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 2wnu_1_C 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 0.000 176.571 176.600 -0.048 0.000 0.988 89 K CA 0.000 56.325 56.287 0.063 0.000 0.838 89 K CB 0.000 32.557 32.500 0.095 0.000 1.064 90 F N 1.232 121.213 119.950 0.052 0.000 2.645 90 F HA 0.157 4.732 4.527 0.081 0.000 0.300 90 F C 0.626 176.460 175.800 0.057 0.000 1.115 90 F CA -0.009 58.024 58.000 0.055 0.000 1.355 90 F CB 0.715 39.741 39.000 0.043 0.000 1.026 90 F HN 0.094 nan 8.300 nan 0.000 0.536 91 Q N -0.265 119.639 119.800 0.174 0.000 2.418 91 Q HA 0.545 4.933 4.340 0.080 0.000 0.276 91 Q C -0.747 175.339 176.000 0.143 0.000 1.081 91 Q CA -0.683 55.196 55.803 0.126 0.000 0.864 91 Q CB 2.171 30.969 28.738 0.099 0.000 1.384 91 Q HN -0.033 nan 8.270 nan 0.000 0.467 92 S N 0.115 115.908 115.700 0.154 0.000 2.668 92 S HA 0.632 5.150 4.470 0.080 0.000 0.277 92 S C -1.804 172.962 174.600 0.276 0.000 1.170 92 S CA -0.504 57.868 58.200 0.286 0.000 0.994 92 S CB 1.147 64.661 63.200 0.523 0.000 1.051 92 S HN 0.362 nan 8.310 nan 0.000 0.484 93 V N 6.484 126.579 119.914 0.302 0.000 2.969 93 V HA 0.926 5.094 4.120 0.080 0.000 0.304 93 V C -1.965 174.332 176.094 0.338 0.000 1.192 93 V CA -0.714 61.730 62.300 0.241 0.000 0.962 93 V CB 1.934 33.820 31.823 0.105 0.000 1.045 93 V HN 0.947 nan 8.190 nan 0.000 0.428 94 F N 1.996 121.998 119.950 0.087 0.000 2.665 94 F HA 0.843 5.406 4.527 0.061 0.000 0.308 94 F C -0.993 174.773 175.800 -0.057 0.000 1.112 94 F CA -0.499 57.519 58.000 0.029 0.000 0.972 94 F CB 1.991 41.030 39.000 0.064 0.000 1.295 94 F HN 0.314 nan 8.300 nan 0.000 0.440 95 T N 3.276 117.845 114.554 0.025 0.000 2.890 95 T HA 0.606 5.004 4.350 0.080 0.000 0.295 95 T C -0.948 173.790 174.700 0.063 0.000 0.993 95 T CA -0.603 61.463 62.100 -0.057 0.000 0.979 95 T CB 1.274 70.113 68.868 -0.048 0.000 0.967 95 T HN 0.926 nan 8.240 nan 0.000 0.441 96 V N 1.228 121.156 119.914 0.024 0.000 2.919 96 V HA 0.986 5.154 4.120 0.080 0.000 0.316 96 V C -0.106 176.049 176.094 0.103 0.000 1.077 96 V CA -0.634 61.673 62.300 0.012 0.000 0.977 96 V CB 1.990 33.678 31.823 -0.224 0.000 1.039 96 V HN 0.727 nan 8.190 nan 0.000 0.441 97 T N 1.548 116.256 114.554 0.255 0.000 2.901 97 T HA 0.550 4.948 4.350 0.080 0.000 0.293 97 T C -0.767 174.191 174.700 0.431 0.000 1.084 97 T CA -0.810 61.516 62.100 0.377 0.000 1.008 97 T CB 1.904 70.906 68.868 0.223 0.000 1.170 97 T HN 0.975 nan 8.240 nan 0.000 0.509 98 R N 2.702 123.411 120.500 0.349 0.000 2.278 98 R HA 0.328 4.716 4.340 0.080 0.000 0.322 98 R C -0.463 175.895 176.300 0.096 0.000 1.058 98 R CA -0.280 55.885 56.100 0.109 0.000 0.991 98 R CB 0.449 30.658 30.300 -0.152 0.000 1.140 98 R HN 0.547 nan 8.270 nan 0.000 0.518 99 Q N 3.136 122.995 119.800 0.097 0.000 2.655 99 Q HA 0.171 4.559 4.340 0.080 0.000 0.228 99 Q C -1.286 174.756 176.000 0.070 0.000 1.186 99 Q CA -0.041 55.815 55.803 0.087 0.000 1.004 99 Q CB 1.174 29.966 28.738 0.089 0.000 1.242 99 Q HN 0.533 nan 8.270 nan 0.000 0.558 100 T N 0.004 114.599 114.554 0.069 0.000 2.886 100 T HA 0.107 4.505 4.350 0.080 0.000 0.330 100 T C -0.593 174.171 174.700 0.106 0.000 1.488 100 T CA -0.494 61.651 62.100 0.076 0.000 1.054 100 T CB 1.235 70.127 68.868 0.041 0.000 1.348 100 T HN 0.667 nan 8.240 nan 0.000 0.489 101 H N 1.850 120.935 119.070 0.024 0.000 2.562 101 H HA 0.460 5.062 4.556 0.077 0.000 0.267 101 H C 0.649 175.995 175.328 0.030 0.000 0.959 101 H CA 0.571 56.636 56.048 0.028 0.000 1.204 101 H CB 0.482 30.259 29.762 0.025 0.000 1.430 101 H HN 0.449 nan 8.280 nan 0.000 0.545 102 Q N 3.017 122.801 119.800 -0.027 0.000 2.288 102 Q HA 0.201 4.589 4.340 0.080 0.000 0.258 102 Q C -2.231 173.742 176.000 -0.047 0.000 0.957 102 Q CA -2.239 53.528 55.803 -0.060 0.000 0.919 102 Q CB 1.335 30.070 28.738 -0.005 0.000 1.185 102 Q HN 0.399 nan 8.270 nan 0.000 0.408 103 P HA 0.200 nan 4.420 nan 0.000 0.274 103 P C -2.569 174.748 177.300 0.029 0.000 1.256 103 P CA -1.471 61.649 63.100 0.033 0.000 0.795 103 P CB -0.210 31.573 31.700 0.138 0.000 1.038 104 P HA 0.101 nan 4.420 nan 0.000 0.269 104 P C -0.252 176.982 177.300 -0.110 0.000 1.215 104 P CA 0.075 63.156 63.100 -0.033 0.000 0.780 104 P CB 0.016 31.704 31.700 -0.021 0.000 0.898 105 A N 4.057 126.773 122.820 -0.174 0.000 2.483 105 A HA 0.311 4.679 4.320 0.080 0.000 0.238 105 A C -2.057 175.328 177.584 -0.332 0.000 1.070 105 A CA -0.836 51.027 52.037 -0.290 0.000 0.770 105 A CB -1.391 17.494 19.000 -0.192 0.000 1.008 105 A HN 0.410 nan 8.150 nan 0.000 0.497 106 P HA 0.054 nan 4.420 nan 0.000 0.269 106 P C -0.305 176.927 177.300 -0.113 0.000 1.209 106 P CA 0.044 62.978 63.100 -0.278 0.000 0.776 106 P CB 0.196 31.742 31.700 -0.258 0.000 0.876 107 N N -0.748 117.937 118.700 -0.025 0.000 2.714 107 N HA -0.139 4.649 4.740 0.080 0.000 0.253 107 N C -0.476 175.010 175.510 -0.041 0.000 1.024 107 N CA 1.278 54.319 53.050 -0.016 0.000 0.726 107 N CB -1.401 37.072 38.487 -0.023 0.000 0.908 107 N HN 0.622 nan 8.380 nan 0.000 0.542 108 S N -1.611 114.065 115.700 -0.039 0.000 2.651 108 S HA 0.631 5.149 4.470 0.080 0.000 0.279 108 S C -0.137 174.437 174.600 -0.044 0.000 1.148 108 S CA -1.115 57.044 58.200 -0.069 0.000 0.837 108 S CB 2.550 65.691 63.200 -0.098 0.000 1.138 108 S HN 0.245 nan 8.310 nan 0.000 0.478 109 L N 1.431 122.598 121.223 -0.093 0.000 2.490 109 L HA 0.435 4.823 4.340 0.080 0.000 0.274 109 L C -0.776 176.076 176.870 -0.030 0.000 1.201 109 L CA -0.410 54.390 54.840 -0.066 0.000 0.869 109 L CB 0.069 41.963 42.059 -0.275 0.000 1.123 109 L HN 0.625 nan 8.230 nan 0.000 0.484 110 I N 5.464 126.057 120.570 0.038 0.000 2.325 110 I HA 0.275 4.493 4.170 0.080 0.000 0.291 110 I C 0.015 176.137 176.117 0.007 0.000 1.019 110 I CA -0.371 60.901 61.300 -0.046 0.000 1.302 110 I CB 0.776 38.711 38.000 -0.108 0.000 1.401 110 I HN 0.570 nan 8.210 nan 0.000 0.485 111 R N 5.774 126.235 120.500 -0.065 0.000 2.207 111 R HA 0.415 4.803 4.340 0.080 0.000 0.334 111 R C -1.237 175.061 176.300 -0.003 0.000 1.013 111 R CA -0.440 55.703 56.100 0.072 0.000 0.858 111 R CB 0.813 31.134 30.300 0.035 0.000 1.094 111 R HN 0.371 nan 8.270 nan 0.000 0.457 112 F N 3.669 123.786 119.950 0.278 0.000 2.375 112 F HA 0.135 4.701 4.527 0.065 0.000 0.362 112 F C 1.452 177.381 175.800 0.215 0.000 1.129 112 F CA -0.612 57.508 58.000 0.199 0.000 1.154 112 F CB 0.735 39.804 39.000 0.116 0.000 1.205 112 F HN 0.549 nan 8.300 nan 0.000 0.513 113 N N 1.833 120.682 118.700 0.247 0.000 2.422 113 N HA 0.124 4.912 4.740 0.080 0.000 0.181 113 N C 0.065 175.682 175.510 0.179 0.000 1.080 113 N CA 0.223 53.388 53.050 0.192 0.000 0.893 113 N CB 0.392 38.946 38.487 0.112 0.000 0.973 113 N HN 0.408 nan 8.380 nan 0.000 0.456 114 A N 0.683 123.617 122.820 0.189 0.000 2.355 114 A HA 0.632 5.000 4.320 0.080 0.000 0.317 114 A C -0.824 176.852 177.584 0.154 0.000 1.094 114 A CA -0.637 51.492 52.037 0.152 0.000 0.764 114 A CB 1.940 21.016 19.000 0.127 0.000 1.230 114 A HN -0.023 nan 8.150 nan 0.000 0.448 115 V N 4.027 124.018 119.914 0.129 0.000 2.394 115 V HA 0.249 4.417 4.120 0.080 0.000 0.282 115 V C 0.916 177.069 176.094 0.099 0.000 1.031 115 V CA -0.206 62.167 62.300 0.122 0.000 0.881 115 V CB 1.094 32.993 31.823 0.127 0.000 0.982 115 V HN 0.936 nan 8.190 nan 0.000 0.451 116 L N 2.583 123.861 121.223 0.092 0.000 2.145 116 L HA 0.223 4.611 4.340 0.080 0.000 0.201 116 L C 1.024 177.933 176.870 0.066 0.000 1.075 116 L CA 1.120 56.002 54.840 0.070 0.000 0.773 116 L CB 0.265 42.358 42.059 0.057 0.000 0.936 116 L HN 0.734 nan 8.230 nan 0.000 0.451 117 T N -1.127 113.476 114.554 0.082 0.000 2.982 117 T HA 0.376 4.774 4.350 0.080 0.000 0.321 117 T C -1.444 173.343 174.700 0.146 0.000 1.229 117 T CA -0.488 61.666 62.100 0.090 0.000 1.044 117 T CB 1.244 70.147 68.868 0.058 0.000 1.184 117 T HN 0.109 nan 8.240 nan 0.000 0.477 118 N N 3.628 122.419 118.700 0.152 0.000 2.861 118 N HA 0.260 5.048 4.740 0.080 0.000 0.203 118 N C -2.094 173.505 175.510 0.150 0.000 1.339 118 N CA -0.778 52.393 53.050 0.201 0.000 1.208 118 N CB 0.970 39.583 38.487 0.210 0.000 1.579 118 N HN 0.363 nan 8.380 nan 0.000 0.583 119 P HA -0.054 nan 4.420 nan 0.000 0.223 119 P C 0.575 177.929 177.300 0.089 0.000 1.151 119 P CA 1.074 64.232 63.100 0.096 0.000 0.787 119 P CB 0.538 32.289 31.700 0.085 0.000 0.788 120 Q N -1.037 118.829 119.800 0.111 0.000 2.408 120 Q HA 0.307 4.695 4.340 0.080 0.000 0.205 120 Q C 1.367 177.403 176.000 0.061 0.000 0.919 120 Q CA 0.779 56.633 55.803 0.085 0.000 0.932 120 Q CB -0.435 28.369 28.738 0.110 0.000 1.058 120 Q HN 0.261 nan 8.270 nan 0.000 0.517 121 G N 0.838 109.687 108.800 0.081 0.000 2.176 121 G HA2 -0.295 3.713 3.960 0.080 0.000 0.252 121 G HA3 -0.295 3.713 3.960 0.080 0.000 0.252 121 G C 0.254 175.157 174.900 0.005 0.000 1.024 121 G CA 0.508 45.638 45.100 0.050 0.000 0.755 121 G HN 0.285 nan 8.290 nan 0.000 0.507 122 D N -1.356 119.066 120.400 0.036 0.000 2.149 122 D HA 0.019 4.707 4.640 0.080 0.000 0.201 122 D C 1.028 177.219 176.300 -0.182 0.000 0.972 122 D CA 0.635 54.579 54.000 -0.095 0.000 0.835 122 D CB 0.052 40.891 40.800 0.065 0.000 0.966 122 D HN 0.585 nan 8.370 nan 0.000 0.476 123 Y N 1.569 121.740 120.300 -0.215 0.000 2.359 123 Y HA 0.167 4.761 4.550 0.074 0.000 0.334 123 Y C -0.168 175.655 175.900 -0.129 0.000 1.058 123 Y CA -0.563 57.356 58.100 -0.302 0.000 1.244 123 Y CB 0.697 38.753 38.460 -0.674 0.000 1.187 123 Y HN -0.286 nan 8.280 nan 0.000 0.510 124 D N 4.202 124.280 120.400 -0.536 0.000 2.373 124 D HA 0.065 4.753 4.640 0.080 0.000 0.227 124 D C 0.903 177.047 176.300 -0.261 0.000 1.091 124 D CA -0.022 53.807 54.000 -0.285 0.000 0.840 124 D CB 1.471 42.115 40.800 -0.259 0.000 1.060 124 D HN 0.811 nan 8.370 nan 0.000 0.502 125 T N -0.093 114.496 114.554 0.060 0.000 2.962 125 T HA -0.152 4.246 4.350 0.080 0.000 0.270 125 T C 1.724 176.471 174.700 0.078 0.000 1.088 125 T CA 1.257 63.478 62.100 0.201 0.000 1.127 125 T CB -0.062 68.947 68.868 0.236 0.000 0.883 125 T HN 0.273 nan 8.240 nan 0.000 0.493 126 S N 1.605 117.304 115.700 -0.002 0.000 2.470 126 S HA -0.051 4.467 4.470 0.080 0.000 0.225 126 S C 2.142 176.701 174.600 -0.068 0.000 1.006 126 S CA 0.946 59.131 58.200 -0.025 0.000 0.934 126 S CB -0.759 62.422 63.200 -0.031 0.000 0.778 126 S HN 0.762 nan 8.310 nan 0.000 0.517 127 T N -3.661 110.820 114.554 -0.121 0.000 3.000 127 T HA 0.497 4.895 4.350 0.080 0.000 0.248 127 T C 1.658 176.245 174.700 -0.187 0.000 1.034 127 T CA 0.844 62.842 62.100 -0.169 0.000 1.060 127 T CB -0.171 68.574 68.868 -0.205 0.000 0.983 127 T HN 1.254 nan 8.240 nan 0.000 0.482 128 G N 1.374 110.058 108.800 -0.194 0.000 2.141 128 G HA2 -0.198 3.810 3.960 0.080 0.000 0.242 128 G HA3 -0.198 3.810 3.960 0.080 0.000 0.242 128 G C -0.143 174.619 174.900 -0.230 0.000 0.982 128 G CA 0.132 45.187 45.100 -0.076 0.000 0.662 128 G HN 0.691 nan 8.290 nan 0.000 0.527 129 K N -0.444 119.680 120.400 -0.461 0.000 2.207 129 K HA 0.603 4.971 4.320 0.080 0.000 0.255 129 K C -0.642 175.730 176.600 -0.381 0.000 0.941 129 K CA -1.018 55.131 56.287 -0.229 0.000 0.825 129 K CB 1.702 34.116 32.500 -0.143 0.000 1.119 129 K HN 0.122 nan 8.250 nan 0.000 0.430 130 F N 1.569 121.424 119.950 -0.158 0.000 2.396 130 F HA 0.237 4.807 4.527 0.071 0.000 0.343 130 F C -0.461 175.309 175.800 -0.052 0.000 1.104 130 F CA 0.247 58.171 58.000 -0.127 0.000 1.161 130 F CB 1.095 40.121 39.000 0.044 0.000 1.146 130 F HN 0.277 nan 8.300 nan 0.000 0.522 131 T N 6.262 120.285 114.554 -0.886 0.000 2.840 131 T HA 0.159 4.557 4.350 0.080 0.000 0.287 131 T C -1.025 173.071 174.700 -1.006 0.000 0.991 131 T CA -0.490 61.188 62.100 -0.704 0.000 0.964 131 T CB 0.727 69.391 68.868 -0.339 0.000 0.954 131 T HN 0.868 nan 8.240 nan 0.000 0.438 132 C N 4.998 123.900 119.300 -0.663 0.000 2.648 132 C HA 0.194 4.702 4.460 0.080 0.000 0.406 132 C C 1.601 176.505 174.990 -0.143 0.000 1.406 132 C CA 0.181 59.017 59.018 -0.304 0.000 1.610 132 C CB -1.181 26.570 27.740 0.018 0.000 2.451 132 C HN 0.957 nan 8.230 nan 0.000 0.608 133 K N 3.335 123.690 120.400 -0.075 0.000 2.214 133 K HA 0.137 4.505 4.320 0.080 0.000 0.201 133 K C 0.065 176.693 176.600 0.046 0.000 1.049 133 K CA 0.761 57.033 56.287 -0.026 0.000 0.978 133 K CB 0.277 32.752 32.500 -0.042 0.000 0.842 133 K HN 0.568 nan 8.250 nan 0.000 0.474 134 V N 5.138 125.141 119.914 0.149 0.000 2.311 134 V HA 0.197 4.365 4.120 0.080 0.000 0.275 134 V C -2.344 173.937 176.094 0.312 0.000 1.022 134 V CA -2.094 60.318 62.300 0.186 0.000 0.830 134 V CB 1.006 32.936 31.823 0.178 0.000 1.012 134 V HN 0.112 nan 8.190 nan 0.000 0.452 135 P HA 0.479 nan 4.420 nan 0.000 0.269 135 P C 0.310 177.784 177.300 0.290 0.000 1.215 135 P CA 0.690 63.950 63.100 0.267 0.000 0.780 135 P CB 1.441 33.245 31.700 0.173 0.000 0.898 136 G N 0.540 109.536 108.800 0.327 0.000 2.302 136 G HA2 0.095 4.103 3.960 0.080 0.000 0.276 136 G HA3 0.095 4.103 3.960 0.080 0.000 0.276 136 G C -1.956 173.110 174.900 0.277 0.000 1.316 136 G CA -0.800 44.446 45.100 0.242 0.000 0.988 136 G HN 0.633 nan 8.290 nan 0.000 0.479 137 L N 0.660 121.965 121.223 0.137 0.000 2.281 137 L HA 0.759 5.147 4.340 0.080 0.000 0.285 137 L C -0.944 175.834 176.870 -0.153 0.000 1.074 137 L CA -0.511 54.388 54.840 0.098 0.000 0.817 137 L CB 0.277 42.427 42.059 0.151 0.000 1.168 137 L HN 0.508 nan 8.230 nan 0.000 0.434 138 Y N 4.069 124.300 120.300 -0.114 0.000 2.468 138 Y HA 0.383 4.979 4.550 0.076 0.000 0.342 138 Y C -0.830 174.811 175.900 -0.432 0.000 1.021 138 Y CA -0.271 57.605 58.100 -0.374 0.000 1.079 138 Y CB 1.556 39.688 38.460 -0.547 0.000 1.226 138 Y HN 0.460 nan 8.280 nan 0.000 0.460 139 Y N 3.406 123.248 120.300 -0.762 0.000 2.341 139 Y HA 0.573 5.172 4.550 0.082 0.000 0.337 139 Y C -1.785 173.485 175.900 -1.049 0.000 1.014 139 Y CA -2.003 55.623 58.100 -0.790 0.000 1.111 139 Y CB 0.468 38.380 38.460 -0.912 0.000 1.194 139 Y HN 0.473 nan 8.280 nan 0.000 0.462 140 F N 5.402 124.865 119.950 -0.810 0.000 2.520 140 F HA 0.681 5.252 4.527 0.074 0.000 0.322 140 F C -0.701 174.628 175.800 -0.785 0.000 1.103 140 F CA -1.061 56.543 58.000 -0.660 0.000 0.926 140 F CB 2.017 40.913 39.000 -0.173 0.000 1.154 140 F HN 0.332 nan 8.300 nan 0.000 0.453 141 V N 4.779 124.486 119.914 -0.346 0.000 2.969 141 V HA 0.629 4.797 4.120 0.080 0.000 0.304 141 V C -1.950 174.185 176.094 0.069 0.000 1.192 141 V CA -0.623 61.504 62.300 -0.288 0.000 0.962 141 V CB 2.198 33.744 31.823 -0.461 0.000 1.045 141 V HN 0.664 nan 8.190 nan 0.000 0.428 142 Y N 3.662 123.896 120.300 -0.109 0.000 2.553 142 Y HA 0.794 5.390 4.550 0.076 0.000 0.347 142 Y C -1.002 174.701 175.900 -0.328 0.000 1.019 142 Y CA -0.932 57.149 58.100 -0.031 0.000 1.032 142 Y CB 1.974 40.436 38.460 0.003 0.000 1.284 142 Y HN 0.669 nan 8.280 nan 0.000 0.466 143 H N 2.260 121.423 119.070 0.155 0.000 2.906 143 H HA 0.723 5.325 4.556 0.077 0.000 0.324 143 H C -1.303 174.199 175.328 0.291 0.000 0.973 143 H CA -0.668 55.442 56.048 0.104 0.000 1.321 143 H CB 1.777 31.565 29.762 0.044 0.000 1.535 143 H HN 0.983 nan 8.280 nan 0.000 0.518 144 A N 3.038 126.109 122.820 0.419 0.000 2.304 144 A HA 0.487 4.855 4.320 0.080 0.000 0.314 144 A C -0.113 177.673 177.584 0.337 0.000 1.187 144 A CA -0.659 51.606 52.037 0.380 0.000 0.810 144 A CB 0.950 20.168 19.000 0.363 0.000 1.183 144 A HN 0.546 nan 8.150 nan 0.000 0.487 145 S N 2.976 118.842 115.700 0.277 0.000 2.537 145 S HA 0.610 5.128 4.470 0.080 0.000 0.275 145 S C -0.324 174.438 174.600 0.270 0.000 1.272 145 S CA -0.401 57.943 58.200 0.240 0.000 1.050 145 S CB 0.236 63.525 63.200 0.147 0.000 0.961 145 S HN 0.866 nan 8.310 nan 0.000 0.496 146 H N -0.181 118.923 119.070 0.056 0.000 2.996 146 H HA 0.430 5.033 4.556 0.079 0.000 0.368 146 H C -0.495 174.834 175.328 0.002 0.000 1.185 146 H CA -0.878 55.182 56.048 0.020 0.000 1.160 146 H CB 0.687 30.458 29.762 0.015 0.000 1.820 146 H HN 0.524 nan 8.280 nan 0.000 0.547 147 T N -0.729 113.809 114.554 -0.026 0.000 3.085 147 T HA 0.669 5.067 4.350 0.080 0.000 0.264 147 T C 0.579 175.242 174.700 -0.062 0.000 1.019 147 T CA 0.285 62.337 62.100 -0.080 0.000 0.910 147 T CB 0.085 68.928 68.868 -0.040 0.000 1.059 147 T HN 0.844 nan 8.240 nan 0.000 0.542 148 A N 1.226 124.035 122.820 -0.018 0.000 2.524 148 A HA 0.722 5.090 4.320 0.080 0.000 0.289 148 A C -1.128 176.457 177.584 0.002 0.000 1.248 148 A CA -1.076 50.920 52.037 -0.069 0.000 0.712 148 A CB 0.444 19.350 19.000 -0.157 0.000 1.312 148 A HN 0.156 nan 8.150 nan 0.000 0.441 149 N N -0.166 118.393 118.700 -0.236 0.000 2.356 149 N HA 0.344 5.132 4.740 0.080 0.000 0.252 149 N C -0.914 174.467 175.510 -0.214 0.000 1.241 149 N CA 0.484 53.306 53.050 -0.380 0.000 0.861 149 N CB 0.475 38.236 38.487 -1.209 0.000 1.075 149 N HN 0.619 nan 8.380 nan 0.000 0.461 150 L N 2.797 123.924 121.223 -0.160 0.000 2.476 150 L HA 0.425 4.813 4.340 0.080 0.000 0.269 150 L C -1.522 175.344 176.870 -0.007 0.000 0.965 150 L CA -0.482 54.260 54.840 -0.163 0.000 0.845 150 L CB 1.223 42.996 42.059 -0.477 0.000 1.259 150 L HN 0.537 nan 8.230 nan 0.000 0.403 151 c N 4.426 123.097 118.600 0.117 0.000 2.322 151 c HA 0.809 5.427 4.570 0.080 0.000 0.324 151 c C -0.070 174.056 174.090 0.061 0.000 1.284 151 c CA -0.866 55.536 56.329 0.122 0.000 1.606 151 c CB 1.064 43.660 42.510 0.144 0.000 2.251 151 c HN 0.580 nan 8.230 nan 0.000 0.502 152 V N 5.061 125.009 119.914 0.056 0.000 2.459 152 V HA 0.552 4.720 4.120 0.080 0.000 0.295 152 V C -0.542 175.535 176.094 -0.029 0.000 1.029 152 V CA -0.427 61.837 62.300 -0.062 0.000 0.874 152 V CB 1.431 33.044 31.823 -0.350 0.000 0.985 152 V HN 0.603 nan 8.190 nan 0.000 0.438 153 L N 5.323 126.510 121.223 -0.060 0.000 2.341 153 L HA 0.604 4.992 4.340 0.080 0.000 0.278 153 L C -0.470 176.320 176.870 -0.134 0.000 1.005 153 L CA -0.229 54.553 54.840 -0.096 0.000 0.818 153 L CB 1.580 43.627 42.059 -0.020 0.000 1.259 153 L HN 0.553 nan 8.230 nan 0.000 0.418 154 L N 3.130 124.217 121.223 -0.228 0.000 2.282 154 L HA 0.548 4.936 4.340 0.080 0.000 0.288 154 L C -1.334 175.256 176.870 -0.467 0.000 1.033 154 L CA -0.255 54.424 54.840 -0.269 0.000 0.807 154 L CB 0.739 42.704 42.059 -0.156 0.000 1.209 154 L HN 0.442 nan 8.230 nan 0.000 0.423 155 Y N 4.549 124.449 120.300 -0.667 0.000 2.377 155 Y HA 0.517 5.114 4.550 0.079 0.000 0.339 155 Y C -0.118 175.280 175.900 -0.837 0.000 1.011 155 Y CA -0.536 57.025 58.100 -0.899 0.000 1.093 155 Y CB 1.512 38.995 38.460 -1.628 0.000 1.201 155 Y HN 0.476 nan 8.280 nan 0.000 0.455 156 R N 1.748 121.994 120.500 -0.422 0.000 2.409 156 R HA 0.341 4.729 4.340 0.080 0.000 0.313 156 R C -0.499 175.703 176.300 -0.163 0.000 0.953 156 R CA -0.162 55.775 56.100 -0.272 0.000 0.849 156 R CB 0.895 31.100 30.300 -0.159 0.000 1.171 156 R HN 0.867 nan 8.270 nan 0.000 0.458 157 S N 2.779 118.433 115.700 -0.077 0.000 3.614 157 S HA -0.208 4.310 4.470 0.080 0.000 0.360 157 S C 0.909 175.567 174.600 0.097 0.000 1.023 157 S CA 1.288 59.530 58.200 0.069 0.000 1.114 157 S CB -1.311 61.924 63.200 0.058 0.000 0.907 157 S HN 1.215 nan 8.310 nan 0.000 0.470 158 G N -2.142 106.730 108.800 0.120 0.000 2.195 158 G HA2 -0.251 3.757 3.960 0.080 0.000 0.246 158 G HA3 -0.251 3.757 3.960 0.080 0.000 0.246 158 G C 0.036 175.068 174.900 0.221 0.000 0.984 158 G CA -0.066 45.185 45.100 0.251 0.000 0.633 158 G HN 1.234 nan 8.290 nan 0.000 0.525 159 V N 1.322 121.281 119.914 0.075 0.000 2.417 159 V HA 0.467 4.635 4.120 0.080 0.000 0.291 159 V C 0.708 176.636 176.094 -0.278 0.000 1.024 159 V CA -0.873 61.411 62.300 -0.026 0.000 0.861 159 V CB 1.708 33.498 31.823 -0.056 0.000 0.985 159 V HN 0.365 nan 8.190 nan 0.000 0.436 160 K N 3.255 123.347 120.400 -0.512 0.000 2.436 160 K HA 0.189 4.557 4.320 0.080 0.000 0.282 160 K C 0.515 176.837 176.600 -0.463 0.000 1.044 160 K CA -0.070 55.691 56.287 -0.877 0.000 1.028 160 K CB 0.932 32.978 32.500 -0.757 0.000 0.919 160 K HN 0.543 nan 8.250 nan 0.000 0.474 161 V N 4.314 123.970 119.914 -0.431 0.000 2.492 161 V HA -0.003 4.165 4.120 0.080 0.000 0.241 161 V C 0.253 176.213 176.094 -0.223 0.000 1.041 161 V CA 0.707 62.857 62.300 -0.249 0.000 1.057 161 V CB 0.585 32.300 31.823 -0.181 0.000 0.711 161 V HN 0.714 nan 8.190 nan 0.000 0.468 162 V N -2.992 116.765 119.914 -0.262 0.000 3.048 162 V HA 0.738 4.906 4.120 0.080 0.000 0.303 162 V C -0.973 174.885 176.094 -0.393 0.000 1.214 162 V CA -0.363 61.750 62.300 -0.312 0.000 0.984 162 V CB 1.606 33.336 31.823 -0.155 0.000 1.054 162 V HN 0.100 nan 8.190 nan 0.000 0.430 163 T N 3.686 117.882 114.554 -0.596 0.000 2.861 163 T HA 0.830 5.228 4.350 0.080 0.000 0.287 163 T C -1.211 173.055 174.700 -0.724 0.000 1.003 163 T CA -0.087 61.747 62.100 -0.443 0.000 0.977 163 T CB 1.316 70.032 68.868 -0.254 0.000 0.996 163 T HN 0.583 nan 8.240 nan 0.000 0.448 164 F N 1.065 121.046 119.950 0.051 0.000 2.539 164 F HA 0.554 5.129 4.527 0.080 0.000 0.318 164 F C -0.133 175.715 175.800 0.080 0.000 1.135 164 F CA -0.924 57.119 58.000 0.072 0.000 0.915 164 F CB 1.381 40.447 39.000 0.109 0.000 1.176 164 F HN 0.466 nan 8.300 nan 0.000 0.440 165 c N 1.866 120.594 118.600 0.213 0.000 2.417 165 c HA 0.905 5.523 4.570 0.080 0.000 0.324 165 c C 0.439 174.621 174.090 0.153 0.000 1.240 165 c CA -0.931 55.507 56.329 0.182 0.000 1.632 165 c CB 1.101 43.734 42.510 0.205 0.000 2.241 165 c HN 1.038 nan 8.230 nan 0.000 0.499 166 G N 0.947 109.845 108.800 0.164 0.000 2.590 166 G HA2 0.613 4.621 3.960 0.080 0.000 0.310 166 G HA3 0.613 4.621 3.960 0.080 0.000 0.310 166 G C -1.295 173.856 174.900 0.419 0.000 1.347 166 G CA -0.201 45.045 45.100 0.244 0.000 0.963 166 G HN 0.890 nan 8.290 nan 0.000 0.494 167 H N 0.684 119.819 119.070 0.109 0.000 2.476 167 H HA 0.621 5.224 4.556 0.079 0.000 0.328 167 H C -0.455 174.888 175.328 0.025 0.000 1.073 167 H CA -0.498 55.560 56.048 0.016 0.000 1.229 167 H CB 2.364 32.096 29.762 -0.049 0.000 1.432 167 H HN 0.509 nan 8.280 nan 0.000 0.477 168 T N 1.430 116.033 114.554 0.081 0.000 2.883 168 T HA 0.295 4.693 4.350 0.080 0.000 0.301 168 T C -1.184 173.484 174.700 -0.053 0.000 1.158 168 T CA -0.712 61.381 62.100 -0.012 0.000 1.007 168 T CB 1.746 70.544 68.868 -0.117 0.000 1.186 168 T HN 0.468 nan 8.240 nan 0.000 0.499 169 S N 2.273 117.942 115.700 -0.051 0.000 2.707 169 S HA 0.507 5.025 4.470 0.080 0.000 0.312 169 S C 0.353 174.925 174.600 -0.047 0.000 1.116 169 S CA -0.252 57.916 58.200 -0.053 0.000 1.078 169 S CB -0.043 63.132 63.200 -0.041 0.000 0.997 169 S HN 0.951 nan 8.310 nan 0.000 0.477 170 K N 0.594 120.964 120.400 -0.049 0.000 6.796 170 K HA -0.194 4.174 4.320 0.080 0.000 0.469 170 K C 0.453 177.028 176.600 -0.041 0.000 0.368 170 K CA 2.117 58.382 56.287 -0.037 0.000 1.945 170 K CB -2.413 30.072 32.500 -0.025 0.000 0.693 170 K HN 0.790 nan 8.250 nan 0.000 0.773 171 T N -0.011 114.514 114.554 -0.048 0.000 2.828 171 T HA 0.315 4.713 4.350 0.080 0.000 0.290 171 T C 0.022 174.669 174.700 -0.089 0.000 1.019 171 T CA -0.459 61.609 62.100 -0.052 0.000 1.031 171 T CB 1.376 70.219 68.868 -0.043 0.000 1.001 171 T HN 0.330 nan 8.240 nan 0.000 0.531 172 N N 0.752 119.404 118.700 -0.081 0.000 2.456 172 N HA 0.360 5.148 4.740 0.080 0.000 0.288 172 N C -0.546 174.880 175.510 -0.139 0.000 1.059 172 N CA -0.615 52.368 53.050 -0.113 0.000 0.946 172 N CB 0.779 39.236 38.487 -0.050 0.000 1.150 172 N HN 0.700 nan 8.380 nan 0.000 0.479 173 Q N 0.862 120.509 119.800 -0.254 0.000 2.683 173 Q HA 0.557 4.945 4.340 0.080 0.000 0.302 173 Q C -1.405 174.555 176.000 -0.066 0.000 1.042 173 Q CA -1.159 54.543 55.803 -0.168 0.000 0.773 173 Q CB 1.863 30.502 28.738 -0.166 0.000 1.508 173 Q HN 0.230 nan 8.270 nan 0.000 0.459 174 V N 1.748 121.714 119.914 0.088 0.000 2.409 174 V HA 0.304 4.472 4.120 0.080 0.000 0.291 174 V C -0.588 175.662 176.094 0.260 0.000 1.020 174 V CA -0.843 61.580 62.300 0.206 0.000 0.848 174 V CB 1.531 33.452 31.823 0.163 0.000 0.990 174 V HN 0.625 nan 8.190 nan 0.000 0.430 175 N N 2.907 121.804 118.700 0.328 0.000 2.455 175 N HA 0.361 5.149 4.740 0.080 0.000 0.280 175 N C -0.781 174.766 175.510 0.063 0.000 1.055 175 N CA 0.237 53.418 53.050 0.218 0.000 0.961 175 N CB 1.830 40.410 38.487 0.156 0.000 1.121 175 N HN 0.654 nan 8.380 nan 0.000 0.476 176 S N 1.280 116.853 115.700 -0.212 0.000 2.542 176 S HA 0.905 5.423 4.470 0.080 0.000 0.293 176 S C -0.547 173.419 174.600 -1.057 0.000 1.089 176 S CA -0.496 57.248 58.200 -0.759 0.000 0.961 176 S CB 1.127 64.028 63.200 -0.498 0.000 1.062 176 S HN 0.764 nan 8.310 nan 0.000 0.483 177 G N 0.557 108.391 108.800 -1.610 0.000 2.623 177 G HA2 0.757 4.765 3.960 0.080 0.000 0.290 177 G HA3 0.757 4.765 3.960 0.080 0.000 0.290 177 G C -0.604 173.892 174.900 -0.673 0.000 1.437 177 G CA -0.104 44.264 45.100 -1.219 0.000 0.798 177 G HN 1.197 nan 8.290 nan 0.000 0.488 178 G N -2.133 106.496 108.800 -0.286 0.000 2.387 178 G HA2 0.700 4.708 3.960 0.080 0.000 0.294 178 G HA3 0.700 4.708 3.960 0.080 0.000 0.294 178 G C -1.980 172.982 174.900 0.103 0.000 1.509 178 G CA 0.272 45.316 45.100 -0.092 0.000 0.806 178 G HN 1.855 nan 8.290 nan 0.000 0.546 179 V N 0.010 120.007 119.914 0.138 0.000 3.108 179 V HA 0.627 4.795 4.120 0.080 0.000 0.287 179 V C -1.504 174.756 176.094 0.277 0.000 1.436 179 V CA -0.827 61.604 62.300 0.219 0.000 1.001 179 V CB 1.944 33.878 31.823 0.184 0.000 1.141 179 V HN 0.866 nan 8.190 nan 0.000 0.443 180 L N 5.851 127.224 121.223 0.251 0.000 2.282 180 L HA 0.684 5.072 4.340 0.080 0.000 0.288 180 L C -0.830 176.157 176.870 0.196 0.000 1.033 180 L CA -0.357 54.612 54.840 0.216 0.000 0.807 180 L CB 1.435 43.580 42.059 0.142 0.000 1.209 180 L HN 0.458 nan 8.230 nan 0.000 0.423 181 L N 3.901 125.263 121.223 0.232 0.000 2.431 181 L HA 0.526 4.914 4.340 0.080 0.000 0.266 181 L C -0.294 176.728 176.870 0.254 0.000 0.978 181 L CA -0.588 54.393 54.840 0.234 0.000 0.822 181 L CB 2.454 44.677 42.059 0.272 0.000 1.310 181 L HN 0.537 nan 8.230 nan 0.000 0.409 182 R N 3.811 124.434 120.500 0.206 0.000 2.205 182 R HA 0.563 4.951 4.340 0.080 0.000 0.342 182 R C -1.342 175.087 176.300 0.215 0.000 1.058 182 R CA -0.373 55.857 56.100 0.218 0.000 0.904 182 R CB 0.381 30.781 30.300 0.167 0.000 1.089 182 R HN 0.576 nan 8.270 nan 0.000 0.471 183 L N 4.035 125.426 121.223 0.279 0.000 2.331 183 L HA 0.394 4.782 4.340 0.080 0.000 0.275 183 L C -0.142 176.849 176.870 0.202 0.000 1.022 183 L CA -1.079 53.895 54.840 0.223 0.000 0.812 183 L CB 2.024 44.206 42.059 0.206 0.000 1.257 183 L HN 0.538 nan 8.230 nan 0.000 0.435 184 Q N 0.670 120.557 119.800 0.144 0.000 2.205 184 Q HA 0.404 4.792 4.340 0.080 0.000 0.249 184 Q C -0.659 175.401 176.000 0.100 0.000 0.948 184 Q CA -0.776 55.097 55.803 0.117 0.000 0.895 184 Q CB 1.710 30.500 28.738 0.087 0.000 1.249 184 Q HN 0.296 nan 8.270 nan 0.000 0.458 185 V N 1.843 121.806 119.914 0.082 0.000 2.557 185 V HA 0.173 4.341 4.120 0.080 0.000 0.301 185 V C 1.360 177.468 176.094 0.023 0.000 1.026 185 V CA 2.005 64.335 62.300 0.050 0.000 1.137 185 V CB -0.134 31.712 31.823 0.039 0.000 0.917 185 V HN 1.040 nan 8.190 nan 0.000 0.484 186 G N 3.464 112.258 108.800 -0.010 0.000 2.195 186 G HA2 -0.199 3.809 3.960 0.080 0.000 0.246 186 G HA3 -0.199 3.809 3.960 0.080 0.000 0.246 186 G C 0.103 174.999 174.900 -0.008 0.000 0.984 186 G CA 0.070 45.154 45.100 -0.026 0.000 0.633 186 G HN 0.662 nan 8.290 nan 0.000 0.525 187 E N 1.315 121.530 120.200 0.026 0.000 2.376 187 E HA 0.291 4.689 4.350 0.080 0.000 0.266 187 E C 0.121 176.774 176.600 0.088 0.000 1.009 187 E CA 0.196 56.636 56.400 0.068 0.000 0.902 187 E CB 0.520 30.277 29.700 0.095 0.000 0.972 187 E HN 0.568 nan 8.360 nan 0.000 0.439 188 E N 1.610 121.893 120.200 0.138 0.000 2.249 188 E HA 0.323 4.721 4.350 0.080 0.000 0.280 188 E C -0.917 175.841 176.600 0.263 0.000 1.016 188 E CA -0.517 56.023 56.400 0.234 0.000 0.830 188 E CB 1.767 31.663 29.700 0.327 0.000 1.081 188 E HN 0.109 nan 8.360 nan 0.000 0.395 189 V N 3.735 123.856 119.914 0.345 0.000 2.588 189 V HA 0.551 4.719 4.120 0.080 0.000 0.304 189 V C -1.114 175.177 176.094 0.328 0.000 1.042 189 V CA -0.724 61.630 62.300 0.090 0.000 0.877 189 V CB 0.721 32.372 31.823 -0.287 0.000 0.996 189 V HN 0.762 nan 8.190 nan 0.000 0.425 190 W N 4.204 125.549 121.300 0.074 0.000 3.075 190 W HA 0.844 5.550 4.660 0.076 0.000 0.334 190 W C -2.244 174.268 176.519 -0.012 0.000 1.243 190 W CA -1.190 56.217 57.345 0.103 0.000 1.170 190 W CB 1.038 30.534 29.460 0.061 0.000 1.452 190 W HN 0.395 nan 8.180 nan 0.000 0.572 191 L N 2.716 124.015 121.223 0.127 0.000 2.334 191 L HA 0.903 5.291 4.340 0.080 0.000 0.275 191 L C 0.263 177.277 176.870 0.240 0.000 1.036 191 L CA -1.011 53.807 54.840 -0.037 0.000 0.807 191 L CB 1.272 43.139 42.059 -0.320 0.000 1.231 191 L HN 0.778 nan 8.230 nan 0.000 0.438 192 A N 1.806 124.734 122.820 0.179 0.000 2.532 192 A HA 0.867 5.235 4.320 0.080 0.000 0.290 192 A C -0.838 176.803 177.584 0.095 0.000 1.143 192 A CA -0.557 51.592 52.037 0.187 0.000 0.728 192 A CB 1.969 21.131 19.000 0.271 0.000 1.317 192 A HN 0.476 nan 8.150 nan 0.000 0.414 193 V N -0.641 119.322 119.914 0.081 0.000 2.994 193 V HA 0.746 4.914 4.120 0.080 0.000 0.318 193 V C 0.089 176.239 176.094 0.092 0.000 1.085 193 V CA -0.441 61.909 62.300 0.083 0.000 0.998 193 V CB 1.477 33.365 31.823 0.108 0.000 1.063 193 V HN 1.166 nan 8.190 nan 0.000 0.447 194 N N 0.351 119.104 118.700 0.089 0.000 2.929 194 N HA 0.259 5.047 4.740 0.080 0.000 0.301 194 N C 0.622 176.176 175.510 0.073 0.000 1.344 194 N CA 0.251 53.332 53.050 0.051 0.000 0.726 194 N CB -0.509 37.976 38.487 -0.003 0.000 1.192 194 N HN 0.573 nan 8.380 nan 0.000 0.444 195 D N -1.288 119.105 120.400 -0.011 0.000 2.224 195 D HA -0.042 4.646 4.640 0.080 0.000 0.205 195 D C -0.187 176.243 176.300 0.218 0.000 0.965 195 D CA 0.849 54.874 54.000 0.043 0.000 0.852 195 D CB -0.102 40.626 40.800 -0.121 0.000 0.947 195 D HN 0.445 nan 8.370 nan 0.000 0.494 196 Y N 0.882 121.227 120.300 0.076 0.000 2.535 196 Y HA 0.109 4.706 4.550 0.079 0.000 0.349 196 Y C 0.515 176.418 175.900 0.005 0.000 0.992 196 Y CA -1.001 57.081 58.100 -0.030 0.000 1.248 196 Y CB 0.237 38.664 38.460 -0.056 0.000 1.124 196 Y HN -0.019 nan 8.280 nan 0.000 0.520 197 Y N -0.639 119.734 120.300 0.120 0.000 2.563 197 Y HA 0.311 4.908 4.550 0.078 0.000 0.250 197 Y C -0.312 175.596 175.900 0.012 0.000 1.126 197 Y CA -1.347 56.778 58.100 0.041 0.000 1.231 197 Y CB -0.086 38.387 38.460 0.022 0.000 1.288 197 Y HN 0.358 nan 8.280 nan 0.000 0.537 198 D N 2.119 122.377 120.400 -0.238 0.000 2.425 198 D HA 0.200 4.888 4.640 0.080 0.000 0.247 198 D C 0.322 176.634 176.300 0.020 0.000 1.147 198 D CA 0.489 54.409 54.000 -0.134 0.000 0.879 198 D CB 0.601 41.291 40.800 -0.182 0.000 1.179 198 D HN 0.394 nan 8.370 nan 0.000 0.456 199 M N 3.797 123.425 119.600 0.046 0.000 3.017 199 M HA 0.097 4.625 4.480 0.080 0.000 0.423 199 M C -0.704 175.623 176.300 0.045 0.000 1.395 199 M CA -0.465 54.874 55.300 0.065 0.000 0.816 199 M CB 1.188 33.804 32.600 0.028 0.000 1.440 199 M HN 0.267 nan 8.290 nan 0.000 0.506 200 V N -0.484 119.440 119.914 0.017 0.000 2.322 200 V HA 0.698 4.866 4.120 0.080 0.000 0.258 200 V C 0.554 176.669 176.094 0.035 0.000 1.074 200 V CA -0.516 61.770 62.300 -0.023 0.000 0.909 200 V CB -0.337 31.409 31.823 -0.128 0.000 1.090 200 V HN 0.384 nan 8.190 nan 0.000 0.486 201 G N 4.842 113.684 108.800 0.069 0.000 2.503 201 G HA2 0.544 4.552 3.960 0.080 0.000 0.257 201 G HA3 0.544 4.552 3.960 0.080 0.000 0.257 201 G C 0.066 175.013 174.900 0.078 0.000 1.214 201 G CA -0.658 44.485 45.100 0.072 0.000 0.839 201 G HN 1.215 nan 8.290 nan 0.000 0.559 202 I N -1.161 119.441 120.570 0.054 0.000 3.246 202 I HA 0.199 4.417 4.170 0.080 0.000 0.280 202 I C 0.598 176.752 176.117 0.060 0.000 1.239 202 I CA -0.678 60.656 61.300 0.055 0.000 1.336 202 I CB 0.442 38.459 38.000 0.029 0.000 1.383 202 I HN 0.406 nan 8.210 nan 0.000 0.617 203 Q N 2.150 121.980 119.800 0.050 0.000 2.264 203 Q HA 0.179 4.567 4.340 0.080 0.000 0.296 203 Q C 0.946 176.967 176.000 0.034 0.000 1.103 203 Q CA 1.285 57.111 55.803 0.039 0.000 0.967 203 Q CB 0.145 28.895 28.738 0.021 0.000 1.090 203 Q HN 1.103 nan 8.270 nan 0.000 0.379 204 G N 2.225 111.049 108.800 0.040 0.000 2.179 204 G HA2 -0.233 3.775 3.960 0.080 0.000 0.220 204 G HA3 -0.233 3.775 3.960 0.080 0.000 0.220 204 G C 0.042 174.967 174.900 0.042 0.000 0.990 204 G CA 0.058 45.180 45.100 0.036 0.000 0.646 204 G HN 0.578 nan 8.290 nan 0.000 0.517 205 S N 0.900 116.632 115.700 0.053 0.000 2.552 205 S HA 0.622 5.140 4.470 0.080 0.000 0.314 205 S C -0.816 173.836 174.600 0.088 0.000 1.099 205 S CA -0.631 57.607 58.200 0.063 0.000 1.070 205 S CB 1.100 64.331 63.200 0.053 0.000 0.998 205 S HN 0.293 nan 8.310 nan 0.000 0.474 206 D N 1.832 122.293 120.400 0.103 0.000 2.467 206 D HA 0.521 5.209 4.640 0.080 0.000 0.245 206 D C -0.807 175.600 176.300 0.180 0.000 1.038 206 D CA -0.486 53.592 54.000 0.130 0.000 1.038 206 D CB 2.004 42.876 40.800 0.120 0.000 1.278 206 D HN 0.410 nan 8.370 nan 0.000 0.564 207 S N 0.059 115.893 115.700 0.223 0.000 2.502 207 S HA 0.605 5.123 4.470 0.080 0.000 0.304 207 S C -0.535 174.324 174.600 0.432 0.000 1.097 207 S CA -0.658 57.739 58.200 0.329 0.000 1.045 207 S CB 1.709 65.092 63.200 0.306 0.000 1.019 207 S HN 0.199 nan 8.310 nan 0.000 0.481 208 V N 3.793 123.969 119.914 0.437 0.000 2.789 208 V HA 0.621 4.789 4.120 0.080 0.000 0.311 208 V C -1.394 174.831 176.094 0.219 0.000 1.073 208 V CA -0.763 61.719 62.300 0.303 0.000 0.921 208 V CB 1.892 33.841 31.823 0.210 0.000 1.009 208 V HN 0.813 nan 8.190 nan 0.000 0.426 209 F N 2.597 122.330 119.950 -0.362 0.000 2.518 209 F HA 0.802 5.376 4.527 0.078 0.000 0.323 209 F C -0.109 175.523 175.800 -0.280 0.000 1.129 209 F CA -0.717 57.024 58.000 -0.431 0.000 0.920 209 F CB 2.073 40.443 39.000 -1.049 0.000 1.160 209 F HN 0.438 nan 8.300 nan 0.000 0.440 210 S N 2.599 117.997 115.700 -0.504 0.000 2.548 210 S HA 0.927 5.445 4.470 0.080 0.000 0.286 210 S C -0.530 173.283 174.600 -1.312 0.000 1.098 210 S CA -0.640 57.008 58.200 -0.920 0.000 0.930 210 S CB 1.939 64.927 63.200 -0.354 0.000 1.070 210 S HN 1.057 nan 8.310 nan 0.000 0.480 211 G N 1.600 109.321 108.800 -1.799 0.000 2.746 211 G HA2 0.720 4.728 3.960 0.080 0.000 0.297 211 G HA3 0.720 4.728 3.960 0.080 0.000 0.297 211 G C -1.608 172.846 174.900 -0.742 0.000 1.426 211 G CA -0.734 43.545 45.100 -1.368 0.000 0.989 211 G HN 0.589 nan 8.290 nan 0.000 0.520 212 F N 0.366 120.013 119.950 -0.506 0.000 2.608 212 F HA 0.697 5.268 4.527 0.074 0.000 0.309 212 F C -0.866 174.682 175.800 -0.420 0.000 1.103 212 F CA -1.707 56.119 58.000 -0.291 0.000 0.954 212 F CB 1.660 40.517 39.000 -0.239 0.000 1.267 212 F HN 0.486 nan 8.300 nan 0.000 0.444 213 L N 3.673 124.677 121.223 -0.365 0.000 2.462 213 L HA 0.319 4.707 4.340 0.080 0.000 0.272 213 L C -0.467 176.181 176.870 -0.370 0.000 1.166 213 L CA 0.381 54.735 54.840 -0.810 0.000 0.880 213 L CB 0.651 42.315 42.059 -0.657 0.000 1.142 213 L HN 0.977 nan 8.230 nan 0.000 0.473 214 L N 4.155 125.089 121.223 -0.481 0.000 2.435 214 L HA 0.283 4.671 4.340 0.080 0.000 0.195 214 L C -0.367 176.172 176.870 -0.551 0.000 1.072 214 L CA 0.108 54.599 54.840 -0.583 0.000 0.833 214 L CB 0.105 41.603 42.059 -0.935 0.000 1.081 214 L HN 0.442 nan 8.230 nan 0.000 0.485 215 F N 0.644 120.545 119.950 -0.081 0.000 2.500 215 F HA 0.431 5.008 4.527 0.083 0.000 0.349 215 F C -2.433 173.353 175.800 -0.022 0.000 1.127 215 F CA -3.566 54.413 58.000 -0.035 0.000 0.998 215 F CB 0.152 39.145 39.000 -0.012 0.000 1.237 215 F HN -0.239 nan 8.300 nan 0.000 0.439 216 P HA 0.294 nan 4.420 nan 0.000 0.275 216 P C -0.986 176.401 177.300 0.144 0.000 1.227 216 P CA -0.053 63.127 63.100 0.133 0.000 0.781 216 P CB 0.976 32.758 31.700 0.136 0.000 0.906 217 D N 0.000 120.485 120.400 0.142 0.000 6.856 217 D HA 0.000 4.688 4.640 0.080 0.000 0.175 217 D CA 0.000 54.072 54.000 0.120 0.000 0.868 217 D CB 0.000 40.865 40.800 0.109 0.000 0.688 217 D HN 0.000 nan 8.370 nan 0.000 0.683