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 3f7u_1_C DATA FIRST_RESID 5 DATA SEQUENCE WCYEVQLVPV KWXXXGGNcQ KDRQSPINIV TTKAKVDKKL GRFFFGYDKK DATA SEQUENCE QTWTVQNNGH SVMMLLENXX XKASISGGGL PAPYQAKQLH LHWSDLPYKG DATA SEQUENCE SEHSLDGEHF AMEMHIVHEK EKXXXXXXXX XXPEDEIAVL AFLVEATQVN DATA SEQUENCE EGFQPLVEAL SNIPKPEMST TMAESSLLDL LPEKRHYFRY LGSLTTPTcD DATA SEQUENCE EKVVWTVFRE PIQLHREQIL AFQKLYYDKX XEQTVSMKDN VRPLQQLGQR DATA SEQUENCE TVIKS 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 5 W HA 0.000 nan 4.660 nan 0.000 0.303 5 W C 0.000 176.464 176.519 -0.092 0.000 1.175 5 W CA 0.000 57.254 57.345 -0.151 0.000 1.226 5 W CB 0.000 29.129 29.460 -0.551 0.000 1.126 6 C N 0.699 120.150 119.300 0.251 0.000 3.291 6 C HA 0.790 5.250 4.460 0.000 0.000 0.316 6 C C -0.775 174.366 174.990 0.252 0.000 1.391 6 C CA -0.872 58.130 59.018 -0.026 0.000 1.394 6 C CB 1.386 29.076 27.740 -0.084 0.000 1.744 6 C HN 0.662 nan 8.230 nan 0.000 0.461 7 Y N 1.204 121.650 120.300 0.244 0.000 2.300 7 Y HA 0.334 4.884 4.550 0.000 0.000 0.328 7 Y C 1.809 177.746 175.900 0.060 0.000 1.270 7 Y CA 0.296 58.534 58.100 0.230 0.000 1.352 7 Y CB 0.591 39.157 38.460 0.176 0.000 1.286 7 Y HN 0.802 nan 8.280 nan 0.000 0.536 8 E N 0.596 120.923 120.200 0.212 0.000 2.108 8 E HA -0.258 4.092 4.350 0.000 0.000 0.203 8 E C 2.045 178.683 176.600 0.064 0.000 1.022 8 E CA 2.131 58.581 56.400 0.084 0.000 0.823 8 E CB -0.326 29.400 29.700 0.044 0.000 0.744 8 E HN 0.544 nan 8.360 nan 0.000 0.456 9 V N 0.522 120.485 119.914 0.081 0.000 2.490 9 V HA -0.311 3.809 4.120 0.000 0.000 0.250 9 V C 1.660 177.764 176.094 0.017 0.000 1.061 9 V CA 1.813 64.148 62.300 0.057 0.000 1.064 9 V CB -0.143 31.735 31.823 0.092 0.000 0.670 9 V HN 0.282 nan 8.190 nan 0.000 0.461 10 Q N -0.310 119.456 119.800 -0.057 0.000 1.755 10 Q HA 0.022 4.362 4.340 0.000 0.000 0.320 10 Q C 0.812 176.779 176.000 -0.055 0.000 0.959 10 Q CA 0.595 56.309 55.803 -0.148 0.000 0.889 10 Q CB -0.413 28.130 28.738 -0.326 0.000 0.920 10 Q HN 0.454 nan 8.270 nan 0.000 0.421 11 L N 3.150 124.450 121.223 0.128 0.000 2.878 11 L HA -0.093 4.247 4.340 0.000 0.000 0.285 11 L C -0.147 176.914 176.870 0.319 0.000 1.090 11 L CA 0.021 54.982 54.840 0.202 0.000 1.030 11 L CB -0.365 41.838 42.059 0.241 0.000 1.431 11 L HN 0.119 nan 8.230 nan 0.000 0.456 12 V N 4.077 124.089 119.914 0.164 0.000 3.376 12 V HA 0.179 4.299 4.120 0.000 0.000 0.303 12 V C -1.467 174.467 176.094 -0.268 0.000 1.100 12 V CA -0.862 61.473 62.300 0.059 0.000 1.126 12 V CB -0.189 31.623 31.823 -0.018 0.000 1.085 12 V HN 0.640 nan 8.190 nan 0.000 0.480 13 P HA -0.095 nan 4.420 nan 0.000 0.216 13 P C 1.715 178.432 177.300 -0.972 0.000 1.150 13 P CA 1.838 63.871 63.100 -1.778 0.000 0.837 13 P CB -0.278 30.633 31.700 -1.315 0.000 0.786 14 V N -2.014 117.625 119.914 -0.458 0.000 2.688 14 V HA -0.176 3.944 4.120 0.000 0.000 0.256 14 V C 1.483 177.499 176.094 -0.129 0.000 1.084 14 V CA 1.713 63.869 62.300 -0.240 0.000 1.103 14 V CB -1.413 30.325 31.823 -0.142 0.000 0.688 14 V HN 0.139 nan 8.190 nan 0.000 0.480 15 K N -1.669 118.678 120.400 -0.088 0.000 2.387 15 K HA 0.178 4.498 4.320 0.000 0.000 0.203 15 K C 0.318 177.031 176.600 0.188 0.000 1.030 15 K CA -0.595 55.719 56.287 0.045 0.000 1.099 15 K CB 0.180 32.714 32.500 0.056 0.000 0.863 15 K HN 0.416 nan 8.250 nan 0.000 0.529 21 G N 0.315 109.110 108.800 -0.008 0.000 2.582 21 G HA2 -0.289 3.671 3.960 0.000 0.000 0.288 21 G HA3 -0.289 3.671 3.960 0.000 0.000 0.288 21 G C 0.639 175.535 174.900 -0.006 0.000 1.247 21 G CA 0.780 45.864 45.100 -0.028 0.000 0.972 21 G HN 1.220 nan 8.290 nan 0.000 0.557 22 N N 0.147 118.839 118.700 -0.013 0.000 2.383 22 N HA 0.030 4.770 4.740 0.000 0.000 0.192 22 N C 1.658 177.186 175.510 0.031 0.000 1.141 22 N CA 0.940 53.996 53.050 0.010 0.000 0.851 22 N CB -0.323 38.168 38.487 0.007 0.000 0.976 22 N HN 0.492 nan 8.380 nan 0.000 0.465 23 c N 0.403 119.030 118.600 0.046 0.000 2.472 23 c HA 0.073 4.643 4.570 0.000 0.000 0.278 23 c C 1.798 175.939 174.090 0.085 0.000 1.447 23 c CA 0.197 56.587 56.329 0.101 0.000 1.773 23 c CB -0.517 42.122 42.510 0.215 0.000 1.793 23 c HN 0.359 nan 8.230 nan 0.000 0.544 24 Q N 0.648 120.483 119.800 0.058 0.000 2.220 24 Q HA 0.224 4.564 4.340 0.000 0.000 0.205 24 Q C 0.649 176.666 176.000 0.029 0.000 0.865 24 Q CA 0.287 56.113 55.803 0.039 0.000 0.960 24 Q CB 0.210 28.969 28.738 0.035 0.000 1.097 24 Q HN 0.678 nan 8.270 nan 0.000 0.493 25 K N -0.233 120.187 120.400 0.034 0.000 2.627 25 K HA 0.116 4.436 4.320 0.000 0.000 0.269 25 K C 0.354 176.973 176.600 0.032 0.000 1.029 25 K CA -0.220 56.086 56.287 0.032 0.000 1.026 25 K CB 0.440 32.962 32.500 0.036 0.000 1.350 25 K HN -0.205 nan 8.250 nan 0.000 0.506 26 D N -0.438 119.983 120.400 0.035 0.000 2.366 26 D HA 0.060 4.700 4.640 0.000 0.000 0.205 26 D C -0.144 176.184 176.300 0.046 0.000 1.022 26 D CA 0.504 54.524 54.000 0.033 0.000 0.868 26 D CB 0.496 41.315 40.800 0.032 0.000 0.953 26 D HN 0.149 nan 8.370 nan 0.000 0.514 27 R N 0.734 121.273 120.500 0.065 0.000 2.886 27 R HA 0.253 4.593 4.340 0.000 0.000 0.306 27 R C -0.386 175.990 176.300 0.126 0.000 1.300 27 R CA -0.399 55.760 56.100 0.097 0.000 1.441 27 R CB 0.805 31.166 30.300 0.102 0.000 1.328 27 R HN 0.012 nan 8.270 nan 0.000 0.629 28 Q N 0.230 120.090 119.800 0.100 0.000 2.199 28 Q HA 0.456 4.796 4.340 0.000 0.000 0.232 28 Q C -0.164 175.902 176.000 0.110 0.000 0.969 28 Q CA -0.130 55.736 55.803 0.105 0.000 0.925 28 Q CB 2.040 30.814 28.738 0.061 0.000 1.198 28 Q HN 0.115 nan 8.270 nan 0.000 0.494 29 S N 1.171 116.930 115.700 0.098 0.000 2.570 29 S HA 0.666 5.136 4.470 0.000 0.000 0.286 29 S C -2.460 172.079 174.600 -0.102 0.000 1.099 29 S CA -1.074 57.116 58.200 -0.017 0.000 0.913 29 S CB 2.298 65.507 63.200 0.014 0.000 1.085 29 S HN 0.418 nan 8.310 nan 0.000 0.480 30 P HA 0.636 nan 4.420 nan 0.000 0.281 30 P C -1.027 176.004 177.300 -0.448 0.000 1.281 30 P CA -0.673 62.010 63.100 -0.696 0.000 0.811 30 P CB 0.641 31.772 31.700 -0.948 0.000 1.154 31 I N -3.696 116.579 120.570 -0.493 0.000 3.174 31 I HA 0.596 4.766 4.170 0.000 0.000 0.313 31 I C -0.670 175.287 176.117 -0.266 0.000 1.155 31 I CA -1.387 59.717 61.300 -0.327 0.000 0.977 31 I CB 1.911 39.654 38.000 -0.428 0.000 1.248 31 I HN 0.070 nan 8.210 nan 0.000 0.453 32 N N 2.050 120.610 118.700 -0.233 0.000 2.514 32 N HA 0.467 5.207 4.740 0.000 0.000 0.277 32 N C -1.255 174.106 175.510 -0.248 0.000 1.126 32 N CA -0.273 52.645 53.050 -0.220 0.000 0.978 32 N CB 0.880 39.257 38.487 -0.183 0.000 1.106 32 N HN 0.630 nan 8.380 nan 0.000 0.461 33 I N 3.603 124.010 120.570 -0.271 0.000 2.330 33 I HA 0.178 4.348 4.170 0.000 0.000 0.286 33 I C -0.414 175.518 176.117 -0.308 0.000 1.025 33 I CA -1.078 60.011 61.300 -0.351 0.000 1.197 33 I CB 1.386 39.057 38.000 -0.548 0.000 1.358 33 I HN 0.263 nan 8.210 nan 0.000 0.467 34 V N 6.209 125.992 119.914 -0.218 0.000 2.381 34 V HA -0.035 4.085 4.120 0.000 0.000 0.257 34 V C 1.573 177.586 176.094 -0.136 0.000 1.057 34 V CA 0.257 62.467 62.300 -0.151 0.000 1.013 34 V CB 0.442 32.205 31.823 -0.100 0.000 1.069 34 V HN 0.914 nan 8.190 nan 0.000 0.484 35 T N 0.807 115.282 114.554 -0.132 0.000 2.867 35 T HA -0.178 4.172 4.350 0.000 0.000 0.268 35 T C 1.790 176.547 174.700 0.096 0.000 1.057 35 T CA 1.481 63.558 62.100 -0.039 0.000 1.136 35 T CB -0.368 68.527 68.868 0.045 0.000 0.874 35 T HN 0.733 nan 8.240 nan 0.000 0.466 36 T N -0.269 114.307 114.554 0.037 0.000 3.055 36 T HA 0.168 4.518 4.350 0.000 0.000 0.265 36 T C 1.741 176.458 174.700 0.029 0.000 1.111 36 T CA 0.285 62.408 62.100 0.040 0.000 1.118 36 T CB -0.280 68.600 68.868 0.019 0.000 0.909 36 T HN 0.422 nan 8.240 nan 0.000 0.501 37 K N 1.254 121.661 120.400 0.012 0.000 2.379 37 K HA 0.430 4.750 4.320 0.000 0.000 0.194 37 K C 0.870 177.485 176.600 0.025 0.000 1.031 37 K CA 0.074 56.366 56.287 0.007 0.000 1.037 37 K CB 0.255 32.746 32.500 -0.016 0.000 0.824 37 K HN 0.406 nan 8.250 nan 0.000 0.516 38 A N 2.531 125.386 122.820 0.058 0.000 2.444 38 A HA 0.086 4.406 4.320 0.000 0.000 0.273 38 A C -0.213 177.420 177.584 0.082 0.000 1.136 38 A CA 0.003 52.099 52.037 0.099 0.000 0.799 38 A CB 0.047 19.186 19.000 0.232 0.000 1.081 38 A HN 0.084 nan 8.150 nan 0.000 0.509 39 K N 2.199 122.630 120.400 0.052 0.000 2.298 39 K HA 0.286 4.606 4.320 0.000 0.000 0.280 39 K C -0.222 176.384 176.600 0.010 0.000 1.032 39 K CA -0.359 55.945 56.287 0.028 0.000 0.958 39 K CB 1.080 33.591 32.500 0.019 0.000 0.978 39 K HN 0.503 nan 8.250 nan 0.000 0.472 40 V N 3.141 123.050 119.914 -0.008 0.000 2.673 40 V HA -0.085 4.035 4.120 0.000 0.000 0.303 40 V C 0.258 176.325 176.094 -0.046 0.000 1.046 40 V CA 0.505 62.779 62.300 -0.043 0.000 1.126 40 V CB 0.683 32.481 31.823 -0.042 0.000 0.934 40 V HN 0.746 nan 8.190 nan 0.000 0.487 41 D N 3.496 123.852 120.400 -0.073 0.000 2.620 41 D HA 0.292 4.932 4.640 0.000 0.000 0.252 41 D C 0.542 176.794 176.300 -0.080 0.000 1.207 41 D CA -0.650 53.316 54.000 -0.057 0.000 0.884 41 D CB 1.740 42.516 40.800 -0.039 0.000 1.262 41 D HN 0.424 nan 8.370 nan 0.000 0.552 42 K N 1.683 122.047 120.400 -0.060 0.000 2.362 42 K HA -0.023 4.297 4.320 0.000 0.000 0.200 42 K C 1.264 177.828 176.600 -0.059 0.000 1.046 42 K CA 0.822 57.071 56.287 -0.063 0.000 0.952 42 K CB 0.413 32.887 32.500 -0.043 0.000 0.753 42 K HN 0.295 nan 8.250 nan 0.000 0.466 43 K N 0.630 121.001 120.400 -0.049 0.000 2.525 43 K HA 0.047 4.367 4.320 0.000 0.000 0.192 43 K C 0.018 176.589 176.600 -0.048 0.000 1.029 43 K CA 0.320 56.582 56.287 -0.041 0.000 1.029 43 K CB 0.151 32.633 32.500 -0.030 0.000 0.814 43 K HN 0.087 nan 8.250 nan 0.000 0.503 44 L N 1.972 123.154 121.223 -0.068 0.000 2.375 44 L HA 0.184 4.524 4.340 0.000 0.000 0.276 44 L C 0.721 177.558 176.870 -0.054 0.000 1.162 44 L CA -0.735 54.078 54.840 -0.046 0.000 0.991 44 L CB 0.165 42.136 42.059 -0.147 0.000 1.315 44 L HN 0.084 nan 8.230 nan 0.000 0.431 45 G N 2.229 111.010 108.800 -0.032 0.000 2.557 45 G HA2 0.476 4.436 3.960 0.000 0.000 0.302 45 G HA3 0.476 4.436 3.960 0.000 0.000 0.302 45 G C -0.079 174.813 174.900 -0.013 0.000 1.311 45 G CA -0.859 44.225 45.100 -0.028 0.000 1.030 45 G HN 0.667 nan 8.290 nan 0.000 0.509 46 R N -1.673 118.807 120.500 -0.034 0.000 2.827 46 R HA 0.275 4.615 4.340 0.000 0.000 0.269 46 R C -0.954 175.191 176.300 -0.259 0.000 1.048 46 R CA -0.273 55.787 56.100 -0.066 0.000 1.173 46 R CB 0.283 30.472 30.300 -0.185 0.000 1.070 46 R HN 0.199 nan 8.270 nan 0.000 0.498 47 F N 0.388 120.165 119.950 -0.288 0.000 2.382 47 F HA 0.299 4.826 4.527 0.000 0.000 0.331 47 F C -0.031 175.266 175.800 -0.839 0.000 1.121 47 F CA -0.274 57.424 58.000 -0.503 0.000 1.183 47 F CB 0.774 39.358 39.000 -0.693 0.000 1.207 47 F HN 0.307 nan 8.300 nan 0.000 0.555 48 F N 2.960 122.749 119.950 -0.270 0.000 2.388 48 F HA 0.416 4.943 4.527 0.000 0.000 0.358 48 F C -0.313 175.252 175.800 -0.391 0.000 1.122 48 F CA -0.691 57.176 58.000 -0.221 0.000 1.056 48 F CB 0.453 39.396 39.000 -0.095 0.000 1.155 48 F HN 0.188 nan 8.300 nan 0.000 0.461 49 F N 0.166 120.152 119.950 0.060 0.000 2.294 49 F HA 0.485 5.012 4.527 0.000 0.000 0.319 49 F C 1.771 177.685 175.800 0.189 0.000 1.107 49 F CA -0.294 57.696 58.000 -0.017 0.000 1.094 49 F CB -0.112 38.685 39.000 -0.339 0.000 1.508 49 F HN 0.591 nan 8.300 nan 0.000 0.506 50 G N -0.728 108.255 108.800 0.306 0.000 2.340 50 G HA2 -0.395 3.565 3.960 0.000 0.000 0.302 50 G HA3 -0.395 3.565 3.960 0.000 0.000 0.302 50 G C 0.947 175.997 174.900 0.250 0.000 1.027 50 G CA 1.525 46.771 45.100 0.243 0.000 0.695 50 G HN 0.609 nan 8.290 nan 0.000 0.541 51 Y N 1.022 121.433 120.300 0.186 0.000 2.516 51 Y HA 0.050 4.600 4.550 0.000 0.000 0.291 51 Y C 2.517 178.448 175.900 0.053 0.000 1.131 51 Y CA 1.235 59.397 58.100 0.103 0.000 1.281 51 Y CB 0.083 38.559 38.460 0.028 0.000 1.013 51 Y HN 0.492 nan 8.280 nan 0.000 0.554 52 D N -0.150 120.377 120.400 0.212 0.000 2.120 52 D HA -0.102 4.538 4.640 0.000 0.000 0.202 52 D C 0.731 177.085 176.300 0.090 0.000 0.972 52 D CA 0.648 54.725 54.000 0.128 0.000 0.837 52 D CB -0.454 40.425 40.800 0.132 0.000 0.989 52 D HN 0.023 nan 8.370 nan 0.000 0.469 53 K N 1.090 121.545 120.400 0.092 0.000 2.322 53 K HA 0.056 4.376 4.320 0.000 0.000 0.283 53 K C -0.205 176.407 176.600 0.021 0.000 1.042 53 K CA -0.570 55.743 56.287 0.043 0.000 0.958 53 K CB 0.598 33.114 32.500 0.025 0.000 0.984 53 K HN -0.157 nan 8.250 nan 0.000 0.473 54 K N 3.698 124.088 120.400 -0.017 0.000 2.368 54 K HA 0.099 4.419 4.320 0.000 0.000 0.282 54 K C 0.026 176.523 176.600 -0.170 0.000 1.035 54 K CA -0.036 56.223 56.287 -0.047 0.000 0.973 54 K CB 0.846 33.322 32.500 -0.039 0.000 0.957 54 K HN 0.545 nan 8.250 nan 0.000 0.474 55 Q N 0.521 120.139 119.800 -0.303 0.000 2.456 55 Q HA 0.293 4.633 4.340 0.000 0.000 0.283 55 Q C -0.705 174.962 176.000 -0.555 0.000 1.084 55 Q CA -0.624 54.791 55.803 -0.646 0.000 0.801 55 Q CB 2.394 30.203 28.738 -1.547 0.000 1.434 55 Q HN 0.671 nan 8.270 nan 0.000 0.419 56 T N -1.639 112.636 114.554 -0.466 0.000 3.016 56 T HA 0.481 4.831 4.350 0.000 0.000 0.335 56 T C -0.379 174.171 174.700 -0.250 0.000 1.176 56 T CA -0.599 61.340 62.100 -0.268 0.000 0.987 56 T CB -0.350 68.428 68.868 -0.149 0.000 1.073 56 T HN 0.293 nan 8.240 nan 0.000 0.547 57 W N 1.941 123.209 121.300 -0.054 0.000 2.150 57 W HA 0.387 5.047 4.660 0.000 0.000 0.341 57 W C 0.691 177.187 176.519 -0.039 0.000 1.276 57 W CA -0.658 56.657 57.345 -0.051 0.000 1.238 57 W CB 0.353 29.774 29.460 -0.067 0.000 1.128 57 W HN 0.364 nan 8.180 nan 0.000 0.581 58 T N 2.261 116.951 114.554 0.226 0.000 2.794 58 T HA 0.336 4.686 4.350 0.000 0.000 0.296 58 T C -0.680 174.096 174.700 0.127 0.000 0.949 58 T CA -0.435 61.745 62.100 0.133 0.000 1.101 58 T CB 0.950 69.876 68.868 0.097 0.000 0.905 58 T HN 0.304 nan 8.240 nan 0.000 0.516 59 V N 4.699 124.662 119.914 0.082 0.000 2.604 59 V HA 0.685 4.805 4.120 0.000 0.000 0.305 59 V C -1.052 175.072 176.094 0.050 0.000 1.043 59 V CA -0.643 61.692 62.300 0.057 0.000 0.888 59 V CB 1.844 33.685 31.823 0.030 0.000 0.995 59 V HN 1.029 nan 8.190 nan 0.000 0.429 60 Q N 4.201 124.037 119.800 0.060 0.000 2.456 60 Q HA 0.538 4.878 4.340 0.000 0.000 0.283 60 Q C -1.322 174.723 176.000 0.075 0.000 1.084 60 Q CA -0.900 54.939 55.803 0.059 0.000 0.801 60 Q CB 1.953 30.727 28.738 0.060 0.000 1.434 60 Q HN 0.598 nan 8.270 nan 0.000 0.419 61 N N 1.416 120.154 118.700 0.064 0.000 2.437 61 N HA 0.119 4.859 4.740 0.000 0.000 0.259 61 N C -0.791 174.747 175.510 0.046 0.000 0.983 61 N CA -0.375 52.718 53.050 0.071 0.000 0.937 61 N CB 0.938 39.463 38.487 0.062 0.000 1.122 61 N HN 0.794 nan 8.380 nan 0.000 0.499 62 N N 3.044 121.774 118.700 0.049 0.000 2.235 62 N HA 0.163 4.903 4.740 0.000 0.000 0.209 62 N C 0.997 176.400 175.510 -0.178 0.000 1.122 62 N CA 0.324 53.381 53.050 0.011 0.000 0.845 62 N CB 0.054 38.608 38.487 0.113 0.000 1.004 62 N HN 0.685 nan 8.380 nan 0.000 0.499 63 G N 0.032 108.728 108.800 -0.174 0.000 2.195 63 G HA2 -0.287 3.673 3.960 0.000 0.000 0.246 63 G HA3 -0.287 3.673 3.960 0.000 0.000 0.246 63 G C 0.527 175.198 174.900 -0.381 0.000 0.984 63 G CA 0.548 45.466 45.100 -0.303 0.000 0.633 63 G HN 0.594 nan 8.290 nan 0.000 0.525 64 H N -1.160 118.012 119.070 0.170 0.000 3.457 64 H HA 0.495 5.051 4.556 0.000 0.000 0.255 64 H C 0.959 176.396 175.328 0.181 0.000 1.082 64 H CA 0.903 57.124 56.048 0.288 0.000 1.189 64 H CB 1.053 31.016 29.762 0.334 0.000 1.511 64 H HN 0.455 nan 8.280 nan 0.000 0.527 65 S N 0.133 115.961 115.700 0.214 0.000 2.724 65 S HA 0.435 4.905 4.470 0.000 0.000 0.278 65 S C -1.707 173.067 174.600 0.290 0.000 1.190 65 S CA -0.394 57.936 58.200 0.217 0.000 0.860 65 S CB 1.596 64.898 63.200 0.170 0.000 1.206 65 S HN 0.009 nan 8.310 nan 0.000 0.507 66 V N 2.655 122.804 119.914 0.391 0.000 2.513 66 V HA 0.842 4.962 4.120 0.000 0.000 0.299 66 V C -0.829 175.414 176.094 0.247 0.000 1.035 66 V CA -0.506 61.955 62.300 0.268 0.000 0.889 66 V CB 1.396 33.356 31.823 0.228 0.000 0.988 66 V HN 0.891 nan 8.190 nan 0.000 0.440 67 M N 7.302 127.004 119.600 0.170 0.000 2.213 67 M HA 0.566 5.046 4.480 0.000 0.000 0.286 67 M C -1.343 175.005 176.300 0.079 0.000 1.008 67 M CA -0.471 54.923 55.300 0.157 0.000 0.937 67 M CB 1.874 34.566 32.600 0.154 0.000 1.600 67 M HN 0.702 nan 8.290 nan 0.000 0.450 68 M N 4.903 124.512 119.600 0.014 0.000 2.216 68 M HA 0.392 4.872 4.480 0.000 0.000 0.356 68 M C -0.824 175.459 176.300 -0.028 0.000 1.205 68 M CA -0.351 54.921 55.300 -0.047 0.000 1.122 68 M CB 0.980 33.435 32.600 -0.241 0.000 1.571 68 M HN 0.550 nan 8.290 nan 0.000 0.464 69 L N 4.949 126.203 121.223 0.053 0.000 2.283 69 L HA 0.195 4.535 4.340 0.000 0.000 0.287 69 L C 0.660 177.610 176.870 0.133 0.000 1.073 69 L CA -0.076 54.815 54.840 0.085 0.000 0.822 69 L CB 0.407 42.535 42.059 0.115 0.000 1.186 69 L HN 0.866 nan 8.230 nan 0.000 0.436 70 L N 1.875 123.123 121.223 0.042 0.000 2.513 70 L HA 0.109 4.449 4.340 0.000 0.000 0.222 70 L C 0.641 177.622 176.870 0.185 0.000 1.096 70 L CA 0.066 54.956 54.840 0.083 0.000 0.857 70 L CB -0.168 41.791 42.059 -0.167 0.000 1.026 70 L HN 0.656 nan 8.230 nan 0.000 0.469 71 E N 1.271 121.540 120.200 0.115 0.000 2.440 71 E HA -0.224 4.126 4.350 0.000 0.000 0.246 71 E C -0.490 176.167 176.600 0.095 0.000 1.165 71 E CA 0.256 56.718 56.400 0.103 0.000 0.726 71 E CB -1.265 28.501 29.700 0.110 0.000 1.271 71 E HN 0.583 nan 8.360 nan 0.000 0.397 77 A N 1.280 124.203 122.820 0.172 0.000 2.594 77 A HA 0.857 5.177 4.320 0.000 0.000 0.291 77 A C -1.061 176.697 177.584 0.291 0.000 1.105 77 A CA -0.347 51.812 52.037 0.202 0.000 0.694 77 A CB 1.707 20.700 19.000 -0.011 0.000 1.291 77 A HN 0.193 nan 8.150 nan 0.000 0.410 78 S N -0.546 115.413 115.700 0.433 0.000 2.615 78 S HA 0.814 5.284 4.470 0.000 0.000 0.269 78 S C -0.781 174.079 174.600 0.433 0.000 1.161 78 S CA -0.175 58.282 58.200 0.428 0.000 0.817 78 S CB 0.833 64.194 63.200 0.269 0.000 1.131 78 S HN 1.994 nan 8.310 nan 0.000 0.467 79 I N -1.205 119.529 120.570 0.273 0.000 3.042 79 I HA 0.949 5.119 4.170 0.000 0.000 0.310 79 I C -0.573 175.603 176.117 0.097 0.000 1.117 79 I CA -0.893 60.453 61.300 0.077 0.000 1.003 79 I CB 2.107 40.030 38.000 -0.129 0.000 1.228 79 I HN 1.025 nan 8.210 nan 0.000 0.443 80 S N 1.349 117.086 115.700 0.062 0.000 2.790 80 S HA 0.953 5.423 4.470 0.000 0.000 0.292 80 S C 0.063 174.670 174.600 0.011 0.000 1.197 80 S CA -0.311 57.924 58.200 0.059 0.000 0.851 80 S CB 0.764 63.992 63.200 0.046 0.000 1.217 80 S HN 2.300 nan 8.310 nan 0.000 0.526 81 G N 0.023 108.813 108.800 -0.018 0.000 2.645 81 G HA2 0.302 4.262 3.960 0.000 0.000 0.239 81 G HA3 0.302 4.262 3.960 0.000 0.000 0.239 81 G C 0.998 175.582 174.900 -0.527 0.000 1.331 81 G CA 0.830 45.889 45.100 -0.068 0.000 0.890 81 G HN 2.652 nan 8.290 nan 0.000 0.572 82 G N -1.420 106.875 108.800 -0.841 0.000 2.176 82 G HA2 0.360 4.320 3.960 0.000 0.000 0.252 82 G HA3 0.360 4.320 3.960 0.000 0.000 0.252 82 G C 2.115 176.617 174.900 -0.662 0.000 1.024 82 G CA 0.867 45.015 45.100 -1.586 0.000 0.755 82 G HN 3.037 nan 8.290 nan 0.000 0.507 83 G N -1.619 106.998 108.800 -0.305 0.000 2.212 83 G HA2 -0.260 3.700 3.960 0.000 0.000 0.267 83 G HA3 -0.260 3.700 3.960 0.000 0.000 0.267 83 G C 0.556 175.375 174.900 -0.134 0.000 1.002 83 G CA 0.965 45.980 45.100 -0.143 0.000 0.729 83 G HN 1.386 nan 8.290 nan 0.000 0.517 84 L N 0.146 121.258 121.223 -0.185 0.000 2.439 84 L HA 0.359 4.699 4.340 0.000 0.000 0.261 84 L C 0.008 176.893 176.870 0.025 0.000 1.153 84 L CA -1.578 53.220 54.840 -0.071 0.000 0.808 84 L CB 0.679 42.690 42.059 -0.080 0.000 1.126 84 L HN -0.032 nan 8.230 nan 0.000 0.460 85 P HA 0.121 nan 4.420 nan 0.000 0.235 85 P C -0.223 177.107 177.300 0.050 0.000 1.177 85 P CA 0.531 63.668 63.100 0.062 0.000 0.785 85 P CB 0.670 32.409 31.700 0.065 0.000 0.885 86 A N -0.395 122.490 122.820 0.109 0.000 2.581 86 A HA 0.676 4.996 4.320 0.000 0.000 0.290 86 A C -3.141 174.507 177.584 0.105 0.000 1.119 86 A CA -1.511 50.534 52.037 0.013 0.000 0.670 86 A CB 0.563 19.482 19.000 -0.135 0.000 1.280 86 A HN -0.231 nan 8.150 nan 0.000 0.425 87 P HA 0.498 nan 4.420 nan 0.000 0.275 87 P C -1.452 175.907 177.300 0.099 0.000 1.228 87 P CA 0.339 63.508 63.100 0.116 0.000 0.786 87 P CB 0.151 31.883 31.700 0.053 0.000 0.927 88 Y N 0.041 120.365 120.300 0.041 0.000 2.409 88 Y HA 0.328 4.878 4.550 0.000 0.000 0.343 88 Y C 0.667 176.674 175.900 0.179 0.000 0.973 88 Y CA -0.453 57.697 58.100 0.083 0.000 1.064 88 Y CB 1.883 40.371 38.460 0.047 0.000 1.207 88 Y HN 0.253 nan 8.280 nan 0.000 0.452 89 Q N 1.998 121.967 119.800 0.283 0.000 2.241 89 Q HA 0.686 5.026 4.340 0.000 0.000 0.254 89 Q C -0.500 175.668 176.000 0.280 0.000 0.917 89 Q CA -1.009 54.954 55.803 0.266 0.000 0.919 89 Q CB 1.859 30.684 28.738 0.145 0.000 1.237 89 Q HN 0.777 nan 8.270 nan 0.000 0.434 90 A N 2.635 125.593 122.820 0.229 0.000 2.450 90 A HA 0.125 4.445 4.320 0.000 0.000 0.255 90 A C 0.423 177.969 177.584 -0.063 0.000 1.096 90 A CA -0.159 51.812 52.037 -0.110 0.000 0.778 90 A CB 0.331 19.240 19.000 -0.151 0.000 1.031 90 A HN 0.630 nan 8.150 nan 0.000 0.494 91 K N 0.563 120.900 120.400 -0.106 0.000 2.286 91 K HA 0.134 4.454 4.320 0.000 0.000 0.203 91 K C 0.279 176.860 176.600 -0.032 0.000 1.078 91 K CA 1.128 57.401 56.287 -0.023 0.000 0.957 91 K CB 0.056 32.566 32.500 0.016 0.000 1.018 91 K HN 0.972 nan 8.250 nan 0.000 0.484 92 Q N -0.578 119.186 119.800 -0.060 0.000 2.633 92 Q HA 0.589 4.929 4.340 0.000 0.000 0.289 92 Q C -1.454 174.528 176.000 -0.031 0.000 0.940 92 Q CA -0.781 55.010 55.803 -0.021 0.000 0.785 92 Q CB 1.849 30.633 28.738 0.076 0.000 1.467 92 Q HN 0.046 nan 8.270 nan 0.000 0.401 93 L N 2.036 123.240 121.223 -0.032 0.000 2.408 93 L HA 0.756 5.096 4.340 0.000 0.000 0.268 93 L C -1.347 175.569 176.870 0.077 0.000 0.986 93 L CA -0.375 54.436 54.840 -0.048 0.000 0.820 93 L CB 1.749 43.691 42.059 -0.196 0.000 1.303 93 L HN 1.002 nan 8.230 nan 0.000 0.411 94 H N 3.118 122.256 119.070 0.114 0.000 2.942 94 H HA 0.679 5.235 4.556 0.000 0.000 0.316 94 H C -1.952 173.455 175.328 0.132 0.000 1.323 94 H CA -1.026 55.099 56.048 0.127 0.000 1.144 94 H CB 1.892 31.738 29.762 0.139 0.000 1.866 94 H HN 0.523 nan 8.280 nan 0.000 0.545 95 L N 0.552 121.925 121.223 0.249 0.000 2.376 95 L HA 0.410 4.750 4.340 0.000 0.000 0.258 95 L C -0.530 176.420 176.870 0.133 0.000 1.013 95 L CA -0.618 54.337 54.840 0.192 0.000 0.822 95 L CB 2.398 44.562 42.059 0.174 0.000 1.388 95 L HN 0.621 nan 8.230 nan 0.000 0.413 96 H N 0.005 119.208 119.070 0.222 0.000 2.622 96 H HA 0.635 5.191 4.556 0.000 0.000 0.363 96 H C -1.514 173.893 175.328 0.131 0.000 1.151 96 H CA -0.556 55.508 56.048 0.027 0.000 1.184 96 H CB 2.298 32.058 29.762 -0.004 0.000 1.643 96 H HN 0.734 nan 8.280 nan 0.000 0.531 97 W N 0.848 122.136 121.300 -0.020 0.000 2.989 97 W HA 0.545 5.205 4.660 0.000 0.000 0.344 97 W C -1.216 175.257 176.519 -0.077 0.000 1.233 97 W CA -0.806 56.489 57.345 -0.083 0.000 1.187 97 W CB 0.788 30.131 29.460 -0.196 0.000 1.443 97 W HN 0.524 nan 8.180 nan 0.000 0.573 98 S N -0.675 115.122 115.700 0.162 0.000 3.137 98 S HA 0.524 4.994 4.470 0.000 0.000 0.292 98 S C -0.567 174.136 174.600 0.172 0.000 1.041 98 S CA 0.212 58.447 58.200 0.058 0.000 0.956 98 S CB 0.730 63.878 63.200 -0.087 0.000 1.360 98 S HN 0.695 nan 8.310 nan 0.000 0.690 99 D N 0.234 120.663 120.400 0.048 0.000 2.556 99 D HA 0.316 4.956 4.640 0.000 0.000 0.237 99 D C -0.361 175.931 176.300 -0.015 0.000 1.296 99 D CA -0.057 53.975 54.000 0.052 0.000 0.807 99 D CB -0.344 40.492 40.800 0.061 0.000 1.084 99 D HN 0.291 nan 8.370 nan 0.000 0.510 100 L N 1.086 122.249 121.223 -0.101 0.000 2.362 100 L HA 0.424 4.764 4.340 0.000 0.000 0.271 100 L C -1.686 175.057 176.870 -0.211 0.000 1.002 100 L CA -2.088 52.651 54.840 -0.167 0.000 0.818 100 L CB 3.053 44.904 42.059 -0.346 0.000 1.298 100 L HN -0.321 nan 8.230 nan 0.000 0.420 101 P HA -0.134 nan 4.420 nan 0.000 0.229 101 P C 0.560 177.859 177.300 -0.000 0.000 1.160 101 P CA 0.978 64.072 63.100 -0.010 0.000 0.777 101 P CB 0.001 31.727 31.700 0.043 0.000 0.814 102 Y N -0.204 120.082 120.300 -0.024 0.000 2.532 102 Y HA 0.433 4.983 4.550 0.000 0.000 0.283 102 Y C 1.081 176.970 175.900 -0.019 0.000 1.181 102 Y CA -0.625 57.450 58.100 -0.042 0.000 1.256 102 Y CB -0.247 38.185 38.460 -0.048 0.000 1.112 102 Y HN -0.100 nan 8.280 nan 0.000 0.521 103 K N -0.485 119.714 120.400 -0.334 0.000 2.722 103 K HA 0.303 4.623 4.320 0.000 0.000 0.174 103 K C 0.513 177.003 176.600 -0.183 0.000 1.173 103 K CA 0.386 56.486 56.287 -0.311 0.000 1.143 103 K CB -0.068 32.085 32.500 -0.578 0.000 0.850 103 K HN 0.216 nan 8.250 nan 0.000 0.477 104 G N 0.945 109.717 108.800 -0.047 0.000 3.233 104 G HA2 0.058 4.018 3.960 0.000 0.000 0.234 104 G HA3 0.058 4.018 3.960 0.000 0.000 0.234 104 G C 0.290 175.246 174.900 0.093 0.000 1.137 104 G CA 0.095 45.201 45.100 0.010 0.000 0.763 104 G HN 0.390 nan 8.290 nan 0.000 0.549 105 S N -0.749 115.055 115.700 0.172 0.000 2.652 105 S HA 0.405 4.875 4.470 0.000 0.000 0.270 105 S C 0.697 175.404 174.600 0.179 0.000 1.243 105 S CA -0.491 57.838 58.200 0.216 0.000 0.999 105 S CB 2.050 65.439 63.200 0.314 0.000 0.973 105 S HN 0.247 nan 8.310 nan 0.000 0.544 106 E N 0.436 120.698 120.200 0.104 0.000 2.045 106 E HA 0.024 4.374 4.350 0.000 0.000 0.190 106 E C -0.165 176.368 176.600 -0.111 0.000 0.968 106 E CA 0.462 56.848 56.400 -0.023 0.000 0.813 106 E CB -0.370 29.239 29.700 -0.152 0.000 0.780 106 E HN 0.753 nan 8.360 nan 0.000 0.455 107 H N 1.215 120.268 119.070 -0.027 0.000 2.871 107 H HA 0.064 4.620 4.556 0.000 0.000 0.355 107 H C 0.125 175.408 175.328 -0.076 0.000 1.092 107 H CA 0.252 56.246 56.048 -0.091 0.000 1.420 107 H CB 0.584 30.279 29.762 -0.111 0.000 1.400 107 H HN 0.022 nan 8.280 nan 0.000 0.604 108 S N 2.300 117.925 115.700 -0.124 0.000 2.568 108 S HA 0.611 5.081 4.470 0.000 0.000 0.302 108 S C -0.787 173.741 174.600 -0.120 0.000 1.082 108 S CA -1.153 56.910 58.200 -0.229 0.000 1.009 108 S CB 1.385 64.186 63.200 -0.664 0.000 1.069 108 S HN 0.452 nan 8.310 nan 0.000 0.500 109 L N 1.906 123.115 121.223 -0.024 0.000 2.319 109 L HA 0.432 4.772 4.340 0.000 0.000 0.281 109 L C -0.616 176.212 176.870 -0.071 0.000 1.005 109 L CA -0.530 54.264 54.840 -0.076 0.000 0.828 109 L CB 0.999 43.095 42.059 0.062 0.000 1.227 109 L HN 0.803 nan 8.230 nan 0.000 0.415 110 D N 3.336 123.660 120.400 -0.126 0.000 2.751 110 D HA -0.206 4.434 4.640 0.000 0.000 0.233 110 D C 1.175 177.422 176.300 -0.087 0.000 1.149 110 D CA 1.421 55.366 54.000 -0.092 0.000 0.682 110 D CB -0.728 40.039 40.800 -0.054 0.000 1.068 110 D HN 1.119 nan 8.370 nan 0.000 0.429 111 G N -0.354 108.373 108.800 -0.122 0.000 2.184 111 G HA2 -0.346 3.614 3.960 0.000 0.000 0.264 111 G HA3 -0.346 3.614 3.960 0.000 0.000 0.264 111 G C 0.019 174.852 174.900 -0.111 0.000 0.975 111 G CA 0.544 45.573 45.100 -0.119 0.000 0.642 111 G HN 0.503 nan 8.290 nan 0.000 0.536 112 E N 1.036 121.167 120.200 -0.115 0.000 2.146 112 E HA 0.422 4.772 4.350 0.000 0.000 0.282 112 E C -0.074 176.456 176.600 -0.117 0.000 0.989 112 E CA -0.657 55.672 56.400 -0.118 0.000 0.799 112 E CB 0.860 30.442 29.700 -0.197 0.000 1.088 112 E HN 0.480 nan 8.360 nan 0.000 0.397 113 H N 2.024 121.071 119.070 -0.038 0.000 2.495 113 H HA 0.336 4.893 4.556 0.000 0.000 0.350 113 H C -0.441 174.858 175.328 -0.047 0.000 1.202 113 H CA -0.084 56.009 56.048 0.076 0.000 1.322 113 H CB 0.839 30.640 29.762 0.066 0.000 1.544 113 H HN 0.358 nan 8.280 nan 0.000 0.565 114 F N -1.274 118.781 119.950 0.176 0.000 2.631 114 F HA 0.351 4.878 4.527 0.000 0.000 0.350 114 F C 1.404 177.248 175.800 0.073 0.000 1.080 114 F CA -0.574 57.492 58.000 0.110 0.000 1.026 114 F CB 0.754 39.811 39.000 0.096 0.000 1.347 114 F HN 0.583 nan 8.300 nan 0.000 0.501 115 A N 0.506 123.469 122.820 0.238 0.000 2.014 115 A HA 0.189 4.509 4.320 0.000 0.000 0.218 115 A C 0.319 177.973 177.584 0.117 0.000 1.163 115 A CA 1.247 53.348 52.037 0.107 0.000 0.652 115 A CB -0.400 18.637 19.000 0.061 0.000 0.808 115 A HN 0.604 nan 8.150 nan 0.000 0.449 116 M N -2.565 117.123 119.600 0.146 0.000 2.773 116 M HA 0.451 4.931 4.480 0.000 0.000 0.270 116 M C -1.304 175.081 176.300 0.142 0.000 1.238 116 M CA -0.437 54.942 55.300 0.131 0.000 0.832 116 M CB 2.120 34.722 32.600 0.003 0.000 1.672 116 M HN 0.146 nan 8.290 nan 0.000 0.480 117 E N 1.717 122.003 120.200 0.143 0.000 2.278 117 E HA 0.606 4.956 4.350 0.000 0.000 0.272 117 E C -1.968 174.665 176.600 0.056 0.000 0.890 117 E CA -0.502 55.965 56.400 0.112 0.000 0.770 117 E CB 2.655 32.413 29.700 0.098 0.000 1.212 117 E HN 0.715 nan 8.360 nan 0.000 0.415 118 M N 4.302 123.972 119.600 0.118 0.000 2.300 118 M HA 0.372 4.852 4.480 0.000 0.000 0.348 118 M C -1.518 174.899 176.300 0.196 0.000 1.151 118 M CA -0.393 54.976 55.300 0.115 0.000 1.046 118 M CB 0.936 33.659 32.600 0.205 0.000 1.647 118 M HN 0.667 nan 8.290 nan 0.000 0.451 119 H N 5.017 124.128 119.070 0.068 0.000 2.505 119 H HA 0.506 5.062 4.556 0.000 0.000 0.338 119 H C -1.111 174.189 175.328 -0.047 0.000 1.057 119 H CA -0.831 55.232 56.048 0.026 0.000 1.202 119 H CB 1.623 31.325 29.762 -0.099 0.000 1.466 119 H HN 0.600 nan 8.280 nan 0.000 0.499 120 I N 4.149 124.867 120.570 0.248 0.000 2.354 120 I HA 0.192 4.362 4.170 0.000 0.000 0.286 120 I C -0.515 175.663 176.117 0.102 0.000 1.007 120 I CA -0.861 60.524 61.300 0.141 0.000 1.167 120 I CB 1.558 39.732 38.000 0.290 0.000 1.320 120 I HN 0.255 nan 8.210 nan 0.000 0.458 121 V N 6.212 126.106 119.914 -0.034 0.000 2.364 121 V HA 0.308 4.428 4.120 0.000 0.000 0.272 121 V C -0.346 175.691 176.094 -0.096 0.000 1.036 121 V CA -0.422 61.883 62.300 0.009 0.000 0.880 121 V CB 0.568 32.440 31.823 0.082 0.000 0.991 121 V HN 0.614 nan 8.190 nan 0.000 0.460 122 H N 2.217 121.321 119.070 0.057 0.000 2.710 122 H HA 0.737 5.293 4.556 0.000 0.000 0.361 122 H C -0.582 174.874 175.328 0.214 0.000 1.175 122 H CA -0.911 55.227 56.048 0.149 0.000 1.206 122 H CB 1.578 31.465 29.762 0.208 0.000 1.750 122 H HN 0.629 nan 8.280 nan 0.000 0.553 123 E N 0.690 121.099 120.200 0.348 0.000 2.176 123 E HA 0.235 4.585 4.350 0.000 0.000 0.267 123 E C -0.875 175.733 176.600 0.012 0.000 0.893 123 E CA -0.952 55.563 56.400 0.191 0.000 0.761 123 E CB 1.138 30.895 29.700 0.094 0.000 1.133 123 E HN 0.429 nan 8.360 nan 0.000 0.409 124 K N 2.886 123.129 120.400 -0.261 0.000 2.436 124 K HA 0.026 4.346 4.320 0.000 0.000 0.275 124 K C -0.605 175.745 176.600 -0.418 0.000 0.999 124 K CA 0.140 55.904 56.287 -0.872 0.000 0.980 124 K CB 0.548 32.659 32.500 -0.649 0.000 0.919 124 K HN 0.569 nan 8.250 nan 0.000 0.484 125 E N 4.397 124.358 120.200 -0.399 0.000 1.941 125 E HA 0.049 4.399 4.350 0.000 0.000 0.275 125 E C -0.577 175.922 176.600 -0.169 0.000 1.113 125 E CA -0.149 56.137 56.400 -0.190 0.000 0.878 125 E CB 0.894 30.522 29.700 -0.120 0.000 1.070 125 E HN 0.360 nan 8.360 nan 0.000 0.399 138 E N 1.264 121.478 120.200 0.024 0.000 2.418 138 E HA -0.126 4.224 4.350 0.000 0.000 0.197 138 E C -0.089 176.525 176.600 0.024 0.000 1.026 138 E CA 1.065 57.481 56.400 0.028 0.000 0.862 138 E CB -0.067 29.653 29.700 0.033 0.000 0.799 138 E HN 0.424 nan 8.360 nan 0.000 0.518 139 D N 0.337 120.761 120.400 0.039 0.000 2.650 139 D HA 0.006 4.646 4.640 0.000 0.000 0.265 139 D C 1.104 177.493 176.300 0.148 0.000 1.339 139 D CA -0.310 53.731 54.000 0.069 0.000 0.816 139 D CB 0.509 41.362 40.800 0.089 0.000 1.091 139 D HN 0.046 nan 8.370 nan 0.000 0.483 140 E N 0.871 121.121 120.200 0.084 0.000 2.153 140 E HA -0.015 4.335 4.350 0.000 0.000 0.194 140 E C 0.014 176.709 176.600 0.158 0.000 0.988 140 E CA 0.941 57.386 56.400 0.074 0.000 0.811 140 E CB 0.035 29.751 29.700 0.027 0.000 0.746 140 E HN 0.527 nan 8.360 nan 0.000 0.466 141 I N 0.567 121.211 120.570 0.123 0.000 2.433 141 I HA 0.464 4.634 4.170 0.000 0.000 0.292 141 I C -0.708 175.384 176.117 -0.042 0.000 1.001 141 I CA -0.984 60.370 61.300 0.091 0.000 1.119 141 I CB 1.990 39.971 38.000 -0.033 0.000 1.289 141 I HN -0.025 nan 8.210 nan 0.000 0.438 142 A N 6.627 129.388 122.820 -0.098 0.000 2.258 142 A HA 0.700 5.020 4.320 0.000 0.000 0.316 142 A C -0.602 176.820 177.584 -0.271 0.000 1.279 142 A CA -0.475 51.318 52.037 -0.407 0.000 0.876 142 A CB 0.731 19.198 19.000 -0.888 0.000 1.170 142 A HN 0.452 nan 8.150 nan 0.000 0.520 143 V N 4.349 123.945 119.914 -0.530 0.000 2.394 143 V HA 0.286 4.406 4.120 0.000 0.000 0.282 143 V C 0.019 175.950 176.094 -0.271 0.000 1.031 143 V CA -0.331 61.696 62.300 -0.454 0.000 0.881 143 V CB 1.290 32.496 31.823 -1.028 0.000 0.982 143 V HN 0.753 nan 8.190 nan 0.000 0.451 144 L N 4.831 126.055 121.223 0.002 0.000 2.260 144 L HA 0.694 5.034 4.340 0.000 0.000 0.289 144 L C 0.390 177.330 176.870 0.117 0.000 1.057 144 L CA -0.177 54.681 54.840 0.030 0.000 0.811 144 L CB 1.221 43.421 42.059 0.234 0.000 1.184 144 L HN 0.748 nan 8.230 nan 0.000 0.429 145 A N 4.565 127.403 122.820 0.029 0.000 2.318 145 A HA 0.814 5.134 4.320 0.000 0.000 0.324 145 A C -1.095 176.434 177.584 -0.092 0.000 1.170 145 A CA -0.325 51.870 52.037 0.263 0.000 0.810 145 A CB 0.590 19.899 19.000 0.515 0.000 1.198 145 A HN 0.518 nan 8.150 nan 0.000 0.484 146 F N 1.597 121.710 119.950 0.271 0.000 2.520 146 F HA 0.554 5.081 4.527 0.000 0.000 0.322 146 F C -0.041 175.797 175.800 0.062 0.000 1.103 146 F CA -0.515 57.581 58.000 0.161 0.000 0.926 146 F CB 1.917 40.971 39.000 0.089 0.000 1.154 146 F HN 0.366 nan 8.300 nan 0.000 0.453 147 L N 3.426 124.708 121.223 0.099 0.000 2.325 147 L HA 0.694 5.034 4.340 0.000 0.000 0.279 147 L C -0.698 176.137 176.870 -0.058 0.000 1.054 147 L CA -0.960 53.803 54.840 -0.127 0.000 0.804 147 L CB 1.575 43.217 42.059 -0.695 0.000 1.200 147 L HN 0.299 nan 8.230 nan 0.000 0.436 148 V N 2.122 122.057 119.914 0.035 0.000 2.448 148 V HA 0.309 4.429 4.120 0.000 0.000 0.295 148 V C -0.257 175.942 176.094 0.174 0.000 1.025 148 V CA -0.682 61.650 62.300 0.054 0.000 0.859 148 V CB 1.720 33.529 31.823 -0.024 0.000 0.988 148 V HN 0.830 nan 8.190 nan 0.000 0.431 149 E N 4.068 124.366 120.200 0.163 0.000 2.202 149 E HA 0.823 5.173 4.350 0.000 0.000 0.272 149 E C -0.460 176.169 176.600 0.048 0.000 0.951 149 E CA -0.862 55.650 56.400 0.186 0.000 0.813 149 E CB 2.287 32.142 29.700 0.259 0.000 1.151 149 E HN 0.646 nan 8.360 nan 0.000 0.398 150 A N 1.501 124.338 122.820 0.027 0.000 2.340 150 A HA 0.306 4.626 4.320 0.000 0.000 0.268 150 A C 0.834 178.385 177.584 -0.056 0.000 1.100 150 A CA -0.181 51.838 52.037 -0.030 0.000 0.803 150 A CB 0.540 19.524 19.000 -0.026 0.000 1.043 150 A HN 0.793 nan 8.150 nan 0.000 0.488 151 T N -0.685 113.734 114.554 -0.225 0.000 3.069 151 T HA 0.141 4.491 4.350 0.000 0.000 0.252 151 T C 0.521 175.216 174.700 -0.009 0.000 1.053 151 T CA 0.153 62.105 62.100 -0.246 0.000 0.964 151 T CB -0.187 68.623 68.868 -0.097 0.000 1.005 151 T HN 0.659 nan 8.240 nan 0.000 0.532 152 Q N 2.009 121.806 119.800 -0.004 0.000 2.314 152 Q HA 0.375 4.715 4.340 0.000 0.000 0.257 152 Q C -0.880 175.185 176.000 0.109 0.000 0.975 152 Q CA -0.433 55.404 55.803 0.056 0.000 0.933 152 Q CB 0.987 29.737 28.738 0.020 0.000 1.195 152 Q HN 0.231 nan 8.270 nan 0.000 0.426 153 V N 5.161 125.156 119.914 0.134 0.000 2.521 153 V HA 0.000 4.120 4.120 0.000 0.000 0.286 153 V C 0.540 176.667 176.094 0.056 0.000 1.034 153 V CA -0.218 62.142 62.300 0.101 0.000 1.045 153 V CB 0.758 32.606 31.823 0.041 0.000 0.974 153 V HN 0.700 nan 8.190 nan 0.000 0.480 154 N N 4.606 123.334 118.700 0.047 0.000 2.469 154 N HA 0.102 4.842 4.740 0.000 0.000 0.239 154 N C 0.986 176.554 175.510 0.097 0.000 1.053 154 N CA -0.303 52.780 53.050 0.055 0.000 0.937 154 N CB 1.271 39.758 38.487 0.000 0.000 1.163 154 N HN 0.579 nan 8.380 nan 0.000 0.509 155 E N 2.692 122.935 120.200 0.072 0.000 2.110 155 E HA -0.098 4.253 4.350 0.000 0.000 0.193 155 E C 1.548 178.194 176.600 0.077 0.000 0.988 155 E CA 0.979 57.415 56.400 0.060 0.000 0.804 155 E CB -0.313 29.408 29.700 0.035 0.000 0.745 155 E HN 0.806 nan 8.360 nan 0.000 0.458 156 G N -0.494 108.363 108.800 0.095 0.000 2.448 156 G HA2 -0.223 3.737 3.960 0.000 0.000 0.219 156 G HA3 -0.223 3.737 3.960 0.000 0.000 0.219 156 G C 1.193 176.128 174.900 0.057 0.000 1.127 156 G CA 0.107 45.246 45.100 0.064 0.000 0.766 156 G HN 0.175 nan 8.290 nan 0.000 0.552 157 F N 0.640 120.576 119.950 -0.023 0.000 2.748 157 F HA 0.138 4.665 4.527 0.000 0.000 0.299 157 F C 2.679 178.466 175.800 -0.022 0.000 1.154 157 F CA 0.350 58.341 58.000 -0.015 0.000 1.446 157 F CB 0.295 39.303 39.000 0.012 0.000 1.112 157 F HN 0.086 nan 8.300 nan 0.000 0.584 158 Q N 0.083 119.950 119.800 0.112 0.000 2.119 158 Q HA -0.100 4.240 4.340 0.000 0.000 0.201 158 Q C -0.433 175.566 176.000 -0.001 0.000 0.972 158 Q CA 1.302 57.136 55.803 0.051 0.000 0.847 158 Q CB -1.632 27.122 28.738 0.026 0.000 0.903 158 Q HN 0.280 nan 8.270 nan 0.000 0.433 159 P HA -0.153 nan 4.420 nan 0.000 0.215 159 P C 1.591 178.861 177.300 -0.050 0.000 1.153 159 P CA 0.888 63.972 63.100 -0.027 0.000 0.853 159 P CB -0.097 31.594 31.700 -0.015 0.000 0.788 160 L N -0.744 120.432 121.223 -0.078 0.000 2.027 160 L HA -0.105 4.235 4.340 0.000 0.000 0.206 160 L C 2.112 178.898 176.870 -0.140 0.000 1.074 160 L CA 1.904 56.682 54.840 -0.104 0.000 0.745 160 L CB -1.198 40.771 42.059 -0.151 0.000 0.898 160 L HN -0.195 nan 8.230 nan 0.000 0.433 161 V N 0.034 119.882 119.914 -0.109 0.000 2.407 161 V HA -0.258 3.862 4.120 0.000 0.000 0.248 161 V C 2.505 178.482 176.094 -0.196 0.000 1.055 161 V CA 1.977 64.142 62.300 -0.226 0.000 1.049 161 V CB -0.680 31.081 31.823 -0.103 0.000 0.662 161 V HN 0.521 nan 8.190 nan 0.000 0.455 162 E N 0.472 120.603 120.200 -0.114 0.000 2.110 162 E HA -0.178 4.172 4.350 0.000 0.000 0.193 162 E C 2.264 178.805 176.600 -0.098 0.000 0.988 162 E CA 1.266 57.610 56.400 -0.094 0.000 0.804 162 E CB -0.336 29.329 29.700 -0.059 0.000 0.745 162 E HN 0.611 nan 8.360 nan 0.000 0.458 163 A N 1.109 123.870 122.820 -0.099 0.000 2.015 163 A HA -0.103 4.217 4.320 0.000 0.000 0.219 163 A C 2.130 179.651 177.584 -0.105 0.000 1.163 163 A CA 0.695 52.684 52.037 -0.081 0.000 0.646 163 A CB -0.507 18.458 19.000 -0.058 0.000 0.806 163 A HN 0.136 nan 8.150 nan 0.000 0.448 164 L N 0.574 121.689 121.223 -0.179 0.000 2.127 164 L HA -0.195 4.145 4.340 0.000 0.000 0.211 164 L C 2.619 179.411 176.870 -0.130 0.000 1.089 164 L CA 1.587 56.302 54.840 -0.207 0.000 0.757 164 L CB -0.603 41.217 42.059 -0.399 0.000 0.899 164 L HN 0.558 nan 8.230 nan 0.000 0.434 165 S N -1.295 114.339 115.700 -0.111 0.000 2.607 165 S HA -0.002 4.468 4.470 0.000 0.000 0.224 165 S C 1.313 175.896 174.600 -0.030 0.000 0.969 165 S CA 0.326 58.488 58.200 -0.063 0.000 0.927 165 S CB -0.295 62.870 63.200 -0.059 0.000 0.772 165 S HN 0.430 nan 8.310 nan 0.000 0.533 166 N N 1.941 120.621 118.700 -0.034 0.000 2.336 166 N HA 0.231 4.971 4.740 0.000 0.000 0.189 166 N C 0.564 176.072 175.510 -0.003 0.000 1.113 166 N CA 0.349 53.390 53.050 -0.015 0.000 0.858 166 N CB 0.255 38.731 38.487 -0.018 0.000 0.970 166 N HN 0.770 nan 8.380 nan 0.000 0.471 167 I N -2.745 117.823 120.570 -0.004 0.000 2.944 167 I HA 0.410 4.580 4.170 0.000 0.000 0.334 167 I C -2.143 174.000 176.117 0.043 0.000 1.420 167 I CA -1.615 59.695 61.300 0.016 0.000 0.856 167 I CB 1.538 39.545 38.000 0.013 0.000 2.091 167 I HN -0.314 nan 8.210 nan 0.000 0.571 168 P HA -0.004 nan 4.420 nan 0.000 0.222 168 P C 0.219 177.644 177.300 0.209 0.000 1.153 168 P CA 1.167 64.368 63.100 0.167 0.000 0.798 168 P CB 0.283 32.112 31.700 0.215 0.000 0.796 169 K N 0.112 120.580 120.400 0.113 0.000 2.259 169 K HA 0.437 4.757 4.320 0.000 0.000 0.249 169 K C -2.625 174.007 176.600 0.053 0.000 0.942 169 K CA -2.938 53.400 56.287 0.085 0.000 0.816 169 K CB 1.153 33.672 32.500 0.032 0.000 1.155 169 K HN -0.170 nan 8.250 nan 0.000 0.428 170 P HA -0.089 nan 4.420 nan 0.000 0.264 170 P C -0.748 176.557 177.300 0.007 0.000 1.183 170 P CA 0.713 63.818 63.100 0.009 0.000 0.763 170 P CB 0.349 32.036 31.700 -0.023 0.000 0.807 171 E N -1.100 119.106 120.200 0.010 0.000 3.763 171 E HA -0.194 4.156 4.350 0.000 0.000 0.319 171 E C -0.229 176.382 176.600 0.018 0.000 0.804 171 E CA 0.375 56.783 56.400 0.014 0.000 1.196 171 E CB -1.516 28.188 29.700 0.006 0.000 1.607 171 E HN 0.517 nan 8.360 nan 0.000 0.431 172 M N 0.790 120.403 119.600 0.022 0.000 2.277 172 M HA 0.322 4.802 4.480 0.000 0.000 0.350 172 M C 0.308 176.624 176.300 0.026 0.000 1.180 172 M CA -0.129 55.184 55.300 0.022 0.000 1.103 172 M CB 1.544 34.157 32.600 0.022 0.000 1.577 172 M HN 0.113 nan 8.290 nan 0.000 0.459 173 S N 1.250 116.964 115.700 0.023 0.000 2.632 173 S HA 0.871 5.341 4.470 0.000 0.000 0.289 173 S C -0.675 173.937 174.600 0.020 0.000 1.115 173 S CA -0.689 57.528 58.200 0.028 0.000 0.889 173 S CB 2.504 65.724 63.200 0.034 0.000 1.116 173 S HN 0.772 nan 8.310 nan 0.000 0.486 174 T N -0.056 114.511 114.554 0.022 0.000 2.792 174 T HA 0.627 4.977 4.350 0.000 0.000 0.303 174 T C -1.483 173.230 174.700 0.022 0.000 1.310 174 T CA -0.373 61.736 62.100 0.014 0.000 1.007 174 T CB 1.665 70.535 68.868 0.003 0.000 1.335 174 T HN 0.759 nan 8.240 nan 0.000 0.504 175 T N 2.989 117.552 114.554 0.014 0.000 2.779 175 T HA 0.551 4.901 4.350 0.000 0.000 0.280 175 T C 0.068 174.779 174.700 0.019 0.000 0.987 175 T CA -0.451 61.661 62.100 0.020 0.000 0.966 175 T CB 0.754 69.623 68.868 0.002 0.000 0.933 175 T HN 0.498 nan 8.240 nan 0.000 0.442 176 M N 2.393 122.021 119.600 0.047 0.000 2.255 176 M HA 0.519 4.999 4.480 0.000 0.000 0.336 176 M C 0.806 177.117 176.300 0.020 0.000 1.135 176 M CA -0.644 54.681 55.300 0.041 0.000 1.145 176 M CB 0.677 33.330 32.600 0.089 0.000 1.473 176 M HN 0.671 nan 8.290 nan 0.000 0.462 177 A N 1.645 124.469 122.820 0.006 0.000 2.425 177 A HA 0.145 4.465 4.320 0.000 0.000 0.242 177 A C 0.138 177.721 177.584 -0.001 0.000 1.077 177 A CA -0.478 51.555 52.037 -0.007 0.000 0.781 177 A CB 0.141 19.134 19.000 -0.011 0.000 1.020 177 A HN 0.758 nan 8.150 nan 0.000 0.494 178 E N 0.442 120.628 120.200 -0.023 0.000 2.534 178 E HA 0.231 4.581 4.350 0.000 0.000 0.264 178 E C 0.329 176.932 176.600 0.006 0.000 0.981 178 E CA 1.346 57.726 56.400 -0.033 0.000 0.948 178 E CB 0.282 29.955 29.700 -0.045 0.000 0.934 178 E HN 0.852 nan 8.360 nan 0.000 0.459 179 S N 0.330 116.052 115.700 0.037 0.000 2.656 179 S HA 0.443 4.913 4.470 0.000 0.000 0.265 179 S C -0.746 173.959 174.600 0.174 0.000 1.110 179 S CA -0.694 57.553 58.200 0.079 0.000 0.821 179 S CB 1.176 64.419 63.200 0.071 0.000 1.099 179 S HN 0.521 nan 8.310 nan 0.000 0.471 180 S N -0.109 115.667 115.700 0.127 0.000 2.677 180 S HA 0.693 5.163 4.470 0.000 0.000 0.304 180 S C 0.758 175.383 174.600 0.042 0.000 1.108 180 S CA -1.106 57.191 58.200 0.163 0.000 0.944 180 S CB 0.750 63.997 63.200 0.079 0.000 1.127 180 S HN 0.750 nan 8.310 nan 0.000 0.511 181 L N 0.212 121.420 121.223 -0.024 0.000 2.109 181 L HA -0.001 4.339 4.340 0.000 0.000 0.207 181 L C 2.011 178.784 176.870 -0.161 0.000 1.086 181 L CA 0.625 55.329 54.840 -0.227 0.000 0.760 181 L CB -0.624 41.155 42.059 -0.467 0.000 0.910 181 L HN 0.557 nan 8.230 nan 0.000 0.437 182 L N -0.077 121.102 121.223 -0.072 0.000 2.191 182 L HA -0.221 4.119 4.340 0.000 0.000 0.212 182 L C 2.082 178.870 176.870 -0.136 0.000 1.103 182 L CA 1.568 56.328 54.840 -0.134 0.000 0.769 182 L CB -0.927 41.076 42.059 -0.093 0.000 0.908 182 L HN 0.229 nan 8.230 nan 0.000 0.438 183 D N -0.622 119.718 120.400 -0.099 0.000 2.190 183 D HA -0.189 4.451 4.640 0.000 0.000 0.200 183 D C 2.188 178.421 176.300 -0.111 0.000 0.992 183 D CA 1.153 55.104 54.000 -0.081 0.000 0.854 183 D CB -0.018 40.743 40.800 -0.066 0.000 0.936 183 D HN 0.328 nan 8.370 nan 0.000 0.462 184 L N -0.336 120.751 121.223 -0.226 0.000 2.509 184 L HA 0.125 4.465 4.340 0.000 0.000 0.222 184 L C 0.929 177.715 176.870 -0.140 0.000 1.123 184 L CA 0.154 54.815 54.840 -0.297 0.000 0.856 184 L CB 0.125 41.866 42.059 -0.530 0.000 0.985 184 L HN -0.085 nan 8.230 nan 0.000 0.456 185 L N -1.542 119.526 121.223 -0.258 0.000 2.286 185 L HA 0.422 4.762 4.340 0.000 0.000 0.265 185 L C -1.817 174.918 176.870 -0.224 0.000 1.012 185 L CA -1.956 52.638 54.840 -0.411 0.000 0.818 185 L CB 1.005 42.678 42.059 -0.643 0.000 1.337 185 L HN -0.250 nan 8.230 nan 0.000 0.438 186 P HA -0.024 nan 4.420 nan 0.000 0.273 186 P C 0.337 177.565 177.300 -0.120 0.000 1.372 186 P CA -0.009 63.038 63.100 -0.090 0.000 0.736 186 P CB 0.116 31.802 31.700 -0.024 0.000 1.539 187 E N -1.038 119.172 120.200 0.018 0.000 3.074 187 E HA -0.308 4.042 4.350 0.000 0.000 0.259 187 E C 0.077 176.718 176.600 0.068 0.000 0.986 187 E CA 1.406 57.829 56.400 0.039 0.000 0.717 187 E CB -1.102 28.616 29.700 0.031 0.000 1.327 187 E HN 0.419 nan 8.360 nan 0.000 0.444 188 K N 0.362 120.802 120.400 0.067 0.000 2.758 188 K HA 0.219 4.539 4.320 0.000 0.000 0.250 188 K C 0.290 176.989 176.600 0.164 0.000 1.268 188 K CA -0.116 56.235 56.287 0.106 0.000 1.228 188 K CB 0.227 32.773 32.500 0.076 0.000 1.715 188 K HN 0.133 nan 8.250 nan 0.000 0.334 189 R N -1.084 119.590 120.500 0.290 0.000 4.115 189 R HA -0.245 4.095 4.340 0.000 0.000 0.417 189 R C -0.334 175.996 176.300 0.050 0.000 0.756 189 R CA 1.668 57.875 56.100 0.177 0.000 1.709 189 R CB -1.574 28.698 30.300 -0.046 0.000 2.307 189 R HN 0.527 nan 8.270 nan 0.000 0.451 190 H N 0.049 119.205 119.070 0.143 0.000 2.652 190 H HA 0.427 4.983 4.556 0.000 0.000 0.298 190 H C -0.280 175.005 175.328 -0.071 0.000 1.076 190 H CA 0.136 56.133 56.048 -0.086 0.000 1.360 190 H CB 0.491 30.192 29.762 -0.101 0.000 1.421 190 H HN 0.223 nan 8.280 nan 0.000 0.464 191 Y N 0.819 120.964 120.300 -0.257 0.000 2.638 191 Y HA 0.558 5.108 4.550 0.000 0.000 0.335 191 Y C -1.867 173.688 175.900 -0.576 0.000 1.155 191 Y CA -1.819 56.010 58.100 -0.452 0.000 1.046 191 Y CB 0.770 38.850 38.460 -0.634 0.000 1.303 191 Y HN 0.224 nan 8.280 nan 0.000 0.460 192 F N 1.188 121.176 119.950 0.063 0.000 2.470 192 F HA 0.807 5.334 4.527 0.000 0.000 0.329 192 F C -0.011 175.879 175.800 0.150 0.000 1.072 192 F CA -0.666 57.368 58.000 0.056 0.000 0.989 192 F CB 2.000 41.015 39.000 0.025 0.000 1.193 192 F HN 0.522 nan 8.300 nan 0.000 0.481 193 R N 2.469 123.176 120.500 0.345 0.000 2.538 193 R HA 0.574 4.914 4.340 0.000 0.000 0.292 193 R C -2.050 174.450 176.300 0.334 0.000 1.008 193 R CA -0.863 55.403 56.100 0.276 0.000 0.896 193 R CB 0.900 31.325 30.300 0.207 0.000 1.187 193 R HN 0.652 nan 8.270 nan 0.000 0.440 194 Y N 1.353 121.752 120.300 0.164 0.000 2.689 194 Y HA 0.584 5.134 4.550 0.000 0.000 0.333 194 Y C -2.024 173.998 175.900 0.203 0.000 1.208 194 Y CA -1.393 56.794 58.100 0.146 0.000 1.055 194 Y CB 1.145 39.668 38.460 0.106 0.000 1.304 194 Y HN 0.368 nan 8.280 nan 0.000 0.455 195 L N 2.230 123.493 121.223 0.067 0.000 2.309 195 L HA 0.883 5.223 4.340 0.000 0.000 0.282 195 L C 0.409 177.362 176.870 0.138 0.000 1.036 195 L CA 0.060 54.916 54.840 0.027 0.000 0.806 195 L CB 1.362 43.474 42.059 0.087 0.000 1.220 195 L HN 1.098 nan 8.230 nan 0.000 0.429 196 G N 0.971 109.874 108.800 0.172 0.000 2.635 196 G HA2 0.474 4.434 3.960 0.000 0.000 0.194 196 G HA3 0.474 4.434 3.960 0.000 0.000 0.194 196 G C -1.430 173.653 174.900 0.304 0.000 1.198 196 G CA 0.195 45.480 45.100 0.309 0.000 0.972 196 G HN 0.602 nan 8.290 nan 0.000 0.520 197 S N -0.996 114.952 115.700 0.414 0.000 2.634 197 S HA 0.756 5.226 4.470 0.000 0.000 0.296 197 S C -0.245 174.592 174.600 0.395 0.000 1.104 197 S CA -0.706 57.666 58.200 0.287 0.000 0.920 197 S CB 1.461 64.776 63.200 0.193 0.000 1.111 197 S HN 0.692 nan 8.310 nan 0.000 0.493 198 L N 1.789 123.140 121.223 0.213 0.000 2.485 198 L HA 0.188 4.528 4.340 0.000 0.000 0.275 198 L C 1.780 178.787 176.870 0.228 0.000 1.207 198 L CA 0.119 55.078 54.840 0.199 0.000 0.855 198 L CB 0.468 42.562 42.059 0.059 0.000 1.114 198 L HN 1.082 nan 8.230 nan 0.000 0.485 199 T N -3.211 111.519 114.554 0.293 0.000 3.144 199 T HA 0.085 4.435 4.350 0.000 0.000 0.249 199 T C 0.495 175.310 174.700 0.192 0.000 1.089 199 T CA 0.102 62.361 62.100 0.265 0.000 0.989 199 T CB -0.343 68.693 68.868 0.281 0.000 0.992 199 T HN 0.732 nan 8.240 nan 0.000 0.540 200 T N -1.018 113.485 114.554 -0.084 0.000 2.916 200 T HA 0.647 4.997 4.350 0.000 0.000 0.292 200 T C -3.380 170.803 174.700 -0.862 0.000 1.055 200 T CA -2.443 59.236 62.100 -0.702 0.000 1.009 200 T CB 1.627 70.054 68.868 -0.735 0.000 1.118 200 T HN -0.230 nan 8.240 nan 0.000 0.497 201 P HA 0.114 nan 4.420 nan 0.000 0.265 201 P C 0.999 177.933 177.300 -0.610 0.000 1.187 201 P CA -0.060 62.446 63.100 -0.990 0.000 0.766 201 P CB 0.254 31.149 31.700 -1.341 0.000 0.820 202 T N -1.769 112.589 114.554 -0.327 0.000 3.272 202 T HA 0.060 4.410 4.350 0.000 0.000 0.250 202 T C 0.432 175.043 174.700 -0.148 0.000 1.082 202 T CA -0.244 61.716 62.100 -0.234 0.000 0.968 202 T CB -1.533 67.258 68.868 -0.129 0.000 1.015 202 T HN 0.524 nan 8.240 nan 0.000 0.563 203 c N 1.610 120.119 118.600 -0.152 0.000 4.356 203 c HA -0.134 4.436 4.570 0.000 0.000 0.296 203 c C 0.171 174.265 174.090 0.008 0.000 1.424 203 c CA -0.285 56.023 56.329 -0.034 0.000 2.000 203 c CB -2.989 39.530 42.510 0.016 0.000 1.262 203 c HN 0.644 nan 8.230 nan 0.000 0.789 204 D N 1.156 121.550 120.400 -0.010 0.000 2.472 204 D HA 0.158 4.798 4.640 0.000 0.000 0.237 204 D C 0.737 177.061 176.300 0.041 0.000 1.141 204 D CA 0.650 54.656 54.000 0.010 0.000 0.875 204 D CB 0.544 41.343 40.800 -0.001 0.000 1.192 204 D HN 0.553 nan 8.370 nan 0.000 0.450 205 E N 1.715 121.942 120.200 0.045 0.000 2.122 205 E HA 0.061 4.411 4.350 0.000 0.000 0.288 205 E C 0.318 176.945 176.600 0.046 0.000 1.260 205 E CA -0.107 56.331 56.400 0.064 0.000 1.344 205 E CB 0.082 29.820 29.700 0.064 0.000 1.337 205 E HN 0.388 nan 8.360 nan 0.000 0.484 206 K N -0.753 119.666 120.400 0.032 0.000 2.734 206 K HA 0.225 4.545 4.320 0.000 0.000 0.200 206 K C -0.289 176.298 176.600 -0.022 0.000 1.120 206 K CA -0.287 56.008 56.287 0.013 0.000 1.067 206 K CB 0.792 33.298 32.500 0.011 0.000 0.771 206 K HN -0.073 nan 8.250 nan 0.000 0.481 207 V N 1.687 121.569 119.914 -0.054 0.000 2.435 207 V HA 0.236 4.356 4.120 0.000 0.000 0.290 207 V C -0.341 175.602 176.094 -0.251 0.000 1.030 207 V CA -1.027 61.133 62.300 -0.233 0.000 0.881 207 V CB 1.909 33.469 31.823 -0.438 0.000 0.983 207 V HN 0.184 nan 8.190 nan 0.000 0.445 208 V N 6.139 125.880 119.914 -0.288 0.000 2.385 208 V HA 0.427 4.547 4.120 0.000 0.000 0.269 208 V C -0.836 174.995 176.094 -0.439 0.000 1.043 208 V CA -0.423 61.716 62.300 -0.269 0.000 0.906 208 V CB 0.641 32.359 31.823 -0.174 0.000 0.995 208 V HN 0.874 nan 8.190 nan 0.000 0.467 209 W N 4.319 125.392 121.300 -0.379 0.000 2.315 209 W HA 0.582 5.242 4.660 0.000 0.000 0.316 209 W C 0.340 176.692 176.519 -0.278 0.000 1.211 209 W CA -0.282 56.823 57.345 -0.399 0.000 1.201 209 W CB 1.698 30.719 29.460 -0.732 0.000 1.184 209 W HN 0.445 nan 8.180 nan 0.000 0.544 210 T N 2.871 117.414 114.554 -0.017 0.000 2.840 210 T HA 0.467 4.817 4.350 0.000 0.000 0.287 210 T C -1.000 173.579 174.700 -0.202 0.000 0.991 210 T CA -0.644 61.355 62.100 -0.168 0.000 0.964 210 T CB 1.076 69.678 68.868 -0.443 0.000 0.954 210 T HN 0.057 nan 8.240 nan 0.000 0.438 211 V N 4.357 124.191 119.914 -0.134 0.000 2.378 211 V HA 0.458 4.578 4.120 0.000 0.000 0.288 211 V C -0.511 175.517 176.094 -0.110 0.000 1.016 211 V CA -0.974 61.263 62.300 -0.105 0.000 0.840 211 V CB 0.643 32.439 31.823 -0.045 0.000 0.994 211 V HN 0.801 nan 8.190 nan 0.000 0.431 212 F N 3.481 123.377 119.950 -0.090 0.000 2.484 212 F HA 0.327 4.854 4.527 0.000 0.000 0.360 212 F C 1.612 177.467 175.800 0.093 0.000 1.101 212 F CA 0.013 58.008 58.000 -0.007 0.000 1.251 212 F CB 0.640 39.557 39.000 -0.138 0.000 1.132 212 F HN 0.455 nan 8.300 nan 0.000 0.570 213 R N 1.170 121.834 120.500 0.274 0.000 2.096 213 R HA -0.131 4.209 4.340 0.000 0.000 0.235 213 R C 0.277 176.688 176.300 0.184 0.000 1.127 213 R CA 1.010 57.257 56.100 0.244 0.000 0.968 213 R CB 0.016 30.398 30.300 0.137 0.000 0.861 213 R HN 0.648 nan 8.270 nan 0.000 0.440 214 E N 1.488 121.813 120.200 0.209 0.000 2.194 214 E HA 0.179 4.529 4.350 0.000 0.000 0.284 214 E C -2.371 174.305 176.600 0.127 0.000 1.035 214 E CA -2.644 53.848 56.400 0.153 0.000 0.836 214 E CB 1.220 31.013 29.700 0.155 0.000 1.070 214 E HN 0.063 nan 8.360 nan 0.000 0.401 215 P HA 0.196 nan 4.420 nan 0.000 0.276 215 P C -0.495 176.844 177.300 0.064 0.000 1.244 215 P CA -0.203 62.918 63.100 0.035 0.000 0.801 215 P CB 0.619 32.362 31.700 0.073 0.000 1.006 216 I N 1.621 122.222 120.570 0.052 0.000 2.428 216 I HA 0.106 4.276 4.170 0.000 0.000 0.289 216 I C 0.840 176.944 176.117 -0.022 0.000 1.019 216 I CA -0.363 60.943 61.300 0.010 0.000 1.351 216 I CB 0.428 38.425 38.000 -0.005 0.000 1.412 216 I HN 0.121 nan 8.210 nan 0.000 0.513 217 Q N 6.146 125.925 119.800 -0.035 0.000 2.278 217 Q HA 0.518 4.858 4.340 0.000 0.000 0.257 217 Q C -1.091 174.836 176.000 -0.121 0.000 0.928 217 Q CA -0.726 55.049 55.803 -0.047 0.000 0.932 217 Q CB 2.299 31.028 28.738 -0.015 0.000 1.221 217 Q HN 0.366 nan 8.270 nan 0.000 0.434 218 L N 1.414 122.549 121.223 -0.147 0.000 2.370 218 L HA 0.306 4.646 4.340 0.000 0.000 0.266 218 L C -0.024 176.806 176.870 -0.067 0.000 1.002 218 L CA -0.669 54.061 54.840 -0.183 0.000 0.818 218 L CB 1.533 43.405 42.059 -0.312 0.000 1.325 218 L HN 0.592 nan 8.230 nan 0.000 0.418 219 H N 2.686 121.702 119.070 -0.090 0.000 2.871 219 H HA 0.096 4.652 4.556 0.000 0.000 0.355 219 H C 0.884 176.185 175.328 -0.044 0.000 1.092 219 H CA 0.686 56.705 56.048 -0.049 0.000 1.420 219 H CB 1.109 30.850 29.762 -0.035 0.000 1.400 219 H HN 0.529 nan 8.280 nan 0.000 0.604 220 R N 2.441 122.823 120.500 -0.196 0.000 2.119 220 R HA -0.184 4.156 4.340 0.000 0.000 0.246 220 R C 1.960 178.340 176.300 0.134 0.000 1.146 220 R CA 2.103 58.190 56.100 -0.021 0.000 0.962 220 R CB 0.015 30.269 30.300 -0.077 0.000 0.863 220 R HN 0.742 nan 8.270 nan 0.000 0.442 221 E N 0.062 120.495 120.200 0.388 0.000 2.347 221 E HA -0.151 4.199 4.350 0.000 0.000 0.196 221 E C 1.940 178.592 176.600 0.087 0.000 1.008 221 E CA 0.583 57.096 56.400 0.190 0.000 0.852 221 E CB 0.178 29.946 29.700 0.113 0.000 0.783 221 E HN 0.431 nan 8.360 nan 0.000 0.505 222 Q N 0.063 119.931 119.800 0.113 0.000 2.187 222 Q HA -0.061 4.279 4.340 0.000 0.000 0.199 222 Q C 2.078 178.149 176.000 0.119 0.000 0.957 222 Q CA 0.760 56.601 55.803 0.063 0.000 0.857 222 Q CB 0.124 28.891 28.738 0.048 0.000 0.929 222 Q HN 0.309 nan 8.270 nan 0.000 0.453 223 I N 0.520 121.133 120.570 0.071 0.000 2.252 223 I HA -0.271 3.899 4.170 0.000 0.000 0.245 223 I C 2.044 178.202 176.117 0.068 0.000 1.102 223 I CA 1.015 62.336 61.300 0.036 0.000 1.385 223 I CB -0.165 37.815 38.000 -0.035 0.000 1.064 223 I HN 0.166 nan 8.210 nan 0.000 0.414 224 L N 0.594 121.849 121.223 0.053 0.000 2.127 224 L HA -0.243 4.097 4.340 0.000 0.000 0.211 224 L C 2.819 179.689 176.870 -0.000 0.000 1.089 224 L CA 1.142 56.004 54.840 0.036 0.000 0.757 224 L CB -0.715 41.365 42.059 0.035 0.000 0.899 224 L HN 0.281 nan 8.230 nan 0.000 0.434 225 A N 0.006 122.810 122.820 -0.027 0.000 1.958 225 A HA -0.242 4.078 4.320 0.000 0.000 0.221 225 A C 1.725 179.153 177.584 -0.260 0.000 1.178 225 A CA 1.542 53.489 52.037 -0.149 0.000 0.642 225 A CB -0.929 17.936 19.000 -0.224 0.000 0.816 225 A HN 0.386 nan 8.150 nan 0.000 0.453 226 F N 0.500 120.220 119.950 -0.383 0.000 2.772 226 F HA -0.012 4.515 4.527 0.000 0.000 0.301 226 F C 1.657 177.283 175.800 -0.290 0.000 1.250 226 F CA 0.866 58.487 58.000 -0.632 0.000 1.441 226 F CB -0.929 37.145 39.000 -1.544 0.000 1.112 226 F HN 0.375 nan 8.300 nan 0.000 0.563 227 Q N -0.394 119.358 119.800 -0.080 0.000 1.834 227 Q HA -0.423 3.917 4.340 0.000 0.000 0.170 227 Q C 1.592 177.494 176.000 -0.164 0.000 0.904 227 Q CA 2.539 58.278 55.803 -0.106 0.000 1.535 227 Q CB -0.631 28.069 28.738 -0.064 0.000 1.837 227 Q HN 0.505 nan 8.270 nan 0.000 0.639 228 K N -0.639 119.649 120.400 -0.186 0.000 2.354 228 K HA 0.231 4.551 4.320 0.000 0.000 0.194 228 K C 0.169 176.661 176.600 -0.179 0.000 1.045 228 K CA 0.118 56.307 56.287 -0.163 0.000 1.026 228 K CB 0.607 33.008 32.500 -0.165 0.000 0.866 228 K HN 0.081 nan 8.250 nan 0.000 0.530 229 L N 0.595 121.662 121.223 -0.261 0.000 2.330 229 L HA 0.453 4.793 4.340 0.000 0.000 0.271 229 L C -0.931 175.699 176.870 -0.401 0.000 1.013 229 L CA -1.240 53.506 54.840 -0.156 0.000 0.816 229 L CB 1.072 43.144 42.059 0.023 0.000 1.287 229 L HN -0.102 nan 8.230 nan 0.000 0.435 230 Y N -0.680 119.619 120.300 -0.002 0.000 2.536 230 Y HA 0.300 4.850 4.550 0.000 0.000 0.347 230 Y C 0.171 176.053 175.900 -0.030 0.000 1.000 230 Y CA -0.678 57.416 58.100 -0.009 0.000 1.051 230 Y CB 1.229 39.710 38.460 0.035 0.000 1.259 230 Y HN 0.315 nan 8.280 nan 0.000 0.468 231 Y N 0.237 120.642 120.300 0.176 0.000 2.224 231 Y HA -0.140 4.410 4.550 0.000 0.000 0.289 231 Y C 0.706 176.626 175.900 0.034 0.000 1.146 231 Y CA 1.220 59.360 58.100 0.068 0.000 1.182 231 Y CB -0.016 38.473 38.460 0.047 0.000 0.983 231 Y HN 0.548 nan 8.280 nan 0.000 0.524 232 D N -1.030 119.514 120.400 0.239 0.000 2.419 232 D HA 0.287 4.927 4.640 0.000 0.000 0.234 232 D C -0.702 175.626 176.300 0.046 0.000 1.014 232 D CA -0.899 53.162 54.000 0.102 0.000 0.919 232 D CB 1.617 42.460 40.800 0.072 0.000 1.366 232 D HN -0.097 nan 8.370 nan 0.000 0.490 237 Q N 0.346 120.006 119.800 -0.232 0.000 2.439 237 Q HA -0.237 4.103 4.340 0.000 0.000 0.325 237 Q C 0.548 176.438 176.000 -0.182 0.000 1.372 237 Q CA 1.152 56.623 55.803 -0.553 0.000 0.909 237 Q CB -1.922 26.066 28.738 -1.251 0.000 1.167 237 Q HN 0.551 nan 8.270 nan 0.000 0.418 238 T N -5.204 109.374 114.554 0.041 0.000 3.037 238 T HA 0.306 4.656 4.350 0.000 0.000 0.251 238 T C 0.597 175.418 174.700 0.202 0.000 1.079 238 T CA 0.422 62.581 62.100 0.097 0.000 1.067 238 T CB 0.660 69.561 68.868 0.056 0.000 0.948 238 T HN 0.115 nan 8.240 nan 0.000 0.496 239 V N 2.155 122.251 119.914 0.304 0.000 2.443 239 V HA 0.475 4.595 4.120 0.000 0.000 0.293 239 V C -0.183 176.142 176.094 0.386 0.000 1.021 239 V CA -1.057 61.440 62.300 0.328 0.000 0.848 239 V CB 1.607 33.622 31.823 0.320 0.000 0.998 239 V HN 0.303 nan 8.190 nan 0.000 0.424 240 S N 4.964 120.784 115.700 0.200 0.000 2.562 240 S HA 0.324 4.794 4.470 0.000 0.000 0.281 240 S C 0.096 174.627 174.600 -0.115 0.000 1.333 240 S CA -0.248 57.883 58.200 -0.115 0.000 1.052 240 S CB 0.597 63.704 63.200 -0.156 0.000 0.884 240 S HN 0.784 nan 8.310 nan 0.000 0.506 241 M N 4.660 124.070 119.600 -0.315 0.000 2.220 241 M HA 0.191 4.671 4.480 0.000 0.000 0.343 241 M C -0.279 175.872 176.300 -0.248 0.000 1.470 241 M CA 0.396 55.314 55.300 -0.636 0.000 1.161 241 M CB -0.619 31.699 32.600 -0.471 0.000 1.737 241 M HN 0.761 nan 8.290 nan 0.000 0.464 242 K N 2.741 122.922 120.400 -0.365 0.000 2.672 242 K HA 0.291 4.611 4.320 0.000 0.000 0.295 242 K C -1.003 175.439 176.600 -0.263 0.000 1.042 242 K CA -0.923 55.148 56.287 -0.359 0.000 0.869 242 K CB 0.608 33.117 32.500 0.014 0.000 1.541 242 K HN 0.480 nan 8.250 nan 0.000 0.396 243 D N 1.150 121.366 120.400 -0.307 0.000 2.737 243 D HA -0.145 4.495 4.640 0.000 0.000 0.233 243 D C -0.649 175.441 176.300 -0.351 0.000 1.155 243 D CA 1.317 55.178 54.000 -0.233 0.000 0.667 243 D CB -1.119 39.628 40.800 -0.089 0.000 1.060 243 D HN 0.685 nan 8.370 nan 0.000 0.427 244 N N -0.248 118.082 118.700 -0.616 0.000 3.254 244 N HA 0.176 4.916 4.740 0.000 0.000 0.308 244 N C -0.576 174.386 175.510 -0.915 0.000 1.281 244 N CA -0.157 52.239 53.050 -1.090 0.000 1.212 244 N CB 0.599 38.644 38.487 -0.737 0.000 1.478 244 N HN 0.011 nan 8.380 nan 0.000 0.548 245 V N 0.812 120.350 119.914 -0.627 0.000 2.525 245 V HA 0.320 4.440 4.120 0.000 0.000 0.299 245 V C 0.288 176.488 176.094 0.178 0.000 1.034 245 V CA -1.021 61.222 62.300 -0.096 0.000 0.863 245 V CB 1.947 33.712 31.823 -0.096 0.000 0.999 245 V HN 0.463 nan 8.190 nan 0.000 0.423 246 R N 6.671 127.359 120.500 0.313 0.000 2.442 246 R HA 0.303 4.643 4.340 0.000 0.000 0.291 246 R C -2.210 174.098 176.300 0.014 0.000 1.069 246 R CA -1.220 55.007 56.100 0.211 0.000 1.022 246 R CB 1.003 31.451 30.300 0.248 0.000 0.976 246 R HN 0.443 nan 8.270 nan 0.000 0.443 247 P HA -0.079 nan 4.420 nan 0.000 0.269 247 P C -0.420 176.832 177.300 -0.080 0.000 1.217 247 P CA 0.145 63.201 63.100 -0.073 0.000 0.783 247 P CB 0.491 32.127 31.700 -0.106 0.000 0.898 248 L N 1.676 122.864 121.223 -0.059 0.000 2.416 248 L HA 0.094 4.434 4.340 0.000 0.000 0.272 248 L C 1.223 178.037 176.870 -0.094 0.000 1.161 248 L CA -0.014 54.774 54.840 -0.086 0.000 0.845 248 L CB 0.011 42.035 42.059 -0.058 0.000 1.119 248 L HN 0.321 nan 8.230 nan 0.000 0.464 249 Q N 2.202 121.936 119.800 -0.110 0.000 2.195 249 Q HA 0.356 4.696 4.340 0.000 0.000 0.250 249 Q C -0.708 175.240 176.000 -0.086 0.000 0.988 249 Q CA -0.873 54.880 55.803 -0.083 0.000 0.911 249 Q CB 1.447 30.147 28.738 -0.063 0.000 1.258 249 Q HN 0.397 nan 8.270 nan 0.000 0.475 250 Q N 1.274 121.037 119.800 -0.062 0.000 2.288 250 Q HA 0.080 4.420 4.340 0.000 0.000 0.254 250 Q C 0.899 176.864 176.000 -0.058 0.000 0.932 250 Q CA -0.138 55.629 55.803 -0.060 0.000 0.902 250 Q CB 1.151 29.866 28.738 -0.040 0.000 1.203 250 Q HN 0.520 nan 8.270 nan 0.000 0.415 251 L N 2.914 124.089 121.223 -0.079 0.000 2.141 251 L HA -0.070 4.270 4.340 0.000 0.000 0.209 251 L C 1.095 177.949 176.870 -0.028 0.000 1.094 251 L CA 2.322 57.114 54.840 -0.078 0.000 0.763 251 L CB -0.678 41.314 42.059 -0.113 0.000 0.908 251 L HN 0.994 nan 8.230 nan 0.000 0.437 252 G N -0.754 108.031 108.800 -0.026 0.000 2.596 252 G HA2 -0.423 3.537 3.960 0.000 0.000 0.295 252 G HA3 -0.423 3.537 3.960 0.000 0.000 0.295 252 G C 0.574 175.472 174.900 -0.005 0.000 1.240 252 G CA 0.528 45.622 45.100 -0.010 0.000 0.985 252 G HN 0.439 nan 8.290 nan 0.000 0.555 253 Q N 0.694 120.499 119.800 0.008 0.000 2.403 253 Q HA 0.129 4.469 4.340 0.000 0.000 0.203 253 Q C 1.406 177.420 176.000 0.022 0.000 0.932 253 Q CA 0.058 55.868 55.803 0.011 0.000 0.945 253 Q CB 0.281 29.027 28.738 0.013 0.000 1.045 253 Q HN 0.462 nan 8.270 nan 0.000 0.511 254 R N 1.375 121.894 120.500 0.032 0.000 2.738 254 R HA 0.135 4.475 4.340 0.000 0.000 0.268 254 R C 0.475 176.799 176.300 0.040 0.000 1.062 254 R CA 0.524 56.658 56.100 0.057 0.000 1.158 254 R CB 0.422 30.780 30.300 0.097 0.000 1.046 254 R HN 0.026 nan 8.270 nan 0.000 0.493 255 T N -2.375 112.216 114.554 0.062 0.000 2.908 255 T HA 0.498 4.848 4.350 0.000 0.000 0.290 255 T C -0.342 174.411 174.700 0.089 0.000 1.034 255 T CA -0.891 61.239 62.100 0.049 0.000 1.010 255 T CB 1.610 70.504 68.868 0.044 0.000 1.068 255 T HN 0.158 nan 8.240 nan 0.000 0.481 256 V N 4.042 123.992 119.914 0.061 0.000 2.427 256 V HA 0.551 4.671 4.120 0.000 0.000 0.286 256 V C 0.477 176.647 176.094 0.126 0.000 1.034 256 V CA -0.872 61.495 62.300 0.112 0.000 0.893 256 V CB 0.764 32.601 31.823 0.023 0.000 0.982 256 V HN 0.967 nan 8.190 nan 0.000 0.452 257 I N 2.410 123.075 120.570 0.158 0.000 3.100 257 I HA 0.885 5.055 4.170 0.000 0.000 0.312 257 I C -0.549 175.634 176.117 0.110 0.000 1.063 257 I CA -1.026 60.341 61.300 0.111 0.000 1.031 257 I CB 2.238 40.274 38.000 0.060 0.000 1.243 257 I HN 0.732 nan 8.210 nan 0.000 0.483 258 K N 0.845 121.232 120.400 -0.021 0.000 2.551 258 K HA 0.505 4.825 4.320 0.000 0.000 0.269 258 K C -0.846 175.555 176.600 -0.331 0.000 0.949 258 K CA -0.684 55.471 56.287 -0.221 0.000 0.849 258 K CB 1.765 34.122 32.500 -0.239 0.000 1.411 258 K HN 0.840 nan 8.250 nan 0.000 0.432 259 S N 0.000 115.332 115.700 -0.613 0.000 2.498 259 S HA 0.000 4.470 4.470 0.000 0.000 0.327 259 S CA 0.000 57.847 58.200 -0.588 0.000 1.107 259 S CB 0.000 62.608 63.200 -0.987 0.000 0.593 259 S HN 0.000 nan 8.310 nan 0.000 0.517