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 3cwx_1_A DATA FIRST_RESID 47 DATA SEQUENCE EVNPDIIKDE VFDFVIVNRV LKKIKDLKHY DPXIEKIFXX XXXEXGLNVE DATA SEQUENCE IQINPEVKDF FTFKSISTTN KQRcFLSLRG ETREILcDNK LYNXLLAVFN DATA SEQUENCE SYDPNDLLKH ISTVESLKKI FYTITCEAVY 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 47 E HA 0.000 nan 4.350 nan 0.000 0.291 47 E C 0.000 176.574 176.600 -0.043 0.000 1.382 47 E CA 0.000 56.355 56.400 -0.074 0.000 0.976 47 E CB 0.000 29.675 29.700 -0.041 0.000 0.812 48 V N 3.815 123.713 119.914 -0.027 0.000 2.530 48 V HA 0.236 4.356 4.120 0.000 0.000 0.282 48 V C 0.194 176.278 176.094 -0.016 0.000 1.048 48 V CA -0.103 62.191 62.300 -0.011 0.000 0.997 48 V CB 1.023 32.851 31.823 0.007 0.000 0.987 48 V HN 0.247 nan 8.190 nan 0.000 0.477 49 N N 5.631 124.322 118.700 -0.015 0.000 3.091 49 N HA 0.296 5.036 4.740 0.000 0.000 0.255 49 N C -2.478 173.030 175.510 -0.003 0.000 1.204 49 N CA -1.139 51.901 53.050 -0.018 0.000 0.990 49 N CB 0.973 39.444 38.487 -0.027 0.000 1.260 49 N HN 0.455 nan 8.380 nan 0.000 0.502 50 P HA 0.008 nan 4.420 nan 0.000 0.300 50 P C 0.083 177.395 177.300 0.021 0.000 1.294 50 P CA 0.370 63.485 63.100 0.025 0.000 0.757 50 P CB 0.859 32.589 31.700 0.050 0.000 1.377 51 D N -2.543 117.876 120.400 0.032 0.000 2.218 51 D HA -0.021 4.619 4.640 0.000 0.000 0.307 51 D C 0.774 177.102 176.300 0.047 0.000 1.086 51 D CA -0.313 53.702 54.000 0.027 0.000 0.886 51 D CB -0.247 40.563 40.800 0.018 0.000 1.645 51 D HN 0.253 nan 8.370 nan 0.000 0.523 52 I N 1.313 121.924 120.570 0.067 0.000 2.826 52 I HA 0.118 4.288 4.170 0.000 0.000 0.295 52 I C 0.149 176.357 176.117 0.152 0.000 1.213 52 I CA 0.776 62.130 61.300 0.090 0.000 1.436 52 I CB 0.986 39.036 38.000 0.084 0.000 1.348 52 I HN 0.521 nan 8.210 nan 0.000 0.570 53 I N 4.356 125.013 120.570 0.144 0.000 4.592 53 I HA 0.017 4.187 4.170 0.000 0.000 0.404 53 I C 0.770 176.978 176.117 0.152 0.000 1.013 53 I CA 0.004 61.425 61.300 0.201 0.000 1.376 53 I CB -0.036 38.018 38.000 0.089 0.000 2.588 53 I HN 0.626 nan 8.210 nan 0.000 0.794 54 K N 0.256 120.715 120.400 0.098 0.000 2.352 54 K HA 0.188 4.508 4.320 0.000 0.000 0.194 54 K C 1.117 177.753 176.600 0.060 0.000 1.038 54 K CA 0.738 57.066 56.287 0.068 0.000 1.023 54 K CB 0.185 32.712 32.500 0.045 0.000 0.840 54 K HN 0.260 nan 8.250 nan 0.000 0.519 55 D N 1.058 121.496 120.400 0.062 0.000 2.799 55 D HA -0.015 4.625 4.640 0.000 0.000 0.267 55 D C 0.269 176.581 176.300 0.019 0.000 1.468 55 D CA 0.014 54.034 54.000 0.034 0.000 1.077 55 D CB -0.150 40.663 40.800 0.022 0.000 1.065 55 D HN 0.085 nan 8.370 nan 0.000 0.359 56 E N -0.360 119.838 120.200 -0.003 0.000 2.504 56 E HA 0.133 4.483 4.350 0.000 0.000 0.266 56 E C -0.547 175.980 176.600 -0.121 0.000 1.239 56 E CA 0.170 56.507 56.400 -0.105 0.000 1.064 56 E CB 0.528 30.114 29.700 -0.191 0.000 0.996 56 E HN 0.109 nan 8.360 nan 0.000 0.479 57 V N 0.376 120.108 119.914 -0.303 0.000 3.040 57 V HA 0.581 4.701 4.120 0.000 0.000 0.312 57 V C -0.772 175.033 176.094 -0.482 0.000 1.115 57 V CA -0.938 61.246 62.300 -0.193 0.000 0.998 57 V CB 1.384 33.160 31.823 -0.078 0.000 1.042 57 V HN 0.546 nan 8.190 nan 0.000 0.433 58 F N -0.624 119.324 119.950 -0.003 0.000 2.620 58 F HA 0.566 5.093 4.527 0.000 0.000 0.320 58 F C 0.741 176.488 175.800 -0.089 0.000 1.069 58 F CA -0.755 57.216 58.000 -0.048 0.000 0.953 58 F CB 1.862 40.925 39.000 0.106 0.000 1.322 58 F HN 0.419 nan 8.300 nan 0.000 0.479 59 D N 0.215 120.594 120.400 -0.034 0.000 2.346 59 D HA 0.046 4.686 4.640 0.000 0.000 0.206 59 D C 0.288 176.608 176.300 0.033 0.000 1.001 59 D CA 0.617 54.584 54.000 -0.055 0.000 0.871 59 D CB 0.019 40.735 40.800 -0.141 0.000 0.943 59 D HN 0.072 nan 8.370 nan 0.000 0.518 60 F N 1.864 121.895 119.950 0.135 0.000 2.514 60 F HA -0.114 4.413 4.527 0.000 0.000 0.399 60 F C 1.929 177.725 175.800 -0.007 0.000 1.011 60 F CA -0.540 57.494 58.000 0.056 0.000 1.109 60 F CB -0.171 38.831 39.000 0.002 0.000 0.980 60 F HN -0.236 nan 8.300 nan 0.000 0.538 61 V N 3.598 123.621 119.914 0.182 0.000 2.252 61 V HA -0.329 3.791 4.120 0.000 0.000 0.249 61 V C 2.184 178.187 176.094 -0.152 0.000 1.056 61 V CA 1.717 64.020 62.300 0.005 0.000 1.022 61 V CB -1.013 30.824 31.823 0.023 0.000 0.641 61 V HN 0.676 nan 8.190 nan 0.000 0.445 62 I N -0.079 120.418 120.570 -0.123 0.000 2.567 62 I HA -0.133 4.037 4.170 0.000 0.000 0.257 62 I C 2.094 178.116 176.117 -0.158 0.000 1.184 62 I CA 0.995 62.181 61.300 -0.191 0.000 1.451 62 I CB -0.316 37.669 38.000 -0.025 0.000 1.089 62 I HN 0.102 nan 8.210 nan 0.000 0.441 63 V N 0.624 120.475 119.914 -0.105 0.000 2.239 63 V HA -0.210 3.910 4.120 0.000 0.000 0.242 63 V C 1.327 177.395 176.094 -0.043 0.000 1.038 63 V CA 2.094 64.336 62.300 -0.097 0.000 1.002 63 V CB -0.827 30.934 31.823 -0.105 0.000 0.641 63 V HN 0.454 nan 8.190 nan 0.000 0.449 64 N N -0.200 118.497 118.700 -0.006 0.000 2.416 64 N HA 0.114 4.854 4.740 0.000 0.000 0.215 64 N C 1.155 176.633 175.510 -0.053 0.000 1.208 64 N CA 0.091 53.143 53.050 0.003 0.000 0.834 64 N CB 0.162 38.673 38.487 0.039 0.000 1.072 64 N HN 0.288 nan 8.380 nan 0.000 0.472 65 R N -1.080 119.348 120.500 -0.120 0.000 2.599 65 R HA 0.165 4.505 4.340 0.000 0.000 0.248 65 R C 0.262 176.468 176.300 -0.158 0.000 0.970 65 R CA 0.325 56.322 56.100 -0.171 0.000 1.188 65 R CB 0.875 30.959 30.300 -0.360 0.000 1.736 65 R HN 0.073 nan 8.270 nan 0.000 0.504 66 V N -0.152 119.671 119.914 -0.151 0.000 3.442 66 V HA 0.015 4.135 4.120 0.000 0.000 0.205 66 V C 1.571 177.630 176.094 -0.059 0.000 1.320 66 V CA 0.128 62.374 62.300 -0.089 0.000 1.306 66 V CB -0.283 31.474 31.823 -0.110 0.000 1.267 66 V HN -0.062 nan 8.190 nan 0.000 0.538 67 L N 1.067 122.240 121.223 -0.083 0.000 1.944 67 L HA -0.174 4.167 4.340 0.000 0.000 0.218 67 L C 2.339 179.187 176.870 -0.036 0.000 1.075 67 L CA 2.151 56.944 54.840 -0.078 0.000 0.767 67 L CB -1.062 40.939 42.059 -0.097 0.000 0.890 67 L HN 0.299 nan 8.230 nan 0.000 0.434 68 K N -0.740 119.650 120.400 -0.018 0.000 2.211 68 K HA -0.203 4.117 4.320 0.000 0.000 0.204 68 K C 1.769 178.379 176.600 0.016 0.000 1.047 68 K CA 1.075 57.369 56.287 0.012 0.000 0.935 68 K CB -0.133 32.385 32.500 0.031 0.000 0.728 68 K HN 0.160 nan 8.250 nan 0.000 0.452 69 K N 0.742 121.148 120.400 0.010 0.000 2.476 69 K HA 0.131 4.452 4.320 0.000 0.000 0.196 69 K C -0.400 176.228 176.600 0.047 0.000 1.025 69 K CA -0.051 56.251 56.287 0.025 0.000 1.138 69 K CB 0.269 32.780 32.500 0.018 0.000 0.860 69 K HN 0.006 nan 8.250 nan 0.000 0.515 70 I N 2.087 122.685 120.570 0.047 0.000 2.377 70 I HA 0.115 4.285 4.170 0.000 0.000 0.293 70 I C -0.401 175.773 176.117 0.095 0.000 0.987 70 I CA -0.766 60.586 61.300 0.088 0.000 1.185 70 I CB 1.660 39.696 38.000 0.060 0.000 1.341 70 I HN -0.137 nan 8.210 nan 0.000 0.455 71 K N 5.161 125.638 120.400 0.128 0.000 2.310 71 K HA 0.206 4.526 4.320 0.000 0.000 0.290 71 K C -0.686 175.984 176.600 0.116 0.000 1.077 71 K CA -0.374 55.974 56.287 0.103 0.000 0.922 71 K CB 0.270 32.824 32.500 0.091 0.000 1.057 71 K HN 0.554 nan 8.250 nan 0.000 0.479 72 D N 2.636 123.079 120.400 0.072 0.000 3.830 72 D HA -0.149 4.491 4.640 0.000 0.000 0.247 72 D C 0.400 176.745 176.300 0.075 0.000 1.073 72 D CA 0.005 54.037 54.000 0.053 0.000 1.116 72 D CB -0.224 40.593 40.800 0.029 0.000 0.909 72 D HN 0.404 nan 8.370 nan 0.000 0.418 73 L N 2.579 123.834 121.223 0.053 0.000 2.093 73 L HA -0.073 4.267 4.340 0.000 0.000 0.208 73 L C 2.167 179.045 176.870 0.014 0.000 1.085 73 L CA 1.656 56.521 54.840 0.042 0.000 0.755 73 L CB -0.547 41.507 42.059 -0.009 0.000 0.904 73 L HN 0.344 nan 8.230 nan 0.000 0.435 74 K N -0.938 119.459 120.400 -0.004 0.000 2.281 74 K HA -0.233 4.088 4.320 0.000 0.000 0.203 74 K C 1.951 178.516 176.600 -0.058 0.000 1.046 74 K CA 0.941 57.213 56.287 -0.025 0.000 0.938 74 K CB -0.733 31.759 32.500 -0.014 0.000 0.737 74 K HN 0.468 nan 8.250 nan 0.000 0.458 75 H N -0.144 118.789 119.070 -0.229 0.000 2.321 75 H HA -0.121 4.435 4.556 0.001 0.000 0.300 75 H C 0.746 175.798 175.328 -0.459 0.000 1.087 75 H CA 1.681 57.467 56.048 -0.436 0.000 1.319 75 H CB -0.271 29.074 29.762 -0.695 0.000 1.379 75 H HN 0.225 nan 8.280 nan 0.000 0.501 76 Y N 1.180 121.358 120.300 -0.202 0.000 2.496 76 Y HA 0.102 4.652 4.550 0.000 0.000 0.313 76 Y C 0.073 175.862 175.900 -0.185 0.000 1.184 76 Y CA -0.008 57.939 58.100 -0.254 0.000 1.275 76 Y CB -0.169 38.126 38.460 -0.275 0.000 1.103 76 Y HN 0.151 nan 8.280 nan 0.000 0.513 77 D N 0.468 120.823 120.400 -0.076 0.000 2.755 77 D HA -0.184 4.456 4.640 0.000 0.000 0.227 77 D C -2.228 174.052 176.300 -0.034 0.000 1.211 77 D CA 0.324 54.293 54.000 -0.053 0.000 0.663 77 D CB -0.691 40.077 40.800 -0.054 0.000 0.983 77 D HN 0.295 nan 8.370 nan 0.000 0.407 81 E N 4.269 124.423 120.200 -0.076 0.000 2.359 81 E HA 0.543 4.893 4.350 0.000 0.000 0.266 81 E C -1.046 175.527 176.600 -0.045 0.000 0.920 81 E CA -1.107 55.258 56.400 -0.058 0.000 0.788 81 E CB 3.051 32.703 29.700 -0.079 0.000 1.279 81 E HN 0.344 nan 8.360 nan 0.000 0.438 82 K N 1.332 121.724 120.400 -0.013 0.000 2.143 82 K HA 0.457 4.777 4.320 0.000 0.000 0.272 82 K C -0.428 176.145 176.600 -0.044 0.000 1.001 82 K CA -0.388 55.912 56.287 0.023 0.000 0.915 82 K CB 1.019 33.562 32.500 0.070 0.000 1.047 82 K HN 0.367 nan 8.250 nan 0.000 0.458 83 I N 4.168 124.719 120.570 -0.031 0.000 2.330 83 I HA 0.187 4.357 4.170 0.000 0.000 0.289 83 I C -0.328 175.780 176.117 -0.014 0.000 1.001 83 I CA -0.644 60.561 61.300 -0.158 0.000 1.193 83 I CB 0.257 38.165 38.000 -0.153 0.000 1.345 83 I HN 0.529 nan 8.210 nan 0.000 0.461 93 L N 0.742 121.758 121.223 -0.344 0.000 2.410 93 L HA 0.790 5.130 4.340 0.000 0.000 0.270 93 L C -1.032 175.633 176.870 -0.341 0.000 0.983 93 L CA -0.922 53.679 54.840 -0.397 0.000 0.822 93 L CB 2.287 43.913 42.059 -0.722 0.000 1.285 93 L HN 0.578 nan 8.230 nan 0.000 0.409 94 N N 3.945 122.508 118.700 -0.228 0.000 2.569 94 N HA 0.482 5.223 4.740 0.000 0.000 0.254 94 N C -1.768 173.642 175.510 -0.167 0.000 1.004 94 N CA -0.265 52.670 53.050 -0.190 0.000 0.904 94 N CB 1.309 39.698 38.487 -0.163 0.000 1.165 94 N HN 0.319 nan 8.380 nan 0.000 0.513 95 V N 2.384 122.197 119.914 -0.167 0.000 2.547 95 V HA 0.516 4.636 4.120 0.000 0.000 0.299 95 V C -0.043 175.986 176.094 -0.108 0.000 1.040 95 V CA -0.667 61.557 62.300 -0.127 0.000 0.913 95 V CB 1.648 33.408 31.823 -0.105 0.000 0.992 95 V HN 0.603 nan 8.190 nan 0.000 0.449 96 E N 4.011 124.166 120.200 -0.074 0.000 2.278 96 E HA 0.555 4.906 4.350 0.000 0.000 0.272 96 E C -1.880 174.709 176.600 -0.018 0.000 0.890 96 E CA -0.518 55.850 56.400 -0.054 0.000 0.770 96 E CB 2.132 31.791 29.700 -0.069 0.000 1.212 96 E HN 0.604 nan 8.360 nan 0.000 0.415 97 I N 3.342 123.933 120.570 0.035 0.000 2.465 97 I HA 0.198 4.368 4.170 0.000 0.000 0.291 97 I C -0.067 176.091 176.117 0.068 0.000 1.014 97 I CA -0.917 60.384 61.300 0.003 0.000 1.093 97 I CB 1.955 39.869 38.000 -0.144 0.000 1.267 97 I HN 0.287 nan 8.210 nan 0.000 0.431 98 Q N 5.540 125.384 119.800 0.073 0.000 2.314 98 Q HA 0.348 4.688 4.340 0.000 0.000 0.258 98 Q C 0.789 176.927 176.000 0.229 0.000 0.954 98 Q CA 0.055 55.930 55.803 0.119 0.000 0.890 98 Q CB 2.157 30.947 28.738 0.087 0.000 1.210 98 Q HN 0.679 nan 8.270 nan 0.000 0.410 99 I N 0.675 121.353 120.570 0.181 0.000 2.703 99 I HA -0.082 4.088 4.170 0.000 0.000 0.259 99 I C 0.602 176.912 176.117 0.322 0.000 1.151 99 I CA 0.465 61.883 61.300 0.196 0.000 1.470 99 I CB 0.151 38.039 38.000 -0.186 0.000 1.112 99 I HN 0.440 nan 8.210 nan 0.000 0.437 100 N N 1.646 120.517 118.700 0.286 0.000 2.976 100 N HA 0.207 4.947 4.740 0.000 0.000 0.255 100 N C -1.838 173.737 175.510 0.108 0.000 1.312 100 N CA -2.112 51.068 53.050 0.217 0.000 0.897 100 N CB 0.843 39.458 38.487 0.213 0.000 1.184 100 N HN -0.146 nan 8.380 nan 0.000 0.497 101 P HA -0.216 nan 4.420 nan 0.000 0.217 101 P C 0.852 178.117 177.300 -0.058 0.000 1.148 101 P CA 1.296 64.349 63.100 -0.079 0.000 0.834 101 P CB 0.314 31.816 31.700 -0.331 0.000 0.783 102 E N -0.105 120.065 120.200 -0.050 0.000 2.150 102 E HA -0.055 4.296 4.350 0.000 0.000 0.193 102 E C 0.459 177.042 176.600 -0.029 0.000 0.985 102 E CA 0.869 57.247 56.400 -0.037 0.000 0.814 102 E CB -0.688 28.995 29.700 -0.028 0.000 0.752 102 E HN 0.108 nan 8.360 nan 0.000 0.466 103 V N 2.356 122.258 119.914 -0.020 0.000 2.326 103 V HA 0.192 4.312 4.120 0.000 0.000 0.281 103 V C -0.103 176.041 176.094 0.083 0.000 1.015 103 V CA -1.180 61.113 62.300 -0.012 0.000 0.823 103 V CB 1.202 32.932 31.823 -0.155 0.000 1.009 103 V HN 0.057 nan 8.190 nan 0.000 0.436 104 K N 4.124 124.565 120.400 0.069 0.000 2.416 104 K HA 0.110 4.430 4.320 0.000 0.000 0.283 104 K C 0.435 177.103 176.600 0.112 0.000 1.037 104 K CA 0.486 56.817 56.287 0.073 0.000 0.995 104 K CB 0.051 32.574 32.500 0.039 0.000 0.938 104 K HN 0.690 nan 8.250 nan 0.000 0.475 105 D N 2.889 123.354 120.400 0.108 0.000 2.983 105 D HA -0.254 4.386 4.640 0.000 0.000 0.225 105 D C 0.140 176.520 176.300 0.134 0.000 1.174 105 D CA 1.037 55.093 54.000 0.094 0.000 0.831 105 D CB -1.458 39.369 40.800 0.046 0.000 1.104 105 D HN 0.610 nan 8.370 nan 0.000 0.421 106 F N -0.012 119.969 119.950 0.053 0.000 2.163 106 F HA 0.105 4.632 4.527 0.000 0.000 0.297 106 F C 0.559 176.423 175.800 0.106 0.000 1.094 106 F CA 0.896 58.927 58.000 0.051 0.000 1.290 106 F CB 0.291 39.319 39.000 0.047 0.000 1.017 106 F HN -0.014 nan 8.300 nan 0.000 0.483 107 F N 1.260 121.256 119.950 0.077 0.000 2.671 107 F HA 0.362 4.890 4.527 0.000 0.000 0.332 107 F C -0.515 175.308 175.800 0.040 0.000 1.189 107 F CA -1.316 56.665 58.000 -0.031 0.000 0.988 107 F CB 0.577 39.611 39.000 0.057 0.000 1.258 107 F HN -0.039 nan 8.300 nan 0.000 0.471 108 T N 2.119 116.657 114.554 -0.027 0.000 2.907 108 T HA 0.707 5.057 4.350 0.000 0.000 0.292 108 T C -1.302 173.359 174.700 -0.064 0.000 1.043 108 T CA -0.693 61.379 62.100 -0.047 0.000 1.003 108 T CB 2.181 71.050 68.868 0.002 0.000 1.084 108 T HN 0.374 nan 8.240 nan 0.000 0.483 109 F N 1.195 121.080 119.950 -0.108 0.000 2.458 109 F HA 0.780 5.307 4.527 0.001 0.000 0.336 109 F C -0.307 175.497 175.800 0.007 0.000 1.114 109 F CA -0.821 57.155 58.000 -0.039 0.000 0.987 109 F CB 1.623 40.634 39.000 0.019 0.000 1.130 109 F HN 0.737 nan 8.300 nan 0.000 0.458 110 K N 3.144 123.083 120.400 -0.769 0.000 2.422 110 K HA 0.577 4.898 4.320 0.000 0.000 0.251 110 K C -1.545 174.640 176.600 -0.692 0.000 0.933 110 K CA -0.757 55.207 56.287 -0.537 0.000 0.798 110 K CB 2.009 34.360 32.500 -0.249 0.000 1.238 110 K HN 0.537 nan 8.250 nan 0.000 0.428 111 S N 4.694 120.154 115.700 -0.401 0.000 2.789 111 S HA 0.421 4.891 4.470 0.000 0.000 0.286 111 S C -1.095 173.428 174.600 -0.128 0.000 1.153 111 S CA -0.784 57.286 58.200 -0.217 0.000 1.084 111 S CB 0.325 63.462 63.200 -0.105 0.000 1.036 111 S HN 0.426 nan 8.310 nan 0.000 0.484 112 I N 3.971 124.519 120.570 -0.037 0.000 2.337 112 I HA 0.392 4.563 4.170 0.000 0.000 0.291 112 I C 0.735 176.798 176.117 -0.091 0.000 1.046 112 I CA -0.141 61.118 61.300 -0.068 0.000 1.324 112 I CB 0.440 38.437 38.000 -0.004 0.000 1.409 112 I HN 0.448 nan 8.210 nan 0.000 0.494 113 S N 4.432 119.999 115.700 -0.222 0.000 2.537 113 S HA 0.803 5.274 4.470 0.000 0.000 0.301 113 S C 0.324 174.839 174.600 -0.141 0.000 1.092 113 S CA -0.476 57.562 58.200 -0.271 0.000 1.048 113 S CB 1.853 64.619 63.200 -0.723 0.000 1.053 113 S HN 0.804 nan 8.310 nan 0.000 0.501 114 T N -0.743 113.868 114.554 0.094 0.000 2.693 114 T HA 0.415 4.765 4.350 0.000 0.000 0.278 114 T C 1.265 176.192 174.700 0.379 0.000 0.994 114 T CA -0.467 61.763 62.100 0.216 0.000 1.033 114 T CB 0.346 69.299 68.868 0.141 0.000 1.342 114 T HN 0.319 nan 8.240 nan 0.000 0.538 115 T N 1.051 115.760 114.554 0.258 0.000 2.607 115 T HA -0.105 4.245 4.350 0.000 0.000 0.267 115 T C 1.493 176.282 174.700 0.149 0.000 1.049 115 T CA 1.797 64.005 62.100 0.180 0.000 1.162 115 T CB -0.491 68.445 68.868 0.112 0.000 0.863 115 T HN 0.692 nan 8.240 nan 0.000 0.424 116 N N -0.115 118.663 118.700 0.131 0.000 2.171 116 N HA 0.098 4.839 4.740 0.000 0.000 0.212 116 N C -0.031 175.549 175.510 0.116 0.000 1.184 116 N CA 0.018 53.132 53.050 0.106 0.000 0.888 116 N CB 0.667 39.196 38.487 0.070 0.000 1.038 116 N HN 0.185 nan 8.380 nan 0.000 0.517 117 K N 1.205 121.682 120.400 0.129 0.000 2.316 117 K HA 0.278 4.598 4.320 0.000 0.000 0.251 117 K C -1.277 175.385 176.600 0.103 0.000 0.934 117 K CA -0.270 56.078 56.287 0.101 0.000 0.802 117 K CB 2.228 34.775 32.500 0.078 0.000 1.171 117 K HN -0.026 nan 8.250 nan 0.000 0.426 118 Q N 3.237 123.086 119.800 0.083 0.000 2.353 118 Q HA 0.375 4.716 4.340 0.000 0.000 0.268 118 Q C -1.180 174.836 176.000 0.026 0.000 1.045 118 Q CA -0.728 55.112 55.803 0.062 0.000 0.811 118 Q CB 1.839 30.635 28.738 0.096 0.000 1.305 118 Q HN 0.515 nan 8.270 nan 0.000 0.447 119 R N 1.655 122.164 120.500 0.015 0.000 2.561 119 R HA 0.562 4.902 4.340 0.000 0.000 0.297 119 R C -1.261 174.953 176.300 -0.144 0.000 0.969 119 R CA -0.490 55.567 56.100 -0.071 0.000 0.879 119 R CB 1.588 31.932 30.300 0.073 0.000 1.178 119 R HN 0.613 nan 8.270 nan 0.000 0.445 120 c N 3.100 121.445 118.600 -0.424 0.000 2.455 120 c HA 0.683 5.253 4.570 0.000 0.000 0.320 120 c C -0.980 172.702 174.090 -0.678 0.000 1.226 120 c CA -0.861 55.254 56.329 -0.357 0.000 1.569 120 c CB 0.191 42.686 42.510 -0.025 0.000 2.200 120 c HN 0.686 nan 8.230 nan 0.000 0.491 121 F N 2.187 121.991 119.950 -0.242 0.000 2.574 121 F HA 0.580 5.107 4.527 0.001 0.000 0.313 121 F C -0.192 175.553 175.800 -0.092 0.000 1.130 121 F CA -0.687 57.234 58.000 -0.131 0.000 0.936 121 F CB 0.856 39.774 39.000 -0.138 0.000 1.219 121 F HN 0.243 nan 8.300 nan 0.000 0.445 122 L N 2.317 123.694 121.223 0.257 0.000 2.307 122 L HA 0.617 4.958 4.340 0.000 0.000 0.282 122 L C -0.041 177.032 176.870 0.339 0.000 1.051 122 L CA -0.504 54.519 54.840 0.304 0.000 0.804 122 L CB 1.837 44.181 42.059 0.475 0.000 1.197 122 L HN 0.638 nan 8.230 nan 0.000 0.431 123 S N 3.761 119.548 115.700 0.144 0.000 2.647 123 S HA 0.625 5.095 4.470 0.000 0.000 0.300 123 S C -1.260 173.283 174.600 -0.095 0.000 1.129 123 S CA -0.524 57.719 58.200 0.073 0.000 1.029 123 S CB 1.201 64.424 63.200 0.038 0.000 1.007 123 S HN 0.401 nan 8.310 nan 0.000 0.484 124 L N 5.849 126.800 121.223 -0.454 0.000 2.372 124 L HA 0.650 4.991 4.340 0.000 0.000 0.274 124 L C 0.527 177.089 176.870 -0.513 0.000 0.988 124 L CA 0.217 54.644 54.840 -0.689 0.000 0.833 124 L CB 0.900 42.070 42.059 -1.482 0.000 1.236 124 L HN 0.891 nan 8.230 nan 0.000 0.410 125 R N 4.217 124.372 120.500 -0.576 0.000 3.516 125 R HA -0.229 4.111 4.340 0.000 0.000 0.271 125 R C 0.968 177.156 176.300 -0.186 0.000 1.098 125 R CA 0.811 56.650 56.100 -0.435 0.000 0.732 125 R CB -1.972 28.071 30.300 -0.427 0.000 1.152 125 R HN 1.332 nan 8.270 nan 0.000 0.455 126 G N 0.022 108.746 108.800 -0.127 0.000 2.234 126 G HA2 -0.358 3.602 3.960 0.000 0.000 0.235 126 G HA3 -0.358 3.602 3.960 0.000 0.000 0.235 126 G C -0.119 174.773 174.900 -0.014 0.000 0.997 126 G CA 0.330 45.398 45.100 -0.054 0.000 0.623 126 G HN 0.554 nan 8.290 nan 0.000 0.514 127 E N 1.359 121.565 120.200 0.010 0.000 2.115 127 E HA 0.608 4.959 4.350 0.000 0.000 0.282 127 E C -0.336 176.397 176.600 0.222 0.000 0.987 127 E CA -0.262 56.209 56.400 0.118 0.000 0.797 127 E CB 0.731 30.544 29.700 0.189 0.000 1.086 127 E HN 0.046 nan 8.360 nan 0.000 0.397 128 T N 5.426 120.080 114.554 0.166 0.000 2.767 128 T HA 0.409 4.759 4.350 0.000 0.000 0.288 128 T C -0.405 174.433 174.700 0.229 0.000 0.963 128 T CA -0.607 61.617 62.100 0.205 0.000 1.019 128 T CB 0.646 69.555 68.868 0.069 0.000 0.923 128 T HN 0.422 nan 8.240 nan 0.000 0.468 129 R N 2.196 122.872 120.500 0.294 0.000 2.534 129 R HA 0.367 4.708 4.340 0.000 0.000 0.301 129 R C -0.260 176.143 176.300 0.172 0.000 0.961 129 R CA -0.847 55.332 56.100 0.131 0.000 0.871 129 R CB 2.157 32.354 30.300 -0.171 0.000 1.170 129 R HN 0.645 nan 8.270 nan 0.000 0.446 130 E N 3.017 123.264 120.200 0.079 0.000 2.383 130 E HA 0.261 4.612 4.350 0.000 0.000 0.264 130 E C -0.888 175.582 176.600 -0.216 0.000 1.050 130 E CA -0.239 55.995 56.400 -0.277 0.000 0.896 130 E CB 0.891 30.391 29.700 -0.333 0.000 0.982 130 E HN 0.471 nan 8.360 nan 0.000 0.424 131 I N 3.896 124.301 120.570 -0.276 0.000 2.802 131 I HA 0.222 4.392 4.170 0.000 0.000 0.298 131 I C -1.442 174.577 176.117 -0.163 0.000 1.176 131 I CA -1.290 59.921 61.300 -0.149 0.000 1.025 131 I CB 1.440 39.408 38.000 -0.053 0.000 1.243 131 I HN 0.581 nan 8.210 nan 0.000 0.424 132 L N 7.527 128.675 121.223 -0.125 0.000 2.584 132 L HA 0.165 4.505 4.340 0.000 0.000 0.272 132 L C -0.655 176.135 176.870 -0.133 0.000 1.195 132 L CA 0.291 55.059 54.840 -0.119 0.000 0.920 132 L CB -0.210 41.790 42.059 -0.098 0.000 1.173 132 L HN 0.657 nan 8.230 nan 0.000 0.489 133 c N 6.232 124.763 118.600 -0.115 0.000 2.520 133 c HA 0.541 5.112 4.570 0.000 0.000 0.369 133 c C 0.214 174.143 174.090 -0.269 0.000 1.244 133 c CA -0.565 55.687 56.329 -0.128 0.000 1.677 133 c CB -1.708 40.843 42.510 0.070 0.000 2.324 133 c HN 0.915 nan 8.230 nan 0.000 0.557 134 D N 1.739 121.770 120.400 -0.615 0.000 2.768 134 D HA 0.153 4.793 4.640 0.000 0.000 0.327 134 D C 0.300 176.108 176.300 -0.820 0.000 1.302 134 D CA -0.655 53.025 54.000 -0.534 0.000 0.897 134 D CB 0.130 40.785 40.800 -0.243 0.000 1.420 134 D HN 0.094 nan 8.370 nan 0.000 0.494 135 N N 0.184 118.694 118.700 -0.317 0.000 2.043 135 N HA -0.128 4.612 4.740 0.000 0.000 0.193 135 N C 1.415 176.847 175.510 -0.131 0.000 1.037 135 N CA 1.265 54.253 53.050 -0.103 0.000 0.851 135 N CB -0.281 38.219 38.487 0.021 0.000 1.027 135 N HN 0.433 nan 8.380 nan 0.000 0.422 136 K N 0.490 120.812 120.400 -0.130 0.000 2.127 136 K HA -0.217 4.103 4.320 0.000 0.000 0.212 136 K C 1.970 178.501 176.600 -0.114 0.000 1.050 136 K CA 1.180 57.408 56.287 -0.098 0.000 0.929 136 K CB -0.510 31.935 32.500 -0.092 0.000 0.715 136 K HN 0.160 nan 8.250 nan 0.000 0.457 137 L N 0.016 121.116 121.223 -0.204 0.000 2.095 137 L HA -0.114 4.226 4.340 0.000 0.000 0.204 137 L C 2.148 178.961 176.870 -0.096 0.000 1.080 137 L CA 1.364 56.098 54.840 -0.176 0.000 0.759 137 L CB -0.474 41.449 42.059 -0.227 0.000 0.914 137 L HN 0.047 nan 8.230 nan 0.000 0.439 138 Y N 0.582 120.846 120.300 -0.059 0.000 2.070 138 Y HA -0.191 4.359 4.550 0.000 0.000 0.280 138 Y C 1.653 177.509 175.900 -0.074 0.000 1.148 138 Y CA 0.452 58.510 58.100 -0.070 0.000 1.125 138 Y CB -1.725 36.719 38.460 -0.026 0.000 0.975 138 Y HN 0.348 nan 8.280 nan 0.000 0.492 142 L N 0.651 121.839 121.223 -0.059 0.000 2.095 142 L HA 0.029 4.369 4.340 0.000 0.000 0.204 142 L C 2.753 179.630 176.870 0.011 0.000 1.080 142 L CA 1.437 56.296 54.840 0.032 0.000 0.759 142 L CB -0.396 41.693 42.059 0.049 0.000 0.914 142 L HN 0.333 nan 8.230 nan 0.000 0.439 143 A N -0.004 122.800 122.820 -0.028 0.000 1.892 143 A HA -0.202 4.119 4.320 0.000 0.000 0.218 143 A C 2.318 179.886 177.584 -0.027 0.000 1.188 143 A CA 2.236 54.264 52.037 -0.014 0.000 0.631 143 A CB -0.948 18.035 19.000 -0.028 0.000 0.822 143 A HN 0.188 nan 8.150 nan 0.000 0.447 144 V N -1.233 118.576 119.914 -0.174 0.000 2.223 144 V HA -0.255 3.866 4.120 0.000 0.000 0.244 144 V C 2.342 178.388 176.094 -0.079 0.000 1.045 144 V CA 2.252 64.400 62.300 -0.254 0.000 1.000 144 V CB -1.117 30.337 31.823 -0.615 0.000 0.635 144 V HN 0.615 nan 8.190 nan 0.000 0.445 145 F N 0.472 120.385 119.950 -0.061 0.000 2.171 145 F HA -0.119 4.409 4.527 0.000 0.000 0.300 145 F C 2.174 178.147 175.800 0.288 0.000 1.090 145 F CA 1.643 59.578 58.000 -0.109 0.000 1.293 145 F CB -0.494 38.265 39.000 -0.402 0.000 1.013 145 F HN 0.194 nan 8.300 nan 0.000 0.486 146 N N -0.283 118.614 118.700 0.328 0.000 2.515 146 N HA -0.081 4.659 4.740 0.000 0.000 0.191 146 N C 1.182 176.825 175.510 0.222 0.000 1.182 146 N CA 0.578 53.780 53.050 0.253 0.000 0.879 146 N CB -0.042 38.539 38.487 0.157 0.000 0.984 146 N HN 0.180 nan 8.380 nan 0.000 0.453 147 S N -0.986 114.890 115.700 0.293 0.000 2.557 147 S HA -0.005 4.465 4.470 0.000 0.000 0.223 147 S C 0.083 174.853 174.600 0.284 0.000 0.969 147 S CA -0.701 57.660 58.200 0.269 0.000 0.927 147 S CB -0.316 63.056 63.200 0.286 0.000 0.806 147 S HN 0.332 nan 8.310 nan 0.000 0.489 148 Y N 2.870 123.211 120.300 0.068 0.000 2.539 148 Y HA 0.455 5.006 4.550 0.001 0.000 0.352 148 Y C -0.661 175.152 175.900 -0.146 0.000 1.004 148 Y CA -0.526 57.435 58.100 -0.231 0.000 1.278 148 Y CB 0.263 38.482 38.460 -0.402 0.000 1.136 148 Y HN 0.157 nan 8.280 nan 0.000 0.528 149 D N 8.754 128.749 120.400 -0.675 0.000 2.549 149 D HA 0.293 4.933 4.640 0.000 0.000 0.251 149 D C -2.254 173.667 176.300 -0.630 0.000 1.153 149 D CA -2.644 50.996 54.000 -0.600 0.000 0.861 149 D CB 2.354 43.007 40.800 -0.245 0.000 1.207 149 D HN 0.272 nan 8.370 nan 0.000 0.543 150 P HA -0.085 nan 4.420 nan 0.000 0.218 150 P C 0.528 177.716 177.300 -0.186 0.000 1.146 150 P CA 0.838 63.716 63.100 -0.369 0.000 0.813 150 P CB 0.312 31.863 31.700 -0.249 0.000 0.778 151 N N -1.048 117.551 118.700 -0.168 0.000 2.322 151 N HA -0.018 4.722 4.740 0.000 0.000 0.194 151 N C 0.063 175.533 175.510 -0.067 0.000 1.126 151 N CA 0.668 53.662 53.050 -0.093 0.000 0.845 151 N CB 0.048 38.489 38.487 -0.077 0.000 0.976 151 N HN 0.102 nan 8.380 nan 0.000 0.475 152 D N 0.165 120.518 120.400 -0.078 0.000 3.407 152 D HA 0.146 4.787 4.640 0.000 0.000 0.291 152 D C 1.021 177.321 176.300 0.001 0.000 1.309 152 D CA -0.160 53.821 54.000 -0.031 0.000 0.747 152 D CB -0.116 40.668 40.800 -0.026 0.000 1.343 152 D HN -0.073 nan 8.370 nan 0.000 0.631 153 L N 0.294 121.529 121.223 0.020 0.000 2.079 153 L HA -0.159 4.182 4.340 0.000 0.000 0.210 153 L C 2.338 179.292 176.870 0.140 0.000 1.081 153 L CA 0.812 55.714 54.840 0.103 0.000 0.752 153 L CB -0.217 41.912 42.059 0.116 0.000 0.896 153 L HN 0.292 nan 8.230 nan 0.000 0.433 154 L N 0.440 121.714 121.223 0.085 0.000 2.043 154 L HA -0.254 4.086 4.340 0.000 0.000 0.212 154 L C 2.528 179.448 176.870 0.083 0.000 1.075 154 L CA 1.858 56.742 54.840 0.074 0.000 0.752 154 L CB -0.472 41.614 42.059 0.046 0.000 0.891 154 L HN 0.034 nan 8.230 nan 0.000 0.432 155 K N -1.027 119.424 120.400 0.085 0.000 2.063 155 K HA -0.254 4.066 4.320 0.000 0.000 0.208 155 K C 2.265 178.946 176.600 0.136 0.000 1.048 155 K CA 1.867 58.207 56.287 0.088 0.000 0.928 155 K CB -0.497 32.046 32.500 0.073 0.000 0.713 155 K HN 0.627 nan 8.250 nan 0.000 0.442 156 H N 0.185 119.311 119.070 0.093 0.000 2.293 156 H HA -0.053 4.503 4.556 0.000 0.000 0.300 156 H C 1.689 177.095 175.328 0.130 0.000 1.082 156 H CA 2.067 58.204 56.048 0.149 0.000 1.308 156 H CB -0.194 29.725 29.762 0.261 0.000 1.375 156 H HN 0.068 nan 8.280 nan 0.000 0.495 157 I N 0.108 120.735 120.570 0.094 0.000 2.103 157 I HA -0.391 3.779 4.170 0.000 0.000 0.241 157 I C 2.534 178.641 176.117 -0.017 0.000 1.036 157 I CA 1.779 63.095 61.300 0.026 0.000 1.300 157 I CB -1.528 36.511 38.000 0.066 0.000 1.010 157 I HN 0.295 nan 8.210 nan 0.000 0.406 158 S N 0.171 115.877 115.700 0.010 0.000 2.354 158 S HA -0.217 4.254 4.470 0.000 0.000 0.219 158 S C 2.074 176.665 174.600 -0.015 0.000 1.035 158 S CA 2.568 60.771 58.200 0.006 0.000 1.037 158 S CB -0.580 62.632 63.200 0.020 0.000 0.956 158 S HN 0.740 nan 8.310 nan 0.000 0.428 159 T N 0.610 115.149 114.554 -0.025 0.000 2.849 159 T HA -0.067 4.284 4.350 0.000 0.000 0.270 159 T C 1.645 176.300 174.700 -0.075 0.000 1.066 159 T CA 1.380 63.456 62.100 -0.039 0.000 1.130 159 T CB -0.609 68.245 68.868 -0.023 0.000 0.864 159 T HN 0.147 nan 8.240 nan 0.000 0.481 160 V N 1.347 121.181 119.914 -0.134 0.000 2.427 160 V HA -0.047 4.073 4.120 0.000 0.000 0.248 160 V C 2.781 178.904 176.094 0.047 0.000 1.051 160 V CA 2.062 64.320 62.300 -0.070 0.000 1.048 160 V CB -0.764 30.993 31.823 -0.110 0.000 0.666 160 V HN 0.509 nan 8.190 nan 0.000 0.456 161 E N 0.159 120.368 120.200 0.014 0.000 2.204 161 E HA -0.152 4.198 4.350 0.000 0.000 0.194 161 E C 2.362 178.995 176.600 0.056 0.000 0.989 161 E CA 1.348 57.769 56.400 0.034 0.000 0.824 161 E CB -0.327 29.388 29.700 0.025 0.000 0.756 161 E HN 0.459 nan 8.360 nan 0.000 0.477 162 S N -0.483 115.241 115.700 0.040 0.000 2.368 162 S HA -0.104 4.366 4.470 0.000 0.000 0.225 162 S C 1.571 176.212 174.600 0.068 0.000 1.030 162 S CA 0.997 59.221 58.200 0.041 0.000 0.999 162 S CB -0.281 62.926 63.200 0.011 0.000 0.844 162 S HN 0.307 nan 8.310 nan 0.000 0.459 163 L N 1.934 123.209 121.223 0.086 0.000 2.109 163 L HA 0.058 4.398 4.340 0.000 0.000 0.207 163 L C 2.003 179.031 176.870 0.263 0.000 1.086 163 L CA 1.684 56.613 54.840 0.147 0.000 0.760 163 L CB -0.546 41.582 42.059 0.115 0.000 0.910 163 L HN 0.076 nan 8.230 nan 0.000 0.437 164 K N 0.043 120.557 120.400 0.190 0.000 2.032 164 K HA -0.272 4.048 4.320 0.000 0.000 0.209 164 K C 2.080 178.799 176.600 0.198 0.000 1.048 164 K CA 1.806 58.109 56.287 0.027 0.000 0.927 164 K CB -0.375 32.075 32.500 -0.084 0.000 0.712 164 K HN 0.349 nan 8.250 nan 0.000 0.441 165 K N 1.401 121.931 120.400 0.217 0.000 2.020 165 K HA -0.188 4.132 4.320 0.000 0.000 0.212 165 K C 2.174 178.888 176.600 0.190 0.000 1.050 165 K CA 1.512 57.935 56.287 0.226 0.000 0.929 165 K CB -0.325 32.253 32.500 0.130 0.000 0.714 165 K HN -0.030 nan 8.250 nan 0.000 0.443 166 I N 0.522 121.179 120.570 0.145 0.000 2.151 166 I HA -0.265 3.905 4.170 0.000 0.000 0.243 166 I C 2.160 178.349 176.117 0.120 0.000 1.080 166 I CA 1.499 62.865 61.300 0.110 0.000 1.339 166 I CB -0.318 37.736 38.000 0.090 0.000 1.039 166 I HN 0.271 nan 8.210 nan 0.000 0.409 167 F N 0.295 120.250 119.950 0.008 0.000 2.120 167 F HA -0.322 4.205 4.527 0.000 0.000 0.300 167 F C 2.019 177.754 175.800 -0.108 0.000 1.095 167 F CA 1.779 59.733 58.000 -0.077 0.000 1.249 167 F CB -0.449 38.436 39.000 -0.193 0.000 0.995 167 F HN 0.057 nan 8.300 nan 0.000 0.480 168 Y N -1.027 119.316 120.300 0.071 0.000 2.546 168 Y HA 0.030 4.580 4.550 0.000 0.000 0.287 168 Y C 2.401 178.253 175.900 -0.081 0.000 1.158 168 Y CA 1.146 59.229 58.100 -0.028 0.000 1.307 168 Y CB -0.649 37.855 38.460 0.073 0.000 1.036 168 Y HN 0.014 nan 8.280 nan 0.000 0.532 169 T N -0.362 114.231 114.554 0.064 0.000 3.023 169 T HA 0.262 4.612 4.350 0.000 0.000 0.253 169 T C 0.560 175.243 174.700 -0.027 0.000 1.038 169 T CA -0.053 62.064 62.100 0.029 0.000 0.962 169 T CB -0.207 68.691 68.868 0.050 0.000 1.018 169 T HN -0.069 nan 8.240 nan 0.000 0.521 170 I N 3.496 124.015 120.570 -0.086 0.000 2.618 170 I HA 0.169 4.339 4.170 0.000 0.000 0.284 170 I C 0.608 176.672 176.117 -0.088 0.000 1.146 170 I CA 0.095 61.336 61.300 -0.099 0.000 1.425 170 I CB 0.814 38.720 38.000 -0.156 0.000 1.383 170 I HN 0.207 nan 8.210 nan 0.000 0.562 171 T N 2.461 116.981 114.554 -0.057 0.000 2.900 171 T HA 0.432 4.782 4.350 0.000 0.000 0.295 171 T C -0.717 173.962 174.700 -0.035 0.000 1.044 171 T CA -0.799 61.275 62.100 -0.043 0.000 0.995 171 T CB 1.372 70.226 68.868 -0.023 0.000 1.072 171 T HN 0.507 nan 8.240 nan 0.000 0.473 172 C N 3.173 122.457 119.300 -0.026 0.000 2.200 172 C HA 0.593 5.054 4.460 0.000 0.000 0.328 172 C C 0.450 175.445 174.990 0.008 0.000 1.148 172 C CA -0.516 58.492 59.018 -0.018 0.000 1.624 172 C CB -1.586 26.143 27.740 -0.018 0.000 2.167 172 C HN 0.872 nan 8.230 nan 0.000 0.484 173 E N 1.145 121.351 120.200 0.009 0.000 2.277 173 E HA 0.743 5.094 4.350 0.000 0.000 0.266 173 E C -0.646 175.968 176.600 0.023 0.000 0.901 173 E CA -0.494 55.931 56.400 0.042 0.000 0.782 173 E CB 2.281 32.009 29.700 0.047 0.000 1.228 173 E HN 0.708 nan 8.360 nan 0.000 0.424 174 A N 1.224 124.071 122.820 0.044 0.000 2.330 174 A HA 0.586 4.906 4.320 0.000 0.000 0.329 174 A C -0.670 176.915 177.584 0.000 0.000 1.135 174 A CA -0.683 51.321 52.037 -0.055 0.000 0.817 174 A CB 1.118 19.969 19.000 -0.249 0.000 1.269 174 A HN 0.327 nan 8.150 nan 0.000 0.469 175 V N 1.990 121.863 119.914 -0.067 0.000 2.385 175 V HA 0.284 4.405 4.120 0.000 0.000 0.269 175 V C -0.548 175.509 176.094 -0.062 0.000 1.043 175 V CA -0.062 62.238 62.300 -0.001 0.000 0.906 175 V CB -0.829 30.988 31.823 -0.009 0.000 0.995 175 V HN 0.762 nan 8.190 nan 0.000 0.467 176 Y N 0.000 120.296 120.300 -0.006 0.000 2.660 176 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 176 Y CA 0.000 58.097 58.100 -0.005 0.000 1.940 176 Y CB 0.000 38.457 38.460 -0.005 0.000 1.050 176 Y HN 0.000 nan 8.280 nan 0.000 0.758