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_B 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 0.000 176.596 176.600 -0.006 0.000 1.382 47 E CA 0.000 56.387 56.400 -0.022 0.000 0.976 47 E CB 0.000 29.754 29.700 0.090 0.000 0.812 48 V N 2.304 122.229 119.914 0.017 0.000 3.096 48 V HA 0.439 4.560 4.120 0.001 0.000 0.306 48 V C -0.316 175.783 176.094 0.010 0.000 1.088 48 V CA -0.372 61.941 62.300 0.022 0.000 1.129 48 V CB 0.581 32.428 31.823 0.040 0.000 1.014 48 V HN 0.405 nan 8.190 nan 0.000 0.486 49 N N 2.207 120.915 118.700 0.013 0.000 2.533 49 N HA 0.430 5.171 4.740 0.001 0.000 0.289 49 N C -2.354 173.169 175.510 0.022 0.000 1.103 49 N CA -1.081 51.974 53.050 0.008 0.000 0.877 49 N CB 1.817 40.299 38.487 -0.009 0.000 1.419 49 N HN 0.546 nan 8.380 nan 0.000 0.517 50 P HA 0.216 nan 4.420 nan 0.000 0.323 50 P C -0.229 177.093 177.300 0.037 0.000 1.435 50 P CA 0.869 64.002 63.100 0.055 0.000 0.853 50 P CB 0.627 32.390 31.700 0.105 0.000 2.066 51 D N -2.636 117.792 120.400 0.046 0.000 1.502 51 D HA -0.072 4.568 4.640 0.001 0.000 0.842 51 D C 0.527 176.849 176.300 0.036 0.000 0.381 51 D CA -0.106 53.909 54.000 0.025 0.000 1.367 51 D CB -1.203 39.607 40.800 0.016 0.000 0.980 51 D HN 0.409 nan 8.370 nan 0.000 0.382 52 I N 0.497 121.104 120.570 0.062 0.000 2.278 52 I HA 0.428 4.598 4.170 0.001 0.000 0.296 52 I C 0.365 176.558 176.117 0.127 0.000 1.121 52 I CA -0.662 60.681 61.300 0.071 0.000 1.267 52 I CB 0.780 38.818 38.000 0.062 0.000 1.447 52 I HN -0.208 nan 8.210 nan 0.000 0.509 53 I N 5.694 126.318 120.570 0.090 0.000 3.564 53 I HA -0.104 4.067 4.170 0.001 0.000 0.294 53 I C 1.959 178.158 176.117 0.137 0.000 1.289 53 I CA 0.923 62.280 61.300 0.095 0.000 1.325 53 I CB -0.374 37.592 38.000 -0.056 0.000 1.039 53 I HN 0.676 nan 8.210 nan 0.000 0.474 54 K N -1.345 119.122 120.400 0.111 0.000 2.348 54 K HA 0.091 4.412 4.320 0.001 0.000 0.194 54 K C 1.627 178.280 176.600 0.090 0.000 1.052 54 K CA 0.249 56.589 56.287 0.088 0.000 1.004 54 K CB -0.168 32.364 32.500 0.053 0.000 0.873 54 K HN 0.097 nan 8.250 nan 0.000 0.523 55 D N 1.697 122.156 120.400 0.098 0.000 2.049 55 D HA -0.084 4.556 4.640 0.001 0.000 0.240 55 D C -0.110 176.214 176.300 0.040 0.000 0.979 55 D CA 0.633 54.668 54.000 0.059 0.000 0.915 55 D CB -0.193 40.636 40.800 0.048 0.000 1.050 55 D HN 0.245 nan 8.370 nan 0.000 0.444 56 E N -0.033 120.173 120.200 0.011 0.000 2.485 56 E HA 0.070 4.421 4.350 0.001 0.000 0.266 56 E C -0.273 176.202 176.600 -0.208 0.000 1.090 56 E CA -0.100 56.170 56.400 -0.216 0.000 0.987 56 E CB 1.092 30.471 29.700 -0.534 0.000 0.974 56 E HN 0.072 nan 8.360 nan 0.000 0.455 57 V N 2.468 122.167 119.914 -0.359 0.000 2.612 57 V HA 0.438 4.559 4.120 0.001 0.000 0.301 57 V C -0.398 175.427 176.094 -0.450 0.000 1.046 57 V CA -0.319 61.859 62.300 -0.203 0.000 0.946 57 V CB 0.612 32.360 31.823 -0.124 0.000 1.003 57 V HN 0.452 nan 8.190 nan 0.000 0.459 58 F N 0.314 120.224 119.950 -0.067 0.000 2.629 58 F HA 0.447 4.974 4.527 0.001 0.000 0.316 58 F C 0.821 176.515 175.800 -0.178 0.000 1.081 58 F CA -0.717 57.198 58.000 -0.140 0.000 0.954 58 F CB 1.968 40.950 39.000 -0.030 0.000 1.337 58 F HN 0.380 nan 8.300 nan 0.000 0.474 59 D N 0.334 120.639 120.400 -0.159 0.000 2.407 59 D HA 0.112 4.752 4.640 0.001 0.000 0.208 59 D C -0.067 176.210 176.300 -0.039 0.000 1.083 59 D CA 0.359 54.278 54.000 -0.135 0.000 0.844 59 D CB 0.286 40.968 40.800 -0.195 0.000 0.967 59 D HN 0.064 nan 8.370 nan 0.000 0.506 60 F N 1.342 121.374 119.950 0.138 0.000 2.571 60 F HA -0.041 4.487 4.527 0.001 0.000 0.384 60 F C 1.938 177.742 175.800 0.007 0.000 1.058 60 F CA -0.467 57.569 58.000 0.060 0.000 1.200 60 F CB 0.507 39.522 39.000 0.026 0.000 1.077 60 F HN -0.249 nan 8.300 nan 0.000 0.558 61 V N 3.213 123.250 119.914 0.206 0.000 2.548 61 V HA -0.179 3.941 4.120 0.001 0.000 0.249 61 V C 1.811 177.862 176.094 -0.072 0.000 1.055 61 V CA 1.516 63.854 62.300 0.063 0.000 1.065 61 V CB -0.829 31.055 31.823 0.102 0.000 0.681 61 V HN 0.720 nan 8.190 nan 0.000 0.462 62 I N -0.123 120.435 120.570 -0.020 0.000 2.676 62 I HA -0.046 4.125 4.170 0.001 0.000 0.259 62 I C 2.199 178.241 176.117 -0.125 0.000 1.194 62 I CA 1.348 62.587 61.300 -0.102 0.000 1.473 62 I CB -0.058 37.972 38.000 0.050 0.000 1.096 62 I HN 0.156 nan 8.210 nan 0.000 0.443 63 V N 0.905 120.774 119.914 -0.076 0.000 2.379 63 V HA -0.237 3.884 4.120 0.001 0.000 0.245 63 V C 1.844 177.886 176.094 -0.087 0.000 1.044 63 V CA 2.436 64.660 62.300 -0.126 0.000 1.036 63 V CB -0.865 30.852 31.823 -0.178 0.000 0.664 63 V HN 0.519 nan 8.190 nan 0.000 0.453 64 N N -0.580 118.086 118.700 -0.057 0.000 2.409 64 N HA 0.012 4.752 4.740 0.001 0.000 0.174 64 N C 1.800 177.249 175.510 -0.102 0.000 1.037 64 N CA 0.271 53.296 53.050 -0.042 0.000 0.898 64 N CB 0.013 38.499 38.487 -0.001 0.000 1.010 64 N HN 0.296 nan 8.380 nan 0.000 0.445 65 R N 0.121 120.492 120.500 -0.214 0.000 2.246 65 R HA 0.180 4.520 4.340 0.001 0.000 0.199 65 R C 0.876 177.004 176.300 -0.287 0.000 0.984 65 R CA 0.619 56.532 56.100 -0.312 0.000 1.015 65 R CB 0.261 30.163 30.300 -0.664 0.000 0.930 65 R HN 0.177 nan 8.270 nan 0.000 0.475 66 V N -0.528 119.238 119.914 -0.246 0.000 3.658 66 V HA -0.038 4.082 4.120 0.001 0.000 0.197 66 V C 1.614 177.652 176.094 -0.094 0.000 1.295 66 V CA 0.042 62.255 62.300 -0.145 0.000 1.298 66 V CB -0.293 31.446 31.823 -0.140 0.000 1.347 66 V HN -0.057 nan 8.190 nan 0.000 0.548 67 L N 0.807 121.962 121.223 -0.113 0.000 2.079 67 L HA -0.121 4.220 4.340 0.001 0.000 0.210 67 L C 2.176 178.997 176.870 -0.083 0.000 1.081 67 L CA 2.052 56.821 54.840 -0.119 0.000 0.752 67 L CB -0.751 41.222 42.059 -0.144 0.000 0.896 67 L HN 0.269 nan 8.230 nan 0.000 0.433 68 K N -1.034 119.328 120.400 -0.063 0.000 2.366 68 K HA -0.065 4.255 4.320 0.001 0.000 0.198 68 K C 1.604 178.200 176.600 -0.006 0.000 1.044 68 K CA 0.605 56.879 56.287 -0.022 0.000 0.973 68 K CB 0.122 32.623 32.500 0.002 0.000 0.767 68 K HN 0.194 nan 8.250 nan 0.000 0.475 69 K N 0.268 120.661 120.400 -0.012 0.000 2.404 69 K HA 0.168 4.489 4.320 0.001 0.000 0.194 69 K C -0.159 176.462 176.600 0.034 0.000 1.023 69 K CA 0.013 56.306 56.287 0.010 0.000 1.094 69 K CB 0.469 32.971 32.500 0.004 0.000 0.841 69 K HN 0.048 nan 8.250 nan 0.000 0.523 70 I N 2.165 122.751 120.570 0.026 0.000 2.379 70 I HA -0.018 4.152 4.170 0.001 0.000 0.290 70 I C 0.952 177.118 176.117 0.082 0.000 1.063 70 I CA -0.046 61.293 61.300 0.065 0.000 1.351 70 I CB 1.039 39.037 38.000 -0.004 0.000 1.410 70 I HN 0.065 nan 8.210 nan 0.000 0.505 71 K N 3.259 123.728 120.400 0.115 0.000 1.985 71 K HA -0.150 4.170 4.320 0.001 0.000 0.210 71 K C 0.601 177.263 176.600 0.103 0.000 1.047 71 K CA 1.238 57.584 56.287 0.097 0.000 0.932 71 K CB -0.020 32.538 32.500 0.098 0.000 0.716 71 K HN 0.488 nan 8.250 nan 0.000 0.439 72 D N 0.844 121.336 120.400 0.154 0.000 2.772 72 D HA 0.038 4.678 4.640 0.001 0.000 0.273 72 D C 0.636 177.011 176.300 0.125 0.000 1.233 72 D CA -0.248 53.821 54.000 0.114 0.000 0.984 72 D CB 0.455 41.317 40.800 0.102 0.000 1.000 72 D HN -0.094 nan 8.370 nan 0.000 0.514 73 L N 2.167 123.448 121.223 0.097 0.000 2.043 73 L HA -0.137 4.204 4.340 0.001 0.000 0.212 73 L C 1.971 178.870 176.870 0.048 0.000 1.075 73 L CA 1.842 56.725 54.840 0.072 0.000 0.752 73 L CB -0.312 41.747 42.059 -0.000 0.000 0.891 73 L HN 0.191 nan 8.230 nan 0.000 0.432 74 K N -1.544 118.864 120.400 0.013 0.000 2.147 74 K HA -0.264 4.057 4.320 0.001 0.000 0.205 74 K C 2.129 178.685 176.600 -0.074 0.000 1.049 74 K CA 1.418 57.694 56.287 -0.020 0.000 0.936 74 K CB -0.275 32.221 32.500 -0.008 0.000 0.722 74 K HN 0.504 nan 8.250 nan 0.000 0.446 75 H N -0.634 118.283 119.070 -0.256 0.000 2.489 75 H HA -0.153 4.404 4.556 0.001 0.000 0.295 75 H C 0.344 175.362 175.328 -0.517 0.000 1.082 75 H CA 1.624 57.384 56.048 -0.480 0.000 1.295 75 H CB -0.042 29.205 29.762 -0.858 0.000 1.380 75 H HN 0.214 nan 8.280 nan 0.000 0.548 76 Y N 0.292 120.427 120.300 -0.275 0.000 2.683 76 Y HA 0.166 4.717 4.550 0.001 0.000 0.297 76 Y C 0.120 175.899 175.900 -0.202 0.000 1.147 76 Y CA -0.307 57.621 58.100 -0.286 0.000 1.274 76 Y CB 0.062 38.389 38.460 -0.223 0.000 1.143 76 Y HN 0.094 nan 8.280 nan 0.000 0.527 77 D N 0.781 121.126 120.400 -0.092 0.000 2.704 77 D HA -0.183 4.458 4.640 0.001 0.000 0.232 77 D C -2.186 174.091 176.300 -0.039 0.000 1.183 77 D CA 0.308 54.270 54.000 -0.064 0.000 0.647 77 D CB -0.494 40.269 40.800 -0.062 0.000 1.013 77 D HN 0.289 nan 8.370 nan 0.000 0.415 81 E N 5.004 125.164 120.200 -0.067 0.000 2.227 81 E HA 0.539 4.890 4.350 0.001 0.000 0.268 81 E C -0.992 175.576 176.600 -0.054 0.000 0.907 81 E CA -1.085 55.282 56.400 -0.056 0.000 0.786 81 E CB 2.834 32.486 29.700 -0.080 0.000 1.191 81 E HN 0.329 nan 8.360 nan 0.000 0.411 82 K N 1.791 122.182 120.400 -0.016 0.000 2.098 82 K HA 0.488 4.809 4.320 0.001 0.000 0.261 82 K C -0.500 176.063 176.600 -0.061 0.000 0.987 82 K CA -0.440 55.854 56.287 0.013 0.000 0.916 82 K CB 0.970 33.524 32.500 0.089 0.000 1.039 82 K HN 0.375 nan 8.250 nan 0.000 0.455 83 I N 3.305 123.833 120.570 -0.070 0.000 2.530 83 I HA 0.221 4.392 4.170 0.001 0.000 0.297 83 I C 0.069 176.156 176.117 -0.050 0.000 1.011 83 I CA -0.987 60.180 61.300 -0.222 0.000 1.107 83 I CB 0.881 38.711 38.000 -0.283 0.000 1.285 83 I HN 0.483 nan 8.210 nan 0.000 0.436 93 L N 0.490 121.341 121.223 -0.620 0.000 2.410 93 L HA 0.726 5.066 4.340 0.001 0.000 0.270 93 L C -0.988 175.681 176.870 -0.334 0.000 0.983 93 L CA -0.891 53.667 54.840 -0.470 0.000 0.822 93 L CB 2.208 43.868 42.059 -0.665 0.000 1.285 93 L HN 0.549 nan 8.230 nan 0.000 0.409 94 N N 3.426 121.989 118.700 -0.228 0.000 2.444 94 N HA 0.591 5.332 4.740 0.001 0.000 0.262 94 N C -1.590 173.820 175.510 -0.165 0.000 0.974 94 N CA -0.201 52.736 53.050 -0.189 0.000 0.933 94 N CB 1.322 39.708 38.487 -0.169 0.000 1.137 94 N HN 0.331 nan 8.380 nan 0.000 0.498 95 V N 2.581 122.394 119.914 -0.169 0.000 2.555 95 V HA 0.516 4.637 4.120 0.001 0.000 0.302 95 V C -0.260 175.744 176.094 -0.149 0.000 1.038 95 V CA -0.821 61.394 62.300 -0.142 0.000 0.887 95 V CB 1.680 33.433 31.823 -0.116 0.000 0.991 95 V HN 0.670 nan 8.190 nan 0.000 0.434 96 E N 4.144 124.281 120.200 -0.105 0.000 2.278 96 E HA 0.561 4.912 4.350 0.001 0.000 0.272 96 E C -1.958 174.621 176.600 -0.035 0.000 0.890 96 E CA -0.614 55.734 56.400 -0.087 0.000 0.770 96 E CB 1.692 31.341 29.700 -0.085 0.000 1.212 96 E HN 0.483 nan 8.360 nan 0.000 0.415 97 I N 3.135 123.719 120.570 0.024 0.000 2.569 97 I HA 0.247 4.417 4.170 0.001 0.000 0.296 97 I C -0.322 175.840 176.117 0.075 0.000 1.028 97 I CA -0.930 60.382 61.300 0.020 0.000 1.082 97 I CB 1.790 39.755 38.000 -0.059 0.000 1.264 97 I HN 0.619 nan 8.210 nan 0.000 0.429 98 Q N 5.542 125.391 119.800 0.082 0.000 2.349 98 Q HA 0.372 4.713 4.340 0.001 0.000 0.254 98 Q C 0.966 177.098 176.000 0.221 0.000 0.980 98 Q CA -0.204 55.669 55.803 0.116 0.000 0.924 98 Q CB 2.112 30.895 28.738 0.075 0.000 1.209 98 Q HN 0.575 nan 8.270 nan 0.000 0.445 99 I N 1.331 121.995 120.570 0.157 0.000 2.439 99 I HA -0.201 3.970 4.170 0.001 0.000 0.251 99 I C 0.467 176.764 176.117 0.300 0.000 1.139 99 I CA 0.867 62.265 61.300 0.164 0.000 1.438 99 I CB 0.199 38.050 38.000 -0.248 0.000 1.085 99 I HN 0.412 nan 8.210 nan 0.000 0.427 100 N N 0.247 119.108 118.700 0.269 0.000 2.851 100 N HA 0.198 4.939 4.740 0.001 0.000 0.248 100 N C -2.013 173.575 175.510 0.130 0.000 1.221 100 N CA -1.448 51.741 53.050 0.232 0.000 0.847 100 N CB 1.053 39.697 38.487 0.260 0.000 1.150 100 N HN -0.149 nan 8.380 nan 0.000 0.507 101 P HA -0.134 nan 4.420 nan 0.000 0.219 101 P C 0.652 177.933 177.300 -0.032 0.000 1.146 101 P CA 1.050 64.111 63.100 -0.064 0.000 0.808 101 P CB 0.372 31.876 31.700 -0.327 0.000 0.779 102 E N -0.585 119.613 120.200 -0.002 0.000 2.265 102 E HA -0.038 4.313 4.350 0.001 0.000 0.196 102 E C 0.419 177.014 176.600 -0.009 0.000 0.996 102 E CA 0.811 57.213 56.400 0.003 0.000 0.832 102 E CB -0.257 29.455 29.700 0.020 0.000 0.756 102 E HN 0.176 nan 8.360 nan 0.000 0.491 103 V N 1.936 121.853 119.914 0.005 0.000 2.443 103 V HA 0.135 4.256 4.120 0.001 0.000 0.272 103 V C -0.111 176.042 176.094 0.099 0.000 1.002 103 V CA -1.149 61.156 62.300 0.009 0.000 0.840 103 V CB 1.335 33.087 31.823 -0.118 0.000 1.042 103 V HN -0.029 nan 8.190 nan 0.000 0.446 104 K N 3.254 123.698 120.400 0.072 0.000 2.466 104 K HA 0.017 4.338 4.320 0.001 0.000 0.278 104 K C 0.393 177.060 176.600 0.111 0.000 1.048 104 K CA 0.838 57.169 56.287 0.074 0.000 1.088 104 K CB 0.029 32.553 32.500 0.041 0.000 0.884 104 K HN 0.692 nan 8.250 nan 0.000 0.478 105 D N 2.728 123.195 120.400 0.111 0.000 3.041 105 D HA -0.236 4.404 4.640 0.001 0.000 0.220 105 D C 0.053 176.436 176.300 0.139 0.000 1.157 105 D CA 1.001 55.058 54.000 0.096 0.000 0.876 105 D CB -1.480 39.352 40.800 0.053 0.000 1.107 105 D HN 0.593 nan 8.370 nan 0.000 0.422 106 F N 0.042 120.027 119.950 0.058 0.000 2.187 106 F HA 0.164 4.692 4.527 0.001 0.000 0.295 106 F C 0.519 176.386 175.800 0.113 0.000 1.091 106 F CA 0.836 58.872 58.000 0.059 0.000 1.308 106 F CB 0.313 39.347 39.000 0.057 0.000 1.030 106 F HN -0.002 nan 8.300 nan 0.000 0.487 107 F N 1.352 121.334 119.950 0.054 0.000 2.745 107 F HA 0.380 4.908 4.527 0.001 0.000 0.343 107 F C -0.470 175.355 175.800 0.041 0.000 1.196 107 F CA -1.230 56.743 58.000 -0.043 0.000 1.021 107 F CB 0.494 39.520 39.000 0.044 0.000 1.297 107 F HN -0.026 nan 8.300 nan 0.000 0.486 108 T N 2.044 116.601 114.554 0.004 0.000 2.901 108 T HA 0.704 5.054 4.350 0.001 0.000 0.293 108 T C -1.381 173.301 174.700 -0.029 0.000 1.084 108 T CA -0.700 61.374 62.100 -0.042 0.000 1.008 108 T CB 2.164 71.043 68.868 0.018 0.000 1.170 108 T HN 0.368 nan 8.240 nan 0.000 0.509 109 F N 1.547 121.437 119.950 -0.101 0.000 2.444 109 F HA 0.686 5.214 4.527 0.001 0.000 0.342 109 F C -0.485 175.331 175.800 0.026 0.000 1.121 109 F CA -0.852 57.134 58.000 -0.023 0.000 0.997 109 F CB 1.328 40.337 39.000 0.015 0.000 1.130 109 F HN 0.614 nan 8.300 nan 0.000 0.454 110 K N 4.010 124.026 120.400 -0.639 0.000 2.259 110 K HA 0.596 4.917 4.320 0.001 0.000 0.252 110 K C -1.238 174.930 176.600 -0.720 0.000 0.936 110 K CA -1.150 54.821 56.287 -0.525 0.000 0.810 110 K CB 2.102 34.476 32.500 -0.209 0.000 1.143 110 K HN 0.541 nan 8.250 nan 0.000 0.427 111 S N 2.573 117.990 115.700 -0.471 0.000 2.614 111 S HA 0.494 4.965 4.470 0.001 0.000 0.288 111 S C -1.293 173.224 174.600 -0.138 0.000 1.137 111 S CA -0.802 57.230 58.200 -0.280 0.000 0.992 111 S CB 0.584 63.653 63.200 -0.218 0.000 1.026 111 S HN 0.407 nan 8.310 nan 0.000 0.486 112 I N 4.024 124.566 120.570 -0.047 0.000 2.354 112 I HA 0.446 4.617 4.170 0.001 0.000 0.286 112 I C 0.018 176.070 176.117 -0.109 0.000 1.007 112 I CA -0.608 60.648 61.300 -0.072 0.000 1.167 112 I CB 0.818 38.823 38.000 0.008 0.000 1.320 112 I HN 0.488 nan 8.210 nan 0.000 0.458 113 S N 4.442 120.005 115.700 -0.228 0.000 2.473 113 S HA 0.801 5.272 4.470 0.001 0.000 0.307 113 S C 0.248 174.690 174.600 -0.263 0.000 1.094 113 S CA -0.647 57.388 58.200 -0.276 0.000 1.070 113 S CB 1.889 64.771 63.200 -0.530 0.000 1.019 113 S HN 0.733 nan 8.310 nan 0.000 0.480 114 T N -0.639 113.871 114.554 -0.074 0.000 2.916 114 T HA 0.500 4.851 4.350 0.001 0.000 0.292 114 T C 1.234 176.028 174.700 0.156 0.000 1.064 114 T CA -0.568 61.548 62.100 0.028 0.000 1.011 114 T CB 0.834 69.714 68.868 0.020 0.000 1.152 114 T HN 0.325 nan 8.240 nan 0.000 0.510 115 T N 2.144 116.822 114.554 0.207 0.000 2.149 115 T HA -0.311 4.040 4.350 0.001 0.000 0.187 115 T C 1.190 176.000 174.700 0.184 0.000 1.698 115 T CA 2.795 65.018 62.100 0.205 0.000 1.017 115 T CB -1.037 67.904 68.868 0.122 0.000 0.819 115 T HN 0.853 nan 8.240 nan 0.000 0.421 116 N N 0.567 119.339 118.700 0.120 0.000 2.234 116 N HA 0.195 4.935 4.740 0.001 0.000 0.227 116 N C -0.282 175.278 175.510 0.084 0.000 1.151 116 N CA -0.136 52.973 53.050 0.098 0.000 0.865 116 N CB 0.533 39.061 38.487 0.067 0.000 1.066 116 N HN 0.076 nan 8.380 nan 0.000 0.515 117 K N 1.342 121.793 120.400 0.084 0.000 2.426 117 K HA 0.360 4.681 4.320 0.001 0.000 0.251 117 K C -1.507 175.118 176.600 0.042 0.000 0.941 117 K CA -0.395 55.925 56.287 0.054 0.000 0.808 117 K CB 2.368 34.890 32.500 0.038 0.000 1.265 117 K HN 0.045 nan 8.250 nan 0.000 0.432 118 Q N 2.856 122.675 119.800 0.031 0.000 2.359 118 Q HA 0.458 4.799 4.340 0.001 0.000 0.274 118 Q C -1.413 174.577 176.000 -0.018 0.000 1.074 118 Q CA -0.726 55.086 55.803 0.015 0.000 0.810 118 Q CB 1.897 30.669 28.738 0.058 0.000 1.342 118 Q HN 0.494 nan 8.270 nan 0.000 0.427 119 R N 1.860 122.337 120.500 -0.038 0.000 2.561 119 R HA 0.625 4.965 4.340 0.001 0.000 0.297 119 R C -1.345 174.820 176.300 -0.225 0.000 0.969 119 R CA -0.622 55.387 56.100 -0.152 0.000 0.879 119 R CB 1.851 32.103 30.300 -0.080 0.000 1.178 119 R HN 0.637 nan 8.270 nan 0.000 0.445 120 c N 2.959 121.299 118.600 -0.433 0.000 2.379 120 c HA 0.690 5.260 4.570 0.001 0.000 0.323 120 c C -0.845 172.864 174.090 -0.636 0.000 1.262 120 c CA -0.891 55.242 56.329 -0.325 0.000 1.581 120 c CB -0.090 42.450 42.510 0.049 0.000 2.221 120 c HN 0.662 nan 8.230 nan 0.000 0.497 121 F N 1.866 121.726 119.950 -0.151 0.000 2.576 121 F HA 0.722 5.250 4.527 0.002 0.000 0.313 121 F C -0.215 175.601 175.800 0.028 0.000 1.078 121 F CA -0.972 56.998 58.000 -0.050 0.000 0.921 121 F CB 0.905 39.857 39.000 -0.080 0.000 1.232 121 F HN 0.216 nan 8.300 nan 0.000 0.459 122 L N 1.707 123.133 121.223 0.338 0.000 2.322 122 L HA 0.584 4.925 4.340 0.001 0.000 0.281 122 L C -0.313 176.809 176.870 0.420 0.000 1.014 122 L CA -0.458 54.603 54.840 0.368 0.000 0.815 122 L CB 1.986 44.333 42.059 0.480 0.000 1.247 122 L HN 0.574 nan 8.230 nan 0.000 0.421 123 S N 3.300 119.150 115.700 0.250 0.000 2.498 123 S HA 0.661 5.131 4.470 0.001 0.000 0.317 123 S C -1.099 173.504 174.600 0.005 0.000 1.090 123 S CA -0.414 57.878 58.200 0.154 0.000 1.089 123 S CB 1.191 64.432 63.200 0.068 0.000 0.997 123 S HN 0.346 nan 8.310 nan 0.000 0.470 124 L N 5.461 126.478 121.223 -0.342 0.000 2.349 124 L HA 0.596 4.936 4.340 0.001 0.000 0.278 124 L C 0.449 177.019 176.870 -0.500 0.000 0.996 124 L CA 0.127 54.558 54.840 -0.682 0.000 0.825 124 L CB 0.747 41.878 42.059 -1.547 0.000 1.243 124 L HN 0.822 nan 8.230 nan 0.000 0.412 125 R N 4.239 124.390 120.500 -0.583 0.000 3.405 125 R HA -0.232 4.109 4.340 0.001 0.000 0.258 125 R C 1.000 177.195 176.300 -0.174 0.000 1.030 125 R CA 0.780 56.628 56.100 -0.419 0.000 0.691 125 R CB -1.899 28.164 30.300 -0.395 0.000 1.093 125 R HN 1.266 nan 8.270 nan 0.000 0.448 126 G N -0.138 108.590 108.800 -0.120 0.000 2.199 126 G HA2 -0.377 3.584 3.960 0.001 0.000 0.254 126 G HA3 -0.377 3.584 3.960 0.001 0.000 0.254 126 G C -0.101 174.795 174.900 -0.006 0.000 0.982 126 G CA 0.459 45.531 45.100 -0.046 0.000 0.632 126 G HN 0.546 nan 8.290 nan 0.000 0.529 127 E N 1.261 121.472 120.200 0.018 0.000 2.115 127 E HA 0.528 4.879 4.350 0.001 0.000 0.282 127 E C -0.533 176.202 176.600 0.225 0.000 0.987 127 E CA -0.223 56.251 56.400 0.124 0.000 0.797 127 E CB 0.490 30.312 29.700 0.204 0.000 1.086 127 E HN 0.095 nan 8.360 nan 0.000 0.397 128 T N 5.478 120.130 114.554 0.163 0.000 2.758 128 T HA 0.418 4.769 4.350 0.001 0.000 0.285 128 T C -0.379 174.444 174.700 0.206 0.000 0.981 128 T CA -0.563 61.648 62.100 0.185 0.000 0.965 128 T CB 0.742 69.635 68.868 0.042 0.000 0.927 128 T HN 0.395 nan 8.240 nan 0.000 0.448 129 R N 1.980 122.641 120.500 0.268 0.000 2.599 129 R HA 0.391 4.732 4.340 0.001 0.000 0.295 129 R C -0.255 176.160 176.300 0.192 0.000 0.963 129 R CA -0.861 55.315 56.100 0.126 0.000 0.883 129 R CB 2.173 32.376 30.300 -0.162 0.000 1.171 129 R HN 0.630 nan 8.270 nan 0.000 0.450 130 E N 2.967 123.235 120.200 0.114 0.000 2.383 130 E HA 0.260 4.610 4.350 0.001 0.000 0.264 130 E C -0.840 175.651 176.600 -0.182 0.000 1.050 130 E CA -0.238 56.043 56.400 -0.197 0.000 0.896 130 E CB 0.915 30.458 29.700 -0.261 0.000 0.982 130 E HN 0.418 nan 8.360 nan 0.000 0.424 131 I N 4.339 124.758 120.570 -0.252 0.000 2.686 131 I HA 0.178 4.348 4.170 0.001 0.000 0.295 131 I C -1.254 174.767 176.117 -0.159 0.000 1.114 131 I CA -1.304 59.913 61.300 -0.139 0.000 1.038 131 I CB 1.495 39.469 38.000 -0.043 0.000 1.238 131 I HN 0.564 nan 8.210 nan 0.000 0.420 132 L N 7.704 128.848 121.223 -0.132 0.000 2.584 132 L HA 0.088 4.429 4.340 0.001 0.000 0.272 132 L C -0.473 176.302 176.870 -0.158 0.000 1.195 132 L CA 0.236 54.995 54.840 -0.135 0.000 0.920 132 L CB -0.193 41.798 42.059 -0.113 0.000 1.173 132 L HN 0.608 nan 8.230 nan 0.000 0.489 133 c N 5.692 124.200 118.600 -0.153 0.000 2.551 133 c HA 0.382 4.952 4.570 0.001 0.000 0.369 133 c C 0.265 174.144 174.090 -0.352 0.000 1.154 133 c CA -0.779 55.422 56.329 -0.213 0.000 1.456 133 c CB -2.167 40.322 42.510 -0.034 0.000 2.037 133 c HN 0.862 nan 8.230 nan 0.000 0.547 134 D N 1.052 121.151 120.400 -0.501 0.000 2.614 134 D HA 0.218 4.859 4.640 0.001 0.000 0.264 134 D C 0.509 176.467 176.300 -0.571 0.000 1.092 134 D CA -0.814 52.931 54.000 -0.424 0.000 1.071 134 D CB 0.243 40.917 40.800 -0.209 0.000 1.443 134 D HN 0.002 nan 8.370 nan 0.000 0.528 135 N N 0.100 118.653 118.700 -0.246 0.000 2.104 135 N HA -0.151 4.590 4.740 0.001 0.000 0.190 135 N C 1.345 176.803 175.510 -0.086 0.000 1.024 135 N CA 1.257 54.262 53.050 -0.074 0.000 0.853 135 N CB -0.259 38.236 38.487 0.012 0.000 1.008 135 N HN 0.455 nan 8.380 nan 0.000 0.424 136 K N 0.293 120.628 120.400 -0.109 0.000 2.034 136 K HA -0.183 4.138 4.320 0.001 0.000 0.214 136 K C 1.938 178.472 176.600 -0.110 0.000 1.051 136 K CA 1.141 57.377 56.287 -0.086 0.000 0.931 136 K CB -0.448 32.002 32.500 -0.083 0.000 0.715 136 K HN 0.070 nan 8.250 nan 0.000 0.446 137 L N 0.408 121.508 121.223 -0.206 0.000 1.989 137 L HA -0.222 4.118 4.340 0.001 0.000 0.211 137 L C 2.120 178.922 176.870 -0.113 0.000 1.071 137 L CA 1.796 56.511 54.840 -0.208 0.000 0.749 137 L CB -0.667 41.208 42.059 -0.307 0.000 0.890 137 L HN 0.167 nan 8.230 nan 0.000 0.431 138 Y N 0.182 120.442 120.300 -0.067 0.000 2.165 138 Y HA -0.159 4.391 4.550 0.001 0.000 0.286 138 Y C 1.628 177.487 175.900 -0.070 0.000 1.155 138 Y CA 0.345 58.403 58.100 -0.070 0.000 1.164 138 Y CB -1.649 36.793 38.460 -0.030 0.000 0.978 138 Y HN 0.408 nan 8.280 nan 0.000 0.513 142 L N 1.091 122.277 121.223 -0.062 0.000 2.042 142 L HA -0.180 4.160 4.340 0.001 0.000 0.210 142 L C 2.746 179.620 176.870 0.007 0.000 1.076 142 L CA 1.841 56.698 54.840 0.029 0.000 0.749 142 L CB -0.478 41.606 42.059 0.042 0.000 0.893 142 L HN 0.437 nan 8.230 nan 0.000 0.432 143 A N -0.633 122.170 122.820 -0.029 0.000 1.940 143 A HA -0.165 4.156 4.320 0.001 0.000 0.219 143 A C 2.297 179.870 177.584 -0.018 0.000 1.176 143 A CA 1.920 53.952 52.037 -0.010 0.000 0.631 143 A CB -0.702 18.286 19.000 -0.020 0.000 0.814 143 A HN 0.241 nan 8.150 nan 0.000 0.446 144 V N -1.617 118.200 119.914 -0.162 0.000 2.346 144 V HA -0.157 3.964 4.120 0.001 0.000 0.244 144 V C 2.235 178.288 176.094 -0.068 0.000 1.037 144 V CA 1.804 63.976 62.300 -0.212 0.000 1.029 144 V CB -0.824 30.674 31.823 -0.541 0.000 0.663 144 V HN 0.628 nan 8.190 nan 0.000 0.454 145 F N 0.353 120.283 119.950 -0.033 0.000 2.293 145 F HA -0.010 4.518 4.527 0.001 0.000 0.297 145 F C 2.055 177.985 175.800 0.217 0.000 1.089 145 F CA 1.238 59.179 58.000 -0.097 0.000 1.377 145 F CB -0.326 38.427 39.000 -0.412 0.000 1.051 145 F HN 0.185 nan 8.300 nan 0.000 0.511 146 N N -0.511 118.363 118.700 0.290 0.000 2.336 146 N HA -0.067 4.674 4.740 0.001 0.000 0.189 146 N C 1.570 177.201 175.510 0.202 0.000 1.113 146 N CA 0.548 53.739 53.050 0.236 0.000 0.858 146 N CB 0.077 38.654 38.487 0.151 0.000 0.970 146 N HN 0.134 nan 8.380 nan 0.000 0.471 147 S N -0.414 115.435 115.700 0.248 0.000 2.527 147 S HA -0.085 4.385 4.470 0.001 0.000 0.222 147 S C 0.498 175.210 174.600 0.187 0.000 0.985 147 S CA -0.337 57.996 58.200 0.222 0.000 0.921 147 S CB -0.487 62.873 63.200 0.266 0.000 0.772 147 S HN 0.353 nan 8.310 nan 0.000 0.529 148 Y N 2.809 123.086 120.300 -0.038 0.000 2.717 148 Y HA 0.273 4.824 4.550 0.001 0.000 0.330 148 Y C -0.353 175.448 175.900 -0.165 0.000 1.217 148 Y CA 0.488 58.378 58.100 -0.350 0.000 1.506 148 Y CB 0.365 38.564 38.460 -0.434 0.000 1.268 148 Y HN 0.183 nan 8.280 nan 0.000 0.561 149 D N 8.210 128.110 120.400 -0.835 0.000 2.452 149 D HA 0.213 4.854 4.640 0.001 0.000 0.226 149 D C -2.459 173.420 176.300 -0.701 0.000 1.366 149 D CA -1.957 51.651 54.000 -0.655 0.000 0.986 149 D CB 1.840 42.477 40.800 -0.272 0.000 1.420 149 D HN 0.224 nan 8.370 nan 0.000 0.583 150 P HA 0.004 nan 4.420 nan 0.000 0.225 150 P C 0.714 177.879 177.300 -0.225 0.000 1.148 150 P CA 0.631 63.460 63.100 -0.451 0.000 0.779 150 P CB 0.382 31.896 31.700 -0.311 0.000 0.780 151 N N -0.571 118.006 118.700 -0.205 0.000 2.353 151 N HA 0.001 4.742 4.740 0.001 0.000 0.185 151 N C -0.255 175.199 175.510 -0.094 0.000 1.098 151 N CA 0.624 53.603 53.050 -0.119 0.000 0.872 151 N CB 0.243 38.670 38.487 -0.099 0.000 0.970 151 N HN 0.185 nan 8.380 nan 0.000 0.467 152 D N -0.283 120.049 120.400 -0.114 0.000 2.333 152 D HA 0.171 4.811 4.640 0.001 0.000 0.225 152 D C -0.119 176.148 176.300 -0.055 0.000 1.345 152 D CA -0.272 53.689 54.000 -0.064 0.000 0.971 152 D CB 0.411 41.185 40.800 -0.043 0.000 1.451 152 D HN -0.185 nan 8.370 nan 0.000 0.561 153 L N 3.161 124.377 121.223 -0.012 0.000 2.585 153 L HA 0.256 4.597 4.340 0.001 0.000 0.226 153 L C 1.965 178.905 176.870 0.117 0.000 1.113 153 L CA -0.107 54.770 54.840 0.061 0.000 0.876 153 L CB 0.063 42.177 42.059 0.091 0.000 1.072 153 L HN 0.442 nan 8.230 nan 0.000 0.468 154 L N 0.379 121.642 121.223 0.067 0.000 2.012 154 L HA -0.260 4.081 4.340 0.001 0.000 0.210 154 L C 2.666 179.580 176.870 0.074 0.000 1.073 154 L CA 1.607 56.485 54.840 0.062 0.000 0.748 154 L CB -0.223 41.858 42.059 0.036 0.000 0.891 154 L HN 0.141 nan 8.230 nan 0.000 0.431 155 K N -0.780 119.666 120.400 0.076 0.000 2.020 155 K HA -0.308 4.013 4.320 0.001 0.000 0.212 155 K C 2.225 178.899 176.600 0.124 0.000 1.050 155 K CA 2.110 58.446 56.287 0.082 0.000 0.929 155 K CB -0.583 31.960 32.500 0.072 0.000 0.714 155 K HN 0.450 nan 8.250 nan 0.000 0.443 156 H N -0.113 119.002 119.070 0.075 0.000 2.319 156 H HA -0.005 4.551 4.556 0.001 0.000 0.299 156 H C 1.886 177.286 175.328 0.120 0.000 1.092 156 H CA 2.370 58.492 56.048 0.124 0.000 1.302 156 H CB -0.254 29.630 29.762 0.202 0.000 1.373 156 H HN 0.250 nan 8.280 nan 0.000 0.497 157 I N -0.869 119.733 120.570 0.053 0.000 2.208 157 I HA -0.307 3.864 4.170 0.001 0.000 0.245 157 I C 2.712 178.813 176.117 -0.026 0.000 1.097 157 I CA 1.582 62.879 61.300 -0.006 0.000 1.363 157 I CB -0.487 37.547 38.000 0.057 0.000 1.051 157 I HN 0.278 nan 8.210 nan 0.000 0.413 158 S N 0.070 115.772 115.700 0.003 0.000 2.368 158 S HA -0.200 4.271 4.470 0.001 0.000 0.224 158 S C 2.208 176.803 174.600 -0.009 0.000 1.029 158 S CA 2.169 60.372 58.200 0.005 0.000 0.988 158 S CB -0.433 62.779 63.200 0.020 0.000 0.838 158 S HN 0.653 nan 8.310 nan 0.000 0.462 159 T N -0.570 113.970 114.554 -0.024 0.000 2.904 159 T HA 0.024 4.375 4.350 0.001 0.000 0.267 159 T C 1.731 176.396 174.700 -0.059 0.000 1.059 159 T CA 1.223 63.304 62.100 -0.030 0.000 1.137 159 T CB -0.658 68.202 68.868 -0.013 0.000 0.879 159 T HN 0.174 nan 8.240 nan 0.000 0.467 160 V N 1.856 121.699 119.914 -0.119 0.000 2.332 160 V HA -0.139 3.982 4.120 0.001 0.000 0.248 160 V C 2.840 178.966 176.094 0.054 0.000 1.055 160 V CA 2.300 64.572 62.300 -0.047 0.000 1.038 160 V CB -0.939 30.830 31.823 -0.090 0.000 0.651 160 V HN 0.522 nan 8.190 nan 0.000 0.450 161 E N 0.486 120.697 120.200 0.017 0.000 2.118 161 E HA -0.183 4.168 4.350 0.001 0.000 0.195 161 E C 2.317 178.947 176.600 0.049 0.000 0.992 161 E CA 1.707 58.126 56.400 0.031 0.000 0.804 161 E CB -0.401 29.314 29.700 0.025 0.000 0.741 161 E HN 0.525 nan 8.360 nan 0.000 0.458 162 S N -0.326 115.396 115.700 0.037 0.000 2.399 162 S HA -0.110 4.361 4.470 0.001 0.000 0.231 162 S C 1.616 176.253 174.600 0.062 0.000 1.022 162 S CA 0.922 59.145 58.200 0.040 0.000 0.983 162 S CB -0.298 62.912 63.200 0.016 0.000 0.803 162 S HN 0.279 nan 8.310 nan 0.000 0.480 163 L N 1.867 123.138 121.223 0.080 0.000 2.109 163 L HA 0.014 4.354 4.340 0.001 0.000 0.207 163 L C 1.989 179.002 176.870 0.239 0.000 1.086 163 L CA 1.616 56.545 54.840 0.149 0.000 0.760 163 L CB -0.430 41.712 42.059 0.139 0.000 0.910 163 L HN 0.031 nan 8.230 nan 0.000 0.437 164 K N 0.012 120.486 120.400 0.124 0.000 2.009 164 K HA -0.261 4.060 4.320 0.001 0.000 0.210 164 K C 2.111 178.773 176.600 0.104 0.000 1.049 164 K CA 1.731 57.965 56.287 -0.088 0.000 0.929 164 K CB -0.493 31.929 32.500 -0.130 0.000 0.714 164 K HN 0.318 nan 8.250 nan 0.000 0.440 165 K N 1.041 121.542 120.400 0.168 0.000 2.127 165 K HA -0.165 4.156 4.320 0.001 0.000 0.208 165 K C 2.198 178.904 176.600 0.177 0.000 1.047 165 K CA 1.319 57.729 56.287 0.205 0.000 0.927 165 K CB -0.174 32.398 32.500 0.120 0.000 0.716 165 K HN 0.022 nan 8.250 nan 0.000 0.450 166 I N 0.093 120.745 120.570 0.137 0.000 2.163 166 I HA -0.234 3.937 4.170 0.001 0.000 0.240 166 I C 2.088 178.274 176.117 0.116 0.000 1.081 166 I CA 1.142 62.506 61.300 0.106 0.000 1.353 166 I CB -0.326 37.726 38.000 0.087 0.000 1.054 166 I HN 0.177 nan 8.210 nan 0.000 0.407 167 F N 0.997 120.937 119.950 -0.017 0.000 2.063 167 F HA -0.363 4.165 4.527 0.001 0.000 0.298 167 F C 2.202 177.929 175.800 -0.121 0.000 1.109 167 F CA 1.894 59.834 58.000 -0.100 0.000 1.212 167 F CB -0.559 38.291 39.000 -0.250 0.000 0.973 167 F HN 0.033 nan 8.300 nan 0.000 0.480 168 Y N -0.548 119.842 120.300 0.150 0.000 2.574 168 Y HA -0.080 4.471 4.550 0.001 0.000 0.294 168 Y C 2.606 178.470 175.900 -0.061 0.000 1.142 168 Y CA 1.420 59.534 58.100 0.023 0.000 1.314 168 Y CB -1.068 37.450 38.460 0.096 0.000 0.991 168 Y HN 0.087 nan 8.280 nan 0.000 0.555 169 T N -0.484 114.119 114.554 0.082 0.000 3.037 169 T HA 0.198 4.549 4.350 0.001 0.000 0.251 169 T C 0.658 175.341 174.700 -0.028 0.000 1.079 169 T CA -0.089 62.032 62.100 0.036 0.000 1.067 169 T CB -0.252 68.649 68.868 0.055 0.000 0.948 169 T HN -0.057 nan 8.240 nan 0.000 0.496 170 I N 3.384 123.898 120.570 -0.093 0.000 2.683 170 I HA 0.102 4.273 4.170 0.001 0.000 0.286 170 I C 0.599 176.659 176.117 -0.095 0.000 1.175 170 I CA 0.282 61.517 61.300 -0.109 0.000 1.429 170 I CB 0.647 38.545 38.000 -0.171 0.000 1.371 170 I HN 0.216 nan 8.210 nan 0.000 0.569 171 T N 2.458 116.974 114.554 -0.063 0.000 2.900 171 T HA 0.454 4.804 4.350 0.001 0.000 0.295 171 T C -0.783 173.891 174.700 -0.043 0.000 1.044 171 T CA -0.820 61.251 62.100 -0.048 0.000 0.995 171 T CB 1.382 70.235 68.868 -0.025 0.000 1.072 171 T HN 0.493 nan 8.240 nan 0.000 0.473 172 C N 3.002 122.281 119.300 -0.035 0.000 2.184 172 C HA 0.591 5.051 4.460 0.001 0.000 0.328 172 C C 0.439 175.419 174.990 -0.018 0.000 1.081 172 C CA -0.541 58.458 59.018 -0.033 0.000 1.533 172 C CB -1.602 26.121 27.740 -0.028 0.000 1.905 172 C HN 0.887 nan 8.230 nan 0.000 0.439 173 E N 1.095 121.280 120.200 -0.025 0.000 2.263 173 E HA 0.780 5.131 4.350 0.001 0.000 0.264 173 E C -0.577 175.983 176.600 -0.066 0.000 0.923 173 E CA -0.444 55.947 56.400 -0.014 0.000 0.802 173 E CB 2.202 31.906 29.700 0.007 0.000 1.228 173 E HN 0.702 nan 8.360 nan 0.000 0.417 174 A N 1.293 124.036 122.820 -0.127 0.000 2.380 174 A HA 0.544 4.865 4.320 0.001 0.000 0.315 174 A C -0.882 176.522 177.584 -0.300 0.000 1.101 174 A CA -0.647 51.234 52.037 -0.260 0.000 0.771 174 A CB 1.318 20.073 19.000 -0.408 0.000 1.287 174 A HN 0.349 nan 8.150 nan 0.000 0.436 175 V N 2.720 122.499 119.914 -0.225 0.000 2.432 175 V HA 0.215 4.336 4.120 0.001 0.000 0.271 175 V C -0.402 175.582 176.094 -0.183 0.000 1.046 175 V CA 0.192 62.413 62.300 -0.132 0.000 0.945 175 V CB -0.362 31.425 31.823 -0.059 0.000 0.992 175 V HN 0.777 nan 8.190 nan 0.000 0.471 176 Y N 0.000 120.296 120.300 -0.007 0.000 2.660 176 Y HA 0.000 4.551 4.550 0.001 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