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 2be7_1_F DATA FIRST_RESID 15 DATA SEQUENCE YVIDHIPSGQ GVKILKLFSL TDTKQRVTVG FNLXXXXXXX KDLIKVENTE DATA SEQUENCE ITKSQANQLA LLAPNATINI IENFKVTDKH SLTLPNEVEN VFPCPNSNCI DATA SEQUENCE THGEPVTSSF SIKXXXXNIG LKCKYCEKTF SKDIVT 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 15 Y HA 0.000 nan 4.550 nan 0.000 0.201 15 Y C 0.000 175.879 175.900 -0.035 0.000 1.272 15 Y CA 0.000 58.082 58.100 -0.030 0.000 1.940 15 Y CB 0.000 38.440 38.460 -0.034 0.000 1.050 16 V N 1.756 121.752 119.914 0.136 0.000 2.777 16 V HA 0.749 4.869 4.120 0.000 0.000 0.306 16 V C -1.241 174.902 176.094 0.082 0.000 1.112 16 V CA -1.330 60.994 62.300 0.041 0.000 0.917 16 V CB 1.998 33.812 31.823 -0.014 0.000 1.018 16 V HN 0.764 nan 8.190 nan 0.000 0.426 17 I N 4.056 124.661 120.570 0.058 0.000 2.312 17 I HA 0.615 4.785 4.170 0.000 0.000 0.290 17 I C 0.554 176.669 176.117 -0.003 0.000 1.008 17 I CA -0.036 61.285 61.300 0.034 0.000 1.226 17 I CB 1.148 39.168 38.000 0.033 0.000 1.371 17 I HN 0.853 nan 8.210 nan 0.000 0.468 18 D N 1.865 122.262 120.400 -0.004 0.000 2.442 18 D HA 0.565 5.205 4.640 0.000 0.000 0.254 18 D C 0.797 177.092 176.300 -0.009 0.000 1.069 18 D CA 0.199 54.192 54.000 -0.012 0.000 1.017 18 D CB 0.493 41.288 40.800 -0.008 0.000 1.172 18 D HN 1.080 nan 8.370 nan 0.000 0.561 19 H N -2.026 117.040 119.070 -0.007 0.000 2.861 19 H HA -0.115 4.441 4.556 0.000 0.000 0.289 19 H C 0.560 175.891 175.328 0.005 0.000 1.176 19 H CA 0.902 56.950 56.048 -0.001 0.000 1.146 19 H CB -2.727 27.036 29.762 0.001 0.000 1.330 19 H HN 0.764 nan 8.280 nan 0.000 0.379 20 I N 0.945 121.517 120.570 0.003 0.000 2.496 20 I HA 0.296 4.466 4.170 0.000 0.000 0.285 20 I C -1.829 174.304 176.117 0.028 0.000 1.080 20 I CA -1.638 59.671 61.300 0.015 0.000 1.404 20 I CB 1.386 39.392 38.000 0.009 0.000 1.403 20 I HN 0.203 nan 8.210 nan 0.000 0.539 21 P HA 0.035 nan 4.420 nan 0.000 0.266 21 P C -0.360 176.979 177.300 0.066 0.000 1.195 21 P CA 0.030 63.159 63.100 0.048 0.000 0.768 21 P CB 0.397 32.127 31.700 0.049 0.000 0.838 22 S N 2.128 117.868 115.700 0.067 0.000 2.443 22 S HA 0.456 4.927 4.470 0.000 0.000 0.284 22 S C 1.357 176.014 174.600 0.095 0.000 1.206 22 S CA 0.471 58.727 58.200 0.094 0.000 1.074 22 S CB -0.925 62.324 63.200 0.080 0.000 0.963 22 S HN 0.751 nan 8.310 nan 0.000 0.501 23 G N 1.262 110.139 108.800 0.128 0.000 2.391 23 G HA2 -0.209 3.751 3.960 0.000 0.000 0.204 23 G HA3 -0.209 3.751 3.960 0.000 0.000 0.204 23 G C 1.009 175.972 174.900 0.105 0.000 1.012 23 G CA 0.511 45.670 45.100 0.098 0.000 0.651 23 G HN 0.753 nan 8.290 nan 0.000 0.494 24 Q N 0.457 120.321 119.800 0.107 0.000 2.424 24 Q HA 0.357 4.697 4.340 0.000 0.000 0.204 24 Q C 2.655 178.736 176.000 0.135 0.000 0.933 24 Q CA 1.585 57.456 55.803 0.113 0.000 0.929 24 Q CB 0.509 29.307 28.738 0.100 0.000 1.037 24 Q HN 1.037 nan 8.270 nan 0.000 0.511 25 G N -0.153 108.737 108.800 0.151 0.000 2.408 25 G HA2 -0.163 3.797 3.960 0.000 0.000 0.215 25 G HA3 -0.163 3.797 3.960 0.000 0.000 0.215 25 G C 1.447 176.474 174.900 0.211 0.000 1.156 25 G CA 0.734 45.920 45.100 0.144 0.000 0.793 25 G HN 0.412 nan 8.290 nan 0.000 0.535 26 V N 1.070 121.183 119.914 0.332 0.000 2.380 26 V HA -0.205 3.915 4.120 0.000 0.000 0.251 26 V C 3.007 179.215 176.094 0.190 0.000 1.063 26 V CA 2.869 65.372 62.300 0.338 0.000 1.055 26 V CB -0.437 31.508 31.823 0.202 0.000 0.657 26 V HN 0.331 nan 8.190 nan 0.000 0.455 27 K N -0.705 119.786 120.400 0.152 0.000 2.147 27 K HA -0.093 4.227 4.320 0.000 0.000 0.205 27 K C 1.997 178.687 176.600 0.150 0.000 1.049 27 K CA 1.499 57.856 56.287 0.116 0.000 0.936 27 K CB -0.981 31.586 32.500 0.112 0.000 0.722 27 K HN 0.690 nan 8.250 nan 0.000 0.446 28 I N 0.291 120.991 120.570 0.217 0.000 2.179 28 I HA -0.197 3.973 4.170 0.000 0.000 0.242 28 I C 2.502 178.814 176.117 0.324 0.000 1.088 28 I CA 1.027 62.538 61.300 0.352 0.000 1.357 28 I CB -1.437 36.682 38.000 0.199 0.000 1.051 28 I HN 0.267 nan 8.210 nan 0.000 0.409 29 L N 0.243 121.584 121.223 0.196 0.000 2.012 29 L HA -0.229 4.111 4.340 0.000 0.000 0.210 29 L C 3.072 180.019 176.870 0.127 0.000 1.073 29 L CA 2.583 57.516 54.840 0.154 0.000 0.748 29 L CB -2.083 40.059 42.059 0.139 0.000 0.891 29 L HN 0.700 nan 8.230 nan 0.000 0.431 30 K N -1.045 119.411 120.400 0.094 0.000 1.973 30 K HA -0.134 4.186 4.320 0.000 0.000 0.210 30 K C 1.980 178.560 176.600 -0.033 0.000 1.045 30 K CA 1.820 58.125 56.287 0.031 0.000 0.937 30 K CB -1.168 31.342 32.500 0.015 0.000 0.721 30 K HN 0.309 nan 8.250 nan 0.000 0.438 31 L N -0.376 120.780 121.223 -0.113 0.000 2.191 31 L HA 0.089 4.429 4.340 0.000 0.000 0.212 31 L C 1.849 178.395 176.870 -0.538 0.000 1.103 31 L CA 1.410 56.022 54.840 -0.379 0.000 0.769 31 L CB -0.652 41.051 42.059 -0.594 0.000 0.908 31 L HN 0.460 nan 8.230 nan 0.000 0.438 32 F N -1.205 118.725 119.950 -0.034 0.000 2.653 32 F HA 0.376 4.903 4.527 0.000 0.000 0.304 32 F C 1.649 177.451 175.800 0.004 0.000 1.092 32 F CA 0.287 58.276 58.000 -0.017 0.000 1.279 32 F CB -0.637 38.360 39.000 -0.005 0.000 1.044 32 F HN 0.059 nan 8.300 nan 0.000 0.564 33 S N 1.333 117.101 115.700 0.112 0.000 3.477 33 S HA -0.222 4.248 4.470 0.000 0.000 0.371 33 S C 1.087 175.749 174.600 0.102 0.000 0.965 33 S CA 0.670 58.918 58.200 0.081 0.000 1.239 33 S CB -1.994 61.235 63.200 0.047 0.000 0.918 33 S HN 0.492 nan 8.310 nan 0.000 0.498 34 L N 0.314 121.610 121.223 0.121 0.000 2.395 34 L HA 0.001 4.341 4.340 0.000 0.000 0.218 34 L C 2.323 179.228 176.870 0.059 0.000 1.130 34 L CA 1.484 56.385 54.840 0.102 0.000 0.826 34 L CB -0.438 41.683 42.059 0.104 0.000 0.941 34 L HN 0.851 nan 8.230 nan 0.000 0.451 35 T N -5.426 109.160 114.554 0.053 0.000 3.312 35 T HA 0.028 4.378 4.350 0.000 0.000 0.251 35 T C 1.014 175.731 174.700 0.029 0.000 1.012 35 T CA -0.231 61.890 62.100 0.035 0.000 0.925 35 T CB 0.046 68.938 68.868 0.040 0.000 1.049 35 T HN 0.086 nan 8.240 nan 0.000 0.583 36 D N 2.159 122.579 120.400 0.034 0.000 2.323 36 D HA 0.022 4.662 4.640 0.000 0.000 0.218 36 D C 1.287 177.601 176.300 0.023 0.000 0.973 36 D CA 0.765 54.782 54.000 0.029 0.000 0.890 36 D CB 0.378 41.199 40.800 0.036 0.000 1.011 36 D HN 0.606 nan 8.370 nan 0.000 0.499 37 T N -2.091 112.476 114.554 0.023 0.000 2.788 37 T HA 0.394 4.744 4.350 0.000 0.000 0.287 37 T C 1.349 176.054 174.700 0.009 0.000 1.007 37 T CA 0.336 62.446 62.100 0.017 0.000 1.005 37 T CB 1.325 70.204 68.868 0.019 0.000 1.012 37 T HN 0.034 nan 8.240 nan 0.000 0.530 38 K N -0.288 120.116 120.400 0.007 0.000 2.097 38 K HA 0.186 4.506 4.320 0.000 0.000 0.206 38 K C 1.813 178.410 176.600 -0.004 0.000 1.049 38 K CA 1.962 58.250 56.287 0.002 0.000 0.933 38 K CB -1.857 30.644 32.500 0.003 0.000 0.717 38 K HN 1.233 nan 8.250 nan 0.000 0.442 39 Q N 0.846 120.642 119.800 -0.006 0.000 2.333 39 Q HA 0.290 4.630 4.340 0.000 0.000 0.299 39 Q C 0.366 176.348 176.000 -0.030 0.000 1.067 39 Q CA 0.091 55.883 55.803 -0.019 0.000 0.943 39 Q CB -0.360 28.365 28.738 -0.022 0.000 1.233 39 Q HN 0.648 nan 8.270 nan 0.000 0.401 40 R N 0.194 120.671 120.500 -0.038 0.000 2.590 40 R HA 0.526 4.866 4.340 0.000 0.000 0.274 40 R C -0.111 176.150 176.300 -0.066 0.000 1.061 40 R CA 0.214 56.288 56.100 -0.042 0.000 1.081 40 R CB 0.695 30.971 30.300 -0.040 0.000 0.984 40 R HN 0.782 nan 8.270 nan 0.000 0.448 41 V N 1.752 121.633 119.914 -0.056 0.000 2.760 41 V HA 0.560 4.680 4.120 0.000 0.000 0.309 41 V C -0.260 175.798 176.094 -0.060 0.000 1.077 41 V CA -0.768 61.488 62.300 -0.074 0.000 0.910 41 V CB 2.844 34.634 31.823 -0.054 0.000 1.008 41 V HN 1.025 nan 8.190 nan 0.000 0.424 42 T N 3.031 117.536 114.554 -0.081 0.000 2.900 42 T HA 0.812 5.162 4.350 0.000 0.000 0.295 42 T C -0.885 173.749 174.700 -0.110 0.000 1.044 42 T CA -0.651 61.404 62.100 -0.074 0.000 0.995 42 T CB 2.119 70.945 68.868 -0.071 0.000 1.072 42 T HN 0.437 nan 8.240 nan 0.000 0.473 43 V N 1.025 120.861 119.914 -0.130 0.000 2.808 43 V HA 0.842 4.962 4.120 0.000 0.000 0.308 43 V C 0.031 175.926 176.094 -0.332 0.000 1.099 43 V CA -0.848 61.284 62.300 -0.280 0.000 0.920 43 V CB 2.336 33.944 31.823 -0.357 0.000 1.014 43 V HN 1.142 nan 8.190 nan 0.000 0.425 44 G N 2.632 111.180 108.800 -0.420 0.000 2.609 44 G HA2 0.725 4.685 3.960 0.000 0.000 0.308 44 G HA3 0.725 4.685 3.960 0.000 0.000 0.308 44 G C -1.386 173.277 174.900 -0.395 0.000 1.369 44 G CA -0.380 44.547 45.100 -0.288 0.000 0.958 44 G HN 0.376 nan 8.290 nan 0.000 0.499 45 F N 2.256 122.210 119.950 0.007 0.000 2.415 45 F HA 0.432 4.959 4.527 0.000 0.000 0.348 45 F C 0.458 176.263 175.800 0.008 0.000 1.119 45 F CA -0.806 57.199 58.000 0.010 0.000 1.069 45 F CB 1.428 40.434 39.000 0.011 0.000 1.124 45 F HN 0.414 nan 8.300 nan 0.000 0.472 46 N N 0.554 119.348 118.700 0.157 0.000 3.996 46 N HA 0.050 4.790 4.740 0.000 0.000 0.296 46 N C -1.027 174.516 175.510 0.055 0.000 2.150 46 N CA 0.729 53.836 53.050 0.095 0.000 2.698 46 N CB -1.378 37.167 38.487 0.096 0.000 0.443 46 N HN 0.934 nan 8.380 nan 0.000 0.615 56 D N 0.284 120.695 120.400 0.019 0.000 2.387 56 D HA 0.817 5.457 4.640 0.000 0.000 0.251 56 D C -0.144 176.105 176.300 -0.085 0.000 1.141 56 D CA -0.301 53.674 54.000 -0.041 0.000 0.987 56 D CB 1.536 42.328 40.800 -0.014 0.000 1.116 56 D HN 0.640 nan 8.370 nan 0.000 0.491 57 L N -0.254 120.868 121.223 -0.169 0.000 2.556 57 L HA 0.594 4.934 4.340 0.000 0.000 0.257 57 L C -1.756 175.005 176.870 -0.182 0.000 0.955 57 L CA -0.450 54.310 54.840 -0.134 0.000 0.850 57 L CB 1.898 43.898 42.059 -0.099 0.000 1.398 57 L HN 0.232 nan 8.230 nan 0.000 0.412 58 I N 1.511 122.008 120.570 -0.122 0.000 2.619 58 I HA 0.857 5.027 4.170 0.000 0.000 0.292 58 I C -0.095 175.958 176.117 -0.107 0.000 1.100 58 I CA -0.563 60.663 61.300 -0.124 0.000 1.043 58 I CB 1.171 39.119 38.000 -0.087 0.000 1.239 58 I HN 0.768 nan 8.210 nan 0.000 0.420 59 K N 1.954 122.273 120.400 -0.135 0.000 2.378 59 K HA 0.904 5.224 4.320 0.000 0.000 0.252 59 K C -1.150 175.306 176.600 -0.240 0.000 0.931 59 K CA -0.605 55.583 56.287 -0.165 0.000 0.794 59 K CB 2.005 34.432 32.500 -0.121 0.000 1.181 59 K HN 0.799 nan 8.250 nan 0.000 0.425 60 V N 2.069 121.740 119.914 -0.405 0.000 2.398 60 V HA 0.563 4.683 4.120 0.000 0.000 0.282 60 V C 0.282 176.138 176.094 -0.395 0.000 1.014 60 V CA -0.785 61.214 62.300 -0.500 0.000 0.838 60 V CB 0.955 32.192 31.823 -0.978 0.000 1.018 60 V HN 1.053 nan 8.190 nan 0.000 0.432 61 E N 2.822 122.894 120.200 -0.213 0.000 2.290 61 E HA 0.358 4.708 4.350 0.000 0.000 0.277 61 E C 0.412 176.956 176.600 -0.094 0.000 1.035 61 E CA -0.161 56.161 56.400 -0.130 0.000 0.873 61 E CB -0.145 29.504 29.700 -0.084 0.000 1.029 61 E HN 0.918 nan 8.360 nan 0.000 0.419 62 N N 1.143 119.806 118.700 -0.061 0.000 2.608 62 N HA -0.132 4.608 4.740 0.000 0.000 0.273 62 N C -0.979 174.533 175.510 0.003 0.000 1.133 62 N CA 1.152 54.192 53.050 -0.017 0.000 0.726 62 N CB -0.710 37.769 38.487 -0.013 0.000 0.890 62 N HN 0.679 nan 8.380 nan 0.000 0.548 63 T N -1.117 113.463 114.554 0.043 0.000 3.012 63 T HA 0.659 5.009 4.350 0.000 0.000 0.330 63 T C -0.262 174.584 174.700 0.245 0.000 1.321 63 T CA -0.358 61.819 62.100 0.127 0.000 1.067 63 T CB 1.743 70.702 68.868 0.151 0.000 1.235 63 T HN 0.336 nan 8.240 nan 0.000 0.479 64 E N 0.417 120.714 120.200 0.163 0.000 2.227 64 E HA 0.859 5.209 4.350 0.000 0.000 0.268 64 E C -0.729 175.874 176.600 0.004 0.000 0.990 64 E CA -0.835 55.624 56.400 0.097 0.000 0.856 64 E CB 1.344 31.069 29.700 0.042 0.000 1.159 64 E HN 0.652 nan 8.360 nan 0.000 0.401 65 I N 1.300 121.791 120.570 -0.131 0.000 2.710 65 I HA 0.418 4.588 4.170 0.000 0.000 0.290 65 I C 0.056 176.063 176.117 -0.185 0.000 1.318 65 I CA -0.884 60.267 61.300 -0.248 0.000 1.045 65 I CB 1.804 39.432 38.000 -0.620 0.000 1.307 65 I HN 0.874 nan 8.210 nan 0.000 0.424 66 T N 2.456 116.933 114.554 -0.129 0.000 2.828 66 T HA 0.376 4.726 4.350 0.000 0.000 0.290 66 T C 1.657 176.293 174.700 -0.107 0.000 1.019 66 T CA 0.061 62.106 62.100 -0.092 0.000 1.031 66 T CB 0.772 69.605 68.868 -0.058 0.000 1.001 66 T HN 0.980 nan 8.240 nan 0.000 0.531 67 K N 0.823 121.177 120.400 -0.076 0.000 2.211 67 K HA -0.067 4.253 4.320 0.000 0.000 0.203 67 K C 2.557 179.122 176.600 -0.058 0.000 1.050 67 K CA 1.737 57.983 56.287 -0.068 0.000 0.945 67 K CB -1.189 31.284 32.500 -0.046 0.000 0.732 67 K HN 0.489 nan 8.250 nan 0.000 0.451 68 S N 0.998 116.670 115.700 -0.047 0.000 2.344 68 S HA -0.214 4.256 4.470 0.000 0.000 0.217 68 S C 2.321 176.896 174.600 -0.041 0.000 1.033 68 S CA 1.661 59.841 58.200 -0.032 0.000 1.017 68 S CB -0.277 62.911 63.200 -0.021 0.000 0.941 68 S HN 0.742 nan 8.310 nan 0.000 0.430 69 Q N 0.694 120.459 119.800 -0.058 0.000 2.226 69 Q HA 0.042 4.383 4.340 0.000 0.000 0.204 69 Q C 2.376 178.302 176.000 -0.123 0.000 0.975 69 Q CA 1.037 56.799 55.803 -0.068 0.000 0.866 69 Q CB -0.381 28.313 28.738 -0.074 0.000 0.915 69 Q HN 0.580 nan 8.270 nan 0.000 0.440 70 A N 1.375 124.105 122.820 -0.150 0.000 1.948 70 A HA -0.274 4.046 4.320 0.000 0.000 0.220 70 A C 1.688 179.190 177.584 -0.136 0.000 1.177 70 A CA 1.926 53.857 52.037 -0.177 0.000 0.636 70 A CB -0.560 18.346 19.000 -0.156 0.000 0.815 70 A HN 0.318 nan 8.150 nan 0.000 0.449 71 N N -0.156 118.497 118.700 -0.078 0.000 2.309 71 N HA -0.106 4.634 4.740 0.000 0.000 0.182 71 N C 1.747 177.253 175.510 -0.006 0.000 1.018 71 N CA 1.040 54.069 53.050 -0.035 0.000 0.876 71 N CB -0.269 38.213 38.487 -0.008 0.000 0.972 71 N HN 0.464 nan 8.380 nan 0.000 0.434 72 Q N 0.456 120.253 119.800 -0.006 0.000 2.173 72 Q HA -0.127 4.213 4.340 0.000 0.000 0.208 72 Q C 2.037 178.097 176.000 0.100 0.000 0.989 72 Q CA 0.969 56.830 55.803 0.097 0.000 0.872 72 Q CB -0.497 28.348 28.738 0.177 0.000 0.909 72 Q HN 0.494 nan 8.270 nan 0.000 0.420 73 L N 0.024 121.156 121.223 -0.151 0.000 2.083 73 L HA -0.131 4.209 4.340 0.000 0.000 0.209 73 L C 2.493 179.383 176.870 0.033 0.000 1.083 73 L CA 0.835 55.575 54.840 -0.167 0.000 0.752 73 L CB -0.850 41.032 42.059 -0.294 0.000 0.899 73 L HN 0.105 nan 8.230 nan 0.000 0.433 74 A N 0.249 123.085 122.820 0.027 0.000 2.009 74 A HA -0.222 4.098 4.320 0.000 0.000 0.222 74 A C 2.439 180.076 177.584 0.089 0.000 1.175 74 A CA 2.102 54.167 52.037 0.046 0.000 0.651 74 A CB -0.998 18.023 19.000 0.034 0.000 0.815 74 A HN 0.271 nan 8.150 nan 0.000 0.459 75 L N -1.377 119.938 121.223 0.152 0.000 2.079 75 L HA -0.146 4.194 4.340 0.000 0.000 0.210 75 L C 2.574 179.556 176.870 0.187 0.000 1.081 75 L CA 1.935 56.888 54.840 0.188 0.000 0.752 75 L CB -1.695 40.573 42.059 0.348 0.000 0.896 75 L HN 0.650 nan 8.230 nan 0.000 0.433 76 L N -1.356 119.998 121.223 0.218 0.000 2.286 76 L HA 0.349 4.689 4.340 0.000 0.000 0.203 76 L C 1.437 178.377 176.870 0.117 0.000 1.068 76 L CA 0.739 55.696 54.840 0.194 0.000 0.811 76 L CB -0.257 41.949 42.059 0.246 0.000 0.989 76 L HN 0.245 nan 8.230 nan 0.000 0.467 77 A N -0.143 122.731 122.820 0.090 0.000 2.511 77 A HA 0.486 4.806 4.320 0.000 0.000 0.340 77 A C -1.914 175.694 177.584 0.040 0.000 1.396 77 A CA -1.197 50.873 52.037 0.055 0.000 0.887 77 A CB 0.118 19.141 19.000 0.039 0.000 1.145 77 A HN -0.035 nan 8.150 nan 0.000 0.497 78 P HA -0.057 nan 4.420 nan 0.000 0.216 78 P C 0.765 178.075 177.300 0.018 0.000 1.150 78 P CA 1.980 65.096 63.100 0.028 0.000 0.837 78 P CB 0.198 31.912 31.700 0.023 0.000 0.786 79 N N -0.781 117.928 118.700 0.015 0.000 2.841 79 N HA 0.597 5.337 4.740 0.000 0.000 0.257 79 N C -0.732 174.782 175.510 0.006 0.000 1.396 79 N CA -0.224 52.831 53.050 0.009 0.000 0.823 79 N CB 0.540 39.032 38.487 0.008 0.000 1.162 79 N HN 0.214 nan 8.380 nan 0.000 0.503 80 A N 0.654 123.475 122.820 0.002 0.000 2.343 80 A HA 0.927 5.247 4.320 0.000 0.000 0.308 80 A C 0.624 178.203 177.584 -0.008 0.000 1.092 80 A CA 0.063 52.099 52.037 -0.002 0.000 0.751 80 A CB 0.353 19.352 19.000 -0.002 0.000 1.203 80 A HN 1.090 nan 8.150 nan 0.000 0.452 81 T N 0.689 115.240 114.554 -0.006 0.000 2.870 81 T HA 0.511 4.861 4.350 0.000 0.000 0.300 81 T C -0.064 174.632 174.700 -0.007 0.000 0.989 81 T CA 0.084 62.179 62.100 -0.007 0.000 1.139 81 T CB -0.247 68.619 68.868 -0.004 0.000 0.920 81 T HN 0.951 nan 8.240 nan 0.000 0.537 82 I N 5.170 125.733 120.570 -0.011 0.000 2.405 82 I HA 0.305 4.475 4.170 0.000 0.000 0.280 82 I C -0.545 175.574 176.117 0.004 0.000 1.027 82 I CA -1.710 59.587 61.300 -0.006 0.000 1.161 82 I CB 0.096 38.071 38.000 -0.041 0.000 1.300 82 I HN 0.790 nan 8.210 nan 0.000 0.463 83 N N 4.471 123.186 118.700 0.026 0.000 2.476 83 N HA 0.773 5.513 4.740 0.000 0.000 0.276 83 N C -0.731 174.816 175.510 0.062 0.000 1.204 83 N CA -0.624 52.443 53.050 0.028 0.000 0.974 83 N CB 1.721 40.219 38.487 0.020 0.000 1.204 83 N HN 0.442 nan 8.380 nan 0.000 0.543 84 I N 0.438 121.040 120.570 0.053 0.000 2.499 84 I HA 0.365 4.535 4.170 0.000 0.000 0.288 84 I C -0.299 175.849 176.117 0.050 0.000 1.048 84 I CA -0.305 61.044 61.300 0.082 0.000 1.062 84 I CB 1.721 39.762 38.000 0.069 0.000 1.238 84 I HN 0.321 nan 8.210 nan 0.000 0.426 85 I N 4.109 124.707 120.570 0.047 0.000 2.352 85 I HA 0.288 4.458 4.170 0.000 0.000 0.290 85 I C -0.009 176.123 176.117 0.025 0.000 1.036 85 I CA -0.170 61.142 61.300 0.021 0.000 1.336 85 I CB 1.077 39.076 38.000 -0.001 0.000 1.407 85 I HN 0.513 nan 8.210 nan 0.000 0.497 86 E N 6.478 126.688 120.200 0.018 0.000 2.316 86 E HA 0.231 4.581 4.350 0.000 0.000 0.254 86 E C -0.399 176.205 176.600 0.007 0.000 0.902 86 E CA -0.590 55.819 56.400 0.014 0.000 0.801 86 E CB 1.144 30.854 29.700 0.017 0.000 1.270 86 E HN 0.723 nan 8.360 nan 0.000 0.414 87 N N 2.386 121.087 118.700 0.003 0.000 3.022 87 N HA -0.208 4.533 4.740 0.000 0.000 0.246 87 N C 0.116 175.625 175.510 -0.002 0.000 1.119 87 N CA 1.178 54.229 53.050 0.000 0.000 0.681 87 N CB -2.364 36.124 38.487 0.002 0.000 1.037 87 N HN 0.752 nan 8.380 nan 0.000 0.561 88 F N -5.288 114.660 119.950 -0.004 0.000 2.973 88 F HA -0.199 4.328 4.527 0.000 0.000 0.299 88 F C 1.183 176.980 175.800 -0.005 0.000 0.737 88 F CA 2.057 60.053 58.000 -0.006 0.000 1.151 88 F CB -2.589 36.407 39.000 -0.006 0.000 1.440 88 F HN 0.988 nan 8.300 nan 0.000 0.367 89 K N -1.649 118.750 120.400 -0.002 0.000 2.579 89 K HA 0.776 5.096 4.320 0.000 0.000 0.284 89 K C -0.473 176.129 176.600 0.003 0.000 0.990 89 K CA -0.159 56.127 56.287 -0.001 0.000 0.880 89 K CB 1.094 33.593 32.500 -0.001 0.000 1.488 89 K HN 0.804 nan 8.250 nan 0.000 0.425 90 V N 2.051 121.967 119.914 0.003 0.000 2.763 90 V HA 0.260 4.380 4.120 0.000 0.000 0.306 90 V C 1.780 177.877 176.094 0.006 0.000 1.059 90 V CA 1.077 63.380 62.300 0.006 0.000 1.138 90 V CB 1.038 32.863 31.823 0.004 0.000 0.940 90 V HN 1.234 nan 8.190 nan 0.000 0.489 91 T N -0.906 113.653 114.554 0.009 0.000 3.058 91 T HA 0.197 4.548 4.350 0.000 0.000 0.247 91 T C 0.175 174.877 174.700 0.004 0.000 0.987 91 T CA 0.360 62.464 62.100 0.006 0.000 1.062 91 T CB 0.496 69.369 68.868 0.008 0.000 1.048 91 T HN 0.611 nan 8.240 nan 0.000 0.468 92 D N 0.093 120.496 120.400 0.005 0.000 2.581 92 D HA 0.518 5.158 4.640 0.000 0.000 0.232 92 D C -1.561 174.739 176.300 -0.000 0.000 1.143 92 D CA -0.669 53.331 54.000 -0.000 0.000 0.881 92 D CB 2.421 43.219 40.800 -0.004 0.000 1.500 92 D HN 0.185 nan 8.370 nan 0.000 0.458 93 K N 1.221 121.618 120.400 -0.005 0.000 2.687 93 K HA 0.234 4.554 4.320 0.000 0.000 0.197 93 K C -1.224 175.368 176.600 -0.013 0.000 1.049 93 K CA -0.511 55.772 56.287 -0.006 0.000 1.030 93 K CB 0.214 32.712 32.500 -0.003 0.000 1.261 93 K HN 0.392 nan 8.250 nan 0.000 0.565 94 H N -0.020 119.037 119.070 -0.022 0.000 2.929 94 H HA 0.091 4.647 4.556 0.000 0.000 0.317 94 H C 0.079 175.391 175.328 -0.027 0.000 1.031 94 H CA 0.133 56.162 56.048 -0.031 0.000 1.466 94 H CB 1.492 31.223 29.762 -0.051 0.000 1.482 94 H HN 0.424 nan 8.280 nan 0.000 0.561 95 S N 2.257 117.944 115.700 -0.022 0.000 2.509 95 S HA 0.476 4.946 4.470 0.000 0.000 0.297 95 S C -0.263 174.325 174.600 -0.020 0.000 1.118 95 S CA -0.906 57.283 58.200 -0.018 0.000 1.074 95 S CB 0.339 63.532 63.200 -0.011 0.000 1.038 95 S HN 0.542 nan 8.310 nan 0.000 0.498 96 L N 3.761 124.973 121.223 -0.019 0.000 2.326 96 L HA 0.485 4.825 4.340 0.000 0.000 0.278 96 L C 0.371 177.237 176.870 -0.007 0.000 1.092 96 L CA -0.536 54.293 54.840 -0.019 0.000 0.810 96 L CB 1.308 43.354 42.059 -0.022 0.000 1.153 96 L HN 0.559 nan 8.230 nan 0.000 0.439 97 T N 1.621 116.173 114.554 -0.004 0.000 2.949 97 T HA 0.524 4.874 4.350 0.000 0.000 0.287 97 T C -0.277 174.432 174.700 0.014 0.000 1.034 97 T CA -0.822 61.281 62.100 0.005 0.000 1.018 97 T CB 1.623 70.493 68.868 0.004 0.000 1.135 97 T HN 0.105 nan 8.240 nan 0.000 0.532 98 L N 3.724 124.960 121.223 0.021 0.000 2.418 98 L HA 0.289 4.629 4.340 0.000 0.000 0.274 98 L C -1.582 175.309 176.870 0.036 0.000 1.135 98 L CA -1.046 53.814 54.840 0.034 0.000 0.870 98 L CB -0.628 41.451 42.059 0.033 0.000 1.154 98 L HN 0.448 nan 8.230 nan 0.000 0.462 99 P HA 0.207 nan 4.420 nan 0.000 0.282 99 P C -0.079 177.255 177.300 0.056 0.000 1.287 99 P CA -0.498 62.630 63.100 0.046 0.000 0.792 99 P CB 0.873 32.605 31.700 0.054 0.000 1.163 100 N N -1.034 117.696 118.700 0.050 0.000 2.331 100 N HA -0.083 4.657 4.740 0.000 0.000 0.180 100 N C 0.355 175.910 175.510 0.075 0.000 1.019 100 N CA 0.745 53.826 53.050 0.052 0.000 0.881 100 N CB 0.151 38.660 38.487 0.037 0.000 0.972 100 N HN 0.495 nan 8.380 nan 0.000 0.435 101 E N -0.212 120.040 120.200 0.088 0.000 2.312 101 E HA 0.357 4.707 4.350 0.000 0.000 0.267 101 E C -1.421 175.275 176.600 0.161 0.000 0.894 101 E CA -0.613 55.856 56.400 0.114 0.000 0.773 101 E CB 2.430 32.178 29.700 0.080 0.000 1.241 101 E HN -0.240 nan 8.360 nan 0.000 0.432 102 V N 1.337 121.387 119.914 0.226 0.000 2.383 102 V HA 0.479 4.599 4.120 0.000 0.000 0.261 102 V C 0.098 176.348 176.094 0.261 0.000 0.987 102 V CA -0.578 61.889 62.300 0.280 0.000 0.853 102 V CB 0.212 32.273 31.823 0.398 0.000 1.095 102 V HN 0.722 nan 8.190 nan 0.000 0.461 103 E N 2.883 123.177 120.200 0.158 0.000 2.398 103 E HA 0.211 4.561 4.350 0.000 0.000 0.263 103 E C 0.922 177.570 176.600 0.080 0.000 1.046 103 E CA -0.076 56.388 56.400 0.106 0.000 0.908 103 E CB 0.196 29.940 29.700 0.073 0.000 0.963 103 E HN 1.056 nan 8.360 nan 0.000 0.431 104 N N 1.740 120.473 118.700 0.055 0.000 3.096 104 N HA -0.178 4.562 4.740 0.000 0.000 0.305 104 N C 0.210 175.661 175.510 -0.098 0.000 1.112 104 N CA 1.278 54.335 53.050 0.012 0.000 0.852 104 N CB -0.799 37.683 38.487 -0.009 0.000 0.946 104 N HN 0.334 nan 8.380 nan 0.000 0.628 105 V N 0.510 120.348 119.914 -0.127 0.000 2.948 105 V HA 0.329 4.449 4.120 0.000 0.000 0.234 105 V C 0.480 176.260 176.094 -0.525 0.000 1.205 105 V CA 0.618 62.617 62.300 -0.502 0.000 1.234 105 V CB -0.195 31.204 31.823 -0.707 0.000 1.020 105 V HN 0.351 nan 8.190 nan 0.000 0.491 106 F N 1.830 121.815 119.950 0.058 0.000 2.492 106 F HA 0.634 5.161 4.527 0.000 0.000 0.327 106 F C -2.341 173.572 175.800 0.189 0.000 1.079 106 F CA -2.639 55.385 58.000 0.040 0.000 0.967 106 F CB 1.252 40.178 39.000 -0.122 0.000 1.169 106 F HN -0.018 nan 8.300 nan 0.000 0.472 107 P HA 0.079 nan 4.420 nan 0.000 0.276 107 P C -0.799 176.712 177.300 0.352 0.000 1.244 107 P CA -0.519 62.755 63.100 0.290 0.000 0.801 107 P CB 1.306 33.130 31.700 0.208 0.000 1.006 108 C N 4.065 123.565 119.300 0.332 0.000 2.576 108 C HA 0.258 4.718 4.460 0.000 0.000 0.401 108 C C -1.089 173.943 174.990 0.069 0.000 1.314 108 C CA -1.553 57.609 59.018 0.240 0.000 1.855 108 C CB -0.675 27.101 27.740 0.059 0.000 2.537 108 C HN 0.427 nan 8.230 nan 0.000 0.578 109 P HA -0.067 nan 4.420 nan 0.000 0.225 109 P C 0.054 177.290 177.300 -0.106 0.000 1.148 109 P CA 0.893 63.786 63.100 -0.345 0.000 0.779 109 P CB -0.259 30.990 31.700 -0.752 0.000 0.780 110 N N 0.202 118.908 118.700 0.010 0.000 2.427 110 N HA -0.021 4.719 4.740 0.000 0.000 0.269 110 N C 1.112 176.803 175.510 0.302 0.000 1.235 110 N CA 0.345 53.554 53.050 0.265 0.000 0.934 110 N CB 0.288 38.989 38.487 0.357 0.000 1.121 110 N HN -0.051 nan 8.380 nan 0.000 0.480 111 S N 3.062 118.871 115.700 0.182 0.000 2.399 111 S HA -0.168 4.302 4.470 0.000 0.000 0.231 111 S C 1.497 176.213 174.600 0.193 0.000 1.022 111 S CA 0.964 59.223 58.200 0.098 0.000 0.983 111 S CB -0.301 62.913 63.200 0.024 0.000 0.803 111 S HN 0.666 nan 8.310 nan 0.000 0.480 112 N N 0.730 119.532 118.700 0.171 0.000 2.494 112 N HA 0.051 4.791 4.740 0.000 0.000 0.182 112 N C 0.391 175.984 175.510 0.138 0.000 1.076 112 N CA 0.112 53.244 53.050 0.136 0.000 0.908 112 N CB -0.469 38.076 38.487 0.097 0.000 0.967 112 N HN 0.553 nan 8.380 nan 0.000 0.449 113 C N 0.234 119.630 119.300 0.159 0.000 2.611 113 C HA 0.017 4.477 4.460 0.000 0.000 0.416 113 C C 2.262 177.202 174.990 -0.083 0.000 1.366 113 C CA -0.650 58.370 59.018 0.003 0.000 1.761 113 C CB -1.095 26.566 27.740 -0.133 0.000 2.619 113 C HN 0.500 nan 8.230 nan 0.000 0.606 114 I N 4.526 125.040 120.570 -0.094 0.000 2.454 114 I HA -0.103 4.067 4.170 0.000 0.000 0.254 114 I C 2.407 178.377 176.117 -0.245 0.000 1.156 114 I CA 1.899 63.123 61.300 -0.126 0.000 1.433 114 I CB -0.333 37.601 38.000 -0.110 0.000 1.082 114 I HN 0.938 nan 8.210 nan 0.000 0.432 115 T N 0.090 114.404 114.554 -0.401 0.000 2.760 115 T HA -0.240 4.110 4.350 0.000 0.000 0.269 115 T C 1.753 176.262 174.700 -0.318 0.000 1.047 115 T CA 1.735 63.542 62.100 -0.488 0.000 1.139 115 T CB -0.388 68.169 68.868 -0.519 0.000 0.855 115 T HN 0.449 nan 8.240 nan 0.000 0.471 116 H N 0.235 119.250 119.070 -0.092 0.000 2.253 116 H HA 0.024 4.580 4.556 0.000 0.000 0.299 116 H C 2.572 177.866 175.328 -0.056 0.000 1.064 116 H CA 1.575 57.589 56.048 -0.058 0.000 1.264 116 H CB -0.998 28.744 29.762 -0.033 0.000 1.371 116 H HN 0.435 nan 8.280 nan 0.000 0.493 117 G N 1.005 109.848 108.800 0.072 0.000 2.848 117 G HA2 -0.052 3.908 3.960 0.000 0.000 0.208 117 G HA3 -0.052 3.908 3.960 0.000 0.000 0.208 117 G C 0.369 175.260 174.900 -0.016 0.000 1.152 117 G CA 0.049 45.162 45.100 0.021 0.000 0.789 117 G HN 0.208 nan 8.290 nan 0.000 0.531 118 E N 0.257 120.427 120.200 -0.049 0.000 2.221 118 E HA 0.259 4.609 4.350 0.000 0.000 0.268 118 E C -2.274 174.274 176.600 -0.086 0.000 0.933 118 E CA -2.009 54.344 56.400 -0.078 0.000 0.809 118 E CB 2.086 31.711 29.700 -0.126 0.000 1.190 118 E HN -0.087 nan 8.360 nan 0.000 0.406 119 P HA 0.053 nan 4.420 nan 0.000 0.225 119 P C -0.285 176.974 177.300 -0.068 0.000 1.768 119 P CA 0.105 63.172 63.100 -0.055 0.000 0.943 119 P CB -0.365 31.314 31.700 -0.036 0.000 1.936 120 V N -3.226 116.624 119.914 -0.107 0.000 3.102 120 V HA 0.626 4.746 4.120 0.000 0.000 0.312 120 V C -0.170 175.876 176.094 -0.081 0.000 1.135 120 V CA -0.859 61.376 62.300 -0.108 0.000 1.022 120 V CB 1.680 33.360 31.823 -0.237 0.000 1.056 120 V HN -0.044 nan 8.190 nan 0.000 0.436 121 T N 2.534 117.082 114.554 -0.011 0.000 2.817 121 T HA 0.461 4.811 4.350 0.000 0.000 0.293 121 T C 0.435 175.159 174.700 0.039 0.000 0.964 121 T CA 0.470 62.578 62.100 0.015 0.000 1.085 121 T CB 0.585 69.474 68.868 0.035 0.000 0.921 121 T HN 1.465 nan 8.240 nan 0.000 0.502 122 S N 3.601 119.309 115.700 0.013 0.000 2.573 122 S HA 0.459 4.929 4.470 0.000 0.000 0.277 122 S C 0.015 174.599 174.600 -0.027 0.000 1.346 122 S CA -0.550 57.643 58.200 -0.012 0.000 1.034 122 S CB 0.911 64.157 63.200 0.077 0.000 0.879 122 S HN 0.700 nan 8.310 nan 0.000 0.528 123 S N 1.567 117.092 115.700 -0.292 0.000 2.584 123 S HA 0.619 5.089 4.470 0.000 0.000 0.280 123 S C -1.866 172.417 174.600 -0.528 0.000 1.162 123 S CA -0.855 57.218 58.200 -0.212 0.000 0.951 123 S CB 0.070 63.209 63.200 -0.101 0.000 1.108 123 S HN 0.627 nan 8.310 nan 0.000 0.464 124 F N 2.613 122.616 119.950 0.088 0.000 2.556 124 F HA 0.609 5.136 4.527 0.000 0.000 0.314 124 F C 0.646 176.483 175.800 0.063 0.000 1.106 124 F CA -0.709 57.340 58.000 0.083 0.000 0.911 124 F CB 2.242 41.307 39.000 0.108 0.000 1.190 124 F HN 0.567 nan 8.300 nan 0.000 0.448 125 S N 2.155 117.980 115.700 0.207 0.000 2.586 125 S HA 0.766 5.236 4.470 0.000 0.000 0.274 125 S C -0.669 174.021 174.600 0.150 0.000 1.281 125 S CA -0.593 57.689 58.200 0.137 0.000 1.035 125 S CB 0.925 64.170 63.200 0.074 0.000 0.962 125 S HN 0.524 nan 8.310 nan 0.000 0.512 126 I N 2.066 122.700 120.570 0.107 0.000 2.354 126 I HA 0.527 4.697 4.170 0.000 0.000 0.286 126 I C 0.653 176.804 176.117 0.056 0.000 1.007 126 I CA -0.369 60.981 61.300 0.084 0.000 1.167 126 I CB 1.091 39.137 38.000 0.077 0.000 1.320 126 I HN 0.921 nan 8.210 nan 0.000 0.458 133 I N 0.391 120.960 120.570 -0.001 0.000 2.361 133 I HA 0.933 5.103 4.170 0.000 0.000 0.282 133 I C 0.868 176.984 176.117 -0.001 0.000 1.075 133 I CA -0.302 60.998 61.300 0.001 0.000 1.205 133 I CB 0.713 38.712 38.000 -0.002 0.000 1.406 133 I HN 0.995 nan 8.210 nan 0.000 0.481 134 G N 3.478 112.284 108.800 0.010 0.000 2.441 134 G HA2 0.728 4.688 3.960 0.000 0.000 0.334 134 G HA3 0.728 4.688 3.960 0.000 0.000 0.334 134 G C -0.779 174.148 174.900 0.045 0.000 1.161 134 G CA -0.672 44.441 45.100 0.021 0.000 0.935 134 G HN 0.740 nan 8.290 nan 0.000 0.488 135 L N 1.030 122.295 121.223 0.071 0.000 2.319 135 L HA 0.462 4.802 4.340 0.000 0.000 0.281 135 L C 0.129 177.185 176.870 0.310 0.000 1.005 135 L CA -0.615 54.300 54.840 0.125 0.000 0.828 135 L CB 1.962 43.963 42.059 -0.097 0.000 1.227 135 L HN 0.354 nan 8.230 nan 0.000 0.415 136 K N 3.419 124.015 120.400 0.326 0.000 2.367 136 K HA 0.265 4.585 4.320 0.000 0.000 0.263 136 K C -0.655 176.117 176.600 0.287 0.000 1.000 136 K CA -0.580 55.880 56.287 0.289 0.000 0.891 136 K CB 1.355 33.938 32.500 0.138 0.000 1.117 136 K HN 0.654 nan 8.250 nan 0.000 0.443 137 C N 5.583 125.068 119.300 0.307 0.000 2.592 137 C HA 0.006 4.466 4.460 0.000 0.000 0.408 137 C C 1.938 176.877 174.990 -0.084 0.000 1.436 137 C CA 0.199 59.216 59.018 -0.000 0.000 1.595 137 C CB -0.601 27.211 27.740 0.119 0.000 2.487 137 C HN 1.039 nan 8.230 nan 0.000 0.610 138 K N 3.490 123.747 120.400 -0.238 0.000 2.113 138 K HA -0.177 4.143 4.320 0.000 0.000 0.208 138 K C 0.870 177.227 176.600 -0.405 0.000 1.047 138 K CA 2.214 58.297 56.287 -0.340 0.000 0.928 138 K CB -0.117 32.072 32.500 -0.518 0.000 0.716 138 K HN 0.901 nan 8.250 nan 0.000 0.446 139 Y N 0.027 120.254 120.300 -0.123 0.000 2.197 139 Y HA -0.142 4.408 4.550 0.000 0.000 0.281 139 Y C 2.772 178.644 175.900 -0.046 0.000 1.099 139 Y CA 1.149 59.196 58.100 -0.089 0.000 1.092 139 Y CB -0.827 37.558 38.460 -0.124 0.000 1.028 139 Y HN 0.307 nan 8.280 nan 0.000 0.489 140 C N -0.097 119.287 119.300 0.140 0.000 2.456 140 C HA 0.058 4.518 4.460 0.000 0.000 0.279 140 C C 1.122 176.161 174.990 0.082 0.000 1.427 140 C CA 0.412 59.493 59.018 0.105 0.000 1.778 140 C CB -1.288 26.528 27.740 0.127 0.000 1.842 140 C HN 0.735 nan 8.230 nan 0.000 0.531 141 E N -0.596 119.646 120.200 0.069 0.000 3.673 141 E HA -0.178 4.172 4.350 0.000 0.000 0.309 141 E C -0.238 176.395 176.600 0.055 0.000 0.819 141 E CA 0.856 57.283 56.400 0.045 0.000 1.111 141 E CB -0.879 28.830 29.700 0.014 0.000 1.561 141 E HN 0.720 nan 8.360 nan 0.000 0.450 142 K N 0.834 121.292 120.400 0.097 0.000 2.180 142 K HA 0.297 4.617 4.320 0.000 0.000 0.251 142 K C 0.305 176.893 176.600 -0.020 0.000 1.014 142 K CA 0.288 56.573 56.287 -0.004 0.000 0.913 142 K CB 0.791 33.284 32.500 -0.011 0.000 1.008 142 K HN -0.055 nan 8.250 nan 0.000 0.490 143 T N 1.481 115.858 114.554 -0.295 0.000 2.841 143 T HA 0.560 4.910 4.350 0.000 0.000 0.285 143 T C -0.677 173.773 174.700 -0.417 0.000 0.991 143 T CA -0.615 61.385 62.100 -0.166 0.000 0.966 143 T CB 0.279 69.101 68.868 -0.076 0.000 0.962 143 T HN 0.232 nan 8.240 nan 0.000 0.438 144 F N 1.128 121.097 119.950 0.032 0.000 2.546 144 F HA 0.669 5.196 4.527 0.000 0.000 0.320 144 F C 1.052 176.821 175.800 -0.051 0.000 1.076 144 F CA -1.026 56.968 58.000 -0.011 0.000 0.928 144 F CB 1.204 40.190 39.000 -0.022 0.000 1.189 144 F HN 0.699 nan 8.300 nan 0.000 0.465 145 S N 1.033 116.803 115.700 0.117 0.000 2.549 145 S HA 0.422 4.892 4.470 0.000 0.000 0.283 145 S C 1.446 176.035 174.600 -0.018 0.000 1.320 145 S CA -0.012 58.207 58.200 0.031 0.000 1.058 145 S CB 0.332 63.542 63.200 0.017 0.000 0.882 145 S HN 0.877 nan 8.310 nan 0.000 0.498 146 K N 1.709 122.076 120.400 -0.056 0.000 2.173 146 K HA -0.196 4.124 4.320 0.000 0.000 0.207 146 K C 1.344 177.835 176.600 -0.182 0.000 1.046 146 K CA 2.416 58.625 56.287 -0.130 0.000 0.929 146 K CB -0.995 31.452 32.500 -0.088 0.000 0.720 146 K HN 0.840 nan 8.250 nan 0.000 0.453 147 D N 0.199 120.531 120.400 -0.112 0.000 2.137 147 D HA -0.031 4.609 4.640 0.000 0.000 0.202 147 D C 1.898 178.124 176.300 -0.123 0.000 0.970 147 D CA 0.980 54.915 54.000 -0.107 0.000 0.837 147 D CB -0.040 40.727 40.800 -0.054 0.000 0.981 147 D HN 0.356 nan 8.370 nan 0.000 0.475 148 I N 1.252 121.772 120.570 -0.084 0.000 2.361 148 I HA -0.160 4.010 4.170 0.000 0.000 0.251 148 I C 2.413 178.428 176.117 -0.170 0.000 1.133 148 I CA 0.604 61.866 61.300 -0.064 0.000 1.413 148 I CB -1.100 36.931 38.000 0.052 0.000 1.073 148 I HN -0.099 nan 8.210 nan 0.000 0.424 149 V N 0.661 120.398 119.914 -0.294 0.000 2.626 149 V HA -0.152 3.968 4.120 0.000 0.000 0.252 149 V C 1.226 177.025 176.094 -0.492 0.000 1.067 149 V CA 1.384 63.386 62.300 -0.497 0.000 1.081 149 V CB -0.895 30.457 31.823 -0.785 0.000 0.686 149 V HN 0.475 nan 8.190 nan 0.000 0.468 150 T N 0.000 114.323 114.554 -0.386 0.000 3.816 150 T HA 0.000 4.350 4.350 0.000 0.000 0.228 150 T CA 0.000 61.984 62.100 -0.194 0.000 1.349 150 T CB 0.000 68.774 68.868 -0.157 0.000 0.612 150 T HN 0.000 nan 8.240 nan 0.000 0.658