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 3lte_1_V DATA FIRST_RESID 67 DATA SEQUENCE SKRILVVDDD QAMAAAIERV LKRDHWQVEI AHNGFDAGIK LSTFEPAIMT DATA SEQUENCE LDLSMPKLDG LDVIRSLRQN KVANQPKILV VSGLDKAKLQ QAVTEGADDY DATA SEQUENCE LEKPFDNDAL LDRIHDLV 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 67 S HA 0.000 nan 4.470 nan 0.000 0.327 67 S C 0.000 174.697 174.600 0.162 0.000 1.055 67 S CA 0.000 58.230 58.200 0.050 0.000 1.107 67 S CB 0.000 63.224 63.200 0.039 0.000 0.593 68 K N 1.915 122.370 120.400 0.091 0.000 2.520 68 K HA 0.372 4.692 4.320 0.000 0.000 0.205 68 K C -0.195 176.631 176.600 0.377 0.000 1.035 68 K CA 0.024 56.399 56.287 0.147 0.000 1.188 68 K CB 0.035 32.492 32.500 -0.071 0.000 0.894 68 K HN 0.521 nan 8.250 nan 0.000 0.497 69 R N 0.442 121.083 120.500 0.235 0.000 2.338 69 R HA 0.515 4.855 4.340 0.000 0.000 0.317 69 R C -0.201 176.170 176.300 0.120 0.000 0.968 69 R CA -0.287 55.842 56.100 0.048 0.000 0.849 69 R CB 1.438 31.379 30.300 -0.599 0.000 1.128 69 R HN -0.027 nan 8.270 nan 0.000 0.448 70 I N 3.787 124.518 120.570 0.268 0.000 2.498 70 I HA 0.249 4.419 4.170 0.000 0.000 0.290 70 I C -1.116 175.152 176.117 0.252 0.000 1.032 70 I CA -1.213 60.147 61.300 0.101 0.000 1.073 70 I CB 2.060 39.959 38.000 -0.169 0.000 1.251 70 I HN 0.311 nan 8.210 nan 0.000 0.426 71 L N 8.312 129.632 121.223 0.161 0.000 2.264 71 L HA 0.499 4.839 4.340 0.000 0.000 0.289 71 L C -0.707 176.164 176.870 0.002 0.000 1.044 71 L CA -0.225 54.679 54.840 0.108 0.000 0.807 71 L CB 1.423 43.559 42.059 0.128 0.000 1.192 71 L HN 0.297 nan 8.230 nan 0.000 0.425 72 V N 6.307 126.204 119.914 -0.029 0.000 2.383 72 V HA 0.431 4.551 4.120 0.000 0.000 0.275 72 V C -0.249 175.821 176.094 -0.040 0.000 1.036 72 V CA -0.565 61.713 62.300 -0.037 0.000 0.889 72 V CB 1.460 33.266 31.823 -0.029 0.000 0.985 72 V HN 0.539 nan 8.190 nan 0.000 0.459 73 V N 4.477 124.379 119.914 -0.020 0.000 2.350 73 V HA 0.647 4.767 4.120 0.000 0.000 0.285 73 V C -0.704 175.405 176.094 0.025 0.000 1.014 73 V CA -0.257 62.037 62.300 -0.009 0.000 0.831 73 V CB 1.532 33.350 31.823 -0.007 0.000 1.000 73 V HN 0.948 nan 8.190 nan 0.000 0.433 74 D N 2.598 123.030 120.400 0.054 0.000 2.787 74 D HA 0.145 4.785 4.640 0.000 0.000 0.215 74 D C 0.353 176.744 176.300 0.152 0.000 1.246 74 D CA -0.309 53.744 54.000 0.089 0.000 0.798 74 D CB 2.299 43.153 40.800 0.091 0.000 1.649 74 D HN 0.597 nan 8.370 nan 0.000 0.507 75 D N 1.279 121.747 120.400 0.113 0.000 2.194 75 D HA -0.132 4.508 4.640 0.000 0.000 0.204 75 D C 0.214 176.540 176.300 0.044 0.000 0.964 75 D CA 0.171 54.233 54.000 0.104 0.000 0.846 75 D CB 0.199 41.033 40.800 0.058 0.000 0.962 75 D HN 0.289 nan 8.370 nan 0.000 0.490 76 D N 1.322 121.747 120.400 0.041 0.000 2.342 76 D HA -0.023 4.617 4.640 0.000 0.000 0.260 76 D C 1.130 177.440 176.300 0.016 0.000 1.278 76 D CA 0.060 54.062 54.000 0.004 0.000 0.910 76 D CB 1.259 42.065 40.800 0.010 0.000 1.079 76 D HN 0.179 nan 8.370 nan 0.000 0.496 77 Q N 2.677 122.433 119.800 -0.074 0.000 2.124 77 Q HA -0.159 4.181 4.340 0.000 0.000 0.202 77 Q C 1.844 177.856 176.000 0.020 0.000 0.977 77 Q CA 1.421 57.186 55.803 -0.063 0.000 0.850 77 Q CB 0.047 28.648 28.738 -0.229 0.000 0.901 77 Q HN 0.618 nan 8.270 nan 0.000 0.429 78 A N 0.815 123.630 122.820 -0.008 0.000 1.898 78 A HA -0.184 4.136 4.320 0.000 0.000 0.216 78 A C 2.033 179.621 177.584 0.007 0.000 1.181 78 A CA 1.431 53.466 52.037 -0.003 0.000 0.620 78 A CB -0.372 18.617 19.000 -0.019 0.000 0.819 78 A HN 0.291 nan 8.150 nan 0.000 0.442 79 M N 0.229 119.835 119.600 0.009 0.000 2.175 79 M HA 0.083 4.563 4.480 0.000 0.000 0.264 79 M C 2.120 178.450 176.300 0.050 0.000 1.063 79 M CA 1.437 56.743 55.300 0.011 0.000 1.119 79 M CB -0.782 31.822 32.600 0.007 0.000 1.377 79 M HN 0.362 nan 8.290 nan 0.000 0.415 80 A N -0.285 122.579 122.820 0.073 0.000 1.902 80 A HA 0.040 4.360 4.320 0.000 0.000 0.217 80 A C 2.360 179.982 177.584 0.064 0.000 1.181 80 A CA 2.056 54.143 52.037 0.084 0.000 0.623 80 A CB -1.392 17.686 19.000 0.129 0.000 0.818 80 A HN 0.610 nan 8.150 nan 0.000 0.443 81 A N -0.259 122.599 122.820 0.062 0.000 1.930 81 A HA 0.207 4.527 4.320 0.000 0.000 0.217 81 A C 2.477 180.081 177.584 0.033 0.000 1.175 81 A CA 1.924 53.987 52.037 0.043 0.000 0.627 81 A CB -0.918 18.105 19.000 0.038 0.000 0.815 81 A HN 1.014 nan 8.150 nan 0.000 0.443 82 A N 0.027 122.864 122.820 0.028 0.000 1.902 82 A HA -0.074 4.246 4.320 0.000 0.000 0.217 82 A C 2.097 179.710 177.584 0.047 0.000 1.181 82 A CA 1.512 53.563 52.037 0.022 0.000 0.623 82 A CB -0.594 18.403 19.000 -0.005 0.000 0.818 82 A HN 0.486 nan 8.150 nan 0.000 0.443 83 I N -0.547 120.066 120.570 0.071 0.000 2.226 83 I HA -0.267 3.903 4.170 0.000 0.000 0.245 83 I C 2.541 178.686 176.117 0.048 0.000 1.100 83 I CA 1.793 63.148 61.300 0.092 0.000 1.374 83 I CB -0.306 37.759 38.000 0.109 0.000 1.057 83 I HN 0.561 nan 8.210 nan 0.000 0.413 84 E N 1.370 121.593 120.200 0.037 0.000 2.058 84 E HA -0.308 4.043 4.350 0.000 0.000 0.194 84 E C 2.392 179.015 176.600 0.039 0.000 0.997 84 E CA 1.377 57.795 56.400 0.030 0.000 0.801 84 E CB -0.086 29.626 29.700 0.020 0.000 0.746 84 E HN 0.288 nan 8.360 nan 0.000 0.450 85 R N 0.123 120.644 120.500 0.035 0.000 2.096 85 R HA -0.168 4.172 4.340 0.000 0.000 0.240 85 R C 2.282 178.606 176.300 0.039 0.000 1.139 85 R CA 1.909 58.028 56.100 0.031 0.000 0.952 85 R CB -0.284 30.031 30.300 0.024 0.000 0.854 85 R HN 0.162 nan 8.270 nan 0.000 0.436 86 V N 1.300 121.243 119.914 0.048 0.000 2.407 86 V HA -0.236 3.885 4.120 0.000 0.000 0.248 86 V C 2.334 178.478 176.094 0.082 0.000 1.055 86 V CA 1.662 63.998 62.300 0.059 0.000 1.049 86 V CB -0.411 31.452 31.823 0.067 0.000 0.662 86 V HN 0.331 nan 8.190 nan 0.000 0.455 87 L N -0.715 120.558 121.223 0.083 0.000 2.109 87 L HA -0.101 4.239 4.340 0.000 0.000 0.207 87 L C 2.561 179.591 176.870 0.266 0.000 1.086 87 L CA 1.409 56.348 54.840 0.165 0.000 0.760 87 L CB -0.609 41.467 42.059 0.029 0.000 0.910 87 L HN 0.227 nan 8.230 nan 0.000 0.437 88 K N 0.093 120.576 120.400 0.139 0.000 2.057 88 K HA -0.146 4.174 4.320 0.000 0.000 0.207 88 K C 2.255 178.838 176.600 -0.028 0.000 1.049 88 K CA 1.213 57.549 56.287 0.082 0.000 0.931 88 K CB -0.116 32.413 32.500 0.048 0.000 0.714 88 K HN 0.220 nan 8.250 nan 0.000 0.440 89 R N 0.645 121.127 120.500 -0.030 0.000 2.152 89 R HA -0.127 4.213 4.340 0.000 0.000 0.232 89 R C 1.164 177.351 176.300 -0.188 0.000 1.117 89 R CA 1.251 57.282 56.100 -0.116 0.000 0.981 89 R CB -0.095 30.189 30.300 -0.027 0.000 0.870 89 R HN 0.169 nan 8.270 nan 0.000 0.451 90 D N -0.875 119.535 120.400 0.018 0.000 2.325 90 D HA -0.035 4.605 4.640 0.000 0.000 0.225 90 D C -0.506 175.841 176.300 0.078 0.000 1.096 90 D CA 0.116 54.214 54.000 0.163 0.000 0.844 90 D CB 0.083 41.143 40.800 0.434 0.000 0.925 90 D HN 0.225 nan 8.370 nan 0.000 0.513 91 H N -2.176 116.905 119.070 0.019 0.000 2.941 91 H HA -0.177 4.379 4.556 0.000 0.000 0.279 91 H C -0.918 174.288 175.328 -0.203 0.000 1.247 91 H CA 0.648 56.636 56.048 -0.101 0.000 1.129 91 H CB -2.107 27.557 29.762 -0.162 0.000 1.313 91 H HN 0.324 nan 8.280 nan 0.000 0.384 92 W N 1.576 122.938 121.300 0.102 0.000 2.496 92 W HA 0.402 5.062 4.660 0.000 0.000 0.327 92 W C 0.673 177.252 176.519 0.101 0.000 1.086 92 W CA -0.648 56.754 57.345 0.096 0.000 1.222 92 W CB 0.802 30.308 29.460 0.077 0.000 1.304 92 W HN 0.041 nan 8.180 nan 0.000 0.547 93 Q N 1.810 121.834 119.800 0.373 0.000 2.293 93 Q HA 0.347 4.687 4.340 0.000 0.000 0.263 93 Q C -0.572 175.696 176.000 0.447 0.000 1.002 93 Q CA -0.247 55.766 55.803 0.350 0.000 0.910 93 Q CB 1.118 30.073 28.738 0.361 0.000 1.185 93 Q HN 0.247 nan 8.270 nan 0.000 0.401 94 V N 2.789 122.854 119.914 0.252 0.000 2.628 94 V HA 0.399 4.519 4.120 0.000 0.000 0.306 94 V C -0.239 175.753 176.094 -0.169 0.000 1.045 94 V CA -0.744 61.629 62.300 0.122 0.000 0.905 94 V CB 2.021 33.888 31.823 0.074 0.000 0.997 94 V HN 0.739 nan 8.190 nan 0.000 0.436 95 E N 3.111 123.124 120.200 -0.312 0.000 2.288 95 E HA 0.649 4.999 4.350 0.000 0.000 0.268 95 E C -1.469 174.990 176.600 -0.234 0.000 0.885 95 E CA -0.750 55.377 56.400 -0.455 0.000 0.767 95 E CB 3.032 32.183 29.700 -0.916 0.000 1.220 95 E HN 0.517 nan 8.360 nan 0.000 0.427 96 I N 1.558 121.992 120.570 -0.227 0.000 2.433 96 I HA 0.523 4.693 4.170 0.000 0.000 0.292 96 I C -0.638 175.289 176.117 -0.315 0.000 1.001 96 I CA -0.699 60.467 61.300 -0.224 0.000 1.119 96 I CB 1.876 39.751 38.000 -0.209 0.000 1.289 96 I HN 0.447 nan 8.210 nan 0.000 0.438 97 A N 4.714 127.365 122.820 -0.281 0.000 2.319 97 A HA 0.501 4.821 4.320 0.000 0.000 0.310 97 A C -0.010 177.430 177.584 -0.239 0.000 1.152 97 A CA -0.565 51.312 52.037 -0.266 0.000 0.783 97 A CB 0.431 19.356 19.000 -0.125 0.000 1.184 97 A HN 0.805 nan 8.150 nan 0.000 0.474 98 H N 1.338 120.413 119.070 0.009 0.000 2.551 98 H HA 0.046 4.602 4.556 0.000 0.000 0.266 98 H C 0.168 175.511 175.328 0.026 0.000 0.964 98 H CA 1.213 57.270 56.048 0.015 0.000 1.180 98 H CB 0.167 29.937 29.762 0.014 0.000 1.408 98 H HN 0.861 nan 8.280 nan 0.000 0.563 99 N N -1.869 116.899 118.700 0.112 0.000 2.774 99 N HA 0.273 5.013 4.740 0.000 0.000 0.264 99 N C 1.237 176.796 175.510 0.082 0.000 1.415 99 N CA -0.291 52.820 53.050 0.102 0.000 0.815 99 N CB 0.567 39.126 38.487 0.121 0.000 1.514 99 N HN -0.155 nan 8.380 nan 0.000 0.523 100 G N -0.335 108.520 108.800 0.093 0.000 2.421 100 G HA2 -0.247 3.713 3.960 0.000 0.000 0.216 100 G HA3 -0.247 3.713 3.960 0.000 0.000 0.216 100 G C 0.855 175.816 174.900 0.103 0.000 1.171 100 G CA 0.511 45.662 45.100 0.084 0.000 0.775 100 G HN 0.509 nan 8.290 nan 0.000 0.543 101 F N 1.534 121.489 119.950 0.009 0.000 2.102 101 F HA -0.052 4.475 4.527 0.000 0.000 0.298 101 F C 2.406 178.208 175.800 0.003 0.000 1.105 101 F CA 1.744 59.748 58.000 0.007 0.000 1.239 101 F CB 0.027 39.032 39.000 0.008 0.000 0.991 101 F HN 0.052 nan 8.300 nan 0.000 0.474 102 D N 0.555 120.974 120.400 0.032 0.000 2.116 102 D HA -0.229 4.411 4.640 0.000 0.000 0.193 102 D C 2.354 178.580 176.300 -0.124 0.000 0.998 102 D CA 1.613 55.573 54.000 -0.066 0.000 0.836 102 D CB -0.615 40.182 40.800 -0.005 0.000 0.951 102 D HN 0.396 nan 8.370 nan 0.000 0.449 103 A N 0.637 123.412 122.820 -0.075 0.000 1.940 103 A HA -0.076 4.244 4.320 0.000 0.000 0.219 103 A C 2.362 179.894 177.584 -0.088 0.000 1.176 103 A CA 2.267 54.265 52.037 -0.065 0.000 0.631 103 A CB -0.982 18.001 19.000 -0.029 0.000 0.814 103 A HN 0.328 nan 8.150 nan 0.000 0.446 104 G N -0.350 108.369 108.800 -0.136 0.000 2.394 104 G HA2 -0.080 3.880 3.960 0.000 0.000 0.215 104 G HA3 -0.080 3.880 3.960 0.000 0.000 0.215 104 G C 1.411 176.185 174.900 -0.210 0.000 1.165 104 G CA 0.990 45.996 45.100 -0.157 0.000 0.784 104 G HN 0.343 nan 8.290 nan 0.000 0.535 105 I N 0.867 121.224 120.570 -0.355 0.000 2.286 105 I HA -0.039 4.131 4.170 0.000 0.000 0.245 105 I C 2.589 178.621 176.117 -0.141 0.000 1.104 105 I CA 1.158 62.276 61.300 -0.303 0.000 1.397 105 I CB -0.770 36.961 38.000 -0.448 0.000 1.072 105 I HN 0.186 nan 8.210 nan 0.000 0.417 106 K N 0.350 120.682 120.400 -0.113 0.000 2.147 106 K HA -0.165 4.155 4.320 0.000 0.000 0.205 106 K C 2.098 178.728 176.600 0.050 0.000 1.049 106 K CA 0.894 57.168 56.287 -0.021 0.000 0.936 106 K CB -0.228 32.246 32.500 -0.043 0.000 0.722 106 K HN 0.125 nan 8.250 nan 0.000 0.446 107 L N 0.944 122.170 121.223 0.005 0.000 2.079 107 L HA -0.241 4.099 4.340 0.000 0.000 0.210 107 L C 1.963 178.838 176.870 0.008 0.000 1.081 107 L CA 1.573 56.423 54.840 0.016 0.000 0.752 107 L CB -0.111 41.940 42.059 -0.014 0.000 0.896 107 L HN 0.075 nan 8.230 nan 0.000 0.433 108 S N -2.093 113.599 115.700 -0.013 0.000 2.388 108 S HA -0.087 4.383 4.470 0.000 0.000 0.223 108 S C 1.765 176.370 174.600 0.009 0.000 1.034 108 S CA 1.323 59.515 58.200 -0.013 0.000 0.963 108 S CB -0.322 62.858 63.200 -0.033 0.000 0.827 108 S HN 0.473 nan 8.310 nan 0.000 0.481 109 T N 1.995 116.565 114.554 0.027 0.000 2.735 109 T HA 0.085 4.435 4.350 0.000 0.000 0.256 109 T C 1.455 176.234 174.700 0.131 0.000 1.042 109 T CA 0.838 62.974 62.100 0.059 0.000 1.147 109 T CB -0.459 68.436 68.868 0.046 0.000 0.865 109 T HN 0.310 nan 8.240 nan 0.000 0.421 110 F N 1.861 121.794 119.950 -0.027 0.000 2.234 110 F HA 0.088 4.616 4.527 0.000 0.000 0.299 110 F C 0.792 176.589 175.800 -0.005 0.000 1.087 110 F CA 0.448 58.439 58.000 -0.014 0.000 1.340 110 F CB -0.544 38.445 39.000 -0.018 0.000 1.031 110 F HN 0.261 nan 8.300 nan 0.000 0.500 111 E N 0.740 120.913 120.200 -0.044 0.000 2.302 111 E HA -0.189 4.161 4.350 0.000 0.000 0.186 111 E C -2.345 174.108 176.600 -0.244 0.000 1.444 111 E CA 0.062 56.387 56.400 -0.125 0.000 0.671 111 E CB -1.618 28.017 29.700 -0.107 0.000 1.122 111 E HN 0.266 nan 8.360 nan 0.000 0.366 112 P HA 0.138 nan 4.420 nan 0.000 0.276 112 P C 0.323 177.561 177.300 -0.104 0.000 1.252 112 P CA 0.001 62.978 63.100 -0.205 0.000 0.802 112 P CB 1.205 32.895 31.700 -0.016 0.000 1.035 113 A N 1.884 124.663 122.820 -0.068 0.000 1.975 113 A HA 0.155 4.475 4.320 0.000 0.000 0.215 113 A C 1.111 178.668 177.584 -0.044 0.000 1.170 113 A CA 0.966 52.990 52.037 -0.021 0.000 0.656 113 A CB -0.528 18.509 19.000 0.061 0.000 0.821 113 A HN 0.540 nan 8.150 nan 0.000 0.449 114 I N -0.866 119.654 120.570 -0.082 0.000 2.608 114 I HA 0.434 4.604 4.170 0.000 0.000 0.295 114 I C -0.515 175.550 176.117 -0.088 0.000 1.049 114 I CA -0.327 60.902 61.300 -0.119 0.000 1.063 114 I CB 2.125 39.983 38.000 -0.236 0.000 1.248 114 I HN 0.206 nan 8.210 nan 0.000 0.424 115 M N 5.163 124.720 119.600 -0.072 0.000 2.243 115 M HA 0.428 4.908 4.480 0.000 0.000 0.324 115 M C -0.528 175.729 176.300 -0.072 0.000 1.031 115 M CA -0.403 54.866 55.300 -0.052 0.000 0.949 115 M CB 1.740 34.324 32.600 -0.027 0.000 1.615 115 M HN 0.736 nan 8.290 nan 0.000 0.430 116 T N 2.969 117.479 114.554 -0.075 0.000 2.799 116 T HA 0.610 4.960 4.350 0.000 0.000 0.286 116 T C -0.941 173.737 174.700 -0.037 0.000 0.973 116 T CA -0.761 61.293 62.100 -0.076 0.000 1.035 116 T CB 1.226 70.035 68.868 -0.099 0.000 0.932 116 T HN 0.653 nan 8.240 nan 0.000 0.469 117 L N 3.026 124.233 121.223 -0.026 0.000 2.415 117 L HA 0.486 4.826 4.340 0.000 0.000 0.268 117 L C -0.776 176.102 176.870 0.013 0.000 0.984 117 L CA -0.414 54.424 54.840 -0.003 0.000 0.853 117 L CB 1.683 43.739 42.059 -0.005 0.000 1.215 117 L HN 0.849 nan 8.230 nan 0.000 0.419 118 D N 3.384 123.802 120.400 0.030 0.000 2.371 118 D HA 0.130 4.770 4.640 0.000 0.000 0.256 118 D C 0.955 177.278 176.300 0.038 0.000 1.193 118 D CA 0.233 54.262 54.000 0.047 0.000 0.881 118 D CB 0.910 41.748 40.800 0.063 0.000 1.143 118 D HN 0.615 nan 8.370 nan 0.000 0.473 119 L N 2.494 123.739 121.223 0.037 0.000 2.599 119 L HA 0.042 4.382 4.340 0.000 0.000 0.230 119 L C 0.932 177.818 176.870 0.025 0.000 1.141 119 L CA 0.290 55.145 54.840 0.026 0.000 0.877 119 L CB 0.077 42.148 42.059 0.019 0.000 1.009 119 L HN 0.360 nan 8.230 nan 0.000 0.447 120 S N -0.171 115.549 115.700 0.033 0.000 2.601 120 S HA 0.314 4.784 4.470 0.000 0.000 0.244 120 S C 0.520 175.136 174.600 0.027 0.000 1.001 120 S CA -0.290 57.927 58.200 0.028 0.000 0.984 120 S CB 0.049 63.268 63.200 0.031 0.000 0.842 120 S HN 0.203 nan 8.310 nan 0.000 0.474 121 M N 3.394 123.012 119.600 0.029 0.000 2.184 121 M HA 0.176 4.656 4.480 0.000 0.000 0.351 121 M C -1.407 174.908 176.300 0.023 0.000 1.395 121 M CA -1.762 53.556 55.300 0.030 0.000 1.117 121 M CB 0.568 33.190 32.600 0.036 0.000 1.708 121 M HN -0.049 nan 8.290 nan 0.000 0.468 122 P HA -0.089 nan 4.420 nan 0.000 0.221 122 P C 0.439 177.749 177.300 0.017 0.000 1.150 122 P CA 1.294 64.403 63.100 0.015 0.000 0.800 122 P CB 0.197 31.903 31.700 0.011 0.000 0.787 123 K N -1.308 119.105 120.400 0.022 0.000 2.358 123 K HA 0.209 4.529 4.320 0.000 0.000 0.197 123 K C -0.014 176.604 176.600 0.029 0.000 1.025 123 K CA -0.154 56.147 56.287 0.024 0.000 1.104 123 K CB 0.264 32.780 32.500 0.026 0.000 0.855 123 K HN 0.012 nan 8.250 nan 0.000 0.531 124 L N 0.938 122.178 121.223 0.029 0.000 2.439 124 L HA 0.295 4.635 4.340 0.000 0.000 0.270 124 L C -1.697 175.187 176.870 0.023 0.000 0.972 124 L CA -0.623 54.236 54.840 0.030 0.000 0.836 124 L CB 1.709 43.790 42.059 0.036 0.000 1.255 124 L HN -0.127 nan 8.230 nan 0.000 0.404 125 D N 2.862 123.274 120.400 0.020 0.000 2.316 125 D HA 0.293 4.933 4.640 0.000 0.000 0.245 125 D C 1.034 177.343 176.300 0.014 0.000 1.171 125 D CA 0.462 54.471 54.000 0.015 0.000 0.856 125 D CB 2.051 42.858 40.800 0.012 0.000 1.090 125 D HN 0.763 nan 8.370 nan 0.000 0.476 126 G N 3.330 112.137 108.800 0.011 0.000 2.448 126 G HA2 -0.183 3.777 3.960 0.000 0.000 0.218 126 G HA3 -0.183 3.777 3.960 0.000 0.000 0.218 126 G C 1.442 176.345 174.900 0.005 0.000 1.135 126 G CA 0.189 45.295 45.100 0.009 0.000 0.784 126 G HN 0.474 nan 8.290 nan 0.000 0.543 127 L N 1.070 122.294 121.223 0.003 0.000 2.093 127 L HA 0.019 4.359 4.340 0.000 0.000 0.208 127 L C 2.241 179.113 176.870 0.003 0.000 1.085 127 L CA 1.415 56.256 54.840 0.000 0.000 0.755 127 L CB -0.382 41.675 42.059 -0.002 0.000 0.904 127 L HN 0.083 nan 8.230 nan 0.000 0.435 128 D N -1.118 119.286 120.400 0.006 0.000 2.144 128 D HA -0.125 4.515 4.640 0.000 0.000 0.200 128 D C 2.410 178.716 176.300 0.010 0.000 0.978 128 D CA 0.991 54.997 54.000 0.009 0.000 0.833 128 D CB -0.182 40.626 40.800 0.013 0.000 0.961 128 D HN 0.110 nan 8.370 nan 0.000 0.470 129 V N 1.208 121.128 119.914 0.010 0.000 2.261 129 V HA -0.232 3.888 4.120 0.000 0.000 0.246 129 V C 2.514 178.610 176.094 0.004 0.000 1.047 129 V CA 1.237 63.542 62.300 0.008 0.000 1.015 129 V CB -0.415 31.413 31.823 0.008 0.000 0.642 129 V HN 0.169 nan 8.190 nan 0.000 0.446 130 I N -0.607 119.964 120.570 0.002 0.000 2.208 130 I HA -0.266 3.904 4.170 0.000 0.000 0.245 130 I C 2.743 178.860 176.117 0.000 0.000 1.097 130 I CA 1.626 62.925 61.300 -0.001 0.000 1.363 130 I CB -0.491 37.508 38.000 -0.002 0.000 1.051 130 I HN 0.191 nan 8.210 nan 0.000 0.413 131 R N 0.320 120.821 120.500 0.002 0.000 2.105 131 R HA -0.128 4.212 4.340 0.000 0.000 0.239 131 R C 2.456 178.758 176.300 0.004 0.000 1.135 131 R CA 1.721 57.823 56.100 0.003 0.000 0.967 131 R CB -0.350 29.953 30.300 0.004 0.000 0.861 131 R HN 0.317 nan 8.270 nan 0.000 0.442 132 S N 1.043 116.746 115.700 0.005 0.000 2.423 132 S HA -0.050 4.420 4.470 0.000 0.000 0.231 132 S C 1.905 176.507 174.600 0.003 0.000 1.014 132 S CA 0.825 59.029 58.200 0.007 0.000 0.965 132 S CB -0.065 63.141 63.200 0.010 0.000 0.785 132 S HN 0.225 nan 8.310 nan 0.000 0.495 133 L N 0.858 122.081 121.223 -0.000 0.000 2.072 133 L HA 0.011 4.351 4.340 0.000 0.000 0.205 133 L C 2.722 179.591 176.870 -0.002 0.000 1.079 133 L CA 1.076 55.914 54.840 -0.003 0.000 0.752 133 L CB -0.372 41.684 42.059 -0.005 0.000 0.906 133 L HN 0.228 nan 8.230 nan 0.000 0.436 134 R N 0.145 120.645 120.500 -0.001 0.000 2.066 134 R HA -0.210 4.130 4.340 0.000 0.000 0.232 134 R C 2.322 178.623 176.300 0.001 0.000 1.131 134 R CA 1.521 57.620 56.100 -0.000 0.000 0.955 134 R CB -0.100 30.200 30.300 -0.000 0.000 0.851 134 R HN 0.216 nan 8.270 nan 0.000 0.432 135 Q N 0.478 120.279 119.800 0.002 0.000 2.096 135 Q HA -0.150 4.190 4.340 0.000 0.000 0.204 135 Q C 1.077 177.079 176.000 0.004 0.000 0.982 135 Q CA 2.471 58.276 55.803 0.004 0.000 0.850 135 Q CB 0.048 28.789 28.738 0.006 0.000 0.901 135 Q HN 0.479 nan 8.270 nan 0.000 0.422 136 N N -1.033 117.669 118.700 0.003 0.000 2.388 136 N HA 0.095 4.835 4.740 0.000 0.000 0.176 136 N C -0.873 174.638 175.510 0.001 0.000 1.062 136 N CA 0.099 53.151 53.050 0.003 0.000 0.895 136 N CB 0.487 38.977 38.487 0.004 0.000 1.018 136 N HN 0.002 nan 8.380 nan 0.000 0.456 137 K N 0.392 120.792 120.400 -0.000 0.000 3.619 137 K HA -0.125 4.195 4.320 0.000 0.000 0.275 137 K C -1.087 175.511 176.600 -0.003 0.000 0.993 137 K CA -0.091 56.195 56.287 -0.002 0.000 0.787 137 K CB -1.754 30.745 32.500 -0.001 0.000 1.431 137 K HN -0.033 nan 8.250 nan 0.000 0.451 138 V N 1.024 120.935 119.914 -0.005 0.000 2.529 138 V HA 0.014 4.134 4.120 0.000 0.000 0.292 138 V C 2.108 178.197 176.094 -0.008 0.000 1.028 138 V CA 0.761 63.057 62.300 -0.007 0.000 1.074 138 V CB 0.986 32.803 31.823 -0.010 0.000 0.958 138 V HN 0.711 nan 8.190 nan 0.000 0.481 139 A N 4.819 127.634 122.820 -0.008 0.000 1.909 139 A HA -0.220 4.100 4.320 0.000 0.000 0.221 139 A C 1.027 178.605 177.584 -0.011 0.000 1.223 139 A CA 2.198 54.230 52.037 -0.009 0.000 0.658 139 A CB -0.541 18.454 19.000 -0.009 0.000 0.831 139 A HN 0.828 nan 8.150 nan 0.000 0.462 140 N N -0.677 118.014 118.700 -0.014 0.000 2.314 140 N HA 0.494 5.234 4.740 0.000 0.000 0.304 140 N C -1.139 174.361 175.510 -0.017 0.000 1.073 140 N CA -0.264 52.777 53.050 -0.016 0.000 0.822 140 N CB 1.482 39.956 38.487 -0.022 0.000 1.280 140 N HN 0.368 nan 8.380 nan 0.000 0.489 141 Q N 1.976 121.767 119.800 -0.015 0.000 2.327 141 Q HA 0.392 4.732 4.340 0.000 0.000 0.270 141 Q C -2.302 173.687 176.000 -0.018 0.000 1.022 141 Q CA -1.668 54.126 55.803 -0.015 0.000 0.773 141 Q CB 2.072 30.803 28.738 -0.011 0.000 1.251 141 Q HN 0.475 nan 8.270 nan 0.000 0.457 142 P HA 0.065 nan 4.420 nan 0.000 0.272 142 P C -0.705 176.579 177.300 -0.026 0.000 1.223 142 P CA -0.151 62.933 63.100 -0.027 0.000 0.784 142 P CB 1.081 32.763 31.700 -0.030 0.000 0.923 143 K N 1.723 122.104 120.400 -0.031 0.000 2.350 143 K HA 0.333 4.653 4.320 0.000 0.000 0.279 143 K C 0.120 176.693 176.600 -0.045 0.000 1.027 143 K CA -0.238 56.030 56.287 -0.033 0.000 0.969 143 K CB 0.346 32.826 32.500 -0.033 0.000 0.954 143 K HN 0.423 nan 8.250 nan 0.000 0.474 144 I N 4.019 124.568 120.570 -0.035 0.000 2.330 144 I HA 0.134 4.304 4.170 0.000 0.000 0.289 144 I C -0.666 175.426 176.117 -0.041 0.000 1.001 144 I CA -0.997 60.281 61.300 -0.037 0.000 1.193 144 I CB 1.095 39.083 38.000 -0.021 0.000 1.345 144 I HN 0.311 nan 8.210 nan 0.000 0.461 145 L N 8.622 129.806 121.223 -0.065 0.000 2.259 145 L HA 0.426 4.766 4.340 0.000 0.000 0.288 145 L C -0.445 176.394 176.870 -0.053 0.000 1.051 145 L CA -0.177 54.617 54.840 -0.077 0.000 0.824 145 L CB 1.209 43.183 42.059 -0.141 0.000 1.206 145 L HN 0.328 nan 8.230 nan 0.000 0.429 146 V N 6.275 126.185 119.914 -0.006 0.000 2.530 146 V HA 0.251 4.371 4.120 0.000 0.000 0.282 146 V C -0.139 175.969 176.094 0.023 0.000 1.048 146 V CA -0.338 61.973 62.300 0.018 0.000 0.997 146 V CB 1.700 33.549 31.823 0.042 0.000 0.987 146 V HN 0.522 nan 8.190 nan 0.000 0.477 147 V N 5.626 125.551 119.914 0.018 0.000 2.318 147 V HA 0.348 4.468 4.120 0.000 0.000 0.271 147 V C 0.308 176.450 176.094 0.079 0.000 1.030 147 V CA -0.093 62.232 62.300 0.041 0.000 0.844 147 V CB 1.305 33.164 31.823 0.060 0.000 1.015 147 V HN 0.847 nan 8.190 nan 0.000 0.460 148 S N 3.771 119.534 115.700 0.105 0.000 2.525 148 S HA 0.794 5.264 4.470 0.000 0.000 0.290 148 S C 0.578 175.233 174.600 0.091 0.000 1.152 148 S CA 0.218 58.468 58.200 0.083 0.000 1.072 148 S CB 1.569 64.811 63.200 0.069 0.000 1.027 148 S HN 0.868 nan 8.310 nan 0.000 0.500 149 G N 2.554 111.389 108.800 0.059 0.000 3.441 149 G HA2 0.320 4.280 3.960 0.000 0.000 0.195 149 G HA3 0.320 4.280 3.960 0.000 0.000 0.195 149 G C 0.804 175.724 174.900 0.033 0.000 1.633 149 G CA -0.006 45.126 45.100 0.053 0.000 0.895 149 G HN 0.733 nan 8.290 nan 0.000 0.654 150 L N -0.746 120.490 121.223 0.021 0.000 2.056 150 L HA 0.271 4.611 4.340 0.000 0.000 0.207 150 L C 0.936 177.807 176.870 0.001 0.000 1.078 150 L CA 1.100 55.947 54.840 0.012 0.000 0.749 150 L CB -0.807 41.258 42.059 0.009 0.000 0.901 150 L HN 0.119 nan 8.230 nan 0.000 0.433 151 D N 0.734 121.132 120.400 -0.003 0.000 2.383 151 D HA 0.074 4.714 4.640 0.000 0.000 0.245 151 D C 0.862 177.144 176.300 -0.030 0.000 1.263 151 D CA 0.254 54.246 54.000 -0.014 0.000 0.936 151 D CB 0.754 41.548 40.800 -0.010 0.000 1.053 151 D HN 0.233 nan 8.370 nan 0.000 0.507 152 K N 2.020 122.398 120.400 -0.037 0.000 2.296 152 K HA 0.002 4.322 4.320 0.000 0.000 0.200 152 K C 1.708 178.267 176.600 -0.069 0.000 1.048 152 K CA 0.558 56.807 56.287 -0.064 0.000 0.966 152 K CB 0.295 32.761 32.500 -0.056 0.000 0.754 152 K HN 0.372 nan 8.250 nan 0.000 0.466 153 A N 1.560 124.352 122.820 -0.046 0.000 1.929 153 A HA -0.161 4.159 4.320 0.000 0.000 0.216 153 A C 1.978 179.536 177.584 -0.043 0.000 1.176 153 A CA 1.358 53.370 52.037 -0.041 0.000 0.628 153 A CB -0.202 18.782 19.000 -0.028 0.000 0.816 153 A HN 0.140 nan 8.150 nan 0.000 0.444 154 K N -0.445 119.932 120.400 -0.038 0.000 2.148 154 K HA 0.023 4.343 4.320 0.000 0.000 0.204 154 K C 1.885 178.454 176.600 -0.051 0.000 1.050 154 K CA 0.876 57.143 56.287 -0.034 0.000 0.942 154 K CB -0.239 32.248 32.500 -0.022 0.000 0.724 154 K HN 0.495 nan 8.250 nan 0.000 0.446 155 L N 0.713 121.889 121.223 -0.077 0.000 1.970 155 L HA -0.255 4.085 4.340 0.000 0.000 0.212 155 L C 2.630 179.418 176.870 -0.136 0.000 1.071 155 L CA 1.504 56.266 54.840 -0.129 0.000 0.751 155 L CB -0.321 41.610 42.059 -0.212 0.000 0.889 155 L HN 0.362 nan 8.230 nan 0.000 0.432 156 Q N -0.363 119.362 119.800 -0.125 0.000 2.084 156 Q HA -0.283 4.057 4.340 0.000 0.000 0.202 156 Q C 2.136 178.099 176.000 -0.062 0.000 0.978 156 Q CA 1.868 57.611 55.803 -0.101 0.000 0.844 156 Q CB -0.149 28.540 28.738 -0.082 0.000 0.898 156 Q HN 0.497 nan 8.270 nan 0.000 0.426 157 Q N -0.070 119.701 119.800 -0.049 0.000 2.084 157 Q HA -0.075 4.265 4.340 0.000 0.000 0.202 157 Q C 1.815 177.799 176.000 -0.027 0.000 0.978 157 Q CA 1.932 57.716 55.803 -0.032 0.000 0.844 157 Q CB -0.497 28.226 28.738 -0.025 0.000 0.898 157 Q HN 0.386 nan 8.270 nan 0.000 0.426 158 A N -0.818 121.983 122.820 -0.031 0.000 1.908 158 A HA -0.159 4.162 4.320 0.000 0.000 0.218 158 A C 2.248 179.822 177.584 -0.017 0.000 1.181 158 A CA 1.771 53.794 52.037 -0.022 0.000 0.627 158 A CB -0.839 18.148 19.000 -0.022 0.000 0.818 158 A HN 0.268 nan 8.150 nan 0.000 0.445 159 V N -0.366 119.532 119.914 -0.027 0.000 2.270 159 V HA -0.205 3.916 4.120 0.000 0.000 0.245 159 V C 2.732 178.821 176.094 -0.007 0.000 1.043 159 V CA 2.431 64.724 62.300 -0.012 0.000 1.014 159 V CB -1.351 30.460 31.823 -0.021 0.000 0.645 159 V HN 0.605 nan 8.190 nan 0.000 0.447 160 T N -0.674 113.871 114.554 -0.015 0.000 2.833 160 T HA -0.232 4.118 4.350 0.000 0.000 0.269 160 T C 1.817 176.513 174.700 -0.007 0.000 1.054 160 T CA 1.714 63.808 62.100 -0.010 0.000 1.135 160 T CB -0.178 68.682 68.868 -0.013 0.000 0.869 160 T HN 0.535 nan 8.240 nan 0.000 0.466 161 E N -0.200 119.995 120.200 -0.008 0.000 2.285 161 E HA 0.105 4.455 4.350 0.000 0.000 0.194 161 E C 1.769 178.367 176.600 -0.003 0.000 0.997 161 E CA 0.744 57.141 56.400 -0.006 0.000 0.845 161 E CB 0.124 29.820 29.700 -0.006 0.000 0.782 161 E HN 0.543 nan 8.360 nan 0.000 0.491 162 G N -0.439 108.359 108.800 -0.003 0.000 3.953 162 G HA2 0.049 4.010 3.960 0.000 0.000 0.175 162 G HA3 0.049 4.010 3.960 0.000 0.000 0.175 162 G C 0.020 174.920 174.900 0.000 0.000 0.875 162 G CA -0.127 44.973 45.100 -0.001 0.000 0.908 162 G HN 0.325 nan 8.290 nan 0.000 0.367 163 A N 0.859 123.680 122.820 0.002 0.000 2.540 163 A HA 0.446 4.766 4.320 0.000 0.000 0.239 163 A C 0.756 178.349 177.584 0.015 0.000 1.061 163 A CA 1.273 53.314 52.037 0.006 0.000 0.758 163 A CB 0.105 19.112 19.000 0.012 0.000 0.991 163 A HN 0.312 nan 8.150 nan 0.000 0.502 164 D N -0.150 120.255 120.400 0.009 0.000 2.327 164 D HA 0.146 4.786 4.640 0.000 0.000 0.205 164 D C 0.186 176.498 176.300 0.019 0.000 0.989 164 D CA 1.002 55.007 54.000 0.008 0.000 0.873 164 D CB 0.389 41.184 40.800 -0.008 0.000 0.955 164 D HN 0.611 nan 8.370 nan 0.000 0.515 165 D N -1.882 118.537 120.400 0.030 0.000 2.738 165 D HA 0.143 4.783 4.640 0.000 0.000 0.308 165 D C -1.714 174.648 176.300 0.104 0.000 1.311 165 D CA -0.747 53.279 54.000 0.043 0.000 0.799 165 D CB 1.042 41.806 40.800 -0.059 0.000 1.332 165 D HN -0.010 nan 8.370 nan 0.000 0.441 166 Y N -0.826 119.432 120.300 -0.070 0.000 2.588 166 Y HA 0.755 5.306 4.550 0.000 0.000 0.343 166 Y C -1.829 174.006 175.900 -0.108 0.000 1.065 166 Y CA -1.069 56.984 58.100 -0.079 0.000 1.038 166 Y CB 1.362 39.793 38.460 -0.048 0.000 1.297 166 Y HN 0.307 nan 8.280 nan 0.000 0.467 167 L N 2.645 123.839 121.223 -0.048 0.000 2.365 167 L HA 0.512 4.852 4.340 0.000 0.000 0.273 167 L C -0.949 175.974 176.870 0.088 0.000 1.000 167 L CA -0.809 53.936 54.840 -0.158 0.000 0.819 167 L CB 2.374 44.165 42.059 -0.447 0.000 1.284 167 L HN 0.824 nan 8.230 nan 0.000 0.418 168 E N 2.829 123.112 120.200 0.138 0.000 2.191 168 E HA 0.310 4.660 4.350 0.000 0.000 0.278 168 E C -1.048 175.713 176.600 0.267 0.000 0.972 168 E CA -0.719 55.808 56.400 0.210 0.000 0.804 168 E CB 2.018 31.843 29.700 0.208 0.000 1.110 168 E HN 0.323 nan 8.360 nan 0.000 0.394 169 K N 3.527 124.067 120.400 0.233 0.000 2.249 169 K HA 0.278 4.598 4.320 0.000 0.000 0.280 169 K C -2.031 174.627 176.600 0.097 0.000 1.033 169 K CA -1.491 54.913 56.287 0.195 0.000 0.946 169 K CB 0.560 33.141 32.500 0.134 0.000 1.005 169 K HN 0.347 nan 8.250 nan 0.000 0.469 170 P HA 0.305 nan 4.420 nan 0.000 0.284 170 P C -1.164 176.161 177.300 0.041 0.000 1.258 170 P CA -0.546 62.530 63.100 -0.040 0.000 0.824 170 P CB 0.556 32.196 31.700 -0.099 0.000 1.038 171 F N -0.761 119.188 119.950 -0.001 0.000 2.593 171 F HA 0.629 5.156 4.527 0.000 0.000 0.320 171 F C -0.105 175.690 175.800 -0.009 0.000 1.060 171 F CA -1.292 56.703 58.000 -0.008 0.000 0.940 171 F CB 0.767 39.756 39.000 -0.018 0.000 1.268 171 F HN 0.210 nan 8.300 nan 0.000 0.475 172 D N -0.153 120.362 120.400 0.193 0.000 2.506 172 D HA 0.236 4.876 4.640 0.000 0.000 0.272 172 D C 0.333 176.766 176.300 0.221 0.000 1.214 172 D CA -0.529 53.542 54.000 0.118 0.000 1.067 172 D CB 0.237 41.076 40.800 0.065 0.000 1.117 172 D HN 0.444 nan 8.370 nan 0.000 0.578 173 N N 0.024 118.801 118.700 0.129 0.000 2.084 173 N HA -0.140 4.600 4.740 0.000 0.000 0.190 173 N C 1.008 176.573 175.510 0.092 0.000 1.030 173 N CA 1.177 54.299 53.050 0.119 0.000 0.849 173 N CB -0.407 38.126 38.487 0.077 0.000 1.012 173 N HN 0.487 nan 8.380 nan 0.000 0.423 174 D N 1.180 121.626 120.400 0.077 0.000 2.117 174 D HA -0.092 4.548 4.640 0.000 0.000 0.197 174 D C 1.849 178.168 176.300 0.031 0.000 0.987 174 D CA 1.183 55.218 54.000 0.058 0.000 0.829 174 D CB -0.295 40.538 40.800 0.055 0.000 0.961 174 D HN 0.234 nan 8.370 nan 0.000 0.460 175 A N 1.157 124.005 122.820 0.046 0.000 1.908 175 A HA -0.169 4.151 4.320 0.000 0.000 0.218 175 A C 2.199 179.717 177.584 -0.109 0.000 1.181 175 A CA 1.160 53.195 52.037 -0.002 0.000 0.627 175 A CB -0.752 18.290 19.000 0.071 0.000 0.818 175 A HN 0.229 nan 8.150 nan 0.000 0.445 176 L N -0.250 120.916 121.223 -0.095 0.000 2.017 176 L HA -0.104 4.236 4.340 0.000 0.000 0.208 176 L C 2.304 179.046 176.870 -0.213 0.000 1.073 176 L CA 1.757 56.455 54.840 -0.236 0.000 0.745 176 L CB -0.593 41.401 42.059 -0.110 0.000 0.894 176 L HN 0.404 nan 8.230 nan 0.000 0.432 177 L N -0.673 120.466 121.223 -0.140 0.000 2.046 177 L HA -0.210 4.130 4.340 0.000 0.000 0.208 177 L C 2.322 179.016 176.870 -0.294 0.000 1.077 177 L CA 1.311 56.007 54.840 -0.240 0.000 0.747 177 L CB -0.853 41.176 42.059 -0.049 0.000 0.896 177 L HN 0.301 nan 8.230 nan 0.000 0.432 178 D N -0.178 120.169 120.400 -0.087 0.000 2.104 178 D HA -0.171 4.469 4.640 0.000 0.000 0.194 178 D C 2.361 178.615 176.300 -0.077 0.000 0.994 178 D CA 1.066 55.056 54.000 -0.017 0.000 0.830 178 D CB -0.168 40.623 40.800 -0.015 0.000 0.959 178 D HN 0.127 nan 8.370 nan 0.000 0.452 179 R N 0.363 120.769 120.500 -0.156 0.000 2.081 179 R HA -0.045 4.296 4.340 0.000 0.000 0.235 179 R C 2.337 178.534 176.300 -0.170 0.000 1.131 179 R CA 0.313 56.307 56.100 -0.177 0.000 0.960 179 R CB -0.777 29.376 30.300 -0.245 0.000 0.856 179 R HN 0.292 nan 8.270 nan 0.000 0.436 180 I N 0.390 120.812 120.570 -0.246 0.000 2.179 180 I HA -0.251 3.919 4.170 0.000 0.000 0.242 180 I C 2.116 178.174 176.117 -0.100 0.000 1.088 180 I CA 1.592 62.727 61.300 -0.276 0.000 1.357 180 I CB -1.222 36.517 38.000 -0.435 0.000 1.051 180 I HN 0.278 nan 8.210 nan 0.000 0.409 181 H N 0.276 119.376 119.070 0.049 0.000 2.353 181 H HA -0.158 4.398 4.556 0.000 0.000 0.300 181 H C 1.839 177.199 175.328 0.053 0.000 1.090 181 H CA 1.310 57.418 56.048 0.101 0.000 1.327 181 H CB 0.006 29.823 29.762 0.093 0.000 1.383 181 H HN 0.284 nan 8.280 nan 0.000 0.508 182 D N 0.389 120.861 120.400 0.120 0.000 2.149 182 D HA -0.122 4.518 4.640 0.000 0.000 0.198 182 D C 1.907 178.228 176.300 0.035 0.000 0.990 182 D CA 0.555 54.588 54.000 0.055 0.000 0.839 182 D CB -0.180 40.624 40.800 0.007 0.000 0.948 182 D HN 0.152 nan 8.370 nan 0.000 0.460 183 L N 0.075 121.306 121.223 0.012 0.000 2.141 183 L HA -0.005 4.335 4.340 0.000 0.000 0.209 183 L C 0.986 177.879 176.870 0.039 0.000 1.094 183 L CA 0.801 55.639 54.840 -0.002 0.000 0.763 183 L CB -0.170 41.856 42.059 -0.055 0.000 0.908 183 L HN -0.058 nan 8.230 nan 0.000 0.437 184 V N 0.000 119.973 119.914 0.098 0.000 2.409 184 V HA 0.000 4.120 4.120 0.000 0.000 0.244 184 V CA 0.000 62.385 62.300 0.141 0.000 1.235 184 V CB 0.000 31.987 31.823 0.273 0.000 1.184 184 V HN 0.000 nan 8.190 nan 0.000 0.556