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 2woa_1_C DATA FIRST_RESID 105 DATA SEQUENCE MGPVWRKHYI TYRINNYTPD MNREDVDYAI RKAFQVWSNV TPLKFSKINT DATA SEQUENCE GMADILVVFA RGAHGDFHAF DGKGGILAHA FGPGSGIGGD AHFDEDEFWT DATA SEQUENCE THSGGTNLFL TAVHEIGHSL GLGHSSDPKA VMFPTYKYVD INTFRLSADD DATA SEQUENCE IRGIQSLYGD PKE 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 105 M HA 0.000 nan 4.480 nan 0.000 0.227 105 M C 0.000 176.260 176.300 -0.067 0.000 1.140 105 M CA 0.000 55.267 55.300 -0.056 0.000 0.988 105 M CB 0.000 32.565 32.600 -0.059 0.000 1.302 106 G N 2.880 111.637 108.800 -0.072 0.000 2.716 106 G HA2 0.548 4.508 3.960 0.001 0.000 0.251 106 G HA3 0.548 4.508 3.960 0.001 0.000 0.251 106 G C -2.337 172.505 174.900 -0.096 0.000 1.224 106 G CA -0.740 44.312 45.100 -0.081 0.000 0.891 106 G HN 0.613 nan 8.290 nan 0.000 0.561 107 P HA 0.266 nan 4.420 nan 0.000 0.268 107 P C -0.124 177.096 177.300 -0.132 0.000 1.208 107 P CA -0.063 62.961 63.100 -0.126 0.000 0.777 107 P CB 1.068 32.676 31.700 -0.154 0.000 0.875 108 V N -2.152 117.688 119.914 -0.123 0.000 3.078 108 V HA 0.521 4.641 4.120 0.001 0.000 0.311 108 V C -0.842 175.268 176.094 0.027 0.000 1.138 108 V CA -1.422 60.848 62.300 -0.051 0.000 1.007 108 V CB 1.297 32.996 31.823 -0.207 0.000 1.045 108 V HN 0.407 nan 8.190 nan 0.000 0.432 109 W N 1.243 122.733 121.300 0.316 0.000 2.223 109 W HA 0.469 5.130 4.660 0.001 0.000 0.334 109 W C 1.323 177.982 176.519 0.234 0.000 1.334 109 W CA -0.001 57.499 57.345 0.259 0.000 1.246 109 W CB 0.426 30.036 29.460 0.251 0.000 1.184 109 W HN 0.548 nan 8.180 nan 0.000 0.563 110 R N 2.434 123.136 120.500 0.337 0.000 2.515 110 R HA 0.116 4.457 4.340 0.001 0.000 0.294 110 R C -0.222 176.165 176.300 0.144 0.000 1.021 110 R CA -0.063 56.149 56.100 0.186 0.000 1.081 110 R CB -0.146 30.208 30.300 0.091 0.000 1.263 110 R HN 0.427 nan 8.270 nan 0.000 0.557 111 K N -2.472 118.056 120.400 0.213 0.000 2.578 111 K HA 0.297 4.617 4.320 0.001 0.000 0.287 111 K C -0.509 176.180 176.600 0.148 0.000 1.010 111 K CA -0.921 55.414 56.287 0.081 0.000 0.889 111 K CB 1.087 33.664 32.500 0.129 0.000 1.514 111 K HN -0.048 nan 8.250 nan 0.000 0.424 112 H N -1.130 117.951 119.070 0.019 0.000 2.729 112 H HA 0.161 4.718 4.556 0.001 0.000 0.263 112 H C -0.473 174.610 175.328 -0.409 0.000 0.961 112 H CA -0.292 55.641 56.048 -0.190 0.000 1.217 112 H CB 0.457 30.099 29.762 -0.200 0.000 1.447 112 H HN 0.314 nan 8.280 nan 0.000 0.496 113 Y N 1.695 121.956 120.300 -0.065 0.000 2.452 113 Y HA 0.274 4.824 4.550 0.001 0.000 0.348 113 Y C -0.233 175.555 175.900 -0.187 0.000 0.985 113 Y CA -0.229 57.784 58.100 -0.145 0.000 1.214 113 Y CB 0.448 38.859 38.460 -0.082 0.000 1.136 113 Y HN 0.011 nan 8.280 nan 0.000 0.523 114 I N 3.459 123.901 120.570 -0.213 0.000 2.465 114 I HA 0.330 4.500 4.170 0.001 0.000 0.291 114 I C -0.220 175.855 176.117 -0.069 0.000 1.014 114 I CA -0.826 60.341 61.300 -0.221 0.000 1.093 114 I CB 2.186 39.914 38.000 -0.455 0.000 1.267 114 I HN 0.498 nan 8.210 nan 0.000 0.431 115 T N 2.572 117.100 114.554 -0.043 0.000 2.902 115 T HA 0.675 5.026 4.350 0.001 0.000 0.283 115 T C -0.736 173.977 174.700 0.022 0.000 1.009 115 T CA -0.527 61.554 62.100 -0.032 0.000 1.051 115 T CB 1.499 70.346 68.868 -0.034 0.000 0.999 115 T HN 0.519 nan 8.240 nan 0.000 0.474 116 Y N -0.315 119.909 120.300 -0.127 0.000 2.581 116 Y HA 0.826 5.377 4.550 0.001 0.000 0.345 116 Y C -0.674 175.219 175.900 -0.012 0.000 1.036 116 Y CA -1.608 56.444 58.100 -0.080 0.000 1.042 116 Y CB 1.789 40.129 38.460 -0.200 0.000 1.289 116 Y HN 0.978 nan 8.280 nan 0.000 0.471 117 R N 2.971 123.553 120.500 0.137 0.000 2.564 117 R HA 0.582 4.922 4.340 0.001 0.000 0.284 117 R C -1.960 174.445 176.300 0.175 0.000 1.031 117 R CA -0.728 55.408 56.100 0.059 0.000 0.904 117 R CB 1.567 31.899 30.300 0.052 0.000 1.199 117 R HN 0.950 nan 8.270 nan 0.000 0.443 118 I N 4.831 125.480 120.570 0.131 0.000 2.308 118 I HA 0.008 4.179 4.170 0.001 0.000 0.293 118 I C 1.098 177.236 176.117 0.035 0.000 1.078 118 I CA -0.231 61.095 61.300 0.044 0.000 1.292 118 I CB 0.978 38.899 38.000 -0.132 0.000 1.423 118 I HN 0.784 nan 8.210 nan 0.000 0.493 119 N N 5.997 124.737 118.700 0.067 0.000 2.025 119 N HA -0.167 4.573 4.740 0.001 0.000 0.194 119 N C 0.302 175.879 175.510 0.111 0.000 1.044 119 N CA 1.578 54.685 53.050 0.095 0.000 0.851 119 N CB 0.254 38.802 38.487 0.102 0.000 1.036 119 N HN 0.794 nan 8.380 nan 0.000 0.422 120 N N -2.460 116.298 118.700 0.097 0.000 2.853 120 N HA 0.126 4.866 4.740 0.001 0.000 0.258 120 N C -1.818 173.760 175.510 0.114 0.000 1.444 120 N CA -0.563 52.592 53.050 0.174 0.000 0.837 120 N CB 0.663 39.256 38.487 0.177 0.000 1.489 120 N HN 0.006 nan 8.380 nan 0.000 0.529 121 Y N -0.577 119.763 120.300 0.068 0.000 2.409 121 Y HA 0.374 4.924 4.550 0.001 0.000 0.343 121 Y C 0.784 176.470 175.900 -0.357 0.000 0.973 121 Y CA -0.590 57.435 58.100 -0.125 0.000 1.064 121 Y CB 2.120 40.532 38.460 -0.081 0.000 1.207 121 Y HN 0.586 nan 8.280 nan 0.000 0.452 122 T N 4.764 118.845 114.554 -0.788 0.000 2.919 122 T HA 0.133 4.483 4.350 0.001 0.000 0.302 122 T C -1.606 172.970 174.700 -0.208 0.000 1.031 122 T CA -1.418 60.309 62.100 -0.621 0.000 1.127 122 T CB 0.644 68.906 68.868 -1.011 0.000 0.952 122 T HN 0.504 nan 8.240 nan 0.000 0.540 123 P HA 0.151 nan 4.420 nan 0.000 0.249 123 P C 0.399 177.713 177.300 0.024 0.000 1.229 123 P CA 0.205 63.300 63.100 -0.007 0.000 0.788 123 P CB 0.295 32.012 31.700 0.027 0.000 1.072 124 D N -0.240 120.175 120.400 0.024 0.000 2.269 124 D HA 0.020 4.661 4.640 0.001 0.000 0.208 124 D C 1.031 177.316 176.300 -0.025 0.000 0.963 124 D CA 1.169 55.199 54.000 0.050 0.000 0.864 124 D CB 0.022 40.802 40.800 -0.033 0.000 0.936 124 D HN 0.298 nan 8.370 nan 0.000 0.505 125 M N 0.222 119.797 119.600 -0.042 0.000 2.550 125 M HA 0.204 4.685 4.480 0.001 0.000 0.292 125 M C -0.605 175.687 176.300 -0.013 0.000 1.221 125 M CA -1.149 54.135 55.300 -0.027 0.000 0.873 125 M CB 2.509 35.091 32.600 -0.030 0.000 1.727 125 M HN -0.250 nan 8.290 nan 0.000 0.459 126 N N 0.774 119.473 118.700 -0.001 0.000 2.354 126 N HA 0.225 4.965 4.740 0.001 0.000 0.246 126 N C 0.212 175.716 175.510 -0.009 0.000 1.285 126 N CA -0.164 52.877 53.050 -0.015 0.000 0.925 126 N CB 0.662 39.139 38.487 -0.017 0.000 1.174 126 N HN 0.584 nan 8.380 nan 0.000 0.478 127 R N -0.276 120.174 120.500 -0.083 0.000 2.091 127 R HA -0.186 4.155 4.340 0.001 0.000 0.238 127 R C 1.747 178.069 176.300 0.036 0.000 1.136 127 R CA 1.794 57.803 56.100 -0.153 0.000 0.959 127 R CB -0.331 29.703 30.300 -0.443 0.000 0.856 127 R HN 0.838 nan 8.270 nan 0.000 0.437 128 E N 0.650 120.860 120.200 0.017 0.000 2.077 128 E HA -0.212 4.139 4.350 0.001 0.000 0.193 128 E C 1.094 177.766 176.600 0.121 0.000 0.989 128 E CA 1.614 58.053 56.400 0.066 0.000 0.800 128 E CB 0.091 29.802 29.700 0.020 0.000 0.746 128 E HN 0.225 nan 8.360 nan 0.000 0.452 129 D N -0.242 120.214 120.400 0.093 0.000 2.178 129 D HA -0.117 4.523 4.640 0.001 0.000 0.202 129 D C 1.966 178.360 176.300 0.157 0.000 0.974 129 D CA 0.725 54.795 54.000 0.117 0.000 0.841 129 D CB -0.011 40.828 40.800 0.065 0.000 0.953 129 D HN 0.106 nan 8.370 nan 0.000 0.478 130 V N 1.218 121.228 119.914 0.160 0.000 2.307 130 V HA -0.193 3.928 4.120 0.001 0.000 0.245 130 V C 1.856 178.069 176.094 0.199 0.000 1.045 130 V CA 1.559 63.956 62.300 0.161 0.000 1.024 130 V CB -0.374 31.578 31.823 0.215 0.000 0.651 130 V HN 0.052 nan 8.190 nan 0.000 0.449 131 D N -0.809 119.765 120.400 0.291 0.000 2.116 131 D HA -0.233 4.407 4.640 0.001 0.000 0.193 131 D C 1.934 178.380 176.300 0.243 0.000 0.998 131 D CA 1.753 55.924 54.000 0.285 0.000 0.836 131 D CB -0.338 40.631 40.800 0.282 0.000 0.951 131 D HN 0.575 nan 8.370 nan 0.000 0.449 132 Y N 1.161 121.523 120.300 0.103 0.000 2.181 132 Y HA -0.131 4.419 4.550 0.001 0.000 0.288 132 Y C 2.200 178.133 175.900 0.055 0.000 1.146 132 Y CA 1.672 59.811 58.100 0.066 0.000 1.164 132 Y CB -0.327 38.147 38.460 0.024 0.000 0.982 132 Y HN -0.046 nan 8.280 nan 0.000 0.515 133 A N 0.202 123.048 122.820 0.044 0.000 1.930 133 A HA -0.099 4.221 4.320 0.001 0.000 0.217 133 A C 2.127 179.705 177.584 -0.011 0.000 1.175 133 A CA 1.634 53.670 52.037 -0.001 0.000 0.627 133 A CB -0.789 18.249 19.000 0.063 0.000 0.815 133 A HN 0.465 nan 8.150 nan 0.000 0.443 134 I N -0.388 120.165 120.570 -0.028 0.000 2.163 134 I HA -0.176 3.994 4.170 0.001 0.000 0.240 134 I C 2.507 178.624 176.117 -0.001 0.000 1.081 134 I CA 1.613 62.863 61.300 -0.085 0.000 1.353 134 I CB -1.329 36.652 38.000 -0.031 0.000 1.054 134 I HN 0.429 nan 8.210 nan 0.000 0.407 135 R N 1.272 121.829 120.500 0.095 0.000 2.112 135 R HA -0.219 4.121 4.340 0.001 0.000 0.242 135 R C 2.302 178.629 176.300 0.045 0.000 1.137 135 R CA 1.784 57.966 56.100 0.136 0.000 0.944 135 R CB 0.002 30.376 30.300 0.124 0.000 0.857 135 R HN 0.177 nan 8.270 nan 0.000 0.435 136 K N 0.006 120.338 120.400 -0.114 0.000 2.097 136 K HA -0.095 4.225 4.320 0.001 0.000 0.206 136 K C 1.983 178.688 176.600 0.175 0.000 1.049 136 K CA 1.382 57.619 56.287 -0.084 0.000 0.933 136 K CB -0.447 31.789 32.500 -0.440 0.000 0.717 136 K HN 0.329 nan 8.250 nan 0.000 0.442 137 A N 0.600 123.478 122.820 0.097 0.000 1.902 137 A HA -0.117 4.203 4.320 0.001 0.000 0.217 137 A C 2.096 179.557 177.584 -0.205 0.000 1.181 137 A CA 1.184 53.111 52.037 -0.183 0.000 0.623 137 A CB -0.683 18.079 19.000 -0.395 0.000 0.818 137 A HN 0.178 nan 8.150 nan 0.000 0.443 138 F N -0.115 119.722 119.950 -0.187 0.000 2.186 138 F HA -0.157 4.370 4.527 0.001 0.000 0.299 138 F C 2.599 178.409 175.800 0.017 0.000 1.090 138 F CA 1.726 59.553 58.000 -0.288 0.000 1.307 138 F CB -0.443 38.230 39.000 -0.545 0.000 1.019 138 F HN 0.341 nan 8.300 nan 0.000 0.489 139 Q N 0.278 120.208 119.800 0.217 0.000 2.181 139 Q HA -0.173 4.167 4.340 0.001 0.000 0.205 139 Q C 2.211 178.279 176.000 0.114 0.000 0.980 139 Q CA 1.536 57.447 55.803 0.181 0.000 0.862 139 Q CB -0.152 28.651 28.738 0.109 0.000 0.905 139 Q HN 0.292 nan 8.270 nan 0.000 0.429 140 V N -0.390 119.536 119.914 0.019 0.000 2.392 140 V HA -0.261 3.859 4.120 0.001 0.000 0.249 140 V C 1.426 177.393 176.094 -0.212 0.000 1.059 140 V CA 1.981 64.195 62.300 -0.144 0.000 1.051 140 V CB -0.536 31.092 31.823 -0.324 0.000 0.658 140 V HN 0.515 nan 8.190 nan 0.000 0.455 141 W N -0.009 121.338 121.300 0.079 0.000 2.576 141 W HA -0.041 4.619 4.660 0.000 0.000 0.275 141 W C 2.787 179.395 176.519 0.149 0.000 1.241 141 W CA 0.843 58.248 57.345 0.100 0.000 1.328 141 W CB -0.396 29.114 29.460 0.083 0.000 1.092 141 W HN 0.285 nan 8.180 nan 0.000 0.586 142 S N 0.041 116.003 115.700 0.436 0.000 2.428 142 S HA -0.141 4.329 4.470 0.001 0.000 0.230 142 S C 1.550 176.209 174.600 0.099 0.000 1.014 142 S CA 1.018 59.355 58.200 0.227 0.000 0.957 142 S CB -0.624 62.701 63.200 0.208 0.000 0.784 142 S HN 0.173 nan 8.310 nan 0.000 0.499 143 N N 2.086 120.844 118.700 0.096 0.000 2.205 143 N HA -0.064 4.676 4.740 0.001 0.000 0.186 143 N C 1.553 177.082 175.510 0.031 0.000 1.015 143 N CA 1.647 54.722 53.050 0.042 0.000 0.862 143 N CB -0.414 38.084 38.487 0.019 0.000 0.986 143 N HN 0.666 nan 8.380 nan 0.000 0.429 144 V N -2.799 117.150 119.914 0.058 0.000 3.271 144 V HA 0.370 4.490 4.120 0.001 0.000 0.327 144 V C 0.417 176.558 176.094 0.077 0.000 1.389 144 V CA 0.073 62.409 62.300 0.060 0.000 1.156 144 V CB -0.374 31.485 31.823 0.060 0.000 1.103 144 V HN 0.219 nan 8.190 nan 0.000 0.453 145 T N -3.667 110.915 114.554 0.046 0.000 2.754 145 T HA 0.572 4.923 4.350 0.001 0.000 0.296 145 T C -2.815 171.813 174.700 -0.120 0.000 1.205 145 T CA -0.804 61.291 62.100 -0.008 0.000 1.009 145 T CB 1.661 70.528 68.868 -0.003 0.000 1.368 145 T HN -0.014 nan 8.240 nan 0.000 0.509 146 P HA 0.296 nan 4.420 nan 0.000 0.257 146 P C 0.123 177.121 177.300 -0.503 0.000 1.281 146 P CA -0.222 62.672 63.100 -0.344 0.000 0.826 146 P CB -0.070 31.377 31.700 -0.421 0.000 1.237 147 L N 0.503 121.412 121.223 -0.523 0.000 2.426 147 L HA 0.229 4.569 4.340 0.001 0.000 0.271 147 L C 0.972 177.379 176.870 -0.772 0.000 1.169 147 L CA 0.175 54.594 54.840 -0.701 0.000 0.836 147 L CB 0.286 41.879 42.059 -0.777 0.000 1.112 147 L HN -0.201 nan 8.230 nan 0.000 0.465 148 K N 3.262 123.093 120.400 -0.950 0.000 2.324 148 K HA 0.547 4.867 4.320 0.001 0.000 0.253 148 K C -1.322 174.773 176.600 -0.843 0.000 0.932 148 K CA -0.538 55.296 56.287 -0.755 0.000 0.799 148 K CB 2.318 34.379 32.500 -0.732 0.000 1.154 148 K HN 0.190 nan 8.250 nan 0.000 0.425 149 F N 0.317 120.184 119.950 -0.139 0.000 2.493 149 F HA 0.359 4.886 4.527 0.001 0.000 0.329 149 F C 0.309 176.073 175.800 -0.061 0.000 1.126 149 F CA -0.615 57.281 58.000 -0.173 0.000 0.937 149 F CB 2.106 40.882 39.000 -0.374 0.000 1.146 149 F HN 0.179 nan 8.300 nan 0.000 0.442 150 S N 2.192 117.939 115.700 0.078 0.000 2.521 150 S HA 0.380 4.850 4.470 0.001 0.000 0.295 150 S C -0.765 173.662 174.600 -0.288 0.000 1.098 150 S CA -1.048 57.139 58.200 -0.022 0.000 0.999 150 S CB 1.824 65.021 63.200 -0.005 0.000 1.034 150 S HN 0.562 nan 8.310 nan 0.000 0.483 151 K N 3.863 124.002 120.400 -0.434 0.000 2.297 151 K HA 0.461 4.781 4.320 0.001 0.000 0.286 151 K C -0.403 175.968 176.600 -0.381 0.000 1.053 151 K CA -0.393 55.406 56.287 -0.813 0.000 0.940 151 K CB 0.137 32.279 32.500 -0.596 0.000 1.019 151 K HN 0.724 nan 8.250 nan 0.000 0.475 152 I N 1.124 121.491 120.570 -0.338 0.000 2.693 152 I HA 0.398 4.568 4.170 0.001 0.000 0.303 152 I C -0.238 175.822 176.117 -0.094 0.000 1.025 152 I CA -0.957 60.251 61.300 -0.154 0.000 1.086 152 I CB 2.041 39.981 38.000 -0.100 0.000 1.268 152 I HN 0.504 nan 8.210 nan 0.000 0.440 153 N N 1.657 120.334 118.700 -0.038 0.000 2.227 153 N HA 0.115 4.855 4.740 0.001 0.000 0.196 153 N C -0.035 175.485 175.510 0.017 0.000 1.142 153 N CA 0.499 53.552 53.050 0.004 0.000 0.887 153 N CB 0.823 39.319 38.487 0.016 0.000 1.022 153 N HN 0.911 nan 8.380 nan 0.000 0.500 154 T N -3.301 111.257 114.554 0.007 0.000 2.864 154 T HA 0.725 5.075 4.350 0.001 0.000 0.299 154 T C 0.350 175.057 174.700 0.013 0.000 1.166 154 T CA -0.279 61.831 62.100 0.016 0.000 1.007 154 T CB 2.521 71.397 68.868 0.013 0.000 1.219 154 T HN 0.236 nan 8.240 nan 0.000 0.506 155 G N 0.644 109.456 108.800 0.020 0.000 2.760 155 G HA2 -0.037 3.923 3.960 0.001 0.000 0.246 155 G HA3 -0.037 3.923 3.960 0.001 0.000 0.246 155 G C -0.404 174.515 174.900 0.031 0.000 1.359 155 G CA -0.289 44.824 45.100 0.022 0.000 0.861 155 G HN 1.174 nan 8.290 nan 0.000 0.541 156 M N 1.085 120.706 119.600 0.037 0.000 2.146 156 M HA 0.611 5.092 4.480 0.001 0.000 0.357 156 M C 0.654 176.989 176.300 0.058 0.000 1.261 156 M CA -0.068 55.263 55.300 0.052 0.000 1.106 156 M CB 0.582 33.215 32.600 0.055 0.000 1.612 156 M HN 1.540 nan 8.290 nan 0.000 0.470 157 A N 4.036 126.901 122.820 0.075 0.000 2.303 157 A HA 0.302 4.622 4.320 0.001 0.000 0.317 157 A C 0.486 178.151 177.584 0.135 0.000 1.149 157 A CA -0.722 51.364 52.037 0.082 0.000 0.822 157 A CB 0.497 19.545 19.000 0.080 0.000 1.131 157 A HN 0.950 nan 8.150 nan 0.000 0.493 158 D N 0.655 121.138 120.400 0.138 0.000 2.123 158 D HA -0.091 4.549 4.640 0.001 0.000 0.196 158 D C 0.229 176.727 176.300 0.329 0.000 0.992 158 D CA 1.805 55.947 54.000 0.237 0.000 0.833 158 D CB 0.067 40.922 40.800 0.091 0.000 0.954 158 D HN 0.535 nan 8.370 nan 0.000 0.455 159 I N 0.965 121.683 120.570 0.246 0.000 2.436 159 I HA 0.178 4.348 4.170 0.001 0.000 0.289 159 I C -0.930 175.364 176.117 0.295 0.000 1.010 159 I CA -0.873 60.614 61.300 0.312 0.000 1.098 159 I CB 2.572 40.761 38.000 0.315 0.000 1.266 159 I HN -0.190 nan 8.210 nan 0.000 0.434 160 L N 8.345 129.739 121.223 0.286 0.000 2.287 160 L HA 0.520 4.861 4.340 0.001 0.000 0.287 160 L C -0.625 176.419 176.870 0.290 0.000 1.022 160 L CA -0.399 54.600 54.840 0.264 0.000 0.814 160 L CB 1.568 43.769 42.059 0.237 0.000 1.217 160 L HN 0.267 nan 8.230 nan 0.000 0.420 161 V N 6.070 126.135 119.914 0.252 0.000 2.407 161 V HA 0.574 4.694 4.120 0.001 0.000 0.278 161 V C -0.181 175.983 176.094 0.117 0.000 1.037 161 V CA -0.484 61.937 62.300 0.200 0.000 0.900 161 V CB 1.496 33.403 31.823 0.139 0.000 0.983 161 V HN 0.540 nan 8.190 nan 0.000 0.459 162 V N 5.073 125.057 119.914 0.116 0.000 2.789 162 V HA 0.538 4.659 4.120 0.001 0.000 0.311 162 V C -0.939 175.092 176.094 -0.105 0.000 1.073 162 V CA -0.666 61.651 62.300 0.028 0.000 0.921 162 V CB 2.151 33.950 31.823 -0.040 0.000 1.009 162 V HN 0.658 nan 8.190 nan 0.000 0.426 163 F N 2.749 122.719 119.950 0.033 0.000 2.411 163 F HA 0.828 5.355 4.527 0.001 0.000 0.352 163 F C 0.472 176.287 175.800 0.025 0.000 1.123 163 F CA -0.207 57.812 58.000 0.031 0.000 1.044 163 F CB 1.820 40.802 39.000 -0.030 0.000 1.135 163 F HN 0.630 nan 8.300 nan 0.000 0.461 164 A N 4.290 127.210 122.820 0.166 0.000 2.572 164 A HA 0.917 5.237 4.320 0.001 0.000 0.295 164 A C -1.061 176.626 177.584 0.172 0.000 1.072 164 A CA -1.041 51.031 52.037 0.058 0.000 0.691 164 A CB 1.900 20.694 19.000 -0.342 0.000 1.291 164 A HN 0.841 nan 8.150 nan 0.000 0.404 165 R N 0.709 121.320 120.500 0.186 0.000 2.888 165 R HA 0.829 5.169 4.340 0.001 0.000 0.266 165 R C 0.619 177.096 176.300 0.294 0.000 1.020 165 R CA -0.145 56.103 56.100 0.247 0.000 0.963 165 R CB 0.831 31.230 30.300 0.165 0.000 1.197 165 R HN 2.327 nan 8.270 nan 0.000 0.481 166 G N 0.778 109.762 108.800 0.307 0.000 2.582 166 G HA2 -0.238 3.722 3.960 0.001 0.000 0.300 166 G HA3 -0.238 3.722 3.960 0.001 0.000 0.300 166 G C -0.045 175.041 174.900 0.311 0.000 1.300 166 G CA 0.111 45.360 45.100 0.249 0.000 0.959 166 G HN 1.076 nan 8.290 nan 0.000 0.548 167 A N 0.816 123.730 122.820 0.158 0.000 2.450 167 A HA 0.563 4.884 4.320 0.001 0.000 0.255 167 A C 0.816 178.494 177.584 0.157 0.000 1.096 167 A CA 1.032 53.106 52.037 0.063 0.000 0.778 167 A CB -0.126 18.864 19.000 -0.016 0.000 1.031 167 A HN 1.856 nan 8.150 nan 0.000 0.494 168 H N 1.590 120.676 119.070 0.027 0.000 3.043 168 H HA 0.369 4.925 4.556 0.001 0.000 0.244 168 H C 0.661 176.013 175.328 0.040 0.000 1.199 168 H CA 0.241 56.314 56.048 0.042 0.000 0.956 168 H CB -0.407 29.390 29.762 0.058 0.000 2.305 168 H HN 1.587 nan 8.280 nan 0.000 0.665 169 G N 1.547 110.272 108.800 -0.125 0.000 2.159 169 G HA2 -0.266 3.695 3.960 0.001 0.000 0.227 169 G HA3 -0.266 3.695 3.960 0.001 0.000 0.227 169 G C -0.278 174.581 174.900 -0.069 0.000 0.986 169 G CA 0.377 45.439 45.100 -0.063 0.000 0.651 169 G HN 0.759 nan 8.290 nan 0.000 0.523 170 D N -0.847 119.473 120.400 -0.133 0.000 2.898 170 D HA 0.540 5.180 4.640 0.001 0.000 0.266 170 D C 1.600 177.933 176.300 0.055 0.000 1.173 170 D CA -0.402 53.599 54.000 0.002 0.000 1.078 170 D CB -0.540 40.357 40.800 0.162 0.000 1.326 170 D HN 0.492 nan 8.370 nan 0.000 0.622 171 F N -0.846 119.060 119.950 -0.074 0.000 2.216 171 F HA 0.066 4.594 4.527 0.001 0.000 0.300 171 F C 0.901 176.696 175.800 -0.007 0.000 1.085 171 F CA 0.721 58.700 58.000 -0.034 0.000 1.326 171 F CB -0.052 38.959 39.000 0.018 0.000 1.027 171 F HN 0.239 nan 8.300 nan 0.000 0.497 172 H N 0.593 119.022 119.070 -1.069 0.000 3.017 172 H HA 0.514 5.071 4.556 0.001 0.000 0.340 172 H C -0.766 174.247 175.328 -0.526 0.000 1.014 172 H CA -0.765 54.682 56.048 -1.002 0.000 1.341 172 H CB 1.784 30.605 29.762 -1.568 0.000 1.739 172 H HN 0.274 nan 8.280 nan 0.000 0.506 173 A N 4.067 126.560 122.820 -0.546 0.000 2.507 173 A HA 0.216 4.537 4.320 0.001 0.000 0.235 173 A C -0.335 177.265 177.584 0.026 0.000 1.070 173 A CA 0.094 52.000 52.037 -0.219 0.000 0.768 173 A CB -0.062 18.822 19.000 -0.193 0.000 1.011 173 A HN 0.424 nan 8.150 nan 0.000 0.502 174 F N 0.227 120.347 119.950 0.283 0.000 2.403 174 F HA 0.259 4.786 4.527 0.001 0.000 0.320 174 F C 1.298 177.177 175.800 0.132 0.000 1.176 174 F CA 0.102 58.230 58.000 0.213 0.000 1.206 174 F CB 0.852 39.942 39.000 0.149 0.000 1.235 174 F HN 0.670 nan 8.300 nan 0.000 0.565 175 D N -0.797 119.823 120.400 0.367 0.000 2.462 175 D HA 0.366 5.007 4.640 0.001 0.000 0.221 175 D C 0.714 177.088 176.300 0.124 0.000 1.173 175 D CA 0.293 54.415 54.000 0.202 0.000 0.831 175 D CB -0.064 40.848 40.800 0.186 0.000 1.001 175 D HN 0.755 nan 8.370 nan 0.000 0.499 176 G N 0.810 109.678 108.800 0.114 0.000 2.760 176 G HA2 -0.250 3.710 3.960 0.001 0.000 0.246 176 G HA3 -0.250 3.710 3.960 0.001 0.000 0.246 176 G C -0.507 174.395 174.900 0.004 0.000 1.359 176 G CA -0.546 44.586 45.100 0.052 0.000 0.861 176 G HN 0.494 nan 8.290 nan 0.000 0.541 177 K N 0.682 121.069 120.400 -0.023 0.000 2.489 177 K HA 0.475 4.795 4.320 0.001 0.000 0.278 177 K C 1.280 177.844 176.600 -0.060 0.000 1.000 177 K CA 1.640 57.888 56.287 -0.065 0.000 1.012 177 K CB -0.152 32.307 32.500 -0.068 0.000 0.903 177 K HN 2.554 nan 8.250 nan 0.000 0.485 178 G N 2.438 111.181 108.800 -0.095 0.000 2.632 178 G HA2 0.045 4.005 3.960 0.001 0.000 0.224 178 G HA3 0.045 4.005 3.960 0.001 0.000 0.224 178 G C 0.551 175.426 174.900 -0.042 0.000 1.341 178 G CA -0.422 44.633 45.100 -0.076 0.000 0.880 178 G HN 1.449 nan 8.290 nan 0.000 0.566 179 G N -0.687 108.104 108.800 -0.015 0.000 2.622 179 G HA2 -0.045 3.915 3.960 0.001 0.000 0.307 179 G HA3 -0.045 3.915 3.960 0.001 0.000 0.307 179 G C 0.493 175.410 174.900 0.027 0.000 1.226 179 G CA 0.823 45.934 45.100 0.019 0.000 0.997 179 G HN 1.813 nan 8.290 nan 0.000 0.551 180 I N 2.386 123.005 120.570 0.081 0.000 2.533 180 I HA 0.210 4.380 4.170 0.001 0.000 0.284 180 I C 1.750 177.891 176.117 0.040 0.000 1.109 180 I CA 0.146 61.518 61.300 0.120 0.000 1.412 180 I CB 0.644 38.800 38.000 0.260 0.000 1.396 180 I HN 0.461 nan 8.210 nan 0.000 0.543 181 L N 5.214 126.441 121.223 0.008 0.000 2.416 181 L HA 0.367 4.707 4.340 0.001 0.000 0.216 181 L C 0.755 177.599 176.870 -0.043 0.000 1.098 181 L CA 0.250 55.064 54.840 -0.044 0.000 0.840 181 L CB -0.095 41.963 42.059 -0.002 0.000 0.981 181 L HN 0.780 nan 8.230 nan 0.000 0.462 182 A N -0.735 122.076 122.820 -0.016 0.000 2.549 182 A HA 0.574 4.895 4.320 0.001 0.000 0.291 182 A C -1.433 176.203 177.584 0.087 0.000 1.034 182 A CA -0.670 51.306 52.037 -0.103 0.000 0.655 182 A CB 0.826 19.644 19.000 -0.303 0.000 1.299 182 A HN 0.305 nan 8.150 nan 0.000 0.427 183 H N -0.996 118.149 119.070 0.125 0.000 2.990 183 H HA 0.909 5.466 4.556 0.001 0.000 0.343 183 H C -0.590 174.495 175.328 -0.405 0.000 1.270 183 H CA -0.740 55.247 56.048 -0.101 0.000 1.118 183 H CB 1.704 31.444 29.762 -0.037 0.000 1.861 183 H HN 1.820 nan 8.280 nan 0.000 0.544 184 A N 1.015 123.567 122.820 -0.447 0.000 2.609 184 A HA 0.621 4.942 4.320 0.001 0.000 0.291 184 A C -2.105 174.935 177.584 -0.907 0.000 1.096 184 A CA -0.822 50.867 52.037 -0.581 0.000 0.684 184 A CB 1.590 20.459 19.000 -0.219 0.000 1.282 184 A HN 0.437 nan 8.150 nan 0.000 0.412 185 F N 0.536 120.354 119.950 -0.221 0.000 2.495 185 F HA 0.614 5.141 4.527 0.001 0.000 0.327 185 F C 1.129 176.836 175.800 -0.155 0.000 1.103 185 F CA -0.206 57.642 58.000 -0.254 0.000 0.949 185 F CB 2.018 40.853 39.000 -0.275 0.000 1.142 185 F HN 0.810 nan 8.300 nan 0.000 0.457 186 G N 1.493 110.273 108.800 -0.033 0.000 2.651 186 G HA2 0.425 4.386 3.960 0.001 0.000 0.260 186 G HA3 0.425 4.386 3.960 0.001 0.000 0.260 186 G C -2.762 172.045 174.900 -0.155 0.000 1.216 186 G CA -1.501 43.559 45.100 -0.067 0.000 0.913 186 G HN 0.338 nan 8.290 nan 0.000 0.535 187 P HA 0.329 nan 4.420 nan 0.000 0.263 187 P C 0.512 177.542 177.300 -0.450 0.000 1.175 187 P CA 1.141 63.813 63.100 -0.714 0.000 0.761 187 P CB 0.805 32.056 31.700 -0.750 0.000 0.794 188 G N 0.857 109.376 108.800 -0.468 0.000 2.356 188 G HA2 0.314 4.274 3.960 0.001 0.000 0.300 188 G HA3 0.314 4.274 3.960 0.001 0.000 0.300 188 G C -0.795 173.985 174.900 -0.200 0.000 1.331 188 G CA -0.337 44.602 45.100 -0.267 0.000 0.905 188 G HN 0.573 nan 8.290 nan 0.000 0.587 189 S N -0.192 115.425 115.700 -0.138 0.000 2.579 189 S HA 0.559 5.030 4.470 0.001 0.000 0.275 189 S C 1.760 176.305 174.600 -0.092 0.000 1.345 189 S CA 1.073 59.217 58.200 -0.093 0.000 1.031 189 S CB 0.980 64.136 63.200 -0.074 0.000 0.892 189 S HN 2.816 nan 8.310 nan 0.000 0.529 190 G N 2.182 110.950 108.800 -0.054 0.000 2.698 190 G HA2 -0.380 3.580 3.960 0.001 0.000 0.337 190 G HA3 -0.380 3.580 3.960 0.001 0.000 0.337 190 G C 0.778 175.647 174.900 -0.051 0.000 1.196 190 G CA 0.611 45.683 45.100 -0.047 0.000 0.965 190 G HN 1.143 nan 8.290 nan 0.000 0.550 191 I N 3.480 123.969 120.570 -0.135 0.000 2.756 191 I HA 0.165 4.335 4.170 0.001 0.000 0.262 191 I C 1.937 177.952 176.117 -0.169 0.000 1.225 191 I CA 0.962 62.140 61.300 -0.204 0.000 1.472 191 I CB -0.871 36.834 38.000 -0.491 0.000 1.094 191 I HN 0.607 nan 8.210 nan 0.000 0.454 192 G N 0.424 109.140 108.800 -0.140 0.000 2.225 192 G HA2 0.276 4.236 3.960 0.001 0.000 0.245 192 G HA3 0.276 4.236 3.960 0.001 0.000 0.245 192 G C 0.976 175.898 174.900 0.036 0.000 1.249 192 G CA 0.330 45.376 45.100 -0.090 0.000 0.919 192 G HN 0.648 nan 8.290 nan 0.000 0.486 193 G N 2.391 111.283 108.800 0.154 0.000 2.254 193 G HA2 -0.249 3.711 3.960 0.001 0.000 0.225 193 G HA3 -0.249 3.711 3.960 0.001 0.000 0.225 193 G C 0.248 175.359 174.900 0.353 0.000 1.003 193 G CA 0.230 45.575 45.100 0.407 0.000 0.622 193 G HN 0.791 nan 8.290 nan 0.000 0.507 194 D N 1.394 121.980 120.400 0.310 0.000 2.399 194 D HA 0.567 5.208 4.640 0.001 0.000 0.241 194 D C 0.539 176.941 176.300 0.169 0.000 1.133 194 D CA 1.185 55.358 54.000 0.290 0.000 0.890 194 D CB 1.323 42.311 40.800 0.312 0.000 1.201 194 D HN 0.907 nan 8.370 nan 0.000 0.432 195 A N 2.484 125.387 122.820 0.137 0.000 2.330 195 A HA 0.505 4.825 4.320 0.001 0.000 0.313 195 A C -0.992 176.638 177.584 0.076 0.000 1.124 195 A CA -0.651 51.358 52.037 -0.047 0.000 0.774 195 A CB 0.659 19.609 19.000 -0.083 0.000 1.198 195 A HN 0.677 nan 8.150 nan 0.000 0.465 196 H N 0.861 119.854 119.070 -0.128 0.000 2.495 196 H HA 0.562 5.119 4.556 0.001 0.000 0.348 196 H C -1.510 173.584 175.328 -0.391 0.000 1.113 196 H CA -0.509 55.508 56.048 -0.052 0.000 1.195 196 H CB 1.856 31.784 29.762 0.277 0.000 1.521 196 H HN 0.589 nan 8.280 nan 0.000 0.509 197 F N 0.875 120.743 119.950 -0.138 0.000 2.469 197 F HA 0.107 4.634 4.527 0.001 0.000 0.332 197 F C 0.397 176.014 175.800 -0.305 0.000 1.103 197 F CA -0.938 56.848 58.000 -0.357 0.000 0.979 197 F CB 1.321 39.737 39.000 -0.973 0.000 1.137 197 F HN 0.511 nan 8.300 nan 0.000 0.463 198 D N 2.353 122.544 120.400 -0.349 0.000 2.338 198 D HA 0.006 4.647 4.640 0.001 0.000 0.255 198 D C 0.947 177.372 176.300 0.208 0.000 1.237 198 D CA 0.261 53.889 54.000 -0.621 0.000 0.883 198 D CB 1.000 41.213 40.800 -0.979 0.000 1.087 198 D HN 0.587 nan 8.370 nan 0.000 0.485 199 E N 2.440 122.777 120.200 0.229 0.000 2.347 199 E HA -0.119 4.232 4.350 0.001 0.000 0.196 199 E C 0.661 177.376 176.600 0.192 0.000 1.008 199 E CA 0.827 57.448 56.400 0.369 0.000 0.852 199 E CB 0.174 30.041 29.700 0.279 0.000 0.783 199 E HN 0.402 nan 8.360 nan 0.000 0.505 200 D N 0.675 121.121 120.400 0.076 0.000 2.348 200 D HA -0.066 4.575 4.640 0.001 0.000 0.216 200 D C 0.086 176.337 176.300 -0.082 0.000 0.970 200 D CA 0.529 54.536 54.000 0.011 0.000 0.889 200 D CB 0.056 40.863 40.800 0.011 0.000 0.912 200 D HN 0.254 nan 8.370 nan 0.000 0.524 201 E N -0.074 120.009 120.200 -0.195 0.000 2.312 201 E HA 0.162 4.513 4.350 0.001 0.000 0.259 201 E C -0.335 175.968 176.600 -0.495 0.000 1.122 201 E CA -0.668 55.442 56.400 -0.484 0.000 0.922 201 E CB 0.703 29.813 29.700 -0.983 0.000 1.109 201 E HN -0.057 nan 8.360 nan 0.000 0.442 202 F N 1.373 120.933 119.950 -0.650 0.000 2.308 202 F HA 0.280 4.808 4.527 0.001 0.000 0.370 202 F C -1.047 174.476 175.800 -0.462 0.000 1.100 202 F CA -1.391 56.357 58.000 -0.419 0.000 1.108 202 F CB 0.243 39.103 39.000 -0.234 0.000 1.293 202 F HN 0.296 nan 8.300 nan 0.000 0.478 203 W N 5.304 126.380 121.300 -0.375 0.000 2.304 203 W HA 0.433 5.093 4.660 0.001 0.000 0.313 203 W C 0.213 176.419 176.519 -0.520 0.000 1.323 203 W CA -0.365 56.784 57.345 -0.327 0.000 1.223 203 W CB 1.038 30.410 29.460 -0.147 0.000 1.237 203 W HN 0.581 nan 8.180 nan 0.000 0.535 204 T N -2.009 112.487 114.554 -0.096 0.000 2.907 204 T HA 0.324 4.675 4.350 0.001 0.000 0.292 204 T C 0.926 175.645 174.700 0.033 0.000 1.043 204 T CA -0.406 61.619 62.100 -0.125 0.000 1.003 204 T CB 1.566 70.351 68.868 -0.138 0.000 1.084 204 T HN 0.455 nan 8.240 nan 0.000 0.483 205 T N -1.425 113.149 114.554 0.033 0.000 2.951 205 T HA 0.034 4.385 4.350 0.001 0.000 0.268 205 T C 0.840 175.405 174.700 -0.224 0.000 1.073 205 T CA 0.789 62.873 62.100 -0.027 0.000 1.134 205 T CB -0.491 68.408 68.868 0.051 0.000 0.884 205 T HN 0.786 nan 8.240 nan 0.000 0.479 206 H N 0.686 119.813 119.070 0.097 0.000 4.179 206 H HA 0.414 4.970 4.556 0.001 0.000 0.413 206 H C 1.026 176.301 175.328 -0.088 0.000 1.368 206 H CA 0.165 56.281 56.048 0.113 0.000 1.046 206 H CB 0.426 30.225 29.762 0.061 0.000 0.902 206 H HN 0.290 nan 8.280 nan 0.000 0.774 207 S N 0.394 115.931 115.700 -0.273 0.000 2.614 207 S HA 0.102 4.572 4.470 0.001 0.000 0.230 207 S C 1.660 176.144 174.600 -0.193 0.000 0.952 207 S CA 0.261 58.102 58.200 -0.600 0.000 0.949 207 S CB -0.314 62.203 63.200 -1.138 0.000 0.786 207 S HN 0.673 nan 8.310 nan 0.000 0.478 208 G N 1.599 110.371 108.800 -0.047 0.000 2.476 208 G HA2 0.262 4.223 3.960 0.001 0.000 0.218 208 G HA3 0.262 4.223 3.960 0.001 0.000 0.218 208 G C 0.787 175.743 174.900 0.093 0.000 1.164 208 G CA 0.829 45.961 45.100 0.053 0.000 0.768 208 G HN 0.762 nan 8.290 nan 0.000 0.560 209 G N -1.547 107.278 108.800 0.043 0.000 3.341 209 G HA2 0.398 4.359 3.960 0.001 0.000 0.186 209 G HA3 0.398 4.359 3.960 0.001 0.000 0.186 209 G C -0.689 174.137 174.900 -0.123 0.000 1.430 209 G CA 0.397 45.515 45.100 0.030 0.000 0.961 209 G HN 0.149 nan 8.290 nan 0.000 0.767 210 T N 2.471 116.859 114.554 -0.276 0.000 2.762 210 T HA 0.320 4.670 4.350 0.001 0.000 0.303 210 T C 0.057 174.788 174.700 0.052 0.000 0.977 210 T CA -0.411 61.465 62.100 -0.375 0.000 0.961 210 T CB 0.536 68.928 68.868 -0.795 0.000 0.944 210 T HN 0.383 nan 8.240 nan 0.000 0.481 211 N N 3.250 122.155 118.700 0.342 0.000 2.411 211 N HA -0.034 4.706 4.740 0.001 0.000 0.261 211 N C 0.976 176.763 175.510 0.462 0.000 1.248 211 N CA -0.295 53.014 53.050 0.432 0.000 0.885 211 N CB 0.640 39.478 38.487 0.584 0.000 1.062 211 N HN 0.423 nan 8.380 nan 0.000 0.471 212 L N 6.836 128.278 121.223 0.366 0.000 2.044 212 L HA -0.036 4.304 4.340 0.001 0.000 0.205 212 L C 1.910 178.805 176.870 0.042 0.000 1.075 212 L CA 1.561 56.509 54.840 0.179 0.000 0.747 212 L CB -1.001 41.055 42.059 -0.005 0.000 0.903 212 L HN 0.675 nan 8.230 nan 0.000 0.435 213 F N 0.092 120.005 119.950 -0.062 0.000 2.043 213 F HA -0.271 4.256 4.527 0.001 0.000 0.297 213 F C 2.057 177.747 175.800 -0.185 0.000 1.121 213 F CA 2.216 60.119 58.000 -0.162 0.000 1.199 213 F CB -0.633 38.257 39.000 -0.183 0.000 0.968 213 F HN 0.072 nan 8.300 nan 0.000 0.478 214 L N -0.340 120.677 121.223 -0.343 0.000 2.042 214 L HA -0.248 4.092 4.340 0.001 0.000 0.210 214 L C 2.390 179.134 176.870 -0.210 0.000 1.076 214 L CA 1.924 56.453 54.840 -0.518 0.000 0.749 214 L CB -1.307 40.592 42.059 -0.266 0.000 0.893 214 L HN 0.210 nan 8.230 nan 0.000 0.432 215 T N -0.092 114.526 114.554 0.106 0.000 2.746 215 T HA -0.172 4.179 4.350 0.001 0.000 0.267 215 T C 2.011 176.841 174.700 0.217 0.000 1.039 215 T CA 1.340 63.602 62.100 0.270 0.000 1.142 215 T CB -0.285 68.899 68.868 0.527 0.000 0.866 215 T HN 0.449 nan 8.240 nan 0.000 0.444 216 A N 0.948 123.829 122.820 0.100 0.000 1.972 216 A HA -0.033 4.287 4.320 0.001 0.000 0.219 216 A C 2.570 180.064 177.584 -0.151 0.000 1.169 216 A CA 1.168 53.230 52.037 0.041 0.000 0.635 216 A CB -0.963 17.918 19.000 -0.198 0.000 0.810 216 A HN 0.361 nan 8.150 nan 0.000 0.446 217 V N -0.624 119.106 119.914 -0.306 0.000 2.295 217 V HA -0.304 3.816 4.120 0.001 0.000 0.246 217 V C 2.436 178.611 176.094 0.134 0.000 1.049 217 V CA 2.521 64.700 62.300 -0.202 0.000 1.024 217 V CB -0.997 30.468 31.823 -0.598 0.000 0.648 217 V HN 0.857 nan 8.190 nan 0.000 0.447 218 H N 0.268 119.326 119.070 -0.021 0.000 2.319 218 H HA -0.150 4.406 4.556 0.001 0.000 0.299 218 H C 2.347 177.645 175.328 -0.050 0.000 1.092 218 H CA 2.012 58.074 56.048 0.025 0.000 1.302 218 H CB 0.141 29.930 29.762 0.045 0.000 1.373 218 H HN 0.338 nan 8.280 nan 0.000 0.497 219 E N 0.358 120.613 120.200 0.093 0.000 2.106 219 E HA -0.121 4.230 4.350 0.001 0.000 0.192 219 E C 2.534 179.053 176.600 -0.135 0.000 0.984 219 E CA 1.019 57.419 56.400 -0.001 0.000 0.806 219 E CB -0.178 29.436 29.700 -0.143 0.000 0.750 219 E HN 0.619 nan 8.360 nan 0.000 0.458 220 I N 0.965 121.411 120.570 -0.207 0.000 2.361 220 I HA -0.176 3.994 4.170 0.001 0.000 0.251 220 I C 2.441 178.245 176.117 -0.520 0.000 1.133 220 I CA 1.101 62.181 61.300 -0.367 0.000 1.413 220 I CB -0.535 37.114 38.000 -0.586 0.000 1.073 220 I HN 0.105 nan 8.210 nan 0.000 0.424 221 G N 0.366 108.839 108.800 -0.544 0.000 2.476 221 G HA2 -0.272 3.688 3.960 0.001 0.000 0.218 221 G HA3 -0.272 3.688 3.960 0.001 0.000 0.218 221 G C 1.524 176.110 174.900 -0.524 0.000 1.164 221 G CA 0.846 45.461 45.100 -0.809 0.000 0.768 221 G HN 0.373 nan 8.290 nan 0.000 0.560 222 H N 0.638 119.518 119.070 -0.317 0.000 2.389 222 H HA 0.015 4.572 4.556 0.001 0.000 0.299 222 H C 2.995 178.226 175.328 -0.161 0.000 1.081 222 H CA 1.346 57.247 56.048 -0.246 0.000 1.345 222 H CB -0.325 29.289 29.762 -0.247 0.000 1.393 222 H HN 0.299 nan 8.280 nan 0.000 0.520 223 S N 0.526 116.226 115.700 -0.000 0.000 2.419 223 S HA -0.041 4.429 4.470 0.001 0.000 0.233 223 S C 2.201 176.981 174.600 0.299 0.000 1.016 223 S CA 0.555 58.835 58.200 0.132 0.000 0.974 223 S CB -0.077 63.208 63.200 0.143 0.000 0.786 223 S HN 0.291 nan 8.310 nan 0.000 0.492 224 L N 0.168 121.464 121.223 0.121 0.000 2.558 224 L HA 0.258 4.598 4.340 0.001 0.000 0.225 224 L C 1.583 178.606 176.870 0.255 0.000 1.128 224 L CA 0.440 55.443 54.840 0.272 0.000 0.868 224 L CB -0.165 41.853 42.059 -0.067 0.000 1.006 224 L HN 0.494 nan 8.230 nan 0.000 0.454 225 G N 0.111 108.950 108.800 0.066 0.000 2.159 225 G HA2 -0.174 3.787 3.960 0.001 0.000 0.170 225 G HA3 -0.174 3.787 3.960 0.001 0.000 0.170 225 G C -0.037 174.842 174.900 -0.034 0.000 1.007 225 G CA -0.620 44.486 45.100 0.010 0.000 0.672 225 G HN 0.104 nan 8.290 nan 0.000 0.507 226 L N 0.715 121.889 121.223 -0.082 0.000 2.357 226 L HA 0.690 5.030 4.340 0.001 0.000 0.273 226 L C 1.340 178.180 176.870 -0.051 0.000 1.080 226 L CA -0.088 54.689 54.840 -0.105 0.000 0.803 226 L CB 1.360 43.289 42.059 -0.216 0.000 1.174 226 L HN 0.219 nan 8.230 nan 0.000 0.443 227 G N 0.148 108.925 108.800 -0.038 0.000 2.736 227 G HA2 0.344 4.305 3.960 0.001 0.000 0.229 227 G HA3 0.344 4.305 3.960 0.001 0.000 0.229 227 G C -0.734 174.163 174.900 -0.004 0.000 1.380 227 G CA -0.547 44.535 45.100 -0.030 0.000 1.040 227 G HN 0.631 nan 8.290 nan 0.000 0.568 228 H N -1.040 118.088 119.070 0.096 0.000 2.551 228 H HA 0.454 5.010 4.556 0.001 0.000 0.358 228 H C 0.131 175.502 175.328 0.072 0.000 1.151 228 H CA 0.006 56.101 56.048 0.078 0.000 1.374 228 H CB 1.462 31.268 29.762 0.073 0.000 1.473 228 H HN 0.390 nan 8.280 nan 0.000 0.574 229 S N 0.397 116.252 115.700 0.258 0.000 2.549 229 S HA 0.137 4.607 4.470 0.001 0.000 0.297 229 S C 0.832 175.612 174.600 0.300 0.000 1.115 229 S CA -0.520 57.816 58.200 0.227 0.000 1.059 229 S CB 0.929 64.260 63.200 0.219 0.000 1.046 229 S HN 0.734 nan 8.310 nan 0.000 0.506 230 S N 1.880 117.734 115.700 0.258 0.000 2.577 230 S HA 0.162 4.632 4.470 0.001 0.000 0.219 230 S C 0.002 174.766 174.600 0.275 0.000 0.962 230 S CA -0.358 58.028 58.200 0.310 0.000 0.921 230 S CB -0.170 63.137 63.200 0.178 0.000 0.789 230 S HN 0.707 nan 8.310 nan 0.000 0.497 231 D N 3.133 123.652 120.400 0.198 0.000 2.313 231 D HA 0.282 4.923 4.640 0.001 0.000 0.239 231 D C -1.607 174.581 176.300 -0.187 0.000 1.142 231 D CA -2.304 51.706 54.000 0.017 0.000 0.847 231 D CB 1.814 42.630 40.800 0.028 0.000 1.082 231 D HN 0.025 nan 8.370 nan 0.000 0.480 232 P HA -0.099 nan 4.420 nan 0.000 0.225 232 P C 0.460 177.478 177.300 -0.469 0.000 1.148 232 P CA 0.857 63.380 63.100 -0.961 0.000 0.779 232 P CB 0.355 31.641 31.700 -0.690 0.000 0.780 233 K N -0.685 119.572 120.400 -0.238 0.000 2.393 233 K HA 0.254 4.575 4.320 0.001 0.000 0.193 233 K C 1.022 177.582 176.600 -0.066 0.000 1.026 233 K CA -0.166 56.039 56.287 -0.138 0.000 1.064 233 K CB 0.219 32.651 32.500 -0.114 0.000 0.833 233 K HN 0.046 nan 8.250 nan 0.000 0.521 234 A N 0.991 123.805 122.820 -0.009 0.000 2.354 234 A HA 0.105 4.425 4.320 0.001 0.000 0.269 234 A C 1.179 178.867 177.584 0.173 0.000 1.109 234 A CA -0.376 51.711 52.037 0.083 0.000 0.800 234 A CB 0.952 20.032 19.000 0.134 0.000 1.045 234 A HN 0.041 nan 8.150 nan 0.000 0.489 235 V N 2.816 122.841 119.914 0.184 0.000 2.759 235 V HA -0.127 3.993 4.120 0.001 0.000 0.256 235 V C 1.480 177.797 176.094 0.373 0.000 1.080 235 V CA 1.751 64.213 62.300 0.270 0.000 1.101 235 V CB -0.437 31.563 31.823 0.294 0.000 0.698 235 V HN 0.786 nan 8.190 nan 0.000 0.477 236 M N -0.734 119.037 119.600 0.285 0.000 2.563 236 M HA 0.186 4.666 4.480 0.001 0.000 0.231 236 M C 0.553 177.062 176.300 0.348 0.000 1.136 236 M CA -0.352 55.071 55.300 0.205 0.000 1.026 236 M CB -1.113 31.529 32.600 0.071 0.000 1.597 236 M HN 0.342 nan 8.290 nan 0.000 0.495 237 F N 3.074 123.129 119.950 0.175 0.000 2.553 237 F HA 0.143 4.670 4.527 0.000 0.000 0.356 237 F C -1.433 174.372 175.800 0.007 0.000 1.142 237 F CA -1.578 56.467 58.000 0.075 0.000 1.322 237 F CB 0.592 39.615 39.000 0.039 0.000 1.126 237 F HN -0.026 nan 8.300 nan 0.000 0.599 238 P HA -0.015 nan 4.420 nan 0.000 0.230 238 P C -0.551 176.477 177.300 -0.453 0.000 1.158 238 P CA 0.981 63.598 63.100 -0.805 0.000 0.769 238 P CB -0.183 30.994 31.700 -0.872 0.000 0.807 239 T N -3.687 110.682 114.554 -0.309 0.000 2.807 239 T HA 0.336 4.687 4.350 0.001 0.000 0.279 239 T C -0.629 174.122 174.700 0.085 0.000 0.993 239 T CA -1.063 61.005 62.100 -0.053 0.000 0.970 239 T CB 0.720 69.599 68.868 0.018 0.000 0.950 239 T HN -0.098 nan 8.240 nan 0.000 0.441 240 Y N 2.821 123.098 120.300 -0.038 0.000 2.702 240 Y HA 0.367 4.917 4.550 0.000 0.000 0.336 240 Y C 0.356 176.296 175.900 0.067 0.000 1.235 240 Y CA 0.391 58.494 58.100 0.004 0.000 1.492 240 Y CB 0.495 38.954 38.460 -0.001 0.000 1.308 240 Y HN 0.905 nan 8.280 nan 0.000 0.589 241 K N 5.895 125.931 120.400 -0.606 0.000 2.557 241 K HA 0.165 4.486 4.320 0.001 0.000 0.257 241 K C -2.247 174.014 176.600 -0.566 0.000 0.933 241 K CA -0.818 55.268 56.287 -0.335 0.000 0.820 241 K CB 1.085 33.524 32.500 -0.102 0.000 1.330 241 K HN 0.684 nan 8.250 nan 0.000 0.432 242 Y N 3.743 123.842 120.300 -0.334 0.000 2.304 242 Y HA 0.426 4.976 4.550 0.000 0.000 0.328 242 Y C -0.686 175.183 175.900 -0.052 0.000 1.123 242 Y CA 0.024 58.017 58.100 -0.178 0.000 1.218 242 Y CB 1.039 39.533 38.460 0.057 0.000 1.207 242 Y HN 0.273 nan 8.280 nan 0.000 0.495 243 V N 2.821 122.208 119.914 -0.878 0.000 2.841 243 V HA 0.372 4.493 4.120 0.001 0.000 0.310 243 V C -0.714 174.922 176.094 -0.763 0.000 1.090 243 V CA -1.263 60.721 62.300 -0.527 0.000 0.930 243 V CB 1.653 33.396 31.823 -0.134 0.000 1.014 243 V HN 0.787 nan 8.190 nan 0.000 0.425 244 D N 2.694 122.902 120.400 -0.319 0.000 2.583 244 D HA -0.025 4.616 4.640 0.001 0.000 0.232 244 D C 1.084 177.361 176.300 -0.037 0.000 1.128 244 D CA 0.720 54.679 54.000 -0.068 0.000 0.859 244 D CB 1.051 41.895 40.800 0.073 0.000 1.169 244 D HN 0.799 nan 8.370 nan 0.000 0.481 245 I N 1.359 121.938 120.570 0.014 0.000 2.830 245 I HA -0.049 4.121 4.170 0.001 0.000 0.263 245 I C 1.252 177.367 176.117 -0.004 0.000 1.230 245 I CA 0.716 62.013 61.300 -0.005 0.000 1.480 245 I CB -0.474 37.437 38.000 -0.149 0.000 1.095 245 I HN 0.206 nan 8.210 nan 0.000 0.455 246 N N 0.657 119.378 118.700 0.036 0.000 2.457 246 N HA -0.035 4.705 4.740 0.001 0.000 0.180 246 N C 1.328 176.861 175.510 0.039 0.000 1.050 246 N CA 1.336 54.406 53.050 0.032 0.000 0.906 246 N CB -0.187 38.331 38.487 0.051 0.000 0.968 246 N HN 0.456 nan 8.380 nan 0.000 0.445 247 T N -0.040 114.546 114.554 0.053 0.000 3.001 247 T HA 0.139 4.489 4.350 0.001 0.000 0.251 247 T C 0.179 174.900 174.700 0.035 0.000 1.040 247 T CA -0.540 61.578 62.100 0.030 0.000 0.985 247 T CB 0.087 68.966 68.868 0.018 0.000 1.011 247 T HN 0.068 nan 8.240 nan 0.000 0.509 248 F N 4.895 124.825 119.950 -0.033 0.000 2.607 248 F HA 0.238 4.765 4.527 0.000 0.000 0.374 248 F C 0.604 176.384 175.800 -0.033 0.000 1.104 248 F CA -0.358 57.630 58.000 -0.020 0.000 1.296 248 F CB 0.387 39.446 39.000 0.099 0.000 1.085 248 F HN 0.072 nan 8.300 nan 0.000 0.584 249 R N 5.899 125.750 120.500 -1.082 0.000 2.584 249 R HA 0.544 4.885 4.340 0.001 0.000 0.276 249 R C -1.789 173.859 176.300 -1.086 0.000 1.046 249 R CA -1.168 54.422 56.100 -0.851 0.000 0.906 249 R CB 0.956 31.021 30.300 -0.391 0.000 1.215 249 R HN 0.652 nan 8.270 nan 0.000 0.449 250 L N 2.462 123.235 121.223 -0.749 0.000 2.506 250 L HA 0.086 4.426 4.340 0.001 0.000 0.281 250 L C 0.797 177.468 176.870 -0.331 0.000 1.228 250 L CA 0.121 54.658 54.840 -0.505 0.000 0.850 250 L CB 0.791 42.619 42.059 -0.384 0.000 1.110 250 L HN 0.922 nan 8.230 nan 0.000 0.496 251 S N 1.811 117.381 115.700 -0.217 0.000 2.614 251 S HA 0.312 4.782 4.470 0.001 0.000 0.265 251 S C 1.084 175.633 174.600 -0.084 0.000 1.303 251 S CA -0.280 57.837 58.200 -0.138 0.000 1.000 251 S CB 1.495 64.642 63.200 -0.087 0.000 0.935 251 S HN 0.695 nan 8.310 nan 0.000 0.551 252 A N 0.550 123.332 122.820 -0.063 0.000 1.978 252 A HA -0.142 4.179 4.320 0.001 0.000 0.220 252 A C 1.769 179.352 177.584 -0.001 0.000 1.170 252 A CA 2.116 54.133 52.037 -0.033 0.000 0.636 252 A CB -1.380 17.602 19.000 -0.030 0.000 0.810 252 A HN 1.010 nan 8.150 nan 0.000 0.448 253 D N -0.335 120.069 120.400 0.006 0.000 2.097 253 D HA -0.153 4.487 4.640 0.001 0.000 0.197 253 D C 1.399 177.743 176.300 0.073 0.000 0.984 253 D CA 1.506 55.528 54.000 0.038 0.000 0.826 253 D CB -0.106 40.719 40.800 0.041 0.000 0.973 253 D HN 0.386 nan 8.370 nan 0.000 0.460 254 D N 0.013 120.462 120.400 0.082 0.000 2.104 254 D HA -0.153 4.488 4.640 0.001 0.000 0.194 254 D C 2.318 178.740 176.300 0.202 0.000 0.994 254 D CA 0.810 54.911 54.000 0.169 0.000 0.830 254 D CB -0.258 40.609 40.800 0.112 0.000 0.959 254 D HN 0.388 nan 8.370 nan 0.000 0.452 255 I N 0.749 121.379 120.570 0.100 0.000 2.226 255 I HA -0.237 3.933 4.170 0.001 0.000 0.245 255 I C 2.607 178.791 176.117 0.111 0.000 1.100 255 I CA 1.011 62.374 61.300 0.104 0.000 1.374 255 I CB -0.131 37.886 38.000 0.029 0.000 1.057 255 I HN -0.090 nan 8.210 nan 0.000 0.413 256 R N 0.524 121.071 120.500 0.078 0.000 2.092 256 R HA -0.096 4.244 4.340 0.001 0.000 0.231 256 R C 2.396 178.743 176.300 0.078 0.000 1.119 256 R CA 1.336 57.475 56.100 0.065 0.000 0.970 256 R CB -0.589 29.737 30.300 0.043 0.000 0.864 256 R HN 0.459 nan 8.270 nan 0.000 0.440 257 G N 1.192 110.051 108.800 0.097 0.000 2.414 257 G HA2 -0.253 3.707 3.960 0.001 0.000 0.215 257 G HA3 -0.253 3.707 3.960 0.001 0.000 0.215 257 G C 1.328 176.289 174.900 0.101 0.000 1.188 257 G CA 0.394 45.547 45.100 0.088 0.000 0.783 257 G HN 0.188 nan 8.290 nan 0.000 0.537 258 I N 0.538 121.213 120.570 0.175 0.000 2.315 258 I HA -0.073 4.097 4.170 0.001 0.000 0.248 258 I C 2.789 179.038 176.117 0.221 0.000 1.117 258 I CA 1.211 62.640 61.300 0.214 0.000 1.404 258 I CB -0.153 38.052 38.000 0.340 0.000 1.071 258 I HN 0.223 nan 8.210 nan 0.000 0.419 259 Q N -0.662 119.240 119.800 0.169 0.000 2.291 259 Q HA -0.113 4.227 4.340 0.001 0.000 0.205 259 Q C 2.216 178.262 176.000 0.077 0.000 0.970 259 Q CA 1.402 57.281 55.803 0.127 0.000 0.876 259 Q CB -0.096 28.698 28.738 0.093 0.000 0.935 259 Q HN 0.433 nan 8.270 nan 0.000 0.455 260 S N 0.623 116.355 115.700 0.054 0.000 2.447 260 S HA -0.020 4.450 4.470 0.001 0.000 0.233 260 S C 1.755 176.329 174.600 -0.043 0.000 1.006 260 S CA 0.741 58.947 58.200 0.010 0.000 0.957 260 S CB 0.079 63.284 63.200 0.009 0.000 0.773 260 S HN 0.296 nan 8.310 nan 0.000 0.507 261 L N -1.622 119.558 121.223 -0.071 0.000 2.316 261 L HA 0.176 4.517 4.340 0.001 0.000 0.207 261 L C 1.073 177.646 176.870 -0.496 0.000 1.070 261 L CA 0.897 55.548 54.840 -0.314 0.000 0.820 261 L CB -0.067 41.743 42.059 -0.413 0.000 0.992 261 L HN 0.310 nan 8.230 nan 0.000 0.466 262 Y N -0.435 119.889 120.300 0.041 0.000 2.527 262 Y HA 0.465 5.015 4.550 0.001 0.000 0.247 262 Y C 1.192 177.093 175.900 0.002 0.000 1.138 262 Y CA 0.019 58.138 58.100 0.033 0.000 1.228 262 Y CB 0.647 39.099 38.460 -0.012 0.000 1.252 262 Y HN 0.127 nan 8.280 nan 0.000 0.531 263 G N 1.571 110.440 108.800 0.115 0.000 2.828 263 G HA2 -0.204 3.756 3.960 0.001 0.000 0.463 263 G HA3 -0.204 3.756 3.960 0.001 0.000 0.463 263 G C -0.804 174.135 174.900 0.066 0.000 1.394 263 G CA -0.388 44.758 45.100 0.076 0.000 0.862 263 G HN 0.252 nan 8.290 nan 0.000 0.540 264 D N -0.013 120.412 120.400 0.041 0.000 2.432 264 D HA 0.619 5.259 4.640 0.001 0.000 0.258 264 D C -2.490 173.811 176.300 0.001 0.000 1.146 264 D CA -1.698 52.318 54.000 0.028 0.000 1.015 264 D CB -0.239 40.577 40.800 0.026 0.000 1.107 264 D HN 0.373 nan 8.370 nan 0.000 0.529 265 P HA 0.200 nan 4.420 nan 0.000 0.268 265 P C -0.069 177.223 177.300 -0.013 0.000 1.205 265 P CA 0.085 63.168 63.100 -0.027 0.000 0.771 265 P CB -0.020 31.669 31.700 -0.019 0.000 0.858 266 K N 2.566 122.955 120.400 -0.018 0.000 2.286 266 K HA 0.058 4.378 4.320 0.001 0.000 0.256 266 K C 0.708 177.314 176.600 0.010 0.000 0.999 266 K CA -0.058 56.233 56.287 0.007 0.000 0.908 266 K CB -0.311 32.200 32.500 0.018 0.000 0.981 266 K HN 0.498 nan 8.250 nan 0.000 0.500 267 E N 0.000 120.210 120.200 0.017 0.000 2.725 267 E HA 0.000 4.350 4.350 0.001 0.000 0.291 267 E CA 0.000 56.410 56.400 0.016 0.000 0.976 267 E CB 0.000 29.710 29.700 0.017 0.000 0.812 267 E HN 0.000 nan 8.360 nan 0.000 0.440