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 3mcj_1_F DATA FIRST_RESID 3 DATA SEQUENCE EKKAVIGVVT ISDRASKGIY EDISGKAIID YLKDVIITPF EVEYRVIPDE DATA SEQUENCE RDLIEKTLIE LADEKGCSLI LTTGGTGPAP RDVTPEATEA VCEKMLPGFG DATA SEQUENCE ELMRQVSLKQ VPTAILSRQT AGIRGSCLIV NLPGKPQSIK VCLDAVMPAI DATA SEQUENCE PYCIDLIGGA YIDTDPNKVK AFRPK 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.624 176.600 0.040 0.000 1.382 3 E CA 0.000 56.416 56.400 0.026 0.000 0.976 3 E CB 0.000 29.709 29.700 0.016 0.000 0.812 4 K N 2.187 122.614 120.400 0.044 0.000 2.524 4 K HA 0.052 4.375 4.320 0.004 0.000 0.279 4 K C -0.143 176.495 176.600 0.064 0.000 0.993 4 K CA 0.035 56.351 56.287 0.047 0.000 1.030 4 K CB 0.371 32.898 32.500 0.045 0.000 0.891 4 K HN -0.225 nan 8.250 nan 0.000 0.488 5 K N 1.361 121.795 120.400 0.057 0.000 2.326 5 K HA 0.128 4.450 4.320 0.004 0.000 0.275 5 K C -0.096 176.553 176.600 0.082 0.000 1.018 5 K CA -0.225 56.103 56.287 0.068 0.000 0.962 5 K CB 1.286 33.818 32.500 0.053 0.000 0.953 5 K HN 0.788 nan 8.250 nan 0.000 0.475 6 A N 2.792 125.678 122.820 0.110 0.000 2.276 6 A HA 0.450 4.772 4.320 0.004 0.000 0.300 6 A C -0.398 177.278 177.584 0.153 0.000 1.235 6 A CA -0.615 51.498 52.037 0.126 0.000 0.867 6 A CB 0.333 19.426 19.000 0.155 0.000 1.137 6 A HN 0.358 nan 8.150 nan 0.000 0.527 7 V N 4.534 124.518 119.914 0.118 0.000 2.577 7 V HA 0.431 4.554 4.120 0.004 0.000 0.303 7 V C -0.378 175.781 176.094 0.109 0.000 1.042 7 V CA -0.248 62.127 62.300 0.126 0.000 0.872 7 V CB 1.592 33.464 31.823 0.081 0.000 0.998 7 V HN 0.773 nan 8.190 nan 0.000 0.423 8 I N 3.316 123.975 120.570 0.149 0.000 2.433 8 I HA 0.643 4.815 4.170 0.004 0.000 0.292 8 I C 0.750 176.926 176.117 0.098 0.000 1.001 8 I CA -0.432 60.925 61.300 0.095 0.000 1.119 8 I CB 2.041 40.081 38.000 0.066 0.000 1.289 8 I HN 0.736 nan 8.210 nan 0.000 0.438 9 G N 4.990 113.824 108.800 0.057 0.000 2.367 9 G HA2 0.578 4.540 3.960 0.004 0.000 0.314 9 G HA3 0.578 4.540 3.960 0.004 0.000 0.314 9 G C -0.898 174.034 174.900 0.054 0.000 1.130 9 G CA -0.295 44.837 45.100 0.052 0.000 0.864 9 G HN 0.352 nan 8.290 nan 0.000 0.486 10 V N 2.364 122.324 119.914 0.076 0.000 2.447 10 V HA 0.344 4.466 4.120 0.004 0.000 0.292 10 V C -0.489 175.602 176.094 -0.004 0.000 1.021 10 V CA -0.601 61.754 62.300 0.091 0.000 0.850 10 V CB 1.645 33.600 31.823 0.221 0.000 1.005 10 V HN 0.558 nan 8.190 nan 0.000 0.426 11 V N 3.653 123.539 119.914 -0.047 0.000 2.378 11 V HA 0.429 4.551 4.120 0.004 0.000 0.288 11 V C 0.295 176.332 176.094 -0.094 0.000 1.016 11 V CA -0.341 61.884 62.300 -0.126 0.000 0.840 11 V CB 1.964 33.732 31.823 -0.093 0.000 0.994 11 V HN 0.840 nan 8.190 nan 0.000 0.431 12 T N 6.740 121.208 114.554 -0.144 0.000 2.744 12 T HA 0.578 4.930 4.350 0.004 0.000 0.291 12 T C -0.045 174.618 174.700 -0.063 0.000 0.957 12 T CA 0.054 62.120 62.100 -0.057 0.000 1.002 12 T CB 0.337 69.203 68.868 -0.004 0.000 0.919 12 T HN 0.416 nan 8.240 nan 0.000 0.468 13 I N 3.348 123.899 120.570 -0.032 0.000 2.330 13 I HA 0.502 4.675 4.170 0.004 0.000 0.286 13 I C 0.231 176.344 176.117 -0.007 0.000 1.025 13 I CA -0.324 60.960 61.300 -0.027 0.000 1.197 13 I CB 1.064 39.049 38.000 -0.025 0.000 1.358 13 I HN 0.515 nan 8.210 nan 0.000 0.467 14 S N 4.018 119.716 115.700 -0.003 0.000 2.582 14 S HA 0.180 4.653 4.470 0.004 0.000 0.287 14 S C 0.205 174.813 174.600 0.013 0.000 1.146 14 S CA -0.687 57.520 58.200 0.011 0.000 0.941 14 S CB 1.242 64.459 63.200 0.029 0.000 1.115 14 S HN 0.603 nan 8.310 nan 0.000 0.458 15 D N 3.290 123.697 120.400 0.012 0.000 2.149 15 D HA -0.079 4.563 4.640 0.004 0.000 0.198 15 D C 1.817 178.130 176.300 0.022 0.000 0.990 15 D CA 1.255 55.262 54.000 0.012 0.000 0.839 15 D CB 0.106 40.911 40.800 0.009 0.000 0.948 15 D HN 0.557 nan 8.370 nan 0.000 0.460 16 R N 0.705 121.223 120.500 0.030 0.000 2.057 16 R HA 0.054 4.396 4.340 0.004 0.000 0.229 16 R C 2.419 178.759 176.300 0.067 0.000 1.136 16 R CA 1.076 57.203 56.100 0.046 0.000 0.952 16 R CB -0.340 29.988 30.300 0.047 0.000 0.848 16 R HN 0.062 nan 8.270 nan 0.000 0.430 17 A N 1.493 124.357 122.820 0.073 0.000 1.940 17 A HA -0.210 4.112 4.320 0.004 0.000 0.219 17 A C 2.263 179.883 177.584 0.060 0.000 1.176 17 A CA 2.073 54.160 52.037 0.084 0.000 0.631 17 A CB -0.628 18.419 19.000 0.078 0.000 0.814 17 A HN 0.466 nan 8.150 nan 0.000 0.446 18 S N 0.169 115.891 115.700 0.037 0.000 2.382 18 S HA -0.167 4.306 4.470 0.004 0.000 0.228 18 S C 1.661 176.278 174.600 0.030 0.000 1.027 18 S CA 1.336 59.550 58.200 0.023 0.000 0.991 18 S CB -0.463 62.741 63.200 0.007 0.000 0.823 18 S HN 0.618 nan 8.310 nan 0.000 0.469 19 K N 1.166 121.587 120.400 0.035 0.000 2.442 19 K HA 0.015 4.338 4.320 0.004 0.000 0.199 19 K C 1.561 178.185 176.600 0.041 0.000 1.044 19 K CA 0.518 56.826 56.287 0.035 0.000 0.941 19 K CB -0.821 31.701 32.500 0.037 0.000 0.759 19 K HN 0.658 nan 8.250 nan 0.000 0.472 20 G N 1.273 110.102 108.800 0.049 0.000 2.189 20 G HA2 -0.313 3.650 3.960 0.004 0.000 0.267 20 G HA3 -0.313 3.650 3.960 0.004 0.000 0.267 20 G C 0.848 175.781 174.900 0.055 0.000 0.975 20 G CA 0.636 45.765 45.100 0.048 0.000 0.644 20 G HN 0.305 nan 8.290 nan 0.000 0.537 21 I N -1.233 119.381 120.570 0.074 0.000 2.090 21 I HA 0.042 4.214 4.170 0.004 0.000 0.236 21 I C 1.717 177.921 176.117 0.145 0.000 1.064 21 I CA 1.300 62.657 61.300 0.094 0.000 1.324 21 I CB -0.291 37.769 38.000 0.099 0.000 1.044 21 I HN 0.267 nan 8.210 nan 0.000 0.399 22 Y N 1.692 122.005 120.300 0.021 0.000 2.480 22 Y HA 0.284 4.835 4.550 0.002 0.000 0.323 22 Y C 0.482 176.398 175.900 0.027 0.000 1.267 22 Y CA -1.566 56.546 58.100 0.021 0.000 1.336 22 Y CB 0.600 39.071 38.460 0.019 0.000 1.361 22 Y HN 0.025 nan 8.280 nan 0.000 0.518 23 E N 1.762 121.347 120.200 -1.025 0.000 2.338 23 E HA 0.015 4.368 4.350 0.004 0.000 0.272 23 E C -1.187 175.111 176.600 -0.502 0.000 1.029 23 E CA -0.469 55.494 56.400 -0.728 0.000 0.872 23 E CB 0.576 29.806 29.700 -0.784 0.000 1.015 23 E HN 0.595 nan 8.360 nan 0.000 0.417 24 D N 5.250 125.541 120.400 -0.181 0.000 2.483 24 D HA 0.035 4.678 4.640 0.004 0.000 0.220 24 D C 1.191 177.476 176.300 -0.024 0.000 1.173 24 D CA -0.208 53.779 54.000 -0.022 0.000 0.964 24 D CB -0.231 40.632 40.800 0.104 0.000 1.046 24 D HN 0.564 nan 8.370 nan 0.000 0.517 25 I N -0.257 120.307 120.570 -0.010 0.000 2.439 25 I HA -0.124 4.049 4.170 0.004 0.000 0.251 25 I C 1.634 177.782 176.117 0.052 0.000 1.139 25 I CA 0.268 61.581 61.300 0.021 0.000 1.438 25 I CB -0.193 37.852 38.000 0.075 0.000 1.085 25 I HN 0.041 nan 8.210 nan 0.000 0.427 26 S N 2.006 117.751 115.700 0.074 0.000 2.343 26 S HA -0.051 4.421 4.470 0.004 0.000 0.219 26 S C 2.155 176.805 174.600 0.083 0.000 1.033 26 S CA 1.501 59.744 58.200 0.072 0.000 1.014 26 S CB -1.090 62.153 63.200 0.072 0.000 0.915 26 S HN 0.698 nan 8.310 nan 0.000 0.435 27 G N 1.989 110.863 108.800 0.123 0.000 2.440 27 G HA2 -0.229 3.734 3.960 0.004 0.000 0.218 27 G HA3 -0.229 3.734 3.960 0.004 0.000 0.218 27 G C 1.368 176.333 174.900 0.109 0.000 1.154 27 G CA 0.798 46.014 45.100 0.193 0.000 0.767 27 G HN 0.435 nan 8.290 nan 0.000 0.552 28 K N 0.575 120.997 120.400 0.035 0.000 2.148 28 K HA 0.123 4.446 4.320 0.004 0.000 0.204 28 K C 2.896 179.516 176.600 0.034 0.000 1.050 28 K CA 0.766 57.045 56.287 -0.012 0.000 0.942 28 K CB -0.132 32.334 32.500 -0.055 0.000 0.724 28 K HN 0.283 nan 8.250 nan 0.000 0.446 29 A N 1.622 124.473 122.820 0.052 0.000 1.930 29 A HA -0.117 4.205 4.320 0.004 0.000 0.217 29 A C 2.086 179.734 177.584 0.106 0.000 1.175 29 A CA 1.118 53.199 52.037 0.074 0.000 0.627 29 A CB -0.469 18.570 19.000 0.065 0.000 0.815 29 A HN 0.143 nan 8.150 nan 0.000 0.443 30 I N -0.419 120.203 120.570 0.088 0.000 2.202 30 I HA -0.233 3.940 4.170 0.004 0.000 0.242 30 I C 2.287 178.489 176.117 0.143 0.000 1.091 30 I CA 1.246 62.601 61.300 0.092 0.000 1.368 30 I CB -0.338 37.703 38.000 0.068 0.000 1.058 30 I HN 0.287 nan 8.210 nan 0.000 0.410 31 I N 0.764 121.406 120.570 0.121 0.000 2.226 31 I HA -0.308 3.865 4.170 0.004 0.000 0.245 31 I C 2.069 178.270 176.117 0.140 0.000 1.100 31 I CA 1.391 62.769 61.300 0.130 0.000 1.374 31 I CB -0.530 37.511 38.000 0.068 0.000 1.057 31 I HN 0.245 nan 8.210 nan 0.000 0.413 32 D N 0.064 120.530 120.400 0.110 0.000 2.144 32 D HA -0.237 4.405 4.640 0.004 0.000 0.199 32 D C 1.932 178.302 176.300 0.117 0.000 0.984 32 D CA 1.366 55.422 54.000 0.094 0.000 0.834 32 D CB -0.405 40.436 40.800 0.067 0.000 0.955 32 D HN 0.386 nan 8.370 nan 0.000 0.465 33 Y N 1.289 121.610 120.300 0.036 0.000 2.145 33 Y HA -0.176 4.376 4.550 0.003 0.000 0.286 33 Y C 2.276 178.189 175.900 0.021 0.000 1.145 33 Y CA 1.309 59.423 58.100 0.025 0.000 1.148 33 Y CB -0.244 38.226 38.460 0.016 0.000 0.981 33 Y HN -0.098 nan 8.280 nan 0.000 0.507 34 L N 0.027 121.401 121.223 0.252 0.000 2.017 34 L HA -0.265 4.078 4.340 0.004 0.000 0.208 34 L C 2.297 179.242 176.870 0.126 0.000 1.073 34 L CA 1.863 56.769 54.840 0.110 0.000 0.745 34 L CB -0.522 41.572 42.059 0.057 0.000 0.894 34 L HN 0.129 nan 8.230 nan 0.000 0.432 35 K N -0.479 120.071 120.400 0.250 0.000 2.211 35 K HA -0.192 4.130 4.320 0.004 0.000 0.203 35 K C 1.645 178.310 176.600 0.107 0.000 1.050 35 K CA 1.380 57.830 56.287 0.271 0.000 0.945 35 K CB -0.126 32.477 32.500 0.171 0.000 0.732 35 K HN 0.239 nan 8.250 nan 0.000 0.451 36 D N 0.167 120.570 120.400 0.005 0.000 2.120 36 D HA -0.123 4.520 4.640 0.004 0.000 0.202 36 D C 1.761 177.992 176.300 -0.116 0.000 0.972 36 D CA 1.227 55.181 54.000 -0.077 0.000 0.837 36 D CB 0.304 41.011 40.800 -0.154 0.000 0.989 36 D HN 0.039 nan 8.370 nan 0.000 0.469 37 V N -0.883 118.916 119.914 -0.192 0.000 2.825 37 V HA 0.251 4.374 4.120 0.004 0.000 0.246 37 V C 1.235 177.283 176.094 -0.077 0.000 1.068 37 V CA 0.076 62.272 62.300 -0.173 0.000 1.088 37 V CB -0.532 31.122 31.823 -0.282 0.000 0.733 37 V HN 0.036 nan 8.190 nan 0.000 0.468 38 I N 2.081 122.615 120.570 -0.060 0.000 2.471 38 I HA 0.199 4.372 4.170 0.004 0.000 0.286 38 I C 1.286 177.451 176.117 0.079 0.000 1.079 38 I CA 0.169 61.439 61.300 -0.050 0.000 1.398 38 I CB 1.287 39.124 38.000 -0.271 0.000 1.403 38 I HN 0.351 nan 8.210 nan 0.000 0.530 39 I N 1.421 122.027 120.570 0.059 0.000 4.070 39 I HA 0.137 4.310 4.170 0.004 0.000 0.328 39 I C 0.838 177.029 176.117 0.123 0.000 1.298 39 I CA -0.142 61.211 61.300 0.088 0.000 1.173 39 I CB -0.012 38.021 38.000 0.055 0.000 1.051 39 I HN 0.539 nan 8.210 nan 0.000 0.409 40 T N 0.623 115.260 114.554 0.138 0.000 2.918 40 T HA 0.488 4.840 4.350 0.004 0.000 0.283 40 T C -2.401 172.455 174.700 0.261 0.000 1.001 40 T CA -1.722 60.481 62.100 0.171 0.000 1.041 40 T CB 0.924 69.875 68.868 0.139 0.000 1.028 40 T HN 0.016 nan 8.240 nan 0.000 0.511 41 P HA 0.335 nan 4.420 nan 0.000 0.268 41 P C -0.960 176.501 177.300 0.269 0.000 1.205 41 P CA -0.191 63.003 63.100 0.157 0.000 0.771 41 P CB -0.035 31.716 31.700 0.084 0.000 0.858 42 F N -0.926 119.039 119.950 0.025 0.000 2.708 42 F HA 0.550 5.079 4.527 0.003 0.000 0.309 42 F C -1.185 174.629 175.800 0.023 0.000 1.120 42 F CA -1.065 56.950 58.000 0.024 0.000 0.978 42 F CB 1.164 40.176 39.000 0.020 0.000 1.283 42 F HN 0.050 nan 8.300 nan 0.000 0.439 43 E N 1.579 121.845 120.200 0.110 0.000 2.232 43 E HA 0.699 5.052 4.350 0.004 0.000 0.264 43 E C -1.212 175.490 176.600 0.171 0.000 0.973 43 E CA -0.958 55.453 56.400 0.019 0.000 0.849 43 E CB 2.771 32.488 29.700 0.028 0.000 1.198 43 E HN 0.557 nan 8.360 nan 0.000 0.407 44 V N 1.867 121.845 119.914 0.107 0.000 2.540 44 V HA 0.245 4.367 4.120 0.004 0.000 0.302 44 V C -0.345 175.824 176.094 0.124 0.000 1.035 44 V CA -0.731 61.666 62.300 0.162 0.000 0.873 44 V CB 1.892 33.817 31.823 0.170 0.000 0.992 44 V HN 0.443 nan 8.190 nan 0.000 0.428 45 E N 3.627 123.906 120.200 0.131 0.000 2.102 45 E HA 0.311 4.663 4.350 0.004 0.000 0.263 45 E C -1.488 175.202 176.600 0.149 0.000 0.894 45 E CA -0.409 56.058 56.400 0.111 0.000 0.746 45 E CB 2.113 31.854 29.700 0.068 0.000 1.129 45 E HN 0.636 nan 8.360 nan 0.000 0.416 46 Y N 3.521 123.836 120.300 0.025 0.000 2.387 46 Y HA 0.477 5.030 4.550 0.005 0.000 0.336 46 Y C -0.557 175.350 175.900 0.013 0.000 1.067 46 Y CA -0.558 57.554 58.100 0.021 0.000 1.114 46 Y CB 0.925 39.397 38.460 0.020 0.000 1.208 46 Y HN 0.250 nan 8.280 nan 0.000 0.458 47 R N 4.355 124.403 120.500 -0.754 0.000 2.626 47 R HA 0.597 4.940 4.340 0.004 0.000 0.274 47 R C -2.016 173.841 176.300 -0.738 0.000 1.031 47 R CA -1.042 54.715 56.100 -0.573 0.000 0.898 47 R CB 1.892 32.041 30.300 -0.253 0.000 1.222 47 R HN 0.535 nan 8.270 nan 0.000 0.455 48 V N 4.184 123.830 119.914 -0.446 0.000 2.443 48 V HA 0.592 4.715 4.120 0.004 0.000 0.293 48 V C 0.142 176.160 176.094 -0.127 0.000 1.021 48 V CA -0.751 61.395 62.300 -0.257 0.000 0.848 48 V CB 1.622 33.381 31.823 -0.107 0.000 0.998 48 V HN 0.709 nan 8.190 nan 0.000 0.424 49 I N 2.557 123.070 120.570 -0.095 0.000 2.969 49 I HA 0.797 4.970 4.170 0.004 0.000 0.307 49 I C -3.008 173.088 176.117 -0.034 0.000 1.149 49 I CA -2.826 58.439 61.300 -0.058 0.000 1.008 49 I CB 2.747 40.710 38.000 -0.062 0.000 1.232 49 I HN 0.300 nan 8.210 nan 0.000 0.435 50 P HA 0.106 nan 4.420 nan 0.000 0.275 50 P C -0.851 176.441 177.300 -0.014 0.000 1.266 50 P CA -0.170 62.923 63.100 -0.012 0.000 0.793 50 P CB 0.406 32.101 31.700 -0.008 0.000 1.074 51 D N 1.257 121.652 120.400 -0.008 0.000 2.885 51 D HA 0.005 4.647 4.640 0.004 0.000 0.234 51 D C -0.293 176.001 176.300 -0.010 0.000 1.129 51 D CA 0.780 54.775 54.000 -0.009 0.000 0.991 51 D CB -0.348 40.449 40.800 -0.005 0.000 1.137 51 D HN 0.352 nan 8.370 nan 0.000 0.459 52 E N 0.627 120.819 120.200 -0.013 0.000 2.102 52 E HA 0.108 4.460 4.350 0.004 0.000 0.263 52 E C 1.029 177.620 176.600 -0.014 0.000 0.894 52 E CA -0.644 55.748 56.400 -0.012 0.000 0.746 52 E CB 1.684 31.377 29.700 -0.012 0.000 1.129 52 E HN -0.070 nan 8.360 nan 0.000 0.416 53 R N 3.405 123.897 120.500 -0.013 0.000 2.168 53 R HA -0.277 4.065 4.340 0.004 0.000 0.242 53 R C 1.600 177.890 176.300 -0.015 0.000 1.123 53 R CA 2.792 58.883 56.100 -0.014 0.000 0.928 53 R CB -0.398 29.895 30.300 -0.011 0.000 0.873 53 R HN 0.729 nan 8.270 nan 0.000 0.434 54 D N -0.168 120.223 120.400 -0.014 0.000 2.123 54 D HA -0.204 4.438 4.640 0.004 0.000 0.196 54 D C 1.949 178.239 176.300 -0.016 0.000 0.992 54 D CA 1.494 55.486 54.000 -0.014 0.000 0.833 54 D CB -0.521 40.273 40.800 -0.011 0.000 0.954 54 D HN 0.369 nan 8.370 nan 0.000 0.455 55 L N 0.722 121.934 121.223 -0.018 0.000 2.093 55 L HA -0.016 4.327 4.340 0.004 0.000 0.208 55 L C 2.414 179.268 176.870 -0.027 0.000 1.085 55 L CA 1.137 55.964 54.840 -0.021 0.000 0.755 55 L CB -0.483 41.563 42.059 -0.022 0.000 0.904 55 L HN 0.029 nan 8.230 nan 0.000 0.435 56 I N -0.745 119.809 120.570 -0.027 0.000 2.202 56 I HA -0.262 3.910 4.170 0.004 0.000 0.242 56 I C 2.381 178.480 176.117 -0.029 0.000 1.091 56 I CA 1.316 62.597 61.300 -0.031 0.000 1.368 56 I CB -0.416 37.567 38.000 -0.028 0.000 1.058 56 I HN 0.294 nan 8.210 nan 0.000 0.410 57 E N 1.095 121.280 120.200 -0.025 0.000 2.058 57 E HA -0.270 4.082 4.350 0.004 0.000 0.194 57 E C 2.183 178.770 176.600 -0.023 0.000 0.997 57 E CA 1.446 57.832 56.400 -0.023 0.000 0.801 57 E CB -0.080 29.608 29.700 -0.020 0.000 0.746 57 E HN 0.401 nan 8.360 nan 0.000 0.450 58 K N -0.022 120.366 120.400 -0.021 0.000 2.147 58 K HA -0.081 4.241 4.320 0.004 0.000 0.205 58 K C 2.218 178.805 176.600 -0.023 0.000 1.049 58 K CA 1.475 57.750 56.287 -0.020 0.000 0.936 58 K CB -0.062 32.428 32.500 -0.017 0.000 0.722 58 K HN 0.024 nan 8.250 nan 0.000 0.446 59 T N 1.423 115.960 114.554 -0.028 0.000 2.737 59 T HA -0.051 4.301 4.350 0.004 0.000 0.265 59 T C 1.737 176.417 174.700 -0.032 0.000 1.038 59 T CA 0.953 63.032 62.100 -0.034 0.000 1.144 59 T CB -0.142 68.698 68.868 -0.047 0.000 0.866 59 T HN 0.084 nan 8.240 nan 0.000 0.434 60 L N 0.351 121.555 121.223 -0.032 0.000 2.017 60 L HA -0.048 4.295 4.340 0.004 0.000 0.208 60 L C 2.479 179.334 176.870 -0.025 0.000 1.073 60 L CA 1.289 56.110 54.840 -0.031 0.000 0.745 60 L CB -0.622 41.416 42.059 -0.034 0.000 0.894 60 L HN 0.264 nan 8.230 nan 0.000 0.432 61 I N -0.271 120.285 120.570 -0.023 0.000 2.226 61 I HA -0.297 3.875 4.170 0.004 0.000 0.245 61 I C 2.674 178.782 176.117 -0.015 0.000 1.100 61 I CA 1.359 62.648 61.300 -0.019 0.000 1.374 61 I CB -0.303 37.687 38.000 -0.017 0.000 1.057 61 I HN 0.367 nan 8.210 nan 0.000 0.413 62 E N 1.426 121.617 120.200 -0.015 0.000 2.077 62 E HA -0.214 4.138 4.350 0.004 0.000 0.193 62 E C 2.379 178.974 176.600 -0.008 0.000 0.989 62 E CA 1.176 57.570 56.400 -0.011 0.000 0.800 62 E CB 0.007 29.699 29.700 -0.012 0.000 0.746 62 E HN 0.467 nan 8.360 nan 0.000 0.452 63 L N 0.235 121.452 121.223 -0.011 0.000 2.056 63 L HA -0.136 4.207 4.340 0.004 0.000 0.207 63 L C 2.661 179.529 176.870 -0.002 0.000 1.078 63 L CA 1.081 55.918 54.840 -0.005 0.000 0.749 63 L CB -0.453 41.601 42.059 -0.009 0.000 0.901 63 L HN 0.210 nan 8.230 nan 0.000 0.433 64 A N -0.022 122.792 122.820 -0.009 0.000 1.855 64 A HA -0.156 4.167 4.320 0.004 0.000 0.213 64 A C 1.861 179.442 177.584 -0.005 0.000 1.195 64 A CA 1.660 53.691 52.037 -0.009 0.000 0.610 64 A CB -0.463 18.526 19.000 -0.018 0.000 0.837 64 A HN 0.293 nan 8.150 nan 0.000 0.444 65 D N -0.343 120.053 120.400 -0.007 0.000 2.091 65 D HA -0.061 4.582 4.640 0.004 0.000 0.199 65 D C 2.041 178.340 176.300 -0.001 0.000 0.980 65 D CA 1.504 55.501 54.000 -0.005 0.000 0.831 65 D CB -0.199 40.597 40.800 -0.007 0.000 0.987 65 D HN 0.609 nan 8.370 nan 0.000 0.460 66 E N -0.202 119.998 120.200 -0.000 0.000 2.102 66 E HA -0.013 4.340 4.350 0.004 0.000 0.190 66 E C 1.575 178.179 176.600 0.007 0.000 0.971 66 E CA 0.560 56.962 56.400 0.002 0.000 0.821 66 E CB 0.203 29.904 29.700 0.001 0.000 0.777 66 E HN -0.059 nan 8.360 nan 0.000 0.460 67 K N -0.140 120.265 120.400 0.008 0.000 2.459 67 K HA 0.067 4.389 4.320 0.004 0.000 0.193 67 K C 0.738 177.349 176.600 0.019 0.000 1.030 67 K CA 0.589 56.885 56.287 0.015 0.000 1.026 67 K CB 0.302 32.813 32.500 0.017 0.000 0.809 67 K HN 0.241 nan 8.250 nan 0.000 0.504 68 G N 0.600 109.409 108.800 0.014 0.000 2.221 68 G HA2 -0.292 3.671 3.960 0.004 0.000 0.265 68 G HA3 -0.292 3.671 3.960 0.004 0.000 0.265 68 G C 0.169 175.082 174.900 0.022 0.000 1.041 68 G CA 0.241 45.352 45.100 0.017 0.000 0.807 68 G HN 0.298 nan 8.290 nan 0.000 0.502 69 C N 0.195 119.507 119.300 0.019 0.000 2.644 69 C HA 0.502 4.964 4.460 0.004 0.000 0.417 69 C C 2.026 177.022 174.990 0.010 0.000 1.304 69 C CA 0.472 59.503 59.018 0.021 0.000 2.035 69 C CB 1.206 28.955 27.740 0.016 0.000 2.673 69 C HN 0.561 nan 8.230 nan 0.000 0.602 70 S N 0.827 116.534 115.700 0.012 0.000 2.503 70 S HA 0.195 4.668 4.470 0.004 0.000 0.215 70 S C -0.035 174.555 174.600 -0.017 0.000 1.003 70 S CA 0.127 58.327 58.200 -0.000 0.000 0.910 70 S CB -0.034 63.171 63.200 0.008 0.000 0.790 70 S HN 0.645 nan 8.310 nan 0.000 0.514 71 L N 0.872 122.086 121.223 -0.015 0.000 2.472 71 L HA 0.624 4.967 4.340 0.004 0.000 0.260 71 L C -2.016 174.841 176.870 -0.022 0.000 0.963 71 L CA -0.455 54.367 54.840 -0.030 0.000 0.829 71 L CB 1.645 43.683 42.059 -0.036 0.000 1.348 71 L HN -0.009 nan 8.230 nan 0.000 0.408 72 I N 5.498 126.046 120.570 -0.037 0.000 2.512 72 I HA 0.414 4.587 4.170 0.004 0.000 0.287 72 I C -1.195 174.899 176.117 -0.038 0.000 1.069 72 I CA -0.465 60.818 61.300 -0.028 0.000 1.056 72 I CB 1.944 39.924 38.000 -0.034 0.000 1.229 72 I HN 0.431 nan 8.210 nan 0.000 0.429 73 L N 5.927 127.139 121.223 -0.020 0.000 2.305 73 L HA 0.564 4.906 4.340 0.004 0.000 0.284 73 L C 0.268 177.129 176.870 -0.015 0.000 1.013 73 L CA -0.487 54.340 54.840 -0.021 0.000 0.819 73 L CB 1.871 43.923 42.059 -0.011 0.000 1.227 73 L HN 0.606 nan 8.230 nan 0.000 0.417 74 T N -1.141 113.399 114.554 -0.024 0.000 2.940 74 T HA 0.596 4.948 4.350 0.004 0.000 0.288 74 T C -0.244 174.449 174.700 -0.012 0.000 1.033 74 T CA -0.724 61.363 62.100 -0.023 0.000 1.033 74 T CB 2.165 71.014 68.868 -0.032 0.000 1.079 74 T HN 0.494 nan 8.240 nan 0.000 0.496 75 T N 0.176 114.727 114.554 -0.006 0.000 3.011 75 T HA 0.652 5.005 4.350 0.004 0.000 0.303 75 T C -0.118 174.584 174.700 0.004 0.000 0.997 75 T CA 0.727 62.830 62.100 0.004 0.000 1.007 75 T CB 0.124 69.004 68.868 0.019 0.000 1.017 75 T HN 2.003 nan 8.240 nan 0.000 0.443 76 G N 2.157 110.959 108.800 0.003 0.000 2.587 76 G HA2 0.421 4.384 3.960 0.004 0.000 0.686 76 G HA3 0.421 4.384 3.960 0.004 0.000 0.686 76 G C 0.556 175.455 174.900 -0.002 0.000 1.236 76 G CA 0.364 45.466 45.100 0.004 0.000 0.820 76 G HN 2.117 nan 8.290 nan 0.000 0.645 77 G N -1.040 107.760 108.800 -0.001 0.000 2.221 77 G HA2 0.139 4.101 3.960 0.004 0.000 0.265 77 G HA3 0.139 4.101 3.960 0.004 0.000 0.265 77 G C 0.943 175.841 174.900 -0.005 0.000 1.041 77 G CA 1.653 46.751 45.100 -0.004 0.000 0.807 77 G HN 2.587 nan 8.290 nan 0.000 0.502 78 T N -2.925 111.628 114.554 -0.002 0.000 3.182 78 T HA 0.602 4.955 4.350 0.004 0.000 0.277 78 T C 1.214 175.914 174.700 -0.000 0.000 1.013 78 T CA 0.843 62.942 62.100 -0.002 0.000 0.900 78 T CB 1.188 70.056 68.868 -0.001 0.000 1.098 78 T HN 1.231 nan 8.240 nan 0.000 0.543 79 G N 2.175 110.975 108.800 -0.000 0.000 2.583 79 G HA2 0.558 4.521 3.960 0.004 0.000 0.280 79 G HA3 0.558 4.521 3.960 0.004 0.000 0.280 79 G C -1.415 173.485 174.900 -0.000 0.000 1.376 79 G CA -1.450 43.650 45.100 0.000 0.000 1.043 79 G HN 0.052 nan 8.290 nan 0.000 0.538 80 P HA 0.075 nan 4.420 nan 0.000 0.222 80 P C 1.005 178.305 177.300 -0.001 0.000 1.153 80 P CA 0.922 64.022 63.100 -0.001 0.000 0.798 80 P CB -0.013 31.686 31.700 -0.001 0.000 0.796 81 A N 2.487 125.306 122.820 -0.001 0.000 2.586 81 A HA 0.061 4.384 4.320 0.004 0.000 0.231 81 A C -0.634 176.949 177.584 -0.002 0.000 1.055 81 A CA -0.465 51.571 52.037 -0.002 0.000 0.756 81 A CB -0.773 18.227 19.000 -0.001 0.000 0.988 81 A HN 0.148 nan 8.150 nan 0.000 0.509 82 P HA -0.172 nan 4.420 nan 0.000 0.218 82 P C 1.008 178.306 177.300 -0.003 0.000 1.148 82 P CA 1.319 64.417 63.100 -0.003 0.000 0.822 82 P CB 0.087 31.785 31.700 -0.002 0.000 0.784 83 R N -0.577 119.921 120.500 -0.003 0.000 2.299 83 R HA 0.037 4.380 4.340 0.004 0.000 0.197 83 R C -0.045 176.253 176.300 -0.004 0.000 0.971 83 R CA 0.171 56.269 56.100 -0.004 0.000 1.030 83 R CB -0.228 30.071 30.300 -0.003 0.000 0.932 83 R HN 0.158 nan 8.270 nan 0.000 0.477 84 D N 1.183 121.581 120.400 -0.004 0.000 2.455 84 D HA -0.009 4.634 4.640 0.004 0.000 0.234 84 D C 0.666 176.963 176.300 -0.006 0.000 1.224 84 D CA 0.242 54.239 54.000 -0.004 0.000 0.999 84 D CB 1.018 41.816 40.800 -0.003 0.000 1.072 84 D HN 0.011 nan 8.370 nan 0.000 0.514 85 V N -0.305 119.604 119.914 -0.008 0.000 3.121 85 V HA 0.118 4.240 4.120 0.004 0.000 0.344 85 V C 1.518 177.604 176.094 -0.013 0.000 1.390 85 V CA -0.288 62.006 62.300 -0.010 0.000 1.177 85 V CB 0.242 32.059 31.823 -0.010 0.000 1.163 85 V HN 0.138 nan 8.190 nan 0.000 0.484 86 T N 2.064 116.610 114.554 -0.014 0.000 2.746 86 T HA -0.044 4.309 4.350 0.004 0.000 0.267 86 T C -0.221 174.467 174.700 -0.020 0.000 1.039 86 T CA 2.545 64.634 62.100 -0.018 0.000 1.142 86 T CB -0.896 67.961 68.868 -0.018 0.000 0.866 86 T HN 0.516 nan 8.240 nan 0.000 0.444 87 P HA -0.022 nan 4.420 nan 0.000 0.215 87 P C 1.324 178.614 177.300 -0.018 0.000 1.157 87 P CA 1.067 64.156 63.100 -0.017 0.000 0.863 87 P CB -0.001 31.693 31.700 -0.011 0.000 0.787 88 E N -0.221 119.971 120.200 -0.014 0.000 2.058 88 E HA -0.166 4.187 4.350 0.004 0.000 0.194 88 E C 2.143 178.733 176.600 -0.017 0.000 0.997 88 E CA 1.670 58.062 56.400 -0.014 0.000 0.801 88 E CB -1.152 28.542 29.700 -0.011 0.000 0.746 88 E HN 0.125 nan 8.360 nan 0.000 0.450 89 A N 0.168 122.977 122.820 -0.019 0.000 1.933 89 A HA -0.187 4.136 4.320 0.004 0.000 0.218 89 A C 2.321 179.890 177.584 -0.026 0.000 1.175 89 A CA 1.972 53.996 52.037 -0.022 0.000 0.628 89 A CB -0.868 18.118 19.000 -0.023 0.000 0.814 89 A HN 0.261 nan 8.150 nan 0.000 0.444 90 T N -0.089 114.447 114.554 -0.029 0.000 2.737 90 T HA -0.100 4.252 4.350 0.004 0.000 0.265 90 T C 1.808 176.486 174.700 -0.035 0.000 1.038 90 T CA 1.319 63.396 62.100 -0.038 0.000 1.144 90 T CB -0.242 68.599 68.868 -0.044 0.000 0.866 90 T HN 0.486 nan 8.240 nan 0.000 0.434 91 E N 1.522 121.704 120.200 -0.029 0.000 2.097 91 E HA -0.133 4.220 4.350 0.004 0.000 0.196 91 E C 2.512 179.099 176.600 -0.023 0.000 1.000 91 E CA 1.275 57.660 56.400 -0.025 0.000 0.804 91 E CB -0.439 29.250 29.700 -0.018 0.000 0.740 91 E HN 0.516 nan 8.360 nan 0.000 0.454 92 A N 1.034 123.841 122.820 -0.021 0.000 2.070 92 A HA -0.110 4.213 4.320 0.004 0.000 0.220 92 A C 2.349 179.921 177.584 -0.021 0.000 1.159 92 A CA 1.620 53.646 52.037 -0.019 0.000 0.656 92 A CB -0.292 18.698 19.000 -0.017 0.000 0.800 92 A HN 0.213 nan 8.150 nan 0.000 0.453 93 V N -4.958 114.941 119.914 -0.025 0.000 3.661 93 V HA 0.233 4.355 4.120 0.004 0.000 0.271 93 V C 0.621 176.697 176.094 -0.030 0.000 1.315 93 V CA -0.408 61.877 62.300 -0.026 0.000 1.072 93 V CB -1.120 30.685 31.823 -0.029 0.000 0.830 93 V HN 0.363 nan 8.190 nan 0.000 0.443 94 C N 2.594 121.874 119.300 -0.033 0.000 2.365 94 C HA 0.484 4.947 4.460 0.004 0.000 0.351 94 C C 1.853 176.826 174.990 -0.029 0.000 1.240 94 C CA 0.165 59.160 59.018 -0.037 0.000 2.062 94 C CB 1.267 28.977 27.740 -0.049 0.000 2.387 94 C HN 0.747 nan 8.230 nan 0.000 0.537 95 E N 1.081 121.264 120.200 -0.028 0.000 2.340 95 E HA 0.058 4.411 4.350 0.004 0.000 0.194 95 E C 0.185 176.773 176.600 -0.020 0.000 0.996 95 E CA 0.574 56.962 56.400 -0.021 0.000 0.869 95 E CB 0.559 30.248 29.700 -0.019 0.000 0.835 95 E HN 0.594 nan 8.360 nan 0.000 0.493 96 K N 0.726 121.110 120.400 -0.026 0.000 2.507 96 K HA 0.300 4.623 4.320 0.004 0.000 0.251 96 K C -1.147 175.434 176.600 -0.031 0.000 0.943 96 K CA -0.654 55.620 56.287 -0.022 0.000 0.794 96 K CB 1.663 34.150 32.500 -0.021 0.000 1.188 96 K HN -0.060 nan 8.250 nan 0.000 0.428 97 M N 3.796 123.384 119.600 -0.021 0.000 2.478 97 M HA 0.415 4.897 4.480 0.004 0.000 0.327 97 M C -0.391 175.908 176.300 -0.001 0.000 1.187 97 M CA -0.708 54.577 55.300 -0.024 0.000 1.022 97 M CB 0.913 33.504 32.600 -0.015 0.000 1.629 97 M HN 0.462 nan 8.290 nan 0.000 0.461 98 L N 4.444 125.668 121.223 0.003 0.000 2.356 98 L HA 0.282 4.625 4.340 0.004 0.000 0.264 98 L C -1.323 175.633 176.870 0.142 0.000 1.029 98 L CA -1.327 53.568 54.840 0.091 0.000 0.897 98 L CB 0.951 43.091 42.059 0.135 0.000 1.256 98 L HN 0.458 nan 8.230 nan 0.000 0.444 99 P HA -0.170 nan 4.420 nan 0.000 0.219 99 P C 1.467 178.830 177.300 0.105 0.000 1.146 99 P CA 1.245 64.395 63.100 0.084 0.000 0.808 99 P CB 0.382 32.112 31.700 0.051 0.000 0.779 100 G N -0.697 108.179 108.800 0.127 0.000 2.442 100 G HA2 -0.246 3.716 3.960 0.004 0.000 0.219 100 G HA3 -0.246 3.716 3.960 0.004 0.000 0.219 100 G C 1.295 176.221 174.900 0.043 0.000 1.141 100 G CA 0.316 45.455 45.100 0.065 0.000 0.763 100 G HN 0.144 nan 8.290 nan 0.000 0.554 101 F N 1.496 121.444 119.950 -0.005 0.000 2.075 101 F HA 0.062 4.591 4.527 0.004 0.000 0.297 101 F C 2.931 178.724 175.800 -0.013 0.000 1.113 101 F CA 1.269 59.264 58.000 -0.009 0.000 1.218 101 F CB -0.763 38.230 39.000 -0.011 0.000 0.984 101 F HN 0.172 nan 8.300 nan 0.000 0.472 102 G N -0.655 108.260 108.800 0.192 0.000 2.442 102 G HA2 -0.227 3.735 3.960 0.004 0.000 0.219 102 G HA3 -0.227 3.735 3.960 0.004 0.000 0.219 102 G C 1.526 176.456 174.900 0.050 0.000 1.141 102 G CA 0.948 46.105 45.100 0.095 0.000 0.763 102 G HN 0.354 nan 8.290 nan 0.000 0.554 103 E N -0.390 119.833 120.200 0.038 0.000 2.031 103 E HA -0.114 4.238 4.350 0.004 0.000 0.193 103 E C 2.366 178.960 176.600 -0.010 0.000 0.994 103 E CA 1.003 57.409 56.400 0.010 0.000 0.800 103 E CB -0.229 29.473 29.700 0.003 0.000 0.752 103 E HN 0.332 nan 8.360 nan 0.000 0.447 104 L N 0.666 121.869 121.223 -0.032 0.000 2.046 104 L HA -0.142 4.201 4.340 0.004 0.000 0.208 104 L C 2.111 178.958 176.870 -0.039 0.000 1.077 104 L CA 1.723 56.528 54.840 -0.058 0.000 0.747 104 L CB -0.341 41.646 42.059 -0.120 0.000 0.896 104 L HN 0.175 nan 8.230 nan 0.000 0.432 105 M N -1.052 118.538 119.600 -0.018 0.000 2.108 105 M HA -0.230 4.253 4.480 0.004 0.000 0.261 105 M C 2.412 178.710 176.300 -0.003 0.000 1.066 105 M CA 1.719 57.017 55.300 -0.003 0.000 1.107 105 M CB -0.421 32.197 32.600 0.030 0.000 1.356 105 M HN 0.228 nan 8.290 nan 0.000 0.406 106 R N -0.310 120.190 120.500 0.001 0.000 2.115 106 R HA -0.099 4.244 4.340 0.004 0.000 0.230 106 R C 2.319 178.614 176.300 -0.007 0.000 1.111 106 R CA 0.884 56.984 56.100 -0.001 0.000 0.976 106 R CB -0.132 30.169 30.300 0.003 0.000 0.870 106 R HN 0.428 nan 8.270 nan 0.000 0.445 107 Q N 0.168 119.960 119.800 -0.013 0.000 2.079 107 Q HA -0.100 4.242 4.340 0.004 0.000 0.200 107 Q C 2.267 178.256 176.000 -0.018 0.000 0.974 107 Q CA 1.241 57.033 55.803 -0.017 0.000 0.840 107 Q CB -0.170 28.553 28.738 -0.025 0.000 0.898 107 Q HN 0.196 nan 8.270 nan 0.000 0.430 108 V N 0.751 120.652 119.914 -0.021 0.000 2.261 108 V HA -0.217 3.906 4.120 0.004 0.000 0.246 108 V C 2.283 178.369 176.094 -0.013 0.000 1.047 108 V CA 1.961 64.249 62.300 -0.020 0.000 1.015 108 V CB -0.681 31.127 31.823 -0.024 0.000 0.642 108 V HN 0.271 nan 8.190 nan 0.000 0.446 109 S N 0.086 115.780 115.700 -0.010 0.000 2.399 109 S HA -0.145 4.327 4.470 0.004 0.000 0.231 109 S C 1.847 176.444 174.600 -0.005 0.000 1.022 109 S CA 1.266 59.463 58.200 -0.006 0.000 0.983 109 S CB -0.406 62.792 63.200 -0.004 0.000 0.803 109 S HN 0.413 nan 8.310 nan 0.000 0.480 110 L N 1.906 123.125 121.223 -0.006 0.000 2.191 110 L HA -0.035 4.308 4.340 0.004 0.000 0.212 110 L C 1.844 178.710 176.870 -0.006 0.000 1.103 110 L CA 1.654 56.491 54.840 -0.006 0.000 0.769 110 L CB -0.420 41.635 42.059 -0.007 0.000 0.908 110 L HN 0.123 nan 8.230 nan 0.000 0.438 111 K N -0.832 119.564 120.400 -0.007 0.000 2.147 111 K HA -0.199 4.124 4.320 0.004 0.000 0.205 111 K C 1.991 178.589 176.600 -0.004 0.000 1.049 111 K CA 1.736 58.019 56.287 -0.006 0.000 0.936 111 K CB -0.082 32.413 32.500 -0.008 0.000 0.722 111 K HN 0.662 nan 8.250 nan 0.000 0.446 112 Q N 0.231 120.030 119.800 -0.003 0.000 2.165 112 Q HA 0.018 4.360 4.340 0.004 0.000 0.197 112 Q C 0.641 176.641 176.000 -0.000 0.000 0.952 112 Q CA 0.589 56.392 55.803 -0.001 0.000 0.848 112 Q CB 0.259 28.997 28.738 0.001 0.000 0.931 112 Q HN 0.114 nan 8.270 nan 0.000 0.470 113 V N -4.024 115.890 119.914 -0.001 0.000 3.012 113 V HA 0.367 4.489 4.120 0.004 0.000 0.307 113 V C -2.682 173.411 176.094 -0.001 0.000 1.166 113 V CA -2.085 60.215 62.300 -0.001 0.000 0.974 113 V CB 2.094 33.917 31.823 0.000 0.000 1.040 113 V HN -0.213 nan 8.190 nan 0.000 0.428 114 P HA -0.030 nan 4.420 nan 0.000 0.221 114 P C 1.431 178.730 177.300 -0.001 0.000 1.150 114 P CA 2.027 65.126 63.100 -0.002 0.000 0.800 114 P CB -0.006 31.694 31.700 -0.002 0.000 0.787 115 T N -3.468 111.085 114.554 -0.001 0.000 3.163 115 T HA 0.148 4.501 4.350 0.004 0.000 0.260 115 T C 1.698 176.398 174.700 -0.000 0.000 1.156 115 T CA 0.620 62.720 62.100 -0.000 0.000 1.072 115 T CB -0.803 68.065 68.868 -0.000 0.000 0.937 115 T HN -0.018 nan 8.240 nan 0.000 0.528 116 A N 2.708 125.528 122.820 -0.000 0.000 1.978 116 A HA 0.035 4.358 4.320 0.004 0.000 0.220 116 A C 2.251 179.835 177.584 0.001 0.000 1.170 116 A CA 1.384 53.421 52.037 -0.000 0.000 0.636 116 A CB -0.907 18.092 19.000 -0.001 0.000 0.810 116 A HN 0.870 nan 8.150 nan 0.000 0.448 117 I N -3.022 117.548 120.570 0.000 0.000 3.241 117 I HA -0.056 4.116 4.170 0.004 0.000 0.280 117 I C 1.299 177.417 176.117 0.001 0.000 1.320 117 I CA 0.888 62.188 61.300 0.001 0.000 1.413 117 I CB -0.256 37.743 38.000 -0.000 0.000 1.060 117 I HN 0.184 nan 8.210 nan 0.000 0.500 118 L N 0.512 121.736 121.223 0.001 0.000 2.558 118 L HA 0.155 4.498 4.340 0.004 0.000 0.225 118 L C 1.413 178.285 176.870 0.002 0.000 1.128 118 L CA -0.036 54.805 54.840 0.001 0.000 0.868 118 L CB -0.265 41.795 42.059 0.001 0.000 1.006 118 L HN 0.275 nan 8.230 nan 0.000 0.454 119 S N 0.661 116.363 115.700 0.003 0.000 2.548 119 S HA 0.192 4.665 4.470 0.004 0.000 0.277 119 S C 0.925 175.529 174.600 0.005 0.000 1.315 119 S CA -0.339 57.864 58.200 0.004 0.000 1.050 119 S CB 0.645 63.848 63.200 0.005 0.000 0.918 119 S HN 0.298 nan 8.310 nan 0.000 0.497 120 R N 2.253 122.756 120.500 0.005 0.000 2.577 120 R HA 0.168 4.511 4.340 0.004 0.000 0.344 120 R C 0.007 176.311 176.300 0.006 0.000 1.037 120 R CA -0.219 55.884 56.100 0.005 0.000 1.102 120 R CB 0.343 30.644 30.300 0.002 0.000 1.313 120 R HN 0.688 nan 8.270 nan 0.000 0.561 121 Q N 0.869 120.675 119.800 0.009 0.000 2.333 121 Q HA -0.006 4.337 4.340 0.004 0.000 0.299 121 Q C 0.253 176.265 176.000 0.020 0.000 1.067 121 Q CA 0.938 56.748 55.803 0.012 0.000 0.943 121 Q CB 0.913 29.662 28.738 0.018 0.000 1.233 121 Q HN -0.033 nan 8.270 nan 0.000 0.401 122 T N -0.508 114.051 114.554 0.008 0.000 2.618 122 T HA 0.823 5.175 4.350 0.004 0.000 0.286 122 T C -1.950 172.726 174.700 -0.040 0.000 1.027 122 T CA -0.071 62.034 62.100 0.009 0.000 1.063 122 T CB 1.673 70.539 68.868 -0.003 0.000 1.440 122 T HN 0.698 nan 8.240 nan 0.000 0.505 123 A N -0.514 122.251 122.820 -0.091 0.000 2.604 123 A HA 0.878 5.201 4.320 0.004 0.000 0.295 123 A C -0.309 177.146 177.584 -0.215 0.000 1.067 123 A CA -0.016 51.868 52.037 -0.255 0.000 0.683 123 A CB 1.339 19.954 19.000 -0.641 0.000 1.281 123 A HN 1.421 nan 8.150 nan 0.000 0.407 124 G N -0.463 108.202 108.800 -0.224 0.000 2.645 124 G HA2 0.632 4.594 3.960 0.004 0.000 0.292 124 G HA3 0.632 4.594 3.960 0.004 0.000 0.292 124 G C -1.643 173.171 174.900 -0.143 0.000 1.415 124 G CA -0.546 44.465 45.100 -0.149 0.000 0.785 124 G HN 0.808 nan 8.290 nan 0.000 0.483 125 I N 0.079 120.591 120.570 -0.095 0.000 2.509 125 I HA 0.589 4.762 4.170 0.004 0.000 0.293 125 I C -0.091 175.992 176.117 -0.056 0.000 1.020 125 I CA -0.803 60.450 61.300 -0.079 0.000 1.088 125 I CB 2.439 40.401 38.000 -0.064 0.000 1.267 125 I HN 0.360 nan 8.210 nan 0.000 0.430 126 R N 4.461 124.931 120.500 -0.051 0.000 2.467 126 R HA 0.525 4.868 4.340 0.004 0.000 0.299 126 R C 0.316 176.598 176.300 -0.031 0.000 1.120 126 R CA 0.277 56.354 56.100 -0.037 0.000 0.940 126 R CB 1.119 31.397 30.300 -0.036 0.000 1.161 126 R HN 0.946 nan 8.270 nan 0.000 0.506 127 G N 2.184 110.969 108.800 -0.026 0.000 2.591 127 G HA2 -0.411 3.552 3.960 0.004 0.000 0.298 127 G HA3 -0.411 3.552 3.960 0.004 0.000 0.298 127 G C 0.306 175.192 174.900 -0.023 0.000 1.195 127 G CA 0.513 45.601 45.100 -0.021 0.000 0.989 127 G HN 0.798 nan 8.290 nan 0.000 0.551 128 S N -1.017 114.672 115.700 -0.018 0.000 2.679 128 S HA 0.457 4.930 4.470 0.004 0.000 0.233 128 S C 0.444 175.031 174.600 -0.022 0.000 0.951 128 S CA 0.662 58.851 58.200 -0.018 0.000 0.973 128 S CB -0.189 63.006 63.200 -0.008 0.000 0.778 128 S HN 1.471 nan 8.310 nan 0.000 0.477 129 C N 1.910 121.192 119.300 -0.030 0.000 2.369 129 C HA 0.757 5.220 4.460 0.004 0.000 0.322 129 C C -0.463 174.492 174.990 -0.059 0.000 1.258 129 C CA -1.085 57.911 59.018 -0.037 0.000 1.487 129 C CB 0.444 28.166 27.740 -0.030 0.000 2.165 129 C HN 0.686 nan 8.230 nan 0.000 0.483 130 L N 7.723 128.904 121.223 -0.071 0.000 2.275 130 L HA 0.685 5.028 4.340 0.004 0.000 0.288 130 L C -0.594 176.198 176.870 -0.130 0.000 1.046 130 L CA 0.135 54.904 54.840 -0.117 0.000 0.805 130 L CB 0.699 42.688 42.059 -0.117 0.000 1.193 130 L HN 0.628 nan 8.230 nan 0.000 0.426 131 I N 5.896 126.368 120.570 -0.163 0.000 2.378 131 I HA 0.487 4.660 4.170 0.004 0.000 0.291 131 I C -0.907 175.086 176.117 -0.207 0.000 0.992 131 I CA -0.812 60.401 61.300 -0.144 0.000 1.154 131 I CB 1.820 39.757 38.000 -0.107 0.000 1.315 131 I HN 0.282 nan 8.210 nan 0.000 0.448 132 V N 5.151 124.967 119.914 -0.163 0.000 2.577 132 V HA 0.289 4.411 4.120 0.004 0.000 0.303 132 V C -0.328 175.723 176.094 -0.071 0.000 1.042 132 V CA -0.877 61.327 62.300 -0.160 0.000 0.872 132 V CB 1.873 33.618 31.823 -0.130 0.000 0.998 132 V HN 0.692 nan 8.190 nan 0.000 0.423 133 N N 4.815 123.485 118.700 -0.050 0.000 2.408 133 N HA 0.560 5.303 4.740 0.004 0.000 0.257 133 N C -0.725 174.782 175.510 -0.004 0.000 1.064 133 N CA -0.428 52.608 53.050 -0.024 0.000 0.952 133 N CB 1.071 39.547 38.487 -0.019 0.000 1.093 133 N HN 0.524 nan 8.380 nan 0.000 0.490 134 L N 3.188 124.405 121.223 -0.009 0.000 2.376 134 L HA 0.608 4.950 4.340 0.004 0.000 0.267 134 L C -1.785 175.082 176.870 -0.005 0.000 1.035 134 L CA -1.964 52.871 54.840 -0.009 0.000 0.800 134 L CB 0.982 43.026 42.059 -0.025 0.000 1.290 134 L HN 0.350 nan 8.230 nan 0.000 0.462 135 P HA 0.141 nan 4.420 nan 0.000 0.302 135 P C -0.095 177.208 177.300 0.005 0.000 1.307 135 P CA -0.261 62.839 63.100 -0.001 0.000 0.754 135 P CB 0.951 32.649 31.700 -0.003 0.000 1.298 136 G N -0.529 108.278 108.800 0.011 0.000 2.570 136 G HA2 0.022 3.985 3.960 0.004 0.000 0.209 136 G HA3 0.022 3.985 3.960 0.004 0.000 0.209 136 G C 0.339 175.256 174.900 0.028 0.000 1.168 136 G CA 0.039 45.152 45.100 0.021 0.000 0.831 136 G HN 0.363 nan 8.290 nan 0.000 0.564 137 K N 1.423 121.837 120.400 0.024 0.000 2.412 137 K HA 0.154 4.476 4.320 0.004 0.000 0.281 137 K C -1.725 174.892 176.600 0.029 0.000 1.027 137 K CA -1.273 55.032 56.287 0.030 0.000 0.989 137 K CB 1.616 34.130 32.500 0.023 0.000 0.935 137 K HN -0.053 nan 8.250 nan 0.000 0.475 138 P HA -0.268 nan 4.420 nan 0.000 0.216 138 P C 1.222 178.544 177.300 0.037 0.000 1.154 138 P CA 1.253 64.378 63.100 0.042 0.000 0.865 138 P CB 0.273 32.004 31.700 0.052 0.000 0.789 139 Q N 0.184 120.005 119.800 0.035 0.000 2.050 139 Q HA -0.151 4.191 4.340 0.004 0.000 0.202 139 Q C 2.155 178.168 176.000 0.021 0.000 0.980 139 Q CA 2.572 58.395 55.803 0.033 0.000 0.840 139 Q CB -1.242 27.513 28.738 0.029 0.000 0.898 139 Q HN 0.280 nan 8.270 nan 0.000 0.424 140 S N -0.579 115.128 115.700 0.012 0.000 2.383 140 S HA -0.108 4.364 4.470 0.004 0.000 0.227 140 S C 2.044 176.633 174.600 -0.018 0.000 1.026 140 S CA 1.148 59.349 58.200 0.000 0.000 0.981 140 S CB -0.608 62.593 63.200 0.002 0.000 0.818 140 S HN 0.451 nan 8.310 nan 0.000 0.472 141 I N 2.062 122.619 120.570 -0.022 0.000 2.179 141 I HA -0.193 3.980 4.170 0.004 0.000 0.242 141 I C 2.807 178.849 176.117 -0.125 0.000 1.088 141 I CA 1.707 62.969 61.300 -0.063 0.000 1.357 141 I CB -0.336 37.637 38.000 -0.045 0.000 1.051 141 I HN 0.392 nan 8.210 nan 0.000 0.409 142 K N 1.125 121.491 120.400 -0.057 0.000 2.009 142 K HA -0.182 4.141 4.320 0.004 0.000 0.210 142 K C 2.093 178.681 176.600 -0.019 0.000 1.049 142 K CA 1.754 58.033 56.287 -0.014 0.000 0.929 142 K CB -0.120 32.458 32.500 0.129 0.000 0.714 142 K HN 0.076 nan 8.250 nan 0.000 0.440 143 V N 1.246 121.160 119.914 0.001 0.000 2.332 143 V HA -0.325 3.798 4.120 0.004 0.000 0.248 143 V C 2.662 178.738 176.094 -0.030 0.000 1.055 143 V CA 1.880 64.181 62.300 0.002 0.000 1.038 143 V CB -0.556 31.269 31.823 0.004 0.000 0.651 143 V HN 0.675 nan 8.190 nan 0.000 0.450 144 C N -0.250 119.017 119.300 -0.055 0.000 2.413 144 C HA -0.155 4.308 4.460 0.004 0.000 0.276 144 C C 2.613 177.548 174.990 -0.092 0.000 1.236 144 C CA 1.282 60.264 59.018 -0.061 0.000 1.735 144 C CB -1.121 26.587 27.740 -0.054 0.000 2.031 144 C HN 0.567 nan 8.230 nan 0.000 0.474 145 L N 0.590 121.696 121.223 -0.194 0.000 2.083 145 L HA -0.106 4.236 4.340 0.004 0.000 0.209 145 L C 2.409 179.214 176.870 -0.109 0.000 1.083 145 L CA 1.743 56.413 54.840 -0.283 0.000 0.752 145 L CB -0.796 40.765 42.059 -0.829 0.000 0.899 145 L HN 0.377 nan 8.230 nan 0.000 0.433 146 D N 0.196 120.586 120.400 -0.017 0.000 2.182 146 D HA -0.182 4.460 4.640 0.004 0.000 0.201 146 D C 2.120 178.439 176.300 0.030 0.000 0.986 146 D CA 1.554 55.614 54.000 0.101 0.000 0.847 146 D CB 0.131 40.989 40.800 0.097 0.000 0.942 146 D HN 0.373 nan 8.370 nan 0.000 0.467 147 A N 0.385 123.195 122.820 -0.017 0.000 1.903 147 A HA -0.039 4.283 4.320 0.004 0.000 0.213 147 A C 2.368 179.904 177.584 -0.081 0.000 1.185 147 A CA 1.389 53.397 52.037 -0.048 0.000 0.628 147 A CB -0.299 18.666 19.000 -0.058 0.000 0.830 147 A HN 0.216 nan 8.150 nan 0.000 0.446 148 V N -3.678 116.191 119.914 -0.076 0.000 2.992 148 V HA 0.008 4.130 4.120 0.004 0.000 0.250 148 V C 2.212 178.298 176.094 -0.013 0.000 1.090 148 V CA 1.534 63.767 62.300 -0.111 0.000 1.101 148 V CB -0.682 31.108 31.823 -0.054 0.000 0.743 148 V HN 0.317 nan 8.190 nan 0.000 0.468 149 M N 2.084 121.702 119.600 0.028 0.000 2.149 149 M HA 0.026 4.509 4.480 0.004 0.000 0.261 149 M C -0.349 175.997 176.300 0.076 0.000 1.064 149 M CA 1.907 57.252 55.300 0.076 0.000 1.102 149 M CB -1.681 30.998 32.600 0.131 0.000 1.369 149 M HN 0.256 nan 8.290 nan 0.000 0.408 150 P HA -0.086 nan 4.420 nan 0.000 0.218 150 P C 0.599 177.968 177.300 0.115 0.000 1.146 150 P CA 1.978 65.121 63.100 0.072 0.000 0.813 150 P CB -0.179 31.537 31.700 0.026 0.000 0.778 151 A N -2.144 120.727 122.820 0.085 0.000 2.303 151 A HA 0.141 4.464 4.320 0.004 0.000 0.217 151 A C 1.899 179.610 177.584 0.212 0.000 1.205 151 A CA 0.006 52.133 52.037 0.150 0.000 0.875 151 A CB -0.882 18.136 19.000 0.031 0.000 0.910 151 A HN 0.058 nan 8.150 nan 0.000 0.501 152 I N 0.404 121.084 120.570 0.184 0.000 2.202 152 I HA -0.127 4.045 4.170 0.004 0.000 0.242 152 I C -0.645 175.541 176.117 0.114 0.000 1.091 152 I CA 1.230 62.640 61.300 0.185 0.000 1.368 152 I CB -1.002 37.084 38.000 0.145 0.000 1.058 152 I HN 0.154 nan 8.210 nan 0.000 0.410 153 P HA -0.225 nan 4.420 nan 0.000 0.215 153 P C 1.557 178.918 177.300 0.102 0.000 1.153 153 P CA 1.465 64.585 63.100 0.032 0.000 0.853 153 P CB -0.133 31.554 31.700 -0.020 0.000 0.788 154 Y N -0.249 120.073 120.300 0.038 0.000 2.181 154 Y HA -0.232 4.320 4.550 0.004 0.000 0.288 154 Y C 2.464 178.402 175.900 0.064 0.000 1.146 154 Y CA 0.897 59.028 58.100 0.051 0.000 1.164 154 Y CB -1.260 37.240 38.460 0.066 0.000 0.982 154 Y HN 0.000 nan 8.280 nan 0.000 0.515 155 C N 0.422 119.717 119.300 -0.007 0.000 2.413 155 C HA -0.202 4.260 4.460 0.004 0.000 0.276 155 C C 2.721 177.651 174.990 -0.101 0.000 1.248 155 C CA 1.518 60.487 59.018 -0.082 0.000 1.742 155 C CB -1.581 26.216 27.740 0.094 0.000 2.017 155 C HN 0.643 nan 8.230 nan 0.000 0.481 156 I N 0.738 121.284 120.570 -0.040 0.000 2.315 156 I HA -0.140 4.032 4.170 0.004 0.000 0.248 156 I C 2.185 178.276 176.117 -0.043 0.000 1.117 156 I CA 1.725 63.003 61.300 -0.035 0.000 1.404 156 I CB -0.635 37.355 38.000 -0.016 0.000 1.071 156 I HN 0.347 nan 8.210 nan 0.000 0.419 157 D N 1.134 121.505 120.400 -0.047 0.000 2.092 157 D HA -0.159 4.484 4.640 0.004 0.000 0.193 157 D C 2.342 178.586 176.300 -0.093 0.000 0.994 157 D CA 1.309 55.295 54.000 -0.023 0.000 0.828 157 D CB -0.404 40.415 40.800 0.033 0.000 0.963 157 D HN 0.268 nan 8.370 nan 0.000 0.450 158 L N 0.825 121.911 121.223 -0.229 0.000 2.127 158 L HA -0.121 4.222 4.340 0.004 0.000 0.211 158 L C 2.252 179.057 176.870 -0.108 0.000 1.089 158 L CA 0.839 55.553 54.840 -0.210 0.000 0.757 158 L CB -0.592 41.269 42.059 -0.330 0.000 0.899 158 L HN 0.172 nan 8.230 nan 0.000 0.434 159 I N -3.381 117.137 120.570 -0.087 0.000 3.812 159 I HA 0.337 4.510 4.170 0.004 0.000 0.320 159 I C 1.188 177.286 176.117 -0.032 0.000 1.276 159 I CA 0.494 61.763 61.300 -0.053 0.000 1.164 159 I CB -0.275 37.695 38.000 -0.050 0.000 1.009 159 I HN 0.231 nan 8.210 nan 0.000 0.431 160 G N 1.427 110.211 108.800 -0.026 0.000 2.149 160 G HA2 -0.190 3.773 3.960 0.004 0.000 0.235 160 G HA3 -0.190 3.773 3.960 0.004 0.000 0.235 160 G C 0.449 175.353 174.900 0.006 0.000 1.018 160 G CA -0.107 44.989 45.100 -0.006 0.000 0.728 160 G HN 0.823 nan 8.290 nan 0.000 0.508 161 G N -0.516 108.287 108.800 0.005 0.000 2.543 161 G HA2 0.788 4.750 3.960 0.004 0.000 0.290 161 G HA3 0.788 4.750 3.960 0.004 0.000 0.290 161 G C 0.733 175.658 174.900 0.043 0.000 1.310 161 G CA 0.262 45.371 45.100 0.015 0.000 1.025 161 G HN 1.565 nan 8.290 nan 0.000 0.502 162 A N -1.173 121.676 122.820 0.049 0.000 2.425 162 A HA 0.398 4.721 4.320 0.004 0.000 0.242 162 A C -0.419 177.230 177.584 0.109 0.000 1.077 162 A CA -0.256 51.832 52.037 0.085 0.000 0.781 162 A CB 0.017 19.065 19.000 0.079 0.000 1.020 162 A HN 0.748 nan 8.150 nan 0.000 0.494 163 Y N 1.525 121.845 120.300 0.033 0.000 2.436 163 Y HA 0.500 5.052 4.550 0.005 0.000 0.336 163 Y C -0.246 175.679 175.900 0.041 0.000 1.049 163 Y CA -0.025 58.097 58.100 0.036 0.000 1.294 163 Y CB 0.122 38.603 38.460 0.036 0.000 1.179 163 Y HN 0.443 nan 8.280 nan 0.000 0.520 164 I N 5.902 126.098 120.570 -0.625 0.000 2.647 164 I HA 0.310 4.483 4.170 0.004 0.000 0.295 164 I C -1.253 174.466 176.117 -0.664 0.000 1.078 164 I CA -0.910 60.098 61.300 -0.488 0.000 1.048 164 I CB 2.229 40.080 38.000 -0.248 0.000 1.239 164 I HN 0.516 nan 8.210 nan 0.000 0.421 165 D N 2.772 122.921 120.400 -0.419 0.000 2.756 165 D HA 0.537 5.180 4.640 0.004 0.000 0.226 165 D C -0.960 175.275 176.300 -0.107 0.000 1.186 165 D CA -0.046 53.803 54.000 -0.253 0.000 0.845 165 D CB 2.291 42.995 40.800 -0.161 0.000 1.610 165 D HN 0.608 nan 8.370 nan 0.000 0.465 166 T N -0.397 114.121 114.554 -0.060 0.000 2.942 166 T HA 0.421 4.773 4.350 0.004 0.000 0.289 166 T C -0.199 174.494 174.700 -0.011 0.000 1.044 166 T CA -0.967 61.111 62.100 -0.035 0.000 1.023 166 T CB 1.411 70.262 68.868 -0.027 0.000 1.123 166 T HN 0.201 nan 8.240 nan 0.000 0.512 167 D N 2.657 123.047 120.400 -0.016 0.000 2.363 167 D HA 0.129 4.771 4.640 0.004 0.000 0.263 167 D C -0.962 175.334 176.300 -0.005 0.000 1.258 167 D CA -2.043 51.952 54.000 -0.008 0.000 0.907 167 D CB 1.186 41.974 40.800 -0.020 0.000 1.107 167 D HN 0.258 nan 8.370 nan 0.000 0.495 168 P HA -0.147 nan 4.420 nan 0.000 0.223 168 P C 0.600 177.904 177.300 0.007 0.000 1.144 168 P CA 0.657 63.765 63.100 0.013 0.000 0.783 168 P CB 0.444 32.156 31.700 0.018 0.000 0.771 169 N N -0.298 118.401 118.700 -0.001 0.000 2.494 169 N HA -0.013 4.729 4.740 0.004 0.000 0.182 169 N C 1.431 176.933 175.510 -0.013 0.000 1.076 169 N CA 0.758 53.806 53.050 -0.004 0.000 0.908 169 N CB 0.126 38.609 38.487 -0.006 0.000 0.967 169 N HN 0.380 nan 8.380 nan 0.000 0.449 170 K N -0.558 119.830 120.400 -0.021 0.000 2.354 170 K HA 0.267 4.589 4.320 0.004 0.000 0.210 170 K C -0.124 176.465 176.600 -0.019 0.000 1.184 170 K CA 0.417 56.681 56.287 -0.039 0.000 0.880 170 K CB 1.080 33.529 32.500 -0.085 0.000 1.328 170 K HN -0.205 nan 8.250 nan 0.000 0.466 171 V N 3.042 122.950 119.914 -0.011 0.000 2.569 171 V HA 0.225 4.348 4.120 0.004 0.000 0.301 171 V C -1.209 174.903 176.094 0.030 0.000 1.044 171 V CA -1.084 61.231 62.300 0.024 0.000 0.874 171 V CB 1.656 33.512 31.823 0.056 0.000 1.002 171 V HN 0.153 nan 8.190 nan 0.000 0.424 172 K N 3.289 123.714 120.400 0.043 0.000 2.312 172 K HA 0.639 4.961 4.320 0.004 0.000 0.287 172 K C 0.245 176.896 176.600 0.084 0.000 1.062 172 K CA -0.147 56.175 56.287 0.058 0.000 0.934 172 K CB 1.453 33.996 32.500 0.071 0.000 1.027 172 K HN 0.822 nan 8.250 nan 0.000 0.478 173 A N 4.428 127.290 122.820 0.070 0.000 2.376 173 A HA 0.139 4.461 4.320 0.004 0.000 0.298 173 A C -0.618 177.033 177.584 0.111 0.000 1.271 173 A CA -0.406 51.680 52.037 0.082 0.000 0.926 173 A CB -0.395 18.623 19.000 0.030 0.000 1.141 173 A HN 0.691 nan 8.150 nan 0.000 0.539 174 F N 3.429 123.369 119.950 -0.017 0.000 2.472 174 F HA 0.378 4.907 4.527 0.004 0.000 0.364 174 F C 0.804 176.526 175.800 -0.130 0.000 1.090 174 F CA 0.171 58.133 58.000 -0.064 0.000 1.188 174 F CB 0.486 39.445 39.000 -0.067 0.000 1.105 174 F HN 0.539 nan 8.300 nan 0.000 0.536 175 R N 7.469 127.557 120.500 -0.688 0.000 2.513 175 R HA 0.266 4.609 4.340 0.004 0.000 0.283 175 R C -2.361 173.400 176.300 -0.898 0.000 1.535 175 R CA -1.644 54.033 56.100 -0.704 0.000 1.315 175 R CB 0.767 30.917 30.300 -0.249 0.000 1.163 175 R HN 0.483 nan 8.270 nan 0.000 0.573 176 P HA 0.128 nan 4.420 nan 0.000 0.271 176 P C -0.636 176.425 177.300 -0.398 0.000 1.244 176 P CA -0.125 62.532 63.100 -0.738 0.000 0.793 176 P CB 1.248 32.649 31.700 -0.498 0.000 0.984 177 K N 0.000 120.270 120.400 -0.216 0.000 2.780 177 K HA 0.000 4.323 4.320 0.004 0.000 0.191 177 K CA 0.000 56.225 56.287 -0.103 0.000 0.838 177 K CB 0.000 32.446 32.500 -0.091 0.000 1.064 177 K HN 0.000 nan 8.250 nan 0.000 0.543