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 1xp4_1_D DATA FIRST_RESID 25 DATA SEQUENCE FTIAAKHAIA VEANTGKILY EKDATQPVEI ASITKLITVY LVYEALENGS DATA SEQUENCE ITLSTPVDIS DYPYQLTTNX XXXXIPXEAR NYTVEELLEA TLVSSANSAA DATA SEQUENCE IALAEKIAGS EKDFVDXXRA KLLEWGIQDA TVVNTTGLNN ETLGDNIYPG DATA SEQUENCE SKKDEENKLS AYDVAIVARN LIKKYPQVLE ITKKPSSTFA GXTITSTNYX DATA SEQUENCE LEGXPAYRGG FDGLKTGTTD KAGESFVGTT VEKGXRVITV VLNADHXXXX DATA SEQUENCE PYARFTATSS LXDYISSTFT LRKIVQQGDA YQDSKXXXXX XXXXXXXAVA DATA SEQUENCE PEDIYLIERV XXXXXQSVQF TPDXXXXXXX XXXXXXXXHL TYEDKDLIGQ DATA SEQUENCE GYITTERPSF E 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 25 F HA 0.000 nan 4.527 nan 0.000 0.279 25 F C 0.000 175.722 175.800 -0.130 0.000 0.967 25 F CA 0.000 57.911 58.000 -0.148 0.000 1.383 25 F CB 0.000 38.750 39.000 -0.416 0.000 1.145 26 T N 7.399 121.284 114.554 -1.114 0.000 3.050 26 T HA 0.393 4.744 4.350 0.002 0.000 0.310 26 T C -0.450 173.668 174.700 -0.971 0.000 0.978 26 T CA -0.386 61.224 62.100 -0.817 0.000 1.013 26 T CB 1.301 69.971 68.868 -0.330 0.000 1.000 26 T HN 0.766 nan 8.240 nan 0.000 0.447 27 I N 2.832 122.836 120.570 -0.944 0.000 2.815 27 I HA 0.269 4.440 4.170 0.002 0.000 0.291 27 I C 0.955 176.946 176.117 -0.209 0.000 1.209 27 I CA 0.025 61.043 61.300 -0.470 0.000 1.431 27 I CB 0.499 38.415 38.000 -0.140 0.000 1.351 27 I HN 0.782 nan 8.210 nan 0.000 0.585 28 A N 7.463 130.214 122.820 -0.116 0.000 3.074 28 A HA 0.616 4.937 4.320 0.002 0.000 0.251 28 A C 0.124 177.691 177.584 -0.030 0.000 1.695 28 A CA 0.406 52.404 52.037 -0.064 0.000 1.343 28 A CB -0.883 18.099 19.000 -0.031 0.000 1.078 28 A HN 0.843 nan 8.150 nan 0.000 0.644 29 A N 0.102 122.900 122.820 -0.036 0.000 2.594 29 A HA 0.679 5.000 4.320 0.002 0.000 0.291 29 A C 0.671 178.210 177.584 -0.075 0.000 1.105 29 A CA -0.588 51.437 52.037 -0.021 0.000 0.694 29 A CB 0.817 19.834 19.000 0.028 0.000 1.291 29 A HN 0.093 nan 8.150 nan 0.000 0.410 30 K N 0.457 120.790 120.400 -0.112 0.000 2.103 30 K HA 0.045 4.366 4.320 0.002 0.000 0.204 30 K C -0.091 176.111 176.600 -0.664 0.000 1.052 30 K CA 1.374 57.451 56.287 -0.350 0.000 0.945 30 K CB -0.134 32.191 32.500 -0.292 0.000 0.722 30 K HN 0.714 nan 8.250 nan 0.000 0.443 31 H N -1.496 117.593 119.070 0.032 0.000 2.974 31 H HA 0.590 5.147 4.556 0.001 0.000 0.366 31 H C -0.974 174.403 175.328 0.082 0.000 1.155 31 H CA -0.802 55.273 56.048 0.045 0.000 1.186 31 H CB 2.182 31.963 29.762 0.033 0.000 1.799 31 H HN 0.058 nan 8.280 nan 0.000 0.541 32 A N 2.293 125.248 122.820 0.225 0.000 2.612 32 A HA 0.730 5.051 4.320 0.002 0.000 0.293 32 A C -1.597 176.125 177.584 0.230 0.000 1.075 32 A CA -0.591 51.593 52.037 0.245 0.000 0.680 32 A CB 2.224 21.424 19.000 0.332 0.000 1.279 32 A HN 0.622 nan 8.150 nan 0.000 0.411 33 I N -0.404 120.307 120.570 0.236 0.000 2.828 33 I HA 0.665 4.836 4.170 0.002 0.000 0.295 33 I C -0.948 175.281 176.117 0.187 0.000 1.459 33 I CA -0.433 60.978 61.300 0.186 0.000 1.015 33 I CB 2.025 40.088 38.000 0.105 0.000 1.345 33 I HN 1.300 nan 8.210 nan 0.000 0.449 34 A N 6.084 129.012 122.820 0.180 0.000 2.393 34 A HA 0.848 5.169 4.320 0.002 0.000 0.306 34 A C -1.893 175.684 177.584 -0.011 0.000 1.050 34 A CA -0.532 51.569 52.037 0.108 0.000 0.724 34 A CB 1.976 21.088 19.000 0.186 0.000 1.248 34 A HN 0.589 nan 8.150 nan 0.000 0.424 35 V N 1.484 121.354 119.914 -0.074 0.000 2.971 35 V HA 0.499 4.620 4.120 0.002 0.000 0.309 35 V C -0.829 175.173 176.094 -0.153 0.000 1.130 35 V CA -0.633 61.582 62.300 -0.142 0.000 0.964 35 V CB 1.967 33.700 31.823 -0.150 0.000 1.029 35 V HN 0.971 nan 8.190 nan 0.000 0.427 36 E N 3.847 123.938 120.200 -0.181 0.000 2.180 36 E HA 0.361 4.712 4.350 0.002 0.000 0.283 36 E C 0.930 177.458 176.600 -0.120 0.000 1.061 36 E CA 0.481 56.791 56.400 -0.151 0.000 0.861 36 E CB 1.725 31.335 29.700 -0.150 0.000 1.056 36 E HN 0.859 nan 8.360 nan 0.000 0.407 37 A N 5.574 128.326 122.820 -0.114 0.000 1.881 37 A HA -0.331 3.990 4.320 0.002 0.000 0.219 37 A C 1.955 179.484 177.584 -0.091 0.000 1.215 37 A CA 2.268 54.240 52.037 -0.107 0.000 0.648 37 A CB -0.658 18.280 19.000 -0.104 0.000 0.832 37 A HN 0.749 nan 8.150 nan 0.000 0.455 38 N N -0.574 118.082 118.700 -0.073 0.000 2.025 38 N HA -0.155 4.586 4.740 0.002 0.000 0.194 38 N C 1.878 177.360 175.510 -0.047 0.000 1.044 38 N CA 3.145 56.159 53.050 -0.060 0.000 0.851 38 N CB -0.575 37.887 38.487 -0.041 0.000 1.036 38 N HN 0.594 nan 8.380 nan 0.000 0.422 39 T N -4.414 110.134 114.554 -0.010 0.000 3.054 39 T HA 0.255 4.606 4.350 0.002 0.000 0.259 39 T C 1.407 176.183 174.700 0.126 0.000 1.092 39 T CA 0.796 62.936 62.100 0.066 0.000 1.121 39 T CB -0.283 68.685 68.868 0.166 0.000 0.912 39 T HN 0.385 nan 8.240 nan 0.000 0.489 40 G N 1.784 110.590 108.800 0.010 0.000 2.143 40 G HA2 -0.291 3.670 3.960 0.002 0.000 0.248 40 G HA3 -0.291 3.670 3.960 0.002 0.000 0.248 40 G C -0.058 174.761 174.900 -0.136 0.000 0.991 40 G CA 0.289 45.368 45.100 -0.034 0.000 0.689 40 G HN 0.878 nan 8.290 nan 0.000 0.522 41 K N 0.845 121.062 120.400 -0.306 0.000 2.383 41 K HA 0.420 4.741 4.320 0.002 0.000 0.286 41 K C 0.976 177.274 176.600 -0.502 0.000 1.051 41 K CA -0.707 55.072 56.287 -0.846 0.000 0.974 41 K CB 0.056 32.139 32.500 -0.696 0.000 0.968 41 K HN 0.301 nan 8.250 nan 0.000 0.475 42 I N 6.361 126.662 120.570 -0.447 0.000 2.618 42 I HA -0.120 4.051 4.170 0.002 0.000 0.284 42 I C 1.016 176.997 176.117 -0.227 0.000 1.146 42 I CA 0.183 61.347 61.300 -0.226 0.000 1.425 42 I CB 0.500 38.438 38.000 -0.105 0.000 1.383 42 I HN 0.710 nan 8.210 nan 0.000 0.562 43 L N 6.577 127.692 121.223 -0.179 0.000 2.609 43 L HA 0.214 4.555 4.340 0.002 0.000 0.230 43 L C -0.268 176.758 176.870 0.259 0.000 1.064 43 L CA 0.030 54.719 54.840 -0.251 0.000 0.873 43 L CB 0.255 42.000 42.059 -0.524 0.000 1.139 43 L HN 0.533 nan 8.230 nan 0.000 0.490 44 Y N 0.863 121.242 120.300 0.133 0.000 2.519 44 Y HA 0.516 5.067 4.550 0.002 0.000 0.336 44 Y C -1.308 174.677 175.900 0.142 0.000 1.089 44 Y CA -1.061 57.178 58.100 0.232 0.000 1.025 44 Y CB 1.468 40.110 38.460 0.303 0.000 1.318 44 Y HN -0.079 nan 8.280 nan 0.000 0.452 45 E N 5.619 125.340 120.200 -0.798 0.000 2.390 45 E HA 0.436 4.787 4.350 0.002 0.000 0.277 45 E C -2.079 174.140 176.600 -0.634 0.000 0.939 45 E CA -0.865 55.247 56.400 -0.480 0.000 0.769 45 E CB 2.522 32.116 29.700 -0.177 0.000 1.251 45 E HN 0.710 nan 8.360 nan 0.000 0.450 46 K N 3.269 123.517 120.400 -0.253 0.000 2.690 46 K HA 0.112 4.433 4.320 0.002 0.000 0.305 46 K C -1.187 175.414 176.600 0.002 0.000 1.200 46 K CA -0.228 55.979 56.287 -0.135 0.000 1.071 46 K CB 0.314 32.778 32.500 -0.060 0.000 1.366 46 K HN 0.563 nan 8.250 nan 0.000 0.513 47 D N 3.185 123.592 120.400 0.011 0.000 2.735 47 D HA -0.199 4.442 4.640 0.002 0.000 0.235 47 D C -0.114 176.300 176.300 0.189 0.000 1.175 47 D CA 1.159 55.222 54.000 0.104 0.000 0.683 47 D CB -0.723 40.148 40.800 0.117 0.000 1.008 47 D HN 0.617 nan 8.370 nan 0.000 0.416 48 A N 0.471 123.345 122.820 0.089 0.000 2.379 48 A HA 0.269 4.590 4.320 0.002 0.000 0.236 48 A C 1.823 179.444 177.584 0.062 0.000 1.272 48 A CA 0.993 53.090 52.037 0.101 0.000 0.886 48 A CB 0.122 19.191 19.000 0.116 0.000 0.962 48 A HN 0.469 nan 8.150 nan 0.000 0.504 49 T N -3.447 111.109 114.554 0.002 0.000 2.969 49 T HA 0.144 4.495 4.350 0.002 0.000 0.250 49 T C 0.871 175.536 174.700 -0.057 0.000 1.021 49 T CA -0.003 62.059 62.100 -0.063 0.000 1.003 49 T CB -0.356 68.439 68.868 -0.122 0.000 1.040 49 T HN 0.398 nan 8.240 nan 0.000 0.492 50 Q N 3.020 122.790 119.800 -0.051 0.000 2.297 50 Q HA 0.230 4.571 4.340 0.002 0.000 0.267 50 Q C -2.711 173.206 176.000 -0.138 0.000 1.006 50 Q CA -2.002 53.756 55.803 -0.076 0.000 0.896 50 Q CB 0.608 29.325 28.738 -0.036 0.000 1.186 50 Q HN 0.152 nan 8.270 nan 0.000 0.392 51 P HA 0.018 nan 4.420 nan 0.000 0.271 51 P C -1.170 176.057 177.300 -0.122 0.000 1.216 51 P CA -0.077 62.969 63.100 -0.089 0.000 0.771 51 P CB 0.941 32.611 31.700 -0.050 0.000 0.864 52 V N -0.303 119.529 119.914 -0.135 0.000 3.182 52 V HA 0.570 4.691 4.120 0.002 0.000 0.308 52 V C -0.619 175.437 176.094 -0.064 0.000 1.240 52 V CA -1.418 60.808 62.300 -0.122 0.000 1.063 52 V CB 1.773 33.460 31.823 -0.228 0.000 1.076 52 V HN 0.147 nan 8.190 nan 0.000 0.446 53 E N 1.536 121.715 120.200 -0.034 0.000 2.351 53 E HA 0.343 4.694 4.350 0.002 0.000 0.266 53 E C 0.704 177.300 176.600 -0.007 0.000 1.031 53 E CA 0.563 56.955 56.400 -0.013 0.000 0.911 53 E CB 0.770 30.469 29.700 -0.002 0.000 0.986 53 E HN 0.743 nan 8.360 nan 0.000 0.446 54 I N 0.426 120.996 120.570 0.000 0.000 3.968 54 I HA 0.399 4.570 4.170 0.002 0.000 0.328 54 I C 1.077 177.205 176.117 0.018 0.000 1.290 54 I CA -0.042 61.263 61.300 0.009 0.000 1.163 54 I CB -0.095 37.912 38.000 0.012 0.000 1.024 54 I HN 0.500 nan 8.210 nan 0.000 0.413 55 A N 1.847 124.678 122.820 0.017 0.000 5.483 55 A HA -0.388 3.933 4.320 0.002 0.000 0.309 55 A C 1.693 179.294 177.584 0.028 0.000 1.898 55 A CA 1.647 53.697 52.037 0.021 0.000 0.716 55 A CB -2.255 16.754 19.000 0.016 0.000 1.309 55 A HN 0.406 nan 8.150 nan 0.000 0.380 56 S N -0.509 115.207 115.700 0.028 0.000 2.465 56 S HA -0.059 4.412 4.470 0.002 0.000 0.241 56 S C 1.643 176.269 174.600 0.044 0.000 1.000 56 S CA 1.480 59.700 58.200 0.032 0.000 0.964 56 S CB -0.799 62.418 63.200 0.028 0.000 0.763 56 S HN 0.508 nan 8.310 nan 0.000 0.512 57 I N 0.987 121.582 120.570 0.042 0.000 2.700 57 I HA -0.153 4.018 4.170 0.002 0.000 0.261 57 I C 2.182 178.333 176.117 0.057 0.000 1.219 57 I CA 0.872 62.197 61.300 0.042 0.000 1.463 57 I CB -0.635 37.380 38.000 0.024 0.000 1.092 57 I HN 0.244 nan 8.210 nan 0.000 0.452 58 T N 0.829 115.418 114.554 0.059 0.000 2.778 58 T HA -0.228 4.123 4.350 0.002 0.000 0.269 58 T C 1.762 176.526 174.700 0.106 0.000 1.050 58 T CA 1.286 63.433 62.100 0.077 0.000 1.137 58 T CB -0.201 68.708 68.868 0.069 0.000 0.860 58 T HN 0.398 nan 8.240 nan 0.000 0.468 59 K N 0.635 121.091 120.400 0.093 0.000 2.360 59 K HA 0.038 4.359 4.320 0.002 0.000 0.201 59 K C 2.001 178.689 176.600 0.146 0.000 1.046 59 K CA 0.641 56.992 56.287 0.107 0.000 0.945 59 K CB -0.298 32.243 32.500 0.068 0.000 0.750 59 K HN 0.378 nan 8.250 nan 0.000 0.464 60 L N 0.551 121.860 121.223 0.144 0.000 2.093 60 L HA -0.165 4.176 4.340 0.002 0.000 0.208 60 L C 2.199 179.234 176.870 0.274 0.000 1.085 60 L CA 1.077 56.026 54.840 0.181 0.000 0.755 60 L CB -0.413 41.721 42.059 0.125 0.000 0.904 60 L HN 0.159 nan 8.230 nan 0.000 0.435 61 I N -0.701 120.025 120.570 0.259 0.000 2.163 61 I HA -0.247 3.924 4.170 0.002 0.000 0.240 61 I C 2.544 178.869 176.117 0.345 0.000 1.081 61 I CA 1.474 62.963 61.300 0.315 0.000 1.353 61 I CB -0.838 37.285 38.000 0.205 0.000 1.054 61 I HN 0.204 nan 8.210 nan 0.000 0.407 62 T N 0.996 115.744 114.554 0.324 0.000 2.624 62 T HA -0.190 4.161 4.350 0.002 0.000 0.268 62 T C 2.039 176.965 174.700 0.377 0.000 1.041 62 T CA 1.677 64.042 62.100 0.441 0.000 1.159 62 T CB -0.529 68.514 68.868 0.291 0.000 0.863 62 T HN 0.106 nan 8.240 nan 0.000 0.434 63 V N 0.317 120.397 119.914 0.277 0.000 2.332 63 V HA -0.191 3.930 4.120 0.002 0.000 0.248 63 V C 2.017 178.302 176.094 0.319 0.000 1.055 63 V CA 1.745 64.180 62.300 0.226 0.000 1.038 63 V CB -0.731 31.233 31.823 0.236 0.000 0.651 63 V HN 0.521 nan 8.190 nan 0.000 0.450 64 Y N 0.315 120.809 120.300 0.323 0.000 2.165 64 Y HA -0.244 4.307 4.550 0.001 0.000 0.286 64 Y C 2.194 178.267 175.900 0.288 0.000 1.155 64 Y CA 1.728 60.065 58.100 0.395 0.000 1.164 64 Y CB -0.192 38.575 38.460 0.513 0.000 0.978 64 Y HN 0.163 nan 8.280 nan 0.000 0.513 65 L N -1.345 120.124 121.223 0.410 0.000 2.141 65 L HA -0.189 4.152 4.340 0.002 0.000 0.209 65 L C 2.238 179.193 176.870 0.142 0.000 1.094 65 L CA 0.775 55.763 54.840 0.247 0.000 0.763 65 L CB -0.561 41.578 42.059 0.134 0.000 0.908 65 L HN 0.132 nan 8.230 nan 0.000 0.437 66 V N -1.311 118.672 119.914 0.115 0.000 2.358 66 V HA -0.296 3.825 4.120 0.002 0.000 0.246 66 V C 2.171 178.125 176.094 -0.235 0.000 1.047 66 V CA 1.664 63.934 62.300 -0.050 0.000 1.035 66 V CB -0.680 31.058 31.823 -0.142 0.000 0.658 66 V HN 0.291 nan 8.190 nan 0.000 0.452 67 Y N 0.518 120.621 120.300 -0.329 0.000 2.352 67 Y HA -0.169 4.382 4.550 0.002 0.000 0.292 67 Y C 2.609 178.073 175.900 -0.726 0.000 1.136 67 Y CA 1.689 59.369 58.100 -0.701 0.000 1.227 67 Y CB -0.188 37.463 38.460 -1.349 0.000 0.991 67 Y HN 0.332 nan 8.280 nan 0.000 0.545 68 E N -0.404 119.594 120.200 -0.337 0.000 2.107 68 E HA -0.156 4.195 4.350 0.002 0.000 0.191 68 E C 2.327 178.916 176.600 -0.019 0.000 0.982 68 E CA 0.803 57.154 56.400 -0.082 0.000 0.809 68 E CB -0.105 29.623 29.700 0.047 0.000 0.756 68 E HN 0.400 nan 8.360 nan 0.000 0.459 69 A N 0.712 123.516 122.820 -0.028 0.000 1.969 69 A HA -0.124 4.197 4.320 0.002 0.000 0.218 69 A C 2.093 179.665 177.584 -0.020 0.000 1.169 69 A CA 0.871 52.908 52.037 -0.000 0.000 0.635 69 A CB -0.457 18.554 19.000 0.018 0.000 0.810 69 A HN 0.248 nan 8.150 nan 0.000 0.445 70 L N -1.064 120.121 121.223 -0.064 0.000 2.072 70 L HA -0.141 4.200 4.340 0.002 0.000 0.205 70 L C 2.580 179.452 176.870 0.003 0.000 1.079 70 L CA 1.646 56.459 54.840 -0.045 0.000 0.752 70 L CB -0.407 41.603 42.059 -0.081 0.000 0.906 70 L HN 0.536 nan 8.230 nan 0.000 0.436 71 E N 0.247 120.457 120.200 0.017 0.000 2.106 71 E HA -0.222 4.129 4.350 0.002 0.000 0.192 71 E C 1.882 178.518 176.600 0.060 0.000 0.984 71 E CA 0.999 57.445 56.400 0.076 0.000 0.806 71 E CB 0.158 29.952 29.700 0.156 0.000 0.750 71 E HN 0.383 nan 8.360 nan 0.000 0.458 72 N N -0.467 118.261 118.700 0.046 0.000 2.069 72 N HA -0.115 4.626 4.740 0.002 0.000 0.191 72 N C 1.336 176.865 175.510 0.031 0.000 1.031 72 N CA 1.841 54.916 53.050 0.041 0.000 0.852 72 N CB -0.148 38.360 38.487 0.035 0.000 1.018 72 N HN 0.393 nan 8.380 nan 0.000 0.423 73 G N -1.692 107.122 108.800 0.023 0.000 2.213 73 G HA2 -0.286 3.674 3.960 0.002 0.000 0.226 73 G HA3 -0.286 3.674 3.960 0.002 0.000 0.226 73 G C 1.065 175.973 174.900 0.014 0.000 0.992 73 G CA 0.901 46.013 45.100 0.018 0.000 0.632 73 G HN 0.471 nan 8.290 nan 0.000 0.511 74 S N -0.053 115.657 115.700 0.016 0.000 2.440 74 S HA 0.251 4.722 4.470 0.002 0.000 0.238 74 S C 1.128 175.734 174.600 0.010 0.000 1.010 74 S CA 1.352 59.562 58.200 0.016 0.000 0.972 74 S CB -0.431 62.783 63.200 0.023 0.000 0.774 74 S HN 1.769 nan 8.310 nan 0.000 0.501 75 I N -2.452 118.120 120.570 0.003 0.000 3.102 75 I HA 0.762 4.932 4.170 0.002 0.000 0.310 75 I C -0.799 175.310 176.117 -0.013 0.000 1.246 75 I CA -1.038 60.259 61.300 -0.006 0.000 0.979 75 I CB 2.169 40.162 38.000 -0.013 0.000 1.267 75 I HN 0.059 nan 8.210 nan 0.000 0.451 76 T N -0.437 114.108 114.554 -0.015 0.000 2.865 76 T HA 0.511 4.862 4.350 0.002 0.000 0.294 76 T C 0.642 175.328 174.700 -0.023 0.000 1.119 76 T CA -0.929 61.162 62.100 -0.015 0.000 1.007 76 T CB 1.636 70.501 68.868 -0.005 0.000 1.225 76 T HN 0.687 nan 8.240 nan 0.000 0.515 77 L N 0.963 122.174 121.223 -0.020 0.000 2.265 77 L HA -0.034 4.307 4.340 0.002 0.000 0.215 77 L C 2.460 179.323 176.870 -0.011 0.000 1.117 77 L CA 1.484 56.311 54.840 -0.022 0.000 0.782 77 L CB -0.546 41.508 42.059 -0.009 0.000 0.914 77 L HN 0.882 nan 8.230 nan 0.000 0.441 78 S N -3.183 112.512 115.700 -0.008 0.000 2.556 78 S HA 0.054 4.525 4.470 0.002 0.000 0.216 78 S C 0.873 175.468 174.600 -0.010 0.000 0.970 78 S CA -0.375 57.821 58.200 -0.007 0.000 0.912 78 S CB -0.299 62.897 63.200 -0.007 0.000 0.790 78 S HN 0.178 nan 8.310 nan 0.000 0.504 79 T N 5.460 120.009 114.554 -0.009 0.000 2.871 79 T HA 0.197 4.548 4.350 0.002 0.000 0.296 79 T C -2.537 172.159 174.700 -0.007 0.000 0.998 79 T CA -0.382 61.712 62.100 -0.009 0.000 1.162 79 T CB 0.345 69.208 68.868 -0.008 0.000 0.947 79 T HN 0.193 nan 8.240 nan 0.000 0.536 80 P HA 0.324 nan 4.420 nan 0.000 0.275 80 P C -1.023 176.276 177.300 -0.002 0.000 1.228 80 P CA -0.435 62.656 63.100 -0.015 0.000 0.786 80 P CB 0.669 32.350 31.700 -0.032 0.000 0.927 81 V N 2.651 122.574 119.914 0.015 0.000 2.483 81 V HA 0.227 4.348 4.120 0.002 0.000 0.297 81 V C -0.108 176.007 176.094 0.035 0.000 1.027 81 V CA -0.493 61.824 62.300 0.028 0.000 0.855 81 V CB 1.632 33.484 31.823 0.047 0.000 0.995 81 V HN 0.489 nan 8.190 nan 0.000 0.424 82 D N 3.685 124.094 120.400 0.015 0.000 2.341 82 D HA 0.444 5.085 4.640 0.002 0.000 0.245 82 D C -0.486 175.836 176.300 0.037 0.000 1.106 82 D CA 0.058 54.063 54.000 0.008 0.000 0.905 82 D CB 0.948 41.741 40.800 -0.012 0.000 1.202 82 D HN 0.454 nan 8.370 nan 0.000 0.426 83 I N 2.924 123.522 120.570 0.047 0.000 2.355 83 I HA 0.184 4.355 4.170 0.002 0.000 0.288 83 I C 0.521 176.666 176.117 0.046 0.000 0.999 83 I CA -0.673 60.679 61.300 0.087 0.000 1.163 83 I CB 1.406 39.532 38.000 0.211 0.000 1.316 83 I HN 0.389 nan 8.210 nan 0.000 0.454 84 S N 3.201 118.936 115.700 0.059 0.000 2.626 84 S HA 0.165 4.636 4.470 0.002 0.000 0.257 84 S C 0.755 175.428 174.600 0.122 0.000 1.288 84 S CA -0.550 57.688 58.200 0.064 0.000 0.980 84 S CB 1.026 64.277 63.200 0.085 0.000 0.975 84 S HN 0.553 nan 8.310 nan 0.000 0.577 85 D N 0.044 120.519 120.400 0.125 0.000 2.104 85 D HA -0.123 4.518 4.640 0.002 0.000 0.194 85 D C 1.610 178.058 176.300 0.248 0.000 0.994 85 D CA 1.619 55.728 54.000 0.182 0.000 0.830 85 D CB -0.685 40.194 40.800 0.132 0.000 0.959 85 D HN 0.664 nan 8.370 nan 0.000 0.452 86 Y N 2.147 122.493 120.300 0.077 0.000 2.002 86 Y HA -0.211 4.340 4.550 0.002 0.000 0.268 86 Y C -0.962 174.978 175.900 0.067 0.000 1.177 86 Y CA 1.837 59.972 58.100 0.059 0.000 1.111 86 Y CB -1.715 36.768 38.460 0.039 0.000 0.952 86 Y HN 0.046 nan 8.280 nan 0.000 0.491 87 P HA -0.175 nan 4.420 nan 0.000 0.215 87 P C 1.546 178.838 177.300 -0.013 0.000 1.157 87 P CA 1.984 64.952 63.100 -0.220 0.000 0.859 87 P CB -0.557 31.033 31.700 -0.183 0.000 0.786 88 Y N 0.974 121.265 120.300 -0.014 0.000 2.241 88 Y HA -0.200 4.351 4.550 0.002 0.000 0.286 88 Y C 1.581 177.500 175.900 0.031 0.000 1.166 88 Y CA 1.699 59.816 58.100 0.029 0.000 1.203 88 Y CB -0.465 38.028 38.460 0.054 0.000 0.977 88 Y HN 0.084 nan 8.280 nan 0.000 0.529 89 Q N -0.866 118.981 119.800 0.078 0.000 2.159 89 Q HA 0.150 4.491 4.340 0.002 0.000 0.217 89 Q C 0.724 176.736 176.000 0.021 0.000 0.818 89 Q CA -0.123 55.693 55.803 0.022 0.000 1.008 89 Q CB 0.414 29.223 28.738 0.119 0.000 1.148 89 Q HN 0.329 nan 8.270 nan 0.000 0.491 90 L N 1.540 122.765 121.223 0.004 0.000 2.718 90 L HA 0.081 4.422 4.340 0.002 0.000 0.242 90 L C 1.197 178.050 176.870 -0.029 0.000 1.203 90 L CA 0.723 55.571 54.840 0.013 0.000 1.011 90 L CB 0.153 42.197 42.059 -0.024 0.000 1.250 90 L HN 0.011 nan 8.230 nan 0.000 0.437 91 T N -1.951 112.573 114.554 -0.051 0.000 3.535 91 T HA 0.126 4.477 4.350 0.002 0.000 0.238 91 T C 0.392 175.073 174.700 -0.033 0.000 0.909 91 T CA -0.145 61.919 62.100 -0.061 0.000 0.928 91 T CB -0.888 67.925 68.868 -0.093 0.000 1.134 91 T HN 0.334 nan 8.240 nan 0.000 0.627 92 T N 2.362 116.908 114.554 -0.013 0.000 2.855 92 T HA 0.444 4.795 4.350 0.002 0.000 0.281 92 T C 0.006 174.704 174.700 -0.004 0.000 1.007 92 T CA -0.653 61.445 62.100 -0.003 0.000 1.009 92 T CB 1.566 70.441 68.868 0.012 0.000 0.983 92 T HN 0.403 nan 8.240 nan 0.000 0.455 103 A N 1.627 124.654 122.820 0.345 0.000 2.303 103 A HA 0.618 4.939 4.320 0.002 0.000 0.317 103 A C 0.496 178.190 177.584 0.184 0.000 1.149 103 A CA -0.576 51.521 52.037 0.101 0.000 0.822 103 A CB 0.810 19.642 19.000 -0.281 0.000 1.131 103 A HN 0.068 nan 8.150 nan 0.000 0.493 104 R N 1.402 121.882 120.500 -0.034 0.000 2.449 104 R HA 0.185 4.526 4.340 0.002 0.000 0.262 104 R C -0.536 175.718 176.300 -0.077 0.000 1.006 104 R CA 0.107 56.156 56.100 -0.085 0.000 1.104 104 R CB -0.591 29.561 30.300 -0.246 0.000 1.206 104 R HN 0.699 nan 8.270 nan 0.000 0.538 105 N N 0.006 118.577 118.700 -0.215 0.000 2.666 105 N HA 0.118 4.859 4.740 0.002 0.000 0.260 105 N C -1.836 173.364 175.510 -0.516 0.000 1.077 105 N CA -0.223 52.698 53.050 -0.215 0.000 1.026 105 N CB 1.216 39.597 38.487 -0.177 0.000 1.653 105 N HN -0.137 nan 8.380 nan 0.000 0.533 106 Y N -0.183 120.103 120.300 -0.024 0.000 2.609 106 Y HA 0.392 4.943 4.550 0.002 0.000 0.342 106 Y C 0.872 176.744 175.900 -0.046 0.000 1.058 106 Y CA -0.480 57.581 58.100 -0.065 0.000 1.055 106 Y CB 1.689 40.120 38.460 -0.049 0.000 1.292 106 Y HN 0.238 nan 8.280 nan 0.000 0.476 107 T N 0.337 114.952 114.554 0.102 0.000 2.899 107 T HA 0.162 4.513 4.350 0.002 0.000 0.295 107 T C 1.134 175.871 174.700 0.063 0.000 1.033 107 T CA -0.228 61.900 62.100 0.047 0.000 1.084 107 T CB 0.859 69.735 68.868 0.014 0.000 0.979 107 T HN 0.524 nan 8.240 nan 0.000 0.532 108 V N 2.949 122.877 119.914 0.023 0.000 2.332 108 V HA -0.147 3.974 4.120 0.002 0.000 0.248 108 V C 2.491 178.582 176.094 -0.004 0.000 1.055 108 V CA 2.395 64.695 62.300 -0.001 0.000 1.038 108 V CB -0.633 31.170 31.823 -0.032 0.000 0.651 108 V HN 0.968 nan 8.190 nan 0.000 0.450 109 E N 0.046 120.246 120.200 -0.000 0.000 2.118 109 E HA -0.268 4.083 4.350 0.002 0.000 0.195 109 E C 2.099 178.731 176.600 0.054 0.000 0.992 109 E CA 1.711 58.114 56.400 0.007 0.000 0.804 109 E CB -0.089 29.617 29.700 0.011 0.000 0.741 109 E HN 0.740 nan 8.360 nan 0.000 0.458 110 E N 0.359 120.613 120.200 0.089 0.000 2.047 110 E HA -0.161 4.190 4.350 0.002 0.000 0.191 110 E C 2.315 179.100 176.600 0.309 0.000 0.987 110 E CA 1.082 57.593 56.400 0.185 0.000 0.799 110 E CB -0.085 29.651 29.700 0.060 0.000 0.752 110 E HN 0.336 nan 8.360 nan 0.000 0.449 111 L N 0.998 122.349 121.223 0.212 0.000 2.083 111 L HA -0.173 4.168 4.340 0.002 0.000 0.209 111 L C 2.583 179.459 176.870 0.011 0.000 1.083 111 L CA 0.718 55.628 54.840 0.116 0.000 0.752 111 L CB -0.323 41.770 42.059 0.057 0.000 0.899 111 L HN 0.213 nan 8.230 nan 0.000 0.433 112 L N -0.186 121.036 121.223 -0.002 0.000 2.017 112 L HA -0.251 4.090 4.340 0.002 0.000 0.208 112 L C 2.599 179.464 176.870 -0.008 0.000 1.073 112 L CA 1.449 56.262 54.840 -0.045 0.000 0.745 112 L CB -0.067 41.931 42.059 -0.102 0.000 0.894 112 L HN 0.294 nan 8.230 nan 0.000 0.432 113 E N 0.177 120.397 120.200 0.033 0.000 2.023 113 E HA -0.254 4.097 4.350 0.002 0.000 0.196 113 E C 2.029 178.630 176.600 0.002 0.000 1.003 113 E CA 1.924 58.353 56.400 0.049 0.000 0.809 113 E CB -0.264 29.497 29.700 0.103 0.000 0.755 113 E HN 0.507 nan 8.360 nan 0.000 0.449 114 A N -0.574 122.214 122.820 -0.053 0.000 1.978 114 A HA -0.195 4.126 4.320 0.002 0.000 0.220 114 A C 2.400 179.888 177.584 -0.160 0.000 1.170 114 A CA 2.157 54.063 52.037 -0.218 0.000 0.636 114 A CB -0.961 17.691 19.000 -0.579 0.000 0.810 114 A HN 0.382 nan 8.150 nan 0.000 0.448 115 T N 0.136 114.627 114.554 -0.104 0.000 2.812 115 T HA -0.005 4.346 4.350 0.002 0.000 0.264 115 T C 1.803 176.491 174.700 -0.021 0.000 1.042 115 T CA 1.368 63.426 62.100 -0.070 0.000 1.140 115 T CB -0.259 68.577 68.868 -0.053 0.000 0.870 115 T HN 0.378 nan 8.240 nan 0.000 0.445 116 L N 0.454 121.681 121.223 0.006 0.000 2.049 116 L HA -0.001 4.340 4.340 0.002 0.000 0.203 116 L C 2.682 179.579 176.870 0.044 0.000 1.074 116 L CA 0.772 55.640 54.840 0.047 0.000 0.749 116 L CB -0.625 41.480 42.059 0.078 0.000 0.907 116 L HN 0.114 nan 8.230 nan 0.000 0.439 117 V N -0.981 118.949 119.914 0.027 0.000 2.270 117 V HA -0.197 3.924 4.120 0.002 0.000 0.245 117 V C 1.986 178.084 176.094 0.006 0.000 1.043 117 V CA 2.077 64.393 62.300 0.028 0.000 1.014 117 V CB -0.285 31.551 31.823 0.021 0.000 0.645 117 V HN 0.362 nan 8.190 nan 0.000 0.447 118 S N -0.732 114.947 115.700 -0.035 0.000 2.559 118 S HA 0.126 4.597 4.470 0.002 0.000 0.226 118 S C 0.804 175.368 174.600 -0.059 0.000 1.000 118 S CA 0.563 58.732 58.200 -0.053 0.000 0.948 118 S CB 0.362 63.504 63.200 -0.097 0.000 0.870 118 S HN 0.903 nan 8.310 nan 0.000 0.497 119 S N 1.031 116.702 115.700 -0.047 0.000 3.608 119 S HA -0.199 4.272 4.470 0.002 0.000 0.382 119 S C 0.080 174.632 174.600 -0.080 0.000 0.945 119 S CA 0.060 58.235 58.200 -0.042 0.000 1.256 119 S CB -2.280 60.914 63.200 -0.009 0.000 0.913 119 S HN 0.926 nan 8.310 nan 0.000 0.518 120 A N 1.770 124.511 122.820 -0.131 0.000 2.404 120 A HA 0.531 4.852 4.320 0.002 0.000 0.273 120 A C 1.317 178.814 177.584 -0.146 0.000 1.144 120 A CA -0.218 51.714 52.037 -0.175 0.000 0.806 120 A CB 0.170 18.997 19.000 -0.290 0.000 1.080 120 A HN 0.674 nan 8.150 nan 0.000 0.509 121 N N 1.913 120.537 118.700 -0.127 0.000 2.216 121 N HA -0.105 4.636 4.740 0.002 0.000 0.183 121 N C 1.692 177.101 175.510 -0.167 0.000 1.017 121 N CA 1.497 54.476 53.050 -0.118 0.000 0.861 121 N CB -0.059 38.375 38.487 -0.088 0.000 0.986 121 N HN 0.610 nan 8.380 nan 0.000 0.428 122 S N 1.047 116.638 115.700 -0.182 0.000 2.382 122 S HA -0.042 4.429 4.470 0.002 0.000 0.228 122 S C 2.134 176.629 174.600 -0.175 0.000 1.027 122 S CA 1.062 59.144 58.200 -0.196 0.000 0.991 122 S CB -0.151 62.949 63.200 -0.166 0.000 0.823 122 S HN 0.475 nan 8.310 nan 0.000 0.469 123 A N 1.589 124.301 122.820 -0.180 0.000 1.858 123 A HA 0.096 4.417 4.320 0.002 0.000 0.216 123 A C 2.373 179.874 177.584 -0.139 0.000 1.190 123 A CA 1.762 53.709 52.037 -0.149 0.000 0.617 123 A CB -1.220 17.668 19.000 -0.186 0.000 0.827 123 A HN 0.517 nan 8.150 nan 0.000 0.443 124 A N 0.023 122.755 122.820 -0.147 0.000 1.883 124 A HA -0.130 4.191 4.320 0.002 0.000 0.217 124 A C 2.132 179.584 177.584 -0.220 0.000 1.186 124 A CA 1.648 53.592 52.037 -0.156 0.000 0.624 124 A CB -0.701 18.236 19.000 -0.106 0.000 0.822 124 A HN 0.515 nan 8.150 nan 0.000 0.444 125 I N -0.299 120.144 120.570 -0.211 0.000 2.226 125 I HA -0.297 3.874 4.170 0.002 0.000 0.245 125 I C 2.969 178.960 176.117 -0.209 0.000 1.100 125 I CA 1.047 62.206 61.300 -0.236 0.000 1.374 125 I CB -0.407 37.371 38.000 -0.369 0.000 1.057 125 I HN 0.378 nan 8.210 nan 0.000 0.413 126 A N 1.091 123.811 122.820 -0.167 0.000 1.877 126 A HA -0.159 4.162 4.320 0.002 0.000 0.216 126 A C 2.298 179.812 177.584 -0.116 0.000 1.186 126 A CA 1.415 53.394 52.037 -0.096 0.000 0.620 126 A CB -0.871 18.110 19.000 -0.033 0.000 0.822 126 A HN 0.376 nan 8.150 nan 0.000 0.443 127 L N -0.794 120.333 121.223 -0.160 0.000 2.083 127 L HA -0.199 4.142 4.340 0.002 0.000 0.209 127 L C 3.089 179.770 176.870 -0.315 0.000 1.083 127 L CA 0.958 55.687 54.840 -0.185 0.000 0.752 127 L CB -0.563 41.384 42.059 -0.187 0.000 0.899 127 L HN 0.458 nan 8.230 nan 0.000 0.433 128 A N 0.216 122.713 122.820 -0.538 0.000 1.858 128 A HA -0.224 4.097 4.320 0.002 0.000 0.216 128 A C 2.160 179.584 177.584 -0.267 0.000 1.190 128 A CA 1.723 53.223 52.037 -0.895 0.000 0.617 128 A CB -0.497 17.964 19.000 -0.899 0.000 0.827 128 A HN 0.455 nan 8.150 nan 0.000 0.443 129 E N -0.675 119.447 120.200 -0.130 0.000 2.204 129 E HA -0.215 4.136 4.350 0.002 0.000 0.195 129 E C 1.988 178.593 176.600 0.007 0.000 0.990 129 E CA 1.317 57.712 56.400 -0.008 0.000 0.821 129 E CB -0.092 29.617 29.700 0.014 0.000 0.750 129 E HN 0.513 nan 8.360 nan 0.000 0.477 130 K N 1.301 121.687 120.400 -0.023 0.000 2.097 130 K HA -0.072 4.249 4.320 0.002 0.000 0.205 130 K C 1.689 178.308 176.600 0.031 0.000 1.050 130 K CA 1.014 57.301 56.287 0.000 0.000 0.938 130 K CB -0.029 32.462 32.500 -0.016 0.000 0.718 130 K HN 0.091 nan 8.250 nan 0.000 0.442 131 I N -0.537 120.065 120.570 0.054 0.000 2.296 131 I HA -0.042 4.129 4.170 0.002 0.000 0.242 131 I C 1.816 178.036 176.117 0.171 0.000 1.087 131 I CA 1.049 62.431 61.300 0.136 0.000 1.393 131 I CB -0.108 38.045 38.000 0.255 0.000 1.093 131 I HN 0.160 nan 8.210 nan 0.000 0.421 132 A N -0.269 122.694 122.820 0.238 0.000 2.348 132 A HA 0.442 4.763 4.320 0.002 0.000 0.224 132 A C 1.711 179.370 177.584 0.125 0.000 1.227 132 A CA 0.668 52.825 52.037 0.199 0.000 0.885 132 A CB -0.101 19.076 19.000 0.296 0.000 0.933 132 A HN 0.563 nan 8.150 nan 0.000 0.506 133 G N -0.563 108.295 108.800 0.096 0.000 2.336 133 G HA2 -0.198 3.763 3.960 0.002 0.000 0.233 133 G HA3 -0.198 3.763 3.960 0.002 0.000 0.233 133 G C 0.430 175.370 174.900 0.067 0.000 1.053 133 G CA 0.728 45.867 45.100 0.066 0.000 0.625 133 G HN 2.083 nan 8.290 nan 0.000 0.511 134 S N -1.126 114.631 115.700 0.094 0.000 2.547 134 S HA 0.643 5.113 4.470 0.002 0.000 0.270 134 S C 0.285 174.973 174.600 0.146 0.000 1.150 134 S CA 0.592 58.850 58.200 0.097 0.000 0.850 134 S CB 1.871 65.110 63.200 0.065 0.000 1.118 134 S HN 0.518 nan 8.310 nan 0.000 0.461 135 E N 1.437 121.732 120.200 0.157 0.000 2.118 135 E HA -0.203 4.148 4.350 0.002 0.000 0.195 135 E C 1.783 178.538 176.600 0.258 0.000 0.992 135 E CA 1.476 58.002 56.400 0.210 0.000 0.804 135 E CB -0.139 29.706 29.700 0.242 0.000 0.741 135 E HN 0.656 nan 8.360 nan 0.000 0.458 136 K N 0.432 120.935 120.400 0.171 0.000 2.020 136 K HA -0.231 4.090 4.320 0.002 0.000 0.212 136 K C 1.709 178.427 176.600 0.196 0.000 1.050 136 K CA 2.019 58.388 56.287 0.137 0.000 0.929 136 K CB -0.167 32.262 32.500 -0.118 0.000 0.714 136 K HN 0.147 nan 8.250 nan 0.000 0.443 137 D N -0.066 120.418 120.400 0.139 0.000 2.123 137 D HA -0.177 4.464 4.640 0.002 0.000 0.196 137 D C 1.756 178.158 176.300 0.170 0.000 0.992 137 D CA 0.986 55.065 54.000 0.132 0.000 0.833 137 D CB -0.256 40.606 40.800 0.103 0.000 0.954 137 D HN 0.212 nan 8.370 nan 0.000 0.455 138 F N 1.347 121.344 119.950 0.078 0.000 2.134 138 F HA -0.196 4.332 4.527 0.002 0.000 0.299 138 F C 2.282 178.127 175.800 0.076 0.000 1.097 138 F CA 0.825 58.865 58.000 0.068 0.000 1.264 138 F CB -0.179 38.861 39.000 0.066 0.000 1.001 138 F HN -0.229 nan 8.300 nan 0.000 0.479 139 V N -0.043 120.036 119.914 0.275 0.000 2.332 139 V HA -0.273 3.848 4.120 0.002 0.000 0.248 139 V C 1.035 177.154 176.094 0.043 0.000 1.055 139 V CA 1.511 63.914 62.300 0.171 0.000 1.038 139 V CB -0.743 31.242 31.823 0.271 0.000 0.651 139 V HN 0.198 nan 8.190 nan 0.000 0.450 144 A N 2.005 124.716 122.820 -0.182 0.000 1.855 144 A HA -0.109 4.212 4.320 0.002 0.000 0.215 144 A C 1.859 179.269 177.584 -0.291 0.000 1.191 144 A CA 1.274 53.199 52.037 -0.187 0.000 0.613 144 A CB -0.225 18.679 19.000 -0.160 0.000 0.829 144 A HN -0.009 nan 8.150 nan 0.000 0.442 145 K N -0.016 120.129 120.400 -0.425 0.000 2.020 145 K HA -0.148 4.173 4.320 0.002 0.000 0.212 145 K C 1.937 178.002 176.600 -0.891 0.000 1.050 145 K CA 1.628 57.437 56.287 -0.797 0.000 0.929 145 K CB -0.944 30.956 32.500 -1.000 0.000 0.714 145 K HN 0.577 nan 8.250 nan 0.000 0.443 146 L N 0.651 121.554 121.223 -0.533 0.000 2.043 146 L HA -0.219 4.122 4.340 0.002 0.000 0.212 146 L C 2.534 179.346 176.870 -0.097 0.000 1.075 146 L CA 1.099 55.821 54.840 -0.197 0.000 0.752 146 L CB -0.515 41.499 42.059 -0.075 0.000 0.891 146 L HN 0.147 nan 8.230 nan 0.000 0.432 147 L N -0.467 120.672 121.223 -0.140 0.000 2.056 147 L HA -0.212 4.129 4.340 0.002 0.000 0.207 147 L C 2.653 179.485 176.870 -0.063 0.000 1.078 147 L CA 1.289 56.084 54.840 -0.075 0.000 0.749 147 L CB -0.451 41.560 42.059 -0.081 0.000 0.901 147 L HN 0.350 nan 8.230 nan 0.000 0.433 148 E N -0.299 119.809 120.200 -0.154 0.000 2.110 148 E HA -0.237 4.114 4.350 0.002 0.000 0.193 148 E C 1.787 178.410 176.600 0.038 0.000 0.988 148 E CA 1.097 57.430 56.400 -0.112 0.000 0.804 148 E CB 0.032 29.596 29.700 -0.228 0.000 0.745 148 E HN 0.451 nan 8.360 nan 0.000 0.458 149 W N -0.128 121.134 121.300 -0.063 0.000 3.180 149 W HA 0.261 4.922 4.660 0.001 0.000 0.254 149 W C 1.375 177.870 176.519 -0.039 0.000 1.318 149 W CA 0.975 58.277 57.345 -0.071 0.000 1.608 149 W CB -0.043 29.348 29.460 -0.115 0.000 1.124 149 W HN 0.364 nan 8.180 nan 0.000 0.694 150 G N 0.445 109.345 108.800 0.167 0.000 2.175 150 G HA2 -0.301 3.660 3.960 0.002 0.000 0.244 150 G HA3 -0.301 3.660 3.960 0.002 0.000 0.244 150 G C 0.147 175.119 174.900 0.119 0.000 0.982 150 G CA -0.316 44.854 45.100 0.117 0.000 0.641 150 G HN 0.175 nan 8.290 nan 0.000 0.527 151 I N 1.181 121.833 120.570 0.137 0.000 2.379 151 I HA 0.232 4.403 4.170 0.002 0.000 0.290 151 I C 1.068 177.220 176.117 0.059 0.000 1.063 151 I CA 0.386 61.758 61.300 0.121 0.000 1.351 151 I CB 1.015 39.102 38.000 0.145 0.000 1.410 151 I HN 0.182 nan 8.210 nan 0.000 0.505 152 Q N 4.851 124.678 119.800 0.045 0.000 2.115 152 Q HA 0.082 4.423 4.340 0.002 0.000 0.249 152 Q C -0.347 175.653 176.000 0.001 0.000 0.830 152 Q CA -0.090 55.721 55.803 0.013 0.000 1.104 152 Q CB 0.591 29.334 28.738 0.009 0.000 1.207 152 Q HN 0.740 nan 8.270 nan 0.000 0.464 153 D N -1.395 119.008 120.400 0.005 0.000 2.562 153 D HA 0.149 4.790 4.640 0.002 0.000 0.246 153 D C 0.185 176.478 176.300 -0.012 0.000 1.347 153 D CA -0.275 53.720 54.000 -0.009 0.000 0.800 153 D CB 0.117 40.909 40.800 -0.013 0.000 1.111 153 D HN 0.090 nan 8.370 nan 0.000 0.508 154 A N 0.148 122.964 122.820 -0.008 0.000 2.304 154 A HA 0.638 4.959 4.320 0.002 0.000 0.271 154 A C -0.009 177.554 177.584 -0.035 0.000 1.091 154 A CA -0.097 51.932 52.037 -0.014 0.000 0.812 154 A CB 0.730 19.729 19.000 -0.001 0.000 1.056 154 A HN 0.069 nan 8.150 nan 0.000 0.489 155 T N 1.002 115.533 114.554 -0.038 0.000 2.840 155 T HA 0.497 4.847 4.350 0.002 0.000 0.287 155 T C -1.220 173.445 174.700 -0.060 0.000 0.991 155 T CA -0.279 61.787 62.100 -0.057 0.000 0.964 155 T CB 1.071 69.911 68.868 -0.047 0.000 0.954 155 T HN 1.108 nan 8.240 nan 0.000 0.438 156 V N 5.571 125.428 119.914 -0.096 0.000 2.524 156 V HA 0.545 4.666 4.120 0.002 0.000 0.297 156 V C 0.345 176.346 176.094 -0.154 0.000 1.035 156 V CA -0.508 61.741 62.300 -0.085 0.000 0.867 156 V CB 1.415 33.203 31.823 -0.058 0.000 1.004 156 V HN 0.759 nan 8.190 nan 0.000 0.426 157 V N 3.012 122.872 119.914 -0.090 0.000 3.635 157 V HA 0.538 4.659 4.120 0.002 0.000 0.266 157 V C 0.262 176.400 176.094 0.072 0.000 1.316 157 V CA 1.061 63.310 62.300 -0.084 0.000 1.060 157 V CB -0.483 31.326 31.823 -0.022 0.000 0.820 157 V HN 0.942 nan 8.190 nan 0.000 0.447 158 N N -0.971 117.781 118.700 0.086 0.000 2.825 158 N HA 0.347 5.088 4.740 0.002 0.000 0.253 158 N C 0.382 175.978 175.510 0.143 0.000 1.426 158 N CA 0.110 53.248 53.050 0.146 0.000 0.851 158 N CB 1.082 39.656 38.487 0.146 0.000 1.470 158 N HN 0.011 nan 8.380 nan 0.000 0.517 159 T N -4.572 110.078 114.554 0.161 0.000 3.081 159 T HA -0.004 4.347 4.350 0.002 0.000 0.255 159 T C 1.286 176.038 174.700 0.086 0.000 1.113 159 T CA 1.419 63.613 62.100 0.156 0.000 1.082 159 T CB -0.824 68.111 68.868 0.112 0.000 0.939 159 T HN 0.712 nan 8.240 nan 0.000 0.506 160 T N -1.656 112.935 114.554 0.061 0.000 2.939 160 T HA 0.421 4.772 4.350 0.002 0.000 0.254 160 T C 2.025 176.748 174.700 0.038 0.000 1.041 160 T CA 0.938 63.056 62.100 0.030 0.000 1.142 160 T CB -0.659 68.215 68.868 0.011 0.000 0.874 160 T HN 1.025 nan 8.240 nan 0.000 0.452 161 G N 0.986 109.815 108.800 0.048 0.000 2.154 161 G HA2 -0.117 3.844 3.960 0.002 0.000 0.186 161 G HA3 -0.117 3.844 3.960 0.002 0.000 0.186 161 G C -0.131 174.788 174.900 0.032 0.000 1.000 161 G CA -0.065 45.058 45.100 0.040 0.000 0.664 161 G HN 0.605 nan 8.290 nan 0.000 0.513 162 L N 0.525 121.771 121.223 0.038 0.000 2.439 162 L HA 0.448 4.788 4.340 0.002 0.000 0.259 162 L C 0.922 177.816 176.870 0.041 0.000 1.129 162 L CA -0.946 53.916 54.840 0.036 0.000 0.803 162 L CB 0.728 42.813 42.059 0.045 0.000 1.161 162 L HN 0.233 nan 8.230 nan 0.000 0.462 163 N N 0.622 119.343 118.700 0.035 0.000 2.518 163 N HA 0.034 4.774 4.740 0.002 0.000 0.283 163 N C 0.364 175.899 175.510 0.042 0.000 1.119 163 N CA -0.352 52.717 53.050 0.032 0.000 0.983 163 N CB 1.237 39.737 38.487 0.023 0.000 1.139 163 N HN 0.512 nan 8.380 nan 0.000 0.465 164 N N 2.262 120.987 118.700 0.042 0.000 2.192 164 N HA -0.183 4.558 4.740 0.002 0.000 0.188 164 N C 0.845 176.377 175.510 0.036 0.000 1.013 164 N CA 1.272 54.349 53.050 0.045 0.000 0.863 164 N CB -0.009 38.503 38.487 0.041 0.000 0.990 164 N HN 0.671 nan 8.380 nan 0.000 0.430 165 E N -0.628 119.589 120.200 0.028 0.000 2.147 165 E HA -0.184 4.167 4.350 0.002 0.000 0.199 165 E C 1.548 178.165 176.600 0.028 0.000 1.005 165 E CA 1.620 58.034 56.400 0.023 0.000 0.810 165 E CB -0.292 29.419 29.700 0.019 0.000 0.736 165 E HN 0.380 nan 8.360 nan 0.000 0.460 166 T N 1.544 116.120 114.554 0.038 0.000 2.821 166 T HA -0.068 4.283 4.350 0.002 0.000 0.267 166 T C 1.772 176.515 174.700 0.071 0.000 1.046 166 T CA 0.761 62.890 62.100 0.049 0.000 1.139 166 T CB -0.085 68.814 68.868 0.051 0.000 0.871 166 T HN 0.127 nan 8.240 nan 0.000 0.454 167 L N 0.603 121.872 121.223 0.077 0.000 2.610 167 L HA 0.194 4.535 4.340 0.002 0.000 0.232 167 L C 2.149 179.019 176.870 -0.001 0.000 1.149 167 L CA 0.190 55.080 54.840 0.084 0.000 0.872 167 L CB -1.404 40.705 42.059 0.084 0.000 0.992 167 L HN 0.444 nan 8.230 nan 0.000 0.447 168 G N 2.287 111.092 108.800 0.008 0.000 2.646 168 G HA2 -0.446 3.515 3.960 0.002 0.000 0.324 168 G HA3 -0.446 3.515 3.960 0.002 0.000 0.324 168 G C 0.605 175.483 174.900 -0.036 0.000 1.195 168 G CA 0.654 45.748 45.100 -0.011 0.000 0.976 168 G HN 0.558 nan 8.290 nan 0.000 0.546 169 D N 0.997 121.357 120.400 -0.067 0.000 2.395 169 D HA 0.108 4.749 4.640 0.002 0.000 0.213 169 D C 0.803 177.019 176.300 -0.140 0.000 1.110 169 D CA 0.024 53.977 54.000 -0.079 0.000 0.835 169 D CB -0.355 40.408 40.800 -0.061 0.000 0.965 169 D HN 0.310 nan 8.370 nan 0.000 0.505 170 N N 1.466 120.024 118.700 -0.237 0.000 2.466 170 N HA 0.167 4.908 4.740 0.002 0.000 0.251 170 N C 0.543 175.908 175.510 -0.242 0.000 1.164 170 N CA -0.100 52.700 53.050 -0.416 0.000 0.888 170 N CB 0.692 38.518 38.487 -1.101 0.000 1.177 170 N HN 0.587 nan 8.380 nan 0.000 0.498 171 I N -2.937 117.573 120.570 -0.099 0.000 2.918 171 I HA 0.373 4.544 4.170 0.002 0.000 0.316 171 I C 0.123 176.267 176.117 0.045 0.000 1.001 171 I CA -1.080 60.225 61.300 0.008 0.000 1.142 171 I CB 0.699 38.718 38.000 0.032 0.000 1.356 171 I HN -0.147 nan 8.210 nan 0.000 0.524 172 Y N 3.573 123.873 120.300 0.000 0.000 2.526 172 Y HA 0.294 4.845 4.550 0.002 0.000 0.330 172 Y C -2.146 173.753 175.900 -0.000 0.000 1.156 172 Y CA -1.732 56.373 58.100 0.009 0.000 1.419 172 Y CB 0.313 38.787 38.460 0.023 0.000 1.250 172 Y HN 0.395 nan 8.280 nan 0.000 0.540 173 P HA 0.044 nan 4.420 nan 0.000 0.255 173 P C 0.391 177.745 177.300 0.090 0.000 1.173 173 P CA 2.098 65.124 63.100 -0.123 0.000 0.780 173 P CB 0.003 31.542 31.700 -0.268 0.000 0.758 174 G N 2.184 111.035 108.800 0.086 0.000 2.175 174 G HA2 -0.224 3.737 3.960 0.002 0.000 0.244 174 G HA3 -0.224 3.737 3.960 0.002 0.000 0.244 174 G C 0.311 175.279 174.900 0.113 0.000 0.982 174 G CA 0.146 45.305 45.100 0.099 0.000 0.641 174 G HN 0.711 nan 8.290 nan 0.000 0.527 175 S N -0.154 115.634 115.700 0.147 0.000 2.610 175 S HA 0.671 5.142 4.470 0.002 0.000 0.273 175 S C 0.167 174.803 174.600 0.060 0.000 1.274 175 S CA -0.521 57.740 58.200 0.102 0.000 1.023 175 S CB 1.764 65.042 63.200 0.129 0.000 0.962 175 S HN 0.424 nan 8.310 nan 0.000 0.523 176 K N 1.222 121.645 120.400 0.037 0.000 2.298 176 K HA 0.172 4.493 4.320 0.002 0.000 0.280 176 K C 0.510 177.126 176.600 0.026 0.000 1.032 176 K CA -0.566 55.736 56.287 0.026 0.000 0.958 176 K CB 0.504 33.014 32.500 0.016 0.000 0.978 176 K HN 0.468 nan 8.250 nan 0.000 0.472 177 K N 1.591 122.004 120.400 0.021 0.000 2.293 177 K HA -0.204 4.117 4.320 0.002 0.000 0.204 177 K C 0.521 177.132 176.600 0.019 0.000 1.045 177 K CA 1.833 58.132 56.287 0.019 0.000 0.933 177 K CB -0.176 32.331 32.500 0.013 0.000 0.736 177 K HN 0.660 nan 8.250 nan 0.000 0.463 178 D N -1.525 118.885 120.400 0.017 0.000 2.440 178 D HA 0.046 4.687 4.640 0.002 0.000 0.216 178 D C -0.283 176.026 176.300 0.014 0.000 1.150 178 D CA -0.316 53.693 54.000 0.015 0.000 0.832 178 D CB 0.038 40.845 40.800 0.011 0.000 0.992 178 D HN 0.026 nan 8.370 nan 0.000 0.502 179 E N 0.647 120.857 120.200 0.017 0.000 2.392 179 E HA 0.305 4.656 4.350 0.002 0.000 0.259 179 E C -0.168 176.441 176.600 0.015 0.000 1.108 179 E CA 0.091 56.498 56.400 0.012 0.000 0.916 179 E CB 1.114 30.820 29.700 0.010 0.000 0.989 179 E HN 0.246 nan 8.360 nan 0.000 0.432 180 E N 0.688 120.892 120.200 0.007 0.000 2.408 180 E HA 0.236 4.587 4.350 0.002 0.000 0.275 180 E C -1.119 175.482 176.600 0.001 0.000 0.935 180 E CA -0.905 55.501 56.400 0.010 0.000 0.775 180 E CB 1.446 31.151 29.700 0.009 0.000 1.277 180 E HN 0.321 nan 8.360 nan 0.000 0.455 181 N N 1.941 120.645 118.700 0.006 0.000 2.513 181 N HA 0.158 4.898 4.740 0.002 0.000 0.268 181 N C -0.870 174.636 175.510 -0.005 0.000 1.180 181 N CA 0.444 53.493 53.050 -0.001 0.000 0.948 181 N CB 0.624 39.120 38.487 0.014 0.000 1.083 181 N HN 0.244 nan 8.380 nan 0.000 0.455 182 K N 1.745 122.136 120.400 -0.015 0.000 2.378 182 K HA 0.578 4.899 4.320 0.002 0.000 0.252 182 K C -1.061 175.528 176.600 -0.017 0.000 0.931 182 K CA -0.681 55.594 56.287 -0.021 0.000 0.794 182 K CB 1.825 34.308 32.500 -0.029 0.000 1.181 182 K HN 0.197 nan 8.250 nan 0.000 0.425 183 L N 0.524 121.736 121.223 -0.019 0.000 2.479 183 L HA 0.376 4.717 4.340 0.002 0.000 0.255 183 L C -0.245 176.610 176.870 -0.026 0.000 1.026 183 L CA -0.517 54.321 54.840 -0.004 0.000 0.842 183 L CB 2.109 44.179 42.059 0.020 0.000 1.444 183 L HN 0.801 nan 8.230 nan 0.000 0.409 184 S N -0.282 115.417 115.700 -0.002 0.000 2.745 184 S HA 0.761 5.232 4.470 0.002 0.000 0.292 184 S C 1.031 175.645 174.600 0.024 0.000 1.133 184 S CA 0.004 58.191 58.200 -0.022 0.000 0.998 184 S CB 1.425 64.627 63.200 0.005 0.000 1.087 184 S HN 0.816 nan 8.310 nan 0.000 0.551 185 A N 0.586 123.425 122.820 0.032 0.000 1.865 185 A HA -0.073 4.248 4.320 0.002 0.000 0.217 185 A C 1.971 179.610 177.584 0.092 0.000 1.191 185 A CA 1.971 54.048 52.037 0.068 0.000 0.623 185 A CB -1.780 17.285 19.000 0.108 0.000 0.826 185 A HN 1.040 nan 8.150 nan 0.000 0.444 186 Y N 1.224 121.516 120.300 -0.013 0.000 2.069 186 Y HA -0.328 4.222 4.550 0.001 0.000 0.278 186 Y C 2.106 177.994 175.900 -0.021 0.000 1.175 186 Y CA 2.421 60.511 58.100 -0.017 0.000 1.134 186 Y CB -0.274 38.177 38.460 -0.015 0.000 0.965 186 Y HN 0.396 nan 8.280 nan 0.000 0.498 187 D N -0.549 119.973 120.400 0.203 0.000 2.133 187 D HA -0.197 4.444 4.640 0.002 0.000 0.195 187 D C 2.356 178.659 176.300 0.005 0.000 0.997 187 D CA 1.878 55.942 54.000 0.106 0.000 0.840 187 D CB -0.497 40.372 40.800 0.114 0.000 0.947 187 D HN 0.352 nan 8.370 nan 0.000 0.452 188 V N 1.483 121.396 119.914 -0.001 0.000 2.358 188 V HA -0.201 3.920 4.120 0.002 0.000 0.246 188 V C 2.591 178.632 176.094 -0.088 0.000 1.047 188 V CA 1.606 63.890 62.300 -0.027 0.000 1.035 188 V CB -0.816 30.998 31.823 -0.015 0.000 0.658 188 V HN 0.169 nan 8.190 nan 0.000 0.452 189 A N 0.155 122.905 122.820 -0.118 0.000 1.908 189 A HA -0.200 4.121 4.320 0.002 0.000 0.218 189 A C 2.201 179.644 177.584 -0.235 0.000 1.181 189 A CA 2.023 53.958 52.037 -0.169 0.000 0.627 189 A CB -0.553 18.333 19.000 -0.190 0.000 0.818 189 A HN 0.505 nan 8.150 nan 0.000 0.445 190 I N -0.561 119.840 120.570 -0.283 0.000 2.127 190 I HA -0.242 3.929 4.170 0.002 0.000 0.241 190 I C 2.394 178.253 176.117 -0.430 0.000 1.075 190 I CA 1.403 62.500 61.300 -0.339 0.000 1.334 190 I CB -0.519 37.314 38.000 -0.278 0.000 1.040 190 I HN 0.165 nan 8.210 nan 0.000 0.405 191 V N 1.190 120.904 119.914 -0.333 0.000 2.282 191 V HA -0.353 3.768 4.120 0.002 0.000 0.249 191 V C 2.725 178.623 176.094 -0.327 0.000 1.057 191 V CA 2.189 64.250 62.300 -0.399 0.000 1.032 191 V CB -1.091 30.708 31.823 -0.040 0.000 0.645 191 V HN 0.531 nan 8.190 nan 0.000 0.447 192 A N -0.038 122.663 122.820 -0.199 0.000 1.877 192 A HA -0.271 4.050 4.320 0.002 0.000 0.216 192 A C 2.392 179.873 177.584 -0.172 0.000 1.186 192 A CA 2.177 54.130 52.037 -0.141 0.000 0.620 192 A CB -0.576 18.352 19.000 -0.121 0.000 0.822 192 A HN 0.520 nan 8.150 nan 0.000 0.443 193 R N -0.354 120.010 120.500 -0.227 0.000 2.081 193 R HA -0.143 4.198 4.340 0.002 0.000 0.235 193 R C 1.728 177.874 176.300 -0.256 0.000 1.131 193 R CA 1.785 57.753 56.100 -0.220 0.000 0.960 193 R CB -0.299 29.863 30.300 -0.229 0.000 0.856 193 R HN 0.495 nan 8.270 nan 0.000 0.436 194 N N 0.665 119.116 118.700 -0.415 0.000 2.244 194 N HA -0.158 4.583 4.740 0.002 0.000 0.183 194 N C 1.549 176.953 175.510 -0.177 0.000 1.016 194 N CA 0.915 53.675 53.050 -0.482 0.000 0.866 194 N CB -0.251 37.540 38.487 -1.160 0.000 0.980 194 N HN 0.198 nan 8.380 nan 0.000 0.430 195 L N 1.591 122.760 121.223 -0.089 0.000 2.007 195 L HA 0.063 4.404 4.340 0.002 0.000 0.205 195 L C 1.886 178.792 176.870 0.059 0.000 1.073 195 L CA 1.265 56.228 54.840 0.205 0.000 0.744 195 L CB -0.737 41.449 42.059 0.211 0.000 0.898 195 L HN 0.242 nan 8.230 nan 0.000 0.435 196 I N -2.992 117.563 120.570 -0.024 0.000 3.334 196 I HA -0.092 4.079 4.170 0.002 0.000 0.282 196 I C 2.059 178.125 176.117 -0.086 0.000 1.313 196 I CA 1.069 62.337 61.300 -0.053 0.000 1.396 196 I CB -0.323 37.643 38.000 -0.055 0.000 1.054 196 I HN 0.217 nan 8.210 nan 0.000 0.495 197 K N 1.356 121.690 120.400 -0.109 0.000 2.244 197 K HA 0.014 4.335 4.320 0.002 0.000 0.200 197 K C 2.076 178.574 176.600 -0.171 0.000 1.052 197 K CA 0.526 56.736 56.287 -0.128 0.000 0.980 197 K CB 0.203 32.621 32.500 -0.136 0.000 0.838 197 K HN 0.124 nan 8.250 nan 0.000 0.481 198 K N -0.682 119.575 120.400 -0.238 0.000 2.166 198 K HA 0.023 4.344 4.320 0.002 0.000 0.201 198 K C -0.372 175.801 176.600 -0.711 0.000 1.052 198 K CA 1.050 57.044 56.287 -0.487 0.000 0.969 198 K CB 0.301 32.447 32.500 -0.589 0.000 0.761 198 K HN 0.015 nan 8.250 nan 0.000 0.459 199 Y N 0.298 120.491 120.300 -0.179 0.000 2.747 199 Y HA 0.348 4.899 4.550 0.002 0.000 0.362 199 Y C -2.172 173.527 175.900 -0.336 0.000 1.026 199 Y CA -2.910 54.975 58.100 -0.357 0.000 1.135 199 Y CB 1.339 39.377 38.460 -0.703 0.000 1.175 199 Y HN 0.097 nan 8.280 nan 0.000 0.643 200 P HA -0.199 nan 4.420 nan 0.000 0.218 200 P C 1.043 178.302 177.300 -0.069 0.000 1.148 200 P CA 1.584 64.638 63.100 -0.077 0.000 0.822 200 P CB 0.401 32.068 31.700 -0.056 0.000 0.784 201 Q N -0.553 119.196 119.800 -0.085 0.000 2.197 201 Q HA -0.150 4.191 4.340 0.002 0.000 0.207 201 Q C 2.124 178.121 176.000 -0.004 0.000 0.984 201 Q CA 1.119 56.905 55.803 -0.029 0.000 0.869 201 Q CB -1.796 26.953 28.738 0.018 0.000 0.906 201 Q HN 0.120 nan 8.270 nan 0.000 0.426 202 V N 0.493 120.337 119.914 -0.116 0.000 2.439 202 V HA -0.282 3.839 4.120 0.002 0.000 0.253 202 V C 1.736 177.878 176.094 0.080 0.000 1.074 202 V CA 1.687 64.010 62.300 0.039 0.000 1.076 202 V CB -0.281 31.541 31.823 -0.001 0.000 0.664 202 V HN 0.451 nan 8.190 nan 0.000 0.461 203 L N -0.433 120.813 121.223 0.038 0.000 2.191 203 L HA -0.100 4.241 4.340 0.002 0.000 0.212 203 L C 2.584 179.494 176.870 0.066 0.000 1.103 203 L CA 1.273 56.144 54.840 0.051 0.000 0.769 203 L CB -0.656 41.419 42.059 0.027 0.000 0.908 203 L HN 0.328 nan 8.230 nan 0.000 0.438 204 E N 0.108 120.347 120.200 0.065 0.000 2.338 204 E HA -0.109 4.242 4.350 0.002 0.000 0.197 204 E C 2.098 178.747 176.600 0.082 0.000 1.007 204 E CA 0.989 57.430 56.400 0.068 0.000 0.849 204 E CB 0.111 29.850 29.700 0.065 0.000 0.774 204 E HN 0.580 nan 8.360 nan 0.000 0.506 205 I N 0.443 121.072 120.570 0.100 0.000 2.499 205 I HA -0.149 4.022 4.170 0.002 0.000 0.243 205 I C 2.386 178.561 176.117 0.097 0.000 1.085 205 I CA 1.296 62.657 61.300 0.102 0.000 1.422 205 I CB -0.489 37.586 38.000 0.126 0.000 1.165 205 I HN 0.052 nan 8.210 nan 0.000 0.440 206 T N -0.911 113.708 114.554 0.107 0.000 2.946 206 T HA -0.225 4.126 4.350 0.002 0.000 0.271 206 T C 1.767 176.538 174.700 0.118 0.000 1.104 206 T CA 1.184 63.353 62.100 0.114 0.000 1.114 206 T CB -0.358 68.583 68.868 0.123 0.000 0.867 206 T HN 0.258 nan 8.240 nan 0.000 0.513 207 K N 1.468 121.931 120.400 0.105 0.000 2.148 207 K HA -0.024 4.297 4.320 0.002 0.000 0.204 207 K C 0.389 177.045 176.600 0.092 0.000 1.050 207 K CA 0.659 57.008 56.287 0.104 0.000 0.942 207 K CB -0.071 32.481 32.500 0.086 0.000 0.724 207 K HN 0.376 nan 8.250 nan 0.000 0.446 208 K N 1.460 121.908 120.400 0.079 0.000 2.412 208 K HA 0.017 4.338 4.320 0.002 0.000 0.284 208 K C -2.117 174.518 176.600 0.058 0.000 1.046 208 K CA -1.294 55.032 56.287 0.064 0.000 0.999 208 K CB 0.974 33.509 32.500 0.059 0.000 0.941 208 K HN -0.009 nan 8.250 nan 0.000 0.474 209 P HA -0.152 nan 4.420 nan 0.000 0.217 209 P C -0.221 177.097 177.300 0.031 0.000 1.151 209 P CA 0.983 64.103 63.100 0.034 0.000 0.828 209 P CB 0.359 32.069 31.700 0.017 0.000 0.788 210 S N -3.811 111.907 115.700 0.030 0.000 2.607 210 S HA 0.738 5.209 4.470 0.002 0.000 0.273 210 S C -0.563 174.059 174.600 0.036 0.000 1.148 210 S CA -0.540 57.677 58.200 0.029 0.000 0.833 210 S CB 2.072 65.284 63.200 0.020 0.000 1.130 210 S HN -0.029 nan 8.310 nan 0.000 0.470 211 S N -0.461 115.263 115.700 0.041 0.000 2.929 211 S HA 0.775 5.246 4.470 0.002 0.000 0.311 211 S C -1.535 173.105 174.600 0.067 0.000 1.213 211 S CA -0.424 57.808 58.200 0.053 0.000 0.908 211 S CB 1.345 64.581 63.200 0.059 0.000 1.287 211 S HN 0.967 nan 8.310 nan 0.000 0.594 212 T N 1.720 116.326 114.554 0.087 0.000 2.840 212 T HA 0.606 4.957 4.350 0.002 0.000 0.287 212 T C -1.830 172.983 174.700 0.189 0.000 0.991 212 T CA -0.212 61.954 62.100 0.111 0.000 0.964 212 T CB 0.300 69.212 68.868 0.073 0.000 0.954 212 T HN 0.380 nan 8.240 nan 0.000 0.438 213 F N 4.262 124.218 119.950 0.010 0.000 2.427 213 F HA 0.553 5.081 4.527 0.002 0.000 0.348 213 F C 0.693 176.523 175.800 0.049 0.000 1.125 213 F CA -0.323 57.683 58.000 0.009 0.000 0.989 213 F CB 0.742 39.717 39.000 -0.042 0.000 1.165 213 F HN 0.816 nan 8.300 nan 0.000 0.442 214 A N 3.857 126.521 122.820 -0.261 0.000 2.798 214 A HA 0.140 4.461 4.320 0.002 0.000 0.282 214 A C 1.228 178.793 177.584 -0.030 0.000 1.464 214 A CA 1.400 53.314 52.037 -0.204 0.000 0.844 214 A CB -2.313 16.513 19.000 -0.290 0.000 1.006 214 A HN 2.656 nan 8.150 nan 0.000 0.577 218 I N -0.874 119.720 120.570 0.041 0.000 2.569 218 I HA 0.844 5.014 4.170 0.002 0.000 0.296 218 I C -0.462 175.663 176.117 0.013 0.000 1.028 218 I CA -0.711 60.594 61.300 0.009 0.000 1.082 218 I CB 2.330 40.316 38.000 -0.024 0.000 1.264 218 I HN 0.426 nan 8.210 nan 0.000 0.429 219 T N 3.288 117.847 114.554 0.009 0.000 2.902 219 T HA 0.289 4.640 4.350 0.002 0.000 0.283 219 T C 0.052 174.768 174.700 0.026 0.000 1.009 219 T CA -0.351 61.763 62.100 0.023 0.000 1.051 219 T CB 1.650 70.539 68.868 0.034 0.000 0.999 219 T HN 0.731 nan 8.240 nan 0.000 0.474 220 S N 0.541 116.266 115.700 0.041 0.000 2.603 220 S HA 0.240 4.711 4.470 0.002 0.000 0.268 220 S C 1.493 176.115 174.600 0.036 0.000 1.317 220 S CA -0.236 57.989 58.200 0.042 0.000 1.012 220 S CB 0.489 63.721 63.200 0.052 0.000 0.926 220 S HN 0.880 nan 8.310 nan 0.000 0.539 221 T N 0.535 115.088 114.554 -0.001 0.000 3.060 221 T HA 0.166 4.517 4.350 0.002 0.000 0.249 221 T C 0.516 175.109 174.700 -0.179 0.000 1.079 221 T CA -0.213 61.825 62.100 -0.103 0.000 1.013 221 T CB -0.309 68.534 68.868 -0.042 0.000 0.975 221 T HN 0.449 nan 8.240 nan 0.000 0.518 222 N N 1.631 120.302 118.700 -0.049 0.000 2.415 222 N HA 0.122 4.863 4.740 0.002 0.000 0.250 222 N C -0.955 174.380 175.510 -0.292 0.000 1.127 222 N CA -0.366 52.626 53.050 -0.096 0.000 0.945 222 N CB -0.138 38.420 38.487 0.119 0.000 1.196 222 N HN 0.180 nan 8.380 nan 0.000 0.499 226 E N 0.393 120.735 120.200 0.237 0.000 2.442 226 E HA 0.387 4.738 4.350 0.002 0.000 0.262 226 E C 0.396 176.991 176.600 -0.009 0.000 1.004 226 E CA 1.579 58.065 56.400 0.144 0.000 0.928 226 E CB 0.606 30.340 29.700 0.056 0.000 0.937 226 E HN 0.777 nan 8.360 nan 0.000 0.446 230 A N 0.255 122.771 122.820 -0.506 0.000 2.965 230 A HA 0.426 4.747 4.320 0.002 0.000 0.304 230 A C -0.302 177.148 177.584 -0.223 0.000 1.214 230 A CA -0.376 51.501 52.037 -0.268 0.000 0.977 230 A CB -0.922 17.935 19.000 -0.238 0.000 1.127 230 A HN 0.291 nan 8.150 nan 0.000 0.572 231 Y N 1.032 121.194 120.300 -0.230 0.000 2.904 231 Y HA 0.192 4.743 4.550 0.002 0.000 0.336 231 Y C 0.477 176.330 175.900 -0.079 0.000 1.263 231 Y CA 0.921 58.928 58.100 -0.155 0.000 1.547 231 Y CB 0.221 38.615 38.460 -0.111 0.000 1.272 231 Y HN 0.489 nan 8.280 nan 0.000 0.596 232 R N 4.836 124.640 120.500 -1.160 0.000 2.531 232 R HA 0.417 4.758 4.340 0.002 0.000 0.293 232 R C -0.583 175.295 176.300 -0.703 0.000 1.124 232 R CA -0.233 55.415 56.100 -0.752 0.000 0.945 232 R CB 0.709 30.885 30.300 -0.206 0.000 1.195 232 R HN 1.020 nan 8.270 nan 0.000 0.433 233 G N 1.435 109.851 108.800 -0.639 0.000 2.287 233 G HA2 0.311 4.272 3.960 0.002 0.000 0.235 233 G HA3 0.311 4.272 3.960 0.002 0.000 0.235 233 G C 0.992 175.894 174.900 0.004 0.000 1.258 233 G CA 0.591 45.622 45.100 -0.114 0.000 0.884 233 G HN 1.279 nan 8.290 nan 0.000 0.518 234 G N 0.759 109.589 108.800 0.051 0.000 2.175 234 G HA2 -0.235 3.726 3.960 0.002 0.000 0.244 234 G HA3 -0.235 3.726 3.960 0.002 0.000 0.244 234 G C 0.217 175.098 174.900 -0.032 0.000 0.982 234 G CA 0.157 45.251 45.100 -0.011 0.000 0.641 234 G HN 0.656 nan 8.290 nan 0.000 0.527 235 F N 1.406 121.339 119.950 -0.028 0.000 2.397 235 F HA 0.531 5.059 4.527 0.002 0.000 0.331 235 F C 0.381 176.211 175.800 0.050 0.000 1.090 235 F CA -0.045 57.968 58.000 0.022 0.000 1.065 235 F CB 1.505 40.526 39.000 0.035 0.000 1.184 235 F HN 0.103 nan 8.300 nan 0.000 0.499 236 D N 1.328 121.890 120.400 0.269 0.000 2.938 236 D HA 0.318 4.959 4.640 0.002 0.000 0.369 236 D C 0.999 177.451 176.300 0.253 0.000 1.301 236 D CA -0.212 53.920 54.000 0.219 0.000 0.805 236 D CB 0.583 41.455 40.800 0.121 0.000 1.161 236 D HN 0.677 nan 8.370 nan 0.000 0.474 237 G N 1.069 110.129 108.800 0.433 0.000 2.713 237 G HA2 -0.383 3.578 3.960 0.002 0.000 0.368 237 G HA3 -0.383 3.578 3.960 0.002 0.000 0.368 237 G C 0.607 175.618 174.900 0.186 0.000 1.095 237 G CA 1.443 46.833 45.100 0.484 0.000 0.935 237 G HN 0.568 nan 8.290 nan 0.000 0.696 238 L N -2.886 118.421 121.223 0.140 0.000 5.556 238 L HA 0.131 4.471 4.340 0.002 0.000 0.056 238 L C -0.443 176.468 176.870 0.069 0.000 3.637 238 L CA 2.082 56.947 54.840 0.040 0.000 0.897 238 L CB -1.168 40.834 42.059 -0.095 0.000 3.360 238 L HN 1.213 nan 8.230 nan 0.000 1.211 239 K N 0.007 120.407 120.400 -0.000 0.000 2.561 239 K HA 0.665 4.986 4.320 0.002 0.000 0.254 239 K C -0.739 175.958 176.600 0.162 0.000 0.942 239 K CA 0.331 56.669 56.287 0.086 0.000 0.818 239 K CB 1.520 34.049 32.500 0.048 0.000 1.306 239 K HN 0.643 nan 8.250 nan 0.000 0.435 240 T N -0.519 114.207 114.554 0.286 0.000 2.881 240 T HA 0.879 5.230 4.350 0.002 0.000 0.278 240 T C 0.281 175.053 174.700 0.121 0.000 0.982 240 T CA -0.686 61.587 62.100 0.288 0.000 0.989 240 T CB 1.656 70.660 68.868 0.226 0.000 1.058 240 T HN 0.572 nan 8.240 nan 0.000 0.529 241 G N 0.123 108.970 108.800 0.078 0.000 2.766 241 G HA2 0.582 4.543 3.960 0.002 0.000 0.297 241 G HA3 0.582 4.543 3.960 0.002 0.000 0.297 241 G C -1.269 173.640 174.900 0.016 0.000 1.431 241 G CA -0.828 44.296 45.100 0.040 0.000 1.042 241 G HN 0.879 nan 8.290 nan 0.000 0.542 242 T N 0.087 114.645 114.554 0.007 0.000 3.032 242 T HA 0.763 5.114 4.350 0.002 0.000 0.312 242 T C -0.715 173.983 174.700 -0.004 0.000 1.078 242 T CA -0.638 61.458 62.100 -0.006 0.000 1.028 242 T CB 2.105 70.965 68.868 -0.014 0.000 1.091 242 T HN 0.815 nan 8.240 nan 0.000 0.457 243 T N 0.706 115.256 114.554 -0.007 0.000 2.840 243 T HA 0.340 4.691 4.350 0.002 0.000 0.317 243 T C -0.165 174.528 174.700 -0.011 0.000 1.401 243 T CA -0.483 61.614 62.100 -0.004 0.000 1.028 243 T CB 1.630 70.500 68.868 0.003 0.000 1.317 243 T HN 0.433 nan 8.240 nan 0.000 0.495 244 D N 1.156 121.550 120.400 -0.010 0.000 2.123 244 D HA -0.019 4.622 4.640 0.002 0.000 0.196 244 D C 1.824 178.117 176.300 -0.012 0.000 0.992 244 D CA 1.509 55.500 54.000 -0.015 0.000 0.833 244 D CB 0.225 41.019 40.800 -0.010 0.000 0.954 244 D HN 0.460 nan 8.370 nan 0.000 0.455 245 K N 0.115 120.513 120.400 -0.003 0.000 2.062 245 K HA 0.087 4.408 4.320 0.002 0.000 0.205 245 K C 2.126 178.731 176.600 0.008 0.000 1.051 245 K CA 1.003 57.292 56.287 0.003 0.000 0.941 245 K CB -0.042 32.461 32.500 0.004 0.000 0.719 245 K HN 0.046 nan 8.250 nan 0.000 0.440 246 A N 1.233 124.056 122.820 0.006 0.000 1.968 246 A HA 0.131 4.452 4.320 0.002 0.000 0.217 246 A C 1.131 178.722 177.584 0.012 0.000 1.169 246 A CA 1.354 53.398 52.037 0.012 0.000 0.638 246 A CB -0.720 18.286 19.000 0.009 0.000 0.812 246 A HN 0.441 nan 8.150 nan 0.000 0.446 247 G N -0.942 107.853 108.800 -0.008 0.000 2.725 247 G HA2 -0.170 3.791 3.960 0.002 0.000 0.220 247 G HA3 -0.170 3.791 3.960 0.002 0.000 0.220 247 G C -0.535 174.345 174.900 -0.032 0.000 1.357 247 G CA -0.149 44.934 45.100 -0.028 0.000 0.866 247 G HN 0.473 nan 8.290 nan 0.000 0.548 248 E N 0.954 121.122 120.200 -0.053 0.000 1.865 248 E HA 0.453 4.803 4.350 0.002 0.000 0.269 248 E C 0.162 176.727 176.600 -0.058 0.000 1.177 248 E CA 0.085 56.446 56.400 -0.066 0.000 0.932 248 E CB 0.466 30.116 29.700 -0.084 0.000 1.066 248 E HN 0.476 nan 8.360 nan 0.000 0.405 249 S N 2.043 117.730 115.700 -0.022 0.000 2.690 249 S HA 0.672 5.142 4.470 0.002 0.000 0.291 249 S C -0.754 173.896 174.600 0.083 0.000 1.138 249 S CA -0.667 57.546 58.200 0.022 0.000 1.013 249 S CB 0.987 64.208 63.200 0.035 0.000 1.053 249 S HN 0.428 nan 8.310 nan 0.000 0.539 250 F N 0.673 120.566 119.950 -0.095 0.000 2.654 250 F HA 0.497 5.025 4.527 0.002 0.000 0.314 250 F C -1.912 173.891 175.800 0.006 0.000 1.116 250 F CA -0.729 57.223 58.000 -0.080 0.000 1.017 250 F CB 0.819 39.686 39.000 -0.222 0.000 1.285 250 F HN 0.318 nan 8.300 nan 0.000 0.448 251 V N 4.974 124.429 119.914 -0.765 0.000 2.384 251 V HA 0.817 4.938 4.120 0.002 0.000 0.287 251 V C 0.212 175.617 176.094 -1.149 0.000 1.020 251 V CA -0.143 61.768 62.300 -0.647 0.000 0.850 251 V CB 1.080 32.725 31.823 -0.297 0.000 0.987 251 V HN 1.028 nan 8.190 nan 0.000 0.436 252 G N 2.139 110.516 108.800 -0.706 0.000 2.481 252 G HA2 0.668 4.629 3.960 0.002 0.000 0.315 252 G HA3 0.668 4.629 3.960 0.002 0.000 0.315 252 G C -0.932 173.974 174.900 0.010 0.000 1.231 252 G CA -0.553 44.398 45.100 -0.248 0.000 0.968 252 G HN 0.595 nan 8.290 nan 0.000 0.482 253 T N -0.972 113.634 114.554 0.087 0.000 2.912 253 T HA 0.736 5.087 4.350 0.002 0.000 0.299 253 T C -0.792 173.756 174.700 -0.253 0.000 1.052 253 T CA -0.289 61.761 62.100 -0.083 0.000 0.996 253 T CB 1.954 70.788 68.868 -0.056 0.000 1.070 253 T HN 0.926 nan 8.240 nan 0.000 0.465 254 T N 1.991 116.285 114.554 -0.433 0.000 2.802 254 T HA 0.624 4.975 4.350 0.002 0.000 0.311 254 T C -1.884 172.611 174.700 -0.341 0.000 1.405 254 T CA -0.423 61.328 62.100 -0.582 0.000 1.016 254 T CB 1.436 69.487 68.868 -1.362 0.000 1.352 254 T HN 0.467 nan 8.240 nan 0.000 0.498 255 V N 2.971 122.733 119.914 -0.252 0.000 2.376 255 V HA 0.608 4.729 4.120 0.002 0.000 0.287 255 V C -0.311 175.691 176.094 -0.154 0.000 1.015 255 V CA -0.550 61.648 62.300 -0.169 0.000 0.834 255 V CB 1.168 32.925 31.823 -0.111 0.000 1.001 255 V HN 0.895 nan 8.190 nan 0.000 0.428 256 E N 5.066 125.178 120.200 -0.147 0.000 2.218 256 E HA 0.469 4.820 4.350 0.002 0.000 0.263 256 E C -0.337 176.209 176.600 -0.090 0.000 0.879 256 E CA -0.828 55.507 56.400 -0.109 0.000 0.762 256 E CB 0.955 30.588 29.700 -0.112 0.000 1.166 256 E HN 0.711 nan 8.360 nan 0.000 0.415 257 K N 2.640 122.997 120.400 -0.071 0.000 4.040 257 K HA -0.237 4.084 4.320 0.002 0.000 0.279 257 K C 0.179 176.717 176.600 -0.103 0.000 0.890 257 K CA 0.564 56.808 56.287 -0.071 0.000 0.782 257 K CB -2.505 29.962 32.500 -0.054 0.000 1.613 257 K HN 0.919 nan 8.250 nan 0.000 0.440 261 V N 5.696 125.511 119.914 -0.166 0.000 2.735 261 V HA 0.581 4.702 4.120 0.002 0.000 0.310 261 V C -0.093 175.915 176.094 -0.143 0.000 1.061 261 V CA -0.740 61.469 62.300 -0.151 0.000 0.913 261 V CB 2.145 33.881 31.823 -0.145 0.000 1.005 261 V HN 0.642 nan 8.190 nan 0.000 0.428 262 I N 2.600 123.102 120.570 -0.113 0.000 2.339 262 I HA 0.373 4.544 4.170 0.002 0.000 0.290 262 I C 0.159 176.242 176.117 -0.056 0.000 0.994 262 I CA -0.028 61.214 61.300 -0.097 0.000 1.191 262 I CB 1.791 39.725 38.000 -0.109 0.000 1.343 262 I HN 0.529 nan 8.210 nan 0.000 0.458 263 T N 6.031 120.569 114.554 -0.028 0.000 2.829 263 T HA 0.532 4.883 4.350 0.002 0.000 0.282 263 T C -0.461 174.233 174.700 -0.010 0.000 0.990 263 T CA -0.324 61.798 62.100 0.037 0.000 1.028 263 T CB 1.363 70.325 68.868 0.158 0.000 0.951 263 T HN 0.220 nan 8.240 nan 0.000 0.460 264 V N 4.899 124.838 119.914 0.041 0.000 2.447 264 V HA 0.467 4.588 4.120 0.002 0.000 0.292 264 V C -0.611 175.540 176.094 0.095 0.000 1.021 264 V CA -0.723 61.592 62.300 0.025 0.000 0.850 264 V CB 1.779 33.612 31.823 0.016 0.000 1.005 264 V HN 0.661 nan 8.190 nan 0.000 0.426 265 V N 6.669 126.640 119.914 0.095 0.000 2.487 265 V HA 0.564 4.685 4.120 0.002 0.000 0.298 265 V C -0.424 175.728 176.094 0.098 0.000 1.028 265 V CA -0.447 61.926 62.300 0.123 0.000 0.860 265 V CB 1.945 33.851 31.823 0.139 0.000 0.991 265 V HN 0.654 nan 8.190 nan 0.000 0.427 266 L N 4.232 125.524 121.223 0.115 0.000 2.362 266 L HA 0.607 4.948 4.340 0.002 0.000 0.275 266 L C 0.296 177.235 176.870 0.115 0.000 0.998 266 L CA -0.753 54.153 54.840 0.109 0.000 0.820 266 L CB 1.595 43.729 42.059 0.125 0.000 1.270 266 L HN 0.695 nan 8.230 nan 0.000 0.415 267 N N 2.582 121.324 118.700 0.069 0.000 2.610 267 N HA -0.166 4.575 4.740 0.002 0.000 0.271 267 N C -0.496 175.025 175.510 0.018 0.000 1.146 267 N CA 0.742 53.818 53.050 0.043 0.000 0.711 267 N CB -0.080 38.457 38.487 0.083 0.000 0.883 267 N HN 0.855 nan 8.380 nan 0.000 0.548 268 A N 1.730 124.550 122.820 0.000 0.000 2.401 268 A HA 0.334 4.655 4.320 0.002 0.000 0.259 268 A C 0.294 177.878 177.584 0.001 0.000 1.103 268 A CA -0.388 51.650 52.037 0.001 0.000 0.789 268 A CB 0.435 19.432 19.000 -0.005 0.000 1.035 268 A HN 0.442 nan 8.150 nan 0.000 0.491 269 D N 0.973 121.379 120.400 0.009 0.000 2.382 269 D HA 0.104 4.745 4.640 0.002 0.000 0.240 269 D C 0.439 176.798 176.300 0.098 0.000 1.146 269 D CA 0.530 54.545 54.000 0.025 0.000 0.897 269 D CB 0.354 41.160 40.800 0.011 0.000 1.197 269 D HN 0.696 nan 8.370 nan 0.000 0.432 276 Y N 0.580 120.959 120.300 0.131 0.000 2.620 276 Y HA 0.481 5.032 4.550 0.002 0.000 0.352 276 Y C 1.212 177.249 175.900 0.227 0.000 1.140 276 Y CA -0.716 57.536 58.100 0.253 0.000 1.529 276 Y CB -0.080 38.634 38.460 0.424 0.000 1.321 276 Y HN 0.403 nan 8.280 nan 0.000 0.501 277 A N 4.486 127.430 122.820 0.207 0.000 3.258 277 A HA 0.295 4.616 4.320 0.002 0.000 0.275 277 A C 1.644 179.238 177.584 0.017 0.000 1.452 277 A CA -0.492 51.613 52.037 0.113 0.000 1.120 277 A CB -0.435 18.614 19.000 0.083 0.000 1.107 277 A HN 0.907 nan 8.150 nan 0.000 0.651 278 R N -1.866 118.549 120.500 -0.143 0.000 2.507 278 R HA 0.242 4.583 4.340 0.002 0.000 0.230 278 R C 0.048 176.070 176.300 -0.464 0.000 0.897 278 R CA 0.415 56.304 56.100 -0.351 0.000 1.006 278 R CB -0.021 29.897 30.300 -0.637 0.000 1.341 278 R HN 0.323 nan 8.270 nan 0.000 0.604 279 F N 1.288 121.199 119.950 -0.065 0.000 2.317 279 F HA 0.274 4.801 4.527 0.001 0.000 0.290 279 F C 2.110 177.895 175.800 -0.024 0.000 1.075 279 F CA 1.061 58.974 58.000 -0.145 0.000 1.380 279 F CB -0.396 38.474 39.000 -0.217 0.000 1.093 279 F HN -0.128 nan 8.300 nan 0.000 0.524 280 T N 0.264 114.931 114.554 0.188 0.000 2.803 280 T HA -0.172 4.179 4.350 0.002 0.000 0.269 280 T C 2.254 177.024 174.700 0.116 0.000 1.052 280 T CA 1.318 63.503 62.100 0.142 0.000 1.136 280 T CB -0.523 68.418 68.868 0.122 0.000 0.864 280 T HN 0.277 nan 8.240 nan 0.000 0.467 281 A N 1.324 124.201 122.820 0.095 0.000 1.872 281 A HA -0.057 4.264 4.320 0.002 0.000 0.214 281 A C 2.577 180.251 177.584 0.149 0.000 1.187 281 A CA 1.771 53.870 52.037 0.104 0.000 0.614 281 A CB -1.164 17.878 19.000 0.070 0.000 0.826 281 A HN 0.437 nan 8.150 nan 0.000 0.442 282 T N 0.726 115.377 114.554 0.163 0.000 2.720 282 T HA -0.173 4.178 4.350 0.002 0.000 0.268 282 T C 2.374 177.217 174.700 0.238 0.000 1.037 282 T CA 2.119 64.365 62.100 0.242 0.000 1.144 282 T CB -0.448 68.630 68.868 0.350 0.000 0.864 282 T HN 0.783 nan 8.240 nan 0.000 0.444 283 S N 1.880 117.690 115.700 0.183 0.000 2.368 283 S HA -0.136 4.335 4.470 0.002 0.000 0.224 283 S C 2.347 177.024 174.600 0.128 0.000 1.029 283 S CA 1.534 59.831 58.200 0.162 0.000 0.988 283 S CB -0.794 62.469 63.200 0.105 0.000 0.838 283 S HN 0.566 nan 8.310 nan 0.000 0.462 284 S N 1.663 117.442 115.700 0.133 0.000 2.399 284 S HA -0.042 4.429 4.470 0.002 0.000 0.231 284 S C 0.967 175.604 174.600 0.062 0.000 1.022 284 S CA 0.575 58.859 58.200 0.139 0.000 0.983 284 S CB -1.006 62.322 63.200 0.213 0.000 0.803 284 S HN 0.533 nan 8.310 nan 0.000 0.480 288 Y N 2.996 123.075 120.300 -0.370 0.000 2.097 288 Y HA -0.108 4.443 4.550 0.002 0.000 0.282 288 Y C 2.220 177.984 175.900 -0.228 0.000 1.152 288 Y CA 1.966 59.783 58.100 -0.472 0.000 1.136 288 Y CB -0.541 37.199 38.460 -1.199 0.000 0.975 288 Y HN -0.011 nan 8.280 nan 0.000 0.498 289 I N -0.457 119.974 120.570 -0.231 0.000 2.099 289 I HA -0.374 3.797 4.170 0.002 0.000 0.239 289 I C 2.461 178.534 176.117 -0.073 0.000 1.066 289 I CA 1.913 63.151 61.300 -0.104 0.000 1.324 289 I CB -0.765 37.255 38.000 0.033 0.000 1.037 289 I HN 0.136 nan 8.210 nan 0.000 0.401 290 S N 0.299 115.956 115.700 -0.072 0.000 2.465 290 S HA -0.134 4.337 4.470 0.002 0.000 0.241 290 S C 1.825 176.374 174.600 -0.085 0.000 1.000 290 S CA 1.569 59.735 58.200 -0.057 0.000 0.964 290 S CB -0.279 62.893 63.200 -0.047 0.000 0.763 290 S HN 0.637 nan 8.310 nan 0.000 0.512 291 S N -1.031 114.578 115.700 -0.153 0.000 2.523 291 S HA 0.165 4.636 4.470 0.002 0.000 0.217 291 S C 1.276 175.722 174.600 -0.257 0.000 0.996 291 S CA -0.090 58.013 58.200 -0.161 0.000 0.921 291 S CB 0.190 63.314 63.200 -0.126 0.000 0.829 291 S HN 0.299 nan 8.310 nan 0.000 0.495 292 T N 1.180 115.487 114.554 -0.412 0.000 3.034 292 T HA 0.442 4.793 4.350 0.002 0.000 0.248 292 T C -0.271 173.977 174.700 -0.753 0.000 1.040 292 T CA 0.393 62.084 62.100 -0.681 0.000 1.107 292 T CB -0.056 68.103 68.868 -1.182 0.000 0.932 292 T HN 0.379 nan 8.240 nan 0.000 0.474 293 F N 0.744 120.582 119.950 -0.187 0.000 2.618 293 F HA 0.704 5.232 4.527 0.001 0.000 0.332 293 F C 0.227 175.975 175.800 -0.086 0.000 1.061 293 F CA -0.895 57.040 58.000 -0.107 0.000 0.974 293 F CB 1.910 40.856 39.000 -0.091 0.000 1.310 293 F HN -0.271 nan 8.300 nan 0.000 0.491 294 T N 1.146 115.796 114.554 0.160 0.000 2.786 294 T HA 0.432 4.783 4.350 0.002 0.000 0.316 294 T C -1.803 172.937 174.700 0.066 0.000 1.503 294 T CA -0.686 61.455 62.100 0.068 0.000 1.019 294 T CB 1.692 70.580 68.868 0.034 0.000 1.415 294 T HN 0.180 nan 8.240 nan 0.000 0.496 295 L N 2.220 123.466 121.223 0.039 0.000 2.255 295 L HA 0.517 4.857 4.340 0.002 0.000 0.289 295 L C 0.484 177.481 176.870 0.211 0.000 1.046 295 L CA -0.118 54.769 54.840 0.079 0.000 0.816 295 L CB 0.530 42.543 42.059 -0.075 0.000 1.197 295 L HN 0.442 nan 8.230 nan 0.000 0.427 296 R N 3.096 123.689 120.500 0.155 0.000 2.229 296 R HA 0.252 4.593 4.340 0.002 0.000 0.328 296 R C -0.088 176.203 176.300 -0.015 0.000 1.009 296 R CA -0.679 55.471 56.100 0.083 0.000 0.864 296 R CB 0.619 30.921 30.300 0.004 0.000 1.085 296 R HN 0.488 nan 8.270 nan 0.000 0.453 297 K N 6.238 126.533 120.400 -0.174 0.000 2.315 297 K HA 0.073 4.394 4.320 0.002 0.000 0.291 297 K C 1.164 177.559 176.600 -0.341 0.000 1.074 297 K CA -0.121 55.793 56.287 -0.622 0.000 0.936 297 K CB 0.372 32.406 32.500 -0.777 0.000 1.049 297 K HN 0.729 nan 8.250 nan 0.000 0.471 298 I N 1.031 121.396 120.570 -0.342 0.000 2.703 298 I HA 0.083 4.254 4.170 0.002 0.000 0.259 298 I C -0.165 175.855 176.117 -0.163 0.000 1.151 298 I CA -0.206 60.963 61.300 -0.220 0.000 1.470 298 I CB 0.392 38.219 38.000 -0.288 0.000 1.112 298 I HN 0.094 nan 8.210 nan 0.000 0.437 299 V N 2.570 122.332 119.914 -0.254 0.000 2.760 299 V HA 0.346 4.467 4.120 0.002 0.000 0.309 299 V C -0.836 175.129 176.094 -0.216 0.000 1.077 299 V CA -0.648 61.551 62.300 -0.167 0.000 0.910 299 V CB 1.876 33.612 31.823 -0.145 0.000 1.008 299 V HN 0.398 nan 8.190 nan 0.000 0.424 300 Q N 2.418 122.130 119.800 -0.146 0.000 2.301 300 Q HA 0.584 4.925 4.340 0.002 0.000 0.267 300 Q C -0.313 175.635 176.000 -0.086 0.000 1.035 300 Q CA -0.838 54.882 55.803 -0.139 0.000 0.856 300 Q CB 2.016 30.685 28.738 -0.114 0.000 1.337 300 Q HN 0.682 nan 8.270 nan 0.000 0.450 301 Q N 0.339 120.097 119.800 -0.069 0.000 2.478 301 Q HA -0.003 4.338 4.340 0.002 0.000 0.323 301 Q C 0.405 176.386 176.000 -0.032 0.000 1.087 301 Q CA 1.798 57.578 55.803 -0.040 0.000 1.056 301 Q CB -0.432 28.293 28.738 -0.022 0.000 1.018 301 Q HN 1.048 nan 8.270 nan 0.000 0.387 302 G N 3.433 112.217 108.800 -0.028 0.000 2.176 302 G HA2 -0.182 3.779 3.960 0.002 0.000 0.232 302 G HA3 -0.182 3.779 3.960 0.002 0.000 0.232 302 G C -0.222 174.664 174.900 -0.022 0.000 0.986 302 G CA 0.104 45.191 45.100 -0.022 0.000 0.643 302 G HN 0.665 nan 8.290 nan 0.000 0.522 303 D N -0.035 120.349 120.400 -0.027 0.000 2.569 303 D HA 0.760 5.401 4.640 0.002 0.000 0.266 303 D C 0.279 176.571 176.300 -0.012 0.000 1.164 303 D CA 0.481 54.468 54.000 -0.022 0.000 1.071 303 D CB 1.548 42.331 40.800 -0.027 0.000 1.183 303 D HN 0.793 nan 8.370 nan 0.000 0.613 304 A N 0.732 123.549 122.820 -0.004 0.000 2.363 304 A HA 0.238 4.559 4.320 0.002 0.000 0.296 304 A C -1.313 176.293 177.584 0.037 0.000 1.237 304 A CA -0.581 51.463 52.037 0.012 0.000 0.773 304 A CB 0.128 19.127 19.000 -0.002 0.000 1.153 304 A HN 0.498 nan 8.150 nan 0.000 0.473 305 Y N 4.110 124.386 120.300 -0.040 0.000 2.730 305 Y HA 0.157 4.708 4.550 0.002 0.000 0.357 305 Y C 0.523 176.417 175.900 -0.011 0.000 1.167 305 Y CA 0.994 59.076 58.100 -0.030 0.000 1.579 305 Y CB -0.424 38.017 38.460 -0.032 0.000 1.262 305 Y HN 0.789 nan 8.280 nan 0.000 0.510 306 Q N 3.629 123.299 119.800 -0.217 0.000 3.166 306 Q HA -0.267 4.074 4.340 0.002 0.000 0.034 306 Q C -0.716 175.238 176.000 -0.077 0.000 1.672 306 Q CA 0.917 56.594 55.803 -0.209 0.000 0.271 306 Q CB -0.236 28.291 28.738 -0.353 0.000 0.583 306 Q HN 0.778 nan 8.270 nan 0.000 0.322 307 D N 2.203 122.567 120.400 -0.060 0.000 5.802 307 D HA -0.065 4.576 4.640 0.002 0.000 0.186 307 D C -0.497 175.794 176.300 -0.014 0.000 1.265 307 D CA 1.131 55.113 54.000 -0.030 0.000 0.778 307 D CB 0.017 40.798 40.800 -0.031 0.000 1.376 307 D HN 0.314 nan 8.370 nan 0.000 0.788 308 S N 2.892 118.590 115.700 -0.002 0.000 2.474 308 S HA 0.491 4.962 4.470 0.002 0.000 0.321 308 S C 0.349 174.951 174.600 0.003 0.000 1.080 308 S CA -1.011 57.194 58.200 0.008 0.000 1.106 308 S CB 1.909 65.123 63.200 0.023 0.000 0.984 308 S HN 0.221 nan 8.310 nan 0.000 0.464 323 V N 1.910 121.817 119.914 -0.012 0.000 2.789 323 V HA 0.675 4.795 4.120 0.002 0.000 0.300 323 V C 0.199 176.279 176.094 -0.022 0.000 1.184 323 V CA 0.122 62.413 62.300 -0.015 0.000 0.930 323 V CB 1.823 33.637 31.823 -0.015 0.000 1.041 323 V HN 2.155 nan 8.190 nan 0.000 0.430 324 A N 7.673 130.476 122.820 -0.028 0.000 2.454 324 A HA 0.637 4.957 4.320 0.002 0.000 0.260 324 A C -1.825 175.743 177.584 -0.027 0.000 1.106 324 A CA -0.974 51.041 52.037 -0.037 0.000 0.780 324 A CB 0.492 19.453 19.000 -0.065 0.000 1.044 324 A HN 0.691 nan 8.150 nan 0.000 0.498 325 P HA -0.016 nan 4.420 nan 0.000 0.219 325 P C 0.163 177.460 177.300 -0.004 0.000 1.150 325 P CA 1.301 64.395 63.100 -0.010 0.000 0.814 325 P CB 0.349 32.046 31.700 -0.005 0.000 0.787 326 E N -1.253 118.946 120.200 -0.001 0.000 2.446 326 E HA 0.180 4.531 4.350 0.002 0.000 0.276 326 E C -0.844 175.748 176.600 -0.013 0.000 0.969 326 E CA -0.702 55.704 56.400 0.009 0.000 0.800 326 E CB 0.870 30.593 29.700 0.037 0.000 1.341 326 E HN -0.026 nan 8.360 nan 0.000 0.460 327 D N 1.229 121.623 120.400 -0.011 0.000 2.455 327 D HA 0.156 4.797 4.640 0.002 0.000 0.241 327 D C -0.034 176.191 176.300 -0.126 0.000 1.138 327 D CA 0.409 54.346 54.000 -0.106 0.000 0.877 327 D CB 0.744 41.480 40.800 -0.105 0.000 1.187 327 D HN 0.161 nan 8.370 nan 0.000 0.451 328 I N 2.395 122.781 120.570 -0.307 0.000 2.359 328 I HA 0.172 4.343 4.170 0.002 0.000 0.294 328 I C -0.497 175.294 176.117 -0.544 0.000 0.987 328 I CA -0.419 60.630 61.300 -0.418 0.000 1.225 328 I CB 0.716 38.325 38.000 -0.652 0.000 1.366 328 I HN 0.209 nan 8.210 nan 0.000 0.466 329 Y N 5.726 125.825 120.300 -0.335 0.000 2.485 329 Y HA 0.706 5.258 4.550 0.002 0.000 0.345 329 Y C -0.412 175.351 175.900 -0.228 0.000 0.998 329 Y CA -0.786 57.180 58.100 -0.224 0.000 1.059 329 Y CB 1.662 40.068 38.460 -0.090 0.000 1.234 329 Y HN 0.246 nan 8.280 nan 0.000 0.461 330 L N 3.490 124.685 121.223 -0.046 0.000 2.354 330 L HA 0.553 4.894 4.340 0.002 0.000 0.269 330 L C -0.685 176.164 176.870 -0.034 0.000 1.005 330 L CA -0.977 53.785 54.840 -0.131 0.000 0.819 330 L CB 2.166 43.978 42.059 -0.413 0.000 1.311 330 L HN 0.520 nan 8.230 nan 0.000 0.423 331 I N 1.963 122.528 120.570 -0.008 0.000 2.529 331 I HA 0.165 4.336 4.170 0.002 0.000 0.284 331 I C 0.090 176.262 176.117 0.090 0.000 1.082 331 I CA 0.375 61.706 61.300 0.050 0.000 1.406 331 I CB 0.981 39.003 38.000 0.037 0.000 1.405 331 I HN 0.637 nan 8.210 nan 0.000 0.548 332 E N 6.120 126.413 120.200 0.155 0.000 2.321 332 E HA 0.290 4.641 4.350 0.002 0.000 0.278 332 E C -0.917 175.796 176.600 0.188 0.000 0.902 332 E CA -0.964 55.536 56.400 0.167 0.000 0.758 332 E CB 1.559 31.306 29.700 0.078 0.000 1.213 332 E HN 0.471 nan 8.360 nan 0.000 0.426 333 R N 3.572 124.159 120.500 0.144 0.000 2.351 333 R HA 0.159 4.500 4.340 0.002 0.000 0.318 333 R C -0.038 176.208 176.300 -0.091 0.000 1.055 333 R CA -0.280 55.777 56.100 -0.073 0.000 0.968 333 R CB 0.295 30.557 30.300 -0.063 0.000 0.974 333 R HN 0.370 nan 8.270 nan 0.000 0.439 341 S N 0.949 116.814 115.700 0.276 0.000 2.967 341 S HA -0.009 4.462 4.470 0.002 0.000 0.254 341 S C 1.147 175.919 174.600 0.287 0.000 1.089 341 S CA 0.136 58.459 58.200 0.204 0.000 1.183 341 S CB -0.228 63.014 63.200 0.069 0.000 0.848 341 S HN 0.468 nan 8.310 nan 0.000 0.477 342 V N 1.790 121.890 119.914 0.309 0.000 3.513 342 V HA 0.122 4.243 4.120 0.002 0.000 0.311 342 V C 0.814 176.891 176.094 -0.028 0.000 1.218 342 V CA 0.516 62.926 62.300 0.185 0.000 1.266 342 V CB -0.387 31.344 31.823 -0.154 0.000 1.074 342 V HN 0.349 nan 8.190 nan 0.000 0.421 343 Q N 1.398 121.345 119.800 0.244 0.000 3.091 343 Q HA 0.241 4.582 4.340 0.002 0.000 0.301 343 Q C -1.410 174.938 176.000 0.581 0.000 1.337 343 Q CA -0.136 55.958 55.803 0.484 0.000 1.083 343 Q CB 0.261 29.254 28.738 0.426 0.000 1.477 343 Q HN 0.537 nan 8.270 nan 0.000 0.537 344 F N 0.578 120.624 119.950 0.161 0.000 2.745 344 F HA 0.303 4.830 4.527 -0.000 0.000 0.343 344 F C -0.759 175.125 175.800 0.140 0.000 1.196 344 F CA -0.854 57.228 58.000 0.137 0.000 1.021 344 F CB 1.681 40.739 39.000 0.097 0.000 1.297 344 F HN -0.161 nan 8.300 nan 0.000 0.486 345 T N 5.819 120.307 114.554 -0.109 0.000 2.864 345 T HA 0.589 4.940 4.350 0.002 0.000 0.310 345 T C -2.739 171.847 174.700 -0.190 0.000 1.040 345 T CA -1.175 60.856 62.100 -0.116 0.000 0.977 345 T CB 1.739 70.644 68.868 0.062 0.000 0.976 345 T HN 0.230 nan 8.240 nan 0.000 0.459 346 P HA 0.732 nan 4.420 nan 0.000 0.298 346 P C -1.208 176.054 177.300 -0.063 0.000 1.341 346 P CA -0.725 62.271 63.100 -0.173 0.000 0.988 346 P CB 1.721 33.266 31.700 -0.257 0.000 1.265 364 L N 1.813 123.132 121.223 0.161 0.000 2.457 364 L HA 0.363 4.704 4.340 0.002 0.000 0.266 364 L C -0.821 176.179 176.870 0.218 0.000 0.979 364 L CA 0.065 54.977 54.840 0.121 0.000 0.857 364 L CB 1.529 43.648 42.059 0.101 0.000 1.213 364 L HN 0.565 nan 8.230 nan 0.000 0.418 365 T N 3.269 117.910 114.554 0.144 0.000 2.902 365 T HA 0.362 4.713 4.350 0.002 0.000 0.283 365 T C -1.391 173.533 174.700 0.373 0.000 1.009 365 T CA -0.074 62.169 62.100 0.237 0.000 1.051 365 T CB 1.041 70.024 68.868 0.190 0.000 0.999 365 T HN 0.316 nan 8.240 nan 0.000 0.474 366 Y N 2.358 122.778 120.300 0.200 0.000 2.342 366 Y HA 0.325 4.875 4.550 0.001 0.000 0.338 366 Y C 0.045 176.015 175.900 0.117 0.000 0.965 366 Y CA -1.664 56.539 58.100 0.172 0.000 1.159 366 Y CB 0.585 39.176 38.460 0.218 0.000 1.157 366 Y HN 0.639 nan 8.280 nan 0.000 0.486 367 E N 4.497 124.586 120.200 -0.184 0.000 2.028 367 E HA 0.044 4.395 4.350 0.002 0.000 0.275 367 E C -0.896 175.351 176.600 -0.588 0.000 1.171 367 E CA -0.403 55.810 56.400 -0.311 0.000 1.186 367 E CB 0.016 29.606 29.700 -0.184 0.000 1.256 367 E HN 0.513 nan 8.360 nan 0.000 0.474 368 D N 2.223 122.025 120.400 -0.997 0.000 2.451 368 D HA -0.065 4.576 4.640 0.002 0.000 0.254 368 D C 0.216 176.377 176.300 -0.231 0.000 1.204 368 D CA 0.527 54.039 54.000 -0.814 0.000 0.896 368 D CB 0.665 41.225 40.800 -0.399 0.000 1.136 368 D HN 0.183 nan 8.370 nan 0.000 0.499 369 K N 2.243 122.585 120.400 -0.097 0.000 2.387 369 K HA 0.064 4.384 4.320 0.002 0.000 0.203 369 K C -0.157 176.472 176.600 0.048 0.000 1.030 369 K CA -0.212 56.065 56.287 -0.015 0.000 1.099 369 K CB 0.718 33.213 32.500 -0.010 0.000 0.863 369 K HN 0.208 nan 8.250 nan 0.000 0.529 370 D N 1.716 122.172 120.400 0.093 0.000 2.683 370 D HA 0.148 4.789 4.640 0.002 0.000 0.309 370 D C -0.747 175.634 176.300 0.135 0.000 1.238 370 D CA -0.281 53.793 54.000 0.124 0.000 0.936 370 D CB 0.068 40.967 40.800 0.165 0.000 1.001 370 D HN 0.009 nan 8.370 nan 0.000 0.505 371 L N 1.828 123.115 121.223 0.107 0.000 2.349 371 L HA 0.443 4.784 4.340 0.002 0.000 0.275 371 L C 0.425 177.346 176.870 0.085 0.000 1.115 371 L CA -0.588 54.313 54.840 0.100 0.000 0.820 371 L CB 1.332 43.456 42.059 0.109 0.000 1.135 371 L HN 0.107 nan 8.230 nan 0.000 0.445 372 I N 2.208 122.817 120.570 0.065 0.000 2.378 372 I HA 0.469 4.640 4.170 0.002 0.000 0.291 372 I C 0.983 177.120 176.117 0.033 0.000 0.992 372 I CA -0.207 61.134 61.300 0.069 0.000 1.154 372 I CB 1.383 39.447 38.000 0.108 0.000 1.315 372 I HN 0.895 nan 8.210 nan 0.000 0.448 373 G N 5.492 114.306 108.800 0.023 0.000 2.565 373 G HA2 -0.320 3.641 3.960 0.002 0.000 0.295 373 G HA3 -0.320 3.641 3.960 0.002 0.000 0.295 373 G C 0.473 175.390 174.900 0.027 0.000 1.165 373 G CA 0.207 45.312 45.100 0.008 0.000 0.977 373 G HN 0.649 nan 8.290 nan 0.000 0.546 374 Q N 1.914 121.744 119.800 0.050 0.000 2.365 374 Q HA 0.344 4.685 4.340 0.002 0.000 0.203 374 Q C 2.098 178.175 176.000 0.129 0.000 0.929 374 Q CA 1.146 56.994 55.803 0.075 0.000 0.948 374 Q CB 0.407 29.190 28.738 0.075 0.000 1.043 374 Q HN 1.926 nan 8.270 nan 0.000 0.505 375 G N 0.871 109.727 108.800 0.095 0.000 4.148 375 G HA2 -0.339 3.622 3.960 0.002 0.000 0.221 375 G HA3 -0.339 3.622 3.960 0.002 0.000 0.221 375 G C -0.171 174.712 174.900 -0.028 0.000 1.373 375 G CA 0.473 45.636 45.100 0.104 0.000 0.940 375 G HN 0.351 nan 8.290 nan 0.000 0.610 376 Y N -0.217 120.118 120.300 0.058 0.000 2.581 376 Y HA 0.613 5.164 4.550 0.002 0.000 0.345 376 Y C 1.063 176.992 175.900 0.048 0.000 1.036 376 Y CA -0.532 57.584 58.100 0.026 0.000 1.042 376 Y CB 1.289 39.750 38.460 0.002 0.000 1.289 376 Y HN 0.431 nan 8.280 nan 0.000 0.471 377 I N -1.156 119.447 120.570 0.055 0.000 3.855 377 I HA 0.360 4.531 4.170 0.002 0.000 0.327 377 I C -0.004 176.073 176.117 -0.066 0.000 1.359 377 I CA 0.241 61.428 61.300 -0.189 0.000 1.142 377 I CB 0.223 37.900 38.000 -0.538 0.000 1.041 377 I HN 0.435 nan 8.210 nan 0.000 0.403 378 T N -0.263 114.334 114.554 0.071 0.000 2.982 378 T HA 0.245 4.596 4.350 0.002 0.000 0.321 378 T C 0.932 175.651 174.700 0.031 0.000 1.229 378 T CA 0.174 62.293 62.100 0.032 0.000 1.044 378 T CB 1.684 70.548 68.868 -0.007 0.000 1.184 378 T HN 0.310 nan 8.240 nan 0.000 0.477 379 T N 0.376 114.930 114.554 0.000 0.000 3.113 379 T HA 0.164 4.515 4.350 0.002 0.000 0.263 379 T C 0.613 175.254 174.700 -0.098 0.000 1.143 379 T CA 0.353 62.434 62.100 -0.032 0.000 1.090 379 T CB -0.138 68.720 68.868 -0.017 0.000 0.922 379 T HN 0.643 nan 8.240 nan 0.000 0.521 380 E N 0.955 121.091 120.200 -0.107 0.000 2.331 380 E HA 0.390 4.741 4.350 0.002 0.000 0.272 380 E C -0.488 175.957 176.600 -0.258 0.000 1.036 380 E CA -0.733 55.581 56.400 -0.143 0.000 0.864 380 E CB 0.624 30.261 29.700 -0.105 0.000 1.035 380 E HN 0.070 nan 8.360 nan 0.000 0.408 381 R N 2.750 123.097 120.500 -0.256 0.000 2.832 381 R HA 0.424 4.765 4.340 0.002 0.000 0.271 381 R C -2.495 173.699 176.300 -0.176 0.000 0.996 381 R CA -2.333 53.565 56.100 -0.337 0.000 0.977 381 R CB 0.886 31.004 30.300 -0.303 0.000 1.168 381 R HN 0.401 nan 8.270 nan 0.000 0.482 382 P HA 0.023 nan 4.420 nan 0.000 0.261 382 P C -1.006 176.200 177.300 -0.157 0.000 1.183 382 P CA 0.388 63.409 63.100 -0.132 0.000 0.761 382 P CB 0.595 32.384 31.700 0.148 0.000 0.785 383 S N 3.678 119.154 115.700 -0.374 0.000 2.571 383 S HA 0.483 4.954 4.470 0.002 0.000 0.238 383 S C -1.056 173.434 174.600 -0.184 0.000 1.153 383 S CA -0.708 57.410 58.200 -0.136 0.000 1.141 383 S CB -0.413 62.765 63.200 -0.036 0.000 1.133 383 S HN 0.063 nan 8.310 nan 0.000 0.464 384 F N 2.958 122.950 119.950 0.071 0.000 2.410 384 F HA 0.433 4.961 4.527 0.001 0.000 0.348 384 F C 1.198 176.962 175.800 -0.060 0.000 1.106 384 F CA -0.735 57.275 58.000 0.016 0.000 1.163 384 F CB 0.523 39.511 39.000 -0.020 0.000 1.129 384 F HN 0.473 nan 8.300 nan 0.000 0.516 385 E N 0.000 120.191 120.200 -0.016 0.000 2.725 385 E HA 0.000 4.351 4.350 0.002 0.000 0.291 385 E CA 0.000 56.199 56.400 -0.335 0.000 0.976 385 E CB 0.000 29.535 29.700 -0.274 0.000 0.812 385 E HN 0.000 nan 8.360 nan 0.000 0.440