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 2w0d_1_C DATA FIRST_RESID 105 DATA SEQUENCE MGPVWRKHYI TYRINNYTPD MNREDVDYAI RKAFQVWSNV TPLKFSKINT DATA SEQUENCE GMADILVVFA RGAHGDFHAF DGKGGILAHA FGPGSGIGGD AHFDEDEFWT DATA SEQUENCE THSGGTNLFL TAVHAIGHSL GLGHSSDPKA VMFPTYKYVD INTFRLSADD DATA SEQUENCE IRGIQSLYGH 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 0.000 176.254 176.300 -0.077 0.000 1.140 105 M CA 0.000 55.260 55.300 -0.067 0.000 0.988 105 M CB 0.000 32.562 32.600 -0.064 0.000 1.302 106 G N 1.126 109.869 108.800 -0.095 0.000 3.222 106 G HA2 0.908 4.868 3.960 0.001 0.000 0.263 106 G HA3 0.908 4.868 3.960 0.001 0.000 0.263 106 G C -2.986 171.838 174.900 -0.127 0.000 1.312 106 G CA -0.888 44.150 45.100 -0.104 0.000 0.934 106 G HN 0.427 nan 8.290 nan 0.000 0.577 107 P HA 0.324 nan 4.420 nan 0.000 0.267 107 P C 0.001 177.174 177.300 -0.212 0.000 1.200 107 P CA -0.239 62.762 63.100 -0.165 0.000 0.772 107 P CB 1.039 32.632 31.700 -0.178 0.000 0.855 108 V N -1.318 118.485 119.914 -0.185 0.000 3.096 108 V HA 0.542 4.663 4.120 0.001 0.000 0.319 108 V C -0.681 175.382 176.094 -0.052 0.000 1.103 108 V CA -1.406 60.805 62.300 -0.149 0.000 1.016 108 V CB 0.908 32.570 31.823 -0.268 0.000 1.090 108 V HN 0.435 nan 8.190 nan 0.000 0.449 109 W N 0.761 122.232 121.300 0.285 0.000 2.216 109 W HA 0.505 5.165 4.660 0.001 0.000 0.326 109 W C 1.154 177.795 176.519 0.203 0.000 1.319 109 W CA -0.421 57.059 57.345 0.225 0.000 1.213 109 W CB 0.425 30.015 29.460 0.217 0.000 1.171 109 W HN 0.490 nan 8.180 nan 0.000 0.557 110 R N 3.137 123.842 120.500 0.342 0.000 3.081 110 R HA 0.102 4.443 4.340 0.001 0.000 0.280 110 R C -0.193 176.177 176.300 0.117 0.000 1.372 110 R CA -0.043 56.164 56.100 0.178 0.000 1.242 110 R CB -0.415 29.949 30.300 0.106 0.000 1.316 110 R HN 0.435 nan 8.270 nan 0.000 0.585 111 K N -2.476 118.010 120.400 0.145 0.000 2.615 111 K HA 0.229 4.550 4.320 0.001 0.000 0.291 111 K C -0.624 176.002 176.600 0.044 0.000 1.017 111 K CA -0.923 55.375 56.287 0.018 0.000 0.882 111 K CB 0.979 33.520 32.500 0.067 0.000 1.522 111 K HN -0.000 nan 8.250 nan 0.000 0.412 112 H N -1.005 118.104 119.070 0.066 0.000 2.855 112 H HA 0.172 4.729 4.556 0.001 0.000 0.259 112 H C -0.499 174.646 175.328 -0.305 0.000 0.972 112 H CA -0.180 55.800 56.048 -0.113 0.000 1.213 112 H CB 0.465 30.174 29.762 -0.089 0.000 1.451 112 H HN 0.306 nan 8.280 nan 0.000 0.484 113 Y N 1.764 122.009 120.300 -0.092 0.000 2.477 113 Y HA 0.286 4.837 4.550 0.001 0.000 0.349 113 Y C -0.237 175.533 175.900 -0.217 0.000 0.977 113 Y CA -0.468 57.532 58.100 -0.167 0.000 1.214 113 Y CB 0.084 38.481 38.460 -0.105 0.000 1.124 113 Y HN 0.019 nan 8.280 nan 0.000 0.521 114 I N 3.093 123.520 120.570 -0.238 0.000 2.493 114 I HA 0.437 4.608 4.170 0.001 0.000 0.298 114 I C 0.043 176.089 176.117 -0.117 0.000 0.998 114 I CA -0.797 60.341 61.300 -0.269 0.000 1.137 114 I CB 2.126 39.897 38.000 -0.382 0.000 1.310 114 I HN 0.480 nan 8.210 nan 0.000 0.445 115 T N 1.954 116.425 114.554 -0.138 0.000 2.925 115 T HA 0.680 5.031 4.350 0.001 0.000 0.285 115 T C -0.806 173.875 174.700 -0.033 0.000 1.021 115 T CA -0.655 61.387 62.100 -0.097 0.000 1.042 115 T CB 1.579 70.383 68.868 -0.107 0.000 1.037 115 T HN 0.529 nan 8.240 nan 0.000 0.481 116 Y N -0.653 119.535 120.300 -0.188 0.000 2.553 116 Y HA 0.822 5.372 4.550 0.001 0.000 0.347 116 Y C -0.632 175.239 175.900 -0.048 0.000 1.019 116 Y CA -1.547 56.480 58.100 -0.122 0.000 1.032 116 Y CB 1.798 40.129 38.460 -0.215 0.000 1.284 116 Y HN 0.930 nan 8.280 nan 0.000 0.466 117 R N 3.275 123.840 120.500 0.107 0.000 2.628 117 R HA 0.610 4.951 4.340 0.001 0.000 0.288 117 R C -1.813 174.569 176.300 0.136 0.000 0.980 117 R CA -0.835 55.287 56.100 0.036 0.000 0.891 117 R CB 1.517 31.831 30.300 0.024 0.000 1.188 117 R HN 0.965 nan 8.270 nan 0.000 0.450 118 I N 4.645 125.270 120.570 0.092 0.000 2.294 118 I HA 0.014 4.185 4.170 0.001 0.000 0.295 118 I C 1.195 177.306 176.117 -0.009 0.000 1.098 118 I CA -0.152 61.147 61.300 -0.001 0.000 1.277 118 I CB 0.966 38.847 38.000 -0.198 0.000 1.434 118 I HN 0.761 nan 8.210 nan 0.000 0.498 119 N N 5.631 124.354 118.700 0.040 0.000 2.104 119 N HA -0.158 4.582 4.740 0.001 0.000 0.190 119 N C 0.168 175.731 175.510 0.089 0.000 1.024 119 N CA 1.298 54.393 53.050 0.074 0.000 0.853 119 N CB 0.276 38.818 38.487 0.092 0.000 1.008 119 N HN 0.779 nan 8.380 nan 0.000 0.424 120 N N -2.251 116.490 118.700 0.068 0.000 2.710 120 N HA 0.053 4.794 4.740 0.001 0.000 0.257 120 N C -1.937 173.614 175.510 0.067 0.000 1.327 120 N CA -0.582 52.550 53.050 0.137 0.000 0.861 120 N CB 0.445 39.029 38.487 0.161 0.000 1.532 120 N HN -0.022 nan 8.380 nan 0.000 0.499 121 Y N 0.019 120.357 120.300 0.063 0.000 2.352 121 Y HA 0.312 4.862 4.550 0.001 0.000 0.339 121 Y C 1.151 176.883 175.900 -0.280 0.000 0.992 121 Y CA -0.503 57.538 58.100 -0.097 0.000 1.100 121 Y CB 1.901 40.323 38.460 -0.064 0.000 1.192 121 Y HN 0.586 nan 8.280 nan 0.000 0.458 122 T N 5.421 119.573 114.554 -0.670 0.000 2.934 122 T HA 0.037 4.387 4.350 0.001 0.000 0.306 122 T C -1.401 173.199 174.700 -0.168 0.000 1.042 122 T CA -1.149 60.625 62.100 -0.543 0.000 1.145 122 T CB 0.565 68.892 68.868 -0.901 0.000 0.982 122 T HN 0.522 nan 8.240 nan 0.000 0.544 123 P HA 0.107 nan 4.420 nan 0.000 0.245 123 P C 0.469 177.802 177.300 0.055 0.000 1.212 123 P CA 0.269 63.379 63.100 0.016 0.000 0.774 123 P CB 0.265 31.990 31.700 0.041 0.000 0.999 124 D N -0.095 120.348 120.400 0.071 0.000 2.178 124 D HA -0.018 4.622 4.640 0.001 0.000 0.202 124 D C 1.119 177.468 176.300 0.081 0.000 0.974 124 D CA 1.256 55.353 54.000 0.161 0.000 0.841 124 D CB -0.125 40.763 40.800 0.145 0.000 0.953 124 D HN 0.303 nan 8.370 nan 0.000 0.478 125 M N 0.214 119.821 119.600 0.011 0.000 2.662 125 M HA 0.240 4.721 4.480 0.001 0.000 0.310 125 M C -0.453 175.854 176.300 0.011 0.000 1.204 125 M CA -1.165 54.141 55.300 0.010 0.000 0.891 125 M CB 2.154 34.753 32.600 -0.001 0.000 1.732 125 M HN -0.237 nan 8.290 nan 0.000 0.467 126 N N 0.482 119.190 118.700 0.012 0.000 2.482 126 N HA 0.136 4.877 4.740 0.001 0.000 0.260 126 N C 0.437 175.945 175.510 -0.002 0.000 1.236 126 N CA -0.397 52.649 53.050 -0.007 0.000 0.938 126 N CB 0.741 39.221 38.487 -0.013 0.000 1.128 126 N HN 0.692 nan 8.380 nan 0.000 0.448 127 R N 0.361 120.821 120.500 -0.066 0.000 2.117 127 R HA -0.240 4.101 4.340 0.001 0.000 0.243 127 R C 0.795 177.104 176.300 0.015 0.000 1.143 127 R CA 1.861 57.876 56.100 -0.141 0.000 0.968 127 R CB -0.099 29.959 30.300 -0.403 0.000 0.863 127 R HN 0.765 nan 8.270 nan 0.000 0.444 128 E N 0.340 120.546 120.200 0.010 0.000 2.106 128 E HA -0.151 4.199 4.350 0.001 0.000 0.192 128 E C 1.589 178.260 176.600 0.119 0.000 0.984 128 E CA 1.435 57.871 56.400 0.060 0.000 0.806 128 E CB -0.102 29.610 29.700 0.020 0.000 0.750 128 E HN 0.386 nan 8.360 nan 0.000 0.458 129 D N 0.020 120.473 120.400 0.089 0.000 2.149 129 D HA -0.078 4.563 4.640 0.001 0.000 0.201 129 D C 1.978 178.383 176.300 0.174 0.000 0.972 129 D CA 0.636 54.705 54.000 0.115 0.000 0.835 129 D CB -0.105 40.728 40.800 0.056 0.000 0.966 129 D HN 0.037 nan 8.370 nan 0.000 0.476 130 V N 1.618 121.628 119.914 0.161 0.000 2.261 130 V HA -0.225 3.895 4.120 0.001 0.000 0.246 130 V C 1.939 178.160 176.094 0.211 0.000 1.047 130 V CA 1.732 64.130 62.300 0.164 0.000 1.015 130 V CB -0.428 31.525 31.823 0.216 0.000 0.642 130 V HN 0.048 nan 8.190 nan 0.000 0.446 131 D N -1.029 119.546 120.400 0.291 0.000 2.116 131 D HA -0.230 4.411 4.640 0.001 0.000 0.193 131 D C 1.927 178.372 176.300 0.242 0.000 0.998 131 D CA 1.836 56.007 54.000 0.285 0.000 0.836 131 D CB -0.358 40.603 40.800 0.269 0.000 0.951 131 D HN 0.602 nan 8.370 nan 0.000 0.449 132 Y N 1.259 121.631 120.300 0.119 0.000 2.145 132 Y HA -0.169 4.382 4.550 0.001 0.000 0.286 132 Y C 2.275 178.230 175.900 0.092 0.000 1.145 132 Y CA 1.917 60.071 58.100 0.090 0.000 1.148 132 Y CB -0.318 38.173 38.460 0.052 0.000 0.981 132 Y HN -0.045 nan 8.280 nan 0.000 0.507 133 A N 0.555 123.502 122.820 0.212 0.000 1.883 133 A HA -0.181 4.140 4.320 0.001 0.000 0.217 133 A C 2.124 179.753 177.584 0.075 0.000 1.186 133 A CA 1.975 54.108 52.037 0.159 0.000 0.624 133 A CB -0.938 18.172 19.000 0.184 0.000 0.822 133 A HN 0.507 nan 8.150 nan 0.000 0.444 134 I N -0.479 120.107 120.570 0.026 0.000 2.252 134 I HA -0.172 3.999 4.170 0.001 0.000 0.245 134 I C 2.526 178.652 176.117 0.015 0.000 1.102 134 I CA 1.693 62.966 61.300 -0.045 0.000 1.385 134 I CB -1.280 36.720 38.000 -0.001 0.000 1.064 134 I HN 0.441 nan 8.210 nan 0.000 0.414 135 R N 1.054 121.606 120.500 0.087 0.000 2.073 135 R HA -0.169 4.171 4.340 0.001 0.000 0.234 135 R C 2.257 178.580 176.300 0.037 0.000 1.134 135 R CA 1.316 57.490 56.100 0.122 0.000 0.952 135 R CB 0.071 30.431 30.300 0.101 0.000 0.850 135 R HN 0.138 nan 8.270 nan 0.000 0.433 136 K N 0.162 120.498 120.400 -0.106 0.000 2.097 136 K HA -0.049 4.272 4.320 0.001 0.000 0.205 136 K C 1.952 178.650 176.600 0.163 0.000 1.050 136 K CA 1.250 57.490 56.287 -0.079 0.000 0.938 136 K CB -0.307 31.971 32.500 -0.371 0.000 0.718 136 K HN 0.272 nan 8.250 nan 0.000 0.442 137 A N 0.543 123.432 122.820 0.114 0.000 1.902 137 A HA -0.115 4.206 4.320 0.001 0.000 0.217 137 A C 2.140 179.587 177.584 -0.228 0.000 1.181 137 A CA 1.187 53.120 52.037 -0.173 0.000 0.623 137 A CB -0.766 18.011 19.000 -0.372 0.000 0.818 137 A HN 0.205 nan 8.150 nan 0.000 0.443 138 F N -0.189 119.644 119.950 -0.196 0.000 2.134 138 F HA -0.208 4.320 4.527 0.001 0.000 0.299 138 F C 2.682 178.483 175.800 0.002 0.000 1.097 138 F CA 1.804 59.619 58.000 -0.308 0.000 1.264 138 F CB -0.235 38.417 39.000 -0.580 0.000 1.001 138 F HN 0.327 nan 8.300 nan 0.000 0.479 139 Q N 0.379 120.307 119.800 0.213 0.000 2.135 139 Q HA -0.193 4.148 4.340 0.001 0.000 0.204 139 Q C 2.240 178.316 176.000 0.126 0.000 0.981 139 Q CA 1.674 57.588 55.803 0.185 0.000 0.856 139 Q CB -0.204 28.598 28.738 0.106 0.000 0.902 139 Q HN 0.292 nan 8.270 nan 0.000 0.425 140 V N -0.224 119.708 119.914 0.029 0.000 2.324 140 V HA -0.285 3.835 4.120 0.001 0.000 0.250 140 V C 1.553 177.534 176.094 -0.188 0.000 1.060 140 V CA 2.204 64.427 62.300 -0.130 0.000 1.042 140 V CB -0.586 31.063 31.823 -0.290 0.000 0.650 140 V HN 0.525 nan 8.190 nan 0.000 0.450 141 W N 0.065 121.436 121.300 0.118 0.000 2.494 141 W HA -0.065 4.596 4.660 0.001 0.000 0.286 141 W C 2.846 179.489 176.519 0.206 0.000 1.218 141 W CA 0.950 58.388 57.345 0.156 0.000 1.313 141 W CB -0.635 28.919 29.460 0.157 0.000 1.105 141 W HN 0.287 nan 8.180 nan 0.000 0.561 142 S N 0.316 116.323 115.700 0.512 0.000 2.419 142 S HA -0.192 4.278 4.470 0.001 0.000 0.233 142 S C 1.520 176.197 174.600 0.128 0.000 1.016 142 S CA 1.370 59.736 58.200 0.276 0.000 0.974 142 S CB -0.642 62.728 63.200 0.283 0.000 0.786 142 S HN 0.202 nan 8.310 nan 0.000 0.492 143 N N 1.565 120.340 118.700 0.125 0.000 2.396 143 N HA -0.004 4.737 4.740 0.001 0.000 0.180 143 N C 1.406 176.946 175.510 0.050 0.000 1.028 143 N CA 1.332 54.419 53.050 0.062 0.000 0.893 143 N CB -0.027 38.485 38.487 0.041 0.000 0.967 143 N HN 0.664 nan 8.380 nan 0.000 0.440 144 V N -3.204 116.761 119.914 0.084 0.000 3.276 144 V HA 0.389 4.510 4.120 0.001 0.000 0.319 144 V C 0.356 176.510 176.094 0.100 0.000 1.427 144 V CA -0.023 62.327 62.300 0.083 0.000 1.102 144 V CB -0.232 31.645 31.823 0.090 0.000 1.020 144 V HN 0.156 nan 8.190 nan 0.000 0.456 145 T N -3.609 110.990 114.554 0.074 0.000 2.841 145 T HA 0.632 4.983 4.350 0.001 0.000 0.296 145 T C -2.797 171.839 174.700 -0.107 0.000 1.166 145 T CA -1.158 60.956 62.100 0.022 0.000 1.007 145 T CB 1.632 70.528 68.868 0.046 0.000 1.253 145 T HN 0.009 nan 8.240 nan 0.000 0.511 146 P HA 0.289 nan 4.420 nan 0.000 0.249 146 P C 0.014 176.989 177.300 -0.543 0.000 1.241 146 P CA -0.132 62.727 63.100 -0.401 0.000 0.781 146 P CB -0.143 31.204 31.700 -0.587 0.000 1.088 147 L N 0.418 121.348 121.223 -0.488 0.000 2.416 147 L HA 0.179 4.520 4.340 0.001 0.000 0.272 147 L C 0.813 177.238 176.870 -0.741 0.000 1.161 147 L CA 0.271 54.728 54.840 -0.638 0.000 0.845 147 L CB 0.282 41.921 42.059 -0.701 0.000 1.119 147 L HN -0.109 nan 8.230 nan 0.000 0.464 148 K N 3.685 123.527 120.400 -0.930 0.000 2.397 148 K HA 0.553 4.873 4.320 0.001 0.000 0.253 148 K C -1.417 174.693 176.600 -0.817 0.000 0.932 148 K CA -0.592 55.214 56.287 -0.803 0.000 0.795 148 K CB 2.193 34.173 32.500 -0.867 0.000 1.159 148 K HN 0.165 nan 8.250 nan 0.000 0.424 149 F N 0.483 120.338 119.950 -0.157 0.000 2.469 149 F HA 0.381 4.908 4.527 0.001 0.000 0.332 149 F C 0.307 176.048 175.800 -0.099 0.000 1.103 149 F CA -0.657 57.243 58.000 -0.167 0.000 0.979 149 F CB 2.168 41.002 39.000 -0.277 0.000 1.137 149 F HN 0.257 nan 8.300 nan 0.000 0.463 150 S N 2.038 117.764 115.700 0.043 0.000 2.594 150 S HA 0.330 4.800 4.470 0.001 0.000 0.296 150 S C -0.763 173.612 174.600 -0.376 0.000 1.124 150 S CA -1.014 57.136 58.200 -0.083 0.000 1.011 150 S CB 1.607 64.774 63.200 -0.055 0.000 1.016 150 S HN 0.531 nan 8.310 nan 0.000 0.485 151 K N 3.767 123.842 120.400 -0.541 0.000 2.297 151 K HA 0.441 4.761 4.320 0.001 0.000 0.286 151 K C -0.480 175.871 176.600 -0.415 0.000 1.053 151 K CA -0.399 55.348 56.287 -0.899 0.000 0.940 151 K CB 0.193 32.294 32.500 -0.666 0.000 1.019 151 K HN 0.715 nan 8.250 nan 0.000 0.475 152 I N 1.349 121.705 120.570 -0.358 0.000 2.474 152 I HA 0.274 4.445 4.170 0.001 0.000 0.294 152 I C 0.292 176.344 176.117 -0.108 0.000 1.005 152 I CA -0.706 60.491 61.300 -0.171 0.000 1.113 152 I CB 1.955 39.882 38.000 -0.121 0.000 1.289 152 I HN 0.657 nan 8.210 nan 0.000 0.436 153 N N 2.043 120.711 118.700 -0.054 0.000 2.135 153 N HA -0.060 4.681 4.740 0.001 0.000 0.186 153 N C 0.467 175.985 175.510 0.013 0.000 1.027 153 N CA 1.475 54.522 53.050 -0.005 0.000 0.849 153 N CB 0.203 38.693 38.487 0.004 0.000 1.002 153 N HN 0.887 nan 8.380 nan 0.000 0.425 154 T N -2.340 112.216 114.554 0.002 0.000 2.883 154 T HA 0.646 4.997 4.350 0.001 0.000 0.296 154 T C -0.063 174.640 174.700 0.003 0.000 1.117 154 T CA -0.135 61.973 62.100 0.013 0.000 1.006 154 T CB 2.364 71.243 68.868 0.018 0.000 1.191 154 T HN 0.353 nan 8.240 nan 0.000 0.508 155 G N 1.234 110.041 108.800 0.012 0.000 2.566 155 G HA2 0.192 4.153 3.960 0.001 0.000 0.599 155 G HA3 0.192 4.153 3.960 0.001 0.000 0.599 155 G C -0.465 174.443 174.900 0.013 0.000 1.292 155 G CA -0.397 44.708 45.100 0.010 0.000 0.922 155 G HN 1.340 nan 8.290 nan 0.000 0.514 156 M N 0.951 120.559 119.600 0.013 0.000 2.219 156 M HA 0.649 5.129 4.480 0.001 0.000 0.353 156 M C 0.493 176.799 176.300 0.011 0.000 1.304 156 M CA 1.020 56.333 55.300 0.022 0.000 1.115 156 M CB 0.448 33.063 32.600 0.025 0.000 1.664 156 M HN 2.022 nan 8.290 nan 0.000 0.459 157 A N 3.890 126.724 122.820 0.024 0.000 2.386 157 A HA 0.505 4.826 4.320 0.001 0.000 0.308 157 A C 0.221 177.824 177.584 0.032 0.000 1.128 157 A CA -0.804 51.237 52.037 0.008 0.000 0.789 157 A CB 0.858 19.862 19.000 0.006 0.000 1.325 157 A HN 0.882 nan 8.150 nan 0.000 0.437 158 D N 0.066 120.449 120.400 -0.029 0.000 2.097 158 D HA -0.032 4.609 4.640 0.001 0.000 0.197 158 D C 0.227 176.595 176.300 0.114 0.000 0.984 158 D CA 1.755 55.716 54.000 -0.065 0.000 0.826 158 D CB 0.050 40.534 40.800 -0.527 0.000 0.973 158 D HN 0.494 nan 8.370 nan 0.000 0.460 159 I N 1.682 122.324 120.570 0.119 0.000 2.354 159 I HA 0.142 4.313 4.170 0.001 0.000 0.286 159 I C -0.614 175.652 176.117 0.247 0.000 1.007 159 I CA -0.776 60.673 61.300 0.248 0.000 1.167 159 I CB 1.845 40.037 38.000 0.320 0.000 1.320 159 I HN -0.157 nan 8.210 nan 0.000 0.458 160 L N 8.492 129.854 121.223 0.231 0.000 2.276 160 L HA 0.426 4.766 4.340 0.001 0.000 0.286 160 L C -0.385 176.631 176.870 0.243 0.000 1.061 160 L CA -0.157 54.813 54.840 0.216 0.000 0.807 160 L CB 1.369 43.544 42.059 0.194 0.000 1.177 160 L HN 0.266 nan 8.230 nan 0.000 0.429 161 V N 6.291 126.332 119.914 0.211 0.000 2.383 161 V HA 0.473 4.593 4.120 0.001 0.000 0.275 161 V C -0.262 175.884 176.094 0.087 0.000 1.036 161 V CA -0.520 61.878 62.300 0.163 0.000 0.889 161 V CB 1.436 33.314 31.823 0.093 0.000 0.985 161 V HN 0.525 nan 8.190 nan 0.000 0.459 162 V N 5.639 125.616 119.914 0.106 0.000 2.588 162 V HA 0.533 4.653 4.120 0.001 0.000 0.304 162 V C -0.763 175.271 176.094 -0.100 0.000 1.042 162 V CA -0.624 61.711 62.300 0.057 0.000 0.877 162 V CB 1.891 33.753 31.823 0.066 0.000 0.996 162 V HN 0.652 nan 8.190 nan 0.000 0.425 163 F N 3.066 123.049 119.950 0.056 0.000 2.427 163 F HA 0.833 5.361 4.527 0.001 0.000 0.346 163 F C 0.472 176.311 175.800 0.065 0.000 1.120 163 F CA -0.190 57.839 58.000 0.047 0.000 1.033 163 F CB 1.853 40.833 39.000 -0.034 0.000 1.126 163 F HN 0.647 nan 8.300 nan 0.000 0.462 164 A N 3.934 126.896 122.820 0.236 0.000 2.604 164 A HA 0.834 5.155 4.320 0.001 0.000 0.295 164 A C -1.134 176.602 177.584 0.254 0.000 1.067 164 A CA -1.149 50.997 52.037 0.183 0.000 0.683 164 A CB 1.696 20.726 19.000 0.050 0.000 1.281 164 A HN 0.816 nan 8.150 nan 0.000 0.407 165 R N 0.915 121.563 120.500 0.247 0.000 2.720 165 R HA 0.813 5.153 4.340 0.001 0.000 0.272 165 R C 0.760 177.251 176.300 0.319 0.000 0.991 165 R CA -0.077 56.187 56.100 0.275 0.000 1.010 165 R CB 0.766 31.176 30.300 0.184 0.000 1.141 165 R HN 2.310 nan 8.270 nan 0.000 0.494 166 G N 0.958 109.960 108.800 0.337 0.000 2.627 166 G HA2 -0.329 3.632 3.960 0.001 0.000 0.312 166 G HA3 -0.329 3.632 3.960 0.001 0.000 0.312 166 G C -0.088 175.004 174.900 0.321 0.000 1.299 166 G CA 0.211 45.481 45.100 0.284 0.000 0.989 166 G HN 1.060 nan 8.290 nan 0.000 0.547 167 A N 1.109 124.046 122.820 0.195 0.000 2.454 167 A HA 0.576 4.896 4.320 0.001 0.000 0.260 167 A C 0.807 178.466 177.584 0.124 0.000 1.106 167 A CA 0.995 53.092 52.037 0.099 0.000 0.780 167 A CB -0.134 18.903 19.000 0.062 0.000 1.044 167 A HN 1.738 nan 8.150 nan 0.000 0.498 168 H N 1.665 120.732 119.070 -0.006 0.000 2.865 168 H HA 0.381 4.937 4.556 0.001 0.000 0.247 168 H C 0.723 176.005 175.328 -0.078 0.000 1.181 168 H CA 0.362 56.392 56.048 -0.031 0.000 0.975 168 H CB -0.197 29.537 29.762 -0.047 0.000 1.899 168 H HN 1.446 nan 8.280 nan 0.000 0.651 169 G N 2.496 111.155 108.800 -0.234 0.000 2.201 169 G HA2 -0.291 3.670 3.960 0.001 0.000 0.212 169 G HA3 -0.291 3.670 3.960 0.001 0.000 0.212 169 G C 0.409 175.019 174.900 -0.483 0.000 0.994 169 G CA 0.320 45.278 45.100 -0.237 0.000 0.644 169 G HN 0.541 nan 8.290 nan 0.000 0.508 170 D N -0.371 119.713 120.400 -0.528 0.000 2.431 170 D HA 0.358 4.998 4.640 0.001 0.000 0.213 170 D C 1.201 177.179 176.300 -0.537 0.000 1.130 170 D CA -0.330 53.340 54.000 -0.550 0.000 0.834 170 D CB -0.440 40.319 40.800 -0.068 0.000 0.985 170 D HN 0.637 nan 8.370 nan 0.000 0.504 171 F N 0.266 120.115 119.950 -0.170 0.000 2.914 171 F HA -0.231 4.297 4.527 0.001 0.000 0.304 171 F C -0.195 175.316 175.800 -0.481 0.000 0.712 171 F CA 0.132 57.970 58.000 -0.270 0.000 1.211 171 F CB -2.925 35.918 39.000 -0.260 0.000 1.515 171 F HN 0.362 nan 8.300 nan 0.000 0.350 172 H N -0.367 118.691 119.070 -0.021 0.000 2.675 172 H HA 0.747 5.304 4.556 0.001 0.000 0.258 172 H C 0.479 175.788 175.328 -0.032 0.000 1.271 172 H CA -0.159 55.890 56.048 0.001 0.000 1.462 172 H CB 0.775 30.522 29.762 -0.026 0.000 1.467 172 H HN 0.274 nan 8.280 nan 0.000 0.501 173 A N 2.718 125.561 122.820 0.038 0.000 2.371 173 A HA 0.389 4.710 4.320 0.001 0.000 0.257 173 A C -0.179 177.491 177.584 0.142 0.000 1.089 173 A CA -0.242 51.819 52.037 0.040 0.000 0.794 173 A CB 0.284 19.328 19.000 0.075 0.000 1.029 173 A HN 0.342 nan 8.150 nan 0.000 0.488 174 F N 0.400 120.528 119.950 0.296 0.000 2.390 174 F HA 0.277 4.805 4.527 0.001 0.000 0.307 174 F C 1.256 177.125 175.800 0.114 0.000 1.227 174 F CA 0.118 58.213 58.000 0.158 0.000 1.179 174 F CB 0.612 39.666 39.000 0.091 0.000 1.280 174 F HN 0.659 nan 8.300 nan 0.000 0.548 175 D N -1.362 119.220 120.400 0.304 0.000 2.599 175 D HA 0.365 5.006 4.640 0.001 0.000 0.249 175 D C 0.612 176.973 176.300 0.101 0.000 1.313 175 D CA 0.305 54.405 54.000 0.167 0.000 0.815 175 D CB 0.026 40.908 40.800 0.136 0.000 1.077 175 D HN 0.778 nan 8.370 nan 0.000 0.492 176 G N 0.887 109.747 108.800 0.099 0.000 2.725 176 G HA2 -0.249 3.711 3.960 0.001 0.000 0.220 176 G HA3 -0.249 3.711 3.960 0.001 0.000 0.220 176 G C -0.588 174.310 174.900 -0.004 0.000 1.357 176 G CA -0.539 44.590 45.100 0.048 0.000 0.866 176 G HN 0.461 nan 8.290 nan 0.000 0.548 177 K N 0.715 121.100 120.400 -0.025 0.000 2.401 177 K HA 0.509 4.830 4.320 0.001 0.000 0.278 177 K C 1.056 177.611 176.600 -0.075 0.000 1.018 177 K CA 1.273 57.519 56.287 -0.070 0.000 0.981 177 K CB 0.102 32.560 32.500 -0.070 0.000 0.933 177 K HN 2.480 nan 8.250 nan 0.000 0.477 178 G N 1.978 110.707 108.800 -0.120 0.000 2.760 178 G HA2 0.099 4.060 3.960 0.001 0.000 0.246 178 G HA3 0.099 4.060 3.960 0.001 0.000 0.246 178 G C 0.420 175.269 174.900 -0.085 0.000 1.359 178 G CA -0.452 44.583 45.100 -0.108 0.000 0.861 178 G HN 1.296 nan 8.290 nan 0.000 0.541 179 G N -0.799 107.964 108.800 -0.062 0.000 2.561 179 G HA2 -0.095 3.865 3.960 0.001 0.000 0.289 179 G HA3 -0.095 3.865 3.960 0.001 0.000 0.289 179 G C 0.674 175.550 174.900 -0.040 0.000 1.169 179 G CA 0.774 45.856 45.100 -0.030 0.000 0.980 179 G HN 1.876 nan 8.290 nan 0.000 0.550 180 I N 2.343 122.916 120.570 0.004 0.000 2.598 180 I HA 0.178 4.349 4.170 0.001 0.000 0.284 180 I C 1.644 177.697 176.117 -0.108 0.000 1.140 180 I CA 0.080 61.392 61.300 0.019 0.000 1.420 180 I CB 0.578 38.684 38.000 0.176 0.000 1.387 180 I HN 0.423 nan 8.210 nan 0.000 0.553 181 L N 6.155 127.303 121.223 -0.125 0.000 2.388 181 L HA 0.480 4.821 4.340 0.001 0.000 0.209 181 L C 0.767 177.546 176.870 -0.152 0.000 1.061 181 L CA 0.182 54.927 54.840 -0.159 0.000 0.834 181 L CB -0.049 41.933 42.059 -0.127 0.000 1.029 181 L HN 0.777 nan 8.230 nan 0.000 0.473 182 A N -0.699 122.033 122.820 -0.146 0.000 2.599 182 A HA 0.597 4.918 4.320 0.001 0.000 0.294 182 A C -1.507 176.039 177.584 -0.062 0.000 1.055 182 A CA -0.564 51.330 52.037 -0.238 0.000 0.683 182 A CB 0.848 19.614 19.000 -0.389 0.000 1.278 182 A HN 0.344 nan 8.150 nan 0.000 0.412 183 H N -0.746 118.291 119.070 -0.053 0.000 3.016 183 H HA 0.893 5.450 4.556 0.001 0.000 0.362 183 H C -0.733 174.341 175.328 -0.424 0.000 1.233 183 H CA -0.766 55.161 56.048 -0.202 0.000 1.124 183 H CB 1.886 31.517 29.762 -0.219 0.000 1.850 183 H HN 1.623 nan 8.280 nan 0.000 0.549 184 A N 1.725 124.320 122.820 -0.375 0.000 2.549 184 A HA 0.561 4.882 4.320 0.001 0.000 0.297 184 A C -1.873 175.345 177.584 -0.610 0.000 1.061 184 A CA -0.779 50.992 52.037 -0.444 0.000 0.690 184 A CB 1.421 20.319 19.000 -0.170 0.000 1.287 184 A HN 0.462 nan 8.150 nan 0.000 0.402 185 F N 1.164 120.970 119.950 -0.240 0.000 2.385 185 F HA 0.550 5.078 4.527 0.001 0.000 0.336 185 F C 1.422 177.129 175.800 -0.155 0.000 1.100 185 F CA 0.339 58.203 58.000 -0.225 0.000 1.116 185 F CB 1.561 40.434 39.000 -0.212 0.000 1.166 185 F HN 0.765 nan 8.300 nan 0.000 0.511 186 G N 1.744 110.539 108.800 -0.009 0.000 2.684 186 G HA2 0.339 4.299 3.960 0.001 0.000 0.255 186 G HA3 0.339 4.299 3.960 0.001 0.000 0.255 186 G C -2.754 172.005 174.900 -0.235 0.000 1.219 186 G CA -1.367 43.670 45.100 -0.105 0.000 0.901 186 G HN 0.325 nan 8.290 nan 0.000 0.548 187 P HA 0.326 nan 4.420 nan 0.000 0.264 187 P C 0.481 177.293 177.300 -0.813 0.000 1.183 187 P CA 1.049 63.415 63.100 -1.223 0.000 0.763 187 P CB 0.910 31.757 31.700 -1.422 0.000 0.807 188 G N 1.003 109.293 108.800 -0.851 0.000 2.321 188 G HA2 0.365 4.326 3.960 0.001 0.000 0.298 188 G HA3 0.365 4.326 3.960 0.001 0.000 0.298 188 G C -0.767 174.094 174.900 -0.065 0.000 1.385 188 G CA -0.402 44.503 45.100 -0.326 0.000 0.856 188 G HN 0.521 nan 8.290 nan 0.000 0.584 189 S N -0.444 115.259 115.700 0.006 0.000 2.600 189 S HA 0.665 5.136 4.470 0.001 0.000 0.265 189 S C 1.593 176.213 174.600 0.033 0.000 1.325 189 S CA 1.054 59.297 58.200 0.071 0.000 1.002 189 S CB 0.984 64.210 63.200 0.044 0.000 0.921 189 S HN 2.828 nan 8.310 nan 0.000 0.554 190 G N 1.506 110.335 108.800 0.050 0.000 2.596 190 G HA2 -0.351 3.610 3.960 0.001 0.000 0.304 190 G HA3 -0.351 3.610 3.960 0.001 0.000 0.304 190 G C 0.688 175.588 174.900 0.000 0.000 1.189 190 G CA 0.457 45.563 45.100 0.010 0.000 0.986 190 G HN 1.212 nan 8.290 nan 0.000 0.548 191 I N 3.285 123.791 120.570 -0.105 0.000 2.756 191 I HA 0.185 4.355 4.170 0.001 0.000 0.262 191 I C 2.010 178.031 176.117 -0.159 0.000 1.225 191 I CA 1.080 62.260 61.300 -0.200 0.000 1.472 191 I CB -0.750 36.952 38.000 -0.497 0.000 1.094 191 I HN 0.729 nan 8.210 nan 0.000 0.454 192 G N 0.093 108.838 108.800 -0.091 0.000 2.321 192 G HA2 0.278 4.238 3.960 0.001 0.000 0.237 192 G HA3 0.278 4.238 3.960 0.001 0.000 0.237 192 G C 1.050 176.058 174.900 0.179 0.000 1.282 192 G CA 0.208 45.296 45.100 -0.020 0.000 0.886 192 G HN 0.660 nan 8.290 nan 0.000 0.528 193 G N 2.132 111.061 108.800 0.216 0.000 2.304 193 G HA2 -0.278 3.683 3.960 0.001 0.000 0.252 193 G HA3 -0.278 3.683 3.960 0.001 0.000 0.252 193 G C 0.319 175.412 174.900 0.321 0.000 1.014 193 G CA 0.475 45.845 45.100 0.451 0.000 0.619 193 G HN 0.826 nan 8.290 nan 0.000 0.525 194 D N 1.310 121.867 120.400 0.262 0.000 2.414 194 D HA 0.579 5.219 4.640 0.001 0.000 0.242 194 D C 0.503 176.832 176.300 0.048 0.000 1.129 194 D CA 1.177 55.298 54.000 0.203 0.000 0.885 194 D CB 1.310 42.247 40.800 0.228 0.000 1.198 194 D HN 0.906 nan 8.370 nan 0.000 0.437 195 A N 2.678 125.522 122.820 0.040 0.000 2.343 195 A HA 0.511 4.832 4.320 0.001 0.000 0.308 195 A C -1.044 176.528 177.584 -0.021 0.000 1.092 195 A CA -0.659 51.309 52.037 -0.115 0.000 0.751 195 A CB 0.662 19.619 19.000 -0.071 0.000 1.203 195 A HN 0.687 nan 8.150 nan 0.000 0.452 196 H N 0.792 119.771 119.070 -0.152 0.000 2.489 196 H HA 0.577 5.133 4.556 0.001 0.000 0.343 196 H C -1.545 173.573 175.328 -0.351 0.000 1.086 196 H CA -0.489 55.526 56.048 -0.056 0.000 1.198 196 H CB 1.876 31.756 29.762 0.197 0.000 1.490 196 H HN 0.588 nan 8.280 nan 0.000 0.504 197 F N 0.971 120.810 119.950 -0.184 0.000 2.482 197 F HA 0.105 4.633 4.527 0.001 0.000 0.331 197 F C 0.269 175.878 175.800 -0.319 0.000 1.115 197 F CA -0.996 56.758 58.000 -0.410 0.000 0.955 197 F CB 1.432 39.801 39.000 -1.053 0.000 1.136 197 F HN 0.515 nan 8.300 nan 0.000 0.452 198 D N 2.593 122.743 120.400 -0.418 0.000 2.346 198 D HA -0.014 4.627 4.640 0.001 0.000 0.260 198 D C 1.032 177.464 176.300 0.220 0.000 1.252 198 D CA 0.339 53.964 54.000 -0.624 0.000 0.895 198 D CB 0.983 41.216 40.800 -0.945 0.000 1.097 198 D HN 0.583 nan 8.370 nan 0.000 0.489 199 E N 2.517 122.878 120.200 0.269 0.000 2.338 199 E HA -0.141 4.210 4.350 0.001 0.000 0.197 199 E C 0.733 177.460 176.600 0.211 0.000 1.007 199 E CA 0.915 57.543 56.400 0.379 0.000 0.849 199 E CB 0.159 30.033 29.700 0.290 0.000 0.774 199 E HN 0.427 nan 8.360 nan 0.000 0.506 200 D N 0.551 121.008 120.400 0.094 0.000 2.348 200 D HA -0.068 4.572 4.640 0.001 0.000 0.216 200 D C -0.003 176.253 176.300 -0.073 0.000 0.970 200 D CA 0.499 54.512 54.000 0.021 0.000 0.889 200 D CB 0.050 40.860 40.800 0.017 0.000 0.912 200 D HN 0.218 nan 8.370 nan 0.000 0.524 201 E N 0.068 120.158 120.200 -0.183 0.000 2.374 201 E HA 0.082 4.433 4.350 0.001 0.000 0.260 201 E C -0.239 176.091 176.600 -0.450 0.000 1.101 201 E CA -0.534 55.577 56.400 -0.482 0.000 0.907 201 E CB 0.625 29.703 29.700 -1.036 0.000 1.014 201 E HN -0.042 nan 8.360 nan 0.000 0.427 202 F N 2.178 121.783 119.950 -0.575 0.000 2.335 202 F HA 0.251 4.778 4.527 0.001 0.000 0.365 202 F C -0.902 174.635 175.800 -0.438 0.000 1.122 202 F CA -1.427 56.343 58.000 -0.383 0.000 1.151 202 F CB 0.123 38.989 39.000 -0.223 0.000 1.282 202 F HN 0.308 nan 8.300 nan 0.000 0.513 203 W N 5.290 126.368 121.300 -0.370 0.000 2.287 203 W HA 0.452 5.113 4.660 0.002 0.000 0.313 203 W C 0.236 176.424 176.519 -0.553 0.000 1.267 203 W CA -0.242 56.898 57.345 -0.342 0.000 1.201 203 W CB 1.242 30.602 29.460 -0.165 0.000 1.196 203 W HN 0.605 nan 8.180 nan 0.000 0.536 204 T N -2.055 112.394 114.554 -0.175 0.000 2.896 204 T HA 0.334 4.684 4.350 0.001 0.000 0.297 204 T C 0.742 175.458 174.700 0.026 0.000 1.108 204 T CA -0.400 61.561 62.100 -0.232 0.000 1.004 204 T CB 1.522 70.040 68.868 -0.583 0.000 1.159 204 T HN 0.416 nan 8.240 nan 0.000 0.499 205 T N -1.444 113.198 114.554 0.146 0.000 3.067 205 T HA 0.133 4.484 4.350 0.001 0.000 0.261 205 T C 0.901 175.756 174.700 0.258 0.000 1.110 205 T CA 1.153 63.372 62.100 0.199 0.000 1.113 205 T CB -0.874 68.084 68.868 0.151 0.000 0.917 205 T HN 1.003 nan 8.240 nan 0.000 0.499 206 H N 0.032 119.127 119.070 0.042 0.000 3.878 206 H HA 0.712 5.269 4.556 0.001 0.000 0.332 206 H C 1.724 176.911 175.328 -0.235 0.000 1.613 206 H CA -0.216 55.835 56.048 0.004 0.000 1.413 206 H CB 0.559 30.295 29.762 -0.043 0.000 1.066 206 H HN 0.013 nan 8.280 nan 0.000 0.797 207 S N -0.567 114.745 115.700 -0.648 0.000 2.548 207 S HA 0.231 4.701 4.470 0.001 0.000 0.215 207 S C 1.063 175.322 174.600 -0.569 0.000 0.976 207 S CA -0.058 57.492 58.200 -1.083 0.000 0.908 207 S CB -0.695 61.855 63.200 -1.083 0.000 0.781 207 S HN 0.809 nan 8.310 nan 0.000 0.519 208 G N 0.167 108.614 108.800 -0.588 0.000 2.634 208 G HA2 0.478 4.438 3.960 0.001 0.000 0.255 208 G HA3 0.478 4.438 3.960 0.001 0.000 0.255 208 G C 0.930 175.652 174.900 -0.298 0.000 1.205 208 G CA -0.135 44.782 45.100 -0.306 0.000 0.884 208 G HN 1.058 nan 8.290 nan 0.000 0.549 209 G N -0.491 108.258 108.800 -0.085 0.000 2.672 209 G HA2 -0.171 3.790 3.960 0.001 0.000 0.324 209 G HA3 -0.171 3.790 3.960 0.001 0.000 0.324 209 G C 0.274 175.010 174.900 -0.274 0.000 1.286 209 G CA 0.947 45.978 45.100 -0.115 0.000 1.004 209 G HN 1.488 nan 8.290 nan 0.000 0.548 210 T N 1.401 115.697 114.554 -0.429 0.000 2.840 210 T HA 0.456 4.807 4.350 0.001 0.000 0.287 210 T C 0.002 174.631 174.700 -0.119 0.000 0.991 210 T CA -0.482 61.324 62.100 -0.490 0.000 0.964 210 T CB 1.433 69.734 68.868 -0.945 0.000 0.954 210 T HN 0.717 nan 8.240 nan 0.000 0.438 211 N N 3.086 121.928 118.700 0.237 0.000 2.452 211 N HA 0.007 4.748 4.740 0.001 0.000 0.266 211 N C 0.918 176.706 175.510 0.463 0.000 1.209 211 N CA -0.282 52.989 53.050 0.369 0.000 0.929 211 N CB 0.812 39.633 38.487 0.557 0.000 1.063 211 N HN 0.458 nan 8.380 nan 0.000 0.472 212 L N 6.861 128.338 121.223 0.424 0.000 2.027 212 L HA -0.062 4.279 4.340 0.001 0.000 0.206 212 L C 1.951 178.920 176.870 0.166 0.000 1.074 212 L CA 1.625 56.650 54.840 0.309 0.000 0.745 212 L CB -1.042 41.085 42.059 0.112 0.000 0.898 212 L HN 0.690 nan 8.230 nan 0.000 0.433 213 F N -0.192 119.785 119.950 0.046 0.000 2.043 213 F HA -0.318 4.210 4.527 0.001 0.000 0.297 213 F C 2.087 177.822 175.800 -0.107 0.000 1.118 213 F CA 2.261 60.225 58.000 -0.061 0.000 1.202 213 F CB -0.367 38.594 39.000 -0.065 0.000 0.965 213 F HN 0.078 nan 8.300 nan 0.000 0.482 214 L N -0.255 120.847 121.223 -0.202 0.000 2.017 214 L HA -0.239 4.102 4.340 0.001 0.000 0.208 214 L C 2.416 179.192 176.870 -0.157 0.000 1.073 214 L CA 1.914 56.509 54.840 -0.409 0.000 0.745 214 L CB -1.155 40.851 42.059 -0.087 0.000 0.894 214 L HN 0.220 nan 8.230 nan 0.000 0.432 215 T N -0.216 114.430 114.554 0.152 0.000 2.746 215 T HA -0.160 4.191 4.350 0.001 0.000 0.267 215 T C 1.968 176.798 174.700 0.216 0.000 1.039 215 T CA 1.298 63.566 62.100 0.279 0.000 1.142 215 T CB -0.238 68.942 68.868 0.520 0.000 0.866 215 T HN 0.446 nan 8.240 nan 0.000 0.444 216 A N 0.926 123.822 122.820 0.126 0.000 1.969 216 A HA 0.013 4.334 4.320 0.001 0.000 0.218 216 A C 2.563 180.067 177.584 -0.134 0.000 1.169 216 A CA 0.992 53.073 52.037 0.073 0.000 0.635 216 A CB -0.878 18.034 19.000 -0.147 0.000 0.810 216 A HN 0.352 nan 8.150 nan 0.000 0.445 217 V N -0.449 119.281 119.914 -0.308 0.000 2.295 217 V HA -0.314 3.807 4.120 0.001 0.000 0.246 217 V C 2.435 178.616 176.094 0.144 0.000 1.049 217 V CA 2.539 64.708 62.300 -0.219 0.000 1.024 217 V CB -1.043 30.394 31.823 -0.644 0.000 0.648 217 V HN 0.856 nan 8.190 nan 0.000 0.447 218 H N 0.500 119.567 119.070 -0.005 0.000 2.290 218 H HA -0.151 4.406 4.556 0.001 0.000 0.298 218 H C 2.190 177.480 175.328 -0.063 0.000 1.087 218 H CA 2.205 58.271 56.048 0.030 0.000 1.291 218 H CB -0.263 29.529 29.762 0.050 0.000 1.369 218 H HN 0.352 nan 8.280 nan 0.000 0.492 219 A N 0.699 123.581 122.820 0.104 0.000 1.883 219 A HA -0.162 4.159 4.320 0.001 0.000 0.217 219 A C 2.553 180.069 177.584 -0.112 0.000 1.186 219 A CA 1.877 53.918 52.037 0.005 0.000 0.624 219 A CB -0.944 17.953 19.000 -0.172 0.000 0.822 219 A HN 0.551 nan 8.150 nan 0.000 0.444 220 I N -0.198 120.265 120.570 -0.178 0.000 2.286 220 I HA -0.213 3.958 4.170 0.001 0.000 0.248 220 I C 2.658 178.505 176.117 -0.451 0.000 1.115 220 I CA 0.954 62.061 61.300 -0.321 0.000 1.392 220 I CB -0.615 37.042 38.000 -0.571 0.000 1.065 220 I HN 0.410 nan 8.210 nan 0.000 0.418 221 G N 0.300 108.791 108.800 -0.516 0.000 2.469 221 G HA2 -0.274 3.687 3.960 0.001 0.000 0.219 221 G HA3 -0.274 3.687 3.960 0.001 0.000 0.219 221 G C 1.517 176.106 174.900 -0.517 0.000 1.150 221 G CA 0.853 45.462 45.100 -0.819 0.000 0.763 221 G HN 0.366 nan 8.290 nan 0.000 0.561 222 H N 0.744 119.619 119.070 -0.324 0.000 2.353 222 H HA -0.008 4.549 4.556 0.001 0.000 0.300 222 H C 3.033 178.257 175.328 -0.174 0.000 1.090 222 H CA 1.417 57.309 56.048 -0.259 0.000 1.327 222 H CB -0.515 29.092 29.762 -0.259 0.000 1.383 222 H HN 0.289 nan 8.280 nan 0.000 0.508 223 S N 0.510 116.213 115.700 0.005 0.000 2.419 223 S HA -0.071 4.400 4.470 0.001 0.000 0.235 223 S C 2.183 176.931 174.600 0.247 0.000 1.019 223 S CA 0.682 58.957 58.200 0.124 0.000 0.982 223 S CB -0.127 63.162 63.200 0.148 0.000 0.789 223 S HN 0.286 nan 8.310 nan 0.000 0.490 224 L N -0.127 121.154 121.223 0.097 0.000 2.567 224 L HA 0.286 4.627 4.340 0.001 0.000 0.225 224 L C 1.646 178.605 176.870 0.148 0.000 1.119 224 L CA 0.434 55.414 54.840 0.233 0.000 0.871 224 L CB -0.056 42.033 42.059 0.050 0.000 1.036 224 L HN 0.479 nan 8.230 nan 0.000 0.459 225 G N 0.026 108.812 108.800 -0.024 0.000 2.192 225 G HA2 -0.188 3.773 3.960 0.001 0.000 0.193 225 G HA3 -0.188 3.773 3.960 0.001 0.000 0.193 225 G C 0.093 174.937 174.900 -0.093 0.000 0.999 225 G CA -0.601 44.453 45.100 -0.076 0.000 0.659 225 G HN 0.109 nan 8.290 nan 0.000 0.503 226 L N 1.082 122.224 121.223 -0.133 0.000 2.417 226 L HA 0.604 4.945 4.340 0.001 0.000 0.268 226 L C 1.482 178.292 176.870 -0.100 0.000 1.158 226 L CA 0.090 54.844 54.840 -0.144 0.000 0.819 226 L CB 0.943 42.864 42.059 -0.231 0.000 1.112 226 L HN 0.223 nan 8.230 nan 0.000 0.458 227 G N 0.209 108.966 108.800 -0.072 0.000 2.583 227 G HA2 0.317 4.278 3.960 0.001 0.000 0.280 227 G HA3 0.317 4.278 3.960 0.001 0.000 0.280 227 G C -0.671 174.211 174.900 -0.031 0.000 1.376 227 G CA -0.563 44.499 45.100 -0.064 0.000 1.043 227 G HN 0.642 nan 8.290 nan 0.000 0.538 228 H N -1.112 118.007 119.070 0.083 0.000 2.615 228 H HA 0.417 4.974 4.556 0.001 0.000 0.363 228 H C 0.247 175.625 175.328 0.084 0.000 1.148 228 H CA 0.046 56.144 56.048 0.083 0.000 1.401 228 H CB 1.363 31.184 29.762 0.100 0.000 1.461 228 H HN 0.390 nan 8.280 nan 0.000 0.588 229 S N 0.308 116.175 115.700 0.278 0.000 2.593 229 S HA 0.125 4.596 4.470 0.001 0.000 0.297 229 S C 0.968 175.760 174.600 0.321 0.000 1.112 229 S CA -0.427 57.918 58.200 0.242 0.000 1.043 229 S CB 0.961 64.299 63.200 0.229 0.000 1.054 229 S HN 0.739 nan 8.310 nan 0.000 0.516 230 S N 1.677 117.529 115.700 0.253 0.000 2.556 230 S HA 0.129 4.600 4.470 0.001 0.000 0.216 230 S C 0.041 174.778 174.600 0.229 0.000 0.970 230 S CA -0.180 58.193 58.200 0.288 0.000 0.912 230 S CB -0.278 63.022 63.200 0.166 0.000 0.790 230 S HN 0.735 nan 8.310 nan 0.000 0.504 231 D N 3.141 123.622 120.400 0.136 0.000 2.339 231 D HA 0.303 4.944 4.640 0.001 0.000 0.241 231 D C -1.491 174.573 176.300 -0.393 0.000 1.183 231 D CA -2.434 51.522 54.000 -0.074 0.000 0.859 231 D CB 1.506 42.291 40.800 -0.025 0.000 1.067 231 D HN 0.016 nan 8.370 nan 0.000 0.484 232 P HA -0.153 nan 4.420 nan 0.000 0.223 232 P C 0.606 177.515 177.300 -0.650 0.000 1.144 232 P CA 0.843 63.055 63.100 -1.479 0.000 0.783 232 P CB 0.258 31.414 31.700 -0.905 0.000 0.771 233 K N -0.505 119.688 120.400 -0.345 0.000 2.418 233 K HA 0.194 4.515 4.320 0.001 0.000 0.195 233 K C 1.219 177.757 176.600 -0.105 0.000 1.035 233 K CA -0.053 56.122 56.287 -0.186 0.000 1.003 233 K CB -0.656 31.754 32.500 -0.150 0.000 0.793 233 K HN 0.078 nan 8.250 nan 0.000 0.494 234 A N 1.055 123.843 122.820 -0.052 0.000 2.388 234 A HA 0.183 4.504 4.320 0.001 0.000 0.257 234 A C 1.421 179.109 177.584 0.174 0.000 1.095 234 A CA -0.321 51.752 52.037 0.060 0.000 0.791 234 A CB 0.806 19.873 19.000 0.112 0.000 1.029 234 A HN -0.016 nan 8.150 nan 0.000 0.489 235 V N 2.606 122.637 119.914 0.195 0.000 2.626 235 V HA -0.138 3.982 4.120 0.001 0.000 0.252 235 V C 1.578 177.911 176.094 0.400 0.000 1.067 235 V CA 1.853 64.341 62.300 0.312 0.000 1.081 235 V CB -0.450 31.591 31.823 0.363 0.000 0.686 235 V HN 0.786 nan 8.190 nan 0.000 0.468 236 M N -0.736 119.051 119.600 0.312 0.000 2.618 236 M HA 0.168 4.649 4.480 0.001 0.000 0.240 236 M C 0.526 177.055 176.300 0.383 0.000 1.123 236 M CA -0.412 55.026 55.300 0.229 0.000 1.060 236 M CB -1.247 31.402 32.600 0.082 0.000 1.535 236 M HN 0.346 nan 8.290 nan 0.000 0.507 237 F N 4.785 124.852 119.950 0.194 0.000 2.543 237 F HA 0.168 4.696 4.527 0.001 0.000 0.375 237 F C -1.510 174.314 175.800 0.039 0.000 1.075 237 F CA -2.130 55.927 58.000 0.096 0.000 1.225 237 F CB 0.639 39.670 39.000 0.052 0.000 1.099 237 F HN 0.007 nan 8.300 nan 0.000 0.561 238 P HA 0.089 nan 4.420 nan 0.000 0.235 238 P C -0.910 176.078 177.300 -0.519 0.000 1.725 238 P CA 0.108 62.818 63.100 -0.650 0.000 0.894 238 P CB -0.128 30.958 31.700 -1.024 0.000 1.704 239 T N 0.402 114.715 114.554 -0.401 0.000 2.841 239 T HA 0.221 4.572 4.350 0.001 0.000 0.285 239 T C -1.127 173.587 174.700 0.024 0.000 0.991 239 T CA -0.393 61.620 62.100 -0.145 0.000 0.966 239 T CB 0.906 69.742 68.868 -0.054 0.000 0.962 239 T HN -0.018 nan 8.240 nan 0.000 0.438 240 Y N 3.640 123.900 120.300 -0.067 0.000 2.402 240 Y HA 0.462 5.013 4.550 0.001 0.000 0.333 240 Y C 0.270 176.199 175.900 0.048 0.000 1.076 240 Y CA 0.130 58.220 58.100 -0.016 0.000 1.299 240 Y CB 0.407 38.847 38.460 -0.034 0.000 1.197 240 Y HN 0.433 nan 8.280 nan 0.000 0.517 241 K N 7.003 127.106 120.400 -0.494 0.000 2.615 241 K HA 0.125 4.445 4.320 0.001 0.000 0.249 241 K C -1.898 174.425 176.600 -0.462 0.000 0.977 241 K CA -0.818 55.276 56.287 -0.322 0.000 0.833 241 K CB 0.805 33.259 32.500 -0.078 0.000 1.208 241 K HN 0.727 nan 8.250 nan 0.000 0.443 242 Y N 3.655 123.676 120.300 -0.465 0.000 2.620 242 Y HA 0.208 4.759 4.550 0.001 0.000 0.330 242 Y C -0.801 175.039 175.900 -0.101 0.000 1.186 242 Y CA 0.634 58.569 58.100 -0.274 0.000 1.467 242 Y CB 0.717 39.141 38.460 -0.060 0.000 1.262 242 Y HN 0.281 nan 8.280 nan 0.000 0.550 243 V N 6.654 126.055 119.914 -0.855 0.000 2.789 243 V HA 0.304 4.425 4.120 0.001 0.000 0.311 243 V C -1.016 174.503 176.094 -0.957 0.000 1.073 243 V CA -0.959 60.957 62.300 -0.640 0.000 0.921 243 V CB 1.783 33.497 31.823 -0.182 0.000 1.009 243 V HN 0.909 nan 8.190 nan 0.000 0.426 244 D N 3.768 123.856 120.400 -0.520 0.000 2.488 244 D HA -0.029 4.612 4.640 0.001 0.000 0.238 244 D C 1.170 177.433 176.300 -0.062 0.000 1.138 244 D CA 0.855 54.739 54.000 -0.194 0.000 0.873 244 D CB 0.875 41.691 40.800 0.025 0.000 1.183 244 D HN 0.624 nan 8.370 nan 0.000 0.458 245 I N 3.213 123.777 120.570 -0.011 0.000 2.335 245 I HA -0.272 3.899 4.170 0.001 0.000 0.251 245 I C 1.248 177.353 176.117 -0.020 0.000 1.129 245 I CA 1.072 62.327 61.300 -0.075 0.000 1.402 245 I CB -0.046 37.756 38.000 -0.331 0.000 1.069 245 I HN 0.411 nan 8.210 nan 0.000 0.424 246 N N -0.059 118.640 118.700 -0.001 0.000 2.515 246 N HA -0.043 4.698 4.740 0.001 0.000 0.185 246 N C 1.264 176.786 175.510 0.020 0.000 1.109 246 N CA 1.217 54.272 53.050 0.008 0.000 0.903 246 N CB 0.252 38.744 38.487 0.008 0.000 0.969 246 N HN 0.419 nan 8.380 nan 0.000 0.450 247 T N -0.430 114.144 114.554 0.033 0.000 3.000 247 T HA 0.111 4.462 4.350 0.001 0.000 0.248 247 T C 0.353 175.066 174.700 0.022 0.000 1.034 247 T CA -0.517 61.589 62.100 0.011 0.000 1.060 247 T CB 0.243 69.106 68.868 -0.007 0.000 0.983 247 T HN 0.087 nan 8.240 nan 0.000 0.482 248 F N 3.789 123.714 119.950 -0.042 0.000 2.607 248 F HA 0.302 4.829 4.527 0.001 0.000 0.374 248 F C 0.443 176.234 175.800 -0.016 0.000 1.104 248 F CA -0.029 57.965 58.000 -0.009 0.000 1.296 248 F CB 0.296 39.374 39.000 0.129 0.000 1.085 248 F HN -0.123 nan 8.300 nan 0.000 0.584 249 R N 5.768 125.598 120.500 -1.117 0.000 2.668 249 R HA 0.404 4.745 4.340 0.001 0.000 0.272 249 R C -1.301 174.313 176.300 -1.144 0.000 1.019 249 R CA -1.208 54.343 56.100 -0.916 0.000 0.894 249 R CB 1.693 31.741 30.300 -0.419 0.000 1.228 249 R HN 0.631 nan 8.270 nan 0.000 0.460 250 L N 2.197 122.976 121.223 -0.741 0.000 2.485 250 L HA 0.059 4.400 4.340 0.001 0.000 0.275 250 L C 1.004 177.696 176.870 -0.296 0.000 1.207 250 L CA 0.303 54.870 54.840 -0.455 0.000 0.855 250 L CB 0.554 42.411 42.059 -0.337 0.000 1.114 250 L HN 0.757 nan 8.230 nan 0.000 0.485 251 S N 2.082 117.665 115.700 -0.195 0.000 2.681 251 S HA 0.398 4.869 4.470 0.001 0.000 0.270 251 S C 1.015 175.576 174.600 -0.065 0.000 1.209 251 S CA -0.213 57.913 58.200 -0.123 0.000 0.988 251 S CB 1.603 64.749 63.200 -0.089 0.000 1.006 251 S HN 0.670 nan 8.310 nan 0.000 0.558 252 A N 0.302 123.094 122.820 -0.047 0.000 1.972 252 A HA -0.056 4.265 4.320 0.001 0.000 0.219 252 A C 1.747 179.338 177.584 0.012 0.000 1.169 252 A CA 1.903 53.929 52.037 -0.018 0.000 0.635 252 A CB -1.431 17.557 19.000 -0.020 0.000 0.810 252 A HN 1.004 nan 8.150 nan 0.000 0.446 253 D N -0.119 120.290 120.400 0.016 0.000 2.097 253 D HA -0.167 4.474 4.640 0.001 0.000 0.195 253 D C 1.347 177.696 176.300 0.082 0.000 0.989 253 D CA 1.574 55.600 54.000 0.044 0.000 0.827 253 D CB -0.054 40.774 40.800 0.046 0.000 0.966 253 D HN 0.394 nan 8.370 nan 0.000 0.456 254 D N -0.021 120.438 120.400 0.098 0.000 2.092 254 D HA -0.156 4.485 4.640 0.001 0.000 0.193 254 D C 2.315 178.752 176.300 0.229 0.000 0.994 254 D CA 0.887 55.005 54.000 0.196 0.000 0.828 254 D CB -0.283 40.611 40.800 0.156 0.000 0.963 254 D HN 0.397 nan 8.370 nan 0.000 0.450 255 I N 0.534 121.180 120.570 0.126 0.000 2.202 255 I HA -0.209 3.961 4.170 0.001 0.000 0.242 255 I C 2.721 178.910 176.117 0.121 0.000 1.091 255 I CA 0.766 62.140 61.300 0.125 0.000 1.368 255 I CB -0.213 37.815 38.000 0.047 0.000 1.058 255 I HN -0.099 nan 8.210 nan 0.000 0.410 256 R N 1.116 121.666 120.500 0.083 0.000 2.091 256 R HA -0.152 4.189 4.340 0.001 0.000 0.238 256 R C 2.326 178.671 176.300 0.076 0.000 1.136 256 R CA 1.710 57.850 56.100 0.066 0.000 0.959 256 R CB -0.543 29.784 30.300 0.044 0.000 0.856 256 R HN 0.437 nan 8.270 nan 0.000 0.437 257 G N 1.014 109.869 108.800 0.092 0.000 2.433 257 G HA2 -0.287 3.674 3.960 0.001 0.000 0.216 257 G HA3 -0.287 3.674 3.960 0.001 0.000 0.216 257 G C 1.299 176.252 174.900 0.088 0.000 1.186 257 G CA 0.830 45.977 45.100 0.079 0.000 0.779 257 G HN 0.325 nan 8.290 nan 0.000 0.543 258 I N 0.500 121.169 120.570 0.165 0.000 2.315 258 I HA -0.078 4.093 4.170 0.001 0.000 0.248 258 I C 2.826 179.070 176.117 0.211 0.000 1.117 258 I CA 1.292 62.718 61.300 0.210 0.000 1.404 258 I CB -0.190 38.017 38.000 0.345 0.000 1.071 258 I HN 0.231 nan 8.210 nan 0.000 0.419 259 Q N -0.560 119.340 119.800 0.166 0.000 2.230 259 Q HA -0.149 4.192 4.340 0.001 0.000 0.202 259 Q C 2.315 178.360 176.000 0.074 0.000 0.963 259 Q CA 1.553 57.434 55.803 0.129 0.000 0.866 259 Q CB -0.164 28.634 28.738 0.101 0.000 0.931 259 Q HN 0.679 nan 8.270 nan 0.000 0.452 260 S N 0.173 115.900 115.700 0.044 0.000 2.423 260 S HA -0.091 4.380 4.470 0.001 0.000 0.231 260 S C 1.840 176.408 174.600 -0.054 0.000 1.014 260 S CA 0.723 58.924 58.200 0.002 0.000 0.965 260 S CB -0.258 62.940 63.200 -0.003 0.000 0.785 260 S HN 0.296 nan 8.310 nan 0.000 0.495 261 L N -1.536 119.627 121.223 -0.099 0.000 2.127 261 L HA 0.175 4.515 4.340 0.001 0.000 0.203 261 L C 1.944 178.531 176.870 -0.473 0.000 1.080 261 L CA 1.098 55.734 54.840 -0.339 0.000 0.768 261 L CB -0.349 41.412 42.059 -0.497 0.000 0.924 261 L HN 0.301 nan 8.230 nan 0.000 0.444 262 Y N -0.706 119.636 120.300 0.069 0.000 2.426 262 Y HA 0.409 4.960 4.550 0.001 0.000 0.249 262 Y C 1.414 177.352 175.900 0.064 0.000 1.103 262 Y CA 0.165 58.320 58.100 0.092 0.000 1.256 262 Y CB 0.673 39.182 38.460 0.081 0.000 1.208 262 Y HN 0.181 nan 8.280 nan 0.000 0.519 263 G N 0.030 108.918 108.800 0.148 0.000 2.693 263 G HA2 0.156 4.117 3.960 0.001 0.000 0.226 263 G HA3 0.156 4.117 3.960 0.001 0.000 0.226 263 G C -0.634 174.314 174.900 0.080 0.000 1.354 263 G CA 0.197 45.355 45.100 0.098 0.000 0.873 263 G HN 1.044 nan 8.290 nan 0.000 0.562 264 H N 0.000 119.100 119.070 0.050 0.000 2.539 264 H HA 0.000 4.557 4.556 0.001 0.000 0.296 264 H CA 0.000 nan 56.048 nan 0.000 1.023 264 H CB 0.000 nan 29.762 nan 0.000 1.292 264 H HN 0.000 nan 8.280 nan 0.000 0.496