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 3m1m_1_A DATA FIRST_RESID 40 DATA SEQUENCE SSERIRYAKW FLEHGFNIIP IDPESKKPVL KEWQKYSHEM PSDEEKQRFL DATA SEQUENCE KMIEEGYNYA IPGGQKGLVI LDFESKEKLK AWIGESALEE LCRKTLCTNT DATA SEQUENCE VHGGIHIYVL SNDIPPHKIN PLFEENGKGI IDLQSYNSYV LGLGScVNHL DATA SEQUENCE HCTTDKCPWK EQNYTTcYTL YNELKEISKV DLKSLLRFLA EKGKRLGITL DATA SEQUENCE SKTAKEWLEG XXXXXXXXXX XEELRKELVK RDSGKPVEKI KEEIcTKSPP DATA SEQUENCE KLIKEIIcEN KTYADVNIDR SRGDWHVILY LMKHGVTDPD KILELLPRDS DATA SEQUENCE KAKENEKWNT QKYFVITLSK AWSVVKKYLE A 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 40 S HA 0.000 nan 4.470 nan 0.000 0.327 40 S C 0.000 174.626 174.600 0.043 0.000 1.055 40 S CA 0.000 58.225 58.200 0.042 0.000 1.107 40 S CB 0.000 63.213 63.200 0.021 0.000 0.593 41 S N 2.467 118.181 115.700 0.023 0.000 2.370 41 S HA -0.174 4.294 4.470 -0.002 0.000 0.226 41 S C 1.458 176.054 174.600 -0.007 0.000 1.033 41 S CA 1.860 60.061 58.200 0.002 0.000 1.011 41 S CB -0.700 62.493 63.200 -0.013 0.000 0.852 41 S HN 0.564 nan 8.310 nan 0.000 0.457 42 E N 0.893 121.115 120.200 0.038 0.000 2.106 42 E HA -0.114 4.234 4.350 -0.002 0.000 0.192 42 E C 2.398 179.121 176.600 0.205 0.000 0.984 42 E CA 0.774 57.219 56.400 0.075 0.000 0.806 42 E CB -0.255 29.604 29.700 0.265 0.000 0.750 42 E HN 0.603 nan 8.360 nan 0.000 0.458 43 R N 1.084 121.717 120.500 0.221 0.000 2.083 43 R HA -0.162 4.176 4.340 -0.002 0.000 0.237 43 R C 2.288 178.700 176.300 0.186 0.000 1.137 43 R CA 1.374 57.660 56.100 0.309 0.000 0.951 43 R CB -0.178 30.266 30.300 0.240 0.000 0.851 43 R HN 0.128 nan 8.270 nan 0.000 0.434 44 I N 0.469 121.080 120.570 0.069 0.000 2.286 44 I HA -0.217 3.952 4.170 -0.002 0.000 0.245 44 I C 2.558 178.656 176.117 -0.031 0.000 1.104 44 I CA 1.054 62.353 61.300 -0.002 0.000 1.397 44 I CB -0.345 37.655 38.000 -0.000 0.000 1.072 44 I HN 0.164 nan 8.210 nan 0.000 0.417 45 R N 1.463 121.906 120.500 -0.095 0.000 2.096 45 R HA -0.237 4.101 4.340 -0.002 0.000 0.240 45 R C 1.946 178.139 176.300 -0.179 0.000 1.139 45 R CA 2.118 58.086 56.100 -0.220 0.000 0.952 45 R CB -1.441 28.614 30.300 -0.408 0.000 0.854 45 R HN 0.409 nan 8.270 nan 0.000 0.436 46 Y N -0.097 120.296 120.300 0.156 0.000 2.365 46 Y HA 0.238 4.788 4.550 -0.001 0.000 0.293 46 Y C 2.506 178.626 175.900 0.365 0.000 1.119 46 Y CA 0.593 58.863 58.100 0.284 0.000 1.203 46 Y CB -0.273 38.383 38.460 0.326 0.000 1.026 46 Y HN 0.285 nan 8.280 nan 0.000 0.549 47 A N 0.555 123.420 122.820 0.075 0.000 1.902 47 A HA -0.227 4.092 4.320 -0.002 0.000 0.217 47 A C 2.171 179.796 177.584 0.068 0.000 1.181 47 A CA 1.790 53.621 52.037 -0.343 0.000 0.623 47 A CB -0.539 17.984 19.000 -0.795 0.000 0.818 47 A HN 0.372 nan 8.150 nan 0.000 0.443 48 K N -1.776 118.678 120.400 0.090 0.000 2.097 48 K HA -0.216 4.103 4.320 -0.002 0.000 0.206 48 K C 1.832 178.558 176.600 0.211 0.000 1.049 48 K CA 1.582 57.937 56.287 0.114 0.000 0.933 48 K CB -0.287 32.252 32.500 0.065 0.000 0.717 48 K HN 0.678 nan 8.250 nan 0.000 0.442 49 W N 0.563 121.935 121.300 0.119 0.000 2.355 49 W HA -0.192 4.465 4.660 -0.005 0.000 0.309 49 W C 1.521 178.186 176.519 0.244 0.000 1.206 49 W CA 1.486 58.927 57.345 0.161 0.000 1.284 49 W CB -0.430 29.118 29.460 0.147 0.000 1.145 49 W HN -0.018 nan 8.180 nan 0.000 0.502 50 F N 0.443 120.633 119.950 0.401 0.000 2.069 50 F HA -0.238 4.286 4.527 -0.005 0.000 0.298 50 F C 2.363 178.289 175.800 0.210 0.000 1.113 50 F CA 2.048 60.209 58.000 0.269 0.000 1.214 50 F CB -1.149 38.048 39.000 0.329 0.000 0.978 50 F HN -0.215 nan 8.300 nan 0.000 0.474 51 L N -0.094 121.331 121.223 0.337 0.000 2.042 51 L HA -0.243 4.096 4.340 -0.002 0.000 0.210 51 L C 2.477 179.378 176.870 0.051 0.000 1.076 51 L CA 1.991 56.939 54.840 0.181 0.000 0.749 51 L CB -0.859 41.270 42.059 0.116 0.000 0.893 51 L HN 0.268 nan 8.230 nan 0.000 0.432 52 E N -0.092 120.091 120.200 -0.029 0.000 2.274 52 E HA -0.226 4.122 4.350 -0.002 0.000 0.194 52 E C 1.249 177.625 176.600 -0.373 0.000 0.996 52 E CA 1.099 57.384 56.400 -0.191 0.000 0.840 52 E CB -0.070 29.499 29.700 -0.219 0.000 0.772 52 E HN 0.609 nan 8.360 nan 0.000 0.491 53 H N -0.817 118.111 119.070 -0.237 0.000 2.555 53 H HA 0.252 4.808 4.556 -0.001 0.000 0.283 53 H C 0.889 176.069 175.328 -0.246 0.000 1.037 53 H CA 0.609 56.497 56.048 -0.268 0.000 1.169 53 H CB 0.826 30.320 29.762 -0.446 0.000 1.375 53 H HN 0.408 nan 8.280 nan 0.000 0.582 54 G N -0.181 108.555 108.800 -0.106 0.000 2.157 54 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.248 54 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.248 54 G C -0.032 174.745 174.900 -0.205 0.000 0.979 54 G CA -0.297 44.698 45.100 -0.175 0.000 0.650 54 G HN 0.269 nan 8.290 nan 0.000 0.529 55 F N 1.595 121.631 119.950 0.144 0.000 2.396 55 F HA 0.443 4.967 4.527 -0.005 0.000 0.343 55 F C 0.917 176.846 175.800 0.214 0.000 1.104 55 F CA -0.996 57.139 58.000 0.224 0.000 1.161 55 F CB 0.677 39.912 39.000 0.392 0.000 1.146 55 F HN -0.089 nan 8.300 nan 0.000 0.522 56 N N 4.062 122.991 118.700 0.382 0.000 2.518 56 N HA 0.295 5.034 4.740 -0.002 0.000 0.266 56 N C -0.348 175.337 175.510 0.292 0.000 1.196 56 N CA -0.084 53.170 53.050 0.340 0.000 0.947 56 N CB 0.921 39.641 38.487 0.387 0.000 1.098 56 N HN 0.605 nan 8.380 nan 0.000 0.450 57 I N -1.302 119.408 120.570 0.232 0.000 2.957 57 I HA 0.631 4.799 4.170 -0.002 0.000 0.310 57 I C -0.376 175.667 176.117 -0.123 0.000 1.063 57 I CA -1.154 60.200 61.300 0.091 0.000 1.033 57 I CB 2.116 40.184 38.000 0.114 0.000 1.230 57 I HN 0.369 nan 8.210 nan 0.000 0.447 58 I N 0.947 121.338 120.570 -0.297 0.000 2.466 58 I HA 0.621 4.790 4.170 -0.002 0.000 0.289 58 I C -2.778 173.000 176.117 -0.566 0.000 1.026 58 I CA -2.353 58.573 61.300 -0.624 0.000 1.078 58 I CB 1.946 39.636 38.000 -0.517 0.000 1.249 58 I HN 0.336 nan 8.210 nan 0.000 0.429 59 P HA 0.202 nan 4.420 nan 0.000 0.268 59 P C -0.843 176.271 177.300 -0.311 0.000 1.204 59 P CA 0.070 62.901 63.100 -0.448 0.000 0.768 59 P CB 1.166 32.486 31.700 -0.633 0.000 0.842 60 I N 2.898 123.389 120.570 -0.131 0.000 2.406 60 I HA 0.188 4.357 4.170 -0.002 0.000 0.290 60 I C 0.610 176.765 176.117 0.064 0.000 0.999 60 I CA -0.744 60.476 61.300 -0.133 0.000 1.124 60 I CB 1.181 39.052 38.000 -0.215 0.000 1.289 60 I HN 0.325 nan 8.210 nan 0.000 0.441 61 D N 9.291 129.725 120.400 0.057 0.000 2.358 61 D HA 0.113 4.752 4.640 -0.002 0.000 0.258 61 D C -1.609 174.641 176.300 -0.083 0.000 1.223 61 D CA -1.302 52.725 54.000 0.045 0.000 0.886 61 D CB 1.888 42.721 40.800 0.054 0.000 1.120 61 D HN 0.254 nan 8.370 nan 0.000 0.482 62 P HA -0.043 nan 4.420 nan 0.000 0.229 62 P C 0.862 178.074 177.300 -0.147 0.000 1.160 62 P CA 0.677 63.690 63.100 -0.144 0.000 0.777 62 P CB 0.623 32.221 31.700 -0.170 0.000 0.814 63 E N 0.421 120.528 120.200 -0.156 0.000 2.028 63 E HA -0.083 4.266 4.350 -0.002 0.000 0.190 63 E C 2.093 178.632 176.600 -0.102 0.000 0.984 63 E CA 1.715 58.030 56.400 -0.141 0.000 0.800 63 E CB -0.126 29.501 29.700 -0.122 0.000 0.758 63 E HN 0.300 nan 8.360 nan 0.000 0.448 64 S N -0.195 115.466 115.700 -0.065 0.000 2.524 64 S HA 0.046 4.514 4.470 -0.002 0.000 0.216 64 S C 0.715 175.300 174.600 -0.024 0.000 0.987 64 S CA 0.136 58.316 58.200 -0.033 0.000 0.909 64 S CB 0.069 63.263 63.200 -0.010 0.000 0.781 64 S HN 0.169 nan 8.310 nan 0.000 0.521 65 K N -0.255 120.122 120.400 -0.039 0.000 3.349 65 K HA -0.131 4.188 4.320 -0.002 0.000 0.310 65 K C -0.527 176.054 176.600 -0.031 0.000 1.267 65 K CA 1.075 57.345 56.287 -0.028 0.000 0.920 65 K CB -1.171 31.331 32.500 0.003 0.000 1.240 65 K HN 0.387 nan 8.250 nan 0.000 0.453 66 K N -0.166 120.207 120.400 -0.046 0.000 2.400 66 K HA 0.457 4.776 4.320 -0.002 0.000 0.246 66 K C -2.769 173.745 176.600 -0.143 0.000 0.995 66 K CA -2.328 53.916 56.287 -0.071 0.000 0.840 66 K CB 1.487 33.979 32.500 -0.013 0.000 1.293 66 K HN -0.307 nan 8.250 nan 0.000 0.445 67 P HA -0.051 nan 4.420 nan 0.000 0.267 67 P C 1.083 178.320 177.300 -0.106 0.000 1.200 67 P CA -0.148 62.769 63.100 -0.304 0.000 0.772 67 P CB 0.435 31.849 31.700 -0.478 0.000 0.855 68 V N 0.919 120.768 119.914 -0.108 0.000 2.667 68 V HA -0.036 4.082 4.120 -0.002 0.000 0.252 68 V C 0.732 176.833 176.094 0.013 0.000 1.065 68 V CA 1.139 63.420 62.300 -0.031 0.000 1.083 68 V CB -1.225 30.547 31.823 -0.086 0.000 0.692 68 V HN 0.201 nan 8.190 nan 0.000 0.468 69 L N 0.404 121.643 121.223 0.027 0.000 2.312 69 L HA 0.411 4.750 4.340 -0.002 0.000 0.281 69 L C 1.504 178.520 176.870 0.243 0.000 1.070 69 L CA -0.292 54.631 54.840 0.138 0.000 0.805 69 L CB 0.972 43.137 42.059 0.178 0.000 1.174 69 L HN -0.064 nan 8.230 nan 0.000 0.434 70 K N 1.210 121.732 120.400 0.204 0.000 2.026 70 K HA -0.082 4.236 4.320 -0.002 0.000 0.208 70 K C 0.130 176.841 176.600 0.186 0.000 1.048 70 K CA 1.474 57.875 56.287 0.190 0.000 0.929 70 K CB 0.145 32.718 32.500 0.122 0.000 0.713 70 K HN 0.587 nan 8.250 nan 0.000 0.439 71 E N 0.816 121.125 120.200 0.181 0.000 2.674 71 E HA 0.007 4.355 4.350 -0.002 0.000 0.240 71 E C 0.556 177.251 176.600 0.159 0.000 1.213 71 E CA -0.413 56.032 56.400 0.074 0.000 1.357 71 E CB 0.146 29.889 29.700 0.073 0.000 1.467 71 E HN 0.443 nan 8.360 nan 0.000 0.448 72 W N 0.847 122.297 121.300 0.249 0.000 2.425 72 W HA -0.142 4.516 4.660 -0.004 0.000 0.277 72 W C 0.741 177.479 176.519 0.365 0.000 1.231 72 W CA 0.315 57.854 57.345 0.324 0.000 1.248 72 W CB -0.385 29.151 29.460 0.127 0.000 1.117 72 W HN 0.245 nan 8.180 nan 0.000 0.568 73 Q N 2.066 121.506 119.800 -0.601 0.000 2.248 73 Q HA -0.225 4.113 4.340 -0.002 0.000 0.208 73 Q C 2.267 178.268 176.000 0.002 0.000 0.984 73 Q CA 3.012 58.592 55.803 -0.372 0.000 0.875 73 Q CB -0.540 27.946 28.738 -0.420 0.000 0.910 73 Q HN 0.559 nan 8.270 nan 0.000 0.433 74 K N -0.721 119.646 120.400 -0.055 0.000 2.211 74 K HA -0.163 4.155 4.320 -0.002 0.000 0.203 74 K C 1.002 177.257 176.600 -0.575 0.000 1.050 74 K CA 1.276 57.230 56.287 -0.556 0.000 0.945 74 K CB -0.319 31.942 32.500 -0.399 0.000 0.732 74 K HN 0.231 nan 8.250 nan 0.000 0.451 75 Y N 1.745 122.016 120.300 -0.049 0.000 2.639 75 Y HA 0.014 4.562 4.550 -0.003 0.000 0.297 75 Y C 2.102 178.065 175.900 0.104 0.000 1.151 75 Y CA 0.524 58.666 58.100 0.069 0.000 1.335 75 Y CB 0.114 38.690 38.460 0.194 0.000 0.994 75 Y HN 0.104 nan 8.280 nan 0.000 0.548 76 S N -1.142 114.664 115.700 0.176 0.000 2.522 76 S HA -0.098 4.371 4.470 -0.002 0.000 0.227 76 S C 1.381 176.188 174.600 0.345 0.000 0.986 76 S CA 1.130 59.484 58.200 0.257 0.000 0.929 76 S CB -0.272 63.138 63.200 0.349 0.000 0.769 76 S HN 0.792 nan 8.310 nan 0.000 0.529 77 H N -1.841 117.398 119.070 0.282 0.000 3.950 77 H HA 0.355 4.911 4.556 -0.001 0.000 0.262 77 H C -0.178 175.338 175.328 0.313 0.000 1.115 77 H CA -0.370 55.886 56.048 0.347 0.000 1.171 77 H CB 0.136 30.051 29.762 0.255 0.000 1.477 77 H HN 0.220 nan 8.280 nan 0.000 0.729 78 E N 1.921 122.198 120.200 0.129 0.000 2.369 78 E HA 0.292 4.641 4.350 -0.002 0.000 0.255 78 E C -0.005 176.628 176.600 0.054 0.000 1.172 78 E CA -0.609 55.863 56.400 0.120 0.000 0.932 78 E CB 1.485 31.121 29.700 -0.106 0.000 1.040 78 E HN 0.172 nan 8.360 nan 0.000 0.454 79 M N 1.773 121.261 119.600 -0.187 0.000 2.235 79 M HA 0.234 4.712 4.480 -0.002 0.000 0.351 79 M C -2.145 174.120 176.300 -0.060 0.000 1.178 79 M CA -1.881 53.294 55.300 -0.209 0.000 1.143 79 M CB 0.060 32.431 32.600 -0.381 0.000 1.530 79 M HN 0.103 nan 8.290 nan 0.000 0.461 80 P HA 0.011 nan 4.420 nan 0.000 0.264 80 P C -0.638 176.647 177.300 -0.025 0.000 1.193 80 P CA -0.005 63.112 63.100 0.028 0.000 0.763 80 P CB 0.466 32.183 31.700 0.028 0.000 0.810 81 S N 1.923 117.604 115.700 -0.032 0.000 2.508 81 S HA 0.154 4.623 4.470 -0.002 0.000 0.284 81 S C 0.924 175.480 174.600 -0.075 0.000 1.192 81 S CA -0.641 57.523 58.200 -0.059 0.000 1.070 81 S CB 0.406 63.567 63.200 -0.065 0.000 1.004 81 S HN 0.311 nan 8.310 nan 0.000 0.493 82 D N 3.607 123.967 120.400 -0.065 0.000 2.144 82 D HA -0.115 4.523 4.640 -0.002 0.000 0.199 82 D C 1.389 177.638 176.300 -0.084 0.000 0.984 82 D CA 1.491 55.452 54.000 -0.065 0.000 0.834 82 D CB 0.141 40.910 40.800 -0.051 0.000 0.955 82 D HN 0.763 nan 8.370 nan 0.000 0.465 83 E N 0.971 121.117 120.200 -0.089 0.000 2.072 83 E HA -0.128 4.221 4.350 -0.002 0.000 0.191 83 E C 2.028 178.524 176.600 -0.173 0.000 0.985 83 E CA 0.607 56.946 56.400 -0.102 0.000 0.801 83 E CB 0.009 29.660 29.700 -0.081 0.000 0.750 83 E HN 0.313 nan 8.360 nan 0.000 0.452 84 E N 0.931 120.989 120.200 -0.236 0.000 2.077 84 E HA -0.193 4.155 4.350 -0.002 0.000 0.193 84 E C 1.891 178.140 176.600 -0.585 0.000 0.989 84 E CA 0.928 57.030 56.400 -0.497 0.000 0.800 84 E CB 0.098 29.509 29.700 -0.482 0.000 0.746 84 E HN 0.129 nan 8.360 nan 0.000 0.452 85 K N 0.455 120.684 120.400 -0.285 0.000 2.020 85 K HA -0.266 4.053 4.320 -0.002 0.000 0.212 85 K C 2.309 178.856 176.600 -0.088 0.000 1.050 85 K CA 1.662 57.873 56.287 -0.127 0.000 0.929 85 K CB -0.207 32.265 32.500 -0.047 0.000 0.714 85 K HN 0.114 nan 8.250 nan 0.000 0.443 86 Q N 0.646 120.389 119.800 -0.095 0.000 2.084 86 Q HA -0.200 4.139 4.340 -0.002 0.000 0.202 86 Q C 2.221 178.197 176.000 -0.040 0.000 0.978 86 Q CA 1.461 57.231 55.803 -0.054 0.000 0.844 86 Q CB 0.034 28.739 28.738 -0.055 0.000 0.898 86 Q HN 0.203 nan 8.270 nan 0.000 0.426 87 R N -0.776 119.671 120.500 -0.089 0.000 2.075 87 R HA -0.136 4.202 4.340 -0.002 0.000 0.232 87 R C 1.833 178.199 176.300 0.111 0.000 1.126 87 R CA 1.395 57.475 56.100 -0.033 0.000 0.963 87 R CB -0.167 30.073 30.300 -0.099 0.000 0.858 87 R HN 0.212 nan 8.270 nan 0.000 0.435 88 F N 1.158 121.064 119.950 -0.073 0.000 2.146 88 F HA -0.105 4.421 4.527 -0.003 0.000 0.298 88 F C 2.246 177.992 175.800 -0.091 0.000 1.096 88 F CA 0.436 58.371 58.000 -0.108 0.000 1.275 88 F CB -1.039 37.895 39.000 -0.110 0.000 1.008 88 F HN 0.059 nan 8.300 nan 0.000 0.480 89 L N 0.220 121.521 121.223 0.130 0.000 2.043 89 L HA -0.286 4.052 4.340 -0.002 0.000 0.212 89 L C 2.609 179.501 176.870 0.037 0.000 1.075 89 L CA 1.777 56.643 54.840 0.044 0.000 0.752 89 L CB -0.418 41.655 42.059 0.024 0.000 0.891 89 L HN 0.153 nan 8.230 nan 0.000 0.432 90 K N -0.325 120.101 120.400 0.043 0.000 2.097 90 K HA -0.202 4.117 4.320 -0.002 0.000 0.205 90 K C 2.109 178.742 176.600 0.055 0.000 1.050 90 K CA 1.399 57.710 56.287 0.040 0.000 0.938 90 K CB -0.041 32.477 32.500 0.031 0.000 0.718 90 K HN 0.303 nan 8.250 nan 0.000 0.442 91 M N 0.483 120.105 119.600 0.038 0.000 2.108 91 M HA -0.192 4.286 4.480 -0.002 0.000 0.261 91 M C 2.141 178.532 176.300 0.152 0.000 1.066 91 M CA 1.618 56.923 55.300 0.008 0.000 1.107 91 M CB -0.298 32.144 32.600 -0.263 0.000 1.356 91 M HN 0.148 nan 8.290 nan 0.000 0.406 92 I N -0.047 120.577 120.570 0.089 0.000 2.315 92 I HA -0.256 3.913 4.170 -0.002 0.000 0.248 92 I C 2.099 178.276 176.117 0.100 0.000 1.117 92 I CA 1.339 62.708 61.300 0.115 0.000 1.404 92 I CB -0.389 37.626 38.000 0.025 0.000 1.071 92 I HN 0.320 nan 8.210 nan 0.000 0.419 93 E N 0.740 120.980 120.200 0.068 0.000 2.160 93 E HA -0.247 4.101 4.350 -0.002 0.000 0.195 93 E C 1.780 178.421 176.600 0.069 0.000 0.991 93 E CA 1.142 57.575 56.400 0.055 0.000 0.810 93 E CB -0.109 29.613 29.700 0.037 0.000 0.742 93 E HN 0.536 nan 8.360 nan 0.000 0.466 94 E N -0.873 119.389 120.200 0.105 0.000 2.482 94 E HA -0.012 4.336 4.350 -0.002 0.000 0.196 94 E C 1.072 177.726 176.600 0.090 0.000 1.047 94 E CA 0.397 56.863 56.400 0.110 0.000 0.869 94 E CB 0.403 30.202 29.700 0.164 0.000 0.836 94 E HN 0.399 nan 8.360 nan 0.000 0.520 95 G N 0.005 108.864 108.800 0.099 0.000 2.260 95 G HA2 -0.222 3.736 3.960 -0.002 0.000 0.179 95 G HA3 -0.222 3.736 3.960 -0.002 0.000 0.179 95 G C -0.180 174.704 174.900 -0.026 0.000 1.002 95 G CA -0.643 44.464 45.100 0.012 0.000 0.677 95 G HN 0.179 nan 8.290 nan 0.000 0.486 96 Y N 1.804 122.102 120.300 -0.003 0.000 2.578 96 Y HA 0.320 4.868 4.550 -0.003 0.000 0.339 96 Y C 1.343 177.252 175.900 0.015 0.000 1.231 96 Y CA 0.276 58.366 58.100 -0.017 0.000 1.461 96 Y CB 0.390 38.825 38.460 -0.042 0.000 1.323 96 Y HN 0.138 nan 8.280 nan 0.000 0.590 97 N N 1.136 119.912 118.700 0.127 0.000 2.322 97 N HA 0.212 4.951 4.740 -0.002 0.000 0.270 97 N C -1.139 174.457 175.510 0.143 0.000 1.286 97 N CA -0.286 52.829 53.050 0.108 0.000 0.948 97 N CB 0.435 38.912 38.487 -0.016 0.000 1.164 97 N HN 0.614 nan 8.380 nan 0.000 0.551 98 Y N -3.480 116.749 120.300 -0.119 0.000 2.638 98 Y HA 0.787 5.339 4.550 0.003 0.000 0.335 98 Y C -1.563 174.166 175.900 -0.285 0.000 1.155 98 Y CA -1.402 56.571 58.100 -0.211 0.000 1.046 98 Y CB 0.790 39.157 38.460 -0.155 0.000 1.303 98 Y HN 0.507 nan 8.280 nan 0.000 0.460 99 A N 2.355 124.940 122.820 -0.391 0.000 2.498 99 A HA 0.808 5.127 4.320 -0.002 0.000 0.298 99 A C -1.898 175.514 177.584 -0.286 0.000 1.075 99 A CA -0.861 50.883 52.037 -0.487 0.000 0.714 99 A CB 1.442 20.009 19.000 -0.722 0.000 1.299 99 A HN 0.594 nan 8.150 nan 0.000 0.407 100 I N 2.383 122.803 120.570 -0.250 0.000 2.328 100 I HA 0.355 4.523 4.170 -0.002 0.000 0.287 100 I C -2.445 173.677 176.117 0.008 0.000 1.012 100 I CA -2.690 58.528 61.300 -0.137 0.000 1.195 100 I CB 0.862 38.723 38.000 -0.232 0.000 1.350 100 I HN 0.284 nan 8.210 nan 0.000 0.464 101 P HA 0.181 nan 4.420 nan 0.000 0.275 101 P C 0.381 177.761 177.300 0.133 0.000 1.227 101 P CA -0.036 63.195 63.100 0.218 0.000 0.781 101 P CB 0.836 32.732 31.700 0.327 0.000 0.906 102 G N 0.597 109.436 108.800 0.064 0.000 2.616 102 G HA2 0.413 4.372 3.960 -0.002 0.000 0.268 102 G HA3 0.413 4.372 3.960 -0.002 0.000 0.268 102 G C 0.887 175.679 174.900 -0.181 0.000 1.213 102 G CA -0.017 45.048 45.100 -0.057 0.000 0.926 102 G HN 0.769 nan 8.290 nan 0.000 0.523 103 G N -0.850 107.699 108.800 -0.418 0.000 2.579 103 G HA2 -0.302 3.656 3.960 -0.002 0.000 0.222 103 G HA3 -0.302 3.656 3.960 -0.002 0.000 0.222 103 G C 0.789 175.412 174.900 -0.461 0.000 1.201 103 G CA 0.794 45.222 45.100 -1.120 0.000 0.710 103 G HN 1.366 nan 8.290 nan 0.000 0.516 104 Q N 1.233 120.998 119.800 -0.059 0.000 2.315 104 Q HA 0.509 4.847 4.340 -0.002 0.000 0.289 104 Q C 0.612 176.707 176.000 0.158 0.000 1.044 104 Q CA 0.831 56.740 55.803 0.178 0.000 0.920 104 Q CB 0.266 29.163 28.738 0.264 0.000 1.214 104 Q HN 0.581 nan 8.270 nan 0.000 0.392 105 K N 1.391 121.872 120.400 0.136 0.000 3.193 105 K HA -0.285 4.033 4.320 -0.002 0.000 0.294 105 K C 0.674 177.302 176.600 0.047 0.000 1.185 105 K CA 0.635 56.955 56.287 0.055 0.000 0.866 105 K CB -1.935 30.549 32.500 -0.027 0.000 1.227 105 K HN 1.226 nan 8.250 nan 0.000 0.467 106 G N 0.007 108.821 108.800 0.023 0.000 2.157 106 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.248 106 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.248 106 G C -0.097 174.830 174.900 0.045 0.000 0.979 106 G CA 0.076 45.184 45.100 0.012 0.000 0.650 106 G HN 0.232 nan 8.290 nan 0.000 0.529 107 L N 1.660 122.933 121.223 0.083 0.000 2.410 107 L HA 0.644 4.982 4.340 -0.002 0.000 0.273 107 L C 0.624 177.482 176.870 -0.019 0.000 1.152 107 L CA -0.186 54.721 54.840 0.112 0.000 0.855 107 L CB 1.350 43.556 42.059 0.244 0.000 1.129 107 L HN 0.815 nan 8.230 nan 0.000 0.463 108 V N 2.987 122.889 119.914 -0.020 0.000 2.914 108 V HA 0.690 4.808 4.120 -0.002 0.000 0.314 108 V C -0.510 175.511 176.094 -0.121 0.000 1.084 108 V CA -0.836 61.405 62.300 -0.099 0.000 0.963 108 V CB 1.971 33.725 31.823 -0.115 0.000 1.025 108 V HN 0.607 nan 8.190 nan 0.000 0.432 109 I N 3.474 123.905 120.570 -0.232 0.000 2.418 109 I HA 0.476 4.644 4.170 -0.002 0.000 0.287 109 I C -0.319 175.630 176.117 -0.281 0.000 1.008 109 I CA -0.321 60.758 61.300 -0.368 0.000 1.104 109 I CB 1.711 39.285 38.000 -0.710 0.000 1.264 109 I HN 0.506 nan 8.210 nan 0.000 0.438 110 L N 5.387 126.500 121.223 -0.184 0.000 2.283 110 L HA 0.320 4.659 4.340 -0.002 0.000 0.287 110 L C -0.240 176.494 176.870 -0.227 0.000 1.073 110 L CA -0.159 54.535 54.840 -0.243 0.000 0.822 110 L CB 0.329 42.305 42.059 -0.139 0.000 1.186 110 L HN 0.547 nan 8.230 nan 0.000 0.436 111 D N 4.256 124.498 120.400 -0.264 0.000 2.485 111 D HA 0.243 4.881 4.640 -0.002 0.000 0.229 111 D C -0.731 175.551 176.300 -0.031 0.000 1.101 111 D CA -0.332 53.672 54.000 0.007 0.000 0.906 111 D CB 0.307 41.090 40.800 -0.028 0.000 1.019 111 D HN 0.033 nan 8.370 nan 0.000 0.516 112 F N 1.697 121.727 119.950 0.134 0.000 2.420 112 F HA 0.205 4.730 4.527 -0.003 0.000 0.352 112 F C 1.963 177.832 175.800 0.114 0.000 1.108 112 F CA -0.559 57.515 58.000 0.124 0.000 1.162 112 F CB 1.369 40.418 39.000 0.082 0.000 1.118 112 F HN 0.354 nan 8.300 nan 0.000 0.510 113 E N 1.456 121.814 120.200 0.263 0.000 2.118 113 E HA -0.178 4.170 4.350 -0.002 0.000 0.195 113 E C 0.237 176.934 176.600 0.161 0.000 0.992 113 E CA 0.968 57.472 56.400 0.175 0.000 0.804 113 E CB 0.213 29.986 29.700 0.123 0.000 0.741 113 E HN 0.388 nan 8.360 nan 0.000 0.458 114 S N -0.514 115.300 115.700 0.190 0.000 2.707 114 S HA 0.176 4.644 4.470 -0.002 0.000 0.303 114 S C 0.198 174.869 174.600 0.117 0.000 1.132 114 S CA -0.849 57.429 58.200 0.130 0.000 1.046 114 S CB 1.512 64.770 63.200 0.097 0.000 1.004 114 S HN 0.233 nan 8.310 nan 0.000 0.483 115 K N 3.456 123.907 120.400 0.084 0.000 2.147 115 K HA -0.129 4.190 4.320 -0.002 0.000 0.205 115 K C 1.528 178.150 176.600 0.037 0.000 1.049 115 K CA 1.719 58.032 56.287 0.044 0.000 0.936 115 K CB -0.152 32.400 32.500 0.086 0.000 0.722 115 K HN 0.829 nan 8.250 nan 0.000 0.446 116 E N 0.616 120.849 120.200 0.056 0.000 2.072 116 E HA -0.224 4.125 4.350 -0.002 0.000 0.191 116 E C 1.947 178.580 176.600 0.055 0.000 0.985 116 E CA 1.170 57.599 56.400 0.049 0.000 0.801 116 E CB 0.064 29.790 29.700 0.045 0.000 0.750 116 E HN 0.105 nan 8.360 nan 0.000 0.452 117 K N 0.660 121.107 120.400 0.079 0.000 2.026 117 K HA -0.172 4.147 4.320 -0.002 0.000 0.208 117 K C 2.061 178.767 176.600 0.176 0.000 1.048 117 K CA 1.076 57.437 56.287 0.123 0.000 0.929 117 K CB -0.579 32.014 32.500 0.155 0.000 0.713 117 K HN 0.164 nan 8.250 nan 0.000 0.439 118 L N 1.342 122.618 121.223 0.088 0.000 2.046 118 L HA -0.104 4.234 4.340 -0.002 0.000 0.208 118 L C 2.124 178.926 176.870 -0.114 0.000 1.077 118 L CA 1.906 56.676 54.840 -0.117 0.000 0.747 118 L CB -0.657 41.076 42.059 -0.543 0.000 0.896 118 L HN 0.238 nan 8.230 nan 0.000 0.432 119 K N -0.932 119.432 120.400 -0.060 0.000 2.063 119 K HA -0.169 4.150 4.320 -0.002 0.000 0.208 119 K C 1.962 178.572 176.600 0.017 0.000 1.048 119 K CA 1.392 57.661 56.287 -0.030 0.000 0.928 119 K CB -0.201 32.303 32.500 0.006 0.000 0.713 119 K HN 0.463 nan 8.250 nan 0.000 0.442 120 A N 0.500 123.353 122.820 0.056 0.000 1.968 120 A HA -0.162 4.156 4.320 -0.002 0.000 0.217 120 A C 1.830 179.486 177.584 0.121 0.000 1.169 120 A CA 1.127 53.205 52.037 0.069 0.000 0.638 120 A CB -0.779 18.257 19.000 0.059 0.000 0.812 120 A HN 0.687 nan 8.150 nan 0.000 0.446 121 W N 1.577 122.823 121.300 -0.090 0.000 2.407 121 W HA -0.084 4.575 4.660 -0.002 0.000 0.305 121 W C 1.720 178.153 176.519 -0.143 0.000 1.196 121 W CA 1.801 59.074 57.345 -0.120 0.000 1.311 121 W CB -0.510 28.867 29.460 -0.138 0.000 1.135 121 W HN 0.444 nan 8.180 nan 0.000 0.514 122 I N -1.016 119.533 120.570 -0.035 0.000 3.854 122 I HA 0.490 4.658 4.170 -0.002 0.000 0.312 122 I C 0.928 177.033 176.117 -0.020 0.000 1.273 122 I CA 0.657 61.877 61.300 -0.132 0.000 1.298 122 I CB -0.507 37.341 38.000 -0.253 0.000 1.071 122 I HN 0.116 nan 8.210 nan 0.000 0.428 123 G N 2.976 111.772 108.800 -0.006 0.000 2.705 123 G HA2 -0.219 3.740 3.960 -0.002 0.000 0.686 123 G HA3 -0.219 3.740 3.960 -0.002 0.000 0.686 123 G C 0.350 175.250 174.900 0.001 0.000 1.285 123 G CA 0.069 45.176 45.100 0.011 0.000 0.800 123 G HN 0.656 nan 8.290 nan 0.000 0.611 124 E N 0.240 120.447 120.200 0.012 0.000 2.153 124 E HA -0.132 4.216 4.350 -0.002 0.000 0.194 124 E C 2.380 178.990 176.600 0.016 0.000 0.988 124 E CA 1.820 58.230 56.400 0.017 0.000 0.811 124 E CB -0.135 29.581 29.700 0.027 0.000 0.746 124 E HN 0.883 nan 8.360 nan 0.000 0.466 125 S N 0.961 116.673 115.700 0.019 0.000 2.371 125 S HA -0.026 4.442 4.470 -0.002 0.000 0.224 125 S C 2.251 176.856 174.600 0.009 0.000 1.029 125 S CA 0.994 59.205 58.200 0.018 0.000 0.978 125 S CB -0.253 62.960 63.200 0.022 0.000 0.833 125 S HN 0.435 nan 8.310 nan 0.000 0.466 126 A N 1.377 124.212 122.820 0.025 0.000 1.933 126 A HA 0.069 4.387 4.320 -0.002 0.000 0.218 126 A C 2.178 179.737 177.584 -0.043 0.000 1.175 126 A CA 1.568 53.616 52.037 0.018 0.000 0.628 126 A CB -0.845 18.252 19.000 0.161 0.000 0.814 126 A HN 0.592 nan 8.150 nan 0.000 0.444 127 L N -0.291 120.895 121.223 -0.062 0.000 2.056 127 L HA -0.076 4.262 4.340 -0.002 0.000 0.207 127 L C 2.065 178.872 176.870 -0.106 0.000 1.078 127 L CA 2.082 56.840 54.840 -0.136 0.000 0.749 127 L CB -0.611 41.357 42.059 -0.152 0.000 0.901 127 L HN 0.317 nan 8.230 nan 0.000 0.433 128 E N 0.076 120.261 120.200 -0.025 0.000 2.106 128 E HA -0.206 4.142 4.350 -0.002 0.000 0.192 128 E C 2.070 178.664 176.600 -0.009 0.000 0.984 128 E CA 1.229 57.640 56.400 0.019 0.000 0.806 128 E CB -0.113 29.613 29.700 0.044 0.000 0.750 128 E HN 0.658 nan 8.360 nan 0.000 0.458 129 E N 0.338 120.519 120.200 -0.031 0.000 2.077 129 E HA -0.170 4.178 4.350 -0.002 0.000 0.193 129 E C 2.018 178.584 176.600 -0.058 0.000 0.989 129 E CA 0.538 56.911 56.400 -0.044 0.000 0.800 129 E CB -0.048 29.612 29.700 -0.067 0.000 0.746 129 E HN 0.043 nan 8.360 nan 0.000 0.452 130 L N 0.624 121.796 121.223 -0.084 0.000 2.056 130 L HA -0.135 4.203 4.340 -0.002 0.000 0.207 130 L C 2.172 178.998 176.870 -0.072 0.000 1.078 130 L CA 1.458 56.244 54.840 -0.089 0.000 0.749 130 L CB -0.614 41.371 42.059 -0.124 0.000 0.901 130 L HN 0.243 nan 8.230 nan 0.000 0.433 131 C N -1.308 117.937 119.300 -0.091 0.000 2.456 131 C HA -0.054 4.404 4.460 -0.002 0.000 0.279 131 C C 2.840 177.836 174.990 0.010 0.000 1.427 131 C CA 0.442 59.427 59.018 -0.055 0.000 1.778 131 C CB -1.033 26.676 27.740 -0.052 0.000 1.842 131 C HN 0.484 nan 8.230 nan 0.000 0.531 132 R N 1.342 121.845 120.500 0.005 0.000 2.127 132 R HA -0.048 4.291 4.340 -0.002 0.000 0.217 132 R C 2.173 178.476 176.300 0.005 0.000 1.074 132 R CA 1.061 57.167 56.100 0.011 0.000 0.991 132 R CB -0.138 30.166 30.300 0.006 0.000 0.895 132 R HN 0.487 nan 8.270 nan 0.000 0.450 133 K N -0.886 119.511 120.400 -0.005 0.000 2.167 133 K HA -0.004 4.315 4.320 -0.002 0.000 0.203 133 K C 0.160 176.769 176.600 0.016 0.000 1.052 133 K CA 1.151 57.438 56.287 0.001 0.000 0.956 133 K CB 0.335 32.828 32.500 -0.012 0.000 0.735 133 K HN 0.049 nan 8.250 nan 0.000 0.451 134 T N -1.116 113.448 114.554 0.017 0.000 2.731 134 T HA 0.296 4.644 4.350 -0.002 0.000 0.300 134 T C -1.994 172.722 174.700 0.026 0.000 1.283 134 T CA -0.864 61.257 62.100 0.036 0.000 1.005 134 T CB 0.645 69.551 68.868 0.063 0.000 1.420 134 T HN 0.032 nan 8.240 nan 0.000 0.503 135 L N 2.381 123.620 121.223 0.026 0.000 2.418 135 L HA 0.552 4.891 4.340 -0.002 0.000 0.274 135 L C -0.885 176.046 176.870 0.101 0.000 1.135 135 L CA 0.075 54.897 54.840 -0.029 0.000 0.870 135 L CB -0.764 41.168 42.059 -0.212 0.000 1.154 135 L HN 0.724 nan 8.230 nan 0.000 0.462 136 C N 3.286 122.628 119.300 0.071 0.000 2.498 136 C HA 0.842 5.300 4.460 -0.002 0.000 0.316 136 C C 0.200 175.284 174.990 0.157 0.000 1.209 136 C CA -0.532 58.557 59.018 0.118 0.000 1.518 136 C CB 1.391 29.076 27.740 -0.092 0.000 2.147 136 C HN 0.920 nan 8.230 nan 0.000 0.483 137 T N 0.049 114.744 114.554 0.235 0.000 2.907 137 T HA 0.485 4.833 4.350 -0.002 0.000 0.292 137 T C -0.785 174.003 174.700 0.147 0.000 1.043 137 T CA -0.636 61.583 62.100 0.198 0.000 1.003 137 T CB 1.033 70.055 68.868 0.256 0.000 1.084 137 T HN 0.593 nan 8.240 nan 0.000 0.483 138 N N 2.266 121.033 118.700 0.111 0.000 2.520 138 N HA 0.342 5.081 4.740 -0.002 0.000 0.273 138 N C 0.485 175.948 175.510 -0.079 0.000 1.155 138 N CA -0.158 52.916 53.050 0.040 0.000 0.967 138 N CB 1.585 40.088 38.487 0.028 0.000 1.092 138 N HN 0.942 nan 8.380 nan 0.000 0.457 139 T N -2.963 111.492 114.554 -0.165 0.000 2.936 139 T HA 0.278 4.627 4.350 -0.002 0.000 0.282 139 T C 1.651 176.093 174.700 -0.430 0.000 1.003 139 T CA -0.812 61.067 62.100 -0.370 0.000 1.005 139 T CB 0.791 69.522 68.868 -0.229 0.000 1.097 139 T HN 0.186 nan 8.240 nan 0.000 0.532 140 V N -1.066 118.397 119.914 -0.751 0.000 2.626 140 V HA -0.007 4.112 4.120 -0.002 0.000 0.252 140 V C 1.650 177.690 176.094 -0.091 0.000 1.067 140 V CA 1.349 63.353 62.300 -0.493 0.000 1.081 140 V CB -1.635 29.823 31.823 -0.608 0.000 0.686 140 V HN 1.006 nan 8.190 nan 0.000 0.468 141 H N 0.779 119.897 119.070 0.080 0.000 2.505 141 H HA 0.537 5.092 4.556 -0.002 0.000 0.289 141 H C 1.598 176.949 175.328 0.037 0.000 1.052 141 H CA 0.236 56.333 56.048 0.082 0.000 1.156 141 H CB 0.497 30.260 29.762 0.002 0.000 1.507 141 H HN 0.630 nan 8.280 nan 0.000 0.548 142 G N 0.198 109.091 108.800 0.155 0.000 2.144 142 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.218 142 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.218 142 G C 0.632 175.587 174.900 0.092 0.000 0.988 142 G CA -0.147 45.028 45.100 0.126 0.000 0.659 142 G HN 0.660 nan 8.290 nan 0.000 0.522 143 G N -0.823 108.025 108.800 0.080 0.000 2.531 143 G HA2 0.766 4.725 3.960 -0.002 0.000 0.281 143 G HA3 0.766 4.725 3.960 -0.002 0.000 0.281 143 G C -0.329 174.612 174.900 0.069 0.000 1.382 143 G CA -0.294 44.866 45.100 0.101 0.000 1.045 143 G HN 1.237 nan 8.290 nan 0.000 0.533 144 I N -1.439 119.206 120.570 0.125 0.000 2.644 144 I HA 0.428 4.596 4.170 -0.002 0.000 0.291 144 I C -1.231 175.042 176.117 0.261 0.000 1.180 144 I CA -0.847 60.517 61.300 0.107 0.000 1.040 144 I CB 1.912 39.919 38.000 0.012 0.000 1.255 144 I HN 0.611 nan 8.210 nan 0.000 0.422 145 H N 7.101 126.281 119.070 0.184 0.000 2.467 145 H HA 0.558 5.113 4.556 -0.003 0.000 0.326 145 H C -0.717 174.700 175.328 0.149 0.000 1.094 145 H CA -0.895 55.220 56.048 0.112 0.000 1.253 145 H CB 1.689 31.458 29.762 0.012 0.000 1.439 145 H HN 0.359 nan 8.280 nan 0.000 0.479 146 I N 4.419 125.140 120.570 0.251 0.000 2.382 146 I HA 0.122 4.291 4.170 -0.002 0.000 0.285 146 I C -0.938 175.267 176.117 0.147 0.000 1.007 146 I CA -0.709 60.723 61.300 0.221 0.000 1.142 146 I CB 0.756 38.886 38.000 0.215 0.000 1.289 146 I HN 0.488 nan 8.210 nan 0.000 0.453 147 Y N 5.873 126.217 120.300 0.074 0.000 2.327 147 Y HA 0.493 5.042 4.550 -0.002 0.000 0.336 147 Y C 0.404 176.334 175.900 0.050 0.000 1.035 147 Y CA -0.667 57.462 58.100 0.048 0.000 1.165 147 Y CB 1.471 39.964 38.460 0.055 0.000 1.181 147 Y HN 0.364 nan 8.280 nan 0.000 0.494 148 V N 1.934 121.958 119.914 0.182 0.000 3.078 148 V HA 0.688 4.806 4.120 -0.002 0.000 0.311 148 V C -1.080 175.098 176.094 0.140 0.000 1.138 148 V CA -1.429 60.958 62.300 0.146 0.000 1.007 148 V CB 2.066 33.952 31.823 0.106 0.000 1.045 148 V HN 0.587 nan 8.190 nan 0.000 0.432 149 L N 2.092 123.397 121.223 0.136 0.000 2.334 149 L HA 0.874 5.212 4.340 -0.002 0.000 0.275 149 L C 0.193 177.117 176.870 0.090 0.000 1.036 149 L CA -0.288 54.626 54.840 0.123 0.000 0.807 149 L CB 1.721 43.862 42.059 0.137 0.000 1.231 149 L HN 0.930 nan 8.230 nan 0.000 0.438 150 S N 0.169 115.915 115.700 0.076 0.000 2.541 150 S HA 0.305 4.773 4.470 -0.002 0.000 0.271 150 S C 0.231 174.868 174.600 0.062 0.000 1.133 150 S CA -0.705 57.543 58.200 0.080 0.000 0.876 150 S CB 1.546 64.813 63.200 0.112 0.000 1.105 150 S HN 0.742 nan 8.310 nan 0.000 0.470 151 N N 1.390 120.123 118.700 0.056 0.000 2.381 151 N HA -0.048 4.690 4.740 -0.002 0.000 0.182 151 N C -0.564 174.979 175.510 0.055 0.000 1.025 151 N CA 0.727 53.795 53.050 0.030 0.000 0.888 151 N CB 0.146 38.651 38.487 0.029 0.000 0.965 151 N HN 0.466 nan 8.380 nan 0.000 0.438 152 D N 0.472 120.948 120.400 0.128 0.000 2.505 152 D HA 0.326 4.965 4.640 -0.002 0.000 0.250 152 D C -1.081 175.443 176.300 0.374 0.000 1.164 152 D CA -0.523 53.615 54.000 0.230 0.000 0.870 152 D CB 0.787 41.711 40.800 0.207 0.000 1.160 152 D HN 0.132 nan 8.370 nan 0.000 0.549 153 I N -0.069 120.694 120.570 0.323 0.000 2.969 153 I HA 0.756 4.924 4.170 -0.002 0.000 0.307 153 I C -2.734 173.373 176.117 -0.016 0.000 1.149 153 I CA -2.491 58.870 61.300 0.102 0.000 1.008 153 I CB 2.690 40.696 38.000 0.009 0.000 1.232 153 I HN 0.014 nan 8.210 nan 0.000 0.435 154 P HA 0.294 nan 4.420 nan 0.000 0.276 154 P C -2.376 174.915 177.300 -0.015 0.000 1.244 154 P CA -1.609 61.131 63.100 -0.599 0.000 0.801 154 P CB 0.295 31.327 31.700 -1.114 0.000 1.006 155 P HA 0.056 nan 4.420 nan 0.000 0.249 155 P C -0.132 177.307 177.300 0.232 0.000 1.229 155 P CA 0.980 64.145 63.100 0.108 0.000 0.788 155 P CB 0.097 31.795 31.700 -0.003 0.000 1.072 156 H N -0.355 118.768 119.070 0.088 0.000 3.068 156 H HA 0.263 4.817 4.556 -0.003 0.000 0.342 156 H C -0.556 174.765 175.328 -0.011 0.000 1.284 156 H CA -1.068 55.022 56.048 0.070 0.000 1.181 156 H CB 1.474 31.239 29.762 0.004 0.000 1.898 156 H HN -0.232 nan 8.280 nan 0.000 0.540 157 K N 3.306 123.408 120.400 -0.497 0.000 2.494 157 K HA 0.166 4.484 4.320 -0.002 0.000 0.273 157 K C -0.643 175.773 176.600 -0.306 0.000 0.970 157 K CA 0.346 56.397 56.287 -0.393 0.000 0.963 157 K CB 0.466 32.726 32.500 -0.401 0.000 0.913 157 K HN 0.435 nan 8.250 nan 0.000 0.502 158 I N 2.387 122.825 120.570 -0.220 0.000 2.420 158 I HA 0.161 4.329 4.170 -0.002 0.000 0.282 158 I C -1.067 174.974 176.117 -0.127 0.000 1.019 158 I CA -0.943 60.267 61.300 -0.150 0.000 1.130 158 I CB 1.369 39.280 38.000 -0.147 0.000 1.262 158 I HN 0.586 nan 8.210 nan 0.000 0.454 159 N N 7.528 126.170 118.700 -0.097 0.000 2.576 159 N HA 0.443 5.182 4.740 -0.002 0.000 0.269 159 N C -2.549 172.934 175.510 -0.045 0.000 1.058 159 N CA -1.010 51.993 53.050 -0.077 0.000 0.860 159 N CB 1.810 40.246 38.487 -0.085 0.000 1.249 159 N HN 0.354 nan 8.380 nan 0.000 0.525 160 P HA 0.310 nan 4.420 nan 0.000 0.285 160 P C 0.554 177.823 177.300 -0.053 0.000 1.269 160 P CA -0.710 62.371 63.100 -0.032 0.000 0.844 160 P CB 1.981 33.680 31.700 -0.003 0.000 1.094 161 L N -0.109 121.086 121.223 -0.047 0.000 2.102 161 L HA 0.208 4.547 4.340 -0.002 0.000 0.202 161 L C 0.096 176.803 176.870 -0.272 0.000 1.076 161 L CA 1.194 55.963 54.840 -0.118 0.000 0.761 161 L CB 0.009 42.051 42.059 -0.028 0.000 0.921 161 L HN 0.266 nan 8.230 nan 0.000 0.444 162 F N -0.414 119.572 119.950 0.060 0.000 2.563 162 F HA 0.391 4.916 4.527 -0.003 0.000 0.316 162 F C -0.072 175.723 175.800 -0.008 0.000 1.076 162 F CA -0.748 57.286 58.000 0.057 0.000 0.921 162 F CB 1.778 40.864 39.000 0.144 0.000 1.209 162 F HN -0.127 nan 8.300 nan 0.000 0.462 163 E N 0.799 121.081 120.200 0.136 0.000 2.263 163 E HA 0.479 4.827 4.350 -0.002 0.000 0.264 163 E C -1.366 175.227 176.600 -0.011 0.000 0.923 163 E CA -1.077 55.350 56.400 0.046 0.000 0.802 163 E CB 2.864 32.571 29.700 0.013 0.000 1.228 163 E HN 0.508 nan 8.360 nan 0.000 0.417 164 E N 1.648 121.825 120.200 -0.038 0.000 2.287 164 E HA 0.169 4.518 4.350 -0.002 0.000 0.274 164 E C -1.226 175.344 176.600 -0.051 0.000 0.896 164 E CA -0.429 55.924 56.400 -0.078 0.000 0.788 164 E CB 0.631 30.256 29.700 -0.124 0.000 1.244 164 E HN 0.657 nan 8.360 nan 0.000 0.408 165 N N 2.956 121.627 118.700 -0.049 0.000 2.721 165 N HA -0.259 4.480 4.740 -0.002 0.000 0.249 165 N C 0.579 176.073 175.510 -0.027 0.000 1.072 165 N CA 1.226 54.254 53.050 -0.036 0.000 0.710 165 N CB -1.033 37.432 38.487 -0.036 0.000 0.993 165 N HN 0.915 nan 8.380 nan 0.000 0.547 166 G N -1.167 107.619 108.800 -0.023 0.000 2.143 166 G HA2 -0.374 3.585 3.960 -0.002 0.000 0.249 166 G HA3 -0.374 3.585 3.960 -0.002 0.000 0.249 166 G C -0.053 174.839 174.900 -0.013 0.000 0.981 166 G CA 0.694 45.784 45.100 -0.017 0.000 0.665 166 G HN 0.618 nan 8.290 nan 0.000 0.528 167 K N 0.276 120.668 120.400 -0.013 0.000 2.378 167 K HA 0.588 4.907 4.320 -0.002 0.000 0.252 167 K C 0.722 177.325 176.600 0.004 0.000 0.931 167 K CA -0.266 56.016 56.287 -0.007 0.000 0.794 167 K CB 1.271 33.764 32.500 -0.012 0.000 1.181 167 K HN 0.384 nan 8.250 nan 0.000 0.425 168 G N 3.366 112.173 108.800 0.011 0.000 2.365 168 G HA2 0.237 4.196 3.960 -0.002 0.000 0.249 168 G HA3 0.237 4.196 3.960 -0.002 0.000 0.249 168 G C 0.631 175.560 174.900 0.049 0.000 1.288 168 G CA -0.287 44.830 45.100 0.029 0.000 0.887 168 G HN 0.752 nan 8.290 nan 0.000 0.524 169 I N 0.388 121.014 120.570 0.092 0.000 4.338 169 I HA 0.546 4.715 4.170 -0.002 0.000 0.329 169 I C -0.221 176.011 176.117 0.192 0.000 1.378 169 I CA -0.299 61.080 61.300 0.131 0.000 1.170 169 I CB 0.505 38.582 38.000 0.129 0.000 1.206 169 I HN 0.356 nan 8.210 nan 0.000 0.432 170 I N 1.565 122.217 120.570 0.137 0.000 2.743 170 I HA 0.467 4.635 4.170 -0.002 0.000 0.292 170 I C -2.114 173.975 176.117 -0.047 0.000 1.343 170 I CA -0.029 61.263 61.300 -0.014 0.000 1.038 170 I CB 2.591 40.464 38.000 -0.212 0.000 1.311 170 I HN -0.025 nan 8.210 nan 0.000 0.426 171 D N 6.284 126.614 120.400 -0.117 0.000 2.248 171 D HA 0.419 5.058 4.640 -0.002 0.000 0.246 171 D C -0.699 175.494 176.300 -0.178 0.000 1.027 171 D CA -0.208 53.721 54.000 -0.118 0.000 0.853 171 D CB 2.829 43.564 40.800 -0.108 0.000 1.243 171 D HN 0.347 nan 8.370 nan 0.000 0.462 172 L N 2.701 123.822 121.223 -0.170 0.000 2.255 172 L HA 0.206 4.545 4.340 -0.002 0.000 0.289 172 L C -0.580 176.162 176.870 -0.214 0.000 1.046 172 L CA -0.234 54.489 54.840 -0.195 0.000 0.816 172 L CB 0.701 42.652 42.059 -0.181 0.000 1.197 172 L HN 0.108 nan 8.230 nan 0.000 0.427 173 Q N 3.895 123.557 119.800 -0.229 0.000 2.377 173 Q HA 0.330 4.668 4.340 -0.002 0.000 0.249 173 Q C -0.295 175.585 176.000 -0.200 0.000 1.005 173 Q CA 0.060 55.727 55.803 -0.228 0.000 0.912 173 Q CB 1.521 30.095 28.738 -0.273 0.000 1.223 173 Q HN 0.816 nan 8.270 nan 0.000 0.459 174 S N 1.962 117.554 115.700 -0.178 0.000 3.986 174 S HA 0.479 4.947 4.470 -0.002 0.000 0.228 174 S C -0.596 173.953 174.600 -0.085 0.000 1.044 174 S CA -0.444 57.656 58.200 -0.168 0.000 1.556 174 S CB 0.159 63.270 63.200 -0.149 0.000 1.056 174 S HN 0.475 nan 8.310 nan 0.000 0.715 175 Y N 2.465 122.799 120.300 0.056 0.000 2.578 175 Y HA 0.155 4.704 4.550 -0.003 0.000 0.339 175 Y C 1.199 177.199 175.900 0.168 0.000 1.231 175 Y CA 1.571 59.765 58.100 0.157 0.000 1.461 175 Y CB -0.208 38.374 38.460 0.204 0.000 1.323 175 Y HN 0.806 nan 8.280 nan 0.000 0.590 176 N N -0.906 118.030 118.700 0.393 0.000 2.776 176 N HA -0.199 4.539 4.740 -0.002 0.000 0.250 176 N C -1.090 174.644 175.510 0.374 0.000 1.112 176 N CA 0.599 53.835 53.050 0.311 0.000 0.733 176 N CB -1.072 37.632 38.487 0.362 0.000 1.097 176 N HN 0.576 nan 8.380 nan 0.000 0.558 177 S N -1.279 114.647 115.700 0.376 0.000 2.615 177 S HA 0.795 5.263 4.470 -0.002 0.000 0.269 177 S C -1.134 173.558 174.600 0.153 0.000 1.161 177 S CA -0.959 57.348 58.200 0.178 0.000 0.817 177 S CB 1.978 65.127 63.200 -0.085 0.000 1.131 177 S HN 0.499 nan 8.310 nan 0.000 0.467 178 Y N -1.274 118.989 120.300 -0.062 0.000 2.689 178 Y HA 0.857 5.407 4.550 0.000 0.000 0.333 178 Y C -1.014 174.723 175.900 -0.272 0.000 1.190 178 Y CA -1.188 56.812 58.100 -0.167 0.000 1.063 178 Y CB 0.730 39.056 38.460 -0.223 0.000 1.294 178 Y HN 1.037 nan 8.280 nan 0.000 0.466 179 V N -0.106 119.761 119.914 -0.078 0.000 2.823 179 V HA 0.667 4.786 4.120 -0.002 0.000 0.312 179 V C -0.643 175.306 176.094 -0.241 0.000 1.072 179 V CA -1.199 60.954 62.300 -0.246 0.000 0.937 179 V CB 1.586 32.984 31.823 -0.707 0.000 1.013 179 V HN 0.873 nan 8.190 nan 0.000 0.430 180 L N 3.239 124.238 121.223 -0.373 0.000 2.483 180 L HA 0.581 4.920 4.340 -0.002 0.000 0.276 180 L C 1.151 177.491 176.870 -0.884 0.000 1.213 180 L CA 1.629 56.049 54.840 -0.700 0.000 0.843 180 L CB 0.568 42.086 42.059 -0.901 0.000 1.107 180 L HN 1.095 nan 8.230 nan 0.000 0.487 181 G N 2.710 110.917 108.800 -0.988 0.000 2.425 181 G HA2 0.419 4.378 3.960 -0.002 0.000 0.302 181 G HA3 0.419 4.378 3.960 -0.002 0.000 0.302 181 G C -0.764 173.824 174.900 -0.519 0.000 1.159 181 G CA -0.829 43.656 45.100 -1.024 0.000 0.865 181 G HN 0.429 nan 8.290 nan 0.000 0.515 182 L N 1.310 122.510 121.223 -0.038 0.000 2.706 182 L HA 0.262 4.601 4.340 -0.002 0.000 0.282 182 L C 1.643 178.699 176.870 0.309 0.000 1.219 182 L CA 2.051 56.962 54.840 0.118 0.000 0.935 182 L CB 0.241 42.262 42.059 -0.063 0.000 1.204 182 L HN 1.329 nan 8.230 nan 0.000 0.491 183 G N 2.365 111.329 108.800 0.274 0.000 2.232 183 G HA2 -0.239 3.719 3.960 -0.002 0.000 0.226 183 G HA3 -0.239 3.719 3.960 -0.002 0.000 0.226 183 G C 0.523 175.569 174.900 0.244 0.000 0.996 183 G CA 0.148 45.449 45.100 0.335 0.000 0.626 183 G HN 0.711 nan 8.290 nan 0.000 0.509 184 S N 0.176 115.993 115.700 0.194 0.000 2.576 184 S HA 0.566 5.034 4.470 -0.002 0.000 0.276 184 S C 0.397 175.103 174.600 0.176 0.000 1.339 184 S CA 0.424 58.705 58.200 0.135 0.000 1.039 184 S CB 1.382 64.573 63.200 -0.014 0.000 0.902 184 S HN 0.737 nan 8.310 nan 0.000 0.516 185 c N 1.877 120.521 118.600 0.074 0.000 2.971 185 c HA 0.838 5.407 4.570 -0.002 0.000 0.310 185 c C -0.260 173.788 174.090 -0.071 0.000 1.285 185 c CA -0.631 55.686 56.329 -0.021 0.000 1.593 185 c CB 1.454 43.928 42.510 -0.060 0.000 2.076 185 c HN 0.607 nan 8.230 nan 0.000 0.472 186 V N 1.651 121.447 119.914 -0.198 0.000 2.686 186 V HA 0.386 4.504 4.120 -0.002 0.000 0.306 186 V C -0.564 175.267 176.094 -0.438 0.000 1.065 186 V CA -0.417 61.723 62.300 -0.266 0.000 0.894 186 V CB 1.934 33.587 31.823 -0.284 0.000 1.004 186 V HN 0.894 nan 8.190 nan 0.000 0.424 187 N N 2.809 121.354 118.700 -0.258 0.000 2.408 187 N HA 0.233 4.971 4.740 -0.002 0.000 0.257 187 N C 0.924 176.329 175.510 -0.174 0.000 1.064 187 N CA -0.465 52.461 53.050 -0.206 0.000 0.952 187 N CB 0.522 39.013 38.487 0.007 0.000 1.093 187 N HN 0.703 nan 8.380 nan 0.000 0.490 188 H N 2.818 121.956 119.070 0.113 0.000 2.545 188 H HA -0.091 4.464 4.556 -0.002 0.000 0.282 188 H C 1.665 177.083 175.328 0.149 0.000 1.020 188 H CA 0.359 56.540 56.048 0.222 0.000 1.243 188 H CB 0.275 30.280 29.762 0.405 0.000 1.377 188 H HN 0.544 nan 8.280 nan 0.000 0.581 189 L N 0.985 122.276 121.223 0.114 0.000 2.129 189 L HA -0.190 4.149 4.340 -0.002 0.000 0.212 189 L C 1.281 177.989 176.870 -0.270 0.000 1.087 189 L CA 1.882 56.670 54.840 -0.086 0.000 0.757 189 L CB -0.468 41.477 42.059 -0.189 0.000 0.896 189 L HN 0.204 nan 8.230 nan 0.000 0.434 190 H N -2.650 116.462 119.070 0.069 0.000 2.529 190 H HA 0.246 4.801 4.556 -0.002 0.000 0.277 190 H C 0.667 176.044 175.328 0.081 0.000 1.004 190 H CA -0.335 55.747 56.048 0.056 0.000 1.167 190 H CB -0.330 29.445 29.762 0.022 0.000 1.445 190 H HN 0.228 nan 8.280 nan 0.000 0.554 191 C N 1.210 120.622 119.300 0.186 0.000 2.601 191 C HA 0.117 4.576 4.460 -0.002 0.000 0.409 191 C C 2.009 177.072 174.990 0.122 0.000 1.293 191 C CA 0.406 59.541 59.018 0.195 0.000 2.101 191 C CB 0.826 28.751 27.740 0.308 0.000 2.639 191 C HN 0.703 nan 8.230 nan 0.000 0.592 192 T N -1.631 112.981 114.554 0.096 0.000 3.026 192 T HA 0.052 4.400 4.350 -0.002 0.000 0.245 192 T C 0.773 175.489 174.700 0.026 0.000 1.004 192 T CA 0.582 62.716 62.100 0.056 0.000 1.069 192 T CB -0.583 68.317 68.868 0.053 0.000 1.005 192 T HN 0.779 nan 8.240 nan 0.000 0.472 193 T N 1.351 115.918 114.554 0.022 0.000 2.937 193 T HA 0.084 4.433 4.350 -0.002 0.000 0.316 193 T C 0.295 174.956 174.700 -0.065 0.000 1.079 193 T CA -0.194 61.896 62.100 -0.018 0.000 1.131 193 T CB 0.389 69.245 68.868 -0.019 0.000 1.000 193 T HN 0.109 nan 8.240 nan 0.000 0.549 194 D N 1.099 121.455 120.400 -0.073 0.000 2.340 194 D HA 0.041 4.680 4.640 -0.002 0.000 0.220 194 D C 1.426 177.632 176.300 -0.157 0.000 1.039 194 D CA 0.160 54.100 54.000 -0.099 0.000 0.866 194 D CB 0.221 40.978 40.800 -0.071 0.000 0.913 194 D HN 0.518 nan 8.370 nan 0.000 0.523 195 K N 0.235 120.527 120.400 -0.181 0.000 2.504 195 K HA -0.036 4.282 4.320 -0.002 0.000 0.195 195 K C 0.271 176.572 176.600 -0.499 0.000 1.036 195 K CA 0.023 56.157 56.287 -0.256 0.000 0.984 195 K CB -0.163 32.223 32.500 -0.190 0.000 0.788 195 K HN 0.031 nan 8.250 nan 0.000 0.488 196 C N 1.501 120.499 119.300 -0.504 0.000 2.373 196 C HA 0.343 4.801 4.460 -0.002 0.000 0.354 196 C C -1.541 173.158 174.990 -0.486 0.000 1.249 196 C CA -2.221 56.422 59.018 -0.625 0.000 1.784 196 C CB 0.374 27.991 27.740 -0.205 0.000 2.408 196 C HN 0.337 nan 8.230 nan 0.000 0.542 197 P HA 0.015 nan 4.420 nan 0.000 0.226 197 P C 0.485 177.340 177.300 -0.742 0.000 1.153 197 P CA 1.218 63.757 63.100 -0.934 0.000 0.777 197 P CB 0.077 30.801 31.700 -1.627 0.000 0.794 198 W N -0.338 120.942 121.300 -0.033 0.000 2.506 198 W HA 0.332 4.990 4.660 -0.003 0.000 0.394 198 W C 0.181 176.755 176.519 0.092 0.000 0.920 198 W CA -0.834 56.529 57.345 0.030 0.000 2.221 198 W CB -0.624 28.900 29.460 0.106 0.000 1.197 198 W HN -0.061 nan 8.180 nan 0.000 0.627 199 K N 2.014 122.511 120.400 0.162 0.000 2.491 199 K HA -0.082 4.237 4.320 -0.002 0.000 0.279 199 K C 0.731 177.407 176.600 0.126 0.000 1.026 199 K CA 1.232 57.604 56.287 0.143 0.000 1.070 199 K CB 0.289 32.816 32.500 0.044 0.000 0.887 199 K HN 0.236 nan 8.250 nan 0.000 0.481 200 E N 1.044 121.313 120.200 0.116 0.000 3.413 200 E HA -0.270 4.079 4.350 -0.002 0.000 0.300 200 E C -0.944 175.699 176.600 0.072 0.000 0.891 200 E CA 0.811 57.241 56.400 0.049 0.000 1.050 200 E CB -0.832 28.880 29.700 0.020 0.000 1.534 200 E HN 0.699 nan 8.360 nan 0.000 0.436 201 Q N 0.410 120.302 119.800 0.153 0.000 2.230 201 Q HA 0.315 4.654 4.340 -0.002 0.000 0.253 201 Q C 0.011 176.111 176.000 0.167 0.000 0.919 201 Q CA -0.427 55.467 55.803 0.151 0.000 0.908 201 Q CB 1.032 29.884 28.738 0.190 0.000 1.245 201 Q HN 0.164 nan 8.270 nan 0.000 0.437 202 N N 2.533 121.299 118.700 0.110 0.000 2.671 202 N HA 0.051 4.790 4.740 -0.002 0.000 0.274 202 N C -1.717 173.896 175.510 0.171 0.000 1.188 202 N CA 0.042 53.153 53.050 0.102 0.000 1.065 202 N CB 0.188 38.709 38.487 0.057 0.000 1.415 202 N HN 0.526 nan 8.380 nan 0.000 0.511 203 Y N 1.532 121.853 120.300 0.034 0.000 2.441 203 Y HA 0.253 4.802 4.550 -0.001 0.000 0.334 203 Y C -1.288 174.639 175.900 0.045 0.000 1.061 203 Y CA -0.836 57.260 58.100 -0.007 0.000 1.032 203 Y CB 1.679 40.087 38.460 -0.086 0.000 1.266 203 Y HN 0.079 nan 8.280 nan 0.000 0.441 204 T N 4.663 118.964 114.554 -0.422 0.000 2.797 204 T HA 0.503 4.852 4.350 -0.002 0.000 0.279 204 T C -0.337 173.970 174.700 -0.656 0.000 0.991 204 T CA -0.522 61.306 62.100 -0.453 0.000 0.979 204 T CB 1.267 69.989 68.868 -0.243 0.000 0.943 204 T HN 0.721 nan 8.240 nan 0.000 0.444 205 T N -0.659 113.601 114.554 -0.491 0.000 2.888 205 T HA 0.794 5.143 4.350 -0.002 0.000 0.288 205 T C -0.442 174.093 174.700 -0.274 0.000 1.063 205 T CA -0.686 61.194 62.100 -0.366 0.000 1.010 205 T CB 0.969 69.639 68.868 -0.331 0.000 1.214 205 T HN 0.676 nan 8.240 nan 0.000 0.533 206 c N -0.109 118.345 118.600 -0.242 0.000 2.971 206 c HA 0.649 5.218 4.570 -0.002 0.000 0.310 206 c C -1.062 172.847 174.090 -0.303 0.000 1.285 206 c CA -1.148 55.064 56.329 -0.194 0.000 1.593 206 c CB 0.721 43.195 42.510 -0.059 0.000 2.076 206 c HN 0.926 nan 8.230 nan 0.000 0.472 207 Y N 1.658 121.923 120.300 -0.058 0.000 2.402 207 Y HA 0.485 5.033 4.550 -0.002 0.000 0.333 207 Y C 1.209 177.080 175.900 -0.048 0.000 1.076 207 Y CA 0.384 58.451 58.100 -0.055 0.000 1.299 207 Y CB 0.717 39.151 38.460 -0.044 0.000 1.197 207 Y HN 0.803 nan 8.280 nan 0.000 0.517 208 T N 0.569 115.148 114.554 0.042 0.000 2.864 208 T HA 0.557 4.906 4.350 -0.002 0.000 0.299 208 T C -0.814 173.862 174.700 -0.040 0.000 1.166 208 T CA -1.185 60.905 62.100 -0.018 0.000 1.007 208 T CB 0.883 69.736 68.868 -0.024 0.000 1.219 208 T HN 0.461 nan 8.240 nan 0.000 0.506 209 L N 2.421 123.583 121.223 -0.101 0.000 2.499 209 L HA 0.150 4.488 4.340 -0.002 0.000 0.273 209 L C 1.264 178.134 176.870 0.001 0.000 1.195 209 L CA -0.464 54.324 54.840 -0.087 0.000 0.882 209 L CB 0.208 42.197 42.059 -0.118 0.000 1.133 209 L HN 0.793 nan 8.230 nan 0.000 0.483 210 Y N 4.135 124.399 120.300 -0.060 0.000 2.263 210 Y HA -0.209 4.339 4.550 -0.003 0.000 0.292 210 Y C 1.670 177.546 175.900 -0.041 0.000 1.130 210 Y CA 2.075 60.152 58.100 -0.038 0.000 1.179 210 Y CB 0.254 38.701 38.460 -0.022 0.000 0.998 210 Y HN 0.904 nan 8.280 nan 0.000 0.532 211 N N -1.249 117.492 118.700 0.069 0.000 3.342 211 N HA 0.063 4.802 4.740 -0.002 0.000 0.211 211 N C -0.744 174.748 175.510 -0.030 0.000 1.380 211 N CA 0.349 53.377 53.050 -0.036 0.000 1.192 211 N CB -0.114 38.394 38.487 0.035 0.000 1.060 211 N HN 0.242 nan 8.380 nan 0.000 0.743 212 E N 0.123 120.314 120.200 -0.013 0.000 2.378 212 E HA 0.392 4.740 4.350 -0.002 0.000 0.265 212 E C -1.009 175.529 176.600 -0.102 0.000 0.932 212 E CA -0.994 55.377 56.400 -0.048 0.000 0.795 212 E CB 1.666 31.347 29.700 -0.032 0.000 1.296 212 E HN 0.243 nan 8.360 nan 0.000 0.438 213 L N 2.014 123.138 121.223 -0.164 0.000 2.477 213 L HA 0.159 4.497 4.340 -0.002 0.000 0.272 213 L C -0.062 176.669 176.870 -0.232 0.000 1.157 213 L CA 0.615 55.251 54.840 -0.341 0.000 0.889 213 L CB -0.323 41.478 42.059 -0.430 0.000 1.158 213 L HN 0.586 nan 8.230 nan 0.000 0.473 214 K N 3.439 123.716 120.400 -0.205 0.000 2.480 214 K HA 0.499 4.818 4.320 -0.002 0.000 0.258 214 K C -0.886 175.773 176.600 0.097 0.000 0.990 214 K CA -0.910 55.365 56.287 -0.021 0.000 0.857 214 K CB 1.340 33.841 32.500 0.002 0.000 1.384 214 K HN 0.445 nan 8.250 nan 0.000 0.446 215 E N 1.118 121.417 120.200 0.165 0.000 2.415 215 E HA 0.050 4.399 4.350 -0.002 0.000 0.262 215 E C -0.239 176.408 176.600 0.077 0.000 1.038 215 E CA -0.094 56.370 56.400 0.107 0.000 0.921 215 E CB 0.552 30.241 29.700 -0.019 0.000 0.950 215 E HN 0.317 nan 8.360 nan 0.000 0.438 216 I N 2.329 122.935 120.570 0.059 0.000 2.517 216 I HA -0.052 4.117 4.170 -0.002 0.000 0.285 216 I C 0.694 176.878 176.117 0.113 0.000 1.106 216 I CA 0.467 61.820 61.300 0.088 0.000 1.402 216 I CB 0.651 38.704 38.000 0.089 0.000 1.399 216 I HN 0.290 nan 8.210 nan 0.000 0.535 217 S N 6.024 121.783 115.700 0.097 0.000 2.638 217 S HA 0.427 4.896 4.470 -0.002 0.000 0.298 217 S C -0.331 174.320 174.600 0.085 0.000 1.111 217 S CA -0.878 57.369 58.200 0.079 0.000 1.027 217 S CB 1.246 64.478 63.200 0.054 0.000 1.064 217 S HN 0.532 nan 8.310 nan 0.000 0.525 218 K N 2.019 122.461 120.400 0.069 0.000 2.249 218 K HA 0.520 4.839 4.320 -0.002 0.000 0.280 218 K C -0.500 176.132 176.600 0.053 0.000 1.033 218 K CA -0.387 55.939 56.287 0.065 0.000 0.946 218 K CB 0.664 33.196 32.500 0.053 0.000 1.005 218 K HN 0.537 nan 8.250 nan 0.000 0.469 219 V N -0.048 119.902 119.914 0.060 0.000 3.102 219 V HA 0.469 4.588 4.120 -0.002 0.000 0.312 219 V C -1.008 175.125 176.094 0.065 0.000 1.135 219 V CA -1.100 61.231 62.300 0.052 0.000 1.022 219 V CB 1.833 33.686 31.823 0.050 0.000 1.056 219 V HN 0.810 nan 8.190 nan 0.000 0.436 220 D N 1.572 122.008 120.400 0.059 0.000 2.352 220 D HA 0.177 4.816 4.640 -0.002 0.000 0.245 220 D C 0.598 176.962 176.300 0.107 0.000 1.224 220 D CA -0.113 53.933 54.000 0.076 0.000 0.879 220 D CB 1.360 42.194 40.800 0.056 0.000 1.057 220 D HN 0.688 nan 8.370 nan 0.000 0.491 221 L N 5.469 126.782 121.223 0.150 0.000 2.072 221 L HA -0.040 4.299 4.340 -0.002 0.000 0.205 221 L C 1.982 178.996 176.870 0.239 0.000 1.079 221 L CA 1.623 56.582 54.840 0.198 0.000 0.752 221 L CB -0.247 41.958 42.059 0.243 0.000 0.906 221 L HN 0.304 nan 8.230 nan 0.000 0.436 222 K N -0.939 119.594 120.400 0.223 0.000 2.097 222 K HA -0.155 4.163 4.320 -0.002 0.000 0.206 222 K C 2.319 179.009 176.600 0.150 0.000 1.049 222 K CA 1.438 57.824 56.287 0.164 0.000 0.933 222 K CB -0.281 32.223 32.500 0.007 0.000 0.717 222 K HN 0.454 nan 8.250 nan 0.000 0.442 223 S N 1.174 116.950 115.700 0.127 0.000 2.387 223 S HA -0.108 4.360 4.470 -0.002 0.000 0.226 223 S C 1.952 176.653 174.600 0.169 0.000 1.026 223 S CA 0.638 58.912 58.200 0.124 0.000 0.972 223 S CB -0.115 63.131 63.200 0.078 0.000 0.814 223 S HN 0.222 nan 8.310 nan 0.000 0.477 224 L N 1.804 123.125 121.223 0.163 0.000 2.046 224 L HA 0.103 4.442 4.340 -0.002 0.000 0.208 224 L C 2.163 179.222 176.870 0.314 0.000 1.077 224 L CA 1.703 56.664 54.840 0.201 0.000 0.747 224 L CB -0.724 41.428 42.059 0.154 0.000 0.896 224 L HN 0.395 nan 8.230 nan 0.000 0.432 225 L N -1.059 120.352 121.223 0.312 0.000 2.083 225 L HA -0.209 4.130 4.340 -0.002 0.000 0.209 225 L C 2.737 179.857 176.870 0.417 0.000 1.083 225 L CA 1.273 56.358 54.840 0.408 0.000 0.752 225 L CB -0.497 41.780 42.059 0.363 0.000 0.899 225 L HN 0.236 nan 8.230 nan 0.000 0.433 226 R N -0.540 120.142 120.500 0.303 0.000 2.092 226 R HA -0.175 4.163 4.340 -0.002 0.000 0.231 226 R C 2.176 178.642 176.300 0.277 0.000 1.119 226 R CA 1.351 57.605 56.100 0.257 0.000 0.970 226 R CB -0.320 30.087 30.300 0.178 0.000 0.864 226 R HN 0.220 nan 8.270 nan 0.000 0.440 227 F N 0.649 120.682 119.950 0.138 0.000 2.113 227 F HA -0.129 4.396 4.527 -0.003 0.000 0.297 227 F C 1.537 177.400 175.800 0.106 0.000 1.103 227 F CA 1.436 59.494 58.000 0.096 0.000 1.248 227 F CB -0.275 38.754 39.000 0.049 0.000 0.999 227 F HN -0.069 nan 8.300 nan 0.000 0.475 228 L N 0.234 121.517 121.223 0.100 0.000 2.043 228 L HA -0.254 4.085 4.340 -0.002 0.000 0.212 228 L C 2.818 179.777 176.870 0.148 0.000 1.075 228 L CA 1.339 56.138 54.840 -0.069 0.000 0.752 228 L CB -1.314 40.693 42.059 -0.087 0.000 0.891 228 L HN 0.298 nan 8.230 nan 0.000 0.432 229 A N -0.030 123.003 122.820 0.354 0.000 1.898 229 A HA -0.247 4.071 4.320 -0.002 0.000 0.216 229 A C 2.196 179.886 177.584 0.177 0.000 1.181 229 A CA 1.823 54.108 52.037 0.413 0.000 0.620 229 A CB -0.444 18.813 19.000 0.427 0.000 0.819 229 A HN 0.447 nan 8.150 nan 0.000 0.442 230 E N 0.384 120.636 120.200 0.086 0.000 2.051 230 E HA -0.187 4.161 4.350 -0.002 0.000 0.192 230 E C 1.873 178.450 176.600 -0.038 0.000 0.991 230 E CA 1.686 58.096 56.400 0.018 0.000 0.799 230 E CB -0.137 29.567 29.700 0.007 0.000 0.748 230 E HN 0.371 nan 8.360 nan 0.000 0.449 231 K N -0.182 120.135 120.400 -0.137 0.000 2.147 231 K HA -0.020 4.299 4.320 -0.002 0.000 0.205 231 K C 2.135 178.775 176.600 0.068 0.000 1.049 231 K CA 1.169 57.403 56.287 -0.089 0.000 0.936 231 K CB -0.621 31.721 32.500 -0.263 0.000 0.722 231 K HN 0.334 nan 8.250 nan 0.000 0.446 232 G N 1.506 110.365 108.800 0.098 0.000 2.534 232 G HA2 -0.188 3.770 3.960 -0.002 0.000 0.217 232 G HA3 -0.188 3.770 3.960 -0.002 0.000 0.217 232 G C 1.488 176.294 174.900 -0.157 0.000 1.128 232 G CA 0.156 45.116 45.100 -0.234 0.000 0.784 232 G HN 0.265 nan 8.290 nan 0.000 0.542 233 K N 0.655 121.028 120.400 -0.046 0.000 2.044 233 K HA -0.177 4.142 4.320 -0.002 0.000 0.210 233 K C 2.640 179.210 176.600 -0.049 0.000 1.049 233 K CA 1.580 57.850 56.287 -0.029 0.000 0.927 233 K CB -0.195 32.306 32.500 0.002 0.000 0.713 233 K HN 0.428 nan 8.250 nan 0.000 0.443 234 R N 0.388 120.859 120.500 -0.047 0.000 2.237 234 R HA -0.066 4.272 4.340 -0.002 0.000 0.219 234 R C 1.103 177.364 176.300 -0.064 0.000 1.080 234 R CA 0.974 57.049 56.100 -0.043 0.000 0.995 234 R CB -0.028 30.256 30.300 -0.027 0.000 0.875 234 R HN 0.039 nan 8.270 nan 0.000 0.462 235 L N 0.731 121.887 121.223 -0.110 0.000 2.667 235 L HA 0.347 4.686 4.340 -0.002 0.000 0.232 235 L C 0.941 177.719 176.870 -0.153 0.000 1.138 235 L CA 0.726 55.483 54.840 -0.138 0.000 0.921 235 L CB 0.061 42.000 42.059 -0.200 0.000 1.180 235 L HN 0.550 nan 8.230 nan 0.000 0.487 236 G N 0.821 109.545 108.800 -0.127 0.000 2.225 236 G HA2 -0.308 3.650 3.960 -0.002 0.000 0.267 236 G HA3 -0.308 3.650 3.960 -0.002 0.000 0.267 236 G C 0.451 175.261 174.900 -0.149 0.000 1.024 236 G CA 0.264 45.299 45.100 -0.108 0.000 0.784 236 G HN 0.365 nan 8.290 nan 0.000 0.507 237 I N 2.075 122.490 120.570 -0.257 0.000 2.301 237 I HA 0.428 4.596 4.170 -0.002 0.000 0.292 237 I C 0.809 176.878 176.117 -0.080 0.000 1.046 237 I CA 0.136 61.222 61.300 -0.355 0.000 1.282 237 I CB 1.049 38.447 38.000 -1.004 0.000 1.409 237 I HN 0.273 nan 8.210 nan 0.000 0.484 238 T N 3.704 118.325 114.554 0.112 0.000 2.907 238 T HA 0.605 4.954 4.350 -0.002 0.000 0.292 238 T C -0.297 174.513 174.700 0.185 0.000 1.043 238 T CA -0.965 61.259 62.100 0.206 0.000 1.003 238 T CB 1.560 70.466 68.868 0.064 0.000 1.084 238 T HN 0.240 nan 8.240 nan 0.000 0.483 239 L N 3.007 124.218 121.223 -0.018 0.000 2.490 239 L HA 0.297 4.636 4.340 -0.002 0.000 0.274 239 L C 1.406 178.163 176.870 -0.189 0.000 1.201 239 L CA -0.406 54.194 54.840 -0.400 0.000 0.869 239 L CB 0.508 42.394 42.059 -0.289 0.000 1.123 239 L HN 1.006 nan 8.230 nan 0.000 0.484 240 S N 2.292 117.872 115.700 -0.200 0.000 2.608 240 S HA 0.077 4.545 4.470 -0.002 0.000 0.261 240 S C 0.990 175.550 174.600 -0.067 0.000 1.314 240 S CA -0.512 57.632 58.200 -0.093 0.000 0.992 240 S CB 0.996 64.150 63.200 -0.077 0.000 0.935 240 S HN 0.708 nan 8.310 nan 0.000 0.564 241 K N 0.337 120.717 120.400 -0.033 0.000 2.032 241 K HA -0.146 4.173 4.320 -0.002 0.000 0.209 241 K C 2.014 178.613 176.600 -0.001 0.000 1.048 241 K CA 1.999 58.277 56.287 -0.015 0.000 0.927 241 K CB -0.924 31.573 32.500 -0.006 0.000 0.712 241 K HN 0.775 nan 8.250 nan 0.000 0.441 242 T N 0.621 115.175 114.554 -0.000 0.000 2.788 242 T HA -0.115 4.234 4.350 -0.002 0.000 0.268 242 T C 1.813 176.545 174.700 0.054 0.000 1.044 242 T CA 1.223 63.340 62.100 0.028 0.000 1.139 242 T CB -0.260 68.618 68.868 0.017 0.000 0.867 242 T HN 0.417 nan 8.240 nan 0.000 0.454 243 A N 1.717 124.537 122.820 0.000 0.000 1.877 243 A HA -0.101 4.218 4.320 -0.002 0.000 0.216 243 A C 2.265 179.893 177.584 0.073 0.000 1.186 243 A CA 1.605 53.650 52.037 0.013 0.000 0.620 243 A CB -0.519 18.381 19.000 -0.168 0.000 0.822 243 A HN 0.364 nan 8.150 nan 0.000 0.443 244 K N 0.166 120.568 120.400 0.002 0.000 2.103 244 K HA -0.224 4.095 4.320 -0.002 0.000 0.207 244 K C 2.086 178.705 176.600 0.032 0.000 1.048 244 K CA 1.829 58.121 56.287 0.009 0.000 0.930 244 K CB -0.172 32.322 32.500 -0.011 0.000 0.716 244 K HN 0.835 nan 8.250 nan 0.000 0.444 245 E N -1.102 119.130 120.200 0.054 0.000 2.107 245 E HA -0.202 4.146 4.350 -0.002 0.000 0.191 245 E C 1.993 178.644 176.600 0.085 0.000 0.982 245 E CA 0.688 57.120 56.400 0.053 0.000 0.809 245 E CB -0.710 29.021 29.700 0.051 0.000 0.756 245 E HN 0.390 nan 8.360 nan 0.000 0.459 246 W N 1.843 123.138 121.300 -0.009 0.000 2.335 246 W HA -0.178 4.481 4.660 -0.002 0.000 0.311 246 W C 2.089 178.613 176.519 0.008 0.000 1.213 246 W CA 1.767 59.114 57.345 0.003 0.000 1.274 246 W CB -0.409 29.055 29.460 0.007 0.000 1.148 246 W HN 0.196 nan 8.180 nan 0.000 0.498 247 L N 0.927 122.130 121.223 -0.033 0.000 1.988 247 L HA -0.014 4.324 4.340 -0.002 0.000 0.207 247 L C 0.694 177.415 176.870 -0.248 0.000 1.071 247 L CA 2.060 56.761 54.840 -0.231 0.000 0.744 247 L CB -0.814 41.265 42.059 0.033 0.000 0.893 247 L HN -0.064 nan 8.230 nan 0.000 0.433 248 E N -0.290 119.841 120.200 -0.114 0.000 2.969 248 E HA 0.532 4.881 4.350 -0.002 0.000 0.213 248 E C -0.407 176.151 176.600 -0.071 0.000 1.107 248 E CA 0.161 56.512 56.400 -0.082 0.000 1.007 248 E CB 0.205 29.887 29.700 -0.030 0.000 1.326 248 E HN 0.541 nan 8.360 nan 0.000 0.432 262 E N 3.263 123.461 120.200 -0.004 0.000 2.331 262 E HA -0.192 4.156 4.350 -0.002 0.000 0.199 262 E C 1.027 177.624 176.600 -0.005 0.000 1.008 262 E CA 1.036 57.435 56.400 -0.001 0.000 0.843 262 E CB 0.248 29.954 29.700 0.009 0.000 0.761 262 E HN 0.386 nan 8.360 nan 0.000 0.507 263 L N 0.551 121.767 121.223 -0.010 0.000 2.022 263 L HA -0.060 4.278 4.340 -0.002 0.000 0.204 263 L C 2.560 179.377 176.870 -0.088 0.000 1.076 263 L CA 1.387 56.213 54.840 -0.023 0.000 0.749 263 L CB -1.860 40.194 42.059 -0.010 0.000 0.903 263 L HN 0.176 nan 8.230 nan 0.000 0.439 264 R N 0.767 121.212 120.500 -0.092 0.000 2.159 264 R HA -0.241 4.098 4.340 -0.002 0.000 0.252 264 R C 2.247 178.483 176.300 -0.107 0.000 1.144 264 R CA 2.013 58.045 56.100 -0.112 0.000 0.961 264 R CB -0.084 30.173 30.300 -0.072 0.000 0.877 264 R HN 0.436 nan 8.270 nan 0.000 0.444 265 K N -0.175 120.183 120.400 -0.070 0.000 2.097 265 K HA -0.189 4.129 4.320 -0.002 0.000 0.206 265 K C 2.053 178.609 176.600 -0.073 0.000 1.049 265 K CA 1.392 57.644 56.287 -0.058 0.000 0.933 265 K CB -0.170 32.310 32.500 -0.033 0.000 0.717 265 K HN 0.384 nan 8.250 nan 0.000 0.442 266 E N 1.351 121.506 120.200 -0.075 0.000 2.152 266 E HA -0.113 4.236 4.350 -0.002 0.000 0.192 266 E C 2.043 178.524 176.600 -0.197 0.000 0.983 266 E CA 0.405 56.761 56.400 -0.072 0.000 0.818 266 E CB 0.116 29.822 29.700 0.011 0.000 0.758 266 E HN 0.228 nan 8.360 nan 0.000 0.467 267 L N 0.336 121.372 121.223 -0.311 0.000 2.027 267 L HA -0.149 4.189 4.340 -0.002 0.000 0.206 267 L C 2.557 179.237 176.870 -0.317 0.000 1.074 267 L CA 0.685 55.230 54.840 -0.493 0.000 0.745 267 L CB -0.329 41.448 42.059 -0.470 0.000 0.898 267 L HN 0.093 nan 8.230 nan 0.000 0.433 268 V N 0.410 120.204 119.914 -0.199 0.000 2.295 268 V HA -0.334 3.784 4.120 -0.002 0.000 0.246 268 V C 2.570 178.597 176.094 -0.112 0.000 1.049 268 V CA 2.152 64.374 62.300 -0.131 0.000 1.024 268 V CB -0.558 31.213 31.823 -0.087 0.000 0.648 268 V HN 0.485 nan 8.190 nan 0.000 0.447 269 K N 0.353 120.693 120.400 -0.099 0.000 2.152 269 K HA -0.243 4.075 4.320 -0.002 0.000 0.206 269 K C 2.155 178.714 176.600 -0.068 0.000 1.048 269 K CA 1.840 58.087 56.287 -0.067 0.000 0.933 269 K CB -0.074 32.399 32.500 -0.045 0.000 0.721 269 K HN 0.285 nan 8.250 nan 0.000 0.447 270 R N 1.072 121.506 120.500 -0.109 0.000 2.300 270 R HA 0.060 4.399 4.340 -0.002 0.000 0.199 270 R C -0.419 175.816 176.300 -0.108 0.000 0.920 270 R CA 0.185 56.233 56.100 -0.088 0.000 1.046 270 R CB -0.242 30.005 30.300 -0.089 0.000 0.984 270 R HN 0.236 nan 8.270 nan 0.000 0.493 271 D N -1.037 119.285 120.400 -0.131 0.000 2.378 271 D HA -0.063 4.575 4.640 -0.002 0.000 0.238 271 D C 0.952 177.216 176.300 -0.060 0.000 1.180 271 D CA 0.766 54.704 54.000 -0.104 0.000 0.895 271 D CB 1.236 41.977 40.800 -0.098 0.000 1.192 271 D HN 0.181 nan 8.370 nan 0.000 0.438 272 S N 1.036 116.709 115.700 -0.043 0.000 2.461 272 S HA 0.103 4.572 4.470 -0.002 0.000 0.228 272 S C 1.071 175.655 174.600 -0.026 0.000 1.005 272 S CA 0.163 58.341 58.200 -0.037 0.000 0.942 272 S CB 0.106 63.282 63.200 -0.040 0.000 0.776 272 S HN 0.476 nan 8.310 nan 0.000 0.514 273 G N 1.470 110.259 108.800 -0.019 0.000 3.039 273 G HA2 0.528 4.486 3.960 -0.002 0.000 0.329 273 G HA3 0.528 4.486 3.960 -0.002 0.000 0.329 273 G C -0.642 174.257 174.900 -0.003 0.000 1.361 273 G CA -0.856 44.235 45.100 -0.016 0.000 1.088 273 G HN 0.281 nan 8.290 nan 0.000 0.501 274 K N 1.919 122.325 120.400 0.010 0.000 2.102 274 K HA 0.412 4.731 4.320 -0.002 0.000 0.244 274 K C -2.253 174.358 176.600 0.019 0.000 1.021 274 K CA -1.411 54.887 56.287 0.018 0.000 0.913 274 K CB 0.685 33.206 32.500 0.036 0.000 1.062 274 K HN 0.217 nan 8.250 nan 0.000 0.485 275 P HA -0.046 nan 4.420 nan 0.000 0.269 275 P C 0.545 177.857 177.300 0.020 0.000 1.215 275 P CA -0.190 62.919 63.100 0.014 0.000 0.780 275 P CB 0.533 32.240 31.700 0.011 0.000 0.898 276 V N 1.534 121.456 119.914 0.014 0.000 2.490 276 V HA -0.229 3.889 4.120 -0.002 0.000 0.250 276 V C 1.911 178.012 176.094 0.011 0.000 1.061 276 V CA 1.944 64.252 62.300 0.014 0.000 1.064 276 V CB -1.109 30.718 31.823 0.006 0.000 0.670 276 V HN 0.543 nan 8.190 nan 0.000 0.461 277 E N 0.158 120.363 120.200 0.008 0.000 2.106 277 E HA -0.185 4.163 4.350 -0.002 0.000 0.192 277 E C 2.202 178.809 176.600 0.012 0.000 0.984 277 E CA 1.101 57.504 56.400 0.005 0.000 0.806 277 E CB -0.303 29.399 29.700 0.003 0.000 0.750 277 E HN 0.551 nan 8.360 nan 0.000 0.458 278 K N 0.535 120.948 120.400 0.021 0.000 2.057 278 K HA -0.094 4.225 4.320 -0.002 0.000 0.206 278 K C 2.018 178.649 176.600 0.052 0.000 1.050 278 K CA 1.025 57.332 56.287 0.034 0.000 0.935 278 K CB -0.138 32.383 32.500 0.036 0.000 0.715 278 K HN 0.082 nan 8.250 nan 0.000 0.439 279 I N 1.347 121.952 120.570 0.058 0.000 2.163 279 I HA -0.310 3.859 4.170 -0.002 0.000 0.243 279 I C 2.594 178.713 176.117 0.003 0.000 1.085 279 I CA 1.407 62.751 61.300 0.074 0.000 1.347 279 I CB -0.218 37.823 38.000 0.069 0.000 1.044 279 I HN 0.231 nan 8.210 nan 0.000 0.408 280 K N 0.976 121.372 120.400 -0.006 0.000 2.026 280 K HA -0.271 4.048 4.320 -0.002 0.000 0.208 280 K C 2.134 178.721 176.600 -0.022 0.000 1.048 280 K CA 1.839 58.109 56.287 -0.029 0.000 0.929 280 K CB -0.129 32.357 32.500 -0.023 0.000 0.713 280 K HN 0.276 nan 8.250 nan 0.000 0.439 281 E N 0.501 120.702 120.200 0.000 0.000 2.051 281 E HA -0.237 4.112 4.350 -0.002 0.000 0.192 281 E C 1.724 178.338 176.600 0.023 0.000 0.991 281 E CA 1.554 57.960 56.400 0.009 0.000 0.799 281 E CB 0.063 29.773 29.700 0.016 0.000 0.748 281 E HN 0.394 nan 8.360 nan 0.000 0.449 282 E N 0.252 120.482 120.200 0.051 0.000 2.051 282 E HA -0.191 4.157 4.350 -0.002 0.000 0.192 282 E C 2.229 178.870 176.600 0.067 0.000 0.991 282 E CA 1.333 57.794 56.400 0.101 0.000 0.799 282 E CB -0.100 29.736 29.700 0.226 0.000 0.748 282 E HN 0.362 nan 8.360 nan 0.000 0.449 283 I N 0.537 121.076 120.570 -0.052 0.000 2.252 283 I HA -0.281 3.888 4.170 -0.002 0.000 0.245 283 I C 2.171 178.272 176.117 -0.028 0.000 1.102 283 I CA 0.668 61.916 61.300 -0.086 0.000 1.385 283 I CB -0.103 37.793 38.000 -0.173 0.000 1.064 283 I HN 0.234 nan 8.210 nan 0.000 0.414 284 c N 0.198 118.777 118.600 -0.035 0.000 2.472 284 c HA -0.037 4.531 4.570 -0.002 0.000 0.278 284 c C 2.380 176.467 174.090 -0.006 0.000 1.447 284 c CA 1.227 57.537 56.329 -0.032 0.000 1.773 284 c CB -1.522 40.967 42.510 -0.036 0.000 1.793 284 c HN 0.588 nan 8.230 nan 0.000 0.544 285 T N -3.150 111.413 114.554 0.015 0.000 3.186 285 T HA 0.151 4.500 4.350 -0.002 0.000 0.257 285 T C 0.763 175.490 174.700 0.044 0.000 1.029 285 T CA 0.159 62.274 62.100 0.026 0.000 0.916 285 T CB -0.266 68.620 68.868 0.029 0.000 1.041 285 T HN 0.488 nan 8.240 nan 0.000 0.562 286 K N 1.189 121.624 120.400 0.057 0.000 2.537 286 K HA 0.301 4.620 4.320 -0.002 0.000 0.206 286 K C -0.208 176.441 176.600 0.081 0.000 1.041 286 K CA -0.221 56.118 56.287 0.087 0.000 1.090 286 K CB 0.205 32.793 32.500 0.146 0.000 0.833 286 K HN 0.245 nan 8.250 nan 0.000 0.493 287 S N 2.033 117.761 115.700 0.047 0.000 3.711 287 S HA -0.089 4.380 4.470 -0.002 0.000 0.374 287 S C -2.163 172.461 174.600 0.039 0.000 0.969 287 S CA 0.296 58.517 58.200 0.035 0.000 1.198 287 S CB -1.416 61.809 63.200 0.041 0.000 0.903 287 S HN 0.468 nan 8.310 nan 0.000 0.493 288 P HA 0.362 nan 4.420 nan 0.000 0.272 288 P C -2.255 175.012 177.300 -0.056 0.000 1.230 288 P CA -1.103 61.973 63.100 -0.040 0.000 0.788 288 P CB -0.253 31.322 31.700 -0.209 0.000 0.949 289 P HA 0.055 nan 4.420 nan 0.000 0.271 289 P C 1.199 178.448 177.300 -0.085 0.000 1.233 289 P CA -0.213 62.853 63.100 -0.057 0.000 0.789 289 P CB 0.464 32.138 31.700 -0.044 0.000 0.951 290 K N 0.938 121.300 120.400 -0.064 0.000 2.044 290 K HA -0.202 4.117 4.320 -0.002 0.000 0.210 290 K C 1.686 178.251 176.600 -0.060 0.000 1.049 290 K CA 1.575 57.828 56.287 -0.057 0.000 0.927 290 K CB -0.537 31.935 32.500 -0.047 0.000 0.713 290 K HN 0.255 nan 8.250 nan 0.000 0.443 291 L N 1.394 122.581 121.223 -0.059 0.000 2.056 291 L HA -0.144 4.194 4.340 -0.002 0.000 0.207 291 L C 2.062 178.897 176.870 -0.057 0.000 1.078 291 L CA 1.391 56.214 54.840 -0.029 0.000 0.749 291 L CB -0.382 41.673 42.059 -0.006 0.000 0.901 291 L HN 0.196 nan 8.230 nan 0.000 0.433 292 I N -0.005 120.482 120.570 -0.139 0.000 2.179 292 I HA -0.286 3.883 4.170 -0.002 0.000 0.242 292 I C 2.502 178.501 176.117 -0.197 0.000 1.088 292 I CA 1.410 62.560 61.300 -0.251 0.000 1.357 292 I CB -1.431 36.222 38.000 -0.579 0.000 1.051 292 I HN 0.427 nan 8.210 nan 0.000 0.409 293 K N 1.202 121.506 120.400 -0.160 0.000 2.044 293 K HA -0.233 4.085 4.320 -0.002 0.000 0.210 293 K C 2.022 178.572 176.600 -0.083 0.000 1.049 293 K CA 1.893 58.112 56.287 -0.113 0.000 0.927 293 K CB -0.020 32.431 32.500 -0.081 0.000 0.713 293 K HN 0.329 nan 8.250 nan 0.000 0.443 294 E N 0.061 120.222 120.200 -0.064 0.000 2.058 294 E HA -0.195 4.153 4.350 -0.002 0.000 0.194 294 E C 2.019 178.587 176.600 -0.052 0.000 0.997 294 E CA 1.335 57.708 56.400 -0.045 0.000 0.801 294 E CB 0.026 29.713 29.700 -0.021 0.000 0.746 294 E HN 0.317 nan 8.360 nan 0.000 0.450 295 I N 0.476 121.014 120.570 -0.054 0.000 2.494 295 I HA -0.126 4.042 4.170 -0.002 0.000 0.250 295 I C 2.189 178.257 176.117 -0.082 0.000 1.112 295 I CA 0.723 61.981 61.300 -0.069 0.000 1.438 295 I CB -0.540 37.439 38.000 -0.034 0.000 1.111 295 I HN 0.131 nan 8.210 nan 0.000 0.431 296 I N 0.430 120.945 120.570 -0.093 0.000 2.480 296 I HA -0.147 4.021 4.170 -0.002 0.000 0.251 296 I C 2.375 178.444 176.117 -0.080 0.000 1.124 296 I CA 1.119 62.363 61.300 -0.093 0.000 1.444 296 I CB -0.893 37.029 38.000 -0.129 0.000 1.098 296 I HN 0.252 nan 8.210 nan 0.000 0.428 297 c N -0.277 118.274 118.600 -0.081 0.000 2.820 297 c HA 0.161 4.730 4.570 -0.002 0.000 0.323 297 c C 2.072 176.130 174.090 -0.053 0.000 1.279 297 c CA -0.213 56.077 56.329 -0.065 0.000 1.790 297 c CB -0.308 42.162 42.510 -0.066 0.000 2.328 297 c HN 0.436 nan 8.230 nan 0.000 0.579 298 E N 0.999 121.166 120.200 -0.055 0.000 2.498 298 E HA 0.082 4.430 4.350 -0.002 0.000 0.203 298 E C -0.245 176.325 176.600 -0.050 0.000 1.013 298 E CA -0.108 56.264 56.400 -0.047 0.000 0.927 298 E CB 0.112 29.787 29.700 -0.042 0.000 1.012 298 E HN 0.417 nan 8.360 nan 0.000 0.482 299 N N 1.728 120.392 118.700 -0.060 0.000 2.741 299 N HA -0.173 4.566 4.740 -0.002 0.000 0.250 299 N C -0.569 174.897 175.510 -0.073 0.000 1.115 299 N CA 1.094 54.104 53.050 -0.067 0.000 0.724 299 N CB -1.131 37.323 38.487 -0.055 0.000 1.090 299 N HN 0.266 nan 8.380 nan 0.000 0.558 300 K N 0.776 121.133 120.400 -0.073 0.000 2.126 300 K HA 0.305 4.623 4.320 -0.002 0.000 0.257 300 K C 1.113 177.643 176.600 -0.117 0.000 1.007 300 K CA -0.090 56.154 56.287 -0.071 0.000 0.928 300 K CB 0.698 33.172 32.500 -0.044 0.000 1.013 300 K HN 0.220 nan 8.250 nan 0.000 0.473 301 T N -1.715 112.773 114.554 -0.110 0.000 2.881 301 T HA 0.142 4.490 4.350 -0.002 0.000 0.278 301 T C 1.022 175.665 174.700 -0.095 0.000 0.982 301 T CA -0.458 61.537 62.100 -0.175 0.000 0.989 301 T CB 0.265 69.066 68.868 -0.112 0.000 1.058 301 T HN 0.376 nan 8.240 nan 0.000 0.529 302 Y N 0.487 120.781 120.300 -0.009 0.000 2.224 302 Y HA 0.064 4.612 4.550 -0.003 0.000 0.289 302 Y C 2.967 178.863 175.900 -0.007 0.000 1.146 302 Y CA 0.985 59.084 58.100 -0.001 0.000 1.182 302 Y CB -1.468 36.997 38.460 0.009 0.000 0.983 302 Y HN 0.832 nan 8.280 nan 0.000 0.524 303 A N 0.025 122.919 122.820 0.124 0.000 1.933 303 A HA -0.176 4.143 4.320 -0.002 0.000 0.218 303 A C 1.972 179.577 177.584 0.036 0.000 1.175 303 A CA 1.880 53.954 52.037 0.062 0.000 0.628 303 A CB -0.664 18.354 19.000 0.030 0.000 0.814 303 A HN 0.332 nan 8.150 nan 0.000 0.444 304 D N -0.292 120.120 120.400 0.021 0.000 2.084 304 D HA -0.126 4.513 4.640 -0.002 0.000 0.194 304 D C 1.953 178.264 176.300 0.018 0.000 0.990 304 D CA 2.121 56.125 54.000 0.006 0.000 0.826 304 D CB -0.383 40.410 40.800 -0.012 0.000 0.971 304 D HN 0.478 nan 8.370 nan 0.000 0.453 305 V N -1.119 118.819 119.914 0.039 0.000 3.577 305 V HA 0.152 4.271 4.120 -0.002 0.000 0.294 305 V C 0.269 176.388 176.094 0.043 0.000 1.317 305 V CA 0.182 62.505 62.300 0.039 0.000 1.169 305 V CB -1.121 30.732 31.823 0.050 0.000 1.011 305 V HN 0.135 nan 8.190 nan 0.000 0.426 306 N N 0.344 119.072 118.700 0.046 0.000 2.696 306 N HA -0.245 4.494 4.740 -0.002 0.000 0.256 306 N C -0.671 174.857 175.510 0.031 0.000 1.031 306 N CA 1.062 54.132 53.050 0.033 0.000 0.730 306 N CB -1.386 37.109 38.487 0.013 0.000 0.894 306 N HN 0.889 nan 8.380 nan 0.000 0.544 307 I N -0.016 120.585 120.570 0.052 0.000 2.646 307 I HA 0.281 4.449 4.170 -0.002 0.000 0.299 307 I C 0.031 176.136 176.117 -0.020 0.000 1.036 307 I CA -1.116 60.192 61.300 0.014 0.000 1.074 307 I CB 1.280 39.287 38.000 0.011 0.000 1.258 307 I HN 0.243 nan 8.210 nan 0.000 0.430 308 D N 4.550 124.924 120.400 -0.044 0.000 2.533 308 D HA -0.014 4.625 4.640 -0.002 0.000 0.236 308 D C 1.242 177.442 176.300 -0.167 0.000 1.137 308 D CA 0.500 54.463 54.000 -0.062 0.000 0.867 308 D CB 0.931 41.707 40.800 -0.039 0.000 1.170 308 D HN 0.426 nan 8.370 nan 0.000 0.474 309 R N 1.715 122.137 120.500 -0.130 0.000 2.115 309 R HA -0.198 4.140 4.340 -0.002 0.000 0.239 309 R C 2.208 178.365 176.300 -0.238 0.000 1.133 309 R CA 2.029 58.015 56.100 -0.191 0.000 0.935 309 R CB -0.379 29.907 30.300 -0.024 0.000 0.853 309 R HN 0.406 nan 8.270 nan 0.000 0.433 310 S N -0.139 115.518 115.700 -0.072 0.000 2.359 310 S HA -0.181 4.288 4.470 -0.002 0.000 0.224 310 S C 1.848 176.492 174.600 0.074 0.000 1.035 310 S CA 1.582 59.824 58.200 0.071 0.000 1.018 310 S CB -0.241 63.004 63.200 0.075 0.000 0.876 310 S HN 0.217 nan 8.310 nan 0.000 0.448 311 R N 1.474 121.981 120.500 0.012 0.000 2.081 311 R HA -0.008 4.331 4.340 -0.002 0.000 0.235 311 R C 2.255 178.626 176.300 0.119 0.000 1.131 311 R CA 1.830 57.996 56.100 0.111 0.000 0.960 311 R CB -1.245 29.116 30.300 0.101 0.000 0.856 311 R HN 0.354 nan 8.270 nan 0.000 0.436 312 G N 0.289 108.955 108.800 -0.223 0.000 2.446 312 G HA2 -0.270 3.688 3.960 -0.002 0.000 0.217 312 G HA3 -0.270 3.688 3.960 -0.002 0.000 0.217 312 G C 1.037 175.856 174.900 -0.136 0.000 1.168 312 G CA 1.057 45.876 45.100 -0.469 0.000 0.771 312 G HN 0.350 nan 8.290 nan 0.000 0.551 313 D N -0.613 119.736 120.400 -0.085 0.000 2.117 313 D HA -0.110 4.528 4.640 -0.002 0.000 0.197 313 D C 1.881 178.323 176.300 0.236 0.000 0.987 313 D CA 0.611 54.764 54.000 0.255 0.000 0.829 313 D CB -0.395 40.642 40.800 0.394 0.000 0.961 313 D HN 0.552 nan 8.370 nan 0.000 0.460 314 W N 1.305 122.602 121.300 -0.005 0.000 2.354 314 W HA -0.207 4.450 4.660 -0.004 0.000 0.315 314 W C 2.047 178.480 176.519 -0.142 0.000 1.206 314 W CA 1.156 58.435 57.345 -0.110 0.000 1.290 314 W CB -0.282 29.047 29.460 -0.218 0.000 1.152 314 W HN 0.126 nan 8.180 nan 0.000 0.489 315 H N -0.209 118.884 119.070 0.038 0.000 2.395 315 H HA -0.112 4.444 4.556 -0.001 0.000 0.299 315 H C 2.407 177.714 175.328 -0.036 0.000 1.070 315 H CA 1.861 57.868 56.048 -0.067 0.000 1.356 315 H CB -0.715 29.079 29.762 0.053 0.000 1.401 315 H HN 0.066 nan 8.280 nan 0.000 0.524 316 V N 1.339 121.341 119.914 0.147 0.000 2.343 316 V HA -0.223 3.895 4.120 -0.002 0.000 0.247 316 V C 2.660 178.811 176.094 0.095 0.000 1.051 316 V CA 1.464 63.843 62.300 0.132 0.000 1.036 316 V CB -0.505 31.431 31.823 0.188 0.000 0.654 316 V HN 0.262 nan 8.190 nan 0.000 0.451 317 I N -0.547 120.043 120.570 0.034 0.000 2.179 317 I HA -0.262 3.906 4.170 -0.002 0.000 0.242 317 I C 2.386 178.425 176.117 -0.129 0.000 1.088 317 I CA 1.542 62.829 61.300 -0.021 0.000 1.357 317 I CB -0.405 37.589 38.000 -0.010 0.000 1.051 317 I HN 0.246 nan 8.210 nan 0.000 0.409 318 L N -0.313 120.708 121.223 -0.337 0.000 1.997 318 L HA -0.316 4.023 4.340 -0.002 0.000 0.216 318 L C 2.739 179.506 176.870 -0.172 0.000 1.074 318 L CA 1.968 56.564 54.840 -0.406 0.000 0.763 318 L CB -0.923 40.742 42.059 -0.657 0.000 0.890 318 L HN 0.278 nan 8.230 nan 0.000 0.434 319 Y N 0.081 120.297 120.300 -0.140 0.000 2.097 319 Y HA -0.312 4.236 4.550 -0.003 0.000 0.282 319 Y C 2.439 178.343 175.900 0.006 0.000 1.152 319 Y CA 1.488 59.563 58.100 -0.042 0.000 1.136 319 Y CB -0.090 38.360 38.460 -0.017 0.000 0.975 319 Y HN -0.032 nan 8.280 nan 0.000 0.498 320 L N 0.213 121.589 121.223 0.255 0.000 2.012 320 L HA -0.299 4.039 4.340 -0.002 0.000 0.210 320 L C 2.396 179.312 176.870 0.077 0.000 1.073 320 L CA 1.990 56.943 54.840 0.188 0.000 0.748 320 L CB -1.193 40.953 42.059 0.144 0.000 0.891 320 L HN 0.427 nan 8.230 nan 0.000 0.431 321 M N -1.487 118.130 119.600 0.027 0.000 2.175 321 M HA -0.209 4.270 4.480 -0.002 0.000 0.264 321 M C 2.133 178.473 176.300 0.067 0.000 1.063 321 M CA 1.379 56.713 55.300 0.056 0.000 1.119 321 M CB -0.385 32.284 32.600 0.115 0.000 1.377 321 M HN 0.130 nan 8.290 nan 0.000 0.415 322 K N -0.667 119.715 120.400 -0.030 0.000 2.147 322 K HA -0.173 4.146 4.320 -0.002 0.000 0.205 322 K C 1.894 178.449 176.600 -0.076 0.000 1.049 322 K CA 0.941 57.195 56.287 -0.054 0.000 0.936 322 K CB -0.333 32.094 32.500 -0.121 0.000 0.722 322 K HN 0.439 nan 8.250 nan 0.000 0.446 323 H N -0.361 118.576 119.070 -0.223 0.000 2.559 323 H HA -0.050 4.505 4.556 -0.003 0.000 0.273 323 H C 0.853 176.145 175.328 -0.060 0.000 1.000 323 H CA 1.087 57.036 56.048 -0.165 0.000 1.195 323 H CB 0.341 30.019 29.762 -0.140 0.000 1.368 323 H HN 0.464 nan 8.280 nan 0.000 0.592 324 G N 0.483 109.273 108.800 -0.017 0.000 2.157 324 G HA2 -0.250 3.708 3.960 -0.002 0.000 0.239 324 G HA3 -0.250 3.708 3.960 -0.002 0.000 0.239 324 G C 0.147 175.043 174.900 -0.007 0.000 0.982 324 G CA 0.309 45.389 45.100 -0.034 0.000 0.650 324 G HN 0.247 nan 8.290 nan 0.000 0.527 325 V N 2.444 122.386 119.914 0.047 0.000 2.284 325 V HA 0.495 4.614 4.120 -0.002 0.000 0.260 325 V C 1.370 177.439 176.094 -0.041 0.000 1.084 325 V CA 0.782 63.101 62.300 0.033 0.000 0.894 325 V CB 0.541 32.423 31.823 0.099 0.000 1.119 325 V HN 0.642 nan 8.190 nan 0.000 0.484 326 T N -1.195 113.280 114.554 -0.131 0.000 3.023 326 T HA 0.077 4.426 4.350 -0.002 0.000 0.253 326 T C 0.576 175.131 174.700 -0.242 0.000 1.038 326 T CA -0.203 61.733 62.100 -0.273 0.000 0.962 326 T CB 0.168 68.706 68.868 -0.549 0.000 1.018 326 T HN 0.505 nan 8.240 nan 0.000 0.521 327 D N 3.312 123.627 120.400 -0.141 0.000 2.382 327 D HA 0.124 4.763 4.640 -0.002 0.000 0.259 327 D C -1.622 174.647 176.300 -0.050 0.000 1.224 327 D CA -1.936 52.004 54.000 -0.100 0.000 0.894 327 D CB 1.783 42.549 40.800 -0.056 0.000 1.127 327 D HN 0.036 nan 8.370 nan 0.000 0.487 328 P HA -0.101 nan 4.420 nan 0.000 0.218 328 P C 0.712 178.127 177.300 0.192 0.000 1.148 328 P CA 0.834 63.955 63.100 0.035 0.000 0.822 328 P CB 0.362 32.035 31.700 -0.045 0.000 0.784 329 D N -0.493 119.971 120.400 0.107 0.000 2.149 329 D HA -0.089 4.550 4.640 -0.002 0.000 0.201 329 D C 1.755 178.095 176.300 0.067 0.000 0.972 329 D CA 0.980 55.036 54.000 0.094 0.000 0.835 329 D CB -0.178 40.652 40.800 0.051 0.000 0.966 329 D HN 0.262 nan 8.370 nan 0.000 0.476 330 K N 0.580 121.009 120.400 0.048 0.000 2.057 330 K HA -0.062 4.256 4.320 -0.002 0.000 0.207 330 K C 2.356 178.991 176.600 0.059 0.000 1.049 330 K CA 0.611 56.921 56.287 0.038 0.000 0.931 330 K CB -0.008 32.507 32.500 0.025 0.000 0.714 330 K HN 0.151 nan 8.250 nan 0.000 0.440 331 I N 1.003 121.630 120.570 0.096 0.000 2.127 331 I HA -0.311 3.858 4.170 -0.002 0.000 0.241 331 I C 2.407 178.609 176.117 0.143 0.000 1.075 331 I CA 0.870 62.255 61.300 0.142 0.000 1.334 331 I CB -0.295 37.825 38.000 0.200 0.000 1.040 331 I HN 0.105 nan 8.210 nan 0.000 0.405 332 L N 1.054 122.372 121.223 0.159 0.000 2.013 332 L HA -0.277 4.061 4.340 -0.002 0.000 0.212 332 L C 2.508 179.350 176.870 -0.047 0.000 1.073 332 L CA 2.028 56.843 54.840 -0.043 0.000 0.753 332 L CB -0.720 41.276 42.059 -0.106 0.000 0.890 332 L HN 0.266 nan 8.230 nan 0.000 0.432 333 E N -0.984 119.209 120.200 -0.011 0.000 2.204 333 E HA -0.218 4.130 4.350 -0.002 0.000 0.195 333 E C 2.091 178.675 176.600 -0.026 0.000 0.990 333 E CA 1.113 57.499 56.400 -0.023 0.000 0.821 333 E CB -0.102 29.592 29.700 -0.010 0.000 0.750 333 E HN 0.592 nan 8.360 nan 0.000 0.477 334 L N 0.548 121.767 121.223 -0.007 0.000 2.446 334 L HA 0.131 4.470 4.340 -0.002 0.000 0.219 334 L C 0.811 177.664 176.870 -0.028 0.000 1.116 334 L CA -0.211 54.621 54.840 -0.013 0.000 0.844 334 L CB 0.110 42.175 42.059 0.010 0.000 0.970 334 L HN 0.088 nan 8.230 nan 0.000 0.457 335 L N 1.602 122.814 121.223 -0.019 0.000 2.461 335 L HA 0.126 4.464 4.340 -0.002 0.000 0.272 335 L C -1.772 175.016 176.870 -0.138 0.000 1.197 335 L CA -1.571 53.244 54.840 -0.041 0.000 0.836 335 L CB -0.021 42.044 42.059 0.010 0.000 1.105 335 L HN -0.120 nan 8.230 nan 0.000 0.477 336 P HA 0.112 nan 4.420 nan 0.000 0.275 336 P C -0.169 176.991 177.300 -0.233 0.000 1.266 336 P CA -0.547 62.367 63.100 -0.311 0.000 0.793 336 P CB 0.474 31.838 31.700 -0.560 0.000 1.074 337 R N 1.184 121.576 120.500 -0.180 0.000 2.189 337 R HA -0.073 4.266 4.340 -0.002 0.000 0.223 337 R C 0.600 176.835 176.300 -0.109 0.000 1.092 337 R CA 1.327 57.352 56.100 -0.126 0.000 0.989 337 R CB -1.445 28.797 30.300 -0.095 0.000 0.876 337 R HN 0.475 nan 8.270 nan 0.000 0.457 338 D N 0.813 121.140 120.400 -0.122 0.000 2.325 338 D HA -0.012 4.627 4.640 -0.002 0.000 0.234 338 D C 0.065 176.389 176.300 0.040 0.000 1.122 338 D CA -0.262 53.711 54.000 -0.045 0.000 0.850 338 D CB -0.050 40.745 40.800 -0.009 0.000 0.921 338 D HN -0.026 nan 8.370 nan 0.000 0.513 339 S N 0.424 116.127 115.700 0.005 0.000 2.552 339 S HA -0.043 4.425 4.470 -0.002 0.000 0.289 339 S C 1.174 175.793 174.600 0.033 0.000 1.304 339 S CA -0.413 57.886 58.200 0.165 0.000 1.063 339 S CB 1.003 64.257 63.200 0.090 0.000 0.848 339 S HN 0.246 nan 8.310 nan 0.000 0.499 340 K N 3.390 123.778 120.400 -0.020 0.000 2.360 340 K HA -0.033 4.285 4.320 -0.002 0.000 0.201 340 K C 1.619 177.974 176.600 -0.410 0.000 1.046 340 K CA 1.213 57.270 56.287 -0.385 0.000 0.945 340 K CB -0.395 31.626 32.500 -0.799 0.000 0.750 340 K HN 0.731 nan 8.250 nan 0.000 0.464 341 A N 0.084 122.898 122.820 -0.009 0.000 2.238 341 A HA 0.029 4.348 4.320 -0.002 0.000 0.208 341 A C 1.302 178.802 177.584 -0.140 0.000 1.177 341 A CA 0.636 52.712 52.037 0.066 0.000 0.804 341 A CB 0.089 19.036 19.000 -0.088 0.000 0.823 341 A HN 0.241 nan 8.150 nan 0.000 0.482 342 K N -1.378 118.946 120.400 -0.128 0.000 2.550 342 K HA 0.122 4.441 4.320 -0.002 0.000 0.205 342 K C 0.206 176.734 176.600 -0.119 0.000 1.429 342 K CA 0.130 56.338 56.287 -0.132 0.000 0.997 342 K CB 0.808 33.234 32.500 -0.123 0.000 1.328 342 K HN 0.360 nan 8.250 nan 0.000 0.546 343 E N 1.939 122.065 120.200 -0.123 0.000 2.167 343 E HA 0.182 4.530 4.350 -0.002 0.000 0.247 343 E C -1.268 175.237 176.600 -0.157 0.000 0.961 343 E CA -0.289 56.041 56.400 -0.118 0.000 0.797 343 E CB 0.274 29.920 29.700 -0.089 0.000 1.182 343 E HN 0.023 nan 8.360 nan 0.000 0.437 344 N N 2.270 120.862 118.700 -0.180 0.000 3.322 344 N HA 0.085 4.824 4.740 -0.002 0.000 0.233 344 N C -1.588 173.733 175.510 -0.315 0.000 1.399 344 N CA -0.631 52.273 53.050 -0.245 0.000 0.894 344 N CB 1.362 39.697 38.487 -0.253 0.000 1.440 344 N HN 0.265 nan 8.380 nan 0.000 0.503 345 E N 1.027 120.927 120.200 -0.499 0.000 2.398 345 E HA 0.143 4.492 4.350 -0.002 0.000 0.263 345 E C 0.754 176.841 176.600 -0.854 0.000 1.046 345 E CA -0.136 55.752 56.400 -0.852 0.000 0.908 345 E CB 0.795 29.542 29.700 -1.588 0.000 0.963 345 E HN 0.266 nan 8.360 nan 0.000 0.431 346 K N 2.286 122.352 120.400 -0.556 0.000 2.147 346 K HA -0.152 4.167 4.320 -0.002 0.000 0.205 346 K C 1.824 178.377 176.600 -0.079 0.000 1.049 346 K CA 1.225 57.402 56.287 -0.183 0.000 0.936 346 K CB -0.269 32.243 32.500 0.021 0.000 0.722 346 K HN 0.717 nan 8.250 nan 0.000 0.446 347 W N 1.759 123.080 121.300 0.035 0.000 2.425 347 W HA -0.026 4.633 4.660 -0.002 0.000 0.277 347 W C 1.276 177.830 176.519 0.060 0.000 1.231 347 W CA 0.361 57.731 57.345 0.043 0.000 1.248 347 W CB -0.702 28.778 29.460 0.033 0.000 1.117 347 W HN -0.063 nan 8.180 nan 0.000 0.568 348 N N 0.464 118.946 118.700 -0.364 0.000 2.333 348 N HA -0.084 4.655 4.740 -0.002 0.000 0.178 348 N C 1.633 177.128 175.510 -0.024 0.000 1.018 348 N CA 1.929 54.880 53.050 -0.166 0.000 0.882 348 N CB -0.929 37.366 38.487 -0.319 0.000 0.984 348 N HN 0.144 nan 8.380 nan 0.000 0.434 349 T N 1.357 115.859 114.554 -0.086 0.000 2.699 349 T HA -0.118 4.230 4.350 -0.002 0.000 0.268 349 T C 1.749 176.550 174.700 0.168 0.000 1.036 349 T CA 1.229 63.335 62.100 0.011 0.000 1.147 349 T CB 0.039 68.871 68.868 -0.059 0.000 0.862 349 T HN 0.171 nan 8.240 nan 0.000 0.446 350 Q N 0.445 120.332 119.800 0.144 0.000 2.123 350 Q HA 0.079 4.417 4.340 -0.002 0.000 0.196 350 Q C 2.329 178.442 176.000 0.187 0.000 0.958 350 Q CA 0.981 56.898 55.803 0.189 0.000 0.841 350 Q CB -0.310 28.515 28.738 0.146 0.000 0.915 350 Q HN 0.485 nan 8.270 nan 0.000 0.455 351 K N -0.027 120.471 120.400 0.164 0.000 2.044 351 K HA -0.228 4.091 4.320 -0.002 0.000 0.210 351 K C 2.140 178.837 176.600 0.162 0.000 1.049 351 K CA 1.510 57.884 56.287 0.144 0.000 0.927 351 K CB -0.313 32.272 32.500 0.142 0.000 0.713 351 K HN 0.135 nan 8.250 nan 0.000 0.443 352 Y N 0.353 120.714 120.300 0.102 0.000 2.114 352 Y HA -0.277 4.271 4.550 -0.003 0.000 0.284 352 Y C 2.038 178.060 175.900 0.204 0.000 1.143 352 Y CA 1.931 60.103 58.100 0.120 0.000 1.135 352 Y CB -0.628 37.886 38.460 0.091 0.000 0.980 352 Y HN 0.123 nan 8.280 nan 0.000 0.499 353 F N 0.107 120.063 119.950 0.010 0.000 2.102 353 F HA -0.200 4.325 4.527 -0.003 0.000 0.298 353 F C 2.334 178.081 175.800 -0.087 0.000 1.105 353 F CA 1.620 59.582 58.000 -0.064 0.000 1.239 353 F CB -1.064 37.982 39.000 0.078 0.000 0.991 353 F HN -0.030 nan 8.300 nan 0.000 0.474 354 V N 0.702 120.577 119.914 -0.065 0.000 2.287 354 V HA -0.343 3.775 4.120 -0.002 0.000 0.248 354 V C 2.576 178.595 176.094 -0.126 0.000 1.053 354 V CA 2.218 64.434 62.300 -0.139 0.000 1.027 354 V CB -0.621 31.186 31.823 -0.026 0.000 0.646 354 V HN 0.334 nan 8.190 nan 0.000 0.447 355 I N -0.377 120.143 120.570 -0.083 0.000 2.179 355 I HA -0.232 3.936 4.170 -0.002 0.000 0.242 355 I C 2.526 178.598 176.117 -0.075 0.000 1.088 355 I CA 1.916 63.181 61.300 -0.058 0.000 1.357 355 I CB -0.601 37.379 38.000 -0.033 0.000 1.051 355 I HN 0.353 nan 8.210 nan 0.000 0.409 356 T N 1.416 115.863 114.554 -0.178 0.000 2.708 356 T HA -0.146 4.202 4.350 -0.002 0.000 0.266 356 T C 1.960 176.654 174.700 -0.011 0.000 1.037 356 T CA 1.260 63.304 62.100 -0.092 0.000 1.146 356 T CB -0.348 68.355 68.868 -0.276 0.000 0.865 356 T HN 0.222 nan 8.240 nan 0.000 0.435 357 L N 0.752 121.860 121.223 -0.192 0.000 2.017 357 L HA -0.114 4.225 4.340 -0.002 0.000 0.208 357 L C 2.926 179.774 176.870 -0.037 0.000 1.073 357 L CA 1.072 55.788 54.840 -0.208 0.000 0.745 357 L CB -0.650 41.136 42.059 -0.456 0.000 0.894 357 L HN 0.231 nan 8.230 nan 0.000 0.432 358 S N -0.286 115.400 115.700 -0.024 0.000 2.359 358 S HA -0.223 4.245 4.470 -0.002 0.000 0.224 358 S C 1.979 176.658 174.600 0.131 0.000 1.035 358 S CA 1.465 59.706 58.200 0.068 0.000 1.018 358 S CB -0.155 63.068 63.200 0.039 0.000 0.876 358 S HN 0.325 nan 8.310 nan 0.000 0.448 359 K N 1.037 121.524 120.400 0.145 0.000 2.025 359 K HA 0.044 4.362 4.320 -0.002 0.000 0.207 359 K C 2.468 179.229 176.600 0.269 0.000 1.049 359 K CA 1.026 57.446 56.287 0.221 0.000 0.933 359 K CB -0.345 32.301 32.500 0.242 0.000 0.714 359 K HN 0.313 nan 8.250 nan 0.000 0.438 360 A N 1.329 124.302 122.820 0.256 0.000 1.883 360 A HA -0.227 4.091 4.320 -0.002 0.000 0.217 360 A C 1.955 179.513 177.584 -0.044 0.000 1.186 360 A CA 1.413 53.377 52.037 -0.123 0.000 0.624 360 A CB -1.094 17.759 19.000 -0.245 0.000 0.822 360 A HN 0.673 nan 8.150 nan 0.000 0.444 361 W N 1.634 122.846 121.300 -0.146 0.000 2.363 361 W HA -0.222 4.436 4.660 -0.003 0.000 0.296 361 W C 2.371 178.826 176.519 -0.107 0.000 1.212 361 W CA 1.945 59.211 57.345 -0.132 0.000 1.260 361 W CB -0.061 29.336 29.460 -0.105 0.000 1.131 361 W HN 0.544 nan 8.180 nan 0.000 0.530 362 S N 0.145 115.758 115.700 -0.146 0.000 2.383 362 S HA -0.175 4.293 4.470 -0.002 0.000 0.227 362 S C 1.718 176.143 174.600 -0.292 0.000 1.026 362 S CA 1.291 59.337 58.200 -0.256 0.000 0.981 362 S CB -0.891 62.270 63.200 -0.065 0.000 0.818 362 S HN 0.093 nan 8.310 nan 0.000 0.472 363 V N 1.804 121.560 119.914 -0.263 0.000 2.295 363 V HA -0.139 3.980 4.120 -0.002 0.000 0.246 363 V C 2.661 178.537 176.094 -0.363 0.000 1.049 363 V CA 1.675 63.737 62.300 -0.397 0.000 1.024 363 V CB -0.753 30.752 31.823 -0.529 0.000 0.648 363 V HN 0.441 nan 8.190 nan 0.000 0.447 364 V N -0.508 119.183 119.914 -0.372 0.000 2.295 364 V HA -0.301 3.818 4.120 -0.002 0.000 0.246 364 V C 2.429 178.309 176.094 -0.356 0.000 1.049 364 V CA 2.225 64.349 62.300 -0.294 0.000 1.024 364 V CB -0.652 31.062 31.823 -0.182 0.000 0.648 364 V HN 0.499 nan 8.190 nan 0.000 0.447 365 K N -0.249 119.741 120.400 -0.683 0.000 2.074 365 K HA -0.202 4.116 4.320 -0.002 0.000 0.209 365 K C 2.273 178.641 176.600 -0.387 0.000 1.048 365 K CA 1.387 57.274 56.287 -0.666 0.000 0.926 365 K CB -0.125 31.853 32.500 -0.870 0.000 0.713 365 K HN 0.272 nan 8.250 nan 0.000 0.444 366 K N -0.221 119.983 120.400 -0.325 0.000 2.103 366 K HA -0.152 4.167 4.320 -0.002 0.000 0.204 366 K C 2.018 178.496 176.600 -0.204 0.000 1.052 366 K CA 1.155 57.264 56.287 -0.297 0.000 0.945 366 K CB -0.499 31.846 32.500 -0.259 0.000 0.722 366 K HN 0.266 nan 8.250 nan 0.000 0.443 367 Y N 1.886 122.054 120.300 -0.220 0.000 2.145 367 Y HA -0.131 4.417 4.550 -0.003 0.000 0.286 367 Y C 1.987 177.798 175.900 -0.148 0.000 1.145 367 Y CA 1.297 59.321 58.100 -0.127 0.000 1.148 367 Y CB -0.411 38.009 38.460 -0.067 0.000 0.981 367 Y HN -0.111 nan 8.280 nan 0.000 0.507 368 L N 0.296 121.350 121.223 -0.282 0.000 2.046 368 L HA -0.203 4.135 4.340 -0.002 0.000 0.208 368 L C 2.503 179.195 176.870 -0.297 0.000 1.077 368 L CA 1.961 56.595 54.840 -0.343 0.000 0.747 368 L CB -0.644 41.293 42.059 -0.202 0.000 0.896 368 L HN 0.311 nan 8.230 nan 0.000 0.432 369 E N 0.610 120.654 120.200 -0.260 0.000 2.333 369 E HA -0.089 4.259 4.350 -0.002 0.000 0.198 369 E C 0.949 177.418 176.600 -0.219 0.000 1.007 369 E CA 0.429 56.694 56.400 -0.226 0.000 0.845 369 E CB 0.236 29.792 29.700 -0.240 0.000 0.766 369 E HN 0.459 nan 8.360 nan 0.000 0.507 370 A N 0.000 122.668 122.820 -0.254 0.000 2.254 370 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 370 A CA 0.000 51.923 52.037 -0.190 0.000 0.836 370 A CB 0.000 18.927 19.000 -0.122 0.000 0.831 370 A HN 0.000 nan 8.150 nan 0.000 0.486