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 3e47_1_F DATA FIRST_RESID 5 DATA SEQUENCE GTGYDLSNSV FSPGGKNFQV EYAVKAVENG TTSIGIKCND GVVFAVEKLI DATA SEQUENCE TSKLLVPQKN VKIQVVDRHI GCVYSGLIPD GRHLVNRGRE EAASFKKLYK DATA SEQUENCE TPIPIPAFAD RLGQYVQAHT LYNSVRPFGV STIFGGVDKN GAHLYMLEPS DATA SEQUENCE GSYWGYKGAA TGKGRQSAKA ELEKLVXXXL SAREAVKQAA KIIYLXAHED DATA SEQUENCE NKDFELEISW CSLSGLHKFV KGDLLQEAID FAQKEIN 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 5 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 5 G C 0.000 174.957 174.900 0.096 0.000 0.946 5 G CA 0.000 45.135 45.100 0.058 0.000 0.502 6 T N -4.259 110.259 114.554 -0.060 0.000 2.669 6 T HA 0.694 5.044 4.350 0.000 0.000 0.283 6 T C 0.965 175.508 174.700 -0.261 0.000 1.019 6 T CA 0.467 62.529 62.100 -0.063 0.000 1.039 6 T CB 1.469 70.325 68.868 -0.020 0.000 1.374 6 T HN 2.598 nan 8.240 nan 0.000 0.523 7 G N -0.760 107.936 108.800 -0.173 0.000 2.179 7 G HA2 -0.253 3.707 3.960 0.000 0.000 0.220 7 G HA3 -0.253 3.707 3.960 0.000 0.000 0.220 7 G C 0.519 175.317 174.900 -0.170 0.000 0.990 7 G CA 0.265 45.257 45.100 -0.180 0.000 0.646 7 G HN 0.746 nan 8.290 nan 0.000 0.517 8 Y N 1.860 122.111 120.300 -0.081 0.000 2.556 8 Y HA 0.026 4.576 4.550 0.000 0.000 0.290 8 Y C 2.260 178.126 175.900 -0.056 0.000 1.149 8 Y CA 1.598 59.673 58.100 -0.041 0.000 1.329 8 Y CB 0.154 38.611 38.460 -0.005 0.000 0.975 8 Y HN 0.524 nan 8.280 nan 0.000 0.561 9 D N -1.440 118.944 120.400 -0.026 0.000 2.440 9 D HA 0.044 4.684 4.640 0.000 0.000 0.216 9 D C 1.076 177.319 176.300 -0.095 0.000 1.150 9 D CA 0.212 54.145 54.000 -0.111 0.000 0.832 9 D CB -0.477 40.162 40.800 -0.269 0.000 0.992 9 D HN 0.347 nan 8.370 nan 0.000 0.502 10 L N -0.430 120.763 121.223 -0.049 0.000 2.316 10 L HA 0.176 4.516 4.340 0.000 0.000 0.207 10 L C 1.088 177.936 176.870 -0.036 0.000 1.070 10 L CA 0.309 55.130 54.840 -0.033 0.000 0.820 10 L CB 0.057 42.095 42.059 -0.034 0.000 0.992 10 L HN -0.141 nan 8.230 nan 0.000 0.466 11 S N -0.247 115.430 115.700 -0.038 0.000 2.608 11 S HA 0.187 4.657 4.470 0.000 0.000 0.291 11 S C 0.581 175.150 174.600 -0.052 0.000 1.146 11 S CA -0.638 57.539 58.200 -0.039 0.000 1.043 11 S CB 1.796 64.977 63.200 -0.032 0.000 1.037 11 S HN 0.140 nan 8.310 nan 0.000 0.520 12 N N 2.226 120.889 118.700 -0.062 0.000 2.030 12 N HA -0.124 4.616 4.740 0.000 0.000 0.194 12 N C 1.597 177.033 175.510 -0.123 0.000 1.074 12 N CA 2.135 55.133 53.050 -0.087 0.000 0.860 12 N CB -0.781 37.657 38.487 -0.082 0.000 1.055 12 N HN 0.619 nan 8.380 nan 0.000 0.429 13 S N 0.048 115.660 115.700 -0.146 0.000 2.693 13 S HA 0.007 4.477 4.470 0.000 0.000 0.243 13 S C 0.556 174.996 174.600 -0.267 0.000 0.973 13 S CA -0.176 57.883 58.200 -0.235 0.000 0.969 13 S CB -1.050 62.010 63.200 -0.233 0.000 0.771 13 S HN 0.137 nan 8.310 nan 0.000 0.542 14 V N 2.578 122.402 119.914 -0.150 0.000 2.461 14 V HA 0.328 4.448 4.120 0.000 0.000 0.275 14 V C 0.046 176.136 176.094 -0.007 0.000 1.047 14 V CA -0.701 61.570 62.300 -0.048 0.000 0.955 14 V CB -0.217 31.645 31.823 0.066 0.000 0.988 14 V HN 0.331 nan 8.190 nan 0.000 0.471 15 F N 3.508 123.507 119.950 0.081 0.000 2.427 15 F HA 0.361 4.888 4.527 0.000 0.000 0.352 15 F C 1.106 176.943 175.800 0.063 0.000 1.100 15 F CA -0.089 57.940 58.000 0.048 0.000 1.191 15 F CB 1.255 40.263 39.000 0.014 0.000 1.128 15 F HN 0.616 nan 8.300 nan 0.000 0.533 16 S N 3.194 119.035 115.700 0.234 0.000 2.652 16 S HA 0.384 4.854 4.470 0.000 0.000 0.270 16 S C -2.106 172.355 174.600 -0.232 0.000 1.243 16 S CA -1.390 56.753 58.200 -0.094 0.000 0.999 16 S CB 1.247 64.618 63.200 0.285 0.000 0.973 16 S HN 0.376 nan 8.310 nan 0.000 0.544 17 P HA 0.088 nan 4.420 nan 0.000 0.235 17 P C 0.196 177.416 177.300 -0.133 0.000 1.166 17 P CA 1.098 64.031 63.100 -0.279 0.000 0.760 17 P CB -0.624 30.904 31.700 -0.287 0.000 0.815 18 G N -2.125 106.662 108.800 -0.020 0.000 2.687 18 G HA2 0.448 4.408 3.960 0.000 0.000 0.301 18 G HA3 0.448 4.408 3.960 0.000 0.000 0.301 18 G C 0.844 175.732 174.900 -0.021 0.000 1.416 18 G CA -0.082 45.004 45.100 -0.023 0.000 1.005 18 G HN 0.096 nan 8.290 nan 0.000 0.509 19 G N 1.505 110.264 108.800 -0.068 0.000 2.485 19 G HA2 -0.414 3.546 3.960 0.000 0.000 0.255 19 G HA3 -0.414 3.546 3.960 0.000 0.000 0.255 19 G C 1.163 176.118 174.900 0.092 0.000 0.992 19 G CA 1.965 47.017 45.100 -0.079 0.000 0.643 19 G HN 1.524 nan 8.290 nan 0.000 0.565 20 K N -3.226 117.211 120.400 0.061 0.000 8.205 20 K HA -0.236 4.084 4.320 0.000 0.000 0.216 20 K C 0.963 177.699 176.600 0.227 0.000 1.558 20 K CA 0.782 57.141 56.287 0.119 0.000 0.993 20 K CB -1.560 31.005 32.500 0.109 0.000 0.397 20 K HN 0.512 nan 8.250 nan 0.000 0.493 21 N N 0.350 118.955 118.700 -0.159 0.000 2.456 21 N HA -0.266 4.474 4.740 0.000 0.000 0.236 21 N C 0.831 176.306 175.510 -0.058 0.000 1.299 21 N CA 1.589 54.587 53.050 -0.087 0.000 0.822 21 N CB -0.598 37.853 38.487 -0.061 0.000 1.240 21 N HN 0.313 nan 8.380 nan 0.000 0.595 22 F N 0.180 120.045 119.950 -0.142 0.000 2.115 22 F HA -0.275 4.252 4.527 0.000 0.000 0.300 22 F C 2.539 178.002 175.800 -0.561 0.000 1.092 22 F CA 1.464 59.276 58.000 -0.313 0.000 1.245 22 F CB -0.232 38.535 39.000 -0.388 0.000 0.995 22 F HN 0.213 nan 8.300 nan 0.000 0.481 23 Q N 0.077 119.707 119.800 -0.283 0.000 2.135 23 Q HA -0.165 4.175 4.340 0.000 0.000 0.204 23 Q C 2.576 178.522 176.000 -0.091 0.000 0.981 23 Q CA 1.459 57.112 55.803 -0.251 0.000 0.856 23 Q CB -0.785 27.867 28.738 -0.142 0.000 0.902 23 Q HN 0.332 nan 8.270 nan 0.000 0.425 24 V N 0.963 120.832 119.914 -0.075 0.000 2.358 24 V HA -0.223 3.897 4.120 0.000 0.000 0.246 24 V C 2.102 178.220 176.094 0.041 0.000 1.047 24 V CA 1.725 64.015 62.300 -0.018 0.000 1.035 24 V CB -0.437 31.364 31.823 -0.037 0.000 0.658 24 V HN 0.376 nan 8.190 nan 0.000 0.452 25 E N -0.799 119.422 120.200 0.035 0.000 2.110 25 E HA -0.217 4.133 4.350 0.000 0.000 0.193 25 E C 2.205 178.985 176.600 0.299 0.000 0.988 25 E CA 1.432 57.907 56.400 0.126 0.000 0.804 25 E CB -0.171 29.574 29.700 0.075 0.000 0.745 25 E HN 0.636 nan 8.360 nan 0.000 0.458 26 Y N 0.400 120.742 120.300 0.069 0.000 2.242 26 Y HA -0.096 4.454 4.550 0.000 0.000 0.291 26 Y C 2.331 178.259 175.900 0.047 0.000 1.137 26 Y CA 0.531 58.674 58.100 0.072 0.000 1.181 26 Y CB -1.010 37.500 38.460 0.082 0.000 0.989 26 Y HN 0.028 nan 8.280 nan 0.000 0.527 27 A N -0.165 122.778 122.820 0.205 0.000 1.877 27 A HA -0.155 4.165 4.320 0.000 0.000 0.216 27 A C 2.510 180.158 177.584 0.106 0.000 1.186 27 A CA 2.000 54.108 52.037 0.118 0.000 0.620 27 A CB -1.233 17.811 19.000 0.074 0.000 0.822 27 A HN 0.210 nan 8.150 nan 0.000 0.443 28 V N 0.617 120.597 119.914 0.109 0.000 2.453 28 V HA -0.307 3.813 4.120 0.000 0.000 0.252 28 V C 2.547 178.691 176.094 0.084 0.000 1.068 28 V CA 2.283 64.639 62.300 0.093 0.000 1.070 28 V CB -0.664 31.212 31.823 0.089 0.000 0.664 28 V HN 0.443 nan 8.190 nan 0.000 0.461 29 K N 0.317 120.769 120.400 0.088 0.000 2.063 29 K HA -0.105 4.215 4.320 0.000 0.000 0.208 29 K C 2.281 178.911 176.600 0.050 0.000 1.048 29 K CA 1.652 57.972 56.287 0.056 0.000 0.928 29 K CB -0.820 31.696 32.500 0.027 0.000 0.713 29 K HN 0.513 nan 8.250 nan 0.000 0.442 30 A N 0.942 123.798 122.820 0.060 0.000 2.019 30 A HA -0.093 4.227 4.320 0.000 0.000 0.219 30 A C 2.439 180.060 177.584 0.062 0.000 1.164 30 A CA 1.316 53.386 52.037 0.055 0.000 0.644 30 A CB -0.440 18.593 19.000 0.056 0.000 0.805 30 A HN 0.070 nan 8.150 nan 0.000 0.449 31 V N 0.171 120.127 119.914 0.070 0.000 2.379 31 V HA -0.232 3.888 4.120 0.000 0.000 0.245 31 V C 2.301 178.436 176.094 0.068 0.000 1.044 31 V CA 2.110 64.457 62.300 0.078 0.000 1.036 31 V CB -0.849 31.025 31.823 0.085 0.000 0.664 31 V HN 0.657 nan 8.190 nan 0.000 0.453 32 E N 0.486 120.721 120.200 0.058 0.000 2.150 32 E HA -0.192 4.158 4.350 0.000 0.000 0.193 32 E C 1.944 178.568 176.600 0.039 0.000 0.985 32 E CA 0.962 57.391 56.400 0.047 0.000 0.814 32 E CB -0.328 29.396 29.700 0.041 0.000 0.752 32 E HN 0.573 nan 8.360 nan 0.000 0.466 33 N N 1.235 119.958 118.700 0.039 0.000 2.571 33 N HA -0.060 4.680 4.740 0.000 0.000 0.189 33 N C 0.370 175.904 175.510 0.040 0.000 1.154 33 N CA 0.330 53.399 53.050 0.032 0.000 0.907 33 N CB 0.194 38.698 38.487 0.029 0.000 0.977 33 N HN 0.043 nan 8.380 nan 0.000 0.449 34 G N -0.723 108.108 108.800 0.051 0.000 2.511 34 G HA2 0.273 4.233 3.960 0.000 0.000 0.316 34 G HA3 0.273 4.233 3.960 0.000 0.000 0.316 34 G C -0.424 174.509 174.900 0.055 0.000 1.210 34 G CA -0.323 44.814 45.100 0.061 0.000 0.969 34 G HN 0.061 nan 8.290 nan 0.000 0.492 35 T N -0.180 114.410 114.554 0.060 0.000 2.856 35 T HA 0.289 4.639 4.350 0.000 0.000 0.329 35 T C 0.903 175.631 174.700 0.047 0.000 1.094 35 T CA 0.650 62.781 62.100 0.051 0.000 1.112 35 T CB 0.641 69.543 68.868 0.057 0.000 1.009 35 T HN 0.677 nan 8.240 nan 0.000 0.550 36 T N 1.040 115.613 114.554 0.032 0.000 2.909 36 T HA 0.586 4.936 4.350 0.000 0.000 0.286 36 T C -0.446 174.273 174.700 0.033 0.000 1.002 36 T CA -0.647 61.472 62.100 0.031 0.000 1.074 36 T CB 0.437 69.315 68.868 0.016 0.000 0.984 36 T HN 0.712 nan 8.240 nan 0.000 0.495 37 S N 4.774 120.498 115.700 0.040 0.000 2.541 37 S HA 0.782 5.252 4.470 0.000 0.000 0.271 37 S C -0.726 173.905 174.600 0.052 0.000 1.133 37 S CA -0.945 57.282 58.200 0.044 0.000 0.876 37 S CB 1.493 64.715 63.200 0.037 0.000 1.105 37 S HN 1.075 nan 8.310 nan 0.000 0.470 38 I N -1.880 118.727 120.570 0.061 0.000 3.354 38 I HA 0.991 5.161 4.170 0.000 0.000 0.316 38 I C -0.566 175.586 176.117 0.059 0.000 1.182 38 I CA -1.018 60.312 61.300 0.049 0.000 0.942 38 I CB 1.475 39.492 38.000 0.029 0.000 1.299 38 I HN 1.013 nan 8.210 nan 0.000 0.473 39 G N 2.255 111.055 108.800 0.000 0.000 2.731 39 G HA2 0.690 4.650 3.960 0.000 0.000 0.298 39 G HA3 0.690 4.650 3.960 0.000 0.000 0.298 39 G C -1.618 173.206 174.900 -0.126 0.000 1.424 39 G CA -0.533 44.505 45.100 -0.103 0.000 1.029 39 G HN 0.582 nan 8.290 nan 0.000 0.518 40 I N 1.575 122.024 120.570 -0.201 0.000 2.439 40 I HA 0.341 4.511 4.170 0.000 0.000 0.285 40 I C 0.038 176.062 176.117 -0.155 0.000 1.021 40 I CA -0.789 60.434 61.300 -0.129 0.000 1.091 40 I CB 2.313 40.256 38.000 -0.095 0.000 1.242 40 I HN 0.335 nan 8.210 nan 0.000 0.439 41 K N 6.741 127.079 120.400 -0.103 0.000 2.276 41 K HA 0.401 4.721 4.320 0.000 0.000 0.285 41 K C -0.046 176.514 176.600 -0.068 0.000 1.062 41 K CA -0.494 55.737 56.287 -0.093 0.000 0.918 41 K CB 0.801 33.259 32.500 -0.071 0.000 1.055 41 K HN 0.879 nan 8.250 nan 0.000 0.477 42 C N 1.924 121.188 119.300 -0.060 0.000 2.576 42 C HA 0.322 4.782 4.460 0.000 0.000 0.394 42 C C 1.619 176.585 174.990 -0.039 0.000 1.876 42 C CA -0.325 58.670 59.018 -0.038 0.000 1.858 42 C CB -0.220 27.511 27.740 -0.015 0.000 1.943 42 C HN 1.005 nan 8.230 nan 0.000 0.479 43 N N 0.475 119.157 118.700 -0.029 0.000 2.512 43 N HA -0.053 4.687 4.740 0.000 0.000 0.183 43 N C 0.068 175.559 175.510 -0.032 0.000 1.073 43 N CA 1.189 54.220 53.050 -0.031 0.000 0.911 43 N CB -0.263 38.210 38.487 -0.023 0.000 0.964 43 N HN 0.900 nan 8.380 nan 0.000 0.447 44 D N -1.225 119.158 120.400 -0.030 0.000 2.881 44 D HA 0.251 4.891 4.640 0.000 0.000 0.325 44 D C 0.220 176.502 176.300 -0.030 0.000 1.621 44 D CA -0.412 53.569 54.000 -0.031 0.000 0.785 44 D CB 0.294 41.075 40.800 -0.032 0.000 1.233 44 D HN 0.269 nan 8.370 nan 0.000 0.447 45 G N -0.681 108.104 108.800 -0.025 0.000 2.360 45 G HA2 0.529 4.489 3.960 0.000 0.000 0.276 45 G HA3 0.529 4.489 3.960 0.000 0.000 0.276 45 G C -1.600 173.283 174.900 -0.028 0.000 1.256 45 G CA 0.008 45.101 45.100 -0.011 0.000 0.890 45 G HN 0.840 nan 8.290 nan 0.000 0.486 46 V N -3.120 116.770 119.914 -0.040 0.000 3.147 46 V HA 0.917 5.037 4.120 0.000 0.000 0.306 46 V C -0.862 175.068 176.094 -0.274 0.000 1.209 46 V CA -1.011 61.167 62.300 -0.203 0.000 1.023 46 V CB 1.398 33.029 31.823 -0.319 0.000 1.059 46 V HN 1.203 nan 8.190 nan 0.000 0.435 47 V N 2.107 121.744 119.914 -0.461 0.000 2.735 47 V HA 0.716 4.836 4.120 0.000 0.000 0.310 47 V C -1.007 174.703 176.094 -0.639 0.000 1.061 47 V CA -0.291 61.804 62.300 -0.341 0.000 0.913 47 V CB 1.819 33.553 31.823 -0.148 0.000 1.005 47 V HN 0.814 nan 8.190 nan 0.000 0.428 48 F N 1.995 121.950 119.950 0.008 0.000 2.546 48 F HA 0.902 5.429 4.527 0.000 0.000 0.320 48 F C 0.286 176.050 175.800 -0.060 0.000 1.076 48 F CA -0.582 57.409 58.000 -0.015 0.000 0.928 48 F CB 2.278 41.281 39.000 0.004 0.000 1.189 48 F HN 0.634 nan 8.300 nan 0.000 0.465 49 A N 1.637 124.527 122.820 0.117 0.000 2.574 49 A HA 0.819 5.139 4.320 0.000 0.000 0.297 49 A C -2.048 175.569 177.584 0.054 0.000 1.062 49 A CA -0.792 51.276 52.037 0.051 0.000 0.686 49 A CB 1.912 20.932 19.000 0.033 0.000 1.285 49 A HN 0.768 nan 8.150 nan 0.000 0.403 50 V N 0.990 120.929 119.914 0.041 0.000 3.012 50 V HA 0.583 4.703 4.120 0.000 0.000 0.307 50 V C -0.588 175.543 176.094 0.063 0.000 1.166 50 V CA -0.474 61.848 62.300 0.037 0.000 0.974 50 V CB 1.892 33.715 31.823 -0.001 0.000 1.040 50 V HN 1.120 nan 8.190 nan 0.000 0.428 51 E N 4.553 124.789 120.200 0.060 0.000 2.289 51 E HA 0.406 4.756 4.350 0.000 0.000 0.278 51 E C -0.980 175.677 176.600 0.094 0.000 1.032 51 E CA -0.487 55.966 56.400 0.089 0.000 0.854 51 E CB 0.959 30.653 29.700 -0.010 0.000 1.046 51 E HN 0.600 nan 8.360 nan 0.000 0.409 52 K N 4.980 125.462 120.400 0.137 0.000 2.483 52 K HA 0.327 4.647 4.320 0.000 0.000 0.256 52 K C -0.634 176.033 176.600 0.111 0.000 0.961 52 K CA -0.537 55.806 56.287 0.093 0.000 0.873 52 K CB 1.382 33.917 32.500 0.059 0.000 1.107 52 K HN 0.506 nan 8.250 nan 0.000 0.432 53 L N 4.827 126.109 121.223 0.098 0.000 2.361 53 L HA 0.251 4.591 4.340 0.000 0.000 0.278 53 L C 0.276 177.195 176.870 0.082 0.000 1.113 53 L CA -0.312 54.592 54.840 0.107 0.000 0.849 53 L CB 0.289 42.404 42.059 0.094 0.000 1.155 53 L HN 0.523 nan 8.230 nan 0.000 0.452 54 I N 3.607 124.228 120.570 0.084 0.000 2.260 54 I HA 0.019 4.189 4.170 0.000 0.000 0.297 54 I C 1.307 177.457 176.117 0.055 0.000 1.143 54 I CA -0.117 61.216 61.300 0.055 0.000 1.271 54 I CB 0.632 38.655 38.000 0.039 0.000 1.461 54 I HN 0.686 nan 8.210 nan 0.000 0.530 55 T N 2.970 117.553 114.554 0.048 0.000 2.803 55 T HA -0.111 4.239 4.350 0.000 0.000 0.269 55 T C 0.970 175.691 174.700 0.036 0.000 1.052 55 T CA 1.594 63.719 62.100 0.042 0.000 1.136 55 T CB -0.061 68.830 68.868 0.037 0.000 0.864 55 T HN 0.793 nan 8.240 nan 0.000 0.467 56 S N -1.474 114.245 115.700 0.031 0.000 2.724 56 S HA 0.435 4.905 4.470 0.000 0.000 0.278 56 S C -0.206 174.406 174.600 0.021 0.000 1.190 56 S CA -0.988 57.227 58.200 0.026 0.000 0.860 56 S CB 1.178 64.391 63.200 0.022 0.000 1.206 56 S HN -0.202 nan 8.310 nan 0.000 0.507 57 K N 0.398 120.808 120.400 0.017 0.000 2.418 57 K HA 0.323 4.643 4.320 0.000 0.000 0.195 57 K C 1.639 178.245 176.600 0.011 0.000 1.035 57 K CA 0.430 56.724 56.287 0.012 0.000 1.003 57 K CB -0.795 31.711 32.500 0.011 0.000 0.793 57 K HN 0.586 nan 8.250 nan 0.000 0.494 58 L N 0.458 121.689 121.223 0.013 0.000 2.376 58 L HA -0.070 4.270 4.340 0.000 0.000 0.219 58 L C 0.477 177.355 176.870 0.013 0.000 1.133 58 L CA 0.004 54.851 54.840 0.012 0.000 0.816 58 L CB -0.301 41.766 42.059 0.014 0.000 0.933 58 L HN -0.012 nan 8.230 nan 0.000 0.449 59 L N 0.616 121.847 121.223 0.014 0.000 2.477 59 L HA 0.034 4.374 4.340 0.000 0.000 0.272 59 L C 0.093 176.969 176.870 0.010 0.000 1.157 59 L CA 0.470 55.319 54.840 0.015 0.000 0.889 59 L CB 0.800 42.870 42.059 0.018 0.000 1.158 59 L HN -0.219 nan 8.230 nan 0.000 0.473 60 V N 7.211 127.131 119.914 0.010 0.000 2.485 60 V HA 0.076 4.196 4.120 0.000 0.000 0.287 60 V C -1.798 174.299 176.094 0.004 0.000 1.022 60 V CA -1.246 61.057 62.300 0.006 0.000 1.067 60 V CB 0.116 31.943 31.823 0.007 0.000 0.967 60 V HN 0.678 nan 8.190 nan 0.000 0.479 61 P HA 0.116 nan 4.420 nan 0.000 0.268 61 P C 0.360 177.658 177.300 -0.002 0.000 1.204 61 P CA 0.178 63.273 63.100 -0.008 0.000 0.768 61 P CB 0.407 32.098 31.700 -0.015 0.000 0.842 62 Q N 0.079 119.879 119.800 0.001 0.000 2.282 62 Q HA -0.233 4.107 4.340 0.000 0.000 0.182 62 Q C 1.120 177.133 176.000 0.022 0.000 0.609 62 Q CA 1.445 57.256 55.803 0.014 0.000 1.397 62 Q CB -1.419 27.325 28.738 0.010 0.000 1.458 62 Q HN 0.527 nan 8.270 nan 0.000 0.852 63 K N 0.956 121.366 120.400 0.017 0.000 1.991 63 K HA 0.098 4.418 4.320 0.000 0.000 0.208 63 K C 0.840 177.456 176.600 0.028 0.000 1.038 63 K CA 0.395 56.692 56.287 0.016 0.000 0.943 63 K CB -0.368 32.139 32.500 0.012 0.000 0.736 63 K HN 0.308 nan 8.250 nan 0.000 0.440 64 N N 3.151 121.871 118.700 0.033 0.000 2.657 64 N HA -0.043 4.697 4.740 0.000 0.000 0.308 64 N C -0.345 175.201 175.510 0.061 0.000 1.212 64 N CA 0.189 53.265 53.050 0.044 0.000 1.157 64 N CB -0.291 38.223 38.487 0.044 0.000 1.462 64 N HN -0.069 nan 8.380 nan 0.000 0.509 65 V N 1.566 121.522 119.914 0.070 0.000 2.872 65 V HA -0.061 4.059 4.120 0.000 0.000 0.307 65 V C 1.435 177.593 176.094 0.107 0.000 1.072 65 V CA 0.498 62.868 62.300 0.116 0.000 1.148 65 V CB 1.101 33.003 31.823 0.131 0.000 0.954 65 V HN 0.460 nan 8.190 nan 0.000 0.490 66 K N 2.297 122.758 120.400 0.101 0.000 2.474 66 K HA 0.399 4.719 4.320 0.000 0.000 0.204 66 K C 0.230 176.782 176.600 -0.079 0.000 1.220 66 K CA -0.101 56.194 56.287 0.014 0.000 0.966 66 K CB 0.600 33.085 32.500 -0.025 0.000 1.049 66 K HN 0.507 nan 8.250 nan 0.000 0.554 67 I N 2.161 122.738 120.570 0.011 0.000 2.575 67 I HA 0.046 4.216 4.170 0.000 0.000 0.285 67 I C -0.104 176.072 176.117 0.098 0.000 1.085 67 I CA 0.079 61.345 61.300 -0.057 0.000 1.403 67 I CB 0.989 38.901 38.000 -0.147 0.000 1.409 67 I HN 0.075 nan 8.210 nan 0.000 0.557 68 Q N 3.897 123.674 119.800 -0.039 0.000 2.394 68 Q HA 0.532 4.872 4.340 0.000 0.000 0.273 68 Q C -1.279 174.606 176.000 -0.192 0.000 1.089 68 Q CA -0.720 55.083 55.803 -0.001 0.000 0.812 68 Q CB 3.454 32.219 28.738 0.045 0.000 1.353 68 Q HN 0.488 nan 8.270 nan 0.000 0.438 69 V N 2.623 122.433 119.914 -0.172 0.000 2.483 69 V HA 0.523 4.643 4.120 0.000 0.000 0.295 69 V C -1.001 174.954 176.094 -0.232 0.000 1.035 69 V CA -0.404 61.681 62.300 -0.357 0.000 0.896 69 V CB 1.646 33.341 31.823 -0.214 0.000 0.986 69 V HN 0.555 nan 8.190 nan 0.000 0.447 70 V N 6.989 126.709 119.914 -0.324 0.000 2.417 70 V HA 0.474 4.594 4.120 0.000 0.000 0.291 70 V C 0.322 176.263 176.094 -0.255 0.000 1.024 70 V CA 0.597 62.719 62.300 -0.296 0.000 0.861 70 V CB 0.825 32.348 31.823 -0.499 0.000 0.985 70 V HN 1.252 nan 8.190 nan 0.000 0.436 71 D N 3.451 123.780 120.400 -0.117 0.000 3.775 71 D HA -0.271 4.369 4.640 0.000 0.000 0.161 71 D C 1.204 177.519 176.300 0.025 0.000 1.031 71 D CA 1.962 55.953 54.000 -0.015 0.000 1.081 71 D CB -0.273 40.565 40.800 0.064 0.000 0.557 71 D HN 0.563 nan 8.370 nan 0.000 0.607 72 R N -1.675 118.901 120.500 0.126 0.000 2.453 72 R HA 0.216 4.556 4.340 0.000 0.000 0.233 72 R C 0.914 177.329 176.300 0.191 0.000 0.895 72 R CA 0.797 56.967 56.100 0.117 0.000 1.028 72 R CB 0.296 30.638 30.300 0.070 0.000 1.255 72 R HN 0.574 nan 8.270 nan 0.000 0.571 73 H N -1.469 117.583 119.070 -0.031 0.000 2.784 73 H HA 0.321 4.878 4.556 0.000 0.000 0.273 73 H C -0.064 175.254 175.328 -0.017 0.000 1.112 73 H CA -0.303 55.748 56.048 0.006 0.000 1.162 73 H CB 0.372 30.131 29.762 -0.005 0.000 1.586 73 H HN -0.026 nan 8.280 nan 0.000 0.548 74 I N 1.366 121.681 120.570 -0.425 0.000 2.474 74 I HA 0.513 4.683 4.170 0.000 0.000 0.294 74 I C 0.208 176.029 176.117 -0.493 0.000 1.005 74 I CA -0.843 60.139 61.300 -0.530 0.000 1.113 74 I CB 2.193 39.641 38.000 -0.920 0.000 1.289 74 I HN 0.224 nan 8.210 nan 0.000 0.436 75 G N 4.396 112.928 108.800 -0.446 0.000 2.461 75 G HA2 0.593 4.553 3.960 0.000 0.000 0.323 75 G HA3 0.593 4.553 3.960 0.000 0.000 0.323 75 G C -1.284 173.120 174.900 -0.825 0.000 1.229 75 G CA -0.229 44.379 45.100 -0.820 0.000 0.941 75 G HN 0.664 nan 8.290 nan 0.000 0.477 76 C N 0.820 119.765 119.300 -0.590 0.000 2.563 76 C HA 0.829 5.289 4.460 0.000 0.000 0.314 76 C C -0.203 174.611 174.990 -0.293 0.000 1.199 76 C CA -0.724 58.121 59.018 -0.288 0.000 1.564 76 C CB 1.053 28.760 27.740 -0.055 0.000 2.173 76 C HN 0.656 nan 8.230 nan 0.000 0.485 77 V N 3.878 123.685 119.914 -0.178 0.000 2.932 77 V HA 0.837 4.957 4.120 0.000 0.000 0.307 77 V C -1.860 174.167 176.094 -0.113 0.000 1.147 77 V CA -0.337 61.795 62.300 -0.280 0.000 0.951 77 V CB 2.068 33.822 31.823 -0.115 0.000 1.031 77 V HN 0.942 nan 8.190 nan 0.000 0.426 78 Y N 2.080 122.411 120.300 0.052 0.000 2.588 78 Y HA 0.885 5.435 4.550 0.000 0.000 0.343 78 Y C -0.434 175.502 175.900 0.059 0.000 1.065 78 Y CA -1.260 56.875 58.100 0.059 0.000 1.038 78 Y CB 1.664 40.151 38.460 0.045 0.000 1.297 78 Y HN 0.417 nan 8.280 nan 0.000 0.467 79 S N 0.563 116.423 115.700 0.266 0.000 2.513 79 S HA 0.870 5.340 4.470 0.000 0.000 0.299 79 S C 0.222 174.931 174.600 0.182 0.000 1.087 79 S CA -0.089 58.221 58.200 0.183 0.000 1.012 79 S CB 1.343 64.613 63.200 0.116 0.000 1.044 79 S HN 1.605 nan 8.310 nan 0.000 0.485 80 G N 1.456 110.348 108.800 0.153 0.000 2.348 80 G HA2 -0.099 3.861 3.960 0.000 0.000 0.199 80 G HA3 -0.099 3.861 3.960 0.000 0.000 0.199 80 G C -1.317 173.651 174.900 0.115 0.000 1.235 80 G CA -1.025 44.146 45.100 0.119 0.000 1.264 80 G HN 0.654 nan 8.290 nan 0.000 0.543 81 L N 2.768 124.043 121.223 0.087 0.000 2.454 81 L HA 0.202 4.542 4.340 0.000 0.000 0.284 81 L C 2.120 179.029 176.870 0.065 0.000 1.139 81 L CA -0.853 54.027 54.840 0.068 0.000 0.911 81 L CB 0.238 42.322 42.059 0.041 0.000 1.262 81 L HN 0.437 nan 8.230 nan 0.000 0.453 82 I N 3.886 124.527 120.570 0.117 0.000 2.091 82 I HA -0.241 3.929 4.170 0.000 0.000 0.240 82 I C -0.048 176.103 176.117 0.058 0.000 1.046 82 I CA 1.911 63.312 61.300 0.170 0.000 1.306 82 I CB -2.127 35.986 38.000 0.189 0.000 1.018 82 I HN 0.456 nan 8.210 nan 0.000 0.404 83 P HA -0.148 nan 4.420 nan 0.000 0.216 83 P C 1.177 178.492 177.300 0.024 0.000 1.153 83 P CA 1.635 64.763 63.100 0.047 0.000 0.858 83 P CB -0.035 31.697 31.700 0.054 0.000 0.789 84 D N -1.229 119.173 120.400 0.004 0.000 2.178 84 D HA -0.098 4.542 4.640 0.000 0.000 0.201 84 D C 2.193 178.441 176.300 -0.088 0.000 0.980 84 D CA 1.560 55.587 54.000 0.046 0.000 0.842 84 D CB -1.067 39.784 40.800 0.085 0.000 0.948 84 D HN 0.148 nan 8.370 nan 0.000 0.472 85 G N 0.431 108.975 108.800 -0.427 0.000 2.404 85 G HA2 -0.266 3.694 3.960 0.000 0.000 0.215 85 G HA3 -0.266 3.694 3.960 0.000 0.000 0.215 85 G C 1.699 176.165 174.900 -0.723 0.000 1.174 85 G CA 0.357 44.745 45.100 -1.186 0.000 0.780 85 G HN 0.194 nan 8.290 nan 0.000 0.537 86 R N -0.566 119.746 120.500 -0.314 0.000 2.094 86 R HA -0.147 4.193 4.340 0.000 0.000 0.239 86 R C 2.303 178.607 176.300 0.006 0.000 1.137 86 R CA 1.728 57.812 56.100 -0.025 0.000 0.943 86 R CB -0.747 29.589 30.300 0.060 0.000 0.850 86 R HN 0.659 nan 8.270 nan 0.000 0.433 87 H N 0.296 119.337 119.070 -0.049 0.000 2.321 87 H HA -0.193 4.363 4.556 0.000 0.000 0.295 87 H C 2.045 177.348 175.328 -0.042 0.000 1.102 87 H CA 1.902 57.966 56.048 0.026 0.000 1.266 87 H CB -0.043 29.815 29.762 0.159 0.000 1.363 87 H HN 0.095 nan 8.280 nan 0.000 0.492 88 L N 0.119 121.392 121.223 0.083 0.000 2.046 88 L HA -0.127 4.213 4.340 0.000 0.000 0.208 88 L C 2.369 179.133 176.870 -0.178 0.000 1.077 88 L CA 1.223 55.960 54.840 -0.172 0.000 0.747 88 L CB -0.633 41.154 42.059 -0.455 0.000 0.896 88 L HN 0.288 nan 8.230 nan 0.000 0.432 89 V N -0.022 119.825 119.914 -0.112 0.000 2.343 89 V HA -0.318 3.802 4.120 0.000 0.000 0.247 89 V C 2.225 178.273 176.094 -0.075 0.000 1.051 89 V CA 2.153 64.421 62.300 -0.053 0.000 1.036 89 V CB -0.889 30.953 31.823 0.032 0.000 0.654 89 V HN 0.564 nan 8.190 nan 0.000 0.451 90 N N 0.007 118.654 118.700 -0.089 0.000 2.061 90 N HA -0.279 4.461 4.740 0.000 0.000 0.193 90 N C 2.034 177.442 175.510 -0.170 0.000 1.030 90 N CA 1.555 54.535 53.050 -0.118 0.000 0.856 90 N CB -0.209 38.190 38.487 -0.147 0.000 1.023 90 N HN 0.280 nan 8.380 nan 0.000 0.424 91 R N 1.053 121.400 120.500 -0.255 0.000 2.092 91 R HA -0.023 4.317 4.340 0.000 0.000 0.231 91 R C 2.137 178.255 176.300 -0.303 0.000 1.119 91 R CA 1.594 57.461 56.100 -0.388 0.000 0.970 91 R CB -0.957 28.897 30.300 -0.743 0.000 0.864 91 R HN 0.227 nan 8.270 nan 0.000 0.440 92 G N 0.245 108.908 108.800 -0.230 0.000 2.446 92 G HA2 -0.281 3.679 3.960 0.000 0.000 0.217 92 G HA3 -0.281 3.679 3.960 0.000 0.000 0.217 92 G C 1.419 176.365 174.900 0.078 0.000 1.168 92 G CA 0.862 45.917 45.100 -0.073 0.000 0.771 92 G HN 0.356 nan 8.290 nan 0.000 0.551 93 R N 0.442 120.941 120.500 -0.001 0.000 2.091 93 R HA -0.044 4.296 4.340 0.000 0.000 0.238 93 R C 2.582 178.874 176.300 -0.013 0.000 1.136 93 R CA 1.528 57.621 56.100 -0.011 0.000 0.959 93 R CB -0.290 29.988 30.300 -0.038 0.000 0.856 93 R HN 0.494 nan 8.270 nan 0.000 0.437 94 E N 0.321 120.490 120.200 -0.053 0.000 2.051 94 E HA -0.217 4.133 4.350 0.000 0.000 0.192 94 E C 1.925 178.510 176.600 -0.025 0.000 0.991 94 E CA 1.016 57.385 56.400 -0.052 0.000 0.799 94 E CB -0.011 29.633 29.700 -0.094 0.000 0.748 94 E HN 0.219 nan 8.360 nan 0.000 0.449 95 E N 0.762 120.935 120.200 -0.046 0.000 2.118 95 E HA -0.177 4.173 4.350 0.000 0.000 0.195 95 E C 1.824 178.485 176.600 0.101 0.000 0.992 95 E CA 1.316 57.710 56.400 -0.010 0.000 0.804 95 E CB -0.148 29.488 29.700 -0.106 0.000 0.741 95 E HN 0.278 nan 8.360 nan 0.000 0.458 96 A N 0.354 123.248 122.820 0.123 0.000 1.897 96 A HA 0.011 4.331 4.320 0.000 0.000 0.215 96 A C 2.367 180.041 177.584 0.149 0.000 1.181 96 A CA 1.727 53.855 52.037 0.153 0.000 0.620 96 A CB -0.831 18.222 19.000 0.089 0.000 0.821 96 A HN 0.336 nan 8.150 nan 0.000 0.443 97 A N -0.226 122.644 122.820 0.084 0.000 1.877 97 A HA -0.125 4.195 4.320 0.000 0.000 0.216 97 A C 2.522 180.143 177.584 0.062 0.000 1.186 97 A CA 2.336 54.408 52.037 0.059 0.000 0.620 97 A CB -1.118 17.894 19.000 0.019 0.000 0.822 97 A HN 0.791 nan 8.150 nan 0.000 0.443 98 S N -1.227 114.505 115.700 0.053 0.000 2.365 98 S HA -0.241 4.229 4.470 0.000 0.000 0.225 98 S C 1.850 176.458 174.600 0.014 0.000 1.039 98 S CA 1.966 60.175 58.200 0.016 0.000 1.033 98 S CB -0.618 62.594 63.200 0.019 0.000 0.887 98 S HN 0.582 nan 8.310 nan 0.000 0.447 99 F N 2.237 122.185 119.950 -0.004 0.000 2.102 99 F HA 0.049 4.576 4.527 0.000 0.000 0.298 99 F C 2.443 178.275 175.800 0.052 0.000 1.105 99 F CA 2.112 60.149 58.000 0.062 0.000 1.239 99 F CB -0.517 38.584 39.000 0.169 0.000 0.991 99 F HN 0.212 nan 8.300 nan 0.000 0.474 100 K N 0.528 121.143 120.400 0.358 0.000 2.148 100 K HA -0.223 4.097 4.320 0.000 0.000 0.204 100 K C 2.320 178.941 176.600 0.036 0.000 1.050 100 K CA 1.333 57.758 56.287 0.230 0.000 0.942 100 K CB -0.227 32.374 32.500 0.169 0.000 0.724 100 K HN 0.262 nan 8.250 nan 0.000 0.446 101 K N 0.534 120.920 120.400 -0.024 0.000 2.097 101 K HA -0.162 4.158 4.320 0.000 0.000 0.206 101 K C 2.088 178.586 176.600 -0.169 0.000 1.049 101 K CA 1.122 57.362 56.287 -0.078 0.000 0.933 101 K CB -0.017 32.439 32.500 -0.074 0.000 0.717 101 K HN 0.112 nan 8.250 nan 0.000 0.442 102 L N -0.193 120.825 121.223 -0.341 0.000 2.168 102 L HA -0.007 4.333 4.340 0.000 0.000 0.203 102 L C 1.277 177.819 176.870 -0.546 0.000 1.078 102 L CA 1.355 55.868 54.840 -0.544 0.000 0.780 102 L CB -0.074 41.444 42.059 -0.901 0.000 0.939 102 L HN 0.141 nan 8.230 nan 0.000 0.451 103 Y N -0.936 119.210 120.300 -0.257 0.000 2.462 103 Y HA 0.182 4.732 4.550 0.000 0.000 0.261 103 Y C 1.853 177.709 175.900 -0.074 0.000 1.146 103 Y CA 0.059 58.021 58.100 -0.229 0.000 1.283 103 Y CB -0.030 38.137 38.460 -0.488 0.000 1.090 103 Y HN 0.163 nan 8.280 nan 0.000 0.526 104 K N -0.144 120.297 120.400 0.068 0.000 5.503 104 K HA -0.272 4.048 4.320 0.000 0.000 0.447 104 K C 0.570 177.235 176.600 0.108 0.000 0.396 104 K CA 1.978 58.306 56.287 0.068 0.000 1.904 104 K CB -1.779 30.751 32.500 0.050 0.000 0.786 104 K HN 0.312 nan 8.250 nan 0.000 0.639 105 T N 3.114 117.766 114.554 0.162 0.000 2.901 105 T HA 0.361 4.711 4.350 0.000 0.000 0.301 105 T C -2.517 172.318 174.700 0.225 0.000 1.012 105 T CA -1.424 60.771 62.100 0.158 0.000 1.135 105 T CB 0.733 69.700 68.868 0.165 0.000 0.936 105 T HN 0.259 nan 8.240 nan 0.000 0.539 106 P HA 0.119 nan 4.420 nan 0.000 0.268 106 P C 0.357 177.654 177.300 -0.005 0.000 1.205 106 P CA -0.373 62.717 63.100 -0.017 0.000 0.771 106 P CB 0.380 31.886 31.700 -0.323 0.000 0.858 107 I N 4.503 125.047 120.570 -0.044 0.000 2.828 107 I HA -0.021 4.149 4.170 0.000 0.000 0.292 107 I C -1.976 174.048 176.117 -0.154 0.000 1.206 107 I CA -1.653 59.370 61.300 -0.463 0.000 1.420 107 I CB 0.243 37.953 38.000 -0.483 0.000 1.368 107 I HN 0.223 nan 8.210 nan 0.000 0.556 108 P HA 0.018 nan 4.420 nan 0.000 0.268 108 P C 0.533 177.775 177.300 -0.097 0.000 1.205 108 P CA -0.147 62.895 63.100 -0.096 0.000 0.771 108 P CB 0.642 32.276 31.700 -0.110 0.000 0.858 109 I N 5.670 126.190 120.570 -0.083 0.000 2.194 109 I HA -0.186 3.984 4.170 0.000 0.000 0.246 109 I C -0.790 175.287 176.117 -0.067 0.000 1.093 109 I CA 2.137 63.423 61.300 -0.024 0.000 1.355 109 I CB -2.162 35.876 38.000 0.063 0.000 1.046 109 I HN 0.508 nan 8.210 nan 0.000 0.413 110 P HA -0.180 nan 4.420 nan 0.000 0.215 110 P C 1.653 178.864 177.300 -0.148 0.000 1.157 110 P CA 2.111 65.152 63.100 -0.099 0.000 0.868 110 P CB -0.095 31.609 31.700 0.007 0.000 0.788 111 A N -0.838 121.911 122.820 -0.118 0.000 1.883 111 A HA -0.233 4.087 4.320 0.000 0.000 0.217 111 A C 2.154 179.633 177.584 -0.175 0.000 1.186 111 A CA 1.671 53.632 52.037 -0.127 0.000 0.624 111 A CB -1.961 16.924 19.000 -0.192 0.000 0.822 111 A HN 0.167 nan 8.150 nan 0.000 0.444 112 F N 1.071 120.836 119.950 -0.309 0.000 2.202 112 F HA -0.133 4.394 4.527 0.000 0.000 0.301 112 F C 2.415 177.966 175.800 -0.416 0.000 1.082 112 F CA 1.097 58.898 58.000 -0.332 0.000 1.313 112 F CB -0.354 38.461 39.000 -0.309 0.000 1.024 112 F HN 0.250 nan 8.300 nan 0.000 0.495 113 A N -0.399 122.135 122.820 -0.476 0.000 1.898 113 A HA -0.192 4.128 4.320 0.000 0.000 0.216 113 A C 1.972 179.031 177.584 -0.874 0.000 1.181 113 A CA 1.802 53.395 52.037 -0.739 0.000 0.620 113 A CB -1.127 17.238 19.000 -1.059 0.000 0.819 113 A HN 0.429 nan 8.150 nan 0.000 0.442 114 D N -0.731 119.347 120.400 -0.537 0.000 2.144 114 D HA -0.133 4.507 4.640 0.000 0.000 0.199 114 D C 2.161 178.315 176.300 -0.243 0.000 0.984 114 D CA 0.841 54.698 54.000 -0.239 0.000 0.834 114 D CB -0.050 40.733 40.800 -0.027 0.000 0.955 114 D HN 0.146 nan 8.370 nan 0.000 0.465 115 R N 0.028 120.320 120.500 -0.346 0.000 2.080 115 R HA -0.075 4.265 4.340 0.000 0.000 0.236 115 R C 2.549 178.625 176.300 -0.374 0.000 1.137 115 R CA 0.635 56.546 56.100 -0.316 0.000 0.943 115 R CB -1.146 28.924 30.300 -0.383 0.000 0.846 115 R HN 0.344 nan 8.270 nan 0.000 0.431 116 L N -0.384 120.444 121.223 -0.657 0.000 2.083 116 L HA -0.098 4.242 4.340 0.000 0.000 0.209 116 L C 2.499 179.191 176.870 -0.296 0.000 1.083 116 L CA 1.460 55.955 54.840 -0.576 0.000 0.752 116 L CB -0.918 40.598 42.059 -0.905 0.000 0.899 116 L HN 0.335 nan 8.230 nan 0.000 0.433 117 G N -0.928 107.697 108.800 -0.293 0.000 2.433 117 G HA2 -0.254 3.706 3.960 0.000 0.000 0.216 117 G HA3 -0.254 3.706 3.960 0.000 0.000 0.216 117 G C 1.451 176.380 174.900 0.048 0.000 1.186 117 G CA 0.238 45.326 45.100 -0.020 0.000 0.779 117 G HN 0.269 nan 8.290 nan 0.000 0.543 118 Q N -0.544 119.280 119.800 0.040 0.000 2.096 118 Q HA -0.161 4.179 4.340 0.000 0.000 0.204 118 Q C 2.224 178.296 176.000 0.120 0.000 0.982 118 Q CA 1.346 57.192 55.803 0.071 0.000 0.850 118 Q CB -0.514 28.261 28.738 0.062 0.000 0.901 118 Q HN 0.666 nan 8.270 nan 0.000 0.422 119 Y N 1.029 121.318 120.300 -0.019 0.000 2.200 119 Y HA -0.185 4.365 4.550 0.000 0.000 0.290 119 Y C 2.232 178.223 175.900 0.152 0.000 1.137 119 Y CA 1.014 59.148 58.100 0.056 0.000 1.163 119 Y CB -0.151 38.282 38.460 -0.045 0.000 0.988 119 Y HN -0.159 nan 8.280 nan 0.000 0.518 120 V N 0.689 120.622 119.914 0.032 0.000 2.307 120 V HA -0.281 3.839 4.120 0.000 0.000 0.245 120 V C 2.469 178.626 176.094 0.105 0.000 1.045 120 V CA 2.132 64.442 62.300 0.017 0.000 1.024 120 V CB -0.769 31.019 31.823 -0.058 0.000 0.651 120 V HN 0.410 nan 8.190 nan 0.000 0.449 121 Q N 0.517 120.355 119.800 0.064 0.000 2.152 121 Q HA -0.255 4.085 4.340 0.000 0.000 0.206 121 Q C 2.263 178.269 176.000 0.011 0.000 0.985 121 Q CA 2.302 58.124 55.803 0.032 0.000 0.863 121 Q CB -0.390 28.361 28.738 0.020 0.000 0.904 121 Q HN 0.608 nan 8.270 nan 0.000 0.422 122 A N 0.292 123.139 122.820 0.045 0.000 1.917 122 A HA -0.201 4.119 4.320 0.000 0.000 0.219 122 A C 1.310 178.869 177.584 -0.042 0.000 1.182 122 A CA 1.796 53.838 52.037 0.008 0.000 0.633 122 A CB -0.979 18.061 19.000 0.066 0.000 0.819 122 A HN 0.528 nan 8.150 nan 0.000 0.448 123 H N -0.173 118.831 119.070 -0.110 0.000 2.611 123 H HA 0.155 4.711 4.556 0.000 0.000 0.283 123 H C 1.241 176.481 175.328 -0.147 0.000 1.075 123 H CA 1.189 57.156 56.048 -0.136 0.000 1.184 123 H CB -0.269 29.350 29.762 -0.237 0.000 1.294 123 H HN 0.604 nan 8.280 nan 0.000 0.619 124 T N -3.602 110.896 114.554 -0.094 0.000 3.209 124 T HA 0.201 4.552 4.350 0.000 0.000 0.295 124 T C 1.088 175.621 174.700 -0.279 0.000 0.977 124 T CA -0.202 61.809 62.100 -0.150 0.000 0.922 124 T CB -0.244 68.559 68.868 -0.108 0.000 1.152 124 T HN 0.241 nan 8.240 nan 0.000 0.527 125 L N -0.450 120.505 121.223 -0.447 0.000 2.515 125 L HA 0.465 4.805 4.340 0.000 0.000 0.223 125 L C -0.362 176.017 176.870 -0.819 0.000 1.079 125 L CA -0.049 54.352 54.840 -0.731 0.000 0.857 125 L CB 0.222 41.642 42.059 -1.067 0.000 1.050 125 L HN 0.278 nan 8.230 nan 0.000 0.476 126 Y N -1.102 119.121 120.300 -0.128 0.000 2.499 126 Y HA 0.194 4.744 4.550 0.000 0.000 0.347 126 Y C 0.859 176.691 175.900 -0.114 0.000 0.987 126 Y CA -1.486 56.545 58.100 -0.116 0.000 1.044 126 Y CB 0.588 38.975 38.460 -0.122 0.000 1.245 126 Y HN -0.017 nan 8.280 nan 0.000 0.461 127 N N -1.069 117.664 118.700 0.056 0.000 2.461 127 N HA -0.064 4.676 4.740 0.000 0.000 0.188 127 N C 0.506 176.015 175.510 -0.002 0.000 1.134 127 N CA 0.593 53.642 53.050 -0.001 0.000 0.878 127 N CB 0.116 38.595 38.487 -0.013 0.000 0.972 127 N HN 0.509 nan 8.380 nan 0.000 0.456 128 S N -0.304 115.407 115.700 0.018 0.000 2.593 128 S HA 0.113 4.583 4.470 0.000 0.000 0.217 128 S C 0.636 175.208 174.600 -0.047 0.000 0.966 128 S CA -0.176 58.008 58.200 -0.026 0.000 0.914 128 S CB -0.340 62.825 63.200 -0.058 0.000 0.776 128 S HN 0.284 nan 8.310 nan 0.000 0.523 129 V N -1.526 118.363 119.914 -0.042 0.000 3.078 129 V HA 0.677 4.797 4.120 0.000 0.000 0.311 129 V C -0.583 175.462 176.094 -0.082 0.000 1.138 129 V CA -1.550 60.702 62.300 -0.082 0.000 1.007 129 V CB 1.806 33.539 31.823 -0.150 0.000 1.045 129 V HN 0.282 nan 8.190 nan 0.000 0.432 130 R N 1.861 122.295 120.500 -0.110 0.000 2.540 130 R HA 0.681 5.021 4.340 0.000 0.000 0.287 130 R C -2.688 173.493 176.300 -0.199 0.000 0.980 130 R CA -1.684 54.339 56.100 -0.129 0.000 0.966 130 R CB 1.871 32.093 30.300 -0.130 0.000 1.106 130 R HN 0.624 nan 8.270 nan 0.000 0.480 131 P HA 0.076 nan 4.420 nan 0.000 0.274 131 P C -1.016 176.113 177.300 -0.285 0.000 1.256 131 P CA -0.125 62.877 63.100 -0.162 0.000 0.795 131 P CB 0.364 32.033 31.700 -0.053 0.000 1.038 132 F N 0.046 119.920 119.950 -0.126 0.000 2.472 132 F HA 0.267 4.794 4.527 0.000 0.000 0.364 132 F C 1.778 177.531 175.800 -0.079 0.000 1.090 132 F CA 0.331 58.238 58.000 -0.155 0.000 1.188 132 F CB 0.113 38.990 39.000 -0.204 0.000 1.105 132 F HN 0.294 nan 8.300 nan 0.000 0.536 133 G N 3.565 112.410 108.800 0.075 0.000 3.452 133 G HA2 0.394 4.354 3.960 0.000 0.000 0.258 133 G HA3 0.394 4.354 3.960 0.000 0.000 0.258 133 G C -0.542 174.411 174.900 0.088 0.000 1.305 133 G CA 0.179 45.320 45.100 0.068 0.000 1.514 133 G HN 0.579 nan 8.290 nan 0.000 0.593 134 V N -4.416 115.563 119.914 0.108 0.000 3.178 134 V HA 0.830 4.950 4.120 0.000 0.000 0.302 134 V C -0.640 175.516 176.094 0.104 0.000 1.262 134 V CA -1.061 61.298 62.300 0.098 0.000 1.030 134 V CB 1.738 33.589 31.823 0.046 0.000 1.074 134 V HN -0.017 nan 8.190 nan 0.000 0.438 135 S N 0.769 116.547 115.700 0.130 0.000 2.503 135 S HA 0.862 5.332 4.470 0.000 0.000 0.301 135 S C -0.378 174.329 174.600 0.178 0.000 1.087 135 S CA -0.460 57.818 58.200 0.130 0.000 1.042 135 S CB 1.873 65.141 63.200 0.113 0.000 1.043 135 S HN 1.025 nan 8.310 nan 0.000 0.489 136 T N 2.684 117.353 114.554 0.193 0.000 2.841 136 T HA 0.525 4.875 4.350 0.000 0.000 0.285 136 T C -0.586 174.291 174.700 0.294 0.000 0.991 136 T CA -0.365 61.903 62.100 0.279 0.000 0.966 136 T CB 0.627 69.667 68.868 0.286 0.000 0.962 136 T HN 0.426 nan 8.240 nan 0.000 0.438 137 I N 5.038 125.752 120.570 0.239 0.000 2.339 137 I HA 0.635 4.805 4.170 0.000 0.000 0.290 137 I C -0.676 175.613 176.117 0.288 0.000 0.994 137 I CA -0.814 60.589 61.300 0.171 0.000 1.191 137 I CB 0.698 38.790 38.000 0.154 0.000 1.343 137 I HN 0.645 nan 8.210 nan 0.000 0.458 138 F N 3.884 123.983 119.950 0.249 0.000 2.686 138 F HA 0.983 5.510 4.527 0.000 0.000 0.311 138 F C -0.241 175.803 175.800 0.406 0.000 1.128 138 F CA -0.709 57.373 58.000 0.136 0.000 0.946 138 F CB 1.507 40.540 39.000 0.055 0.000 1.336 138 F HN 0.564 nan 8.300 nan 0.000 0.457 139 G N -0.716 108.402 108.800 0.530 0.000 2.340 139 G HA2 0.689 4.649 3.960 0.000 0.000 0.299 139 G HA3 0.689 4.649 3.960 0.000 0.000 0.299 139 G C -1.078 174.062 174.900 0.400 0.000 1.291 139 G CA -0.075 45.335 45.100 0.516 0.000 0.841 139 G HN 1.977 nan 8.290 nan 0.000 0.500 140 G N -2.354 106.637 108.800 0.319 0.000 2.325 140 G HA2 0.607 4.567 3.960 0.000 0.000 0.295 140 G HA3 0.607 4.567 3.960 0.000 0.000 0.295 140 G C -1.889 173.154 174.900 0.238 0.000 1.274 140 G CA 0.316 45.544 45.100 0.214 0.000 0.857 140 G HN 1.449 nan 8.290 nan 0.000 0.499 141 V N 1.603 121.650 119.914 0.222 0.000 2.581 141 V HA 0.738 4.858 4.120 0.000 0.000 0.303 141 V C -0.475 175.774 176.094 0.259 0.000 1.041 141 V CA -0.078 62.353 62.300 0.219 0.000 0.907 141 V CB 1.543 33.442 31.823 0.127 0.000 0.994 141 V HN 1.156 nan 8.190 nan 0.000 0.442 142 D N 1.981 122.528 120.400 0.245 0.000 2.798 142 D HA 0.228 4.868 4.640 0.000 0.000 0.308 142 D C 0.945 177.329 176.300 0.139 0.000 1.187 142 D CA -0.744 53.368 54.000 0.187 0.000 1.033 142 D CB 0.854 41.758 40.800 0.174 0.000 1.445 142 D HN 0.292 nan 8.370 nan 0.000 0.550 143 K N -0.580 119.881 120.400 0.101 0.000 2.163 143 K HA -0.257 4.063 4.320 0.000 0.000 0.210 143 K C -0.463 176.193 176.600 0.094 0.000 1.048 143 K CA 1.999 58.334 56.287 0.080 0.000 0.928 143 K CB -0.633 31.908 32.500 0.069 0.000 0.716 143 K HN 0.571 nan 8.250 nan 0.000 0.459 144 N N -0.630 118.156 118.700 0.144 0.000 2.750 144 N HA 0.361 5.101 4.740 0.000 0.000 0.253 144 N C -0.430 175.172 175.510 0.153 0.000 1.408 144 N CA -0.000 53.129 53.050 0.133 0.000 0.780 144 N CB 1.374 39.933 38.487 0.121 0.000 1.191 144 N HN 0.375 nan 8.380 nan 0.000 0.511 145 G N -0.139 108.714 108.800 0.088 0.000 2.660 145 G HA2 0.369 4.329 3.960 0.000 0.000 0.247 145 G HA3 0.369 4.329 3.960 0.000 0.000 0.247 145 G C -0.988 173.901 174.900 -0.018 0.000 1.328 145 G CA -0.532 44.558 45.100 -0.018 0.000 0.884 145 G HN 0.928 nan 8.290 nan 0.000 0.531 146 A N -0.219 122.502 122.820 -0.164 0.000 2.306 146 A HA 0.921 5.241 4.320 0.000 0.000 0.330 146 A C -0.376 177.019 177.584 -0.315 0.000 1.146 146 A CA -0.058 51.937 52.037 -0.071 0.000 0.827 146 A CB 1.184 20.156 19.000 -0.045 0.000 1.178 146 A HN 1.468 nan 8.150 nan 0.000 0.490 147 H N -0.522 118.603 119.070 0.092 0.000 2.865 147 H HA 0.594 5.150 4.556 0.000 0.000 0.362 147 H C -1.270 174.100 175.328 0.071 0.000 1.114 147 H CA -0.422 55.676 56.048 0.084 0.000 1.208 147 H CB 1.635 31.547 29.762 0.250 0.000 1.727 147 H HN 0.601 nan 8.280 nan 0.000 0.534 148 L N 2.950 124.176 121.223 0.004 0.000 2.365 148 L HA 0.593 4.933 4.340 0.000 0.000 0.273 148 L C -1.750 174.974 176.870 -0.243 0.000 1.000 148 L CA -0.404 54.421 54.840 -0.025 0.000 0.819 148 L CB 0.822 42.857 42.059 -0.039 0.000 1.284 148 L HN 0.631 nan 8.230 nan 0.000 0.418 149 Y N 4.159 124.294 120.300 -0.275 0.000 2.581 149 Y HA 0.706 5.256 4.550 0.000 0.000 0.345 149 Y C -0.499 175.061 175.900 -0.566 0.000 1.036 149 Y CA -0.666 57.159 58.100 -0.458 0.000 1.042 149 Y CB 2.352 40.202 38.460 -1.016 0.000 1.289 149 Y HN 0.589 nan 8.280 nan 0.000 0.471 150 M N 3.378 122.887 119.600 -0.151 0.000 2.324 150 M HA 0.559 5.039 4.480 0.000 0.000 0.288 150 M C -2.438 173.959 176.300 0.161 0.000 1.097 150 M CA -0.930 54.296 55.300 -0.123 0.000 0.928 150 M CB 1.578 33.901 32.600 -0.461 0.000 1.648 150 M HN 0.617 nan 8.290 nan 0.000 0.460 151 L N 4.575 125.937 121.223 0.232 0.000 2.333 151 L HA 0.627 4.967 4.340 0.000 0.000 0.280 151 L C -0.890 176.077 176.870 0.160 0.000 1.004 151 L CA 0.068 55.057 54.840 0.249 0.000 0.820 151 L CB 1.525 43.734 42.059 0.251 0.000 1.247 151 L HN 0.624 nan 8.230 nan 0.000 0.416 152 E N 5.166 125.453 120.200 0.145 0.000 2.250 152 E HA 0.386 4.736 4.350 0.000 0.000 0.269 152 E C -2.052 174.605 176.600 0.095 0.000 1.018 152 E CA -2.350 54.119 56.400 0.115 0.000 0.873 152 E CB 0.847 30.617 29.700 0.117 0.000 1.134 152 E HN 0.395 nan 8.360 nan 0.000 0.403 153 P HA -0.165 nan 4.420 nan 0.000 0.218 153 P C 1.132 178.481 177.300 0.080 0.000 1.146 153 P CA 1.545 64.707 63.100 0.103 0.000 0.813 153 P CB 0.213 31.969 31.700 0.094 0.000 0.778 154 S N -1.886 113.850 115.700 0.060 0.000 2.603 154 S HA 0.129 4.599 4.470 0.000 0.000 0.229 154 S C 1.723 176.342 174.600 0.032 0.000 0.972 154 S CA 0.719 58.939 58.200 0.033 0.000 0.935 154 S CB -1.344 61.873 63.200 0.029 0.000 0.769 154 S HN 0.292 nan 8.310 nan 0.000 0.536 155 G N 0.487 109.320 108.800 0.055 0.000 2.176 155 G HA2 -0.277 3.683 3.960 0.000 0.000 0.253 155 G HA3 -0.277 3.683 3.960 0.000 0.000 0.253 155 G C 0.153 175.091 174.900 0.064 0.000 0.979 155 G CA 0.313 45.449 45.100 0.061 0.000 0.641 155 G HN 0.958 nan 8.290 nan 0.000 0.530 156 S N 0.112 115.819 115.700 0.013 0.000 2.580 156 S HA 0.741 5.211 4.470 0.000 0.000 0.274 156 S C -0.189 174.381 174.600 -0.051 0.000 1.329 156 S CA 0.457 58.581 58.200 -0.128 0.000 1.036 156 S CB 0.595 63.742 63.200 -0.089 0.000 0.919 156 S HN 1.679 nan 8.310 nan 0.000 0.515 157 Y N 0.535 120.604 120.300 -0.385 0.000 2.641 157 Y HA 0.763 5.313 4.550 0.000 0.000 0.333 157 Y C -1.897 173.751 175.900 -0.420 0.000 1.174 157 Y CA -1.744 56.245 58.100 -0.185 0.000 1.057 157 Y CB 0.252 38.731 38.460 0.032 0.000 1.322 157 Y HN 0.696 nan 8.280 nan 0.000 0.457 158 W N 0.318 122.004 121.300 0.644 0.000 3.025 158 W HA 0.698 5.358 4.660 0.000 0.000 0.343 158 W C -0.149 176.644 176.519 0.457 0.000 1.246 158 W CA -1.332 56.289 57.345 0.461 0.000 1.178 158 W CB 1.844 31.384 29.460 0.134 0.000 1.463 158 W HN 0.924 nan 8.180 nan 0.000 0.578 159 G N 0.488 109.470 108.800 0.302 0.000 2.415 159 G HA2 0.530 4.490 3.960 0.000 0.000 0.269 159 G HA3 0.530 4.490 3.960 0.000 0.000 0.269 159 G C -1.944 172.939 174.900 -0.029 0.000 1.209 159 G CA 0.028 45.004 45.100 -0.206 0.000 0.835 159 G HN 0.313 nan 8.290 nan 0.000 0.534 160 Y N -0.330 119.849 120.300 -0.201 0.000 2.576 160 Y HA 0.396 4.946 4.550 0.000 0.000 0.346 160 Y C 1.245 177.081 175.900 -0.106 0.000 1.018 160 Y CA -1.131 56.910 58.100 -0.099 0.000 1.050 160 Y CB 2.683 41.113 38.460 -0.051 0.000 1.280 160 Y HN 0.520 nan 8.280 nan 0.000 0.474 161 K N 0.884 121.316 120.400 0.053 0.000 2.166 161 K HA 0.324 4.644 4.320 0.000 0.000 0.201 161 K C 0.441 177.060 176.600 0.032 0.000 1.052 161 K CA 0.793 57.082 56.287 0.004 0.000 0.969 161 K CB 0.413 32.899 32.500 -0.023 0.000 0.761 161 K HN 0.776 nan 8.250 nan 0.000 0.459 162 G N -0.208 108.652 108.800 0.100 0.000 2.718 162 G HA2 0.669 4.629 3.960 0.000 0.000 0.295 162 G HA3 0.669 4.629 3.960 0.000 0.000 0.295 162 G C -1.915 173.077 174.900 0.153 0.000 1.421 162 G CA -0.466 44.679 45.100 0.075 0.000 0.902 162 G HN 0.150 nan 8.290 nan 0.000 0.501 163 A N -0.569 122.278 122.820 0.045 0.000 2.594 163 A HA 1.078 5.399 4.320 0.000 0.000 0.295 163 A C -0.507 177.064 177.584 -0.022 0.000 1.071 163 A CA 0.011 52.028 52.037 -0.033 0.000 0.685 163 A CB 1.663 20.462 19.000 -0.336 0.000 1.285 163 A HN 2.511 nan 8.150 nan 0.000 0.405 164 A N 0.037 122.850 122.820 -0.012 0.000 2.612 164 A HA 0.972 5.293 4.320 0.000 0.000 0.293 164 A C -0.545 177.053 177.584 0.023 0.000 1.075 164 A CA 0.109 52.155 52.037 0.016 0.000 0.680 164 A CB 1.472 20.490 19.000 0.031 0.000 1.279 164 A HN 2.230 nan 8.150 nan 0.000 0.411 165 T N -0.797 113.778 114.554 0.036 0.000 2.830 165 T HA 0.774 5.124 4.350 0.000 0.000 0.322 165 T C -0.100 174.631 174.700 0.051 0.000 1.501 165 T CA 1.044 63.173 62.100 0.048 0.000 1.036 165 T CB 1.131 70.033 68.868 0.057 0.000 1.379 165 T HN 2.929 nan 8.240 nan 0.000 0.493 166 G N 2.430 111.262 108.800 0.053 0.000 2.409 166 G HA2 -0.006 3.955 3.960 0.000 0.000 0.421 166 G HA3 -0.006 3.955 3.960 0.000 0.000 0.421 166 G C 0.261 175.182 174.900 0.035 0.000 1.259 166 G CA 0.447 45.577 45.100 0.050 0.000 1.011 166 G HN 0.962 nan 8.290 nan 0.000 0.497 167 K N -0.318 120.099 120.400 0.027 0.000 2.015 167 K HA -0.019 4.301 4.320 0.000 0.000 0.216 167 K C 2.329 178.930 176.600 0.002 0.000 1.052 167 K CA 2.777 59.072 56.287 0.012 0.000 0.937 167 K CB -0.791 31.711 32.500 0.003 0.000 0.719 167 K HN 1.088 nan 8.250 nan 0.000 0.446 168 G N 0.133 108.932 108.800 -0.002 0.000 3.440 168 G HA2 -0.060 3.900 3.960 0.000 0.000 0.263 168 G HA3 -0.060 3.900 3.960 0.000 0.000 0.263 168 G C 0.876 175.780 174.900 0.007 0.000 1.236 168 G CA -0.113 44.982 45.100 -0.009 0.000 0.927 168 G HN 0.309 nan 8.290 nan 0.000 0.530 169 R N 0.060 120.571 120.500 0.018 0.000 2.117 169 R HA -0.207 4.133 4.340 0.000 0.000 0.243 169 R C 1.885 178.203 176.300 0.029 0.000 1.143 169 R CA 1.956 58.073 56.100 0.029 0.000 0.968 169 R CB -0.117 30.206 30.300 0.038 0.000 0.863 169 R HN 0.376 nan 8.270 nan 0.000 0.444 170 Q N 0.545 120.358 119.800 0.022 0.000 2.083 170 Q HA 0.016 4.356 4.340 0.000 0.000 0.198 170 Q C 2.271 178.282 176.000 0.017 0.000 0.969 170 Q CA 1.943 57.759 55.803 0.021 0.000 0.838 170 Q CB -0.015 28.732 28.738 0.015 0.000 0.900 170 Q HN 0.306 nan 8.270 nan 0.000 0.436 171 S N 1.334 117.041 115.700 0.011 0.000 2.353 171 S HA -0.223 4.247 4.470 0.000 0.000 0.222 171 S C 2.087 176.699 174.600 0.020 0.000 1.035 171 S CA 1.091 59.297 58.200 0.010 0.000 1.025 171 S CB -0.797 62.404 63.200 0.002 0.000 0.902 171 S HN 0.522 nan 8.310 nan 0.000 0.440 172 A N 2.437 125.271 122.820 0.023 0.000 1.842 172 A HA -0.239 4.081 4.320 0.000 0.000 0.217 172 A C 2.052 179.656 177.584 0.034 0.000 1.206 172 A CA 2.007 54.063 52.037 0.031 0.000 0.630 172 A CB -0.867 18.152 19.000 0.031 0.000 0.839 172 A HN 0.480 nan 8.150 nan 0.000 0.447 173 K N -0.497 119.926 120.400 0.038 0.000 2.107 173 K HA -0.256 4.064 4.320 0.000 0.000 0.211 173 K C 2.282 178.902 176.600 0.033 0.000 1.049 173 K CA 1.474 57.787 56.287 0.044 0.000 0.927 173 K CB -0.477 32.053 32.500 0.050 0.000 0.714 173 K HN 0.520 nan 8.250 nan 0.000 0.452 174 A N 1.791 124.626 122.820 0.026 0.000 1.835 174 A HA -0.211 4.109 4.320 0.000 0.000 0.215 174 A C 2.022 179.618 177.584 0.021 0.000 1.199 174 A CA 1.552 53.600 52.037 0.020 0.000 0.615 174 A CB -0.444 18.565 19.000 0.015 0.000 0.838 174 A HN 0.192 nan 8.150 nan 0.000 0.444 175 E N -0.121 120.094 120.200 0.025 0.000 2.147 175 E HA -0.189 4.161 4.350 0.000 0.000 0.199 175 E C 2.021 178.638 176.600 0.028 0.000 1.005 175 E CA 0.912 57.330 56.400 0.029 0.000 0.810 175 E CB -0.410 29.313 29.700 0.037 0.000 0.736 175 E HN 0.461 nan 8.360 nan 0.000 0.460 176 L N 0.851 122.091 121.223 0.029 0.000 2.027 176 L HA -0.125 4.215 4.340 0.000 0.000 0.206 176 L C 2.229 179.111 176.870 0.020 0.000 1.074 176 L CA 1.457 56.313 54.840 0.027 0.000 0.745 176 L CB -1.157 40.923 42.059 0.036 0.000 0.898 176 L HN 0.184 nan 8.230 nan 0.000 0.433 177 E N -0.132 120.079 120.200 0.019 0.000 2.118 177 E HA -0.241 4.109 4.350 0.000 0.000 0.195 177 E C 2.136 178.740 176.600 0.005 0.000 0.992 177 E CA 1.161 57.567 56.400 0.009 0.000 0.804 177 E CB 0.044 29.748 29.700 0.007 0.000 0.741 177 E HN 0.451 nan 8.360 nan 0.000 0.458 178 K N 0.639 121.046 120.400 0.010 0.000 1.978 178 K HA -0.145 4.175 4.320 0.000 0.000 0.214 178 K C 2.245 178.851 176.600 0.009 0.000 1.049 178 K CA 1.180 57.473 56.287 0.010 0.000 0.939 178 K CB -0.294 32.215 32.500 0.015 0.000 0.721 178 K HN 0.074 nan 8.250 nan 0.000 0.441 179 L N 1.270 122.501 121.223 0.013 0.000 2.089 179 L HA -0.189 4.151 4.340 0.000 0.000 0.213 179 L C 1.371 178.241 176.870 0.001 0.000 1.079 179 L CA 0.705 55.551 54.840 0.010 0.000 0.758 179 L CB -0.681 41.385 42.059 0.011 0.000 0.891 179 L HN -0.005 nan 8.230 nan 0.000 0.433 185 S N 0.059 115.749 115.700 -0.017 0.000 2.648 185 S HA 0.840 5.310 4.470 0.000 0.000 0.305 185 S C 0.848 175.463 174.600 0.025 0.000 1.094 185 S CA -0.027 58.173 58.200 0.001 0.000 0.983 185 S CB 1.552 64.752 63.200 0.001 0.000 1.101 185 S HN 1.359 nan 8.310 nan 0.000 0.514 186 A N 1.981 124.845 122.820 0.074 0.000 1.859 186 A HA -0.113 4.207 4.320 0.000 0.000 0.217 186 A C 2.262 179.967 177.584 0.202 0.000 1.198 186 A CA 1.983 54.138 52.037 0.197 0.000 0.629 186 A CB -1.183 17.965 19.000 0.247 0.000 0.830 186 A HN 0.841 nan 8.150 nan 0.000 0.446 187 R N -0.328 120.277 120.500 0.174 0.000 2.112 187 R HA -0.134 4.206 4.340 0.000 0.000 0.242 187 R C 2.250 178.490 176.300 -0.101 0.000 1.137 187 R CA 1.826 57.949 56.100 0.039 0.000 0.944 187 R CB -0.462 29.857 30.300 0.031 0.000 0.857 187 R HN 0.622 nan 8.270 nan 0.000 0.435 188 E N -0.271 119.877 120.200 -0.086 0.000 2.023 188 E HA -0.168 4.182 4.350 0.000 0.000 0.196 188 E C 1.951 178.453 176.600 -0.165 0.000 1.003 188 E CA 1.585 57.896 56.400 -0.148 0.000 0.809 188 E CB -0.521 29.123 29.700 -0.093 0.000 0.755 188 E HN 0.372 nan 8.360 nan 0.000 0.449 189 A N 1.074 123.836 122.820 -0.097 0.000 1.958 189 A HA -0.199 4.121 4.320 0.000 0.000 0.221 189 A C 2.618 180.123 177.584 -0.131 0.000 1.178 189 A CA 1.841 53.824 52.037 -0.090 0.000 0.642 189 A CB -0.793 18.174 19.000 -0.055 0.000 0.816 189 A HN 0.153 nan 8.150 nan 0.000 0.453 190 V N 0.199 120.002 119.914 -0.186 0.000 2.287 190 V HA -0.332 3.788 4.120 0.000 0.000 0.248 190 V C 2.444 178.401 176.094 -0.229 0.000 1.053 190 V CA 2.549 64.686 62.300 -0.271 0.000 1.027 190 V CB -0.789 30.758 31.823 -0.460 0.000 0.646 190 V HN 0.661 nan 8.190 nan 0.000 0.447 191 K N -0.281 119.947 120.400 -0.286 0.000 2.031 191 K HA -0.178 4.142 4.320 0.000 0.000 0.205 191 K C 2.270 178.784 176.600 -0.144 0.000 1.049 191 K CA 1.188 57.283 56.287 -0.321 0.000 0.939 191 K CB -0.330 31.673 32.500 -0.828 0.000 0.717 191 K HN 0.241 nan 8.250 nan 0.000 0.438 192 Q N 1.190 120.890 119.800 -0.167 0.000 2.133 192 Q HA -0.177 4.163 4.340 0.000 0.000 0.208 192 Q C 2.036 178.064 176.000 0.047 0.000 0.991 192 Q CA 2.238 58.043 55.803 0.002 0.000 0.867 192 Q CB -0.443 28.274 28.738 -0.035 0.000 0.911 192 Q HN 0.404 nan 8.270 nan 0.000 0.417 193 A N -0.288 122.529 122.820 -0.006 0.000 1.930 193 A HA -0.009 4.311 4.320 0.000 0.000 0.217 193 A C 2.234 179.864 177.584 0.077 0.000 1.175 193 A CA 1.649 53.696 52.037 0.017 0.000 0.627 193 A CB -1.015 17.966 19.000 -0.032 0.000 0.815 193 A HN 0.462 nan 8.150 nan 0.000 0.443 194 A N -0.158 122.708 122.820 0.076 0.000 1.978 194 A HA -0.184 4.136 4.320 0.000 0.000 0.220 194 A C 2.091 179.833 177.584 0.264 0.000 1.170 194 A CA 2.068 54.201 52.037 0.161 0.000 0.636 194 A CB -0.395 18.656 19.000 0.086 0.000 0.810 194 A HN 0.601 nan 8.150 nan 0.000 0.448 195 K N -0.113 120.418 120.400 0.218 0.000 1.980 195 K HA -0.014 4.306 4.320 0.000 0.000 0.208 195 K C 1.782 178.509 176.600 0.212 0.000 1.043 195 K CA 1.383 57.798 56.287 0.214 0.000 0.938 195 K CB -0.364 32.265 32.500 0.216 0.000 0.724 195 K HN 0.414 nan 8.250 nan 0.000 0.438 196 I N 1.605 122.265 120.570 0.149 0.000 2.381 196 I HA -0.318 3.852 4.170 0.000 0.000 0.255 196 I C 2.190 178.371 176.117 0.107 0.000 1.140 196 I CA 1.235 62.599 61.300 0.108 0.000 1.404 196 I CB -0.364 37.680 38.000 0.073 0.000 1.075 196 I HN 0.313 nan 8.210 nan 0.000 0.433 197 I N -0.843 119.815 120.570 0.147 0.000 2.480 197 I HA -0.236 3.934 4.170 0.000 0.000 0.251 197 I C 2.486 178.627 176.117 0.041 0.000 1.124 197 I CA 1.187 62.544 61.300 0.095 0.000 1.444 197 I CB -0.394 37.687 38.000 0.136 0.000 1.098 197 I HN 0.113 nan 8.210 nan 0.000 0.428 198 Y N 1.267 121.614 120.300 0.079 0.000 2.165 198 Y HA -0.166 4.384 4.550 0.000 0.000 0.286 198 Y C 1.434 177.355 175.900 0.035 0.000 1.155 198 Y CA 0.902 59.057 58.100 0.092 0.000 1.164 198 Y CB -0.451 38.098 38.460 0.147 0.000 0.978 198 Y HN 0.014 nan 8.280 nan 0.000 0.513 202 H N 0.760 119.678 119.070 -0.252 0.000 2.529 202 H HA 0.147 4.704 4.556 0.000 0.000 0.277 202 H C 1.606 176.772 175.328 -0.269 0.000 0.999 202 H CA 1.879 57.682 56.048 -0.408 0.000 1.256 202 H CB 0.218 29.460 29.762 -0.867 0.000 1.402 202 H HN 0.388 nan 8.280 nan 0.000 0.566 203 E N 0.791 120.822 120.200 -0.281 0.000 2.097 203 E HA -0.157 4.193 4.350 0.000 0.000 0.196 203 E C 0.982 177.432 176.600 -0.251 0.000 1.000 203 E CA 1.580 57.825 56.400 -0.259 0.000 0.804 203 E CB -0.404 29.224 29.700 -0.120 0.000 0.740 203 E HN 0.657 nan 8.360 nan 0.000 0.454 204 D N -0.893 119.395 120.400 -0.187 0.000 2.379 204 D HA -0.025 4.615 4.640 0.000 0.000 0.243 204 D C 0.323 176.526 176.300 -0.161 0.000 1.088 204 D CA 0.495 54.415 54.000 -0.133 0.000 0.925 204 D CB -0.189 40.563 40.800 -0.080 0.000 0.888 204 D HN 0.196 nan 8.370 nan 0.000 0.529 205 N N -0.364 118.160 118.700 -0.294 0.000 2.073 205 N HA -0.041 4.699 4.740 0.000 0.000 0.227 205 N C -0.794 174.436 175.510 -0.467 0.000 1.367 205 N CA -0.256 52.627 53.050 -0.279 0.000 0.775 205 N CB 0.482 38.873 38.487 -0.159 0.000 1.234 205 N HN -0.010 nan 8.380 nan 0.000 0.512 206 K N 1.219 121.293 120.400 -0.545 0.000 2.166 206 K HA -0.043 4.277 4.320 0.000 0.000 0.258 206 K C -0.966 175.537 176.600 -0.162 0.000 1.207 206 K CA 0.464 56.482 56.287 -0.449 0.000 1.227 206 K CB 0.020 32.360 32.500 -0.267 0.000 0.872 206 K HN 0.005 nan 8.250 nan 0.000 0.426 207 D N 3.413 123.926 120.400 0.188 0.000 2.228 207 D HA 0.505 5.145 4.640 0.000 0.000 0.247 207 D C -0.597 175.843 176.300 0.233 0.000 0.995 207 D CA -0.753 53.380 54.000 0.222 0.000 0.903 207 D CB 0.828 41.694 40.800 0.111 0.000 1.205 207 D HN 0.477 nan 8.370 nan 0.000 0.459 208 F N -0.606 119.253 119.950 -0.151 0.000 2.790 208 F HA 0.695 5.222 4.527 0.000 0.000 0.337 208 F C -0.976 174.719 175.800 -0.175 0.000 1.163 208 F CA -0.989 56.877 58.000 -0.223 0.000 0.997 208 F CB 1.510 40.209 39.000 -0.502 0.000 1.437 208 F HN 0.212 nan 8.300 nan 0.000 0.512 209 E N 1.539 121.525 120.200 -0.356 0.000 2.278 209 E HA 0.414 4.764 4.350 0.000 0.000 0.272 209 E C -2.147 174.322 176.600 -0.218 0.000 0.890 209 E CA -1.008 55.159 56.400 -0.387 0.000 0.770 209 E CB 2.536 32.147 29.700 -0.147 0.000 1.212 209 E HN 0.753 nan 8.360 nan 0.000 0.415 210 L N 3.277 124.356 121.223 -0.241 0.000 2.395 210 L HA 0.460 4.800 4.340 0.000 0.000 0.269 210 L C -0.768 176.109 176.870 0.012 0.000 1.133 210 L CA 0.281 55.117 54.840 -0.007 0.000 0.812 210 L CB 1.246 43.359 42.059 0.090 0.000 1.125 210 L HN 0.670 nan 8.230 nan 0.000 0.452 211 E N 4.529 124.751 120.200 0.036 0.000 2.260 211 E HA 0.551 4.901 4.350 0.000 0.000 0.266 211 E C -1.622 174.964 176.600 -0.023 0.000 0.887 211 E CA -0.442 55.968 56.400 0.016 0.000 0.777 211 E CB 1.350 31.069 29.700 0.032 0.000 1.205 211 E HN 0.640 nan 8.360 nan 0.000 0.414 212 I N 2.185 122.711 120.570 -0.074 0.000 2.730 212 I HA 0.484 4.654 4.170 0.000 0.000 0.298 212 I C -0.401 175.578 176.117 -0.230 0.000 1.089 212 I CA -0.792 60.434 61.300 -0.123 0.000 1.041 212 I CB 2.195 40.108 38.000 -0.145 0.000 1.235 212 I HN 0.508 nan 8.210 nan 0.000 0.423 213 S N 3.163 118.753 115.700 -0.184 0.000 2.607 213 S HA 0.823 5.293 4.470 0.000 0.000 0.273 213 S C -1.857 172.808 174.600 0.109 0.000 1.148 213 S CA -0.678 57.401 58.200 -0.203 0.000 0.833 213 S CB 2.646 65.567 63.200 -0.464 0.000 1.130 213 S HN 0.794 nan 8.310 nan 0.000 0.470 214 W N -0.701 120.486 121.300 -0.188 0.000 3.074 214 W HA 0.776 5.436 4.660 0.000 0.000 0.332 214 W C -2.003 174.487 176.519 -0.048 0.000 1.253 214 W CA -2.194 55.102 57.345 -0.081 0.000 1.180 214 W CB 0.653 30.056 29.460 -0.094 0.000 1.445 214 W HN 1.070 nan 8.180 nan 0.000 0.573 215 C N 3.061 122.425 119.300 0.106 0.000 2.571 215 C HA 0.717 5.177 4.460 0.000 0.000 0.343 215 C C -0.903 174.027 174.990 -0.099 0.000 1.082 215 C CA -0.011 59.000 59.018 -0.012 0.000 1.339 215 C CB 0.075 27.937 27.740 0.203 0.000 1.893 215 C HN 0.702 nan 8.230 nan 0.000 0.445 216 S N 4.408 119.938 115.700 -0.284 0.000 2.594 216 S HA 0.442 4.912 4.470 0.000 0.000 0.296 216 S C 0.527 175.009 174.600 -0.196 0.000 1.124 216 S CA -0.614 57.443 58.200 -0.238 0.000 1.011 216 S CB 1.265 64.246 63.200 -0.365 0.000 1.016 216 S HN 0.898 nan 8.310 nan 0.000 0.485 217 L N 5.263 126.424 121.223 -0.103 0.000 2.081 217 L HA 0.006 4.346 4.340 0.000 0.000 0.212 217 L C 1.817 178.631 176.870 -0.094 0.000 1.080 217 L CA 2.676 57.472 54.840 -0.073 0.000 0.754 217 L CB -0.684 41.353 42.059 -0.037 0.000 0.893 217 L HN 0.822 nan 8.230 nan 0.000 0.433 218 S N -1.890 113.742 115.700 -0.113 0.000 2.582 218 S HA 0.455 4.925 4.470 0.000 0.000 0.249 218 S C 1.040 175.547 174.600 -0.155 0.000 1.072 218 S CA -0.102 58.036 58.200 -0.104 0.000 1.115 218 S CB -0.139 63.021 63.200 -0.067 0.000 0.790 218 S HN 0.416 nan 8.310 nan 0.000 0.459 219 G N 0.645 109.404 108.800 -0.069 0.000 3.443 219 G HA2 0.364 4.324 3.960 0.000 0.000 0.252 219 G HA3 0.364 4.324 3.960 0.000 0.000 0.252 219 G C 0.027 174.952 174.900 0.041 0.000 1.015 219 G CA -0.333 44.763 45.100 -0.006 0.000 0.891 219 G HN 0.474 nan 8.290 nan 0.000 0.510 220 L N 1.117 122.344 121.223 0.007 0.000 2.343 220 L HA 0.422 4.762 4.340 0.000 0.000 0.275 220 L C 0.049 176.967 176.870 0.079 0.000 1.056 220 L CA -1.228 53.652 54.840 0.067 0.000 0.804 220 L CB 1.465 43.549 42.059 0.042 0.000 1.203 220 L HN 0.125 nan 8.230 nan 0.000 0.440 221 H N 3.832 122.945 119.070 0.072 0.000 2.742 221 H HA 0.327 4.883 4.556 0.000 0.000 0.302 221 H C -1.241 174.193 175.328 0.176 0.000 1.069 221 H CA -0.023 56.093 56.048 0.114 0.000 1.446 221 H CB 0.694 30.518 29.762 0.103 0.000 1.462 221 H HN 0.574 nan 8.280 nan 0.000 0.499 222 K N 4.188 124.469 120.400 -0.198 0.000 2.443 222 K HA 0.293 4.613 4.320 0.000 0.000 0.251 222 K C -1.051 175.653 176.600 0.174 0.000 0.972 222 K CA -0.877 55.463 56.287 0.088 0.000 0.833 222 K CB 1.790 34.371 32.500 0.135 0.000 1.317 222 K HN 0.174 nan 8.250 nan 0.000 0.441 223 F N 0.936 120.912 119.950 0.044 0.000 2.384 223 F HA 0.200 4.727 4.527 0.000 0.000 0.338 223 F C 0.325 176.164 175.800 0.065 0.000 1.103 223 F CA -0.903 57.130 58.000 0.054 0.000 1.157 223 F CB 1.190 40.223 39.000 0.055 0.000 1.167 223 F HN 0.042 nan 8.300 nan 0.000 0.529 224 V N 4.449 124.390 119.914 0.045 0.000 2.372 224 V HA 0.267 4.387 4.120 0.000 0.000 0.261 224 V C -0.142 175.959 176.094 0.011 0.000 1.055 224 V CA -0.526 61.715 62.300 -0.098 0.000 0.930 224 V CB -0.016 31.597 31.823 -0.350 0.000 1.031 224 V HN 0.652 nan 8.190 nan 0.000 0.479 225 K N 2.863 123.291 120.400 0.047 0.000 2.352 225 K HA 0.831 5.151 4.320 0.000 0.000 0.240 225 K C 0.958 177.568 176.600 0.017 0.000 1.017 225 K CA -0.147 56.170 56.287 0.050 0.000 0.851 225 K CB 1.750 34.297 32.500 0.079 0.000 1.261 225 K HN 0.700 nan 8.250 nan 0.000 0.451 226 G N 1.427 110.235 108.800 0.012 0.000 2.651 226 G HA2 -0.404 3.556 3.960 0.000 0.000 0.315 226 G HA3 -0.404 3.556 3.960 0.000 0.000 0.315 226 G C 0.555 175.448 174.900 -0.012 0.000 1.258 226 G CA 0.954 46.056 45.100 0.003 0.000 1.002 226 G HN 0.735 nan 8.290 nan 0.000 0.551 227 D N -0.166 120.229 120.400 -0.008 0.000 2.137 227 D HA -0.091 4.549 4.640 0.000 0.000 0.189 227 D C 2.521 178.798 176.300 -0.038 0.000 0.998 227 D CA 1.724 55.714 54.000 -0.017 0.000 0.839 227 D CB -0.489 40.307 40.800 -0.007 0.000 0.962 227 D HN 0.392 nan 8.370 nan 0.000 0.446 228 L N 0.231 121.425 121.223 -0.049 0.000 2.189 228 L HA -0.131 4.209 4.340 0.000 0.000 0.214 228 L C 2.007 178.796 176.870 -0.136 0.000 1.097 228 L CA 1.263 56.040 54.840 -0.104 0.000 0.764 228 L CB -0.557 41.419 42.059 -0.137 0.000 0.900 228 L HN 0.082 nan 8.230 nan 0.000 0.436 229 L N -0.879 120.284 121.223 -0.100 0.000 2.007 229 L HA -0.166 4.174 4.340 0.000 0.000 0.205 229 L C 2.554 179.385 176.870 -0.065 0.000 1.073 229 L CA 1.951 56.736 54.840 -0.091 0.000 0.744 229 L CB -0.930 41.099 42.059 -0.052 0.000 0.898 229 L HN 0.370 nan 8.230 nan 0.000 0.435 230 Q N 0.192 119.965 119.800 -0.045 0.000 2.112 230 Q HA -0.306 4.035 4.340 0.000 0.000 0.206 230 Q C 2.166 178.143 176.000 -0.037 0.000 0.987 230 Q CA 2.318 58.100 55.803 -0.035 0.000 0.858 230 Q CB -0.405 28.318 28.738 -0.026 0.000 0.905 230 Q HN 0.708 nan 8.270 nan 0.000 0.420 231 E N -1.146 119.028 120.200 -0.044 0.000 2.118 231 E HA -0.201 4.149 4.350 0.000 0.000 0.195 231 E C 1.482 178.065 176.600 -0.029 0.000 0.992 231 E CA 1.265 57.643 56.400 -0.037 0.000 0.804 231 E CB -0.279 29.390 29.700 -0.053 0.000 0.741 231 E HN 0.423 nan 8.360 nan 0.000 0.458 232 A N 0.570 123.352 122.820 -0.063 0.000 2.123 232 A HA 0.095 4.415 4.320 0.000 0.000 0.214 232 A C 2.038 179.613 177.584 -0.016 0.000 1.152 232 A CA 0.313 52.320 52.037 -0.051 0.000 0.728 232 A CB -0.199 18.726 19.000 -0.124 0.000 0.814 232 A HN 0.343 nan 8.150 nan 0.000 0.464 233 I N -0.352 120.189 120.570 -0.048 0.000 2.500 233 I HA -0.121 4.050 4.170 0.000 0.000 0.252 233 I C 1.399 177.418 176.117 -0.164 0.000 1.142 233 I CA 0.892 62.129 61.300 -0.105 0.000 1.451 233 I CB -0.386 37.587 38.000 -0.045 0.000 1.093 233 I HN 0.236 nan 8.210 nan 0.000 0.430 234 D N 1.107 121.464 120.400 -0.070 0.000 2.091 234 D HA -0.188 4.452 4.640 0.000 0.000 0.199 234 D C 1.951 178.215 176.300 -0.059 0.000 0.980 234 D CA 1.152 55.115 54.000 -0.062 0.000 0.831 234 D CB -0.449 40.341 40.800 -0.018 0.000 0.987 234 D HN 0.210 nan 8.370 nan 0.000 0.460 235 F N 1.791 121.656 119.950 -0.142 0.000 2.236 235 F HA -0.241 4.286 4.527 0.000 0.000 0.302 235 F C 2.041 177.742 175.800 -0.164 0.000 1.073 235 F CA 1.421 59.346 58.000 -0.126 0.000 1.336 235 F CB 0.087 39.024 39.000 -0.105 0.000 1.040 235 F HN -0.081 nan 8.300 nan 0.000 0.507 236 A N -0.315 122.400 122.820 -0.176 0.000 1.850 236 A HA -0.109 4.211 4.320 0.000 0.000 0.212 236 A C 2.068 179.385 177.584 -0.446 0.000 1.208 236 A CA 0.989 52.792 52.037 -0.390 0.000 0.609 236 A CB -0.771 17.772 19.000 -0.762 0.000 0.860 236 A HN 0.383 nan 8.150 nan 0.000 0.448 237 Q N -0.222 119.293 119.800 -0.476 0.000 2.376 237 Q HA -0.194 4.146 4.340 0.000 0.000 0.211 237 Q C 1.847 177.756 176.000 -0.152 0.000 0.986 237 Q CA 1.667 57.329 55.803 -0.236 0.000 0.886 237 Q CB -0.161 28.488 28.738 -0.149 0.000 0.927 237 Q HN 0.785 nan 8.270 nan 0.000 0.457 238 K N 0.809 121.083 120.400 -0.210 0.000 2.099 238 K HA -0.045 4.275 4.320 0.000 0.000 0.203 238 K C 1.246 177.719 176.600 -0.211 0.000 1.047 238 K CA 0.597 56.769 56.287 -0.192 0.000 0.963 238 K CB 0.275 32.643 32.500 -0.220 0.000 0.759 238 K HN 0.060 nan 8.250 nan 0.000 0.451 239 E N 0.750 120.761 120.200 -0.316 0.000 2.502 239 E HA -0.036 4.314 4.350 0.000 0.000 0.194 239 E C 1.496 178.016 176.600 -0.134 0.000 1.062 239 E CA 0.046 56.289 56.400 -0.262 0.000 0.867 239 E CB 0.188 29.648 29.700 -0.399 0.000 0.888 239 E HN 0.389 nan 8.360 nan 0.000 0.510 240 I N 0.682 121.198 120.570 -0.090 0.000 3.419 240 I HA -0.039 4.131 4.170 0.000 0.000 0.286 240 I C 0.079 176.195 176.117 -0.002 0.000 1.268 240 I CA 0.365 61.666 61.300 0.001 0.000 1.414 240 I CB 0.294 38.348 38.000 0.090 0.000 1.074 240 I HN -0.008 nan 8.210 nan 0.000 0.457 241 N N 0.000 118.681 118.700 -0.032 0.000 1.763 241 N HA 0.000 4.740 4.740 0.000 0.000 0.220 241 N CA 0.000 53.035 53.050 -0.024 0.000 0.885 241 N CB 0.000 38.475 38.487 -0.020 0.000 1.341 241 N HN 0.000 nan 8.380 nan 0.000 0.667