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 2wnv_1_F DATA FIRST_RESID 89 DATA SEQUENCE KFQSVFTVTR QTHQPPAPNS LIRFNAVLTN PQGDYDTSTG KFTCKVPGLY DATA SEQUENCE YFVYHASHTA NLcVLLYRSG VKVVTFcGHT SKTNQVNSGG VLLRLQVGEE DATA SEQUENCE VWLAVNDYYD MVGIQGSDSV FSGFLLFPD 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 89 K HA 0.000 nan 4.320 nan 0.000 0.191 89 K C 0.000 176.521 176.600 -0.131 0.000 0.988 89 K CA 0.000 56.273 56.287 -0.023 0.000 0.838 89 K CB 0.000 32.433 32.500 -0.111 0.000 1.064 90 F N 2.044 122.026 119.950 0.053 0.000 2.727 90 F HA 0.306 4.833 4.527 -0.001 0.000 0.302 90 F C 1.153 176.987 175.800 0.056 0.000 1.097 90 F CA 0.254 58.286 58.000 0.054 0.000 1.330 90 F CB 0.908 39.931 39.000 0.040 0.000 1.084 90 F HN 0.187 nan 8.300 nan 0.000 0.578 91 Q N -0.413 119.501 119.800 0.190 0.000 2.486 91 Q HA 0.534 4.873 4.340 -0.002 0.000 0.274 91 Q C -0.667 175.426 176.000 0.154 0.000 1.076 91 Q CA -0.635 55.249 55.803 0.136 0.000 0.872 91 Q CB 1.966 30.765 28.738 0.102 0.000 1.383 91 Q HN -0.062 nan 8.270 nan 0.000 0.478 92 S N 0.035 115.835 115.700 0.166 0.000 2.649 92 S HA 0.592 5.061 4.470 -0.002 0.000 0.274 92 S C -1.658 173.115 174.600 0.287 0.000 1.176 92 S CA -0.418 57.961 58.200 0.299 0.000 0.988 92 S CB 0.770 64.290 63.200 0.533 0.000 1.071 92 S HN 0.296 nan 8.310 nan 0.000 0.478 93 V N 5.549 125.640 119.914 0.294 0.000 3.012 93 V HA 0.827 4.946 4.120 -0.002 0.000 0.307 93 V C -1.246 175.041 176.094 0.322 0.000 1.166 93 V CA -0.768 61.667 62.300 0.226 0.000 0.974 93 V CB 1.878 33.754 31.823 0.089 0.000 1.040 93 V HN 0.904 nan 8.190 nan 0.000 0.428 94 F N 0.463 120.478 119.950 0.108 0.000 2.665 94 F HA 0.847 5.371 4.527 -0.004 0.000 0.308 94 F C -0.868 174.909 175.800 -0.038 0.000 1.112 94 F CA -0.575 57.451 58.000 0.043 0.000 0.972 94 F CB 1.953 40.995 39.000 0.071 0.000 1.295 94 F HN 0.299 nan 8.300 nan 0.000 0.440 95 T N 3.246 117.856 114.554 0.093 0.000 2.881 95 T HA 0.640 4.989 4.350 -0.002 0.000 0.291 95 T C -0.834 173.932 174.700 0.109 0.000 0.990 95 T CA -0.613 61.498 62.100 0.017 0.000 0.976 95 T CB 1.437 70.304 68.868 -0.001 0.000 0.970 95 T HN 0.953 nan 8.240 nan 0.000 0.438 96 V N 1.083 121.033 119.914 0.060 0.000 2.960 96 V HA 1.029 5.148 4.120 -0.002 0.000 0.315 96 V C -0.063 176.123 176.094 0.153 0.000 1.087 96 V CA -0.903 61.420 62.300 0.037 0.000 0.982 96 V CB 1.802 33.492 31.823 -0.222 0.000 1.039 96 V HN 0.945 nan 8.190 nan 0.000 0.437 97 T N 0.002 114.743 114.554 0.311 0.000 2.901 97 T HA 0.648 4.997 4.350 -0.002 0.000 0.293 97 T C -0.619 174.351 174.700 0.450 0.000 1.084 97 T CA -0.840 61.520 62.100 0.434 0.000 1.008 97 T CB 2.140 71.156 68.868 0.246 0.000 1.170 97 T HN 1.019 nan 8.240 nan 0.000 0.509 98 R N 1.474 122.152 120.500 0.297 0.000 2.287 98 R HA 0.318 4.657 4.340 -0.002 0.000 0.316 98 R C -0.392 175.948 176.300 0.066 0.000 1.050 98 R CA -0.408 55.710 56.100 0.030 0.000 0.983 98 R CB 0.553 30.678 30.300 -0.291 0.000 1.140 98 R HN 0.764 nan 8.270 nan 0.000 0.528 99 Q N 3.436 123.284 119.800 0.081 0.000 2.503 99 Q HA 0.193 4.532 4.340 -0.002 0.000 0.227 99 Q C -1.354 174.684 176.000 0.064 0.000 1.109 99 Q CA -0.024 55.826 55.803 0.079 0.000 0.922 99 Q CB 1.152 29.940 28.738 0.084 0.000 1.249 99 Q HN 0.572 nan 8.270 nan 0.000 0.530 100 T N 0.777 115.371 114.554 0.067 0.000 2.907 100 T HA 0.067 4.416 4.350 -0.002 0.000 0.344 100 T C -0.810 173.961 174.700 0.119 0.000 1.675 100 T CA -0.532 61.614 62.100 0.076 0.000 1.076 100 T CB 1.057 69.950 68.868 0.041 0.000 1.483 100 T HN 0.681 nan 8.240 nan 0.000 0.487 101 H N 2.041 121.123 119.070 0.021 0.000 2.553 101 H HA 0.471 5.029 4.556 0.004 0.000 0.265 101 H C 0.556 175.900 175.328 0.027 0.000 0.964 101 H CA 0.645 56.708 56.048 0.024 0.000 1.156 101 H CB 0.500 30.275 29.762 0.022 0.000 1.411 101 H HN 0.443 nan 8.280 nan 0.000 0.558 102 Q N 2.481 122.262 119.800 -0.031 0.000 2.257 102 Q HA 0.260 4.599 4.340 -0.002 0.000 0.255 102 Q C -2.290 173.690 176.000 -0.034 0.000 0.920 102 Q CA -2.324 53.438 55.803 -0.069 0.000 0.927 102 Q CB 1.728 30.453 28.738 -0.022 0.000 1.229 102 Q HN 0.343 nan 8.270 nan 0.000 0.433 103 P HA 0.199 nan 4.420 nan 0.000 0.274 103 P C -2.565 174.765 177.300 0.049 0.000 1.256 103 P CA -1.355 61.779 63.100 0.056 0.000 0.795 103 P CB -0.212 31.591 31.700 0.172 0.000 1.038 104 P HA 0.129 nan 4.420 nan 0.000 0.270 104 P C -0.335 176.926 177.300 -0.066 0.000 1.223 104 P CA -0.080 63.015 63.100 -0.008 0.000 0.785 104 P CB 0.024 31.724 31.700 -0.001 0.000 0.923 105 A N 3.047 125.789 122.820 -0.131 0.000 2.483 105 A HA 0.340 4.659 4.320 -0.002 0.000 0.238 105 A C -2.081 175.337 177.584 -0.276 0.000 1.070 105 A CA -0.944 50.951 52.037 -0.237 0.000 0.770 105 A CB -1.418 17.484 19.000 -0.163 0.000 1.008 105 A HN 0.407 nan 8.150 nan 0.000 0.497 106 P HA 0.032 nan 4.420 nan 0.000 0.266 106 P C -0.283 176.947 177.300 -0.116 0.000 1.195 106 P CA 0.211 63.141 63.100 -0.283 0.000 0.768 106 P CB 0.181 31.694 31.700 -0.311 0.000 0.838 107 N N -0.852 117.828 118.700 -0.032 0.000 2.725 107 N HA -0.141 4.598 4.740 -0.002 0.000 0.251 107 N C -0.458 175.031 175.510 -0.034 0.000 1.031 107 N CA 1.284 54.323 53.050 -0.019 0.000 0.720 107 N CB -1.507 36.961 38.487 -0.031 0.000 0.930 107 N HN 0.615 nan 8.380 nan 0.000 0.543 108 S N -1.446 114.238 115.700 -0.026 0.000 2.627 108 S HA 0.640 5.109 4.470 -0.002 0.000 0.283 108 S C -0.094 174.500 174.600 -0.010 0.000 1.127 108 S CA -1.118 57.055 58.200 -0.045 0.000 0.863 108 S CB 2.733 65.889 63.200 -0.073 0.000 1.121 108 S HN 0.286 nan 8.310 nan 0.000 0.479 109 L N 1.838 123.037 121.223 -0.040 0.000 2.490 109 L HA 0.433 4.772 4.340 -0.002 0.000 0.274 109 L C -0.758 176.123 176.870 0.018 0.000 1.201 109 L CA -0.470 54.374 54.840 0.006 0.000 0.869 109 L CB 0.012 41.968 42.059 -0.172 0.000 1.123 109 L HN 0.658 nan 8.230 nan 0.000 0.484 110 I N 6.017 126.634 120.570 0.079 0.000 2.337 110 I HA 0.230 4.399 4.170 -0.002 0.000 0.291 110 I C 0.349 176.506 176.117 0.067 0.000 1.046 110 I CA -0.141 61.160 61.300 0.001 0.000 1.324 110 I CB 0.416 38.388 38.000 -0.047 0.000 1.409 110 I HN 0.581 nan 8.210 nan 0.000 0.494 111 R N 5.678 126.168 120.500 -0.017 0.000 2.265 111 R HA 0.379 4.718 4.340 -0.002 0.000 0.314 111 R C -1.200 175.093 176.300 -0.011 0.000 1.053 111 R CA -0.465 55.694 56.100 0.099 0.000 0.931 111 R CB 0.828 31.158 30.300 0.051 0.000 1.024 111 R HN 0.362 nan 8.270 nan 0.000 0.457 112 F N 3.805 123.929 119.950 0.290 0.000 2.334 112 F HA 0.143 4.697 4.527 0.044 0.000 0.367 112 F C 1.429 177.365 175.800 0.226 0.000 1.115 112 F CA -0.679 57.446 58.000 0.209 0.000 1.116 112 F CB 0.856 39.922 39.000 0.111 0.000 1.230 112 F HN 0.530 nan 8.300 nan 0.000 0.484 113 N N 1.711 120.558 118.700 0.245 0.000 2.424 113 N HA 0.124 4.863 4.740 -0.002 0.000 0.178 113 N C 0.183 175.801 175.510 0.179 0.000 1.060 113 N CA 0.242 53.405 53.050 0.189 0.000 0.901 113 N CB 0.330 38.882 38.487 0.108 0.000 0.979 113 N HN 0.410 nan 8.380 nan 0.000 0.451 114 A N 0.524 123.459 122.820 0.191 0.000 2.356 114 A HA 0.674 4.993 4.320 -0.002 0.000 0.323 114 A C -0.856 176.825 177.584 0.162 0.000 1.119 114 A CA -0.621 51.509 52.037 0.155 0.000 0.790 114 A CB 1.993 21.071 19.000 0.130 0.000 1.273 114 A HN -0.028 nan 8.150 nan 0.000 0.452 115 V N 3.087 123.081 119.914 0.134 0.000 2.417 115 V HA 0.263 4.382 4.120 -0.002 0.000 0.291 115 V C 0.766 176.923 176.094 0.105 0.000 1.024 115 V CA -0.241 62.135 62.300 0.127 0.000 0.861 115 V CB 1.327 33.226 31.823 0.127 0.000 0.985 115 V HN 0.919 nan 8.190 nan 0.000 0.436 116 L N 2.555 123.839 121.223 0.101 0.000 2.145 116 L HA 0.233 4.572 4.340 -0.002 0.000 0.201 116 L C 0.992 177.908 176.870 0.075 0.000 1.075 116 L CA 1.084 55.972 54.840 0.079 0.000 0.773 116 L CB 0.257 42.358 42.059 0.069 0.000 0.936 116 L HN 0.707 nan 8.230 nan 0.000 0.451 117 T N -1.089 113.521 114.554 0.093 0.000 2.982 117 T HA 0.370 4.719 4.350 -0.002 0.000 0.321 117 T C -1.341 173.453 174.700 0.156 0.000 1.229 117 T CA -0.467 61.692 62.100 0.099 0.000 1.044 117 T CB 1.289 70.197 68.868 0.067 0.000 1.184 117 T HN 0.085 nan 8.240 nan 0.000 0.477 118 N N 3.634 122.428 118.700 0.156 0.000 2.728 118 N HA 0.276 5.015 4.740 -0.002 0.000 0.221 118 N C -2.087 173.514 175.510 0.152 0.000 1.412 118 N CA -0.946 52.225 53.050 0.203 0.000 1.003 118 N CB 0.964 39.567 38.487 0.195 0.000 1.525 118 N HN 0.341 nan 8.380 nan 0.000 0.552 119 P HA -0.093 nan 4.420 nan 0.000 0.220 119 P C 0.528 177.883 177.300 0.092 0.000 1.148 119 P CA 1.219 64.378 63.100 0.098 0.000 0.803 119 P CB 0.510 32.262 31.700 0.087 0.000 0.782 120 Q N -1.251 118.618 119.800 0.114 0.000 2.356 120 Q HA 0.324 4.663 4.340 -0.002 0.000 0.205 120 Q C 1.399 177.436 176.000 0.061 0.000 0.901 120 Q CA 0.713 56.569 55.803 0.087 0.000 0.938 120 Q CB -0.512 28.294 28.738 0.112 0.000 1.081 120 Q HN 0.247 nan 8.270 nan 0.000 0.517 121 G N 0.851 109.697 108.800 0.077 0.000 2.179 121 G HA2 -0.318 3.641 3.960 -0.002 0.000 0.257 121 G HA3 -0.318 3.641 3.960 -0.002 0.000 0.257 121 G C 0.298 175.198 174.900 -0.001 0.000 1.010 121 G CA 0.554 45.680 45.100 0.044 0.000 0.736 121 G HN 0.306 nan 8.290 nan 0.000 0.513 122 D N -1.387 119.034 120.400 0.036 0.000 2.178 122 D HA 0.000 4.639 4.640 -0.002 0.000 0.202 122 D C 1.000 177.197 176.300 -0.172 0.000 0.974 122 D CA 0.759 54.704 54.000 -0.091 0.000 0.841 122 D CB 0.031 40.879 40.800 0.080 0.000 0.953 122 D HN 0.599 nan 8.370 nan 0.000 0.478 123 Y N 1.279 121.440 120.300 -0.231 0.000 2.327 123 Y HA 0.206 4.750 4.550 -0.010 0.000 0.336 123 Y C -0.306 175.509 175.900 -0.142 0.000 1.035 123 Y CA -0.755 57.151 58.100 -0.324 0.000 1.165 123 Y CB 0.834 38.870 38.460 -0.707 0.000 1.181 123 Y HN -0.300 nan 8.280 nan 0.000 0.494 124 D N 4.035 124.123 120.400 -0.519 0.000 2.427 124 D HA 0.074 4.713 4.640 -0.002 0.000 0.226 124 D C 0.877 177.018 176.300 -0.266 0.000 1.076 124 D CA -0.094 53.736 54.000 -0.283 0.000 0.849 124 D CB 1.330 41.972 40.800 -0.264 0.000 1.052 124 D HN 0.788 nan 8.370 nan 0.000 0.515 125 T N -0.083 114.493 114.554 0.036 0.000 3.007 125 T HA -0.145 4.204 4.350 -0.002 0.000 0.270 125 T C 1.705 176.444 174.700 0.065 0.000 1.107 125 T CA 1.209 63.414 62.100 0.175 0.000 1.118 125 T CB -0.094 68.909 68.868 0.225 0.000 0.889 125 T HN 0.268 nan 8.240 nan 0.000 0.506 126 S N 1.786 117.478 115.700 -0.012 0.000 2.425 126 S HA -0.073 4.396 4.470 -0.002 0.000 0.225 126 S C 2.177 176.735 174.600 -0.070 0.000 1.024 126 S CA 0.988 59.170 58.200 -0.031 0.000 0.951 126 S CB -0.892 62.285 63.200 -0.039 0.000 0.796 126 S HN 0.750 nan 8.310 nan 0.000 0.498 127 T N -3.373 111.105 114.554 -0.125 0.000 3.015 127 T HA 0.487 4.836 4.350 -0.002 0.000 0.250 127 T C 1.652 176.241 174.700 -0.185 0.000 1.057 127 T CA 0.737 62.735 62.100 -0.170 0.000 1.066 127 T CB -0.251 68.490 68.868 -0.212 0.000 0.959 127 T HN 1.247 nan 8.240 nan 0.000 0.488 128 G N 1.553 110.238 108.800 -0.192 0.000 2.143 128 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.248 128 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.248 128 G C -0.164 174.598 174.900 -0.229 0.000 0.991 128 G CA 0.261 45.307 45.100 -0.089 0.000 0.689 128 G HN 0.693 nan 8.290 nan 0.000 0.522 129 K N -0.656 119.467 120.400 -0.462 0.000 2.259 129 K HA 0.608 4.927 4.320 -0.002 0.000 0.252 129 K C -0.625 175.754 176.600 -0.369 0.000 0.936 129 K CA -1.049 55.099 56.287 -0.232 0.000 0.810 129 K CB 1.862 34.269 32.500 -0.155 0.000 1.143 129 K HN 0.125 nan 8.250 nan 0.000 0.427 130 F N 1.460 121.324 119.950 -0.143 0.000 2.396 130 F HA 0.255 4.779 4.527 -0.005 0.000 0.343 130 F C -0.500 175.282 175.800 -0.030 0.000 1.104 130 F CA 0.256 58.200 58.000 -0.093 0.000 1.161 130 F CB 1.108 40.166 39.000 0.096 0.000 1.146 130 F HN 0.294 nan 8.300 nan 0.000 0.522 131 T N 6.134 120.199 114.554 -0.815 0.000 2.841 131 T HA 0.176 4.525 4.350 -0.002 0.000 0.285 131 T C -1.067 173.070 174.700 -0.939 0.000 0.991 131 T CA -0.511 61.222 62.100 -0.611 0.000 0.966 131 T CB 0.842 69.522 68.868 -0.313 0.000 0.962 131 T HN 0.860 nan 8.240 nan 0.000 0.438 132 C N 4.711 123.679 119.300 -0.554 0.000 2.651 132 C HA 0.243 4.702 4.460 -0.002 0.000 0.410 132 C C 1.566 176.479 174.990 -0.129 0.000 1.372 132 C CA 0.132 58.990 59.018 -0.266 0.000 1.707 132 C CB -1.088 26.695 27.740 0.072 0.000 2.501 132 C HN 0.967 nan 8.230 nan 0.000 0.598 133 K N 3.338 123.701 120.400 -0.062 0.000 2.190 133 K HA 0.147 4.466 4.320 -0.002 0.000 0.202 133 K C 0.042 176.681 176.600 0.066 0.000 1.045 133 K CA 0.718 56.998 56.287 -0.012 0.000 0.976 133 K CB 0.200 32.681 32.500 -0.032 0.000 0.849 133 K HN 0.552 nan 8.250 nan 0.000 0.468 134 V N 5.220 125.238 119.914 0.174 0.000 2.333 134 V HA 0.196 4.315 4.120 -0.002 0.000 0.274 134 V C -2.373 173.909 176.094 0.313 0.000 1.028 134 V CA -2.078 60.341 62.300 0.199 0.000 0.851 134 V CB 1.045 32.979 31.823 0.185 0.000 1.000 134 V HN 0.127 nan 8.190 nan 0.000 0.456 135 P HA 0.539 nan 4.420 nan 0.000 0.275 135 P C 0.200 177.665 177.300 0.275 0.000 1.228 135 P CA 0.525 63.787 63.100 0.271 0.000 0.786 135 P CB 1.638 33.444 31.700 0.178 0.000 0.927 136 G N 0.988 109.984 108.800 0.327 0.000 2.352 136 G HA2 0.191 4.150 3.960 -0.002 0.000 0.283 136 G HA3 0.191 4.150 3.960 -0.002 0.000 0.283 136 G C -2.034 173.025 174.900 0.266 0.000 1.308 136 G CA -0.815 44.422 45.100 0.229 0.000 0.892 136 G HN 0.640 nan 8.290 nan 0.000 0.504 137 L N 0.492 121.804 121.223 0.149 0.000 2.290 137 L HA 0.784 5.123 4.340 -0.002 0.000 0.284 137 L C -1.042 175.765 176.870 -0.105 0.000 1.078 137 L CA -0.593 54.336 54.840 0.148 0.000 0.815 137 L CB 0.360 42.569 42.059 0.251 0.000 1.162 137 L HN 0.518 nan 8.230 nan 0.000 0.435 138 Y N 4.066 124.329 120.300 -0.062 0.000 2.468 138 Y HA 0.391 4.940 4.550 -0.001 0.000 0.342 138 Y C -0.844 174.824 175.900 -0.387 0.000 1.021 138 Y CA -0.241 57.660 58.100 -0.332 0.000 1.079 138 Y CB 1.544 39.682 38.460 -0.536 0.000 1.226 138 Y HN 0.476 nan 8.280 nan 0.000 0.460 139 Y N 3.193 123.071 120.300 -0.704 0.000 2.330 139 Y HA 0.579 5.129 4.550 0.002 0.000 0.336 139 Y C -1.786 173.496 175.900 -1.031 0.000 1.036 139 Y CA -2.028 55.628 58.100 -0.738 0.000 1.125 139 Y CB 0.453 38.396 38.460 -0.861 0.000 1.194 139 Y HN 0.463 nan 8.280 nan 0.000 0.469 140 F N 5.277 124.808 119.950 -0.699 0.000 2.520 140 F HA 0.690 5.216 4.527 -0.002 0.000 0.322 140 F C -0.681 174.683 175.800 -0.726 0.000 1.103 140 F CA -1.056 56.581 58.000 -0.605 0.000 0.926 140 F CB 2.030 40.947 39.000 -0.138 0.000 1.154 140 F HN 0.338 nan 8.300 nan 0.000 0.453 141 V N 4.412 124.120 119.914 -0.344 0.000 3.048 141 V HA 0.649 4.768 4.120 -0.002 0.000 0.303 141 V C -1.965 174.144 176.094 0.025 0.000 1.214 141 V CA -0.637 61.463 62.300 -0.333 0.000 0.984 141 V CB 2.272 33.737 31.823 -0.597 0.000 1.054 141 V HN 0.677 nan 8.190 nan 0.000 0.430 142 Y N 3.345 123.564 120.300 -0.135 0.000 2.581 142 Y HA 0.811 5.362 4.550 0.002 0.000 0.345 142 Y C -1.030 174.669 175.900 -0.334 0.000 1.036 142 Y CA -0.962 57.108 58.100 -0.050 0.000 1.042 142 Y CB 1.928 40.392 38.460 0.007 0.000 1.289 142 Y HN 0.674 nan 8.280 nan 0.000 0.471 143 H N 1.898 121.103 119.070 0.226 0.000 2.924 143 H HA 0.740 5.293 4.556 -0.004 0.000 0.333 143 H C -1.362 174.163 175.328 0.329 0.000 0.979 143 H CA -0.673 55.476 56.048 0.169 0.000 1.326 143 H CB 1.811 31.620 29.762 0.079 0.000 1.600 143 H HN 1.004 nan 8.280 nan 0.000 0.520 144 A N 2.930 126.024 122.820 0.456 0.000 2.330 144 A HA 0.524 4.843 4.320 -0.002 0.000 0.313 144 A C -0.176 177.617 177.584 0.349 0.000 1.124 144 A CA -0.659 51.609 52.037 0.385 0.000 0.774 144 A CB 1.111 20.315 19.000 0.341 0.000 1.198 144 A HN 0.542 nan 8.150 nan 0.000 0.465 145 S N 2.681 118.546 115.700 0.275 0.000 2.562 145 S HA 0.662 5.131 4.470 -0.002 0.000 0.275 145 S C -0.348 174.405 174.600 0.255 0.000 1.281 145 S CA -0.420 57.914 58.200 0.225 0.000 1.045 145 S CB 0.334 63.617 63.200 0.138 0.000 0.962 145 S HN 0.888 nan 8.310 nan 0.000 0.503 146 H N -0.529 118.576 119.070 0.058 0.000 3.079 146 H HA 0.408 4.959 4.556 -0.007 0.000 0.356 146 H C -0.728 174.603 175.328 0.006 0.000 1.221 146 H CA -0.793 55.269 56.048 0.023 0.000 1.185 146 H CB 0.777 30.549 29.762 0.017 0.000 1.882 146 H HN 0.560 nan 8.280 nan 0.000 0.543 147 T N -0.740 113.814 114.554 -0.000 0.000 3.091 147 T HA 0.680 5.029 4.350 -0.002 0.000 0.277 147 T C 0.465 175.144 174.700 -0.034 0.000 0.996 147 T CA 0.283 62.351 62.100 -0.055 0.000 0.897 147 T CB 0.083 68.935 68.868 -0.028 0.000 1.109 147 T HN 0.860 nan 8.240 nan 0.000 0.534 148 A N 1.201 124.025 122.820 0.007 0.000 2.524 148 A HA 0.743 5.062 4.320 -0.002 0.000 0.289 148 A C -1.190 176.383 177.584 -0.020 0.000 1.248 148 A CA -1.057 50.944 52.037 -0.060 0.000 0.712 148 A CB 0.500 19.408 19.000 -0.153 0.000 1.312 148 A HN 0.160 nan 8.150 nan 0.000 0.441 149 N N -0.100 118.452 118.700 -0.246 0.000 2.412 149 N HA 0.387 5.125 4.740 -0.002 0.000 0.254 149 N C -0.933 174.426 175.510 -0.252 0.000 1.232 149 N CA 0.358 53.174 53.050 -0.389 0.000 0.880 149 N CB 0.686 38.477 38.487 -1.161 0.000 1.076 149 N HN 0.604 nan 8.380 nan 0.000 0.458 150 L N 2.626 123.720 121.223 -0.214 0.000 2.470 150 L HA 0.462 4.800 4.340 -0.002 0.000 0.268 150 L C -1.495 175.359 176.870 -0.027 0.000 0.964 150 L CA -0.496 54.236 54.840 -0.180 0.000 0.839 150 L CB 1.289 43.076 42.059 -0.453 0.000 1.276 150 L HN 0.533 nan 8.230 nan 0.000 0.403 151 c N 4.237 122.898 118.600 0.102 0.000 2.351 151 c HA 0.809 5.378 4.570 -0.002 0.000 0.326 151 c C -0.143 173.976 174.090 0.049 0.000 1.272 151 c CA -0.888 55.508 56.329 0.112 0.000 1.650 151 c CB 1.267 43.862 42.510 0.142 0.000 2.257 151 c HN 0.587 nan 8.230 nan 0.000 0.505 152 V N 4.829 124.766 119.914 0.040 0.000 2.459 152 V HA 0.533 4.652 4.120 -0.002 0.000 0.295 152 V C -0.552 175.515 176.094 -0.044 0.000 1.029 152 V CA -0.393 61.859 62.300 -0.080 0.000 0.874 152 V CB 1.424 33.021 31.823 -0.376 0.000 0.985 152 V HN 0.602 nan 8.190 nan 0.000 0.438 153 L N 5.384 126.566 121.223 -0.069 0.000 2.341 153 L HA 0.594 4.932 4.340 -0.002 0.000 0.278 153 L C -0.458 176.329 176.870 -0.138 0.000 1.005 153 L CA -0.139 54.641 54.840 -0.101 0.000 0.818 153 L CB 1.608 43.656 42.059 -0.017 0.000 1.259 153 L HN 0.556 nan 8.230 nan 0.000 0.418 154 L N 3.284 124.369 121.223 -0.229 0.000 2.282 154 L HA 0.552 4.891 4.340 -0.002 0.000 0.288 154 L C -1.326 175.254 176.870 -0.482 0.000 1.033 154 L CA -0.305 54.374 54.840 -0.269 0.000 0.807 154 L CB 0.809 42.781 42.059 -0.145 0.000 1.209 154 L HN 0.445 nan 8.230 nan 0.000 0.423 155 Y N 4.405 124.300 120.300 -0.675 0.000 2.387 155 Y HA 0.537 5.086 4.550 -0.002 0.000 0.336 155 Y C -0.126 175.275 175.900 -0.832 0.000 1.067 155 Y CA -0.521 57.036 58.100 -0.905 0.000 1.114 155 Y CB 1.595 39.036 38.460 -1.697 0.000 1.208 155 Y HN 0.481 nan 8.280 nan 0.000 0.458 156 R N 1.519 121.768 120.500 -0.418 0.000 2.451 156 R HA 0.325 4.664 4.340 -0.002 0.000 0.307 156 R C -0.603 175.624 176.300 -0.123 0.000 0.965 156 R CA -0.215 55.737 56.100 -0.245 0.000 0.865 156 R CB 0.951 31.166 30.300 -0.142 0.000 1.174 156 R HN 0.870 nan 8.270 nan 0.000 0.455 157 S N 2.767 118.464 115.700 -0.006 0.000 3.559 157 S HA -0.217 4.252 4.470 -0.002 0.000 0.369 157 S C 0.942 175.629 174.600 0.145 0.000 0.987 157 S CA 1.299 59.578 58.200 0.130 0.000 1.187 157 S CB -1.308 61.947 63.200 0.092 0.000 0.914 157 S HN 1.223 nan 8.310 nan 0.000 0.480 158 G N -2.173 106.742 108.800 0.191 0.000 2.176 158 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.253 158 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.253 158 G C 0.037 175.085 174.900 0.246 0.000 0.979 158 G CA -0.041 45.233 45.100 0.290 0.000 0.641 158 G HN 1.224 nan 8.290 nan 0.000 0.530 159 V N 0.919 120.896 119.914 0.105 0.000 2.459 159 V HA 0.502 4.621 4.120 -0.002 0.000 0.295 159 V C 0.643 176.566 176.094 -0.285 0.000 1.029 159 V CA -0.943 61.351 62.300 -0.010 0.000 0.874 159 V CB 1.845 33.641 31.823 -0.046 0.000 0.985 159 V HN 0.353 nan 8.190 nan 0.000 0.438 160 K N 3.045 123.143 120.400 -0.504 0.000 2.378 160 K HA 0.286 4.605 4.320 -0.002 0.000 0.288 160 K C 0.366 176.673 176.600 -0.488 0.000 1.057 160 K CA -0.181 55.560 56.287 -0.910 0.000 0.971 160 K CB 1.101 33.147 32.500 -0.757 0.000 0.975 160 K HN 0.531 nan 8.250 nan 0.000 0.475 161 V N 4.314 123.952 119.914 -0.459 0.000 2.403 161 V HA -0.016 4.103 4.120 -0.002 0.000 0.239 161 V C 0.419 176.372 176.094 -0.235 0.000 1.041 161 V CA 0.836 62.977 62.300 -0.265 0.000 1.051 161 V CB 0.499 32.204 31.823 -0.197 0.000 0.704 161 V HN 0.732 nan 8.190 nan 0.000 0.472 162 V N -3.077 116.676 119.914 -0.269 0.000 3.114 162 V HA 0.794 4.913 4.120 -0.002 0.000 0.308 162 V C -0.926 174.914 176.094 -0.423 0.000 1.168 162 V CA -0.351 61.748 62.300 -0.336 0.000 1.015 162 V CB 1.777 33.466 31.823 -0.223 0.000 1.050 162 V HN 0.155 nan 8.190 nan 0.000 0.433 163 T N 2.923 117.088 114.554 -0.648 0.000 2.921 163 T HA 0.804 5.153 4.350 -0.002 0.000 0.297 163 T C -1.272 172.979 174.700 -0.748 0.000 1.013 163 T CA -0.051 61.762 62.100 -0.478 0.000 0.990 163 T CB 1.224 69.927 68.868 -0.276 0.000 1.023 163 T HN 0.584 nan 8.240 nan 0.000 0.447 164 F N 0.982 120.970 119.950 0.064 0.000 2.556 164 F HA 0.629 5.153 4.527 -0.005 0.000 0.314 164 F C -0.074 175.778 175.800 0.087 0.000 1.106 164 F CA -0.910 57.138 58.000 0.080 0.000 0.911 164 F CB 1.486 40.553 39.000 0.112 0.000 1.190 164 F HN 0.474 nan 8.300 nan 0.000 0.448 165 c N 1.489 120.228 118.600 0.232 0.000 2.507 165 c HA 0.936 5.505 4.570 -0.002 0.000 0.319 165 c C 0.310 174.491 174.090 0.152 0.000 1.208 165 c CA -0.963 55.479 56.329 0.188 0.000 1.619 165 c CB 1.287 43.929 42.510 0.220 0.000 2.230 165 c HN 1.051 nan 8.230 nan 0.000 0.492 166 G N 0.646 109.537 108.800 0.150 0.000 2.643 166 G HA2 0.632 4.591 3.960 -0.002 0.000 0.305 166 G HA3 0.632 4.591 3.960 -0.002 0.000 0.305 166 G C -1.434 173.680 174.900 0.357 0.000 1.387 166 G CA -0.224 45.001 45.100 0.209 0.000 0.982 166 G HN 0.884 nan 8.290 nan 0.000 0.501 167 H N 0.507 119.625 119.070 0.081 0.000 2.457 167 H HA 0.691 5.246 4.556 -0.001 0.000 0.335 167 H C -0.507 174.841 175.328 0.034 0.000 1.115 167 H CA -0.549 55.497 56.048 -0.004 0.000 1.219 167 H CB 2.506 32.231 29.762 -0.062 0.000 1.471 167 H HN 0.510 nan 8.280 nan 0.000 0.491 168 T N 1.248 115.865 114.554 0.106 0.000 2.889 168 T HA 0.243 4.592 4.350 -0.002 0.000 0.315 168 T C -1.315 173.370 174.700 -0.025 0.000 1.291 168 T CA -0.701 61.416 62.100 0.028 0.000 1.028 168 T CB 1.679 70.525 68.868 -0.036 0.000 1.235 168 T HN 0.476 nan 8.240 nan 0.000 0.491 169 S N 2.476 118.159 115.700 -0.029 0.000 2.640 169 S HA 0.513 4.982 4.470 -0.002 0.000 0.320 169 S C 0.461 175.041 174.600 -0.034 0.000 1.097 169 S CA -0.203 57.975 58.200 -0.037 0.000 1.092 169 S CB -0.057 63.126 63.200 -0.029 0.000 0.988 169 S HN 0.925 nan 8.310 nan 0.000 0.470 170 K N 0.628 121.006 120.400 -0.037 0.000 6.796 170 K HA -0.196 4.123 4.320 -0.002 0.000 0.469 170 K C 0.502 177.083 176.600 -0.032 0.000 0.368 170 K CA 2.124 58.395 56.287 -0.028 0.000 1.945 170 K CB -2.548 29.941 32.500 -0.018 0.000 0.693 170 K HN 0.790 nan 8.250 nan 0.000 0.773 171 T N 0.134 114.665 114.554 -0.039 0.000 2.828 171 T HA 0.338 4.687 4.350 -0.002 0.000 0.290 171 T C 0.004 174.654 174.700 -0.083 0.000 1.019 171 T CA -0.495 61.578 62.100 -0.046 0.000 1.031 171 T CB 1.461 70.307 68.868 -0.037 0.000 1.001 171 T HN 0.327 nan 8.240 nan 0.000 0.531 172 N N 0.581 119.230 118.700 -0.084 0.000 2.456 172 N HA 0.363 5.102 4.740 -0.002 0.000 0.288 172 N C -0.702 174.712 175.510 -0.161 0.000 1.059 172 N CA -0.579 52.397 53.050 -0.124 0.000 0.946 172 N CB 0.847 39.297 38.487 -0.060 0.000 1.150 172 N HN 0.657 nan 8.380 nan 0.000 0.479 173 Q N 0.933 120.548 119.800 -0.308 0.000 2.544 173 Q HA 0.526 4.865 4.340 -0.002 0.000 0.291 173 Q C -1.441 174.471 176.000 -0.147 0.000 1.068 173 Q CA -1.118 54.547 55.803 -0.229 0.000 0.785 173 Q CB 2.335 30.941 28.738 -0.220 0.000 1.481 173 Q HN 0.269 nan 8.270 nan 0.000 0.430 174 V N 2.004 121.953 119.914 0.059 0.000 2.409 174 V HA 0.275 4.394 4.120 -0.002 0.000 0.291 174 V C -0.481 175.780 176.094 0.278 0.000 1.020 174 V CA -0.823 61.597 62.300 0.201 0.000 0.848 174 V CB 1.482 33.403 31.823 0.162 0.000 0.990 174 V HN 0.605 nan 8.190 nan 0.000 0.430 175 N N 3.636 122.559 118.700 0.371 0.000 2.434 175 N HA 0.357 5.096 4.740 -0.002 0.000 0.272 175 N C -0.364 175.238 175.510 0.154 0.000 1.040 175 N CA 0.011 53.221 53.050 0.267 0.000 0.956 175 N CB 1.711 40.322 38.487 0.205 0.000 1.108 175 N HN 0.806 nan 8.380 nan 0.000 0.481 176 S N 1.681 117.297 115.700 -0.141 0.000 2.568 176 S HA 0.940 5.409 4.470 -0.002 0.000 0.293 176 S C -0.087 173.885 174.600 -1.046 0.000 1.089 176 S CA -0.696 57.087 58.200 -0.696 0.000 0.945 176 S CB 1.864 64.760 63.200 -0.506 0.000 1.077 176 S HN 0.666 nan 8.310 nan 0.000 0.485 177 G N -0.720 107.098 108.800 -1.637 0.000 2.646 177 G HA2 0.775 4.734 3.960 -0.002 0.000 0.291 177 G HA3 0.775 4.734 3.960 -0.002 0.000 0.291 177 G C -0.581 173.893 174.900 -0.710 0.000 1.445 177 G CA -0.290 44.061 45.100 -1.248 0.000 0.814 177 G HN 1.492 nan 8.290 nan 0.000 0.495 178 G N -2.027 106.605 108.800 -0.280 0.000 2.489 178 G HA2 0.750 4.709 3.960 -0.002 0.000 0.291 178 G HA3 0.750 4.709 3.960 -0.002 0.000 0.291 178 G C -1.947 173.020 174.900 0.111 0.000 1.487 178 G CA 0.207 45.252 45.100 -0.092 0.000 0.795 178 G HN 1.856 nan 8.290 nan 0.000 0.513 179 V N -0.171 119.835 119.914 0.153 0.000 3.177 179 V HA 0.652 4.771 4.120 -0.002 0.000 0.287 179 V C -1.524 174.736 176.094 0.278 0.000 1.465 179 V CA -0.826 61.607 62.300 0.221 0.000 1.020 179 V CB 1.985 33.919 31.823 0.185 0.000 1.152 179 V HN 0.849 nan 8.190 nan 0.000 0.448 180 L N 5.601 126.969 121.223 0.243 0.000 2.282 180 L HA 0.684 5.023 4.340 -0.002 0.000 0.288 180 L C -0.868 176.124 176.870 0.203 0.000 1.033 180 L CA -0.364 54.606 54.840 0.215 0.000 0.807 180 L CB 1.462 43.609 42.059 0.147 0.000 1.209 180 L HN 0.462 nan 8.230 nan 0.000 0.423 181 L N 3.903 125.275 121.223 0.248 0.000 2.436 181 L HA 0.525 4.864 4.340 -0.002 0.000 0.268 181 L C -0.345 176.691 176.870 0.277 0.000 0.974 181 L CA -0.592 54.396 54.840 0.248 0.000 0.826 181 L CB 2.416 44.645 42.059 0.283 0.000 1.291 181 L HN 0.540 nan 8.230 nan 0.000 0.406 182 R N 3.772 124.404 120.500 0.221 0.000 2.205 182 R HA 0.585 4.924 4.340 -0.002 0.000 0.342 182 R C -1.300 175.138 176.300 0.230 0.000 1.058 182 R CA -0.363 55.877 56.100 0.234 0.000 0.904 182 R CB 0.425 30.829 30.300 0.173 0.000 1.089 182 R HN 0.576 nan 8.270 nan 0.000 0.471 183 L N 3.760 125.165 121.223 0.302 0.000 2.331 183 L HA 0.404 4.743 4.340 -0.002 0.000 0.275 183 L C -0.136 176.869 176.870 0.224 0.000 1.022 183 L CA -1.123 53.866 54.840 0.248 0.000 0.812 183 L CB 1.970 44.178 42.059 0.248 0.000 1.257 183 L HN 0.531 nan 8.230 nan 0.000 0.435 184 Q N 0.503 120.401 119.800 0.162 0.000 2.221 184 Q HA 0.379 4.718 4.340 -0.002 0.000 0.242 184 Q C -0.661 175.411 176.000 0.119 0.000 0.940 184 Q CA -0.634 55.249 55.803 0.133 0.000 0.896 184 Q CB 1.703 30.499 28.738 0.098 0.000 1.226 184 Q HN 0.303 nan 8.270 nan 0.000 0.463 185 V N 1.802 121.775 119.914 0.097 0.000 2.644 185 V HA 0.166 4.285 4.120 -0.002 0.000 0.305 185 V C 1.400 177.517 176.094 0.039 0.000 1.053 185 V CA 2.009 64.348 62.300 0.064 0.000 1.186 185 V CB -0.117 31.734 31.823 0.047 0.000 0.895 185 V HN 1.026 nan 8.190 nan 0.000 0.490 186 G N 3.307 112.113 108.800 0.009 0.000 2.217 186 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.246 186 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.246 186 G C 0.103 175.013 174.900 0.016 0.000 0.990 186 G CA 0.114 45.210 45.100 -0.007 0.000 0.627 186 G HN 0.673 nan 8.290 nan 0.000 0.522 187 E N 1.261 121.493 120.200 0.054 0.000 2.384 187 E HA 0.340 4.689 4.350 -0.002 0.000 0.266 187 E C 0.074 176.750 176.600 0.126 0.000 1.012 187 E CA 0.255 56.714 56.400 0.097 0.000 0.901 187 E CB 0.568 30.341 29.700 0.122 0.000 0.967 187 E HN 0.574 nan 8.360 nan 0.000 0.435 188 E N 1.366 121.676 120.200 0.183 0.000 2.204 188 E HA 0.390 4.739 4.350 -0.002 0.000 0.276 188 E C -0.995 175.803 176.600 0.329 0.000 0.974 188 E CA -0.633 55.940 56.400 0.288 0.000 0.815 188 E CB 1.978 31.895 29.700 0.363 0.000 1.119 188 E HN 0.103 nan 8.360 nan 0.000 0.393 189 V N 3.191 123.340 119.914 0.390 0.000 2.656 189 V HA 0.588 4.707 4.120 -0.002 0.000 0.307 189 V C -1.146 175.177 176.094 0.382 0.000 1.051 189 V CA -0.733 61.635 62.300 0.114 0.000 0.893 189 V CB 0.856 32.458 31.823 -0.369 0.000 0.999 189 V HN 0.798 nan 8.190 nan 0.000 0.426 190 W N 3.989 125.335 121.300 0.077 0.000 3.025 190 W HA 0.840 5.497 4.660 -0.005 0.000 0.343 190 W C -2.413 174.102 176.519 -0.006 0.000 1.246 190 W CA -1.156 56.252 57.345 0.105 0.000 1.178 190 W CB 1.006 30.507 29.460 0.068 0.000 1.463 190 W HN 0.415 nan 8.180 nan 0.000 0.578 191 L N 2.499 123.818 121.223 0.160 0.000 2.331 191 L HA 0.962 5.301 4.340 -0.002 0.000 0.275 191 L C 0.111 177.113 176.870 0.220 0.000 1.022 191 L CA -1.195 53.634 54.840 -0.019 0.000 0.812 191 L CB 1.447 43.336 42.059 -0.283 0.000 1.257 191 L HN 0.787 nan 8.230 nan 0.000 0.435 192 A N 1.364 124.274 122.820 0.150 0.000 2.566 192 A HA 0.860 5.179 4.320 -0.002 0.000 0.292 192 A C -0.912 176.722 177.584 0.084 0.000 1.112 192 A CA -0.571 51.567 52.037 0.169 0.000 0.707 192 A CB 2.031 21.186 19.000 0.258 0.000 1.302 192 A HN 0.492 nan 8.150 nan 0.000 0.409 193 V N -0.360 119.599 119.914 0.076 0.000 2.881 193 V HA 0.755 4.874 4.120 -0.002 0.000 0.316 193 V C 0.091 176.234 176.094 0.082 0.000 1.070 193 V CA -0.470 61.876 62.300 0.077 0.000 0.976 193 V CB 1.452 33.338 31.823 0.106 0.000 1.038 193 V HN 1.174 nan 8.190 nan 0.000 0.446 194 N N 0.547 119.294 118.700 0.078 0.000 2.868 194 N HA 0.252 4.991 4.740 -0.002 0.000 0.301 194 N C 0.582 176.127 175.510 0.058 0.000 1.364 194 N CA 0.194 53.267 53.050 0.038 0.000 0.767 194 N CB -0.424 38.054 38.487 -0.016 0.000 1.120 194 N HN 0.601 nan 8.380 nan 0.000 0.470 195 D N -1.485 118.900 120.400 -0.025 0.000 2.347 195 D HA -0.045 4.594 4.640 -0.002 0.000 0.215 195 D C -0.275 176.170 176.300 0.242 0.000 0.976 195 D CA 0.785 54.807 54.000 0.038 0.000 0.884 195 D CB 0.004 40.735 40.800 -0.114 0.000 0.915 195 D HN 0.438 nan 8.370 nan 0.000 0.526 196 Y N 0.890 121.247 120.300 0.094 0.000 2.504 196 Y HA 0.122 4.668 4.550 -0.006 0.000 0.339 196 Y C 0.402 176.305 175.900 0.005 0.000 0.974 196 Y CA -1.053 57.037 58.100 -0.016 0.000 1.232 196 Y CB 0.324 38.748 38.460 -0.059 0.000 1.108 196 Y HN -0.039 nan 8.280 nan 0.000 0.509 197 Y N -0.700 119.667 120.300 0.111 0.000 2.527 197 Y HA 0.257 4.792 4.550 -0.025 0.000 0.247 197 Y C 0.041 175.948 175.900 0.011 0.000 1.138 197 Y CA -0.981 57.142 58.100 0.037 0.000 1.228 197 Y CB 0.169 38.641 38.460 0.019 0.000 1.252 197 Y HN 0.335 nan 8.280 nan 0.000 0.531 198 D N 2.516 122.725 120.400 -0.318 0.000 2.417 198 D HA 0.104 4.742 4.640 -0.002 0.000 0.250 198 D C 0.019 176.312 176.300 -0.011 0.000 1.166 198 D CA 0.440 54.320 54.000 -0.201 0.000 0.881 198 D CB 0.748 41.419 40.800 -0.215 0.000 1.164 198 D HN 0.489 nan 8.370 nan 0.000 0.467 199 M N 3.775 123.392 119.600 0.028 0.000 3.002 199 M HA 0.121 4.599 4.480 -0.002 0.000 0.398 199 M C -0.650 175.684 176.300 0.057 0.000 1.366 199 M CA -0.383 54.954 55.300 0.063 0.000 0.824 199 M CB 1.429 34.045 32.600 0.027 0.000 1.414 199 M HN 0.013 nan 8.290 nan 0.000 0.501 200 V N 1.293 121.231 119.914 0.040 0.000 2.284 200 V HA 0.397 4.516 4.120 -0.002 0.000 0.260 200 V C 0.892 177.029 176.094 0.071 0.000 1.084 200 V CA -0.588 61.727 62.300 0.025 0.000 0.894 200 V CB 0.111 31.899 31.823 -0.058 0.000 1.119 200 V HN 0.554 nan 8.190 nan 0.000 0.484 201 G N 4.204 113.063 108.800 0.098 0.000 2.503 201 G HA2 0.540 4.499 3.960 -0.002 0.000 0.257 201 G HA3 0.540 4.499 3.960 -0.002 0.000 0.257 201 G C 0.099 175.052 174.900 0.089 0.000 1.214 201 G CA -0.667 44.484 45.100 0.084 0.000 0.839 201 G HN 0.831 nan 8.290 nan 0.000 0.559 202 I N -1.234 119.368 120.570 0.054 0.000 3.194 202 I HA 0.201 4.370 4.170 -0.002 0.000 0.283 202 I C 0.407 176.548 176.117 0.039 0.000 1.199 202 I CA -0.730 60.597 61.300 0.045 0.000 1.328 202 I CB 0.387 38.399 38.000 0.020 0.000 1.404 202 I HN 0.378 nan 8.210 nan 0.000 0.618 203 Q N 1.977 121.789 119.800 0.020 0.000 2.262 203 Q HA 0.149 4.488 4.340 -0.002 0.000 0.298 203 Q C 0.987 176.996 176.000 0.016 0.000 1.083 203 Q CA 1.167 56.976 55.803 0.009 0.000 0.962 203 Q CB 0.395 29.130 28.738 -0.005 0.000 1.104 203 Q HN 1.110 nan 8.270 nan 0.000 0.376 204 G N 2.137 110.951 108.800 0.023 0.000 2.157 204 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.248 204 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.248 204 G C 0.068 174.988 174.900 0.033 0.000 0.979 204 G CA 0.162 45.277 45.100 0.024 0.000 0.650 204 G HN 0.530 nan 8.290 nan 0.000 0.529 205 S N 0.583 116.310 115.700 0.044 0.000 2.659 205 S HA 0.593 5.062 4.470 -0.002 0.000 0.312 205 S C -0.661 173.989 174.600 0.083 0.000 1.114 205 S CA -0.675 57.559 58.200 0.056 0.000 1.063 205 S CB 1.021 64.248 63.200 0.045 0.000 0.996 205 S HN 0.300 nan 8.310 nan 0.000 0.478 206 D N 1.726 122.186 120.400 0.100 0.000 2.506 206 D HA 0.546 5.185 4.640 -0.002 0.000 0.254 206 D C -0.717 175.691 176.300 0.179 0.000 1.089 206 D CA -0.484 53.593 54.000 0.128 0.000 1.050 206 D CB 2.002 42.873 40.800 0.118 0.000 1.221 206 D HN 0.409 nan 8.370 nan 0.000 0.589 207 S N 0.101 115.933 115.700 0.221 0.000 2.532 207 S HA 0.535 5.004 4.470 -0.002 0.000 0.299 207 S C -0.892 173.979 174.600 0.450 0.000 1.105 207 S CA -0.654 57.742 58.200 0.327 0.000 1.018 207 S CB 2.068 65.437 63.200 0.281 0.000 1.021 207 S HN 0.261 nan 8.310 nan 0.000 0.483 208 V N 4.159 124.357 119.914 0.474 0.000 2.925 208 V HA 0.823 4.942 4.120 -0.002 0.000 0.311 208 V C -2.072 174.189 176.094 0.279 0.000 1.104 208 V CA -0.733 61.783 62.300 0.360 0.000 0.954 208 V CB 2.032 34.000 31.823 0.242 0.000 1.022 208 V HN 0.797 nan 8.190 nan 0.000 0.427 209 F N 4.276 124.070 119.950 -0.259 0.000 2.557 209 F HA 0.813 5.338 4.527 -0.003 0.000 0.316 209 F C -0.385 175.291 175.800 -0.206 0.000 1.141 209 F CA -0.603 57.186 58.000 -0.352 0.000 0.922 209 F CB 2.051 40.445 39.000 -1.009 0.000 1.194 209 F HN 0.452 nan 8.300 nan 0.000 0.443 210 S N 2.650 118.104 115.700 -0.409 0.000 2.566 210 S HA 0.975 5.444 4.470 -0.002 0.000 0.298 210 S C -0.433 173.383 174.600 -1.307 0.000 1.083 210 S CA -0.635 57.063 58.200 -0.836 0.000 0.978 210 S CB 1.946 64.946 63.200 -0.334 0.000 1.073 210 S HN 1.056 nan 8.310 nan 0.000 0.491 211 G N 1.076 108.773 108.800 -1.838 0.000 2.733 211 G HA2 0.749 4.708 3.960 -0.002 0.000 0.297 211 G HA3 0.749 4.708 3.960 -0.002 0.000 0.297 211 G C -1.642 172.784 174.900 -0.789 0.000 1.422 211 G CA -0.770 43.458 45.100 -1.454 0.000 0.942 211 G HN 0.624 nan 8.290 nan 0.000 0.510 212 F N -0.150 119.481 119.950 -0.532 0.000 2.665 212 F HA 0.676 5.201 4.527 -0.003 0.000 0.308 212 F C -1.099 174.467 175.800 -0.391 0.000 1.112 212 F CA -1.616 56.212 58.000 -0.287 0.000 0.972 212 F CB 1.586 40.442 39.000 -0.241 0.000 1.295 212 F HN 0.507 nan 8.300 nan 0.000 0.440 213 L N 3.417 124.454 121.223 -0.310 0.000 2.410 213 L HA 0.396 4.735 4.340 -0.002 0.000 0.273 213 L C -0.454 176.202 176.870 -0.356 0.000 1.144 213 L CA 0.250 54.640 54.840 -0.749 0.000 0.863 213 L CB 0.771 42.457 42.059 -0.622 0.000 1.140 213 L HN 0.934 nan 8.230 nan 0.000 0.463 214 L N 4.431 125.373 121.223 -0.469 0.000 2.349 214 L HA 0.277 4.616 4.340 -0.002 0.000 0.200 214 L C -0.371 176.058 176.870 -0.736 0.000 1.064 214 L CA 0.203 54.667 54.840 -0.625 0.000 0.821 214 L CB 0.048 41.580 42.059 -0.879 0.000 1.027 214 L HN 0.438 nan 8.230 nan 0.000 0.476 215 F N 0.311 120.208 119.950 -0.089 0.000 2.577 215 F HA 0.432 4.959 4.527 -0.001 0.000 0.344 215 F C -2.483 173.297 175.800 -0.034 0.000 1.145 215 F CA -3.150 54.824 58.000 -0.044 0.000 0.996 215 F CB 0.309 39.297 39.000 -0.019 0.000 1.248 215 F HN -0.288 nan 8.300 nan 0.000 0.447 216 P HA 0.207 nan 4.420 nan 0.000 0.271 216 P C -0.834 176.549 177.300 0.139 0.000 1.216 216 P CA 0.019 63.191 63.100 0.121 0.000 0.776 216 P CB 0.892 32.666 31.700 0.123 0.000 0.881 217 D N 0.000 120.483 120.400 0.138 0.000 6.856 217 D HA 0.000 4.639 4.640 -0.002 0.000 0.175 217 D CA 0.000 54.071 54.000 0.117 0.000 0.868 217 D CB 0.000 40.866 40.800 0.111 0.000 0.688 217 D HN 0.000 nan 8.370 nan 0.000 0.683