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 3a5z_1_H DATA FIRST_RESID 3 DATA SEQUENCE TYYSNDFRAG LKIMLDGEPY AVEASEFVKP GKGQAFARVK LRRLLTGTRV DATA SEQUENCE EKTFKSTDSA EGADVVDMNL TYLYNDGEFW HFMNNETFEQ LSADAKAIGD DATA SEQUENCE NAKWLLDQAE CIVTLWNGQP ISVTPPNFVE LEIVDTDPXX XXXXXXXXGK DATA SEQUENCE PATLSTGAVV KVPLFVQIGE VIKVDTRSGE YVSRV 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 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.483 174.700 -0.361 0.000 1.109 3 T CA 0.000 62.019 62.100 -0.135 0.000 1.349 3 T CB 0.000 68.871 68.868 0.004 0.000 0.612 4 Y N 0.426 120.609 120.300 -0.195 0.000 2.477 4 Y HA 0.731 5.281 4.550 0.000 0.000 0.347 4 Y C -0.904 174.742 175.900 -0.424 0.000 0.981 4 Y CA -1.717 56.288 58.100 -0.160 0.000 1.033 4 Y CB 1.317 39.838 38.460 0.102 0.000 1.245 4 Y HN 0.103 nan 8.280 nan 0.000 0.455 5 Y N 0.479 120.709 120.300 -0.117 0.000 2.361 5 Y HA 0.210 4.760 4.550 0.000 0.000 0.332 5 Y C 1.570 176.956 175.900 -0.856 0.000 1.101 5 Y CA -0.147 57.758 58.100 -0.325 0.000 1.137 5 Y CB 1.788 40.134 38.460 -0.191 0.000 1.207 5 Y HN 0.745 nan 8.280 nan 0.000 0.463 6 S N 1.360 116.634 115.700 -0.710 0.000 2.425 6 S HA -0.311 4.159 4.470 0.000 0.000 0.256 6 S C 1.296 175.450 174.600 -0.743 0.000 1.101 6 S CA 2.148 59.768 58.200 -0.966 0.000 1.188 6 S CB -0.287 62.800 63.200 -0.189 0.000 1.085 6 S HN 0.747 nan 8.310 nan 0.000 0.439 7 N N 0.898 119.429 118.700 -0.281 0.000 2.383 7 N HA 0.048 4.788 4.740 0.000 0.000 0.192 7 N C -0.126 175.333 175.510 -0.086 0.000 1.141 7 N CA 0.370 53.368 53.050 -0.088 0.000 0.851 7 N CB 0.109 38.629 38.487 0.054 0.000 0.976 7 N HN 0.418 nan 8.380 nan 0.000 0.465 8 D N -0.041 120.249 120.400 -0.184 0.000 2.368 8 D HA 0.067 4.707 4.640 0.000 0.000 0.218 8 D C -0.368 175.981 176.300 0.083 0.000 1.112 8 D CA -0.119 53.866 54.000 -0.026 0.000 0.834 8 D CB 0.137 40.958 40.800 0.035 0.000 0.953 8 D HN 0.006 nan 8.370 nan 0.000 0.505 9 F N 2.989 122.949 119.950 0.016 0.000 2.439 9 F HA 0.198 4.725 4.527 0.000 0.000 0.356 9 F C 1.404 177.186 175.800 -0.030 0.000 1.161 9 F CA -0.758 57.211 58.000 -0.050 0.000 1.151 9 F CB 0.074 38.977 39.000 -0.160 0.000 1.222 9 F HN -0.182 nan 8.300 nan 0.000 0.558 10 R N 1.582 122.185 120.500 0.172 0.000 2.643 10 R HA 0.863 5.203 4.340 0.000 0.000 0.272 10 R C -0.417 175.909 176.300 0.042 0.000 0.995 10 R CA -1.164 54.991 56.100 0.092 0.000 1.032 10 R CB 0.841 31.191 30.300 0.083 0.000 1.126 10 R HN 0.470 nan 8.270 nan 0.000 0.505 11 A N 0.672 123.509 122.820 0.027 0.000 2.548 11 A HA 0.387 4.707 4.320 0.000 0.000 0.247 11 A C 1.334 178.914 177.584 -0.007 0.000 1.067 11 A CA 0.762 52.801 52.037 0.004 0.000 0.757 11 A CB -0.720 18.285 19.000 0.007 0.000 0.996 11 A HN 1.211 nan 8.150 nan 0.000 0.504 12 G N 0.837 109.621 108.800 -0.028 0.000 2.194 12 G HA2 -0.128 3.832 3.960 0.000 0.000 0.236 12 G HA3 -0.128 3.832 3.960 0.000 0.000 0.236 12 G C 0.114 174.981 174.900 -0.055 0.000 0.987 12 G CA 0.201 45.281 45.100 -0.034 0.000 0.635 12 G HN 1.559 nan 8.290 nan 0.000 0.520 13 L N 2.017 123.194 121.223 -0.077 0.000 2.361 13 L HA 0.591 4.931 4.340 0.000 0.000 0.278 13 L C 0.062 176.825 176.870 -0.179 0.000 1.113 13 L CA -0.659 54.095 54.840 -0.145 0.000 0.849 13 L CB 0.460 42.421 42.059 -0.163 0.000 1.155 13 L HN 0.028 nan 8.230 nan 0.000 0.452 14 K N 7.984 128.281 120.400 -0.172 0.000 2.262 14 K HA 0.430 4.750 4.320 0.000 0.000 0.282 14 K C -0.461 176.042 176.600 -0.162 0.000 1.066 14 K CA -0.146 56.060 56.287 -0.134 0.000 0.901 14 K CB 0.780 33.238 32.500 -0.069 0.000 1.089 14 K HN 0.748 nan 8.250 nan 0.000 0.476 15 I N -1.227 119.253 120.570 -0.150 0.000 2.785 15 I HA 0.477 4.647 4.170 0.000 0.000 0.302 15 I C -0.331 175.767 176.117 -0.031 0.000 1.069 15 I CA -1.156 60.065 61.300 -0.131 0.000 1.045 15 I CB 1.849 39.693 38.000 -0.260 0.000 1.236 15 I HN 0.112 nan 8.210 nan 0.000 0.429 16 M N 4.857 124.470 119.600 0.022 0.000 2.180 16 M HA 0.455 4.935 4.480 0.000 0.000 0.358 16 M C -1.146 175.166 176.300 0.020 0.000 1.233 16 M CA -0.254 55.093 55.300 0.077 0.000 1.114 16 M CB 1.025 33.707 32.600 0.136 0.000 1.594 16 M HN 0.505 nan 8.290 nan 0.000 0.467 17 L N 3.858 125.091 121.223 0.016 0.000 2.491 17 L HA 0.306 4.646 4.340 0.000 0.000 0.267 17 L C -0.604 176.273 176.870 0.012 0.000 0.971 17 L CA 0.144 54.925 54.840 -0.098 0.000 0.857 17 L CB 1.453 43.200 42.059 -0.520 0.000 1.226 17 L HN 0.675 nan 8.230 nan 0.000 0.408 18 D N 3.811 124.220 120.400 0.016 0.000 2.701 18 D HA -0.206 4.434 4.640 0.000 0.000 0.235 18 D C 1.302 177.654 176.300 0.087 0.000 1.155 18 D CA 1.661 55.687 54.000 0.042 0.000 0.649 18 D CB -0.844 39.969 40.800 0.021 0.000 1.050 18 D HN 1.090 nan 8.370 nan 0.000 0.425 19 G N -0.716 108.156 108.800 0.121 0.000 2.304 19 G HA2 -0.360 3.600 3.960 0.000 0.000 0.252 19 G HA3 -0.360 3.600 3.960 0.000 0.000 0.252 19 G C 0.155 175.150 174.900 0.159 0.000 1.014 19 G CA 0.534 45.743 45.100 0.182 0.000 0.619 19 G HN 0.504 nan 8.290 nan 0.000 0.525 20 E N 2.312 122.555 120.200 0.072 0.000 2.249 20 E HA 0.402 4.752 4.350 0.000 0.000 0.280 20 E C -2.448 174.059 176.600 -0.156 0.000 1.016 20 E CA -1.781 54.533 56.400 -0.144 0.000 0.830 20 E CB 1.998 31.654 29.700 -0.074 0.000 1.081 20 E HN 0.242 nan 8.360 nan 0.000 0.395 21 P HA 0.142 nan 4.420 nan 0.000 0.286 21 P C -1.378 175.723 177.300 -0.332 0.000 1.269 21 P CA -0.034 62.756 63.100 -0.517 0.000 0.787 21 P CB 0.486 31.471 31.700 -1.191 0.000 0.920 22 Y N 1.253 121.386 120.300 -0.279 0.000 2.598 22 Y HA 0.651 5.201 4.550 0.000 0.000 0.340 22 Y C 0.333 176.108 175.900 -0.209 0.000 1.038 22 Y CA -1.133 56.833 58.100 -0.223 0.000 1.100 22 Y CB 1.758 40.106 38.460 -0.186 0.000 1.281 22 Y HN 0.426 nan 8.280 nan 0.000 0.488 23 A N 1.074 123.881 122.820 -0.022 0.000 2.335 23 A HA 0.677 4.997 4.320 0.000 0.000 0.304 23 A C -1.404 176.139 177.584 -0.067 0.000 1.118 23 A CA -0.692 51.301 52.037 -0.073 0.000 0.757 23 A CB 0.417 19.366 19.000 -0.084 0.000 1.188 23 A HN 0.488 nan 8.150 nan 0.000 0.460 24 V N 3.033 122.881 119.914 -0.109 0.000 2.614 24 V HA 0.128 4.248 4.120 0.000 0.000 0.291 24 V C 0.850 176.912 176.094 -0.054 0.000 1.049 24 V CA 0.427 62.663 62.300 -0.107 0.000 1.038 24 V CB 0.761 32.492 31.823 -0.153 0.000 0.980 24 V HN 1.089 nan 8.190 nan 0.000 0.481 25 E N 2.721 122.901 120.200 -0.032 0.000 2.207 25 E HA 0.459 4.809 4.350 0.000 0.000 0.197 25 E C 0.400 177.001 176.600 0.001 0.000 0.914 25 E CA 0.640 57.032 56.400 -0.015 0.000 0.914 25 E CB 0.780 30.474 29.700 -0.011 0.000 0.893 25 E HN 0.772 nan 8.360 nan 0.000 0.479 26 A N 0.688 123.514 122.820 0.010 0.000 2.556 26 A HA 0.654 4.974 4.320 0.000 0.000 0.294 26 A C -1.129 176.483 177.584 0.046 0.000 1.091 26 A CA -0.495 51.559 52.037 0.029 0.000 0.704 26 A CB 2.255 21.272 19.000 0.028 0.000 1.300 26 A HN -0.020 nan 8.150 nan 0.000 0.406 27 S N -0.154 115.587 115.700 0.067 0.000 2.572 27 S HA 0.589 5.059 4.470 0.000 0.000 0.274 27 S C -1.434 173.227 174.600 0.102 0.000 1.150 27 S CA -0.353 57.904 58.200 0.096 0.000 0.944 27 S CB 1.296 64.573 63.200 0.128 0.000 1.071 27 S HN 0.793 nan 8.310 nan 0.000 0.479 28 E N 3.505 123.774 120.200 0.114 0.000 2.256 28 E HA 0.419 4.769 4.350 0.000 0.000 0.268 28 E C -1.392 175.311 176.600 0.171 0.000 0.877 28 E CA -0.747 55.732 56.400 0.130 0.000 0.757 28 E CB 1.030 30.786 29.700 0.094 0.000 1.183 28 E HN 0.530 nan 8.360 nan 0.000 0.418 29 F N 4.473 124.456 119.950 0.056 0.000 2.484 29 F HA 0.372 4.899 4.527 0.000 0.000 0.360 29 F C -1.041 174.809 175.800 0.083 0.000 1.101 29 F CA 0.129 58.167 58.000 0.062 0.000 1.251 29 F CB 0.743 39.764 39.000 0.034 0.000 1.132 29 F HN 0.158 nan 8.300 nan 0.000 0.570 30 V N 6.126 125.651 119.914 -0.649 0.000 2.711 30 V HA 0.371 4.491 4.120 0.000 0.000 0.304 30 V C -0.917 174.869 176.094 -0.514 0.000 1.097 30 V CA -1.137 60.930 62.300 -0.387 0.000 0.906 30 V CB 1.858 33.642 31.823 -0.065 0.000 1.015 30 V HN 0.725 nan 8.190 nan 0.000 0.427 31 K N 5.984 126.170 120.400 -0.357 0.000 2.762 31 K HA 0.483 4.803 4.320 0.000 0.000 0.272 31 K C -2.666 173.914 176.600 -0.033 0.000 1.093 31 K CA -0.878 55.283 56.287 -0.210 0.000 1.048 31 K CB 2.141 34.477 32.500 -0.274 0.000 1.304 31 K HN 0.620 nan 8.250 nan 0.000 0.511 32 P HA 0.191 nan 4.420 nan 0.000 0.277 32 P C 0.084 177.403 177.300 0.033 0.000 1.276 32 P CA -0.342 62.782 63.100 0.039 0.000 0.788 32 P CB 0.477 32.214 31.700 0.062 0.000 1.114 33 G N 0.310 109.129 108.800 0.031 0.000 2.272 33 G HA2 0.034 3.994 3.960 0.000 0.000 0.247 33 G HA3 0.034 3.994 3.960 0.000 0.000 0.247 33 G C 0.537 175.451 174.900 0.023 0.000 1.272 33 G CA 0.193 45.308 45.100 0.025 0.000 0.921 33 G HN 0.866 nan 8.290 nan 0.000 0.495 34 K N 0.494 120.904 120.400 0.017 0.000 3.274 34 K HA -0.158 4.162 4.320 0.000 0.000 0.305 34 K C 0.983 177.589 176.600 0.009 0.000 1.225 34 K CA 1.084 57.378 56.287 0.011 0.000 0.904 34 K CB -1.342 31.165 32.500 0.012 0.000 1.227 34 K HN 0.947 nan 8.250 nan 0.000 0.453 35 G N 0.415 109.222 108.800 0.012 0.000 2.557 35 G HA2 0.287 4.247 3.960 0.000 0.000 0.292 35 G HA3 0.287 4.247 3.960 0.000 0.000 0.292 35 G C -0.704 174.157 174.900 -0.065 0.000 1.237 35 G CA -0.356 44.752 45.100 0.013 0.000 0.978 35 G HN 0.350 nan 8.290 nan 0.000 0.498 36 Q N -1.056 118.651 119.800 -0.155 0.000 2.237 36 Q HA 0.564 4.904 4.340 0.000 0.000 0.219 36 Q C -0.180 175.449 176.000 -0.619 0.000 0.999 36 Q CA -0.718 54.858 55.803 -0.379 0.000 0.959 36 Q CB 1.151 29.596 28.738 -0.489 0.000 1.173 36 Q HN 0.605 nan 8.270 nan 0.000 0.527 37 A N 2.039 124.502 122.820 -0.595 0.000 2.249 37 A HA 0.571 4.891 4.320 0.000 0.000 0.314 37 A C -1.277 175.927 177.584 -0.633 0.000 1.290 37 A CA -0.502 51.230 52.037 -0.507 0.000 0.893 37 A CB -0.029 18.880 19.000 -0.152 0.000 1.165 37 A HN 0.604 nan 8.150 nan 0.000 0.530 38 F N 1.100 120.939 119.950 -0.186 0.000 2.629 38 F HA 0.749 5.276 4.527 0.000 0.000 0.386 38 F C 0.801 176.563 175.800 -0.064 0.000 1.135 38 F CA -0.444 57.513 58.000 -0.072 0.000 1.116 38 F CB 1.787 40.756 39.000 -0.051 0.000 1.426 38 F HN 0.552 nan 8.300 nan 0.000 0.501 39 A N 1.256 124.258 122.820 0.304 0.000 3.007 39 A HA 0.530 4.850 4.320 0.000 0.000 0.314 39 A C -0.978 176.750 177.584 0.240 0.000 1.153 39 A CA -0.624 51.538 52.037 0.208 0.000 0.780 39 A CB 0.212 19.296 19.000 0.140 0.000 1.258 39 A HN 0.557 nan 8.150 nan 0.000 0.460 40 R N 1.074 121.677 120.500 0.172 0.000 2.446 40 R HA 0.356 4.696 4.340 0.000 0.000 0.314 40 R C -0.473 175.910 176.300 0.139 0.000 1.003 40 R CA 0.495 56.681 56.100 0.144 0.000 1.018 40 R CB 0.236 30.576 30.300 0.066 0.000 0.945 40 R HN 0.948 nan 8.270 nan 0.000 0.419 41 V N 4.044 124.057 119.914 0.165 0.000 2.789 41 V HA 0.545 4.665 4.120 0.000 0.000 0.311 41 V C -1.136 175.004 176.094 0.078 0.000 1.073 41 V CA -0.922 61.437 62.300 0.099 0.000 0.921 41 V CB 2.070 33.911 31.823 0.030 0.000 1.009 41 V HN 0.818 nan 8.190 nan 0.000 0.426 42 K N 5.723 126.148 120.400 0.041 0.000 2.213 42 K HA 0.737 5.057 4.320 0.000 0.000 0.270 42 K C -1.501 175.107 176.600 0.013 0.000 1.002 42 K CA -0.409 55.897 56.287 0.032 0.000 0.868 42 K CB 1.537 34.051 32.500 0.023 0.000 1.093 42 K HN 0.530 nan 8.250 nan 0.000 0.454 43 L N 1.248 122.494 121.223 0.038 0.000 2.303 43 L HA 0.562 4.902 4.340 0.000 0.000 0.256 43 L C -0.433 176.465 176.870 0.047 0.000 1.034 43 L CA -0.911 53.959 54.840 0.049 0.000 0.832 43 L CB 1.365 43.502 42.059 0.129 0.000 1.403 43 L HN 0.456 nan 8.230 nan 0.000 0.419 44 R N 0.691 121.191 120.500 0.001 0.000 2.337 44 R HA 0.425 4.765 4.340 0.000 0.000 0.319 44 R C -0.456 175.719 176.300 -0.209 0.000 0.954 44 R CA -0.696 55.357 56.100 -0.078 0.000 0.840 44 R CB 0.886 31.134 30.300 -0.088 0.000 1.164 44 R HN 0.598 nan 8.270 nan 0.000 0.472 45 R N 5.360 125.674 120.500 -0.311 0.000 2.498 45 R HA 0.010 4.350 4.340 0.000 0.000 0.334 45 R C 0.969 176.994 176.300 -0.458 0.000 1.106 45 R CA 0.068 55.783 56.100 -0.643 0.000 0.995 45 R CB 0.137 30.149 30.300 -0.481 0.000 0.989 45 R HN 0.772 nan 8.270 nan 0.000 0.455 46 L N 3.765 124.701 121.223 -0.477 0.000 2.129 46 L HA -0.281 4.059 4.340 0.000 0.000 0.212 46 L C 1.806 178.495 176.870 -0.301 0.000 1.087 46 L CA 1.311 55.947 54.840 -0.339 0.000 0.757 46 L CB -0.303 41.552 42.059 -0.341 0.000 0.896 46 L HN 0.694 nan 8.230 nan 0.000 0.434 47 L N -0.740 120.267 121.223 -0.359 0.000 2.240 47 L HA -0.089 4.251 4.340 0.000 0.000 0.211 47 L C 2.155 178.913 176.870 -0.187 0.000 1.106 47 L CA 1.542 56.229 54.840 -0.255 0.000 0.793 47 L CB -0.371 41.528 42.059 -0.267 0.000 0.927 47 L HN 0.408 nan 8.230 nan 0.000 0.446 48 T N -4.308 110.123 114.554 -0.204 0.000 3.182 48 T HA 0.241 4.591 4.350 0.000 0.000 0.277 48 T C 1.357 175.977 174.700 -0.134 0.000 1.013 48 T CA 0.281 62.293 62.100 -0.147 0.000 0.900 48 T CB 0.576 69.364 68.868 -0.134 0.000 1.098 48 T HN 0.355 nan 8.240 nan 0.000 0.543 49 G N 2.259 110.968 108.800 -0.151 0.000 2.256 49 G HA2 -0.330 3.630 3.960 0.000 0.000 0.279 49 G HA3 -0.330 3.630 3.960 0.000 0.000 0.279 49 G C 0.450 175.285 174.900 -0.107 0.000 0.998 49 G CA 1.146 46.171 45.100 -0.125 0.000 0.720 49 G HN 1.185 nan 8.290 nan 0.000 0.521 50 T N -2.947 111.538 114.554 -0.116 0.000 2.852 50 T HA 0.717 5.067 4.350 0.000 0.000 0.281 50 T C 0.233 174.886 174.700 -0.079 0.000 0.993 50 T CA -0.696 61.352 62.100 -0.085 0.000 0.933 50 T CB 1.563 70.386 68.868 -0.075 0.000 1.187 50 T HN 0.323 nan 8.240 nan 0.000 0.559 51 R N 0.182 120.653 120.500 -0.047 0.000 2.476 51 R HA 0.677 5.017 4.340 0.000 0.000 0.305 51 R C -1.121 175.179 176.300 0.000 0.000 0.965 51 R CA -0.737 55.348 56.100 -0.025 0.000 0.867 51 R CB 2.011 32.298 30.300 -0.021 0.000 1.176 51 R HN 0.554 nan 8.270 nan 0.000 0.447 52 V N 2.055 121.988 119.914 0.033 0.000 3.166 52 V HA 0.520 4.640 4.120 0.000 0.000 0.317 52 V C -0.919 175.210 176.094 0.058 0.000 1.136 52 V CA -0.539 61.793 62.300 0.055 0.000 1.035 52 V CB 2.373 34.261 31.823 0.109 0.000 1.110 52 V HN 0.750 nan 8.190 nan 0.000 0.450 53 E N 2.356 122.584 120.200 0.047 0.000 2.263 53 E HA 0.520 4.870 4.350 0.000 0.000 0.268 53 E C -1.606 175.024 176.600 0.049 0.000 0.884 53 E CA -0.714 55.717 56.400 0.051 0.000 0.766 53 E CB 2.282 32.000 29.700 0.030 0.000 1.196 53 E HN 0.569 nan 8.360 nan 0.000 0.416 54 K N 1.461 121.929 120.400 0.113 0.000 2.422 54 K HA 0.449 4.769 4.320 0.000 0.000 0.251 54 K C -0.973 175.764 176.600 0.229 0.000 0.933 54 K CA -0.760 55.578 56.287 0.085 0.000 0.798 54 K CB 2.425 34.919 32.500 -0.010 0.000 1.238 54 K HN 0.252 nan 8.250 nan 0.000 0.428 55 T N 2.908 117.494 114.554 0.053 0.000 2.749 55 T HA 0.453 4.803 4.350 0.000 0.000 0.287 55 T C -0.618 174.183 174.700 0.167 0.000 0.970 55 T CA -0.305 61.879 62.100 0.140 0.000 0.980 55 T CB 0.043 68.850 68.868 -0.101 0.000 0.924 55 T HN 0.214 nan 8.240 nan 0.000 0.456 56 F N 1.441 121.490 119.950 0.164 0.000 2.544 56 F HA 0.605 5.132 4.527 0.000 0.000 0.378 56 F C 0.829 176.794 175.800 0.276 0.000 1.112 56 F CA -1.457 56.664 58.000 0.201 0.000 1.115 56 F CB 0.845 39.985 39.000 0.232 0.000 1.436 56 F HN 0.152 nan 8.300 nan 0.000 0.496 57 K N -0.373 120.272 120.400 0.409 0.000 2.244 57 K HA 0.313 4.633 4.320 0.000 0.000 0.260 57 K C 0.687 177.378 176.600 0.151 0.000 0.951 57 K CA -0.304 56.104 56.287 0.202 0.000 0.826 57 K CB 1.783 34.357 32.500 0.124 0.000 1.108 57 K HN 0.492 nan 8.250 nan 0.000 0.433 58 S N 0.576 116.308 115.700 0.053 0.000 2.413 58 S HA -0.214 4.256 4.470 0.000 0.000 0.237 58 S C 1.768 176.406 174.600 0.064 0.000 1.044 58 S CA 2.351 60.587 58.200 0.060 0.000 1.024 58 S CB -0.270 62.961 63.200 0.052 0.000 0.829 58 S HN 0.873 nan 8.310 nan 0.000 0.475 59 T N -0.935 113.658 114.554 0.065 0.000 3.043 59 T HA 0.073 4.423 4.350 0.000 0.000 0.263 59 T C 0.417 175.246 174.700 0.215 0.000 1.094 59 T CA 0.086 62.244 62.100 0.096 0.000 1.127 59 T CB -0.290 68.606 68.868 0.045 0.000 0.905 59 T HN 0.091 nan 8.240 nan 0.000 0.490 60 D N 2.684 123.205 120.400 0.201 0.000 2.346 60 D HA 0.366 5.006 4.640 0.000 0.000 0.236 60 D C 0.218 176.642 176.300 0.206 0.000 1.259 60 D CA 0.525 54.662 54.000 0.227 0.000 0.898 60 D CB 0.647 41.635 40.800 0.314 0.000 1.178 60 D HN 0.586 nan 8.370 nan 0.000 0.457 61 S N -1.419 114.370 115.700 0.148 0.000 2.536 61 S HA 0.785 5.255 4.470 0.000 0.000 0.271 61 S C -1.023 173.670 174.600 0.154 0.000 1.134 61 S CA -1.059 57.131 58.200 -0.016 0.000 0.897 61 S CB 1.824 64.831 63.200 -0.322 0.000 1.094 61 S HN 0.531 nan 8.310 nan 0.000 0.473 62 A N 1.108 124.083 122.820 0.259 0.000 2.355 62 A HA 0.840 5.160 4.320 0.000 0.000 0.324 62 A C -0.380 177.322 177.584 0.197 0.000 1.117 62 A CA -0.636 51.563 52.037 0.270 0.000 0.785 62 A CB 1.270 20.463 19.000 0.322 0.000 1.254 62 A HN 0.885 nan 8.150 nan 0.000 0.453 63 E N 1.183 121.465 120.200 0.137 0.000 2.283 63 E HA 0.495 4.845 4.350 0.000 0.000 0.278 63 E C 0.648 177.324 176.600 0.128 0.000 1.027 63 E CA 0.279 56.762 56.400 0.138 0.000 0.843 63 E CB 1.054 30.818 29.700 0.107 0.000 1.062 63 E HN 0.837 nan 8.360 nan 0.000 0.401 64 G N 2.300 111.206 108.800 0.178 0.000 2.614 64 G HA2 0.449 4.409 3.960 0.000 0.000 0.239 64 G HA3 0.449 4.409 3.960 0.000 0.000 0.239 64 G C -0.723 174.233 174.900 0.094 0.000 1.240 64 G CA 0.126 45.282 45.100 0.093 0.000 0.842 64 G HN 0.652 nan 8.290 nan 0.000 0.584 65 A N 0.666 123.527 122.820 0.067 0.000 2.386 65 A HA 0.558 4.878 4.320 0.000 0.000 0.311 65 A C -0.602 177.077 177.584 0.159 0.000 1.068 65 A CA -0.628 51.507 52.037 0.162 0.000 0.743 65 A CB 1.838 20.928 19.000 0.150 0.000 1.258 65 A HN 0.571 nan 8.150 nan 0.000 0.429 66 D N 2.097 122.626 120.400 0.215 0.000 2.517 66 D HA 0.373 5.013 4.640 0.000 0.000 0.220 66 D C -0.971 175.464 176.300 0.225 0.000 1.158 66 D CA 0.366 54.454 54.000 0.147 0.000 0.992 66 D CB 0.036 40.873 40.800 0.062 0.000 1.058 66 D HN 0.096 nan 8.370 nan 0.000 0.516 67 V N 4.163 124.177 119.914 0.165 0.000 2.349 67 V HA 0.398 4.518 4.120 0.000 0.000 0.284 67 V C -0.066 176.062 176.094 0.057 0.000 1.014 67 V CA -0.837 61.545 62.300 0.137 0.000 0.826 67 V CB 1.425 33.286 31.823 0.063 0.000 1.009 67 V HN 0.355 nan 8.190 nan 0.000 0.431 68 V N 0.720 120.662 119.914 0.046 0.000 2.841 68 V HA 0.746 4.866 4.120 0.000 0.000 0.310 68 V C -0.724 175.369 176.094 -0.002 0.000 1.090 68 V CA -0.781 61.529 62.300 0.016 0.000 0.930 68 V CB 2.257 34.090 31.823 0.017 0.000 1.014 68 V HN 0.549 nan 8.190 nan 0.000 0.425 69 D N 3.044 123.436 120.400 -0.013 0.000 2.383 69 D HA 0.671 5.312 4.640 0.000 0.000 0.248 69 D C -0.287 175.999 176.300 -0.023 0.000 1.170 69 D CA -0.034 53.950 54.000 -0.026 0.000 0.977 69 D CB 1.524 42.308 40.800 -0.027 0.000 1.120 69 D HN 0.886 nan 8.370 nan 0.000 0.481 70 M N 1.334 120.914 119.600 -0.034 0.000 2.355 70 M HA 0.126 4.606 4.480 0.000 0.000 0.232 70 M C -1.856 174.428 176.300 -0.026 0.000 0.988 70 M CA -0.605 54.680 55.300 -0.025 0.000 0.931 70 M CB 0.983 33.565 32.600 -0.029 0.000 2.294 70 M HN 0.092 nan 8.290 nan 0.000 0.459 71 N N 5.264 123.962 118.700 -0.003 0.000 2.454 71 N HA 0.425 5.165 4.740 0.000 0.000 0.260 71 N C -1.219 174.309 175.510 0.029 0.000 1.218 71 N CA 0.599 53.657 53.050 0.014 0.000 0.904 71 N CB 0.654 39.157 38.487 0.027 0.000 1.065 71 N HN 0.597 nan 8.380 nan 0.000 0.462 72 L N 0.573 121.831 121.223 0.058 0.000 2.409 72 L HA 0.456 4.796 4.340 0.000 0.000 0.255 72 L C -0.024 176.978 176.870 0.221 0.000 1.027 72 L CA -0.967 53.944 54.840 0.119 0.000 0.834 72 L CB 2.297 44.413 42.059 0.096 0.000 1.426 72 L HN 0.425 nan 8.230 nan 0.000 0.411 73 T N -2.120 112.575 114.554 0.235 0.000 2.779 73 T HA 0.389 4.739 4.350 0.000 0.000 0.280 73 T C -0.731 174.111 174.700 0.238 0.000 0.987 73 T CA -0.526 61.702 62.100 0.212 0.000 0.966 73 T CB 1.084 70.003 68.868 0.085 0.000 0.933 73 T HN 0.345 nan 8.240 nan 0.000 0.442 74 Y N 3.480 123.823 120.300 0.072 0.000 2.359 74 Y HA 0.433 4.983 4.550 0.000 0.000 0.330 74 Y C 0.076 175.880 175.900 -0.160 0.000 1.143 74 Y CA -1.065 56.865 58.100 -0.284 0.000 1.318 74 Y CB 0.417 38.724 38.460 -0.254 0.000 1.234 74 Y HN 0.741 nan 8.280 nan 0.000 0.522 75 L N 5.373 125.990 121.223 -1.010 0.000 2.590 75 L HA 0.237 4.577 4.340 0.000 0.000 0.181 75 L C -0.915 175.436 176.870 -0.864 0.000 1.134 75 L CA -0.151 54.275 54.840 -0.691 0.000 0.850 75 L CB 0.169 42.058 42.059 -0.283 0.000 1.172 75 L HN 0.705 nan 8.230 nan 0.000 0.498 76 Y N -1.972 117.763 120.300 -0.941 0.000 2.713 76 Y HA 0.429 4.979 4.550 0.000 0.000 0.335 76 Y C -1.428 174.408 175.900 -0.106 0.000 1.222 76 Y CA -1.577 56.220 58.100 -0.506 0.000 1.061 76 Y CB 0.844 39.113 38.460 -0.319 0.000 1.314 76 Y HN -0.028 nan 8.280 nan 0.000 0.453 77 N N 0.035 118.824 118.700 0.149 0.000 2.272 77 N HA 0.414 5.154 4.740 0.000 0.000 0.305 77 N C -1.402 174.112 175.510 0.007 0.000 1.103 77 N CA -0.356 52.603 53.050 -0.151 0.000 0.791 77 N CB 1.848 40.003 38.487 -0.554 0.000 1.356 77 N HN 0.911 nan 8.380 nan 0.000 0.486 78 D N 1.404 121.764 120.400 -0.067 0.000 2.562 78 D HA 0.213 4.853 4.640 0.000 0.000 0.246 78 D C 0.996 177.231 176.300 -0.109 0.000 1.347 78 D CA 0.335 54.322 54.000 -0.021 0.000 0.800 78 D CB 0.039 40.903 40.800 0.106 0.000 1.111 78 D HN 0.875 nan 8.370 nan 0.000 0.508 79 G N 0.874 109.527 108.800 -0.245 0.000 2.284 79 G HA2 -0.384 3.576 3.960 0.000 0.000 0.230 79 G HA3 -0.384 3.576 3.960 0.000 0.000 0.230 79 G C 0.869 175.629 174.900 -0.233 0.000 1.021 79 G CA 0.439 45.404 45.100 -0.225 0.000 0.619 79 G HN 0.443 nan 8.290 nan 0.000 0.510 80 E N -0.873 119.193 120.200 -0.223 0.000 2.094 80 E HA 0.464 4.814 4.350 0.000 0.000 0.193 80 E C 0.235 176.466 176.600 -0.616 0.000 0.950 80 E CA 0.174 56.322 56.400 -0.419 0.000 0.842 80 E CB 0.308 29.814 29.700 -0.323 0.000 0.816 80 E HN 0.447 nan 8.360 nan 0.000 0.465 81 F N -1.303 118.687 119.950 0.066 0.000 2.650 81 F HA 0.392 4.919 4.527 0.000 0.000 0.320 81 F C -0.837 175.020 175.800 0.096 0.000 1.091 81 F CA -1.094 56.978 58.000 0.121 0.000 0.962 81 F CB 1.051 40.024 39.000 -0.045 0.000 1.363 81 F HN -0.021 nan 8.300 nan 0.000 0.482 82 W N 1.601 123.083 121.300 0.304 0.000 2.291 82 W HA 0.300 4.960 4.660 0.000 0.000 0.312 82 W C -0.829 175.738 176.519 0.081 0.000 1.061 82 W CA -0.477 57.017 57.345 0.249 0.000 1.296 82 W CB 1.058 30.661 29.460 0.239 0.000 1.223 82 W HN 0.403 nan 8.180 nan 0.000 0.421 83 H N 2.808 121.781 119.070 -0.161 0.000 2.620 83 H HA 0.304 4.860 4.556 0.000 0.000 0.313 83 H C -0.551 174.564 175.328 -0.355 0.000 1.075 83 H CA 0.295 56.161 56.048 -0.304 0.000 1.397 83 H CB 0.522 29.804 29.762 -0.799 0.000 1.446 83 H HN 0.094 nan 8.280 nan 0.000 0.493 84 F N 1.522 121.493 119.950 0.035 0.000 2.579 84 F HA 0.471 4.998 4.527 0.000 0.000 0.324 84 F C 0.124 175.922 175.800 -0.003 0.000 1.058 84 F CA -1.007 57.024 58.000 0.051 0.000 0.944 84 F CB 1.597 40.644 39.000 0.080 0.000 1.245 84 F HN 0.344 nan 8.300 nan 0.000 0.477 85 M N 2.087 121.798 119.600 0.184 0.000 2.457 85 M HA 0.415 4.895 4.480 0.000 0.000 0.300 85 M C -1.454 174.873 176.300 0.045 0.000 1.141 85 M CA -0.693 54.645 55.300 0.064 0.000 0.901 85 M CB 1.707 34.290 32.600 -0.027 0.000 1.687 85 M HN 0.562 nan 8.290 nan 0.000 0.449 86 N N 3.122 121.832 118.700 0.018 0.000 2.408 86 N HA 0.200 4.940 4.740 0.000 0.000 0.257 86 N C -0.175 175.320 175.510 -0.025 0.000 1.064 86 N CA 0.054 53.118 53.050 0.023 0.000 0.952 86 N CB 0.716 39.232 38.487 0.048 0.000 1.093 86 N HN 0.767 nan 8.380 nan 0.000 0.490 87 N N 2.882 121.571 118.700 -0.018 0.000 2.216 87 N HA -0.106 4.634 4.740 0.000 0.000 0.183 87 N C 0.765 176.362 175.510 0.144 0.000 1.017 87 N CA 0.983 54.001 53.050 -0.055 0.000 0.861 87 N CB 0.359 38.842 38.487 -0.007 0.000 0.986 87 N HN 0.642 nan 8.380 nan 0.000 0.428 88 E N 0.984 121.281 120.200 0.162 0.000 2.004 88 E HA -0.031 4.319 4.350 0.000 0.000 0.192 88 E C 1.993 178.763 176.600 0.283 0.000 0.987 88 E CA 1.023 57.547 56.400 0.207 0.000 0.822 88 E CB -1.058 28.711 29.700 0.114 0.000 0.779 88 E HN 0.195 nan 8.360 nan 0.000 0.458 89 T N 0.447 115.114 114.554 0.188 0.000 2.778 89 T HA -0.182 4.168 4.350 0.000 0.000 0.269 89 T C 0.363 175.247 174.700 0.306 0.000 1.050 89 T CA 1.316 63.521 62.100 0.174 0.000 1.137 89 T CB -0.289 68.642 68.868 0.105 0.000 0.860 89 T HN 0.189 nan 8.240 nan 0.000 0.468 90 F N 0.510 120.475 119.950 0.026 0.000 2.794 90 F HA -0.177 4.350 4.527 0.000 0.000 0.335 90 F C 0.536 176.354 175.800 0.030 0.000 0.653 90 F CA 0.320 58.337 58.000 0.028 0.000 1.266 90 F CB -1.514 37.500 39.000 0.023 0.000 1.666 90 F HN 0.244 nan 8.300 nan 0.000 0.314 91 E N 0.021 120.304 120.200 0.139 0.000 2.254 91 E HA 0.485 4.835 4.350 0.000 0.000 0.261 91 E C 0.064 176.694 176.600 0.049 0.000 1.051 91 E CA -0.791 55.661 56.400 0.086 0.000 0.902 91 E CB 0.965 30.708 29.700 0.071 0.000 1.168 91 E HN 0.163 nan 8.360 nan 0.000 0.423 92 Q N 0.807 120.632 119.800 0.042 0.000 2.248 92 Q HA 0.597 4.937 4.340 0.000 0.000 0.263 92 Q C -0.679 175.327 176.000 0.010 0.000 1.007 92 Q CA -0.671 55.155 55.803 0.038 0.000 0.877 92 Q CB 1.933 30.703 28.738 0.052 0.000 1.315 92 Q HN 0.363 nan 8.270 nan 0.000 0.454 93 L N 0.450 121.684 121.223 0.019 0.000 2.445 93 L HA 0.477 4.817 4.340 0.000 0.000 0.262 93 L C -0.762 176.081 176.870 -0.046 0.000 0.974 93 L CA -0.664 54.157 54.840 -0.031 0.000 0.822 93 L CB 2.609 44.654 42.059 -0.024 0.000 1.339 93 L HN 0.574 nan 8.230 nan 0.000 0.409 94 S N 1.067 116.651 115.700 -0.193 0.000 2.537 94 S HA 0.857 5.327 4.470 0.000 0.000 0.301 94 S C -0.545 174.023 174.600 -0.053 0.000 1.092 94 S CA -0.600 57.426 58.200 -0.291 0.000 1.048 94 S CB 2.048 64.728 63.200 -0.868 0.000 1.053 94 S HN 0.658 nan 8.310 nan 0.000 0.501 95 A N 2.051 125.008 122.820 0.228 0.000 2.393 95 A HA 0.695 5.015 4.320 0.000 0.000 0.306 95 A C -0.767 177.113 177.584 0.495 0.000 1.050 95 A CA -0.940 51.260 52.037 0.272 0.000 0.724 95 A CB 0.805 19.947 19.000 0.237 0.000 1.248 95 A HN 0.809 nan 8.150 nan 0.000 0.424 96 D N 1.316 121.950 120.400 0.390 0.000 2.432 96 D HA 0.526 5.166 4.640 0.000 0.000 0.258 96 D C 1.189 177.612 176.300 0.206 0.000 1.146 96 D CA 0.065 54.316 54.000 0.419 0.000 1.015 96 D CB 0.925 41.909 40.800 0.306 0.000 1.107 96 D HN 0.478 nan 8.370 nan 0.000 0.529 97 A N -0.105 122.863 122.820 0.248 0.000 2.032 97 A HA -0.254 4.066 4.320 0.000 0.000 0.221 97 A C 1.987 179.514 177.584 -0.095 0.000 1.165 97 A CA 1.914 53.965 52.037 0.022 0.000 0.645 97 A CB -0.875 18.242 19.000 0.194 0.000 0.807 97 A HN 0.650 nan 8.150 nan 0.000 0.453 98 K N -0.562 119.828 120.400 -0.017 0.000 2.062 98 K HA -0.018 4.302 4.320 0.000 0.000 0.205 98 K C 2.214 178.768 176.600 -0.076 0.000 1.051 98 K CA 1.031 57.297 56.287 -0.036 0.000 0.941 98 K CB -0.283 32.221 32.500 0.007 0.000 0.719 98 K HN 0.388 nan 8.250 nan 0.000 0.440 99 A N 1.466 124.246 122.820 -0.067 0.000 1.855 99 A HA -0.130 4.190 4.320 0.000 0.000 0.215 99 A C 1.991 179.468 177.584 -0.178 0.000 1.191 99 A CA 1.691 53.672 52.037 -0.093 0.000 0.613 99 A CB -0.606 18.366 19.000 -0.047 0.000 0.829 99 A HN 0.443 nan 8.150 nan 0.000 0.442 100 I N -1.675 118.713 120.570 -0.303 0.000 2.676 100 I HA 0.216 4.386 4.170 0.000 0.000 0.259 100 I C 1.767 177.668 176.117 -0.359 0.000 1.194 100 I CA 0.259 61.294 61.300 -0.442 0.000 1.473 100 I CB -1.736 35.658 38.000 -1.010 0.000 1.096 100 I HN 0.444 nan 8.210 nan 0.000 0.443 101 G N 1.607 110.231 108.800 -0.294 0.000 2.702 101 G HA2 -0.540 3.420 3.960 0.000 0.000 0.342 101 G HA3 -0.540 3.420 3.960 0.000 0.000 0.342 101 G C 0.823 175.609 174.900 -0.191 0.000 1.258 101 G CA 1.241 46.223 45.100 -0.197 0.000 0.990 101 G HN 0.540 nan 8.290 nan 0.000 0.548 102 D N 1.041 121.360 120.400 -0.134 0.000 2.328 102 D HA 0.133 4.773 4.640 0.000 0.000 0.221 102 D C 1.687 177.915 176.300 -0.121 0.000 1.072 102 D CA 0.569 54.503 54.000 -0.111 0.000 0.850 102 D CB -0.231 40.536 40.800 -0.055 0.000 0.922 102 D HN 0.306 nan 8.370 nan 0.000 0.516 103 N N -0.196 118.420 118.700 -0.140 0.000 2.230 103 N HA 0.101 4.841 4.740 0.000 0.000 0.202 103 N C 1.353 176.738 175.510 -0.209 0.000 1.119 103 N CA 0.226 53.228 53.050 -0.080 0.000 0.851 103 N CB 0.753 39.245 38.487 0.008 0.000 0.990 103 N HN 0.152 nan 8.380 nan 0.000 0.497 104 A N 2.209 124.849 122.820 -0.300 0.000 1.978 104 A HA -0.212 4.108 4.320 0.000 0.000 0.220 104 A C 2.105 179.583 177.584 -0.177 0.000 1.170 104 A CA 1.357 53.252 52.037 -0.238 0.000 0.636 104 A CB -0.364 18.581 19.000 -0.091 0.000 0.810 104 A HN 0.428 nan 8.150 nan 0.000 0.448 105 K N -1.794 118.373 120.400 -0.388 0.000 2.439 105 K HA -0.103 4.217 4.320 0.000 0.000 0.197 105 K C 0.964 177.259 176.600 -0.508 0.000 1.041 105 K CA 1.023 56.986 56.287 -0.541 0.000 0.970 105 K CB -0.308 31.681 32.500 -0.852 0.000 0.773 105 K HN 0.732 nan 8.250 nan 0.000 0.479 106 W N 1.517 122.801 121.300 -0.027 0.000 3.127 106 W HA 0.335 4.995 4.660 0.000 0.000 0.344 106 W C -0.317 176.191 176.519 -0.018 0.000 1.151 106 W CA -1.049 56.285 57.345 -0.017 0.000 1.765 106 W CB 0.458 29.897 29.460 -0.036 0.000 1.085 106 W HN -0.180 nan 8.180 nan 0.000 0.596 107 L N 2.544 123.817 121.223 0.083 0.000 2.278 107 L HA 0.324 4.664 4.340 0.000 0.000 0.287 107 L C -0.454 176.510 176.870 0.156 0.000 1.072 107 L CA -0.596 54.223 54.840 -0.034 0.000 0.819 107 L CB 0.362 42.079 42.059 -0.569 0.000 1.176 107 L HN -0.140 nan 8.230 nan 0.000 0.435 108 L N 3.962 125.356 121.223 0.286 0.000 2.349 108 L HA 0.374 4.714 4.340 0.000 0.000 0.278 108 L C -0.267 176.795 176.870 0.321 0.000 0.996 108 L CA -0.442 54.579 54.840 0.301 0.000 0.825 108 L CB 1.473 43.651 42.059 0.198 0.000 1.243 108 L HN 0.479 nan 8.230 nan 0.000 0.412 109 D N 4.637 125.175 120.400 0.231 0.000 3.450 109 D HA -0.100 4.540 4.640 0.000 0.000 0.202 109 D C 0.219 176.552 176.300 0.054 0.000 1.070 109 D CA 1.457 55.470 54.000 0.021 0.000 0.743 109 D CB 0.614 41.400 40.800 -0.023 0.000 1.157 109 D HN 0.606 nan 8.370 nan 0.000 0.557 110 Q N -0.478 119.335 119.800 0.023 0.000 2.430 110 Q HA -0.164 4.176 4.340 0.000 0.000 0.226 110 Q C -0.439 175.622 176.000 0.102 0.000 0.681 110 Q CA 1.083 56.914 55.803 0.047 0.000 1.295 110 Q CB -2.253 26.508 28.738 0.037 0.000 1.294 110 Q HN 0.705 nan 8.270 nan 0.000 0.805 111 A N 1.220 124.141 122.820 0.169 0.000 2.362 111 A HA 0.428 4.748 4.320 0.000 0.000 0.276 111 A C 0.238 177.934 177.584 0.185 0.000 1.153 111 A CA -0.074 52.069 52.037 0.178 0.000 0.813 111 A CB 0.426 19.554 19.000 0.212 0.000 1.081 111 A HN 0.145 nan 8.150 nan 0.000 0.507 112 E N 1.259 121.542 120.200 0.137 0.000 2.324 112 E HA 0.386 4.736 4.350 0.000 0.000 0.271 112 E C -0.878 175.804 176.600 0.137 0.000 1.028 112 E CA 0.240 56.717 56.400 0.128 0.000 0.890 112 E CB 0.293 30.044 29.700 0.086 0.000 1.004 112 E HN 0.627 nan 8.360 nan 0.000 0.431 113 C N 4.464 123.860 119.300 0.160 0.000 2.707 113 C HA 0.489 4.949 4.460 0.000 0.000 0.313 113 C C -0.020 174.992 174.990 0.037 0.000 1.209 113 C CA -0.914 58.178 59.018 0.124 0.000 1.635 113 C CB 0.947 28.828 27.740 0.235 0.000 2.206 113 C HN 0.706 nan 8.230 nan 0.000 0.485 114 I N 2.720 123.287 120.570 -0.006 0.000 2.269 114 I HA 0.214 4.384 4.170 0.000 0.000 0.293 114 I C -0.468 175.593 176.117 -0.093 0.000 1.106 114 I CA 0.160 61.435 61.300 -0.041 0.000 1.248 114 I CB 0.323 38.301 38.000 -0.036 0.000 1.444 114 I HN 0.366 nan 8.210 nan 0.000 0.497 115 V N 5.350 125.181 119.914 -0.139 0.000 2.364 115 V HA 0.183 4.303 4.120 0.000 0.000 0.272 115 V C 0.562 176.575 176.094 -0.135 0.000 1.036 115 V CA -0.406 61.768 62.300 -0.210 0.000 0.880 115 V CB 1.194 32.797 31.823 -0.366 0.000 0.991 115 V HN 0.608 nan 8.190 nan 0.000 0.460 116 T N 7.498 121.984 114.554 -0.112 0.000 2.749 116 T HA 0.528 4.878 4.350 0.000 0.000 0.295 116 T C -0.138 174.536 174.700 -0.043 0.000 0.936 116 T CA -0.051 62.009 62.100 -0.067 0.000 1.060 116 T CB 0.178 69.007 68.868 -0.065 0.000 0.904 116 T HN 0.363 nan 8.240 nan 0.000 0.500 117 L N 3.433 124.651 121.223 -0.009 0.000 2.307 117 L HA 0.530 4.870 4.340 0.000 0.000 0.284 117 L C -0.719 176.231 176.870 0.133 0.000 1.023 117 L CA -0.963 53.894 54.840 0.028 0.000 0.810 117 L CB 1.324 43.377 42.059 -0.011 0.000 1.231 117 L HN 0.657 nan 8.230 nan 0.000 0.423 118 W N 5.926 127.190 121.300 -0.059 0.000 2.299 118 W HA 0.370 5.030 4.660 0.000 0.000 0.319 118 W C 0.091 176.590 176.519 -0.033 0.000 1.008 118 W CA -0.877 56.441 57.345 -0.044 0.000 1.384 118 W CB 0.327 29.759 29.460 -0.045 0.000 1.220 118 W HN 0.602 nan 8.180 nan 0.000 0.402 119 N N 4.345 122.927 118.700 -0.197 0.000 2.780 119 N HA -0.183 4.557 4.740 0.000 0.000 0.247 119 N C 0.973 176.369 175.510 -0.190 0.000 1.076 119 N CA 1.804 54.671 53.050 -0.306 0.000 0.688 119 N CB -1.327 36.779 38.487 -0.635 0.000 0.957 119 N HN 1.190 nan 8.380 nan 0.000 0.551 120 G N -0.849 107.894 108.800 -0.095 0.000 2.347 120 G HA2 -0.363 3.597 3.960 0.000 0.000 0.247 120 G HA3 -0.363 3.597 3.960 0.000 0.000 0.247 120 G C -0.010 174.847 174.900 -0.071 0.000 1.037 120 G CA 0.847 45.902 45.100 -0.075 0.000 0.622 120 G HN 0.542 nan 8.290 nan 0.000 0.521 121 Q N 1.723 121.477 119.800 -0.076 0.000 2.222 121 Q HA 0.491 4.831 4.340 0.000 0.000 0.252 121 Q C -2.453 173.539 176.000 -0.014 0.000 0.926 121 Q CA -1.992 53.778 55.803 -0.054 0.000 0.899 121 Q CB 2.237 30.943 28.738 -0.053 0.000 1.250 121 Q HN 0.293 nan 8.270 nan 0.000 0.441 122 P HA 0.032 nan 4.420 nan 0.000 0.276 122 P C -0.172 177.124 177.300 -0.007 0.000 1.230 122 P CA 0.359 63.423 63.100 -0.060 0.000 0.776 122 P CB 0.573 32.189 31.700 -0.141 0.000 0.888 123 I N 0.215 120.781 120.570 -0.006 0.000 4.327 123 I HA 0.289 4.459 4.170 0.000 0.000 0.331 123 I C -0.064 176.018 176.117 -0.060 0.000 1.348 123 I CA -0.296 61.007 61.300 0.005 0.000 1.152 123 I CB 0.555 38.584 38.000 0.049 0.000 1.151 123 I HN 0.312 nan 8.210 nan 0.000 0.410 124 S N 0.161 115.807 115.700 -0.091 0.000 2.558 124 S HA 0.701 5.171 4.470 0.000 0.000 0.277 124 S C -1.204 173.310 174.600 -0.143 0.000 1.143 124 S CA -0.565 57.567 58.200 -0.113 0.000 0.865 124 S CB 2.219 65.357 63.200 -0.103 0.000 1.102 124 S HN -0.003 nan 8.310 nan 0.000 0.454 125 V N 1.863 121.691 119.914 -0.143 0.000 2.638 125 V HA 0.708 4.829 4.120 0.000 0.000 0.306 125 V C -0.438 175.606 176.094 -0.083 0.000 1.052 125 V CA -0.373 61.839 62.300 -0.148 0.000 0.885 125 V CB 2.196 33.927 31.823 -0.153 0.000 0.999 125 V HN 1.032 nan 8.190 nan 0.000 0.424 126 T N 7.362 121.879 114.554 -0.062 0.000 2.791 126 T HA 0.492 4.842 4.350 0.000 0.000 0.288 126 T C -2.631 172.070 174.700 0.001 0.000 0.999 126 T CA -1.003 61.077 62.100 -0.035 0.000 0.952 126 T CB 2.054 70.892 68.868 -0.050 0.000 0.938 126 T HN 0.508 nan 8.240 nan 0.000 0.444 127 P HA 0.431 nan 4.420 nan 0.000 0.279 127 P C -2.796 174.501 177.300 -0.005 0.000 1.276 127 P CA -1.895 61.234 63.100 0.049 0.000 0.801 127 P CB -0.208 31.551 31.700 0.097 0.000 1.127 128 P HA 0.072 nan 4.420 nan 0.000 0.269 128 P C 0.901 178.126 177.300 -0.125 0.000 1.211 128 P CA 0.351 63.442 63.100 -0.015 0.000 0.781 128 P CB 0.020 31.742 31.700 0.037 0.000 0.877 129 N N -0.193 118.406 118.700 -0.168 0.000 2.188 129 N HA -0.060 4.680 4.740 0.000 0.000 0.184 129 N C -0.200 174.847 175.510 -0.771 0.000 1.018 129 N CA 0.810 53.594 53.050 -0.444 0.000 0.858 129 N CB -0.124 38.124 38.487 -0.397 0.000 0.989 129 N HN 0.333 nan 8.380 nan 0.000 0.426 130 F N 0.421 120.308 119.950 -0.105 0.000 2.529 130 F HA 0.407 4.934 4.527 0.000 0.000 0.320 130 F C -0.165 175.593 175.800 -0.071 0.000 1.118 130 F CA -1.183 56.748 58.000 -0.114 0.000 0.915 130 F CB 1.585 40.531 39.000 -0.090 0.000 1.161 130 F HN -0.309 nan 8.300 nan 0.000 0.445 131 V N -0.671 119.291 119.914 0.080 0.000 2.823 131 V HA 0.646 4.766 4.120 0.000 0.000 0.312 131 V C -0.852 175.308 176.094 0.110 0.000 1.072 131 V CA -0.986 61.370 62.300 0.094 0.000 0.937 131 V CB 1.999 33.882 31.823 0.101 0.000 1.013 131 V HN 0.747 nan 8.190 nan 0.000 0.430 132 E N 3.619 123.886 120.200 0.111 0.000 2.081 132 E HA 0.662 5.012 4.350 0.000 0.000 0.276 132 E C -1.230 175.440 176.600 0.117 0.000 0.950 132 E CA -0.307 56.155 56.400 0.103 0.000 0.776 132 E CB 1.723 31.472 29.700 0.081 0.000 1.094 132 E HN 0.616 nan 8.360 nan 0.000 0.402 133 L N 2.558 123.859 121.223 0.131 0.000 2.386 133 L HA 0.386 4.726 4.340 0.000 0.000 0.271 133 L C 0.060 176.996 176.870 0.110 0.000 0.993 133 L CA -0.855 54.065 54.840 0.133 0.000 0.819 133 L CB 2.050 44.215 42.059 0.176 0.000 1.294 133 L HN 0.523 nan 8.230 nan 0.000 0.414 134 E N 2.884 123.137 120.200 0.089 0.000 2.354 134 E HA 0.331 4.681 4.350 0.000 0.000 0.269 134 E C -0.863 175.774 176.600 0.062 0.000 1.036 134 E CA -0.536 55.906 56.400 0.069 0.000 0.876 134 E CB 1.102 30.835 29.700 0.056 0.000 1.009 134 E HN 0.422 nan 8.360 nan 0.000 0.416 135 I N 4.821 125.420 120.570 0.049 0.000 2.395 135 I HA 0.028 4.198 4.170 0.000 0.000 0.289 135 I C 1.011 177.142 176.117 0.024 0.000 1.023 135 I CA -0.352 60.968 61.300 0.033 0.000 1.350 135 I CB 1.337 39.345 38.000 0.014 0.000 1.409 135 I HN 0.536 nan 8.210 nan 0.000 0.507 136 V N 0.393 120.318 119.914 0.020 0.000 3.556 136 V HA 0.403 4.524 4.120 0.000 0.000 0.287 136 V C -0.209 175.889 176.094 0.006 0.000 1.422 136 V CA 0.208 62.517 62.300 0.014 0.000 1.038 136 V CB 0.279 32.111 31.823 0.015 0.000 0.850 136 V HN 0.822 nan 8.190 nan 0.000 0.437 137 D N -0.854 119.547 120.400 0.002 0.000 2.812 137 D HA 0.574 5.214 4.640 0.000 0.000 0.210 137 D C -0.875 175.419 176.300 -0.010 0.000 1.260 137 D CA 0.592 54.590 54.000 -0.004 0.000 0.817 137 D CB 2.032 42.831 40.800 -0.003 0.000 1.694 137 D HN 0.266 nan 8.370 nan 0.000 0.530 138 T N 1.657 116.203 114.554 -0.014 0.000 2.800 138 T HA 0.287 4.637 4.350 0.000 0.000 0.327 138 T C -1.969 172.719 174.700 -0.021 0.000 1.838 138 T CA -0.764 61.323 62.100 -0.022 0.000 1.024 138 T CB 0.777 69.623 68.868 -0.037 0.000 1.755 138 T HN 0.335 nan 8.240 nan 0.000 0.507 139 D N 2.126 122.511 120.400 -0.025 0.000 2.332 139 D HA 0.519 5.159 4.640 0.000 0.000 0.252 139 D C -2.409 173.876 176.300 -0.025 0.000 1.050 139 D CA -1.324 52.664 54.000 -0.020 0.000 0.970 139 D CB 1.325 42.115 40.800 -0.017 0.000 1.141 139 D HN 0.264 nan 8.370 nan 0.000 0.485 152 K N 0.327 120.681 120.400 -0.076 0.000 2.259 152 K HA 0.739 5.059 4.320 0.000 0.000 0.249 152 K C -2.848 173.714 176.600 -0.063 0.000 0.942 152 K CA -1.810 54.440 56.287 -0.061 0.000 0.816 152 K CB 3.112 35.573 32.500 -0.065 0.000 1.155 152 K HN 0.370 nan 8.250 nan 0.000 0.428 153 P HA 0.155 nan 4.420 nan 0.000 0.275 153 P C -1.159 176.122 177.300 -0.032 0.000 1.228 153 P CA -0.335 62.750 63.100 -0.025 0.000 0.786 153 P CB 1.443 33.136 31.700 -0.012 0.000 0.927 154 A N 2.066 124.873 122.820 -0.020 0.000 2.475 154 A HA 0.659 4.979 4.320 0.000 0.000 0.301 154 A C -0.567 177.021 177.584 0.006 0.000 1.059 154 A CA -0.495 51.531 52.037 -0.018 0.000 0.710 154 A CB 1.160 20.138 19.000 -0.036 0.000 1.288 154 A HN 0.410 nan 8.150 nan 0.000 0.408 155 T N 2.464 117.021 114.554 0.005 0.000 2.771 155 T HA 0.511 4.861 4.350 0.000 0.000 0.281 155 T C -0.308 174.407 174.700 0.024 0.000 0.982 155 T CA -0.199 61.907 62.100 0.010 0.000 0.978 155 T CB 0.386 69.254 68.868 -0.001 0.000 0.930 155 T HN 0.369 nan 8.240 nan 0.000 0.447 156 L N 2.783 124.029 121.223 0.037 0.000 2.421 156 L HA 0.317 4.657 4.340 0.000 0.000 0.263 156 L C 2.022 178.918 176.870 0.044 0.000 1.122 156 L CA 0.140 55.017 54.840 0.061 0.000 0.804 156 L CB 0.853 42.978 42.059 0.110 0.000 1.150 156 L HN 0.824 nan 8.230 nan 0.000 0.457 157 S N -0.761 114.973 115.700 0.056 0.000 2.462 157 S HA -0.205 4.265 4.470 0.000 0.000 0.243 157 S C 1.361 175.988 174.600 0.045 0.000 1.003 157 S CA 1.515 59.744 58.200 0.048 0.000 0.970 157 S CB -0.789 62.446 63.200 0.059 0.000 0.762 157 S HN 0.853 nan 8.310 nan 0.000 0.510 158 T N -3.608 110.974 114.554 0.046 0.000 3.081 158 T HA 0.521 4.871 4.350 0.000 0.000 0.250 158 T C 1.620 176.308 174.700 -0.020 0.000 1.100 158 T CA 0.675 62.791 62.100 0.027 0.000 1.038 158 T CB -0.083 68.801 68.868 0.026 0.000 0.962 158 T HN 1.235 nan 8.240 nan 0.000 0.516 159 G N 1.162 109.947 108.800 -0.024 0.000 2.176 159 G HA2 -0.008 3.952 3.960 0.000 0.000 0.232 159 G HA3 -0.008 3.952 3.960 0.000 0.000 0.232 159 G C 0.328 175.176 174.900 -0.087 0.000 0.986 159 G CA -0.167 44.906 45.100 -0.044 0.000 0.643 159 G HN 1.131 nan 8.290 nan 0.000 0.522 160 A N -0.034 122.708 122.820 -0.130 0.000 2.462 160 A HA 0.600 4.920 4.320 0.000 0.000 0.243 160 A C 0.531 178.076 177.584 -0.065 0.000 1.076 160 A CA 0.624 52.535 52.037 -0.211 0.000 0.773 160 A CB 0.796 19.576 19.000 -0.367 0.000 1.010 160 A HN 1.179 nan 8.150 nan 0.000 0.493 161 V N 3.760 123.643 119.914 -0.051 0.000 2.333 161 V HA 0.413 4.533 4.120 0.000 0.000 0.274 161 V C -0.269 175.868 176.094 0.071 0.000 1.028 161 V CA -0.273 62.032 62.300 0.008 0.000 0.851 161 V CB 0.774 32.593 31.823 -0.006 0.000 1.000 161 V HN 0.607 nan 8.190 nan 0.000 0.456 162 V N 4.742 124.710 119.914 0.091 0.000 2.656 162 V HA 0.437 4.557 4.120 0.000 0.000 0.307 162 V C 0.072 176.202 176.094 0.059 0.000 1.051 162 V CA -1.251 61.124 62.300 0.125 0.000 0.893 162 V CB 2.131 34.073 31.823 0.198 0.000 0.999 162 V HN 0.753 nan 8.190 nan 0.000 0.426 163 K N 2.491 122.924 120.400 0.054 0.000 2.326 163 K HA 0.625 4.945 4.320 0.000 0.000 0.275 163 K C -0.428 176.140 176.600 -0.054 0.000 1.018 163 K CA -0.135 56.153 56.287 0.002 0.000 0.962 163 K CB 1.400 33.911 32.500 0.018 0.000 0.953 163 K HN 0.657 nan 8.250 nan 0.000 0.475 164 V N -0.217 119.596 119.914 -0.169 0.000 3.206 164 V HA 0.508 4.628 4.120 0.000 0.000 0.305 164 V C -2.901 172.934 176.094 -0.432 0.000 1.257 164 V CA -2.806 59.240 62.300 -0.422 0.000 1.057 164 V CB 1.629 33.155 31.823 -0.495 0.000 1.075 164 V HN 0.535 nan 8.190 nan 0.000 0.443 165 P HA 0.421 nan 4.420 nan 0.000 0.276 165 P C 1.132 178.127 177.300 -0.509 0.000 1.230 165 P CA -0.241 62.525 63.100 -0.556 0.000 0.776 165 P CB 0.624 31.791 31.700 -0.889 0.000 0.888 166 L N 2.275 123.376 121.223 -0.204 0.000 2.270 166 L HA -0.211 4.129 4.340 0.000 0.000 0.217 166 L C 1.781 178.610 176.870 -0.068 0.000 1.107 166 L CA 1.700 56.481 54.840 -0.099 0.000 0.772 166 L CB -1.013 41.050 42.059 0.006 0.000 0.902 166 L HN 0.480 nan 8.230 nan 0.000 0.439 167 F N -1.510 118.409 119.950 -0.052 0.000 2.811 167 F HA 0.287 4.814 4.527 0.000 0.000 0.301 167 F C 0.600 176.376 175.800 -0.040 0.000 1.151 167 F CA -0.622 57.357 58.000 -0.035 0.000 1.412 167 F CB -0.883 38.106 39.000 -0.019 0.000 1.113 167 F HN -0.282 nan 8.300 nan 0.000 0.579 168 V N 3.312 122.957 119.914 -0.448 0.000 2.383 168 V HA 0.317 4.437 4.120 0.000 0.000 0.275 168 V C -0.281 175.727 176.094 -0.143 0.000 1.036 168 V CA -0.620 61.501 62.300 -0.298 0.000 0.889 168 V CB 1.005 32.542 31.823 -0.477 0.000 0.985 168 V HN 0.192 nan 8.190 nan 0.000 0.459 169 Q N 2.705 122.477 119.800 -0.048 0.000 2.359 169 Q HA 0.585 4.925 4.340 0.000 0.000 0.275 169 Q C -0.091 175.901 176.000 -0.013 0.000 1.082 169 Q CA -1.075 54.712 55.803 -0.026 0.000 0.849 169 Q CB 2.553 31.293 28.738 0.004 0.000 1.377 169 Q HN 0.596 nan 8.270 nan 0.000 0.452 170 I N 0.740 121.305 120.570 -0.009 0.000 3.055 170 I HA -0.142 4.028 4.170 0.000 0.000 0.308 170 I C 1.419 177.543 176.117 0.012 0.000 1.224 170 I CA 2.050 63.351 61.300 0.001 0.000 1.443 170 I CB -0.068 37.933 38.000 0.001 0.000 1.318 170 I HN 1.003 nan 8.210 nan 0.000 0.577 171 G N 3.878 112.689 108.800 0.018 0.000 2.284 171 G HA2 -0.226 3.734 3.960 0.000 0.000 0.230 171 G HA3 -0.226 3.734 3.960 0.000 0.000 0.230 171 G C 0.215 175.134 174.900 0.032 0.000 1.021 171 G CA -0.214 44.900 45.100 0.024 0.000 0.619 171 G HN 0.639 nan 8.290 nan 0.000 0.510 172 E N 0.195 120.415 120.200 0.034 0.000 2.373 172 E HA 0.473 4.823 4.350 0.000 0.000 0.263 172 E C -0.041 176.593 176.600 0.057 0.000 1.073 172 E CA -0.286 56.143 56.400 0.048 0.000 0.894 172 E CB 1.785 31.515 29.700 0.049 0.000 1.008 172 E HN 0.145 nan 8.360 nan 0.000 0.420 173 V N 4.417 124.373 119.914 0.069 0.000 2.427 173 V HA 0.376 4.496 4.120 0.000 0.000 0.286 173 V C 0.294 176.451 176.094 0.104 0.000 1.034 173 V CA -0.330 62.018 62.300 0.080 0.000 0.893 173 V CB 0.741 32.606 31.823 0.070 0.000 0.982 173 V HN 0.486 nan 8.190 nan 0.000 0.452 174 I N 1.470 122.115 120.570 0.125 0.000 3.206 174 I HA 0.759 4.929 4.170 0.000 0.000 0.313 174 I C -0.707 175.487 176.117 0.128 0.000 1.103 174 I CA -1.187 60.216 61.300 0.171 0.000 0.985 174 I CB 2.269 40.434 38.000 0.275 0.000 1.240 174 I HN 0.528 nan 8.210 nan 0.000 0.464 175 K N 2.662 123.113 120.400 0.084 0.000 2.376 175 K HA 0.691 5.011 4.320 0.000 0.000 0.257 175 K C -1.323 175.301 176.600 0.041 0.000 0.939 175 K CA -0.693 55.624 56.287 0.050 0.000 0.809 175 K CB 2.117 34.607 32.500 -0.016 0.000 1.121 175 K HN 0.708 nan 8.250 nan 0.000 0.425 176 V N 0.236 120.187 119.914 0.061 0.000 2.864 176 V HA 0.502 4.622 4.120 0.000 0.000 0.314 176 V C -1.049 174.974 176.094 -0.117 0.000 1.073 176 V CA -0.859 61.424 62.300 -0.028 0.000 0.956 176 V CB 1.791 33.553 31.823 -0.102 0.000 1.023 176 V HN 0.857 nan 8.190 nan 0.000 0.435 177 D N 3.134 123.410 120.400 -0.206 0.000 2.393 177 D HA 0.239 4.879 4.640 0.000 0.000 0.232 177 D C 1.543 177.441 176.300 -0.670 0.000 1.192 177 D CA 0.546 54.221 54.000 -0.541 0.000 0.882 177 D CB 1.424 42.027 40.800 -0.328 0.000 1.038 177 D HN 0.956 nan 8.370 nan 0.000 0.499 178 T N 1.774 115.819 114.554 -0.848 0.000 2.897 178 T HA -0.215 4.135 4.350 0.000 0.000 0.271 178 T C 1.731 176.047 174.700 -0.639 0.000 1.084 178 T CA 0.920 62.349 62.100 -1.117 0.000 1.123 178 T CB -0.045 68.275 68.868 -0.914 0.000 0.865 178 T HN 0.295 nan 8.240 nan 0.000 0.496 179 R N 1.580 121.796 120.500 -0.473 0.000 2.075 179 R HA 0.047 4.387 4.340 0.000 0.000 0.232 179 R C 2.804 178.991 176.300 -0.188 0.000 1.126 179 R CA 1.643 57.575 56.100 -0.279 0.000 0.963 179 R CB -0.159 29.981 30.300 -0.266 0.000 0.858 179 R HN 0.668 nan 8.270 nan 0.000 0.435 180 S N -1.850 113.726 115.700 -0.206 0.000 2.540 180 S HA 0.226 4.696 4.470 0.000 0.000 0.222 180 S C 1.257 175.815 174.600 -0.071 0.000 1.008 180 S CA 0.062 58.200 58.200 -0.102 0.000 0.939 180 S CB 1.113 64.267 63.200 -0.076 0.000 0.865 180 S HN 0.422 nan 8.310 nan 0.000 0.499 181 G N 1.423 110.106 108.800 -0.196 0.000 2.249 181 G HA2 -0.248 3.712 3.960 0.000 0.000 0.273 181 G HA3 -0.248 3.712 3.960 0.000 0.000 0.273 181 G C -0.308 174.592 174.900 0.001 0.000 1.036 181 G CA 0.441 45.468 45.100 -0.122 0.000 0.824 181 G HN 0.641 nan 8.290 nan 0.000 0.504 182 E N -1.355 118.812 120.200 -0.054 0.000 2.235 182 E HA 0.489 4.839 4.350 0.000 0.000 0.265 182 E C -0.294 176.347 176.600 0.068 0.000 0.940 182 E CA -1.236 55.189 56.400 0.042 0.000 0.819 182 E CB 1.382 31.105 29.700 0.039 0.000 1.206 182 E HN 0.270 nan 8.360 nan 0.000 0.409 183 Y N 1.628 121.938 120.300 0.017 0.000 2.526 183 Y HA 0.025 4.575 4.550 0.000 0.000 0.330 183 Y C 0.224 176.144 175.900 0.033 0.000 1.156 183 Y CA 0.332 58.444 58.100 0.021 0.000 1.419 183 Y CB 0.492 38.953 38.460 0.002 0.000 1.250 183 Y HN 0.279 nan 8.280 nan 0.000 0.540 184 V N 4.030 123.548 119.914 -0.659 0.000 2.806 184 V HA 0.158 4.278 4.120 0.000 0.000 0.239 184 V C 0.324 175.909 176.094 -0.849 0.000 1.113 184 V CA 1.186 63.157 62.300 -0.548 0.000 1.137 184 V CB 0.045 31.738 31.823 -0.216 0.000 0.865 184 V HN 0.918 nan 8.190 nan 0.000 0.482 185 S N -0.740 114.367 115.700 -0.988 0.000 2.682 185 S HA 0.499 4.969 4.470 0.000 0.000 0.280 185 S C -1.162 173.421 174.600 -0.029 0.000 1.207 185 S CA -1.001 56.903 58.200 -0.493 0.000 0.987 185 S CB 1.810 64.887 63.200 -0.205 0.000 1.263 185 S HN 0.234 nan 8.310 nan 0.000 0.494 186 R N -0.326 120.251 120.500 0.129 0.000 2.787 186 R HA 0.901 5.241 4.340 0.000 0.000 0.271 186 R C -0.987 175.364 176.300 0.085 0.000 0.993 186 R CA -0.849 55.353 56.100 0.171 0.000 0.993 186 R CB 1.834 32.271 30.300 0.229 0.000 1.155 186 R HN 0.508 nan 8.270 nan 0.000 0.486 187 V N 0.000 119.962 119.914 0.081 0.000 2.409 187 V HA 0.000 4.120 4.120 0.000 0.000 0.244 187 V CA 0.000 62.331 62.300 0.051 0.000 1.235 187 V CB 0.000 31.851 31.823 0.046 0.000 1.184 187 V HN 0.000 nan 8.190 nan 0.000 0.556