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_C 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 0.000 176.651 176.600 0.084 0.000 1.382 47 E CA 0.000 56.481 56.400 0.135 0.000 0.976 47 E CB 0.000 29.779 29.700 0.131 0.000 0.812 48 V N 2.385 122.349 119.914 0.083 0.000 2.901 48 V HA -0.034 4.087 4.120 0.000 0.000 0.307 48 V C 0.232 176.361 176.094 0.057 0.000 1.084 48 V CA 0.602 62.940 62.300 0.062 0.000 1.184 48 V CB 0.569 32.429 31.823 0.061 0.000 0.941 48 V HN 0.254 nan 8.190 nan 0.000 0.493 49 N N 4.744 123.471 118.700 0.045 0.000 2.976 49 N HA 0.339 5.080 4.740 0.000 0.000 0.255 49 N C -2.150 173.384 175.510 0.041 0.000 1.312 49 N CA -1.245 51.828 53.050 0.039 0.000 0.897 49 N CB 0.485 38.989 38.487 0.028 0.000 1.184 49 N HN 0.450 nan 8.380 nan 0.000 0.497 50 P HA 0.067 nan 4.420 nan 0.000 0.295 50 P C -0.146 177.182 177.300 0.048 0.000 1.300 50 P CA 0.551 63.686 63.100 0.059 0.000 0.801 50 P CB 0.555 32.308 31.700 0.088 0.000 1.420 51 D N -2.806 117.627 120.400 0.055 0.000 3.181 51 D HA 0.054 4.694 4.640 0.000 0.000 0.285 51 D C 0.051 176.387 176.300 0.061 0.000 1.636 51 D CA -0.174 53.854 54.000 0.046 0.000 0.848 51 D CB -1.136 39.684 40.800 0.033 0.000 1.521 51 D HN 0.288 nan 8.370 nan 0.000 0.485 52 I N -1.871 118.757 120.570 0.096 0.000 2.707 52 I HA 0.715 4.885 4.170 0.000 0.000 0.309 52 I C 0.015 176.265 176.117 0.222 0.000 1.001 52 I CA -0.888 60.493 61.300 0.135 0.000 1.129 52 I CB 2.215 40.296 38.000 0.135 0.000 1.308 52 I HN 0.077 nan 8.210 nan 0.000 0.466 53 I N 1.631 122.356 120.570 0.258 0.000 5.446 53 I HA -0.153 4.017 4.170 0.000 0.000 0.316 53 I C 1.029 177.290 176.117 0.240 0.000 0.798 53 I CA 0.460 61.954 61.300 0.323 0.000 1.723 53 I CB -0.176 37.862 38.000 0.062 0.000 2.748 53 I HN 0.691 nan 8.210 nan 0.000 0.908 54 K N 0.614 121.087 120.400 0.122 0.000 2.522 54 K HA 0.140 4.460 4.320 0.000 0.000 0.194 54 K C 0.722 177.358 176.600 0.059 0.000 1.026 54 K CA 1.343 57.677 56.287 0.078 0.000 1.119 54 K CB 0.228 32.758 32.500 0.049 0.000 0.856 54 K HN 0.367 nan 8.250 nan 0.000 0.513 55 D N 0.586 121.026 120.400 0.066 0.000 3.208 55 D HA -0.039 4.601 4.640 0.000 0.000 0.281 55 D C -0.049 176.227 176.300 -0.040 0.000 1.328 55 D CA 0.160 54.169 54.000 0.016 0.000 1.102 55 D CB 0.231 41.041 40.800 0.016 0.000 1.267 55 D HN 0.372 nan 8.370 nan 0.000 0.405 56 E N 0.651 120.796 120.200 -0.091 0.000 2.254 56 E HA 0.452 4.802 4.350 0.000 0.000 0.261 56 E C -0.243 175.990 176.600 -0.611 0.000 1.051 56 E CA -0.977 55.234 56.400 -0.314 0.000 0.902 56 E CB 2.025 31.504 29.700 -0.368 0.000 1.168 56 E HN 0.038 nan 8.360 nan 0.000 0.423 57 V N -0.344 119.163 119.914 -0.678 0.000 2.539 57 V HA 0.663 4.783 4.120 0.000 0.000 0.292 57 V C -0.689 174.850 176.094 -0.925 0.000 1.045 57 V CA -0.626 61.321 62.300 -0.588 0.000 0.945 57 V CB -0.038 31.616 31.823 -0.281 0.000 0.993 57 V HN 0.673 nan 8.190 nan 0.000 0.464 58 F N 0.201 120.015 119.950 -0.226 0.000 2.692 58 F HA 0.563 5.090 4.527 0.000 0.000 0.320 58 F C 0.421 175.993 175.800 -0.379 0.000 1.123 58 F CA -0.962 56.776 58.000 -0.437 0.000 0.961 58 F CB 1.741 40.345 39.000 -0.660 0.000 1.383 58 F HN 0.370 nan 8.300 nan 0.000 0.483 59 D N 0.705 120.914 120.400 -0.319 0.000 2.593 59 D HA 0.192 4.832 4.640 0.000 0.000 0.241 59 D C -1.012 175.380 176.300 0.153 0.000 1.257 59 D CA 0.343 54.306 54.000 -0.061 0.000 0.828 59 D CB 0.313 41.116 40.800 0.005 0.000 1.049 59 D HN 0.036 nan 8.370 nan 0.000 0.490 60 F N 0.898 120.898 119.950 0.083 0.000 2.404 60 F HA 0.113 4.641 4.527 0.000 0.000 0.354 60 F C 1.778 177.560 175.800 -0.030 0.000 1.122 60 F CA -1.412 56.595 58.000 0.011 0.000 1.080 60 F CB 0.909 39.884 39.000 -0.042 0.000 1.131 60 F HN -0.278 nan 8.300 nan 0.000 0.471 61 V N 1.866 121.868 119.914 0.146 0.000 2.490 61 V HA -0.258 3.862 4.120 0.000 0.000 0.250 61 V C 2.015 178.001 176.094 -0.180 0.000 1.061 61 V CA 1.630 63.934 62.300 0.006 0.000 1.064 61 V CB -1.009 30.842 31.823 0.047 0.000 0.670 61 V HN 0.810 nan 8.190 nan 0.000 0.461 62 I N -0.275 120.187 120.570 -0.179 0.000 2.315 62 I HA -0.143 4.027 4.170 0.000 0.000 0.248 62 I C 2.331 178.329 176.117 -0.199 0.000 1.117 62 I CA 1.234 62.332 61.300 -0.336 0.000 1.404 62 I CB 0.053 38.001 38.000 -0.087 0.000 1.071 62 I HN 0.101 nan 8.210 nan 0.000 0.419 63 V N 1.431 121.290 119.914 -0.092 0.000 2.261 63 V HA -0.300 3.820 4.120 0.000 0.000 0.246 63 V C 2.052 178.106 176.094 -0.067 0.000 1.047 63 V CA 2.492 64.727 62.300 -0.109 0.000 1.015 63 V CB -0.851 30.852 31.823 -0.200 0.000 0.642 63 V HN 0.510 nan 8.190 nan 0.000 0.446 64 N N -0.733 117.945 118.700 -0.037 0.000 2.354 64 N HA -0.073 4.667 4.740 0.000 0.000 0.179 64 N C 1.956 177.431 175.510 -0.058 0.000 1.021 64 N CA 0.708 53.747 53.050 -0.017 0.000 0.887 64 N CB 0.009 38.502 38.487 0.011 0.000 0.974 64 N HN 0.370 nan 8.380 nan 0.000 0.437 65 R N 0.339 120.754 120.500 -0.141 0.000 2.189 65 R HA 0.131 4.471 4.340 0.000 0.000 0.203 65 R C 1.294 177.499 176.300 -0.158 0.000 1.012 65 R CA 0.373 56.376 56.100 -0.162 0.000 1.015 65 R CB 0.562 30.695 30.300 -0.279 0.000 0.938 65 R HN 0.036 nan 8.270 nan 0.000 0.472 66 V N -0.512 119.286 119.914 -0.194 0.000 3.668 66 V HA -0.064 4.056 4.120 0.000 0.000 0.199 66 V C 1.694 177.736 176.094 -0.087 0.000 1.241 66 V CA -0.008 62.215 62.300 -0.128 0.000 1.308 66 V CB -0.473 31.246 31.823 -0.172 0.000 1.411 66 V HN 0.021 nan 8.190 nan 0.000 0.535 67 L N 1.090 122.252 121.223 -0.102 0.000 1.976 67 L HA -0.240 4.100 4.340 0.000 0.000 0.223 67 L C 2.302 179.133 176.870 -0.065 0.000 1.081 67 L CA 2.294 57.076 54.840 -0.097 0.000 0.784 67 L CB -1.227 40.771 42.059 -0.101 0.000 0.896 67 L HN 0.398 nan 8.230 nan 0.000 0.438 68 K N -0.699 119.679 120.400 -0.037 0.000 2.442 68 K HA -0.138 4.182 4.320 0.000 0.000 0.198 68 K C 1.633 178.235 176.600 0.003 0.000 1.044 68 K CA 0.838 57.125 56.287 0.000 0.000 0.948 68 K CB -0.104 32.414 32.500 0.030 0.000 0.762 68 K HN 0.315 nan 8.250 nan 0.000 0.472 69 K N 0.481 120.877 120.400 -0.008 0.000 2.404 69 K HA 0.163 4.483 4.320 0.000 0.000 0.194 69 K C -0.041 176.572 176.600 0.022 0.000 1.023 69 K CA 0.024 56.316 56.287 0.009 0.000 1.094 69 K CB 0.389 32.893 32.500 0.007 0.000 0.841 69 K HN 0.074 nan 8.250 nan 0.000 0.523 70 I N 3.242 123.812 120.570 0.001 0.000 2.347 70 I HA -0.011 4.159 4.170 0.000 0.000 0.294 70 I C -0.194 175.956 176.117 0.055 0.000 1.090 70 I CA -0.174 61.130 61.300 0.008 0.000 1.314 70 I CB 0.440 38.370 38.000 -0.117 0.000 1.423 70 I HN -0.046 nan 8.210 nan 0.000 0.503 71 K N 6.304 126.765 120.400 0.102 0.000 2.336 71 K HA 0.095 4.415 4.320 0.000 0.000 0.290 71 K C -0.297 176.405 176.600 0.169 0.000 1.067 71 K CA -0.169 56.186 56.287 0.113 0.000 0.962 71 K CB 0.118 32.680 32.500 0.104 0.000 1.008 71 K HN 0.477 nan 8.250 nan 0.000 0.467 72 D N 2.349 122.829 120.400 0.135 0.000 2.922 72 D HA -0.142 4.499 4.640 0.000 0.000 0.252 72 D C 0.042 176.454 176.300 0.188 0.000 1.070 72 D CA 0.139 54.230 54.000 0.152 0.000 0.813 72 D CB -0.881 40.033 40.800 0.190 0.000 1.046 72 D HN 0.596 nan 8.370 nan 0.000 0.429 73 L N 1.098 122.387 121.223 0.110 0.000 2.291 73 L HA -0.013 4.327 4.340 0.000 0.000 0.214 73 L C 2.078 178.994 176.870 0.076 0.000 1.120 73 L CA 1.024 55.910 54.840 0.077 0.000 0.799 73 L CB 0.035 42.082 42.059 -0.020 0.000 0.925 73 L HN 0.027 nan 8.230 nan 0.000 0.446 74 K N -0.694 119.741 120.400 0.058 0.000 2.362 74 K HA -0.193 4.127 4.320 0.000 0.000 0.200 74 K C 1.786 178.393 176.600 0.011 0.000 1.046 74 K CA 1.000 57.306 56.287 0.031 0.000 0.952 74 K CB -0.560 31.959 32.500 0.031 0.000 0.753 74 K HN 0.539 nan 8.250 nan 0.000 0.466 75 H N -0.825 118.148 119.070 -0.161 0.000 2.535 75 H HA -0.021 4.535 4.556 0.000 0.000 0.273 75 H C 0.178 175.208 175.328 -0.497 0.000 0.983 75 H CA 0.935 56.753 56.048 -0.384 0.000 1.238 75 H CB -0.015 29.381 29.762 -0.610 0.000 1.412 75 H HN 0.087 nan 8.280 nan 0.000 0.562 76 Y N 1.397 121.496 120.300 -0.335 0.000 2.746 76 Y HA 0.185 4.735 4.550 0.000 0.000 0.312 76 Y C -0.135 175.656 175.900 -0.182 0.000 1.117 76 Y CA -0.470 57.422 58.100 -0.347 0.000 1.324 76 Y CB -0.226 38.053 38.460 -0.302 0.000 1.173 76 Y HN 0.116 nan 8.280 nan 0.000 0.529 77 D N -0.316 120.053 120.400 -0.051 0.000 2.810 77 D HA -0.185 4.455 4.640 0.000 0.000 0.224 77 D C -2.392 173.910 176.300 0.004 0.000 1.222 77 D CA 0.241 54.232 54.000 -0.015 0.000 0.698 77 D CB -0.901 39.894 40.800 -0.009 0.000 0.961 77 D HN 0.284 nan 8.370 nan 0.000 0.403 81 E N 6.730 126.939 120.200 0.015 0.000 2.216 81 E HA 0.470 4.820 4.350 0.000 0.000 0.260 81 E C -1.199 175.431 176.600 0.050 0.000 0.880 81 E CA -1.076 55.343 56.400 0.033 0.000 0.765 81 E CB 2.323 32.037 29.700 0.023 0.000 1.174 81 E HN 0.349 nan 8.360 nan 0.000 0.417 82 K N 2.815 123.265 120.400 0.084 0.000 2.494 82 K HA 0.121 4.441 4.320 0.000 0.000 0.273 82 K C 0.169 176.833 176.600 0.107 0.000 0.970 82 K CA 0.168 56.526 56.287 0.117 0.000 0.963 82 K CB 0.617 33.200 32.500 0.138 0.000 0.913 82 K HN 0.564 nan 8.250 nan 0.000 0.502 83 I N 4.572 125.210 120.570 0.113 0.000 2.321 83 I HA 0.079 4.249 4.170 0.000 0.000 0.291 83 I C 0.252 176.488 176.117 0.198 0.000 0.998 83 I CA -0.531 60.813 61.300 0.073 0.000 1.227 83 I CB 0.161 38.146 38.000 -0.025 0.000 1.368 83 I HN 0.512 nan 8.210 nan 0.000 0.466 93 L N 1.062 122.196 121.223 -0.148 0.000 2.415 93 L HA 0.541 4.881 4.340 0.000 0.000 0.268 93 L C -0.235 176.570 176.870 -0.109 0.000 0.984 93 L CA -0.696 54.138 54.840 -0.011 0.000 0.853 93 L CB 1.492 43.628 42.059 0.129 0.000 1.215 93 L HN 0.694 nan 8.230 nan 0.000 0.419 94 N N 2.972 121.627 118.700 -0.074 0.000 2.514 94 N HA 0.661 5.401 4.740 0.000 0.000 0.277 94 N C -1.301 174.166 175.510 -0.071 0.000 1.126 94 N CA -0.257 52.738 53.050 -0.092 0.000 0.978 94 N CB 1.111 39.543 38.487 -0.092 0.000 1.106 94 N HN 0.336 nan 8.380 nan 0.000 0.461 95 V N 1.589 121.449 119.914 -0.089 0.000 3.007 95 V HA 0.490 4.610 4.120 0.000 0.000 0.311 95 V C -1.037 175.007 176.094 -0.083 0.000 1.120 95 V CA -0.723 61.539 62.300 -0.064 0.000 0.980 95 V CB 1.934 33.737 31.823 -0.034 0.000 1.033 95 V HN 0.846 nan 8.190 nan 0.000 0.429 96 E N 3.071 123.249 120.200 -0.037 0.000 2.291 96 E HA 0.655 5.006 4.350 0.000 0.000 0.276 96 E C -1.978 174.643 176.600 0.036 0.000 0.896 96 E CA -0.465 55.921 56.400 -0.024 0.000 0.774 96 E CB 1.660 31.338 29.700 -0.037 0.000 1.227 96 E HN 0.584 nan 8.360 nan 0.000 0.413 97 I N 3.392 124.024 120.570 0.103 0.000 2.545 97 I HA 0.287 4.457 4.170 0.000 0.000 0.292 97 I C -0.459 175.741 176.117 0.139 0.000 1.040 97 I CA -1.188 60.183 61.300 0.118 0.000 1.068 97 I CB 1.974 40.065 38.000 0.152 0.000 1.251 97 I HN 0.540 nan 8.210 nan 0.000 0.424 98 Q N 5.034 124.912 119.800 0.130 0.000 2.294 98 Q HA 0.297 4.637 4.340 0.000 0.000 0.257 98 Q C 0.610 176.765 176.000 0.259 0.000 0.955 98 Q CA -0.253 55.642 55.803 0.152 0.000 0.936 98 Q CB 2.286 31.089 28.738 0.108 0.000 1.188 98 Q HN 0.584 nan 8.270 nan 0.000 0.420 99 I N 1.121 121.806 120.570 0.192 0.000 2.928 99 I HA -0.142 4.028 4.170 0.000 0.000 0.266 99 I C 0.246 176.548 176.117 0.309 0.000 1.234 99 I CA 0.759 62.183 61.300 0.208 0.000 1.483 99 I CB 0.159 38.099 38.000 -0.100 0.000 1.097 99 I HN 0.320 nan 8.210 nan 0.000 0.455 100 N N 0.661 119.526 118.700 0.276 0.000 2.851 100 N HA 0.204 4.945 4.740 0.000 0.000 0.248 100 N C -2.023 173.557 175.510 0.116 0.000 1.221 100 N CA -1.228 51.952 53.050 0.217 0.000 0.847 100 N CB 1.067 39.700 38.487 0.243 0.000 1.150 100 N HN -0.099 nan 8.380 nan 0.000 0.507 101 P HA -0.250 nan 4.420 nan 0.000 0.217 101 P C 1.369 178.661 177.300 -0.013 0.000 1.162 101 P CA 1.696 64.746 63.100 -0.083 0.000 0.901 101 P CB 0.451 31.909 31.700 -0.405 0.000 0.793 102 E N -0.109 120.094 120.200 0.006 0.000 2.005 102 E HA -0.117 4.233 4.350 0.000 0.000 0.198 102 E C 0.694 177.304 176.600 0.017 0.000 1.010 102 E CA 1.206 57.619 56.400 0.021 0.000 0.825 102 E CB -1.526 28.194 29.700 0.033 0.000 0.769 102 E HN 0.069 nan 8.360 nan 0.000 0.456 103 V N 2.879 122.801 119.914 0.014 0.000 2.397 103 V HA 0.101 4.221 4.120 0.000 0.000 0.262 103 V C 0.513 176.666 176.094 0.098 0.000 1.047 103 V CA -0.293 62.007 62.300 -0.000 0.000 1.003 103 V CB 0.089 31.826 31.823 -0.143 0.000 1.037 103 V HN 0.134 nan 8.190 nan 0.000 0.480 104 K N 3.854 124.305 120.400 0.085 0.000 2.258 104 K HA 0.153 4.473 4.320 0.000 0.000 0.284 104 K C 0.154 176.829 176.600 0.126 0.000 1.051 104 K CA -0.091 56.252 56.287 0.093 0.000 0.923 104 K CB 0.470 33.003 32.500 0.055 0.000 1.046 104 K HN 0.808 nan 8.250 nan 0.000 0.474 105 D N 2.660 123.133 120.400 0.121 0.000 3.076 105 D HA -0.233 4.407 4.640 0.000 0.000 0.218 105 D C 0.202 176.590 176.300 0.145 0.000 1.156 105 D CA 1.006 55.066 54.000 0.100 0.000 0.921 105 D CB -1.367 39.471 40.800 0.063 0.000 1.113 105 D HN 0.622 nan 8.370 nan 0.000 0.418 106 F N -0.155 119.827 119.950 0.054 0.000 2.220 106 F HA 0.256 4.783 4.527 0.000 0.000 0.290 106 F C 0.305 176.177 175.800 0.120 0.000 1.080 106 F CA 0.610 58.641 58.000 0.052 0.000 1.318 106 F CB 0.392 39.419 39.000 0.044 0.000 1.063 106 F HN -0.048 nan 8.300 nan 0.000 0.498 107 F N 1.680 121.648 119.950 0.031 0.000 2.828 107 F HA 0.352 4.879 4.527 0.000 0.000 0.355 107 F C -0.566 175.254 175.800 0.033 0.000 1.200 107 F CA -1.295 56.661 58.000 -0.073 0.000 1.062 107 F CB 0.562 39.558 39.000 -0.006 0.000 1.351 107 F HN -0.014 nan 8.300 nan 0.000 0.504 108 T N 2.006 116.515 114.554 -0.074 0.000 2.876 108 T HA 0.645 4.995 4.350 0.000 0.000 0.289 108 T C -1.114 173.548 174.700 -0.065 0.000 1.014 108 T CA -0.662 61.406 62.100 -0.055 0.000 0.986 108 T CB 1.859 70.731 68.868 0.006 0.000 1.021 108 T HN 0.334 nan 8.240 nan 0.000 0.458 109 F N 2.522 122.398 119.950 -0.123 0.000 2.420 109 F HA 0.663 5.191 4.527 0.000 0.000 0.342 109 F C -0.488 175.317 175.800 0.008 0.000 1.113 109 F CA -0.844 57.123 58.000 -0.055 0.000 1.059 109 F CB 1.176 40.168 39.000 -0.014 0.000 1.128 109 F HN 0.637 nan 8.300 nan 0.000 0.475 110 K N 4.708 124.751 120.400 -0.594 0.000 2.450 110 K HA 0.438 4.758 4.320 0.000 0.000 0.257 110 K C -0.885 175.328 176.600 -0.646 0.000 0.953 110 K CA -0.824 55.171 56.287 -0.486 0.000 0.844 110 K CB 1.772 34.129 32.500 -0.238 0.000 1.103 110 K HN 0.507 nan 8.250 nan 0.000 0.429 111 S N 3.731 119.072 115.700 -0.598 0.000 2.475 111 S HA 0.574 5.044 4.470 0.000 0.000 0.298 111 S C -0.574 173.936 174.600 -0.151 0.000 1.119 111 S CA -0.800 57.197 58.200 -0.339 0.000 1.085 111 S CB 0.450 63.553 63.200 -0.163 0.000 1.028 111 S HN 0.462 nan 8.310 nan 0.000 0.489 112 I N 4.276 124.793 120.570 -0.089 0.000 2.439 112 I HA 0.351 4.521 4.170 0.000 0.000 0.283 112 I C -0.377 175.640 176.117 -0.166 0.000 1.023 112 I CA -0.614 60.624 61.300 -0.104 0.000 1.100 112 I CB 0.938 38.916 38.000 -0.035 0.000 1.238 112 I HN 0.564 nan 8.210 nan 0.000 0.445 113 S N 4.502 120.027 115.700 -0.291 0.000 2.456 113 S HA 0.705 5.175 4.470 0.000 0.000 0.316 113 S C 0.695 175.015 174.600 -0.467 0.000 1.089 113 S CA -0.657 57.269 58.200 -0.458 0.000 1.101 113 S CB 1.841 64.540 63.200 -0.834 0.000 0.995 113 S HN 0.751 nan 8.310 nan 0.000 0.468 114 T N 0.449 114.825 114.554 -0.296 0.000 2.292 114 T HA 0.324 4.675 4.350 0.000 0.000 0.205 114 T C 1.438 176.066 174.700 -0.119 0.000 0.863 114 T CA 0.208 62.194 62.100 -0.191 0.000 1.243 114 T CB -1.036 67.758 68.868 -0.123 0.000 3.036 114 T HN 0.388 nan 8.240 nan 0.000 0.446 115 T N 2.062 116.586 114.554 -0.049 0.000 2.575 115 T HA -0.207 4.143 4.350 0.000 0.000 0.145 115 T C 1.338 176.049 174.700 0.017 0.000 1.886 115 T CA 2.011 64.111 62.100 0.000 0.000 1.191 115 T CB -1.091 67.776 68.868 -0.002 0.000 0.870 115 T HN 0.683 nan 8.240 nan 0.000 0.357 116 N N 0.158 118.866 118.700 0.013 0.000 2.230 116 N HA 0.134 4.874 4.740 0.000 0.000 0.202 116 N C -0.067 175.444 175.510 0.001 0.000 1.119 116 N CA -0.053 53.012 53.050 0.026 0.000 0.851 116 N CB 0.205 38.709 38.487 0.028 0.000 0.990 116 N HN 0.031 nan 8.380 nan 0.000 0.497 117 K N 0.528 120.907 120.400 -0.036 0.000 2.211 117 K HA 0.436 4.756 4.320 0.000 0.000 0.237 117 K C -0.970 175.576 176.600 -0.091 0.000 1.002 117 K CA -0.328 55.928 56.287 -0.053 0.000 0.885 117 K CB 1.566 34.034 32.500 -0.054 0.000 1.136 117 K HN -0.005 nan 8.250 nan 0.000 0.448 118 Q N 1.418 121.172 119.800 -0.076 0.000 2.352 118 Q HA 0.333 4.673 4.340 0.000 0.000 0.270 118 Q C -1.390 174.555 176.000 -0.093 0.000 1.006 118 Q CA -0.426 55.326 55.803 -0.085 0.000 0.880 118 Q CB 2.269 30.985 28.738 -0.036 0.000 1.392 118 Q HN 0.477 nan 8.270 nan 0.000 0.401 119 R N 1.469 121.902 120.500 -0.112 0.000 2.483 119 R HA 0.541 4.881 4.340 0.000 0.000 0.303 119 R C -1.127 174.995 176.300 -0.297 0.000 0.987 119 R CA -0.314 55.649 56.100 -0.229 0.000 0.881 119 R CB 1.299 31.496 30.300 -0.171 0.000 1.177 119 R HN 0.620 nan 8.270 nan 0.000 0.451 120 c N 3.229 121.581 118.600 -0.413 0.000 2.397 120 c HA 0.749 5.319 4.570 0.000 0.000 0.343 120 c C -0.722 173.070 174.090 -0.496 0.000 1.188 120 c CA -0.689 55.460 56.329 -0.300 0.000 1.992 120 c CB 0.218 42.722 42.510 -0.010 0.000 2.358 120 c HN 0.661 nan 8.230 nan 0.000 0.518 121 F N 0.640 120.467 119.950 -0.205 0.000 2.654 121 F HA 0.704 5.231 4.527 0.000 0.000 0.308 121 F C -0.482 175.287 175.800 -0.051 0.000 1.108 121 F CA -0.886 57.055 58.000 -0.099 0.000 0.957 121 F CB 0.877 39.812 39.000 -0.110 0.000 1.309 121 F HN 0.201 nan 8.300 nan 0.000 0.446 122 L N 1.512 122.897 121.223 0.272 0.000 2.386 122 L HA 0.707 5.048 4.340 0.000 0.000 0.271 122 L C -0.584 176.449 176.870 0.271 0.000 0.993 122 L CA -0.605 54.374 54.840 0.232 0.000 0.819 122 L CB 2.243 44.494 42.059 0.320 0.000 1.294 122 L HN 0.608 nan 8.230 nan 0.000 0.414 123 S N 2.734 118.483 115.700 0.082 0.000 2.557 123 S HA 0.719 5.189 4.470 0.000 0.000 0.291 123 S C -1.421 173.098 174.600 -0.134 0.000 1.116 123 S CA -0.421 57.789 58.200 0.018 0.000 0.992 123 S CB 1.550 64.748 63.200 -0.003 0.000 1.028 123 S HN 0.386 nan 8.310 nan 0.000 0.484 124 L N 5.447 126.353 121.223 -0.528 0.000 2.349 124 L HA 0.627 4.967 4.340 0.000 0.000 0.278 124 L C 0.444 176.972 176.870 -0.571 0.000 0.996 124 L CA 0.184 54.565 54.840 -0.766 0.000 0.825 124 L CB 0.810 41.910 42.059 -1.598 0.000 1.243 124 L HN 0.890 nan 8.230 nan 0.000 0.412 125 R N 4.168 124.313 120.500 -0.591 0.000 3.516 125 R HA -0.245 4.095 4.340 0.000 0.000 0.271 125 R C 1.011 177.213 176.300 -0.162 0.000 1.098 125 R CA 0.779 56.658 56.100 -0.368 0.000 0.732 125 R CB -1.907 28.182 30.300 -0.351 0.000 1.152 125 R HN 1.277 nan 8.270 nan 0.000 0.455 126 G N -0.469 108.257 108.800 -0.123 0.000 2.358 126 G HA2 -0.351 3.609 3.960 0.000 0.000 0.224 126 G HA3 -0.351 3.609 3.960 0.000 0.000 0.224 126 G C -0.029 174.853 174.900 -0.030 0.000 1.073 126 G CA 0.215 45.282 45.100 -0.056 0.000 0.635 126 G HN 0.424 nan 8.290 nan 0.000 0.509 127 E N 2.139 122.329 120.200 -0.016 0.000 2.299 127 E HA 0.444 4.794 4.350 0.000 0.000 0.272 127 E C -0.372 176.331 176.600 0.172 0.000 1.043 127 E CA 0.307 56.758 56.400 0.086 0.000 0.895 127 E CB 0.357 30.157 29.700 0.166 0.000 1.011 127 E HN 0.264 nan 8.360 nan 0.000 0.432 128 T N 4.820 119.462 114.554 0.147 0.000 2.859 128 T HA 0.479 4.830 4.350 0.000 0.000 0.281 128 T C -0.231 174.601 174.700 0.220 0.000 1.005 128 T CA -0.632 61.583 62.100 0.191 0.000 1.025 128 T CB 1.026 69.921 68.868 0.045 0.000 0.977 128 T HN 0.361 nan 8.240 nan 0.000 0.458 129 R N 1.696 122.370 120.500 0.289 0.000 2.502 129 R HA 0.312 4.652 4.340 0.000 0.000 0.300 129 R C -0.490 175.929 176.300 0.198 0.000 0.984 129 R CA -0.741 55.444 56.100 0.143 0.000 0.882 129 R CB 2.091 32.314 30.300 -0.129 0.000 1.180 129 R HN 0.683 nan 8.270 nan 0.000 0.444 130 E N 3.187 123.479 120.200 0.153 0.000 2.398 130 E HA 0.185 4.535 4.350 0.000 0.000 0.263 130 E C -0.898 175.610 176.600 -0.153 0.000 1.046 130 E CA -0.138 56.173 56.400 -0.148 0.000 0.908 130 E CB 0.827 30.339 29.700 -0.313 0.000 0.963 130 E HN 0.459 nan 8.360 nan 0.000 0.431 131 I N 4.361 124.805 120.570 -0.209 0.000 2.686 131 I HA 0.254 4.424 4.170 0.000 0.000 0.295 131 I C -1.234 174.785 176.117 -0.164 0.000 1.114 131 I CA -1.176 60.047 61.300 -0.129 0.000 1.038 131 I CB 1.426 39.401 38.000 -0.041 0.000 1.238 131 I HN 0.644 nan 8.210 nan 0.000 0.420 132 L N 7.404 128.545 121.223 -0.136 0.000 2.525 132 L HA 0.159 4.499 4.340 0.000 0.000 0.278 132 L C -0.667 176.107 176.870 -0.159 0.000 1.218 132 L CA 0.417 55.172 54.840 -0.142 0.000 0.878 132 L CB 0.174 42.163 42.059 -0.116 0.000 1.127 132 L HN 0.706 nan 8.230 nan 0.000 0.492 133 c N 5.519 124.023 118.600 -0.160 0.000 2.289 133 c HA 0.534 5.104 4.570 0.000 0.000 0.340 133 c C 0.087 173.972 174.090 -0.342 0.000 1.152 133 c CA -0.678 55.523 56.329 -0.214 0.000 1.650 133 c CB -1.711 40.788 42.510 -0.020 0.000 2.203 133 c HN 0.904 nan 8.230 nan 0.000 0.511 134 D N 1.473 121.527 120.400 -0.577 0.000 2.867 134 D HA 0.189 4.829 4.640 0.000 0.000 0.308 134 D C 0.333 176.258 176.300 -0.626 0.000 1.202 134 D CA -0.671 53.057 54.000 -0.453 0.000 1.035 134 D CB 0.189 40.858 40.800 -0.219 0.000 1.427 134 D HN 0.026 nan 8.370 nan 0.000 0.570 135 N N -0.867 117.696 118.700 -0.227 0.000 2.446 135 N HA 0.040 4.780 4.740 0.000 0.000 0.179 135 N C 1.097 176.567 175.510 -0.066 0.000 1.054 135 N CA 0.462 53.476 53.050 -0.060 0.000 0.905 135 N CB 0.103 38.610 38.487 0.033 0.000 0.973 135 N HN 0.357 nan 8.380 nan 0.000 0.448 136 K N 0.253 120.586 120.400 -0.112 0.000 2.062 136 K HA -0.037 4.283 4.320 0.000 0.000 0.205 136 K C 1.807 178.348 176.600 -0.098 0.000 1.051 136 K CA 0.558 56.798 56.287 -0.077 0.000 0.941 136 K CB -0.073 32.385 32.500 -0.069 0.000 0.719 136 K HN 0.014 nan 8.250 nan 0.000 0.440 137 L N 0.368 121.475 121.223 -0.193 0.000 2.017 137 L HA -0.184 4.156 4.340 0.000 0.000 0.208 137 L C 2.007 178.826 176.870 -0.086 0.000 1.073 137 L CA 1.700 56.433 54.840 -0.178 0.000 0.745 137 L CB -0.429 41.473 42.059 -0.261 0.000 0.894 137 L HN 0.103 nan 8.230 nan 0.000 0.432 138 Y N 0.093 120.369 120.300 -0.040 0.000 2.145 138 Y HA -0.135 4.416 4.550 0.000 0.000 0.286 138 Y C 1.673 177.542 175.900 -0.052 0.000 1.145 138 Y CA 0.362 58.433 58.100 -0.048 0.000 1.148 138 Y CB -1.450 37.002 38.460 -0.013 0.000 0.981 138 Y HN 0.376 nan 8.280 nan 0.000 0.507 142 L N 0.046 121.258 121.223 -0.020 0.000 2.354 142 L HA 0.204 4.544 4.340 0.000 0.000 0.212 142 L C 2.589 179.486 176.870 0.045 0.000 1.091 142 L CA 1.084 55.955 54.840 0.052 0.000 0.828 142 L CB -0.182 41.911 42.059 0.055 0.000 0.973 142 L HN 0.270 nan 8.230 nan 0.000 0.461 143 A N 0.035 122.858 122.820 0.006 0.000 1.898 143 A HA -0.084 4.236 4.320 0.000 0.000 0.216 143 A C 2.209 179.812 177.584 0.031 0.000 1.181 143 A CA 1.296 53.347 52.037 0.024 0.000 0.620 143 A CB -0.636 18.369 19.000 0.008 0.000 0.819 143 A HN 0.096 nan 8.150 nan 0.000 0.442 144 V N -0.574 119.291 119.914 -0.080 0.000 2.262 144 V HA -0.304 3.816 4.120 0.000 0.000 0.232 144 V C 2.176 178.316 176.094 0.077 0.000 1.009 144 V CA 2.335 64.554 62.300 -0.135 0.000 0.995 144 V CB -1.416 30.085 31.823 -0.537 0.000 0.646 144 V HN 0.613 nan 8.190 nan 0.000 0.472 145 F N 0.778 120.726 119.950 -0.004 0.000 2.063 145 F HA -0.298 4.229 4.527 0.000 0.000 0.297 145 F C 2.210 178.125 175.800 0.191 0.000 1.099 145 F CA 2.310 60.246 58.000 -0.105 0.000 1.220 145 F CB -0.529 38.232 39.000 -0.398 0.000 0.972 145 F HN 0.299 nan 8.300 nan 0.000 0.487 146 N N -0.481 118.406 118.700 0.311 0.000 2.383 146 N HA -0.042 4.698 4.740 0.000 0.000 0.192 146 N C 1.243 176.877 175.510 0.207 0.000 1.141 146 N CA 0.494 53.693 53.050 0.250 0.000 0.851 146 N CB 0.027 38.613 38.487 0.165 0.000 0.976 146 N HN 0.228 nan 8.380 nan 0.000 0.465 147 S N -0.584 115.266 115.700 0.249 0.000 2.524 147 S HA -0.058 4.412 4.470 0.000 0.000 0.216 147 S C 0.462 175.184 174.600 0.203 0.000 0.987 147 S CA -0.559 57.768 58.200 0.212 0.000 0.909 147 S CB -0.444 62.894 63.200 0.230 0.000 0.781 147 S HN 0.405 nan 8.310 nan 0.000 0.521 148 Y N 2.769 123.101 120.300 0.054 0.000 2.620 148 Y HA 0.335 4.885 4.550 0.000 0.000 0.330 148 Y C -0.584 175.252 175.900 -0.108 0.000 1.186 148 Y CA 0.161 58.086 58.100 -0.293 0.000 1.467 148 Y CB 0.313 38.580 38.460 -0.321 0.000 1.262 148 Y HN 0.108 nan 8.280 nan 0.000 0.550 149 D N 8.816 128.814 120.400 -0.670 0.000 2.616 149 D HA 0.215 4.855 4.640 0.000 0.000 0.238 149 D C -2.170 173.833 176.300 -0.495 0.000 1.354 149 D CA -2.187 51.426 54.000 -0.645 0.000 0.970 149 D CB 2.008 42.660 40.800 -0.248 0.000 1.369 149 D HN 0.326 nan 8.370 nan 0.000 0.585 150 P HA -0.080 nan 4.420 nan 0.000 0.218 150 P C 0.202 177.436 177.300 -0.111 0.000 1.148 150 P CA 0.765 63.736 63.100 -0.216 0.000 0.822 150 P CB 0.460 32.047 31.700 -0.189 0.000 0.784 151 N N 0.293 118.915 118.700 -0.130 0.000 2.453 151 N HA 0.126 4.866 4.740 0.000 0.000 0.270 151 N C -0.542 174.937 175.510 -0.052 0.000 1.195 151 N CA 0.235 53.243 53.050 -0.070 0.000 0.902 151 N CB -0.231 38.217 38.487 -0.065 0.000 1.186 151 N HN 0.067 nan 8.380 nan 0.000 0.510 152 D N 0.051 120.424 120.400 -0.045 0.000 3.279 152 D HA -0.010 4.630 4.640 0.000 0.000 0.170 152 D C -0.458 175.852 176.300 0.017 0.000 1.215 152 D CA -0.165 53.827 54.000 -0.012 0.000 1.618 152 D CB -0.542 40.247 40.800 -0.018 0.000 1.028 152 D HN 0.008 nan 8.370 nan 0.000 0.783 153 L N 1.990 123.248 121.223 0.059 0.000 2.688 153 L HA 0.123 4.463 4.340 0.000 0.000 0.234 153 L C 1.452 178.420 176.870 0.164 0.000 1.192 153 L CA -0.143 54.785 54.840 0.147 0.000 0.984 153 L CB 0.112 42.280 42.059 0.182 0.000 1.232 153 L HN 0.323 nan 8.230 nan 0.000 0.465 154 L N 0.174 121.461 121.223 0.107 0.000 2.022 154 L HA -0.114 4.226 4.340 0.000 0.000 0.204 154 L C 2.418 179.347 176.870 0.099 0.000 1.076 154 L CA 1.804 56.696 54.840 0.087 0.000 0.749 154 L CB -0.566 41.527 42.059 0.056 0.000 0.903 154 L HN 0.057 nan 8.230 nan 0.000 0.439 155 K N -0.607 119.853 120.400 0.100 0.000 2.034 155 K HA -0.288 4.032 4.320 0.000 0.000 0.214 155 K C 2.353 179.037 176.600 0.140 0.000 1.051 155 K CA 1.985 58.333 56.287 0.101 0.000 0.931 155 K CB -0.763 31.794 32.500 0.096 0.000 0.715 155 K HN 0.548 nan 8.250 nan 0.000 0.446 156 H N -0.131 118.999 119.070 0.100 0.000 2.352 156 H HA -0.014 4.542 4.556 0.000 0.000 0.299 156 H C 1.923 177.329 175.328 0.129 0.000 1.097 156 H CA 1.982 58.117 56.048 0.145 0.000 1.311 156 H CB -0.124 29.780 29.762 0.236 0.000 1.377 156 H HN 0.137 nan 8.280 nan 0.000 0.504 157 I N -0.731 119.868 120.570 0.050 0.000 2.202 157 I HA -0.276 3.894 4.170 0.000 0.000 0.242 157 I C 2.503 178.607 176.117 -0.022 0.000 1.091 157 I CA 1.378 62.667 61.300 -0.017 0.000 1.368 157 I CB -0.727 37.304 38.000 0.052 0.000 1.058 157 I HN 0.324 nan 8.210 nan 0.000 0.410 158 S N 0.432 116.140 115.700 0.014 0.000 2.359 158 S HA -0.259 4.211 4.470 0.000 0.000 0.222 158 S C 2.101 176.701 174.600 0.000 0.000 1.038 158 S CA 2.737 60.946 58.200 0.014 0.000 1.051 158 S CB -0.418 62.799 63.200 0.028 0.000 0.944 158 S HN 0.682 nan 8.310 nan 0.000 0.433 159 T N -0.535 114.015 114.554 -0.007 0.000 2.962 159 T HA 0.013 4.363 4.350 0.000 0.000 0.270 159 T C 1.654 176.324 174.700 -0.049 0.000 1.088 159 T CA 1.256 63.346 62.100 -0.018 0.000 1.127 159 T CB -0.492 68.375 68.868 -0.002 0.000 0.883 159 T HN 0.183 nan 8.240 nan 0.000 0.493 160 V N 1.413 121.266 119.914 -0.102 0.000 2.515 160 V HA -0.043 4.077 4.120 0.000 0.000 0.250 160 V C 2.759 178.882 176.094 0.048 0.000 1.058 160 V CA 2.022 64.290 62.300 -0.054 0.000 1.064 160 V CB -0.674 31.091 31.823 -0.097 0.000 0.675 160 V HN 0.527 nan 8.190 nan 0.000 0.461 161 E N 0.225 120.439 120.200 0.023 0.000 2.150 161 E HA -0.163 4.188 4.350 0.000 0.000 0.193 161 E C 2.338 178.979 176.600 0.068 0.000 0.985 161 E CA 1.452 57.878 56.400 0.044 0.000 0.814 161 E CB -0.295 29.422 29.700 0.028 0.000 0.752 161 E HN 0.484 nan 8.360 nan 0.000 0.466 162 S N -0.233 115.496 115.700 0.050 0.000 2.359 162 S HA -0.145 4.325 4.470 0.000 0.000 0.224 162 S C 1.606 176.256 174.600 0.084 0.000 1.035 162 S CA 1.140 59.371 58.200 0.052 0.000 1.018 162 S CB -0.375 62.838 63.200 0.022 0.000 0.876 162 S HN 0.310 nan 8.310 nan 0.000 0.448 163 L N 1.894 123.176 121.223 0.100 0.000 2.141 163 L HA 0.015 4.355 4.340 0.000 0.000 0.209 163 L C 1.984 179.055 176.870 0.335 0.000 1.094 163 L CA 1.719 56.662 54.840 0.172 0.000 0.763 163 L CB -0.540 41.595 42.059 0.127 0.000 0.908 163 L HN 0.101 nan 8.230 nan 0.000 0.437 164 K N -0.235 120.324 120.400 0.264 0.000 2.026 164 K HA -0.229 4.091 4.320 0.000 0.000 0.208 164 K C 2.099 178.898 176.600 0.332 0.000 1.048 164 K CA 1.437 57.812 56.287 0.146 0.000 0.929 164 K CB -0.256 32.232 32.500 -0.019 0.000 0.713 164 K HN 0.356 nan 8.250 nan 0.000 0.439 165 K N 1.432 121.993 120.400 0.268 0.000 2.044 165 K HA -0.175 4.145 4.320 0.000 0.000 0.210 165 K C 2.185 178.910 176.600 0.207 0.000 1.049 165 K CA 1.391 57.823 56.287 0.241 0.000 0.927 165 K CB -0.217 32.360 32.500 0.128 0.000 0.713 165 K HN -0.022 nan 8.250 nan 0.000 0.443 166 I N 0.767 121.436 120.570 0.165 0.000 2.151 166 I HA -0.299 3.872 4.170 0.000 0.000 0.243 166 I C 2.294 178.493 176.117 0.136 0.000 1.080 166 I CA 1.538 62.911 61.300 0.122 0.000 1.339 166 I CB -0.428 37.630 38.000 0.097 0.000 1.039 166 I HN 0.215 nan 8.210 nan 0.000 0.409 167 F N 0.910 120.900 119.950 0.067 0.000 2.065 167 F HA -0.331 4.196 4.527 0.000 0.000 0.298 167 F C 2.231 177.994 175.800 -0.061 0.000 1.112 167 F CA 1.784 59.775 58.000 -0.015 0.000 1.212 167 F CB -0.611 38.336 39.000 -0.089 0.000 0.975 167 F HN 0.002 nan 8.300 nan 0.000 0.476 168 Y N -0.537 119.800 120.300 0.061 0.000 2.571 168 Y HA -0.042 4.508 4.550 0.000 0.000 0.294 168 Y C 2.336 178.171 175.900 -0.108 0.000 1.141 168 Y CA 1.429 59.497 58.100 -0.054 0.000 1.308 168 Y CB -0.676 37.832 38.460 0.080 0.000 1.002 168 Y HN 0.045 nan 8.280 nan 0.000 0.551 169 T N -0.336 114.245 114.554 0.045 0.000 3.044 169 T HA 0.255 4.605 4.350 0.000 0.000 0.260 169 T C 0.468 175.143 174.700 -0.040 0.000 1.019 169 T CA -0.155 61.953 62.100 0.014 0.000 0.921 169 T CB -0.201 68.692 68.868 0.043 0.000 1.053 169 T HN -0.079 nan 8.240 nan 0.000 0.533 170 I N 3.622 124.133 120.570 -0.100 0.000 2.668 170 I HA 0.101 4.272 4.170 0.000 0.000 0.285 170 I C 0.815 176.876 176.117 -0.095 0.000 1.168 170 I CA 0.297 61.534 61.300 -0.105 0.000 1.424 170 I CB 0.505 38.414 38.000 -0.153 0.000 1.377 170 I HN 0.174 nan 8.210 nan 0.000 0.560 171 T N 2.555 117.072 114.554 -0.063 0.000 2.893 171 T HA 0.510 4.860 4.350 0.000 0.000 0.291 171 T C -0.718 173.958 174.700 -0.041 0.000 1.028 171 T CA -0.852 61.220 62.100 -0.048 0.000 0.995 171 T CB 1.388 70.239 68.868 -0.030 0.000 1.051 171 T HN 0.523 nan 8.240 nan 0.000 0.470 172 C N 3.039 122.320 119.300 -0.031 0.000 2.225 172 C HA 0.679 5.139 4.460 0.000 0.000 0.323 172 C C 0.275 175.265 174.990 0.001 0.000 1.164 172 C CA -0.597 58.406 59.018 -0.024 0.000 1.565 172 C CB -1.525 26.199 27.740 -0.026 0.000 2.124 172 C HN 0.918 nan 8.230 nan 0.000 0.461 173 E N 1.039 121.242 120.200 0.005 0.000 2.393 173 E HA 0.784 5.134 4.350 0.000 0.000 0.273 173 E C -0.745 175.871 176.600 0.027 0.000 0.918 173 E CA -0.574 55.852 56.400 0.043 0.000 0.773 173 E CB 2.341 32.070 29.700 0.048 0.000 1.275 173 E HN 0.690 nan 8.360 nan 0.000 0.451 174 A N 0.957 123.811 122.820 0.056 0.000 2.386 174 A HA 0.650 4.970 4.320 0.000 0.000 0.308 174 A C -0.784 176.817 177.584 0.029 0.000 1.128 174 A CA -0.658 51.359 52.037 -0.033 0.000 0.789 174 A CB 1.210 20.104 19.000 -0.176 0.000 1.325 174 A HN 0.309 nan 8.150 nan 0.000 0.437 175 V N 1.329 121.226 119.914 -0.029 0.000 2.530 175 V HA 0.242 4.363 4.120 0.000 0.000 0.282 175 V C -0.434 175.644 176.094 -0.026 0.000 1.048 175 V CA 0.312 62.632 62.300 0.034 0.000 0.997 175 V CB -0.201 31.626 31.823 0.006 0.000 0.987 175 V HN 0.761 nan 8.190 nan 0.000 0.477 176 Y N 0.000 120.293 120.300 -0.012 0.000 2.660 176 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 176 Y CA 0.000 58.094 58.100 -0.010 0.000 1.940 176 Y CB 0.000 38.454 38.460 -0.010 0.000 1.050 176 Y HN 0.000 nan 8.280 nan 0.000 0.758