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 1kzp_1_A DATA FIRST_RESID 55 DATA SEQUENCE FLSLDSPTYV LYRDRAEWAD IDPVPQNDGP SPVVQIIYSE KFRDVYDYFR DATA SEQUENCE AVLQRDERSE RAFKLTRDAI ELNAANYTVW HFRRVLLRSL QKDLQEEMNY DATA SEQUENCE IIAIIEEQPK NYQVWHHRRV LVEWLKDPSQ ELEFIADILN QDAKNYHAWQ DATA SEQUENCE HRQWVIQEFR LWDNELQYVD QLLKEDVRNN SVWNQRHFVI SNTTGYSDRA DATA SEQUENCE VLEREVQYTL EMIKLVPHNE SAWNYLKGIL QDRGLSRYPN LLNQLLDLQP DATA SEQUENCE SHSSPYLIAF LVDIYEDMLE NQCDNKEDIL NKALELCEIL AKEKDTIRKE DATA SEQUENCE YWRYIGRSLQ SKHSRESDIP ASV 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 55 F HA 0.000 nan 4.527 nan 0.000 0.279 55 F C 0.000 175.813 175.800 0.022 0.000 0.967 55 F CA 0.000 58.010 58.000 0.016 0.000 1.383 55 F CB 0.000 39.008 39.000 0.014 0.000 1.145 56 L N 2.234 123.598 121.223 0.235 0.000 2.334 56 L HA 0.365 4.705 4.340 0.000 0.000 0.286 56 L C 0.257 177.246 176.870 0.198 0.000 1.108 56 L CA 0.182 55.108 54.840 0.143 0.000 0.875 56 L CB 0.431 42.531 42.059 0.068 0.000 1.246 56 L HN 0.308 nan 8.230 nan 0.000 0.439 57 S N 3.671 119.460 115.700 0.148 0.000 2.563 57 S HA 0.006 4.476 4.470 0.000 0.000 0.284 57 S C 1.374 176.032 174.600 0.098 0.000 1.331 57 S CA -0.384 57.881 58.200 0.109 0.000 1.047 57 S CB 0.372 63.608 63.200 0.061 0.000 0.859 57 S HN 0.733 nan 8.310 nan 0.000 0.514 58 L N 2.459 123.648 121.223 -0.057 0.000 2.265 58 L HA -0.031 4.309 4.340 0.000 0.000 0.215 58 L C 0.733 177.380 176.870 -0.372 0.000 1.117 58 L CA 1.882 56.488 54.840 -0.390 0.000 0.782 58 L CB -0.740 41.154 42.059 -0.275 0.000 0.914 58 L HN 0.723 nan 8.230 nan 0.000 0.441 59 D N -0.740 119.578 120.400 -0.136 0.000 2.369 59 D HA 0.017 4.657 4.640 0.000 0.000 0.211 59 D C 0.818 177.112 176.300 -0.010 0.000 1.077 59 D CA 0.077 54.031 54.000 -0.077 0.000 0.842 59 D CB 0.587 41.361 40.800 -0.043 0.000 0.947 59 D HN 0.092 nan 8.370 nan 0.000 0.509 60 S N 1.606 117.328 115.700 0.036 0.000 2.549 60 S HA 0.046 4.516 4.470 0.000 0.000 0.286 60 S C -1.402 173.247 174.600 0.082 0.000 1.314 60 S CA -1.001 57.241 58.200 0.070 0.000 1.062 60 S CB 1.421 64.686 63.200 0.109 0.000 0.865 60 S HN -0.135 nan 8.310 nan 0.000 0.498 61 P HA -0.046 nan 4.420 nan 0.000 0.218 61 P C 0.985 178.321 177.300 0.059 0.000 1.148 61 P CA 1.162 64.290 63.100 0.047 0.000 0.822 61 P CB -0.122 31.594 31.700 0.027 0.000 0.784 62 T N -5.623 108.964 114.554 0.055 0.000 3.206 62 T HA 0.071 4.421 4.350 0.000 0.000 0.253 62 T C 0.245 174.967 174.700 0.037 0.000 1.042 62 T CA -0.597 61.521 62.100 0.031 0.000 0.931 62 T CB -1.250 67.616 68.868 -0.003 0.000 1.029 62 T HN -0.021 nan 8.240 nan 0.000 0.564 63 Y N 1.980 122.263 120.300 -0.029 0.000 2.610 63 Y HA 0.406 4.956 4.550 0.000 0.000 0.332 63 Y C -0.495 175.376 175.900 -0.049 0.000 1.201 63 Y CA -0.402 57.674 58.100 -0.040 0.000 1.465 63 Y CB 0.474 38.921 38.460 -0.022 0.000 1.283 63 Y HN 0.043 nan 8.280 nan 0.000 0.563 64 V N 7.607 127.059 119.914 -0.770 0.000 2.680 64 V HA 0.277 4.397 4.120 0.000 0.000 0.309 64 V C -0.150 175.479 176.094 -0.775 0.000 1.052 64 V CA -1.292 60.682 62.300 -0.545 0.000 0.908 64 V CB 1.738 33.343 31.823 -0.362 0.000 1.001 64 V HN 0.711 nan 8.190 nan 0.000 0.431 65 L N 2.929 123.950 121.223 -0.337 0.000 2.483 65 L HA 0.118 4.458 4.340 0.000 0.000 0.275 65 L C 1.074 177.763 176.870 -0.303 0.000 1.220 65 L CA 0.072 54.806 54.840 -0.176 0.000 0.833 65 L CB 0.078 42.145 42.059 0.014 0.000 1.102 65 L HN 0.674 nan 8.230 nan 0.000 0.490 66 Y N 1.246 121.294 120.300 -0.421 0.000 2.256 66 Y HA -0.230 4.320 4.550 0.000 0.000 0.288 66 Y C 2.446 177.964 175.900 -0.637 0.000 1.155 66 Y CA 1.584 59.222 58.100 -0.770 0.000 1.203 66 Y CB -0.366 37.251 38.460 -1.405 0.000 0.980 66 Y HN 0.544 nan 8.280 nan 0.000 0.530 67 R N -0.262 120.167 120.500 -0.118 0.000 2.328 67 R HA -0.073 4.267 4.340 0.000 0.000 0.207 67 R C 0.021 176.338 176.300 0.030 0.000 1.056 67 R CA 1.618 57.778 56.100 0.101 0.000 1.016 67 R CB -0.217 30.217 30.300 0.223 0.000 0.872 67 R HN 0.153 nan 8.270 nan 0.000 0.471 68 D N 0.600 120.965 120.400 -0.059 0.000 2.440 68 D HA 0.110 4.750 4.640 0.000 0.000 0.216 68 D C -0.367 175.884 176.300 -0.083 0.000 1.150 68 D CA -0.007 53.960 54.000 -0.054 0.000 0.832 68 D CB 0.456 41.217 40.800 -0.066 0.000 0.992 68 D HN 0.187 nan 8.370 nan 0.000 0.502 69 R N 0.548 120.990 120.500 -0.097 0.000 2.255 69 R HA 0.548 4.888 4.340 0.000 0.000 0.326 69 R C 0.968 177.296 176.300 0.047 0.000 0.986 69 R CA -0.333 55.733 56.100 -0.057 0.000 0.847 69 R CB 1.711 31.959 30.300 -0.087 0.000 1.111 69 R HN -0.122 nan 8.270 nan 0.000 0.452 70 A N 3.558 126.390 122.820 0.020 0.000 1.883 70 A HA -0.217 4.103 4.320 0.000 0.000 0.217 70 A C 1.752 179.355 177.584 0.032 0.000 1.186 70 A CA 1.668 53.721 52.037 0.027 0.000 0.624 70 A CB -0.289 18.712 19.000 0.002 0.000 0.822 70 A HN 0.850 nan 8.150 nan 0.000 0.444 71 E N -1.566 118.636 120.200 0.004 0.000 2.510 71 E HA -0.192 4.158 4.350 0.000 0.000 0.202 71 E C 0.582 177.063 176.600 -0.199 0.000 1.072 71 E CA 0.708 57.050 56.400 -0.096 0.000 0.883 71 E CB -0.411 29.205 29.700 -0.140 0.000 0.818 71 E HN 0.860 nan 8.360 nan 0.000 0.548 72 W N -0.421 120.867 121.300 -0.020 0.000 2.684 72 W HA 0.533 5.194 4.660 0.000 0.000 0.381 72 W C 1.874 178.444 176.519 0.085 0.000 0.975 72 W CA 0.083 57.445 57.345 0.028 0.000 1.789 72 W CB 0.652 30.073 29.460 -0.065 0.000 1.161 72 W HN 0.129 nan 8.180 nan 0.000 0.564 73 A N 0.786 123.732 122.820 0.209 0.000 2.019 73 A HA -0.233 4.087 4.320 0.000 0.000 0.219 73 A C 1.898 179.572 177.584 0.151 0.000 1.164 73 A CA 2.163 54.300 52.037 0.167 0.000 0.644 73 A CB -0.529 18.527 19.000 0.093 0.000 0.805 73 A HN 0.397 nan 8.150 nan 0.000 0.449 74 D N -0.417 120.057 120.400 0.122 0.000 2.269 74 D HA -0.049 4.591 4.640 0.000 0.000 0.208 74 D C 0.615 176.989 176.300 0.123 0.000 0.963 74 D CA 0.366 54.420 54.000 0.089 0.000 0.864 74 D CB -0.260 40.563 40.800 0.038 0.000 0.936 74 D HN 0.311 nan 8.370 nan 0.000 0.505 75 I N 2.006 122.709 120.570 0.222 0.000 2.396 75 I HA 0.148 4.318 4.170 0.000 0.000 0.292 75 I C -0.027 176.190 176.117 0.166 0.000 0.999 75 I CA -0.459 60.983 61.300 0.236 0.000 1.310 75 I CB 1.253 39.531 38.000 0.464 0.000 1.404 75 I HN -0.200 nan 8.210 nan 0.000 0.496 76 D N 8.036 128.458 120.400 0.037 0.000 2.317 76 D HA 0.293 4.933 4.640 0.000 0.000 0.234 76 D C -2.079 174.098 176.300 -0.206 0.000 1.112 76 D CA -1.036 52.935 54.000 -0.050 0.000 0.840 76 D CB 1.429 42.208 40.800 -0.036 0.000 1.078 76 D HN 0.265 nan 8.370 nan 0.000 0.486 77 P HA 0.006 nan 4.420 nan 0.000 0.268 77 P C -0.348 176.761 177.300 -0.319 0.000 1.208 77 P CA -0.308 62.395 63.100 -0.662 0.000 0.777 77 P CB 1.008 32.177 31.700 -0.886 0.000 0.875 78 V N 4.798 124.548 119.914 -0.273 0.000 2.313 78 V HA 0.244 4.364 4.120 0.000 0.000 0.278 78 V C -1.708 174.312 176.094 -0.123 0.000 1.017 78 V CA -1.911 60.292 62.300 -0.162 0.000 0.823 78 V CB 1.091 32.826 31.823 -0.146 0.000 1.010 78 V HN 0.595 nan 8.190 nan 0.000 0.443 79 P HA 0.066 nan 4.420 nan 0.000 0.272 79 P C -0.584 176.703 177.300 -0.023 0.000 1.230 79 P CA -0.355 62.719 63.100 -0.044 0.000 0.788 79 P CB 0.947 32.632 31.700 -0.024 0.000 0.949 80 Q N 1.487 121.289 119.800 0.003 0.000 2.313 80 Q HA 0.023 4.363 4.340 0.000 0.000 0.266 80 Q C 0.239 176.254 176.000 0.026 0.000 0.989 80 Q CA -0.200 55.614 55.803 0.020 0.000 0.890 80 Q CB -0.009 28.756 28.738 0.046 0.000 1.200 80 Q HN 0.223 nan 8.270 nan 0.000 0.396 81 N N 3.707 122.417 118.700 0.017 0.000 3.050 81 N HA 0.004 4.744 4.740 0.000 0.000 0.289 81 N C -0.793 174.731 175.510 0.024 0.000 1.209 81 N CA 0.067 53.126 53.050 0.015 0.000 1.154 81 N CB 0.307 38.797 38.487 0.006 0.000 1.444 81 N HN 0.543 nan 8.380 nan 0.000 0.529 82 D N 0.974 121.394 120.400 0.032 0.000 2.347 82 D HA 0.177 4.818 4.640 0.000 0.000 0.213 82 D C 0.934 177.246 176.300 0.020 0.000 0.985 82 D CA 0.909 54.929 54.000 0.033 0.000 0.879 82 D CB -0.018 40.808 40.800 0.044 0.000 0.919 82 D HN 0.648 nan 8.370 nan 0.000 0.526 83 G N 0.439 109.249 108.800 0.016 0.000 2.661 83 G HA2 -0.184 3.776 3.960 0.000 0.000 0.685 83 G HA3 -0.184 3.776 3.960 0.000 0.000 0.685 83 G C -1.791 173.115 174.900 0.009 0.000 1.298 83 G CA -0.470 44.636 45.100 0.010 0.000 0.855 83 G HN -0.025 nan 8.290 nan 0.000 0.560 84 P HA 0.080 nan 4.420 nan 0.000 0.215 84 P C 0.977 178.278 177.300 0.003 0.000 1.153 84 P CA 1.962 65.064 63.100 0.004 0.000 0.853 84 P CB 0.042 31.744 31.700 0.003 0.000 0.788 85 S N -1.882 113.819 115.700 0.001 0.000 2.389 85 S HA 0.493 4.963 4.470 0.000 0.000 0.201 85 S C -2.739 171.860 174.600 -0.003 0.000 1.422 85 S CA -1.472 56.727 58.200 -0.002 0.000 1.216 85 S CB 0.150 63.348 63.200 -0.003 0.000 1.130 85 S HN -0.110 nan 8.310 nan 0.000 0.465 86 P HA 0.281 nan 4.420 nan 0.000 0.267 86 P C -0.255 177.037 177.300 -0.013 0.000 1.201 86 P CA -0.454 62.643 63.100 -0.006 0.000 0.775 86 P CB 0.449 32.145 31.700 -0.007 0.000 0.854 87 V N -0.998 118.907 119.914 -0.014 0.000 2.960 87 V HA 0.495 4.615 4.120 0.000 0.000 0.315 87 V C 0.555 176.632 176.094 -0.028 0.000 1.087 87 V CA -0.863 61.426 62.300 -0.019 0.000 0.982 87 V CB 1.470 33.285 31.823 -0.013 0.000 1.039 87 V HN 0.657 nan 8.190 nan 0.000 0.437 88 V N -1.289 118.602 119.914 -0.038 0.000 5.043 88 V HA -0.257 3.863 4.120 0.000 0.000 0.267 88 V C 0.335 176.382 176.094 -0.078 0.000 0.597 88 V CA 1.680 63.949 62.300 -0.053 0.000 0.703 88 V CB -2.533 29.267 31.823 -0.037 0.000 0.558 88 V HN 1.502 nan 8.190 nan 0.000 1.038 89 Q N 0.645 120.393 119.800 -0.087 0.000 2.293 89 Q HA 0.585 4.925 4.340 0.000 0.000 0.263 89 Q C 0.070 175.931 176.000 -0.231 0.000 1.002 89 Q CA -0.559 55.170 55.803 -0.123 0.000 0.910 89 Q CB 0.824 29.511 28.738 -0.086 0.000 1.185 89 Q HN 0.854 nan 8.270 nan 0.000 0.401 90 I N 4.813 125.138 120.570 -0.408 0.000 2.371 90 I HA 0.120 4.290 4.170 0.000 0.000 0.290 90 I C 0.017 175.629 176.117 -0.842 0.000 1.028 90 I CA -0.712 60.196 61.300 -0.653 0.000 1.345 90 I CB 0.974 38.441 38.000 -0.888 0.000 1.407 90 I HN 0.572 nan 8.210 nan 0.000 0.501 91 I N 7.753 128.021 120.570 -0.502 0.000 2.227 91 I HA 0.107 4.277 4.170 0.000 0.000 0.297 91 I C 0.104 176.035 176.117 -0.310 0.000 1.173 91 I CA -0.324 60.782 61.300 -0.325 0.000 1.356 91 I CB -1.571 36.329 38.000 -0.167 0.000 1.485 91 I HN 0.386 nan 8.210 nan 0.000 0.604 92 Y N 2.724 122.945 120.300 -0.130 0.000 2.550 92 Y HA 0.092 4.642 4.550 0.000 0.000 0.343 92 Y C 1.660 177.535 175.900 -0.042 0.000 1.245 92 Y CA -0.148 57.849 58.100 -0.171 0.000 1.462 92 Y CB 0.350 38.745 38.460 -0.109 0.000 1.340 92 Y HN 0.567 nan 8.280 nan 0.000 0.604 93 S N 0.611 116.408 115.700 0.162 0.000 2.608 93 S HA 0.061 4.531 4.470 0.000 0.000 0.261 93 S C 0.952 175.678 174.600 0.210 0.000 1.314 93 S CA -0.759 57.530 58.200 0.148 0.000 0.992 93 S CB 1.054 64.335 63.200 0.136 0.000 0.935 93 S HN 0.769 nan 8.310 nan 0.000 0.564 94 E N 1.339 121.635 120.200 0.160 0.000 2.049 94 E HA -0.187 4.163 4.350 0.000 0.000 0.198 94 E C 1.965 178.680 176.600 0.192 0.000 1.007 94 E CA 1.555 58.051 56.400 0.160 0.000 0.809 94 E CB -0.308 29.468 29.700 0.127 0.000 0.749 94 E HN 0.680 nan 8.360 nan 0.000 0.450 95 K N -0.157 120.360 120.400 0.194 0.000 2.032 95 K HA -0.167 4.153 4.320 0.000 0.000 0.209 95 K C 2.103 178.826 176.600 0.205 0.000 1.048 95 K CA 1.335 57.743 56.287 0.202 0.000 0.927 95 K CB -0.353 32.223 32.500 0.126 0.000 0.712 95 K HN 0.066 nan 8.250 nan 0.000 0.441 96 F N 1.747 121.753 119.950 0.094 0.000 2.051 96 F HA -0.216 4.311 4.527 0.000 0.000 0.296 96 F C 2.682 178.525 175.800 0.072 0.000 1.122 96 F CA 1.452 59.513 58.000 0.102 0.000 1.201 96 F CB -0.035 39.029 39.000 0.106 0.000 0.978 96 F HN -0.123 nan 8.300 nan 0.000 0.472 97 R N 0.253 120.965 120.500 0.353 0.000 2.105 97 R HA -0.230 4.110 4.340 0.000 0.000 0.239 97 R C 1.970 178.333 176.300 0.104 0.000 1.135 97 R CA 2.149 58.345 56.100 0.160 0.000 0.967 97 R CB -0.705 29.698 30.300 0.172 0.000 0.861 97 R HN 0.473 nan 8.270 nan 0.000 0.442 98 D N -0.641 119.838 120.400 0.132 0.000 2.084 98 D HA -0.138 4.502 4.640 0.000 0.000 0.194 98 D C 1.847 178.186 176.300 0.065 0.000 0.990 98 D CA 1.478 55.564 54.000 0.143 0.000 0.826 98 D CB 0.067 40.977 40.800 0.183 0.000 0.971 98 D HN 0.061 nan 8.370 nan 0.000 0.453 99 V N -0.270 119.600 119.914 -0.074 0.000 2.343 99 V HA -0.249 3.871 4.120 0.000 0.000 0.247 99 V C 1.989 177.810 176.094 -0.456 0.000 1.051 99 V CA 1.683 63.744 62.300 -0.398 0.000 1.036 99 V CB -0.756 30.801 31.823 -0.443 0.000 0.654 99 V HN 0.341 nan 8.190 nan 0.000 0.451 100 Y N 0.126 120.247 120.300 -0.298 0.000 2.352 100 Y HA -0.154 4.396 4.550 0.000 0.000 0.292 100 Y C 2.413 178.232 175.900 -0.134 0.000 1.136 100 Y CA 1.445 59.404 58.100 -0.235 0.000 1.227 100 Y CB -0.205 38.050 38.460 -0.340 0.000 0.991 100 Y HN 0.314 nan 8.280 nan 0.000 0.545 101 D N -1.278 119.095 120.400 -0.045 0.000 2.144 101 D HA -0.174 4.466 4.640 0.000 0.000 0.200 101 D C 1.680 177.797 176.300 -0.306 0.000 0.978 101 D CA 1.374 55.286 54.000 -0.147 0.000 0.833 101 D CB -0.361 40.341 40.800 -0.163 0.000 0.961 101 D HN 0.353 nan 8.370 nan 0.000 0.470 102 Y N -0.556 119.580 120.300 -0.272 0.000 2.286 102 Y HA -0.072 4.478 4.550 0.000 0.000 0.293 102 Y C 2.069 177.768 175.900 -0.335 0.000 1.124 102 Y CA 0.441 58.316 58.100 -0.376 0.000 1.178 102 Y CB -0.306 37.710 38.460 -0.740 0.000 1.010 102 Y HN -0.080 nan 8.280 nan 0.000 0.536 103 F N 0.947 120.679 119.950 -0.364 0.000 2.134 103 F HA -0.177 4.350 4.527 0.000 0.000 0.299 103 F C 2.251 177.891 175.800 -0.267 0.000 1.097 103 F CA 1.512 59.298 58.000 -0.355 0.000 1.264 103 F CB -0.346 38.344 39.000 -0.515 0.000 1.001 103 F HN -0.186 nan 8.300 nan 0.000 0.479 104 R N 0.103 120.437 120.500 -0.277 0.000 2.105 104 R HA -0.158 4.182 4.340 0.000 0.000 0.239 104 R C 2.439 178.531 176.300 -0.346 0.000 1.135 104 R CA 1.196 57.109 56.100 -0.311 0.000 0.967 104 R CB -0.785 29.439 30.300 -0.128 0.000 0.861 104 R HN 0.430 nan 8.270 nan 0.000 0.442 105 A N 0.795 123.443 122.820 -0.287 0.000 1.855 105 A HA -0.137 4.183 4.320 0.000 0.000 0.215 105 A C 2.360 179.825 177.584 -0.198 0.000 1.191 105 A CA 1.770 53.682 52.037 -0.208 0.000 0.613 105 A CB -0.778 18.120 19.000 -0.170 0.000 0.829 105 A HN 0.233 nan 8.150 nan 0.000 0.442 106 V N -1.843 117.950 119.914 -0.202 0.000 2.407 106 V HA -0.191 3.929 4.120 0.000 0.000 0.248 106 V C 2.341 178.170 176.094 -0.442 0.000 1.055 106 V CA 1.951 64.155 62.300 -0.160 0.000 1.049 106 V CB -1.145 30.703 31.823 0.042 0.000 0.662 106 V HN 0.362 nan 8.190 nan 0.000 0.455 107 L N 0.499 121.212 121.223 -0.849 0.000 2.027 107 L HA -0.131 4.209 4.340 0.000 0.000 0.206 107 L C 2.712 179.286 176.870 -0.494 0.000 1.074 107 L CA 2.526 56.743 54.840 -1.039 0.000 0.745 107 L CB -0.910 40.418 42.059 -1.218 0.000 0.898 107 L HN 0.480 nan 8.230 nan 0.000 0.433 108 Q N -0.064 119.521 119.800 -0.359 0.000 2.135 108 Q HA -0.235 4.105 4.340 0.000 0.000 0.204 108 Q C 1.917 177.840 176.000 -0.127 0.000 0.981 108 Q CA 1.999 57.683 55.803 -0.198 0.000 0.856 108 Q CB -0.057 28.583 28.738 -0.163 0.000 0.902 108 Q HN 0.681 nan 8.270 nan 0.000 0.425 109 R N -0.521 119.908 120.500 -0.117 0.000 2.359 109 R HA 0.082 4.422 4.340 0.000 0.000 0.231 109 R C -0.198 176.094 176.300 -0.014 0.000 0.913 109 R CA 0.565 56.635 56.100 -0.049 0.000 1.075 109 R CB 0.119 30.403 30.300 -0.026 0.000 1.087 109 R HN -0.007 nan 8.270 nan 0.000 0.515 110 D N 2.396 122.777 120.400 -0.032 0.000 2.686 110 D HA -0.210 4.430 4.640 0.000 0.000 0.235 110 D C -0.839 175.561 176.300 0.167 0.000 1.160 110 D CA 0.946 55.004 54.000 0.096 0.000 0.645 110 D CB -0.812 40.051 40.800 0.105 0.000 1.039 110 D HN 0.722 nan 8.370 nan 0.000 0.423 111 E N 0.910 121.212 120.200 0.170 0.000 2.104 111 E HA 0.081 4.431 4.350 0.000 0.000 0.278 111 E C 0.011 176.756 176.600 0.242 0.000 1.127 111 E CA -0.355 56.142 56.400 0.163 0.000 0.897 111 E CB 0.387 30.162 29.700 0.124 0.000 1.043 111 E HN 0.212 nan 8.360 nan 0.000 0.410 112 R N 3.472 124.047 120.500 0.126 0.000 3.171 112 R HA 0.147 4.487 4.340 0.000 0.000 0.241 112 R C -0.415 175.885 176.300 0.001 0.000 1.421 112 R CA -0.244 55.879 56.100 0.038 0.000 1.444 112 R CB 0.385 30.673 30.300 -0.020 0.000 1.247 112 R HN 0.420 nan 8.270 nan 0.000 0.636 113 S N -0.913 114.808 115.700 0.034 0.000 2.677 113 S HA 0.212 4.682 4.470 0.000 0.000 0.304 113 S C 0.839 175.450 174.600 0.018 0.000 1.108 113 S CA -0.957 57.240 58.200 -0.004 0.000 0.944 113 S CB 2.217 65.403 63.200 -0.024 0.000 1.127 113 S HN 0.332 nan 8.310 nan 0.000 0.511 114 E N 1.360 121.544 120.200 -0.026 0.000 2.110 114 E HA -0.174 4.176 4.350 0.000 0.000 0.193 114 E C 2.146 178.790 176.600 0.073 0.000 0.988 114 E CA 1.931 58.331 56.400 0.000 0.000 0.804 114 E CB -0.264 29.393 29.700 -0.073 0.000 0.745 114 E HN 0.749 nan 8.360 nan 0.000 0.458 115 R N 0.023 120.525 120.500 0.004 0.000 2.092 115 R HA 0.037 4.377 4.340 0.000 0.000 0.231 115 R C 2.279 178.774 176.300 0.325 0.000 1.119 115 R CA 1.368 57.505 56.100 0.063 0.000 0.970 115 R CB -0.628 29.486 30.300 -0.310 0.000 0.864 115 R HN 0.132 nan 8.270 nan 0.000 0.440 116 A N 1.131 124.123 122.820 0.288 0.000 1.930 116 A HA -0.129 4.191 4.320 0.000 0.000 0.217 116 A C 1.988 179.769 177.584 0.327 0.000 1.175 116 A CA 1.059 53.346 52.037 0.416 0.000 0.627 116 A CB -0.696 18.548 19.000 0.407 0.000 0.815 116 A HN 0.463 nan 8.150 nan 0.000 0.443 117 F N 0.984 120.976 119.950 0.069 0.000 2.069 117 F HA -0.174 4.353 4.527 0.000 0.000 0.298 117 F C 2.132 177.912 175.800 -0.033 0.000 1.113 117 F CA 2.210 60.194 58.000 -0.026 0.000 1.214 117 F CB -0.278 38.670 39.000 -0.087 0.000 0.978 117 F HN 0.133 nan 8.300 nan 0.000 0.474 118 K N -0.199 120.182 120.400 -0.032 0.000 2.147 118 K HA -0.176 4.144 4.320 0.000 0.000 0.205 118 K C 1.960 178.524 176.600 -0.061 0.000 1.049 118 K CA 1.418 57.623 56.287 -0.136 0.000 0.936 118 K CB -0.596 31.909 32.500 0.008 0.000 0.722 118 K HN 0.293 nan 8.250 nan 0.000 0.446 119 L N 1.628 122.907 121.223 0.093 0.000 2.083 119 L HA -0.178 4.162 4.340 0.000 0.000 0.209 119 L C 2.321 179.077 176.870 -0.191 0.000 1.083 119 L CA 2.225 57.063 54.840 -0.004 0.000 0.752 119 L CB -1.086 40.972 42.059 -0.003 0.000 0.899 119 L HN 0.298 nan 8.230 nan 0.000 0.433 120 T N -2.711 111.737 114.554 -0.177 0.000 2.833 120 T HA -0.260 4.090 4.350 0.000 0.000 0.269 120 T C 2.068 176.485 174.700 -0.471 0.000 1.054 120 T CA 1.310 63.216 62.100 -0.324 0.000 1.135 120 T CB -0.623 68.109 68.868 -0.226 0.000 0.869 120 T HN 0.512 nan 8.240 nan 0.000 0.466 121 R N 1.210 121.435 120.500 -0.459 0.000 2.096 121 R HA -0.129 4.211 4.340 0.000 0.000 0.235 121 R C 1.694 177.841 176.300 -0.254 0.000 1.127 121 R CA 1.901 57.764 56.100 -0.396 0.000 0.968 121 R CB -0.408 29.644 30.300 -0.413 0.000 0.861 121 R HN 0.335 nan 8.270 nan 0.000 0.440 122 D N 0.345 120.610 120.400 -0.225 0.000 2.149 122 D HA -0.056 4.584 4.640 0.000 0.000 0.201 122 D C 1.752 177.855 176.300 -0.328 0.000 0.972 122 D CA 1.404 55.293 54.000 -0.185 0.000 0.835 122 D CB -0.189 40.581 40.800 -0.051 0.000 0.966 122 D HN 0.383 nan 8.370 nan 0.000 0.476 123 A N 0.598 123.108 122.820 -0.518 0.000 1.933 123 A HA -0.123 4.197 4.320 0.000 0.000 0.218 123 A C 2.327 179.631 177.584 -0.467 0.000 1.175 123 A CA 0.841 52.410 52.037 -0.779 0.000 0.628 123 A CB -0.633 17.657 19.000 -1.184 0.000 0.814 123 A HN 0.184 nan 8.150 nan 0.000 0.444 124 I N -0.928 119.368 120.570 -0.457 0.000 2.286 124 I HA -0.204 3.966 4.170 0.000 0.000 0.245 124 I C 2.520 178.544 176.117 -0.155 0.000 1.104 124 I CA 1.504 62.577 61.300 -0.378 0.000 1.397 124 I CB -0.182 37.450 38.000 -0.614 0.000 1.072 124 I HN 0.457 nan 8.210 nan 0.000 0.417 125 E N 0.897 121.013 120.200 -0.139 0.000 2.150 125 E HA -0.196 4.154 4.350 0.000 0.000 0.193 125 E C 2.308 178.890 176.600 -0.029 0.000 0.985 125 E CA 0.914 57.277 56.400 -0.061 0.000 0.814 125 E CB 0.076 29.740 29.700 -0.060 0.000 0.752 125 E HN 0.459 nan 8.360 nan 0.000 0.466 126 L N 0.163 121.348 121.223 -0.063 0.000 2.156 126 L HA -0.080 4.260 4.340 0.000 0.000 0.208 126 L C 0.929 177.903 176.870 0.173 0.000 1.095 126 L CA 0.599 55.455 54.840 0.026 0.000 0.770 126 L CB 0.071 42.030 42.059 -0.168 0.000 0.914 126 L HN 0.061 nan 8.230 nan 0.000 0.439 127 N N -0.899 117.863 118.700 0.103 0.000 2.827 127 N HA 0.208 4.948 4.740 0.000 0.000 0.240 127 N C 0.184 175.765 175.510 0.120 0.000 1.352 127 N CA 0.212 53.360 53.050 0.163 0.000 0.760 127 N CB 1.107 39.723 38.487 0.215 0.000 1.426 127 N HN 0.013 nan 8.380 nan 0.000 0.561 128 A N 1.787 124.697 122.820 0.149 0.000 2.178 128 A HA 0.126 4.446 4.320 0.000 0.000 0.218 128 A C 1.717 179.546 177.584 0.408 0.000 1.157 128 A CA 1.502 53.703 52.037 0.274 0.000 0.689 128 A CB -0.260 18.885 19.000 0.243 0.000 0.787 128 A HN 0.648 nan 8.150 nan 0.000 0.465 129 A N -0.404 122.579 122.820 0.271 0.000 2.251 129 A HA 0.090 4.410 4.320 0.000 0.000 0.209 129 A C 0.988 178.747 177.584 0.291 0.000 1.187 129 A CA -0.114 52.092 52.037 0.281 0.000 0.823 129 A CB -0.367 18.762 19.000 0.216 0.000 0.846 129 A HN 0.395 nan 8.150 nan 0.000 0.486 130 N N 1.076 119.905 118.700 0.215 0.000 2.466 130 N HA 0.048 4.788 4.740 0.000 0.000 0.263 130 N C 0.763 176.363 175.510 0.150 0.000 1.178 130 N CA -0.152 52.928 53.050 0.050 0.000 0.983 130 N CB 0.049 38.501 38.487 -0.059 0.000 1.331 130 N HN 0.554 nan 8.380 nan 0.000 0.500 131 Y N 1.785 122.258 120.300 0.288 0.000 2.315 131 Y HA -0.092 4.458 4.550 0.000 0.000 0.288 131 Y C 1.825 177.930 175.900 0.342 0.000 1.154 131 Y CA 0.919 59.225 58.100 0.344 0.000 1.229 131 Y CB -0.893 37.691 38.460 0.207 0.000 0.980 131 Y HN 0.193 nan 8.280 nan 0.000 0.540 132 T N 0.553 114.959 114.554 -0.247 0.000 2.746 132 T HA -0.150 4.200 4.350 0.000 0.000 0.267 132 T C 2.040 176.900 174.700 0.267 0.000 1.039 132 T CA 1.740 63.877 62.100 0.062 0.000 1.142 132 T CB -0.644 68.194 68.868 -0.050 0.000 0.866 132 T HN 0.297 nan 8.240 nan 0.000 0.444 133 V N -0.233 119.679 119.914 -0.002 0.000 2.343 133 V HA -0.159 3.961 4.120 0.000 0.000 0.247 133 V C 2.078 178.174 176.094 0.003 0.000 1.051 133 V CA 1.393 63.563 62.300 -0.217 0.000 1.036 133 V CB -0.730 30.650 31.823 -0.739 0.000 0.654 133 V HN 0.601 nan 8.190 nan 0.000 0.451 134 W N -0.593 120.767 121.300 0.099 0.000 2.342 134 W HA -0.180 4.480 4.660 0.000 0.000 0.297 134 W C 2.595 179.268 176.519 0.255 0.000 1.213 134 W CA 1.784 59.201 57.345 0.120 0.000 1.251 134 W CB -0.501 29.033 29.460 0.123 0.000 1.136 134 W HN 0.329 nan 8.180 nan 0.000 0.526 135 H N -1.013 118.346 119.070 0.482 0.000 2.293 135 H HA -0.237 4.319 4.556 0.000 0.000 0.300 135 H C 2.107 177.685 175.328 0.416 0.000 1.082 135 H CA 2.057 58.363 56.048 0.430 0.000 1.308 135 H CB -0.691 29.309 29.762 0.397 0.000 1.375 135 H HN 0.144 nan 8.280 nan 0.000 0.495 136 F N 1.981 122.108 119.950 0.295 0.000 2.171 136 F HA -0.126 4.401 4.527 0.000 0.000 0.300 136 F C 2.962 178.870 175.800 0.180 0.000 1.090 136 F CA 1.549 59.680 58.000 0.220 0.000 1.293 136 F CB -0.432 38.772 39.000 0.341 0.000 1.013 136 F HN 0.053 nan 8.300 nan 0.000 0.486 137 R N 0.126 120.727 120.500 0.169 0.000 2.096 137 R HA -0.124 4.216 4.340 0.000 0.000 0.235 137 R C 2.424 178.846 176.300 0.204 0.000 1.127 137 R CA 1.353 57.518 56.100 0.109 0.000 0.968 137 R CB -0.181 30.138 30.300 0.031 0.000 0.861 137 R HN 0.226 nan 8.270 nan 0.000 0.440 138 R N -0.264 120.396 120.500 0.267 0.000 2.092 138 R HA -0.058 4.282 4.340 0.000 0.000 0.231 138 R C 2.247 178.656 176.300 0.182 0.000 1.119 138 R CA 1.287 57.600 56.100 0.354 0.000 0.970 138 R CB -0.176 30.348 30.300 0.373 0.000 0.864 138 R HN 0.110 nan 8.270 nan 0.000 0.440 139 V N 1.706 121.597 119.914 -0.037 0.000 2.287 139 V HA -0.251 3.869 4.120 0.000 0.000 0.248 139 V C 2.329 178.323 176.094 -0.166 0.000 1.053 139 V CA 1.707 63.934 62.300 -0.122 0.000 1.027 139 V CB -0.406 31.309 31.823 -0.179 0.000 0.646 139 V HN 0.291 nan 8.190 nan 0.000 0.447 140 L N -0.892 120.177 121.223 -0.255 0.000 2.083 140 L HA -0.182 4.158 4.340 0.000 0.000 0.209 140 L C 2.417 179.178 176.870 -0.181 0.000 1.083 140 L CA 1.367 56.068 54.840 -0.231 0.000 0.752 140 L CB -0.559 41.396 42.059 -0.173 0.000 0.899 140 L HN 0.304 nan 8.230 nan 0.000 0.433 141 L N -0.752 120.442 121.223 -0.048 0.000 2.042 141 L HA -0.213 4.127 4.340 0.000 0.000 0.210 141 L C 2.972 179.755 176.870 -0.144 0.000 1.076 141 L CA 1.095 55.901 54.840 -0.056 0.000 0.749 141 L CB -0.474 41.733 42.059 0.248 0.000 0.893 141 L HN 0.270 nan 8.230 nan 0.000 0.432 142 R N -0.454 119.949 120.500 -0.161 0.000 2.052 142 R HA -0.012 4.328 4.340 0.000 0.000 0.226 142 R C 2.438 178.620 176.300 -0.198 0.000 1.145 142 R CA 1.390 57.336 56.100 -0.257 0.000 0.952 142 R CB -1.076 29.047 30.300 -0.295 0.000 0.847 142 R HN 0.250 nan 8.270 nan 0.000 0.431 143 S N 1.755 117.357 115.700 -0.164 0.000 2.374 143 S HA -0.068 4.402 4.470 0.000 0.000 0.227 143 S C 1.942 176.451 174.600 -0.152 0.000 1.037 143 S CA 1.130 59.246 58.200 -0.139 0.000 1.024 143 S CB -0.217 62.911 63.200 -0.121 0.000 0.861 143 S HN 0.225 nan 8.310 nan 0.000 0.456 144 L N 1.213 122.320 121.223 -0.194 0.000 2.591 144 L HA 0.136 4.476 4.340 0.000 0.000 0.228 144 L C 0.104 176.848 176.870 -0.211 0.000 1.133 144 L CA 0.048 54.761 54.840 -0.213 0.000 0.880 144 L CB -0.415 41.466 42.059 -0.297 0.000 1.033 144 L HN 0.215 nan 8.230 nan 0.000 0.450 145 Q N 0.718 120.401 119.800 -0.196 0.000 2.452 145 Q HA -0.164 4.176 4.340 0.000 0.000 0.318 145 Q C -0.388 175.506 176.000 -0.177 0.000 1.386 145 Q CA 0.837 56.537 55.803 -0.172 0.000 0.872 145 Q CB -1.160 27.496 28.738 -0.136 0.000 1.151 145 Q HN 0.365 nan 8.270 nan 0.000 0.417 146 K N 1.424 121.691 120.400 -0.222 0.000 2.270 146 K HA 0.109 4.429 4.320 0.000 0.000 0.276 146 K C 0.347 176.883 176.600 -0.107 0.000 1.023 146 K CA -0.362 55.787 56.287 -0.230 0.000 0.955 146 K CB 0.556 32.816 32.500 -0.400 0.000 0.975 146 K HN 0.167 nan 8.250 nan 0.000 0.471 147 D N 3.312 123.668 120.400 -0.073 0.000 2.412 147 D HA -0.060 4.580 4.640 0.000 0.000 0.257 147 D C 0.931 177.248 176.300 0.027 0.000 1.217 147 D CA 0.141 54.129 54.000 -0.020 0.000 0.897 147 D CB 0.643 41.436 40.800 -0.011 0.000 1.132 147 D HN 0.359 nan 8.370 nan 0.000 0.493 148 L N 3.120 124.374 121.223 0.051 0.000 2.217 148 L HA -0.145 4.195 4.340 0.000 0.000 0.211 148 L C 2.398 179.316 176.870 0.079 0.000 1.107 148 L CA 0.464 55.364 54.840 0.101 0.000 0.783 148 L CB -0.241 41.907 42.059 0.148 0.000 0.919 148 L HN 0.400 nan 8.230 nan 0.000 0.442 149 Q N 0.013 119.843 119.800 0.051 0.000 2.230 149 Q HA -0.197 4.143 4.340 0.000 0.000 0.202 149 Q C 1.973 178.001 176.000 0.046 0.000 0.963 149 Q CA 1.138 56.962 55.803 0.035 0.000 0.866 149 Q CB 0.066 28.816 28.738 0.021 0.000 0.931 149 Q HN 0.555 nan 8.270 nan 0.000 0.452 150 E N 0.548 120.784 120.200 0.060 0.000 2.072 150 E HA -0.206 4.144 4.350 0.000 0.000 0.191 150 E C 1.649 178.328 176.600 0.131 0.000 0.985 150 E CA 0.955 57.403 56.400 0.079 0.000 0.801 150 E CB 0.216 29.958 29.700 0.069 0.000 0.750 150 E HN 0.144 nan 8.360 nan 0.000 0.452 151 E N 0.041 120.334 120.200 0.155 0.000 2.150 151 E HA -0.159 4.191 4.350 0.000 0.000 0.193 151 E C 1.896 178.623 176.600 0.210 0.000 0.985 151 E CA 1.069 57.617 56.400 0.248 0.000 0.814 151 E CB -0.019 29.844 29.700 0.272 0.000 0.752 151 E HN 0.220 nan 8.360 nan 0.000 0.466 152 M N 0.535 120.187 119.600 0.086 0.000 2.117 152 M HA -0.112 4.368 4.480 0.000 0.000 0.262 152 M C 1.559 177.830 176.300 -0.047 0.000 1.065 152 M CA 1.168 56.456 55.300 -0.020 0.000 1.114 152 M CB -0.968 31.601 32.600 -0.052 0.000 1.361 152 M HN 0.144 nan 8.290 nan 0.000 0.408 153 N N -0.153 118.556 118.700 0.015 0.000 2.166 153 N HA -0.201 4.539 4.740 0.000 0.000 0.186 153 N C 1.594 177.126 175.510 0.037 0.000 1.019 153 N CA 1.191 54.246 53.050 0.009 0.000 0.856 153 N CB -0.760 37.756 38.487 0.048 0.000 0.993 153 N HN 0.428 nan 8.380 nan 0.000 0.426 154 Y N 0.999 121.291 120.300 -0.012 0.000 2.163 154 Y HA -0.074 4.476 4.550 0.000 0.000 0.288 154 Y C 2.215 178.102 175.900 -0.023 0.000 1.136 154 Y CA 0.993 59.094 58.100 0.002 0.000 1.147 154 Y CB -0.531 37.956 38.460 0.045 0.000 0.987 154 Y HN -0.064 nan 8.280 nan 0.000 0.509 155 I N 0.753 121.232 120.570 -0.151 0.000 2.361 155 I HA -0.213 3.957 4.170 0.000 0.000 0.251 155 I C 2.303 178.152 176.117 -0.447 0.000 1.133 155 I CA 1.371 62.481 61.300 -0.316 0.000 1.413 155 I CB -0.773 37.160 38.000 -0.112 0.000 1.073 155 I HN 0.515 nan 8.210 nan 0.000 0.424 156 I N -0.235 120.070 120.570 -0.443 0.000 2.394 156 I HA -0.121 4.049 4.170 0.000 0.000 0.251 156 I C 2.285 178.272 176.117 -0.217 0.000 1.136 156 I CA 1.774 62.749 61.300 -0.541 0.000 1.425 156 I CB -0.632 37.023 38.000 -0.575 0.000 1.079 156 I HN 0.070 nan 8.210 nan 0.000 0.425 157 A N 1.506 124.204 122.820 -0.203 0.000 1.897 157 A HA -0.038 4.282 4.320 0.000 0.000 0.215 157 A C 2.235 179.709 177.584 -0.185 0.000 1.181 157 A CA 1.681 53.636 52.037 -0.137 0.000 0.620 157 A CB -0.778 18.159 19.000 -0.105 0.000 0.821 157 A HN 0.486 nan 8.150 nan 0.000 0.443 158 I N 0.117 120.489 120.570 -0.330 0.000 2.226 158 I HA -0.222 3.948 4.170 0.000 0.000 0.245 158 I C 2.407 178.389 176.117 -0.225 0.000 1.100 158 I CA 1.332 62.456 61.300 -0.294 0.000 1.374 158 I CB -1.204 36.556 38.000 -0.401 0.000 1.057 158 I HN 0.295 nan 8.210 nan 0.000 0.413 159 I N 0.523 120.917 120.570 -0.294 0.000 2.226 159 I HA -0.243 3.927 4.170 0.000 0.000 0.245 159 I C 2.534 178.575 176.117 -0.128 0.000 1.100 159 I CA 1.055 62.161 61.300 -0.323 0.000 1.374 159 I CB -0.340 37.341 38.000 -0.532 0.000 1.057 159 I HN 0.208 nan 8.210 nan 0.000 0.413 160 E N 0.834 121.009 120.200 -0.041 0.000 2.118 160 E HA -0.252 4.098 4.350 0.000 0.000 0.195 160 E C 2.026 178.611 176.600 -0.024 0.000 0.992 160 E CA 1.401 57.797 56.400 -0.007 0.000 0.804 160 E CB -0.181 29.530 29.700 0.020 0.000 0.741 160 E HN 0.602 nan 8.360 nan 0.000 0.458 161 E N 0.364 120.538 120.200 -0.044 0.000 2.046 161 E HA -0.100 4.250 4.350 0.000 0.000 0.190 161 E C 0.577 177.167 176.600 -0.017 0.000 0.982 161 E CA 0.669 57.052 56.400 -0.029 0.000 0.800 161 E CB 0.133 29.810 29.700 -0.038 0.000 0.756 161 E HN 0.157 nan 8.360 nan 0.000 0.449 162 Q N 0.231 120.010 119.800 -0.035 0.000 2.965 162 Q HA 0.126 4.466 4.340 0.000 0.000 0.288 162 Q C -2.096 173.890 176.000 -0.024 0.000 0.974 162 Q CA -1.273 54.522 55.803 -0.013 0.000 0.849 162 Q CB 1.472 30.209 28.738 -0.002 0.000 1.280 162 Q HN 0.124 nan 8.270 nan 0.000 0.441 163 P HA -0.133 nan 4.420 nan 0.000 0.226 163 P C -0.124 177.342 177.300 0.277 0.000 1.153 163 P CA 0.827 64.024 63.100 0.160 0.000 0.777 163 P CB 0.327 32.126 31.700 0.165 0.000 0.794 164 K N 0.694 121.167 120.400 0.121 0.000 3.129 164 K HA 0.196 4.516 4.320 0.000 0.000 0.224 164 K C 0.198 176.733 176.600 -0.107 0.000 1.249 164 K CA -0.302 56.033 56.287 0.079 0.000 1.177 164 K CB 0.041 32.625 32.500 0.140 0.000 1.393 164 K HN 0.019 nan 8.250 nan 0.000 0.459 165 N N 0.375 118.920 118.700 -0.257 0.000 2.295 165 N HA 0.115 4.855 4.740 0.000 0.000 0.293 165 N C 0.106 175.441 175.510 -0.292 0.000 1.040 165 N CA -0.369 52.581 53.050 -0.168 0.000 0.840 165 N CB 0.941 39.404 38.487 -0.040 0.000 1.468 165 N HN 0.034 nan 8.380 nan 0.000 0.478 166 Y N 2.061 122.291 120.300 -0.118 0.000 2.200 166 Y HA -0.135 4.415 4.550 0.000 0.000 0.290 166 Y C 2.075 177.953 175.900 -0.036 0.000 1.137 166 Y CA 1.421 59.509 58.100 -0.020 0.000 1.163 166 Y CB 0.216 38.716 38.460 0.066 0.000 0.988 166 Y HN 0.585 nan 8.280 nan 0.000 0.518 167 Q N -0.179 119.643 119.800 0.036 0.000 2.084 167 Q HA -0.148 4.192 4.340 0.000 0.000 0.202 167 Q C 2.548 178.179 176.000 -0.616 0.000 0.978 167 Q CA 1.987 57.626 55.803 -0.274 0.000 0.844 167 Q CB -0.920 27.561 28.738 -0.427 0.000 0.898 167 Q HN 0.541 nan 8.270 nan 0.000 0.426 168 V N -2.950 116.609 119.914 -0.590 0.000 2.343 168 V HA -0.201 3.919 4.120 0.000 0.000 0.247 168 V C 1.618 177.390 176.094 -0.537 0.000 1.051 168 V CA 1.600 63.476 62.300 -0.707 0.000 1.036 168 V CB -1.075 30.413 31.823 -0.559 0.000 0.654 168 V HN 0.362 nan 8.190 nan 0.000 0.451 169 W N 0.096 121.213 121.300 -0.306 0.000 2.418 169 W HA 0.031 4.691 4.660 0.000 0.000 0.292 169 W C 2.688 179.081 176.519 -0.210 0.000 1.213 169 W CA 1.387 58.575 57.345 -0.262 0.000 1.283 169 W CB -0.551 28.803 29.460 -0.177 0.000 1.119 169 W HN 0.409 nan 8.180 nan 0.000 0.542 170 H N -1.424 117.637 119.070 -0.014 0.000 2.389 170 H HA -0.211 4.345 4.556 0.000 0.000 0.299 170 H C 2.056 177.284 175.328 -0.166 0.000 1.081 170 H CA 2.415 58.416 56.048 -0.079 0.000 1.345 170 H CB -0.476 29.256 29.762 -0.050 0.000 1.393 170 H HN 0.178 nan 8.280 nan 0.000 0.520 171 H N 0.194 118.998 119.070 -0.443 0.000 2.321 171 H HA -0.067 4.489 4.556 0.000 0.000 0.300 171 H C 2.611 177.679 175.328 -0.434 0.000 1.087 171 H CA 2.004 57.759 56.048 -0.489 0.000 1.319 171 H CB -0.080 29.330 29.762 -0.587 0.000 1.379 171 H HN 0.262 nan 8.280 nan 0.000 0.501 172 R N 0.237 120.534 120.500 -0.338 0.000 2.096 172 R HA -0.134 4.206 4.340 0.000 0.000 0.235 172 R C 2.539 178.702 176.300 -0.229 0.000 1.127 172 R CA 1.421 57.327 56.100 -0.324 0.000 0.968 172 R CB -0.149 29.912 30.300 -0.399 0.000 0.861 172 R HN 0.279 nan 8.270 nan 0.000 0.440 173 R N 0.189 120.554 120.500 -0.225 0.000 2.073 173 R HA -0.113 4.227 4.340 0.000 0.000 0.234 173 R C 2.100 178.165 176.300 -0.391 0.000 1.134 173 R CA 1.829 57.761 56.100 -0.281 0.000 0.952 173 R CB -0.320 29.659 30.300 -0.536 0.000 0.850 173 R HN 0.158 nan 8.270 nan 0.000 0.433 174 V N 1.783 121.313 119.914 -0.640 0.000 2.332 174 V HA -0.282 3.838 4.120 0.000 0.000 0.248 174 V C 2.481 178.058 176.094 -0.861 0.000 1.055 174 V CA 1.744 63.547 62.300 -0.829 0.000 1.038 174 V CB -0.434 30.748 31.823 -1.068 0.000 0.651 174 V HN 0.342 nan 8.190 nan 0.000 0.450 175 L N -0.591 120.229 121.223 -0.672 0.000 2.017 175 L HA -0.168 4.172 4.340 0.000 0.000 0.208 175 L C 2.510 179.335 176.870 -0.075 0.000 1.073 175 L CA 1.325 55.951 54.840 -0.356 0.000 0.745 175 L CB -0.760 41.136 42.059 -0.272 0.000 0.894 175 L HN 0.204 nan 8.230 nan 0.000 0.432 176 V N -0.037 119.870 119.914 -0.011 0.000 2.332 176 V HA -0.290 3.830 4.120 0.000 0.000 0.248 176 V C 2.401 178.659 176.094 0.274 0.000 1.055 176 V CA 1.864 64.252 62.300 0.148 0.000 1.038 176 V CB -0.513 31.489 31.823 0.297 0.000 0.651 176 V HN 0.466 nan 8.190 nan 0.000 0.450 177 E N -1.082 119.287 120.200 0.282 0.000 2.051 177 E HA -0.236 4.114 4.350 0.000 0.000 0.192 177 E C 2.135 178.942 176.600 0.344 0.000 0.991 177 E CA 1.652 58.255 56.400 0.339 0.000 0.799 177 E CB -0.212 29.623 29.700 0.225 0.000 0.748 177 E HN 0.645 nan 8.360 nan 0.000 0.449 178 W N 0.836 122.193 121.300 0.095 0.000 2.335 178 W HA -0.109 4.551 4.660 0.000 0.000 0.311 178 W C 2.039 178.591 176.519 0.056 0.000 1.213 178 W CA 0.773 58.150 57.345 0.054 0.000 1.274 178 W CB -0.882 28.584 29.460 0.010 0.000 1.148 178 W HN 0.103 nan 8.180 nan 0.000 0.498 179 L N 0.077 121.476 121.223 0.293 0.000 2.418 179 L HA -0.024 4.316 4.340 0.000 0.000 0.218 179 L C 1.117 178.080 176.870 0.155 0.000 1.125 179 L CA 0.616 55.560 54.840 0.174 0.000 0.835 179 L CB -0.637 41.492 42.059 0.117 0.000 0.953 179 L HN -0.068 nan 8.230 nan 0.000 0.454 180 K N 0.806 121.338 120.400 0.220 0.000 3.077 180 K HA -0.233 4.087 4.320 0.000 0.000 0.264 180 K C -0.351 176.352 176.600 0.172 0.000 1.008 180 K CA 0.727 57.178 56.287 0.273 0.000 0.740 180 K CB -1.336 31.291 32.500 0.211 0.000 1.273 180 K HN 0.235 nan 8.250 nan 0.000 0.477 181 D N -0.150 120.268 120.400 0.030 0.000 2.476 181 D HA 0.192 4.832 4.640 0.000 0.000 0.251 181 D C -2.112 173.999 176.300 -0.316 0.000 1.291 181 D CA -2.017 51.914 54.000 -0.115 0.000 0.939 181 D CB 1.389 42.165 40.800 -0.039 0.000 1.221 181 D HN -0.099 nan 8.370 nan 0.000 0.567 182 P HA 0.081 nan 4.420 nan 0.000 0.272 182 P C 0.801 177.904 177.300 -0.328 0.000 1.408 182 P CA -0.051 62.655 63.100 -0.656 0.000 0.996 182 P CB 0.316 31.236 31.700 -1.299 0.000 1.481 183 S N 0.237 115.808 115.700 -0.215 0.000 2.419 183 S HA -0.186 4.284 4.470 0.000 0.000 0.235 183 S C 1.742 176.293 174.600 -0.083 0.000 1.019 183 S CA 1.018 59.142 58.200 -0.127 0.000 0.982 183 S CB -0.883 62.266 63.200 -0.085 0.000 0.789 183 S HN 0.272 nan 8.310 nan 0.000 0.490 184 Q N -0.160 119.599 119.800 -0.069 0.000 2.356 184 Q HA 0.167 4.507 4.340 0.000 0.000 0.205 184 Q C 1.515 177.541 176.000 0.043 0.000 0.901 184 Q CA 0.029 55.822 55.803 -0.017 0.000 0.938 184 Q CB 0.141 28.863 28.738 -0.027 0.000 1.081 184 Q HN 0.468 nan 8.270 nan 0.000 0.517 185 E N 1.535 121.745 120.200 0.017 0.000 2.007 185 E HA -0.163 4.187 4.350 0.000 0.000 0.194 185 E C 2.056 178.713 176.600 0.096 0.000 0.999 185 E CA 1.057 57.526 56.400 0.114 0.000 0.811 185 E CB -0.375 29.355 29.700 0.051 0.000 0.762 185 E HN 0.335 nan 8.360 nan 0.000 0.450 186 L N 0.774 121.975 121.223 -0.038 0.000 2.079 186 L HA -0.206 4.134 4.340 0.000 0.000 0.210 186 L C 2.660 179.446 176.870 -0.139 0.000 1.081 186 L CA 1.558 56.318 54.840 -0.132 0.000 0.752 186 L CB -0.440 41.508 42.059 -0.185 0.000 0.896 186 L HN 0.227 nan 8.230 nan 0.000 0.433 187 E N 0.023 120.188 120.200 -0.058 0.000 2.072 187 E HA -0.230 4.120 4.350 0.000 0.000 0.190 187 E C 2.170 178.769 176.600 -0.001 0.000 0.982 187 E CA 0.814 57.191 56.400 -0.039 0.000 0.803 187 E CB -0.066 29.632 29.700 -0.004 0.000 0.755 187 E HN 0.346 nan 8.360 nan 0.000 0.453 188 F N 1.756 121.677 119.950 -0.048 0.000 2.075 188 F HA -0.173 4.354 4.527 0.000 0.000 0.297 188 F C 1.918 177.712 175.800 -0.010 0.000 1.113 188 F CA 1.621 59.602 58.000 -0.032 0.000 1.218 188 F CB -0.415 38.568 39.000 -0.029 0.000 0.984 188 F HN -0.007 nan 8.300 nan 0.000 0.472 189 I N 0.624 121.059 120.570 -0.224 0.000 2.208 189 I HA -0.340 3.830 4.170 0.000 0.000 0.245 189 I C 2.714 178.630 176.117 -0.334 0.000 1.097 189 I CA 1.331 62.461 61.300 -0.283 0.000 1.363 189 I CB -1.126 36.821 38.000 -0.089 0.000 1.051 189 I HN 0.283 nan 8.210 nan 0.000 0.413 190 A N 0.376 123.037 122.820 -0.266 0.000 1.940 190 A HA -0.317 4.003 4.320 0.000 0.000 0.219 190 A C 1.982 179.488 177.584 -0.129 0.000 1.176 190 A CA 2.421 54.364 52.037 -0.157 0.000 0.631 190 A CB -0.746 18.182 19.000 -0.121 0.000 0.814 190 A HN 0.490 nan 8.150 nan 0.000 0.446 191 D N -0.576 119.706 120.400 -0.197 0.000 2.117 191 D HA -0.119 4.521 4.640 0.000 0.000 0.198 191 D C 1.738 177.914 176.300 -0.208 0.000 0.982 191 D CA 1.110 55.008 54.000 -0.171 0.000 0.828 191 D CB -0.068 40.638 40.800 -0.158 0.000 0.967 191 D HN 0.289 nan 8.370 nan 0.000 0.464 192 I N 0.543 120.907 120.570 -0.344 0.000 2.252 192 I HA -0.176 3.994 4.170 0.000 0.000 0.245 192 I C 2.278 178.303 176.117 -0.153 0.000 1.102 192 I CA 0.859 62.013 61.300 -0.244 0.000 1.385 192 I CB -0.979 36.877 38.000 -0.239 0.000 1.064 192 I HN 0.232 nan 8.210 nan 0.000 0.414 193 L N 0.478 121.581 121.223 -0.200 0.000 2.362 193 L HA -0.165 4.175 4.340 0.000 0.000 0.219 193 L C 2.227 179.059 176.870 -0.062 0.000 1.134 193 L CA 0.807 55.542 54.840 -0.174 0.000 0.807 193 L CB -0.643 41.242 42.059 -0.290 0.000 0.927 193 L HN 0.409 nan 8.230 nan 0.000 0.447 194 N N 0.032 118.698 118.700 -0.055 0.000 2.409 194 N HA -0.154 4.586 4.740 0.000 0.000 0.179 194 N C 1.635 177.137 175.510 -0.014 0.000 1.032 194 N CA 0.798 53.836 53.050 -0.021 0.000 0.898 194 N CB 0.303 38.778 38.487 -0.019 0.000 0.971 194 N HN 0.518 nan 8.380 nan 0.000 0.441 195 Q N -0.678 119.108 119.800 -0.024 0.000 2.297 195 Q HA 0.044 4.385 4.340 0.000 0.000 0.203 195 Q C -0.469 175.539 176.000 0.013 0.000 0.931 195 Q CA 0.555 56.354 55.803 -0.006 0.000 0.885 195 Q CB 0.610 29.341 28.738 -0.012 0.000 0.991 195 Q HN 0.110 nan 8.270 nan 0.000 0.498 196 D N -0.883 119.524 120.400 0.012 0.000 2.336 196 D HA 0.276 4.916 4.640 0.000 0.000 0.248 196 D C -0.431 175.901 176.300 0.053 0.000 1.326 196 D CA -0.280 53.746 54.000 0.042 0.000 0.973 196 D CB 1.154 41.986 40.800 0.054 0.000 1.255 196 D HN 0.070 nan 8.370 nan 0.000 0.558 197 A N 3.594 126.468 122.820 0.090 0.000 2.248 197 A HA -0.039 4.281 4.320 0.000 0.000 0.210 197 A C 1.302 179.107 177.584 0.368 0.000 1.174 197 A CA 0.821 52.960 52.037 0.170 0.000 0.750 197 A CB 0.002 19.092 19.000 0.151 0.000 0.780 197 A HN 0.470 nan 8.150 nan 0.000 0.478 198 K N -0.083 120.487 120.400 0.283 0.000 2.469 198 K HA 0.091 4.411 4.320 0.000 0.000 0.204 198 K C 0.030 176.819 176.600 0.314 0.000 1.047 198 K CA -0.413 56.082 56.287 0.346 0.000 1.072 198 K CB 0.264 32.881 32.500 0.195 0.000 0.863 198 K HN 0.290 nan 8.250 nan 0.000 0.530 199 N N 1.509 120.328 118.700 0.197 0.000 2.418 199 N HA -0.112 4.628 4.740 0.000 0.000 0.277 199 N C 0.531 176.108 175.510 0.112 0.000 1.317 199 N CA 0.447 53.564 53.050 0.111 0.000 0.922 199 N CB 0.251 38.752 38.487 0.023 0.000 1.194 199 N HN 0.190 nan 8.380 nan 0.000 0.485 200 Y N 4.713 124.992 120.300 -0.035 0.000 2.165 200 Y HA -0.266 4.284 4.550 0.000 0.000 0.286 200 Y C 2.117 177.822 175.900 -0.325 0.000 1.155 200 Y CA 1.827 59.841 58.100 -0.144 0.000 1.164 200 Y CB 0.013 38.302 38.460 -0.284 0.000 0.978 200 Y HN 0.712 nan 8.280 nan 0.000 0.513 201 H N -1.341 117.572 119.070 -0.261 0.000 2.389 201 H HA -0.091 4.465 4.556 0.000 0.000 0.299 201 H C 2.322 176.958 175.328 -1.153 0.000 1.081 201 H CA 1.119 56.731 56.048 -0.728 0.000 1.345 201 H CB -0.595 28.500 29.762 -1.112 0.000 1.393 201 H HN 0.486 nan 8.280 nan 0.000 0.520 202 A N 0.948 123.191 122.820 -0.962 0.000 1.877 202 A HA -0.168 4.153 4.320 0.000 0.000 0.216 202 A C 2.259 179.505 177.584 -0.563 0.000 1.186 202 A CA 1.225 52.685 52.037 -0.963 0.000 0.620 202 A CB -1.174 17.477 19.000 -0.581 0.000 0.822 202 A HN 0.429 nan 8.150 nan 0.000 0.443 203 W N -0.304 120.784 121.300 -0.353 0.000 2.363 203 W HA -0.143 4.517 4.660 0.000 0.000 0.296 203 W C 2.653 178.968 176.519 -0.340 0.000 1.212 203 W CA 1.393 58.557 57.345 -0.303 0.000 1.260 203 W CB -0.127 29.132 29.460 -0.335 0.000 1.131 203 W HN 0.506 nan 8.180 nan 0.000 0.530 204 Q N -0.460 119.230 119.800 -0.184 0.000 2.079 204 Q HA -0.288 4.052 4.340 0.000 0.000 0.200 204 Q C 2.084 178.071 176.000 -0.023 0.000 0.974 204 Q CA 1.985 57.688 55.803 -0.166 0.000 0.840 204 Q CB -0.354 28.275 28.738 -0.183 0.000 0.898 204 Q HN 0.404 nan 8.270 nan 0.000 0.430 205 H N 0.036 119.018 119.070 -0.146 0.000 2.389 205 H HA -0.032 4.524 4.556 0.000 0.000 0.299 205 H C 2.096 177.522 175.328 0.163 0.000 1.081 205 H CA 1.866 57.948 56.048 0.057 0.000 1.345 205 H CB 0.118 29.901 29.762 0.035 0.000 1.393 205 H HN 0.121 nan 8.280 nan 0.000 0.520 206 R N 0.074 120.596 120.500 0.036 0.000 2.081 206 R HA -0.140 4.200 4.340 0.000 0.000 0.235 206 R C 2.285 178.554 176.300 -0.051 0.000 1.131 206 R CA 1.876 57.961 56.100 -0.026 0.000 0.960 206 R CB 0.007 30.268 30.300 -0.065 0.000 0.856 206 R HN 0.521 nan 8.270 nan 0.000 0.436 207 Q N -1.067 118.675 119.800 -0.095 0.000 2.084 207 Q HA -0.228 4.112 4.340 0.000 0.000 0.202 207 Q C 1.732 177.735 176.000 0.005 0.000 0.978 207 Q CA 1.705 57.362 55.803 -0.243 0.000 0.844 207 Q CB -0.258 28.067 28.738 -0.687 0.000 0.898 207 Q HN 0.479 nan 8.270 nan 0.000 0.426 208 W N 0.962 122.193 121.300 -0.115 0.000 2.355 208 W HA -0.208 4.452 4.660 0.000 0.000 0.309 208 W C 1.855 178.350 176.519 -0.039 0.000 1.206 208 W CA 1.403 58.717 57.345 -0.051 0.000 1.284 208 W CB -0.413 29.010 29.460 -0.062 0.000 1.145 208 W HN -0.179 nan 8.180 nan 0.000 0.502 209 V N 1.601 121.386 119.914 -0.215 0.000 2.255 209 V HA -0.367 3.753 4.120 0.000 0.000 0.247 209 V C 2.323 178.246 176.094 -0.285 0.000 1.051 209 V CA 2.361 64.437 62.300 -0.374 0.000 1.018 209 V CB -1.123 30.567 31.823 -0.222 0.000 0.641 209 V HN 0.260 nan 8.190 nan 0.000 0.445 210 I N -0.454 119.935 120.570 -0.302 0.000 2.163 210 I HA -0.356 3.814 4.170 0.000 0.000 0.243 210 I C 2.688 178.362 176.117 -0.738 0.000 1.085 210 I CA 2.173 63.162 61.300 -0.520 0.000 1.347 210 I CB -0.337 37.349 38.000 -0.523 0.000 1.044 210 I HN 0.410 nan 8.210 nan 0.000 0.408 211 Q N 0.576 120.107 119.800 -0.449 0.000 2.016 211 Q HA -0.209 4.131 4.340 0.000 0.000 0.200 211 Q C 2.177 178.059 176.000 -0.196 0.000 0.978 211 Q CA 1.364 57.066 55.803 -0.168 0.000 0.833 211 Q CB 0.127 28.977 28.738 0.188 0.000 0.895 211 Q HN 0.336 nan 8.270 nan 0.000 0.427 212 E N -0.243 119.704 120.200 -0.422 0.000 2.110 212 E HA -0.154 4.196 4.350 0.000 0.000 0.193 212 E C 1.359 177.521 176.600 -0.731 0.000 0.988 212 E CA 1.037 57.058 56.400 -0.631 0.000 0.804 212 E CB -0.021 29.020 29.700 -1.098 0.000 0.745 212 E HN 0.414 nan 8.360 nan 0.000 0.458 213 F N 0.001 119.726 119.950 -0.375 0.000 2.664 213 F HA 0.273 4.800 4.527 0.000 0.000 0.303 213 F C 0.312 175.991 175.800 -0.202 0.000 1.092 213 F CA -0.295 57.549 58.000 -0.260 0.000 1.305 213 F CB 0.182 39.014 39.000 -0.280 0.000 1.054 213 F HN -0.271 nan 8.300 nan 0.000 0.565 214 R N 1.004 121.430 120.500 -0.123 0.000 3.205 214 R HA -0.187 4.153 4.340 0.000 0.000 0.249 214 R C -0.627 175.585 176.300 -0.147 0.000 0.937 214 R CA 0.211 56.272 56.100 -0.065 0.000 0.641 214 R CB -2.335 28.048 30.300 0.138 0.000 1.114 214 R HN 0.350 nan 8.270 nan 0.000 0.451 215 L N -0.449 120.533 121.223 -0.401 0.000 3.029 215 L HA 0.159 4.499 4.340 0.000 0.000 0.231 215 L C 1.115 177.834 176.870 -0.252 0.000 1.327 215 L CA -0.314 54.382 54.840 -0.241 0.000 1.166 215 L CB -0.187 41.748 42.059 -0.207 0.000 1.532 215 L HN 0.336 nan 8.230 nan 0.000 0.473 216 W N -0.424 120.874 121.300 -0.005 0.000 2.518 216 W HA -0.060 4.600 4.660 0.000 0.000 0.273 216 W C 1.861 178.372 176.519 -0.014 0.000 1.247 216 W CA -0.024 57.313 57.345 -0.013 0.000 1.288 216 W CB -0.069 29.361 29.460 -0.050 0.000 1.107 216 W HN 0.316 nan 8.180 nan 0.000 0.586 217 D N 0.380 120.893 120.400 0.189 0.000 2.191 217 D HA -0.232 4.408 4.640 0.000 0.000 0.190 217 D C 1.326 177.673 176.300 0.077 0.000 1.007 217 D CA 1.540 55.603 54.000 0.106 0.000 0.865 217 D CB -0.575 40.263 40.800 0.064 0.000 0.929 217 D HN 0.287 nan 8.370 nan 0.000 0.447 218 N N -0.205 118.534 118.700 0.065 0.000 2.187 218 N HA -0.020 4.720 4.740 0.000 0.000 0.212 218 N C 1.095 176.664 175.510 0.098 0.000 1.152 218 N CA -0.016 53.071 53.050 0.062 0.000 0.872 218 N CB 0.967 39.475 38.487 0.036 0.000 1.025 218 N HN 0.093 nan 8.380 nan 0.000 0.514 219 E N 1.325 121.600 120.200 0.124 0.000 2.106 219 E HA -0.063 4.287 4.350 0.000 0.000 0.192 219 E C 1.730 178.450 176.600 0.199 0.000 0.984 219 E CA 0.661 57.173 56.400 0.187 0.000 0.806 219 E CB -0.054 29.777 29.700 0.220 0.000 0.750 219 E HN 0.115 nan 8.360 nan 0.000 0.458 220 L N 0.826 122.122 121.223 0.121 0.000 2.093 220 L HA -0.119 4.221 4.340 0.000 0.000 0.208 220 L C 2.355 179.234 176.870 0.015 0.000 1.085 220 L CA 1.898 56.762 54.840 0.041 0.000 0.755 220 L CB -0.649 41.402 42.059 -0.014 0.000 0.904 220 L HN 0.273 nan 8.230 nan 0.000 0.435 221 Q N -2.007 117.822 119.800 0.048 0.000 2.084 221 Q HA -0.290 4.050 4.340 0.000 0.000 0.202 221 Q C 2.260 178.303 176.000 0.071 0.000 0.978 221 Q CA 1.912 57.736 55.803 0.036 0.000 0.844 221 Q CB -0.389 28.379 28.738 0.050 0.000 0.898 221 Q HN 0.583 nan 8.270 nan 0.000 0.426 222 Y N 0.416 120.719 120.300 0.005 0.000 2.145 222 Y HA -0.218 4.332 4.550 0.000 0.000 0.286 222 Y C 2.042 177.957 175.900 0.025 0.000 1.145 222 Y CA 1.523 59.636 58.100 0.023 0.000 1.148 222 Y CB -0.413 38.076 38.460 0.049 0.000 0.981 222 Y HN -0.041 nan 8.280 nan 0.000 0.507 223 V N 0.577 120.504 119.914 0.020 0.000 2.287 223 V HA -0.329 3.791 4.120 0.000 0.000 0.248 223 V C 2.089 178.050 176.094 -0.221 0.000 1.053 223 V CA 2.304 64.534 62.300 -0.117 0.000 1.027 223 V CB -0.668 31.103 31.823 -0.087 0.000 0.646 223 V HN 0.397 nan 8.190 nan 0.000 0.447 224 D N -0.774 119.520 120.400 -0.177 0.000 2.144 224 D HA -0.203 4.437 4.640 0.000 0.000 0.199 224 D C 2.163 178.380 176.300 -0.138 0.000 0.984 224 D CA 1.418 55.316 54.000 -0.170 0.000 0.834 224 D CB -0.215 40.505 40.800 -0.135 0.000 0.955 224 D HN 0.551 nan 8.370 nan 0.000 0.465 225 Q N 0.262 119.975 119.800 -0.146 0.000 2.020 225 Q HA -0.120 4.220 4.340 0.000 0.000 0.202 225 Q C 2.381 178.275 176.000 -0.177 0.000 0.982 225 Q CA 0.879 56.598 55.803 -0.140 0.000 0.838 225 Q CB -0.102 28.552 28.738 -0.140 0.000 0.899 225 Q HN 0.283 nan 8.270 nan 0.000 0.423 226 L N 0.523 121.579 121.223 -0.278 0.000 2.141 226 L HA -0.170 4.170 4.340 0.000 0.000 0.209 226 L C 2.460 179.238 176.870 -0.153 0.000 1.094 226 L CA 0.685 55.393 54.840 -0.221 0.000 0.763 226 L CB -0.376 41.537 42.059 -0.243 0.000 0.908 226 L HN 0.347 nan 8.230 nan 0.000 0.437 227 L N -0.576 120.529 121.223 -0.196 0.000 2.201 227 L HA -0.179 4.161 4.340 0.000 0.000 0.212 227 L C 2.743 179.565 176.870 -0.080 0.000 1.105 227 L CA 0.886 55.613 54.840 -0.189 0.000 0.775 227 L CB -0.413 41.462 42.059 -0.307 0.000 0.913 227 L HN 0.228 nan 8.230 nan 0.000 0.440 228 K N 0.428 120.788 120.400 -0.066 0.000 2.025 228 K HA -0.157 4.163 4.320 0.000 0.000 0.207 228 K C 1.921 178.509 176.600 -0.021 0.000 1.049 228 K CA 1.380 57.649 56.287 -0.029 0.000 0.933 228 K CB -0.040 32.442 32.500 -0.029 0.000 0.714 228 K HN 0.409 nan 8.250 nan 0.000 0.438 229 E N 0.158 120.337 120.200 -0.035 0.000 2.058 229 E HA -0.162 4.188 4.350 0.000 0.000 0.194 229 E C 0.252 176.853 176.600 0.002 0.000 0.997 229 E CA 0.944 57.333 56.400 -0.017 0.000 0.801 229 E CB 0.100 29.782 29.700 -0.029 0.000 0.746 229 E HN 0.117 nan 8.360 nan 0.000 0.450 230 D N -0.537 119.864 120.400 0.002 0.000 2.337 230 D HA 0.011 4.651 4.640 0.000 0.000 0.238 230 D C -0.057 176.274 176.300 0.052 0.000 1.331 230 D CA -0.183 53.837 54.000 0.034 0.000 0.967 230 D CB 1.368 42.195 40.800 0.045 0.000 1.382 230 D HN -0.110 nan 8.370 nan 0.000 0.549 231 V N 4.419 124.381 119.914 0.079 0.000 3.026 231 V HA -0.063 4.057 4.120 0.000 0.000 0.265 231 V C 1.675 177.963 176.094 0.323 0.000 1.121 231 V CA 1.574 63.973 62.300 0.165 0.000 1.142 231 V CB -0.307 31.604 31.823 0.147 0.000 0.730 231 V HN 0.402 nan 8.190 nan 0.000 0.503 232 R N 0.287 120.907 120.500 0.199 0.000 2.317 232 R HA 0.120 4.460 4.340 0.000 0.000 0.208 232 R C 0.738 177.147 176.300 0.182 0.000 0.914 232 R CA -0.125 56.081 56.100 0.177 0.000 1.060 232 R CB -0.154 30.211 30.300 0.108 0.000 1.015 232 R HN 0.358 nan 8.270 nan 0.000 0.498 233 N N 1.624 120.435 118.700 0.184 0.000 2.421 233 N HA -0.061 4.679 4.740 0.000 0.000 0.260 233 N C 0.349 175.971 175.510 0.186 0.000 1.173 233 N CA 0.218 53.347 53.050 0.131 0.000 0.960 233 N CB 0.521 39.050 38.487 0.070 0.000 1.273 233 N HN 0.021 nan 8.380 nan 0.000 0.497 234 N N 1.623 120.409 118.700 0.144 0.000 2.289 234 N HA -0.083 4.657 4.740 0.000 0.000 0.184 234 N C 1.057 176.559 175.510 -0.013 0.000 1.016 234 N CA 1.099 54.223 53.050 0.124 0.000 0.872 234 N CB 0.272 38.783 38.487 0.040 0.000 0.973 234 N HN 0.370 nan 8.380 nan 0.000 0.433 235 S N -1.100 114.500 115.700 -0.166 0.000 2.402 235 S HA -0.046 4.424 4.470 0.000 0.000 0.229 235 S C 1.907 176.022 174.600 -0.809 0.000 1.021 235 S CA 0.818 58.687 58.200 -0.552 0.000 0.974 235 S CB -0.094 62.692 63.200 -0.689 0.000 0.800 235 S HN 0.178 nan 8.310 nan 0.000 0.484 236 V N -0.216 119.386 119.914 -0.519 0.000 2.453 236 V HA -0.103 4.017 4.120 0.000 0.000 0.247 236 V C 1.813 177.671 176.094 -0.393 0.000 1.048 236 V CA 1.161 63.159 62.300 -0.503 0.000 1.049 236 V CB -0.781 30.842 31.823 -0.332 0.000 0.672 236 V HN 0.561 nan 8.190 nan 0.000 0.457 237 W N 0.663 121.809 121.300 -0.258 0.000 2.388 237 W HA -0.147 4.513 4.660 0.000 0.000 0.294 237 W C 2.528 178.955 176.519 -0.153 0.000 1.212 237 W CA 1.669 58.864 57.345 -0.250 0.000 1.271 237 W CB -0.497 28.841 29.460 -0.203 0.000 1.126 237 W HN 0.301 nan 8.180 nan 0.000 0.535 238 N N 0.225 118.950 118.700 0.043 0.000 2.120 238 N HA -0.246 4.494 4.740 0.000 0.000 0.188 238 N C 1.728 177.276 175.510 0.063 0.000 1.024 238 N CA 1.749 54.820 53.050 0.034 0.000 0.852 238 N CB -0.352 38.069 38.487 -0.110 0.000 1.003 238 N HN 0.018 nan 8.380 nan 0.000 0.424 239 Q N 0.711 120.430 119.800 -0.136 0.000 2.124 239 Q HA -0.050 4.290 4.340 0.000 0.000 0.202 239 Q C 2.089 178.201 176.000 0.188 0.000 0.977 239 Q CA 1.346 57.154 55.803 0.008 0.000 0.850 239 Q CB -0.239 28.391 28.738 -0.180 0.000 0.901 239 Q HN 0.356 nan 8.270 nan 0.000 0.429 240 R N -1.019 119.510 120.500 0.048 0.000 2.083 240 R HA -0.213 4.127 4.340 0.000 0.000 0.237 240 R C 2.336 178.795 176.300 0.265 0.000 1.137 240 R CA 1.674 57.800 56.100 0.043 0.000 0.951 240 R CB -0.485 29.688 30.300 -0.212 0.000 0.851 240 R HN 0.493 nan 8.270 nan 0.000 0.434 241 H N -0.413 118.858 119.070 0.335 0.000 2.387 241 H HA -0.171 4.385 4.556 0.000 0.000 0.299 241 H C 1.787 177.355 175.328 0.399 0.000 1.090 241 H CA 1.828 58.187 56.048 0.517 0.000 1.332 241 H CB -0.202 29.856 29.762 0.493 0.000 1.386 241 H HN 0.252 nan 8.280 nan 0.000 0.516 242 F N 1.017 121.177 119.950 0.351 0.000 2.075 242 F HA -0.195 4.332 4.527 0.000 0.000 0.297 242 F C 2.425 178.372 175.800 0.245 0.000 1.113 242 F CA 1.464 59.642 58.000 0.296 0.000 1.218 242 F CB -0.763 38.392 39.000 0.258 0.000 0.984 242 F HN -0.061 nan 8.300 nan 0.000 0.472 243 V N 1.168 121.223 119.914 0.235 0.000 2.233 243 V HA -0.340 3.780 4.120 0.000 0.000 0.247 243 V C 2.474 178.451 176.094 -0.195 0.000 1.050 243 V CA 2.394 64.755 62.300 0.101 0.000 1.010 243 V CB -0.743 31.199 31.823 0.199 0.000 0.637 243 V HN 0.390 nan 8.190 nan 0.000 0.444 244 I N 0.079 120.541 120.570 -0.180 0.000 2.208 244 I HA -0.239 3.931 4.170 0.000 0.000 0.245 244 I C 2.579 178.384 176.117 -0.520 0.000 1.097 244 I CA 1.722 62.775 61.300 -0.412 0.000 1.363 244 I CB -0.521 37.131 38.000 -0.579 0.000 1.051 244 I HN 0.247 nan 8.210 nan 0.000 0.413 245 S N 0.737 116.213 115.700 -0.374 0.000 2.383 245 S HA -0.134 4.336 4.470 0.000 0.000 0.229 245 S C 1.560 175.950 174.600 -0.349 0.000 1.030 245 S CA 1.282 59.325 58.200 -0.262 0.000 1.002 245 S CB -0.341 62.821 63.200 -0.064 0.000 0.829 245 S HN 0.483 nan 8.310 nan 0.000 0.467 246 N N 0.661 119.030 118.700 -0.550 0.000 2.336 246 N HA 0.047 4.787 4.740 0.000 0.000 0.189 246 N C 1.210 176.176 175.510 -0.907 0.000 1.113 246 N CA 0.910 53.496 53.050 -0.774 0.000 0.858 246 N CB 0.400 38.186 38.487 -1.168 0.000 0.970 246 N HN 0.612 nan 8.380 nan 0.000 0.471 247 T N -2.002 112.135 114.554 -0.696 0.000 3.422 247 T HA -0.016 4.334 4.350 0.000 0.000 0.192 247 T C 2.058 176.535 174.700 -0.371 0.000 0.857 247 T CA 0.851 62.616 62.100 -0.559 0.000 1.400 247 T CB -0.746 67.852 68.868 -0.449 0.000 1.864 247 T HN 0.037 nan 8.240 nan 0.000 0.415 248 T N -0.603 113.756 114.554 -0.325 0.000 2.942 248 T HA 0.435 4.785 4.350 0.000 0.000 0.265 248 T C 1.446 175.988 174.700 -0.264 0.000 1.062 248 T CA 0.750 62.694 62.100 -0.260 0.000 1.139 248 T CB -1.216 67.509 68.868 -0.239 0.000 0.883 248 T HN 1.633 nan 8.240 nan 0.000 0.468 249 G N 0.243 108.831 108.800 -0.353 0.000 2.756 249 G HA2 -0.153 3.807 3.960 0.000 0.000 0.678 249 G HA3 -0.153 3.807 3.960 0.000 0.000 0.678 249 G C -0.254 174.425 174.900 -0.369 0.000 1.349 249 G CA -0.220 44.705 45.100 -0.292 0.000 0.847 249 G HN 0.343 nan 8.290 nan 0.000 0.548 250 Y N 0.231 120.468 120.300 -0.106 0.000 2.458 250 Y HA 0.303 4.853 4.550 0.000 0.000 0.256 250 Y C 2.758 178.634 175.900 -0.040 0.000 1.159 250 Y CA 0.958 59.010 58.100 -0.080 0.000 1.261 250 Y CB 0.905 39.310 38.460 -0.092 0.000 1.119 250 Y HN 0.446 nan 8.280 nan 0.000 0.524 251 S N -0.556 115.187 115.700 0.070 0.000 2.414 251 S HA -0.147 4.323 4.470 0.000 0.000 0.227 251 S C 0.449 175.068 174.600 0.032 0.000 1.022 251 S CA 0.446 58.680 58.200 0.056 0.000 0.958 251 S CB -0.343 62.875 63.200 0.030 0.000 0.797 251 S HN 0.452 nan 8.310 nan 0.000 0.493 252 D N 1.282 121.677 120.400 -0.008 0.000 2.426 252 D HA 0.008 4.648 4.640 0.000 0.000 0.261 252 D C 1.199 177.503 176.300 0.007 0.000 1.245 252 D CA 0.135 54.124 54.000 -0.018 0.000 0.917 252 D CB 0.481 41.247 40.800 -0.057 0.000 1.123 252 D HN 0.103 nan 8.370 nan 0.000 0.508 253 R N 3.308 123.822 120.500 0.023 0.000 2.105 253 R HA -0.196 4.144 4.340 0.000 0.000 0.239 253 R C 2.038 178.354 176.300 0.027 0.000 1.135 253 R CA 1.313 57.438 56.100 0.041 0.000 0.967 253 R CB -0.289 30.038 30.300 0.046 0.000 0.861 253 R HN 0.561 nan 8.270 nan 0.000 0.442 254 A N 0.658 123.483 122.820 0.008 0.000 1.933 254 A HA -0.100 4.220 4.320 0.000 0.000 0.218 254 A C 2.364 179.945 177.584 -0.005 0.000 1.175 254 A CA 1.273 53.311 52.037 0.001 0.000 0.628 254 A CB -0.378 18.615 19.000 -0.011 0.000 0.814 254 A HN 0.109 nan 8.150 nan 0.000 0.444 255 V N -0.382 119.519 119.914 -0.021 0.000 2.283 255 V HA -0.200 3.920 4.120 0.000 0.000 0.243 255 V C 2.450 178.553 176.094 0.014 0.000 1.039 255 V CA 1.835 64.111 62.300 -0.040 0.000 1.016 255 V CB -0.785 30.970 31.823 -0.114 0.000 0.650 255 V HN 0.586 nan 8.190 nan 0.000 0.449 256 L N 0.757 122.010 121.223 0.050 0.000 2.013 256 L HA -0.256 4.084 4.340 0.000 0.000 0.212 256 L C 2.495 179.397 176.870 0.053 0.000 1.073 256 L CA 2.751 57.651 54.840 0.100 0.000 0.753 256 L CB -0.760 41.352 42.059 0.087 0.000 0.890 256 L HN 0.588 nan 8.230 nan 0.000 0.432 257 E N -0.623 119.598 120.200 0.035 0.000 2.051 257 E HA -0.296 4.054 4.350 0.000 0.000 0.192 257 E C 2.461 179.085 176.600 0.041 0.000 0.991 257 E CA 1.387 57.801 56.400 0.025 0.000 0.799 257 E CB -0.406 29.309 29.700 0.026 0.000 0.748 257 E HN 0.482 nan 8.360 nan 0.000 0.449 258 R N 0.158 120.685 120.500 0.044 0.000 2.091 258 R HA -0.189 4.151 4.340 0.000 0.000 0.238 258 R C 2.008 178.377 176.300 0.114 0.000 1.136 258 R CA 1.756 57.890 56.100 0.056 0.000 0.959 258 R CB -0.096 30.215 30.300 0.018 0.000 0.856 258 R HN 0.227 nan 8.270 nan 0.000 0.437 259 E N 0.079 120.361 120.200 0.137 0.000 2.047 259 E HA -0.124 4.226 4.350 0.000 0.000 0.191 259 E C 2.096 178.854 176.600 0.264 0.000 0.987 259 E CA 1.189 57.744 56.400 0.258 0.000 0.799 259 E CB -0.313 29.584 29.700 0.328 0.000 0.752 259 E HN 0.192 nan 8.360 nan 0.000 0.449 260 V N 1.210 121.193 119.914 0.116 0.000 2.407 260 V HA -0.245 3.875 4.120 0.000 0.000 0.248 260 V C 2.487 178.602 176.094 0.034 0.000 1.055 260 V CA 1.649 63.968 62.300 0.031 0.000 1.049 260 V CB -0.445 31.336 31.823 -0.070 0.000 0.662 260 V HN 0.173 nan 8.190 nan 0.000 0.455 261 Q N -0.664 119.171 119.800 0.060 0.000 2.050 261 Q HA -0.227 4.113 4.340 0.000 0.000 0.202 261 Q C 2.084 178.130 176.000 0.076 0.000 0.980 261 Q CA 2.143 57.971 55.803 0.042 0.000 0.840 261 Q CB -0.603 28.168 28.738 0.055 0.000 0.898 261 Q HN 0.735 nan 8.270 nan 0.000 0.424 262 Y N 0.208 120.527 120.300 0.032 0.000 2.128 262 Y HA -0.251 4.299 4.550 0.000 0.000 0.284 262 Y C 2.121 178.070 175.900 0.082 0.000 1.154 262 Y CA 2.239 60.371 58.100 0.053 0.000 1.149 262 Y CB -0.532 37.975 38.460 0.078 0.000 0.976 262 Y HN 0.134 nan 8.280 nan 0.000 0.505 263 T N 1.158 115.821 114.554 0.182 0.000 2.746 263 T HA -0.175 4.175 4.350 0.000 0.000 0.267 263 T C 2.035 176.617 174.700 -0.198 0.000 1.039 263 T CA 1.731 63.874 62.100 0.072 0.000 1.142 263 T CB -0.547 68.445 68.868 0.207 0.000 0.866 263 T HN 0.313 nan 8.240 nan 0.000 0.444 264 L N 0.649 121.752 121.223 -0.200 0.000 2.141 264 L HA -0.067 4.273 4.340 0.000 0.000 0.209 264 L C 2.823 179.530 176.870 -0.271 0.000 1.094 264 L CA 1.067 55.731 54.840 -0.293 0.000 0.763 264 L CB -0.422 41.499 42.059 -0.229 0.000 0.908 264 L HN 0.181 nan 8.230 nan 0.000 0.437 265 E N 0.157 120.228 120.200 -0.216 0.000 2.077 265 E HA -0.208 4.142 4.350 0.000 0.000 0.193 265 E C 2.195 178.653 176.600 -0.238 0.000 0.989 265 E CA 1.425 57.702 56.400 -0.207 0.000 0.800 265 E CB -0.009 29.587 29.700 -0.174 0.000 0.746 265 E HN 0.185 nan 8.360 nan 0.000 0.452 266 M N -0.141 119.280 119.600 -0.299 0.000 2.175 266 M HA -0.048 4.432 4.480 0.000 0.000 0.264 266 M C 2.377 178.559 176.300 -0.197 0.000 1.063 266 M CA 1.081 56.244 55.300 -0.229 0.000 1.119 266 M CB -0.786 31.713 32.600 -0.168 0.000 1.377 266 M HN 0.187 nan 8.290 nan 0.000 0.415 267 I N 0.038 120.422 120.570 -0.310 0.000 2.226 267 I HA -0.334 3.836 4.170 0.000 0.000 0.245 267 I C 2.418 178.409 176.117 -0.210 0.000 1.100 267 I CA 1.273 62.352 61.300 -0.368 0.000 1.374 267 I CB -0.408 37.157 38.000 -0.725 0.000 1.057 267 I HN 0.329 nan 8.210 nan 0.000 0.413 268 K N 0.265 120.507 120.400 -0.263 0.000 2.063 268 K HA -0.190 4.130 4.320 0.000 0.000 0.208 268 K C 2.041 178.609 176.600 -0.052 0.000 1.048 268 K CA 1.282 57.395 56.287 -0.290 0.000 0.928 268 K CB -0.200 32.101 32.500 -0.331 0.000 0.713 268 K HN 0.148 nan 8.250 nan 0.000 0.442 269 L N 0.085 121.279 121.223 -0.049 0.000 2.093 269 L HA -0.088 4.252 4.340 0.000 0.000 0.208 269 L C 0.884 177.789 176.870 0.059 0.000 1.085 269 L CA 1.332 56.180 54.840 0.013 0.000 0.755 269 L CB 0.090 42.139 42.059 -0.018 0.000 0.904 269 L HN -0.135 nan 8.230 nan 0.000 0.435 270 V N -0.620 119.323 119.914 0.049 0.000 2.467 270 V HA 0.216 4.336 4.120 0.000 0.000 0.260 270 V C -1.718 174.452 176.094 0.127 0.000 0.963 270 V CA -0.810 61.550 62.300 0.101 0.000 0.856 270 V CB 0.964 32.840 31.823 0.089 0.000 1.087 270 V HN 0.051 nan 8.190 nan 0.000 0.467 271 P HA -0.168 nan 4.420 nan 0.000 0.217 271 P C 0.896 178.296 177.300 0.167 0.000 1.148 271 P CA 1.658 64.856 63.100 0.164 0.000 0.834 271 P CB 0.088 31.835 31.700 0.080 0.000 0.783 272 H N -3.400 115.864 119.070 0.323 0.000 2.529 272 H HA 0.130 4.686 4.556 0.000 0.000 0.277 272 H C 0.500 175.983 175.328 0.258 0.000 1.004 272 H CA -0.318 55.954 56.048 0.373 0.000 1.167 272 H CB -0.538 29.387 29.762 0.273 0.000 1.445 272 H HN -0.007 nan 8.280 nan 0.000 0.554 273 N N 1.619 120.454 118.700 0.226 0.000 2.399 273 N HA -0.077 4.663 4.740 0.000 0.000 0.259 273 N C 1.087 176.549 175.510 -0.079 0.000 1.160 273 N CA 0.163 53.252 53.050 0.066 0.000 0.946 273 N CB 0.604 39.115 38.487 0.041 0.000 1.156 273 N HN 0.391 nan 8.380 nan 0.000 0.489 274 E N 2.146 122.162 120.200 -0.307 0.000 2.204 274 E HA -0.163 4.187 4.350 0.000 0.000 0.195 274 E C 0.834 177.252 176.600 -0.302 0.000 0.990 274 E CA 0.885 56.951 56.400 -0.556 0.000 0.821 274 E CB 0.247 29.608 29.700 -0.565 0.000 0.750 274 E HN 0.630 nan 8.360 nan 0.000 0.477 275 S N 0.141 115.654 115.700 -0.312 0.000 2.368 275 S HA -0.147 4.323 4.470 0.000 0.000 0.225 275 S C 1.988 176.077 174.600 -0.852 0.000 1.030 275 S CA 0.951 58.850 58.200 -0.501 0.000 0.999 275 S CB -0.190 62.702 63.200 -0.513 0.000 0.844 275 S HN 0.491 nan 8.310 nan 0.000 0.459 276 A N 0.472 122.746 122.820 -0.910 0.000 1.902 276 A HA -0.129 4.191 4.320 0.000 0.000 0.217 276 A C 1.833 179.091 177.584 -0.543 0.000 1.181 276 A CA 1.338 52.762 52.037 -1.021 0.000 0.623 276 A CB -1.057 17.529 19.000 -0.691 0.000 0.818 276 A HN 0.673 nan 8.150 nan 0.000 0.443 277 W N 0.372 121.487 121.300 -0.308 0.000 2.358 277 W HA -0.147 4.513 4.660 0.000 0.000 0.303 277 W C 2.139 178.621 176.519 -0.063 0.000 1.208 277 W CA 1.220 58.509 57.345 -0.094 0.000 1.274 277 W CB -0.306 29.099 29.460 -0.092 0.000 1.138 277 W HN 0.327 nan 8.180 nan 0.000 0.515 278 N N -0.965 117.756 118.700 0.035 0.000 2.188 278 N HA -0.215 4.525 4.740 0.000 0.000 0.184 278 N C 1.362 176.865 175.510 -0.011 0.000 1.018 278 N CA 1.367 54.406 53.050 -0.019 0.000 0.858 278 N CB -1.098 37.344 38.487 -0.075 0.000 0.989 278 N HN 0.202 nan 8.380 nan 0.000 0.426 279 Y N 1.291 121.465 120.300 -0.209 0.000 2.163 279 Y HA -0.087 4.463 4.550 0.000 0.000 0.288 279 Y C 2.216 178.093 175.900 -0.038 0.000 1.136 279 Y CA 0.931 58.964 58.100 -0.112 0.000 1.147 279 Y CB -0.635 37.733 38.460 -0.154 0.000 0.987 279 Y HN -0.008 nan 8.280 nan 0.000 0.509 280 L N 1.171 122.378 121.223 -0.028 0.000 2.013 280 L HA -0.237 4.103 4.340 0.000 0.000 0.212 280 L C 2.470 179.368 176.870 0.046 0.000 1.073 280 L CA 2.410 57.236 54.840 -0.024 0.000 0.753 280 L CB -0.886 41.194 42.059 0.036 0.000 0.890 280 L HN 0.276 nan 8.230 nan 0.000 0.432 281 K N -1.093 119.370 120.400 0.106 0.000 2.057 281 K HA -0.095 4.225 4.320 0.000 0.000 0.206 281 K C 2.000 178.518 176.600 -0.137 0.000 1.050 281 K CA 1.184 57.417 56.287 -0.090 0.000 0.935 281 K CB -0.551 31.745 32.500 -0.339 0.000 0.715 281 K HN 0.494 nan 8.250 nan 0.000 0.439 282 G N 2.074 110.778 108.800 -0.159 0.000 2.422 282 G HA2 -0.226 3.734 3.960 0.000 0.000 0.218 282 G HA3 -0.226 3.734 3.960 0.000 0.000 0.218 282 G C 1.492 176.245 174.900 -0.245 0.000 1.146 282 G CA 1.109 46.098 45.100 -0.186 0.000 0.769 282 G HN 0.537 nan 8.290 nan 0.000 0.547 283 I N -2.411 117.922 120.570 -0.395 0.000 3.251 283 I HA 0.267 4.437 4.170 0.000 0.000 0.277 283 I C 1.963 177.898 176.117 -0.302 0.000 1.268 283 I CA 0.681 61.674 61.300 -0.512 0.000 1.449 283 I CB -0.037 37.482 38.000 -0.802 0.000 1.083 283 I HN 0.087 nan 8.210 nan 0.000 0.464 284 L N 0.822 121.929 121.223 -0.193 0.000 2.537 284 L HA 0.088 4.428 4.340 0.000 0.000 0.224 284 L C 2.715 179.602 176.870 0.030 0.000 1.065 284 L CA 0.365 55.142 54.840 -0.106 0.000 0.860 284 L CB -0.406 41.566 42.059 -0.144 0.000 1.086 284 L HN 0.273 nan 8.230 nan 0.000 0.482 285 Q N 0.274 120.065 119.800 -0.015 0.000 2.181 285 Q HA -0.249 4.091 4.340 0.000 0.000 0.205 285 Q C 1.051 177.068 176.000 0.028 0.000 0.980 285 Q CA 1.955 57.761 55.803 0.004 0.000 0.862 285 Q CB -0.292 28.416 28.738 -0.049 0.000 0.905 285 Q HN 0.341 nan 8.270 nan 0.000 0.429 286 D N 0.603 121.014 120.400 0.018 0.000 2.117 286 D HA -0.081 4.559 4.640 0.000 0.000 0.198 286 D C 1.961 178.297 176.300 0.059 0.000 0.982 286 D CA 0.858 54.877 54.000 0.032 0.000 0.828 286 D CB 0.007 40.821 40.800 0.023 0.000 0.967 286 D HN 0.192 nan 8.370 nan 0.000 0.464 287 R N -0.085 120.475 120.500 0.100 0.000 2.193 287 R HA 0.209 4.549 4.340 0.000 0.000 0.213 287 R C 0.835 177.191 176.300 0.092 0.000 1.055 287 R CA 0.662 56.829 56.100 0.112 0.000 0.995 287 R CB -0.302 30.114 30.300 0.194 0.000 0.893 287 R HN 0.194 nan 8.270 nan 0.000 0.459 288 G N 0.086 108.965 108.800 0.131 0.000 3.226 288 G HA2 -0.132 3.828 3.960 0.000 0.000 0.685 288 G HA3 -0.132 3.828 3.960 0.000 0.000 0.685 288 G C 0.364 175.376 174.900 0.186 0.000 1.207 288 G CA -0.703 44.459 45.100 0.103 0.000 0.877 288 G HN 0.099 nan 8.290 nan 0.000 0.585 289 L N 1.594 122.922 121.223 0.176 0.000 2.083 289 L HA -0.101 4.239 4.340 0.000 0.000 0.209 289 L C 3.111 180.112 176.870 0.218 0.000 1.083 289 L CA 2.139 57.129 54.840 0.250 0.000 0.752 289 L CB -0.444 41.734 42.059 0.199 0.000 0.899 289 L HN 0.865 nan 8.230 nan 0.000 0.433 290 S N -0.338 115.428 115.700 0.109 0.000 2.474 290 S HA -0.220 4.250 4.470 0.000 0.000 0.235 290 S C 1.984 176.567 174.600 -0.027 0.000 0.997 290 S CA 0.649 58.882 58.200 0.054 0.000 0.949 290 S CB -0.487 62.732 63.200 0.031 0.000 0.766 290 S HN 0.414 nan 8.310 nan 0.000 0.517 291 R N 0.373 120.795 120.500 -0.130 0.000 2.285 291 R HA -0.031 4.309 4.340 0.000 0.000 0.213 291 R C -0.539 175.374 176.300 -0.645 0.000 1.068 291 R CA 0.733 56.583 56.100 -0.417 0.000 1.004 291 R CB -0.080 29.874 30.300 -0.577 0.000 0.873 291 R HN 0.567 nan 8.270 nan 0.000 0.467 292 Y N 0.564 120.879 120.300 0.025 0.000 2.863 292 Y HA 0.320 4.870 4.550 0.000 0.000 0.348 292 Y C -1.592 174.317 175.900 0.016 0.000 1.028 292 Y CA -2.607 55.504 58.100 0.019 0.000 1.213 292 Y CB 1.457 39.929 38.460 0.021 0.000 1.120 292 Y HN 0.041 nan 8.280 nan 0.000 0.598 293 P HA -0.204 nan 4.420 nan 0.000 0.217 293 P C 0.604 177.941 177.300 0.062 0.000 1.148 293 P CA 1.535 64.671 63.100 0.059 0.000 0.828 293 P CB 0.591 32.308 31.700 0.029 0.000 0.783 294 N N -0.508 118.234 118.700 0.070 0.000 2.396 294 N HA -0.059 4.681 4.740 0.000 0.000 0.180 294 N C 1.760 177.284 175.510 0.024 0.000 1.028 294 N CA 0.259 53.336 53.050 0.044 0.000 0.893 294 N CB -0.980 37.531 38.487 0.041 0.000 0.967 294 N HN 0.103 nan 8.380 nan 0.000 0.440 295 L N 0.896 122.143 121.223 0.041 0.000 1.989 295 L HA -0.109 4.231 4.340 0.000 0.000 0.211 295 L C 2.031 178.871 176.870 -0.049 0.000 1.071 295 L CA 1.309 56.138 54.840 -0.017 0.000 0.749 295 L CB -1.015 41.056 42.059 0.019 0.000 0.890 295 L HN 0.096 nan 8.230 nan 0.000 0.431 296 L N 0.400 121.615 121.223 -0.014 0.000 1.971 296 L HA -0.284 4.056 4.340 0.000 0.000 0.215 296 L C 2.325 179.184 176.870 -0.019 0.000 1.072 296 L CA 2.132 56.953 54.840 -0.031 0.000 0.758 296 L CB -1.427 40.633 42.059 0.002 0.000 0.889 296 L HN 0.451 nan 8.230 nan 0.000 0.433 297 N N -0.139 118.565 118.700 0.006 0.000 2.037 297 N HA -0.260 4.480 4.740 0.000 0.000 0.196 297 N C 1.785 177.291 175.510 -0.006 0.000 1.034 297 N CA 2.057 55.113 53.050 0.010 0.000 0.861 297 N CB -0.569 37.927 38.487 0.015 0.000 1.039 297 N HN 0.614 nan 8.380 nan 0.000 0.427 298 Q N 0.367 120.152 119.800 -0.025 0.000 2.124 298 Q HA -0.018 4.322 4.340 0.000 0.000 0.202 298 Q C 2.302 178.270 176.000 -0.052 0.000 0.977 298 Q CA 0.788 56.565 55.803 -0.043 0.000 0.850 298 Q CB -0.147 28.552 28.738 -0.064 0.000 0.901 298 Q HN 0.408 nan 8.270 nan 0.000 0.429 299 L N 0.251 121.434 121.223 -0.067 0.000 2.056 299 L HA -0.177 4.163 4.340 0.000 0.000 0.207 299 L C 2.291 179.162 176.870 0.002 0.000 1.078 299 L CA 0.857 55.669 54.840 -0.046 0.000 0.749 299 L CB -0.416 41.589 42.059 -0.091 0.000 0.901 299 L HN 0.270 nan 8.230 nan 0.000 0.433 300 L N -0.361 120.862 121.223 -0.000 0.000 2.187 300 L HA -0.231 4.109 4.340 0.000 0.000 0.213 300 L C 1.883 178.771 176.870 0.030 0.000 1.100 300 L CA 0.899 55.752 54.840 0.022 0.000 0.765 300 L CB -0.576 41.501 42.059 0.031 0.000 0.904 300 L HN 0.289 nan 8.230 nan 0.000 0.437 301 D N -0.147 120.266 120.400 0.022 0.000 2.348 301 D HA -0.056 4.584 4.640 0.000 0.000 0.216 301 D C 2.128 178.465 176.300 0.061 0.000 0.970 301 D CA 0.917 54.935 54.000 0.031 0.000 0.889 301 D CB 0.220 41.029 40.800 0.014 0.000 0.912 301 D HN 0.366 nan 8.370 nan 0.000 0.524 302 L N 0.145 121.411 121.223 0.071 0.000 2.513 302 L HA 0.033 4.373 4.340 0.000 0.000 0.222 302 L C 2.276 179.238 176.870 0.154 0.000 1.096 302 L CA 0.003 54.931 54.840 0.148 0.000 0.857 302 L CB 0.007 42.123 42.059 0.095 0.000 1.026 302 L HN -0.147 nan 8.230 nan 0.000 0.469 303 Q N 0.783 120.635 119.800 0.087 0.000 2.142 303 Q HA -0.222 4.118 4.340 0.000 0.000 0.213 303 Q C -0.424 175.602 176.000 0.045 0.000 1.004 303 Q CA 2.335 58.171 55.803 0.054 0.000 0.883 303 Q CB -1.225 27.533 28.738 0.033 0.000 0.939 303 Q HN 0.473 nan 8.270 nan 0.000 0.413 304 P HA -0.071 nan 4.420 nan 0.000 0.206 304 P C 1.176 178.470 177.300 -0.012 0.000 1.209 304 P CA 1.745 64.855 63.100 0.016 0.000 0.923 304 P CB -0.425 31.285 31.700 0.015 0.000 0.761 305 S N -1.910 113.763 115.700 -0.046 0.000 2.603 305 S HA -0.065 4.405 4.470 0.000 0.000 0.229 305 S C 0.366 174.670 174.600 -0.494 0.000 0.972 305 S CA 0.415 58.475 58.200 -0.233 0.000 0.935 305 S CB -1.174 61.856 63.200 -0.283 0.000 0.769 305 S HN 0.376 nan 8.310 nan 0.000 0.536 306 H N -0.221 118.867 119.070 0.029 0.000 3.204 306 H HA 0.416 4.972 4.556 0.000 0.000 0.240 306 H C -0.078 175.262 175.328 0.020 0.000 1.259 306 H CA -0.300 55.768 56.048 0.033 0.000 0.991 306 H CB 0.138 29.928 29.762 0.047 0.000 2.583 306 H HN 0.234 nan 8.280 nan 0.000 0.638 307 S N 1.367 117.110 115.700 0.073 0.000 2.600 307 S HA 0.562 5.032 4.470 0.000 0.000 0.265 307 S C 0.314 174.875 174.600 -0.065 0.000 1.325 307 S CA 0.360 58.568 58.200 0.014 0.000 1.002 307 S CB 0.508 63.709 63.200 0.002 0.000 0.921 307 S HN 0.581 nan 8.310 nan 0.000 0.554 308 S N 1.411 117.034 115.700 -0.129 0.000 2.633 308 S HA 0.413 4.883 4.470 0.000 0.000 0.271 308 S C -2.805 171.613 174.600 -0.303 0.000 1.112 308 S CA -0.890 57.196 58.200 -0.190 0.000 0.828 308 S CB 1.162 64.164 63.200 -0.329 0.000 1.086 308 S HN 0.450 nan 8.310 nan 0.000 0.461 309 P HA -0.005 nan 4.420 nan 0.000 0.226 309 P C 0.881 177.909 177.300 -0.453 0.000 1.153 309 P CA 0.988 63.839 63.100 -0.415 0.000 0.777 309 P CB -0.314 31.142 31.700 -0.407 0.000 0.794 310 Y N -0.178 119.891 120.300 -0.385 0.000 2.184 310 Y HA -0.086 4.464 4.550 0.000 0.000 0.290 310 Y C 2.781 178.124 175.900 -0.928 0.000 1.129 310 Y CA 0.291 57.989 58.100 -0.670 0.000 1.144 310 Y CB -1.028 36.768 38.460 -1.106 0.000 0.995 310 Y HN -0.166 nan 8.280 nan 0.000 0.513 311 L N -0.022 120.642 121.223 -0.932 0.000 2.017 311 L HA -0.240 4.100 4.340 0.000 0.000 0.208 311 L C 2.062 178.777 176.870 -0.259 0.000 1.073 311 L CA 1.231 55.653 54.840 -0.696 0.000 0.745 311 L CB -0.352 41.531 42.059 -0.294 0.000 0.894 311 L HN 0.218 nan 8.230 nan 0.000 0.432 312 I N 0.449 120.878 120.570 -0.235 0.000 2.226 312 I HA -0.255 3.915 4.170 0.000 0.000 0.245 312 I C 2.878 178.902 176.117 -0.154 0.000 1.100 312 I CA 1.563 62.756 61.300 -0.177 0.000 1.374 312 I CB -2.012 35.848 38.000 -0.234 0.000 1.057 312 I HN 0.326 nan 8.210 nan 0.000 0.413 313 A N 0.371 123.108 122.820 -0.139 0.000 1.933 313 A HA -0.226 4.094 4.320 0.000 0.000 0.218 313 A C 2.374 180.051 177.584 0.155 0.000 1.175 313 A CA 1.249 53.308 52.037 0.037 0.000 0.628 313 A CB -1.065 18.101 19.000 0.278 0.000 0.814 313 A HN 0.377 nan 8.150 nan 0.000 0.444 314 F N 0.300 120.232 119.950 -0.030 0.000 2.146 314 F HA -0.134 4.393 4.527 0.000 0.000 0.298 314 F C 2.052 177.826 175.800 -0.043 0.000 1.096 314 F CA 1.288 59.305 58.000 0.028 0.000 1.275 314 F CB -0.070 38.989 39.000 0.097 0.000 1.008 314 F HN 0.129 nan 8.300 nan 0.000 0.480 315 L N -0.571 120.736 121.223 0.141 0.000 2.043 315 L HA -0.281 4.059 4.340 0.000 0.000 0.212 315 L C 2.266 178.987 176.870 -0.249 0.000 1.075 315 L CA 1.107 55.846 54.840 -0.168 0.000 0.752 315 L CB -0.971 40.979 42.059 -0.181 0.000 0.891 315 L HN 0.026 nan 8.230 nan 0.000 0.432 316 V N -0.460 119.454 119.914 0.001 0.000 2.407 316 V HA -0.279 3.841 4.120 0.000 0.000 0.248 316 V C 2.123 178.300 176.094 0.139 0.000 1.055 316 V CA 1.780 64.161 62.300 0.136 0.000 1.049 316 V CB -0.562 31.354 31.823 0.154 0.000 0.662 316 V HN 0.445 nan 8.190 nan 0.000 0.455 317 D N 0.089 120.557 120.400 0.113 0.000 2.117 317 D HA -0.106 4.534 4.640 0.000 0.000 0.197 317 D C 2.116 178.461 176.300 0.075 0.000 0.987 317 D CA 1.362 55.407 54.000 0.074 0.000 0.829 317 D CB -0.039 40.720 40.800 -0.067 0.000 0.961 317 D HN 0.407 nan 8.370 nan 0.000 0.460 318 I N 0.010 120.619 120.570 0.064 0.000 2.202 318 I HA -0.274 3.896 4.170 0.000 0.000 0.242 318 I C 2.309 178.456 176.117 0.051 0.000 1.091 318 I CA 0.959 62.285 61.300 0.043 0.000 1.368 318 I CB -0.429 37.553 38.000 -0.030 0.000 1.058 318 I HN 0.040 nan 8.210 nan 0.000 0.410 319 Y N 0.903 121.258 120.300 0.091 0.000 2.128 319 Y HA -0.319 4.231 4.550 0.000 0.000 0.284 319 Y C 2.756 178.675 175.900 0.031 0.000 1.154 319 Y CA 1.360 59.488 58.100 0.048 0.000 1.149 319 Y CB -0.287 38.198 38.460 0.041 0.000 0.976 319 Y HN 0.226 nan 8.280 nan 0.000 0.505 320 E N 0.585 120.914 120.200 0.214 0.000 2.085 320 E HA -0.297 4.053 4.350 0.000 0.000 0.194 320 E C 1.597 178.258 176.600 0.101 0.000 0.994 320 E CA 1.796 58.290 56.400 0.156 0.000 0.801 320 E CB -0.144 29.645 29.700 0.149 0.000 0.743 320 E HN 0.393 nan 8.360 nan 0.000 0.453 321 D N -0.661 119.793 120.400 0.090 0.000 2.149 321 D HA -0.094 4.546 4.640 0.000 0.000 0.201 321 D C 2.041 178.361 176.300 0.034 0.000 0.972 321 D CA 1.017 55.055 54.000 0.063 0.000 0.835 321 D CB 0.052 40.895 40.800 0.071 0.000 0.966 321 D HN 0.210 nan 8.370 nan 0.000 0.476 322 M N -0.380 119.250 119.600 0.050 0.000 2.080 322 M HA -0.139 4.341 4.480 0.000 0.000 0.260 322 M C 2.174 178.443 176.300 -0.052 0.000 1.068 322 M CA 1.164 56.481 55.300 0.028 0.000 1.109 322 M CB -0.274 32.380 32.600 0.090 0.000 1.342 322 M HN 0.102 nan 8.290 nan 0.000 0.405 323 L N -0.611 120.540 121.223 -0.120 0.000 2.191 323 L HA -0.188 4.152 4.340 0.000 0.000 0.212 323 L C 2.223 178.818 176.870 -0.459 0.000 1.103 323 L CA 0.913 55.516 54.840 -0.395 0.000 0.769 323 L CB -0.561 41.119 42.059 -0.632 0.000 0.908 323 L HN 0.256 nan 8.230 nan 0.000 0.438 324 E N 0.189 120.277 120.200 -0.186 0.000 2.216 324 E HA -0.063 4.287 4.350 0.000 0.000 0.192 324 E C 0.698 177.287 176.600 -0.018 0.000 0.988 324 E CA 0.581 56.967 56.400 -0.024 0.000 0.834 324 E CB 0.220 29.954 29.700 0.056 0.000 0.772 324 E HN 0.330 nan 8.360 nan 0.000 0.479 325 N N 1.418 120.097 118.700 -0.036 0.000 2.635 325 N HA 0.037 4.777 4.740 0.000 0.000 0.307 325 N C -0.886 174.604 175.510 -0.032 0.000 1.433 325 N CA -0.077 52.960 53.050 -0.021 0.000 0.973 325 N CB 0.997 39.477 38.487 -0.012 0.000 1.304 325 N HN -0.044 nan 8.380 nan 0.000 0.507 326 Q N 0.101 119.872 119.800 -0.048 0.000 2.402 326 Q HA -0.193 4.147 4.340 0.000 0.000 0.370 326 Q C 0.354 176.332 176.000 -0.036 0.000 1.334 326 Q CA 0.375 56.151 55.803 -0.045 0.000 1.151 326 Q CB -1.926 26.799 28.738 -0.022 0.000 1.324 326 Q HN 0.639 nan 8.270 nan 0.000 0.332 327 C N -1.756 117.519 119.300 -0.043 0.000 2.553 327 C HA 0.501 4.961 4.460 0.000 0.000 0.345 327 C C 0.747 175.724 174.990 -0.023 0.000 1.369 327 C CA -1.220 57.784 59.018 -0.023 0.000 2.447 327 C CB 0.799 28.533 27.740 -0.009 0.000 2.358 327 C HN 0.554 nan 8.230 nan 0.000 0.676 328 D N 1.259 121.652 120.400 -0.012 0.000 2.357 328 D HA 0.131 4.771 4.640 0.000 0.000 0.242 328 D C 0.233 176.522 176.300 -0.018 0.000 1.153 328 D CA 0.589 54.581 54.000 -0.013 0.000 0.918 328 D CB 0.173 40.969 40.800 -0.006 0.000 1.181 328 D HN 0.696 nan 8.370 nan 0.000 0.435 329 N N 1.202 119.890 118.700 -0.021 0.000 2.740 329 N HA -0.182 4.558 4.740 0.000 0.000 0.248 329 N C 1.027 176.512 175.510 -0.041 0.000 1.062 329 N CA 0.306 53.339 53.050 -0.029 0.000 0.704 329 N CB -0.404 38.066 38.487 -0.029 0.000 0.968 329 N HN 0.454 nan 8.380 nan 0.000 0.547 330 K N 0.953 121.329 120.400 -0.039 0.000 2.090 330 K HA -0.247 4.073 4.320 0.000 0.000 0.218 330 K C 1.768 178.337 176.600 -0.051 0.000 1.055 330 K CA 2.143 58.400 56.287 -0.049 0.000 0.941 330 K CB -0.073 32.407 32.500 -0.034 0.000 0.722 330 K HN 0.677 nan 8.250 nan 0.000 0.458 331 E N 0.357 120.533 120.200 -0.040 0.000 2.047 331 E HA -0.193 4.157 4.350 0.000 0.000 0.191 331 E C 1.761 178.320 176.600 -0.067 0.000 0.987 331 E CA 1.490 57.864 56.400 -0.042 0.000 0.799 331 E CB -0.135 29.547 29.700 -0.030 0.000 0.752 331 E HN 0.260 nan 8.360 nan 0.000 0.449 332 D N 0.158 120.515 120.400 -0.072 0.000 2.149 332 D HA -0.192 4.448 4.640 0.000 0.000 0.198 332 D C 1.821 178.022 176.300 -0.164 0.000 0.990 332 D CA 1.200 55.144 54.000 -0.094 0.000 0.839 332 D CB -0.041 40.716 40.800 -0.072 0.000 0.948 332 D HN 0.189 nan 8.370 nan 0.000 0.460 333 I N 0.281 120.745 120.570 -0.177 0.000 2.202 333 I HA -0.138 4.032 4.170 0.000 0.000 0.242 333 I C 2.437 178.365 176.117 -0.314 0.000 1.091 333 I CA 0.546 61.661 61.300 -0.308 0.000 1.368 333 I CB -1.280 36.622 38.000 -0.163 0.000 1.058 333 I HN 0.214 nan 8.210 nan 0.000 0.410 334 L N 1.760 122.892 121.223 -0.152 0.000 2.043 334 L HA -0.233 4.107 4.340 0.000 0.000 0.212 334 L C 2.110 178.918 176.870 -0.104 0.000 1.075 334 L CA 1.975 56.766 54.840 -0.083 0.000 0.752 334 L CB -0.977 41.071 42.059 -0.017 0.000 0.891 334 L HN 0.224 nan 8.230 nan 0.000 0.432 335 N N -0.050 118.579 118.700 -0.118 0.000 2.142 335 N HA -0.169 4.571 4.740 0.000 0.000 0.186 335 N C 1.804 177.232 175.510 -0.137 0.000 1.023 335 N CA 1.390 54.378 53.050 -0.103 0.000 0.852 335 N CB -0.232 38.204 38.487 -0.085 0.000 0.998 335 N HN 0.452 nan 8.380 nan 0.000 0.424 336 K N 0.747 121.003 120.400 -0.240 0.000 2.063 336 K HA -0.032 4.288 4.320 0.000 0.000 0.208 336 K C 2.029 178.511 176.600 -0.198 0.000 1.048 336 K CA 1.272 57.386 56.287 -0.289 0.000 0.928 336 K CB -0.099 32.043 32.500 -0.596 0.000 0.713 336 K HN 0.137 nan 8.250 nan 0.000 0.442 337 A N 1.326 124.018 122.820 -0.213 0.000 1.855 337 A HA -0.127 4.193 4.320 0.000 0.000 0.215 337 A C 2.097 179.689 177.584 0.013 0.000 1.191 337 A CA 1.228 53.282 52.037 0.027 0.000 0.613 337 A CB -0.692 18.354 19.000 0.077 0.000 0.829 337 A HN 0.167 nan 8.150 nan 0.000 0.442 338 L N -0.595 120.616 121.223 -0.021 0.000 2.131 338 L HA -0.193 4.147 4.340 0.000 0.000 0.210 338 L C 2.636 179.486 176.870 -0.033 0.000 1.092 338 L CA 1.638 56.466 54.840 -0.019 0.000 0.759 338 L CB -0.548 41.497 42.059 -0.024 0.000 0.903 338 L HN 0.570 nan 8.230 nan 0.000 0.435 339 E N 0.810 120.984 120.200 -0.044 0.000 2.072 339 E HA -0.197 4.153 4.350 0.000 0.000 0.191 339 E C 2.348 178.912 176.600 -0.061 0.000 0.985 339 E CA 1.058 57.429 56.400 -0.048 0.000 0.801 339 E CB 0.049 29.720 29.700 -0.049 0.000 0.750 339 E HN 0.500 nan 8.360 nan 0.000 0.452 340 L N 0.259 121.448 121.223 -0.056 0.000 2.056 340 L HA -0.202 4.138 4.340 0.000 0.000 0.207 340 L C 2.834 179.573 176.870 -0.218 0.000 1.078 340 L CA 0.813 55.587 54.840 -0.109 0.000 0.749 340 L CB -0.459 41.569 42.059 -0.051 0.000 0.901 340 L HN 0.338 nan 8.230 nan 0.000 0.433 341 C N -0.135 119.068 119.300 -0.161 0.000 2.413 341 C HA -0.173 4.287 4.460 0.000 0.000 0.276 341 C C 2.775 177.689 174.990 -0.128 0.000 1.248 341 C CA 0.924 59.842 59.018 -0.166 0.000 1.742 341 C CB -0.563 27.191 27.740 0.022 0.000 2.017 341 C HN 0.498 nan 8.230 nan 0.000 0.481 342 E N 1.009 121.162 120.200 -0.078 0.000 2.047 342 E HA -0.082 4.268 4.350 0.000 0.000 0.191 342 E C 1.891 178.442 176.600 -0.081 0.000 0.987 342 E CA 1.170 57.540 56.400 -0.050 0.000 0.799 342 E CB -0.417 29.262 29.700 -0.034 0.000 0.752 342 E HN 0.583 nan 8.360 nan 0.000 0.449 343 I N 0.188 120.690 120.570 -0.114 0.000 2.264 343 I HA -0.308 3.862 4.170 0.000 0.000 0.248 343 I C 2.173 178.190 176.117 -0.167 0.000 1.111 343 I CA 0.896 62.124 61.300 -0.121 0.000 1.382 343 I CB -0.248 37.678 38.000 -0.123 0.000 1.060 343 I HN 0.155 nan 8.210 nan 0.000 0.418 344 L N 0.338 121.385 121.223 -0.294 0.000 2.005 344 L HA -0.161 4.179 4.340 0.000 0.000 0.207 344 L C 2.853 179.626 176.870 -0.162 0.000 1.072 344 L CA 1.445 56.036 54.840 -0.414 0.000 0.744 344 L CB -0.763 40.624 42.059 -1.120 0.000 0.895 344 L HN 0.191 nan 8.230 nan 0.000 0.433 345 A N -0.450 122.341 122.820 -0.049 0.000 1.972 345 A HA -0.184 4.136 4.320 0.000 0.000 0.219 345 A C 2.286 179.911 177.584 0.068 0.000 1.169 345 A CA 1.651 53.768 52.037 0.133 0.000 0.635 345 A CB -0.235 18.868 19.000 0.172 0.000 0.810 345 A HN 0.327 nan 8.150 nan 0.000 0.446 346 K N -2.093 118.315 120.400 0.012 0.000 2.348 346 K HA 0.127 4.447 4.320 0.000 0.000 0.194 346 K C 1.506 178.101 176.600 -0.009 0.000 1.052 346 K CA 0.584 56.874 56.287 0.006 0.000 1.004 346 K CB 0.464 32.963 32.500 -0.002 0.000 0.873 346 K HN 0.527 nan 8.250 nan 0.000 0.523 347 E N 0.498 120.680 120.200 -0.031 0.000 3.441 347 E HA 0.074 4.424 4.350 0.000 0.000 0.195 347 E C 1.037 177.609 176.600 -0.047 0.000 1.172 347 E CA 0.219 56.597 56.400 -0.036 0.000 1.457 347 E CB 0.616 30.289 29.700 -0.044 0.000 1.388 347 E HN -0.091 nan 8.360 nan 0.000 0.551 348 K N 0.445 120.797 120.400 -0.080 0.000 2.418 348 K HA -0.030 4.290 4.320 0.000 0.000 0.195 348 K C -0.148 176.398 176.600 -0.090 0.000 1.035 348 K CA 0.860 57.088 56.287 -0.097 0.000 1.003 348 K CB 0.297 32.716 32.500 -0.135 0.000 0.793 348 K HN -0.072 nan 8.250 nan 0.000 0.494 349 D N -0.640 119.732 120.400 -0.047 0.000 3.407 349 D HA -0.011 4.629 4.640 0.000 0.000 0.291 349 D C 0.574 176.965 176.300 0.153 0.000 1.309 349 D CA -0.006 54.025 54.000 0.051 0.000 0.747 349 D CB 0.221 41.085 40.800 0.108 0.000 1.343 349 D HN 0.044 nan 8.370 nan 0.000 0.631 350 T N -1.715 112.891 114.554 0.088 0.000 2.929 350 T HA -0.166 4.184 4.350 0.000 0.000 0.271 350 T C 1.964 176.728 174.700 0.107 0.000 1.085 350 T CA 0.476 62.636 62.100 0.100 0.000 1.125 350 T CB -0.130 68.769 68.868 0.052 0.000 0.874 350 T HN 0.259 nan 8.240 nan 0.000 0.494 351 I N 1.184 121.808 120.570 0.090 0.000 2.454 351 I HA 0.023 4.193 4.170 0.000 0.000 0.254 351 I C 2.163 178.325 176.117 0.076 0.000 1.156 351 I CA 1.124 62.463 61.300 0.065 0.000 1.433 351 I CB -0.207 37.819 38.000 0.045 0.000 1.082 351 I HN 0.101 nan 8.210 nan 0.000 0.432 352 R N 0.086 120.670 120.500 0.141 0.000 2.515 352 R HA 0.076 4.416 4.340 0.000 0.000 0.294 352 R C 1.866 178.294 176.300 0.213 0.000 1.021 352 R CA -0.002 56.166 56.100 0.114 0.000 1.081 352 R CB 0.042 30.370 30.300 0.047 0.000 1.263 352 R HN 0.413 nan 8.270 nan 0.000 0.557 353 K N 0.504 121.041 120.400 0.229 0.000 2.089 353 K HA -0.205 4.115 4.320 0.000 0.000 0.210 353 K C 0.963 177.671 176.600 0.179 0.000 1.048 353 K CA 1.350 57.776 56.287 0.231 0.000 0.926 353 K CB 0.025 32.610 32.500 0.141 0.000 0.714 353 K HN 0.047 nan 8.250 nan 0.000 0.448 354 E N 0.331 120.599 120.200 0.113 0.000 2.106 354 E HA -0.176 4.174 4.350 0.000 0.000 0.192 354 E C 1.924 178.582 176.600 0.096 0.000 0.984 354 E CA 1.089 57.540 56.400 0.085 0.000 0.806 354 E CB -0.330 29.396 29.700 0.042 0.000 0.750 354 E HN 0.522 nan 8.360 nan 0.000 0.458 355 Y N -0.311 119.929 120.300 -0.100 0.000 2.184 355 Y HA -0.188 4.362 4.550 0.000 0.000 0.290 355 Y C 2.038 177.868 175.900 -0.116 0.000 1.129 355 Y CA 1.538 59.513 58.100 -0.208 0.000 1.144 355 Y CB -0.660 37.511 38.460 -0.480 0.000 0.995 355 Y HN -0.005 nan 8.280 nan 0.000 0.513 356 W N 0.701 122.037 121.300 0.061 0.000 2.358 356 W HA -0.141 4.519 4.660 0.000 0.000 0.303 356 W C 2.531 179.011 176.519 -0.066 0.000 1.208 356 W CA 1.104 58.417 57.345 -0.053 0.000 1.274 356 W CB -0.245 29.241 29.460 0.043 0.000 1.138 356 W HN -0.124 nan 8.180 nan 0.000 0.515 357 R N -0.672 119.954 120.500 0.210 0.000 2.096 357 R HA -0.208 4.132 4.340 0.000 0.000 0.235 357 R C 2.063 178.406 176.300 0.072 0.000 1.127 357 R CA 1.747 57.919 56.100 0.121 0.000 0.968 357 R CB -0.978 29.384 30.300 0.105 0.000 0.861 357 R HN 0.333 nan 8.270 nan 0.000 0.440 358 Y N 1.438 121.693 120.300 -0.076 0.000 2.200 358 Y HA -0.181 4.369 4.550 0.000 0.000 0.290 358 Y C 2.022 177.829 175.900 -0.154 0.000 1.137 358 Y CA 1.222 59.250 58.100 -0.119 0.000 1.163 358 Y CB -0.084 38.286 38.460 -0.149 0.000 0.988 358 Y HN -0.137 nan 8.280 nan 0.000 0.518 359 I N 0.677 121.057 120.570 -0.316 0.000 2.142 359 I HA -0.230 3.940 4.170 0.000 0.000 0.240 359 I C 2.726 178.727 176.117 -0.193 0.000 1.078 359 I CA 1.691 62.786 61.300 -0.340 0.000 1.343 359 I CB -2.005 35.889 38.000 -0.176 0.000 1.046 359 I HN 0.433 nan 8.210 nan 0.000 0.405 360 G N 0.270 109.034 108.800 -0.060 0.000 2.469 360 G HA2 -0.301 3.659 3.960 0.000 0.000 0.220 360 G HA3 -0.301 3.659 3.960 0.000 0.000 0.220 360 G C 1.972 176.819 174.900 -0.089 0.000 1.136 360 G CA 0.821 45.900 45.100 -0.035 0.000 0.759 360 G HN 0.293 nan 8.290 nan 0.000 0.562 361 R N -0.061 120.359 120.500 -0.132 0.000 2.115 361 R HA 0.044 4.384 4.340 0.000 0.000 0.226 361 R C 2.864 179.035 176.300 -0.214 0.000 1.100 361 R CA 1.278 57.293 56.100 -0.141 0.000 0.980 361 R CB -0.066 30.168 30.300 -0.110 0.000 0.875 361 R HN 0.349 nan 8.270 nan 0.000 0.445 362 S N 0.403 115.893 115.700 -0.350 0.000 2.357 362 S HA -0.010 4.460 4.470 0.000 0.000 0.221 362 S C 1.759 176.202 174.600 -0.262 0.000 1.031 362 S CA 0.739 58.721 58.200 -0.364 0.000 0.982 362 S CB -0.058 62.819 63.200 -0.540 0.000 0.853 362 S HN 0.236 nan 8.310 nan 0.000 0.458 363 L N 1.321 122.433 121.223 -0.185 0.000 2.046 363 L HA -0.142 4.198 4.340 0.000 0.000 0.208 363 L C 2.908 179.718 176.870 -0.101 0.000 1.077 363 L CA 1.078 55.865 54.840 -0.088 0.000 0.747 363 L CB -0.510 41.567 42.059 0.031 0.000 0.896 363 L HN 0.295 nan 8.230 nan 0.000 0.432 364 Q N -0.327 119.417 119.800 -0.093 0.000 2.020 364 Q HA -0.211 4.129 4.340 0.000 0.000 0.202 364 Q C 2.472 178.413 176.000 -0.098 0.000 0.982 364 Q CA 2.015 57.776 55.803 -0.070 0.000 0.838 364 Q CB -0.400 28.302 28.738 -0.061 0.000 0.899 364 Q HN 0.371 nan 8.270 nan 0.000 0.423 365 S N 0.629 116.250 115.700 -0.132 0.000 2.420 365 S HA -0.174 4.296 4.470 0.000 0.000 0.237 365 S C 1.435 175.941 174.600 -0.156 0.000 1.023 365 S CA 1.926 60.048 58.200 -0.130 0.000 0.991 365 S CB 0.002 63.120 63.200 -0.137 0.000 0.792 365 S HN 0.508 nan 8.310 nan 0.000 0.488 366 K N -2.195 118.047 120.400 -0.264 0.000 2.477 366 K HA 0.240 4.560 4.320 0.000 0.000 0.208 366 K C 0.414 176.831 176.600 -0.305 0.000 1.117 366 K CA -0.234 55.860 56.287 -0.322 0.000 1.039 366 K CB 0.120 32.368 32.500 -0.421 0.000 0.937 366 K HN 0.285 nan 8.250 nan 0.000 0.570 367 H N 1.069 120.123 119.070 -0.028 0.000 3.058 367 H HA 0.180 4.737 4.556 0.000 0.000 0.266 367 H C 0.108 175.421 175.328 -0.025 0.000 1.135 367 H CA -0.194 55.840 56.048 -0.022 0.000 1.174 367 H CB 0.798 30.548 29.762 -0.019 0.000 1.581 367 H HN 0.239 nan 8.280 nan 0.000 0.553 368 S N 1.351 117.084 115.700 0.056 0.000 2.585 368 S HA 0.062 4.532 4.470 0.000 0.000 0.273 368 S C 1.642 176.255 174.600 0.021 0.000 1.339 368 S CA -0.617 57.597 58.200 0.024 0.000 1.028 368 S CB 1.727 64.925 63.200 -0.002 0.000 0.906 368 S HN 0.552 nan 8.310 nan 0.000 0.528 369 R N 0.768 121.274 120.500 0.010 0.000 2.159 369 R HA -0.093 4.247 4.340 0.000 0.000 0.237 369 R C 1.046 177.349 176.300 0.004 0.000 1.131 369 R CA 1.452 57.556 56.100 0.006 0.000 0.982 369 R CB -0.406 29.893 30.300 -0.001 0.000 0.868 369 R HN 0.619 nan 8.270 nan 0.000 0.453 370 E N 0.938 121.138 120.200 -0.000 0.000 2.299 370 E HA 0.008 4.358 4.350 0.000 0.000 0.193 370 E C 1.893 178.490 176.600 -0.005 0.000 0.998 370 E CA 0.706 57.103 56.400 -0.004 0.000 0.851 370 E CB 0.104 29.799 29.700 -0.008 0.000 0.795 370 E HN 0.365 nan 8.360 nan 0.000 0.492 371 S N 1.880 117.578 115.700 -0.004 0.000 2.380 371 S HA -0.188 4.282 4.470 0.000 0.000 0.229 371 S C 1.482 176.080 174.600 -0.004 0.000 1.043 371 S CA 1.821 60.015 58.200 -0.009 0.000 1.038 371 S CB -0.236 62.958 63.200 -0.010 0.000 0.872 371 S HN 0.483 nan 8.310 nan 0.000 0.456 372 D N -0.066 120.337 120.400 0.005 0.000 2.349 372 D HA 0.006 4.646 4.640 0.000 0.000 0.214 372 D C 0.099 176.400 176.300 0.002 0.000 1.063 372 D CA -0.008 53.995 54.000 0.006 0.000 0.847 372 D CB -0.039 40.769 40.800 0.013 0.000 0.933 372 D HN 0.221 nan 8.370 nan 0.000 0.513 373 I N 3.727 124.297 120.570 -0.000 0.000 2.396 373 I HA 0.184 4.354 4.170 0.000 0.000 0.289 373 I C -1.766 174.349 176.117 -0.003 0.000 1.056 373 I CA -2.215 59.084 61.300 -0.002 0.000 1.365 373 I CB 0.298 38.296 38.000 -0.002 0.000 1.407 373 I HN -0.099 nan 8.210 nan 0.000 0.509 374 P HA 0.073 nan 4.420 nan 0.000 0.269 374 P C 0.639 177.937 177.300 -0.004 0.000 1.209 374 P CA -0.227 62.871 63.100 -0.003 0.000 0.776 374 P CB 0.867 32.565 31.700 -0.002 0.000 0.876 375 A N 3.346 126.163 122.820 -0.005 0.000 1.927 375 A HA -0.258 4.062 4.320 0.000 0.000 0.220 375 A C 2.274 179.856 177.584 -0.004 0.000 1.185 375 A CA 2.717 54.751 52.037 -0.005 0.000 0.639 375 A CB -1.748 17.249 19.000 -0.005 0.000 0.820 375 A HN 0.700 nan 8.150 nan 0.000 0.451 376 S N -0.759 114.939 115.700 -0.003 0.000 2.419 376 S HA 0.000 4.470 4.470 0.000 0.000 0.233 376 S C 1.048 175.646 174.600 -0.003 0.000 1.016 376 S CA 0.757 58.955 58.200 -0.003 0.000 0.974 376 S CB -1.143 62.055 63.200 -0.003 0.000 0.786 376 S HN 0.269 nan 8.310 nan 0.000 0.492 377 V N 0.000 119.912 119.914 -0.003 0.000 2.409 377 V HA 0.000 4.120 4.120 0.000 0.000 0.244 377 V CA 0.000 62.298 62.300 -0.003 0.000 1.235 377 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 377 V HN 0.000 nan 8.190 nan 0.000 0.556