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 3tmy_1_B DATA FIRST_RESID 2 DATA SEQUENCE GKRVLIVDDA AFMRMMLKDI ITKAGYEVAG EATNGREAVE KYKELKPDIV DATA SEQUENCE TMDITMPEMN GIDAIKEIMK IDPNAKIIVC SAMGQQAMVI EAIKAGAKDF DATA SEQUENCE IVKPFQPSRV VEALNKVS 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.968 3.960 0.014 0.000 0.244 2 G C 0.000 174.937 174.900 0.061 0.000 0.946 2 G CA 0.000 45.127 45.100 0.046 0.000 0.502 3 K N 0.130 120.570 120.400 0.067 0.000 2.612 3 K HA 0.244 4.572 4.320 0.014 0.000 0.199 3 K C 0.238 176.914 176.600 0.126 0.000 1.520 3 K CA -0.399 55.931 56.287 0.071 0.000 1.039 3 K CB 0.559 32.990 32.500 -0.114 0.000 1.286 3 K HN 0.265 nan 8.250 nan 0.000 0.622 4 R N 1.798 122.348 120.500 0.083 0.000 2.207 4 R HA 0.371 4.719 4.340 0.014 0.000 0.334 4 R C -0.899 175.437 176.300 0.059 0.000 1.013 4 R CA -0.654 55.480 56.100 0.056 0.000 0.858 4 R CB 1.867 32.173 30.300 0.011 0.000 1.094 4 R HN -0.045 nan 8.270 nan 0.000 0.457 5 V N 5.026 124.972 119.914 0.054 0.000 2.435 5 V HA 0.322 4.450 4.120 0.014 0.000 0.290 5 V C 0.278 176.375 176.094 0.006 0.000 1.030 5 V CA -0.808 61.502 62.300 0.016 0.000 0.881 5 V CB 1.964 33.766 31.823 -0.036 0.000 0.983 5 V HN 0.579 nan 8.190 nan 0.000 0.445 6 L N 6.112 127.347 121.223 0.019 0.000 2.282 6 L HA 0.583 4.931 4.340 0.014 0.000 0.288 6 L C -0.730 176.151 176.870 0.018 0.000 1.033 6 L CA -0.403 54.453 54.840 0.027 0.000 0.807 6 L CB 1.134 43.233 42.059 0.068 0.000 1.209 6 L HN 0.572 nan 8.230 nan 0.000 0.423 7 I N 6.049 126.622 120.570 0.005 0.000 2.312 7 I HA 0.252 4.430 4.170 0.014 0.000 0.290 7 I C -0.466 175.661 176.117 0.017 0.000 1.008 7 I CA -0.626 60.672 61.300 -0.005 0.000 1.226 7 I CB 1.697 39.681 38.000 -0.026 0.000 1.371 7 I HN 0.286 nan 8.210 nan 0.000 0.468 8 V N 5.769 125.699 119.914 0.026 0.000 2.357 8 V HA 0.531 4.660 4.120 0.014 0.000 0.284 8 V C -0.379 175.744 176.094 0.049 0.000 1.018 8 V CA -0.318 62.005 62.300 0.038 0.000 0.841 8 V CB 1.582 33.429 31.823 0.039 0.000 0.991 8 V HN 0.694 nan 8.190 nan 0.000 0.437 9 D N 2.527 122.957 120.400 0.051 0.000 2.706 9 D HA 0.129 4.777 4.640 0.014 0.000 0.227 9 D C -0.152 176.181 176.300 0.056 0.000 1.233 9 D CA -0.290 53.748 54.000 0.063 0.000 0.768 9 D CB 2.545 43.400 40.800 0.091 0.000 1.490 9 D HN 0.558 nan 8.370 nan 0.000 0.458 10 D N 0.444 120.877 120.400 0.054 0.000 2.289 10 D HA 0.099 4.747 4.640 0.014 0.000 0.207 10 D C 0.613 176.947 176.300 0.057 0.000 0.966 10 D CA 0.044 54.073 54.000 0.048 0.000 0.868 10 D CB -0.051 40.771 40.800 0.037 0.000 0.943 10 D HN 0.314 nan 8.370 nan 0.000 0.514 11 A N 0.562 123.426 122.820 0.075 0.000 2.279 11 A HA 0.624 4.953 4.320 0.014 0.000 0.306 11 A C 1.473 179.127 177.584 0.116 0.000 1.300 11 A CA 0.055 52.150 52.037 0.098 0.000 0.925 11 A CB 0.888 19.958 19.000 0.117 0.000 1.152 11 A HN 0.149 nan 8.150 nan 0.000 0.544 12 A N 2.855 125.740 122.820 0.109 0.000 1.903 12 A HA -0.191 4.137 4.320 0.014 0.000 0.219 12 A C 1.804 179.467 177.584 0.130 0.000 1.191 12 A CA 2.159 54.258 52.037 0.103 0.000 0.638 12 A CB -0.839 18.218 19.000 0.094 0.000 0.823 12 A HN 1.248 nan 8.150 nan 0.000 0.451 13 F N -0.679 119.296 119.950 0.041 0.000 2.126 13 F HA -0.211 4.325 4.527 0.015 0.000 0.299 13 F C 2.160 178.009 175.800 0.082 0.000 1.096 13 F CA 2.336 60.366 58.000 0.049 0.000 1.255 13 F CB -0.220 38.802 39.000 0.036 0.000 0.997 13 F HN 0.207 nan 8.300 nan 0.000 0.479 14 M N 0.398 120.076 119.600 0.129 0.000 2.132 14 M HA -0.119 4.369 4.480 0.014 0.000 0.263 14 M C 2.194 178.555 176.300 0.101 0.000 1.065 14 M CA 1.522 56.909 55.300 0.145 0.000 1.122 14 M CB -0.556 32.172 32.600 0.212 0.000 1.365 14 M HN 0.004 nan 8.290 nan 0.000 0.411 15 R N -1.137 119.392 120.500 0.049 0.000 2.081 15 R HA -0.158 4.190 4.340 0.014 0.000 0.235 15 R C 2.304 178.563 176.300 -0.069 0.000 1.131 15 R CA 1.587 57.689 56.100 0.003 0.000 0.960 15 R CB -0.577 29.732 30.300 0.014 0.000 0.856 15 R HN 0.431 nan 8.270 nan 0.000 0.436 16 M N 0.184 119.715 119.600 -0.114 0.000 2.067 16 M HA -0.160 4.328 4.480 0.014 0.000 0.260 16 M C 2.301 178.474 176.300 -0.212 0.000 1.069 16 M CA 1.587 56.788 55.300 -0.164 0.000 1.117 16 M CB -0.053 32.418 32.600 -0.216 0.000 1.334 16 M HN 0.159 nan 8.290 nan 0.000 0.407 17 M N -0.395 119.023 119.600 -0.304 0.000 2.108 17 M HA -0.228 4.260 4.480 0.014 0.000 0.261 17 M C 2.161 178.354 176.300 -0.179 0.000 1.066 17 M CA 1.416 56.582 55.300 -0.222 0.000 1.107 17 M CB -1.018 31.500 32.600 -0.136 0.000 1.356 17 M HN 0.311 nan 8.290 nan 0.000 0.406 18 L N 0.734 121.823 121.223 -0.224 0.000 2.156 18 L HA -0.142 4.206 4.340 0.014 0.000 0.208 18 L C 2.433 179.149 176.870 -0.258 0.000 1.095 18 L CA 1.786 56.373 54.840 -0.421 0.000 0.770 18 L CB -0.691 41.068 42.059 -0.500 0.000 0.914 18 L HN 0.231 nan 8.230 nan 0.000 0.439 19 K N -0.825 119.474 120.400 -0.168 0.000 2.057 19 K HA -0.214 4.114 4.320 0.014 0.000 0.207 19 K C 1.867 178.409 176.600 -0.096 0.000 1.049 19 K CA 1.712 57.930 56.287 -0.115 0.000 0.931 19 K CB -0.390 32.062 32.500 -0.079 0.000 0.714 19 K HN 0.361 nan 8.250 nan 0.000 0.440 20 D N 0.970 121.309 120.400 -0.102 0.000 2.137 20 D HA -0.220 4.428 4.640 0.014 0.000 0.189 20 D C 2.034 178.294 176.300 -0.065 0.000 0.998 20 D CA 2.178 56.133 54.000 -0.074 0.000 0.839 20 D CB -0.157 40.594 40.800 -0.080 0.000 0.962 20 D HN 0.308 nan 8.370 nan 0.000 0.446 21 I N 1.533 122.046 120.570 -0.095 0.000 2.118 21 I HA -0.278 3.900 4.170 0.014 0.000 0.241 21 I C 2.752 178.831 176.117 -0.065 0.000 1.070 21 I CA 1.031 62.279 61.300 -0.087 0.000 1.327 21 I CB -0.539 37.373 38.000 -0.146 0.000 1.034 21 I HN 0.166 nan 8.210 nan 0.000 0.405 22 I N -1.371 119.142 120.570 -0.095 0.000 2.394 22 I HA -0.204 3.974 4.170 0.014 0.000 0.251 22 I C 2.377 178.544 176.117 0.083 0.000 1.136 22 I CA 1.681 62.958 61.300 -0.037 0.000 1.425 22 I CB -0.708 37.205 38.000 -0.145 0.000 1.079 22 I HN 0.059 nan 8.210 nan 0.000 0.425 23 T N 1.023 115.593 114.554 0.028 0.000 2.904 23 T HA -0.071 4.287 4.350 0.014 0.000 0.267 23 T C 1.817 176.532 174.700 0.024 0.000 1.059 23 T CA 1.384 63.504 62.100 0.032 0.000 1.137 23 T CB -0.110 68.759 68.868 0.001 0.000 0.879 23 T HN 0.390 nan 8.240 nan 0.000 0.467 24 K N 0.900 121.309 120.400 0.015 0.000 2.211 24 K HA 0.118 4.446 4.320 0.014 0.000 0.203 24 K C 1.925 178.538 176.600 0.021 0.000 1.050 24 K CA 0.889 57.182 56.287 0.010 0.000 0.945 24 K CB 0.017 32.519 32.500 0.003 0.000 0.732 24 K HN 0.203 nan 8.250 nan 0.000 0.451 25 A N -0.215 122.638 122.820 0.056 0.000 2.307 25 A HA 0.291 4.619 4.320 0.014 0.000 0.218 25 A C 1.236 178.837 177.584 0.027 0.000 1.228 25 A CA 0.605 52.690 52.037 0.079 0.000 0.857 25 A CB -0.165 18.941 19.000 0.177 0.000 0.897 25 A HN 0.373 nan 8.150 nan 0.000 0.495 26 G N -2.033 106.763 108.800 -0.007 0.000 2.195 26 G HA2 -0.293 3.675 3.960 0.014 0.000 0.246 26 G HA3 -0.293 3.675 3.960 0.014 0.000 0.246 26 G C 0.089 174.889 174.900 -0.166 0.000 0.984 26 G CA 0.274 45.307 45.100 -0.110 0.000 0.633 26 G HN 0.425 nan 8.290 nan 0.000 0.525 27 Y N 1.100 121.378 120.300 -0.036 0.000 2.314 27 Y HA 0.566 5.119 4.550 0.005 0.000 0.334 27 Y C 1.030 176.908 175.900 -0.036 0.000 1.266 27 Y CA -0.095 57.983 58.100 -0.037 0.000 1.391 27 Y CB 0.658 39.091 38.460 -0.044 0.000 1.306 27 Y HN 0.159 nan 8.280 nan 0.000 0.558 28 E N 0.666 120.943 120.200 0.128 0.000 2.171 28 E HA 0.373 4.731 4.350 0.014 0.000 0.271 28 E C -1.385 175.250 176.600 0.058 0.000 0.916 28 E CA -0.752 55.684 56.400 0.059 0.000 0.774 28 E CB 1.707 31.420 29.700 0.022 0.000 1.128 28 E HN 0.293 nan 8.360 nan 0.000 0.403 29 V N 3.806 123.736 119.914 0.027 0.000 2.356 29 V HA 0.051 4.179 4.120 0.014 0.000 0.258 29 V C 1.076 177.172 176.094 0.003 0.000 1.065 29 V CA 0.260 62.566 62.300 0.009 0.000 0.935 29 V CB 0.427 32.247 31.823 -0.005 0.000 1.061 29 V HN 0.889 nan 8.190 nan 0.000 0.484 30 A N 4.185 127.007 122.820 0.002 0.000 1.933 30 A HA 0.406 4.734 4.320 0.014 0.000 0.218 30 A C 1.229 178.807 177.584 -0.009 0.000 1.175 30 A CA 1.460 53.492 52.037 -0.008 0.000 0.628 30 A CB -0.207 18.782 19.000 -0.018 0.000 0.814 30 A HN 1.214 nan 8.150 nan 0.000 0.444 31 G N -2.085 106.712 108.800 -0.004 0.000 2.322 31 G HA2 0.491 4.459 3.960 0.014 0.000 0.295 31 G HA3 0.491 4.459 3.960 0.014 0.000 0.295 31 G C -1.667 173.236 174.900 0.005 0.000 1.369 31 G CA -0.657 44.442 45.100 -0.001 0.000 0.821 31 G HN 0.188 nan 8.290 nan 0.000 0.536 32 E N -1.048 119.157 120.200 0.008 0.000 2.299 32 E HA 0.726 5.084 4.350 0.014 0.000 0.265 32 E C -0.402 176.211 176.600 0.021 0.000 0.911 32 E CA -0.888 55.520 56.400 0.013 0.000 0.789 32 E CB 2.513 32.219 29.700 0.010 0.000 1.246 32 E HN 0.930 nan 8.360 nan 0.000 0.427 33 A N 0.155 122.991 122.820 0.026 0.000 2.515 33 A HA 0.503 4.831 4.320 0.014 0.000 0.298 33 A C 0.055 177.658 177.584 0.031 0.000 1.059 33 A CA -0.566 51.489 52.037 0.031 0.000 0.698 33 A CB 1.471 20.493 19.000 0.037 0.000 1.289 33 A HN 0.664 nan 8.150 nan 0.000 0.404 34 T N -2.040 112.532 114.554 0.030 0.000 3.044 34 T HA 0.363 4.721 4.350 0.014 0.000 0.260 34 T C 0.146 174.864 174.700 0.030 0.000 1.019 34 T CA 0.560 62.678 62.100 0.032 0.000 0.921 34 T CB -0.821 68.065 68.868 0.029 0.000 1.053 34 T HN 1.231 nan 8.240 nan 0.000 0.533 35 N N -1.318 117.398 118.700 0.028 0.000 3.046 35 N HA 0.465 5.213 4.740 0.014 0.000 0.243 35 N C 1.030 176.553 175.510 0.023 0.000 1.452 35 N CA -0.405 52.659 53.050 0.024 0.000 0.882 35 N CB 0.482 38.981 38.487 0.020 0.000 1.425 35 N HN -0.075 nan 8.380 nan 0.000 0.517 36 G N -0.088 108.722 108.800 0.017 0.000 2.440 36 G HA2 -0.302 3.666 3.960 0.014 0.000 0.218 36 G HA3 -0.302 3.666 3.960 0.014 0.000 0.218 36 G C 1.219 176.128 174.900 0.015 0.000 1.154 36 G CA 1.022 46.130 45.100 0.013 0.000 0.767 36 G HN 0.666 nan 8.290 nan 0.000 0.552 37 R N 0.311 120.820 120.500 0.015 0.000 2.073 37 R HA -0.050 4.298 4.340 0.014 0.000 0.234 37 R C 2.459 178.774 176.300 0.025 0.000 1.134 37 R CA 1.706 57.817 56.100 0.017 0.000 0.952 37 R CB -0.384 29.924 30.300 0.015 0.000 0.850 37 R HN 0.493 nan 8.270 nan 0.000 0.433 38 E N -0.313 119.903 120.200 0.026 0.000 2.085 38 E HA -0.212 4.146 4.350 0.014 0.000 0.194 38 E C 1.762 178.388 176.600 0.043 0.000 0.994 38 E CA 1.235 57.654 56.400 0.031 0.000 0.801 38 E CB -0.094 29.623 29.700 0.028 0.000 0.743 38 E HN 0.490 nan 8.360 nan 0.000 0.453 39 A N 0.300 123.148 122.820 0.046 0.000 1.933 39 A HA -0.151 4.177 4.320 0.014 0.000 0.218 39 A C 2.359 179.997 177.584 0.090 0.000 1.175 39 A CA 1.440 53.515 52.037 0.065 0.000 0.628 39 A CB -0.523 18.504 19.000 0.044 0.000 0.814 39 A HN 0.221 nan 8.150 nan 0.000 0.444 40 V N 0.780 120.730 119.914 0.059 0.000 2.379 40 V HA -0.264 3.864 4.120 0.014 0.000 0.245 40 V C 2.454 178.614 176.094 0.109 0.000 1.044 40 V CA 2.216 64.558 62.300 0.070 0.000 1.036 40 V CB -0.982 30.858 31.823 0.027 0.000 0.664 40 V HN 0.842 nan 8.190 nan 0.000 0.453 41 E N 0.788 121.033 120.200 0.075 0.000 2.031 41 E HA -0.222 4.137 4.350 0.014 0.000 0.193 41 E C 2.053 178.696 176.600 0.071 0.000 0.994 41 E CA 1.169 57.608 56.400 0.066 0.000 0.800 41 E CB -0.401 29.323 29.700 0.041 0.000 0.752 41 E HN 0.505 nan 8.360 nan 0.000 0.447 42 K N 0.278 120.718 120.400 0.068 0.000 2.211 42 K HA -0.194 4.134 4.320 0.014 0.000 0.204 42 K C 2.054 178.682 176.600 0.048 0.000 1.047 42 K CA 1.281 57.596 56.287 0.047 0.000 0.935 42 K CB -0.358 32.165 32.500 0.040 0.000 0.728 42 K HN 0.244 nan 8.250 nan 0.000 0.452 43 Y N 2.267 122.569 120.300 0.005 0.000 2.242 43 Y HA -0.161 4.394 4.550 0.009 0.000 0.291 43 Y C 2.184 178.086 175.900 0.005 0.000 1.137 43 Y CA 1.455 59.558 58.100 0.005 0.000 1.181 43 Y CB 0.140 38.603 38.460 0.005 0.000 0.989 43 Y HN -0.092 nan 8.280 nan 0.000 0.527 44 K N 0.078 120.555 120.400 0.128 0.000 2.062 44 K HA -0.178 4.150 4.320 0.014 0.000 0.205 44 K C 1.928 178.513 176.600 -0.026 0.000 1.051 44 K CA 1.775 58.103 56.287 0.068 0.000 0.941 44 K CB -0.067 32.485 32.500 0.087 0.000 0.719 44 K HN 0.625 nan 8.250 nan 0.000 0.440 45 E N 0.139 120.324 120.200 -0.025 0.000 2.318 45 E HA -0.063 4.295 4.350 0.014 0.000 0.193 45 E C 1.728 178.284 176.600 -0.074 0.000 0.998 45 E CA 0.470 56.847 56.400 -0.038 0.000 0.859 45 E CB 0.043 29.732 29.700 -0.018 0.000 0.812 45 E HN 0.191 nan 8.360 nan 0.000 0.492 46 L N 0.213 121.367 121.223 -0.115 0.000 2.357 46 L HA 0.144 4.492 4.340 0.014 0.000 0.211 46 L C 0.839 177.584 176.870 -0.208 0.000 1.075 46 L CA -0.292 54.469 54.840 -0.130 0.000 0.830 46 L CB 0.124 42.120 42.059 -0.104 0.000 0.996 46 L HN 0.008 nan 8.230 nan 0.000 0.467 47 K N 1.511 121.682 120.400 -0.382 0.000 3.653 47 K HA -0.133 4.195 4.320 0.014 0.000 0.275 47 K C -2.423 173.976 176.600 -0.335 0.000 0.962 47 K CA 0.062 56.070 56.287 -0.465 0.000 0.773 47 K CB -1.142 31.220 32.500 -0.231 0.000 1.463 47 K HN 0.173 nan 8.250 nan 0.000 0.450 48 P HA 0.263 nan 4.420 nan 0.000 0.278 48 P C 0.479 177.749 177.300 -0.050 0.000 1.266 48 P CA -0.323 62.696 63.100 -0.135 0.000 0.807 48 P CB 0.596 32.256 31.700 -0.066 0.000 1.094 49 D N -0.340 120.067 120.400 0.011 0.000 2.162 49 D HA 0.097 4.745 4.640 0.014 0.000 0.203 49 D C 0.783 177.132 176.300 0.082 0.000 0.967 49 D CA 1.365 55.395 54.000 0.050 0.000 0.840 49 D CB 0.311 41.146 40.800 0.059 0.000 0.972 49 D HN 0.341 nan 8.370 nan 0.000 0.482 50 I N 0.175 120.790 120.570 0.076 0.000 2.865 50 I HA 0.246 4.424 4.170 0.014 0.000 0.302 50 I C -0.932 175.225 176.117 0.067 0.000 1.140 50 I CA -0.986 60.352 61.300 0.063 0.000 1.021 50 I CB 3.243 41.249 38.000 0.009 0.000 1.233 50 I HN -0.401 nan 8.210 nan 0.000 0.427 51 V N 1.886 121.840 119.914 0.066 0.000 2.540 51 V HA 0.506 4.634 4.120 0.014 0.000 0.302 51 V C -0.099 176.003 176.094 0.014 0.000 1.035 51 V CA -0.620 61.716 62.300 0.061 0.000 0.873 51 V CB 1.985 33.863 31.823 0.092 0.000 0.992 51 V HN 0.860 nan 8.190 nan 0.000 0.428 52 T N 2.257 116.809 114.554 -0.002 0.000 2.794 52 T HA 0.766 5.124 4.350 0.014 0.000 0.280 52 T C -0.634 174.079 174.700 0.022 0.000 0.987 52 T CA -0.564 61.530 62.100 -0.010 0.000 0.993 52 T CB 1.306 70.141 68.868 -0.055 0.000 0.939 52 T HN 0.557 nan 8.240 nan 0.000 0.449 53 M N 3.783 123.406 119.600 0.038 0.000 2.053 53 M HA 0.370 4.858 4.480 0.014 0.000 0.297 53 M C -0.694 175.641 176.300 0.058 0.000 0.921 53 M CA -0.442 54.883 55.300 0.042 0.000 0.918 53 M CB 0.982 33.598 32.600 0.026 0.000 1.499 53 M HN 0.772 nan 8.290 nan 0.000 0.422 54 D N 2.906 123.344 120.400 0.065 0.000 2.419 54 D HA 0.056 4.705 4.640 0.014 0.000 0.236 54 D C 0.642 176.968 176.300 0.045 0.000 1.165 54 D CA 0.572 54.613 54.000 0.068 0.000 0.882 54 D CB 0.803 41.645 40.800 0.069 0.000 1.201 54 D HN 0.684 nan 8.370 nan 0.000 0.443 55 I N 0.369 120.962 120.570 0.038 0.000 2.522 55 I HA -0.062 4.116 4.170 0.014 0.000 0.240 55 I C 0.985 177.111 176.117 0.015 0.000 1.078 55 I CA 0.371 61.684 61.300 0.020 0.000 1.422 55 I CB -0.270 37.736 38.000 0.011 0.000 1.188 55 I HN 0.291 nan 8.210 nan 0.000 0.442 56 T N 4.591 119.154 114.554 0.014 0.000 2.751 56 T HA 0.403 4.762 4.350 0.014 0.000 0.290 56 T C -0.244 174.465 174.700 0.016 0.000 0.919 56 T CA 0.574 62.681 62.100 0.010 0.000 1.136 56 T CB -0.120 68.751 68.868 0.006 0.000 0.875 56 T HN 0.102 nan 8.240 nan 0.000 0.532 57 M N 3.927 123.535 119.600 0.013 0.000 2.682 57 M HA 0.407 4.895 4.480 0.014 0.000 0.272 57 M C -2.577 173.730 176.300 0.012 0.000 1.232 57 M CA -2.065 53.245 55.300 0.017 0.000 0.849 57 M CB 2.611 35.224 32.600 0.021 0.000 1.695 57 M HN 0.237 nan 8.290 nan 0.000 0.481 58 P HA 0.386 nan 4.420 nan 0.000 0.280 58 P C -0.330 176.977 177.300 0.010 0.000 1.272 58 P CA 0.031 63.138 63.100 0.011 0.000 0.819 58 P CB 0.815 32.523 31.700 0.012 0.000 1.122 59 E N -1.763 118.442 120.200 0.008 0.000 4.609 59 E HA -0.265 4.093 4.350 0.014 0.000 0.178 59 E C 0.282 176.886 176.600 0.007 0.000 1.274 59 E CA 1.739 58.144 56.400 0.008 0.000 2.344 59 E CB -1.149 28.557 29.700 0.010 0.000 1.833 59 E HN 0.607 nan 8.360 nan 0.000 0.404 60 M N 1.443 121.048 119.600 0.008 0.000 2.322 60 M HA 0.240 4.728 4.480 0.014 0.000 0.285 60 M C -1.168 175.135 176.300 0.006 0.000 1.119 60 M CA -0.519 54.784 55.300 0.005 0.000 0.953 60 M CB 1.610 34.213 32.600 0.005 0.000 1.701 60 M HN 0.190 nan 8.290 nan 0.000 0.479 61 N N 2.818 121.520 118.700 0.003 0.000 2.379 61 N HA 0.444 5.192 4.740 0.014 0.000 0.260 61 N C 0.873 176.384 175.510 0.002 0.000 1.254 61 N CA 0.276 53.328 53.050 0.004 0.000 0.958 61 N CB 0.361 38.848 38.487 0.000 0.000 1.208 61 N HN 0.685 nan 8.380 nan 0.000 0.532 62 G N 0.156 108.959 108.800 0.005 0.000 2.491 62 G HA2 -0.235 3.733 3.960 0.014 0.000 0.218 62 G HA3 -0.235 3.733 3.960 0.014 0.000 0.218 62 G C 1.334 176.231 174.900 -0.006 0.000 1.180 62 G CA 1.237 46.340 45.100 0.004 0.000 0.774 62 G HN 0.642 nan 8.290 nan 0.000 0.562 63 I N 0.942 121.507 120.570 -0.008 0.000 2.226 63 I HA -0.122 4.056 4.170 0.014 0.000 0.245 63 I C 2.165 178.271 176.117 -0.018 0.000 1.100 63 I CA 1.218 62.510 61.300 -0.014 0.000 1.374 63 I CB -0.244 37.747 38.000 -0.015 0.000 1.057 63 I HN 0.017 nan 8.210 nan 0.000 0.413 64 D N 1.134 121.525 120.400 -0.014 0.000 2.178 64 D HA -0.107 4.542 4.640 0.014 0.000 0.202 64 D C 2.287 178.574 176.300 -0.021 0.000 0.974 64 D CA 1.517 55.508 54.000 -0.016 0.000 0.841 64 D CB -0.050 40.744 40.800 -0.010 0.000 0.953 64 D HN 0.383 nan 8.370 nan 0.000 0.478 65 A N 0.728 123.535 122.820 -0.021 0.000 1.897 65 A HA -0.081 4.247 4.320 0.014 0.000 0.215 65 A C 2.362 179.912 177.584 -0.057 0.000 1.181 65 A CA 0.582 52.601 52.037 -0.031 0.000 0.620 65 A CB -0.625 18.363 19.000 -0.019 0.000 0.821 65 A HN 0.140 nan 8.150 nan 0.000 0.443 66 I N -0.381 120.159 120.570 -0.050 0.000 2.118 66 I HA -0.343 3.836 4.170 0.014 0.000 0.241 66 I C 2.543 178.618 176.117 -0.071 0.000 1.070 66 I CA 1.908 63.169 61.300 -0.065 0.000 1.327 66 I CB -0.308 37.667 38.000 -0.041 0.000 1.034 66 I HN 0.303 nan 8.210 nan 0.000 0.405 67 K N 0.260 120.631 120.400 -0.048 0.000 2.020 67 K HA -0.274 4.054 4.320 0.014 0.000 0.212 67 K C 2.112 178.682 176.600 -0.051 0.000 1.050 67 K CA 1.868 58.129 56.287 -0.043 0.000 0.929 67 K CB -0.158 32.325 32.500 -0.029 0.000 0.714 67 K HN 0.108 nan 8.250 nan 0.000 0.443 68 E N 0.873 121.042 120.200 -0.052 0.000 2.023 68 E HA -0.163 4.195 4.350 0.014 0.000 0.196 68 E C 1.804 178.353 176.600 -0.086 0.000 1.003 68 E CA 1.382 57.751 56.400 -0.051 0.000 0.809 68 E CB -0.185 29.491 29.700 -0.041 0.000 0.755 68 E HN 0.228 nan 8.360 nan 0.000 0.449 69 I N -0.086 120.399 120.570 -0.143 0.000 2.208 69 I HA -0.289 3.889 4.170 0.014 0.000 0.245 69 I C 2.080 178.071 176.117 -0.210 0.000 1.097 69 I CA 0.892 62.031 61.300 -0.268 0.000 1.363 69 I CB -0.225 37.505 38.000 -0.450 0.000 1.051 69 I HN 0.209 nan 8.210 nan 0.000 0.413 70 M N 0.070 119.585 119.600 -0.141 0.000 2.358 70 M HA -0.185 4.303 4.480 0.014 0.000 0.264 70 M C 2.064 178.328 176.300 -0.061 0.000 1.064 70 M CA 1.537 56.781 55.300 -0.094 0.000 1.093 70 M CB -1.073 31.491 32.600 -0.061 0.000 1.401 70 M HN 0.200 nan 8.290 nan 0.000 0.440 71 K N 0.310 120.677 120.400 -0.055 0.000 1.991 71 K HA -0.042 4.286 4.320 0.014 0.000 0.207 71 K C 1.975 178.566 176.600 -0.015 0.000 1.045 71 K CA 1.060 57.330 56.287 -0.028 0.000 0.937 71 K CB -0.173 32.314 32.500 -0.021 0.000 0.720 71 K HN 0.143 nan 8.250 nan 0.000 0.438 72 I N 0.944 121.503 120.570 -0.017 0.000 2.145 72 I HA -0.275 3.903 4.170 0.014 0.000 0.244 72 I C 0.667 176.814 176.117 0.049 0.000 1.075 72 I CA 1.271 62.587 61.300 0.026 0.000 1.332 72 I CB -0.032 38.001 38.000 0.055 0.000 1.033 72 I HN 0.220 nan 8.210 nan 0.000 0.410 73 D N -0.952 119.459 120.400 0.019 0.000 2.386 73 D HA 0.191 4.839 4.640 0.014 0.000 0.247 73 D C -2.104 174.202 176.300 0.010 0.000 1.336 73 D CA -2.081 51.954 54.000 0.058 0.000 0.976 73 D CB 1.436 42.356 40.800 0.200 0.000 1.257 73 D HN -0.186 nan 8.370 nan 0.000 0.570 74 P HA -0.002 nan 4.420 nan 0.000 0.228 74 P C 0.210 177.518 177.300 0.013 0.000 1.151 74 P CA 0.649 63.752 63.100 0.004 0.000 0.770 74 P CB 0.302 32.007 31.700 0.009 0.000 0.786 75 N N -0.766 117.953 118.700 0.032 0.000 2.234 75 N HA 0.178 4.926 4.740 0.014 0.000 0.227 75 N C 0.345 175.890 175.510 0.058 0.000 1.151 75 N CA -0.181 52.892 53.050 0.039 0.000 0.865 75 N CB 0.544 39.055 38.487 0.041 0.000 1.066 75 N HN 0.027 nan 8.380 nan 0.000 0.515 76 A N 1.341 124.192 122.820 0.051 0.000 2.540 76 A HA 0.124 4.452 4.320 0.014 0.000 0.239 76 A C 0.266 177.871 177.584 0.036 0.000 1.061 76 A CA 0.398 52.470 52.037 0.059 0.000 0.758 76 A CB 0.219 19.159 19.000 -0.101 0.000 0.991 76 A HN 0.125 nan 8.150 nan 0.000 0.502 77 K N 2.177 122.616 120.400 0.066 0.000 2.404 77 K HA 0.519 4.847 4.320 0.014 0.000 0.257 77 K C -1.244 175.377 176.600 0.036 0.000 1.026 77 K CA 0.268 56.582 56.287 0.045 0.000 0.951 77 K CB 1.130 33.661 32.500 0.053 0.000 1.203 77 K HN 0.636 nan 8.250 nan 0.000 0.446 78 I N 4.495 125.074 120.570 0.015 0.000 2.406 78 I HA 0.393 4.572 4.170 0.014 0.000 0.290 78 I C -0.465 175.664 176.117 0.019 0.000 0.999 78 I CA -0.887 60.419 61.300 0.010 0.000 1.124 78 I CB 1.437 39.429 38.000 -0.012 0.000 1.289 78 I HN 0.371 nan 8.210 nan 0.000 0.441 79 I N 6.546 127.125 120.570 0.016 0.000 2.378 79 I HA 0.337 4.515 4.170 0.014 0.000 0.291 79 I C -0.292 175.857 176.117 0.053 0.000 0.992 79 I CA -0.718 60.599 61.300 0.027 0.000 1.154 79 I CB 2.117 40.109 38.000 -0.014 0.000 1.315 79 I HN 0.258 nan 8.210 nan 0.000 0.448 80 V N 6.551 126.527 119.914 0.103 0.000 2.539 80 V HA 0.374 4.502 4.120 0.014 0.000 0.292 80 V C -0.570 175.620 176.094 0.160 0.000 1.045 80 V CA -0.235 62.134 62.300 0.116 0.000 0.945 80 V CB 1.288 33.175 31.823 0.107 0.000 0.993 80 V HN 0.887 nan 8.190 nan 0.000 0.464 81 C N 5.658 125.044 119.300 0.143 0.000 2.303 81 C HA 0.776 5.244 4.460 0.014 0.000 0.326 81 C C 0.368 175.436 174.990 0.131 0.000 1.285 81 C CA -0.764 58.365 59.018 0.186 0.000 1.675 81 C CB 0.079 27.970 27.740 0.252 0.000 2.289 81 C HN 0.966 nan 8.230 nan 0.000 0.512 82 S N 1.811 117.588 115.700 0.129 0.000 2.607 82 S HA 0.895 5.373 4.470 0.014 0.000 0.303 82 S C -0.408 174.207 174.600 0.026 0.000 1.086 82 S CA -0.588 57.649 58.200 0.063 0.000 0.995 82 S CB 1.558 64.785 63.200 0.045 0.000 1.084 82 S HN 1.107 nan 8.310 nan 0.000 0.507 83 A N 1.681 124.499 122.820 -0.003 0.000 2.279 83 A HA 0.698 5.026 4.320 0.014 0.000 0.303 83 A C 0.163 177.740 177.584 -0.011 0.000 1.108 83 A CA -0.876 51.146 52.037 -0.025 0.000 0.830 83 A CB 0.001 18.985 19.000 -0.028 0.000 1.106 83 A HN 0.878 nan 8.150 nan 0.000 0.493 84 M N 0.634 120.226 119.600 -0.013 0.000 2.250 84 M HA 0.362 4.850 4.480 0.014 0.000 0.325 84 M C 1.380 177.672 176.300 -0.013 0.000 1.084 84 M CA 2.230 57.527 55.300 -0.004 0.000 1.161 84 M CB 0.313 32.912 32.600 -0.002 0.000 1.481 84 M HN 1.403 nan 8.290 nan 0.000 0.449 85 G N 0.858 109.648 108.800 -0.016 0.000 2.175 85 G HA2 -0.229 3.739 3.960 0.014 0.000 0.244 85 G HA3 -0.229 3.739 3.960 0.014 0.000 0.244 85 G C 0.296 175.177 174.900 -0.031 0.000 0.982 85 G CA -0.021 45.066 45.100 -0.022 0.000 0.641 85 G HN 0.708 nan 8.290 nan 0.000 0.527 86 Q N -0.525 119.251 119.800 -0.040 0.000 2.165 86 Q HA 0.304 4.652 4.340 0.014 0.000 0.245 86 Q C 1.833 177.778 176.000 -0.091 0.000 0.841 86 Q CA -0.263 55.508 55.803 -0.053 0.000 1.078 86 Q CB 0.355 29.068 28.738 -0.040 0.000 1.169 86 Q HN 0.618 nan 8.270 nan 0.000 0.475 87 Q N 0.484 120.225 119.800 -0.099 0.000 2.135 87 Q HA -0.203 4.145 4.340 0.014 0.000 0.204 87 Q C 1.895 177.809 176.000 -0.144 0.000 0.981 87 Q CA 1.512 57.226 55.803 -0.149 0.000 0.856 87 Q CB 0.077 28.744 28.738 -0.118 0.000 0.902 87 Q HN 0.502 nan 8.270 nan 0.000 0.425 88 A N 0.624 123.387 122.820 -0.094 0.000 1.858 88 A HA -0.201 4.127 4.320 0.014 0.000 0.216 88 A C 2.019 179.554 177.584 -0.082 0.000 1.190 88 A CA 1.442 53.433 52.037 -0.077 0.000 0.617 88 A CB -0.519 18.449 19.000 -0.052 0.000 0.827 88 A HN 0.332 nan 8.150 nan 0.000 0.443 89 M N -0.623 118.931 119.600 -0.077 0.000 2.213 89 M HA -0.130 4.358 4.480 0.014 0.000 0.263 89 M C 2.107 178.354 176.300 -0.090 0.000 1.062 89 M CA 1.189 56.448 55.300 -0.068 0.000 1.105 89 M CB -0.459 32.111 32.600 -0.051 0.000 1.385 89 M HN 0.284 nan 8.290 nan 0.000 0.417 90 V N 0.815 120.641 119.914 -0.147 0.000 2.343 90 V HA -0.274 3.855 4.120 0.014 0.000 0.247 90 V C 2.208 178.194 176.094 -0.180 0.000 1.051 90 V CA 1.683 63.853 62.300 -0.217 0.000 1.036 90 V CB -0.543 30.994 31.823 -0.478 0.000 0.654 90 V HN 0.442 nan 8.190 nan 0.000 0.451 91 I N -0.389 120.084 120.570 -0.162 0.000 2.226 91 I HA -0.201 3.977 4.170 0.014 0.000 0.245 91 I C 2.649 178.727 176.117 -0.065 0.000 1.100 91 I CA 1.237 62.473 61.300 -0.107 0.000 1.374 91 I CB -0.449 37.499 38.000 -0.087 0.000 1.057 91 I HN 0.296 nan 8.210 nan 0.000 0.413 92 E N 1.122 121.286 120.200 -0.060 0.000 2.085 92 E HA -0.207 4.151 4.350 0.014 0.000 0.194 92 E C 2.248 178.828 176.600 -0.032 0.000 0.994 92 E CA 1.644 58.020 56.400 -0.040 0.000 0.801 92 E CB -0.358 29.319 29.700 -0.038 0.000 0.743 92 E HN 0.491 nan 8.360 nan 0.000 0.453 93 A N 0.425 123.224 122.820 -0.035 0.000 1.898 93 A HA -0.104 4.224 4.320 0.014 0.000 0.216 93 A C 2.360 179.940 177.584 -0.007 0.000 1.181 93 A CA 1.175 53.201 52.037 -0.018 0.000 0.620 93 A CB -0.581 18.413 19.000 -0.009 0.000 0.819 93 A HN 0.241 nan 8.150 nan 0.000 0.442 94 I N -0.666 119.899 120.570 -0.008 0.000 2.286 94 I HA -0.262 3.916 4.170 0.014 0.000 0.248 94 I C 2.420 178.538 176.117 0.003 0.000 1.115 94 I CA 1.503 62.810 61.300 0.011 0.000 1.392 94 I CB -0.280 37.737 38.000 0.028 0.000 1.065 94 I HN 0.278 nan 8.210 nan 0.000 0.418 95 K N 1.029 121.424 120.400 -0.009 0.000 2.057 95 K HA -0.115 4.213 4.320 0.014 0.000 0.207 95 K C 2.163 178.757 176.600 -0.009 0.000 1.049 95 K CA 1.505 57.786 56.287 -0.009 0.000 0.931 95 K CB -0.258 32.233 32.500 -0.014 0.000 0.714 95 K HN 0.295 nan 8.250 nan 0.000 0.440 96 A N -0.226 122.586 122.820 -0.012 0.000 2.172 96 A HA 0.042 4.370 4.320 0.014 0.000 0.216 96 A C 1.566 179.140 177.584 -0.016 0.000 1.154 96 A CA 1.555 53.582 52.037 -0.016 0.000 0.701 96 A CB -0.285 18.703 19.000 -0.020 0.000 0.789 96 A HN 0.485 nan 8.150 nan 0.000 0.465 97 G N -2.854 105.941 108.800 -0.008 0.000 2.367 97 G HA2 0.248 4.216 3.960 0.014 0.000 0.181 97 G HA3 0.248 4.216 3.960 0.014 0.000 0.181 97 G C 0.468 175.369 174.900 0.001 0.000 1.000 97 G CA 0.086 45.181 45.100 -0.007 0.000 0.693 97 G HN 1.397 nan 8.290 nan 0.000 0.480 98 A N 0.584 123.409 122.820 0.008 0.000 2.492 98 A HA 0.558 4.886 4.320 0.014 0.000 0.236 98 A C 1.400 179.008 177.584 0.040 0.000 1.078 98 A CA 1.069 53.120 52.037 0.024 0.000 0.773 98 A CB 0.352 19.377 19.000 0.041 0.000 1.023 98 A HN 0.190 nan 8.150 nan 0.000 0.504 99 K N -0.167 120.260 120.400 0.044 0.000 2.323 99 K HA 0.128 4.456 4.320 0.014 0.000 0.197 99 K C -0.297 176.342 176.600 0.065 0.000 1.043 99 K CA 0.654 56.968 56.287 0.044 0.000 0.997 99 K CB 0.182 32.697 32.500 0.026 0.000 0.807 99 K HN 0.828 nan 8.250 nan 0.000 0.497 100 D N -1.087 119.370 120.400 0.096 0.000 2.913 100 D HA 0.181 4.829 4.640 0.014 0.000 0.293 100 D C -1.695 174.706 176.300 0.169 0.000 1.238 100 D CA -0.669 53.398 54.000 0.111 0.000 0.738 100 D CB 0.591 41.379 40.800 -0.021 0.000 1.254 100 D HN -0.128 nan 8.370 nan 0.000 0.429 101 F N 0.209 120.164 119.950 0.009 0.000 2.629 101 F HA 0.804 5.338 4.527 0.012 0.000 0.316 101 F C -0.928 174.892 175.800 0.032 0.000 1.081 101 F CA -1.096 56.916 58.000 0.020 0.000 0.954 101 F CB 1.167 40.179 39.000 0.019 0.000 1.337 101 F HN 0.353 nan 8.300 nan 0.000 0.474 102 I N 0.544 121.177 120.570 0.105 0.000 2.730 102 I HA 0.837 5.015 4.170 0.014 0.000 0.298 102 I C -1.807 174.450 176.117 0.234 0.000 1.089 102 I CA -1.203 60.144 61.300 0.078 0.000 1.041 102 I CB 2.049 40.110 38.000 0.101 0.000 1.235 102 I HN 0.545 nan 8.210 nan 0.000 0.423 103 V N 4.213 124.238 119.914 0.185 0.000 2.630 103 V HA 0.459 4.587 4.120 0.014 0.000 0.305 103 V C 0.096 176.179 176.094 -0.017 0.000 1.046 103 V CA -0.733 61.642 62.300 0.125 0.000 0.934 103 V CB 1.995 33.892 31.823 0.122 0.000 1.003 103 V HN 0.736 nan 8.190 nan 0.000 0.451 104 K N 3.684 123.987 120.400 -0.161 0.000 2.110 104 K HA 0.538 4.866 4.320 0.014 0.000 0.263 104 K C -2.579 173.898 176.600 -0.205 0.000 0.975 104 K CA -1.530 54.509 56.287 -0.413 0.000 0.895 104 K CB 0.782 32.990 32.500 -0.487 0.000 1.060 104 K HN 0.430 nan 8.250 nan 0.000 0.448 105 P HA 0.086 nan 4.420 nan 0.000 0.275 105 P C -0.789 176.372 177.300 -0.232 0.000 1.228 105 P CA -0.301 62.630 63.100 -0.281 0.000 0.786 105 P CB 0.288 31.932 31.700 -0.093 0.000 0.927 106 F N 0.341 120.308 119.950 0.027 0.000 2.563 106 F HA 0.099 4.634 4.527 0.013 0.000 0.363 106 F C 1.476 177.277 175.800 0.003 0.000 1.123 106 F CA 0.551 58.555 58.000 0.006 0.000 1.307 106 F CB -0.116 38.876 39.000 -0.013 0.000 1.115 106 F HN 0.256 nan 8.300 nan 0.000 0.592 107 Q N 4.851 124.783 119.800 0.220 0.000 2.466 107 Q HA 0.207 4.555 4.340 0.014 0.000 0.242 107 Q C -1.643 174.405 176.000 0.080 0.000 1.046 107 Q CA -1.886 53.983 55.803 0.111 0.000 0.841 107 Q CB 1.401 30.180 28.738 0.068 0.000 1.193 107 Q HN 0.268 nan 8.270 nan 0.000 0.508 108 P HA -0.322 nan 4.420 nan 0.000 0.217 108 P C 1.156 178.454 177.300 -0.003 0.000 1.162 108 P CA 1.895 65.004 63.100 0.015 0.000 0.901 108 P CB 0.108 31.817 31.700 0.014 0.000 0.793 109 S N -0.329 115.375 115.700 0.007 0.000 2.370 109 S HA -0.184 4.294 4.470 0.014 0.000 0.226 109 S C 1.984 176.577 174.600 -0.012 0.000 1.033 109 S CA 0.955 59.154 58.200 -0.000 0.000 1.011 109 S CB -1.037 62.166 63.200 0.004 0.000 0.852 109 S HN 0.023 nan 8.310 nan 0.000 0.457 110 R N 1.114 121.608 120.500 -0.011 0.000 2.096 110 R HA 0.056 4.404 4.340 0.014 0.000 0.235 110 R C 2.397 178.666 176.300 -0.052 0.000 1.127 110 R CA 1.134 57.215 56.100 -0.031 0.000 0.968 110 R CB -1.512 28.773 30.300 -0.025 0.000 0.861 110 R HN 0.472 nan 8.270 nan 0.000 0.440 111 V N 0.552 120.437 119.914 -0.048 0.000 2.307 111 V HA -0.152 3.976 4.120 0.014 0.000 0.245 111 V C 2.463 178.484 176.094 -0.122 0.000 1.045 111 V CA 1.506 63.744 62.300 -0.104 0.000 1.024 111 V CB -0.576 31.152 31.823 -0.158 0.000 0.651 111 V HN 0.089 nan 8.190 nan 0.000 0.449 112 V N -0.462 119.405 119.914 -0.078 0.000 2.515 112 V HA -0.205 3.923 4.120 0.014 0.000 0.250 112 V C 2.485 178.571 176.094 -0.013 0.000 1.058 112 V CA 2.016 64.293 62.300 -0.039 0.000 1.064 112 V CB -0.197 31.636 31.823 0.017 0.000 0.675 112 V HN 0.614 nan 8.190 nan 0.000 0.461 113 E N -0.042 120.143 120.200 -0.025 0.000 2.038 113 E HA -0.222 4.137 4.350 0.014 0.000 0.195 113 E C 2.257 178.833 176.600 -0.041 0.000 1.000 113 E CA 1.526 57.913 56.400 -0.023 0.000 0.803 113 E CB -0.300 29.378 29.700 -0.036 0.000 0.750 113 E HN 0.668 nan 8.360 nan 0.000 0.448 114 A N 0.913 123.687 122.820 -0.076 0.000 1.898 114 A HA -0.160 4.168 4.320 0.014 0.000 0.216 114 A C 2.092 179.623 177.584 -0.088 0.000 1.181 114 A CA 0.908 52.890 52.037 -0.092 0.000 0.620 114 A CB -0.418 18.508 19.000 -0.124 0.000 0.819 114 A HN 0.128 nan 8.150 nan 0.000 0.442 115 L N 0.596 121.739 121.223 -0.133 0.000 2.012 115 L HA -0.196 4.152 4.340 0.014 0.000 0.210 115 L C 2.087 178.946 176.870 -0.019 0.000 1.073 115 L CA 1.991 56.713 54.840 -0.197 0.000 0.748 115 L CB -1.521 40.233 42.059 -0.508 0.000 0.891 115 L HN 0.503 nan 8.230 nan 0.000 0.431 116 N N -0.921 117.818 118.700 0.065 0.000 2.069 116 N HA -0.258 4.491 4.740 0.014 0.000 0.191 116 N C 1.835 177.385 175.510 0.066 0.000 1.031 116 N CA 1.302 54.429 53.050 0.129 0.000 0.852 116 N CB -0.078 38.469 38.487 0.101 0.000 1.018 116 N HN 0.303 nan 8.380 nan 0.000 0.423 117 K N 1.148 121.563 120.400 0.025 0.000 2.001 117 K HA -0.146 4.182 4.320 0.014 0.000 0.214 117 K C 1.931 178.541 176.600 0.017 0.000 1.050 117 K CA 1.215 57.509 56.287 0.012 0.000 0.934 117 K CB -0.419 32.075 32.500 -0.009 0.000 0.718 117 K HN -0.046 nan 8.250 nan 0.000 0.443 118 V N 1.542 121.462 119.914 0.009 0.000 2.660 118 V HA -0.196 3.932 4.120 0.014 0.000 0.257 118 V C 0.794 176.908 176.094 0.033 0.000 1.088 118 V CA 1.441 63.749 62.300 0.014 0.000 1.106 118 V CB -0.261 31.561 31.823 -0.001 0.000 0.686 118 V HN 0.372 nan 8.190 nan 0.000 0.481 119 S N 0.000 115.731 115.700 0.052 0.000 2.498 119 S HA 0.000 4.478 4.470 0.014 0.000 0.327 119 S CA 0.000 58.242 58.200 0.069 0.000 1.107 119 S CB 0.000 63.275 63.200 0.125 0.000 0.593 119 S HN 0.000 nan 8.310 nan 0.000 0.517