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 1cp3_1_B DATA FIRST_RESID 35 DATA SEQUENCE NSYKMDYPEM GLCIIINNKN FHKSTGMTSR SGTDVDAANL RETFRNLKYE DATA SEQUENCE VRNKNDLTRE EIVELMRDVS KEDHSKRSSF VCVLLSHGEE GIIFGTNGPV DATA SEQUENCE DLKKITNFFR GDRCRSLTGK PKLFIIQACR GTELDCGIEX XXXXXXXXXX DATA SEQUENCE HKIPVDADFL YAYSTAPGYY SWRNSKDGSW FIQSLCAMLK QYADKLEFMH DATA SEQUENCE ILTRVNRKVA TEFESFSFDA TFHAKKQIPC IVSMLTKELY FYH 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 35 N HA 0.000 nan 4.740 nan 0.000 0.220 35 N C 0.000 175.475 175.510 -0.058 0.000 1.280 35 N CA 0.000 53.027 53.050 -0.038 0.000 0.885 35 N CB 0.000 38.448 38.487 -0.065 0.000 1.341 36 S N -0.070 115.594 115.700 -0.062 0.000 2.570 36 S HA 0.530 5.088 4.470 0.146 0.000 0.270 36 S C -1.394 173.167 174.600 -0.065 0.000 1.149 36 S CA -0.758 57.402 58.200 -0.068 0.000 0.837 36 S CB 0.707 63.998 63.200 0.151 0.000 1.124 36 S HN 0.397 nan 8.310 nan 0.000 0.465 37 Y N 1.770 122.082 120.300 0.021 0.000 2.702 37 Y HA 0.185 4.822 4.550 0.146 0.000 0.336 37 Y C 1.189 177.114 175.900 0.042 0.000 1.235 37 Y CA 0.225 58.339 58.100 0.024 0.000 1.492 37 Y CB 0.519 38.974 38.460 -0.010 0.000 1.308 37 Y HN 0.661 nan 8.280 nan 0.000 0.589 38 K N 3.876 124.431 120.400 0.259 0.000 2.336 38 K HA 0.059 4.467 4.320 0.146 0.000 0.290 38 K C -0.050 176.693 176.600 0.238 0.000 1.067 38 K CA -0.138 56.252 56.287 0.171 0.000 0.962 38 K CB 0.101 32.684 32.500 0.139 0.000 1.008 38 K HN 0.654 nan 8.250 nan 0.000 0.467 39 M N 3.495 123.191 119.600 0.160 0.000 2.549 39 M HA 0.043 4.611 4.480 0.146 0.000 0.273 39 M C -0.373 176.024 176.300 0.161 0.000 1.213 39 M CA 0.263 55.663 55.300 0.167 0.000 0.976 39 M CB -0.354 32.325 32.600 0.131 0.000 1.457 39 M HN 0.521 nan 8.290 nan 0.000 0.485 40 D N -1.438 119.030 120.400 0.112 0.000 2.755 40 D HA 0.143 4.871 4.640 0.146 0.000 0.257 40 D C -0.165 176.143 176.300 0.013 0.000 1.291 40 D CA -0.306 53.722 54.000 0.047 0.000 0.836 40 D CB -0.102 40.676 40.800 -0.036 0.000 1.059 40 D HN 0.035 nan 8.370 nan 0.000 0.486 41 Y N 0.359 120.663 120.300 0.005 0.000 2.289 41 Y HA 0.255 4.892 4.550 0.146 0.000 0.332 41 Y C -0.838 175.060 175.900 -0.004 0.000 1.324 41 Y CA -2.064 56.038 58.100 0.003 0.000 1.478 41 Y CB 0.060 38.523 38.460 0.005 0.000 1.378 41 Y HN -0.142 nan 8.280 nan 0.000 0.558 42 P HA -0.172 nan 4.420 nan 0.000 0.215 42 P C -0.753 176.583 177.300 0.060 0.000 1.163 42 P CA 1.808 64.962 63.100 0.090 0.000 0.894 42 P CB 0.240 31.989 31.700 0.081 0.000 0.791 43 E N -2.326 117.907 120.200 0.054 0.000 2.235 43 E HA 0.310 4.748 4.350 0.146 0.000 0.265 43 E C 0.481 177.047 176.600 -0.056 0.000 0.940 43 E CA -0.741 55.652 56.400 -0.012 0.000 0.819 43 E CB 1.097 30.784 29.700 -0.022 0.000 1.206 43 E HN -0.154 nan 8.360 nan 0.000 0.409 44 M N 0.975 120.469 119.600 -0.177 0.000 2.349 44 M HA 0.112 4.680 4.480 0.146 0.000 0.266 44 M C 0.447 176.523 176.300 -0.373 0.000 1.076 44 M CA 1.286 56.365 55.300 -0.368 0.000 1.126 44 M CB 0.250 32.418 32.600 -0.720 0.000 1.392 44 M HN 0.747 nan 8.290 nan 0.000 0.440 45 G N -0.174 108.508 108.800 -0.197 0.000 2.423 45 G HA2 0.082 4.129 3.960 0.146 0.000 0.684 45 G HA3 0.082 4.129 3.960 0.146 0.000 0.684 45 G C -1.344 173.639 174.900 0.137 0.000 1.309 45 G CA -0.624 44.492 45.100 0.025 0.000 0.950 45 G HN 0.670 nan 8.290 nan 0.000 0.587 46 L N -1.972 119.366 121.223 0.191 0.000 2.379 46 L HA 0.856 5.283 4.340 0.146 0.000 0.269 46 L C 0.704 177.524 176.870 -0.083 0.000 1.084 46 L CA -0.976 53.932 54.840 0.112 0.000 0.802 46 L CB 1.793 43.916 42.059 0.107 0.000 1.175 46 L HN 1.132 nan 8.230 nan 0.000 0.448 47 C N 4.902 124.098 119.300 -0.174 0.000 2.362 47 C HA 0.602 5.150 4.460 0.146 0.000 0.309 47 C C -0.058 174.680 174.990 -0.419 0.000 1.110 47 C CA -0.677 58.042 59.018 -0.499 0.000 1.485 47 C CB -0.824 26.567 27.740 -0.583 0.000 1.949 47 C HN 0.689 nan 8.230 nan 0.000 0.419 48 I N 6.195 126.479 120.570 -0.477 0.000 2.474 48 I HA 0.350 4.608 4.170 0.146 0.000 0.287 48 I C 0.243 176.188 176.117 -0.286 0.000 1.048 48 I CA -0.137 60.999 61.300 -0.274 0.000 1.383 48 I CB 1.113 39.019 38.000 -0.157 0.000 1.412 48 I HN 0.565 nan 8.210 nan 0.000 0.531 49 I N 6.469 126.933 120.570 -0.177 0.000 2.420 49 I HA 0.298 4.556 4.170 0.146 0.000 0.282 49 I C -0.316 175.764 176.117 -0.061 0.000 1.019 49 I CA -0.549 60.666 61.300 -0.141 0.000 1.130 49 I CB 1.667 39.591 38.000 -0.127 0.000 1.262 49 I HN 0.231 nan 8.210 nan 0.000 0.454 50 I N 5.714 126.266 120.570 -0.029 0.000 2.312 50 I HA 0.178 4.436 4.170 0.146 0.000 0.291 50 I C 0.172 176.300 176.117 0.018 0.000 1.031 50 I CA 0.038 61.344 61.300 0.011 0.000 1.293 50 I CB 0.800 38.830 38.000 0.050 0.000 1.403 50 I HN 0.665 nan 8.210 nan 0.000 0.484 51 N N 6.270 124.974 118.700 0.007 0.000 2.626 51 N HA 0.232 5.060 4.740 0.146 0.000 0.249 51 N C -0.945 174.558 175.510 -0.012 0.000 1.021 51 N CA -0.450 52.605 53.050 0.009 0.000 0.886 51 N CB 0.664 39.151 38.487 0.001 0.000 1.149 51 N HN 0.410 nan 8.380 nan 0.000 0.517 52 N N 2.818 121.515 118.700 -0.004 0.000 2.485 52 N HA 0.114 4.942 4.740 0.146 0.000 0.243 52 N C 0.399 175.838 175.510 -0.119 0.000 0.987 52 N CA -0.209 52.770 53.050 -0.119 0.000 0.940 52 N CB 1.870 40.278 38.487 -0.130 0.000 1.122 52 N HN 0.603 nan 8.380 nan 0.000 0.509 53 K N 1.403 121.710 120.400 -0.156 0.000 2.350 53 K HA 0.223 4.631 4.320 0.146 0.000 0.196 53 K C -0.462 176.113 176.600 -0.040 0.000 1.084 53 K CA 0.315 56.590 56.287 -0.022 0.000 0.967 53 K CB 0.450 32.953 32.500 0.005 0.000 0.950 53 K HN 0.333 nan 8.250 nan 0.000 0.512 54 N N 0.895 119.444 118.700 -0.251 0.000 2.446 54 N HA 0.207 5.035 4.740 0.146 0.000 0.265 54 N C -1.399 173.919 175.510 -0.320 0.000 0.975 54 N CA -0.185 52.778 53.050 -0.144 0.000 0.928 54 N CB 1.003 39.456 38.487 -0.058 0.000 1.160 54 N HN -0.068 nan 8.380 nan 0.000 0.495 55 F N 0.737 120.765 119.950 0.130 0.000 2.458 55 F HA 0.295 4.907 4.527 0.143 0.000 0.330 55 F C 1.052 176.974 175.800 0.203 0.000 1.082 55 F CA -0.828 57.274 58.000 0.169 0.000 0.995 55 F CB 0.713 39.770 39.000 0.095 0.000 1.170 55 F HN 0.311 nan 8.300 nan 0.000 0.478 56 H N 0.974 120.151 119.070 0.178 0.000 2.948 56 H HA 0.030 4.673 4.556 0.145 0.000 0.351 56 H C 1.233 176.620 175.328 0.098 0.000 1.079 56 H CA 0.011 56.124 56.048 0.108 0.000 1.407 56 H CB 0.633 30.451 29.762 0.094 0.000 1.373 56 H HN 0.542 nan 8.280 nan 0.000 0.605 57 K N 1.542 122.027 120.400 0.141 0.000 2.113 57 K HA -0.202 4.206 4.320 0.146 0.000 0.208 57 K C 1.711 178.366 176.600 0.092 0.000 1.047 57 K CA 1.763 58.101 56.287 0.086 0.000 0.928 57 K CB -0.033 32.493 32.500 0.043 0.000 0.716 57 K HN 0.597 nan 8.250 nan 0.000 0.446 58 S N 0.047 115.824 115.700 0.128 0.000 2.377 58 S HA -0.262 4.295 4.470 0.146 0.000 0.224 58 S C 2.087 176.738 174.600 0.085 0.000 1.042 58 S CA 2.159 60.423 58.200 0.106 0.000 1.086 58 S CB -1.710 61.571 63.200 0.134 0.000 0.995 58 S HN 0.683 nan 8.310 nan 0.000 0.428 59 T N -0.311 114.312 114.554 0.115 0.000 2.918 59 T HA 0.075 4.513 4.350 0.146 0.000 0.271 59 T C 1.616 176.297 174.700 -0.032 0.000 1.104 59 T CA 1.224 63.368 62.100 0.074 0.000 1.114 59 T CB -1.408 67.538 68.868 0.130 0.000 0.855 59 T HN 1.231 nan 8.240 nan 0.000 0.518 60 G N 0.802 109.591 108.800 -0.018 0.000 2.283 60 G HA2 -0.232 3.816 3.960 0.146 0.000 0.280 60 G HA3 -0.232 3.816 3.960 0.146 0.000 0.280 60 G C -0.184 174.608 174.900 -0.181 0.000 1.029 60 G CA 0.412 45.469 45.100 -0.070 0.000 0.840 60 G HN 0.632 nan 8.290 nan 0.000 0.505 61 M N 2.039 121.522 119.600 -0.195 0.000 2.072 61 M HA 0.463 5.030 4.480 0.146 0.000 0.331 61 M C 1.049 177.226 176.300 -0.204 0.000 1.004 61 M CA -0.423 54.609 55.300 -0.448 0.000 0.952 61 M CB 1.071 33.215 32.600 -0.759 0.000 1.511 61 M HN 0.450 nan 8.290 nan 0.000 0.422 62 T N 0.654 115.085 114.554 -0.206 0.000 2.724 62 T HA 0.212 4.650 4.350 0.146 0.000 0.324 62 T C 0.465 175.294 174.700 0.215 0.000 1.071 62 T CA -0.704 61.404 62.100 0.013 0.000 1.061 62 T CB 0.223 69.082 68.868 -0.016 0.000 0.990 62 T HN 0.597 nan 8.240 nan 0.000 0.543 63 S N 0.699 116.519 115.700 0.200 0.000 2.523 63 S HA 0.259 4.816 4.470 0.146 0.000 0.275 63 S C 0.599 175.306 174.600 0.177 0.000 1.281 63 S CA -0.746 57.598 58.200 0.240 0.000 1.050 63 S CB 0.168 63.458 63.200 0.150 0.000 0.937 63 S HN 0.515 nan 8.310 nan 0.000 0.492 64 R N 2.755 123.375 120.500 0.201 0.000 3.266 64 R HA 0.123 4.551 4.340 0.146 0.000 0.224 64 R C 0.031 176.368 176.300 0.063 0.000 1.525 64 R CA -0.220 55.926 56.100 0.076 0.000 1.364 64 R CB -0.214 30.113 30.300 0.045 0.000 1.276 64 R HN 0.574 nan 8.270 nan 0.000 0.660 65 S N 0.064 115.799 115.700 0.058 0.000 2.531 65 S HA 0.379 4.937 4.470 0.146 0.000 0.279 65 S C 1.349 175.982 174.600 0.055 0.000 1.305 65 S CA 0.027 58.261 58.200 0.057 0.000 1.058 65 S CB 1.507 64.742 63.200 0.059 0.000 0.899 65 S HN 0.793 nan 8.310 nan 0.000 0.493 66 G N 1.778 110.612 108.800 0.056 0.000 2.259 66 G HA2 -0.316 3.732 3.960 0.146 0.000 0.217 66 G HA3 -0.316 3.732 3.960 0.146 0.000 0.217 66 G C 0.945 175.880 174.900 0.059 0.000 1.001 66 G CA 0.364 45.503 45.100 0.065 0.000 0.627 66 G HN 0.839 nan 8.290 nan 0.000 0.501 67 T N 0.617 115.201 114.554 0.049 0.000 2.803 67 T HA -0.075 4.363 4.350 0.146 0.000 0.269 67 T C 1.923 176.648 174.700 0.041 0.000 1.052 67 T CA 2.234 64.361 62.100 0.045 0.000 1.136 67 T CB -0.395 68.498 68.868 0.041 0.000 0.864 67 T HN 0.481 nan 8.240 nan 0.000 0.467 68 D N 0.351 120.774 120.400 0.038 0.000 2.178 68 D HA -0.041 4.686 4.640 0.146 0.000 0.202 68 D C 2.193 178.514 176.300 0.035 0.000 0.974 68 D CA 0.719 54.738 54.000 0.031 0.000 0.841 68 D CB -0.132 40.684 40.800 0.027 0.000 0.953 68 D HN 0.331 nan 8.370 nan 0.000 0.478 69 V N 1.872 121.813 119.914 0.044 0.000 2.343 69 V HA -0.229 3.979 4.120 0.146 0.000 0.247 69 V C 1.985 178.108 176.094 0.048 0.000 1.051 69 V CA 1.716 64.044 62.300 0.047 0.000 1.036 69 V CB -0.376 31.483 31.823 0.062 0.000 0.654 69 V HN 0.034 nan 8.190 nan 0.000 0.451 70 D N 0.549 120.982 120.400 0.055 0.000 2.078 70 D HA -0.126 4.602 4.640 0.146 0.000 0.193 70 D C 2.281 178.606 176.300 0.041 0.000 0.990 70 D CA 1.781 55.814 54.000 0.055 0.000 0.827 70 D CB -0.601 40.237 40.800 0.064 0.000 0.975 70 D HN 0.397 nan 8.370 nan 0.000 0.451 71 A N 1.118 123.957 122.820 0.032 0.000 1.927 71 A HA -0.181 4.227 4.320 0.146 0.000 0.220 71 A C 2.303 179.899 177.584 0.020 0.000 1.185 71 A CA 2.832 54.879 52.037 0.018 0.000 0.639 71 A CB -0.867 18.139 19.000 0.011 0.000 0.820 71 A HN 0.267 nan 8.150 nan 0.000 0.451 72 A N -0.331 122.503 122.820 0.023 0.000 1.855 72 A HA -0.221 4.187 4.320 0.146 0.000 0.215 72 A C 2.018 179.618 177.584 0.026 0.000 1.191 72 A CA 1.785 53.835 52.037 0.022 0.000 0.613 72 A CB -0.902 18.110 19.000 0.021 0.000 0.829 72 A HN 0.731 nan 8.150 nan 0.000 0.442 73 N N -0.562 118.156 118.700 0.030 0.000 2.104 73 N HA -0.147 4.680 4.740 0.146 0.000 0.190 73 N C 1.748 177.283 175.510 0.041 0.000 1.024 73 N CA 1.300 54.366 53.050 0.027 0.000 0.853 73 N CB -0.193 38.312 38.487 0.030 0.000 1.008 73 N HN 0.480 nan 8.380 nan 0.000 0.424 74 L N 0.704 121.969 121.223 0.070 0.000 2.027 74 L HA -0.125 4.302 4.340 0.146 0.000 0.206 74 L C 2.761 179.740 176.870 0.182 0.000 1.074 74 L CA 0.821 55.758 54.840 0.160 0.000 0.745 74 L CB -0.479 41.639 42.059 0.099 0.000 0.898 74 L HN 0.212 nan 8.230 nan 0.000 0.433 75 R N 0.286 120.834 120.500 0.079 0.000 2.103 75 R HA -0.256 4.171 4.340 0.146 0.000 0.242 75 R C 2.144 178.483 176.300 0.066 0.000 1.142 75 R CA 2.159 58.294 56.100 0.058 0.000 0.960 75 R CB -0.125 30.189 30.300 0.024 0.000 0.858 75 R HN 0.303 nan 8.270 nan 0.000 0.439 76 E N -0.754 119.470 120.200 0.040 0.000 2.076 76 E HA -0.056 4.382 4.350 0.146 0.000 0.190 76 E C 1.685 178.272 176.600 -0.022 0.000 0.979 76 E CA 1.779 58.185 56.400 0.011 0.000 0.807 76 E CB -0.102 29.596 29.700 -0.003 0.000 0.761 76 E HN 0.237 nan 8.360 nan 0.000 0.454 77 T N -0.099 114.424 114.554 -0.051 0.000 2.746 77 T HA -0.112 4.326 4.350 0.146 0.000 0.267 77 T C 1.280 175.782 174.700 -0.330 0.000 1.039 77 T CA 1.390 63.363 62.100 -0.213 0.000 1.142 77 T CB -0.404 68.285 68.868 -0.297 0.000 0.866 77 T HN 0.155 nan 8.240 nan 0.000 0.444 78 F N 0.828 120.704 119.950 -0.123 0.000 2.558 78 F HA 0.210 4.822 4.527 0.142 0.000 0.298 78 F C 2.483 178.285 175.800 0.004 0.000 1.119 78 F CA 0.285 58.215 58.000 -0.116 0.000 1.451 78 F CB -0.170 38.694 39.000 -0.225 0.000 1.091 78 F HN -0.042 nan 8.300 nan 0.000 0.563 79 R N 0.468 121.033 120.500 0.109 0.000 2.119 79 R HA -0.082 4.346 4.340 0.146 0.000 0.222 79 R C 1.801 178.120 176.300 0.031 0.000 1.088 79 R CA 1.016 57.162 56.100 0.075 0.000 0.984 79 R CB -0.149 30.178 30.300 0.044 0.000 0.884 79 R HN 0.172 nan 8.270 nan 0.000 0.447 80 N N 0.854 119.546 118.700 -0.014 0.000 2.244 80 N HA -0.111 4.717 4.740 0.146 0.000 0.183 80 N C 1.419 176.905 175.510 -0.040 0.000 1.016 80 N CA 0.953 53.980 53.050 -0.039 0.000 0.866 80 N CB 0.026 38.471 38.487 -0.071 0.000 0.980 80 N HN 0.270 nan 8.380 nan 0.000 0.430 81 L N 0.401 121.594 121.223 -0.050 0.000 2.612 81 L HA 0.136 4.564 4.340 0.146 0.000 0.230 81 L C 0.020 176.904 176.870 0.023 0.000 1.140 81 L CA 0.021 54.846 54.840 -0.026 0.000 0.896 81 L CB 0.004 41.976 42.059 -0.145 0.000 1.065 81 L HN -0.120 nan 8.230 nan 0.000 0.447 82 K N -1.474 118.940 120.400 0.023 0.000 3.299 82 K HA -0.191 4.217 4.320 0.146 0.000 0.284 82 K C -0.855 175.692 176.600 -0.088 0.000 1.235 82 K CA 0.700 56.969 56.287 -0.029 0.000 0.833 82 K CB -2.667 29.797 32.500 -0.060 0.000 1.330 82 K HN 0.189 nan 8.250 nan 0.000 0.510 83 Y N 1.008 121.320 120.300 0.020 0.000 2.310 83 Y HA 0.224 4.863 4.550 0.149 0.000 0.326 83 Y C 1.130 177.030 175.900 0.001 0.000 1.151 83 Y CA -0.655 57.456 58.100 0.020 0.000 1.195 83 Y CB 1.025 39.516 38.460 0.051 0.000 1.210 83 Y HN 0.102 nan 8.280 nan 0.000 0.483 84 E N 3.183 123.453 120.200 0.117 0.000 2.003 84 E HA 0.293 4.730 4.350 0.146 0.000 0.279 84 E C -1.258 175.374 176.600 0.052 0.000 1.132 84 E CA -0.297 56.139 56.400 0.061 0.000 0.888 84 E CB 0.315 30.034 29.700 0.032 0.000 1.056 84 E HN 0.422 nan 8.360 nan 0.000 0.399 85 V N 5.061 124.999 119.914 0.040 0.000 2.834 85 V HA 0.382 4.589 4.120 0.146 0.000 0.301 85 V C 0.356 176.438 176.094 -0.021 0.000 1.066 85 V CA -0.254 62.041 62.300 -0.008 0.000 1.052 85 V CB 1.252 33.078 31.823 0.005 0.000 1.021 85 V HN 0.705 nan 8.190 nan 0.000 0.480 86 R N 2.499 122.969 120.500 -0.049 0.000 2.510 86 R HA 0.417 4.845 4.340 0.146 0.000 0.287 86 R C -1.460 174.813 176.300 -0.046 0.000 1.084 86 R CA -0.717 55.362 56.100 -0.033 0.000 0.934 86 R CB 1.500 31.787 30.300 -0.021 0.000 1.201 86 R HN 0.685 nan 8.270 nan 0.000 0.431 87 N N 1.756 120.439 118.700 -0.030 0.000 2.399 87 N HA 0.344 5.171 4.740 0.146 0.000 0.295 87 N C -1.088 174.412 175.510 -0.017 0.000 1.048 87 N CA -0.617 52.416 53.050 -0.029 0.000 0.886 87 N CB 1.160 39.634 38.487 -0.021 0.000 1.185 87 N HN 0.116 nan 8.380 nan 0.000 0.487 88 K N 1.696 122.087 120.400 -0.015 0.000 2.502 88 K HA 0.389 4.796 4.320 0.146 0.000 0.254 88 K C -1.047 175.548 176.600 -0.008 0.000 0.947 88 K CA -0.600 55.683 56.287 -0.006 0.000 0.834 88 K CB 1.243 33.744 32.500 0.002 0.000 1.112 88 K HN 0.580 nan 8.250 nan 0.000 0.427 89 N N 1.672 120.366 118.700 -0.011 0.000 2.487 89 N HA 0.147 4.974 4.740 0.146 0.000 0.292 89 N C -1.083 174.410 175.510 -0.028 0.000 1.108 89 N CA -0.369 52.669 53.050 -0.019 0.000 0.956 89 N CB 0.694 39.170 38.487 -0.017 0.000 1.176 89 N HN 0.371 nan 8.380 nan 0.000 0.484 90 D N 1.270 121.636 120.400 -0.056 0.000 2.980 90 D HA -0.160 4.567 4.640 0.146 0.000 0.218 90 D C -0.780 175.490 176.300 -0.050 0.000 1.225 90 D CA 0.754 54.701 54.000 -0.090 0.000 0.804 90 D CB -0.470 40.280 40.800 -0.084 0.000 0.906 90 D HN 0.221 nan 8.370 nan 0.000 0.396 91 L N 0.842 122.043 121.223 -0.037 0.000 2.357 91 L HA 0.383 4.810 4.340 0.146 0.000 0.273 91 L C 1.635 178.499 176.870 -0.010 0.000 1.080 91 L CA -0.356 54.480 54.840 -0.008 0.000 0.803 91 L CB 0.981 43.047 42.059 0.011 0.000 1.174 91 L HN 0.212 nan 8.230 nan 0.000 0.443 92 T N -1.461 113.092 114.554 -0.002 0.000 2.874 92 T HA 0.278 4.716 4.350 0.146 0.000 0.281 92 T C 1.268 175.970 174.700 0.003 0.000 0.994 92 T CA -0.610 61.478 62.100 -0.021 0.000 1.015 92 T CB 1.233 70.084 68.868 -0.028 0.000 1.028 92 T HN 0.655 nan 8.240 nan 0.000 0.523 93 R N 0.730 121.230 120.500 0.001 0.000 2.153 93 R HA -0.194 4.234 4.340 0.146 0.000 0.252 93 R C 1.868 178.180 176.300 0.020 0.000 1.158 93 R CA 2.190 58.299 56.100 0.014 0.000 0.975 93 R CB -0.282 30.014 30.300 -0.007 0.000 0.871 93 R HN 0.827 nan 8.270 nan 0.000 0.450 94 E N 0.594 120.800 120.200 0.011 0.000 2.046 94 E HA -0.174 4.263 4.350 0.146 0.000 0.190 94 E C 1.789 178.402 176.600 0.021 0.000 0.982 94 E CA 1.283 57.694 56.400 0.018 0.000 0.800 94 E CB -0.329 29.379 29.700 0.012 0.000 0.756 94 E HN 0.604 nan 8.360 nan 0.000 0.449 95 E N 0.824 121.035 120.200 0.017 0.000 2.268 95 E HA -0.066 4.372 4.350 0.146 0.000 0.195 95 E C 2.239 178.850 176.600 0.019 0.000 0.995 95 E CA 0.400 56.809 56.400 0.015 0.000 0.836 95 E CB -0.178 29.531 29.700 0.014 0.000 0.763 95 E HN 0.250 nan 8.360 nan 0.000 0.491 96 I N 0.599 121.189 120.570 0.034 0.000 2.163 96 I HA -0.254 4.004 4.170 0.146 0.000 0.240 96 I C 2.300 178.442 176.117 0.041 0.000 1.081 96 I CA 0.891 62.223 61.300 0.053 0.000 1.353 96 I CB -0.237 37.811 38.000 0.081 0.000 1.054 96 I HN -0.021 nan 8.210 nan 0.000 0.407 97 V N 0.528 120.473 119.914 0.052 0.000 2.469 97 V HA -0.251 3.957 4.120 0.146 0.000 0.251 97 V C 2.463 178.494 176.094 -0.106 0.000 1.064 97 V CA 1.639 63.964 62.300 0.043 0.000 1.066 97 V CB -0.723 31.184 31.823 0.140 0.000 0.667 97 V HN 0.378 nan 8.190 nan 0.000 0.461 98 E N -0.041 120.127 120.200 -0.053 0.000 2.051 98 E HA -0.188 4.250 4.350 0.146 0.000 0.192 98 E C 1.982 178.511 176.600 -0.118 0.000 0.991 98 E CA 1.086 57.440 56.400 -0.077 0.000 0.799 98 E CB -0.627 29.057 29.700 -0.027 0.000 0.748 98 E HN 0.477 nan 8.360 nan 0.000 0.449 99 L N 0.166 121.345 121.223 -0.074 0.000 1.994 99 L HA -0.128 4.300 4.340 0.146 0.000 0.208 99 L C 2.053 178.879 176.870 -0.074 0.000 1.071 99 L CA 1.710 56.526 54.840 -0.040 0.000 0.745 99 L CB -0.542 41.527 42.059 0.016 0.000 0.892 99 L HN 0.087 nan 8.230 nan 0.000 0.431 100 M N -0.698 118.829 119.600 -0.123 0.000 2.159 100 M HA -0.198 4.370 4.480 0.146 0.000 0.263 100 M C 2.430 178.312 176.300 -0.697 0.000 1.063 100 M CA 1.506 56.706 55.300 -0.166 0.000 1.110 100 M CB -1.362 31.199 32.600 -0.065 0.000 1.374 100 M HN 0.366 nan 8.290 nan 0.000 0.411 101 R N 0.496 120.387 120.500 -1.015 0.000 2.066 101 R HA -0.161 4.266 4.340 0.146 0.000 0.232 101 R C 1.535 177.606 176.300 -0.381 0.000 1.131 101 R CA 1.737 57.236 56.100 -1.002 0.000 0.955 101 R CB -0.065 29.862 30.300 -0.621 0.000 0.851 101 R HN 0.273 nan 8.270 nan 0.000 0.432 102 D N -0.015 120.251 120.400 -0.222 0.000 2.117 102 D HA -0.123 4.605 4.640 0.146 0.000 0.197 102 D C 1.947 178.228 176.300 -0.031 0.000 0.987 102 D CA 1.017 54.962 54.000 -0.091 0.000 0.829 102 D CB -0.204 40.565 40.800 -0.051 0.000 0.961 102 D HN 0.074 nan 8.370 nan 0.000 0.460 103 V N 1.227 121.149 119.914 0.013 0.000 2.407 103 V HA -0.205 4.002 4.120 0.146 0.000 0.248 103 V C 2.534 178.771 176.094 0.239 0.000 1.055 103 V CA 1.921 64.323 62.300 0.170 0.000 1.049 103 V CB -0.535 31.475 31.823 0.312 0.000 0.662 103 V HN 0.284 nan 8.190 nan 0.000 0.455 104 S N -0.422 115.267 115.700 -0.017 0.000 2.481 104 S HA -0.140 4.418 4.470 0.146 0.000 0.231 104 S C 1.755 176.358 174.600 0.005 0.000 0.996 104 S CA 1.068 59.177 58.200 -0.151 0.000 0.942 104 S CB -0.309 62.501 63.200 -0.651 0.000 0.768 104 S HN 0.654 nan 8.310 nan 0.000 0.520 105 K N 0.804 121.212 120.400 0.014 0.000 2.393 105 K HA 0.215 4.623 4.320 0.146 0.000 0.193 105 K C 0.368 176.992 176.600 0.040 0.000 1.026 105 K CA 0.091 56.392 56.287 0.024 0.000 1.064 105 K CB 0.228 32.725 32.500 -0.005 0.000 0.833 105 K HN 0.582 nan 8.250 nan 0.000 0.521 106 E N 1.339 121.569 120.200 0.050 0.000 2.392 106 E HA -0.039 4.399 4.350 0.146 0.000 0.259 106 E C -0.663 175.883 176.600 -0.090 0.000 1.108 106 E CA -0.107 56.253 56.400 -0.068 0.000 0.916 106 E CB 0.531 30.117 29.700 -0.189 0.000 0.989 106 E HN -0.035 nan 8.360 nan 0.000 0.432 107 D N 0.821 121.142 120.400 -0.130 0.000 2.453 107 D HA 0.012 4.740 4.640 0.146 0.000 0.223 107 D C 0.153 176.380 176.300 -0.122 0.000 1.183 107 D CA 0.022 53.983 54.000 -0.065 0.000 0.933 107 D CB 0.081 40.860 40.800 -0.035 0.000 1.038 107 D HN 0.382 nan 8.370 nan 0.000 0.513 108 H N 1.985 121.048 119.070 -0.011 0.000 2.556 108 H HA 0.008 4.652 4.556 0.146 0.000 0.273 108 H C 1.537 176.819 175.328 -0.078 0.000 1.030 108 H CA -0.004 56.025 56.048 -0.031 0.000 1.156 108 H CB 0.387 30.131 29.762 -0.030 0.000 1.326 108 H HN 0.336 nan 8.280 nan 0.000 0.609 109 S N 1.358 117.076 115.700 0.030 0.000 2.372 109 S HA -0.190 4.368 4.470 0.146 0.000 0.227 109 S C 1.600 176.196 174.600 -0.008 0.000 1.044 109 S CA 1.553 59.760 58.200 0.010 0.000 1.050 109 S CB -0.041 63.184 63.200 0.042 0.000 0.901 109 S HN 0.412 nan 8.310 nan 0.000 0.447 110 K N 0.912 121.322 120.400 0.017 0.000 2.500 110 K HA 0.241 4.649 4.320 0.146 0.000 0.206 110 K C 0.173 176.779 176.600 0.010 0.000 1.034 110 K CA 0.086 56.422 56.287 0.081 0.000 1.179 110 K CB 0.312 32.861 32.500 0.082 0.000 0.884 110 K HN 0.231 nan 8.250 nan 0.000 0.493 111 R N -0.537 119.889 120.500 -0.124 0.000 2.604 111 R HA 0.330 4.758 4.340 0.146 0.000 0.287 111 R C 0.270 176.367 176.300 -0.338 0.000 0.970 111 R CA -0.424 55.602 56.100 -0.122 0.000 0.946 111 R CB 1.631 31.934 30.300 0.006 0.000 1.127 111 R HN -0.050 nan 8.270 nan 0.000 0.473 112 S N 0.030 115.613 115.700 -0.197 0.000 2.470 112 S HA 0.011 4.568 4.470 0.146 0.000 0.222 112 S C 0.507 175.015 174.600 -0.153 0.000 1.024 112 S CA 0.445 58.533 58.200 -0.185 0.000 0.931 112 S CB 0.234 63.447 63.200 0.021 0.000 0.791 112 S HN 0.783 nan 8.310 nan 0.000 0.513 113 S N -0.100 115.558 115.700 -0.069 0.000 2.724 113 S HA 0.723 5.281 4.470 0.146 0.000 0.278 113 S C -1.694 172.969 174.600 0.105 0.000 1.190 113 S CA -0.950 57.230 58.200 -0.034 0.000 0.860 113 S CB 1.307 64.503 63.200 -0.007 0.000 1.206 113 S HN 0.198 nan 8.310 nan 0.000 0.507 114 F N 0.340 120.192 119.950 -0.164 0.000 2.596 114 F HA 0.751 5.367 4.527 0.149 0.000 0.311 114 F C -2.028 173.529 175.800 -0.406 0.000 1.116 114 F CA -0.484 57.367 58.000 -0.249 0.000 0.957 114 F CB 1.802 40.544 39.000 -0.429 0.000 1.250 114 F HN 0.614 nan 8.300 nan 0.000 0.444 115 V N 4.899 124.038 119.914 -1.292 0.000 2.638 115 V HA 0.512 4.719 4.120 0.146 0.000 0.306 115 V C -1.171 174.049 176.094 -1.458 0.000 1.052 115 V CA -0.888 60.690 62.300 -1.203 0.000 0.885 115 V CB 1.642 32.820 31.823 -1.075 0.000 0.999 115 V HN 1.016 nan 8.190 nan 0.000 0.424 116 C N 5.765 124.359 119.300 -1.177 0.000 2.431 116 C HA 0.823 5.371 4.460 0.146 0.000 0.321 116 C C -0.616 174.095 174.990 -0.465 0.000 1.202 116 C CA -0.199 58.328 59.018 -0.818 0.000 1.398 116 C CB 0.722 28.040 27.740 -0.704 0.000 2.047 116 C HN 0.721 nan 8.230 nan 0.000 0.465 117 V N 7.428 127.146 119.914 -0.327 0.000 2.417 117 V HA 0.496 4.704 4.120 0.146 0.000 0.291 117 V C -0.267 175.810 176.094 -0.028 0.000 1.024 117 V CA -0.341 61.864 62.300 -0.159 0.000 0.861 117 V CB 1.430 33.134 31.823 -0.197 0.000 0.985 117 V HN 0.766 nan 8.190 nan 0.000 0.436 118 L N 6.294 127.558 121.223 0.068 0.000 2.298 118 L HA 0.585 5.013 4.340 0.146 0.000 0.284 118 L C -0.735 176.206 176.870 0.119 0.000 1.013 118 L CA -0.225 54.683 54.840 0.113 0.000 0.824 118 L CB 1.459 43.624 42.059 0.177 0.000 1.221 118 L HN 0.445 nan 8.230 nan 0.000 0.418 119 L N 3.412 124.695 121.223 0.101 0.000 2.316 119 L HA 0.729 5.157 4.340 0.146 0.000 0.280 119 L C -0.061 176.884 176.870 0.124 0.000 1.006 119 L CA -0.020 54.879 54.840 0.098 0.000 0.836 119 L CB 1.660 43.760 42.059 0.069 0.000 1.221 119 L HN 0.711 nan 8.230 nan 0.000 0.418 120 S N 0.779 116.558 115.700 0.132 0.000 2.654 120 S HA 0.388 4.945 4.470 0.146 0.000 0.267 120 S C -1.389 173.262 174.600 0.085 0.000 1.151 120 S CA -0.739 57.593 58.200 0.219 0.000 0.873 120 S CB 1.054 64.458 63.200 0.341 0.000 1.181 120 S HN 0.589 nan 8.310 nan 0.000 0.489 121 H N -0.052 119.101 119.070 0.139 0.000 2.508 121 H HA 0.689 5.334 4.556 0.150 0.000 0.358 121 H C 0.615 176.062 175.328 0.198 0.000 1.212 121 H CA 0.860 56.847 56.048 -0.101 0.000 1.356 121 H CB 1.156 30.524 29.762 -0.657 0.000 1.525 121 H HN 0.982 nan 8.280 nan 0.000 0.578 122 G N 0.163 109.152 108.800 0.315 0.000 2.430 122 G HA2 0.407 4.455 3.960 0.146 0.000 0.300 122 G HA3 0.407 4.455 3.960 0.146 0.000 0.300 122 G C -1.475 173.560 174.900 0.225 0.000 1.330 122 G CA -0.724 44.599 45.100 0.372 0.000 0.813 122 G HN 0.531 nan 8.290 nan 0.000 0.487 123 E N -0.833 119.444 120.200 0.128 0.000 2.456 123 E HA 0.430 4.868 4.350 0.146 0.000 0.276 123 E C -1.215 175.358 176.600 -0.044 0.000 0.981 123 E CA -1.080 55.332 56.400 0.020 0.000 0.814 123 E CB 2.093 31.808 29.700 0.026 0.000 1.382 123 E HN 0.416 nan 8.360 nan 0.000 0.459 124 E N 0.265 120.409 120.200 -0.092 0.000 2.585 124 E HA 0.112 4.550 4.350 0.146 0.000 0.252 124 E C 0.791 177.323 176.600 -0.114 0.000 0.981 124 E CA 1.829 58.152 56.400 -0.127 0.000 0.943 124 E CB -0.094 29.523 29.700 -0.139 0.000 0.923 124 E HN 0.732 nan 8.360 nan 0.000 0.486 125 G N 3.573 112.301 108.800 -0.121 0.000 2.184 125 G HA2 -0.300 3.748 3.960 0.146 0.000 0.264 125 G HA3 -0.300 3.748 3.960 0.146 0.000 0.264 125 G C 0.244 175.103 174.900 -0.069 0.000 0.975 125 G CA 0.412 45.453 45.100 -0.098 0.000 0.642 125 G HN 0.506 nan 8.290 nan 0.000 0.536 126 I N 0.552 121.087 120.570 -0.058 0.000 2.608 126 I HA 0.689 4.947 4.170 0.146 0.000 0.295 126 I C -0.205 175.911 176.117 -0.002 0.000 1.049 126 I CA -1.459 59.797 61.300 -0.074 0.000 1.063 126 I CB 1.983 39.885 38.000 -0.164 0.000 1.248 126 I HN 0.239 nan 8.210 nan 0.000 0.424 127 I N 1.875 122.444 120.570 -0.002 0.000 2.619 127 I HA 0.550 4.808 4.170 0.146 0.000 0.292 127 I C -1.212 174.964 176.117 0.097 0.000 1.100 127 I CA -0.479 60.905 61.300 0.140 0.000 1.043 127 I CB 1.361 39.466 38.000 0.174 0.000 1.239 127 I HN 0.118 nan 8.210 nan 0.000 0.420 128 F N 3.201 123.251 119.950 0.166 0.000 2.412 128 F HA 0.717 5.332 4.527 0.147 0.000 0.348 128 F C 1.301 177.261 175.800 0.267 0.000 1.102 128 F CA 0.173 58.303 58.000 0.218 0.000 1.196 128 F CB 1.317 40.479 39.000 0.270 0.000 1.144 128 F HN 0.756 nan 8.300 nan 0.000 0.541 129 G N 0.274 109.260 108.800 0.311 0.000 2.543 129 G HA2 0.355 4.403 3.960 0.146 0.000 0.290 129 G HA3 0.355 4.403 3.960 0.146 0.000 0.290 129 G C 0.817 175.834 174.900 0.195 0.000 1.310 129 G CA 0.000 45.204 45.100 0.173 0.000 1.025 129 G HN 0.687 nan 8.290 nan 0.000 0.502 130 T N -1.456 113.090 114.554 -0.013 0.000 2.821 130 T HA -0.169 4.269 4.350 0.146 0.000 0.267 130 T C 1.577 176.195 174.700 -0.138 0.000 1.046 130 T CA 1.553 63.594 62.100 -0.098 0.000 1.139 130 T CB -0.199 68.627 68.868 -0.071 0.000 0.871 130 T HN 0.545 nan 8.240 nan 0.000 0.454 131 N N 1.896 120.392 118.700 -0.339 0.000 2.268 131 N HA 0.392 5.220 4.740 0.146 0.000 0.204 131 N C 0.588 176.051 175.510 -0.078 0.000 1.124 131 N CA 0.209 52.967 53.050 -0.487 0.000 0.838 131 N CB 0.397 38.546 38.487 -0.564 0.000 0.994 131 N HN 0.755 nan 8.380 nan 0.000 0.489 132 G N 0.064 108.924 108.800 0.099 0.000 2.350 132 G HA2 0.135 4.183 3.960 0.146 0.000 0.304 132 G HA3 0.135 4.183 3.960 0.146 0.000 0.304 132 G C -3.573 171.319 174.900 -0.013 0.000 1.421 132 G CA -1.022 44.152 45.100 0.124 0.000 0.934 132 G HN 0.017 nan 8.290 nan 0.000 0.632 133 P HA 0.428 nan 4.420 nan 0.000 0.276 133 P C -0.090 177.036 177.300 -0.290 0.000 1.243 133 P CA -0.027 62.674 63.100 -0.664 0.000 0.768 133 P CB 1.429 32.458 31.700 -1.118 0.000 0.856 134 V N 3.250 123.054 119.914 -0.183 0.000 2.547 134 V HA 0.273 4.481 4.120 0.146 0.000 0.299 134 V C 0.575 176.623 176.094 -0.077 0.000 1.040 134 V CA -0.643 61.611 62.300 -0.077 0.000 0.913 134 V CB 1.667 33.495 31.823 0.007 0.000 0.992 134 V HN 0.480 nan 8.190 nan 0.000 0.449 135 D N 2.191 122.557 120.400 -0.057 0.000 2.308 135 D HA 0.225 4.952 4.640 0.146 0.000 0.251 135 D C 0.845 177.134 176.300 -0.019 0.000 1.127 135 D CA 0.018 53.983 54.000 -0.057 0.000 0.876 135 D CB 1.650 42.411 40.800 -0.065 0.000 1.176 135 D HN 0.463 nan 8.370 nan 0.000 0.446 136 L N 3.534 124.745 121.223 -0.019 0.000 2.201 136 L HA -0.108 4.320 4.340 0.146 0.000 0.212 136 L C 2.370 179.215 176.870 -0.042 0.000 1.105 136 L CA 0.662 55.505 54.840 0.005 0.000 0.775 136 L CB -0.111 41.957 42.059 0.015 0.000 0.913 136 L HN 0.311 nan 8.230 nan 0.000 0.440 137 K N 0.467 120.817 120.400 -0.083 0.000 2.097 137 K HA -0.195 4.213 4.320 0.146 0.000 0.206 137 K C 2.045 178.586 176.600 -0.099 0.000 1.049 137 K CA 1.245 57.460 56.287 -0.119 0.000 0.933 137 K CB -0.057 32.366 32.500 -0.128 0.000 0.717 137 K HN 0.224 nan 8.250 nan 0.000 0.442 138 K N 0.530 120.893 120.400 -0.062 0.000 2.097 138 K HA -0.026 4.382 4.320 0.146 0.000 0.205 138 K C 2.086 178.716 176.600 0.050 0.000 1.050 138 K CA 0.873 57.125 56.287 -0.058 0.000 0.938 138 K CB 0.027 32.518 32.500 -0.015 0.000 0.718 138 K HN 0.044 nan 8.250 nan 0.000 0.442 139 I N 0.676 121.341 120.570 0.158 0.000 2.286 139 I HA -0.209 4.049 4.170 0.146 0.000 0.245 139 I C 2.338 178.714 176.117 0.432 0.000 1.104 139 I CA 1.508 63.023 61.300 0.359 0.000 1.397 139 I CB -0.460 37.721 38.000 0.302 0.000 1.072 139 I HN 0.340 nan 8.210 nan 0.000 0.417 140 T N -2.577 112.063 114.554 0.144 0.000 2.985 140 T HA -0.049 4.389 4.350 0.146 0.000 0.266 140 T C 1.463 176.261 174.700 0.162 0.000 1.076 140 T CA 1.058 63.205 62.100 0.077 0.000 1.135 140 T CB -0.788 67.884 68.868 -0.327 0.000 0.890 140 T HN 0.325 nan 8.240 nan 0.000 0.480 141 N N 0.535 119.213 118.700 -0.037 0.000 2.258 141 N HA -0.031 4.797 4.740 0.146 0.000 0.187 141 N C 1.055 176.465 175.510 -0.167 0.000 1.012 141 N CA 1.025 53.988 53.050 -0.145 0.000 0.870 141 N CB -0.446 37.875 38.487 -0.276 0.000 0.977 141 N HN 0.341 nan 8.380 nan 0.000 0.434 142 F N -0.505 119.354 119.950 -0.152 0.000 2.333 142 F HA -0.069 4.545 4.527 0.146 0.000 0.300 142 F C 0.917 176.368 175.800 -0.581 0.000 1.083 142 F CA 0.868 58.605 58.000 -0.439 0.000 1.395 142 F CB -0.127 38.432 39.000 -0.735 0.000 1.056 142 F HN 0.050 nan 8.300 nan 0.000 0.529 143 F N -0.640 119.469 119.950 0.264 0.000 2.664 143 F HA 0.214 4.829 4.527 0.148 0.000 0.303 143 F C 1.089 177.045 175.800 0.261 0.000 1.092 143 F CA -0.597 57.509 58.000 0.177 0.000 1.305 143 F CB -0.482 38.610 39.000 0.153 0.000 1.054 143 F HN -0.374 nan 8.300 nan 0.000 0.565 144 R N 0.401 121.135 120.500 0.390 0.000 2.756 144 R HA 0.051 4.478 4.340 0.146 0.000 0.264 144 R C 1.711 178.120 176.300 0.182 0.000 1.026 144 R CA 0.551 56.856 56.100 0.342 0.000 1.121 144 R CB 0.107 30.492 30.300 0.140 0.000 0.999 144 R HN 0.347 nan 8.270 nan 0.000 0.449 145 G N 1.852 110.747 108.800 0.159 0.000 2.450 145 G HA2 -0.303 3.745 3.960 0.146 0.000 0.220 145 G HA3 -0.303 3.745 3.960 0.146 0.000 0.220 145 G C 0.966 175.889 174.900 0.038 0.000 1.130 145 G CA 1.073 46.215 45.100 0.070 0.000 0.760 145 G HN 0.809 nan 8.290 nan 0.000 0.557 146 D N 0.241 120.662 120.400 0.036 0.000 2.183 146 D HA -0.059 4.669 4.640 0.146 0.000 0.203 146 D C 2.265 178.568 176.300 0.004 0.000 0.969 146 D CA 0.426 54.434 54.000 0.013 0.000 0.842 146 D CB -0.213 40.589 40.800 0.004 0.000 0.957 146 D HN 0.157 nan 8.370 nan 0.000 0.484 147 R N 0.624 121.126 120.500 0.004 0.000 2.054 147 R HA 0.027 4.455 4.340 0.146 0.000 0.223 147 R C 1.112 177.407 176.300 -0.008 0.000 1.176 147 R CA 0.394 56.486 56.100 -0.013 0.000 0.934 147 R CB -1.386 28.892 30.300 -0.037 0.000 0.828 147 R HN 0.211 nan 8.270 nan 0.000 0.441 148 C N 4.454 123.747 119.300 -0.011 0.000 2.518 148 C HA 0.195 4.743 4.460 0.146 0.000 0.456 148 C C 1.719 176.708 174.990 -0.002 0.000 1.016 148 C CA -0.655 58.353 59.018 -0.017 0.000 1.210 148 C CB -1.227 26.485 27.740 -0.046 0.000 1.542 148 C HN 0.222 nan 8.230 nan 0.000 0.545 149 R N 1.337 121.842 120.500 0.009 0.000 2.200 149 R HA -0.089 4.339 4.340 0.146 0.000 0.234 149 R C 2.268 178.576 176.300 0.014 0.000 1.127 149 R CA 0.960 57.068 56.100 0.012 0.000 0.989 149 R CB -0.486 29.825 30.300 0.017 0.000 0.869 149 R HN 0.663 nan 8.270 nan 0.000 0.459 150 S N 0.339 116.053 115.700 0.024 0.000 2.481 150 S HA 0.098 4.656 4.470 0.146 0.000 0.231 150 S C 1.557 176.151 174.600 -0.009 0.000 0.996 150 S CA 0.425 58.648 58.200 0.040 0.000 0.942 150 S CB 0.179 63.450 63.200 0.120 0.000 0.768 150 S HN 0.232 nan 8.310 nan 0.000 0.520 151 L N 0.719 121.906 121.223 -0.060 0.000 2.766 151 L HA 0.200 4.628 4.340 0.146 0.000 0.242 151 L C 0.156 176.967 176.870 -0.098 0.000 1.136 151 L CA -0.062 54.703 54.840 -0.125 0.000 0.933 151 L CB 0.302 42.229 42.059 -0.219 0.000 1.241 151 L HN 0.080 nan 8.230 nan 0.000 0.522 152 T N 0.470 114.998 114.554 -0.044 0.000 2.908 152 T HA 0.252 4.690 4.350 0.146 0.000 0.301 152 T C 1.237 175.938 174.700 0.002 0.000 1.019 152 T CA 1.044 63.133 62.100 -0.019 0.000 1.152 152 T CB 0.942 69.811 68.868 0.001 0.000 0.966 152 T HN 0.557 nan 8.240 nan 0.000 0.540 153 G N 2.829 111.643 108.800 0.022 0.000 2.199 153 G HA2 -0.238 3.809 3.960 0.146 0.000 0.254 153 G HA3 -0.238 3.809 3.960 0.146 0.000 0.254 153 G C 0.013 174.980 174.900 0.112 0.000 0.982 153 G CA 0.104 45.264 45.100 0.101 0.000 0.632 153 G HN 0.669 nan 8.290 nan 0.000 0.529 154 K N 1.480 121.849 120.400 -0.053 0.000 2.207 154 K HA 0.538 4.946 4.320 0.146 0.000 0.255 154 K C -2.600 173.770 176.600 -0.385 0.000 0.941 154 K CA -2.152 54.006 56.287 -0.214 0.000 0.825 154 K CB 2.603 34.978 32.500 -0.209 0.000 1.119 154 K HN 0.006 nan 8.250 nan 0.000 0.430 155 P HA 0.044 nan 4.420 nan 0.000 0.271 155 P C -1.323 175.738 177.300 -0.398 0.000 1.226 155 P CA -0.152 62.578 63.100 -0.617 0.000 0.765 155 P CB 0.488 31.664 31.700 -0.874 0.000 0.835 156 K N 3.661 123.817 120.400 -0.407 0.000 2.404 156 K HA 0.382 4.790 4.320 0.146 0.000 0.257 156 K C -0.562 175.912 176.600 -0.211 0.000 1.026 156 K CA -0.847 55.233 56.287 -0.344 0.000 0.951 156 K CB 0.744 32.870 32.500 -0.623 0.000 1.203 156 K HN 0.277 nan 8.250 nan 0.000 0.446 157 L N 3.521 124.576 121.223 -0.280 0.000 2.292 157 L HA 0.457 4.885 4.340 0.146 0.000 0.284 157 L C -0.498 176.097 176.870 -0.460 0.000 1.065 157 L CA -0.299 54.408 54.840 -0.222 0.000 0.806 157 L CB -0.187 41.759 42.059 -0.187 0.000 1.175 157 L HN 0.431 nan 8.230 nan 0.000 0.431 158 F N 3.982 123.869 119.950 -0.104 0.000 2.507 158 F HA 0.545 5.159 4.527 0.145 0.000 0.328 158 F C 0.079 175.876 175.800 -0.005 0.000 1.136 158 F CA -0.432 57.544 58.000 -0.039 0.000 0.930 158 F CB 1.394 40.441 39.000 0.078 0.000 1.166 158 F HN 0.206 nan 8.300 nan 0.000 0.436 159 I N 5.123 125.749 120.570 0.093 0.000 2.378 159 I HA 0.488 4.746 4.170 0.146 0.000 0.291 159 I C -0.812 175.425 176.117 0.200 0.000 0.992 159 I CA -0.457 60.948 61.300 0.175 0.000 1.154 159 I CB 1.638 39.730 38.000 0.154 0.000 1.315 159 I HN 0.391 nan 8.210 nan 0.000 0.448 160 I N 5.733 126.439 120.570 0.226 0.000 2.468 160 I HA 0.272 4.530 4.170 0.146 0.000 0.285 160 I C -0.656 175.573 176.117 0.188 0.000 1.039 160 I CA -0.568 60.859 61.300 0.213 0.000 1.074 160 I CB 1.844 39.989 38.000 0.242 0.000 1.228 160 I HN 0.438 nan 8.210 nan 0.000 0.436 161 Q N 6.250 126.167 119.800 0.194 0.000 2.368 161 Q HA 0.881 5.309 4.340 0.146 0.000 0.263 161 Q C -1.180 174.873 176.000 0.089 0.000 1.009 161 Q CA -0.397 55.498 55.803 0.153 0.000 0.818 161 Q CB 1.625 30.487 28.738 0.206 0.000 1.239 161 Q HN 0.804 nan 8.270 nan 0.000 0.464 162 A N 2.214 125.058 122.820 0.041 0.000 2.549 162 A HA 0.427 4.835 4.320 0.146 0.000 0.297 162 A C -0.927 176.653 177.584 -0.005 0.000 0.983 162 A CA -0.713 51.339 52.037 0.025 0.000 0.654 162 A CB 0.066 19.126 19.000 0.100 0.000 1.319 162 A HN 0.714 nan 8.150 nan 0.000 0.428 163 C N 0.244 119.533 119.300 -0.018 0.000 2.649 163 C HA 0.530 5.078 4.460 0.146 0.000 0.377 163 C C 1.527 176.493 174.990 -0.040 0.000 1.321 163 C CA -0.082 58.912 59.018 -0.041 0.000 2.368 163 C CB 0.085 27.805 27.740 -0.034 0.000 2.597 163 C HN 0.770 nan 8.230 nan 0.000 0.678 164 R N 0.939 121.390 120.500 -0.082 0.000 2.700 164 R HA 0.440 4.868 4.340 0.146 0.000 0.399 164 R C 0.454 176.666 176.300 -0.147 0.000 1.115 164 R CA 0.361 56.392 56.100 -0.114 0.000 1.058 164 R CB 0.457 30.663 30.300 -0.157 0.000 1.389 164 R HN 1.051 nan 8.270 nan 0.000 0.582 165 G N 0.001 108.693 108.800 -0.181 0.000 2.302 165 G HA2 -0.172 3.875 3.960 0.146 0.000 0.264 165 G HA3 -0.172 3.875 3.960 0.146 0.000 0.264 165 G C 0.009 174.627 174.900 -0.470 0.000 1.335 165 G CA -0.125 44.817 45.100 -0.264 0.000 0.982 165 G HN 0.026 nan 8.290 nan 0.000 0.473 166 T N -1.805 112.415 114.554 -0.556 0.000 3.231 166 T HA 0.482 4.919 4.350 0.146 0.000 0.292 166 T C 0.321 174.546 174.700 -0.791 0.000 1.001 166 T CA 0.402 61.958 62.100 -0.906 0.000 0.920 166 T CB 0.452 69.003 68.868 -0.528 0.000 1.140 166 T HN 0.525 nan 8.240 nan 0.000 0.525 167 E N 1.077 120.886 120.200 -0.651 0.000 2.392 167 E HA 0.492 4.930 4.350 0.146 0.000 0.259 167 E C -0.836 175.670 176.600 -0.157 0.000 1.108 167 E CA -0.350 55.724 56.400 -0.542 0.000 0.916 167 E CB 0.947 29.974 29.700 -1.121 0.000 0.989 167 E HN 0.367 nan 8.360 nan 0.000 0.432 168 L N 1.906 123.220 121.223 0.152 0.000 2.362 168 L HA 0.259 4.687 4.340 0.146 0.000 0.275 168 L C -0.417 176.757 176.870 0.506 0.000 0.998 168 L CA -0.700 54.428 54.840 0.481 0.000 0.820 168 L CB 1.736 44.064 42.059 0.449 0.000 1.270 168 L HN 0.409 nan 8.230 nan 0.000 0.415 169 D N 1.816 122.542 120.400 0.544 0.000 2.359 169 D HA 0.173 4.901 4.640 0.146 0.000 0.230 169 D C 0.142 176.585 176.300 0.238 0.000 1.118 169 D CA -0.379 53.827 54.000 0.343 0.000 0.844 169 D CB 1.523 42.404 40.800 0.136 0.000 1.059 169 D HN 0.545 nan 8.370 nan 0.000 0.493 170 C N 3.420 122.824 119.300 0.174 0.000 2.613 170 C HA 0.458 5.005 4.460 0.146 0.000 0.273 170 C C 1.325 176.356 174.990 0.068 0.000 1.304 170 C CA 0.117 59.201 59.018 0.109 0.000 1.702 170 C CB -1.407 26.384 27.740 0.086 0.000 1.792 170 C HN 0.853 nan 8.230 nan 0.000 0.588 171 G N 1.195 110.038 108.800 0.071 0.000 2.939 171 G HA2 -0.057 3.990 3.960 0.146 0.000 0.278 171 G HA3 -0.057 3.990 3.960 0.146 0.000 0.278 171 G C -1.029 173.890 174.900 0.032 0.000 1.487 171 G CA 0.138 45.264 45.100 0.044 0.000 0.935 171 G HN 0.534 nan 8.290 nan 0.000 0.553 172 I N -0.285 120.298 120.570 0.022 0.000 3.006 172 I HA 0.808 5.066 4.170 0.146 0.000 0.306 172 I C -0.128 175.996 176.117 0.012 0.000 1.250 172 I CA 0.473 61.783 61.300 0.018 0.000 0.996 172 I CB 1.811 39.822 38.000 0.019 0.000 1.261 172 I HN 1.698 nan 8.210 nan 0.000 0.442 186 K N 3.052 123.439 120.400 -0.021 0.000 2.466 186 K HA 0.161 4.569 4.320 0.146 0.000 0.278 186 K C -0.213 176.292 176.600 -0.159 0.000 1.048 186 K CA 0.581 56.825 56.287 -0.071 0.000 1.088 186 K CB -0.053 32.446 32.500 -0.002 0.000 0.884 186 K HN 0.537 nan 8.250 nan 0.000 0.478 187 I N 1.181 121.645 120.570 -0.176 0.000 2.934 187 I HA 0.610 4.868 4.170 0.146 0.000 0.306 187 I C -2.355 173.737 176.117 -0.042 0.000 1.110 187 I CA -3.007 58.209 61.300 -0.140 0.000 1.019 187 I CB 1.861 39.736 38.000 -0.208 0.000 1.227 187 I HN 0.376 nan 8.210 nan 0.000 0.434 188 P HA 0.080 nan 4.420 nan 0.000 0.268 188 P C 1.021 178.356 177.300 0.057 0.000 1.204 188 P CA -0.518 62.602 63.100 0.033 0.000 0.768 188 P CB 1.069 32.800 31.700 0.053 0.000 0.842 189 V N -0.660 119.287 119.914 0.056 0.000 2.594 189 V HA -0.133 4.075 4.120 0.146 0.000 0.253 189 V C 0.992 177.186 176.094 0.167 0.000 1.069 189 V CA 1.754 64.105 62.300 0.086 0.000 1.082 189 V CB -0.662 31.192 31.823 0.052 0.000 0.680 189 V HN 0.393 nan 8.190 nan 0.000 0.469 190 D N 1.025 121.510 120.400 0.141 0.000 2.358 190 D HA 0.448 5.175 4.640 0.146 0.000 0.224 190 D C 0.797 177.294 176.300 0.328 0.000 1.123 190 D CA 0.694 54.797 54.000 0.172 0.000 0.833 190 D CB 0.701 41.508 40.800 0.012 0.000 0.946 190 D HN 0.692 nan 8.370 nan 0.000 0.505 191 A N 0.408 123.402 122.820 0.289 0.000 2.271 191 A HA 0.327 4.735 4.320 0.146 0.000 0.288 191 A C 0.533 178.265 177.584 0.247 0.000 1.094 191 A CA -0.244 51.941 52.037 0.247 0.000 0.828 191 A CB 0.591 19.677 19.000 0.143 0.000 1.091 191 A HN 0.235 nan 8.150 nan 0.000 0.493 192 D N -1.564 118.951 120.400 0.192 0.000 2.907 192 D HA -0.151 4.577 4.640 0.146 0.000 0.226 192 D C -0.891 175.347 176.300 -0.104 0.000 1.141 192 D CA 1.303 55.355 54.000 0.086 0.000 0.779 192 D CB -1.577 39.239 40.800 0.025 0.000 1.095 192 D HN 0.359 nan 8.370 nan 0.000 0.430 193 F N 0.068 120.029 119.950 0.018 0.000 2.480 193 F HA 0.651 5.265 4.527 0.145 0.000 0.329 193 F C 0.394 176.095 175.800 -0.166 0.000 1.091 193 F CA -0.862 57.082 58.000 -0.094 0.000 0.972 193 F CB 1.757 40.683 39.000 -0.123 0.000 1.150 193 F HN -0.089 nan 8.300 nan 0.000 0.467 194 L N 3.551 124.730 121.223 -0.073 0.000 2.436 194 L HA 0.533 4.961 4.340 0.146 0.000 0.268 194 L C -1.938 174.777 176.870 -0.257 0.000 0.974 194 L CA -0.508 54.292 54.840 -0.067 0.000 0.826 194 L CB 1.463 43.586 42.059 0.106 0.000 1.291 194 L HN 0.505 nan 8.230 nan 0.000 0.406 195 Y N 4.231 124.586 120.300 0.093 0.000 2.575 195 Y HA 0.592 5.229 4.550 0.144 0.000 0.326 195 Y C 0.406 176.148 175.900 -0.263 0.000 0.979 195 Y CA -0.725 57.274 58.100 -0.168 0.000 1.286 195 Y CB 1.634 39.834 38.460 -0.433 0.000 1.093 195 Y HN 0.621 nan 8.280 nan 0.000 0.501 196 A N 3.905 126.731 122.820 0.009 0.000 2.527 196 A HA 0.435 4.843 4.320 0.146 0.000 0.313 196 A C -1.183 176.388 177.584 -0.021 0.000 1.410 196 A CA -0.274 51.826 52.037 0.105 0.000 1.060 196 A CB -0.642 18.547 19.000 0.315 0.000 1.137 196 A HN 0.607 nan 8.150 nan 0.000 0.542 197 Y N 1.542 121.833 120.300 -0.014 0.000 2.308 197 Y HA 0.226 4.861 4.550 0.143 0.000 0.329 197 Y C 1.820 177.321 175.900 -0.664 0.000 1.111 197 Y CA 0.087 58.067 58.100 -0.199 0.000 1.179 197 Y CB 1.597 39.999 38.460 -0.096 0.000 1.201 197 Y HN 0.795 nan 8.280 nan 0.000 0.483 198 S N -0.050 115.223 115.700 -0.712 0.000 2.474 198 S HA -0.016 4.542 4.470 0.146 0.000 0.235 198 S C 0.709 175.054 174.600 -0.425 0.000 0.997 198 S CA 0.971 58.478 58.200 -1.155 0.000 0.949 198 S CB -0.097 62.775 63.200 -0.548 0.000 0.766 198 S HN 0.679 nan 8.310 nan 0.000 0.517 199 T N 0.092 114.526 114.554 -0.199 0.000 2.821 199 T HA 0.626 5.064 4.350 0.146 0.000 0.306 199 T C -0.868 173.791 174.700 -0.069 0.000 1.313 199 T CA -0.224 61.823 62.100 -0.087 0.000 1.012 199 T CB 1.412 70.261 68.868 -0.031 0.000 1.298 199 T HN 0.491 nan 8.240 nan 0.000 0.502 200 A N 3.143 125.925 122.820 -0.064 0.000 2.466 200 A HA 0.555 4.963 4.320 0.146 0.000 0.238 200 A C -2.449 175.154 177.584 0.031 0.000 1.074 200 A CA -0.779 51.226 52.037 -0.054 0.000 0.774 200 A CB -0.645 18.247 19.000 -0.180 0.000 1.015 200 A HN 0.614 nan 8.150 nan 0.000 0.498 201 P HA 0.243 nan 4.420 nan 0.000 0.264 201 P C 0.935 178.264 177.300 0.047 0.000 1.193 201 P CA 1.871 64.934 63.100 -0.063 0.000 0.763 201 P CB 0.547 32.192 31.700 -0.093 0.000 0.810 202 G N 0.756 109.513 108.800 -0.071 0.000 2.162 202 G HA2 -0.268 3.780 3.960 0.146 0.000 0.260 202 G HA3 -0.268 3.780 3.960 0.146 0.000 0.260 202 G C -0.257 174.471 174.900 -0.286 0.000 0.976 202 G CA -0.192 44.803 45.100 -0.174 0.000 0.655 202 G HN 0.426 nan 8.290 nan 0.000 0.533 203 Y N -1.423 118.789 120.300 -0.148 0.000 2.602 203 Y HA 0.709 5.346 4.550 0.145 0.000 0.330 203 Y C 0.622 176.432 175.900 -0.150 0.000 1.114 203 Y CA -1.464 56.559 58.100 -0.128 0.000 1.182 203 Y CB 0.685 39.129 38.460 -0.026 0.000 1.305 203 Y HN 0.082 nan 8.280 nan 0.000 0.502 204 Y N 0.404 120.722 120.300 0.031 0.000 2.397 204 Y HA 0.257 4.899 4.550 0.152 0.000 0.335 204 Y C 0.458 176.174 175.900 -0.307 0.000 1.213 204 Y CA -0.160 57.792 58.100 -0.247 0.000 1.391 204 Y CB 1.084 39.316 38.460 -0.380 0.000 1.293 204 Y HN 0.337 nan 8.280 nan 0.000 0.557 205 S N 3.206 118.749 115.700 -0.263 0.000 2.502 205 S HA 0.517 5.075 4.470 0.146 0.000 0.304 205 S C -1.468 172.764 174.600 -0.613 0.000 1.097 205 S CA -0.669 57.351 58.200 -0.301 0.000 1.045 205 S CB 0.258 63.359 63.200 -0.166 0.000 1.019 205 S HN 0.526 nan 8.310 nan 0.000 0.481 206 W N 3.360 124.310 121.300 -0.584 0.000 2.438 206 W HA 0.667 5.411 4.660 0.140 0.000 0.324 206 W C 0.635 176.657 176.519 -0.828 0.000 1.119 206 W CA -0.766 56.014 57.345 -0.942 0.000 1.221 206 W CB 0.880 29.202 29.460 -1.896 0.000 1.253 206 W HN 0.492 nan 8.180 nan 0.000 0.555 207 R N 2.523 122.875 120.500 -0.247 0.000 2.673 207 R HA 0.272 4.700 4.340 0.146 0.000 0.281 207 R C -1.115 175.245 176.300 0.100 0.000 0.991 207 R CA -0.776 55.286 56.100 -0.064 0.000 0.896 207 R CB 1.532 31.795 30.300 -0.060 0.000 1.201 207 R HN 0.537 nan 8.270 nan 0.000 0.457 208 N N 1.320 120.148 118.700 0.214 0.000 2.408 208 N HA 0.087 4.915 4.740 0.146 0.000 0.280 208 N C -0.100 175.505 175.510 0.159 0.000 1.002 208 N CA -0.128 53.072 53.050 0.250 0.000 0.907 208 N CB 1.899 40.593 38.487 0.345 0.000 1.161 208 N HN 0.582 nan 8.380 nan 0.000 0.488 209 S N 3.401 119.178 115.700 0.127 0.000 2.420 209 S HA -0.207 4.351 4.470 0.146 0.000 0.237 209 S C 1.398 176.051 174.600 0.089 0.000 1.023 209 S CA 1.485 59.742 58.200 0.094 0.000 0.991 209 S CB 0.005 63.256 63.200 0.086 0.000 0.792 209 S HN 0.829 nan 8.310 nan 0.000 0.488 210 K N 0.103 120.561 120.400 0.098 0.000 2.399 210 K HA 0.223 4.630 4.320 0.146 0.000 0.196 210 K C 0.505 177.159 176.600 0.089 0.000 1.103 210 K CA 0.476 56.811 56.287 0.081 0.000 0.986 210 K CB 0.279 32.819 32.500 0.066 0.000 0.952 210 K HN 0.044 nan 8.250 nan 0.000 0.541 211 D N 1.005 121.479 120.400 0.122 0.000 2.389 211 D HA 0.147 4.875 4.640 0.146 0.000 0.206 211 D C 0.771 177.166 176.300 0.158 0.000 1.055 211 D CA 0.974 55.055 54.000 0.135 0.000 0.856 211 D CB 1.078 41.974 40.800 0.160 0.000 0.957 211 D HN 0.429 nan 8.370 nan 0.000 0.509 212 G N 1.300 110.197 108.800 0.161 0.000 2.610 212 G HA2 -0.176 3.871 3.960 0.146 0.000 0.304 212 G HA3 -0.176 3.871 3.960 0.146 0.000 0.304 212 G C -0.147 174.881 174.900 0.213 0.000 1.309 212 G CA -0.299 44.892 45.100 0.151 0.000 0.906 212 G HN 0.269 nan 8.290 nan 0.000 0.521 213 S N -0.244 115.564 115.700 0.180 0.000 2.565 213 S HA 0.383 4.941 4.470 0.146 0.000 0.276 213 S C 1.207 176.006 174.600 0.332 0.000 1.326 213 S CA 0.527 58.845 58.200 0.197 0.000 1.045 213 S CB 0.914 64.196 63.200 0.137 0.000 0.918 213 S HN 0.811 nan 8.310 nan 0.000 0.505 214 W N 1.550 122.886 121.300 0.059 0.000 2.318 214 W HA -0.135 4.581 4.660 0.094 0.000 0.313 214 W C 2.002 178.382 176.519 -0.233 0.000 1.221 214 W CA 0.324 57.502 57.345 -0.278 0.000 1.266 214 W CB -1.615 27.497 29.460 -0.581 0.000 1.150 214 W HN 0.881 nan 8.180 nan 0.000 0.496 215 F N 0.862 120.850 119.950 0.063 0.000 2.075 215 F HA -0.215 4.394 4.527 0.138 0.000 0.297 215 F C 2.140 177.985 175.800 0.075 0.000 1.113 215 F CA 1.616 59.641 58.000 0.041 0.000 1.218 215 F CB -0.747 38.289 39.000 0.061 0.000 0.984 215 F HN -0.316 nan 8.300 nan 0.000 0.472 216 I N 0.529 121.091 120.570 -0.013 0.000 2.286 216 I HA -0.271 3.987 4.170 0.146 0.000 0.248 216 I C 2.251 178.338 176.117 -0.051 0.000 1.115 216 I CA 1.340 62.575 61.300 -0.108 0.000 1.392 216 I CB -1.561 36.463 38.000 0.040 0.000 1.065 216 I HN 0.363 nan 8.210 nan 0.000 0.418 217 Q N 0.235 120.070 119.800 0.059 0.000 2.046 217 Q HA -0.135 4.292 4.340 0.146 0.000 0.200 217 Q C 2.426 178.472 176.000 0.076 0.000 0.975 217 Q CA 1.955 57.820 55.803 0.103 0.000 0.836 217 Q CB -0.244 28.626 28.738 0.220 0.000 0.896 217 Q HN 0.384 nan 8.270 nan 0.000 0.428 218 S N 1.155 116.903 115.700 0.079 0.000 2.368 218 S HA -0.135 4.422 4.470 0.146 0.000 0.225 218 S C 1.850 176.431 174.600 -0.032 0.000 1.030 218 S CA 0.963 59.206 58.200 0.071 0.000 0.999 218 S CB -0.291 62.954 63.200 0.076 0.000 0.844 218 S HN 0.223 nan 8.310 nan 0.000 0.459 219 L N 1.616 122.723 121.223 -0.194 0.000 2.017 219 L HA -0.069 4.358 4.340 0.146 0.000 0.208 219 L C 2.291 179.103 176.870 -0.097 0.000 1.073 219 L CA 1.648 56.356 54.840 -0.220 0.000 0.745 219 L CB -1.134 40.642 42.059 -0.471 0.000 0.894 219 L HN 0.330 nan 8.230 nan 0.000 0.432 220 C N -0.461 118.788 119.300 -0.085 0.000 2.425 220 C HA -0.091 4.457 4.460 0.146 0.000 0.277 220 C C 2.984 177.943 174.990 -0.053 0.000 1.280 220 C CA 0.568 59.541 59.018 -0.074 0.000 1.744 220 C CB -1.605 26.110 27.740 -0.041 0.000 1.989 220 C HN 0.731 nan 8.230 nan 0.000 0.491 221 A N 0.288 123.100 122.820 -0.014 0.000 1.858 221 A HA -0.176 4.232 4.320 0.146 0.000 0.216 221 A C 2.165 179.757 177.584 0.014 0.000 1.190 221 A CA 1.843 53.882 52.037 0.003 0.000 0.617 221 A CB -0.494 18.531 19.000 0.042 0.000 0.827 221 A HN 0.469 nan 8.150 nan 0.000 0.443 222 M N -1.236 118.407 119.600 0.072 0.000 2.175 222 M HA -0.028 4.540 4.480 0.146 0.000 0.264 222 M C 2.052 178.457 176.300 0.174 0.000 1.063 222 M CA 0.971 56.387 55.300 0.194 0.000 1.119 222 M CB -1.351 31.376 32.600 0.211 0.000 1.377 222 M HN 0.356 nan 8.290 nan 0.000 0.415 223 L N 1.258 122.518 121.223 0.062 0.000 2.083 223 L HA -0.188 4.240 4.340 0.146 0.000 0.209 223 L C 2.418 179.262 176.870 -0.044 0.000 1.083 223 L CA 1.902 56.746 54.840 0.006 0.000 0.752 223 L CB -0.759 41.201 42.059 -0.165 0.000 0.899 223 L HN 0.407 nan 8.230 nan 0.000 0.433 224 K N -1.708 118.644 120.400 -0.081 0.000 2.243 224 K HA -0.154 4.254 4.320 0.146 0.000 0.201 224 K C 1.993 178.523 176.600 -0.117 0.000 1.051 224 K CA 0.960 57.188 56.287 -0.099 0.000 0.970 224 K CB -0.343 32.095 32.500 -0.103 0.000 0.755 224 K HN 0.354 nan 8.250 nan 0.000 0.465 225 Q N -0.092 119.604 119.800 -0.174 0.000 2.137 225 Q HA -0.076 4.351 4.340 0.146 0.000 0.198 225 Q C 0.515 176.196 176.000 -0.532 0.000 0.960 225 Q CA 1.254 56.806 55.803 -0.418 0.000 0.847 225 Q CB 0.192 28.547 28.738 -0.638 0.000 0.915 225 Q HN 0.531 nan 8.270 nan 0.000 0.448 226 Y N -2.210 118.131 120.300 0.068 0.000 2.527 226 Y HA 0.429 5.065 4.550 0.143 0.000 0.247 226 Y C 1.534 177.549 175.900 0.193 0.000 1.138 226 Y CA 0.076 58.247 58.100 0.119 0.000 1.228 226 Y CB 0.247 38.789 38.460 0.136 0.000 1.252 226 Y HN 0.125 nan 8.280 nan 0.000 0.531 227 A N 0.723 123.722 122.820 0.299 0.000 2.131 227 A HA -0.190 4.217 4.320 0.146 0.000 0.220 227 A C 1.767 179.620 177.584 0.448 0.000 1.158 227 A CA 1.965 54.228 52.037 0.378 0.000 0.665 227 A CB -0.574 18.543 19.000 0.195 0.000 0.795 227 A HN 0.598 nan 8.150 nan 0.000 0.460 228 D N -0.657 119.903 120.400 0.267 0.000 2.349 228 D HA -0.070 4.658 4.640 0.146 0.000 0.215 228 D C 1.300 177.517 176.300 -0.138 0.000 1.016 228 D CA 1.101 55.161 54.000 0.100 0.000 0.870 228 D CB -0.039 40.746 40.800 -0.026 0.000 0.917 228 D HN 0.754 nan 8.370 nan 0.000 0.524 229 K N -0.175 120.348 120.400 0.204 0.000 2.665 229 K HA 0.199 4.607 4.320 0.146 0.000 0.197 229 K C 0.888 177.813 176.600 0.543 0.000 1.463 229 K CA -0.348 56.060 56.287 0.201 0.000 1.107 229 K CB 0.459 33.045 32.500 0.144 0.000 1.584 229 K HN -0.034 nan 8.250 nan 0.000 0.558 230 L N 2.574 124.103 121.223 0.509 0.000 2.399 230 L HA 0.292 4.720 4.340 0.146 0.000 0.265 230 L C 0.411 177.495 176.870 0.357 0.000 1.089 230 L CA -0.868 54.224 54.840 0.420 0.000 0.802 230 L CB 1.157 43.371 42.059 0.259 0.000 1.180 230 L HN 0.209 nan 8.230 nan 0.000 0.454 231 E N 0.613 120.878 120.200 0.109 0.000 2.366 231 E HA -0.035 4.402 4.350 0.146 0.000 0.266 231 E C 0.512 177.039 176.600 -0.122 0.000 1.051 231 E CA -0.185 55.975 56.400 -0.400 0.000 0.884 231 E CB 0.886 30.191 29.700 -0.659 0.000 1.006 231 E HN 0.404 nan 8.360 nan 0.000 0.417 232 F N 3.983 123.729 119.950 -0.339 0.000 2.063 232 F HA -0.322 4.292 4.527 0.145 0.000 0.298 232 F C 1.997 177.767 175.800 -0.050 0.000 1.109 232 F CA 1.708 59.624 58.000 -0.140 0.000 1.212 232 F CB -0.233 38.638 39.000 -0.215 0.000 0.973 232 F HN 0.496 nan 8.300 nan 0.000 0.480 233 M N -0.531 118.979 119.600 -0.150 0.000 2.144 233 M HA -0.260 4.307 4.480 0.146 0.000 0.260 233 M C 2.276 178.570 176.300 -0.011 0.000 1.067 233 M CA 1.755 56.966 55.300 -0.148 0.000 1.095 233 M CB -1.954 30.585 32.600 -0.101 0.000 1.365 233 M HN 0.386 nan 8.290 nan 0.000 0.406 234 H N -1.003 118.019 119.070 -0.079 0.000 2.428 234 H HA 0.031 4.675 4.556 0.145 0.000 0.296 234 H C 2.199 177.474 175.328 -0.088 0.000 1.062 234 H CA 0.709 56.716 56.048 -0.069 0.000 1.350 234 H CB 0.216 29.953 29.762 -0.041 0.000 1.403 234 H HN 0.306 nan 8.280 nan 0.000 0.533 235 I N 0.643 121.253 120.570 0.067 0.000 2.286 235 I HA -0.232 4.026 4.170 0.146 0.000 0.245 235 I C 1.915 178.024 176.117 -0.013 0.000 1.104 235 I CA 0.904 62.239 61.300 0.058 0.000 1.397 235 I CB -0.032 38.095 38.000 0.213 0.000 1.072 235 I HN 0.228 nan 8.210 nan 0.000 0.417 236 L N -0.030 121.113 121.223 -0.133 0.000 2.201 236 L HA -0.146 4.282 4.340 0.146 0.000 0.212 236 L C 2.440 179.303 176.870 -0.011 0.000 1.105 236 L CA 1.144 55.915 54.840 -0.114 0.000 0.775 236 L CB -0.755 41.158 42.059 -0.244 0.000 0.913 236 L HN 0.242 nan 8.230 nan 0.000 0.440 237 T N -1.009 113.541 114.554 -0.008 0.000 2.904 237 T HA -0.093 4.345 4.350 0.146 0.000 0.267 237 T C 2.057 176.763 174.700 0.009 0.000 1.059 237 T CA 0.846 62.952 62.100 0.010 0.000 1.137 237 T CB -0.039 68.834 68.868 0.007 0.000 0.879 237 T HN 0.264 nan 8.240 nan 0.000 0.467 238 R N 0.410 120.905 120.500 -0.009 0.000 2.075 238 R HA -0.012 4.416 4.340 0.146 0.000 0.232 238 R C 2.503 178.839 176.300 0.060 0.000 1.126 238 R CA 0.875 56.974 56.100 -0.001 0.000 0.963 238 R CB -0.662 29.599 30.300 -0.065 0.000 0.858 238 R HN 0.214 nan 8.270 nan 0.000 0.435 239 V N 1.981 121.937 119.914 0.071 0.000 2.252 239 V HA -0.319 3.889 4.120 0.146 0.000 0.249 239 V C 1.761 177.932 176.094 0.128 0.000 1.056 239 V CA 2.005 64.365 62.300 0.100 0.000 1.022 239 V CB -0.648 31.229 31.823 0.090 0.000 0.641 239 V HN 0.344 nan 8.190 nan 0.000 0.445 240 N N 0.088 118.858 118.700 0.117 0.000 2.037 240 N HA -0.230 4.598 4.740 0.146 0.000 0.196 240 N C 1.967 177.531 175.510 0.090 0.000 1.034 240 N CA 1.950 55.065 53.050 0.108 0.000 0.861 240 N CB -0.491 38.040 38.487 0.074 0.000 1.039 240 N HN 0.446 nan 8.380 nan 0.000 0.427 241 R N 1.048 121.591 120.500 0.071 0.000 2.092 241 R HA -0.039 4.389 4.340 0.146 0.000 0.231 241 R C 2.074 178.431 176.300 0.096 0.000 1.119 241 R CA 1.248 57.387 56.100 0.065 0.000 0.970 241 R CB -0.005 30.320 30.300 0.041 0.000 0.864 241 R HN 0.185 nan 8.270 nan 0.000 0.440 242 K N 0.209 120.682 120.400 0.122 0.000 2.002 242 K HA -0.120 4.288 4.320 0.146 0.000 0.209 242 K C 1.921 178.684 176.600 0.271 0.000 1.048 242 K CA 1.718 58.116 56.287 0.185 0.000 0.930 242 K CB -0.216 32.404 32.500 0.201 0.000 0.714 242 K HN 0.205 nan 8.250 nan 0.000 0.438 243 V N -0.136 119.877 119.914 0.165 0.000 2.759 243 V HA -0.060 4.147 4.120 0.146 0.000 0.256 243 V C 1.932 178.104 176.094 0.130 0.000 1.080 243 V CA 1.827 64.131 62.300 0.006 0.000 1.101 243 V CB -0.317 31.435 31.823 -0.119 0.000 0.698 243 V HN 0.377 nan 8.190 nan 0.000 0.477 244 A N 1.226 124.124 122.820 0.131 0.000 1.898 244 A HA -0.071 4.337 4.320 0.146 0.000 0.214 244 A C 2.474 180.110 177.584 0.086 0.000 1.183 244 A CA 2.301 54.400 52.037 0.103 0.000 0.622 244 A CB -0.983 18.062 19.000 0.075 0.000 0.824 244 A HN 0.764 nan 8.150 nan 0.000 0.444 245 T N -2.818 111.788 114.554 0.088 0.000 3.010 245 T HA 0.097 4.534 4.350 0.146 0.000 0.252 245 T C 1.517 176.227 174.700 0.017 0.000 1.047 245 T CA 1.093 63.220 62.100 0.045 0.000 1.140 245 T CB -0.134 68.754 68.868 0.033 0.000 0.885 245 T HN 0.515 nan 8.240 nan 0.000 0.464 246 E N 0.061 120.297 120.200 0.059 0.000 2.318 246 E HA 0.220 4.657 4.350 0.146 0.000 0.193 246 E C -0.452 175.949 176.600 -0.332 0.000 0.998 246 E CA 0.243 56.568 56.400 -0.125 0.000 0.859 246 E CB 0.108 29.680 29.700 -0.214 0.000 0.812 246 E HN 0.461 nan 8.360 nan 0.000 0.492 247 F N 0.666 120.378 119.950 -0.396 0.000 2.450 247 F HA 0.495 5.064 4.527 0.071 0.000 0.328 247 F C 0.162 175.567 175.800 -0.657 0.000 1.068 247 F CA -1.046 56.487 58.000 -0.777 0.000 1.007 247 F CB 1.241 39.320 39.000 -1.535 0.000 1.251 247 F HN -0.276 nan 8.300 nan 0.000 0.492 248 E N 0.098 119.985 120.200 -0.523 0.000 2.537 248 E HA 0.300 4.737 4.350 0.146 0.000 0.301 248 E C -1.509 175.021 176.600 -0.118 0.000 0.990 248 E CA -0.519 55.748 56.400 -0.223 0.000 0.828 248 E CB 1.467 31.079 29.700 -0.146 0.000 1.243 248 E HN 0.675 nan 8.360 nan 0.000 0.414 249 S N 3.082 118.762 115.700 -0.034 0.000 2.603 249 S HA 0.510 5.067 4.470 0.146 0.000 0.268 249 S C -0.379 174.215 174.600 -0.010 0.000 1.317 249 S CA -0.557 57.593 58.200 -0.084 0.000 1.012 249 S CB 0.629 63.336 63.200 -0.821 0.000 0.926 249 S HN 0.407 nan 8.310 nan 0.000 0.539 250 F N 1.224 121.170 119.950 -0.007 0.000 2.507 250 F HA 0.684 5.297 4.527 0.144 0.000 0.325 250 F C -0.130 175.670 175.800 0.001 0.000 1.116 250 F CA -0.050 58.026 58.000 0.126 0.000 0.930 250 F CB 1.978 40.986 39.000 0.015 0.000 1.146 250 F HN 0.859 nan 8.300 nan 0.000 0.447 251 S N 4.152 119.474 115.700 -0.630 0.000 2.552 251 S HA 0.411 4.969 4.470 0.146 0.000 0.272 251 S C -0.378 173.759 174.600 -0.772 0.000 1.150 251 S CA -0.529 57.363 58.200 -0.514 0.000 0.849 251 S CB 0.610 63.788 63.200 -0.036 0.000 1.113 251 S HN 0.484 nan 8.310 nan 0.000 0.458 252 F N 1.275 121.120 119.950 -0.175 0.000 2.664 252 F HA 0.307 4.930 4.527 0.160 0.000 0.296 252 F C 1.276 177.021 175.800 -0.092 0.000 1.125 252 F CA -0.065 57.837 58.000 -0.163 0.000 1.444 252 F CB 0.077 39.053 39.000 -0.041 0.000 1.114 252 F HN 0.499 nan 8.300 nan 0.000 0.576 253 D N 0.623 121.075 120.400 0.086 0.000 2.393 253 D HA 0.287 5.015 4.640 0.146 0.000 0.232 253 D C 1.345 177.653 176.300 0.013 0.000 1.192 253 D CA 0.190 54.242 54.000 0.085 0.000 0.882 253 D CB 1.321 42.237 40.800 0.194 0.000 1.038 253 D HN 0.128 nan 8.370 nan 0.000 0.499 254 A N 3.350 126.160 122.820 -0.017 0.000 1.997 254 A HA -0.225 4.183 4.320 0.146 0.000 0.221 254 A C 2.079 179.620 177.584 -0.072 0.000 1.172 254 A CA 1.920 53.948 52.037 -0.014 0.000 0.645 254 A CB -0.521 18.471 19.000 -0.014 0.000 0.813 254 A HN 0.619 nan 8.150 nan 0.000 0.454 255 T N -1.040 113.376 114.554 -0.231 0.000 2.833 255 T HA -0.068 4.370 4.350 0.146 0.000 0.269 255 T C 0.748 175.165 174.700 -0.471 0.000 1.054 255 T CA 1.411 63.237 62.100 -0.456 0.000 1.135 255 T CB -0.335 68.036 68.868 -0.830 0.000 0.869 255 T HN 0.475 nan 8.240 nan 0.000 0.466 256 F N -0.149 119.870 119.950 0.115 0.000 2.639 256 F HA 0.355 4.969 4.527 0.146 0.000 0.302 256 F C 0.576 176.376 175.800 -0.000 0.000 1.097 256 F CA -1.223 56.874 58.000 0.162 0.000 1.294 256 F CB -0.344 38.803 39.000 0.246 0.000 1.027 256 F HN 0.120 nan 8.300 nan 0.000 0.550 257 H N 0.527 119.582 119.070 -0.025 0.000 2.467 257 H HA 0.610 5.250 4.556 0.140 0.000 0.331 257 H C 0.600 175.863 175.328 -0.109 0.000 1.120 257 H CA -0.575 55.381 56.048 -0.154 0.000 1.270 257 H CB 1.309 30.930 29.762 -0.235 0.000 1.466 257 H HN 0.159 nan 8.280 nan 0.000 0.504 258 A N 3.305 125.606 122.820 -0.865 0.000 2.846 258 A HA -0.157 4.251 4.320 0.146 0.000 0.287 258 A C -0.491 176.956 177.584 -0.228 0.000 1.469 258 A CA 0.690 52.383 52.037 -0.574 0.000 0.757 258 A CB -2.066 16.569 19.000 -0.609 0.000 1.033 258 A HN 0.480 nan 8.150 nan 0.000 0.516 259 K N 0.468 120.762 120.400 -0.178 0.000 2.164 259 K HA 0.646 5.054 4.320 0.146 0.000 0.258 259 K C 0.333 176.981 176.600 0.080 0.000 0.951 259 K CA -0.538 55.751 56.287 0.002 0.000 0.844 259 K CB 1.303 33.894 32.500 0.152 0.000 1.099 259 K HN 0.426 nan 8.250 nan 0.000 0.435 260 K N 1.256 121.765 120.400 0.182 0.000 2.240 260 K HA 0.390 4.798 4.320 0.146 0.000 0.237 260 K C -0.340 176.483 176.600 0.371 0.000 1.027 260 K CA -0.688 55.743 56.287 0.240 0.000 0.937 260 K CB 1.199 33.775 32.500 0.127 0.000 1.171 260 K HN 0.632 nan 8.250 nan 0.000 0.479 261 Q N 0.462 120.472 119.800 0.350 0.000 2.438 261 Q HA 0.454 4.882 4.340 0.146 0.000 0.272 261 Q C -1.989 174.115 176.000 0.174 0.000 0.994 261 Q CA -0.677 55.311 55.803 0.308 0.000 0.887 261 Q CB 1.756 30.805 28.738 0.518 0.000 1.432 261 Q HN 0.467 nan 8.270 nan 0.000 0.392 262 I N 4.467 125.073 120.570 0.060 0.000 2.478 262 I HA 0.545 4.803 4.170 0.146 0.000 0.287 262 I C -2.720 173.400 176.117 0.005 0.000 1.042 262 I CA -2.213 59.106 61.300 0.031 0.000 1.067 262 I CB 2.024 40.016 38.000 -0.013 0.000 1.233 262 I HN 0.553 nan 8.210 nan 0.000 0.431 263 P HA 0.213 nan 4.420 nan 0.000 0.275 263 P C -1.338 175.960 177.300 -0.003 0.000 1.270 263 P CA -0.422 62.650 63.100 -0.047 0.000 0.791 263 P CB 0.485 32.205 31.700 0.033 0.000 1.089 264 C N 1.436 120.747 119.300 0.018 0.000 2.620 264 C HA 0.525 5.073 4.460 0.146 0.000 0.356 264 C C -0.731 174.360 174.990 0.168 0.000 1.082 264 C CA -0.577 58.497 59.018 0.093 0.000 1.293 264 C CB -1.241 26.551 27.740 0.087 0.000 1.836 264 C HN 0.371 nan 8.230 nan 0.000 0.453 265 I N 6.022 126.669 120.570 0.128 0.000 2.371 265 I HA 0.397 4.654 4.170 0.146 0.000 0.290 265 I C -0.183 176.033 176.117 0.164 0.000 1.028 265 I CA -0.210 61.165 61.300 0.124 0.000 1.345 265 I CB 1.356 39.393 38.000 0.063 0.000 1.407 265 I HN 0.326 nan 8.210 nan 0.000 0.501 266 V N 5.339 125.382 119.914 0.214 0.000 2.305 266 V HA 0.191 4.399 4.120 0.146 0.000 0.275 266 V C 0.110 176.354 176.094 0.251 0.000 1.020 266 V CA -0.331 62.129 62.300 0.267 0.000 0.811 266 V CB 1.129 33.194 31.823 0.403 0.000 1.031 266 V HN 0.794 nan 8.190 nan 0.000 0.439 267 S N 5.083 120.891 115.700 0.180 0.000 2.442 267 S HA 0.656 5.214 4.470 0.146 0.000 0.297 267 S C 0.149 174.848 174.600 0.164 0.000 1.131 267 S CA -0.476 57.819 58.200 0.158 0.000 1.092 267 S CB 0.843 64.111 63.200 0.113 0.000 0.998 267 S HN 0.707 nan 8.310 nan 0.000 0.478 268 M N 5.227 124.938 119.600 0.184 0.000 2.705 268 M HA 0.364 4.932 4.480 0.146 0.000 0.387 268 M C -0.885 175.527 176.300 0.185 0.000 1.204 268 M CA -0.042 55.370 55.300 0.187 0.000 0.905 268 M CB 0.460 33.203 32.600 0.238 0.000 1.394 268 M HN 0.421 nan 8.290 nan 0.000 0.515 269 L N 0.064 121.392 121.223 0.175 0.000 2.395 269 L HA 0.315 4.743 4.340 0.146 0.000 0.269 269 L C 1.382 178.338 176.870 0.144 0.000 1.133 269 L CA -0.056 54.918 54.840 0.223 0.000 0.812 269 L CB 1.150 43.364 42.059 0.259 0.000 1.125 269 L HN 0.344 nan 8.230 nan 0.000 0.452 270 T N -2.280 112.342 114.554 0.114 0.000 3.044 270 T HA 0.270 4.708 4.350 0.146 0.000 0.260 270 T C 0.398 174.999 174.700 -0.166 0.000 1.019 270 T CA -0.185 61.913 62.100 -0.003 0.000 0.921 270 T CB 0.254 69.141 68.868 0.032 0.000 1.053 270 T HN 0.491 nan 8.240 nan 0.000 0.533 271 K N 0.785 120.960 120.400 -0.375 0.000 2.509 271 K HA 0.442 4.850 4.320 0.146 0.000 0.266 271 K C -1.101 175.292 176.600 -0.345 0.000 0.987 271 K CA -0.871 55.104 56.287 -0.521 0.000 0.868 271 K CB 2.264 34.157 32.500 -1.013 0.000 1.421 271 K HN 0.178 nan 8.250 nan 0.000 0.444 272 E N 1.231 121.299 120.200 -0.220 0.000 2.354 272 E HA 0.128 4.565 4.350 0.146 0.000 0.269 272 E C -0.867 175.646 176.600 -0.145 0.000 1.036 272 E CA -0.482 55.812 56.400 -0.177 0.000 0.876 272 E CB 0.724 30.349 29.700 -0.124 0.000 1.009 272 E HN 0.135 nan 8.360 nan 0.000 0.416 273 L N 4.115 125.185 121.223 -0.254 0.000 2.294 273 L HA 0.294 4.721 4.340 0.146 0.000 0.283 273 L C -1.774 174.727 176.870 -0.616 0.000 1.015 273 L CA -0.443 54.250 54.840 -0.245 0.000 0.831 273 L CB 0.186 42.123 42.059 -0.202 0.000 1.217 273 L HN 0.374 nan 8.230 nan 0.000 0.420 274 Y N 4.939 125.041 120.300 -0.331 0.000 2.331 274 Y HA 0.325 4.963 4.550 0.147 0.000 0.338 274 Y C 0.526 176.149 175.900 -0.461 0.000 0.992 274 Y CA -0.295 57.505 58.100 -0.501 0.000 1.121 274 Y CB 1.220 39.239 38.460 -0.736 0.000 1.184 274 Y HN 0.548 nan 8.280 nan 0.000 0.469 275 F N 0.745 120.682 119.950 -0.021 0.000 2.259 275 F HA -0.183 4.433 4.527 0.147 0.000 0.298 275 F C 1.884 177.744 175.800 0.100 0.000 1.088 275 F CA 1.020 59.049 58.000 0.048 0.000 1.358 275 F CB -0.524 38.523 39.000 0.079 0.000 1.040 275 F HN 0.710 nan 8.300 nan 0.000 0.505 276 Y N -2.869 117.586 120.300 0.259 0.000 2.561 276 Y HA 0.247 4.884 4.550 0.145 0.000 0.291 276 Y C 0.437 176.334 175.900 -0.006 0.000 1.141 276 Y CA 0.396 58.542 58.100 0.076 0.000 1.303 276 Y CB -0.568 37.892 38.460 -0.001 0.000 1.015 276 Y HN -0.010 nan 8.280 nan 0.000 0.547 277 H N 0.000 119.032 119.070 -0.064 0.000 2.539 277 H HA 0.000 4.644 4.556 0.147 0.000 0.296 277 H CA 0.000 56.033 56.048 -0.025 0.000 1.023 277 H CB 0.000 29.755 29.762 -0.012 0.000 1.292 277 H HN 0.000 nan 8.280 nan 0.000 0.496