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 1mmb_1_A DATA FIRST_RESID 85 DATA SEQUENCE NPKWERTNLT YRIRNYTPQL SEAEVERAIK DAFELWSVAS PLIFTRISQG DATA SEQUENCE EADINIAFYQ RDHGDNSPFD GPNGILAHAF QPGQGIGGDA HFDAEETWTN DATA SEQUENCE TSANYNLFLV AAHEFGHSLG LAHSSDPGAL MYPNYAFRET SNYSLPQDDI DATA SEQUENCE DGIQAIYG 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 85 N HA 0.000 nan 4.740 nan 0.000 0.220 85 N C 0.000 175.445 175.510 -0.108 0.000 1.280 85 N CA 0.000 52.999 53.050 -0.085 0.000 0.885 85 N CB 0.000 38.436 38.487 -0.085 0.000 1.341 86 P HA 0.345 nan 4.420 nan 0.000 0.285 86 P C -1.994 175.195 177.300 -0.186 0.000 1.259 86 P CA -0.455 62.552 63.100 -0.156 0.000 0.794 86 P CB 0.985 32.583 31.700 -0.169 0.000 0.940 87 K N -1.179 119.106 120.400 -0.191 0.000 2.533 87 K HA 0.304 nan 4.320 nan 0.000 0.272 87 K C -1.368 175.202 176.600 -0.050 0.000 0.985 87 K CA -1.596 54.612 56.287 -0.132 0.000 0.876 87 K CB 2.899 35.262 32.500 -0.229 0.000 1.452 87 K HN -0.151 7.994 8.250 -0.174 0.000 0.439 88 W N 0.490 121.917 121.300 0.212 0.000 2.272 88 W HA 0.023 nan 4.660 nan 0.000 0.318 88 W C 0.409 177.020 176.519 0.154 0.000 1.255 88 W CA 0.110 57.552 57.345 0.162 0.000 1.200 88 W CB 0.702 30.254 29.460 0.153 0.000 1.170 88 W HN -0.093 8.481 8.180 0.656 0.000 0.549 89 E N 2.224 122.632 120.200 0.348 0.000 2.463 89 E HA -0.009 nan 4.350 nan 0.000 0.193 89 E C -0.158 176.544 176.600 0.170 0.000 1.041 89 E CA 0.167 56.692 56.400 0.209 0.000 0.879 89 E CB 0.455 30.231 29.700 0.128 0.000 0.997 89 E HN 0.070 8.658 8.360 0.379 0.000 0.478 90 R N -0.354 120.257 120.500 0.185 0.000 2.807 90 R HA 0.228 nan 4.340 nan 0.000 0.276 90 R C -0.077 176.207 176.300 -0.028 0.000 0.979 90 R CA -0.605 55.530 56.100 0.057 0.000 0.928 90 R CB 1.522 31.838 30.300 0.026 0.000 1.191 90 R HN -0.552 7.814 8.270 0.300 0.084 0.471 91 T N -1.163 113.332 114.554 -0.099 0.000 3.023 91 T HA 0.113 nan 4.350 nan 0.000 0.249 91 T C -0.310 174.200 174.700 -0.316 0.000 1.050 91 T CA 0.299 62.279 62.100 -0.200 0.000 1.088 91 T CB 0.827 69.606 68.868 -0.148 0.000 0.946 91 T HN 0.178 8.373 8.240 -0.074 0.000 0.480 92 N N 0.465 119.012 118.700 -0.256 0.000 2.422 92 N HA 0.557 nan 4.740 nan 0.000 0.266 92 N C -2.084 173.232 175.510 -0.324 0.000 1.007 92 N CA -0.583 52.292 53.050 -0.291 0.000 0.941 92 N CB 1.208 39.581 38.487 -0.190 0.000 1.115 92 N HN -0.381 7.887 8.380 -0.186 0.000 0.492 93 L N 4.728 125.704 121.223 -0.411 0.000 2.365 93 L HA 0.598 nan 4.340 nan 0.000 0.273 93 L C -1.021 175.709 176.870 -0.234 0.000 1.000 93 L CA -1.606 52.998 54.840 -0.393 0.000 0.819 93 L CB 3.614 45.325 42.059 -0.579 0.000 1.284 93 L HN 0.707 8.641 8.230 -0.494 0.000 0.418 94 T N -0.486 113.953 114.554 -0.193 0.000 2.928 94 T HA 0.756 nan 4.350 nan 0.000 0.284 94 T C -1.179 173.489 174.700 -0.054 0.000 1.008 94 T CA -2.376 59.642 62.100 -0.137 0.000 1.057 94 T CB 1.297 70.088 68.868 -0.128 0.000 1.018 94 T HN 0.026 8.367 8.240 -0.220 -0.233 0.493 95 Y N -1.573 118.627 120.300 -0.167 0.000 2.581 95 Y HA 0.958 nan 4.550 nan 0.000 0.345 95 Y C -3.038 172.847 175.900 -0.024 0.000 1.036 95 Y CA -2.489 55.545 58.100 -0.110 0.000 1.042 95 Y CB 3.306 41.636 38.460 -0.216 0.000 1.289 95 Y HN 0.314 8.413 8.280 -0.302 0.000 0.471 96 R N 0.710 121.340 120.500 0.216 0.000 2.564 96 R HA 0.474 nan 4.340 nan 0.000 0.284 96 R C -2.341 174.073 176.300 0.190 0.000 1.031 96 R CA -1.263 54.904 56.100 0.112 0.000 0.904 96 R CB 4.560 34.896 30.300 0.060 0.000 1.199 96 R HN 0.529 8.982 8.270 0.306 0.000 0.443 97 I N 7.451 128.105 120.570 0.140 0.000 2.291 97 I HA 0.081 nan 4.170 nan 0.000 0.290 97 I C -0.336 175.753 176.117 -0.045 0.000 1.050 97 I CA 0.124 61.444 61.300 0.035 0.000 1.245 97 I CB -0.532 37.432 38.000 -0.059 0.000 1.405 97 I HN 0.733 9.009 8.210 0.108 0.000 0.478 98 R N 5.923 126.418 120.500 -0.008 0.000 2.148 98 R HA -0.153 nan 4.340 nan 0.000 0.223 98 R C 0.005 176.303 176.300 -0.003 0.000 1.088 98 R CA 2.037 58.149 56.100 0.021 0.000 0.985 98 R CB 0.514 30.858 30.300 0.073 0.000 0.880 98 R HN 0.719 9.004 8.270 0.025 0.000 0.451 99 N N -4.154 114.481 118.700 -0.108 0.000 3.106 99 N HA 0.094 nan 4.740 nan 0.000 0.253 99 N C -2.450 172.858 175.510 -0.336 0.000 1.506 99 N CA -0.708 52.306 53.050 -0.059 0.000 0.876 99 N CB 0.965 39.482 38.487 0.050 0.000 1.452 99 N HN -0.626 7.659 8.380 -0.159 0.000 0.542 100 Y N -4.216 115.992 120.300 -0.153 0.000 2.633 100 Y HA 0.061 nan 4.550 nan 0.000 0.339 100 Y C -1.040 174.459 175.900 -0.668 0.000 1.045 100 Y CA -0.832 57.004 58.100 -0.440 0.000 1.098 100 Y CB 2.836 41.142 38.460 -0.257 0.000 1.296 100 Y HN 0.060 8.405 8.280 0.108 0.000 0.494 101 T N 1.230 115.316 114.554 -0.780 0.000 2.824 101 T HA 0.464 nan 4.350 nan 0.000 0.280 101 T C -0.194 174.390 174.700 -0.194 0.000 0.995 101 T CA -3.872 57.906 62.100 -0.537 0.000 1.009 101 T CB 0.146 68.628 68.868 -0.643 0.000 0.955 101 T HN 0.167 7.958 8.240 -0.749 0.000 0.452 102 P HA 0.058 nan 4.420 nan 0.000 0.229 102 P C -0.065 177.229 177.300 -0.010 0.000 1.160 102 P CA 1.529 64.610 63.100 -0.031 0.000 0.777 102 P CB 0.315 32.011 31.700 -0.007 0.000 0.814 103 Q N -3.103 116.707 119.800 0.018 0.000 2.224 103 Q HA -0.190 nan 4.340 nan 0.000 0.203 103 Q C -0.125 175.895 176.000 0.034 0.000 0.970 103 Q CA 1.383 57.211 55.803 0.042 0.000 0.865 103 Q CB 0.521 29.317 28.738 0.097 0.000 0.922 103 Q HN 0.076 8.308 8.270 0.025 0.053 0.445 104 L N -1.675 119.560 121.223 0.020 0.000 2.319 104 L HA 0.396 nan 4.340 nan 0.000 0.267 104 L C -1.025 175.834 176.870 -0.017 0.000 1.011 104 L CA -1.874 52.975 54.840 0.016 0.000 0.818 104 L CB 3.065 45.146 42.059 0.036 0.000 1.316 104 L HN -0.733 7.468 8.230 -0.003 0.027 0.432 105 S N 2.056 117.745 115.700 -0.018 0.000 2.600 105 S HA 0.094 nan 4.470 nan 0.000 0.265 105 S C 0.875 175.435 174.600 -0.066 0.000 1.325 105 S CA -0.486 57.683 58.200 -0.051 0.000 1.002 105 S CB 1.686 64.863 63.200 -0.039 0.000 0.921 105 S HN 0.494 9.156 8.310 -0.003 -0.355 0.554 106 E N 2.470 122.570 120.200 -0.167 0.000 2.110 106 E HA -0.351 nan 4.350 nan 0.000 0.193 106 E C 1.938 178.505 176.600 -0.055 0.000 0.988 106 E CA 3.347 59.577 56.400 -0.283 0.000 0.804 106 E CB -0.408 28.946 29.700 -0.576 0.000 0.745 106 E HN 0.751 9.000 8.360 -0.186 0.000 0.458 107 A N -0.281 122.512 122.820 -0.045 0.000 1.902 107 A HA -0.248 nan 4.320 nan 0.000 0.217 107 A C 2.205 179.816 177.584 0.045 0.000 1.181 107 A CA 2.984 55.028 52.037 0.011 0.000 0.623 107 A CB -0.964 18.034 19.000 -0.004 0.000 0.818 107 A HN -0.226 7.878 8.150 -0.076 0.000 0.443 108 E N -1.660 118.560 120.200 0.033 0.000 2.110 108 E HA -0.353 nan 4.350 nan 0.000 0.193 108 E C 2.539 179.182 176.600 0.071 0.000 0.988 108 E CA 3.023 59.451 56.400 0.047 0.000 0.804 108 E CB -0.085 29.636 29.700 0.036 0.000 0.745 108 E HN -0.433 7.934 8.360 0.012 0.000 0.458 109 V N -0.074 119.893 119.914 0.089 0.000 2.358 109 V HA -0.383 nan 4.120 nan 0.000 0.246 109 V C 2.012 178.190 176.094 0.139 0.000 1.047 109 V CA 4.437 66.797 62.300 0.101 0.000 1.035 109 V CB -0.808 31.109 31.823 0.156 0.000 0.658 109 V HN -0.214 8.025 8.190 0.082 0.000 0.452 110 E N -0.981 119.335 120.200 0.193 0.000 2.150 110 E HA -0.367 nan 4.350 nan 0.000 0.193 110 E C 2.357 179.064 176.600 0.177 0.000 0.985 110 E CA 3.185 59.712 56.400 0.213 0.000 0.814 110 E CB -0.315 29.518 29.700 0.221 0.000 0.752 110 E HN -0.307 8.170 8.360 0.195 0.000 0.466 111 R N -0.231 120.345 120.500 0.127 0.000 2.066 111 R HA -0.238 nan 4.340 nan 0.000 0.232 111 R C 1.893 178.258 176.300 0.108 0.000 1.131 111 R CA 2.190 58.349 56.100 0.099 0.000 0.955 111 R CB -0.905 29.429 30.300 0.057 0.000 0.851 111 R HN -0.082 8.255 8.270 0.112 0.000 0.432 112 A N -0.228 122.659 122.820 0.112 0.000 1.883 112 A HA -0.239 nan 4.320 nan 0.000 0.217 112 A C 2.604 180.311 177.584 0.204 0.000 1.186 112 A CA 3.061 55.194 52.037 0.162 0.000 0.624 112 A CB -0.849 18.222 19.000 0.118 0.000 0.822 112 A HN -0.124 8.085 8.150 0.098 0.000 0.444 113 I N -2.350 118.307 120.570 0.144 0.000 2.202 113 I HA -0.458 nan 4.170 nan 0.000 0.242 113 I C 1.940 178.192 176.117 0.227 0.000 1.091 113 I CA 1.892 63.288 61.300 0.161 0.000 1.368 113 I CB -1.418 36.675 38.000 0.155 0.000 1.058 113 I HN -0.306 7.978 8.210 0.124 0.000 0.410 114 K N 0.697 121.251 120.400 0.257 0.000 2.009 114 K HA -0.463 nan 4.320 nan 0.000 0.210 114 K C 2.166 178.933 176.600 0.279 0.000 1.049 114 K CA 3.960 60.424 56.287 0.295 0.000 0.929 114 K CB -0.243 32.409 32.500 0.253 0.000 0.714 114 K HN -0.002 8.390 8.250 0.237 0.000 0.440 115 D N -1.294 119.244 120.400 0.230 0.000 2.182 115 D HA -0.255 nan 4.640 nan 0.000 0.201 115 D C 2.222 178.772 176.300 0.418 0.000 0.986 115 D CA 3.087 57.223 54.000 0.225 0.000 0.847 115 D CB -0.632 40.171 40.800 0.005 0.000 0.942 115 D HN -0.280 8.205 8.370 0.191 0.000 0.467 116 A N -0.989 122.107 122.820 0.459 0.000 1.930 116 A HA -0.162 nan 4.320 nan 0.000 0.217 116 A C 2.230 179.999 177.584 0.308 0.000 1.175 116 A CA 2.724 54.956 52.037 0.325 0.000 0.627 116 A CB -0.558 18.488 19.000 0.077 0.000 0.815 116 A HN -0.585 7.705 8.150 0.405 0.103 0.443 117 F N -2.330 117.755 119.950 0.226 0.000 2.206 117 F HA -0.283 nan 4.527 nan 0.000 0.298 117 F C 2.021 177.933 175.800 0.185 0.000 1.090 117 F CA 3.293 61.257 58.000 -0.059 0.000 1.323 117 F CB -0.165 38.511 39.000 -0.540 0.000 1.028 117 F HN -0.501 7.883 8.300 0.285 0.086 0.492 118 E N -0.902 119.529 120.200 0.385 0.000 2.118 118 E HA -0.379 nan 4.350 nan 0.000 0.195 118 E C 2.648 179.395 176.600 0.244 0.000 0.992 118 E CA 2.663 59.247 56.400 0.306 0.000 0.804 118 E CB -0.921 28.912 29.700 0.221 0.000 0.741 118 E HN -0.388 8.189 8.360 0.363 0.000 0.458 119 L N -2.649 118.683 121.223 0.182 0.000 2.013 119 L HA -0.330 nan 4.340 nan 0.000 0.212 119 L C 1.828 178.670 176.870 -0.046 0.000 1.073 119 L CA 2.749 57.583 54.840 -0.011 0.000 0.753 119 L CB -0.439 41.494 42.059 -0.210 0.000 0.890 119 L HN -0.720 7.639 8.230 0.232 0.010 0.432 120 W N -3.767 117.670 121.300 0.229 0.000 2.436 120 W HA -0.212 nan 4.660 nan 0.000 0.284 120 W C 1.691 178.361 176.519 0.253 0.000 1.225 120 W CA 1.617 59.109 57.345 0.246 0.000 1.271 120 W CB 0.231 29.872 29.460 0.301 0.000 1.114 120 W HN -0.787 7.566 8.180 0.297 0.004 0.559 121 S N -0.323 115.687 115.700 0.516 0.000 2.383 121 S HA -0.271 nan 4.470 nan 0.000 0.227 121 S C 2.455 177.163 174.600 0.180 0.000 1.026 121 S CA 3.573 61.962 58.200 0.315 0.000 0.981 121 S CB 0.050 63.433 63.200 0.305 0.000 0.818 121 S HN -0.565 8.088 8.310 0.572 0.000 0.472 122 V N -5.934 114.078 119.914 0.163 0.000 3.444 122 V HA -0.011 nan 4.120 nan 0.000 0.271 122 V C -0.343 175.805 176.094 0.090 0.000 1.188 122 V CA 1.453 63.812 62.300 0.099 0.000 1.168 122 V CB -1.457 30.409 31.823 0.071 0.000 0.810 122 V HN -0.274 8.029 8.190 0.189 0.000 0.500 123 A N -1.206 121.694 122.820 0.132 0.000 2.628 123 A HA 0.430 nan 4.320 nan 0.000 0.267 123 A C -1.195 176.488 177.584 0.164 0.000 1.159 123 A CA 0.015 52.131 52.037 0.133 0.000 0.972 123 A CB 1.278 20.359 19.000 0.134 0.000 1.211 123 A HN -0.334 7.738 8.150 0.184 0.188 0.576 124 S N -1.056 114.732 115.700 0.147 0.000 2.705 124 S HA 0.486 nan 4.470 nan 0.000 0.280 124 S C -2.389 172.224 174.600 0.021 0.000 1.174 124 S CA -1.980 56.283 58.200 0.105 0.000 0.823 124 S CB 0.172 63.427 63.200 0.092 0.000 1.162 124 S HN -0.737 7.550 8.310 0.137 0.106 0.487 125 P HA 0.286 nan 4.420 nan 0.000 0.257 125 P C -1.582 175.611 177.300 -0.178 0.000 1.281 125 P CA 0.057 63.116 63.100 -0.068 0.000 0.826 125 P CB 0.088 31.775 31.700 -0.023 0.000 1.237 126 L N -0.694 120.358 121.223 -0.286 0.000 2.371 126 L HA 0.063 nan 4.340 nan 0.000 0.272 126 L C -0.284 176.241 176.870 -0.575 0.000 1.124 126 L CA -0.121 54.406 54.840 -0.521 0.000 0.816 126 L CB 0.738 42.356 42.059 -0.734 0.000 1.129 126 L HN -0.899 7.122 8.230 -0.234 0.068 0.448 127 I N 2.374 122.550 120.570 -0.656 0.000 2.465 127 I HA 0.206 nan 4.170 nan 0.000 0.291 127 I C -1.610 174.103 176.117 -0.673 0.000 1.014 127 I CA -0.807 60.206 61.300 -0.478 0.000 1.093 127 I CB 3.348 41.200 38.000 -0.247 0.000 1.267 127 I HN 0.803 8.624 8.210 -0.648 0.000 0.431 128 F N 5.405 125.253 119.950 -0.170 0.000 2.444 128 F HA 0.591 nan 4.527 nan 0.000 0.342 128 F C -0.654 175.056 175.800 -0.151 0.000 1.121 128 F CA -1.383 56.451 58.000 -0.278 0.000 0.997 128 F CB 2.003 40.663 39.000 -0.566 0.000 1.130 128 F HN 0.126 8.384 8.300 -0.071 0.000 0.454 129 T N 2.079 116.618 114.554 -0.025 0.000 2.848 129 T HA 0.370 nan 4.350 nan 0.000 0.285 129 T C -1.277 173.220 174.700 -0.338 0.000 0.995 129 T CA -1.668 60.364 62.100 -0.113 0.000 0.970 129 T CB 2.128 70.924 68.868 -0.119 0.000 0.976 129 T HN 0.918 9.013 8.240 -0.067 0.104 0.441 130 R N 6.564 126.763 120.500 -0.502 0.000 2.298 130 R HA 0.529 nan 4.340 nan 0.000 0.310 130 R C -0.323 175.740 176.300 -0.395 0.000 1.068 130 R CA 0.064 55.672 56.100 -0.819 0.000 0.957 130 R CB 0.642 30.489 30.300 -0.755 0.000 1.003 130 R HN 0.362 8.456 8.270 -0.293 0.000 0.454 131 I N 2.336 122.707 120.570 -0.332 0.000 2.460 131 I HA 0.345 nan 4.170 nan 0.000 0.298 131 I C -0.842 175.207 176.117 -0.114 0.000 0.989 131 I CA -1.090 60.110 61.300 -0.166 0.000 1.173 131 I CB 2.036 39.967 38.000 -0.115 0.000 1.338 131 I HN 0.082 8.043 8.210 -0.414 0.000 0.456 132 S N 2.710 118.373 115.700 -0.061 0.000 2.489 132 S HA -0.142 nan 4.470 nan 0.000 0.228 132 S C 0.030 174.633 174.600 0.005 0.000 0.995 132 S CA 1.967 60.157 58.200 -0.016 0.000 0.934 132 S CB 0.451 63.650 63.200 -0.001 0.000 0.771 132 S HN 0.388 8.663 8.310 -0.059 0.000 0.522 133 Q N -3.370 116.426 119.800 -0.006 0.000 2.804 133 Q HA 0.032 nan 4.340 nan 0.000 0.302 133 Q C -1.859 174.143 176.000 0.002 0.000 0.885 133 Q CA -0.412 55.397 55.803 0.010 0.000 0.759 133 Q CB 3.389 32.137 28.738 0.017 0.000 1.465 133 Q HN -0.758 7.457 8.270 -0.024 0.041 0.432 134 G N -0.192 108.617 108.800 0.014 0.000 2.582 134 G HA2 -0.276 nan 3.960 nan 0.000 0.222 134 G HA3 -0.276 nan 3.960 nan 0.000 0.222 134 G C -2.021 172.891 174.900 0.019 0.000 1.311 134 G CA -0.518 44.589 45.100 0.012 0.000 0.915 134 G HN -0.090 8.214 8.290 0.024 0.000 0.528 135 E N 0.576 120.787 120.200 0.018 0.000 2.130 135 E HA 0.194 nan 4.350 nan 0.000 0.284 135 E C -0.779 175.833 176.600 0.020 0.000 1.018 135 E CA -0.725 55.692 56.400 0.029 0.000 0.817 135 E CB 0.502 30.221 29.700 0.032 0.000 1.078 135 E HN 0.106 8.472 8.360 0.011 0.000 0.396 136 A N 4.649 127.489 122.820 0.033 0.000 2.282 136 A HA 0.272 nan 4.320 nan 0.000 0.319 136 A C -0.680 176.932 177.584 0.047 0.000 1.121 136 A CA -1.314 50.735 52.037 0.020 0.000 0.836 136 A CB 1.587 20.605 19.000 0.031 0.000 1.146 136 A HN 0.311 8.492 8.150 0.052 0.000 0.494 137 D N -0.707 119.696 120.400 0.006 0.000 2.117 137 D HA -0.136 nan 4.640 nan 0.000 0.198 137 D C 0.518 176.902 176.300 0.140 0.000 0.982 137 D CA 3.162 57.179 54.000 0.028 0.000 0.828 137 D CB 0.892 41.546 40.800 -0.244 0.000 0.967 137 D HN -0.130 8.213 8.370 -0.046 0.000 0.464 138 I N 0.251 120.890 120.570 0.115 0.000 2.354 138 I HA 0.022 nan 4.170 nan 0.000 0.286 138 I C -2.217 174.033 176.117 0.221 0.000 1.007 138 I CA -0.990 60.432 61.300 0.203 0.000 1.167 138 I CB 0.670 38.786 38.000 0.192 0.000 1.320 138 I HN -0.370 7.877 8.210 0.061 0.000 0.458 139 N N 7.668 126.505 118.700 0.227 0.000 2.479 139 N HA 0.620 nan 4.740 nan 0.000 0.285 139 N C -1.615 174.056 175.510 0.268 0.000 1.075 139 N CA 0.077 53.264 53.050 0.229 0.000 0.967 139 N CB 2.152 40.773 38.487 0.223 0.000 1.137 139 N HN -0.174 8.634 8.380 0.230 -0.290 0.472 140 I N 2.315 123.030 120.570 0.241 0.000 2.433 140 I HA 0.650 nan 4.170 nan 0.000 0.292 140 I C -2.551 173.624 176.117 0.097 0.000 1.001 140 I CA -1.095 60.344 61.300 0.231 0.000 1.119 140 I CB 2.460 40.606 38.000 0.243 0.000 1.289 140 I HN 0.648 8.984 8.210 0.210 0.000 0.438 141 A N 5.135 127.958 122.820 0.006 0.000 2.594 141 A HA 0.751 nan 4.320 nan 0.000 0.295 141 A C -2.342 174.935 177.584 -0.512 0.000 1.071 141 A CA -0.792 51.070 52.037 -0.291 0.000 0.685 141 A CB 3.739 22.347 19.000 -0.654 0.000 1.285 141 A HN 0.335 8.560 8.150 0.124 0.000 0.405 142 F N 0.570 120.240 119.950 -0.466 0.000 2.334 142 F HA 0.501 nan 4.527 nan 0.000 0.367 142 F C -0.871 174.754 175.800 -0.292 0.000 1.115 142 F CA -0.151 57.683 58.000 -0.275 0.000 1.116 142 F CB 0.891 39.786 39.000 -0.175 0.000 1.230 142 F HN 0.023 8.707 8.300 0.028 -0.367 0.484 143 Y N 3.361 123.708 120.300 0.079 0.000 2.598 143 Y HA 0.324 nan 4.550 nan 0.000 0.340 143 Y C -1.021 174.975 175.900 0.160 0.000 1.038 143 Y CA -2.385 55.736 58.100 0.036 0.000 1.100 143 Y CB 3.643 41.934 38.460 -0.282 0.000 1.281 143 Y HN 0.557 8.836 8.280 -0.002 0.000 0.488 144 Q N -0.097 119.940 119.800 0.396 0.000 2.337 144 Q HA 0.325 nan 4.340 nan 0.000 0.266 144 Q C -0.116 176.125 176.000 0.400 0.000 1.023 144 Q CA -0.836 55.178 55.803 0.352 0.000 0.829 144 Q CB 2.271 31.153 28.738 0.239 0.000 1.306 144 Q HN 0.263 8.763 8.270 0.383 0.000 0.449 145 R N 0.460 121.205 120.500 0.409 0.000 3.587 145 R HA -0.429 nan 4.340 nan 0.000 0.556 145 R C -0.459 176.013 176.300 0.287 0.000 0.241 145 R CA 1.988 58.274 56.100 0.310 0.000 1.724 145 R CB -1.776 28.633 30.300 0.181 0.000 0.885 145 R HN 0.586 9.100 8.270 0.408 0.000 0.613 146 D N 2.064 122.539 120.400 0.126 0.000 2.417 146 D HA -0.025 nan 4.640 nan 0.000 0.250 146 D C 0.026 176.338 176.300 0.021 0.000 1.166 146 D CA 1.492 55.486 54.000 -0.011 0.000 0.881 146 D CB -0.405 40.383 40.800 -0.020 0.000 1.164 146 D HN 0.207 8.641 8.370 0.107 0.000 0.467 147 H N 0.654 119.665 119.070 -0.099 0.000 3.038 147 H HA 0.098 nan 4.556 nan 0.000 0.238 147 H C -0.068 175.094 175.328 -0.277 0.000 1.246 147 H CA -0.626 55.278 56.048 -0.240 0.000 0.966 147 H CB -0.231 29.323 29.762 -0.346 0.000 2.394 147 H HN 0.169 8.115 8.280 -0.558 0.000 0.633 148 G N 3.315 111.976 108.800 -0.232 0.000 2.176 148 G HA2 -0.317 nan 3.960 nan 0.000 0.253 148 G HA3 -0.317 nan 3.960 nan 0.000 0.253 148 G C -0.563 174.254 174.900 -0.137 0.000 0.979 148 G CA 0.908 45.909 45.100 -0.165 0.000 0.641 148 G HN -0.023 8.133 8.290 -0.223 0.000 0.530 149 D N -2.371 117.917 120.400 -0.187 0.000 2.431 149 D HA 0.007 nan 4.640 nan 0.000 0.213 149 D C -0.095 176.168 176.300 -0.061 0.000 1.130 149 D CA -0.374 53.598 54.000 -0.046 0.000 0.834 149 D CB -0.319 40.608 40.800 0.211 0.000 0.985 149 D HN -0.041 8.043 8.370 -0.384 0.056 0.504 150 N N -3.166 115.447 118.700 -0.144 0.000 2.829 150 N HA -0.237 nan 4.740 nan 0.000 0.250 150 N C -0.993 174.429 175.510 -0.146 0.000 1.090 150 N CA 0.990 53.969 53.050 -0.119 0.000 0.781 150 N CB -0.824 37.622 38.487 -0.069 0.000 1.124 150 N HN -0.064 8.199 8.380 -0.196 0.000 0.559 151 S N -1.642 113.928 115.700 -0.217 0.000 2.440 151 S HA 0.261 nan 4.470 nan 0.000 0.142 151 S C -2.284 172.172 174.600 -0.241 0.000 1.578 151 S CA -1.113 56.948 58.200 -0.231 0.000 1.260 151 S CB 1.456 64.418 63.200 -0.395 0.000 1.407 151 S HN -0.525 7.762 8.310 -0.293 -0.153 0.392 152 P HA 0.113 nan 4.420 nan 0.000 0.268 152 P C -1.463 175.848 177.300 0.018 0.000 1.205 152 P CA -0.085 62.937 63.100 -0.130 0.000 0.771 152 P CB 0.370 32.039 31.700 -0.050 0.000 0.858 153 F N 1.250 121.368 119.950 0.281 0.000 2.390 153 F HA -0.104 nan 4.527 nan 0.000 0.307 153 F C 0.307 176.179 175.800 0.120 0.000 1.227 153 F CA 0.014 58.134 58.000 0.199 0.000 1.179 153 F CB 1.146 40.256 39.000 0.184 0.000 1.280 153 F HN -0.048 8.335 8.300 0.307 0.101 0.548 154 D N -2.265 118.329 120.400 0.324 0.000 2.571 154 D HA 0.032 nan 4.640 nan 0.000 0.239 154 D C 0.156 176.522 176.300 0.111 0.000 1.267 154 D CA -1.137 52.965 54.000 0.170 0.000 0.823 154 D CB 0.841 41.717 40.800 0.127 0.000 1.056 154 D HN -0.131 8.587 8.370 0.369 -0.126 0.494 155 G N -0.348 108.520 108.800 0.114 0.000 2.681 155 G HA2 -0.343 nan 3.960 nan 0.000 0.220 155 G HA3 -0.343 nan 3.960 nan 0.000 0.220 155 G C -2.462 172.444 174.900 0.011 0.000 1.353 155 G CA -0.649 44.488 45.100 0.061 0.000 0.872 155 G HN -0.590 7.801 8.290 0.168 0.000 0.557 156 P HA -0.163 nan 4.420 nan 0.000 0.265 156 P C -1.037 176.248 177.300 -0.025 0.000 1.187 156 P CA 0.122 63.203 63.100 -0.032 0.000 0.766 156 P CB 0.125 31.811 31.700 -0.022 0.000 0.820 157 N N 3.675 122.353 118.700 -0.036 0.000 2.615 157 N HA -0.420 nan 4.740 nan 0.000 0.167 157 N C 0.144 175.614 175.510 -0.067 0.000 0.858 157 N CA 1.300 54.339 53.050 -0.018 0.000 0.890 157 N CB -0.730 37.787 38.487 0.051 0.000 0.837 157 N HN 0.255 8.885 8.380 -0.056 -0.283 0.671 158 G N -0.488 108.290 108.800 -0.038 0.000 2.550 158 G HA2 -0.405 nan 3.960 nan 0.000 0.277 158 G HA3 -0.405 nan 3.960 nan 0.000 0.277 158 G C -0.961 173.901 174.900 -0.064 0.000 1.190 158 G CA -0.210 44.874 45.100 -0.027 0.000 0.971 158 G HN 0.065 8.351 8.290 -0.006 0.000 0.559 159 I N 1.391 121.959 120.570 -0.004 0.000 2.533 159 I HA -0.062 nan 4.170 nan 0.000 0.284 159 I C -0.457 175.611 176.117 -0.082 0.000 1.109 159 I CA 0.613 61.922 61.300 0.015 0.000 1.412 159 I CB 0.511 38.604 38.000 0.154 0.000 1.396 159 I HN -0.029 8.655 8.210 0.040 -0.450 0.543 160 L N 7.319 128.429 121.223 -0.189 0.000 2.249 160 L HA 0.009 nan 4.340 nan 0.000 0.207 160 L C -0.916 175.809 176.870 -0.242 0.000 1.090 160 L CA 0.884 55.545 54.840 -0.297 0.000 0.802 160 L CB -0.115 41.698 42.059 -0.411 0.000 0.947 160 L HN 0.485 8.620 8.230 -0.159 0.000 0.453 161 A N -6.265 116.455 122.820 -0.167 0.000 2.490 161 A HA 0.237 nan 4.320 nan 0.000 0.292 161 A C -2.053 175.516 177.584 -0.024 0.000 1.047 161 A CA -0.178 51.694 52.037 -0.275 0.000 0.632 161 A CB 1.837 20.427 19.000 -0.684 0.000 1.323 161 A HN -0.980 7.146 8.150 -0.041 0.000 0.448 162 H N -5.236 113.827 119.070 -0.012 0.000 3.014 162 H HA 0.353 nan 4.556 nan 0.000 0.337 162 H C -2.944 172.233 175.328 -0.252 0.000 1.320 162 H CA -0.878 55.099 56.048 -0.119 0.000 1.128 162 H CB 2.737 32.399 29.762 -0.166 0.000 1.862 162 H HN 0.798 8.867 8.280 -0.352 0.000 0.536 163 A N -1.394 121.362 122.820 -0.107 0.000 2.539 163 A HA 0.728 nan 4.320 nan 0.000 0.296 163 A C -1.995 175.418 177.584 -0.285 0.000 1.073 163 A CA -0.886 51.096 52.037 -0.092 0.000 0.700 163 A CB 3.534 22.582 19.000 0.080 0.000 1.296 163 A HN 0.131 8.160 8.150 -0.201 0.000 0.405 164 F N -0.049 119.877 119.950 -0.040 0.000 2.422 164 F HA 0.144 nan 4.527 nan 0.000 0.333 164 F C -0.516 175.258 175.800 -0.043 0.000 1.095 164 F CA -0.963 56.997 58.000 -0.066 0.000 1.038 164 F CB 2.379 41.349 39.000 -0.050 0.000 1.156 164 F HN 0.272 8.820 8.300 0.414 0.000 0.483 165 Q N 0.641 120.479 119.800 0.064 0.000 2.540 165 Q HA -0.060 nan 4.340 nan 0.000 0.256 165 Q C -1.805 174.122 176.000 -0.121 0.000 1.084 165 Q CA -1.481 54.303 55.803 -0.032 0.000 0.956 165 Q CB -0.401 28.286 28.738 -0.085 0.000 1.303 165 Q HN 0.181 8.472 8.270 0.036 0.000 0.509 166 P HA -0.219 nan 4.420 nan 0.000 0.261 166 P C -1.303 175.545 177.300 -0.753 0.000 1.173 166 P CA 0.901 63.444 63.100 -0.928 0.000 0.760 166 P CB 0.047 31.117 31.700 -1.051 0.000 0.783 167 G N 2.310 110.599 108.800 -0.852 0.000 2.315 167 G HA2 -0.017 nan 3.960 nan 0.000 0.294 167 G HA3 -0.017 nan 3.960 nan 0.000 0.294 167 G C -2.252 172.575 174.900 -0.120 0.000 1.300 167 G CA -0.330 44.543 45.100 -0.379 0.000 0.843 167 G HN -0.135 7.415 8.290 -1.234 0.000 0.527 168 Q N 1.013 120.790 119.800 -0.039 0.000 2.394 168 Q HA 0.043 nan 4.340 nan 0.000 0.248 168 Q C 1.437 177.449 176.000 0.020 0.000 0.992 168 Q CA 0.458 56.282 55.803 0.034 0.000 0.888 168 Q CB 0.509 29.257 28.738 0.018 0.000 1.257 168 Q HN 0.164 8.392 8.270 -0.069 0.000 0.462 169 G N 4.024 112.851 108.800 0.044 0.000 2.620 169 G HA2 -0.433 nan 3.960 nan 0.000 0.315 169 G HA3 -0.433 nan 3.960 nan 0.000 0.315 169 G C 0.111 175.009 174.900 -0.003 0.000 1.179 169 G CA 1.440 46.549 45.100 0.016 0.000 0.971 169 G HN 0.409 8.743 8.290 0.073 0.000 0.544 170 I N 6.197 126.704 120.570 -0.104 0.000 2.614 170 I HA -0.104 nan 4.170 nan 0.000 0.258 170 I C 0.269 176.261 176.117 -0.207 0.000 1.189 170 I CA -0.016 61.124 61.300 -0.267 0.000 1.462 170 I CB 0.530 38.178 38.000 -0.587 0.000 1.092 170 I HN -0.035 8.108 8.210 -0.112 0.000 0.442 171 G N -2.239 106.517 108.800 -0.074 0.000 2.265 171 G HA2 -0.280 nan 3.960 nan 0.000 0.240 171 G HA3 -0.280 nan 3.960 nan 0.000 0.240 171 G C 0.036 175.030 174.900 0.156 0.000 1.270 171 G CA 0.994 46.097 45.100 0.004 0.000 0.901 171 G HN -0.428 7.681 8.290 -0.069 0.139 0.507 172 G N 6.497 115.432 108.800 0.226 0.000 2.267 172 G HA2 -0.453 nan 3.960 nan 0.000 0.257 172 G HA3 -0.453 nan 3.960 nan 0.000 0.257 172 G C -0.411 174.709 174.900 0.367 0.000 0.998 172 G CA 0.219 45.570 45.100 0.418 0.000 0.620 172 G HN 0.094 8.320 8.290 0.189 0.178 0.529 173 D N 3.246 123.819 120.400 0.290 0.000 2.382 173 D HA 0.159 nan 4.640 nan 0.000 0.240 173 D C -1.705 174.736 176.300 0.236 0.000 1.146 173 D CA 1.027 55.178 54.000 0.251 0.000 0.897 173 D CB 0.484 41.381 40.800 0.163 0.000 1.197 173 D HN -0.178 8.129 8.370 0.217 0.193 0.432 174 A N -0.315 122.604 122.820 0.165 0.000 2.335 174 A HA 0.800 nan 4.320 nan 0.000 0.304 174 A C -2.156 175.407 177.584 -0.034 0.000 1.118 174 A CA -1.005 51.058 52.037 0.044 0.000 0.757 174 A CB 2.436 21.577 19.000 0.236 0.000 1.188 174 A HN 0.488 8.779 8.150 0.235 0.000 0.460 175 H N 3.158 122.192 119.070 -0.060 0.000 2.466 175 H HA 0.773 nan 4.556 nan 0.000 0.338 175 H C -1.259 173.762 175.328 -0.511 0.000 1.091 175 H CA -2.924 53.048 56.048 -0.127 0.000 1.207 175 H CB 3.180 33.025 29.762 0.137 0.000 1.466 175 H HN 0.802 8.896 8.280 -0.309 0.000 0.493 176 F N 1.807 121.521 119.950 -0.393 0.000 2.480 176 F HA 0.218 nan 4.527 nan 0.000 0.329 176 F C -1.194 174.227 175.800 -0.632 0.000 1.091 176 F CA -1.443 56.167 58.000 -0.649 0.000 0.972 176 F CB 2.569 40.796 39.000 -1.288 0.000 1.150 176 F HN 0.813 9.006 8.300 -0.179 0.000 0.467 177 D N 3.485 123.489 120.400 -0.660 0.000 2.349 177 D HA -0.068 nan 4.640 nan 0.000 0.266 177 D C 0.702 177.081 176.300 0.131 0.000 1.293 177 D CA -0.116 53.460 54.000 -0.707 0.000 0.926 177 D CB 0.462 40.797 40.800 -0.775 0.000 1.090 177 D HN 0.054 8.144 8.370 -0.466 0.000 0.502 178 A N 6.693 129.629 122.820 0.194 0.000 2.125 178 A HA -0.167 nan 4.320 nan 0.000 0.219 178 A C 0.803 178.547 177.584 0.267 0.000 1.156 178 A CA 2.265 54.525 52.037 0.371 0.000 0.671 178 A CB -0.191 18.985 19.000 0.293 0.000 0.794 178 A HN 0.668 8.762 8.150 0.105 0.119 0.459 179 E N -3.323 116.959 120.200 0.135 0.000 2.502 179 E HA -0.087 nan 4.350 nan 0.000 0.194 179 E C 0.249 176.822 176.600 -0.046 0.000 1.062 179 E CA 0.348 56.782 56.400 0.056 0.000 0.867 179 E CB 0.189 29.918 29.700 0.047 0.000 0.888 179 E HN -0.469 8.185 8.360 0.095 -0.237 0.510 180 E N -0.498 119.613 120.200 -0.147 0.000 2.345 180 E HA 0.097 nan 4.350 nan 0.000 0.259 180 E C -0.450 175.830 176.600 -0.534 0.000 1.117 180 E CA -0.809 55.310 56.400 -0.468 0.000 0.913 180 E CB 1.059 30.144 29.700 -1.025 0.000 1.057 180 E HN -0.653 7.652 8.360 -0.000 0.055 0.432 181 T N 3.054 117.331 114.554 -0.462 0.000 2.727 181 T HA 0.208 nan 4.350 nan 0.000 0.298 181 T C -0.888 173.587 174.700 -0.374 0.000 0.942 181 T CA -0.295 61.630 62.100 -0.291 0.000 0.997 181 T CB -0.315 68.439 68.868 -0.189 0.000 0.917 181 T HN 0.279 8.299 8.240 -0.367 0.000 0.487 182 W N 8.107 129.445 121.300 0.064 0.000 2.390 182 W HA 0.251 nan 4.660 nan 0.000 0.312 182 W C -0.393 176.151 176.519 0.043 0.000 1.123 182 W CA -0.620 56.771 57.345 0.076 0.000 1.202 182 W CB 1.005 30.522 29.460 0.095 0.000 1.251 182 W HN 0.015 8.540 8.180 0.096 -0.288 0.511 183 T N -1.035 113.688 114.554 0.282 0.000 2.831 183 T HA 0.523 nan 4.350 nan 0.000 0.287 183 T C -1.929 172.883 174.700 0.186 0.000 1.070 183 T CA -2.225 59.971 62.100 0.161 0.000 1.010 183 T CB 2.949 71.853 68.868 0.060 0.000 1.264 183 T HN 0.864 9.318 8.240 0.357 0.000 0.532 184 N N -3.722 115.055 118.700 0.128 0.000 2.451 184 N HA 0.250 nan 4.740 nan 0.000 0.271 184 N C -0.888 174.692 175.510 0.118 0.000 1.410 184 N CA -1.005 52.131 53.050 0.142 0.000 0.884 184 N CB 0.746 39.299 38.487 0.109 0.000 1.332 184 N HN 0.166 8.598 8.380 0.088 0.000 0.498 185 T N -4.381 110.219 114.554 0.076 0.000 2.678 185 T HA 0.359 nan 4.350 nan 0.000 0.260 185 T C -0.279 174.310 174.700 -0.186 0.000 0.932 185 T CA -1.828 60.271 62.100 -0.002 0.000 1.043 185 T CB 2.204 71.041 68.868 -0.052 0.000 1.413 185 T HN -0.631 7.593 8.240 0.064 0.055 0.568 186 S N -0.973 114.448 115.700 -0.465 0.000 2.562 186 S HA -0.129 nan 4.470 nan 0.000 0.221 186 S C 0.557 174.694 174.600 -0.771 0.000 0.975 186 S CA 0.580 58.005 58.200 -1.293 0.000 0.918 186 S CB -0.013 62.635 63.200 -0.921 0.000 0.772 186 S HN 0.038 8.176 8.310 -0.287 0.000 0.531 187 A N 3.031 125.623 122.820 -0.381 0.000 2.445 187 A HA -0.084 nan 4.320 nan 0.000 0.242 187 A C -0.812 176.614 177.584 -0.265 0.000 1.075 187 A CA 0.424 52.300 52.037 -0.268 0.000 0.777 187 A CB 0.397 19.286 19.000 -0.184 0.000 1.013 187 A HN -0.657 7.250 8.150 -0.298 0.065 0.493 188 N N 0.664 119.144 118.700 -0.366 0.000 2.434 188 N HA -0.085 nan 4.740 nan 0.000 0.268 188 N C -1.363 173.793 175.510 -0.589 0.000 1.256 188 N CA 0.867 53.499 53.050 -0.697 0.000 0.914 188 N CB -0.226 37.585 38.487 -1.128 0.000 1.088 188 N HN 0.033 8.207 8.380 -0.343 0.000 0.478 189 Y N 2.788 122.917 120.300 -0.284 0.000 2.442 189 Y HA 0.071 nan 4.550 nan 0.000 0.344 189 Y C -1.623 174.309 175.900 0.053 0.000 0.976 189 Y CA -1.433 56.486 58.100 -0.302 0.000 1.040 189 Y CB 4.692 42.761 38.460 -0.652 0.000 1.228 189 Y HN 0.714 8.890 8.280 -0.174 0.000 0.451 190 N N 3.221 122.175 118.700 0.423 0.000 2.401 190 N HA 0.084 nan 4.740 nan 0.000 0.255 190 N C 0.728 176.532 175.510 0.489 0.000 1.110 190 N CA 0.256 53.582 53.050 0.460 0.000 0.949 190 N CB 1.045 39.880 38.487 0.580 0.000 1.110 190 N HN -0.139 8.553 8.380 0.520 0.000 0.490 191 L N 8.107 129.600 121.223 0.450 0.000 2.042 191 L HA -0.288 nan 4.340 nan 0.000 0.210 191 L C 0.713 177.655 176.870 0.120 0.000 1.076 191 L CA 3.220 58.224 54.840 0.275 0.000 0.749 191 L CB -0.149 41.964 42.059 0.090 0.000 0.893 191 L HN 0.104 8.584 8.230 0.417 0.000 0.432 192 F N -0.780 119.202 119.950 0.053 0.000 2.069 192 F HA -0.405 nan 4.527 nan 0.000 0.298 192 F C 1.179 176.955 175.800 -0.040 0.000 1.113 192 F CA 3.311 61.299 58.000 -0.019 0.000 1.214 192 F CB -0.369 38.629 39.000 -0.003 0.000 0.978 192 F HN -0.832 7.753 8.300 0.356 -0.072 0.474 193 L N -2.402 118.616 121.223 -0.341 0.000 2.046 193 L HA -0.437 nan 4.340 nan 0.000 0.208 193 L C 2.288 179.063 176.870 -0.157 0.000 1.077 193 L CA 3.245 57.817 54.840 -0.447 0.000 0.747 193 L CB -0.431 41.517 42.059 -0.185 0.000 0.896 193 L HN -0.492 8.052 8.230 0.072 -0.270 0.432 194 V N -1.242 118.725 119.914 0.088 0.000 2.358 194 V HA -0.443 nan 4.120 nan 0.000 0.246 194 V C 1.729 177.830 176.094 0.011 0.000 1.047 194 V CA 4.138 66.533 62.300 0.158 0.000 1.035 194 V CB -1.290 30.747 31.823 0.356 0.000 0.658 194 V HN -0.530 7.775 8.190 0.191 0.000 0.452 195 A N -1.133 121.613 122.820 -0.123 0.000 1.902 195 A HA -0.329 nan 4.320 nan 0.000 0.217 195 A C 1.639 178.715 177.584 -0.848 0.000 1.181 195 A CA 3.393 55.130 52.037 -0.501 0.000 0.623 195 A CB -0.870 17.772 19.000 -0.596 0.000 0.818 195 A HN 0.383 8.471 8.150 -0.104 0.000 0.443 196 A N -2.239 120.270 122.820 -0.518 0.000 1.933 196 A HA -0.338 nan 4.320 nan 0.000 0.218 196 A C 1.761 179.372 177.584 0.045 0.000 1.175 196 A CA 2.990 54.873 52.037 -0.257 0.000 0.628 196 A CB -0.848 17.864 19.000 -0.480 0.000 0.814 196 A HN 0.159 7.995 8.150 -0.523 0.000 0.444 197 H N -0.384 118.617 119.070 -0.115 0.000 2.326 197 H HA -0.286 nan 4.556 nan 0.000 0.301 197 H C 2.289 177.563 175.328 -0.089 0.000 1.081 197 H CA 3.879 59.915 56.048 -0.021 0.000 1.334 197 H CB 0.373 30.130 29.762 -0.007 0.000 1.385 197 H HN -0.543 7.617 8.280 -0.030 0.102 0.504 198 E N -1.341 118.820 120.200 -0.066 0.000 2.085 198 E HA -0.375 nan 4.350 nan 0.000 0.194 198 E C 2.610 179.208 176.600 -0.004 0.000 0.994 198 E CA 2.403 58.765 56.400 -0.063 0.000 0.801 198 E CB -0.757 28.800 29.700 -0.237 0.000 0.743 198 E HN -0.345 7.969 8.360 -0.077 0.000 0.453 199 F N -2.398 117.475 119.950 -0.128 0.000 2.269 199 F HA -0.251 nan 4.527 nan 0.000 0.301 199 F C 2.173 177.682 175.800 -0.485 0.000 1.082 199 F CA 1.500 59.340 58.000 -0.266 0.000 1.360 199 F CB -0.569 38.194 39.000 -0.394 0.000 1.041 199 F HN 0.102 8.126 8.300 -0.461 0.000 0.512 200 G N -1.666 106.926 108.800 -0.346 0.000 2.418 200 G HA2 -0.340 nan 3.960 nan 0.000 0.217 200 G HA3 -0.340 nan 3.960 nan 0.000 0.217 200 G C 1.168 175.814 174.900 -0.423 0.000 1.158 200 G CA 2.135 46.799 45.100 -0.726 0.000 0.771 200 G HN -0.315 7.806 8.290 -0.089 0.116 0.545 201 H N 2.107 121.051 119.070 -0.211 0.000 2.326 201 H HA -0.084 nan 4.556 nan 0.000 0.301 201 H C 3.460 178.758 175.328 -0.049 0.000 1.081 201 H CA 2.482 58.439 56.048 -0.152 0.000 1.334 201 H CB -0.337 29.332 29.762 -0.155 0.000 1.385 201 H HN -0.494 7.468 8.280 -0.377 0.093 0.504 202 S N 0.761 116.564 115.700 0.172 0.000 2.402 202 S HA -0.311 nan 4.470 nan 0.000 0.233 202 S C 1.893 176.697 174.600 0.340 0.000 1.030 202 S CA 4.108 62.469 58.200 0.269 0.000 1.003 202 S CB -0.142 63.255 63.200 0.328 0.000 0.813 202 S HN -0.261 8.152 8.310 0.171 0.000 0.477 203 L N -4.599 116.742 121.223 0.196 0.000 2.558 203 L HA -0.109 nan 4.340 nan 0.000 0.225 203 L C 0.062 177.051 176.870 0.199 0.000 1.128 203 L CA 0.521 55.535 54.840 0.290 0.000 0.868 203 L CB 0.204 42.300 42.059 0.062 0.000 1.006 203 L HN -0.603 7.530 8.230 0.024 0.112 0.454 204 G N -3.182 105.645 108.800 0.045 0.000 2.192 204 G HA2 -0.310 nan 3.960 nan 0.000 0.193 204 G HA3 -0.310 nan 3.960 nan 0.000 0.193 204 G C -0.208 174.671 174.900 -0.035 0.000 0.999 204 G CA -0.459 44.631 45.100 -0.017 0.000 0.659 204 G HN -0.386 7.729 8.290 0.039 0.198 0.503 205 L N 1.001 122.189 121.223 -0.058 0.000 2.418 205 L HA 0.128 nan 4.340 nan 0.000 0.265 205 L C -0.843 176.011 176.870 -0.027 0.000 1.143 205 L CA 0.093 54.897 54.840 -0.061 0.000 0.809 205 L CB 0.669 42.660 42.059 -0.112 0.000 1.124 205 L HN -0.314 7.856 8.230 -0.100 0.000 0.456 206 A N 1.482 124.292 122.820 -0.017 0.000 2.284 206 A HA 0.226 nan 4.320 nan 0.000 0.317 206 A C -1.051 176.539 177.584 0.010 0.000 1.120 206 A CA -0.950 51.074 52.037 -0.021 0.000 0.900 206 A CB 1.162 20.150 19.000 -0.020 0.000 1.319 206 A HN -0.168 7.978 8.150 -0.006 0.000 0.494 207 H N -0.953 118.192 119.070 0.124 0.000 2.690 207 H HA -0.040 nan 4.556 nan 0.000 0.365 207 H C -0.786 174.597 175.328 0.092 0.000 1.142 207 H CA 0.505 56.619 56.048 0.111 0.000 1.417 207 H CB 0.765 30.590 29.762 0.105 0.000 1.446 207 H HN 0.011 8.231 8.280 -0.100 0.000 0.599 208 S N 2.218 118.086 115.700 0.281 0.000 2.537 208 S HA 0.176 nan 4.470 nan 0.000 0.301 208 S C 0.156 174.920 174.600 0.273 0.000 1.092 208 S CA -1.484 56.853 58.200 0.229 0.000 1.048 208 S CB 1.898 65.231 63.200 0.223 0.000 1.053 208 S HN 0.133 8.519 8.310 0.328 0.120 0.501 209 S N 0.840 116.678 115.700 0.230 0.000 2.528 209 S HA 0.080 nan 4.470 nan 0.000 0.219 209 S C 0.267 175.056 174.600 0.314 0.000 0.985 209 S CA 0.684 59.048 58.200 0.274 0.000 0.914 209 S CB 0.457 63.753 63.200 0.160 0.000 0.776 209 S HN 0.203 8.618 8.310 0.174 0.000 0.526 210 D N 4.147 124.673 120.400 0.210 0.000 2.346 210 D HA 0.259 nan 4.640 nan 0.000 0.260 210 D C 0.368 176.594 176.300 -0.125 0.000 1.252 210 D CA -2.264 51.768 54.000 0.053 0.000 0.895 210 D CB 1.692 42.521 40.800 0.048 0.000 1.097 210 D HN -0.586 7.858 8.370 0.210 0.052 0.489 211 P HA -0.090 nan 4.420 nan 0.000 0.228 211 P C 0.449 177.391 177.300 -0.598 0.000 1.151 211 P CA 0.886 63.285 63.100 -1.169 0.000 0.770 211 P CB 0.398 31.660 31.700 -0.731 0.000 0.786 212 G N -2.772 105.859 108.800 -0.282 0.000 2.986 212 G HA2 0.028 nan 3.960 nan 0.000 0.213 212 G HA3 0.028 nan 3.960 nan 0.000 0.213 212 G C -1.204 173.659 174.900 -0.063 0.000 1.156 212 G CA -1.078 43.934 45.100 -0.147 0.000 0.763 212 G HN -0.207 8.170 8.290 -0.232 -0.227 0.547 213 A N 0.191 122.999 122.820 -0.019 0.000 2.388 213 A HA 0.127 nan 4.320 nan 0.000 0.257 213 A C 0.219 177.885 177.584 0.136 0.000 1.095 213 A CA -0.498 51.583 52.037 0.073 0.000 0.791 213 A CB 0.846 19.921 19.000 0.126 0.000 1.029 213 A HN -0.497 7.439 8.150 -0.060 0.178 0.489 214 L N 2.459 123.764 121.223 0.137 0.000 2.131 214 L HA -0.188 nan 4.340 nan 0.000 0.210 214 L C 1.349 178.400 176.870 0.302 0.000 1.092 214 L CA 3.037 57.982 54.840 0.176 0.000 0.759 214 L CB 0.458 42.590 42.059 0.122 0.000 0.903 214 L HN 0.638 9.211 8.230 0.096 -0.285 0.435 215 M N -4.293 115.470 119.600 0.272 0.000 2.682 215 M HA -0.088 nan 4.480 nan 0.000 0.235 215 M C 0.062 176.606 176.300 0.407 0.000 1.114 215 M CA -2.090 53.373 55.300 0.272 0.000 1.053 215 M CB -2.474 30.220 32.600 0.157 0.000 1.599 215 M HN -0.696 7.929 8.290 0.227 -0.198 0.520 216 Y N 3.339 123.757 120.300 0.196 0.000 2.511 216 Y HA -0.189 nan 4.550 nan 0.000 0.332 216 Y C -1.920 173.964 175.900 -0.028 0.000 1.177 216 Y CA 0.134 58.279 58.100 0.076 0.000 1.422 216 Y CB 0.773 39.252 38.460 0.033 0.000 1.271 216 Y HN -0.752 7.598 8.280 0.426 0.185 0.550 217 P HA -0.199 nan 4.420 nan 0.000 0.219 217 P C -1.349 175.690 177.300 -0.434 0.000 1.146 217 P CA 1.156 63.806 63.100 -0.750 0.000 0.808 217 P CB 0.234 31.481 31.700 -0.755 0.000 0.779 218 N N -3.206 115.308 118.700 -0.309 0.000 2.430 218 N HA 0.089 nan 4.740 nan 0.000 0.292 218 N C -1.422 174.135 175.510 0.078 0.000 1.051 218 N CA -0.480 52.538 53.050 -0.053 0.000 0.917 218 N CB 1.968 40.482 38.487 0.046 0.000 1.164 218 N HN -0.509 7.564 8.380 -0.454 0.034 0.484 219 Y N 2.826 123.109 120.300 -0.029 0.000 2.411 219 Y HA -0.097 nan 4.550 nan 0.000 0.333 219 Y C -1.009 174.951 175.900 0.100 0.000 1.186 219 Y CA 0.772 58.884 58.100 0.020 0.000 1.381 219 Y CB 0.620 39.105 38.460 0.041 0.000 1.273 219 Y HN 0.091 8.483 8.280 0.186 0.000 0.546 220 A N 7.054 129.478 122.820 -0.659 0.000 2.465 220 A HA 0.093 nan 4.320 nan 0.000 0.292 220 A C -2.419 174.806 177.584 -0.599 0.000 1.041 220 A CA -0.622 51.150 52.037 -0.442 0.000 0.718 220 A CB 2.459 21.366 19.000 -0.156 0.000 1.266 220 A HN -0.204 7.461 8.150 -0.809 0.000 0.403 221 F N -0.086 119.569 119.950 -0.493 0.000 2.484 221 F HA 0.050 nan 4.527 nan 0.000 0.360 221 F C -1.143 174.567 175.800 -0.149 0.000 1.101 221 F CA 0.273 58.104 58.000 -0.283 0.000 1.251 221 F CB 0.748 39.708 39.000 -0.068 0.000 1.132 221 F HN 0.188 8.456 8.300 -0.053 0.000 0.570 222 R N 5.824 125.711 120.500 -1.023 0.000 2.725 222 R HA 0.181 nan 4.340 nan 0.000 0.277 222 R C -1.924 173.813 176.300 -0.939 0.000 0.987 222 R CA -2.215 53.493 56.100 -0.652 0.000 0.901 222 R CB 3.120 33.253 30.300 -0.278 0.000 1.207 222 R HN -0.133 7.324 8.270 -1.355 0.000 0.463 223 E N 1.341 121.278 120.200 -0.438 0.000 2.502 223 E HA -0.054 nan 4.350 nan 0.000 0.261 223 E C 0.288 176.836 176.600 -0.087 0.000 0.974 223 E CA 0.498 56.761 56.400 -0.228 0.000 0.936 223 E CB 0.497 30.184 29.700 -0.021 0.000 0.926 223 E HN 0.197 8.414 8.360 -0.239 0.000 0.459 224 T N -3.495 111.040 114.554 -0.033 0.000 2.990 224 T HA 0.214 nan 4.350 nan 0.000 0.249 224 T C 2.215 176.924 174.700 0.014 0.000 1.039 224 T CA 0.605 62.735 62.100 0.050 0.000 1.036 224 T CB 0.662 69.575 68.868 0.075 0.000 0.994 224 T HN -0.011 8.235 8.240 0.011 0.000 0.489 225 S N 3.262 118.974 115.700 0.020 0.000 2.400 225 S HA -0.305 nan 4.470 nan 0.000 0.234 225 S C 0.691 175.283 174.600 -0.013 0.000 1.049 225 S CA 2.681 60.877 58.200 -0.007 0.000 1.039 225 S CB -0.158 63.052 63.200 0.016 0.000 0.856 225 S HN 0.520 8.858 8.310 0.047 0.000 0.465 226 N N -1.001 117.714 118.700 0.024 0.000 2.598 226 N HA 0.141 nan 4.740 nan 0.000 0.295 226 N C -2.141 173.398 175.510 0.047 0.000 1.729 226 N CA -0.767 52.292 53.050 0.016 0.000 0.877 226 N CB -0.203 38.284 38.487 0.000 0.000 1.405 226 N HN -0.387 8.011 8.380 0.051 0.013 0.491 227 Y N 2.606 122.891 120.300 -0.026 0.000 2.597 227 Y HA -0.236 nan 4.550 nan 0.000 0.336 227 Y C -1.312 174.604 175.900 0.027 0.000 1.216 227 Y CA 1.358 59.472 58.100 0.024 0.000 1.463 227 Y CB 0.684 39.237 38.460 0.156 0.000 1.303 227 Y HN -0.419 7.873 8.280 0.176 0.093 0.576 228 S N 4.606 119.881 115.700 -0.708 0.000 2.588 228 S HA 0.037 nan 4.470 nan 0.000 0.275 228 S C -1.633 172.514 174.600 -0.755 0.000 1.130 228 S CA -1.161 56.737 58.200 -0.503 0.000 0.855 228 S CB 2.558 65.599 63.200 -0.266 0.000 1.116 228 S HN 0.022 7.685 8.310 -1.078 0.000 0.472 229 L N 2.360 123.326 121.223 -0.429 0.000 2.559 229 L HA 0.089 nan 4.340 nan 0.000 0.274 229 L C -1.639 175.067 176.870 -0.273 0.000 1.205 229 L CA -0.402 54.222 54.840 -0.361 0.000 0.907 229 L CB -0.513 41.350 42.059 -0.326 0.000 1.153 229 L HN 0.181 8.232 8.230 -0.298 0.000 0.490 230 P HA 0.150 nan 4.420 nan 0.000 0.272 230 P C 0.017 177.274 177.300 -0.071 0.000 1.223 230 P CA -0.627 62.398 63.100 -0.125 0.000 0.784 230 P CB 1.061 32.724 31.700 -0.063 0.000 0.923 231 Q N 2.312 122.082 119.800 -0.050 0.000 2.135 231 Q HA -0.376 nan 4.340 nan 0.000 0.204 231 Q C 2.411 178.419 176.000 0.014 0.000 0.981 231 Q CA 3.822 59.614 55.803 -0.018 0.000 0.856 231 Q CB -0.411 28.317 28.738 -0.017 0.000 0.902 231 Q HN 0.529 8.762 8.270 -0.060 0.000 0.425 232 D N -2.228 118.185 120.400 0.022 0.000 2.178 232 D HA -0.202 nan 4.640 nan 0.000 0.202 232 D C 1.840 178.192 176.300 0.086 0.000 0.974 232 D CA 3.222 57.254 54.000 0.052 0.000 0.841 232 D CB -0.228 40.605 40.800 0.056 0.000 0.953 232 D HN 0.307 8.671 8.370 0.007 0.010 0.478 233 D N -0.468 119.982 120.400 0.085 0.000 2.149 233 D HA -0.178 nan 4.640 nan 0.000 0.201 233 D C 2.352 178.767 176.300 0.193 0.000 0.972 233 D CA 3.252 57.347 54.000 0.157 0.000 0.835 233 D CB 0.079 40.933 40.800 0.090 0.000 0.966 233 D HN -0.523 7.756 8.370 0.043 0.117 0.476 234 I N 0.537 121.166 120.570 0.100 0.000 2.179 234 I HA -0.577 nan 4.170 nan 0.000 0.242 234 I C 1.559 177.754 176.117 0.130 0.000 1.088 234 I CA 4.119 65.486 61.300 0.111 0.000 1.357 234 I CB -0.089 37.939 38.000 0.046 0.000 1.051 234 I HN -0.329 7.907 8.210 0.043 0.000 0.409 235 D N -0.979 119.480 120.400 0.099 0.000 2.149 235 D HA -0.276 nan 4.640 nan 0.000 0.198 235 D C 2.829 179.196 176.300 0.111 0.000 0.990 235 D CA 3.441 57.495 54.000 0.090 0.000 0.839 235 D CB -0.808 40.032 40.800 0.067 0.000 0.948 235 D HN -0.204 8.214 8.370 0.080 0.000 0.460 236 G N -0.336 108.549 108.800 0.142 0.000 2.453 236 G HA2 -0.268 nan 3.960 nan 0.000 0.215 236 G HA3 -0.268 nan 3.960 nan 0.000 0.215 236 G C 1.343 176.344 174.900 0.169 0.000 1.201 236 G CA 2.022 47.210 45.100 0.148 0.000 0.784 236 G HN -0.461 7.814 8.290 0.150 0.105 0.545 237 I N -0.608 120.123 120.570 0.267 0.000 2.394 237 I HA -0.346 nan 4.170 nan 0.000 0.251 237 I C 1.847 178.138 176.117 0.289 0.000 1.136 237 I CA 2.193 63.688 61.300 0.324 0.000 1.425 237 I CB -0.963 37.304 38.000 0.446 0.000 1.079 237 I HN -0.589 7.817 8.210 0.327 0.000 0.425 238 Q N -0.417 119.513 119.800 0.217 0.000 2.170 238 Q HA -0.338 nan 4.340 nan 0.000 0.203 238 Q C 1.482 177.549 176.000 0.112 0.000 0.976 238 Q CA 2.920 58.822 55.803 0.165 0.000 0.858 238 Q CB -0.531 28.282 28.738 0.124 0.000 0.907 238 Q HN -0.183 8.215 8.270 0.213 0.000 0.433 239 A N -2.705 120.165 122.820 0.084 0.000 2.066 239 A HA -0.059 nan 4.320 nan 0.000 0.218 239 A C 0.609 178.182 177.584 -0.018 0.000 1.157 239 A CA 1.897 53.955 52.037 0.034 0.000 0.670 239 A CB 0.068 19.086 19.000 0.030 0.000 0.804 239 A HN -0.404 7.697 8.150 0.102 0.111 0.453 240 I N -3.431 117.107 120.570 -0.052 0.000 2.429 240 I HA -0.222 nan 4.170 nan 0.000 0.247 240 I C 0.917 176.793 176.117 -0.402 0.000 1.099 240 I CA 2.912 64.051 61.300 -0.268 0.000 1.422 240 I CB 0.832 38.588 38.000 -0.406 0.000 1.112 240 I HN -0.759 7.310 8.210 0.027 0.158 0.430 241 Y N -2.148 118.188 120.300 0.060 0.000 2.737 241 Y HA 0.007 nan 4.550 nan 0.000 0.190 241 Y C 0.457 176.388 175.900 0.052 0.000 0.946 241 Y CA 0.797 58.933 58.100 0.059 0.000 1.347 241 Y CB 1.307 39.811 38.460 0.073 0.000 1.071 241 Y HN -0.086 8.244 8.280 0.084 0.000 0.460 242 G N 0.000 108.962 108.800 0.271 0.000 5.446 242 G HA2 0.000 nan 3.960 nan 0.000 0.244 242 G HA3 0.000 nan 3.960 nan 0.000 0.244 242 G CA 0.000 45.193 45.100 0.155 0.000 0.502 242 G HN 0.000 8.500 8.290 0.351 0.000 0.925