 43.154 42.059 -0.188 0.000 1.154 32 L HN 0.923 nan 8.230 nan 0.000 0.462 33 D N 3.152 123.487 120.400 -0.108 0.000 2.380 33 D HA 0.120 4.760 4.640 -0.000 0.000 0.212 33 D C -0.752 175.508 176.300 -0.066 0.000 1.021 33 D CA 0.465 54.458 54.000 -0.012 0.000 0.884 33 D CB 0.386 41.250 40.800 0.107 0.000 1.001 33 D HN 0.373 nan 8.370 nan 0.000 0.506 34 F N 0.402 120.084 119.950 -0.446 0.000 2.615 34 F HA 0.479 5.006 4.527 -0.000 0.000 0.312 34 F C -1.655 173.827 175.800 -0.529 0.000 1.119 34 F CA -0.595 57.031 58.000 -0.623 0.000 0.979 34 F CB 1.465 39.685 39.000 -1.300 0.000 1.266 34 F HN -0.117 nan 8.300 nan 0.000 0.444 35 S N 3.828 118.787 115.700 -1.234 0.000 2.537 35 S HA 0.569 5.039 4.470 -0.000 0.000 0.270 35 S C -2.257 171.683 174.600 -1.101 0.000 1.142 35 S CA -0.791 56.826 58.200 -0.972 0.000 0.870 35 S CB 2.145 64.978 63.200 -0.611 0.000 1.112 35 S HN 0.661 nan 8.310 nan 0.000 0.466 36 D N 0.538 120.482 120.400 -0.759 0.000 2.620 36 D HA 0.319 4.959 4.640 -0.000 0.000 0.252 36 D C 0.089 175.996 176.300 -0.654 0.000 1.207 36 D CA -0.368 53.211 54.000 -0.702 0.000 0.884 36 D CB 1.775 42.143 40.800 -0.720 0.000 1.262 36 D HN 0.554 nan 8.370 nan 0.000 0.552 37 E N 2.904 122.874 120.200 -0.384 0.000 2.489 37 E HA 0.029 4.379 4.350 -0.000 0.000 0.193 37 E C 0.395 177.011 176.600 0.028 0.000 1.057 37 E CA -0.211 56.099 56.400 -0.150 0.000 0.866 37 E CB -0.066 29.560 29.700 -0.123 0.000 0.916 37 E HN 0.607 nan 8.360 nan 0.000 0.500 38 F N 1.584 121.580 119.950 0.076 0.000 3.048 38 F HA -0.292 4.235 4.527 -0.000 0.000 0.269 38 F C 1.215 177.108 175.800 0.156 0.000 0.960 38 F CA 0.486 58.593 58.000 0.179 0.000 0.909 38 F CB -1.857 37.245 39.000 0.170 0.000 0.837 38 F HN 0.289 nan 8.300 nan 0.000 0.768 39 N N 0.763 119.529 118.700 0.111 0.000 2.446 39 N HA 0.256 4.996 4.740 -0.000 0.000 0.179 39 N C 1.364 176.795 175.510 -0.130 0.000 1.054 39 N CA 0.534 53.605 53.050 0.036 0.000 0.905 39 N CB 0.247 38.722 38.487 -0.020 0.000 0.973 39 N HN 0.569 nan 8.380 nan 0.000 0.448 40 G N 2.217 110.663 108.800 -0.589 0.000 2.698 40 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.233 40 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.233 40 G C -2.053 172.593 174.900 -0.423 0.000 1.352 40 G CA -0.002 44.435 45.100 -1.105 0.000 0.879 40 G HN 0.284 nan 8.290 nan 0.000 0.567 41 P HA 0.196 nan 4.420 nan 0.000 0.255 41 P C 0.615 177.817 177.300 -0.164 0.000 1.248 41 P CA 1.446 64.431 63.100 -0.191 0.000 0.807 41 P CB 0.134 31.830 31.700 -0.007 0.000 1.150 42 T N -2.201 112.180 114.554 -0.288 0.000 2.887 42 T HA 0.501 4.850 4.350 -0.000 0.000 0.288 42 T C -0.379 174.317 174.700 -0.007 0.000 1.021 42 T CA -1.131 60.969 62.100 -0.000 0.000 1.000 42 T CB 1.538 70.436 68.868 0.050 0.000 1.034 42 T HN -0.138 nan 8.240 nan 0.000 0.467 43 L N 2.363 123.821 121.223 0.391 0.000 2.453 43 L HA 0.317 4.657 4.340 -0.000 0.000 0.272 43 L C 0.213 177.255 176.870 0.287 0.000 1.182 43 L CA 0.180 55.270 54.840 0.418 0.000 0.858 43 L CB 0.236 42.496 42.059 0.336 0.000 1.120 43 L HN 0.776 nan 8.230 nan 0.000 0.474 44 D N 4.502 125.103 120.400 0.335 0.000 2.344 44 D HA 0.054 4.694 4.640 -0.000 0.000 0.253 44 D C 0.791 177.282 176.300 0.320 0.000 1.255 44 D CA 0.161 54.321 54.000 0.265 0.000 0.894 44 D CB 0.541 41.477 40.800 0.228 0.000 1.067 44 D HN 0.540 nan 8.370 nan 0.000 0.492 45 R N 2.545 123.177 120.500 0.220 0.000 2.323 45 R HA 0.004 4.344 4.340 -0.000 0.000 0.198 45 R C 1.238 177.676 176.300 0.229 0.000 0.988 45 R CA 0.271 56.480 56.100 0.181 0.000 1.041 45 R CB 0.428 30.774 30.300 0.077 0.000 0.926 45 R HN 0.528 nan 8.270 nan 0.000 0.476 46 E N 0.519 120.877 120.200 0.262 0.000 2.435 46 E HA -0.066 4.284 4.350 -0.000 0.000 0.195 46 E C 1.100 177.937 176.600 0.394 0.000 1.029 46 E CA 0.712 57.311 56.400 0.332 0.000 0.865 46 E CB 0.396 30.209 29.700 0.188 0.000 0.833 46 E HN 0.238 nan 8.360 nan 0.000 0.510 47 K N -1.301 119.289 120.400 0.317 0.000 2.387 47 K HA 0.102 4.422 4.320 -0.000 0.000 0.197 47 K C -0.231 176.325 176.600 -0.074 0.000 1.127 47 K CA 0.252 56.557 56.287 0.030 0.000 0.950 47 K CB 0.734 33.148 32.500 -0.143 0.000 1.017 47 K HN -0.061 nan 8.250 nan 0.000 0.519 48 W N 0.321 121.964 121.300 0.571 0.000 2.936 48 W HA 0.353 5.013 4.660 -0.000 0.000 0.338 48 W C -0.305 176.349 176.519 0.224 0.000 1.121 48 W CA -0.863 56.748 57.345 0.444 0.000 1.209 48 W CB 1.689 31.308 29.460 0.264 0.000 1.420 48 W HN -0.332 nan 8.180 nan 0.000 0.516 49 T N 1.067 115.864 114.554 0.404 0.000 2.895 49 T HA 0.217 4.567 4.350 -0.000 0.000 0.283 49 T C -0.069 174.743 174.700 0.185 0.000 1.014 49 T CA -0.563 61.629 62.100 0.152 0.000 1.037 49 T CB 0.713 69.590 68.868 0.015 0.000 1.006 49 T HN 0.490 nan 8.240 nan 0.000 0.468 50 D N 2.741 123.223 120.400 0.136 0.000 2.722 50 D HA 0.166 4.806 4.640 -0.000 0.000 0.239 50 D C -0.794 175.406 176.300 -0.166 0.000 1.249 50 D CA -0.216 53.762 54.000 -0.036 0.000 0.830 50 D CB -0.632 40.150 40.800 -0.030 0.000 1.025 50 D HN 0.372 nan 8.370 nan 0.000 0.486 51 Y N -0.212 120.115 120.300 0.044 0.000 2.462 51 Y HA 0.368 4.917 4.550 -0.000 0.000 0.346 51 Y C -0.801 175.167 175.900 0.115 0.000 0.976 51 Y CA -1.600 56.551 58.100 0.084 0.000 1.044 51 Y CB 1.496 39.998 38.460 0.070 0.000 1.230 51 Y HN -0.063 nan 8.280 nan 0.000 0.455 52 Y N 4.215 124.585 120.300 0.117 0.000 2.383 52 Y HA 0.340 4.889 4.550 -0.000 0.000 0.344 52 Y C 0.257 176.204 175.900 0.080 0.000 0.986 52 Y CA -1.886 56.181 58.100 -0.056 0.000 1.175 52 Y CB 0.030 38.282 38.460 -0.346 0.000 1.152 52 Y HN 0.675 nan 8.280 nan 0.000 0.511 53 L N 8.379 129.614 121.223 0.019 0.000 4.054 53 L HA -0.266 4.074 4.340 -0.000 0.000 0.475 53 L C -1.429 175.354 176.870 -0.145 0.000 1.166 53 L CA 0.017 54.812 54.840 -0.076 0.000 0.688 53 L CB -0.623 41.400 42.059 -0.060 0.000 1.512 53 L HN 0.546 nan 8.230 nan 0.000 0.799 54 P HA -0.181 nan 4.420 nan 0.000 0.225 54 P C 1.393 178.656 177.300 -0.061 0.000 1.148 54 P CA 1.690 64.827 63.100 0.062 0.000 0.779 54 P CB -0.201 31.516 31.700 0.027 0.000 0.780 55 H N -2.211 116.749 119.070 -0.184 0.000 2.518 55 H HA -0.058 4.498 4.556 -0.000 0.000 0.289 55 H C 1.355 176.568 175.328 -0.193 0.000 1.051 55 H CA 0.585 56.453 56.048 -0.300 0.000 1.280 55 H CB -1.363 28.049 29.762 -0.583 0.000 1.380 55 H HN 0.305 nan 8.280 nan 0.000 0.566 56 W N 1.177 122.337 121.300 -0.235 0.000 2.905 56 W HA 0.168 4.828 4.660 -0.000 0.000 0.251 56 W C 0.288 176.932 176.519 0.208 0.000 1.305 56 W CA -0.467 56.824 57.345 -0.090 0.000 1.465 56 W CB 0.395 29.719 29.460 -0.227 0.000 1.122 56 W HN 0.075 nan 8.180 nan 0.000 0.659 57 c N 0.892 119.649 118.600 0.263 0.000 2.322 57 c HA 0.585 5.155 4.570 -0.000 0.000 0.324 57 c C 1.729 175.653 174.090 -0.278 0.000 1.284 57 c CA -0.633 55.730 56.329 0.058 0.000 1.606 57 c CB 0.622 43.146 42.510 0.024 0.000 2.251 57 c HN 0.392 nan 8.230 nan 0.000 0.502 58 K N 1.454 121.666 120.400 -0.312 0.000 2.009 58 K HA -0.167 4.153 4.320 -0.000 0.000 0.210 58 K C 0.537 176.917 176.600 -0.368 0.000 1.049 58 K CA 2.318 58.279 56.287 -0.543 0.000 0.929 58 K CB -0.396 32.001 32.500 -0.172 0.000 0.714 58 K HN 0.879 nan 8.250 nan 0.000 0.440 59 D N -0.383 119.905 120.400 -0.187 0.000 2.412 59 D HA 0.211 4.851 4.640 -0.000 0.000 0.224 59 D C -1.751 174.518 176.300 -0.051 0.000 1.093 59 D CA -2.500 51.435 54.000 -0.108 0.000 0.850 59 D CB 1.761 42.527 40.800 -0.057 0.000 1.046 59 D HN 0.088 nan 8.370 nan 0.000 0.507 60 P HA -0.076 nan 4.420 nan 0.000 0.233 60 P C 0.775 178.191 177.300 0.192 0.000 1.167 60 P CA 0.382 63.504 63.100 0.036 0.000 0.770 60 P CB 0.544 32.192 31.700 -0.086 0.000 0.837 61 E N 0.708 121.004 120.200 0.160 0.000 2.204 61 E HA -0.112 4.238 4.350 -0.000 0.000 0.195 61 E C 2.119 178.839 176.600 0.199 0.000 0.990 61 E CA 1.358 57.907 56.400 0.249 0.000 0.821 61 E CB -0.785 28.999 29.700 0.140 0.000 0.750 61 E HN 0.417 nan 8.360 nan 0.000 0.477 62 S N 0.285 116.073 115.700 0.147 0.000 2.419 62 S HA -0.071 4.399 4.470 -0.000 0.000 0.235 62 S C 1.931 176.669 174.600 0.230 0.000 1.019 62 S CA 1.028 59.309 58.200 0.135 0.000 0.982 62 S CB -0.094 63.150 63.200 0.074 0.000 0.789 62 S HN 0.223 nan 8.310 nan 0.000 0.490 63 A N 0.667 123.687 122.820 0.333 0.000 2.275 63 A HA 0.346 4.666 4.320 -0.000 0.000 0.212 63 A C 0.858 178.608 177.584 0.278 0.000 1.201 63 A CA -0.288 52.036 52.037 0.479 0.000 0.843 63 A CB -0.278 19.089 19.000 0.612 0.000 0.873 63 A HN 0.513 nan 8.150 nan 0.000 0.492 64 K N 0.981 121.417 120.400 0.060 0.000 2.401 64 K HA 0.425 4.745 4.320 -0.000 0.000 0.278 64 K C 0.251 176.748 176.600 -0.172 0.000 1.018 64 K CA 0.115 56.191 56.287 -0.351 0.000 0.981 64 K CB 0.461 32.700 32.500 -0.435 0.000 0.933 64 K HN 0.271 nan 8.250 nan 0.000 0.477 65 A N 4.059 126.763 122.820 -0.193 0.000 2.322 65 A HA 0.255 4.575 4.320 -0.000 0.000 0.269 65 A C -0.591 176.921 177.584 -0.119 0.000 1.094 65 A CA -0.639 51.333 52.037 -0.108 0.000 0.807 65 A CB 0.351 19.305 19.000 -0.077 0.000 1.047 65 A HN 0.836 nan 8.150 nan 0.000 0.487 66 N N 0.416 118.967 118.700 -0.249 0.000 2.399 66 N HA 0.650 5.390 4.740 -0.000 0.000 0.295 66 N C -1.217 173.884 175.510 -0.682 0.000 1.048 66 N CA 0.166 52.877 53.050 -0.564 0.000 0.886 66 N CB 1.571 39.605 38.487 -0.754 0.000 1.185 66 N HN 0.679 nan 8.380 nan 0.000 0.487 67 Y N -1.528 118.321 120.300 -0.751 0.000 2.702 67 Y HA 0.551 5.101 4.550 -0.000 0.000 0.336 67 Y C -1.031 174.794 175.900 -0.126 0.000 1.203 67 Y CA -1.366 56.449 58.100 -0.475 0.000 1.072 67 Y CB 1.079 39.269 38.460 -0.451 0.000 1.327 67 Y HN 0.533 nan 8.280 nan 0.000 0.456 68 R N 0.431 120.960 120.500 0.048 0.000 2.831 68 R HA 0.780 5.120 4.340 -0.000 0.000 0.266 68 R C -2.194 173.974 176.300 -0.221 0.000 1.051 68 R CA -0.944 55.165 56.100 0.014 0.000 0.943 68 R CB 1.979 32.351 30.300 0.120 0.000 1.228 68 R HN 0.561 nan 8.270 nan 0.000 0.467 69 F N -0.039 119.968 119.950 0.095 0.000 2.482 69 F HA 0.455 4.982 4.527 -0.000 0.000 0.331 69 F C -0.137 175.686 175.800 0.039 0.000 1.115 69 F CA -0.454 57.582 58.000 0.061 0.000 0.955 69 F CB 2.243 41.289 39.000 0.076 0.000 1.136 69 F HN 0.588 nan 8.300 nan 0.000 0.452 70 E N 2.488 122.783 120.200 0.158 0.000 2.274 70 E HA 0.246 4.596 4.350 -0.000 0.000 0.269 70 E C -0.675 175.985 176.600 0.099 0.000 0.891 70 E CA -0.641 55.819 56.400 0.100 0.000 0.784 70 E CB 1.092 30.819 29.700 0.045 0.000 1.225 70 E HN 0.650 nan 8.360 nan 0.000 0.412 71 N N 3.449 122.200 118.700 0.085 0.000 2.738 71 N HA -0.221 4.519 4.740 -0.000 0.000 0.249 71 N C 0.417 175.966 175.510 0.064 0.000 1.047 71 N CA 1.974 55.065 53.050 0.067 0.000 0.707 71 N CB -1.201 37.329 38.487 0.072 0.000 0.937 71 N HN 0.993 nan 8.380 nan 0.000 0.545 72 G N -2.099 106.753 108.800 0.087 0.000 2.155 72 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.257 72 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.257 72 G C 0.004 174.989 174.900 0.142 0.000 0.983 72 G CA 0.570 45.725 45.100 0.093 0.000 0.676 72 G HN 0.769 nan 8.290 nan 0.000 0.528 73 S N -0.876 114.919 115.700 0.158 0.000 2.542 73 S HA 0.675 5.145 4.470 -0.000 0.000 0.293 73 S C -0.247 174.366 174.600 0.021 0.000 1.089 73 S CA -0.681 57.583 58.200 0.106 0.000 0.961 73 S CB 2.133 65.383 63.200 0.083 0.000 1.062 73 S HN 0.984 nan 8.310 nan 0.000 0.483 74 L N 3.533 124.593 121.223 -0.272 0.000 2.410 74 L HA 0.443 4.783 4.340 -0.000 0.000 0.273 74 L C -0.990 175.514 176.870 -0.610 0.000 1.144 74 L CA 0.313 54.694 54.840 -0.764 0.000 0.863 74 L CB 0.322 41.570 42.059 -1.351 0.000 1.140 74 L HN 0.412 nan 8.230 nan 0.000 0.463 75 V N 5.839 125.477 119.914 -0.461 0.000 2.257 75 V HA 0.313 4.433 4.120 -0.000 0.000 0.269 75 V C 0.094 176.124 176.094 -0.107 0.000 1.040 75 V CA -0.671 61.489 62.300 -0.233 0.000 0.813 75 V CB 0.545 32.323 31.823 -0.074 0.000 1.065 75 V HN 0.771 nan 8.190 nan 0.000 0.457 76 E N 4.338 124.436 120.200 -0.169 0.000 2.338 76 E HA 0.460 4.810 4.350 -0.000 0.000 0.272 76 E C -1.049 175.648 176.600 0.162 0.000 1.029 76 E CA -0.139 56.236 56.400 -0.041 0.000 0.872 76 E CB 1.062 30.750 29.700 -0.020 0.000 1.015 76 E HN 0.739 nan 8.360 nan 0.000 0.417 77 Y N -0.478 119.841 120.300 0.032 0.000 2.571 77 Y HA 0.626 5.176 4.550 -0.000 0.000 0.341 77 Y C -1.144 174.793 175.900 0.061 0.000 1.076 77 Y CA -1.286 56.844 58.100 0.050 0.000 1.029 77 Y CB 0.971 39.446 38.460 0.026 0.000 1.308 77 Y HN 0.252 nan 8.280 nan 0.000 0.461 78 I N 3.143 123.897 120.570 0.307 0.000 2.406 78 I HA 0.388 4.558 4.170 -0.000 0.000 0.290 78 I C -0.040 176.341 176.117 0.440 0.000 0.999 78 I CA -0.855 60.614 61.300 0.283 0.000 1.124 78 I CB 2.261 40.440 38.000 0.298 0.000 1.289 78 I HN 0.875 nan 8.210 nan 0.000 0.441 79 T N 0.286 114.998 114.554 0.264 0.000 2.849 79 T HA 0.179 4.529 4.350 -0.000 0.000 0.284 79 T C 0.916 175.370 174.700 -0.410 0.000 1.004 79 T CA -0.554 61.597 62.100 0.085 0.000 1.021 79 T CB 1.788 70.674 68.868 0.030 0.000 1.013 79 T HN 0.730 nan 8.240 nan 0.000 0.527 80 E N 0.433 120.066 120.200 -0.945 0.000 2.160 80 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 80 E C 0.969 177.040 176.600 -0.881 0.000 0.991 80 E CA 1.505 56.809 56.400 -1.827 0.000 0.810 80 E CB -0.052 28.699 29.700 -1.582 0.000 0.742 80 E HN 0.835 nan 8.360 nan 0.000 0.466 81 D N -0.167 119.948 120.400 -0.476 0.000 2.368 81 D HA -0.053 4.587 4.640 -0.000 0.000 0.218 81 D C 0.250 176.449 176.300 -0.168 0.000 1.112 81 D CA -0.212 53.626 54.000 -0.270 0.000 0.834 81 D CB -0.401 40.287 40.800 -0.187 0.000 0.953 81 D HN 0.115 nan 8.370 nan 0.000 0.505 82 Q N 1.075 120.779 119.800 -0.161 0.000 2.361 82 Q HA 0.068 4.408 4.340 -0.000 0.000 0.276 82 Q C -0.227 175.758 176.000 -0.025 0.000 1.022 82 Q CA 0.019 55.788 55.803 -0.058 0.000 0.898 82 Q CB 0.792 29.526 28.738 -0.006 0.000 1.246 82 Q HN 0.021 nan 8.270 nan 0.000 0.410 83 K N 4.107 124.512 120.400 0.007 0.000 2.098 83 K HA 0.385 4.705 4.320 -0.000 0.000 0.257 83 K C -2.326 174.322 176.600 0.081 0.000 0.999 83 K CA -1.873 54.431 56.287 0.028 0.000 0.924 83 K CB 0.492 33.003 32.500 0.019 0.000 1.028 83 K HN 0.514 nan 8.250 nan 0.000 0.466 84 P HA -0.122 nan 4.420 nan 0.000 0.267 84 P C 0.466 177.851 177.300 0.142 0.000 1.200 84 P CA -0.044 63.127 63.100 0.119 0.000 0.772 84 P CB 0.225 31.949 31.700 0.040 0.000 0.855 85 W N 2.401 123.780 121.300 0.131 0.000 2.467 85 W HA 0.064 4.724 4.660 -0.000 0.000 0.275 85 W C -0.325 176.286 176.519 0.154 0.000 1.239 85 W CA 0.484 57.925 57.345 0.160 0.000 1.266 85 W CB -0.666 28.952 29.460 0.263 0.000 1.112 85 W HN 0.231 nan 8.180 nan 0.000 0.576 86 c N 3.031 121.166 118.600 -0.776 0.000 3.166 86 c HA 0.240 4.810 4.570 -0.000 0.000 0.277 86 c C -1.214 172.562 174.090 -0.524 0.000 0.984 86 c CA -1.098 54.760 56.329 -0.785 0.000 1.142 86 c CB -0.407 41.112 42.510 -1.651 0.000 1.721 86 c HN -0.146 nan 8.230 nan 0.000 0.628 87 P HA -0.126 nan 4.420 nan 0.000 0.219 87 P C 1.482 178.672 177.300 -0.183 0.000 1.146 87 P CA 2.053 65.045 63.100 -0.180 0.000 0.808 87 P CB 0.087 31.721 31.700 -0.109 0.000 0.779 88 E N -2.051 117.999 120.200 -0.250 0.000 2.274 88 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 88 E C 1.547 177.885 176.600 -0.436 0.000 0.996 88 E CA 1.095 57.304 56.400 -0.319 0.000 0.840 88 E CB -1.504 27.982 29.700 -0.356 0.000 0.772 88 E HN 0.462 nan 8.360 nan 0.000 0.491 89 H N -1.113 117.869 119.070 -0.146 0.000 2.594 89 H HA 0.336 4.892 4.556 -0.000 0.000 0.274 89 H C 0.610 175.933 175.328 -0.008 0.000 0.982 89 H CA 1.030 57.000 56.048 -0.129 0.000 1.228 89 H CB 0.506 30.134 29.762 -0.223 0.000 1.447 89 H HN 0.330 nan 8.280 nan 0.000 0.485 90 D N 0.064 120.494 120.400 0.049 0.000 2.501 90 D HA 0.225 4.865 4.640 -0.000 0.000 0.224 90 D C 1.166 177.520 176.300 0.089 0.000 1.202 90 D CA 0.597 54.703 54.000 0.175 0.000 0.829 90 D CB 0.541 41.518 40.800 0.294 0.000 1.023 90 D HN 0.485 nan 8.370 nan 0.000 0.499 91 G N 0.666 109.474 108.800 0.015 0.000 2.574 91 G HA2 -0.343 3.617 3.960 -0.000 0.000 0.286 91 G HA3 -0.343 3.617 3.960 -0.000 0.000 0.286 91 G C 0.860 175.774 174.900 0.024 0.000 1.212 91 G CA 0.769 45.881 45.100 0.019 0.000 0.979 91 G HN 0.481 nan 8.290 nan 0.000 0.557 92 T N -1.381 113.211 114.554 0.064 0.000 3.244 92 T HA 0.524 4.874 4.350 -0.000 0.000 0.254 92 T C 0.740 175.530 174.700 0.150 0.000 1.024 92 T CA 0.464 62.615 62.100 0.085 0.000 0.920 92 T CB 0.115 69.031 68.868 0.080 0.000 1.042 92 T HN 0.944 nan 8.240 nan 0.000 0.572 93 V N 2.456 122.491 119.914 0.201 0.000 2.673 93 V HA 0.208 4.328 4.120 -0.000 0.000 0.303 93 V C 0.674 177.014 176.094 0.411 0.000 1.046 93 V CA -0.078 62.415 62.300 0.321 0.000 1.126 93 V CB 0.020 32.121 31.823 0.463 0.000 0.934 93 V HN 0.517 nan 8.190 nan 0.000 0.487 94 R N 2.836 123.537 120.500 0.336 0.000 2.589 94 R HA 0.735 5.075 4.340 -0.000 0.000 0.293 94 R C -0.568 175.835 176.300 0.172 0.000 0.963 94 R CA -0.359 55.916 56.100 0.293 0.000 0.905 94 R CB 1.933 32.360 30.300 0.213 0.000 1.144 94 R HN 0.706 nan 8.270 nan 0.000 0.459 95 S N 0.499 116.234 115.700 0.058 0.000 2.535 95 S HA 0.370 4.840 4.470 -0.000 0.000 0.272 95 S C -1.449 172.993 174.600 -0.264 0.000 1.149 95 S CA -0.591 57.403 58.200 -0.342 0.000 0.888 95 S CB 1.807 64.454 63.200 -0.923 0.000 1.110 95 S HN 0.453 nan 8.310 nan 0.000 0.463 96 S N 2.347 117.859 115.700 -0.313 0.000 2.474 96 S HA 0.823 5.293 4.470 -0.000 0.000 0.321 96 S C -0.492 173.917 174.600 -0.318 0.000 1.080 96 S CA -0.412 57.644 58.200 -0.240 0.000 1.106 96 S CB 1.166 64.260 63.200 -0.177 0.000 0.984 96 S HN 1.004 nan 8.310 nan 0.000 0.464 97 A N 3.313 125.951 122.820 -0.303 0.000 2.435 97 A HA 0.897 5.217 4.320 -0.000 0.000 0.304 97 A C -0.523 176.939 177.584 -0.203 0.000 1.064 97 A CA -0.911 50.943 52.037 -0.306 0.000 0.727 97 A CB 0.886 19.605 19.000 -0.469 0.000 1.284 97 A HN 0.895 nan 8.150 nan 0.000 0.415 98 I N -1.309 119.137 120.570 -0.206 0.000 2.693 98 I HA 0.848 5.018 4.170 -0.000 0.000 0.303 98 I C -0.655 175.511 176.117 0.081 0.000 1.025 98 I CA -1.016 60.212 61.300 -0.119 0.000 1.086 98 I CB 2.035 39.823 38.000 -0.353 0.000 1.268 98 I HN 0.591 nan 8.210 nan 0.000 0.440 99 M N 3.209 122.970 119.600 0.268 0.000 2.501 99 M HA 0.293 4.773 4.480 -0.000 0.000 0.293 99 M C 0.307 176.878 176.300 0.453 0.000 1.192 99 M CA -0.719 54.713 55.300 0.219 0.000 0.886 99 M CB 2.384 34.771 32.600 -0.355 0.000 1.710 99 M HN 0.761 nan 8.290 nan 0.000 0.457 100 S N 0.679 116.584 115.700 0.342 0.000 2.710 100 S HA 0.323 4.793 4.470 -0.000 0.000 0.224 100 S C -0.330 174.314 174.600 0.072 0.000 0.948 100 S CA -0.289 57.931 58.200 0.033 0.000 0.949 100 S CB -0.818 62.233 63.200 -0.249 0.000 0.778 100 S HN 0.587 nan 8.310 nan 0.000 0.498 101 F N -2.129 117.933 119.950 0.186 0.000 2.773 101 F HA 0.785 5.312 4.527 -0.000 0.000 0.314 101 F C -1.933 174.131 175.800 0.439 0.000 1.160 101 F CA -1.301 56.766 58.000 0.112 0.000 0.920 101 F CB 0.696 39.684 39.000 -0.021 0.000 1.323 101 F HN -0.043 nan 8.300 nan 0.000 0.457 102 D N 1.527 122.244 120.400 0.529 0.000 2.613 102 D HA 0.375 5.015 4.640 -0.000 0.000 0.230 102 D C -1.834 174.648 176.300 0.303 0.000 1.365 102 D CA -0.202 53.994 54.000 0.327 0.000 0.976 102 D CB 1.779 42.758 40.800 0.298 0.000 1.415 102 D HN 0.883 nan 8.370 nan 0.000 0.589 103 K N 1.941 122.461 120.400 0.200 0.000 2.557 103 K HA 0.436 4.756 4.320 -0.000 0.000 0.257 103 K C -0.854 175.567 176.600 -0.298 0.000 0.933 103 K CA -0.587 55.723 56.287 0.038 0.000 0.820 103 K CB 1.470 34.032 32.500 0.103 0.000 1.330 103 K HN 0.265 nan 8.250 nan 0.000 0.432 104 S N 1.978 117.525 115.700 -0.256 0.000 2.563 104 S HA -0.003 4.467 4.470 -0.000 0.000 0.284 104 S C -0.174 174.216 174.600 -0.349 0.000 1.331 104 S CA 0.961 58.905 58.200 -0.427 0.000 1.047 104 S CB -0.123 62.977 63.200 -0.168 0.000 0.859 104 S HN 0.831 nan 8.310 nan 0.000 0.514 105 W N -0.694 120.249 121.300 -0.595 0.000 2.062 105 W HA -0.201 4.459 4.660 -0.000 0.000 0.257 105 W C -0.147 176.378 176.519 0.010 0.000 1.024 105 W CA -0.388 56.835 57.345 -0.203 0.000 0.471 105 W CB -1.524 27.970 29.460 0.056 0.000 2.039 105 W HN 0.412 nan 8.180 nan 0.000 1.321 106 I N 1.805 122.346 120.570 -0.049 0.000 2.598 106 I HA 0.010 4.180 4.170 -0.000 0.000 0.284 106 I C 1.382 177.902 176.117 0.672 0.000 1.140 106 I CA 0.515 61.999 61.300 0.306 0.000 1.420 106 I CB -0.585 37.536 38.000 0.202 0.000 1.387 106 I HN 0.213 nan 8.210 nan 0.000 0.553 107 H N 4.435 123.753 119.070 0.414 0.000 2.882 107 H HA -0.217 4.339 4.556 -0.000 0.000 0.340 107 H C 0.106 175.369 175.328 -0.109 0.000 1.195 107 H CA 0.111 56.257 56.048 0.164 0.000 1.152 107 H CB -1.136 28.879 29.762 0.422 0.000 1.590 107 H HN 0.648 nan 8.280 nan 0.000 0.421 108 N N 2.779 120.639 118.700 -1.400 0.000 3.178 108 N HA 0.039 4.779 4.740 -0.000 0.000 0.300 108 N C 1.085 175.558 175.510 -1.728 0.000 1.242 108 N CA 0.087 52.032 53.050 -1.842 0.000 1.192 108 N CB -0.755 36.333 38.487 -2.332 0.000 1.463 108 N HN 0.561 nan 8.380 nan 0.000 0.539 109 F N -0.117 119.084 119.950 -1.249 0.000 2.269 109 F HA -0.049 4.478 4.527 -0.000 0.000 0.301 109 F C 1.933 177.536 175.800 -0.328 0.000 1.082 109 F CA 0.702 58.248 58.000 -0.757 0.000 1.360 109 F CB -0.717 38.069 39.000 -0.357 0.000 1.041 109 F HN 0.253 nan 8.300 nan 0.000 0.512 110 S N -0.486 114.534 115.700 -1.134 0.000 2.548 110 S HA 0.366 4.836 4.470 -0.000 0.000 0.215 110 S C 1.710 176.063 174.600 -0.411 0.000 0.976 110 S CA 0.168 57.990 58.200 -0.629 0.000 0.908 110 S CB -0.546 62.166 63.200 -0.812 0.000 0.781 110 S HN 0.976 nan 8.310 nan 0.000 0.519 111 G N 1.396 109.880 108.800 -0.527 0.000 2.249 111 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.273 111 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.273 111 G C 0.110 175.006 174.900 -0.006 0.000 1.036 111 G CA 0.601 45.598 45.100 -0.172 0.000 0.824 111 G HN 0.807 nan 8.290 nan 0.000 0.504 112 T N -0.685 113.678 114.554 -0.318 0.000 2.899 112 T HA 0.488 4.838 4.350 -0.000 0.000 0.295 112 T C 1.952 176.805 174.700 0.256 0.000 1.033 112 T CA 1.064 63.097 62.100 -0.112 0.000 1.084 112 T CB 0.589 69.218 68.868 -0.398 0.000 0.979 112 T HN 0.810 nan 8.240 nan 0.000 0.532 113 T N 0.056 114.796 114.554 0.310 0.000 3.086 113 T HA 0.196 4.546 4.350 -0.000 0.000 0.250 113 T C 0.177 175.076 174.700 0.332 0.000 1.074 113 T CA -0.274 62.123 62.100 0.496 0.000 0.988 113 T CB 0.057 69.103 68.868 0.297 0.000 0.988 113 T HN 0.447 nan 8.240 nan 0.000 0.530 114 D N 3.103 123.594 120.400 0.152 0.000 2.619 114 D HA 0.265 4.905 4.640 -0.000 0.000 0.224 114 D C -0.267 175.933 176.300 -0.168 0.000 1.133 114 D CA -0.116 53.885 54.000 0.002 0.000 1.017 114 D CB -0.289 40.585 40.800 0.124 0.000 1.077 114 D HN 0.433 nan 8.370 nan 0.000 0.503 115 N N 0.715 119.151 118.700 -0.440 0.000 2.518 115 N HA 0.049 4.789 4.740 -0.000 0.000 0.283 115 N C -0.721 174.369 175.510 -0.700 0.000 1.119 115 N CA -0.254 52.352 53.050 -0.741 0.000 0.983 115 N CB 0.579 37.984 38.487 -1.804 0.000 1.139 115 N HN 0.152 nan 8.380 nan 0.000 0.465 116 H N 1.252 120.169 119.070 -0.254 0.000 2.541 116 H HA 0.238 4.794 4.556 -0.000 0.000 0.316 116 H C -0.066 175.156 175.328 -0.175 0.000 1.043 116 H CA -0.490 55.467 56.048 -0.152 0.000 1.232 116 H CB 0.433 30.149 29.762 -0.078 0.000 1.406 116 H HN 0.750 nan 8.280 nan 0.000 0.469 117 E N 4.302 124.470 120.200 -0.053 0.000 2.465 117 E HA 0.116 4.466 4.350 -0.000 0.000 0.260 117 E C 0.070 176.648 176.600 -0.036 0.000 0.980 117 E CA -0.200 56.162 56.400 -0.063 0.000 0.927 117 E CB 0.453 30.144 29.700 -0.015 0.000 0.934 117 E HN 0.442 nan 8.360 nan 0.000 0.459 118 R N 2.401 122.871 120.500 -0.050 0.000 2.740 118 R HA 0.405 4.745 4.340 -0.000 0.000 0.282 118 R C -0.877 175.427 176.300 0.007 0.000 0.969 118 R CA -1.288 54.797 56.100 -0.024 0.000 0.918 118 R CB 1.348 31.629 30.300 -0.032 0.000 1.175 118 R HN 0.588 nan 8.270 nan 0.000 0.464 119 N N 2.076 120.791 118.700 0.025 0.000 2.401 119 N HA -0.003 4.737 4.740 -0.000 0.000 0.255 119 N C -0.042 175.529 175.510 0.103 0.000 1.110 119 N CA 0.074 53.156 53.050 0.054 0.000 0.949 119 N CB 0.783 39.299 38.487 0.048 0.000 1.110 119 N HN 0.468 nan 8.380 nan 0.000 0.490 120 E N 1.872 122.132 120.200 0.100 0.000 2.558 120 E HA -0.059 4.291 4.350 -0.000 0.000 0.255 120 E C -0.990 175.742 176.600 0.221 0.000 0.968 120 E CA 0.153 56.632 56.400 0.131 0.000 0.939 120 E CB 0.520 30.265 29.700 0.075 0.000 0.921 120 E HN 0.497 nan 8.360 nan 0.000 0.477 121 W N 4.566 125.895 121.300 0.048 0.000 2.998 121 W HA 0.411 5.071 4.660 -0.000 0.000 0.335 121 W C -1.351 175.220 176.519 0.086 0.000 1.110 121 W CA -0.800 56.577 57.345 0.053 0.000 1.230 121 W CB 1.238 30.724 29.460 0.043 0.000 1.405 121 W HN 0.406 nan 8.180 nan 0.000 0.493 122 R N 4.548 124.513 120.500 -0.892 0.000 2.467 122 R HA 0.332 4.672 4.340 -0.000 0.000 0.299 122 R C 0.836 176.413 176.300 -1.204 0.000 1.120 122 R CA -0.333 55.277 56.100 -0.818 0.000 0.940 122 R CB 1.526 31.599 30.300 -0.378 0.000 1.161 122 R HN 0.793 nan 8.270 nan 0.000 0.506 123 G N 1.616 109.463 108.800 -1.588 0.000 2.414 123 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.215 123 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.215 123 G C -0.294 174.398 174.900 -0.347 0.000 1.188 123 G CA 1.093 45.651 45.100 -0.903 0.000 0.783 123 G HN 0.498 nan 8.290 nan 0.000 0.537 124 Y N 1.264 121.255 120.300 -0.515 0.000 2.298 124 Y HA 0.464 5.014 4.550 -0.000 0.000 0.322 124 Y C -0.825 174.901 175.900 -0.290 0.000 1.138 124 Y CA -1.076 56.759 58.100 -0.442 0.000 1.127 124 Y CB 1.242 39.179 38.460 -0.873 0.000 1.178 124 Y HN 0.199 nan 8.280 nan 0.000 0.428 125 T N 1.707 115.856 114.554 -0.676 0.000 2.861 125 T HA 0.805 5.155 4.350 -0.000 0.000 0.287 125 T C -0.661 173.669 174.700 -0.617 0.000 1.003 125 T CA -0.786 61.004 62.100 -0.516 0.000 0.977 125 T CB 2.159 70.849 68.868 -0.298 0.000 0.996 125 T HN 0.625 nan 8.240 nan 0.000 0.448 126 T N 0.663 114.980 114.554 -0.393 0.000 2.802 126 T HA 0.570 4.920 4.350 -0.000 0.000 0.311 126 T C -1.980 172.655 174.700 -0.109 0.000 1.405 126 T CA -0.867 61.072 62.100 -0.268 0.000 1.016 126 T CB 1.964 70.639 68.868 -0.320 0.000 1.352 126 T HN 0.902 nan 8.240 nan 0.000 0.498 127 K N 2.562 122.773 120.400 -0.314 0.000 2.358 127 K HA 0.617 4.937 4.320 -0.000 0.000 0.260 127 K C -1.361 174.608 176.600 -1.052 0.000 0.956 127 K CA -0.357 55.408 56.287 -0.869 0.000 0.834 127 K CB 0.602 32.620 32.500 -0.805 0.000 1.102 127 K HN 0.829 nan 8.250 nan 0.000 0.431 128 Y N 0.317 119.653 120.300 -1.607 0.000 2.510 128 Y HA -0.225 4.325 4.550 -0.000 0.000 0.021 128 Y C 0.373 176.319 175.900 0.076 0.000 1.705 128 Y CA 0.294 57.855 58.100 -0.898 0.000 1.417 128 Y CB -0.931 37.272 38.460 -0.429 0.000 2.062 128 Y HN 1.005 nan 8.280 nan 0.000 0.254 129 G N -0.021 109.154 108.800 0.624 0.000 2.369 129 G HA2 0.252 4.212 3.960 -0.000 0.000 0.295 129 G HA3 0.252 4.212 3.960 -0.000 0.000 0.295 129 G C -2.564 172.748 174.900 0.687 0.000 1.298 129 G CA -0.747 44.722 45.100 0.614 0.000 0.940 129 G HN 1.080 nan 8.290 nan 0.000 0.536 130 Y N 0.549 121.090 120.300 0.403 0.000 2.369 130 Y HA 0.735 5.285 4.550 -0.000 0.000 0.337 130 Y C -0.763 175.382 175.900 0.408 0.000 0.961 130 Y CA -1.091 57.274 58.100 0.442 0.000 1.186 130 Y CB 0.648 39.215 38.460 0.178 0.000 1.139 130 Y HN 0.394 nan 8.280 nan 0.000 0.494 131 F N 4.069 124.240 119.950 0.368 0.000 2.443 131 F HA 0.493 5.020 4.527 -0.000 0.000 0.335 131 F C -0.090 176.149 175.800 0.732 0.000 1.104 131 F CA -0.818 57.542 58.000 0.601 0.000 1.013 131 F CB 1.755 41.121 39.000 0.610 0.000 1.136 131 F HN 0.430 nan 8.300 nan 0.000 0.470 132 E N 4.364 125.104 120.200 0.900 0.000 2.321 132 E HA 0.636 4.986 4.350 -0.000 0.000 0.278 132 E C -1.568 175.234 176.600 0.336 0.000 0.902 132 E CA -0.693 56.163 56.400 0.761 0.000 0.758 132 E CB 2.289 32.536 29.700 0.910 0.000 1.213 132 E HN 0.669 nan 8.360 nan 0.000 0.426 133 I N 0.153 120.743 120.570 0.033 0.000 2.892 133 I HA 0.681 4.851 4.170 -0.000 0.000 0.306 133 I C -1.026 174.960 176.117 -0.219 0.000 1.078 133 I CA -1.174 59.975 61.300 -0.251 0.000 1.032 133 I CB 2.201 39.855 38.000 -0.577 0.000 1.229 133 I HN 0.445 nan 8.210 nan 0.000 0.435 134 R N 3.431 123.599 120.500 -0.554 0.000 2.439 134 R HA 0.864 5.204 4.340 -0.000 0.000 0.310 134 R C -1.528 174.737 176.300 -0.058 0.000 0.955 134 R CA -0.358 55.531 56.100 -0.352 0.000 0.853 134 R CB 1.773 31.653 30.300 -0.700 0.000 1.171 134 R HN 1.020 nan 8.270 nan 0.000 0.449 135 A N 3.823 126.767 122.820 0.206 0.000 2.572 135 A HA 0.489 4.809 4.320 -0.000 0.000 0.295 135 A C -1.672 175.996 177.584 0.140 0.000 1.072 135 A CA -0.877 51.273 52.037 0.189 0.000 0.691 135 A CB 1.828 20.904 19.000 0.126 0.000 1.291 135 A HN 0.670 nan 8.150 nan 0.000 0.404 136 K N 2.233 122.518 120.400 -0.193 0.000 2.413 136 K HA 0.676 4.996 4.320 -0.000 0.000 0.257 136 K C -1.092 175.518 176.600 0.016 0.000 0.946 136 K CA -0.515 55.604 56.287 -0.280 0.000 0.823 136 K CB 0.811 32.787 32.500 -0.874 0.000 1.109 136 K HN 0.691 nan 8.250 nan 0.000 0.427 137 L N 1.806 123.106 121.223 0.128 0.000 2.456 137 L HA 0.254 4.594 4.340 -0.000 0.000 0.257 137 L C 0.735 177.639 176.870 0.057 0.000 1.162 137 L CA -0.737 54.215 54.840 0.187 0.000 0.808 137 L CB 1.318 43.464 42.059 0.146 0.000 1.136 137 L HN 0.685 nan 8.230 nan 0.000 0.466 138 S N 1.140 116.826 115.700 -0.023 0.000 2.558 138 S HA -0.051 4.419 4.470 -0.000 0.000 0.293 138 S C 0.767 175.227 174.600 -0.233 0.000 1.292 138 S CA -0.387 57.652 58.200 -0.268 0.000 1.063 138 S CB 0.052 62.723 63.200 -0.881 0.000 0.831 138 S HN 0.762 nan 8.310 nan 0.000 0.499 139 N N 2.680 121.252 118.700 -0.213 0.000 2.235 139 N HA -0.003 4.737 4.740 -0.000 0.000 0.209 139 N C 1.122 176.523 175.510 -0.182 0.000 1.122 139 N CA 0.482 53.444 53.050 -0.147 0.000 0.845 139 N CB -0.479 37.955 38.487 -0.089 0.000 1.004 139 N HN 0.632 nan 8.380 nan 0.000 0.499 140 T N -3.695 110.668 114.554 -0.318 0.000 2.951 140 T HA 0.232 4.582 4.350 -0.000 0.000 0.268 140 T C 1.246 175.842 174.700 -0.174 0.000 1.073 140 T CA 0.572 62.500 62.100 -0.287 0.000 1.134 140 T CB -0.848 67.755 68.868 -0.441 0.000 0.884 140 T HN 0.500 nan 8.240 nan 0.000 0.479 141 G N 0.921 109.651 108.800 -0.117 0.000 2.692 141 G HA2 0.281 4.241 3.960 -0.000 0.000 0.248 141 G HA3 0.281 4.241 3.960 -0.000 0.000 0.248 141 G C 0.509 175.456 174.900 0.079 0.000 1.340 141 G CA -0.089 45.022 45.100 0.017 0.000 0.896 141 G HN 1.906 nan 8.290 nan 0.000 0.570 142 G N -1.723 107.118 108.800 0.067 0.000 2.698 142 G HA2 0.431 4.391 3.960 -0.000 0.000 0.233 142 G HA3 0.431 4.391 3.960 -0.000 0.000 0.233 142 G C 1.111 176.051 174.900 0.068 0.000 1.352 142 G CA 0.846 45.972 45.100 0.045 0.000 0.879 142 G HN 2.596 nan 8.290 nan 0.000 0.567 143 G N -0.852 107.944 108.800 -0.007 0.000 2.432 143 G HA2 0.792 4.752 3.960 -0.000 0.000 0.257 143 G HA3 0.792 4.752 3.960 -0.000 0.000 0.257 143 G C 0.711 175.482 174.900 -0.215 0.000 1.238 143 G CA 1.337 46.368 45.100 -0.115 0.000 0.838 143 G HN 2.522 nan 8.290 nan 0.000 0.547 144 G N 1.137 109.589 108.800 -0.580 0.000 2.340 144 G HA2 0.501 4.461 3.960 -0.000 0.000 0.527 144 G HA3 0.501 4.461 3.960 -0.000 0.000 0.527 144 G C -0.979 172.921 174.900 -1.667 0.000 1.381 144 G CA -0.222 44.239 45.100 -1.065 0.000 1.001 144 G HN 1.966 nan 8.290 nan 0.000 0.626 145 H N -1.573 116.510 119.070 -1.644 0.000 2.981 145 H HA 0.733 5.289 4.556 -0.000 0.000 0.327 145 H C -1.000 174.032 175.328 -0.494 0.000 1.342 145 H CA -0.401 55.024 56.048 -1.039 0.000 1.123 145 H CB 1.294 30.643 29.762 -0.688 0.000 1.851 145 H HN 0.974 nan 8.280 nan 0.000 0.531 146 Q N 1.659 121.271 119.800 -0.314 0.000 2.359 146 Q HA 0.813 5.153 4.340 -0.000 0.000 0.275 146 Q C -1.279 174.515 176.000 -0.344 0.000 1.082 146 Q CA -1.295 54.117 55.803 -0.652 0.000 0.849 146 Q CB 3.125 30.931 28.738 -1.553 0.000 1.377 146 Q HN 0.776 nan 8.270 nan 0.000 0.452 147 A N 0.939 123.627 122.820 -0.221 0.000 2.488 147 A HA 0.556 4.876 4.320 -0.000 0.000 0.298 147 A C -2.332 175.643 177.584 0.652 0.000 1.044 147 A CA -0.664 51.516 52.037 0.239 0.000 0.693 147 A CB 1.341 20.491 19.000 0.252 0.000 1.272 147 A HN 0.712 nan 8.150 nan 0.000 0.402 148 W N 5.724 127.331 121.300 0.512 0.000 2.475 148 W HA 0.778 5.438 4.660 -0.000 0.000 0.320 148 W C -1.559 175.341 176.519 0.636 0.000 1.022 148 W CA -1.262 56.431 57.345 0.581 0.000 1.240 148 W CB 0.868 30.632 29.460 0.506 0.000 1.328 148 W HN 0.760 nan 8.180 nan 0.000 0.439 149 W N 6.039 127.535 121.300 0.328 0.000 3.075 149 W HA 0.763 5.423 4.660 -0.000 0.000 0.334 149 W C -1.761 174.834 176.519 0.127 0.000 1.243 149 W CA -2.155 55.257 57.345 0.111 0.000 1.170 149 W CB 0.524 30.093 29.460 0.181 0.000 1.452 149 W HN 0.203 nan 8.180 nan 0.000 0.572 150 M N 2.664 122.368 119.600 0.174 0.000 2.518 150 M HA 0.594 5.074 4.480 -0.000 0.000 0.300 150 M C -0.522 175.809 176.300 0.052 0.000 1.175 150 M CA -1.045 54.256 55.300 0.002 0.000 0.890 150 M CB 2.628 35.120 32.600 -0.179 0.000 1.710 150 M HN 0.299 nan 8.290 nan 0.000 0.453 151 V N -0.821 119.080 119.914 -0.021 0.000 2.876 151 V HA 0.943 5.063 4.120 -0.000 0.000 0.312 151 V C 0.091 176.171 176.094 -0.025 0.000 1.085 151 V CA -0.820 61.508 62.300 0.048 0.000 0.945 151 V CB 1.350 33.215 31.823 0.070 0.000 1.017 151 V HN 0.951 nan 8.190 nan 0.000 0.428 152 G N 3.140 112.001 108.800 0.102 0.000 2.484 152 G HA2 0.345 4.304 3.960 -0.000 0.000 0.235 152 G HA3 0.345 4.304 3.960 -0.000 0.000 0.235 152 G C 0.445 175.290 174.900 -0.091 0.000 1.282 152 G CA -0.482 44.680 45.100 0.104 0.000 0.857 152 G HN 0.747 nan 8.290 nan 0.000 0.571 153 M N 0.186 119.708 119.600 -0.130 0.000 2.561 153 M HA 0.058 4.538 4.480 -0.000 0.000 0.238 153 M C 1.224 177.430 176.300 -0.157 0.000 1.131 153 M CA 0.338 55.513 55.300 -0.209 0.000 1.046 153 M CB -0.870 31.609 32.600 -0.202 0.000 1.532 153 M HN 0.773 nan 8.290 nan 0.000 0.497 154 Q N 0.452 120.135 119.800 -0.195 0.000 2.468 154 Q HA -0.212 4.128 4.340 -0.000 0.000 0.289 154 Q C 0.040 175.952 176.000 -0.146 0.000 1.299 154 Q CA 0.460 56.151 55.803 -0.187 0.000 0.838 154 Q CB -1.283 27.414 28.738 -0.069 0.000 1.195 154 Q HN 0.421 nan 8.270 nan 0.000 0.456 155 D N 0.540 120.849 120.400 -0.153 0.000 2.312 155 D HA -0.111 4.529 4.640 -0.000 0.000 0.211 155 D C 1.477 177.722 176.300 -0.091 0.000 0.964 155 D CA 1.306 55.246 54.000 -0.099 0.000 0.877 155 D CB 0.027 40.779 40.800 -0.079 0.000 0.924 155 D HN 0.585 nan 8.370 nan 0.000 0.515 156 D N 0.413 120.738 120.400 -0.125 0.000 2.084 156 D HA -0.156 4.484 4.640 -0.000 0.000 0.194 156 D C 1.838 178.086 176.300 -0.087 0.000 0.990 156 D CA 2.111 56.048 54.000 -0.104 0.000 0.826 156 D CB -0.840 39.883 40.800 -0.127 0.000 0.971 156 D HN 0.287 nan 8.370 nan 0.000 0.453 157 T N -4.672 109.819 114.554 -0.105 0.000 2.971 157 T HA 0.115 4.465 4.350 -0.000 0.000 0.252 157 T C 0.521 175.178 174.700 -0.072 0.000 1.022 157 T CA 0.065 62.110 62.100 -0.092 0.000 0.980 157 T CB -0.094 68.699 68.868 -0.125 0.000 1.044 157 T HN 0.054 nan 8.240 nan 0.000 0.501 158 N N 2.848 121.512 118.700 -0.060 0.000 2.714 158 N HA -0.130 4.610 4.740 -0.000 0.000 0.250 158 N C -0.699 174.818 175.510 0.013 0.000 1.117 158 N CA 1.776 54.824 53.050 -0.003 0.000 0.719 158 N CB -1.323 37.178 38.487 0.025 0.000 1.081 158 N HN 0.890 nan 8.380 nan 0.000 0.557 159 D N -2.237 118.084 120.400 -0.131 0.000 2.758 159 D HA 0.298 4.938 4.640 -0.000 0.000 0.279 159 D C 0.777 176.936 176.300 -0.234 0.000 1.111 159 D CA -0.785 52.955 54.000 -0.434 0.000 1.109 159 D CB 0.153 40.541 40.800 -0.687 0.000 1.428 159 D HN 0.072 nan 8.370 nan 0.000 0.586 160 W N -0.271 120.672 121.300 -0.595 0.000 2.678 160 W HA 0.095 4.755 4.660 -0.000 0.000 0.282 160 W C 1.245 177.511 176.519 -0.423 0.000 1.137 160 W CA 0.011 57.120 57.345 -0.394 0.000 1.515 160 W CB -0.262 28.979 29.460 -0.364 0.000 1.101 160 W HN 0.304 nan 8.180 nan 0.000 0.564 161 F N 2.026 121.844 119.950 -0.221 0.000 2.293 161 F HA -0.150 4.377 4.527 -0.000 0.000 0.300 161 F C 1.928 177.566 175.800 -0.270 0.000 1.086 161 F CA 1.289 59.158 58.000 -0.218 0.000 1.375 161 F CB -0.532 38.418 39.000 -0.083 0.000 1.045 161 F HN -0.093 nan 8.300 nan 0.000 0.516 162 N N -0.890 117.729 118.700 -0.136 0.000 2.236 162 N HA 0.010 4.750 4.740 -0.000 0.000 0.196 162 N C 0.484 175.872 175.510 -0.203 0.000 1.114 162 N CA 0.176 53.142 53.050 -0.140 0.000 0.859 162 N CB 0.334 38.758 38.487 -0.105 0.000 0.982 162 N HN 0.003 nan 8.380 nan 0.000 0.493 163 S N 0.522 116.042 115.700 -0.301 0.000 2.565 163 S HA 0.124 4.594 4.470 -0.000 0.000 0.276 163 S C 0.947 175.334 174.600 -0.355 0.000 1.326 163 S CA -0.156 57.852 58.200 -0.319 0.000 1.045 163 S CB 1.015 64.007 63.200 -0.346 0.000 0.918 163 S HN 0.002 nan 8.310 nan 0.000 0.505 164 K N 2.657 122.883 120.400 -0.290 0.000 2.414 164 K HA 0.275 4.595 4.320 -0.000 0.000 0.204 164 K C 0.050 176.448 176.600 -0.336 0.000 1.026 164 K CA -0.057 56.078 56.287 -0.252 0.000 1.108 164 K CB 0.492 32.908 32.500 -0.140 0.000 0.855 164 K HN 0.761 nan 8.250 nan 0.000 0.517 165 Q N 0.706 120.186 119.800 -0.533 0.000 2.824 165 Q HA 0.135 4.475 4.340 -0.000 0.000 0.371 165 Q C 0.146 175.720 176.000 -0.710 0.000 1.071 165 Q CA -0.052 55.074 55.803 -1.128 0.000 1.064 165 Q CB 0.624 28.637 28.738 -1.210 0.000 1.332 165 Q HN 0.412 nan 8.270 nan 0.000 0.445 166 T N -4.219 110.155 114.554 -0.299 0.000 3.200 166 T HA 0.225 4.575 4.350 -0.000 0.000 0.284 166 T C 0.866 175.729 174.700 0.271 0.000 1.009 166 T CA -0.299 61.787 62.100 -0.023 0.000 0.907 166 T CB 0.548 69.261 68.868 -0.259 0.000 1.120 166 T HN 0.320 nan 8.240 nan 0.000 0.534 167 G N 1.103 110.122 108.800 0.364 0.000 2.391 167 G HA2 0.347 4.307 3.960 -0.000 0.000 0.234 167 G HA3 0.347 4.307 3.960 -0.000 0.000 0.234 167 G C -0.600 174.543 174.900 0.406 0.000 1.284 167 G CA -0.312 45.045 45.100 0.428 0.000 0.873 167 G HN 0.578 nan 8.290 nan 0.000 0.549 168 E N 1.109 121.618 120.200 0.515 0.000 2.199 168 E HA 0.473 4.823 4.350 -0.000 0.000 0.265 168 E C -0.747 176.079 176.600 0.376 0.000 0.882 168 E CA -0.733 55.974 56.400 0.511 0.000 0.759 168 E CB 1.144 31.343 29.700 0.831 0.000 1.148 168 E HN 0.368 nan 8.360 nan 0.000 0.412 169 I N 4.015 124.734 120.570 0.248 0.000 2.410 169 I HA 0.218 4.388 4.170 -0.000 0.000 0.286 169 I C -0.832 175.421 176.117 0.227 0.000 1.009 169 I CA -0.823 60.583 61.300 0.176 0.000 1.111 169 I CB 1.582 39.552 38.000 -0.050 0.000 1.262 169 I HN 0.377 nan 8.210 nan 0.000 0.443 170 D N 7.854 128.394 120.400 0.233 0.000 2.468 170 D HA 0.257 4.897 4.640 -0.000 0.000 0.218 170 D C 1.289 177.652 176.300 0.105 0.000 1.155 170 D CA -0.033 54.089 54.000 0.204 0.000 0.924 170 D CB 1.430 42.307 40.800 0.129 0.000 1.029 170 D HN 0.466 nan 8.370 nan 0.000 0.515 171 I N 1.014 121.642 120.570 0.096 0.000 2.315 171 I HA -0.106 4.064 4.170 -0.000 0.000 0.248 171 I C 1.054 177.415 176.117 0.406 0.000 1.117 171 I CA 0.939 62.314 61.300 0.126 0.000 1.404 171 I CB 0.132 37.913 38.000 -0.365 0.000 1.071 171 I HN 0.196 nan 8.210 nan 0.000 0.419 172 L N 0.011 121.493 121.223 0.433 0.000 2.464 172 L HA 0.362 4.702 4.340 -0.000 0.000 0.266 172 L C -0.225 176.813 176.870 0.279 0.000 0.965 172 L CA -0.222 54.916 54.840 0.496 0.000 0.833 172 L CB 1.947 44.244 42.059 0.397 0.000 1.296 172 L HN -0.070 nan 8.230 nan 0.000 0.405 173 E N 2.157 122.469 120.200 0.186 0.000 2.945 173 E HA 0.157 4.507 4.350 -0.000 0.000 0.196 173 E C -0.776 175.906 176.600 0.137 0.000 0.965 173 E CA -0.153 56.312 56.400 0.108 0.000 1.270 173 E CB 0.778 30.458 29.700 -0.033 0.000 1.045 173 E HN 0.705 nan 8.360 nan 0.000 0.474 174 T N 1.265 115.903 114.554 0.140 0.000 2.871 174 T HA 0.028 4.378 4.350 -0.000 0.000 0.296 174 T C 0.165 175.027 174.700 0.270 0.000 0.998 174 T CA 0.585 62.778 62.100 0.156 0.000 1.162 174 T CB -0.065 68.868 68.868 0.110 0.000 0.947 174 T HN 0.088 nan 8.240 nan 0.000 0.536 175 F N 2.417 122.320 119.950 -0.079 0.000 2.429 175 F HA 0.172 4.699 4.527 -0.000 0.000 0.348 175 F C 1.263 177.087 175.800 0.040 0.000 1.109 175 F CA -1.339 56.591 58.000 -0.116 0.000 1.232 175 F CB 0.518 39.430 39.000 -0.148 0.000 1.157 175 F HN 0.550 nan 8.300 nan 0.000 0.564 176 F N 0.523 120.519 119.950 0.076 0.000 2.202 176 F HA -0.208 4.319 4.527 -0.000 0.000 0.301 176 F C 2.642 178.461 175.800 0.031 0.000 1.082 176 F CA 1.205 59.209 58.000 0.007 0.000 1.313 176 F CB -1.577 37.386 39.000 -0.062 0.000 1.024 176 F HN 0.377 nan 8.300 nan 0.000 0.495 177 S N -0.805 115.041 115.700 0.243 0.000 2.603 177 S HA 0.019 4.489 4.470 -0.000 0.000 0.220 177 S C 0.685 175.353 174.600 0.113 0.000 0.967 177 S CA -0.013 58.277 58.200 0.150 0.000 0.920 177 S CB -0.499 62.773 63.200 0.120 0.000 0.773 177 S HN 0.323 nan 8.310 nan 0.000 0.529 178 K N 0.965 121.441 120.400 0.126 0.000 2.682 178 K HA 0.375 4.695 4.320 -0.000 0.000 0.189 178 K C 0.745 177.381 176.600 0.059 0.000 1.062 178 K CA -0.039 56.281 56.287 0.055 0.000 0.997 178 K CB 0.927 33.418 32.500 -0.015 0.000 1.405 178 K HN 0.205 nan 8.250 nan 0.000 0.588 179 K N 1.074 121.509 120.400 0.059 0.000 2.439 179 K HA -0.097 4.223 4.320 -0.000 0.000 0.197 179 K C 0.976 177.604 176.600 0.047 0.000 1.041 179 K CA 1.646 57.970 56.287 0.061 0.000 0.970 179 K CB -0.473 32.056 32.500 0.050 0.000 0.773 179 K HN 0.539 nan 8.250 nan 0.000 0.479 180 D N -0.464 119.955 120.400 0.031 0.000 2.368 180 D HA 0.004 4.644 4.640 -0.000 0.000 0.218 180 D C 0.598 176.906 176.300 0.013 0.000 1.112 180 D CA 0.575 54.585 54.000 0.017 0.000 0.834 180 D CB -0.379 40.429 40.800 0.013 0.000 0.953 180 D HN 0.390 nan 8.370 nan 0.000 0.505 181 T N -3.902 110.672 114.554 0.034 0.000 2.948 181 T HA 0.500 4.850 4.350 -0.000 0.000 0.285 181 T C -1.188 173.597 174.700 0.141 0.000 1.019 181 T CA -0.975 61.162 62.100 0.061 0.000 1.013 181 T CB 1.929 70.803 68.868 0.009 0.000 1.117 181 T HN 0.139 nan 8.240 nan 0.000 0.533 182 W N 2.284 123.547 121.300 -0.060 0.000 2.543 182 W HA 0.531 5.191 4.660 -0.000 0.000 0.318 182 W C -0.703 175.802 176.519 -0.023 0.000 1.002 182 W CA -1.896 55.408 57.345 -0.068 0.000 1.302 182 W CB 0.847 30.178 29.460 -0.215 0.000 1.299 182 W HN 0.940 nan 8.180 nan 0.000 0.424 183 R N 5.914 126.523 120.500 0.182 0.000 2.265 183 R HA 0.608 4.948 4.340 -0.000 0.000 0.314 183 R C -0.851 175.349 176.300 -0.168 0.000 1.053 183 R CA -0.024 56.026 56.100 -0.084 0.000 0.931 183 R CB 0.457 30.674 30.300 -0.139 0.000 1.024 183 R HN 0.567 nan 8.270 nan 0.000 0.457 184 I N 3.237 123.592 120.570 -0.358 0.000 2.582 184 I HA 0.577 4.747 4.170 -0.000 0.000 0.292 184 I C -0.715 175.209 176.117 -0.320 0.000 1.066 184 I CA -0.663 60.350 61.300 -0.478 0.000 1.053 184 I CB 2.255 39.681 38.000 -0.957 0.000 1.241 184 I HN 0.768 nan 8.210 nan 0.000 0.421 185 A N 4.285 127.001 122.820 -0.174 0.000 2.594 185 A HA 1.018 5.338 4.320 -0.000 0.000 0.291 185 A C -1.619 176.057 177.584 0.154 0.000 1.105 185 A CA -0.497 51.552 52.037 0.020 0.000 0.694 185 A CB 2.037 21.100 19.000 0.106 0.000 1.291 185 A HN 0.957 nan 8.150 nan 0.000 0.410 186 A N -0.240 122.710 122.820 0.217 0.000 2.604 186 A HA 0.792 5.112 4.320 -0.000 0.000 0.295 186 A C -1.822 175.618 177.584 -0.241 0.000 1.067 186 A CA -0.365 51.731 52.037 0.099 0.000 0.683 186 A CB 1.304 20.367 19.000 0.104 0.000 1.281 186 A HN 2.211 nan 8.150 nan 0.000 0.407 187 Y N -0.095 119.843 120.300 -0.604 0.000 2.521 187 Y HA 0.509 5.059 4.550 -0.000 0.000 0.328 187 Y C 0.676 176.311 175.900 -0.442 0.000 1.151 187 Y CA -0.259 57.214 58.100 -1.044 0.000 1.054 187 Y CB 1.432 38.410 38.460 -2.471 0.000 1.338 187 Y HN 0.985 nan 8.280 nan 0.000 0.453 188 G N 2.097 110.356 108.800 -0.903 0.000 2.777 188 G HA2 0.078 4.038 3.960 -0.000 0.000 0.211 188 G HA3 0.078 4.038 3.960 -0.000 0.000 0.211 188 G C 0.181 174.856 174.900 -0.375 0.000 1.149 188 G CA 0.516 45.407 45.100 -0.348 0.000 0.785 188 G HN 0.889 nan 8.290 nan 0.000 0.536 189 W N 0.076 120.607 121.300 -1.283 0.000 2.457 189 W HA -0.298 4.362 4.660 -0.000 0.000 0.300 189 W C 1.560 177.845 176.519 -0.390 0.000 1.731 189 W CA 1.566 58.546 57.345 -0.609 0.000 1.793 189 W CB -1.121 28.366 29.460 0.045 0.000 0.920 189 W HN 0.147 nan 8.180 nan 0.000 0.467 190 N N 0.702 119.350 118.700 -0.087 0.000 2.461 190 N HA -0.005 4.735 4.740 -0.000 0.000 0.188 190 N C -0.298 175.115 175.510 -0.162 0.000 1.134 190 N CA 1.149 54.073 53.050 -0.210 0.000 0.878 190 N CB -0.498 37.703 38.487 -0.477 0.000 0.972 190 N HN 0.185 nan 8.380 nan 0.000 0.456 191 D N 1.379 121.712 120.400 -0.111 0.000 2.336 191 D HA 0.094 4.734 4.640 -0.000 0.000 0.249 191 D C -1.485 174.804 176.300 -0.017 0.000 1.213 191 D CA -1.983 52.006 54.000 -0.019 0.000 0.870 191 D CB 1.433 42.316 40.800 0.137 0.000 1.076 191 D HN 0.093 nan 8.370 nan 0.000 0.483 192 P HA -0.014 nan 4.420 nan 0.000 0.233 192 P C 0.242 177.561 177.300 0.032 0.000 1.167 192 P CA 0.401 63.501 63.100 -0.001 0.000 0.770 192 P CB 0.555 32.257 31.700 0.003 0.000 0.837 193 N N -1.048 117.701 118.700 0.082 0.000 2.236 193 N HA 0.112 4.852 4.740 -0.000 0.000 0.196 193 N C -0.473 175.153 175.510 0.195 0.000 1.114 193 N CA -0.007 53.115 53.050 0.119 0.000 0.859 193 N CB 0.369 38.934 38.487 0.130 0.000 0.982 193 N HN 0.223 nan 8.380 nan 0.000 0.493 194 F N 1.193 121.134 119.950 -0.015 0.000 2.562 194 F HA 0.220 4.747 4.527 -0.000 0.000 0.319 194 F C -0.336 175.407 175.800 -0.096 0.000 1.154 194 F CA -0.839 57.135 58.000 -0.043 0.000 0.931 194 F CB 1.169 40.145 39.000 -0.040 0.000 1.198 194 F HN -0.202 nan 8.300 nan 0.000 0.444 195 Q N 3.613 122.939 119.800 -0.789 0.000 2.437 195 Q HA -0.221 4.119 4.340 -0.000 0.000 0.354 195 Q C 0.854 176.559 176.000 -0.492 0.000 1.402 195 Q CA 1.138 56.444 55.803 -0.828 0.000 1.020 195 Q CB -1.102 26.742 28.738 -1.490 0.000 1.220 195 Q HN 0.901 nan 8.270 nan 0.000 0.368 196 T N -3.534 110.860 114.554 -0.266 0.000 3.118 196 T HA 0.211 4.561 4.350 -0.000 0.000 0.260 196 T C 0.560 175.252 174.700 -0.013 0.000 1.139 196 T CA 0.662 62.664 62.100 -0.163 0.000 1.085 196 T CB 0.280 69.098 68.868 -0.084 0.000 0.934 196 T HN 0.276 nan 8.240 nan 0.000 0.518 197 S N -0.053 115.627 115.700 -0.033 0.000 2.536 197 S HA 0.499 4.969 4.470 -0.000 0.000 0.298 197 S C -1.011 173.553 174.600 -0.061 0.000 1.083 197 S CA -1.132 57.067 58.200 -0.002 0.000 0.995 197 S CB 0.885 64.081 63.200 -0.005 0.000 1.058 197 S HN 0.497 nan 8.310 nan 0.000 0.488 198 W N 1.766 122.940 121.300 -0.209 0.000 2.257 198 W HA 0.232 4.892 4.660 -0.000 0.000 0.337 198 W C 1.071 177.478 176.519 -0.186 0.000 1.321 198 W CA 0.822 58.014 57.345 -0.256 0.000 1.267 198 W CB 0.449 29.668 29.460 -0.401 0.000 1.187 198 W HN 0.438 nan 8.180 nan 0.000 0.565 199 T N 5.236 119.863 114.554 0.123 0.000 2.824 199 T HA 0.720 5.070 4.350 -0.000 0.000 0.282 199 T C -0.971 173.744 174.700 0.025 0.000 0.993 199 T CA -0.585 61.520 62.100 0.007 0.000 0.967 199 T CB 0.226 69.037 68.868 -0.095 0.000 0.960 199 T HN 0.266 nan 8.240 nan 0.000 0.441 200 I N 3.886 124.413 120.570 -0.072 0.000 2.607 200 I HA 0.488 4.658 4.170 -0.000 0.000 0.290 200 I C -0.378 175.622 176.117 -0.196 0.000 1.129 200 I CA -0.776 60.439 61.300 -0.142 0.000 1.042 200 I CB 2.471 40.354 38.000 -0.196 0.000 1.242 200 I HN 0.733 nan 8.210 nan 0.000 0.421 201 S N 3.350 118.906 115.700 -0.239 0.000 2.595 201 S HA 0.694 5.164 4.470 -0.000 0.000 0.281 201 S C -0.877 173.576 174.600 -0.245 0.000 1.117 201 S CA -0.761 57.294 58.200 -0.242 0.000 0.873 201 S CB 2.189 65.233 63.200 -0.260 0.000 1.108 201 S HN 0.725 nan 8.310 nan 0.000 0.477 202 E N 0.600 120.676 120.200 -0.207 0.000 3.626 202 E HA 0.274 4.624 4.350 -0.000 0.000 0.245 202 E C -1.526 175.028 176.600 -0.076 0.000 1.236 202 E CA -0.721 55.586 56.400 -0.156 0.000 1.072 202 E CB -0.041 29.510 29.700 -0.248 0.000 1.309 202 E HN 0.466 nan 8.360 nan 0.000 0.400 203 D N 2.099 122.479 120.400 -0.033 0.000 2.382 203 D HA 0.074 4.714 4.640 -0.000 0.000 0.240 203 D C 0.111 176.504 176.300 0.156 0.000 1.146 203 D CA 0.087 54.089 54.000 0.002 0.000 0.897 203 D CB 0.943 41.645 40.800 -0.162 0.000 1.197 203 D HN 0.203 nan 8.370 nan 0.000 0.432 204 K N 0.428 120.882 120.400 0.090 0.000 2.401 204 K HA 0.174 4.494 4.320 -0.000 0.000 0.278 204 K C 0.063 176.757 176.600 0.157 0.000 1.018 204 K CA -0.534 55.806 56.287 0.088 0.000 0.981 204 K CB 0.752 33.275 32.500 0.039 0.000 0.933 204 K HN 0.272 nan 8.250 nan 0.000 0.477 205 V N 1.118 121.025 119.914 -0.012 0.000 2.843 205 V HA 0.061 4.181 4.120 -0.000 0.000 0.305 205 V C -1.296 174.747 176.094 -0.086 0.000 1.065 205 V CA -1.049 61.087 62.300 -0.275 0.000 1.116 205 V CB 0.594 31.938 31.823 -0.799 0.000 0.968 205 V HN 0.772 nan 8.190 nan 0.000 0.487 206 P HA 0.070 nan 4.420 nan 0.000 0.229 206 P C 0.324 177.694 177.300 0.117 0.000 1.160 206 P CA 1.052 64.216 63.100 0.106 0.000 0.777 206 P CB 0.179 31.994 31.700 0.192 0.000 0.814 207 S N -2.635 113.142 115.700 0.129 0.000 2.567 207 S HA 0.615 5.085 4.470 -0.000 0.000 0.270 207 S C -0.183 174.512 174.600 0.158 0.000 1.152 207 S CA -0.131 58.171 58.200 0.169 0.000 0.835 207 S CB 1.536 64.871 63.200 0.226 0.000 1.115 207 S HN 0.449 nan 8.310 nan 0.000 0.459 208 G N 0.635 109.526 108.800 0.153 0.000 2.796 208 G HA2 0.164 4.124 3.960 -0.000 0.000 0.571 208 G HA3 0.164 4.124 3.960 -0.000 0.000 0.571 208 G C -1.185 173.756 174.900 0.068 0.000 1.370 208 G CA 0.025 45.218 45.100 0.155 0.000 0.856 208 G HN 1.198 nan 8.290 nan 0.000 0.538 209 D N 0.427 120.911 120.400 0.139 0.000 2.408 209 D HA 0.615 5.255 4.640 -0.000 0.000 0.261 209 D C -1.071 175.315 176.300 0.144 0.000 1.190 209 D CA -1.863 52.203 54.000 0.109 0.000 0.910 209 D CB 1.502 42.372 40.800 0.116 0.000 1.097 209 D HN 0.058 nan 8.370 nan 0.000 0.522 210 P HA -0.127 nan 4.420 nan 0.000 0.218 210 P C 1.098 178.497 177.300 0.165 0.000 1.146 210 P CA 1.232 64.443 63.100 0.186 0.000 0.813 210 P CB 0.188 31.991 31.700 0.171 0.000 0.778 211 T N -5.318 109.296 114.554 0.099 0.000 3.107 211 T HA 0.082 4.432 4.350 -0.000 0.000 0.249 211 T C 1.336 176.046 174.700 0.016 0.000 1.096 211 T CA 0.777 62.906 62.100 0.048 0.000 1.012 211 T CB -0.585 68.299 68.868 0.027 0.000 0.977 211 T HN 0.143 nan 8.240 nan 0.000 0.527 212 S N -0.888 114.838 115.700 0.043 0.000 2.733 212 S HA 0.378 4.848 4.470 -0.000 0.000 0.247 212 S C -0.113 174.498 174.600 0.019 0.000 1.043 212 S CA -0.719 57.492 58.200 0.019 0.000 1.066 212 S CB 0.325 63.547 63.200 0.036 0.000 1.045 212 S HN 0.561 nan 8.310 nan 0.000 0.586 213 E N 0.174 120.406 120.200 0.053 0.000 2.367 213 E HA 0.443 4.793 4.350 -0.000 0.000 0.273 213 E C -1.789 174.789 176.600 -0.036 0.000 0.903 213 E CA -0.879 55.547 56.400 0.044 0.000 0.764 213 E CB 1.347 31.145 29.700 0.164 0.000 1.252 213 E HN 0.281 nan 8.360 nan 0.000 0.446 214 Y N 1.672 121.932 120.300 -0.067 0.000 2.377 214 Y HA 0.157 4.707 4.550 -0.000 0.000 0.330 214 Y C 0.555 176.237 175.900 -0.363 0.000 1.108 214 Y CA 0.534 58.578 58.100 -0.094 0.000 1.308 214 Y CB 0.519 38.926 38.460 -0.089 0.000 1.216 214 Y HN 0.334 nan 8.280 nan 0.000 0.518 215 H N 2.981 122.084 119.070 0.054 0.000 2.894 215 H HA 0.499 5.055 4.556 -0.000 0.000 0.368 215 H C -0.892 174.163 175.328 -0.455 0.000 1.181 215 H CA -0.921 54.950 56.048 -0.295 0.000 1.146 215 H CB 2.210 31.629 29.762 -0.571 0.000 1.839 215 H HN 0.470 nan 8.280 nan 0.000 0.557 216 I N 2.206 122.443 120.570 -0.556 0.000 2.336 216 I HA 0.185 4.355 4.170 -0.000 0.000 0.292 216 I C -0.904 174.860 176.117 -0.589 0.000 0.991 216 I CA -0.449 60.636 61.300 -0.357 0.000 1.227 216 I CB 0.657 38.610 38.000 -0.078 0.000 1.366 216 I HN 0.288 nan 8.210 nan 0.000 0.466 217 Y N 4.802 125.111 120.300 0.014 0.000 2.364 217 Y HA 0.754 5.304 4.550 -0.000 0.000 0.340 217 Y C 0.171 176.398 175.900 0.545 0.000 0.975 217 Y CA -0.742 57.404 58.100 0.078 0.000 1.089 217 Y CB 2.018 40.457 38.460 -0.035 0.000 1.192 217 Y HN 0.596 nan 8.280 nan 0.000 0.454 218 A N 4.020 127.326 122.820 0.810 0.000 2.572 218 A HA 0.839 5.159 4.320 -0.000 0.000 0.295 218 A C -1.546 176.397 177.584 0.599 0.000 1.072 218 A CA -0.847 51.617 52.037 0.711 0.000 0.691 218 A CB 2.063 21.330 19.000 0.446 0.000 1.291 218 A HN 0.790 nan 8.150 nan 0.000 0.404 219 M N 1.556 121.334 119.600 0.298 0.000 2.263 219 M HA 0.519 4.999 4.480 -0.000 0.000 0.295 219 M C -1.160 175.131 176.300 -0.014 0.000 1.028 219 M CA -0.180 55.112 55.300 -0.014 0.000 0.921 219 M CB 1.709 34.182 32.600 -0.213 0.000 1.601 219 M HN 0.844 nan 8.290 nan 0.000 0.440 220 E N 4.211 124.409 120.200 -0.004 0.000 2.109 220 E HA 0.232 4.582 4.350 -0.000 0.000 0.278 220 E C -2.026 174.670 176.600 0.159 0.000 0.954 220 E CA -0.517 55.995 56.400 0.188 0.000 0.779 220 E CB 0.984 30.907 29.700 0.372 0.000 1.093 220 E HN 0.605 nan 8.360 nan 0.000 0.401 221 W N 6.613 127.949 121.300 0.059 0.000 2.294 221 W HA 0.362 5.022 4.660 -0.000 0.000 0.314 221 W C -1.013 175.420 176.519 -0.144 0.000 1.044 221 W CA -0.901 56.419 57.345 -0.041 0.000 1.284 221 W CB 0.509 29.977 29.460 0.012 0.000 1.231 221 W HN 0.499 nan 8.180 nan 0.000 0.419 222 T N 2.975 117.413 114.554 -0.194 0.000 2.927 222 T HA 0.528 4.878 4.350 -0.000 0.000 0.286 222 T C -2.190 172.141 174.700 -0.614 0.000 1.040 222 T CA -2.023 59.596 62.100 -0.802 0.000 1.010 222 T CB 2.180 70.609 68.868 -0.731 0.000 1.177 222 T HN 0.120 nan 8.240 nan 0.000 0.546 223 P HA 0.037 nan 4.420 nan 0.000 0.223 223 P C 1.080 178.314 177.300 -0.111 0.000 1.144 223 P CA 0.913 63.736 63.100 -0.462 0.000 0.783 223 P CB -0.014 31.445 31.700 -0.401 0.000 0.771 224 T N -2.471 112.023 114.554 -0.101 0.000 3.034 224 T HA 0.454 4.804 4.350 -0.000 0.000 0.248 224 T C 0.669 175.385 174.700 0.027 0.000 1.040 224 T CA 0.703 62.804 62.100 0.002 0.000 1.107 224 T CB 0.182 69.073 68.868 0.040 0.000 0.932 224 T HN 0.057 nan 8.240 nan 0.000 0.474 225 A N 0.440 123.255 122.820 -0.009 0.000 2.586 225 A HA 0.712 5.032 4.320 -0.000 0.000 0.290 225 A C -2.148 175.388 177.584 -0.079 0.000 1.086 225 A CA -0.825 51.164 52.037 -0.079 0.000 0.665 225 A CB 0.639 19.501 19.000 -0.230 0.000 1.279 225 A HN 0.220 nan 8.150 nan 0.000 0.423 226 L N 0.971 122.096 121.223 -0.164 0.000 2.305 226 L HA 0.549 4.889 4.340 -0.000 0.000 0.284 226 L C -0.279 176.312 176.870 -0.464 0.000 1.013 226 L CA -0.389 54.269 54.840 -0.303 0.000 0.819 226 L CB 1.616 43.524 42.059 -0.250 0.000 1.227 226 L HN 0.637 nan 8.230 nan 0.000 0.417 227 K N 3.710 123.804 120.400 -0.510 0.000 2.376 227 K HA 0.592 4.912 4.320 -0.000 0.000 0.257 227 K C -1.398 174.870 176.600 -0.553 0.000 0.939 227 K CA -0.472 55.569 56.287 -0.410 0.000 0.809 227 K CB 2.090 34.516 32.500 -0.123 0.000 1.121 227 K HN 0.219 nan 8.250 nan 0.000 0.425 228 F N 2.316 122.141 119.950 -0.208 0.000 2.458 228 F HA 0.402 4.929 4.527 -0.000 0.000 0.336 228 F C -0.408 175.386 175.800 -0.011 0.000 1.114 228 F CA -0.704 57.304 58.000 0.013 0.000 0.987 228 F CB 0.978 39.912 39.000 -0.110 0.000 1.130 228 F HN 0.360 nan 8.300 nan 0.000 0.458 229 Y N 2.013 122.721 120.300 0.681 0.000 2.376 229 Y HA 0.388 4.938 4.550 -0.000 0.000 0.340 229 Y C -1.081 175.199 175.900 0.632 0.000 0.965 229 Y CA -1.218 57.229 58.100 0.579 0.000 1.078 229 Y CB 1.644 40.352 38.460 0.413 0.000 1.193 229 Y HN 0.509 nan 8.280 nan 0.000 0.452 230 Y N 3.686 124.262 120.300 0.461 0.000 2.328 230 Y HA 0.343 4.892 4.550 -0.000 0.000 0.337 230 Y C -0.146 175.683 175.900 -0.118 0.000 0.966 230 Y CA -1.352 56.767 58.100 0.032 0.000 1.136 230 Y CB 0.799 39.226 38.460 -0.055 0.000 1.170 230 Y HN 0.754 nan 8.280 nan 0.000 0.470 231 D N 5.335 125.264 120.400 -0.786 0.000 2.686 231 D HA -0.285 4.355 4.640 -0.000 0.000 0.235 231 D C -0.111 175.926 176.300 -0.439 0.000 1.160 231 D CA 1.648 54.989 54.000 -1.099 0.000 0.645 231 D CB -0.938 38.851 40.800 -1.685 0.000 1.039 231 D HN 0.825 nan 8.370 nan 0.000 0.423 232 N N -1.397 117.279 118.700 -0.040 0.000 2.878 232 N HA -0.247 4.493 4.740 -0.000 0.000 0.247 232 N C 0.057 175.737 175.510 0.283 0.000 1.021 232 N CA 1.533 54.675 53.050 0.152 0.000 0.873 232 N CB -0.889 37.675 38.487 0.129 0.000 1.128 232 N HN 0.778 nan 8.380 nan 0.000 0.571 233 E N 0.452 120.862 120.200 0.351 0.000 2.199 233 E HA 0.401 4.751 4.350 -0.000 0.000 0.269 233 E C -0.514 176.363 176.600 0.462 0.000 0.899 233 E CA -0.828 55.805 56.400 0.388 0.000 0.772 233 E CB 1.240 31.105 29.700 0.275 0.000 1.155 233 E HN 0.119 nan 8.360 nan 0.000 0.408 234 L N 4.959 126.389 121.223 0.345 0.000 2.540 234 L HA 0.077 4.417 4.340 -0.000 0.000 0.276 234 L C -0.362 176.601 176.870 0.154 0.000 1.212 234 L CA 0.972 55.817 54.840 0.009 0.000 0.893 234 L CB 0.321 42.349 42.059 -0.052 0.000 1.138 234 L HN 0.793 nan 8.230 nan 0.000 0.491 235 F N 4.134 124.059 119.950 -0.042 0.000 2.699 235 F HA 0.390 4.917 4.527 -0.000 0.000 0.295 235 F C 0.353 176.091 175.800 -0.104 0.000 1.052 235 F CA -0.100 57.907 58.000 0.011 0.000 1.239 235 F CB 0.299 39.403 39.000 0.175 0.000 1.018 235 F HN 0.492 nan 8.300 nan 0.000 0.627 236 K N 0.857 121.209 120.400 -0.080 0.000 2.562 236 K HA 0.554 4.874 4.320 -0.000 0.000 0.267 236 K C -2.247 174.338 176.600 -0.025 0.000 0.938 236 K CA -0.716 55.468 56.287 -0.171 0.000 0.840 236 K CB 2.456 34.791 32.500 -0.275 0.000 1.390 236 K HN -0.160 nan 8.250 nan 0.000 0.428 237 V N 5.453 125.296 119.914 -0.119 0.000 2.638 237 V HA 0.590 4.710 4.120 -0.000 0.000 0.306 237 V C -1.345 174.605 176.094 -0.240 0.000 1.052 237 V CA -0.670 61.497 62.300 -0.220 0.000 0.885 237 V CB 1.605 33.196 31.823 -0.387 0.000 0.999 237 V HN 0.706 nan 8.190 nan 0.000 0.424 238 I N 7.020 127.460 120.570 -0.217 0.000 2.418 238 I HA 0.427 4.597 4.170 -0.000 0.000 0.287 238 I C -1.256 174.685 176.117 -0.293 0.000 1.008 238 I CA -0.617 60.581 61.300 -0.171 0.000 1.104 238 I CB 1.739 39.760 38.000 0.035 0.000 1.264 238 I HN 0.535 nan 8.210 nan 0.000 0.438 239 Y N 4.181 124.417 120.300 -0.106 0.000 2.316 239 Y HA 0.623 5.173 4.550 -0.000 0.000 0.331 239 Y C 0.909 176.755 175.900 -0.091 0.000 1.083 239 Y CA -0.162 57.818 58.100 -0.199 0.000 1.206 239 Y CB 1.441 39.643 38.460 -0.430 0.000 1.195 239 Y HN 0.746 nan 8.280 nan 0.000 0.497 240 G N 1.638 110.500 108.800 0.105 0.000 2.674 240 G HA2 0.344 4.304 3.960 -0.000 0.000 0.686 240 G HA3 0.344 4.304 3.960 -0.000 0.000 0.686 240 G C -0.968 174.089 174.900 0.262 0.000 1.195 240 G CA -0.587 44.623 45.100 0.184 0.000 0.776 240 G HN 1.242 nan 8.290 nan 0.000 0.654 241 S N 1.227 117.056 115.700 0.214 0.000 2.552 241 S HA 0.852 5.322 4.470 -0.000 0.000 0.272 241 S C -3.240 171.190 174.600 -0.282 0.000 1.150 241 S CA -0.951 57.203 58.200 -0.077 0.000 0.849 241 S CB 2.459 65.775 63.200 0.192 0.000 1.113 241 S HN 0.666 nan 8.310 nan 0.000 0.458 242 P HA 0.240 nan 4.420 nan 0.000 0.269 242 P C -0.598 176.498 177.300 -0.339 0.000 1.209 242 P CA 0.049 62.653 63.100 -0.828 0.000 0.776 242 P CB 0.228 31.182 31.700 -1.243 0.000 0.876 243 D N 1.502 121.576 120.400 -0.544 0.000 2.891 243 D HA 0.148 4.788 4.640 -0.000 0.000 0.312 243 D C -0.674 175.519 176.300 -0.179 0.000 1.354 243 D CA -0.525 53.361 54.000 -0.190 0.000 0.838 243 D CB -0.606 40.225 40.800 0.052 0.000 1.117 243 D HN 0.380 nan 8.370 nan 0.000 0.473 244 Y N -2.753 117.538 120.300 -0.015 0.000 2.689 244 Y HA 0.513 5.062 4.550 -0.000 0.000 0.333 244 Y C -0.212 175.680 175.900 -0.014 0.000 1.208 244 Y CA -1.523 56.544 58.100 -0.056 0.000 1.055 244 Y CB 0.426 38.858 38.460 -0.046 0.000 1.304 244 Y HN -0.256 nan 8.280 nan 0.000 0.455 245 E N 1.837 122.133 120.200 0.160 0.000 2.398 245 E HA 0.366 4.716 4.350 -0.000 0.000 0.263 245 E C -0.999 175.691 176.600 0.150 0.000 1.046 245 E CA -0.024 56.422 56.400 0.077 0.000 0.908 245 E CB 0.795 30.466 29.700 -0.047 0.000 0.963 245 E HN 0.557 nan 8.360 nan 0.000 0.431 246 M N 0.845 120.515 119.600 0.116 0.000 2.518 246 M HA 0.416 4.896 4.480 -0.000 0.000 0.300 246 M C 0.062 176.311 176.300 -0.085 0.000 1.175 246 M CA -0.663 54.636 55.300 -0.001 0.000 0.890 246 M CB 2.391 34.948 32.600 -0.072 0.000 1.710 246 M HN 0.547 nan 8.290 nan 0.000 0.453 247 G N 0.518 109.191 108.800 -0.212 0.000 2.491 247 G HA2 0.736 4.696 3.960 -0.000 0.000 0.327 247 G HA3 0.736 4.696 3.960 -0.000 0.000 0.327 247 G C -1.141 173.834 174.900 0.125 0.000 1.189 247 G CA -0.337 44.692 45.100 -0.118 0.000 0.956 247 G HN 0.568 nan 8.290 nan 0.000 0.491 248 T N 0.443 115.217 114.554 0.368 0.000 2.829 248 T HA 0.574 4.924 4.350 -0.000 0.000 0.280 248 T C -0.290 174.658 174.700 0.414 0.000 0.999 248 T CA -0.046 62.297 62.100 0.405 0.000 0.983 248 T CB 1.137 70.344 68.868 0.565 0.000 0.968 248 T HN 0.311 nan 8.240 nan 0.000 0.446 249 I N 3.150 123.804 120.570 0.139 0.000 2.509 249 I HA 0.487 4.657 4.170 -0.000 0.000 0.293 249 I C -0.980 175.232 176.117 0.159 0.000 1.020 249 I CA -0.899 60.365 61.300 -0.060 0.000 1.088 249 I CB 1.952 39.474 38.000 -0.797 0.000 1.267 249 I HN 0.305 nan 8.210 nan 0.000 0.430 250 L N 7.038 128.356 121.223 0.159 0.000 2.349 250 L HA 0.546 4.886 4.340 -0.000 0.000 0.278 250 L C -0.772 176.184 176.870 0.143 0.000 0.996 250 L CA -0.427 54.559 54.840 0.244 0.000 0.825 250 L CB 1.458 43.505 42.059 -0.019 0.000 1.243 250 L HN 0.718 nan 8.230 nan 0.000 0.412 251 N N 4.377 123.245 118.700 0.279 0.000 3.020 251 N HA 0.581 5.321 4.740 -0.000 0.000 0.248 251 N C -1.559 173.876 175.510 -0.125 0.000 1.480 251 N CA -0.675 52.357 53.050 -0.030 0.000 0.874 251 N CB 2.303 40.541 38.487 -0.414 0.000 1.433 251 N HN 0.516 nan 8.380 nan 0.000 0.530 252 I N -0.583 119.773 120.570 -0.356 0.000 2.769 252 I HA 0.604 4.774 4.170 -0.000 0.000 0.298 252 I C -1.731 174.092 176.117 -0.490 0.000 1.128 252 I CA -0.705 60.383 61.300 -0.355 0.000 1.031 252 I CB 1.707 39.632 38.000 -0.125 0.000 1.235 252 I HN 0.579 nan 8.210 nan 0.000 0.423 253 Y N 3.640 123.672 120.300 -0.447 0.000 2.545 253 Y HA 0.691 5.241 4.550 -0.000 0.000 0.348 253 Y C 0.031 175.763 175.900 -0.281 0.000 1.002 253 Y CA -0.571 57.293 58.100 -0.394 0.000 1.039 253 Y CB 2.422 40.489 38.460 -0.656 0.000 1.271 253 Y HN 0.459 nan 8.280 nan 0.000 0.467 254 T N -0.015 114.587 114.554 0.080 0.000 2.816 254 T HA 0.373 4.723 4.350 -0.000 0.000 0.299 254 T C -1.335 173.443 174.700 0.129 0.000 1.230 254 T CA -0.485 61.647 62.100 0.055 0.000 1.007 254 T CB 0.821 69.765 68.868 0.126 0.000 1.289 254 T HN 0.719 nan 8.240 nan 0.000 0.508 255 D N -0.619 119.849 120.400 0.114 0.000 2.945 255 D HA -0.131 4.509 4.640 -0.000 0.000 0.225 255 D C 0.094 176.444 176.300 0.083 0.000 1.158 255 D CA 1.278 55.358 54.000 0.134 0.000 0.805 255 D CB -1.413 39.524 40.800 0.228 0.000 1.098 255 D HN 0.771 nan 8.370 nan 0.000 0.426 256 A N -0.341 122.485 122.820 0.009 0.000 3.200 256 A HA 0.789 5.109 4.320 -0.000 0.000 0.208 256 A C 1.799 179.306 177.584 -0.129 0.000 1.360 256 A CA 0.196 52.216 52.037 -0.028 0.000 0.892 256 A CB 0.082 19.053 19.000 -0.050 0.000 1.600 256 A HN 0.102 nan 8.150 nan 0.000 0.501 257 G N -0.375 108.310 108.800 -0.192 0.000 2.509 257 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.218 257 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.218 257 G C 1.194 175.899 174.900 -0.325 0.000 1.124 257 G CA 1.483 46.452 45.100 -0.218 0.000 0.776 257 G HN 1.125 nan 8.290 nan 0.000 0.547 258 S N -0.481 114.891 115.700 -0.547 0.000 2.650 258 S HA 0.479 4.948 4.470 -0.000 0.000 0.219 258 S C 0.986 175.256 174.600 -0.551 0.000 0.960 258 S CA 0.373 57.990 58.200 -0.971 0.000 0.925 258 S CB -0.106 62.132 63.200 -1.605 0.000 0.775 258 S HN 1.462 nan 8.310 nan 0.000 0.525 259 G N 0.206 108.828 108.800 -0.297 0.000 2.539 259 G HA2 0.380 4.340 3.960 -0.000 0.000 0.686 259 G HA3 0.380 4.340 3.960 -0.000 0.000 0.686 259 G C -0.375 174.455 174.900 -0.118 0.000 1.258 259 G CA -0.741 44.254 45.100 -0.175 0.000 0.846 259 G HN 1.011 nan 8.290 nan 0.000 0.647 260 A N 2.003 124.774 122.820 -0.082 0.000 2.407 260 A HA 0.628 4.948 4.320 -0.000 0.000 0.248 260 A C 1.057 178.592 177.584 -0.083 0.000 1.082 260 A CA 0.334 52.330 52.037 -0.068 0.000 0.785 260 A CB -0.088 18.838 19.000 -0.122 0.000 1.020 260 A HN 1.988 nan 8.150 nan 0.000 0.489 261 H N 1.801 120.878 119.070 0.011 0.000 2.972 261 H HA 0.059 4.615 4.556 -0.000 0.000 0.343 261 H C 0.170 175.472 175.328 -0.043 0.000 1.054 261 H CA 0.407 56.429 56.048 -0.043 0.000 1.412 261 H CB 0.280 30.038 29.762 -0.006 0.000 1.385 261 H HN 0.793 nan 8.280 nan 0.000 0.600 262 N N 2.281 120.953 118.700 -0.046 0.000 2.443 262 N HA -0.041 4.699 4.740 -0.000 0.000 0.294 262 N C -0.081 175.425 175.510 -0.007 0.000 1.289 262 N CA -0.498 52.522 53.050 -0.050 0.000 0.966 262 N CB 0.234 38.686 38.487 -0.058 0.000 1.122 262 N HN 0.592 nan 8.380 nan 0.000 0.569 263 D N -0.969 119.443 120.400 0.021 0.000 2.358 263 D HA 0.150 4.790 4.640 -0.000 0.000 0.224 263 D C -0.456 175.864 176.300 0.032 0.000 1.123 263 D CA 0.016 54.103 54.000 0.146 0.000 0.833 263 D CB 0.053 40.961 40.800 0.180 0.000 0.946 263 D HN 0.173 nan 8.370 nan 0.000 0.505 264 V N 1.269 121.045 119.914 -0.231 0.000 2.364 264 V HA 0.295 4.415 4.120 -0.000 0.000 0.272 264 V C -0.457 175.378 176.094 -0.433 0.000 1.036 264 V CA -0.544 61.630 62.300 -0.209 0.000 0.880 264 V CB 0.750 32.467 31.823 -0.176 0.000 0.991 264 V HN 0.026 nan 8.190 nan 0.000 0.460 265 W N 4.289 125.579 121.300 -0.017 0.000 2.882 265 W HA 0.668 5.328 4.660 -0.000 0.000 0.345 265 W C -2.132 174.352 176.519 -0.058 0.000 1.125 265 W CA -1.717 55.611 57.345 -0.028 0.000 1.167 265 W CB 0.948 30.395 29.460 -0.021 0.000 1.431 265 W HN 0.352 nan 8.180 nan 0.000 0.543 266 P HA 0.191 nan 4.420 nan 0.000 0.274 266 P C -0.937 176.426 177.300 0.104 0.000 1.256 266 P CA -0.579 62.714 63.100 0.321 0.000 0.795 266 P CB 0.569 32.372 31.700 0.171 0.000 1.038 267 K N 2.103 122.574 120.400 0.118 0.000 2.312 267 K HA 0.234 4.554 4.320 -0.000 0.000 0.287 267 K C 0.339 176.962 176.600 0.040 0.000 1.062 267 K CA 0.038 56.277 56.287 -0.081 0.000 0.934 267 K CB 0.160 32.671 32.500 0.019 0.000 1.027 267 K HN 0.652 nan 8.250 nan 0.000 0.478 268 E N 2.621 122.786 120.200 -0.058 0.000 2.392 268 E HA 0.563 4.913 4.350 -0.000 0.000 0.279 268 E C -0.880 175.796 176.600 0.127 0.000 0.964 268 E CA -1.118 55.342 56.400 0.101 0.000 0.777 268 E CB 1.637 31.394 29.700 0.095 0.000 1.249 268 E HN 0.469 nan 8.360 nan 0.000 0.449 269 W N 0.905 122.146 121.300 -0.099 0.000 3.040 269 W HA 0.840 5.500 4.660 -0.000 0.000 0.344 269 W C -1.922 174.525 176.519 -0.119 0.000 1.201 269 W CA -1.645 55.630 57.345 -0.116 0.000 1.119 269 W CB 0.761 30.172 29.460 -0.082 0.000 1.478 269 W HN 0.717 nan 8.180 nan 0.000 0.586 270 A N 1.913 124.615 122.820 -0.197 0.000 2.359 270 A HA 0.775 5.095 4.320 -0.000 0.000 0.303 270 A C -1.603 175.744 177.584 -0.395 0.000 1.066 270 A CA -0.763 51.089 52.037 -0.308 0.000 0.730 270 A CB 0.833 19.769 19.000 -0.106 0.000 1.211 270 A HN 0.516 nan 8.150 nan 0.000 0.439 271 I N 2.349 122.598 120.570 -0.537 0.000 2.382 271 I HA 0.247 4.417 4.170 -0.000 0.000 0.286 271 I C 0.693 176.736 176.117 -0.124 0.000 1.002 271 I CA -0.295 60.732 61.300 -0.455 0.000 1.135 271 I CB 1.893 39.400 38.000 -0.821 0.000 1.288 271 I HN 0.822 nan 8.210 nan 0.000 0.448 272 D N 5.468 125.866 120.400 -0.003 0.000 2.123 272 D HA -0.102 4.538 4.640 -0.000 0.000 0.200 272 D C -0.322 176.118 176.300 0.234 0.000 0.976 272 D CA 1.771 55.780 54.000 0.016 0.000 0.831 272 D CB 0.353 41.010 40.800 -0.240 0.000 0.974 272 D HN 0.451 nan 8.370 nan 0.000 0.469 273 Y N -2.250 118.162 120.300 0.187 0.000 2.677 273 Y HA 0.476 5.026 4.550 -0.000 0.000 0.334 273 Y C -1.357 174.596 175.900 0.089 0.000 1.196 273 Y CA -1.561 56.600 58.100 0.103 0.000 1.059 273 Y CB 0.669 39.108 38.460 -0.035 0.000 1.315 273 Y HN -0.148 nan 8.280 nan 0.000 0.455 274 M N 3.137 122.880 119.600 0.239 0.000 2.326 274 M HA 0.693 5.173 4.480 -0.000 0.000 0.306 274 M C -1.886 174.512 176.300 0.163 0.000 1.054 274 M CA -0.504 54.946 55.300 0.249 0.000 0.922 274 M CB 1.907 34.719 32.600 0.354 0.000 1.632 274 M HN 0.959 nan 8.290 nan 0.000 0.436 275 R N 2.962 123.545 120.500 0.138 0.000 2.673 275 R HA 0.805 5.145 4.340 -0.000 0.000 0.281 275 R C -1.710 174.441 176.300 -0.247 0.000 0.991 275 R CA -0.953 54.965 56.100 -0.302 0.000 0.896 275 R CB 2.812 32.620 30.300 -0.821 0.000 1.201 275 R HN 0.529 nan 8.270 nan 0.000 0.457 276 V N 2.111 121.788 119.914 -0.396 0.000 2.577 276 V HA 0.499 4.619 4.120 -0.000 0.000 0.303 276 V C -0.649 175.273 176.094 -0.287 0.000 1.042 276 V CA -0.892 61.242 62.300 -0.278 0.000 0.872 276 V CB 1.798 33.455 31.823 -0.277 0.000 0.998 276 V HN 0.609 nan 8.190 nan 0.000 0.423 277 W N 2.613 123.933 121.300 0.032 0.000 2.706 277 W HA 0.629 5.289 4.660 -0.000 0.000 0.346 277 W C -0.273 176.376 176.519 0.218 0.000 1.071 277 W CA -0.994 56.413 57.345 0.103 0.000 1.206 277 W CB 2.315 31.799 29.460 0.040 0.000 1.413 277 W HN 0.303 nan 8.180 nan 0.000 0.542 278 K N 2.352 123.032 120.400 0.468 0.000 2.259 278 K HA 0.380 4.700 4.320 -0.000 0.000 0.252 278 K C -2.411 174.272 176.600 0.138 0.000 0.936 278 K CA -1.952 54.506 56.287 0.285 0.000 0.810 278 K CB 2.020 34.599 32.500 0.131 0.000 1.143 278 K HN 0.028 nan 8.250 nan 0.000 0.427 279 P HA -0.033 nan 4.420 nan 0.000 0.271 279 P C 1.226 178.277 177.300 -0.415 0.000 1.216 279 P CA -0.196 62.457 63.100 -0.745 0.000 0.771 279 P CB 0.616 31.727 31.700 -0.982 0.000 0.864 280 V N 0.181 119.880 119.914 -0.359 0.000 2.392 280 V HA -0.158 3.962 4.120 -0.000 0.000 0.249 280 V C 1.104 177.087 176.094 -0.184 0.000 1.059 280 V CA 1.862 64.044 62.300 -0.196 0.000 1.051 280 V CB -1.192 30.545 31.823 -0.143 0.000 0.658 280 V HN 0.342 nan 8.190 nan 0.000 0.455 281 D N 0.805 121.065 120.400 -0.233 0.000 2.368 281 D HA 0.387 5.027 4.640 -0.000 0.000 0.218 281 D C 1.196 177.386 176.300 -0.184 0.000 1.112 281 D CA 1.087 54.983 54.000 -0.172 0.000 0.834 281 D CB 0.500 41.214 40.800 -0.143 0.000 0.953 281 D HN 0.807 nan 8.370 nan 0.000 0.505 282 G N 0.534 109.171 108.800 -0.271 0.000 2.855 282 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.352 282 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.352 282 G C -0.956 173.742 174.900 -0.336 0.000 1.415 282 G CA -0.785 44.145 45.100 -0.282 0.000 0.871 282 G HN 0.126 nan 8.290 nan 0.000 0.543 283 Y N 0.254 120.510 120.300 -0.074 0.000 2.419 283 Y HA 0.583 5.133 4.550 -0.000 0.000 0.328 283 Y C 1.187 177.037 175.900 -0.084 0.000 1.162 283 Y CA -0.475 57.570 58.100 -0.092 0.000 1.174 283 Y CB 1.498 39.853 38.460 -0.174 0.000 1.228 283 Y HN 0.565 nan 8.280 nan 0.000 0.473 284 K N 0.639 121.118 120.400 0.132 0.000 2.401 284 K HA 0.270 4.590 4.320 -0.000 0.000 0.278 284 K C 1.057 177.672 176.600 0.025 0.000 1.018 284 K CA 0.464 56.789 56.287 0.064 0.000 0.981 284 K CB 0.769 33.312 32.500 0.073 0.000 0.933 284 K HN 0.914 nan 8.250 nan 0.000 0.477 285 E N 0.537 120.748 120.200 0.019 0.000 2.274 285 E HA -0.019 4.331 4.350 -0.000 0.000 0.194 285 E C 1.037 177.650 176.600 0.021 0.000 0.996 285 E CA 1.323 57.726 56.400 0.005 0.000 0.840 285 E CB 0.195 29.911 29.700 0.026 0.000 0.772 285 E HN 0.499 nan 8.360 nan 0.000 0.491 290 N N 2.173 120.883 118.700 0.017 0.000 2.454 290 N HA 0.163 4.903 4.740 -0.000 0.000 0.254 290 N C -0.425 174.981 175.510 -0.175 0.000 1.228 290 N CA 0.581 53.559 53.050 -0.119 0.000 0.900 290 N CB 0.323 38.734 38.487 -0.128 0.000 1.089 290 N HN 0.131 nan 8.380 nan 0.000 0.449 291 N N 1.157 119.670 118.700 -0.312 0.000 2.335 291 N HA 0.436 5.176 4.740 -0.000 0.000 0.304 291 N C -1.170 174.109 175.510 -0.386 0.000 1.135 291 N CA -0.336 52.604 53.050 -0.183 0.000 0.817 291 N CB 1.196 39.644 38.487 -0.066 0.000 1.294 291 N HN 0.387 nan 8.380 nan 0.000 0.497 292 Y N -0.140 120.270 120.300 0.185 0.000 2.492 292 Y HA 0.461 5.011 4.550 -0.000 0.000 0.346 292 Y C 0.023 176.117 175.900 0.323 0.000 0.997 292 Y CA -0.863 57.375 58.100 0.230 0.000 1.025 292 Y CB 1.707 40.303 38.460 0.228 0.000 1.263 292 Y HN 0.149 nan 8.280 nan 0.000 0.454 293 L N 3.864 125.369 121.223 0.470 0.000 2.421 293 L HA 0.555 4.895 4.340 -0.000 0.000 0.263 293 L C -0.627 176.563 176.870 0.533 0.000 1.122 293 L CA -0.644 54.522 54.840 0.542 0.000 0.804 293 L CB 1.027 43.377 42.059 0.485 0.000 1.150 293 L HN 0.518 nan 8.230 nan 0.000 0.457 294 I N 2.346 123.214 120.570 0.497 0.000 2.439 294 I HA 0.405 4.575 4.170 -0.000 0.000 0.285 294 I C -0.401 175.875 176.117 0.266 0.000 1.021 294 I CA -0.415 61.033 61.300 0.247 0.000 1.091 294 I CB 1.769 39.656 38.000 -0.189 0.000 1.242 294 I HN 0.561 nan 8.210 nan 0.000 0.439 295 R N 5.329 125.922 120.500 0.155 0.000 2.514 295 R HA 0.348 4.688 4.340 -0.000 0.000 0.301 295 R C -0.485 175.840 176.300 0.041 0.000 0.962 295 R CA -0.645 55.328 56.100 -0.212 0.000 0.882 295 R CB 1.522 31.453 30.300 -0.615 0.000 1.143 295 R HN 0.632 nan 8.270 nan 0.000 0.452 296 N N 2.979 121.588 118.700 -0.152 0.000 2.520 296 N HA -0.021 4.719 4.740 -0.000 0.000 0.273 296 N C 0.743 175.991 175.510 -0.437 0.000 1.155 296 N CA 0.166 52.861 53.050 -0.591 0.000 0.967 296 N CB 1.111 39.190 38.487 -0.681 0.000 1.092 296 N HN 0.629 nan 8.380 nan 0.000 0.457 297 R N 2.475 122.642 120.500 -0.554 0.000 2.075 297 R HA -0.195 4.145 4.340 -0.000 0.000 0.232 297 R C 1.789 177.921 176.300 -0.281 0.000 1.126 297 R CA 1.663 57.439 56.100 -0.541 0.000 0.963 297 R CB -0.036 29.603 30.300 -1.102 0.000 0.858 297 R HN 0.639 nan 8.270 nan 0.000 0.435 298 Q N -0.076 119.620 119.800 -0.173 0.000 2.049 298 Q HA -0.095 4.245 4.340 -0.000 0.000 0.198 298 Q C 1.765 177.789 176.000 0.039 0.000 0.971 298 Q CA 2.485 58.331 55.803 0.072 0.000 0.833 298 Q CB -0.047 28.737 28.738 0.076 0.000 0.896 298 Q HN 0.465 nan 8.270 nan 0.000 0.434 299 T N -4.589 109.926 114.554 -0.065 0.000 3.037 299 T HA 0.303 4.653 4.350 -0.000 0.000 0.251 299 T C 1.420 176.109 174.700 -0.018 0.000 1.079 299 T CA 0.488 62.581 62.100 -0.011 0.000 1.067 299 T CB 0.094 68.921 68.868 -0.069 0.000 0.948 299 T HN 0.543 nan 8.240 nan 0.000 0.496 300 G N 1.902 110.649 108.800 -0.089 0.000 2.168 300 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.263 300 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.263 300 G C 0.063 174.897 174.900 -0.111 0.000 0.977 300 G CA 0.354 45.402 45.100 -0.087 0.000 0.659 300 G HN 0.620 nan 8.290 nan 0.000 0.533 301 K N -0.474 119.882 120.400 -0.075 0.000 2.090 301 K HA 0.717 5.037 4.320 -0.000 0.000 0.249 301 K C -0.145 176.470 176.600 0.026 0.000 0.995 301 K CA -0.687 55.667 56.287 0.112 0.000 0.914 301 K CB 0.701 33.387 32.500 0.310 0.000 1.057 301 K HN 0.078 nan 8.250 nan 0.000 0.462 302 F N 0.601 120.761 119.950 0.351 0.000 2.458 302 F HA 0.372 4.899 4.527 -0.000 0.000 0.330 302 F C 0.586 176.678 175.800 0.487 0.000 1.082 302 F CA -0.942 57.285 58.000 0.379 0.000 0.995 302 F CB 0.970 40.161 39.000 0.319 0.000 1.170 302 F HN 0.057 nan 8.300 nan 0.000 0.478 303 L N 3.834 125.405 121.223 0.580 0.000 2.380 303 L HA 0.297 4.637 4.340 -0.000 0.000 0.273 303 L C -0.813 176.530 176.870 0.790 0.000 1.138 303 L CA -0.455 54.674 54.840 0.482 0.000 0.832 303 L CB 0.213 42.275 42.059 0.006 0.000 1.124 303 L HN 0.681 nan 8.230 nan 0.000 0.454 304 Y N 1.315 121.896 120.300 0.469 0.000 2.638 304 Y HA 0.691 5.241 4.550 -0.000 0.000 0.335 304 Y C -1.158 174.843 175.900 0.170 0.000 1.155 304 Y CA -1.360 56.930 58.100 0.318 0.000 1.046 304 Y CB 1.239 39.803 38.460 0.173 0.000 1.303 304 Y HN 0.251 nan 8.280 nan 0.000 0.460 305 I N 2.478 123.081 120.570 0.055 0.000 2.362 305 I HA 0.289 4.458 4.170 -0.000 0.000 0.289 305 I C -0.418 175.701 176.117 0.003 0.000 0.994 305 I CA -0.615 60.594 61.300 -0.151 0.000 1.158 305 I CB 1.705 39.485 38.000 -0.367 0.000 1.315 305 I HN 0.713 nan 8.210 nan 0.000 0.451 306 E N 5.796 125.989 120.200 -0.012 0.000 2.301 306 E HA 0.198 4.548 4.350 -0.000 0.000 0.275 306 E C -0.426 176.197 176.600 0.038 0.000 1.030 306 E CA -0.581 55.876 56.400 0.094 0.000 0.852 306 E CB 1.078 30.838 29.700 0.100 0.000 1.060 306 E HN 0.484 nan 8.360 nan 0.000 0.401 307 E N 2.448 122.675 120.200 0.044 0.000 2.413 307 E HA -0.059 4.291 4.350 -0.000 0.000 0.263 307 E C -0.350 176.275 176.600 0.042 0.000 1.015 307 E CA 0.198 56.617 56.400 0.033 0.000 0.916 307 E CB 0.312 30.025 29.700 0.021 0.000 0.947 307 E HN 0.504 nan 8.360 nan 0.000 0.440 308 N N 2.285 121.013 118.700 0.047 0.000 2.721 308 N HA -0.222 4.518 4.740 -0.000 0.000 0.249 308 N C -1.143 174.395 175.510 0.048 0.000 1.072 308 N CA 0.710 53.787 53.050 0.044 0.000 0.710 308 N CB -0.939 37.564 38.487 0.027 0.000 0.993 308 N HN 0.416 nan 8.380 nan 0.000 0.547 309 N N 1.101 119.849 118.700 0.079 0.000 2.461 309 N HA 0.124 4.864 4.740 -0.000 0.000 0.284 309 N C 0.216 175.832 175.510 0.177 0.000 1.049 309 N CA -0.490 52.608 53.050 0.080 0.000 0.889 309 N CB 1.034 39.548 38.487 0.046 0.000 1.365 309 N HN 0.042 nan 8.380 nan 0.000 0.499 310 D N 1.717 122.165 120.400 0.079 0.000 2.363 310 D HA -0.005 4.635 4.640 -0.000 0.000 0.226 310 D C -0.075 176.255 176.300 0.050 0.000 1.020 310 D CA 0.915 54.913 54.000 -0.003 0.000 0.892 310 D CB 0.395 41.155 40.800 -0.066 0.000 0.900 310 D HN 0.290 nan 8.370 nan 0.000 0.531 311 K N 0.076 120.550 120.400 0.123 0.000 2.132 311 K HA 0.477 4.797 4.320 -0.000 0.000 0.241 311 K C -0.440 176.279 176.600 0.200 0.000 1.000 311 K CA -1.025 55.334 56.287 0.119 0.000 0.911 311 K CB 2.399 34.875 32.500 -0.040 0.000 1.093 311 K HN -0.157 nan 8.250 nan 0.000 0.460 312 V N 1.719 121.728 119.914 0.158 0.000 2.407 312 V HA 0.132 4.252 4.120 -0.000 0.000 0.278 312 V C 0.139 176.197 176.094 -0.061 0.000 1.037 312 V CA -0.446 61.888 62.300 0.056 0.000 0.900 312 V CB 1.329 33.217 31.823 0.108 0.000 0.983 312 V HN 0.691 nan 8.190 nan 0.000 0.459 313 S N 3.838 119.372 115.700 -0.277 0.000 2.652 313 S HA 0.713 5.183 4.470 -0.000 0.000 0.270 313 S C -0.720 173.710 174.600 -0.283 0.000 1.243 313 S CA -0.380 57.535 58.200 -0.475 0.000 0.999 313 S CB 0.972 63.568 63.200 -1.006 0.000 0.973 313 S HN 0.731 nan 8.310 nan 0.000 0.544 314 Y N -1.706 118.562 120.300 -0.054 0.000 2.545 314 Y HA 0.920 5.470 4.550 -0.000 0.000 0.348 314 Y C -0.038 176.093 175.900 0.384 0.000 1.002 314 Y CA -0.968 57.260 58.100 0.215 0.000 1.039 314 Y CB 1.089 39.697 38.460 0.246 0.000 1.271 314 Y HN 0.868 nan 8.280 nan 0.000 0.467 315 G N 0.728 109.990 108.800 0.770 0.000 2.340 315 G HA2 0.288 4.248 3.960 -0.000 0.000 0.299 315 G HA3 0.288 4.248 3.960 -0.000 0.000 0.299 315 G C -1.957 173.232 174.900 0.481 0.000 1.291 315 G CA -1.113 44.333 45.100 0.577 0.000 0.841 315 G HN 0.594 nan 8.290 nan 0.000 0.500 316 D N -0.007 120.588 120.400 0.326 0.000 2.423 316 D HA 0.309 4.949 4.640 -0.000 0.000 0.238 316 D C 0.996 177.393 176.300 0.161 0.000 1.142 316 D CA 0.044 54.207 54.000 0.272 0.000 0.884 316 D CB 1.193 42.095 40.800 0.169 0.000 1.199 316 D HN 0.221 nan 8.370 nan 0.000 0.438 317 I N 1.373 122.003 120.570 0.101 0.000 2.618 317 I HA 0.146 4.316 4.170 -0.000 0.000 0.284 317 I C 1.103 177.170 176.117 -0.084 0.000 1.146 317 I CA -0.110 61.123 61.300 -0.111 0.000 1.425 317 I CB -0.168 37.639 38.000 -0.322 0.000 1.383 317 I HN 0.546 nan 8.210 nan 0.000 0.562 318 T N 2.657 117.135 114.554 -0.126 0.000 2.901 318 T HA 0.604 4.954 4.350 -0.000 0.000 0.293 318 T C 0.892 175.527 174.700 -0.109 0.000 1.084 318 T CA -0.849 61.192 62.100 -0.098 0.000 1.008 318 T CB 1.382 70.193 68.868 -0.095 0.000 1.170 318 T HN 0.325 nan 8.240 nan 0.000 0.509 319 L N 0.382 121.558 121.223 -0.079 0.000 2.131 319 L HA -0.065 4.275 4.340 -0.000 0.000 0.210 319 L C 3.104 179.925 176.870 -0.083 0.000 1.092 319 L CA 1.385 56.181 54.840 -0.074 0.000 0.759 319 L CB -0.604 41.424 42.059 -0.052 0.000 0.903 319 L HN 0.790 nan 8.230 nan 0.000 0.435 320 K N 1.234 121.582 120.400 -0.087 0.000 2.097 320 K HA -0.134 4.186 4.320 -0.000 0.000 0.205 320 K C 1.566 178.092 176.600 -0.123 0.000 1.050 320 K CA 1.691 57.925 56.287 -0.088 0.000 0.938 320 K CB -0.573 31.882 32.500 -0.074 0.000 0.718 320 K HN 0.729 nan 8.250 nan 0.000 0.442 321 N N -0.383 118.199 118.700 -0.196 0.000 2.236 321 N HA 0.016 4.756 4.740 -0.000 0.000 0.196 321 N C 1.532 176.923 175.510 -0.197 0.000 1.114 321 N CA 0.825 53.707 53.050 -0.280 0.000 0.859 321 N CB 0.029 38.099 38.487 -0.695 0.000 0.982 321 N HN 0.626 nan 8.380 nan 0.000 0.493 322 E N 0.967 121.075 120.200 -0.153 0.000 2.085 322 E HA -0.277 4.073 4.350 -0.000 0.000 0.194 322 E C 1.984 178.524 176.600 -0.101 0.000 0.994 322 E CA 2.229 58.554 56.400 -0.125 0.000 0.801 322 E CB -0.029 29.605 29.700 -0.110 0.000 0.743 322 E HN 0.539 nan 8.360 nan 0.000 0.453 323 K N 1.115 121.456 120.400 -0.098 0.000 2.097 323 K HA -0.122 4.198 4.320 -0.000 0.000 0.206 323 K C 1.577 178.098 176.600 -0.132 0.000 1.049 323 K CA 1.662 57.889 56.287 -0.101 0.000 0.933 323 K CB -0.925 31.522 32.500 -0.089 0.000 0.717 323 K HN 0.224 nan 8.250 nan 0.000 0.442 324 N N 0.059 118.690 118.700 -0.115 0.000 2.515 324 N HA 0.055 4.795 4.740 -0.000 0.000 0.185 324 N C 1.417 176.849 175.510 -0.131 0.000 1.109 324 N CA 0.939 53.913 53.050 -0.128 0.000 0.903 324 N CB 0.419 38.900 38.487 -0.010 0.000 0.969 324 N HN 0.494 nan 8.380 nan 0.000 0.450 325 A N 0.473 123.259 122.820 -0.057 0.000 2.387 325 A HA 0.129 4.449 4.320 -0.000 0.000 0.234 325 A C 0.525 178.144 177.584 0.058 0.000 1.253 325 A CA -0.004 52.110 52.037 0.130 0.000 0.894 325 A CB 0.205 19.302 19.000 0.161 0.000 0.963 325 A HN 0.004 nan 8.150 nan 0.000 0.508 326 K N -0.232 120.032 120.400 -0.226 0.000 2.185 326 K HA 0.468 4.788 4.320 -0.000 0.000 0.269 326 K C -1.630 174.741 176.600 -0.380 0.000 0.987 326 K CA -0.280 55.932 56.287 -0.125 0.000 0.865 326 K CB 1.214 33.663 32.500 -0.085 0.000 1.090 326 K HN 0.402 nan 8.250 nan 0.000 0.450 327 W N 0.224 121.584 121.300 0.099 0.000 2.864 327 W HA 0.399 5.059 4.660 -0.000 0.000 0.343 327 W C -0.262 176.357 176.519 0.167 0.000 1.109 327 W CA -0.550 56.850 57.345 0.093 0.000 1.192 327 W CB 1.931 31.429 29.460 0.062 0.000 1.426 327 W HN 0.335 nan 8.180 nan 0.000 0.529 328 S N 0.842 116.745 115.700 0.340 0.000 2.607 328 S HA 0.639 5.109 4.470 -0.000 0.000 0.303 328 S C -0.776 173.941 174.600 0.194 0.000 1.086 328 S CA -1.042 57.322 58.200 0.273 0.000 0.995 328 S CB 1.559 64.844 63.200 0.141 0.000 1.084 328 S HN 0.277 nan 8.310 nan 0.000 0.507 329 K N 1.443 121.911 120.400 0.115 0.000 2.207 329 K HA 0.601 4.921 4.320 -0.000 0.000 0.255 329 K C -0.746 175.661 176.600 -0.323 0.000 0.941 329 K CA -0.658 55.524 56.287 -0.176 0.000 0.825 329 K CB 1.607 33.913 32.500 -0.324 0.000 1.119 329 K HN 0.528 nan 8.250 nan 0.000 0.430 330 E N 1.120 121.029 120.200 -0.485 0.000 2.343 330 E HA 0.356 4.706 4.350 -0.000 0.000 0.270 330 E C -1.440 174.753 176.600 -0.678 0.000 0.895 330 E CA -0.867 55.276 56.400 -0.428 0.000 0.767 330 E CB 1.768 31.416 29.700 -0.085 0.000 1.248 330 E HN 0.356 nan 8.360 nan 0.000 0.440 331 Y N -0.493 119.792 120.300 -0.025 0.000 2.446 331 Y HA 0.786 5.336 4.550 -0.000 0.000 0.345 331 Y C 0.474 176.379 175.900 0.009 0.000 0.984 331 Y CA -0.812 57.267 58.100 -0.034 0.000 1.058 331 Y CB 1.857 40.275 38.460 -0.069 0.000 1.220 331 Y HN 0.551 nan 8.280 nan 0.000 0.455 332 R N 0.640 121.242 120.500 0.171 0.000 2.548 332 R HA 0.512 4.852 4.340 -0.000 0.000 0.280 332 R C -0.582 175.819 176.300 0.168 0.000 1.061 332 R CA -0.738 55.436 56.100 0.123 0.000 0.915 332 R CB 0.391 30.718 30.300 0.046 0.000 1.210 332 R HN 0.757 nan 8.270 nan 0.000 0.442 333 D N 0.985 121.467 120.400 0.137 0.000 2.955 333 D HA -0.213 4.427 4.640 -0.000 0.000 0.226 333 D C 1.194 177.562 176.300 0.114 0.000 1.178 333 D CA 3.187 57.272 54.000 0.142 0.000 0.808 333 D CB -1.122 39.776 40.800 0.164 0.000 1.099 333 D HN 2.141 nan 8.370 nan 0.000 0.421 334 G N -1.826 107.025 108.800 0.085 0.000 2.179 334 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.260 334 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.260 334 G C 0.178 175.049 174.900 -0.049 0.000 0.977 334 G CA 0.520 45.616 45.100 -0.008 0.000 0.641 334 G HN 0.461 nan 8.290 nan 0.000 0.533 335 Y N 0.798 121.152 120.300 0.090 0.000 2.354 335 Y HA 0.618 5.168 4.550 -0.000 0.000 0.322 335 Y C 1.163 177.153 175.900 0.151 0.000 1.253 335 Y CA -0.013 58.143 58.100 0.094 0.000 1.272 335 Y CB 1.339 39.768 38.460 -0.052 0.000 1.255 335 Y HN 0.023 nan 8.280 nan 0.000 0.500 336 T N 3.527 118.280 114.554 0.331 0.000 2.837 336 T HA 0.516 4.866 4.350 -0.000 0.000 0.285 336 T C -0.741 174.031 174.700 0.120 0.000 0.984 336 T CA -0.582 61.598 62.100 0.134 0.000 1.049 336 T CB 0.307 69.299 68.868 0.207 0.000 0.947 336 T HN 0.216 nan 8.240 nan 0.000 0.472 337 L N 3.314 124.488 121.223 -0.082 0.000 2.325 337 L HA 0.556 4.896 4.340 -0.000 0.000 0.278 337 L C -0.410 176.448 176.870 -0.021 0.000 1.023 337 L CA -0.458 54.361 54.840 -0.036 0.000 0.811 337 L CB 1.089 42.964 42.059 -0.308 0.000 1.249 337 L HN 0.444 nan 8.230 nan 0.000 0.431 338 L N 3.472 124.731 121.223 0.061 0.000 2.298 338 L HA 0.525 4.865 4.340 -0.000 0.000 0.284 338 L C -0.175 176.883 176.870 0.313 0.000 1.013 338 L CA -0.406 54.441 54.840 0.012 0.000 0.824 338 L CB 1.282 43.107 42.059 -0.390 0.000 1.221 338 L HN 0.537 nan 8.230 nan 0.000 0.418 339 K N 3.789 124.401 120.400 0.353 0.000 2.323 339 K HA 0.252 4.572 4.320 -0.000 0.000 0.259 339 K C -0.577 176.145 176.600 0.203 0.000 0.947 339 K CA -0.650 55.796 56.287 0.265 0.000 0.819 339 K CB 1.361 33.934 32.500 0.121 0.000 1.109 339 K HN 0.537 nan 8.250 nan 0.000 0.429 340 N N 3.764 122.433 118.700 -0.051 0.000 2.475 340 N HA -0.022 4.718 4.740 -0.000 0.000 0.267 340 N C 0.097 175.383 175.510 -0.374 0.000 1.169 340 N CA -0.042 52.641 53.050 -0.613 0.000 0.947 340 N CB 0.790 38.833 38.487 -0.739 0.000 1.061 340 N HN 0.596 nan 8.380 nan 0.000 0.466 341 N N 2.790 121.265 118.700 -0.376 0.000 2.142 341 N HA -0.184 4.556 4.740 -0.000 0.000 0.186 341 N C 1.246 176.634 175.510 -0.204 0.000 1.023 341 N CA 1.082 54.001 53.050 -0.219 0.000 0.852 341 N CB -0.101 38.285 38.487 -0.170 0.000 0.998 341 N HN 0.693 nan 8.380 nan 0.000 0.424 342 E N 0.084 120.137 120.200 -0.245 0.000 2.072 342 E HA -0.076 4.274 4.350 -0.000 0.000 0.190 342 E C 1.766 178.270 176.600 -0.159 0.000 0.982 342 E CA 1.685 57.977 56.400 -0.181 0.000 0.803 342 E CB -0.386 29.209 29.700 -0.176 0.000 0.755 342 E HN 0.466 nan 8.360 nan 0.000 0.453 343 T N -3.859 110.581 114.554 -0.191 0.000 3.051 343 T HA 0.226 4.576 4.350 -0.000 0.000 0.255 343 T C 1.591 176.205 174.700 -0.143 0.000 1.085 343 T CA 0.627 62.642 62.100 -0.142 0.000 1.109 343 T CB -0.045 68.747 68.868 -0.127 0.000 0.921 343 T HN 0.372 nan 8.240 nan 0.000 0.488 344 G N 1.330 110.020 108.800 -0.183 0.000 2.153 344 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.252 344 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.252 344 G C -0.282 174.440 174.900 -0.297 0.000 0.994 344 G CA 0.276 45.247 45.100 -0.215 0.000 0.698 344 G HN 0.686 nan 8.290 nan 0.000 0.521 345 E N -0.884 119.187 120.200 -0.216 0.000 2.242 345 E HA 0.568 4.918 4.350 -0.000 0.000 0.275 345 E C -0.399 176.137 176.600 -0.107 0.000 1.002 345 E CA -0.785 55.519 56.400 -0.160 0.000 0.841 345 E CB 0.942 30.669 29.700 0.044 0.000 1.109 345 E HN 0.399 nan 8.360 nan 0.000 0.394 346 Y N 1.149 121.508 120.300 0.098 0.000 2.323 346 Y HA 0.229 4.779 4.550 -0.000 0.000 0.331 346 Y C 0.301 176.323 175.900 0.204 0.000 1.092 346 Y CA -1.045 57.135 58.100 0.135 0.000 1.150 346 Y CB 0.850 39.361 38.460 0.085 0.000 1.200 346 Y HN 0.199 nan 8.280 nan 0.000 0.472 347 L N 4.271 125.738 121.223 0.407 0.000 2.410 347 L HA 0.146 4.486 4.340 -0.000 0.000 0.273 347 L C -0.432 176.735 176.870 0.495 0.000 1.144 347 L CA 0.193 55.236 54.840 0.338 0.000 0.863 347 L CB 0.128 42.217 42.059 0.050 0.000 1.140 347 L HN 0.832 nan 8.230 nan 0.000 0.463 348 N N 2.786 121.747 118.700 0.436 0.000 2.825 348 N HA 0.514 5.254 4.740 -0.000 0.000 0.253 348 N C -0.401 175.293 175.510 0.307 0.000 1.426 348 N CA -0.947 52.328 53.050 0.375 0.000 0.851 348 N CB 1.501 40.170 38.487 0.303 0.000 1.470 348 N HN 0.535 nan 8.380 nan 0.000 0.517 349 I N -4.115 116.558 120.570 0.171 0.000 3.491 349 I HA 0.495 4.665 4.170 -0.000 0.000 0.332 349 I C 0.779 176.997 176.117 0.169 0.000 1.565 349 I CA -0.366 60.994 61.300 0.100 0.000 1.050 349 I CB 0.720 38.553 38.000 -0.279 0.000 1.348 349 I HN 0.580 nan 8.210 nan 0.000 0.506 350 E N 2.329 122.605 120.200 0.127 0.000 2.097 350 E HA -0.219 4.131 4.350 -0.000 0.000 0.196 350 E C 1.479 178.134 176.600 0.093 0.000 1.000 350 E CA 2.029 58.407 56.400 -0.036 0.000 0.804 350 E CB 0.023 29.632 29.700 -0.153 0.000 0.740 350 E HN 0.587 nan 8.360 nan 0.000 0.454 351 N N 0.350 119.131 118.700 0.136 0.000 2.398 351 N HA -0.022 4.718 4.740 -0.000 0.000 0.188 351 N C -0.494 175.127 175.510 0.185 0.000 1.122 351 N CA 0.370 53.502 53.050 0.138 0.000 0.866 351 N CB 0.303 38.860 38.487 0.117 0.000 0.970 351 N HN 0.245 nan 8.380 nan 0.000 0.462 352 Q N -0.133 119.811 119.800 0.240 0.000 2.447 352 Q HA -0.155 4.185 4.340 -0.000 0.000 0.348 352 Q C 0.380 176.563 176.000 0.305 0.000 1.421 352 Q CA 0.808 56.784 55.803 0.289 0.000 0.978 352 Q CB -1.913 26.923 28.738 0.163 0.000 1.191 352 Q HN 0.463 nan 8.270 nan 0.000 0.371 353 T N -4.532 110.233 114.554 0.351 0.000 3.086 353 T HA 0.373 4.723 4.350 -0.000 0.000 0.250 353 T C 1.404 176.190 174.700 0.143 0.000 1.074 353 T CA 0.728 62.983 62.100 0.259 0.000 0.988 353 T CB 0.813 69.859 68.868 0.297 0.000 0.988 353 T HN 0.982 nan 8.240 nan 0.000 0.530 354 G N 0.380 109.141 108.800 -0.066 0.000 2.199 354 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.254 354 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.254 354 G C -0.201 174.123 174.900 -0.960 0.000 0.982 354 G CA 0.153 44.778 45.100 -0.791 0.000 0.632 354 G HN 0.632 nan 8.290 nan 0.000 0.529 355 Y N 0.301 120.591 120.300 -0.016 0.000 2.485 355 Y HA 0.672 5.222 4.550 -0.000 0.000 0.345 355 Y C 0.766 176.857 175.900 0.320 0.000 0.998 355 Y CA -1.543 56.617 58.100 0.100 0.000 1.059 355 Y CB 1.128 39.630 38.460 0.070 0.000 1.234 355 Y HN -0.001 nan 8.280 nan 0.000 0.461 356 I N 2.735 123.557 120.570 0.420 0.000 2.618 356 I HA 0.026 4.196 4.170 -0.000 0.000 0.284 356 I C 0.277 176.582 176.117 0.313 0.000 1.146 356 I CA 0.031 61.545 61.300 0.357 0.000 1.425 356 I CB 0.050 38.162 38.000 0.187 0.000 1.383 356 I HN 0.718 nan 8.210 nan 0.000 0.562 357 E N 5.239 125.613 120.200 0.290 0.000 2.232 357 E HA 0.471 4.821 4.350 -0.000 0.000 0.265 357 E C -0.953 175.790 176.600 0.238 0.000 1.001 357 E CA -0.654 55.863 56.400 0.196 0.000 0.870 357 E CB 1.455 31.252 29.700 0.162 0.000 1.175 357 E HN 0.661 nan 8.360 nan 0.000 0.407 358 H N -1.486 117.677 119.070 0.154 0.000 2.782 358 H HA 0.759 5.315 4.556 -0.000 0.000 0.347 358 H C -0.488 174.897 175.328 0.096 0.000 1.038 358 H CA -1.046 55.087 56.048 0.141 0.000 1.255 358 H CB 1.752 31.591 29.762 0.129 0.000 1.623 358 H HN 0.619 nan 8.280 nan 0.000 0.525 359 G N 1.345 110.234 108.800 0.148 0.000 2.646 359 G HA2 0.314 4.274 3.960 -0.000 0.000 0.291 359 G HA3 0.314 4.274 3.960 -0.000 0.000 0.291 359 G C -1.244 173.658 174.900 0.005 0.000 1.445 359 G CA -1.387 43.745 45.100 0.053 0.000 0.814 359 G HN 0.522 nan 8.290 nan 0.000 0.495 360 K N 1.193 121.557 120.400 -0.060 0.000 2.278 360 K HA 0.311 4.630 4.320 -0.000 0.000 0.237 360 K C 0.668 177.180 176.600 -0.146 0.000 1.229 360 K CA -0.230 55.982 56.287 -0.125 0.000 1.155 360 K CB 0.250 32.675 32.500 -0.125 0.000 1.590 360 K HN 0.480 nan 8.250 nan 0.000 0.290 361 V N -0.817 119.016 119.914 -0.135 0.000 2.863 361 V HA 0.439 4.559 4.120 -0.000 0.000 0.307 361 V C -2.401 173.423 176.094 -0.451 0.000 1.061 361 V CA -2.696 59.318 62.300 -0.476 0.000 1.024 361 V CB 0.760 32.253 31.823 -0.549 0.000 1.049 361 V HN 0.275 nan 8.190 nan 0.000 0.471 362 P HA 0.153 nan 4.420 nan 0.000 0.265 362 P C 0.703 177.777 177.300 -0.376 0.000 1.193 362 P CA -0.022 62.734 63.100 -0.573 0.000 0.765 362 P CB 0.455 31.700 31.700 -0.759 0.000 0.823 363 K N 0.406 120.696 120.400 -0.184 0.000 2.280 363 K HA -0.087 4.233 4.320 -0.000 0.000 0.202 363 K C 1.791 178.325 176.600 -0.110 0.000 1.047 363 K CA 1.882 58.031 56.287 -0.230 0.000 0.942 363 K CB -1.585 30.820 32.500 -0.159 0.000 0.739 363 K HN 0.779 nan 8.250 nan 0.000 0.457 364 T N -3.214 111.322 114.554 -0.031 0.000 3.118 364 T HA -0.032 4.318 4.350 -0.000 0.000 0.260 364 T C 0.437 175.285 174.700 0.247 0.000 1.139 364 T CA -0.236 61.924 62.100 0.100 0.000 1.085 364 T CB -0.375 68.550 68.868 0.095 0.000 0.934 364 T HN 0.288 nan 8.240 nan 0.000 0.518 365 W N 1.458 122.707 121.300 -0.085 0.000 2.368 365 W HA 0.366 5.026 4.660 -0.000 0.000 0.316 365 W C 0.251 176.718 176.519 -0.086 0.000 1.375 365 W CA -2.320 54.929 57.345 -0.160 0.000 1.261 365 W CB -0.294 29.039 29.460 -0.211 0.000 1.298 365 W HN 0.230 nan 8.180 nan 0.000 0.539 366 W N 1.054 122.199 121.300 -0.258 0.000 2.421 366 W HA -0.188 4.472 4.660 -0.000 0.000 0.270 366 W C 2.456 178.784 176.519 -0.319 0.000 1.233 366 W CA 1.594 58.754 57.345 -0.308 0.000 1.226 366 W CB -1.544 27.760 29.460 -0.260 0.000 1.121 366 W HN 0.387 nan 8.180 nan 0.000 0.579 367 S N -0.298 115.313 115.700 -0.149 0.000 2.474 367 S HA 0.047 4.517 4.470 -0.000 0.000 0.235 367 S C 1.659 176.136 174.600 -0.206 0.000 0.997 367 S CA 1.009 59.135 58.200 -0.124 0.000 0.949 367 S CB -0.336 62.747 63.200 -0.195 0.000 0.766 367 S HN 0.070 nan 8.310 nan 0.000 0.517 368 A N 0.051 122.794 122.820 -0.128 0.000 2.430 368 A HA 0.415 4.735 4.320 -0.000 0.000 0.243 368 A C 0.525 177.952 177.584 -0.261 0.000 1.254 368 A CA -0.503 51.485 52.037 -0.081 0.000 0.914 368 A CB 0.111 19.126 19.000 0.025 0.000 0.998 368 A HN 0.599 nan 8.150 nan 0.000 0.515 369 Q N -1.041 118.454 119.800 -0.509 0.000 2.309 369 Q HA 0.516 4.856 4.340 -0.000 0.000 0.264 369 Q C -1.809 173.834 176.000 -0.595 0.000 1.008 369 Q CA -0.398 55.159 55.803 -0.409 0.000 0.853 369 Q CB 1.735 30.233 28.738 -0.400 0.000 1.314 369 Q HN 0.559 nan 8.270 nan 0.000 0.448 370 W N 0.351 121.713 121.300 0.103 0.000 2.883 370 W HA 0.396 5.056 4.660 -0.000 0.000 0.335 370 W C -0.494 176.228 176.519 0.339 0.000 1.083 370 W CA -0.583 56.883 57.345 0.202 0.000 1.233 370 W CB 1.836 31.400 29.460 0.173 0.000 1.412 370 W HN 0.375 nan 8.180 nan 0.000 0.490 371 S N 1.775 117.790 115.700 0.525 0.000 2.523 371 S HA 0.223 4.693 4.470 -0.000 0.000 0.275 371 S C -0.292 174.469 174.600 0.269 0.000 1.281 371 S CA -0.669 57.722 58.200 0.318 0.000 1.050 371 S CB 0.636 63.954 63.200 0.196 0.000 0.937 371 S HN 0.377 nan 8.310 nan 0.000 0.492 372 E N 1.885 122.194 120.200 0.181 0.000 2.167 372 E HA 0.359 4.709 4.350 -0.000 0.000 0.284 372 E C -1.173 175.390 176.600 -0.062 0.000 1.016 372 E CA -0.391 56.022 56.400 0.021 0.000 0.817 372 E CB 1.047 30.834 29.700 0.146 0.000 1.080 372 E HN 0.281 nan 8.360 nan 0.000 0.397 373 V N 6.200 126.033 119.914 -0.134 0.000 2.349 373 V HA 0.254 4.374 4.120 -0.000 0.000 0.284 373 V C -2.318 173.697 176.094 -0.133 0.000 1.014 373 V CA -2.167 60.057 62.300 -0.127 0.000 0.826 373 V CB 1.147 32.916 31.823 -0.091 0.000 1.009 373 V HN 0.585 nan 8.190 nan 0.000 0.431 374 P HA 0.214 nan 4.420 nan 0.000 0.268 374 P C -0.735 176.529 177.300 -0.059 0.000 1.204 374 P CA 0.177 63.226 63.100 -0.085 0.000 0.768 374 P CB 1.172 32.821 31.700 -0.085 0.000 0.842 375 V N 3.008 122.927 119.914 0.009 0.000 2.653 375 V HA 0.318 4.438 4.120 -0.000 0.000 0.298 375 V C -0.426 175.734 176.094 0.110 0.000 1.097 375 V CA -0.440 61.887 62.300 0.045 0.000 0.908 375 V CB 1.290 33.130 31.823 0.028 0.000 1.024 375 V HN 0.552 nan 8.190 nan 0.000 0.435 376 D N 4.638 125.117 120.400 0.131 0.000 2.837 376 D HA -0.130 4.510 4.640 -0.000 0.000 0.230 376 D C 1.154 177.571 176.300 0.195 0.000 1.152 376 D CA 2.468 56.564 54.000 0.160 0.000 0.736 376 D CB -1.150 39.729 40.800 0.132 0.000 1.084 376 D HN 2.124 nan 8.370 nan 0.000 0.429 377 G N -2.643 106.227 108.800 0.116 0.000 2.175 377 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.244 377 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.244 377 G C 0.233 174.971 174.900 -0.270 0.000 0.982 377 G CA 0.461 45.535 45.100 -0.044 0.000 0.641 377 G HN 0.506 nan 8.290 nan 0.000 0.527 378 Y N -0.247 120.022 120.300 -0.051 0.000 2.805 378 Y HA 0.744 5.294 4.550 -0.000 0.000 0.321 378 Y C 0.645 176.502 175.900 -0.071 0.000 1.203 378 Y CA -0.452 57.605 58.100 -0.071 0.000 1.165 378 Y CB 1.641 40.011 38.460 -0.151 0.000 1.371 378 Y HN 0.044 nan 8.280 nan 0.000 0.564 379 T N 1.607 116.222 114.554 0.102 0.000 2.881 379 T HA 0.507 4.857 4.350 -0.000 0.000 0.290 379 T C -0.786 173.843 174.700 -0.119 0.000 1.000 379 T CA -0.970 61.066 62.100 -0.106 0.000 0.978 379 T CB 1.042 69.760 68.868 -0.249 0.000 0.997 379 T HN 0.346 nan 8.240 nan 0.000 0.443 380 R N 1.525 121.922 120.500 -0.173 0.000 2.598 380 R HA 0.634 4.974 4.340 -0.000 0.000 0.279 380 R C -1.086 175.033 176.300 -0.302 0.000 0.984 380 R CA -0.707 55.353 56.100 -0.067 0.000 0.999 380 R CB 1.311 31.635 30.300 0.041 0.000 1.114 380 R HN 0.481 nan 8.270 nan 0.000 0.493 381 F N 1.042 121.076 119.950 0.140 0.000 2.427 381 F HA 0.355 4.882 4.527 -0.000 0.000 0.348 381 F C -0.253 175.728 175.800 0.302 0.000 1.125 381 F CA -0.926 57.139 58.000 0.108 0.000 0.989 381 F CB 1.853 40.702 39.000 -0.251 0.000 1.165 381 F HN 0.028 nan 8.300 nan 0.000 0.442 382 V N 3.662 123.905 119.914 0.547 0.000 2.448 382 V HA 0.243 4.363 4.120 -0.000 0.000 0.295 382 V C -0.017 176.335 176.094 0.430 0.000 1.025 382 V CA -1.146 61.421 62.300 0.445 0.000 0.859 382 V CB 1.588 33.550 31.823 0.232 0.000 0.988 382 V HN 0.736 nan 8.190 nan 0.000 0.431 383 N N 3.444 122.292 118.700 0.248 0.000 2.479 383 N HA 0.106 4.846 4.740 -0.000 0.000 0.257 383 N C 1.111 176.504 175.510 -0.194 0.000 1.232 383 N CA -0.148 52.725 53.050 -0.295 0.000 0.920 383 N CB 1.098 39.309 38.487 -0.461 0.000 1.105 383 N HN 0.679 nan 8.380 nan 0.000 0.444 384 R N 2.804 123.092 120.500 -0.353 0.000 2.062 384 R HA -0.108 4.232 4.340 -0.000 0.000 0.226 384 R C 1.813 178.056 176.300 -0.094 0.000 1.125 384 R CA 0.963 56.831 56.100 -0.386 0.000 0.966 384 R CB -0.337 29.379 30.300 -0.972 0.000 0.861 384 R HN 0.730 nan 8.270 nan 0.000 0.433 385 W N 1.826 123.017 121.300 -0.181 0.000 2.358 385 W HA -0.090 4.570 4.660 -0.000 0.000 0.303 385 W C -0.080 176.409 176.519 -0.050 0.000 1.208 385 W CA 1.182 58.536 57.345 0.015 0.000 1.274 385 W CB 0.259 29.672 29.460 -0.079 0.000 1.138 385 W HN -0.206 nan 8.180 nan 0.000 0.515 386 K N 0.807 121.128 120.400 -0.132 0.000 2.562 386 K HA 0.197 4.517 4.320 -0.000 0.000 0.206 386 K C -2.037 174.497 176.600 -0.110 0.000 1.033 386 K CA -1.668 54.471 56.287 -0.246 0.000 1.029 386 K CB 1.029 33.313 32.500 -0.359 0.000 1.393 386 K HN 0.021 nan 8.250 nan 0.000 0.539 387 P HA -0.064 nan 4.420 nan 0.000 0.239 387 P C 0.253 177.558 177.300 0.008 0.000 1.184 387 P CA 0.605 63.698 63.100 -0.012 0.000 0.760 387 P CB 0.420 32.116 31.700 -0.006 0.000 0.884 388 N N -0.829 117.867 118.700 -0.007 0.000 2.412 388 N HA 0.080 4.820 4.740 -0.000 0.000 0.184 388 N C 0.559 176.110 175.510 0.068 0.000 1.101 388 N CA 0.531 53.589 53.050 0.014 0.000 0.881 388 N CB -0.041 38.440 38.487 -0.011 0.000 0.969 388 N HN 0.184 nan 8.380 nan 0.000 0.459 389 M N 0.458 120.121 119.600 0.106 0.000 2.180 389 M HA 0.317 4.797 4.480 -0.000 0.000 0.350 389 M C -0.110 176.381 176.300 0.318 0.000 1.125 389 M CA -0.288 55.148 55.300 0.227 0.000 1.031 389 M CB 1.351 34.082 32.600 0.218 0.000 1.623 389 M HN -0.271 nan 8.290 nan 0.000 0.451 390 S N 2.868 118.792 115.700 0.372 0.000 2.600 390 S HA 0.708 5.178 4.470 -0.000 0.000 0.300 390 S C -0.028 174.848 174.600 0.461 0.000 1.087 390 S CA -0.829 57.618 58.200 0.411 0.000 0.965 390 S CB 1.886 65.267 63.200 0.302 0.000 1.089 390 S HN 0.594 nan 8.310 nan 0.000 0.496 391 I N 3.092 123.878 120.570 0.360 0.000 2.416 391 I HA 0.336 4.506 4.170 -0.000 0.000 0.288 391 I C 0.134 176.554 176.117 0.505 0.000 1.051 391 I CA 0.146 61.578 61.300 0.219 0.000 1.375 391 I CB -0.082 37.802 38.000 -0.195 0.000 1.407 391 I HN 0.829 nan 8.210 nan 0.000 0.516 392 H N 1.891 121.176 119.070 0.358 0.000 2.981 392 H HA 0.472 5.028 4.556 -0.000 0.000 0.327 392 H C -0.607 174.841 175.328 0.200 0.000 1.342 392 H CA -0.957 55.269 56.048 0.297 0.000 1.123 392 H CB 1.330 31.168 29.762 0.126 0.000 1.851 392 H HN 0.335 nan 8.280 nan 0.000 0.531 393 T N -1.951 112.701 114.554 0.163 0.000 3.483 393 T HA 0.149 4.499 4.350 -0.000 0.000 0.258 393 T C 0.625 175.219 174.700 -0.177 0.000 1.013 393 T CA -0.370 61.739 62.100 0.015 0.000 1.078 393 T CB 0.178 68.979 68.868 -0.111 0.000 1.111 393 T HN 0.611 nan 8.240 nan 0.000 0.538 394 E N 1.501 121.805 120.200 0.172 0.000 2.338 394 E HA -0.003 4.347 4.350 -0.000 0.000 0.197 394 E C 1.722 178.292 176.600 -0.051 0.000 1.007 394 E CA 0.822 57.161 56.400 -0.101 0.000 0.849 394 E CB -0.400 29.274 29.700 -0.044 0.000 0.774 394 E HN 0.557 nan 8.360 nan 0.000 0.506 395 S N -0.629 115.123 115.700 0.086 0.000 2.548 395 S HA 0.038 4.508 4.470 -0.000 0.000 0.215 395 S C -0.471 174.342 174.600 0.356 0.000 0.976 395 S CA 0.044 58.373 58.200 0.215 0.000 0.908 395 S CB -0.315 62.995 63.200 0.182 0.000 0.781 395 S HN 0.400 nan 8.310 nan 0.000 0.519 396 Y N 1.629 122.062 120.300 0.220 0.000 3.037 396 Y HA -0.236 4.314 4.550 -0.000 0.000 0.204 396 Y C 0.836 176.902 175.900 0.277 0.000 1.275 396 Y CA 0.218 58.483 58.100 0.275 0.000 1.066 396 Y CB -2.640 35.929 38.460 0.182 0.000 1.305 396 Y HN 0.394 nan 8.280 nan 0.000 0.499 397 E N -0.133 120.289 120.200 0.371 0.000 2.474 397 E HA 0.264 4.614 4.350 -0.000 0.000 0.195 397 E C 1.940 178.585 176.600 0.075 0.000 1.039 397 E CA 0.426 56.960 56.400 0.224 0.000 0.881 397 E CB 0.243 30.078 29.700 0.225 0.000 0.970 397 E HN 0.738 nan 8.360 nan 0.000 0.486 398 G N 1.110 109.877 108.800 -0.056 0.000 2.176 398 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.253 398 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.253 398 G C 0.359 174.803 174.900 -0.761 0.000 0.979 398 G CA 0.418 45.108 45.100 -0.683 0.000 0.641 398 G HN 0.309 nan 8.290 nan 0.000 0.530 399 V N -2.792 116.981 119.914 -0.235 0.000 3.130 399 V HA 0.900 5.020 4.120 -0.000 0.000 0.310 399 V C -0.016 176.235 176.094 0.262 0.000 1.158 399 V CA -1.628 60.662 62.300 -0.017 0.000 1.029 399 V CB 2.055 33.865 31.823 -0.022 0.000 1.057 399 V HN 0.682 nan 8.190 nan 0.000 0.436 400 L N 2.198 123.565 121.223 0.239 0.000 2.305 400 L HA 0.558 4.898 4.340 -0.000 0.000 0.281 400 L C 0.132 177.111 176.870 0.180 0.000 1.085 400 L CA 0.640 55.610 54.840 0.216 0.000 0.813 400 L CB 0.842 42.957 42.059 0.092 0.000 1.157 400 L HN 0.915 nan 8.230 nan 0.000 0.436 401 Q N 3.487 123.269 119.800 -0.029 0.000 2.240 401 Q HA 0.522 4.862 4.340 -0.000 0.000 0.260 401 Q C -1.594 174.225 176.000 -0.302 0.000 1.018 401 Q CA -0.653 54.959 55.803 -0.319 0.000 0.898 401 Q CB 2.255 30.603 28.738 -0.650 0.000 1.301 401 Q HN 0.628 nan 8.270 nan 0.000 0.469 402 Y N -2.433 117.728 120.300 -0.231 0.000 2.536 402 Y HA 0.926 5.476 4.550 -0.000 0.000 0.347 402 Y C -0.215 175.750 175.900 0.108 0.000 1.000 402 Y CA -0.860 57.230 58.100 -0.017 0.000 1.051 402 Y CB 1.831 40.395 38.460 0.174 0.000 1.259 402 Y HN 0.696 nan 8.280 nan 0.000 0.468 403 G N 1.187 110.249 108.800 0.436 0.000 2.349 403 G HA2 0.166 4.126 3.960 -0.000 0.000 0.294 403 G HA3 0.166 4.126 3.960 -0.000 0.000 0.294 403 G C -2.270 172.752 174.900 0.203 0.000 1.380 403 G CA -1.335 43.934 45.100 0.281 0.000 0.811 403 G HN 0.739 nan 8.290 nan 0.000 0.519 404 N N 0.200 118.932 118.700 0.053 0.000 2.469 404 N HA 0.490 5.230 4.740 -0.000 0.000 0.239 404 N C -0.203 175.216 175.510 -0.152 0.000 1.053 404 N CA -0.049 52.990 53.050 -0.019 0.000 0.937 404 N CB 0.937 39.409 38.487 -0.025 0.000 1.163 404 N HN 1.160 nan 8.380 nan 0.000 0.509 405 V N 1.885 121.679 119.914 -0.199 0.000 3.007 405 V HA 0.761 4.881 4.120 -0.000 0.000 0.311 405 V C -2.646 173.253 176.094 -0.325 0.000 1.120 405 V CA -2.213 59.846 62.300 -0.402 0.000 0.980 405 V CB 1.601 33.084 31.823 -0.567 0.000 1.033 405 V HN 0.336 nan 8.190 nan 0.000 0.429 406 P HA 0.190 nan 4.420 nan 0.000 0.269 406 P C 0.893 178.160 177.300 -0.055 0.000 1.215 406 P CA -0.027 62.937 63.100 -0.226 0.000 0.780 406 P CB 0.421 31.985 31.700 -0.227 0.000 0.898 407 N N 0.900 119.604 118.700 0.007 0.000 2.272 407 N HA -0.145 4.595 4.740 -0.000 0.000 0.185 407 N C 0.861 176.438 175.510 0.111 0.000 1.014 407 N CA 2.175 55.254 53.050 0.048 0.000 0.870 407 N CB -1.162 37.340 38.487 0.025 0.000 0.975 407 N HN 0.454 nan 8.380 nan 0.000 0.433 408 T N -3.972 110.681 114.554 0.166 0.000 3.113 408 T HA 0.034 4.384 4.350 -0.000 0.000 0.256 408 T C 0.300 175.192 174.700 0.320 0.000 1.131 408 T CA -0.206 62.031 62.100 0.229 0.000 1.074 408 T CB -0.578 68.402 68.868 0.187 0.000 0.944 408 T HN 0.013 nan 8.240 nan 0.000 0.516 409 Y N 1.363 121.688 120.300 0.042 0.000 2.537 409 Y HA 0.227 4.777 4.550 -0.000 0.000 0.339 409 Y C 0.605 176.558 175.900 0.088 0.000 1.066 409 Y CA -1.962 56.145 58.100 0.013 0.000 1.357 409 Y CB 0.044 38.466 38.460 -0.063 0.000 1.175 409 Y HN 0.183 nan 8.280 nan 0.000 0.525 410 W N 0.729 121.929 121.300 -0.167 0.000 2.465 410 W HA -0.145 4.515 4.660 -0.000 0.000 0.268 410 W C 2.205 178.509 176.519 -0.358 0.000 1.242 410 W CA 1.547 58.722 57.345 -0.282 0.000 1.248 410 W CB -1.448 27.835 29.460 -0.295 0.000 1.118 410 W HN 0.559 nan 8.180 nan 0.000 0.587 411 T N -2.681 111.833 114.554 -0.066 0.000 3.051 411 T HA -0.109 4.241 4.350 -0.000 0.000 0.269 411 T C 1.594 176.137 174.700 -0.261 0.000 1.127 411 T CA 1.357 63.307 62.100 -0.250 0.000 1.107 411 T CB -0.529 68.189 68.868 -0.251 0.000 0.898 411 T HN 0.118 nan 8.240 nan 0.000 0.517 412 S N -0.424 115.207 115.700 -0.115 0.000 2.557 412 S HA 0.271 4.741 4.470 -0.000 0.000 0.223 412 S C 0.343 174.843 174.600 -0.167 0.000 0.969 412 S CA -0.833 57.372 58.200 0.009 0.000 0.927 412 S CB -0.155 63.134 63.200 0.148 0.000 0.806 412 S HN 0.596 nan 8.310 nan 0.000 0.489 413 Q N 0.493 119.993 119.800 -0.501 0.000 2.316 413 Q HA 0.524 4.864 4.340 -0.000 0.000 0.264 413 Q C -1.796 173.787 176.000 -0.695 0.000 0.987 413 Q CA -0.528 55.020 55.803 -0.425 0.000 0.852 413 Q CB 1.358 29.838 28.738 -0.431 0.000 1.287 413 Q HN 0.545 nan 8.270 nan 0.000 0.448 414 W N 1.000 122.321 121.300 0.035 0.000 2.936 414 W HA 0.393 5.053 4.660 -0.000 0.000 0.338 414 W C -0.426 176.194 176.519 0.168 0.000 1.121 414 W CA -0.609 56.789 57.345 0.088 0.000 1.209 414 W CB 1.693 31.229 29.460 0.128 0.000 1.420 414 W HN 0.394 nan 8.180 nan 0.000 0.516 415 Q N 1.918 121.950 119.800 0.387 0.000 2.333 415 Q HA 0.452 4.792 4.340 -0.000 0.000 0.265 415 Q C -1.320 174.825 176.000 0.242 0.000 0.989 415 Q CA -0.936 55.001 55.803 0.222 0.000 0.842 415 Q CB 1.250 30.072 28.738 0.140 0.000 1.262 415 Q HN 0.395 nan 8.270 nan 0.000 0.451 416 L N 5.270 126.617 121.223 0.205 0.000 2.260 416 L HA 0.386 4.726 4.340 -0.000 0.000 0.289 416 L C -0.598 176.480 176.870 0.347 0.000 1.057 416 L CA 0.334 55.314 54.840 0.234 0.000 0.811 416 L CB 0.973 43.057 42.059 0.041 0.000 1.184 416 L HN 0.577 nan 8.230 nan 0.000 0.429 417 I N 6.327 127.153 120.570 0.427 0.000 2.359 417 I HA 0.310 4.479 4.170 -0.000 0.000 0.284 417 I C -2.107 174.218 176.117 0.346 0.000 1.018 417 I CA -1.989 59.528 61.300 0.362 0.000 1.173 417 I CB 1.405 39.608 38.000 0.338 0.000 1.326 417 I HN 0.375 nan 8.210 nan 0.000 0.462 418 P HA 0.054 nan 4.420 nan 0.000 0.264 418 P C -0.751 176.543 177.300 -0.009 0.000 1.193 418 P CA 0.043 63.118 63.100 -0.041 0.000 0.763 418 P CB 0.610 32.299 31.700 -0.018 0.000 0.810 419 V N -0.074 119.799 119.914 -0.069 0.000 3.078 419 V HA 0.491 4.611 4.120 -0.000 0.000 0.311 419 V C 0.146 176.204 176.094 -0.059 0.000 1.138 419 V CA -1.171 61.113 62.300 -0.027 0.000 1.007 419 V CB 1.748 33.577 31.823 0.009 0.000 1.045 419 V HN 0.362 nan 8.190 nan 0.000 0.432 420 E N 0.000 120.176 120.200 -0.040 0.000 2.725 420 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 420 E CA 0.000 56.375 56.400 -0.042 0.000 0.976 420 E CB 0.000 29.682 29.700 -0.031 0.000 0.812 420 E HN 0.000 nan 8.360 nan 0.000 0.440