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 2vxm_1_C DATA FIRST_RESID 82 DATA SEQUENCE KLKLSDWFNP FKRPEVVTMT KWKAPVVWEG TYNRAVLDNY YAKQKITVGL DATA SEQUENCE TVFAVGRYIE HYLEEFLTSA NKHFMVGHPV IFYIMVDDVS RMPLIELGPL DATA SEQUENCE RSFKVFKIKP EXXXQDISMM RMKTIGEHIV AHIQHEVDFL FCMDVDQVFQ DATA SEQUENCE DKFGVETLGE SVAQLQAWWY KADPNDFTYE RRKESAAYIP FGEGDFYYRA DATA SEQUENCE AIFGGTPTQV LNITQECFKG ILKDKKNDIE AQWHDESHLN KYFLLNKPTK DATA SEQUENCE ILSPEYCW 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 82 K HA 0.000 nan 4.320 nan 0.000 0.191 82 K C 0.000 176.600 176.600 -0.001 0.000 0.988 82 K CA 0.000 56.349 56.287 0.104 0.000 0.838 82 K CB 0.000 32.539 32.500 0.065 0.000 1.064 83 L N 3.772 124.914 121.223 -0.136 0.000 2.415 83 L HA 0.481 4.822 4.340 0.002 0.000 0.268 83 L C -0.447 176.382 176.870 -0.070 0.000 0.984 83 L CA -0.526 54.155 54.840 -0.266 0.000 0.853 83 L CB 1.269 42.825 42.059 -0.840 0.000 1.215 83 L HN 0.708 nan 8.230 nan 0.000 0.419 84 K N 1.913 122.312 120.400 -0.003 0.000 2.188 84 K HA 0.017 4.337 4.320 0.002 0.000 0.246 84 K C 0.909 177.566 176.600 0.094 0.000 1.026 84 K CA -0.149 56.166 56.287 0.046 0.000 0.871 84 K CB 0.807 33.328 32.500 0.036 0.000 1.042 84 K HN 0.661 nan 8.250 nan 0.000 0.509 85 L N 1.643 122.916 121.223 0.084 0.000 1.976 85 L HA -0.156 4.185 4.340 0.002 0.000 0.209 85 L C 1.853 178.645 176.870 -0.131 0.000 1.071 85 L CA 2.211 57.075 54.840 0.041 0.000 0.746 85 L CB -0.898 41.175 42.059 0.024 0.000 0.890 85 L HN 0.813 nan 8.230 nan 0.000 0.432 86 S N -1.146 114.519 115.700 -0.058 0.000 2.693 86 S HA -0.117 4.354 4.470 0.002 0.000 0.243 86 S C 1.122 175.701 174.600 -0.035 0.000 0.973 86 S CA 0.851 59.013 58.200 -0.064 0.000 0.969 86 S CB -0.982 62.218 63.200 0.000 0.000 0.771 86 S HN 0.556 nan 8.310 nan 0.000 0.542 87 D N 0.911 121.311 120.400 0.001 0.000 2.271 87 D HA 0.035 4.676 4.640 0.002 0.000 0.206 87 D C 1.642 178.047 176.300 0.175 0.000 0.967 87 D CA 0.785 54.838 54.000 0.088 0.000 0.867 87 D CB -0.124 40.741 40.800 0.107 0.000 0.960 87 D HN 0.840 nan 8.370 nan 0.000 0.509 88 W N -1.108 120.247 121.300 0.091 0.000 2.974 88 W HA 0.300 4.961 4.660 0.001 0.000 0.250 88 W C -0.305 176.344 176.519 0.217 0.000 1.074 88 W CA -0.473 56.954 57.345 0.136 0.000 1.410 88 W CB -0.187 29.352 29.460 0.133 0.000 0.846 88 W HN -0.296 nan 8.180 nan 0.000 0.680 89 F N 4.181 123.417 119.950 -1.189 0.000 2.411 89 F HA 0.394 4.921 4.527 0.001 0.000 0.350 89 F C -0.379 175.074 175.800 -0.579 0.000 1.114 89 F CA -0.645 56.653 58.000 -1.169 0.000 1.135 89 F CB 0.675 38.647 39.000 -1.712 0.000 1.120 89 F HN -0.135 nan 8.300 nan 0.000 0.495 90 N N 7.771 125.915 118.700 -0.928 0.000 2.752 90 N HA 0.180 4.921 4.740 0.002 0.000 0.260 90 N C -2.084 172.576 175.510 -1.416 0.000 1.562 90 N CA -1.160 51.212 53.050 -1.129 0.000 0.788 90 N CB 1.161 39.051 38.487 -0.996 0.000 1.192 90 N HN 0.348 nan 8.380 nan 0.000 0.503 91 P HA -0.209 nan 4.420 nan 0.000 0.217 91 P C 1.229 178.203 177.300 -0.544 0.000 1.148 91 P CA 1.158 63.706 63.100 -0.920 0.000 0.828 91 P CB -0.130 31.180 31.700 -0.650 0.000 0.783 92 F N 0.496 120.280 119.950 -0.275 0.000 2.529 92 F HA 0.010 4.538 4.527 0.002 0.000 0.297 92 F C 1.494 177.196 175.800 -0.164 0.000 1.114 92 F CA 0.482 58.373 58.000 -0.182 0.000 1.467 92 F CB -1.583 37.329 39.000 -0.147 0.000 1.096 92 F HN -0.158 nan 8.300 nan 0.000 0.586 93 K N 0.129 120.302 120.400 -0.379 0.000 2.404 93 K HA 0.180 4.501 4.320 0.002 0.000 0.194 93 K C 0.346 176.838 176.600 -0.180 0.000 1.023 93 K CA -0.005 56.163 56.287 -0.197 0.000 1.094 93 K CB 0.224 32.546 32.500 -0.297 0.000 0.841 93 K HN 0.069 nan 8.250 nan 0.000 0.523 94 R N 0.314 120.683 120.500 -0.218 0.000 2.638 94 R HA 0.149 4.490 4.340 0.002 0.000 0.269 94 R C -2.509 173.654 176.300 -0.228 0.000 1.393 94 R CA -1.352 54.611 56.100 -0.228 0.000 1.531 94 R CB 0.803 30.940 30.300 -0.271 0.000 1.327 94 R HN -0.013 nan 8.270 nan 0.000 0.709 95 P HA -0.108 nan 4.420 nan 0.000 0.218 95 P C 0.342 177.569 177.300 -0.122 0.000 1.148 95 P CA 1.074 64.111 63.100 -0.106 0.000 0.822 95 P CB 0.440 32.106 31.700 -0.057 0.000 0.784 96 E N 0.221 120.330 120.200 -0.151 0.000 2.304 96 E HA 0.167 4.518 4.350 0.002 0.000 0.212 96 E C 0.162 176.633 176.600 -0.215 0.000 1.185 96 E CA -0.068 56.249 56.400 -0.139 0.000 1.326 96 E CB -0.331 29.305 29.700 -0.106 0.000 1.283 96 E HN 0.166 nan 8.360 nan 0.000 0.440 97 V N -4.212 115.525 119.914 -0.295 0.000 3.204 97 V HA 0.380 4.500 4.120 0.002 0.000 0.298 97 V C -0.115 175.849 176.094 -0.216 0.000 1.328 97 V CA -1.301 60.728 62.300 -0.451 0.000 1.035 97 V CB 1.857 32.818 31.823 -1.436 0.000 1.095 97 V HN -0.198 nan 8.190 nan 0.000 0.442 98 V N 2.742 122.739 119.914 0.137 0.000 2.415 98 V HA 0.345 4.466 4.120 0.002 0.000 0.267 98 V C 1.479 177.802 176.094 0.382 0.000 1.042 98 V CA 1.032 63.511 62.300 0.298 0.000 1.000 98 V CB 0.512 32.623 31.823 0.481 0.000 1.015 98 V HN 1.241 nan 8.190 nan 0.000 0.478 99 T N 1.628 116.327 114.554 0.242 0.000 3.132 99 T HA 0.444 4.795 4.350 0.002 0.000 0.274 99 T C 0.076 174.975 174.700 0.332 0.000 1.011 99 T CA -0.275 62.047 62.100 0.370 0.000 0.899 99 T CB 0.121 69.146 68.868 0.262 0.000 1.089 99 T HN 0.311 nan 8.240 nan 0.000 0.543 100 M N 2.528 122.242 119.600 0.190 0.000 2.325 100 M HA 0.364 4.845 4.480 0.002 0.000 0.285 100 M C -0.664 175.622 176.300 -0.022 0.000 1.119 100 M CA -0.361 54.986 55.300 0.079 0.000 0.959 100 M CB 2.071 34.722 32.600 0.084 0.000 1.737 100 M HN 0.366 nan 8.290 nan 0.000 0.486 101 T N -1.185 113.226 114.554 -0.238 0.000 2.944 101 T HA 0.529 4.880 4.350 0.002 0.000 0.284 101 T C 0.958 175.389 174.700 -0.448 0.000 1.010 101 T CA -0.792 61.007 62.100 -0.501 0.000 1.025 101 T CB 1.486 69.525 68.868 -1.381 0.000 1.079 101 T HN 0.705 nan 8.240 nan 0.000 0.516 102 K N -0.131 120.082 120.400 -0.311 0.000 2.293 102 K HA -0.125 4.196 4.320 0.002 0.000 0.204 102 K C 0.789 177.498 176.600 0.182 0.000 1.045 102 K CA 1.829 58.140 56.287 0.041 0.000 0.933 102 K CB -0.409 32.243 32.500 0.253 0.000 0.736 102 K HN 0.882 nan 8.250 nan 0.000 0.463 103 W N 0.434 121.808 121.300 0.122 0.000 2.764 103 W HA 0.423 5.084 4.660 0.001 0.000 0.427 103 W C -0.909 175.670 176.519 0.100 0.000 0.896 103 W CA -1.117 56.288 57.345 0.101 0.000 2.307 103 W CB -0.115 29.405 29.460 0.101 0.000 1.192 103 W HN -0.174 nan 8.180 nan 0.000 0.731 104 K N 0.068 120.463 120.400 -0.009 0.000 3.088 104 K HA -0.196 4.125 4.320 0.002 0.000 0.273 104 K C 0.341 176.930 176.600 -0.018 0.000 1.111 104 K CA 0.820 57.109 56.287 0.005 0.000 0.803 104 K CB -1.739 30.812 32.500 0.085 0.000 1.226 104 K HN 0.459 nan 8.250 nan 0.000 0.485 105 A N 1.461 124.166 122.820 -0.191 0.000 2.301 105 A HA 0.521 4.842 4.320 0.002 0.000 0.312 105 A C -2.162 175.347 177.584 -0.124 0.000 1.182 105 A CA -1.421 50.565 52.037 -0.087 0.000 0.826 105 A CB 0.501 19.506 19.000 0.009 0.000 1.134 105 A HN -0.004 nan 8.150 nan 0.000 0.501 106 P HA 0.266 nan 4.420 nan 0.000 0.285 106 P C -0.740 176.487 177.300 -0.122 0.000 1.259 106 P CA -0.111 62.833 63.100 -0.260 0.000 0.794 106 P CB 1.372 32.600 31.700 -0.786 0.000 0.940 107 V N 4.780 124.745 119.914 0.085 0.000 2.288 107 V HA 0.070 4.191 4.120 0.002 0.000 0.266 107 V C 0.608 176.915 176.094 0.354 0.000 1.048 107 V CA -0.722 61.675 62.300 0.161 0.000 0.842 107 V CB 1.214 33.213 31.823 0.293 0.000 1.064 107 V HN 0.283 nan 8.190 nan 0.000 0.472 108 V N 5.184 125.213 119.914 0.192 0.000 2.390 108 V HA 0.118 4.239 4.120 0.002 0.000 0.260 108 V C -0.189 176.118 176.094 0.355 0.000 1.043 108 V CA -0.111 62.419 62.300 0.383 0.000 1.047 108 V CB -0.567 31.365 31.823 0.181 0.000 1.066 108 V HN 0.789 nan 8.190 nan 0.000 0.481 109 W N 2.315 123.844 121.300 0.381 0.000 2.578 109 W HA 0.490 5.151 4.660 0.001 0.000 0.346 109 W C 0.535 177.228 176.519 0.290 0.000 1.075 109 W CA -0.992 56.498 57.345 0.241 0.000 1.233 109 W CB 0.667 30.190 29.460 0.104 0.000 1.358 109 W HN 0.401 nan 8.180 nan 0.000 0.574 110 E N 1.360 121.786 120.200 0.377 0.000 2.585 110 E HA 0.219 4.570 4.350 0.002 0.000 0.252 110 E C 0.980 177.641 176.600 0.102 0.000 0.981 110 E CA 1.494 58.039 56.400 0.243 0.000 0.943 110 E CB 0.214 29.951 29.700 0.061 0.000 0.923 110 E HN 0.828 nan 8.360 nan 0.000 0.486 111 G N 3.016 111.726 108.800 -0.151 0.000 2.307 111 G HA2 -0.312 3.649 3.960 0.002 0.000 0.210 111 G HA3 -0.312 3.649 3.960 0.002 0.000 0.210 111 G C 0.958 175.715 174.900 -0.239 0.000 1.005 111 G CA 0.236 45.211 45.100 -0.208 0.000 0.634 111 G HN 0.550 nan 8.290 nan 0.000 0.496 112 T N -0.855 113.652 114.554 -0.079 0.000 3.188 112 T HA 0.527 4.878 4.350 0.002 0.000 0.250 112 T C 0.479 175.223 174.700 0.074 0.000 1.077 112 T CA 0.671 62.684 62.100 -0.145 0.000 0.967 112 T CB -0.381 68.382 68.868 -0.174 0.000 1.006 112 T HN 1.270 nan 8.240 nan 0.000 0.552 113 Y N -0.904 119.528 120.300 0.219 0.000 2.425 113 Y HA 0.698 5.249 4.550 0.001 0.000 0.344 113 Y C -0.512 175.561 175.900 0.289 0.000 0.969 113 Y CA -2.180 56.183 58.100 0.439 0.000 1.052 113 Y CB 0.898 39.740 38.460 0.637 0.000 1.215 113 Y HN -0.157 nan 8.280 nan 0.000 0.451 114 N N 3.719 122.693 118.700 0.457 0.000 2.602 114 N HA 0.106 4.847 4.740 0.002 0.000 0.238 114 N C 0.773 176.500 175.510 0.362 0.000 1.084 114 N CA -0.047 53.177 53.050 0.291 0.000 0.952 114 N CB 0.420 39.056 38.487 0.248 0.000 1.244 114 N HN 0.976 nan 8.380 nan 0.000 0.512 115 R N 2.555 123.265 120.500 0.350 0.000 2.189 115 R HA -0.067 4.274 4.340 0.002 0.000 0.223 115 R C 1.532 177.962 176.300 0.215 0.000 1.092 115 R CA 1.334 57.622 56.100 0.313 0.000 0.989 115 R CB 0.152 30.647 30.300 0.325 0.000 0.876 115 R HN 0.580 nan 8.270 nan 0.000 0.457 116 A N 0.233 123.163 122.820 0.182 0.000 1.825 116 A HA -0.121 4.200 4.320 0.002 0.000 0.214 116 A C 2.156 179.841 177.584 0.167 0.000 1.206 116 A CA 1.593 53.718 52.037 0.147 0.000 0.609 116 A CB -0.888 18.180 19.000 0.115 0.000 0.851 116 A HN 0.162 nan 8.150 nan 0.000 0.445 117 V N 0.440 120.460 119.914 0.177 0.000 2.277 117 V HA -0.360 3.761 4.120 0.002 0.000 0.253 117 V C 2.609 178.831 176.094 0.213 0.000 1.067 117 V CA 2.342 64.752 62.300 0.183 0.000 1.047 117 V CB -1.050 30.894 31.823 0.202 0.000 0.649 117 V HN 0.553 nan 8.190 nan 0.000 0.447 118 L N -0.564 120.799 121.223 0.233 0.000 1.994 118 L HA -0.184 4.157 4.340 0.002 0.000 0.208 118 L C 2.496 179.578 176.870 0.353 0.000 1.071 118 L CA 1.901 56.897 54.840 0.260 0.000 0.745 118 L CB -0.846 41.303 42.059 0.150 0.000 0.892 118 L HN 0.330 nan 8.230 nan 0.000 0.431 119 D N -0.109 120.456 120.400 0.274 0.000 2.123 119 D HA -0.210 4.431 4.640 0.002 0.000 0.196 119 D C 1.884 178.341 176.300 0.261 0.000 0.992 119 D CA 1.557 55.739 54.000 0.304 0.000 0.833 119 D CB -0.197 40.723 40.800 0.199 0.000 0.954 119 D HN 0.273 nan 8.370 nan 0.000 0.455 120 N N -0.233 118.584 118.700 0.196 0.000 2.043 120 N HA -0.236 4.505 4.740 0.002 0.000 0.193 120 N C 1.851 177.457 175.510 0.159 0.000 1.037 120 N CA 1.238 54.376 53.050 0.146 0.000 0.851 120 N CB -0.484 38.082 38.487 0.132 0.000 1.027 120 N HN 0.161 nan 8.380 nan 0.000 0.422 121 Y N 0.289 120.620 120.300 0.050 0.000 2.006 121 Y HA -0.306 4.245 4.550 0.001 0.000 0.266 121 Y C 1.872 177.737 175.900 -0.058 0.000 1.133 121 Y CA 2.156 60.224 58.100 -0.054 0.000 1.098 121 Y CB -1.181 37.177 38.460 -0.169 0.000 0.969 121 Y HN 0.225 nan 8.280 nan 0.000 0.482 122 Y N 0.020 120.281 120.300 -0.064 0.000 2.315 122 Y HA -0.214 4.337 4.550 0.002 0.000 0.288 122 Y C 2.607 178.506 175.900 -0.002 0.000 1.154 122 Y CA 1.077 59.094 58.100 -0.140 0.000 1.229 122 Y CB -0.859 37.561 38.460 -0.067 0.000 0.980 122 Y HN 0.319 nan 8.280 nan 0.000 0.540 123 A N 0.485 123.435 122.820 0.216 0.000 1.877 123 A HA -0.203 4.118 4.320 0.002 0.000 0.216 123 A C 2.154 179.753 177.584 0.025 0.000 1.186 123 A CA 1.701 53.805 52.037 0.112 0.000 0.620 123 A CB -0.454 18.571 19.000 0.042 0.000 0.822 123 A HN 0.390 nan 8.150 nan 0.000 0.443 124 K N -0.703 119.683 120.400 -0.023 0.000 2.209 124 K HA -0.164 4.157 4.320 0.002 0.000 0.204 124 K C 2.117 178.665 176.600 -0.086 0.000 1.048 124 K CA 1.415 57.670 56.287 -0.053 0.000 0.940 124 K CB -0.091 32.374 32.500 -0.058 0.000 0.729 124 K HN 0.651 nan 8.250 nan 0.000 0.451 125 Q N 1.151 120.863 119.800 -0.147 0.000 2.451 125 Q HA -0.057 4.284 4.340 0.002 0.000 0.206 125 Q C -0.388 175.602 176.000 -0.016 0.000 0.947 125 Q CA 0.464 56.184 55.803 -0.139 0.000 0.937 125 Q CB 0.166 28.730 28.738 -0.291 0.000 1.025 125 Q HN 0.082 nan 8.270 nan 0.000 0.511 126 K N 0.040 120.456 120.400 0.026 0.000 3.088 126 K HA -0.206 4.114 4.320 0.002 0.000 0.273 126 K C -0.272 176.383 176.600 0.092 0.000 1.111 126 K CA 0.639 56.959 56.287 0.054 0.000 0.803 126 K CB -2.355 30.161 32.500 0.027 0.000 1.226 126 K HN 0.419 nan 8.250 nan 0.000 0.485 127 I N -1.563 119.094 120.570 0.145 0.000 2.692 127 I HA 0.138 4.308 4.170 0.002 0.000 0.284 127 I C 0.285 176.493 176.117 0.152 0.000 1.159 127 I CA 0.447 61.852 61.300 0.176 0.000 1.423 127 I CB 1.055 39.230 38.000 0.293 0.000 1.380 127 I HN -0.014 nan 8.210 nan 0.000 0.580 128 T N 5.445 120.083 114.554 0.140 0.000 2.856 128 T HA 0.699 5.050 4.350 0.002 0.000 0.283 128 T C -0.415 174.383 174.700 0.164 0.000 1.008 128 T CA -0.553 61.620 62.100 0.123 0.000 0.997 128 T CB 1.725 70.655 68.868 0.104 0.000 0.992 128 T HN 0.500 nan 8.240 nan 0.000 0.454 129 V N 1.592 121.600 119.914 0.157 0.000 2.604 129 V HA 0.851 4.972 4.120 0.002 0.000 0.305 129 V C 0.562 176.862 176.094 0.343 0.000 1.043 129 V CA -0.804 61.648 62.300 0.255 0.000 0.888 129 V CB 1.960 33.889 31.823 0.177 0.000 0.995 129 V HN 1.047 nan 8.190 nan 0.000 0.429 130 G N 2.132 111.193 108.800 0.436 0.000 2.537 130 G HA2 0.758 4.718 3.960 0.002 0.000 0.323 130 G HA3 0.758 4.718 3.960 0.002 0.000 0.323 130 G C -1.669 173.558 174.900 0.545 0.000 1.207 130 G CA -0.671 44.737 45.100 0.513 0.000 0.976 130 G HN 0.746 nan 8.290 nan 0.000 0.487 131 L N 0.844 122.373 121.223 0.510 0.000 2.661 131 L HA 0.517 4.858 4.340 0.002 0.000 0.263 131 L C 0.206 177.329 176.870 0.422 0.000 0.956 131 L CA -0.416 54.624 54.840 0.333 0.000 0.918 131 L CB 1.518 43.546 42.059 -0.052 0.000 1.280 131 L HN 0.813 nan 8.230 nan 0.000 0.416 132 T N 1.537 116.265 114.554 0.290 0.000 2.922 132 T HA 0.774 5.125 4.350 0.002 0.000 0.285 132 T C -0.534 174.237 174.700 0.118 0.000 1.005 132 T CA -0.615 61.623 62.100 0.230 0.000 1.061 132 T CB 1.800 70.746 68.868 0.131 0.000 1.007 132 T HN 0.812 nan 8.240 nan 0.000 0.502 133 V N 2.996 122.920 119.914 0.017 0.000 2.752 133 V HA 0.585 4.706 4.120 0.002 0.000 0.302 133 V C -1.946 174.048 176.094 -0.166 0.000 1.133 133 V CA -1.068 61.139 62.300 -0.156 0.000 0.919 133 V CB 1.535 33.050 31.823 -0.513 0.000 1.026 133 V HN 0.913 nan 8.190 nan 0.000 0.429 134 F N 5.394 125.222 119.950 -0.205 0.000 2.404 134 F HA 0.824 5.352 4.527 0.001 0.000 0.354 134 F C 0.618 176.320 175.800 -0.162 0.000 1.122 134 F CA -0.140 57.773 58.000 -0.144 0.000 1.080 134 F CB 1.936 40.861 39.000 -0.124 0.000 1.131 134 F HN 0.674 nan 8.300 nan 0.000 0.471 135 A N 4.186 126.996 122.820 -0.016 0.000 2.319 135 A HA 0.840 5.161 4.320 0.002 0.000 0.310 135 A C -1.277 176.349 177.584 0.070 0.000 1.152 135 A CA -0.571 51.486 52.037 0.032 0.000 0.783 135 A CB 0.825 19.838 19.000 0.021 0.000 1.184 135 A HN 0.522 nan 8.150 nan 0.000 0.474 136 V N 1.724 121.709 119.914 0.118 0.000 3.040 136 V HA 0.836 4.957 4.120 0.002 0.000 0.312 136 V C 1.245 177.480 176.094 0.236 0.000 1.115 136 V CA 0.275 62.654 62.300 0.133 0.000 0.998 136 V CB 1.190 33.068 31.823 0.091 0.000 1.042 136 V HN 2.064 nan 8.190 nan 0.000 0.433 137 G N 2.078 110.980 108.800 0.171 0.000 2.652 137 G HA2 -0.349 3.612 3.960 0.002 0.000 0.318 137 G HA3 -0.349 3.612 3.960 0.002 0.000 0.318 137 G C 0.936 175.938 174.900 0.171 0.000 1.295 137 G CA 1.150 46.353 45.100 0.171 0.000 0.999 137 G HN 0.771 nan 8.290 nan 0.000 0.548 138 R N -0.562 120.046 120.500 0.179 0.000 2.285 138 R HA 0.052 4.393 4.340 0.002 0.000 0.213 138 R C 2.411 178.815 176.300 0.174 0.000 1.068 138 R CA 1.349 57.537 56.100 0.146 0.000 1.004 138 R CB -0.290 30.118 30.300 0.180 0.000 0.873 138 R HN 0.628 nan 8.270 nan 0.000 0.467 139 Y N 0.084 120.514 120.300 0.217 0.000 2.200 139 Y HA -0.161 4.390 4.550 0.002 0.000 0.290 139 Y C 2.052 178.064 175.900 0.186 0.000 1.137 139 Y CA 1.206 59.482 58.100 0.294 0.000 1.163 139 Y CB -0.050 38.526 38.460 0.194 0.000 0.988 139 Y HN 0.001 nan 8.280 nan 0.000 0.518 140 I N -0.161 120.544 120.570 0.225 0.000 2.163 140 I HA -0.321 3.850 4.170 0.002 0.000 0.243 140 I C 2.404 178.524 176.117 0.006 0.000 1.085 140 I CA 1.758 63.114 61.300 0.092 0.000 1.347 140 I CB -0.347 37.678 38.000 0.041 0.000 1.044 140 I HN 0.237 nan 8.210 nan 0.000 0.408 141 E N 0.093 120.249 120.200 -0.073 0.000 2.051 141 E HA -0.238 4.113 4.350 0.002 0.000 0.192 141 E C 2.178 178.554 176.600 -0.374 0.000 0.991 141 E CA 1.350 57.599 56.400 -0.252 0.000 0.799 141 E CB 0.105 29.576 29.700 -0.382 0.000 0.748 141 E HN 0.526 nan 8.360 nan 0.000 0.449 142 H N -2.318 116.642 119.070 -0.184 0.000 2.486 142 H HA 0.025 4.582 4.556 0.002 0.000 0.287 142 H C 0.907 175.850 175.328 -0.642 0.000 1.010 142 H CA 1.032 56.796 56.048 -0.473 0.000 1.324 142 H CB 0.412 29.728 29.762 -0.743 0.000 1.446 142 H HN 0.322 nan 8.280 nan 0.000 0.537 143 Y N -1.036 119.342 120.300 0.131 0.000 2.512 143 Y HA 0.031 4.582 4.550 0.001 0.000 0.268 143 Y C 2.113 178.089 175.900 0.127 0.000 1.102 143 Y CA -0.259 57.921 58.100 0.134 0.000 1.261 143 Y CB 0.161 38.719 38.460 0.164 0.000 1.250 143 Y HN -0.066 nan 8.280 nan 0.000 0.506 144 L N 1.416 122.765 121.223 0.211 0.000 2.081 144 L HA -0.218 4.123 4.340 0.002 0.000 0.212 144 L C 2.167 179.120 176.870 0.139 0.000 1.080 144 L CA 2.037 56.960 54.840 0.139 0.000 0.754 144 L CB -0.513 41.575 42.059 0.048 0.000 0.893 144 L HN 0.331 nan 8.230 nan 0.000 0.433 145 E N -0.837 119.415 120.200 0.088 0.000 2.028 145 E HA -0.229 4.122 4.350 0.002 0.000 0.191 145 E C 2.091 178.751 176.600 0.100 0.000 0.988 145 E CA 1.284 57.724 56.400 0.066 0.000 0.799 145 E CB -0.143 29.572 29.700 0.024 0.000 0.755 145 E HN 0.581 nan 8.360 nan 0.000 0.447 146 E N -0.278 119.998 120.200 0.126 0.000 2.085 146 E HA -0.205 4.146 4.350 0.002 0.000 0.194 146 E C 1.875 178.583 176.600 0.179 0.000 0.994 146 E CA 1.063 57.548 56.400 0.142 0.000 0.801 146 E CB -0.204 29.594 29.700 0.164 0.000 0.743 146 E HN 0.264 nan 8.360 nan 0.000 0.453 147 F N 1.476 121.483 119.950 0.095 0.000 2.010 147 F HA -0.221 4.307 4.527 0.001 0.000 0.296 147 F C 2.139 177.941 175.800 0.003 0.000 1.146 147 F CA 1.447 59.501 58.000 0.090 0.000 1.181 147 F CB -0.491 38.543 39.000 0.057 0.000 0.965 147 F HN -0.088 nan 8.300 nan 0.000 0.480 148 L N -0.188 121.057 121.223 0.037 0.000 2.137 148 L HA -0.314 4.027 4.340 0.002 0.000 0.213 148 L C 2.267 179.001 176.870 -0.225 0.000 1.085 148 L CA 1.951 56.669 54.840 -0.202 0.000 0.760 148 L CB -1.044 41.032 42.059 0.028 0.000 0.893 148 L HN 0.321 nan 8.230 nan 0.000 0.434 149 T N -1.250 113.250 114.554 -0.089 0.000 2.770 149 T HA -0.133 4.218 4.350 0.002 0.000 0.263 149 T C 2.074 176.702 174.700 -0.119 0.000 1.039 149 T CA 1.495 63.556 62.100 -0.066 0.000 1.142 149 T CB -0.199 68.666 68.868 -0.006 0.000 0.868 149 T HN 0.543 nan 8.240 nan 0.000 0.435 150 S N 2.233 117.884 115.700 -0.082 0.000 2.402 150 S HA 0.048 4.519 4.470 0.002 0.000 0.229 150 S C 2.443 176.865 174.600 -0.297 0.000 1.021 150 S CA 0.830 59.023 58.200 -0.012 0.000 0.974 150 S CB -0.672 62.687 63.200 0.266 0.000 0.800 150 S HN 0.487 nan 8.310 nan 0.000 0.484 151 A N 2.922 125.364 122.820 -0.629 0.000 1.933 151 A HA -0.163 4.158 4.320 0.002 0.000 0.218 151 A C 2.225 179.596 177.584 -0.356 0.000 1.175 151 A CA 1.714 53.089 52.037 -1.103 0.000 0.628 151 A CB -0.992 17.228 19.000 -1.300 0.000 0.814 151 A HN 0.583 nan 8.150 nan 0.000 0.444 152 N N 0.208 118.803 118.700 -0.175 0.000 2.028 152 N HA -0.192 4.549 4.740 0.002 0.000 0.194 152 N C 1.803 177.265 175.510 -0.079 0.000 1.050 152 N CA 1.952 55.030 53.050 0.047 0.000 0.848 152 N CB -0.420 38.074 38.487 0.011 0.000 1.038 152 N HN 0.560 nan 8.380 nan 0.000 0.423 153 K N -0.714 119.565 120.400 -0.201 0.000 2.089 153 K HA -0.189 4.132 4.320 0.002 0.000 0.210 153 K C 1.439 177.800 176.600 -0.397 0.000 1.048 153 K CA 1.598 57.675 56.287 -0.351 0.000 0.926 153 K CB -0.063 32.108 32.500 -0.548 0.000 0.714 153 K HN 0.433 nan 8.250 nan 0.000 0.448 154 H N -2.386 116.632 119.070 -0.087 0.000 2.788 154 H HA 0.054 4.611 4.556 0.001 0.000 0.262 154 H C -0.298 175.008 175.328 -0.036 0.000 0.968 154 H CA -0.249 55.782 56.048 -0.028 0.000 1.218 154 H CB 0.037 29.852 29.762 0.088 0.000 1.443 154 H HN 0.059 nan 8.280 nan 0.000 0.478 155 F N 3.757 123.525 119.950 -0.303 0.000 2.466 155 F HA 0.124 4.652 4.527 0.002 0.000 0.363 155 F C 0.719 176.520 175.800 0.002 0.000 1.109 155 F CA -0.575 57.306 58.000 -0.197 0.000 1.161 155 F CB 0.277 39.048 39.000 -0.383 0.000 1.117 155 F HN 0.003 nan 8.300 nan 0.000 0.539 156 M N 5.297 124.587 119.600 -0.516 0.000 2.210 156 M HA -0.185 4.296 4.480 0.002 0.000 0.198 156 M C -0.423 175.825 176.300 -0.086 0.000 0.319 156 M CA 0.384 55.441 55.300 -0.405 0.000 0.399 156 M CB -2.994 29.211 32.600 -0.657 0.000 1.227 156 M HN 0.172 nan 8.290 nan 0.000 0.931 157 V N -0.285 119.616 119.914 -0.021 0.000 2.475 157 V HA 0.389 4.510 4.120 0.002 0.000 0.292 157 V C 1.645 177.751 176.094 0.021 0.000 1.003 157 V CA 0.976 63.280 62.300 0.007 0.000 1.120 157 V CB -0.038 31.796 31.823 0.018 0.000 0.937 157 V HN 0.970 nan 8.190 nan 0.000 0.476 158 G N 3.057 111.834 108.800 -0.038 0.000 2.380 158 G HA2 -0.124 3.837 3.960 0.002 0.000 0.197 158 G HA3 -0.124 3.837 3.960 0.002 0.000 0.197 158 G C 0.030 174.716 174.900 -0.357 0.000 1.001 158 G CA -0.120 44.869 45.100 -0.184 0.000 0.668 158 G HN 0.737 nan 8.290 nan 0.000 0.483 159 H N 0.735 119.758 119.070 -0.079 0.000 2.737 159 H HA 0.469 5.026 4.556 0.002 0.000 0.358 159 H C -2.673 172.607 175.328 -0.079 0.000 1.187 159 H CA -1.850 54.157 56.048 -0.068 0.000 1.221 159 H CB 1.802 31.517 29.762 -0.078 0.000 1.799 159 H HN 0.017 nan 8.280 nan 0.000 0.568 160 P HA 0.056 nan 4.420 nan 0.000 0.271 160 P C -0.795 176.494 177.300 -0.020 0.000 1.216 160 P CA 0.066 63.162 63.100 -0.007 0.000 0.771 160 P CB 0.694 32.400 31.700 0.010 0.000 0.864 161 V N 4.834 124.678 119.914 -0.117 0.000 2.888 161 V HA 0.449 4.569 4.120 0.002 0.000 0.309 161 V C -0.169 175.723 176.094 -0.336 0.000 1.114 161 V CA -0.498 61.696 62.300 -0.177 0.000 0.940 161 V CB 2.214 33.888 31.823 -0.248 0.000 1.021 161 V HN 0.355 nan 8.190 nan 0.000 0.426 162 I N 3.716 124.119 120.570 -0.278 0.000 2.465 162 I HA 0.493 4.664 4.170 0.002 0.000 0.291 162 I C -1.120 174.776 176.117 -0.368 0.000 1.014 162 I CA -0.271 60.802 61.300 -0.378 0.000 1.093 162 I CB 1.891 39.673 38.000 -0.364 0.000 1.267 162 I HN 0.444 nan 8.210 nan 0.000 0.431 163 F N 5.355 125.213 119.950 -0.154 0.000 2.385 163 F HA 0.381 4.909 4.527 0.002 0.000 0.360 163 F C -0.553 175.211 175.800 -0.059 0.000 1.122 163 F CA -0.806 57.200 58.000 0.010 0.000 1.090 163 F CB 0.863 39.992 39.000 0.214 0.000 1.150 163 F HN 0.324 nan 8.300 nan 0.000 0.472 164 Y N 4.596 125.096 120.300 0.333 0.000 2.518 164 Y HA 0.297 4.847 4.550 0.001 0.000 0.344 164 Y C 0.066 176.013 175.900 0.078 0.000 0.982 164 Y CA -1.041 57.194 58.100 0.224 0.000 1.234 164 Y CB 0.193 38.771 38.460 0.197 0.000 1.114 164 Y HN 0.262 nan 8.280 nan 0.000 0.515 165 I N 5.110 125.752 120.570 0.121 0.000 2.281 165 I HA 0.183 4.354 4.170 0.002 0.000 0.293 165 I C -0.259 175.778 176.117 -0.134 0.000 1.085 165 I CA -0.783 60.480 61.300 -0.062 0.000 1.257 165 I CB 0.059 37.969 38.000 -0.150 0.000 1.430 165 I HN 0.560 nan 8.210 nan 0.000 0.489 166 M N 7.320 126.689 119.600 -0.385 0.000 2.144 166 M HA 0.395 4.876 4.480 0.002 0.000 0.356 166 M C 0.108 176.190 176.300 -0.363 0.000 1.217 166 M CA -0.187 54.798 55.300 -0.524 0.000 1.087 166 M CB 1.270 32.980 32.600 -1.482 0.000 1.609 166 M HN 0.493 nan 8.290 nan 0.000 0.467 167 V N 0.514 120.341 119.914 -0.146 0.000 3.156 167 V HA 0.754 4.875 4.120 0.002 0.000 0.311 167 V C -0.237 175.862 176.094 0.008 0.000 1.208 167 V CA -0.596 61.669 62.300 -0.059 0.000 1.063 167 V CB 2.252 34.042 31.823 -0.055 0.000 1.098 167 V HN 0.846 nan 8.190 nan 0.000 0.452 168 D N -0.751 119.667 120.400 0.030 0.000 2.454 168 D HA 0.194 4.835 4.640 0.002 0.000 0.214 168 D C -0.109 176.210 176.300 0.032 0.000 1.088 168 D CA 0.539 54.568 54.000 0.047 0.000 0.855 168 D CB 0.742 41.580 40.800 0.063 0.000 1.025 168 D HN 0.661 nan 8.370 nan 0.000 0.502 169 D N 0.296 120.706 120.400 0.016 0.000 2.476 169 D HA 0.173 4.814 4.640 0.002 0.000 0.251 169 D C 1.077 177.369 176.300 -0.014 0.000 1.291 169 D CA -0.662 53.341 54.000 0.006 0.000 0.939 169 D CB 2.154 42.959 40.800 0.009 0.000 1.221 169 D HN -0.264 nan 8.370 nan 0.000 0.567 170 V N 3.127 123.031 119.914 -0.018 0.000 2.220 170 V HA -0.268 3.853 4.120 0.002 0.000 0.246 170 V C 2.466 178.536 176.094 -0.041 0.000 1.049 170 V CA 2.411 64.690 62.300 -0.036 0.000 1.003 170 V CB -1.035 30.769 31.823 -0.032 0.000 0.634 170 V HN 0.793 nan 8.190 nan 0.000 0.444 171 S N 2.677 118.359 115.700 -0.030 0.000 2.432 171 S HA -0.372 4.099 4.470 0.002 0.000 0.266 171 S C 1.395 175.973 174.600 -0.038 0.000 1.076 171 S CA 2.138 60.320 58.200 -0.030 0.000 1.320 171 S CB -1.167 62.020 63.200 -0.021 0.000 1.222 171 S HN 0.803 nan 8.310 nan 0.000 0.439 172 R N 1.112 121.590 120.500 -0.036 0.000 3.955 172 R HA 0.222 4.563 4.340 0.002 0.000 0.170 172 R C -0.390 175.877 176.300 -0.054 0.000 1.821 172 R CA 0.160 56.234 56.100 -0.043 0.000 1.329 172 R CB -0.708 29.568 30.300 -0.039 0.000 1.345 172 R HN 0.285 nan 8.270 nan 0.000 0.763 173 M N 3.741 123.302 119.600 -0.065 0.000 2.103 173 M HA 0.230 4.711 4.480 0.002 0.000 0.350 173 M C -2.044 174.204 176.300 -0.087 0.000 1.100 173 M CA -2.899 52.346 55.300 -0.091 0.000 1.042 173 M CB 1.512 34.043 32.600 -0.114 0.000 1.368 173 M HN 0.264 nan 8.290 nan 0.000 0.404 174 P HA 0.180 nan 4.420 nan 0.000 0.226 174 P C -0.125 177.139 177.300 -0.060 0.000 1.783 174 P CA -0.050 63.017 63.100 -0.056 0.000 0.980 174 P CB -0.196 31.477 31.700 -0.044 0.000 1.967 175 L N 1.747 122.919 121.223 -0.085 0.000 2.482 175 L HA 0.200 4.541 4.340 0.002 0.000 0.273 175 L C 1.266 178.191 176.870 0.091 0.000 1.228 175 L CA 0.008 54.801 54.840 -0.077 0.000 0.827 175 L CB 0.088 42.094 42.059 -0.088 0.000 1.099 175 L HN 0.228 nan 8.230 nan 0.000 0.494 176 I N -1.914 118.826 120.570 0.282 0.000 3.145 176 I HA 0.446 4.616 4.170 0.002 0.000 0.313 176 I C -0.593 175.658 176.117 0.223 0.000 1.122 176 I CA -0.990 60.445 61.300 0.224 0.000 0.987 176 I CB 2.033 40.139 38.000 0.176 0.000 1.236 176 I HN 0.463 nan 8.210 nan 0.000 0.453 177 E N 2.766 123.021 120.200 0.091 0.000 2.029 177 E HA 0.338 4.689 4.350 0.002 0.000 0.276 177 E C -0.855 175.720 176.600 -0.041 0.000 1.163 177 E CA -0.388 56.024 56.400 0.019 0.000 0.909 177 E CB 0.532 30.235 29.700 0.006 0.000 1.046 177 E HN 0.419 nan 8.360 nan 0.000 0.406 178 L N 2.995 124.129 121.223 -0.149 0.000 2.452 178 L HA 0.325 4.666 4.340 0.002 0.000 0.267 178 L C 1.082 177.873 176.870 -0.132 0.000 1.188 178 L CA -0.303 54.417 54.840 -0.201 0.000 0.821 178 L CB 0.737 42.537 42.059 -0.432 0.000 1.102 178 L HN 0.581 nan 8.230 nan 0.000 0.470 179 G N 1.084 109.820 108.800 -0.105 0.000 2.557 179 G HA2 0.494 4.455 3.960 0.002 0.000 0.302 179 G HA3 0.494 4.455 3.960 0.002 0.000 0.302 179 G C -2.639 172.200 174.900 -0.102 0.000 1.311 179 G CA -1.343 43.704 45.100 -0.087 0.000 1.030 179 G HN 0.361 nan 8.290 nan 0.000 0.509 180 P HA 0.042 nan 4.420 nan 0.000 0.264 180 P C 0.627 177.868 177.300 -0.099 0.000 1.173 180 P CA 0.433 63.482 63.100 -0.084 0.000 0.761 180 P CB 0.258 31.917 31.700 -0.068 0.000 0.794 181 L N -1.393 119.770 121.223 -0.100 0.000 4.179 181 L HA -0.292 4.049 4.340 0.002 0.000 0.418 181 L C 0.399 177.178 176.870 -0.151 0.000 1.168 181 L CA 0.762 55.539 54.840 -0.105 0.000 0.972 181 L CB -1.309 40.699 42.059 -0.084 0.000 2.005 181 L HN 0.523 nan 8.230 nan 0.000 0.935 182 R N 0.205 120.590 120.500 -0.192 0.000 2.670 182 R HA 0.741 5.082 4.340 0.002 0.000 0.289 182 R C -0.250 175.859 176.300 -0.317 0.000 0.965 182 R CA 0.315 56.234 56.100 -0.301 0.000 0.899 182 R CB 2.128 32.257 30.300 -0.285 0.000 1.173 182 R HN 0.248 nan 8.270 nan 0.000 0.456 183 S N 1.551 117.026 115.700 -0.376 0.000 2.537 183 S HA 0.541 5.012 4.470 0.002 0.000 0.270 183 S C -0.800 173.656 174.600 -0.240 0.000 1.142 183 S CA -0.947 57.063 58.200 -0.317 0.000 0.870 183 S CB 0.907 63.991 63.200 -0.192 0.000 1.112 183 S HN 0.344 nan 8.310 nan 0.000 0.466 184 F N 1.281 121.190 119.950 -0.068 0.000 2.291 184 F HA 0.717 5.245 4.527 0.002 0.000 0.305 184 F C 0.810 176.516 175.800 -0.157 0.000 1.171 184 F CA -0.829 57.139 58.000 -0.054 0.000 1.090 184 F CB 0.851 39.835 39.000 -0.027 0.000 1.436 184 F HN 0.742 nan 8.300 nan 0.000 0.509 185 K N 1.091 121.528 120.400 0.060 0.000 2.372 185 K HA 0.293 4.614 4.320 0.002 0.000 0.354 185 K C -2.368 174.064 176.600 -0.280 0.000 1.394 185 K CA -0.194 55.987 56.287 -0.177 0.000 1.138 185 K CB 0.722 33.122 32.500 -0.166 0.000 1.399 185 K HN 0.340 nan 8.250 nan 0.000 0.480 186 V N 4.494 124.144 119.914 -0.439 0.000 2.532 186 V HA 0.655 4.776 4.120 0.002 0.000 0.295 186 V C -0.585 175.126 176.094 -0.637 0.000 1.041 186 V CA -0.450 61.611 62.300 -0.398 0.000 0.926 186 V CB 1.075 32.732 31.823 -0.277 0.000 0.992 186 V HN 0.501 nan 8.190 nan 0.000 0.457 187 F N 2.070 121.971 119.950 -0.082 0.000 2.556 187 F HA 0.521 5.049 4.527 0.001 0.000 0.314 187 F C 0.055 175.824 175.800 -0.053 0.000 1.106 187 F CA -0.805 57.173 58.000 -0.036 0.000 0.911 187 F CB 1.958 40.946 39.000 -0.021 0.000 1.190 187 F HN 0.280 nan 8.300 nan 0.000 0.448 188 K N 5.283 125.782 120.400 0.166 0.000 2.253 188 K HA 0.581 4.902 4.320 0.002 0.000 0.277 188 K C -0.738 175.937 176.600 0.125 0.000 1.053 188 K CA -0.382 55.962 56.287 0.095 0.000 0.892 188 K CB 0.619 33.155 32.500 0.059 0.000 1.102 188 K HN 0.754 nan 8.250 nan 0.000 0.469 189 I N 0.618 121.252 120.570 0.106 0.000 2.607 189 I HA 0.393 4.564 4.170 0.002 0.000 0.305 189 I C -0.254 175.922 176.117 0.098 0.000 0.995 189 I CA -1.171 60.204 61.300 0.125 0.000 1.148 189 I CB 1.517 39.621 38.000 0.174 0.000 1.323 189 I HN 0.502 nan 8.210 nan 0.000 0.461 190 K N 4.656 125.109 120.400 0.089 0.000 2.447 190 K HA 0.279 4.600 4.320 0.002 0.000 0.281 190 K C -2.319 174.325 176.600 0.072 0.000 1.031 190 K CA -1.024 55.305 56.287 0.069 0.000 1.019 190 K CB 0.242 32.776 32.500 0.057 0.000 0.918 190 K HN 0.435 nan 8.250 nan 0.000 0.476 191 P HA 0.085 nan 4.420 nan 0.000 0.271 191 P C -0.779 176.553 177.300 0.054 0.000 1.226 191 P CA -0.048 63.089 63.100 0.061 0.000 0.765 191 P CB 0.901 32.633 31.700 0.054 0.000 0.835 197 D N 0.073 120.490 120.400 0.028 0.000 2.232 197 D HA 0.284 4.925 4.640 0.002 0.000 0.242 197 D C 0.284 176.602 176.300 0.029 0.000 1.330 197 D CA 0.106 54.120 54.000 0.024 0.000 0.954 197 D CB 0.107 40.915 40.800 0.013 0.000 1.202 197 D HN 0.495 nan 8.370 nan 0.000 0.530 198 I N 0.616 121.202 120.570 0.027 0.000 2.662 198 I HA -0.122 4.049 4.170 0.002 0.000 0.285 198 I C 1.150 177.276 176.117 0.016 0.000 1.161 198 I CA 0.377 61.700 61.300 0.039 0.000 1.415 198 I CB 0.084 38.101 38.000 0.029 0.000 1.385 198 I HN 0.213 nan 8.210 nan 0.000 0.552 199 S N 6.500 122.207 115.700 0.012 0.000 2.575 199 S HA 0.061 4.532 4.470 0.002 0.000 0.237 199 S C 1.193 175.767 174.600 -0.043 0.000 0.975 199 S CA -0.365 57.829 58.200 -0.010 0.000 0.960 199 S CB -0.373 62.819 63.200 -0.014 0.000 0.822 199 S HN 0.743 nan 8.310 nan 0.000 0.472 200 M N -0.154 119.430 119.600 -0.027 0.000 2.748 200 M HA 0.166 4.647 4.480 0.002 0.000 0.241 200 M C 1.000 177.276 176.300 -0.040 0.000 1.080 200 M CA 0.658 55.931 55.300 -0.045 0.000 1.068 200 M CB -1.066 31.535 32.600 0.002 0.000 1.536 200 M HN 0.219 nan 8.290 nan 0.000 0.540 201 M N 1.034 120.631 119.600 -0.005 0.000 2.691 201 M HA 0.061 4.542 4.480 0.002 0.000 0.227 201 M C 1.775 178.091 176.300 0.026 0.000 1.120 201 M CA 0.708 56.079 55.300 0.119 0.000 1.034 201 M CB -1.368 31.314 32.600 0.137 0.000 1.675 201 M HN 0.562 nan 8.290 nan 0.000 0.514 202 R N 0.205 120.617 120.500 -0.147 0.000 2.235 202 R HA 0.004 4.345 4.340 0.002 0.000 0.213 202 R C 1.630 177.745 176.300 -0.309 0.000 1.059 202 R CA 0.697 56.559 56.100 -0.397 0.000 0.997 202 R CB -0.216 29.536 30.300 -0.913 0.000 0.884 202 R HN 0.180 nan 8.270 nan 0.000 0.462 203 M N 1.618 121.131 119.600 -0.144 0.000 2.279 203 M HA -0.106 4.375 4.480 0.002 0.000 0.264 203 M C 2.112 178.329 176.300 -0.138 0.000 1.062 203 M CA 1.555 56.807 55.300 -0.080 0.000 1.099 203 M CB -0.695 31.918 32.600 0.022 0.000 1.394 203 M HN 0.267 nan 8.290 nan 0.000 0.426 204 K N 0.153 120.439 120.400 -0.190 0.000 2.026 204 K HA -0.131 4.190 4.320 0.002 0.000 0.208 204 K C 1.792 178.252 176.600 -0.233 0.000 1.048 204 K CA 1.959 57.983 56.287 -0.437 0.000 0.929 204 K CB 0.008 32.245 32.500 -0.439 0.000 0.713 204 K HN 0.235 nan 8.250 nan 0.000 0.439 205 T N 2.051 116.551 114.554 -0.090 0.000 2.569 205 T HA -0.176 4.175 4.350 0.002 0.000 0.263 205 T C 1.942 176.703 174.700 0.101 0.000 1.074 205 T CA 1.912 64.058 62.100 0.077 0.000 1.176 205 T CB -0.404 68.651 68.868 0.311 0.000 0.863 205 T HN 0.203 nan 8.240 nan 0.000 0.410 206 I N 1.470 122.098 120.570 0.096 0.000 2.143 206 I HA -0.269 3.902 4.170 0.002 0.000 0.245 206 I C 2.866 178.947 176.117 -0.059 0.000 1.068 206 I CA 1.684 63.008 61.300 0.042 0.000 1.326 206 I CB -0.960 37.050 38.000 0.018 0.000 1.028 206 I HN 0.399 nan 8.210 nan 0.000 0.412 207 G N 0.219 108.957 108.800 -0.104 0.000 2.433 207 G HA2 -0.234 3.727 3.960 0.002 0.000 0.216 207 G HA3 -0.234 3.727 3.960 0.002 0.000 0.216 207 G C 1.467 176.260 174.900 -0.179 0.000 1.186 207 G CA 0.796 45.808 45.100 -0.148 0.000 0.779 207 G HN 0.465 nan 8.290 nan 0.000 0.543 208 E N -0.123 119.954 120.200 -0.206 0.000 2.085 208 E HA -0.168 4.183 4.350 0.002 0.000 0.194 208 E C 2.244 178.633 176.600 -0.352 0.000 0.994 208 E CA 0.995 57.236 56.400 -0.265 0.000 0.801 208 E CB -0.279 29.246 29.700 -0.292 0.000 0.743 208 E HN 0.488 nan 8.360 nan 0.000 0.453 209 H N 0.158 119.024 119.070 -0.338 0.000 2.491 209 H HA -0.021 4.536 4.556 0.002 0.000 0.290 209 H C 2.156 177.083 175.328 -0.669 0.000 1.050 209 H CA 0.836 56.538 56.048 -0.576 0.000 1.309 209 H CB 0.129 29.517 29.762 -0.623 0.000 1.392 209 H HN 0.206 nan 8.280 nan 0.000 0.554 210 I N -0.137 120.247 120.570 -0.310 0.000 2.141 210 I HA -0.218 3.953 4.170 0.002 0.000 0.236 210 I C 2.443 178.440 176.117 -0.200 0.000 1.071 210 I CA 0.732 61.879 61.300 -0.256 0.000 1.345 210 I CB -0.281 37.616 38.000 -0.171 0.000 1.066 210 I HN -0.023 nan 8.210 nan 0.000 0.406 211 V N 1.302 121.115 119.914 -0.168 0.000 2.469 211 V HA -0.309 3.812 4.120 0.002 0.000 0.251 211 V C 2.652 178.687 176.094 -0.099 0.000 1.064 211 V CA 1.973 64.203 62.300 -0.116 0.000 1.066 211 V CB -1.132 30.624 31.823 -0.111 0.000 0.667 211 V HN 0.502 nan 8.190 nan 0.000 0.461 212 A N 0.230 122.951 122.820 -0.165 0.000 1.873 212 A HA -0.159 4.162 4.320 0.002 0.000 0.215 212 A C 1.949 179.558 177.584 0.041 0.000 1.186 212 A CA 2.529 54.507 52.037 -0.097 0.000 0.616 212 A CB -0.334 18.562 19.000 -0.174 0.000 0.823 212 A HN 0.927 nan 8.150 nan 0.000 0.442 213 H N -5.060 114.030 119.070 0.034 0.000 2.129 213 H HA 0.274 4.831 4.556 0.001 0.000 0.165 213 H C 1.412 176.811 175.328 0.118 0.000 0.928 213 H CA 0.128 56.237 56.048 0.102 0.000 0.904 213 H CB -0.547 29.305 29.762 0.149 0.000 0.940 213 H HN 0.119 nan 8.280 nan 0.000 0.394 214 I N 1.377 121.877 120.570 -0.116 0.000 2.285 214 I HA -0.361 3.810 4.170 0.002 0.000 0.253 214 I C 2.558 178.710 176.117 0.059 0.000 1.104 214 I CA 2.284 63.590 61.300 0.009 0.000 1.372 214 I CB -0.278 37.493 38.000 -0.381 0.000 1.057 214 I HN 0.409 nan 8.210 nan 0.000 0.431 215 Q N 0.342 120.146 119.800 0.006 0.000 2.050 215 Q HA -0.283 4.058 4.340 0.002 0.000 0.202 215 Q C 2.331 178.377 176.000 0.076 0.000 0.980 215 Q CA 1.775 57.582 55.803 0.007 0.000 0.840 215 Q CB -0.298 28.425 28.738 -0.024 0.000 0.898 215 Q HN 0.488 nan 8.270 nan 0.000 0.424 216 H N -0.058 119.040 119.070 0.047 0.000 2.521 216 H HA -0.021 4.536 4.556 0.002 0.000 0.286 216 H C 0.968 176.348 175.328 0.088 0.000 1.034 216 H CA 1.626 57.711 56.048 0.062 0.000 1.278 216 H CB 0.457 30.267 29.762 0.080 0.000 1.386 216 H HN 0.555 nan 8.280 nan 0.000 0.567 217 E N -0.190 120.190 120.200 0.301 0.000 2.290 217 E HA 0.076 4.427 4.350 0.002 0.000 0.197 217 E C 0.689 177.412 176.600 0.204 0.000 0.948 217 E CA 0.399 56.954 56.400 0.259 0.000 0.895 217 E CB 0.832 30.724 29.700 0.321 0.000 0.865 217 E HN 0.181 nan 8.360 nan 0.000 0.486 218 V N -1.173 118.853 119.914 0.186 0.000 2.960 218 V HA 0.313 4.434 4.120 0.002 0.000 0.315 218 V C -0.090 176.030 176.094 0.043 0.000 1.087 218 V CA -0.834 61.556 62.300 0.150 0.000 0.982 218 V CB 2.227 34.187 31.823 0.227 0.000 1.039 218 V HN -0.123 nan 8.190 nan 0.000 0.437 219 D N 1.004 121.418 120.400 0.022 0.000 2.305 219 D HA 0.210 4.851 4.640 0.002 0.000 0.206 219 D C -0.448 175.481 176.300 -0.619 0.000 0.974 219 D CA 1.506 55.382 54.000 -0.207 0.000 0.871 219 D CB 0.464 41.234 40.800 -0.049 0.000 0.947 219 D HN 0.523 nan 8.370 nan 0.000 0.516 220 F N 0.279 120.233 119.950 0.007 0.000 2.608 220 F HA 0.370 4.898 4.527 0.002 0.000 0.309 220 F C -0.691 175.114 175.800 0.007 0.000 1.103 220 F CA -1.119 56.853 58.000 -0.048 0.000 0.954 220 F CB 2.145 41.081 39.000 -0.107 0.000 1.267 220 F HN -0.327 nan 8.300 nan 0.000 0.444 221 L N 2.941 124.213 121.223 0.081 0.000 2.381 221 L HA 0.763 5.104 4.340 0.002 0.000 0.268 221 L C -1.940 174.900 176.870 -0.049 0.000 0.997 221 L CA -0.532 54.362 54.840 0.091 0.000 0.818 221 L CB 1.513 43.583 42.059 0.018 0.000 1.310 221 L HN 0.457 nan 8.230 nan 0.000 0.416 222 F N 2.550 122.597 119.950 0.162 0.000 2.561 222 F HA 0.650 5.178 4.527 0.002 0.000 0.321 222 F C -0.465 175.256 175.800 -0.130 0.000 1.065 222 F CA -0.459 57.576 58.000 0.058 0.000 0.934 222 F CB 2.068 41.203 39.000 0.224 0.000 1.215 222 F HN 0.404 nan 8.300 nan 0.000 0.471 223 C N 4.205 123.415 119.300 -0.150 0.000 2.346 223 C HA 0.759 5.220 4.460 0.002 0.000 0.326 223 C C -0.406 174.436 174.990 -0.247 0.000 1.224 223 C CA -1.018 57.780 59.018 -0.366 0.000 1.408 223 C CB -0.010 27.143 27.740 -0.978 0.000 2.089 223 C HN 0.651 nan 8.230 nan 0.000 0.456 224 M N 1.987 121.531 119.600 -0.093 0.000 2.591 224 M HA 0.397 4.878 4.480 0.002 0.000 0.306 224 M C -1.128 175.078 176.300 -0.157 0.000 1.190 224 M CA -0.454 54.804 55.300 -0.071 0.000 0.889 224 M CB 1.733 34.356 32.600 0.038 0.000 1.728 224 M HN 0.497 nan 8.290 nan 0.000 0.458 225 D N 1.435 121.758 120.400 -0.128 0.000 2.345 225 D HA 0.056 4.697 4.640 0.002 0.000 0.247 225 D C 0.776 176.884 176.300 -0.319 0.000 1.108 225 D CA -0.053 53.839 54.000 -0.179 0.000 0.894 225 D CB 2.137 42.871 40.800 -0.109 0.000 1.203 225 D HN 0.389 nan 8.370 nan 0.000 0.430 226 V N 2.092 121.780 119.914 -0.377 0.000 2.427 226 V HA -0.164 3.957 4.120 0.002 0.000 0.248 226 V C 0.721 176.757 176.094 -0.097 0.000 1.051 226 V CA 1.481 63.519 62.300 -0.436 0.000 1.048 226 V CB -0.271 31.410 31.823 -0.238 0.000 0.666 226 V HN 0.580 nan 8.190 nan 0.000 0.456 227 D N 2.149 122.432 120.400 -0.194 0.000 2.671 227 D HA 0.142 4.783 4.640 0.002 0.000 0.228 227 D C -0.011 176.185 176.300 -0.173 0.000 1.102 227 D CA -0.033 53.669 54.000 -0.496 0.000 1.044 227 D CB -0.364 39.773 40.800 -1.105 0.000 1.113 227 D HN 0.842 nan 8.370 nan 0.000 0.480 228 Q N -1.180 118.660 119.800 0.066 0.000 2.617 228 Q HA 0.444 4.785 4.340 0.002 0.000 0.270 228 Q C -1.709 174.380 176.000 0.149 0.000 0.967 228 Q CA -1.206 54.641 55.803 0.072 0.000 0.887 228 Q CB 1.236 29.963 28.738 -0.017 0.000 1.516 228 Q HN 0.074 nan 8.270 nan 0.000 0.395 229 V N -1.050 118.911 119.914 0.078 0.000 2.604 229 V HA 0.693 4.814 4.120 0.002 0.000 0.305 229 V C -0.726 175.384 176.094 0.026 0.000 1.043 229 V CA -0.894 61.469 62.300 0.105 0.000 0.888 229 V CB 1.139 33.054 31.823 0.154 0.000 0.995 229 V HN 0.732 nan 8.190 nan 0.000 0.429 230 F N 3.442 123.394 119.950 0.003 0.000 2.571 230 F HA 0.310 4.838 4.527 0.002 0.000 0.384 230 F C 1.606 177.419 175.800 0.022 0.000 1.058 230 F CA 0.311 58.324 58.000 0.020 0.000 1.200 230 F CB 0.842 39.895 39.000 0.088 0.000 1.077 230 F HN 0.597 nan 8.300 nan 0.000 0.558 231 Q N 1.204 121.021 119.800 0.029 0.000 2.391 231 Q HA 0.120 4.461 4.340 0.002 0.000 0.211 231 Q C 0.078 175.898 176.000 -0.300 0.000 0.908 231 Q CA 0.698 56.466 55.803 -0.059 0.000 0.920 231 Q CB 0.680 29.400 28.738 -0.030 0.000 1.056 231 Q HN 0.680 nan 8.270 nan 0.000 0.523 232 D N -0.383 119.754 120.400 -0.439 0.000 2.639 232 D HA 0.115 4.756 4.640 0.002 0.000 0.271 232 D C -0.885 175.261 176.300 -0.257 0.000 1.254 232 D CA -0.521 53.181 54.000 -0.497 0.000 0.810 232 D CB 1.633 42.336 40.800 -0.162 0.000 1.351 232 D HN -0.293 nan 8.370 nan 0.000 0.427 233 K N 1.217 121.625 120.400 0.014 0.000 2.466 233 K HA 0.015 4.336 4.320 0.002 0.000 0.278 233 K C -0.268 176.526 176.600 0.323 0.000 1.048 233 K CA 0.417 56.852 56.287 0.248 0.000 1.088 233 K CB -0.233 32.397 32.500 0.217 0.000 0.884 233 K HN 0.288 nan 8.250 nan 0.000 0.478 234 F N 2.845 122.925 119.950 0.217 0.000 2.307 234 F HA 0.356 4.884 4.527 0.002 0.000 0.369 234 F C 0.529 176.288 175.800 -0.068 0.000 1.076 234 F CA -0.386 57.739 58.000 0.209 0.000 1.149 234 F CB 0.610 39.861 39.000 0.418 0.000 1.410 234 F HN 0.542 nan 8.300 nan 0.000 0.481 235 G N 2.044 110.718 108.800 -0.209 0.000 2.938 235 G HA2 0.347 4.308 3.960 0.002 0.000 0.258 235 G HA3 0.347 4.308 3.960 0.002 0.000 0.258 235 G C 0.759 175.360 174.900 -0.497 0.000 1.356 235 G CA -0.200 44.722 45.100 -0.297 0.000 1.052 235 G HN 0.581 nan 8.290 nan 0.000 0.550 236 V N -0.496 119.125 119.914 -0.489 0.000 2.764 236 V HA -0.196 3.924 4.120 0.002 0.000 0.261 236 V C 2.319 178.008 176.094 -0.676 0.000 1.108 236 V CA 2.554 64.446 62.300 -0.680 0.000 1.129 236 V CB -0.905 30.521 31.823 -0.662 0.000 0.701 236 V HN 0.779 nan 8.190 nan 0.000 0.495 237 E N 2.592 122.421 120.200 -0.617 0.000 2.338 237 E HA -0.202 4.148 4.350 0.002 0.000 0.197 237 E C 1.850 178.004 176.600 -0.742 0.000 1.007 237 E CA 1.712 57.664 56.400 -0.747 0.000 0.849 237 E CB -0.873 28.336 29.700 -0.817 0.000 0.774 237 E HN 0.823 nan 8.360 nan 0.000 0.506 238 T N -0.796 113.327 114.554 -0.718 0.000 3.129 238 T HA 0.223 4.574 4.350 0.002 0.000 0.251 238 T C 1.160 175.675 174.700 -0.308 0.000 1.117 238 T CA -0.305 61.441 62.100 -0.590 0.000 1.034 238 T CB -0.220 68.093 68.868 -0.925 0.000 0.968 238 T HN 0.007 nan 8.240 nan 0.000 0.526 239 L N 1.777 122.688 121.223 -0.520 0.000 2.426 239 L HA 0.609 4.950 4.340 0.002 0.000 0.271 239 L C 0.878 177.493 176.870 -0.425 0.000 1.169 239 L CA -0.007 54.430 54.840 -0.671 0.000 0.836 239 L CB 0.530 41.813 42.059 -1.295 0.000 1.112 239 L HN 0.495 nan 8.230 nan 0.000 0.465 240 G N 1.598 110.270 108.800 -0.213 0.000 2.489 240 G HA2 0.211 4.172 3.960 0.002 0.000 0.291 240 G HA3 0.211 4.172 3.960 0.002 0.000 0.291 240 G C -0.168 174.864 174.900 0.221 0.000 1.487 240 G CA -0.420 44.705 45.100 0.043 0.000 0.795 240 G HN 0.495 nan 8.290 nan 0.000 0.513 241 E N -0.083 120.241 120.200 0.206 0.000 2.058 241 E HA 0.015 4.366 4.350 0.002 0.000 0.194 241 E C 1.110 177.790 176.600 0.134 0.000 0.997 241 E CA 1.743 58.243 56.400 0.166 0.000 0.801 241 E CB 0.113 29.890 29.700 0.127 0.000 0.746 241 E HN 0.417 nan 8.360 nan 0.000 0.450 242 S N -0.597 115.186 115.700 0.139 0.000 2.707 242 S HA 0.528 4.999 4.470 0.002 0.000 0.303 242 S C -1.537 173.142 174.600 0.132 0.000 1.132 242 S CA -0.834 57.475 58.200 0.181 0.000 1.046 242 S CB 1.041 64.383 63.200 0.238 0.000 1.004 242 S HN -0.062 nan 8.310 nan 0.000 0.483 243 V N 4.137 124.135 119.914 0.139 0.000 2.407 243 V HA 0.845 4.966 4.120 0.002 0.000 0.291 243 V C 0.218 176.361 176.094 0.081 0.000 1.018 243 V CA -0.571 61.777 62.300 0.080 0.000 0.842 243 V CB 1.096 32.991 31.823 0.120 0.000 0.996 243 V HN 0.994 nan 8.190 nan 0.000 0.426 244 A N 4.211 126.890 122.820 -0.235 0.000 2.354 244 A HA 0.888 5.209 4.320 0.002 0.000 0.321 244 A C -0.666 176.872 177.584 -0.078 0.000 1.125 244 A CA -0.687 51.096 52.037 -0.424 0.000 0.799 244 A CB 1.861 19.884 19.000 -1.627 0.000 1.293 244 A HN 0.805 nan 8.150 nan 0.000 0.452 245 Q N 1.028 120.884 119.800 0.092 0.000 2.342 245 Q HA 0.663 5.003 4.340 0.002 0.000 0.267 245 Q C -1.652 174.462 176.000 0.189 0.000 1.038 245 Q CA -0.600 55.277 55.803 0.124 0.000 0.832 245 Q CB 1.363 30.190 28.738 0.149 0.000 1.323 245 Q HN 0.723 nan 8.270 nan 0.000 0.448 246 L N 3.296 124.568 121.223 0.081 0.000 2.331 246 L HA 0.246 4.587 4.340 0.002 0.000 0.278 246 L C 0.278 177.225 176.870 0.128 0.000 1.106 246 L CA -0.353 54.532 54.840 0.075 0.000 0.824 246 L CB 1.228 43.285 42.059 -0.004 0.000 1.142 246 L HN 0.660 nan 8.230 nan 0.000 0.443 247 Q N 1.402 121.332 119.800 0.217 0.000 2.313 247 Q HA 0.102 4.443 4.340 0.002 0.000 0.266 247 Q C 0.747 176.887 176.000 0.234 0.000 0.989 247 Q CA 0.004 55.969 55.803 0.269 0.000 0.890 247 Q CB 1.724 30.739 28.738 0.462 0.000 1.200 247 Q HN 0.853 nan 8.270 nan 0.000 0.396 248 A N 4.871 127.790 122.820 0.166 0.000 1.972 248 A HA -0.153 4.168 4.320 0.002 0.000 0.219 248 A C 1.532 179.192 177.584 0.126 0.000 1.169 248 A CA 0.788 52.903 52.037 0.129 0.000 0.635 248 A CB -0.433 18.622 19.000 0.092 0.000 0.810 248 A HN 0.993 nan 8.150 nan 0.000 0.446 249 W N -1.119 120.090 121.300 -0.152 0.000 2.465 249 W HA -0.102 4.559 4.660 0.001 0.000 0.268 249 W C 0.655 176.778 176.519 -0.661 0.000 1.242 249 W CA 0.943 58.009 57.345 -0.466 0.000 1.248 249 W CB -0.128 28.908 29.460 -0.707 0.000 1.118 249 W HN 0.570 nan 8.180 nan 0.000 0.587 250 W N -1.854 119.541 121.300 0.159 0.000 2.870 250 W HA 0.100 4.760 4.660 0.002 0.000 0.358 250 W C 1.679 178.320 176.519 0.202 0.000 1.043 250 W CA -0.556 56.855 57.345 0.111 0.000 1.692 250 W CB -1.144 28.280 29.460 -0.060 0.000 1.100 250 W HN -0.193 nan 8.180 nan 0.000 0.557 251 Y N 2.352 122.803 120.300 0.252 0.000 2.062 251 Y HA -0.415 4.135 4.550 0.001 0.000 0.276 251 Y C 2.042 178.128 175.900 0.310 0.000 1.189 251 Y CA 2.495 60.763 58.100 0.280 0.000 1.130 251 Y CB 0.042 38.638 38.460 0.226 0.000 0.959 251 Y HN -0.151 nan 8.280 nan 0.000 0.499 252 K N 0.694 121.171 120.400 0.129 0.000 2.007 252 K HA 0.060 4.381 4.320 0.002 0.000 0.206 252 K C 1.252 177.896 176.600 0.073 0.000 1.047 252 K CA 0.449 56.745 56.287 0.014 0.000 0.937 252 K CB -0.580 31.953 32.500 0.055 0.000 0.718 252 K HN 0.332 nan 8.250 nan 0.000 0.438 253 A N 2.063 124.999 122.820 0.194 0.000 2.645 253 A HA -0.141 4.180 4.320 0.002 0.000 0.233 253 A C -0.615 177.016 177.584 0.080 0.000 1.100 253 A CA 0.561 52.746 52.037 0.247 0.000 0.793 253 A CB -0.125 19.241 19.000 0.610 0.000 1.028 253 A HN 0.286 nan 8.150 nan 0.000 0.516 254 D N 1.236 121.565 120.400 -0.119 0.000 2.233 254 D HA 0.456 5.097 4.640 0.002 0.000 0.240 254 D C -1.755 174.060 176.300 -0.809 0.000 1.074 254 D CA -1.106 52.672 54.000 -0.370 0.000 0.838 254 D CB 1.375 42.055 40.800 -0.200 0.000 1.124 254 D HN 0.201 nan 8.370 nan 0.000 0.475 255 P HA -0.348 nan 4.420 nan 0.000 0.236 255 P C 0.688 177.470 177.300 -0.864 0.000 1.136 255 P CA 1.330 63.478 63.100 -1.586 0.000 0.948 255 P CB 0.095 31.409 31.700 -0.643 0.000 0.766 256 N N -1.589 116.858 118.700 -0.421 0.000 2.512 256 N HA -0.095 4.646 4.740 0.002 0.000 0.183 256 N C 0.907 176.365 175.510 -0.086 0.000 1.073 256 N CA 0.955 53.952 53.050 -0.089 0.000 0.911 256 N CB -0.383 38.144 38.487 0.066 0.000 0.964 256 N HN 0.311 nan 8.380 nan 0.000 0.447 257 D N -0.155 120.105 120.400 -0.233 0.000 2.346 257 D HA 0.062 4.703 4.640 0.002 0.000 0.206 257 D C 0.369 176.400 176.300 -0.450 0.000 1.001 257 D CA -0.100 53.816 54.000 -0.139 0.000 0.871 257 D CB 0.147 40.989 40.800 0.070 0.000 0.943 257 D HN 0.176 nan 8.370 nan 0.000 0.518 258 F N 2.145 121.627 119.950 -0.781 0.000 2.612 258 F HA -0.070 4.458 4.527 0.001 0.000 0.389 258 F C 1.429 176.538 175.800 -1.151 0.000 1.055 258 F CA -0.024 57.207 58.000 -1.282 0.000 1.232 258 F CB 0.398 38.659 39.000 -1.232 0.000 1.044 258 F HN -0.180 nan 8.300 nan 0.000 0.560 259 T N 2.191 116.037 114.554 -1.180 0.000 4.309 259 T HA 0.205 4.556 4.350 0.002 0.000 0.242 259 T C -0.090 174.520 174.700 -0.150 0.000 1.142 259 T CA -0.352 61.385 62.100 -0.605 0.000 1.042 259 T CB -0.947 67.494 68.868 -0.711 0.000 1.366 259 T HN 0.379 nan 8.240 nan 0.000 0.942 260 Y N 0.534 120.819 120.300 -0.023 0.000 2.262 260 Y HA 0.340 4.891 4.550 0.002 0.000 0.368 260 Y C 1.157 177.090 175.900 0.055 0.000 1.352 260 Y CA -1.469 56.663 58.100 0.053 0.000 1.760 260 Y CB 0.496 38.919 38.460 -0.062 0.000 1.627 260 Y HN 0.277 nan 8.280 nan 0.000 0.606 261 E N 0.940 121.262 120.200 0.203 0.000 1.993 261 E HA 0.143 4.494 4.350 0.002 0.000 0.271 261 E C 0.135 176.808 176.600 0.121 0.000 1.008 261 E CA -0.352 56.128 56.400 0.133 0.000 0.814 261 E CB 0.335 30.060 29.700 0.041 0.000 1.098 261 E HN 0.350 nan 8.360 nan 0.000 0.407 262 R N 3.095 123.670 120.500 0.125 0.000 2.153 262 R HA 0.085 4.426 4.340 0.002 0.000 0.218 262 R C 0.198 176.711 176.300 0.354 0.000 1.072 262 R CA 0.343 56.543 56.100 0.166 0.000 0.990 262 R CB -0.367 29.991 30.300 0.098 0.000 0.889 262 R HN 0.393 nan 8.270 nan 0.000 0.452 263 R N 2.803 123.428 120.500 0.208 0.000 2.561 263 R HA -0.063 4.278 4.340 0.002 0.000 0.347 263 R C 1.357 177.654 176.300 -0.006 0.000 0.916 263 R CA 0.248 56.407 56.100 0.099 0.000 1.063 263 R CB 0.203 30.533 30.300 0.050 0.000 0.916 263 R HN 0.299 nan 8.270 nan 0.000 0.410 264 K N 1.825 122.036 120.400 -0.316 0.000 2.293 264 K HA -0.240 4.081 4.320 0.002 0.000 0.204 264 K C 0.635 176.976 176.600 -0.432 0.000 1.045 264 K CA 1.543 57.260 56.287 -0.950 0.000 0.933 264 K CB 0.072 32.127 32.500 -0.742 0.000 0.736 264 K HN 0.386 nan 8.250 nan 0.000 0.463 265 E N 1.275 121.359 120.200 -0.194 0.000 2.268 265 E HA -0.003 4.348 4.350 0.002 0.000 0.195 265 E C 0.556 177.125 176.600 -0.052 0.000 0.995 265 E CA 0.473 56.812 56.400 -0.102 0.000 0.836 265 E CB 0.162 29.825 29.700 -0.062 0.000 0.763 265 E HN 0.294 nan 8.360 nan 0.000 0.491 266 S N -1.067 114.623 115.700 -0.017 0.000 2.632 266 S HA 0.487 4.958 4.470 0.002 0.000 0.271 266 S C 1.051 175.686 174.600 0.058 0.000 1.260 266 S CA -0.064 58.150 58.200 0.023 0.000 1.010 266 S CB 1.342 64.553 63.200 0.019 0.000 0.965 266 S HN 0.160 nan 8.310 nan 0.000 0.534 267 A N 2.765 125.627 122.820 0.070 0.000 2.119 267 A HA 0.307 4.628 4.320 0.002 0.000 0.217 267 A C 1.767 179.393 177.584 0.070 0.000 1.153 267 A CA 1.207 53.300 52.037 0.094 0.000 0.692 267 A CB -0.687 18.400 19.000 0.145 0.000 0.799 267 A HN 1.071 nan 8.150 nan 0.000 0.458 268 A N -1.722 121.070 122.820 -0.047 0.000 2.345 268 A HA 0.329 4.650 4.320 0.002 0.000 0.225 268 A C 0.506 178.036 177.584 -0.089 0.000 1.243 268 A CA -0.523 51.411 52.037 -0.171 0.000 0.875 268 A CB -0.594 18.085 19.000 -0.535 0.000 0.929 268 A HN 0.471 nan 8.150 nan 0.000 0.502 269 Y N 1.126 121.361 120.300 -0.108 0.000 2.804 269 Y HA 0.175 4.726 4.550 0.001 0.000 0.338 269 Y C -0.247 175.588 175.900 -0.108 0.000 1.252 269 Y CA 0.047 58.096 58.100 -0.085 0.000 1.576 269 Y CB -0.220 38.210 38.460 -0.050 0.000 1.223 269 Y HN 0.256 nan 8.280 nan 0.000 0.536 270 I N 10.435 130.571 120.570 -0.725 0.000 2.495 270 I HA 0.237 4.408 4.170 0.002 0.000 0.277 270 I C -2.181 173.450 176.117 -0.811 0.000 1.045 270 I CA -2.198 58.674 61.300 -0.713 0.000 1.135 270 I CB 1.361 39.003 38.000 -0.598 0.000 1.241 270 I HN 0.502 nan 8.210 nan 0.000 0.469 271 P HA -0.024 nan 4.420 nan 0.000 0.268 271 P C -0.438 176.725 177.300 -0.228 0.000 1.208 271 P CA 0.083 62.877 63.100 -0.511 0.000 0.777 271 P CB 0.443 32.044 31.700 -0.164 0.000 0.875 272 F N 0.991 120.938 119.950 -0.005 0.000 2.602 272 F HA 0.270 4.798 4.527 0.001 0.000 0.385 272 F C 1.986 177.778 175.800 -0.013 0.000 1.063 272 F CA 2.330 60.330 58.000 0.000 0.000 1.233 272 F CB -0.400 38.605 39.000 0.008 0.000 1.067 272 F HN 0.725 nan 8.300 nan 0.000 0.564 273 G N 2.144 111.012 108.800 0.113 0.000 2.792 273 G HA2 -0.204 3.757 3.960 0.002 0.000 0.201 273 G HA3 -0.204 3.757 3.960 0.002 0.000 0.201 273 G C 0.000 174.912 174.900 0.020 0.000 1.322 273 G CA -0.529 44.603 45.100 0.052 0.000 0.910 273 G HN 0.526 nan 8.290 nan 0.000 0.535 274 E N 1.237 121.444 120.200 0.011 0.000 2.384 274 E HA 0.461 4.812 4.350 0.002 0.000 0.266 274 E C 0.395 177.051 176.600 0.094 0.000 1.012 274 E CA 0.749 57.151 56.400 0.004 0.000 0.901 274 E CB 0.892 30.551 29.700 -0.069 0.000 0.967 274 E HN 1.628 nan 8.360 nan 0.000 0.435 275 G N 2.654 111.523 108.800 0.115 0.000 2.873 275 G HA2 -0.084 3.877 3.960 0.002 0.000 0.507 275 G HA3 -0.084 3.877 3.960 0.002 0.000 0.507 275 G C -0.411 174.613 174.900 0.205 0.000 1.440 275 G CA -0.755 44.521 45.100 0.294 0.000 1.016 275 G HN 0.527 nan 8.290 nan 0.000 0.615 276 D N 0.406 120.910 120.400 0.174 0.000 2.338 276 D HA 0.236 4.877 4.640 0.002 0.000 0.224 276 D C 0.562 176.533 176.300 -0.548 0.000 0.967 276 D CA 1.357 55.253 54.000 -0.173 0.000 0.896 276 D CB 0.451 41.277 40.800 0.044 0.000 1.028 276 D HN 0.358 nan 8.370 nan 0.000 0.493 277 F N -1.380 118.708 119.950 0.231 0.000 2.745 277 F HA 0.309 4.837 4.527 0.001 0.000 0.316 277 F C -1.155 174.289 175.800 -0.593 0.000 1.155 277 F CA -1.359 56.581 58.000 -0.100 0.000 0.937 277 F CB 1.310 40.106 39.000 -0.341 0.000 1.361 277 F HN -0.321 nan 8.300 nan 0.000 0.472 278 Y N 1.912 121.730 120.300 -0.804 0.000 2.478 278 Y HA 0.521 5.072 4.550 0.002 0.000 0.329 278 Y C -1.120 174.604 175.900 -0.292 0.000 0.967 278 Y CA -1.129 56.566 58.100 -0.674 0.000 1.255 278 Y CB 0.129 37.958 38.460 -1.052 0.000 1.103 278 Y HN 0.394 nan 8.280 nan 0.000 0.497 279 Y N 4.147 124.323 120.300 -0.208 0.000 2.336 279 Y HA 0.304 4.855 4.550 0.002 0.000 0.331 279 Y C 0.772 176.659 175.900 -0.021 0.000 1.211 279 Y CA -0.480 57.588 58.100 -0.054 0.000 1.346 279 Y CB 0.529 38.975 38.460 -0.023 0.000 1.271 279 Y HN 0.443 nan 8.280 nan 0.000 0.538 280 R N 1.176 121.838 120.500 0.270 0.000 2.441 280 R HA 0.487 4.828 4.340 0.002 0.000 0.284 280 R C 0.219 176.668 176.300 0.249 0.000 1.070 280 R CA 0.207 56.455 56.100 0.246 0.000 1.047 280 R CB 0.700 31.126 30.300 0.209 0.000 1.016 280 R HN 0.937 nan 8.270 nan 0.000 0.477 281 A N 3.345 126.298 122.820 0.223 0.000 2.348 281 A HA 0.162 4.483 4.320 0.002 0.000 0.224 281 A C 1.528 179.268 177.584 0.261 0.000 1.227 281 A CA 0.634 52.816 52.037 0.243 0.000 0.885 281 A CB 0.214 19.320 19.000 0.176 0.000 0.933 281 A HN 0.810 nan 8.150 nan 0.000 0.506 282 A N -0.073 122.855 122.820 0.181 0.000 2.067 282 A HA 0.328 4.649 4.320 0.002 0.000 0.219 282 A C 0.734 178.376 177.584 0.097 0.000 1.158 282 A CA 0.820 52.919 52.037 0.103 0.000 0.661 282 A CB -0.280 18.749 19.000 0.048 0.000 0.801 282 A HN 0.457 nan 8.150 nan 0.000 0.452 283 I N -0.912 119.768 120.570 0.182 0.000 2.644 283 I HA 0.533 4.704 4.170 0.002 0.000 0.291 283 I C -1.170 175.183 176.117 0.394 0.000 1.180 283 I CA -0.748 60.653 61.300 0.168 0.000 1.040 283 I CB 2.213 40.254 38.000 0.068 0.000 1.255 283 I HN 0.276 nan 8.210 nan 0.000 0.422 284 F N 3.331 123.478 119.950 0.327 0.000 2.703 284 F HA 0.944 5.472 4.527 0.001 0.000 0.308 284 F C -0.557 175.480 175.800 0.395 0.000 1.126 284 F CA -0.601 57.617 58.000 0.363 0.000 0.959 284 F CB 1.532 40.715 39.000 0.305 0.000 1.297 284 F HN 0.615 nan 8.300 nan 0.000 0.441 285 G N -0.195 108.822 108.800 0.362 0.000 2.506 285 G HA2 0.743 4.704 3.960 0.002 0.000 0.292 285 G HA3 0.743 4.704 3.960 0.002 0.000 0.292 285 G C -1.203 173.609 174.900 -0.146 0.000 1.425 285 G CA -0.168 44.842 45.100 -0.150 0.000 0.788 285 G HN 1.862 nan 8.290 nan 0.000 0.490 286 G N -1.462 107.225 108.800 -0.188 0.000 2.450 286 G HA2 0.741 4.702 3.960 0.002 0.000 0.273 286 G HA3 0.741 4.702 3.960 0.002 0.000 0.273 286 G C 0.104 175.002 174.900 -0.002 0.000 1.221 286 G CA 0.962 46.050 45.100 -0.020 0.000 0.900 286 G HN 1.652 nan 8.290 nan 0.000 0.483 287 T N -0.615 113.919 114.554 -0.034 0.000 2.766 287 T HA 0.449 4.800 4.350 0.002 0.000 0.295 287 T C -1.668 172.957 174.700 -0.126 0.000 1.024 287 T CA -0.578 61.394 62.100 -0.214 0.000 1.018 287 T CB 1.651 70.375 68.868 -0.240 0.000 1.002 287 T HN 0.126 nan 8.240 nan 0.000 0.532 288 P HA -0.004 nan 4.420 nan 0.000 0.218 288 P C 1.600 178.852 177.300 -0.079 0.000 1.149 288 P CA 0.933 63.976 63.100 -0.094 0.000 0.817 288 P CB -0.190 31.456 31.700 -0.091 0.000 0.785 289 T N -0.744 113.762 114.554 -0.079 0.000 2.915 289 T HA -0.127 4.224 4.350 0.002 0.000 0.269 289 T C 1.755 176.432 174.700 -0.038 0.000 1.071 289 T CA 1.087 63.151 62.100 -0.059 0.000 1.132 289 T CB -0.410 68.425 68.868 -0.055 0.000 0.878 289 T HN 0.125 nan 8.240 nan 0.000 0.479 290 Q N 0.497 120.283 119.800 -0.024 0.000 2.033 290 Q HA 0.044 4.385 4.340 0.002 0.000 0.196 290 Q C 2.685 178.679 176.000 -0.010 0.000 0.970 290 Q CA 0.907 56.717 55.803 0.011 0.000 0.828 290 Q CB -0.783 27.985 28.738 0.049 0.000 0.895 290 Q HN 0.398 nan 8.270 nan 0.000 0.440 291 V N 1.658 121.574 119.914 0.005 0.000 2.490 291 V HA -0.224 3.897 4.120 0.002 0.000 0.250 291 V C 2.341 178.420 176.094 -0.025 0.000 1.061 291 V CA 1.291 63.618 62.300 0.045 0.000 1.064 291 V CB -0.690 31.163 31.823 0.051 0.000 0.670 291 V HN 0.210 nan 8.190 nan 0.000 0.461 292 L N 0.815 122.004 121.223 -0.056 0.000 2.093 292 L HA -0.106 4.235 4.340 0.002 0.000 0.208 292 L C 1.977 178.789 176.870 -0.096 0.000 1.085 292 L CA 2.234 57.025 54.840 -0.081 0.000 0.755 292 L CB -0.901 41.109 42.059 -0.082 0.000 0.904 292 L HN 0.386 nan 8.230 nan 0.000 0.435 293 N N -0.834 117.814 118.700 -0.087 0.000 2.250 293 N HA -0.080 4.661 4.740 0.002 0.000 0.181 293 N C 1.859 177.219 175.510 -0.249 0.000 1.017 293 N CA 1.170 54.171 53.050 -0.080 0.000 0.866 293 N CB -0.137 38.358 38.487 0.013 0.000 0.985 293 N HN 0.399 nan 8.380 nan 0.000 0.429 294 I N 0.142 120.454 120.570 -0.430 0.000 2.163 294 I HA -0.299 3.872 4.170 0.002 0.000 0.243 294 I C 2.239 177.955 176.117 -0.668 0.000 1.085 294 I CA 1.693 62.411 61.300 -0.970 0.000 1.347 294 I CB -0.643 36.899 38.000 -0.764 0.000 1.044 294 I HN 0.431 nan 8.210 nan 0.000 0.408 295 T N -2.153 112.208 114.554 -0.323 0.000 2.857 295 T HA -0.129 4.222 4.350 0.002 0.000 0.266 295 T C 1.811 176.432 174.700 -0.131 0.000 1.048 295 T CA 0.637 62.622 62.100 -0.192 0.000 1.139 295 T CB -0.168 68.653 68.868 -0.079 0.000 0.874 295 T HN 0.187 nan 8.240 nan 0.000 0.455 296 Q N 0.694 120.417 119.800 -0.128 0.000 2.230 296 Q HA 0.071 4.412 4.340 0.002 0.000 0.202 296 Q C 2.227 178.225 176.000 -0.004 0.000 0.963 296 Q CA 0.962 56.731 55.803 -0.057 0.000 0.866 296 Q CB -0.158 28.538 28.738 -0.070 0.000 0.931 296 Q HN 0.617 nan 8.270 nan 0.000 0.452 297 E N -0.537 119.627 120.200 -0.061 0.000 2.190 297 E HA -0.024 4.327 4.350 0.002 0.000 0.191 297 E C 2.051 178.627 176.600 -0.040 0.000 0.978 297 E CA 0.299 56.701 56.400 0.003 0.000 0.839 297 E CB -0.073 29.715 29.700 0.147 0.000 0.787 297 E HN 0.264 nan 8.360 nan 0.000 0.473 298 C N 0.600 119.815 119.300 -0.143 0.000 2.440 298 C HA -0.065 4.396 4.460 0.002 0.000 0.278 298 C C 2.474 177.346 174.990 -0.197 0.000 1.295 298 C CA 0.196 59.111 59.018 -0.172 0.000 1.738 298 C CB -1.190 26.406 27.740 -0.240 0.000 1.987 298 C HN 0.377 nan 8.230 nan 0.000 0.492 299 F N 1.915 121.731 119.950 -0.222 0.000 2.234 299 F HA -0.102 4.426 4.527 0.002 0.000 0.299 299 F C 2.281 177.975 175.800 -0.176 0.000 1.087 299 F CA 1.556 59.438 58.000 -0.197 0.000 1.340 299 F CB -0.330 38.579 39.000 -0.152 0.000 1.031 299 F HN 0.133 nan 8.300 nan 0.000 0.500 300 K N -0.121 120.250 120.400 -0.048 0.000 2.057 300 K HA -0.058 4.263 4.320 0.002 0.000 0.206 300 K C 2.377 178.854 176.600 -0.205 0.000 1.050 300 K CA 1.095 57.325 56.287 -0.094 0.000 0.935 300 K CB -0.836 31.667 32.500 0.005 0.000 0.715 300 K HN 0.419 nan 8.250 nan 0.000 0.439 301 G N 1.480 110.154 108.800 -0.209 0.000 2.422 301 G HA2 -0.208 3.753 3.960 0.002 0.000 0.218 301 G HA3 -0.208 3.753 3.960 0.002 0.000 0.218 301 G C 1.490 176.143 174.900 -0.412 0.000 1.146 301 G CA 0.559 45.540 45.100 -0.199 0.000 0.769 301 G HN 0.140 nan 8.290 nan 0.000 0.547 302 I N 0.381 120.535 120.570 -0.693 0.000 2.353 302 I HA -0.048 4.123 4.170 0.002 0.000 0.248 302 I C 2.433 178.308 176.117 -0.403 0.000 1.119 302 I CA 0.586 61.526 61.300 -0.601 0.000 1.417 302 I CB -0.153 37.498 38.000 -0.581 0.000 1.078 302 I HN 0.088 nan 8.210 nan 0.000 0.421 303 L N 0.721 121.644 121.223 -0.499 0.000 2.376 303 L HA -0.131 4.210 4.340 0.002 0.000 0.219 303 L C 2.480 179.226 176.870 -0.207 0.000 1.133 303 L CA 0.998 55.614 54.840 -0.374 0.000 0.816 303 L CB -0.551 41.232 42.059 -0.460 0.000 0.933 303 L HN 0.296 nan 8.230 nan 0.000 0.449 304 K N 0.675 120.972 120.400 -0.171 0.000 1.991 304 K HA -0.155 4.166 4.320 0.002 0.000 0.207 304 K C 1.571 178.131 176.600 -0.067 0.000 1.045 304 K CA 1.580 57.813 56.287 -0.090 0.000 0.937 304 K CB 0.123 32.590 32.500 -0.055 0.000 0.720 304 K HN 0.075 nan 8.250 nan 0.000 0.438 305 D N 0.779 121.150 120.400 -0.048 0.000 2.182 305 D HA -0.169 4.472 4.640 0.002 0.000 0.201 305 D C 1.678 177.946 176.300 -0.054 0.000 0.986 305 D CA 1.027 55.014 54.000 -0.022 0.000 0.847 305 D CB -0.118 40.706 40.800 0.040 0.000 0.942 305 D HN 0.158 nan 8.370 nan 0.000 0.467 306 K N 1.192 121.536 120.400 -0.094 0.000 2.152 306 K HA -0.137 4.184 4.320 0.002 0.000 0.206 306 K C 1.585 178.142 176.600 -0.071 0.000 1.048 306 K CA 1.267 57.496 56.287 -0.097 0.000 0.933 306 K CB 0.097 32.511 32.500 -0.144 0.000 0.721 306 K HN -0.106 nan 8.250 nan 0.000 0.447 307 K N 0.375 120.735 120.400 -0.067 0.000 2.044 307 K HA 0.016 4.337 4.320 0.002 0.000 0.204 307 K C 1.050 177.627 176.600 -0.039 0.000 1.049 307 K CA 1.105 57.362 56.287 -0.049 0.000 0.945 307 K CB -0.463 32.009 32.500 -0.046 0.000 0.724 307 K HN 0.194 nan 8.250 nan 0.000 0.440 308 N N 2.744 121.422 118.700 -0.038 0.000 2.523 308 N HA -0.041 4.700 4.740 0.002 0.000 0.208 308 N C -0.932 174.560 175.510 -0.031 0.000 1.313 308 N CA 0.275 53.306 53.050 -0.032 0.000 0.853 308 N CB -0.432 38.038 38.487 -0.029 0.000 1.090 308 N HN 0.101 nan 8.380 nan 0.000 0.463 309 D N 0.335 120.715 120.400 -0.033 0.000 2.704 309 D HA -0.238 4.403 4.640 0.002 0.000 0.232 309 D C -0.215 176.064 176.300 -0.034 0.000 1.183 309 D CA 0.707 54.687 54.000 -0.032 0.000 0.647 309 D CB -0.909 39.875 40.800 -0.027 0.000 1.013 309 D HN 0.490 nan 8.370 nan 0.000 0.415 310 I N -0.597 119.951 120.570 -0.037 0.000 2.571 310 I HA 0.183 4.354 4.170 0.002 0.000 0.286 310 I C -1.050 175.041 176.117 -0.043 0.000 1.134 310 I CA -0.636 60.641 61.300 -0.038 0.000 1.052 310 I CB 1.871 39.855 38.000 -0.027 0.000 1.237 310 I HN -0.135 nan 8.210 nan 0.000 0.435 311 E N 6.453 126.610 120.200 -0.072 0.000 2.134 311 E HA 0.567 4.918 4.350 0.002 0.000 0.278 311 E C -0.067 176.453 176.600 -0.134 0.000 0.959 311 E CA -0.677 55.658 56.400 -0.108 0.000 0.783 311 E CB 1.778 31.369 29.700 -0.182 0.000 1.095 311 E HN 0.796 nan 8.360 nan 0.000 0.399 312 A N 4.754 127.528 122.820 -0.076 0.000 2.600 312 A HA -0.151 4.170 4.320 0.002 0.000 0.244 312 A C 1.359 178.863 177.584 -0.134 0.000 1.016 312 A CA 0.277 52.254 52.037 -0.099 0.000 0.778 312 A CB 0.251 19.166 19.000 -0.143 0.000 0.920 312 A HN 0.884 nan 8.150 nan 0.000 0.513 313 Q N 1.216 120.987 119.800 -0.048 0.000 2.084 313 Q HA -0.241 4.100 4.340 0.002 0.000 0.215 313 Q C 0.329 176.231 176.000 -0.162 0.000 1.020 313 Q CA 2.517 58.271 55.803 -0.081 0.000 0.887 313 Q CB -0.147 28.660 28.738 0.115 0.000 0.975 313 Q HN 0.944 nan 8.270 nan 0.000 0.413 314 W N -0.254 121.132 121.300 0.143 0.000 2.817 314 W HA 0.197 4.858 4.660 0.001 0.000 0.433 314 W C 0.080 176.852 176.519 0.421 0.000 0.838 314 W CA -0.319 57.223 57.345 0.328 0.000 2.356 314 W CB -0.185 29.426 29.460 0.251 0.000 1.216 314 W HN 0.352 nan 8.180 nan 0.000 0.793 315 H N -0.793 118.385 119.070 0.180 0.000 1.452 315 H HA -0.339 4.218 4.556 0.001 0.000 0.090 315 H C 1.790 177.254 175.328 0.228 0.000 2.811 315 H CA 1.037 57.186 56.048 0.169 0.000 1.901 315 H CB -0.910 28.923 29.762 0.119 0.000 2.257 315 H HN 0.253 nan 8.280 nan 0.000 0.961 316 D N 0.430 121.039 120.400 0.350 0.000 2.239 316 D HA -0.232 4.409 4.640 0.002 0.000 0.202 316 D C 1.604 178.016 176.300 0.187 0.000 0.993 316 D CA 1.851 55.994 54.000 0.238 0.000 0.874 316 D CB -0.462 40.399 40.800 0.102 0.000 0.922 316 D HN 0.737 nan 8.370 nan 0.000 0.464 317 E N 0.606 120.940 120.200 0.222 0.000 2.204 317 E HA -0.139 4.212 4.350 0.002 0.000 0.195 317 E C 1.781 178.463 176.600 0.136 0.000 0.990 317 E CA 0.911 57.422 56.400 0.184 0.000 0.821 317 E CB 0.177 30.038 29.700 0.269 0.000 0.750 317 E HN 0.178 nan 8.360 nan 0.000 0.477 318 S N -0.240 115.565 115.700 0.175 0.000 2.345 318 S HA -0.113 4.358 4.470 0.002 0.000 0.219 318 S C 1.696 176.255 174.600 -0.069 0.000 1.031 318 S CA 0.697 58.936 58.200 0.066 0.000 0.984 318 S CB -0.390 62.828 63.200 0.031 0.000 0.874 318 S HN 0.441 nan 8.310 nan 0.000 0.451 319 H N 0.848 119.924 119.070 0.009 0.000 2.319 319 H HA -0.088 4.469 4.556 0.002 0.000 0.297 319 H C 2.244 177.509 175.328 -0.105 0.000 1.097 319 H CA 1.601 57.618 56.048 -0.051 0.000 1.285 319 H CB -0.661 29.063 29.762 -0.063 0.000 1.368 319 H HN 0.236 nan 8.280 nan 0.000 0.495 320 L N 1.009 122.218 121.223 -0.023 0.000 2.201 320 L HA -0.090 4.251 4.340 0.002 0.000 0.212 320 L C 1.980 178.803 176.870 -0.078 0.000 1.105 320 L CA 1.250 55.968 54.840 -0.203 0.000 0.775 320 L CB -0.375 41.523 42.059 -0.267 0.000 0.913 320 L HN 0.101 nan 8.230 nan 0.000 0.440 321 N N -0.140 118.548 118.700 -0.021 0.000 2.270 321 N HA -0.183 4.558 4.740 0.002 0.000 0.181 321 N C 1.804 177.273 175.510 -0.068 0.000 1.016 321 N CA 0.924 53.978 53.050 0.007 0.000 0.870 321 N CB 0.141 38.512 38.487 -0.193 0.000 0.979 321 N HN 0.282 nan 8.380 nan 0.000 0.431 322 K N 0.463 120.784 120.400 -0.131 0.000 2.062 322 K HA -0.127 4.194 4.320 0.002 0.000 0.205 322 K C 2.034 178.582 176.600 -0.087 0.000 1.051 322 K CA 1.059 57.245 56.287 -0.168 0.000 0.941 322 K CB -0.985 31.430 32.500 -0.142 0.000 0.719 322 K HN 0.156 nan 8.250 nan 0.000 0.440 323 Y N 0.101 120.289 120.300 -0.188 0.000 2.165 323 Y HA -0.122 4.429 4.550 0.001 0.000 0.286 323 Y C 1.497 177.271 175.900 -0.210 0.000 1.155 323 Y CA 1.858 59.813 58.100 -0.242 0.000 1.164 323 Y CB -0.425 37.810 38.460 -0.376 0.000 0.978 323 Y HN 0.113 nan 8.280 nan 0.000 0.513 324 F N -1.066 118.901 119.950 0.028 0.000 2.699 324 F HA -0.108 4.419 4.527 0.001 0.000 0.298 324 F C 1.842 177.581 175.800 -0.102 0.000 1.154 324 F CA -0.011 57.931 58.000 -0.096 0.000 1.457 324 F CB 0.091 38.918 39.000 -0.288 0.000 1.106 324 F HN 0.226 nan 8.300 nan 0.000 0.585 325 L N -0.161 121.086 121.223 0.041 0.000 2.130 325 L HA -0.017 4.324 4.340 0.002 0.000 0.200 325 L C 1.861 178.631 176.870 -0.167 0.000 1.075 325 L CA 1.605 56.417 54.840 -0.046 0.000 0.768 325 L CB -0.517 41.474 42.059 -0.113 0.000 0.933 325 L HN 0.022 nan 8.230 nan 0.000 0.451 326 L N -0.226 120.865 121.223 -0.220 0.000 2.156 326 L HA -0.043 4.298 4.340 0.002 0.000 0.208 326 L C 0.142 176.822 176.870 -0.317 0.000 1.095 326 L CA 0.496 55.183 54.840 -0.254 0.000 0.770 326 L CB -0.432 41.469 42.059 -0.263 0.000 0.914 326 L HN 0.310 nan 8.230 nan 0.000 0.439 327 N N 1.146 119.602 118.700 -0.407 0.000 2.518 327 N HA 0.203 4.944 4.740 0.002 0.000 0.254 327 N C -0.855 174.535 175.510 -0.201 0.000 0.979 327 N CA -0.322 52.497 53.050 -0.385 0.000 0.930 327 N CB 1.544 39.595 38.487 -0.728 0.000 1.152 327 N HN -0.006 nan 8.380 nan 0.000 0.505 328 K N 2.440 122.662 120.400 -0.297 0.000 2.276 328 K HA 0.303 4.624 4.320 0.002 0.000 0.283 328 K C -2.155 174.401 176.600 -0.075 0.000 1.044 328 K CA -1.526 54.514 56.287 -0.411 0.000 0.944 328 K CB 1.026 32.712 32.500 -1.355 0.000 1.012 328 K HN 0.344 nan 8.250 nan 0.000 0.472 329 P HA -0.050 nan 4.420 nan 0.000 0.264 329 P C 0.613 178.070 177.300 0.261 0.000 1.193 329 P CA 0.200 63.343 63.100 0.070 0.000 0.763 329 P CB 0.327 31.846 31.700 -0.301 0.000 0.810 330 T N -0.264 114.404 114.554 0.189 0.000 3.148 330 T HA 0.067 4.418 4.350 0.002 0.000 0.253 330 T C 0.460 175.239 174.700 0.133 0.000 1.134 330 T CA 0.307 62.526 62.100 0.199 0.000 1.051 330 T CB -0.172 68.790 68.868 0.157 0.000 0.959 330 T HN 0.452 nan 8.240 nan 0.000 0.525 331 K N 0.361 120.811 120.400 0.082 0.000 2.570 331 K HA 0.573 4.894 4.320 0.002 0.000 0.256 331 K C -2.020 174.560 176.600 -0.033 0.000 0.939 331 K CA -0.733 55.559 56.287 0.008 0.000 0.833 331 K CB 1.318 33.799 32.500 -0.031 0.000 1.318 331 K HN 0.213 nan 8.250 nan 0.000 0.433 332 I N 5.233 125.770 120.570 -0.055 0.000 2.530 332 I HA 0.430 4.601 4.170 0.002 0.000 0.297 332 I C -0.553 175.490 176.117 -0.123 0.000 1.011 332 I CA -1.177 60.071 61.300 -0.087 0.000 1.107 332 I CB 1.613 39.546 38.000 -0.112 0.000 1.285 332 I HN 0.436 nan 8.210 nan 0.000 0.436 333 L N 4.314 125.455 121.223 -0.137 0.000 2.322 333 L HA 0.425 4.766 4.340 0.002 0.000 0.279 333 L C 0.636 177.388 176.870 -0.196 0.000 1.036 333 L CA -0.521 54.208 54.840 -0.186 0.000 0.807 333 L CB 1.779 43.675 42.059 -0.271 0.000 1.226 333 L HN 0.707 nan 8.230 nan 0.000 0.433 334 S N 2.232 117.744 115.700 -0.313 0.000 2.617 334 S HA 0.260 4.731 4.470 0.002 0.000 0.259 334 S C -1.922 172.429 174.600 -0.416 0.000 1.301 334 S CA -0.866 56.837 58.200 -0.828 0.000 0.984 334 S CB 0.955 63.157 63.200 -1.663 0.000 0.954 334 S HN 0.430 nan 8.310 nan 0.000 0.572 335 P HA -0.012 nan 4.420 nan 0.000 0.221 335 P C 0.941 178.159 177.300 -0.137 0.000 1.150 335 P CA 1.103 64.078 63.100 -0.209 0.000 0.800 335 P CB -0.109 31.478 31.700 -0.188 0.000 0.787 336 E N -1.650 118.417 120.200 -0.222 0.000 2.273 336 E HA -0.198 4.153 4.350 0.002 0.000 0.198 336 E C -0.015 176.461 176.600 -0.206 0.000 1.002 336 E CA 0.693 56.982 56.400 -0.186 0.000 0.828 336 E CB -0.646 28.927 29.700 -0.211 0.000 0.747 336 E HN 0.417 nan 8.360 nan 0.000 0.491 337 Y N 0.475 120.739 120.300 -0.060 0.000 2.584 337 Y HA 0.063 4.614 4.550 0.002 0.000 0.351 337 Y C 0.536 176.438 175.900 0.002 0.000 1.030 337 Y CA -0.281 57.835 58.100 0.026 0.000 1.332 337 Y CB 0.032 38.537 38.460 0.075 0.000 1.148 337 Y HN 0.050 nan 8.280 nan 0.000 0.528 338 C N 0.218 119.563 119.300 0.075 0.000 0.168 338 C HA -0.002 4.459 4.460 0.002 0.000 0.017 338 C C 0.227 175.202 174.990 -0.025 0.000 0.171 338 C CA -0.009 58.980 59.018 -0.048 0.000 0.499 338 C CB -1.426 26.204 27.740 -0.182 0.000 3.212 338 C HN 1.155 nan 8.230 nan 0.000 1.118 339 W N 0.000 121.279 121.300 -0.034 0.000 2.388 339 W HA 0.000 4.661 4.660 0.002 0.000 0.303 339 W CA 0.000 nan 57.345 nan 0.000 1.226 339 W CB 0.000 nan 29.460 nan 0.000 1.126 339 W HN 0.000 nan 8.180 nan 0.000 0.535