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 2ank_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGSDAEIG MSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTENDLL DATA SEQUENCE VRIGKHSRTR YRNIEKISML EKIYIHPRYN WENLDRDIAL MKLKKPVAFS DATA SEQUENCE DYIHPVCLPD RETLLQAGYK GRVTGWGNLK ETXXGQPSVL QVVNLPIVER DATA SEQUENCE PVcKDSTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDQF 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.150 176.117 0.055 0.000 1.063 16 I CA 0.000 61.334 61.300 0.056 0.000 1.566 16 I CB 0.000 38.016 38.000 0.027 0.000 1.214 17 V N 5.971 125.923 119.914 0.064 0.000 2.398 17 V HA 0.502 4.624 4.120 0.003 0.000 0.286 17 V C 0.638 176.770 176.094 0.064 0.000 1.026 17 V CA -0.338 61.998 62.300 0.059 0.000 0.868 17 V CB 1.442 33.300 31.823 0.059 0.000 0.982 17 V HN 0.838 nan 8.190 nan 0.000 0.443 18 E N 1.782 122.014 120.200 0.053 0.000 2.694 18 E HA -0.170 4.182 4.350 0.003 0.000 0.272 18 E C 0.481 177.115 176.600 0.058 0.000 1.040 18 E CA 1.049 57.481 56.400 0.053 0.000 0.809 18 E CB -1.259 28.479 29.700 0.063 0.000 1.389 18 E HN 1.003 nan 8.360 nan 0.000 0.413 19 G N -0.381 108.448 108.800 0.047 0.000 2.857 19 G HA2 0.754 4.716 3.960 0.003 0.000 0.217 19 G HA3 0.754 4.716 3.960 0.003 0.000 0.217 19 G C -0.078 174.837 174.900 0.026 0.000 1.357 19 G CA 0.365 45.489 45.100 0.041 0.000 1.033 19 G HN 0.407 nan 8.290 nan 0.000 0.571 20 S N -1.375 114.334 115.700 0.014 0.000 2.671 20 S HA 0.489 4.960 4.470 0.003 0.000 0.277 20 S C -1.844 172.756 174.600 -0.000 0.000 1.165 20 S CA -0.868 57.339 58.200 0.011 0.000 0.822 20 S CB 1.873 65.083 63.200 0.016 0.000 1.150 20 S HN 0.331 nan 8.310 nan 0.000 0.479 21 D N 1.769 122.175 120.400 0.010 0.000 2.417 21 D HA 0.521 5.163 4.640 0.003 0.000 0.250 21 D C 0.567 176.886 176.300 0.031 0.000 1.166 21 D CA 0.391 54.402 54.000 0.018 0.000 0.881 21 D CB 0.906 41.735 40.800 0.049 0.000 1.164 21 D HN 0.851 nan 8.370 nan 0.000 0.467 22 A N 3.211 126.045 122.820 0.024 0.000 2.425 22 A HA 0.259 4.581 4.320 0.003 0.000 0.242 22 A C 0.656 178.300 177.584 0.100 0.000 1.077 22 A CA -0.423 51.626 52.037 0.021 0.000 0.781 22 A CB 0.208 19.186 19.000 -0.037 0.000 1.020 22 A HN 0.611 nan 8.150 nan 0.000 0.494 23 E N 1.695 121.895 120.200 0.001 0.000 2.283 23 E HA 0.444 4.795 4.350 0.003 0.000 0.267 23 E C -0.597 175.931 176.600 -0.121 0.000 1.045 23 E CA -0.928 55.444 56.400 -0.046 0.000 0.884 23 E CB 0.642 30.311 29.700 -0.051 0.000 1.106 23 E HN 0.419 nan 8.360 nan 0.000 0.408 24 I N 1.621 122.063 120.570 -0.214 0.000 2.826 24 I HA -0.062 4.110 4.170 0.003 0.000 0.295 24 I C 1.535 177.592 176.117 -0.100 0.000 1.213 24 I CA 1.615 62.789 61.300 -0.211 0.000 1.436 24 I CB -0.815 37.091 38.000 -0.158 0.000 1.348 24 I HN 1.061 nan 8.210 nan 0.000 0.570 25 G N 5.396 114.164 108.800 -0.054 0.000 2.155 25 G HA2 -0.366 3.595 3.960 0.003 0.000 0.257 25 G HA3 -0.366 3.595 3.960 0.003 0.000 0.257 25 G C 0.990 175.731 174.900 -0.264 0.000 0.983 25 G CA 0.677 45.702 45.100 -0.125 0.000 0.676 25 G HN 0.669 nan 8.290 nan 0.000 0.528 26 M N -0.070 119.375 119.600 -0.258 0.000 2.296 26 M HA 0.167 4.649 4.480 0.003 0.000 0.265 26 M C 0.832 176.769 176.300 -0.605 0.000 1.064 26 M CA 1.902 56.996 55.300 -0.343 0.000 1.109 26 M CB 0.235 32.697 32.600 -0.230 0.000 1.396 26 M HN 0.147 nan 8.290 nan 0.000 0.430 27 S N 0.933 116.233 115.700 -0.666 0.000 2.235 27 S HA 0.280 4.751 4.470 0.003 0.000 0.152 27 S C -1.966 171.983 174.600 -1.085 0.000 1.649 27 S CA -0.971 56.559 58.200 -1.118 0.000 1.277 27 S CB 0.898 63.702 63.200 -0.660 0.000 1.299 27 S HN 0.304 nan 8.310 nan 0.000 0.388 28 P HA -0.068 nan 4.420 nan 0.000 0.229 28 P C 0.501 177.639 177.300 -0.271 0.000 1.150 28 P CA 0.843 63.650 63.100 -0.487 0.000 0.765 28 P CB -0.257 31.246 31.700 -0.328 0.000 0.783 29 W N -1.210 120.084 121.300 -0.009 0.000 3.220 29 W HA 0.452 5.113 4.660 0.003 0.000 0.328 29 W C 0.543 177.095 176.519 0.054 0.000 1.205 29 W CA -0.737 56.618 57.345 0.017 0.000 1.773 29 W CB -1.355 28.102 29.460 -0.006 0.000 1.086 29 W HN -0.194 nan 8.180 nan 0.000 0.622 30 Q N 2.416 122.235 119.800 0.032 0.000 2.300 30 Q HA 0.301 4.643 4.340 0.003 0.000 0.280 30 Q C -0.723 175.422 176.000 0.242 0.000 1.033 30 Q CA 0.341 56.222 55.803 0.129 0.000 0.903 30 Q CB 0.900 29.592 28.738 -0.077 0.000 1.195 30 Q HN 0.132 nan 8.270 nan 0.000 0.386 31 V N 5.621 125.714 119.914 0.298 0.000 2.680 31 V HA 0.471 4.593 4.120 0.003 0.000 0.309 31 V C -0.408 175.918 176.094 0.387 0.000 1.052 31 V CA -0.876 61.608 62.300 0.307 0.000 0.908 31 V CB 1.921 33.890 31.823 0.243 0.000 1.001 31 V HN 0.942 nan 8.190 nan 0.000 0.431 32 M N 4.423 124.204 119.600 0.303 0.000 2.167 32 M HA 0.554 5.036 4.480 0.003 0.000 0.333 32 M C -1.816 174.589 176.300 0.176 0.000 1.030 32 M CA -0.841 54.599 55.300 0.232 0.000 0.963 32 M CB 1.266 33.810 32.600 -0.093 0.000 1.589 32 M HN 0.497 nan 8.290 nan 0.000 0.431 33 L N 5.927 127.261 121.223 0.184 0.000 2.313 33 L HA 0.385 4.727 4.340 0.003 0.000 0.282 33 L C -1.190 175.789 176.870 0.181 0.000 1.092 33 L CA 0.557 55.489 54.840 0.152 0.000 0.831 33 L CB 0.505 42.629 42.059 0.107 0.000 1.159 33 L HN 0.561 nan 8.230 nan 0.000 0.442 34 F N 4.197 124.144 119.950 -0.005 0.000 2.467 34 F HA 0.528 5.056 4.527 0.002 0.000 0.336 34 F C 0.673 176.459 175.800 -0.023 0.000 1.123 34 F CA -0.596 57.387 58.000 -0.027 0.000 0.964 34 F CB 0.991 39.963 39.000 -0.046 0.000 1.136 34 F HN 0.460 nan 8.300 nan 0.000 0.447 35 R N 1.497 121.659 120.500 -0.564 0.000 2.811 35 R HA 0.272 4.614 4.340 0.003 0.000 0.237 35 R C -0.218 175.848 176.300 -0.391 0.000 1.231 35 R CA -0.400 55.468 56.100 -0.387 0.000 1.070 35 R CB 0.696 30.784 30.300 -0.354 0.000 1.126 35 R HN 0.629 nan 8.270 nan 0.000 0.540 36 S N 1.813 117.453 115.700 -0.098 0.000 2.481 36 S HA 0.155 4.626 4.470 0.003 0.000 0.282 36 S C -1.896 172.650 174.600 -0.090 0.000 1.243 36 S CA -1.422 56.728 58.200 -0.083 0.000 1.078 36 S CB 0.303 63.473 63.200 -0.051 0.000 0.916 36 S HN 0.314 nan 8.310 nan 0.000 0.495 37 P HA 0.155 nan 4.420 nan 0.000 0.274 37 P C -0.945 176.248 177.300 -0.178 0.000 1.231 37 P CA -0.501 62.539 63.100 -0.101 0.000 0.790 37 P CB 0.453 32.106 31.700 -0.078 0.000 0.951 38 Q N 1.714 121.425 119.800 -0.150 0.000 2.301 38 Q HA 0.067 4.409 4.340 0.003 0.000 0.262 38 Q C 0.163 175.950 176.000 -0.356 0.000 1.168 38 Q CA 0.612 56.263 55.803 -0.255 0.000 0.908 38 Q CB -0.015 28.774 28.738 0.085 0.000 1.348 38 Q HN 0.477 nan 8.270 nan 0.000 0.441 39 E N 1.329 121.078 120.200 -0.752 0.000 2.430 39 E HA 0.403 4.755 4.350 0.003 0.000 0.279 39 E C -1.379 174.900 176.600 -0.535 0.000 1.003 39 E CA -1.148 54.981 56.400 -0.452 0.000 0.801 39 E CB 0.815 30.386 29.700 -0.216 0.000 1.313 39 E HN 0.192 nan 8.360 nan 0.000 0.459 40 L N 1.389 122.537 121.223 -0.125 0.000 2.456 40 L HA 0.166 4.508 4.340 0.003 0.000 0.272 40 L C -0.361 176.490 176.870 -0.032 0.000 1.189 40 L CA 0.148 54.995 54.840 0.010 0.000 0.846 40 L CB 0.883 42.987 42.059 0.075 0.000 1.111 40 L HN 0.846 nan 8.230 nan 0.000 0.475 41 L N 3.481 124.711 121.223 0.011 0.000 2.588 41 L HA 0.410 4.751 4.340 0.003 0.000 0.194 41 L C 0.008 176.914 176.870 0.061 0.000 1.070 41 L CA 0.762 55.607 54.840 0.008 0.000 0.852 41 L CB 0.573 42.620 42.059 -0.020 0.000 1.199 41 L HN 0.765 nan 8.230 nan 0.000 0.486 42 c N -2.526 116.135 118.600 0.101 0.000 3.284 42 c HA 0.693 5.265 4.570 0.003 0.000 0.348 42 c C 0.208 174.417 174.090 0.198 0.000 1.448 42 c CA -0.737 55.667 56.329 0.125 0.000 1.223 42 c CB 0.931 43.474 42.510 0.055 0.000 1.588 42 c HN 0.452 nan 8.230 nan 0.000 0.451 43 G N -0.005 108.919 108.800 0.206 0.000 2.511 43 G HA2 0.898 4.860 3.960 0.003 0.000 0.316 43 G HA3 0.898 4.860 3.960 0.003 0.000 0.316 43 G C -0.662 174.361 174.900 0.205 0.000 1.210 43 G CA 0.432 45.686 45.100 0.256 0.000 0.969 43 G HN 1.677 nan 8.290 nan 0.000 0.492 44 A N -0.880 122.075 122.820 0.225 0.000 2.438 44 A HA 0.854 5.175 4.320 0.003 0.000 0.301 44 A C -0.461 177.264 177.584 0.235 0.000 1.101 44 A CA 0.194 52.354 52.037 0.206 0.000 0.621 44 A CB 0.947 20.062 19.000 0.191 0.000 1.350 44 A HN 2.188 nan 8.150 nan 0.000 0.496 45 S N -0.764 115.075 115.700 0.231 0.000 2.546 45 S HA 0.681 5.153 4.470 0.003 0.000 0.274 45 S C -1.381 173.365 174.600 0.243 0.000 1.121 45 S CA -0.545 57.811 58.200 0.260 0.000 0.887 45 S CB 1.427 64.761 63.200 0.223 0.000 1.094 45 S HN 1.857 nan 8.310 nan 0.000 0.474 46 L N 3.252 124.640 121.223 0.275 0.000 2.260 46 L HA 0.563 4.905 4.340 0.003 0.000 0.289 46 L C 0.534 177.518 176.870 0.189 0.000 1.057 46 L CA -0.395 54.591 54.840 0.244 0.000 0.811 46 L CB 0.548 42.758 42.059 0.252 0.000 1.184 46 L HN 0.851 nan 8.230 nan 0.000 0.429 47 I N 1.134 121.815 120.570 0.185 0.000 4.082 47 I HA 0.416 4.587 4.170 0.003 0.000 0.337 47 I C 0.272 176.476 176.117 0.145 0.000 1.352 47 I CA 0.202 61.575 61.300 0.121 0.000 1.097 47 I CB -0.046 38.019 38.000 0.108 0.000 1.048 47 I HN 0.596 nan 8.210 nan 0.000 0.393 48 S N 0.529 116.370 115.700 0.234 0.000 2.669 48 S HA 0.133 4.605 4.470 0.003 0.000 0.266 48 S C -0.237 174.586 174.600 0.371 0.000 1.149 48 S CA -0.052 58.325 58.200 0.294 0.000 0.842 48 S CB 0.813 64.198 63.200 0.307 0.000 1.160 48 S HN 0.305 nan 8.310 nan 0.000 0.487 49 D N -0.395 120.203 120.400 0.330 0.000 2.349 49 D HA 0.113 4.754 4.640 0.003 0.000 0.224 49 D C 0.967 177.308 176.300 0.069 0.000 1.029 49 D CA 0.028 54.120 54.000 0.154 0.000 0.879 49 D CB -0.036 40.649 40.800 -0.193 0.000 0.906 49 D HN 0.392 nan 8.370 nan 0.000 0.528 50 R N -1.150 119.409 120.500 0.098 0.000 2.541 50 R HA 0.145 4.487 4.340 0.003 0.000 0.332 50 R C -0.928 175.175 176.300 -0.328 0.000 0.951 50 R CA -0.116 55.909 56.100 -0.125 0.000 1.136 50 R CB 0.678 30.866 30.300 -0.186 0.000 1.449 50 R HN 0.039 nan 8.270 nan 0.000 0.531 51 W N 0.522 121.874 121.300 0.087 0.000 2.883 51 W HA 0.443 5.104 4.660 0.003 0.000 0.335 51 W C -0.321 176.261 176.519 0.105 0.000 1.083 51 W CA -0.896 56.499 57.345 0.084 0.000 1.233 51 W CB 1.676 31.168 29.460 0.052 0.000 1.412 51 W HN -0.281 nan 8.180 nan 0.000 0.490 52 V N 3.356 123.477 119.914 0.345 0.000 2.680 52 V HA 0.760 4.882 4.120 0.003 0.000 0.309 52 V C -1.559 174.702 176.094 0.279 0.000 1.052 52 V CA -1.068 61.395 62.300 0.271 0.000 0.908 52 V CB 1.579 33.527 31.823 0.210 0.000 1.001 52 V HN 0.484 nan 8.190 nan 0.000 0.431 53 L N 4.644 126.011 121.223 0.240 0.000 2.334 53 L HA 0.943 5.284 4.340 0.003 0.000 0.275 53 L C 0.146 177.137 176.870 0.202 0.000 1.036 53 L CA 0.965 55.941 54.840 0.227 0.000 0.807 53 L CB 1.802 43.983 42.059 0.203 0.000 1.231 53 L HN 1.202 nan 8.230 nan 0.000 0.438 54 T N 2.370 117.036 114.554 0.188 0.000 2.665 54 T HA 0.766 5.118 4.350 0.003 0.000 0.303 54 T C -1.567 173.191 174.700 0.095 0.000 1.334 54 T CA -0.044 62.138 62.100 0.136 0.000 1.011 54 T CB 0.982 69.915 68.868 0.107 0.000 1.573 54 T HN 0.872 nan 8.240 nan 0.000 0.492 55 A N 0.723 123.550 122.820 0.012 0.000 2.309 55 A HA 0.734 5.056 4.320 0.003 0.000 0.298 55 A C 1.479 178.962 177.584 -0.169 0.000 1.165 55 A CA 0.277 52.282 52.037 -0.053 0.000 0.821 55 A CB 0.374 19.309 19.000 -0.110 0.000 1.102 55 A HN 1.239 nan 8.150 nan 0.000 0.500 56 A N 1.491 124.182 122.820 -0.215 0.000 1.933 56 A HA -0.172 4.149 4.320 0.003 0.000 0.218 56 A C 1.767 179.157 177.584 -0.324 0.000 1.175 56 A CA 1.792 53.585 52.037 -0.406 0.000 0.628 56 A CB -1.011 17.403 19.000 -0.976 0.000 0.814 56 A HN 1.102 nan 8.150 nan 0.000 0.444 57 H N -1.773 117.206 119.070 -0.153 0.000 2.561 57 H HA -0.050 4.507 4.556 0.002 0.000 0.278 57 H C 1.664 177.023 175.328 0.051 0.000 1.014 57 H CA 1.249 57.344 56.048 0.078 0.000 1.211 57 H CB -0.788 29.082 29.762 0.180 0.000 1.365 57 H HN 0.429 nan 8.280 nan 0.000 0.594 58 c N 0.978 119.363 118.600 -0.358 0.000 2.464 58 c HA 0.229 4.800 4.570 0.003 0.000 0.278 58 c C 1.490 175.536 174.090 -0.074 0.000 1.375 58 c CA -0.174 56.026 56.329 -0.215 0.000 1.761 58 c CB -0.575 41.813 42.510 -0.203 0.000 1.944 58 c HN 0.346 nan 8.230 nan 0.000 0.509 59 L N 0.091 121.278 121.223 -0.061 0.000 2.331 59 L HA 0.470 4.812 4.340 0.003 0.000 0.268 59 L C 0.635 177.496 176.870 -0.016 0.000 1.015 59 L CA -0.199 54.623 54.840 -0.029 0.000 0.807 59 L CB 1.078 43.125 42.059 -0.021 0.000 1.293 59 L HN 0.094 nan 8.230 nan 0.000 0.451 60 T N -3.707 110.824 114.554 -0.039 0.000 2.923 60 T HA 0.294 4.646 4.350 0.003 0.000 0.281 60 T C 0.721 175.397 174.700 -0.041 0.000 0.995 60 T CA -0.644 61.430 62.100 -0.043 0.000 0.985 60 T CB 1.642 70.483 68.868 -0.044 0.000 1.114 60 T HN 0.534 nan 8.240 nan 0.000 0.548 61 E N 1.001 121.171 120.200 -0.051 0.000 2.048 61 E HA -0.161 4.190 4.350 0.003 0.000 0.202 61 E C 1.677 178.258 176.600 -0.032 0.000 1.021 61 E CA 1.933 58.306 56.400 -0.046 0.000 0.825 61 E CB -0.603 29.059 29.700 -0.062 0.000 0.756 61 E HN 0.734 nan 8.360 nan 0.000 0.454 62 N N 0.754 119.434 118.700 -0.033 0.000 2.575 62 N HA -0.057 4.684 4.740 0.003 0.000 0.192 62 N C 0.306 175.802 175.510 -0.023 0.000 1.200 62 N CA 0.453 53.487 53.050 -0.026 0.000 0.897 62 N CB 0.209 38.680 38.487 -0.026 0.000 0.990 62 N HN 0.148 nan 8.380 nan 0.000 0.449 63 D N -0.399 119.986 120.400 -0.026 0.000 2.355 63 D HA 0.131 4.773 4.640 0.003 0.000 0.206 63 D C 0.167 176.451 176.300 -0.028 0.000 1.010 63 D CA 0.518 54.500 54.000 -0.031 0.000 0.875 63 D CB 0.678 41.456 40.800 -0.037 0.000 0.966 63 D HN 0.198 nan 8.370 nan 0.000 0.512 64 L N -0.277 120.939 121.223 -0.011 0.000 2.283 64 L HA 0.553 4.895 4.340 0.003 0.000 0.259 64 L C -0.525 176.371 176.870 0.042 0.000 1.027 64 L CA -0.906 53.940 54.840 0.010 0.000 0.828 64 L CB 2.038 44.105 42.059 0.013 0.000 1.380 64 L HN -0.337 nan 8.230 nan 0.000 0.425 65 L N 0.496 121.775 121.223 0.093 0.000 2.371 65 L HA 0.678 5.020 4.340 0.003 0.000 0.262 65 L C -1.136 175.807 176.870 0.122 0.000 1.006 65 L CA -0.996 53.908 54.840 0.106 0.000 0.818 65 L CB 2.656 44.802 42.059 0.146 0.000 1.354 65 L HN 0.233 nan 8.230 nan 0.000 0.415 66 V N 2.445 122.411 119.914 0.087 0.000 2.384 66 V HA 0.448 4.570 4.120 0.003 0.000 0.287 66 V C -0.337 175.801 176.094 0.073 0.000 1.020 66 V CA -0.514 61.842 62.300 0.093 0.000 0.850 66 V CB 1.650 33.524 31.823 0.085 0.000 0.987 66 V HN 0.642 nan 8.190 nan 0.000 0.436 67 R N 6.043 126.583 120.500 0.066 0.000 2.288 67 R HA 0.639 4.981 4.340 0.003 0.000 0.326 67 R C -1.020 175.323 176.300 0.072 0.000 0.959 67 R CA -0.373 55.741 56.100 0.023 0.000 0.834 67 R CB 1.464 31.710 30.300 -0.090 0.000 1.157 67 R HN 0.586 nan 8.270 nan 0.000 0.470 68 I N 0.707 121.331 120.570 0.091 0.000 2.460 68 I HA 0.426 4.597 4.170 0.003 0.000 0.298 68 I C 1.049 177.237 176.117 0.119 0.000 0.989 68 I CA -0.504 60.875 61.300 0.132 0.000 1.173 68 I CB 1.979 40.068 38.000 0.149 0.000 1.338 68 I HN 0.879 nan 8.210 nan 0.000 0.456 69 G N 3.498 112.384 108.800 0.143 0.000 2.131 69 G HA2 -0.200 3.762 3.960 0.003 0.000 0.223 69 G HA3 -0.200 3.762 3.960 0.003 0.000 0.223 69 G C 0.062 175.023 174.900 0.103 0.000 0.990 69 G CA -0.442 44.740 45.100 0.136 0.000 0.671 69 G HN 0.594 nan 8.290 nan 0.000 0.521 70 K N -1.279 119.217 120.400 0.159 0.000 2.090 70 K HA 0.620 4.942 4.320 0.003 0.000 0.250 70 K C 0.734 177.555 176.600 0.367 0.000 1.004 70 K CA -0.264 56.128 56.287 0.175 0.000 0.919 70 K CB 1.209 33.748 32.500 0.065 0.000 1.045 70 K HN 0.312 nan 8.250 nan 0.000 0.471 71 H N -0.699 118.494 119.070 0.205 0.000 2.006 71 H HA 0.126 4.684 4.556 0.003 0.000 0.189 71 H C 0.084 175.615 175.328 0.338 0.000 0.887 71 H CA 0.194 56.384 56.048 0.237 0.000 0.958 71 H CB 0.342 30.138 29.762 0.057 0.000 1.163 71 H HN 0.453 nan 8.280 nan 0.000 0.364 72 S N 0.637 116.392 115.700 0.092 0.000 2.576 72 S HA 0.108 4.579 4.470 0.003 0.000 0.276 72 S C 1.444 175.967 174.600 -0.127 0.000 1.339 72 S CA -0.155 58.037 58.200 -0.014 0.000 1.039 72 S CB 0.850 64.040 63.200 -0.017 0.000 0.902 72 S HN 0.558 nan 8.310 nan 0.000 0.516 73 R N 1.644 122.056 120.500 -0.147 0.000 2.080 73 R HA -0.024 4.317 4.340 0.003 0.000 0.222 73 R C 1.732 177.851 176.300 -0.302 0.000 1.107 73 R CA 1.843 57.696 56.100 -0.411 0.000 0.980 73 R CB -0.539 29.692 30.300 -0.115 0.000 0.879 73 R HN 0.801 nan 8.270 nan 0.000 0.439 74 T N -1.678 112.788 114.554 -0.146 0.000 2.985 74 T HA 0.300 4.651 4.350 0.003 0.000 0.254 74 T C 0.348 175.000 174.700 -0.079 0.000 1.021 74 T CA -0.662 61.382 62.100 -0.094 0.000 0.957 74 T CB 0.213 69.062 68.868 -0.032 0.000 1.047 74 T HN -0.040 nan 8.240 nan 0.000 0.511 75 R N 1.046 121.498 120.500 -0.080 0.000 2.459 75 R HA 0.472 4.813 4.340 0.003 0.000 0.281 75 R C -0.344 175.929 176.300 -0.045 0.000 1.050 75 R CA -0.762 55.309 56.100 -0.047 0.000 1.055 75 R CB 0.432 30.705 30.300 -0.044 0.000 1.045 75 R HN 0.329 nan 8.270 nan 0.000 0.495 76 Y N 1.530 121.752 120.300 -0.130 0.000 2.576 76 Y HA 0.460 5.012 4.550 0.002 0.000 0.406 76 Y C -0.136 175.696 175.900 -0.113 0.000 1.381 76 Y CA -0.942 57.070 58.100 -0.147 0.000 1.763 76 Y CB 0.800 39.183 38.460 -0.129 0.000 1.736 76 Y HN 0.576 nan 8.280 nan 0.000 0.634 77 R N 1.033 121.097 120.500 -0.726 0.000 2.579 77 R HA 0.226 4.568 4.340 0.003 0.000 0.260 77 R C -0.613 175.497 176.300 -0.317 0.000 1.103 77 R CA 0.244 55.976 56.100 -0.614 0.000 0.942 77 R CB 0.514 30.614 30.300 -0.333 0.000 1.251 77 R HN 0.979 nan 8.270 nan 0.000 0.450 78 N N 1.661 120.228 118.700 -0.221 0.000 2.961 78 N HA -0.255 4.487 4.740 0.003 0.000 0.223 78 N C 0.560 176.002 175.510 -0.114 0.000 0.866 78 N CA 1.545 54.525 53.050 -0.117 0.000 1.030 78 N CB -0.677 37.757 38.487 -0.088 0.000 1.037 78 N HN 0.524 nan 8.380 nan 0.000 0.608 79 I N 0.649 121.099 120.570 -0.199 0.000 3.132 79 I HA 0.005 4.177 4.170 0.003 0.000 0.255 79 I C 1.180 177.220 176.117 -0.129 0.000 1.118 79 I CA 0.093 61.257 61.300 -0.226 0.000 1.463 79 I CB -0.024 37.715 38.000 -0.434 0.000 1.356 79 I HN 0.177 nan 8.210 nan 0.000 0.463 80 E N 2.809 122.912 120.200 -0.162 0.000 2.374 80 E HA 0.292 4.643 4.350 0.003 0.000 0.260 80 E C -0.587 176.006 176.600 -0.012 0.000 1.101 80 E CA -0.505 55.852 56.400 -0.071 0.000 0.907 80 E CB 1.292 30.933 29.700 -0.098 0.000 1.014 80 E HN -0.000 nan 8.360 nan 0.000 0.427 81 K N 1.950 122.374 120.400 0.040 0.000 2.378 81 K HA 0.441 4.763 4.320 0.003 0.000 0.252 81 K C -1.280 175.358 176.600 0.062 0.000 0.931 81 K CA -0.432 55.892 56.287 0.062 0.000 0.794 81 K CB 1.544 34.088 32.500 0.073 0.000 1.181 81 K HN 0.522 nan 8.250 nan 0.000 0.425 82 I N 1.983 122.591 120.570 0.062 0.000 2.354 82 I HA 0.329 4.501 4.170 0.003 0.000 0.292 82 I C -0.273 175.863 176.117 0.032 0.000 0.989 82 I CA -0.595 60.729 61.300 0.039 0.000 1.188 82 I CB 1.891 39.903 38.000 0.020 0.000 1.342 82 I HN 0.447 nan 8.210 nan 0.000 0.457 83 S N 6.746 122.466 115.700 0.033 0.000 2.568 83 S HA 0.719 5.190 4.470 0.003 0.000 0.293 83 S C -0.590 174.020 174.600 0.017 0.000 1.089 83 S CA -0.751 57.462 58.200 0.022 0.000 0.945 83 S CB 1.470 64.685 63.200 0.024 0.000 1.077 83 S HN 0.499 nan 8.310 nan 0.000 0.485 84 M N 3.141 122.742 119.600 0.000 0.000 2.478 84 M HA 0.460 4.942 4.480 0.003 0.000 0.327 84 M C -0.913 175.375 176.300 -0.020 0.000 1.187 84 M CA -0.620 54.677 55.300 -0.005 0.000 1.022 84 M CB 1.253 33.845 32.600 -0.012 0.000 1.629 84 M HN 0.463 nan 8.290 nan 0.000 0.461 85 L N 1.359 122.570 121.223 -0.020 0.000 2.326 85 L HA 0.213 4.555 4.340 0.003 0.000 0.278 85 L C 1.152 177.988 176.870 -0.056 0.000 1.092 85 L CA 0.038 54.856 54.840 -0.037 0.000 0.810 85 L CB 0.839 42.885 42.059 -0.022 0.000 1.153 85 L HN 0.844 nan 8.230 nan 0.000 0.439 86 E N 1.999 122.150 120.200 -0.082 0.000 2.162 86 E HA 0.081 4.433 4.350 0.003 0.000 0.193 86 E C 0.071 176.614 176.600 -0.095 0.000 0.953 86 E CA 0.514 56.865 56.400 -0.082 0.000 0.849 86 E CB 0.763 30.406 29.700 -0.095 0.000 0.810 86 E HN 0.319 nan 8.360 nan 0.000 0.470 87 K N 0.588 120.922 120.400 -0.110 0.000 2.542 87 K HA 0.404 4.725 4.320 0.003 0.000 0.259 87 K C -1.448 175.038 176.600 -0.189 0.000 0.932 87 K CA -0.549 55.618 56.287 -0.200 0.000 0.820 87 K CB 1.745 34.094 32.500 -0.250 0.000 1.345 87 K HN 0.051 nan 8.250 nan 0.000 0.432 88 I N 2.831 123.209 120.570 -0.319 0.000 2.493 88 I HA 0.404 4.575 4.170 0.003 0.000 0.298 88 I C -1.000 174.903 176.117 -0.356 0.000 0.998 88 I CA -0.987 60.226 61.300 -0.145 0.000 1.137 88 I CB 1.256 39.217 38.000 -0.064 0.000 1.310 88 I HN 0.432 nan 8.210 nan 0.000 0.445 89 Y N 5.665 126.055 120.300 0.151 0.000 2.329 89 Y HA 0.450 5.002 4.550 0.003 0.000 0.328 89 Y C -0.270 175.836 175.900 0.344 0.000 0.992 89 Y CA -0.874 57.355 58.100 0.216 0.000 1.151 89 Y CB 1.213 39.804 38.460 0.218 0.000 1.150 89 Y HN 0.180 nan 8.280 nan 0.000 0.450 90 I N 2.862 123.645 120.570 0.355 0.000 2.428 90 I HA 0.134 4.305 4.170 0.003 0.000 0.296 90 I C 0.606 176.836 176.117 0.188 0.000 0.985 90 I CA -0.716 60.725 61.300 0.235 0.000 1.260 90 I CB 0.911 39.004 38.000 0.154 0.000 1.389 90 I HN 0.670 nan 8.210 nan 0.000 0.484 91 H N 8.226 127.138 119.070 -0.263 0.000 3.046 91 H HA 0.055 4.613 4.556 0.003 0.000 0.303 91 H C -1.517 173.707 175.328 -0.174 0.000 1.002 91 H CA -1.016 54.624 56.048 -0.680 0.000 1.460 91 H CB 1.208 30.430 29.762 -0.900 0.000 1.493 91 H HN 0.315 nan 8.280 nan 0.000 0.559 92 P HA -0.168 nan 4.420 nan 0.000 0.218 92 P C 0.399 177.810 177.300 0.186 0.000 1.146 92 P CA 1.376 64.521 63.100 0.075 0.000 0.813 92 P CB 0.232 31.945 31.700 0.021 0.000 0.778 93 R N -1.489 119.232 120.500 0.368 0.000 2.609 93 R HA 0.128 4.470 4.340 0.003 0.000 0.326 93 R C 0.230 176.594 176.300 0.106 0.000 1.090 93 R CA -0.719 55.493 56.100 0.188 0.000 1.072 93 R CB -0.444 29.935 30.300 0.131 0.000 1.330 93 R HN 0.152 nan 8.270 nan 0.000 0.572 94 Y N 2.000 122.325 120.300 0.042 0.000 2.650 94 Y HA 0.000 4.552 4.550 0.002 0.000 0.331 94 Y C -0.033 175.874 175.900 0.012 0.000 1.165 94 Y CA -0.765 57.343 58.100 0.012 0.000 1.473 94 Y CB 0.183 38.708 38.460 0.108 0.000 1.224 94 Y HN -0.078 nan 8.280 nan 0.000 0.533 95 N N 8.539 127.123 118.700 -0.195 0.000 3.105 95 N HA 0.043 4.785 4.740 0.003 0.000 0.256 95 N C -0.348 174.818 175.510 -0.573 0.000 1.174 95 N CA -0.594 52.190 53.050 -0.443 0.000 1.030 95 N CB -0.245 38.080 38.487 -0.270 0.000 1.305 95 N HN 0.798 nan 8.380 nan 0.000 0.509 96 W N 3.151 123.965 121.300 -0.811 0.000 2.423 96 W HA 0.175 4.837 4.660 0.003 0.000 0.447 96 W C 0.880 177.212 176.519 -0.311 0.000 0.711 96 W CA -0.602 56.398 57.345 -0.575 0.000 2.283 96 W CB -0.915 28.184 29.460 -0.600 0.000 0.914 96 W HN 0.502 nan 8.180 nan 0.000 0.641 97 E N 3.207 123.188 120.200 -0.366 0.000 2.351 97 E HA -0.378 3.974 4.350 0.003 0.000 0.249 97 E C 1.150 177.574 176.600 -0.294 0.000 1.062 97 E CA 3.245 59.476 56.400 -0.282 0.000 1.066 97 E CB -0.311 29.239 29.700 -0.251 0.000 0.955 97 E HN 0.427 nan 8.360 nan 0.000 0.504 98 N N -0.556 117.967 118.700 -0.296 0.000 2.241 98 N HA 0.058 4.800 4.740 0.003 0.000 0.238 98 N C 0.044 175.337 175.510 -0.362 0.000 1.244 98 N CA 0.114 52.934 53.050 -0.384 0.000 0.880 98 N CB 0.678 38.993 38.487 -0.287 0.000 1.179 98 N HN 0.302 nan 8.380 nan 0.000 0.513 99 L N 0.578 121.666 121.223 -0.226 0.000 3.865 99 L HA -0.211 4.130 4.340 0.003 0.000 0.408 99 L C -0.675 176.258 176.870 0.105 0.000 1.209 99 L CA 0.266 55.096 54.840 -0.017 0.000 0.940 99 L CB -1.875 40.140 42.059 -0.073 0.000 1.971 99 L HN 0.400 nan 8.230 nan 0.000 0.899 100 D N 1.108 121.521 120.400 0.022 0.000 2.424 100 D HA 0.293 4.935 4.640 0.003 0.000 0.244 100 D C 0.886 177.219 176.300 0.054 0.000 1.134 100 D CA 0.486 54.507 54.000 0.034 0.000 0.881 100 D CB 0.387 41.164 40.800 -0.038 0.000 1.191 100 D HN 0.279 nan 8.370 nan 0.000 0.445 101 R N 1.621 122.122 120.500 0.003 0.000 3.423 101 R HA -0.200 4.142 4.340 0.003 0.000 0.271 101 R C -0.780 175.508 176.300 -0.019 0.000 1.093 101 R CA 0.459 56.481 56.100 -0.130 0.000 0.730 101 R CB -1.756 28.276 30.300 -0.446 0.000 1.190 101 R HN 0.484 nan 8.270 nan 0.000 0.437 102 D N 1.436 121.895 120.400 0.099 0.000 2.441 102 D HA 0.326 4.968 4.640 0.003 0.000 0.243 102 D C -0.053 176.251 176.300 0.006 0.000 1.257 102 D CA 0.406 54.452 54.000 0.076 0.000 1.027 102 D CB 0.093 41.041 40.800 0.246 0.000 1.084 102 D HN 0.388 nan 8.370 nan 0.000 0.514 103 I N 1.155 121.666 120.570 -0.099 0.000 2.842 103 I HA 0.632 4.804 4.170 0.003 0.000 0.297 103 I C -2.015 174.131 176.117 0.048 0.000 1.380 103 I CA -0.560 60.753 61.300 0.022 0.000 1.018 103 I CB 1.739 39.801 38.000 0.103 0.000 1.311 103 I HN 0.304 nan 8.210 nan 0.000 0.439 104 A N 6.908 129.857 122.820 0.216 0.000 2.547 104 A HA 0.763 5.084 4.320 0.003 0.000 0.297 104 A C -2.136 175.692 177.584 0.406 0.000 1.056 104 A CA -0.483 51.757 52.037 0.338 0.000 0.688 104 A CB 1.607 20.703 19.000 0.160 0.000 1.282 104 A HN 0.617 nan 8.150 nan 0.000 0.400 105 L N 1.775 123.301 121.223 0.504 0.000 2.325 105 L HA 0.690 5.032 4.340 0.003 0.000 0.278 105 L C -0.302 176.879 176.870 0.518 0.000 1.023 105 L CA -0.307 54.792 54.840 0.433 0.000 0.811 105 L CB 1.839 44.031 42.059 0.221 0.000 1.249 105 L HN 0.741 nan 8.230 nan 0.000 0.431 106 M N 3.175 123.062 119.600 0.479 0.000 2.197 106 M HA 0.346 4.827 4.480 0.003 0.000 0.301 106 M C -0.879 175.496 176.300 0.126 0.000 0.987 106 M CA -0.772 54.710 55.300 0.303 0.000 0.921 106 M CB 2.240 34.946 32.600 0.177 0.000 1.569 106 M HN 0.247 nan 8.290 nan 0.000 0.431 107 K N 3.195 123.507 120.400 -0.147 0.000 2.248 107 K HA 0.505 4.827 4.320 0.003 0.000 0.281 107 K C -1.284 175.092 176.600 -0.373 0.000 1.054 107 K CA -0.375 55.464 56.287 -0.746 0.000 0.903 107 K CB 0.649 32.714 32.500 -0.725 0.000 1.077 107 K HN 0.498 nan 8.250 nan 0.000 0.474 108 L N 4.503 125.505 121.223 -0.369 0.000 2.417 108 L HA 0.241 4.582 4.340 0.003 0.000 0.268 108 L C 1.394 178.164 176.870 -0.166 0.000 1.158 108 L CA 0.458 55.187 54.840 -0.186 0.000 0.819 108 L CB 0.891 42.874 42.059 -0.127 0.000 1.112 108 L HN 0.780 nan 8.230 nan 0.000 0.458 109 K N 0.959 121.300 120.400 -0.099 0.000 2.097 109 K HA -0.049 4.273 4.320 0.003 0.000 0.205 109 K C 0.227 176.784 176.600 -0.071 0.000 1.050 109 K CA 1.293 57.534 56.287 -0.077 0.000 0.938 109 K CB 0.185 32.655 32.500 -0.050 0.000 0.718 109 K HN 0.404 nan 8.250 nan 0.000 0.442 110 K N 0.432 120.793 120.400 -0.066 0.000 2.464 110 K HA 0.287 4.608 4.320 0.003 0.000 0.253 110 K C -2.852 173.710 176.600 -0.062 0.000 0.933 110 K CA -2.275 53.978 56.287 -0.056 0.000 0.801 110 K CB 2.278 34.755 32.500 -0.038 0.000 1.271 110 K HN -0.300 nan 8.250 nan 0.000 0.430 111 P HA -0.020 nan 4.420 nan 0.000 0.265 111 P C -0.865 176.386 177.300 -0.081 0.000 1.193 111 P CA -0.302 62.749 63.100 -0.082 0.000 0.765 111 P CB 0.596 32.241 31.700 -0.092 0.000 0.823 112 V N 3.142 123.012 119.914 -0.074 0.000 2.607 112 V HA 0.420 4.541 4.120 0.003 0.000 0.289 112 V C 0.524 176.528 176.094 -0.151 0.000 1.053 112 V CA -0.391 61.885 62.300 -0.041 0.000 0.996 112 V CB 1.121 32.985 31.823 0.069 0.000 0.995 112 V HN 0.631 nan 8.190 nan 0.000 0.476 113 A N 5.339 128.115 122.820 -0.074 0.000 2.309 113 A HA 0.650 4.972 4.320 0.003 0.000 0.290 113 A C -0.347 177.278 177.584 0.067 0.000 1.206 113 A CA -0.351 51.625 52.037 -0.100 0.000 0.850 113 A CB -0.161 18.823 19.000 -0.028 0.000 1.118 113 A HN 0.534 nan 8.150 nan 0.000 0.523 114 F N 1.802 121.784 119.950 0.055 0.000 2.485 114 F HA 0.451 4.980 4.527 0.003 0.000 0.327 114 F C 1.408 177.253 175.800 0.075 0.000 1.203 114 F CA 0.343 58.389 58.000 0.078 0.000 1.295 114 F CB 0.614 39.671 39.000 0.095 0.000 1.191 114 F HN 0.799 nan 8.300 nan 0.000 0.588 115 S N -0.789 115.082 115.700 0.286 0.000 2.815 115 S HA 0.301 4.772 4.470 0.003 0.000 0.296 115 S C 0.008 174.587 174.600 -0.034 0.000 1.224 115 S CA -0.682 57.586 58.200 0.114 0.000 0.938 115 S CB 0.994 64.269 63.200 0.125 0.000 1.285 115 S HN 0.319 nan 8.310 nan 0.000 0.549 116 D N 0.093 120.330 120.400 -0.271 0.000 2.269 116 D HA 0.114 4.756 4.640 0.003 0.000 0.208 116 D C 0.752 176.673 176.300 -0.632 0.000 0.963 116 D CA 1.393 55.065 54.000 -0.545 0.000 0.864 116 D CB -0.262 40.027 40.800 -0.852 0.000 0.936 116 D HN 0.607 nan 8.370 nan 0.000 0.505 117 Y N -0.682 119.604 120.300 -0.022 0.000 2.481 117 Y HA 0.381 4.933 4.550 0.003 0.000 0.247 117 Y C 0.591 176.482 175.900 -0.016 0.000 1.151 117 Y CA -0.252 57.821 58.100 -0.045 0.000 1.238 117 Y CB 0.859 39.300 38.460 -0.032 0.000 1.179 117 Y HN -0.225 nan 8.280 nan 0.000 0.524 118 I N 0.565 121.213 120.570 0.129 0.000 2.468 118 I HA 0.340 4.512 4.170 0.003 0.000 0.284 118 I C -1.258 174.924 176.117 0.108 0.000 1.038 118 I CA -0.495 60.898 61.300 0.155 0.000 1.083 118 I CB 1.425 39.571 38.000 0.244 0.000 1.223 118 I HN 0.065 nan 8.210 nan 0.000 0.443 119 H N 7.089 126.083 119.070 -0.125 0.000 3.038 119 H HA 0.477 5.035 4.556 0.003 0.000 0.362 119 H C -2.940 172.323 175.328 -0.109 0.000 1.167 119 H CA -1.135 54.710 56.048 -0.339 0.000 1.197 119 H CB 3.290 32.929 29.762 -0.205 0.000 1.840 119 H HN 0.199 nan 8.280 nan 0.000 0.540 120 P HA 0.157 nan 4.420 nan 0.000 0.282 120 P C -0.648 176.667 177.300 0.025 0.000 1.249 120 P CA -0.376 62.647 63.100 -0.128 0.000 0.806 120 P CB 2.132 33.696 31.700 -0.227 0.000 0.984 121 V N 2.776 122.636 119.914 -0.089 0.000 3.170 121 V HA 0.254 4.375 4.120 0.003 0.000 0.309 121 V C -0.046 175.861 176.094 -0.313 0.000 1.071 121 V CA -0.306 61.666 62.300 -0.546 0.000 1.063 121 V CB 1.251 32.394 31.823 -1.134 0.000 1.123 121 V HN 0.703 nan 8.190 nan 0.000 0.464 122 C N 4.384 123.456 119.300 -0.379 0.000 2.364 122 C HA 0.574 5.036 4.460 0.003 0.000 0.356 122 C C -0.159 174.805 174.990 -0.044 0.000 1.201 122 C CA -0.835 58.025 59.018 -0.262 0.000 2.227 122 C CB 0.678 28.051 27.740 -0.613 0.000 2.387 122 C HN 0.642 nan 8.230 nan 0.000 0.546 123 L N 4.863 126.145 121.223 0.099 0.000 2.325 123 L HA 0.518 4.859 4.340 0.003 0.000 0.279 123 L C -1.661 175.413 176.870 0.339 0.000 1.054 123 L CA -1.641 53.314 54.840 0.192 0.000 0.804 123 L CB 0.688 42.826 42.059 0.132 0.000 1.200 123 L HN 0.507 nan 8.230 nan 0.000 0.436 124 P HA 0.184 nan 4.420 nan 0.000 0.272 124 P C -1.413 175.955 177.300 0.112 0.000 1.230 124 P CA -0.383 62.787 63.100 0.116 0.000 0.788 124 P CB 0.959 32.681 31.700 0.037 0.000 0.949 125 D N -0.025 120.314 120.400 -0.102 0.000 2.414 125 D HA 0.217 4.859 4.640 0.003 0.000 0.241 125 D C 1.193 177.227 176.300 -0.443 0.000 1.008 125 D CA -1.032 52.929 54.000 -0.065 0.000 1.001 125 D CB 0.911 41.686 40.800 -0.041 0.000 1.277 125 D HN 0.294 nan 8.370 nan 0.000 0.538 126 R N -0.044 120.210 120.500 -0.411 0.000 2.103 126 R HA -0.234 4.107 4.340 0.003 0.000 0.242 126 R C 1.171 177.187 176.300 -0.474 0.000 1.142 126 R CA 1.958 57.651 56.100 -0.679 0.000 0.960 126 R CB -0.118 30.094 30.300 -0.147 0.000 0.858 126 R HN 0.435 nan 8.270 nan 0.000 0.439 127 E N 0.197 120.224 120.200 -0.288 0.000 2.051 127 E HA -0.052 4.299 4.350 0.003 0.000 0.192 127 E C 0.367 176.804 176.600 -0.272 0.000 0.991 127 E CA 1.406 57.671 56.400 -0.226 0.000 0.799 127 E CB -0.351 29.257 29.700 -0.152 0.000 0.748 127 E HN 0.202 nan 8.360 nan 0.000 0.449 128 T N 2.390 116.738 114.554 -0.344 0.000 2.793 128 T HA 0.085 4.437 4.350 0.003 0.000 0.289 128 T C 0.377 174.855 174.700 -0.370 0.000 0.956 128 T CA 0.130 61.982 62.100 -0.413 0.000 1.177 128 T CB 0.386 68.831 68.868 -0.705 0.000 0.897 128 T HN 0.069 nan 8.240 nan 0.000 0.533 129 L N 1.985 123.166 121.223 -0.070 0.000 2.794 129 L HA -0.122 4.219 4.340 0.003 0.000 0.442 129 L C 0.581 177.389 176.870 -0.104 0.000 0.710 129 L CA 0.689 55.562 54.840 0.054 0.000 2.990 129 L CB -1.687 40.377 42.059 0.008 0.000 0.803 129 L HN 0.550 nan 8.230 nan 0.000 0.711 130 L N 2.600 123.682 121.223 -0.234 0.000 2.376 130 L HA 0.314 4.655 4.340 0.003 0.000 0.250 130 L C 0.554 177.193 176.870 -0.385 0.000 1.335 130 L CA 1.152 55.793 54.840 -0.332 0.000 1.214 130 L CB -0.514 41.340 42.059 -0.342 0.000 1.395 130 L HN 0.260 nan 8.230 nan 0.000 0.424 131 Q N 1.647 121.142 119.800 -0.508 0.000 2.389 131 Q HA 0.659 5.000 4.340 0.003 0.000 0.277 131 Q C -0.386 175.363 176.000 -0.418 0.000 1.082 131 Q CA -1.006 54.452 55.803 -0.575 0.000 0.810 131 Q CB 1.898 30.062 28.738 -0.957 0.000 1.374 131 Q HN 0.479 nan 8.270 nan 0.000 0.422 132 A N 0.623 123.284 122.820 -0.265 0.000 2.546 132 A HA 0.430 4.752 4.320 0.003 0.000 0.243 132 A C 1.168 178.727 177.584 -0.043 0.000 1.063 132 A CA 1.350 53.303 52.037 -0.138 0.000 0.757 132 A CB -0.675 18.259 19.000 -0.111 0.000 0.991 132 A HN 1.059 nan 8.150 nan 0.000 0.503 133 G N 1.110 109.932 108.800 0.037 0.000 2.349 133 G HA2 -0.212 3.749 3.960 0.003 0.000 0.213 133 G HA3 -0.212 3.749 3.960 0.003 0.000 0.213 133 G C 0.096 175.133 174.900 0.229 0.000 1.044 133 G CA 0.109 45.288 45.100 0.131 0.000 0.633 133 G HN 0.761 nan 8.290 nan 0.000 0.506 134 Y N 2.837 123.110 120.300 -0.046 0.000 2.544 134 Y HA 0.478 5.030 4.550 0.003 0.000 0.330 134 Y C 1.280 177.166 175.900 -0.022 0.000 1.136 134 Y CA -0.227 57.846 58.100 -0.044 0.000 1.417 134 Y CB 0.457 38.874 38.460 -0.070 0.000 1.229 134 Y HN 0.190 nan 8.280 nan 0.000 0.532 135 K N 1.873 122.317 120.400 0.073 0.000 2.118 135 K HA 0.661 4.982 4.320 0.003 0.000 0.264 135 K C 0.386 176.988 176.600 0.003 0.000 1.000 135 K CA -0.471 55.841 56.287 0.042 0.000 0.929 135 K CB 1.204 33.713 32.500 0.015 0.000 1.021 135 K HN 0.854 nan 8.250 nan 0.000 0.463 136 G N 0.751 109.505 108.800 -0.078 0.000 2.730 136 G HA2 0.520 4.482 3.960 0.003 0.000 0.289 136 G HA3 0.520 4.482 3.960 0.003 0.000 0.289 136 G C -1.527 173.051 174.900 -0.538 0.000 1.341 136 G CA -0.671 44.133 45.100 -0.495 0.000 0.932 136 G HN 0.508 nan 8.290 nan 0.000 0.481 137 R N -0.241 119.897 120.500 -0.603 0.000 2.534 137 R HA 0.653 4.994 4.340 0.003 0.000 0.301 137 R C -1.428 174.699 176.300 -0.289 0.000 0.961 137 R CA -0.427 55.502 56.100 -0.286 0.000 0.871 137 R CB 2.029 32.298 30.300 -0.051 0.000 1.170 137 R HN 0.337 nan 8.270 nan 0.000 0.446 138 V N 2.774 122.630 119.914 -0.098 0.000 2.628 138 V HA 0.585 4.706 4.120 0.003 0.000 0.306 138 V C -0.288 175.815 176.094 0.016 0.000 1.045 138 V CA -0.677 61.651 62.300 0.048 0.000 0.905 138 V CB 1.976 33.925 31.823 0.210 0.000 0.997 138 V HN 1.007 nan 8.190 nan 0.000 0.436 139 T N 0.006 114.566 114.554 0.009 0.000 2.916 139 T HA 0.931 5.283 4.350 0.003 0.000 0.305 139 T C -0.300 174.312 174.700 -0.148 0.000 1.119 139 T CA -0.297 61.741 62.100 -0.103 0.000 1.008 139 T CB 2.030 70.792 68.868 -0.175 0.000 1.129 139 T HN 1.498 nan 8.240 nan 0.000 0.480 140 G N 0.006 108.638 108.800 -0.280 0.000 2.368 140 G HA2 0.417 4.378 3.960 0.003 0.000 0.293 140 G HA3 0.417 4.378 3.960 0.003 0.000 0.293 140 G C -1.012 173.708 174.900 -0.299 0.000 1.467 140 G CA -0.848 44.081 45.100 -0.285 0.000 0.804 140 G HN 0.665 nan 8.290 nan 0.000 0.535 141 W N 1.023 122.348 121.300 0.042 0.000 3.239 141 W HA 0.326 4.987 4.660 0.002 0.000 0.348 141 W C 1.295 177.838 176.519 0.040 0.000 1.183 141 W CA -0.065 57.296 57.345 0.026 0.000 1.819 141 W CB 0.499 29.974 29.460 0.025 0.000 1.091 141 W HN 0.829 nan 8.180 nan 0.000 0.629 142 G N 1.726 110.655 108.800 0.215 0.000 2.661 142 G HA2 -0.090 3.871 3.960 0.003 0.000 0.272 142 G HA3 -0.090 3.871 3.960 0.003 0.000 0.272 142 G C 0.478 175.452 174.900 0.124 0.000 1.296 142 G CA -0.357 44.839 45.100 0.161 0.000 0.998 142 G HN -0.056 nan 8.290 nan 0.000 0.553 143 N N -0.993 117.768 118.700 0.101 0.000 2.381 143 N HA 0.033 4.774 4.740 0.003 0.000 0.241 143 N C 1.285 176.837 175.510 0.070 0.000 1.279 143 N CA -0.122 52.976 53.050 0.080 0.000 0.896 143 N CB 1.048 39.577 38.487 0.070 0.000 1.118 143 N HN 0.331 nan 8.380 nan 0.000 0.438 144 L N -0.460 120.799 121.223 0.060 0.000 2.556 144 L HA 0.145 4.487 4.340 0.003 0.000 0.226 144 L C 0.489 177.387 176.870 0.046 0.000 1.089 144 L CA 0.459 55.330 54.840 0.051 0.000 0.864 144 L CB -0.065 42.021 42.059 0.046 0.000 1.067 144 L HN 0.516 nan 8.230 nan 0.000 0.477 145 K N -0.867 119.560 120.400 0.045 0.000 2.502 145 K HA 0.272 4.593 4.320 0.003 0.000 0.257 145 K C 0.103 176.728 176.600 0.041 0.000 0.938 145 K CA -0.693 55.618 56.287 0.040 0.000 0.819 145 K CB 2.339 34.859 32.500 0.034 0.000 1.333 145 K HN -0.195 nan 8.250 nan 0.000 0.434 146 E N 1.019 121.242 120.200 0.039 0.000 2.035 146 E HA -0.203 4.149 4.350 0.003 0.000 0.204 146 E C 0.061 176.684 176.600 0.037 0.000 1.025 146 E CA 2.004 58.428 56.400 0.039 0.000 0.835 146 E CB 0.202 29.923 29.700 0.035 0.000 0.764 146 E HN 0.624 nan 8.360 nan 0.000 0.457 151 Q N -0.269 119.562 119.800 0.051 0.000 2.166 151 Q HA 0.543 4.885 4.340 0.003 0.000 0.226 151 Q C -2.084 173.959 176.000 0.071 0.000 0.989 151 Q CA -1.541 54.303 55.803 0.069 0.000 0.966 151 Q CB 1.988 30.773 28.738 0.077 0.000 1.173 151 Q HN 0.458 nan 8.270 nan 0.000 0.509 152 P HA 0.067 nan 4.420 nan 0.000 0.282 152 P C -0.204 177.153 177.300 0.096 0.000 1.259 152 P CA -0.110 63.043 63.100 0.089 0.000 0.826 152 P CB 1.663 33.423 31.700 0.100 0.000 1.064 153 S N 0.708 116.447 115.700 0.065 0.000 2.441 153 S HA 0.104 4.576 4.470 0.003 0.000 0.224 153 S C 0.759 175.388 174.600 0.047 0.000 1.043 153 S CA 0.279 58.507 58.200 0.048 0.000 0.948 153 S CB -0.047 63.171 63.200 0.030 0.000 0.810 153 S HN 0.315 nan 8.310 nan 0.000 0.504 154 V N 1.482 121.411 119.914 0.024 0.000 3.046 154 V HA 0.518 4.640 4.120 0.003 0.000 0.316 154 V C -0.521 175.534 176.094 -0.066 0.000 1.104 154 V CA -1.138 61.102 62.300 -0.100 0.000 1.006 154 V CB 1.821 33.513 31.823 -0.219 0.000 1.058 154 V HN 0.475 nan 8.190 nan 0.000 0.440 155 L N 3.593 124.673 121.223 -0.238 0.000 2.578 155 L HA 0.146 4.487 4.340 0.003 0.000 0.279 155 L C 0.123 176.808 176.870 -0.308 0.000 1.227 155 L CA 0.976 55.512 54.840 -0.507 0.000 0.900 155 L CB 0.208 41.941 42.059 -0.544 0.000 1.144 155 L HN 0.614 nan 8.230 nan 0.000 0.496 156 Q N 3.885 123.503 119.800 -0.304 0.000 2.204 156 Q HA 0.700 5.042 4.340 0.003 0.000 0.254 156 Q C -1.113 174.799 176.000 -0.147 0.000 0.981 156 Q CA -0.564 55.149 55.803 -0.150 0.000 0.897 156 Q CB 2.304 30.996 28.738 -0.077 0.000 1.273 156 Q HN 0.585 nan 8.270 nan 0.000 0.464 157 V N 0.238 120.107 119.914 -0.075 0.000 3.000 157 V HA 0.689 4.810 4.120 0.003 0.000 0.300 157 V C -1.638 174.452 176.094 -0.006 0.000 1.251 157 V CA -0.579 61.688 62.300 -0.055 0.000 0.972 157 V CB 2.280 34.058 31.823 -0.076 0.000 1.065 157 V HN 0.556 nan 8.190 nan 0.000 0.431 158 V N 3.400 123.323 119.914 0.015 0.000 3.078 158 V HA 0.658 4.780 4.120 0.003 0.000 0.311 158 V C -0.563 175.556 176.094 0.041 0.000 1.138 158 V CA -1.032 61.299 62.300 0.052 0.000 1.007 158 V CB 2.190 34.066 31.823 0.090 0.000 1.045 158 V HN 0.926 nan 8.190 nan 0.000 0.432 159 N N 1.726 120.468 118.700 0.070 0.000 2.417 159 N HA 0.783 5.525 4.740 0.003 0.000 0.274 159 N C -1.441 174.097 175.510 0.047 0.000 0.987 159 N CA -0.559 52.516 53.050 0.042 0.000 0.912 159 N CB 1.855 40.384 38.487 0.070 0.000 1.177 159 N HN 0.556 nan 8.380 nan 0.000 0.490 160 L N 2.726 123.935 121.223 -0.023 0.000 2.370 160 L HA 0.667 5.008 4.340 0.003 0.000 0.266 160 L C -2.383 174.422 176.870 -0.107 0.000 1.002 160 L CA -2.088 52.659 54.840 -0.156 0.000 0.818 160 L CB 2.537 44.581 42.059 -0.024 0.000 1.325 160 L HN 0.309 nan 8.230 nan 0.000 0.418 161 P HA 0.289 nan 4.420 nan 0.000 0.288 161 P C -0.614 176.666 177.300 -0.034 0.000 1.267 161 P CA -0.361 62.684 63.100 -0.091 0.000 0.815 161 P CB 1.407 33.040 31.700 -0.113 0.000 0.989 162 I N 2.090 122.670 120.570 0.016 0.000 2.588 162 I HA 0.086 4.258 4.170 0.003 0.000 0.283 162 I C 0.547 176.603 176.117 -0.101 0.000 1.119 162 I CA -0.211 61.057 61.300 -0.054 0.000 1.419 162 I CB 0.778 38.700 38.000 -0.131 0.000 1.394 162 I HN 0.057 nan 8.210 nan 0.000 0.562 163 V N 5.312 125.130 119.914 -0.160 0.000 2.732 163 V HA 0.205 4.326 4.120 0.003 0.000 0.310 163 V C -0.198 175.777 176.094 -0.199 0.000 1.053 163 V CA -0.955 61.209 62.300 -0.227 0.000 0.957 163 V CB 1.718 33.260 31.823 -0.469 0.000 1.018 163 V HN 0.632 nan 8.190 nan 0.000 0.452 164 E N 1.669 121.768 120.200 -0.168 0.000 2.452 164 E HA 0.070 4.422 4.350 0.003 0.000 0.261 164 E C 1.054 177.585 176.600 -0.115 0.000 0.987 164 E CA 0.138 56.467 56.400 -0.119 0.000 0.926 164 E CB 0.294 29.944 29.700 -0.084 0.000 0.934 164 E HN 0.531 nan 8.360 nan 0.000 0.452 165 R N 4.236 124.698 120.500 -0.065 0.000 2.096 165 R HA -0.159 4.183 4.340 0.003 0.000 0.240 165 R C -0.851 175.445 176.300 -0.007 0.000 1.139 165 R CA 1.716 57.804 56.100 -0.020 0.000 0.952 165 R CB -0.929 29.380 30.300 0.015 0.000 0.854 165 R HN 0.461 nan 8.270 nan 0.000 0.436 166 P HA -0.156 nan 4.420 nan 0.000 0.215 166 P C 1.285 178.589 177.300 0.007 0.000 1.157 166 P CA 1.324 64.428 63.100 0.008 0.000 0.874 166 P CB 0.013 31.714 31.700 0.002 0.000 0.790 167 V N -0.739 119.153 119.914 -0.037 0.000 2.392 167 V HA -0.293 3.829 4.120 0.003 0.000 0.249 167 V C 2.517 178.578 176.094 -0.055 0.000 1.059 167 V CA 1.943 64.214 62.300 -0.049 0.000 1.051 167 V CB -1.593 30.148 31.823 -0.137 0.000 0.658 167 V HN 0.222 nan 8.190 nan 0.000 0.455 168 c N -0.171 118.360 118.600 -0.115 0.000 2.432 168 c HA -0.160 4.412 4.570 0.003 0.000 0.277 168 c C 2.767 176.992 174.090 0.224 0.000 1.249 168 c CA 0.987 57.304 56.329 -0.021 0.000 1.725 168 c CB -0.967 41.512 42.510 -0.051 0.000 2.028 168 c HN 0.531 nan 8.230 nan 0.000 0.477 169 K N 0.616 121.114 120.400 0.163 0.000 2.063 169 K HA -0.148 4.174 4.320 0.003 0.000 0.208 169 K C 1.132 177.819 176.600 0.144 0.000 1.048 169 K CA 1.521 57.904 56.287 0.160 0.000 0.928 169 K CB -0.276 32.285 32.500 0.103 0.000 0.713 169 K HN 0.457 nan 8.250 nan 0.000 0.442 170 D N -0.130 120.344 120.400 0.123 0.000 2.352 170 D HA -0.039 4.602 4.640 0.003 0.000 0.232 170 D C 1.108 177.498 176.300 0.151 0.000 1.055 170 D CA 0.589 54.658 54.000 0.115 0.000 0.891 170 D CB 0.247 41.101 40.800 0.090 0.000 0.897 170 D HN 0.189 nan 8.370 nan 0.000 0.529 171 S N -1.985 113.843 115.700 0.213 0.000 2.539 171 S HA 0.151 4.622 4.470 0.003 0.000 0.221 171 S C 0.748 175.485 174.600 0.228 0.000 0.987 171 S CA -0.390 57.959 58.200 0.249 0.000 0.929 171 S CB 0.975 64.417 63.200 0.404 0.000 0.832 171 S HN 0.038 nan 8.310 nan 0.000 0.492 172 T N 0.257 114.934 114.554 0.204 0.000 2.843 172 T HA 0.466 4.818 4.350 0.003 0.000 0.302 172 T C -0.252 174.506 174.700 0.098 0.000 1.232 172 T CA -0.745 61.457 62.100 0.169 0.000 1.009 172 T CB 1.602 70.612 68.868 0.237 0.000 1.254 172 T HN 0.079 nan 8.240 nan 0.000 0.504 173 R N 0.983 121.515 120.500 0.053 0.000 2.290 173 R HA 0.256 4.598 4.340 0.003 0.000 0.197 173 R C 0.415 176.697 176.300 -0.030 0.000 0.913 173 R CA -0.073 56.033 56.100 0.010 0.000 1.040 173 R CB 0.186 30.481 30.300 -0.007 0.000 0.992 173 R HN 0.459 nan 8.270 nan 0.000 0.500 174 I N 2.323 122.862 120.570 -0.051 0.000 2.533 174 I HA 0.029 4.201 4.170 0.003 0.000 0.284 174 I C 0.869 176.937 176.117 -0.082 0.000 1.109 174 I CA -0.174 61.036 61.300 -0.150 0.000 1.412 174 I CB 0.511 38.297 38.000 -0.356 0.000 1.396 174 I HN -0.047 nan 8.210 nan 0.000 0.543 175 R N 6.444 126.886 120.500 -0.097 0.000 2.399 175 R HA 0.140 4.482 4.340 0.003 0.000 0.324 175 R C -0.487 175.803 176.300 -0.016 0.000 1.030 175 R CA -0.469 55.603 56.100 -0.046 0.000 0.984 175 R CB 0.203 30.467 30.300 -0.060 0.000 0.961 175 R HN 0.351 nan 8.270 nan 0.000 0.433 176 I N 4.705 125.302 120.570 0.044 0.000 2.441 176 I HA 0.051 4.223 4.170 0.003 0.000 0.287 176 I C 1.172 177.348 176.117 0.097 0.000 1.049 176 I CA 0.210 61.575 61.300 0.108 0.000 1.381 176 I CB 0.842 38.952 38.000 0.183 0.000 1.409 176 I HN 0.709 nan 8.210 nan 0.000 0.523 177 T N 1.062 115.684 114.554 0.113 0.000 2.922 177 T HA 0.354 4.706 4.350 0.003 0.000 0.281 177 T C 0.703 175.471 174.700 0.113 0.000 1.005 177 T CA -0.617 61.533 62.100 0.083 0.000 0.982 177 T CB 1.631 70.528 68.868 0.049 0.000 1.158 177 T HN 0.429 nan 8.240 nan 0.000 0.566 178 D N 0.154 120.598 120.400 0.074 0.000 2.264 178 D HA -0.014 4.627 4.640 0.003 0.000 0.208 178 D C 1.263 177.619 176.300 0.093 0.000 0.966 178 D CA 1.002 55.045 54.000 0.072 0.000 0.864 178 D CB -0.386 40.423 40.800 0.015 0.000 0.933 178 D HN 0.649 nan 8.370 nan 0.000 0.499 179 N N -0.726 118.029 118.700 0.091 0.000 2.421 179 N HA 0.109 4.850 4.740 0.003 0.000 0.201 179 N C 0.132 175.793 175.510 0.251 0.000 1.198 179 N CA 0.173 53.299 53.050 0.127 0.000 0.838 179 N CB 0.281 38.796 38.487 0.047 0.000 1.011 179 N HN 0.127 nan 8.380 nan 0.000 0.463 180 M N 0.228 119.999 119.600 0.284 0.000 2.691 180 M HA 0.534 5.015 4.480 0.003 0.000 0.293 180 M C -1.446 175.070 176.300 0.359 0.000 1.259 180 M CA -1.138 54.330 55.300 0.279 0.000 0.827 180 M CB 2.222 35.003 32.600 0.302 0.000 1.753 180 M HN -0.046 nan 8.290 nan 0.000 0.465 181 F N -0.254 119.764 119.950 0.114 0.000 2.688 181 F HA 0.720 5.248 4.527 0.003 0.000 0.308 181 F C -1.274 174.384 175.800 -0.236 0.000 1.117 181 F CA -1.644 56.321 58.000 -0.059 0.000 0.976 181 F CB 0.365 39.277 39.000 -0.146 0.000 1.291 181 F HN 0.859 nan 8.300 nan 0.000 0.439 182 c N 2.233 120.667 118.600 -0.276 0.000 2.486 182 c HA 1.052 5.624 4.570 0.003 0.000 0.348 182 c C -0.324 173.606 174.090 -0.267 0.000 1.203 182 c CA 0.077 56.006 56.329 -0.667 0.000 1.911 182 c CB 0.793 42.506 42.510 -1.328 0.000 2.340 182 c HN 1.828 nan 8.230 nan 0.000 0.511 183 A N 1.028 123.740 122.820 -0.180 0.000 2.517 183 A HA 0.693 5.014 4.320 0.003 0.000 0.297 183 A C -1.453 176.184 177.584 0.088 0.000 1.050 183 A CA -0.484 51.525 52.037 -0.047 0.000 0.694 183 A CB 0.512 19.471 19.000 -0.068 0.000 1.277 183 A HN 0.912 nan 8.150 nan 0.000 0.400 184 Y N 1.416 121.824 120.300 0.180 0.000 2.336 184 Y HA 0.230 4.781 4.550 0.002 0.000 0.331 184 Y C 1.579 177.580 175.900 0.169 0.000 1.211 184 Y CA 0.049 58.239 58.100 0.151 0.000 1.346 184 Y CB 1.231 39.743 38.460 0.086 0.000 1.271 184 Y HN 0.742 nan 8.280 nan 0.000 0.538 185 K N 1.426 122.038 120.400 0.354 0.000 2.365 185 K HA -0.017 4.305 4.320 0.003 0.000 0.197 185 K C 0.225 176.912 176.600 0.144 0.000 1.042 185 K CA 0.235 56.677 56.287 0.259 0.000 0.987 185 K CB -0.059 32.581 32.500 0.232 0.000 0.779 185 K HN 0.608 nan 8.250 nan 0.000 0.484 186 K N 1.006 121.209 120.400 -0.329 0.000 2.622 186 K HA -0.281 4.041 4.320 0.003 0.000 0.263 186 K C 0.294 176.701 176.600 -0.322 0.000 1.317 186 K CA 1.526 57.535 56.287 -0.464 0.000 1.036 186 K CB -0.072 31.856 32.500 -0.954 0.000 0.858 186 K HN 0.395 nan 8.250 nan 0.000 0.892 187 R N -1.310 119.132 120.500 -0.097 0.000 2.909 187 R HA 0.785 5.127 4.340 0.003 0.000 0.262 187 R C -0.593 175.874 176.300 0.278 0.000 1.095 187 R CA -0.854 55.361 56.100 0.192 0.000 0.965 187 R CB 1.345 31.697 30.300 0.087 0.000 1.300 187 R HN 1.055 nan 8.270 nan 0.000 0.442 188 G N 0.095 109.023 108.800 0.213 0.000 2.317 188 G HA2 0.323 4.285 3.960 0.003 0.000 0.445 188 G HA3 0.323 4.285 3.960 0.003 0.000 0.445 188 G C -2.092 172.895 174.900 0.145 0.000 1.486 188 G CA -0.043 45.160 45.100 0.171 0.000 0.991 188 G HN 0.840 nan 8.290 nan 0.000 0.660 189 D N -1.159 119.313 120.400 0.120 0.000 2.807 189 D HA 0.723 5.365 4.640 0.003 0.000 0.279 189 D C 0.259 176.626 176.300 0.113 0.000 1.247 189 D CA 0.701 54.771 54.000 0.116 0.000 0.749 189 D CB 1.121 41.969 40.800 0.080 0.000 1.264 189 D HN 1.319 nan 8.370 nan 0.000 0.421 190 A N -0.138 122.753 122.820 0.118 0.000 2.240 190 A HA 0.813 5.134 4.320 0.003 0.000 0.292 190 A C -0.022 177.606 177.584 0.074 0.000 1.121 190 A CA -0.003 52.097 52.037 0.105 0.000 0.851 190 A CB 0.727 19.790 19.000 0.105 0.000 1.167 190 A HN 0.802 nan 8.150 nan 0.000 0.503 191 c N -1.685 116.962 118.600 0.078 0.000 3.272 191 c HA 0.440 5.011 4.570 0.003 0.000 0.363 191 c C -0.437 173.708 174.090 0.091 0.000 1.514 191 c CA -0.598 55.776 56.329 0.076 0.000 1.185 191 c CB 0.471 43.024 42.510 0.072 0.000 1.716 191 c HN 0.979 nan 8.230 nan 0.000 0.440 192 E N 0.190 120.443 120.200 0.088 0.000 2.608 192 E HA 0.297 4.649 4.350 0.003 0.000 0.259 192 E C 1.113 177.780 176.600 0.111 0.000 0.951 192 E CA 1.869 58.328 56.400 0.099 0.000 0.945 192 E CB 0.226 29.974 29.700 0.081 0.000 0.916 192 E HN 1.401 nan 8.360 nan 0.000 0.477 193 G N 4.248 113.126 108.800 0.130 0.000 2.217 193 G HA2 -0.245 3.716 3.960 0.003 0.000 0.246 193 G HA3 -0.245 3.716 3.960 0.003 0.000 0.246 193 G C 0.613 175.614 174.900 0.169 0.000 0.990 193 G CA 0.298 45.484 45.100 0.144 0.000 0.627 193 G HN 0.627 nan 8.290 nan 0.000 0.522 194 D N 0.984 121.477 120.400 0.154 0.000 2.354 194 D HA 0.202 4.844 4.640 0.003 0.000 0.209 194 D C 1.424 177.820 176.300 0.161 0.000 1.015 194 D CA 0.730 54.821 54.000 0.151 0.000 0.867 194 D CB 0.078 40.952 40.800 0.124 0.000 0.933 194 D HN 0.382 nan 8.370 nan 0.000 0.520 195 S N -0.274 115.531 115.700 0.176 0.000 2.593 195 S HA 0.198 4.670 4.470 0.003 0.000 0.303 195 S C 1.649 176.322 174.600 0.121 0.000 1.267 195 S CA 0.960 59.277 58.200 0.195 0.000 1.047 195 S CB 0.611 63.981 63.200 0.283 0.000 0.777 195 S HN 0.497 nan 8.310 nan 0.000 0.498 196 G N 1.911 110.775 108.800 0.108 0.000 2.267 196 G HA2 -0.224 3.738 3.960 0.003 0.000 0.257 196 G HA3 -0.224 3.738 3.960 0.003 0.000 0.257 196 G C 0.487 175.484 174.900 0.162 0.000 0.998 196 G CA 0.174 45.333 45.100 0.098 0.000 0.620 196 G HN 1.220 nan 8.290 nan 0.000 0.529 197 G N 0.978 109.885 108.800 0.180 0.000 2.664 197 G HA2 0.497 4.458 3.960 0.003 0.000 0.242 197 G HA3 0.497 4.458 3.960 0.003 0.000 0.242 197 G C -1.941 173.102 174.900 0.238 0.000 1.225 197 G CA 0.080 45.297 45.100 0.196 0.000 0.849 197 G HN 0.403 nan 8.290 nan 0.000 0.581 198 P HA 0.310 nan 4.420 nan 0.000 0.288 198 P C -1.247 176.220 177.300 0.279 0.000 1.267 198 P CA -0.602 62.650 63.100 0.252 0.000 0.815 198 P CB 1.213 33.044 31.700 0.218 0.000 0.989 199 F N 4.835 124.871 119.950 0.144 0.000 2.375 199 F HA 0.451 4.979 4.527 0.002 0.000 0.361 199 F C -0.511 175.348 175.800 0.099 0.000 1.117 199 F CA -0.601 57.440 58.000 0.068 0.000 1.037 199 F CB 0.827 39.776 39.000 -0.085 0.000 1.192 199 F HN 0.191 nan 8.300 nan 0.000 0.452 200 V N 4.067 123.879 119.914 -0.170 0.000 2.960 200 V HA 0.719 4.841 4.120 0.003 0.000 0.315 200 V C -0.713 175.398 176.094 0.028 0.000 1.087 200 V CA -0.985 61.336 62.300 0.034 0.000 0.982 200 V CB 2.114 34.032 31.823 0.159 0.000 1.039 200 V HN 0.832 nan 8.190 nan 0.000 0.437 201 M N 2.134 121.834 119.600 0.166 0.000 2.501 201 M HA 0.532 5.014 4.480 0.003 0.000 0.293 201 M C -0.910 175.337 176.300 -0.090 0.000 1.192 201 M CA -0.546 54.782 55.300 0.047 0.000 0.886 201 M CB 2.806 35.416 32.600 0.017 0.000 1.710 201 M HN 0.803 nan 8.290 nan 0.000 0.457 202 K N 1.095 121.197 120.400 -0.498 0.000 2.234 202 K HA 0.388 4.710 4.320 0.003 0.000 0.277 202 K C 0.191 176.567 176.600 -0.373 0.000 1.038 202 K CA -0.157 55.622 56.287 -0.847 0.000 0.888 202 K CB 1.586 33.239 32.500 -1.413 0.000 1.091 202 K HN 0.738 nan 8.250 nan 0.000 0.467 203 S N 3.605 119.200 115.700 -0.175 0.000 2.163 203 S HA -0.140 4.331 4.470 0.003 0.000 0.151 203 S C 0.757 175.277 174.600 -0.134 0.000 1.382 203 S CA 1.295 59.445 58.200 -0.082 0.000 2.383 203 S CB -0.253 62.996 63.200 0.081 0.000 0.325 203 S HN 1.024 nan 8.310 nan 0.000 0.349 204 N N 1.916 120.612 118.700 -0.007 0.000 2.231 204 N HA -0.329 4.413 4.740 0.003 0.000 0.232 204 N C 0.170 175.673 175.510 -0.012 0.000 1.357 204 N CA 1.783 54.837 53.050 0.007 0.000 0.795 204 N CB -2.258 36.258 38.487 0.048 0.000 1.266 204 N HN 0.690 nan 8.380 nan 0.000 0.616 205 N N -2.170 116.498 118.700 -0.052 0.000 2.909 205 N HA -0.197 4.545 4.740 0.003 0.000 0.242 205 N C -0.711 174.717 175.510 -0.137 0.000 0.975 205 N CA 1.336 54.324 53.050 -0.103 0.000 0.921 205 N CB -0.715 37.738 38.487 -0.056 0.000 1.112 205 N HN 0.669 nan 8.380 nan 0.000 0.581 206 R N -0.819 119.620 120.500 -0.103 0.000 2.532 206 R HA 0.335 4.677 4.340 0.003 0.000 0.272 206 R C -0.200 175.928 176.300 -0.286 0.000 1.032 206 R CA -0.312 55.694 56.100 -0.157 0.000 1.089 206 R CB 0.534 30.690 30.300 -0.241 0.000 1.098 206 R HN 0.032 nan 8.270 nan 0.000 0.526 207 W N 1.063 122.206 121.300 -0.260 0.000 2.417 207 W HA 0.317 4.978 4.660 0.003 0.000 0.317 207 W C -0.639 175.559 176.519 -0.535 0.000 1.121 207 W CA -0.025 57.165 57.345 -0.258 0.000 1.208 207 W CB 0.712 30.048 29.460 -0.207 0.000 1.253 207 W HN 0.382 nan 8.180 nan 0.000 0.533 208 Y N 1.113 121.417 120.300 0.007 0.000 2.446 208 Y HA 0.230 4.782 4.550 0.003 0.000 0.345 208 Y C 0.040 175.918 175.900 -0.037 0.000 0.984 208 Y CA -1.376 56.693 58.100 -0.052 0.000 1.058 208 Y CB 1.982 40.421 38.460 -0.036 0.000 1.220 208 Y HN 0.315 nan 8.280 nan 0.000 0.455 209 Q N 3.361 123.211 119.800 0.082 0.000 2.377 209 Q HA 0.226 4.567 4.340 0.003 0.000 0.249 209 Q C -0.085 176.041 176.000 0.211 0.000 1.005 209 Q CA -0.398 55.465 55.803 0.099 0.000 0.912 209 Q CB 0.648 29.401 28.738 0.026 0.000 1.223 209 Q HN 0.761 nan 8.270 nan 0.000 0.459 210 M N 2.068 121.834 119.600 0.276 0.000 2.466 210 M HA 0.280 4.762 4.480 0.003 0.000 0.265 210 M C 0.765 177.281 176.300 0.360 0.000 1.122 210 M CA 0.637 56.092 55.300 0.258 0.000 1.157 210 M CB 0.025 32.731 32.600 0.177 0.000 1.352 210 M HN 0.608 nan 8.290 nan 0.000 0.464 211 G N 0.185 109.263 108.800 0.463 0.000 2.725 211 G HA2 0.754 4.716 3.960 0.003 0.000 0.288 211 G HA3 0.754 4.716 3.960 0.003 0.000 0.288 211 G C -1.407 173.708 174.900 0.359 0.000 1.399 211 G CA -0.587 44.746 45.100 0.389 0.000 0.859 211 G HN 0.133 nan 8.290 nan 0.000 0.479 212 I N 0.320 121.078 120.570 0.313 0.000 2.533 212 I HA 0.250 4.422 4.170 0.003 0.000 0.290 212 I C -0.190 176.091 176.117 0.274 0.000 1.056 212 I CA -1.079 60.398 61.300 0.296 0.000 1.057 212 I CB 2.498 40.629 38.000 0.218 0.000 1.240 212 I HN 0.124 nan 8.210 nan 0.000 0.423 213 V N 4.927 124.999 119.914 0.263 0.000 2.434 213 V HA -0.040 4.081 4.120 0.003 0.000 0.281 213 V C 0.939 177.062 176.094 0.049 0.000 1.005 213 V CA 0.737 63.056 62.300 0.032 0.000 1.089 213 V CB 0.570 32.467 31.823 0.124 0.000 0.978 213 V HN 0.973 nan 8.190 nan 0.000 0.474 214 S N 5.680 121.319 115.700 -0.102 0.000 2.738 214 S HA 0.298 4.770 4.470 0.003 0.000 0.216 214 S C 0.150 174.840 174.600 0.151 0.000 0.968 214 S CA 0.053 58.340 58.200 0.144 0.000 0.879 214 S CB 0.446 63.748 63.200 0.170 0.000 0.837 214 S HN 0.864 nan 8.310 nan 0.000 0.622 215 W N -0.361 120.859 121.300 -0.134 0.000 3.005 215 W HA 0.651 5.312 4.660 0.002 0.000 0.343 215 W C -0.540 175.960 176.519 -0.032 0.000 1.243 215 W CA -0.626 56.647 57.345 -0.120 0.000 1.186 215 W CB 0.377 29.742 29.460 -0.158 0.000 1.453 215 W HN 0.484 nan 8.180 nan 0.000 0.575 216 G N 0.280 109.275 108.800 0.326 0.000 2.559 216 G HA2 0.513 4.474 3.960 0.003 0.000 0.291 216 G HA3 0.513 4.474 3.960 0.003 0.000 0.291 216 G C -1.982 173.102 174.900 0.306 0.000 1.424 216 G CA -0.846 44.387 45.100 0.221 0.000 0.786 216 G HN 0.497 nan 8.290 nan 0.000 0.485 220 c N 0.806 119.432 118.600 0.044 0.000 3.158 220 c HA 0.768 5.340 4.570 0.003 0.000 0.228 220 c C 0.162 174.272 174.090 0.033 0.000 2.110 220 c CA -0.475 55.879 56.329 0.043 0.000 1.407 220 c CB -1.342 41.197 42.510 0.049 0.000 2.635 220 c HN 0.578 nan 8.230 nan 0.000 0.509 221 R N 0.232 120.721 120.500 -0.019 0.000 3.329 221 R HA 0.127 4.469 4.340 0.003 0.000 0.251 221 R C -2.035 174.222 176.300 -0.072 0.000 1.023 221 R CA -0.634 55.450 56.100 -0.027 0.000 1.009 221 R CB 0.897 31.189 30.300 -0.012 0.000 1.250 221 R HN 0.266 nan 8.270 nan 0.000 0.518 222 D N 0.245 120.612 120.400 -0.055 0.000 2.443 222 D HA 0.298 4.939 4.640 0.003 0.000 0.239 222 D C 1.325 177.558 176.300 -0.111 0.000 1.136 222 D CA 1.860 55.814 54.000 -0.076 0.000 0.879 222 D CB 0.561 41.342 40.800 -0.031 0.000 1.195 222 D HN 0.754 nan 8.370 nan 0.000 0.443 223 G N 0.845 109.535 108.800 -0.184 0.000 2.184 223 G HA2 -0.273 3.689 3.960 0.003 0.000 0.264 223 G HA3 -0.273 3.689 3.960 0.003 0.000 0.264 223 G C 0.155 174.888 174.900 -0.279 0.000 0.975 223 G CA 0.133 45.134 45.100 -0.165 0.000 0.642 223 G HN 0.385 nan 8.290 nan 0.000 0.536 224 K N -0.358 119.794 120.400 -0.415 0.000 2.259 224 K HA 0.716 5.037 4.320 0.003 0.000 0.252 224 K C -0.897 175.370 176.600 -0.555 0.000 0.936 224 K CA -0.623 55.483 56.287 -0.301 0.000 0.810 224 K CB 1.684 34.137 32.500 -0.079 0.000 1.143 224 K HN 0.228 nan 8.250 nan 0.000 0.427 225 Y N -1.250 119.056 120.300 0.010 0.000 2.536 225 Y HA 0.465 5.017 4.550 0.003 0.000 0.347 225 Y C 0.915 176.687 175.900 -0.214 0.000 1.000 225 Y CA -1.175 56.849 58.100 -0.126 0.000 1.051 225 Y CB 1.810 40.111 38.460 -0.264 0.000 1.259 225 Y HN 0.673 nan 8.280 nan 0.000 0.468 226 G N 1.056 109.807 108.800 -0.081 0.000 2.444 226 G HA2 0.478 4.440 3.960 0.003 0.000 0.268 226 G HA3 0.478 4.440 3.960 0.003 0.000 0.268 226 G C -1.479 173.053 174.900 -0.613 0.000 1.203 226 G CA -0.166 44.783 45.100 -0.252 0.000 0.835 226 G HN 0.338 nan 8.290 nan 0.000 0.543 227 F N 0.081 119.475 119.950 -0.927 0.000 2.480 227 F HA 0.600 5.128 4.527 0.002 0.000 0.329 227 F C -0.464 174.646 175.800 -1.151 0.000 1.091 227 F CA -0.437 56.955 58.000 -1.012 0.000 0.972 227 F CB 2.184 40.270 39.000 -1.522 0.000 1.150 227 F HN 0.333 nan 8.300 nan 0.000 0.467 228 Y N -0.455 119.448 120.300 -0.661 0.000 2.545 228 Y HA 0.431 4.982 4.550 0.003 0.000 0.348 228 Y C 0.043 175.687 175.900 -0.427 0.000 1.002 228 Y CA -1.485 56.234 58.100 -0.635 0.000 1.039 228 Y CB 1.577 39.353 38.460 -1.140 0.000 1.271 228 Y HN 0.379 nan 8.280 nan 0.000 0.467 229 T N 2.312 116.871 114.554 0.007 0.000 2.834 229 T HA -0.018 4.333 4.350 0.003 0.000 0.298 229 T C -0.203 174.638 174.700 0.235 0.000 0.966 229 T CA -0.151 62.029 62.100 0.134 0.000 1.141 229 T CB -0.209 68.756 68.868 0.162 0.000 0.905 229 T HN 0.457 nan 8.240 nan 0.000 0.535 230 H N 4.678 123.885 119.070 0.229 0.000 3.291 230 H HA 0.123 4.681 4.556 0.003 0.000 0.256 230 H C 1.089 176.574 175.328 0.261 0.000 1.315 230 H CA -0.572 55.686 56.048 0.350 0.000 1.521 230 H CB -0.206 29.736 29.762 0.299 0.000 1.621 230 H HN 0.398 nan 8.280 nan 0.000 0.498 231 V N 5.856 126.037 119.914 0.445 0.000 2.324 231 V HA -0.311 3.810 4.120 0.003 0.000 0.250 231 V C 2.231 178.553 176.094 0.380 0.000 1.060 231 V CA 1.980 64.498 62.300 0.364 0.000 1.042 231 V CB -0.914 31.092 31.823 0.305 0.000 0.650 231 V HN 0.594 nan 8.190 nan 0.000 0.450 232 F N 1.179 121.349 119.950 0.366 0.000 2.171 232 F HA -0.113 4.415 4.527 0.003 0.000 0.300 232 F C 2.518 178.406 175.800 0.148 0.000 1.090 232 F CA 1.446 59.590 58.000 0.239 0.000 1.293 232 F CB -0.296 38.841 39.000 0.228 0.000 1.013 232 F HN -0.036 nan 8.300 nan 0.000 0.486 233 R N 0.380 120.833 120.500 -0.078 0.000 2.152 233 R HA -0.039 4.302 4.340 0.003 0.000 0.232 233 R C 1.848 178.049 176.300 -0.164 0.000 1.117 233 R CA 1.088 57.008 56.100 -0.298 0.000 0.981 233 R CB -0.800 29.317 30.300 -0.306 0.000 0.870 233 R HN 0.384 nan 8.270 nan 0.000 0.451 234 L N 0.267 121.489 121.223 -0.002 0.000 2.667 234 L HA 0.123 4.465 4.340 0.003 0.000 0.232 234 L C 1.924 178.890 176.870 0.161 0.000 1.138 234 L CA -0.144 54.770 54.840 0.124 0.000 0.921 234 L CB 0.061 42.242 42.059 0.203 0.000 1.180 234 L HN -0.100 nan 8.230 nan 0.000 0.487 235 K N 1.405 121.804 120.400 -0.002 0.000 2.074 235 K HA -0.208 4.114 4.320 0.003 0.000 0.209 235 K C 1.867 178.463 176.600 -0.007 0.000 1.048 235 K CA 1.729 58.015 56.287 -0.002 0.000 0.926 235 K CB 0.048 32.490 32.500 -0.095 0.000 0.713 235 K HN 0.153 nan 8.250 nan 0.000 0.444 236 K N -1.267 119.114 120.400 -0.031 0.000 2.097 236 K HA -0.153 4.169 4.320 0.003 0.000 0.205 236 K C 1.938 178.565 176.600 0.044 0.000 1.050 236 K CA 1.419 57.701 56.287 -0.009 0.000 0.938 236 K CB -0.362 32.126 32.500 -0.019 0.000 0.718 236 K HN 0.328 nan 8.250 nan 0.000 0.442 237 W N 1.934 123.213 121.300 -0.036 0.000 2.388 237 W HA -0.102 4.560 4.660 0.003 0.000 0.294 237 W C 1.404 177.881 176.519 -0.069 0.000 1.212 237 W CA 1.090 58.412 57.345 -0.038 0.000 1.271 237 W CB -0.161 29.311 29.460 0.021 0.000 1.126 237 W HN -0.094 nan 8.180 nan 0.000 0.535 238 I N 0.621 121.101 120.570 -0.150 0.000 2.142 238 I HA -0.379 3.792 4.170 0.003 0.000 0.240 238 I C 2.586 178.432 176.117 -0.452 0.000 1.078 238 I CA 1.888 62.945 61.300 -0.406 0.000 1.343 238 I CB -0.855 37.074 38.000 -0.118 0.000 1.046 238 I HN 0.051 nan 8.210 nan 0.000 0.405 239 Q N 0.603 120.243 119.800 -0.266 0.000 2.061 239 Q HA -0.260 4.082 4.340 0.003 0.000 0.204 239 Q C 2.242 178.062 176.000 -0.301 0.000 0.984 239 Q CA 1.682 57.337 55.803 -0.246 0.000 0.846 239 Q CB -0.131 28.526 28.738 -0.135 0.000 0.902 239 Q HN 0.384 nan 8.270 nan 0.000 0.421 240 K N -0.021 120.207 120.400 -0.287 0.000 1.987 240 K HA -0.201 4.121 4.320 0.003 0.000 0.216 240 K C 2.054 178.423 176.600 -0.385 0.000 1.051 240 K CA 1.814 57.932 56.287 -0.281 0.000 0.942 240 K CB -0.352 32.018 32.500 -0.216 0.000 0.722 240 K HN 0.032 nan 8.250 nan 0.000 0.444 241 V N 1.653 121.219 119.914 -0.580 0.000 2.453 241 V HA -0.277 3.844 4.120 0.003 0.000 0.252 241 V C 2.139 177.910 176.094 -0.538 0.000 1.068 241 V CA 1.734 63.691 62.300 -0.572 0.000 1.070 241 V CB -0.448 30.776 31.823 -0.999 0.000 0.664 241 V HN 0.323 nan 8.190 nan 0.000 0.461 242 I N 0.922 121.085 120.570 -0.677 0.000 2.286 242 I HA -0.194 3.978 4.170 0.003 0.000 0.245 242 I C 2.032 177.978 176.117 -0.285 0.000 1.104 242 I CA 1.924 62.818 61.300 -0.677 0.000 1.397 242 I CB -0.481 37.076 38.000 -0.738 0.000 1.072 242 I HN 0.479 nan 8.210 nan 0.000 0.417 243 D N -0.390 119.857 120.400 -0.256 0.000 2.363 243 D HA -0.136 4.505 4.640 0.003 0.000 0.220 243 D C 1.884 178.057 176.300 -0.211 0.000 0.994 243 D CA 0.341 54.239 54.000 -0.170 0.000 0.890 243 D CB -0.084 40.628 40.800 -0.146 0.000 0.906 243 D HN 0.274 nan 8.370 nan 0.000 0.530 244 Q N -0.343 119.246 119.800 -0.352 0.000 2.250 244 Q HA 0.148 4.490 4.340 0.003 0.000 0.200 244 Q C 0.156 175.717 176.000 -0.731 0.000 0.941 244 Q CA 0.667 56.093 55.803 -0.629 0.000 0.872 244 Q CB 0.133 28.271 28.738 -0.999 0.000 0.965 244 Q HN 0.348 nan 8.270 nan 0.000 0.480 245 F N 0.000 119.956 119.950 0.010 0.000 2.286 245 F HA 0.000 4.529 4.527 0.003 0.000 0.279 245 F CA 0.000 58.081 58.000 0.134 0.000 1.383 245 F CB 0.000 39.114 39.000 0.191 0.000 1.145 245 F HN 0.000 nan 8.300 nan 0.000 0.574