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 1a85_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 0.000 175.434 175.510 -0.126 0.000 1.280 85 N CA 0.000 52.990 53.050 -0.099 0.000 0.885 85 N CB 0.000 38.425 38.487 -0.102 0.000 1.341 86 P HA 0.066 nan 4.420 nan 0.000 0.271 86 P C -1.985 175.190 177.300 -0.208 0.000 1.216 86 P CA 0.085 63.080 63.100 -0.175 0.000 0.771 86 P CB 0.602 32.187 31.700 -0.191 0.000 0.864 87 K N -0.109 120.162 120.400 -0.216 0.000 2.532 87 K HA 0.272 nan 4.320 nan 0.000 0.265 87 K C -0.872 175.698 176.600 -0.050 0.000 0.948 87 K CA -1.055 55.131 56.287 -0.169 0.000 0.842 87 K CB 2.546 34.879 32.500 -0.278 0.000 1.392 87 K HN -0.122 8.011 8.250 -0.195 0.000 0.436 88 W N 1.548 122.987 121.300 0.231 0.000 2.218 88 W HA -0.026 nan 4.660 nan 0.000 0.326 88 W C 0.287 176.911 176.519 0.175 0.000 1.276 88 W CA 0.162 57.617 57.345 0.183 0.000 1.210 88 W CB 0.768 30.334 29.460 0.177 0.000 1.143 88 W HN 0.133 8.685 8.180 0.619 0.000 0.563 89 E N 0.957 121.359 120.200 0.336 0.000 2.465 89 E HA 0.026 nan 4.350 nan 0.000 0.195 89 E C -0.791 175.912 176.600 0.172 0.000 1.028 89 E CA -0.062 56.460 56.400 0.204 0.000 0.899 89 E CB 0.105 29.879 29.700 0.123 0.000 1.032 89 E HN 0.190 8.764 8.360 0.356 0.000 0.468 90 R N -1.563 119.052 120.500 0.192 0.000 2.750 90 R HA 0.237 nan 4.340 nan 0.000 0.281 90 R C -0.037 176.248 176.300 -0.024 0.000 0.972 90 R CA -0.008 56.129 56.100 0.062 0.000 0.912 90 R CB 1.990 32.309 30.300 0.033 0.000 1.187 90 R HN -0.635 7.742 8.270 0.308 0.078 0.464 91 T N -0.464 114.032 114.554 -0.096 0.000 3.010 91 T HA -0.019 nan 4.350 nan 0.000 0.252 91 T C -0.336 174.152 174.700 -0.353 0.000 1.047 91 T CA 1.007 62.983 62.100 -0.207 0.000 1.140 91 T CB 0.591 69.374 68.868 -0.142 0.000 0.885 91 T HN 0.228 8.426 8.240 -0.070 0.000 0.464 92 N N 1.182 119.716 118.700 -0.277 0.000 2.420 92 N HA 0.392 nan 4.740 nan 0.000 0.249 92 N C -1.751 173.559 175.510 -0.334 0.000 1.033 92 N CA -0.376 52.485 53.050 -0.315 0.000 0.944 92 N CB 0.611 38.979 38.487 -0.199 0.000 1.113 92 N HN -0.282 7.982 8.380 -0.195 0.000 0.502 93 L N 5.525 126.470 121.223 -0.463 0.000 2.334 93 L HA 0.606 nan 4.340 nan 0.000 0.276 93 L C -0.814 175.908 176.870 -0.247 0.000 1.014 93 L CA -1.541 53.046 54.840 -0.421 0.000 0.815 93 L CB 2.987 44.670 42.059 -0.627 0.000 1.268 93 L HN 0.633 8.496 8.230 -0.612 0.000 0.428 94 T N -1.126 113.311 114.554 -0.196 0.000 2.928 94 T HA 0.780 nan 4.350 nan 0.000 0.284 94 T C -1.172 173.500 174.700 -0.047 0.000 1.008 94 T CA -2.401 59.618 62.100 -0.133 0.000 1.057 94 T CB 1.400 70.191 68.868 -0.129 0.000 1.018 94 T HN 0.154 8.545 8.240 -0.229 -0.289 0.493 95 Y N -2.625 117.576 120.300 -0.164 0.000 2.581 95 Y HA 0.933 nan 4.550 nan 0.000 0.345 95 Y C -3.059 172.823 175.900 -0.030 0.000 1.036 95 Y CA -2.438 55.598 58.100 -0.108 0.000 1.042 95 Y CB 3.205 41.547 38.460 -0.197 0.000 1.289 95 Y HN 0.297 8.389 8.280 -0.314 0.000 0.471 96 R N 0.383 120.997 120.500 0.190 0.000 2.533 96 R HA 0.499 nan 4.340 nan 0.000 0.288 96 R C -2.310 174.090 176.300 0.168 0.000 1.039 96 R CA -1.132 55.027 56.100 0.098 0.000 0.909 96 R CB 4.455 34.785 30.300 0.050 0.000 1.195 96 R HN 0.372 8.824 8.270 0.303 0.000 0.438 97 I N 8.290 128.930 120.570 0.118 0.000 2.287 97 I HA 0.090 nan 4.170 nan 0.000 0.290 97 I C -0.613 175.458 176.117 -0.077 0.000 1.069 97 I CA 0.131 61.432 61.300 0.002 0.000 1.237 97 I CB -0.841 37.101 38.000 -0.096 0.000 1.418 97 I HN 0.787 9.057 8.210 0.100 0.000 0.481 98 R N 6.104 126.585 120.500 -0.031 0.000 2.092 98 R HA -0.240 nan 4.340 nan 0.000 0.231 98 R C 0.270 176.556 176.300 -0.024 0.000 1.119 98 R CA 2.287 58.389 56.100 0.003 0.000 0.970 98 R CB 0.439 30.771 30.300 0.054 0.000 0.864 98 R HN 0.823 9.087 8.270 -0.008 0.000 0.440 99 N N -3.321 115.310 118.700 -0.115 0.000 2.902 99 N HA 0.103 nan 4.740 nan 0.000 0.268 99 N C -2.127 173.226 175.510 -0.262 0.000 1.450 99 N CA -1.061 51.953 53.050 -0.060 0.000 0.819 99 N CB 1.293 39.809 38.487 0.049 0.000 1.540 99 N HN -0.825 7.464 8.380 -0.153 0.000 0.545 100 Y N -2.854 117.427 120.300 -0.032 0.000 2.602 100 Y HA 0.107 nan 4.550 nan 0.000 0.342 100 Y C -0.575 174.972 175.900 -0.589 0.000 1.029 100 Y CA -0.940 56.998 58.100 -0.271 0.000 1.080 100 Y CB 2.285 40.640 38.460 -0.175 0.000 1.284 100 Y HN -0.397 7.995 8.280 0.186 0.000 0.485 101 T N 1.740 115.789 114.554 -0.842 0.000 2.795 101 T HA 0.437 nan 4.350 nan 0.000 0.282 101 T C -0.044 174.499 174.700 -0.261 0.000 0.980 101 T CA -3.943 57.746 62.100 -0.686 0.000 1.012 101 T CB 0.127 68.445 68.868 -0.918 0.000 0.936 101 T HN 0.165 7.874 8.240 -0.885 0.000 0.457 102 P HA 0.005 nan 4.420 nan 0.000 0.226 102 P C 0.050 177.322 177.300 -0.047 0.000 1.153 102 P CA 1.602 64.664 63.100 -0.065 0.000 0.777 102 P CB 0.289 31.970 31.700 -0.032 0.000 0.794 103 Q N -2.660 117.119 119.800 -0.035 0.000 2.152 103 Q HA -0.231 nan 4.340 nan 0.000 0.206 103 Q C -0.257 175.743 176.000 -0.001 0.000 0.985 103 Q CA 2.342 58.149 55.803 0.007 0.000 0.863 103 Q CB 0.591 29.377 28.738 0.081 0.000 0.904 103 Q HN -0.216 7.970 8.270 -0.048 0.056 0.422 104 L N -2.344 118.864 121.223 -0.025 0.000 2.301 104 L HA 0.382 nan 4.340 nan 0.000 0.264 104 L C -0.968 175.879 176.870 -0.038 0.000 1.016 104 L CA -1.864 52.967 54.840 -0.015 0.000 0.821 104 L CB 3.326 45.387 42.059 0.004 0.000 1.346 104 L HN -0.782 7.391 8.230 -0.060 0.021 0.429 105 S N 1.691 117.371 115.700 -0.032 0.000 2.606 105 S HA 0.005 nan 4.470 nan 0.000 0.257 105 S C 0.850 175.408 174.600 -0.071 0.000 1.327 105 S CA 0.014 58.179 58.200 -0.059 0.000 0.984 105 S CB 1.203 64.376 63.200 -0.045 0.000 0.941 105 S HN 0.550 9.243 8.310 -0.017 -0.393 0.576 106 E N 1.103 121.209 120.200 -0.156 0.000 2.152 106 E HA -0.275 nan 4.350 nan 0.000 0.192 106 E C 1.907 178.490 176.600 -0.028 0.000 0.983 106 E CA 3.263 59.517 56.400 -0.244 0.000 0.818 106 E CB -0.402 28.951 29.700 -0.579 0.000 0.758 106 E HN 0.712 8.965 8.360 -0.179 0.000 0.467 107 A N 0.372 123.176 122.820 -0.027 0.000 1.873 107 A HA -0.213 nan 4.320 nan 0.000 0.215 107 A C 2.128 179.743 177.584 0.051 0.000 1.186 107 A CA 3.069 55.119 52.037 0.021 0.000 0.616 107 A CB -0.899 18.102 19.000 0.002 0.000 0.823 107 A HN -0.353 7.744 8.150 -0.061 0.017 0.442 108 E N -1.442 118.779 120.200 0.035 0.000 2.077 108 E HA -0.377 nan 4.350 nan 0.000 0.193 108 E C 2.601 179.244 176.600 0.071 0.000 0.989 108 E CA 3.111 59.537 56.400 0.044 0.000 0.800 108 E CB -0.131 29.585 29.700 0.028 0.000 0.746 108 E HN -0.317 8.051 8.360 0.012 0.000 0.452 109 V N 0.005 119.975 119.914 0.093 0.000 2.343 109 V HA -0.396 nan 4.120 nan 0.000 0.247 109 V C 2.032 178.218 176.094 0.153 0.000 1.051 109 V CA 4.476 66.846 62.300 0.117 0.000 1.036 109 V CB -0.859 31.084 31.823 0.200 0.000 0.654 109 V HN -0.281 7.959 8.190 0.083 0.000 0.451 110 E N -1.161 119.164 120.200 0.209 0.000 2.106 110 E HA -0.365 nan 4.350 nan 0.000 0.192 110 E C 2.375 179.084 176.600 0.181 0.000 0.984 110 E CA 3.157 59.691 56.400 0.224 0.000 0.806 110 E CB -0.282 29.561 29.700 0.240 0.000 0.750 110 E HN -0.063 8.433 8.360 0.225 0.000 0.458 111 R N -0.192 120.387 120.500 0.132 0.000 2.075 111 R HA -0.251 nan 4.340 nan 0.000 0.232 111 R C 1.919 178.287 176.300 0.113 0.000 1.126 111 R CA 2.152 58.315 56.100 0.105 0.000 0.963 111 R CB -0.921 29.414 30.300 0.059 0.000 0.858 111 R HN 0.252 8.488 8.270 0.116 0.103 0.435 112 A N 0.029 122.916 122.820 0.111 0.000 1.873 112 A HA -0.275 nan 4.320 nan 0.000 0.218 112 A C 2.392 180.095 177.584 0.198 0.000 1.193 112 A CA 3.111 55.241 52.037 0.155 0.000 0.629 112 A CB -0.907 18.164 19.000 0.119 0.000 0.826 112 A HN 0.041 8.250 8.150 0.098 0.000 0.447 113 I N -2.298 118.358 120.570 0.144 0.000 2.179 113 I HA -0.484 nan 4.170 nan 0.000 0.242 113 I C 2.044 178.288 176.117 0.212 0.000 1.088 113 I CA 1.770 63.164 61.300 0.157 0.000 1.357 113 I CB -1.591 36.500 38.000 0.151 0.000 1.051 113 I HN -0.354 7.931 8.210 0.126 0.000 0.409 114 K N 0.641 121.193 120.400 0.254 0.000 2.020 114 K HA -0.469 nan 4.320 nan 0.000 0.212 114 K C 2.186 178.951 176.600 0.274 0.000 1.050 114 K CA 3.977 60.439 56.287 0.292 0.000 0.929 114 K CB -0.247 32.403 32.500 0.250 0.000 0.714 114 K HN -0.069 8.322 8.250 0.236 0.000 0.443 115 D N -1.250 119.294 120.400 0.239 0.000 2.178 115 D HA -0.195 nan 4.640 nan 0.000 0.202 115 D C 2.200 178.754 176.300 0.424 0.000 0.974 115 D CA 3.027 57.176 54.000 0.248 0.000 0.841 115 D CB -0.561 40.275 40.800 0.060 0.000 0.953 115 D HN -0.270 8.224 8.370 0.206 0.000 0.478 116 A N -0.427 122.646 122.820 0.422 0.000 1.930 116 A HA -0.166 nan 4.320 nan 0.000 0.217 116 A C 2.157 179.911 177.584 0.284 0.000 1.175 116 A CA 2.913 55.104 52.037 0.257 0.000 0.627 116 A CB -0.565 18.451 19.000 0.026 0.000 0.815 116 A HN -0.276 8.105 8.150 0.385 0.000 0.443 117 F N -2.318 117.746 119.950 0.189 0.000 2.163 117 F HA -0.288 nan 4.527 nan 0.000 0.297 117 F C 2.092 177.951 175.800 0.097 0.000 1.094 117 F CA 3.231 61.147 58.000 -0.140 0.000 1.290 117 F CB -0.258 38.337 39.000 -0.675 0.000 1.017 117 F HN -0.423 8.018 8.300 0.235 0.000 0.483 118 E N -0.281 120.128 120.200 0.349 0.000 2.070 118 E HA -0.433 nan 4.350 nan 0.000 0.197 118 E C 2.610 179.361 176.600 0.251 0.000 1.004 118 E CA 3.209 59.785 56.400 0.293 0.000 0.805 118 E CB -0.673 29.162 29.700 0.225 0.000 0.744 118 E HN -0.205 8.357 8.360 0.337 0.000 0.451 119 L N -2.388 118.949 121.223 0.190 0.000 2.010 119 L HA -0.382 nan 4.340 nan 0.000 0.219 119 L C 2.137 178.987 176.870 -0.033 0.000 1.077 119 L CA 3.058 57.904 54.840 0.009 0.000 0.773 119 L CB -0.529 41.414 42.059 -0.192 0.000 0.892 119 L HN -0.470 7.902 8.230 0.237 0.000 0.436 120 W N -4.809 116.619 121.300 0.213 0.000 2.436 120 W HA -0.222 nan 4.660 nan 0.000 0.284 120 W C 2.904 179.585 176.519 0.271 0.000 1.225 120 W CA 1.609 59.095 57.345 0.235 0.000 1.271 120 W CB -0.251 29.373 29.460 0.273 0.000 1.114 120 W HN -0.890 7.463 8.180 0.288 0.000 0.559 121 S N 0.652 116.694 115.700 0.570 0.000 2.370 121 S HA -0.232 nan 4.470 nan 0.000 0.226 121 S C 2.398 177.133 174.600 0.224 0.000 1.033 121 S CA 3.412 61.853 58.200 0.402 0.000 1.011 121 S CB -0.121 63.320 63.200 0.401 0.000 0.852 121 S HN -0.003 8.592 8.310 0.601 0.075 0.457 122 V N -5.151 114.874 119.914 0.185 0.000 3.305 122 V HA 0.048 nan 4.120 nan 0.000 0.269 122 V C 0.287 176.441 176.094 0.100 0.000 1.157 122 V CA 1.737 64.106 62.300 0.114 0.000 1.157 122 V CB -1.171 30.700 31.823 0.081 0.000 0.772 122 V HN -0.133 8.179 8.190 0.203 0.000 0.498 123 A N -0.574 122.329 122.820 0.139 0.000 2.470 123 A HA 0.357 nan 4.320 nan 0.000 0.251 123 A C -0.970 176.713 177.584 0.164 0.000 1.245 123 A CA 0.007 52.124 52.037 0.134 0.000 0.932 123 A CB 0.703 19.787 19.000 0.140 0.000 1.037 123 A HN -0.125 7.976 8.150 0.190 0.163 0.522 124 S N -0.792 114.999 115.700 0.153 0.000 2.705 124 S HA 0.356 nan 4.470 nan 0.000 0.280 124 S C -2.485 172.141 174.600 0.043 0.000 1.174 124 S CA -1.590 56.680 58.200 0.118 0.000 0.823 124 S CB 0.902 64.170 63.200 0.113 0.000 1.162 124 S HN -0.463 7.877 8.310 0.148 0.059 0.487 125 P HA 0.317 nan 4.420 nan 0.000 0.261 125 P C -1.541 175.669 177.300 -0.150 0.000 1.352 125 P CA -0.133 62.942 63.100 -0.041 0.000 0.891 125 P CB 0.113 31.811 31.700 -0.003 0.000 1.383 126 L N -0.319 120.760 121.223 -0.239 0.000 2.397 126 L HA 0.040 nan 4.340 nan 0.000 0.271 126 L C -0.890 175.661 176.870 -0.532 0.000 1.148 126 L CA 0.231 54.773 54.840 -0.497 0.000 0.825 126 L CB 0.643 42.289 42.059 -0.688 0.000 1.117 126 L HN -0.776 7.273 8.230 -0.170 0.079 0.456 127 I N 1.390 121.552 120.570 -0.679 0.000 2.466 127 I HA 0.263 nan 4.170 nan 0.000 0.289 127 I C -1.527 174.189 176.117 -0.669 0.000 1.026 127 I CA -0.788 60.233 61.300 -0.465 0.000 1.078 127 I CB 3.027 40.887 38.000 -0.234 0.000 1.249 127 I HN 0.687 8.357 8.210 -0.718 0.109 0.429 128 F N 5.364 125.217 119.950 -0.162 0.000 2.458 128 F HA 0.574 nan 4.527 nan 0.000 0.336 128 F C -0.496 175.225 175.800 -0.131 0.000 1.114 128 F CA -1.378 56.472 58.000 -0.250 0.000 0.987 128 F CB 2.226 40.922 39.000 -0.506 0.000 1.130 128 F HN 0.180 8.514 8.300 0.055 0.000 0.458 129 T N 5.886 120.445 114.554 0.008 0.000 2.841 129 T HA 0.323 nan 4.350 nan 0.000 0.285 129 T C -1.558 172.916 174.700 -0.377 0.000 0.991 129 T CA -0.716 61.319 62.100 -0.109 0.000 0.966 129 T CB 1.948 70.742 68.868 -0.123 0.000 0.962 129 T HN 0.698 8.924 8.240 -0.024 0.000 0.438 130 R N 7.646 127.808 120.500 -0.562 0.000 2.340 130 R HA 0.518 nan 4.340 nan 0.000 0.300 130 R C -0.565 175.463 176.300 -0.453 0.000 1.069 130 R CA 0.267 55.791 56.100 -0.961 0.000 0.984 130 R CB 0.737 30.595 30.300 -0.738 0.000 1.003 130 R HN 0.361 8.445 8.270 -0.309 0.000 0.459 131 I N 1.683 122.021 120.570 -0.387 0.000 2.530 131 I HA 0.404 nan 4.170 nan 0.000 0.297 131 I C -1.118 174.928 176.117 -0.119 0.000 1.011 131 I CA -1.374 59.814 61.300 -0.187 0.000 1.107 131 I CB 2.645 40.567 38.000 -0.130 0.000 1.285 131 I HN 0.517 8.429 8.210 -0.498 0.000 0.436 132 S N 2.509 118.173 115.700 -0.060 0.000 2.470 132 S HA -0.144 nan 4.470 nan 0.000 0.225 132 S C 0.091 174.698 174.600 0.012 0.000 1.006 132 S CA 1.640 59.835 58.200 -0.009 0.000 0.934 132 S CB 0.481 63.685 63.200 0.008 0.000 0.778 132 S HN 0.375 8.650 8.310 -0.059 0.000 0.517 133 Q N -2.685 117.115 119.800 -0.000 0.000 2.633 133 Q HA 0.071 nan 4.340 nan 0.000 0.289 133 Q C -1.832 174.172 176.000 0.005 0.000 0.940 133 Q CA -0.525 55.287 55.803 0.015 0.000 0.785 133 Q CB 3.152 31.903 28.738 0.021 0.000 1.467 133 Q HN -0.677 7.546 8.270 -0.018 0.035 0.401 134 G N 0.192 109.002 108.800 0.016 0.000 2.498 134 G HA2 -0.242 nan 3.960 nan 0.000 0.651 134 G HA3 -0.242 nan 3.960 nan 0.000 0.651 134 G C -2.078 172.833 174.900 0.019 0.000 1.284 134 G CA -0.615 44.492 45.100 0.012 0.000 0.950 134 G HN -0.175 8.131 8.290 0.026 0.000 0.511 135 E N 0.365 120.575 120.200 0.017 0.000 2.194 135 E HA 0.275 nan 4.350 nan 0.000 0.284 135 E C -0.966 175.645 176.600 0.019 0.000 1.035 135 E CA -0.919 55.498 56.400 0.028 0.000 0.836 135 E CB 0.266 29.983 29.700 0.029 0.000 1.070 135 E HN 0.016 8.383 8.360 0.011 0.000 0.401 136 A N 4.632 127.472 122.820 0.033 0.000 2.354 136 A HA 0.353 nan 4.320 nan 0.000 0.321 136 A C -0.759 176.852 177.584 0.044 0.000 1.125 136 A CA -1.473 50.574 52.037 0.016 0.000 0.799 136 A CB 2.699 21.713 19.000 0.023 0.000 1.293 136 A HN 0.068 8.250 8.150 0.054 0.000 0.452 137 D N -0.239 120.160 120.400 -0.001 0.000 2.084 137 D HA -0.192 nan 4.640 nan 0.000 0.194 137 D C 0.744 177.128 176.300 0.141 0.000 0.990 137 D CA 3.356 57.367 54.000 0.017 0.000 0.826 137 D CB 0.798 41.430 40.800 -0.280 0.000 0.971 137 D HN 0.073 8.412 8.370 -0.050 0.000 0.453 138 I N 0.266 120.902 120.570 0.110 0.000 2.371 138 I HA 0.018 nan 4.170 nan 0.000 0.282 138 I C -2.033 174.225 176.117 0.236 0.000 1.031 138 I CA -1.107 60.322 61.300 0.215 0.000 1.180 138 I CB -0.002 38.114 38.000 0.194 0.000 1.336 138 I HN -0.453 7.781 8.210 0.040 0.000 0.467 139 N N 7.636 126.482 118.700 0.243 0.000 2.529 139 N HA 0.504 nan 4.740 nan 0.000 0.278 139 N C -1.514 174.172 175.510 0.295 0.000 1.146 139 N CA 0.824 54.020 53.050 0.243 0.000 0.980 139 N CB 1.619 40.249 38.487 0.237 0.000 1.124 139 N HN -0.388 8.402 8.380 0.257 -0.256 0.458 140 I N 1.884 122.600 120.570 0.244 0.000 2.436 140 I HA 0.618 nan 4.170 nan 0.000 0.289 140 I C -2.524 173.618 176.117 0.042 0.000 1.010 140 I CA -0.960 60.472 61.300 0.220 0.000 1.098 140 I CB 2.419 40.549 38.000 0.217 0.000 1.266 140 I HN 0.923 9.257 8.210 0.207 0.000 0.434 141 A N 5.232 128.017 122.820 -0.058 0.000 2.594 141 A HA 0.783 nan 4.320 nan 0.000 0.295 141 A C -2.281 174.941 177.584 -0.603 0.000 1.071 141 A CA -0.920 50.878 52.037 -0.397 0.000 0.685 141 A CB 3.715 22.274 19.000 -0.734 0.000 1.285 141 A HN 0.566 8.792 8.150 0.126 0.000 0.405 142 F N 0.776 120.428 119.950 -0.497 0.000 2.361 142 F HA 0.559 nan 4.527 nan 0.000 0.364 142 F C -0.832 174.739 175.800 -0.381 0.000 1.120 142 F CA -0.127 57.678 58.000 -0.325 0.000 1.102 142 F CB 1.009 39.870 39.000 -0.232 0.000 1.183 142 F HN 0.348 9.013 8.300 -0.123 -0.439 0.476 143 Y N 3.474 123.838 120.300 0.108 0.000 2.562 143 Y HA 0.309 nan 4.550 nan 0.000 0.343 143 Y C -0.993 175.020 175.900 0.188 0.000 1.025 143 Y CA -2.328 55.813 58.100 0.067 0.000 1.082 143 Y CB 3.899 42.221 38.460 -0.229 0.000 1.264 143 Y HN 0.826 9.108 8.280 0.003 0.000 0.478 144 Q N 0.520 120.565 119.800 0.408 0.000 2.282 144 Q HA 0.321 nan 4.340 nan 0.000 0.260 144 Q C 0.062 176.293 176.000 0.384 0.000 0.964 144 Q CA -0.715 55.295 55.803 0.346 0.000 0.880 144 Q CB 1.937 30.819 28.738 0.241 0.000 1.286 144 Q HN 0.283 8.805 8.270 0.419 0.000 0.445 145 R N 1.128 121.862 120.500 0.390 0.000 3.546 145 R HA -0.444 nan 4.340 nan 0.000 0.564 145 R C -0.242 176.245 176.300 0.312 0.000 0.241 145 R CA 2.360 58.649 56.100 0.315 0.000 1.740 145 R CB -1.681 28.734 30.300 0.192 0.000 0.853 145 R HN 0.631 9.133 8.270 0.388 0.000 0.621 146 D N 2.464 122.961 120.400 0.161 0.000 2.390 146 D HA -0.005 nan 4.640 nan 0.000 0.249 146 D C 0.049 176.391 176.300 0.069 0.000 1.144 146 D CA 1.397 55.422 54.000 0.040 0.000 0.880 146 D CB -0.288 40.511 40.800 -0.002 0.000 1.182 146 D HN 0.241 8.690 8.370 0.132 0.000 0.451 147 H N 0.279 119.292 119.070 -0.095 0.000 3.064 147 H HA 0.085 nan 4.556 nan 0.000 0.232 147 H C -0.186 174.975 175.328 -0.277 0.000 1.308 147 H CA -0.542 55.359 56.048 -0.245 0.000 1.010 147 H CB -0.417 29.130 29.762 -0.359 0.000 2.408 147 H HN -0.007 7.955 8.280 -0.530 0.000 0.599 148 G N 3.037 111.686 108.800 -0.253 0.000 2.179 148 G HA2 -0.320 nan 3.960 nan 0.000 0.260 148 G HA3 -0.320 nan 3.960 nan 0.000 0.260 148 G C -0.757 174.038 174.900 -0.174 0.000 0.977 148 G CA 1.086 46.072 45.100 -0.191 0.000 0.641 148 G HN 0.027 8.184 8.290 -0.221 0.000 0.533 149 D N -1.724 118.534 120.400 -0.237 0.000 2.479 149 D HA 0.025 nan 4.640 nan 0.000 0.218 149 D C 0.139 176.371 176.300 -0.113 0.000 1.177 149 D CA -1.407 52.525 54.000 -0.114 0.000 0.830 149 D CB -0.228 40.606 40.800 0.056 0.000 1.014 149 D HN -0.068 8.040 8.370 -0.437 0.000 0.503 150 N N -2.903 115.699 118.700 -0.163 0.000 2.925 150 N HA -0.237 nan 4.740 nan 0.000 0.244 150 N C -0.921 174.511 175.510 -0.130 0.000 1.000 150 N CA 1.195 54.172 53.050 -0.121 0.000 0.895 150 N CB -0.893 37.547 38.487 -0.079 0.000 1.119 150 N HN 0.281 8.539 8.380 -0.204 0.000 0.569 151 S N -1.153 114.437 115.700 -0.183 0.000 2.216 151 S HA 0.318 nan 4.470 nan 0.000 0.156 151 S C -2.526 171.993 174.600 -0.135 0.000 1.665 151 S CA -1.455 56.655 58.200 -0.150 0.000 1.262 151 S CB 1.311 64.347 63.200 -0.272 0.000 1.207 151 S HN -0.464 7.901 8.310 -0.257 -0.209 0.427 152 P HA 0.038 nan 4.420 nan 0.000 0.271 152 P C -1.219 176.118 177.300 0.061 0.000 1.218 152 P CA -0.291 62.779 63.100 -0.050 0.000 0.780 152 P CB 0.595 32.294 31.700 -0.002 0.000 0.901 153 F N 1.056 121.192 119.950 0.310 0.000 2.408 153 F HA -0.135 nan 4.527 nan 0.000 0.303 153 F C 0.370 176.245 175.800 0.126 0.000 1.268 153 F CA 0.148 58.264 58.000 0.193 0.000 1.218 153 F CB 0.955 40.047 39.000 0.153 0.000 1.283 153 F HN 0.061 8.446 8.300 0.292 0.091 0.545 154 D N -2.641 117.954 120.400 0.326 0.000 2.582 154 D HA 0.020 nan 4.640 nan 0.000 0.246 154 D C -0.083 176.287 176.300 0.117 0.000 1.334 154 D CA -1.063 53.042 54.000 0.175 0.000 0.805 154 D CB 1.491 42.370 40.800 0.132 0.000 1.087 154 D HN -0.261 8.492 8.370 0.367 -0.163 0.499 155 G N -0.026 108.846 108.800 0.120 0.000 2.728 155 G HA2 -0.269 nan 3.960 nan 0.000 0.294 155 G HA3 -0.269 nan 3.960 nan 0.000 0.294 155 G C -2.265 172.645 174.900 0.017 0.000 1.342 155 G CA -0.719 44.421 45.100 0.067 0.000 0.866 155 G HN -0.660 7.733 8.290 0.171 0.000 0.534 156 P HA -0.220 nan 4.420 nan 0.000 0.263 156 P C -1.041 176.243 177.300 -0.028 0.000 1.175 156 P CA 0.209 63.290 63.100 -0.032 0.000 0.761 156 P CB 0.095 31.782 31.700 -0.022 0.000 0.794 157 N N 3.624 122.297 118.700 -0.045 0.000 4.875 157 N HA -0.419 nan 4.740 nan 0.000 0.299 157 N C 0.146 175.594 175.510 -0.103 0.000 0.905 157 N CA 1.288 54.312 53.050 -0.043 0.000 1.035 157 N CB -0.708 37.804 38.487 0.042 0.000 0.829 157 N HN 0.438 9.111 8.380 -0.060 -0.329 0.545 158 G N -0.144 108.614 108.800 -0.071 0.000 2.561 158 G HA2 -0.451 nan 3.960 nan 0.000 0.289 158 G HA3 -0.451 nan 3.960 nan 0.000 0.289 158 G C -0.523 174.324 174.900 -0.088 0.000 1.169 158 G CA -0.050 45.021 45.100 -0.049 0.000 0.980 158 G HN 0.110 8.380 8.290 -0.033 0.000 0.550 159 I N 5.389 125.949 120.570 -0.017 0.000 2.587 159 I HA -0.295 nan 4.170 nan 0.000 0.284 159 I C 0.108 176.175 176.117 -0.083 0.000 1.134 159 I CA 0.998 62.312 61.300 0.023 0.000 1.410 159 I CB -0.091 38.019 38.000 0.183 0.000 1.392 159 I HN -0.083 8.589 8.210 0.024 -0.448 0.545 160 L N 6.160 127.281 121.223 -0.170 0.000 2.408 160 L HA 0.066 nan 4.340 nan 0.000 0.215 160 L C -0.864 175.897 176.870 -0.183 0.000 1.081 160 L CA 0.964 55.647 54.840 -0.263 0.000 0.840 160 L CB 0.852 42.681 42.059 -0.383 0.000 1.002 160 L HN 0.380 8.532 8.230 -0.129 0.000 0.468 161 A N -6.089 116.655 122.820 -0.127 0.000 2.490 161 A HA 0.307 nan 4.320 nan 0.000 0.292 161 A C -2.181 175.406 177.584 0.004 0.000 1.047 161 A CA -0.247 51.659 52.037 -0.218 0.000 0.632 161 A CB 1.814 20.451 19.000 -0.605 0.000 1.323 161 A HN -0.911 7.213 8.150 -0.043 0.000 0.448 162 H N -5.091 113.961 119.070 -0.029 0.000 3.064 162 H HA 0.322 nan 4.556 nan 0.000 0.352 162 H C -2.744 172.375 175.328 -0.349 0.000 1.260 162 H CA -0.978 54.959 56.048 -0.184 0.000 1.160 162 H CB 2.775 32.406 29.762 -0.218 0.000 1.879 162 H HN 0.824 8.954 8.280 -0.250 0.000 0.544 163 A N -1.037 121.620 122.820 -0.272 0.000 2.515 163 A HA 0.722 nan 4.320 nan 0.000 0.296 163 A C -1.927 175.331 177.584 -0.542 0.000 1.094 163 A CA -1.068 50.821 52.037 -0.248 0.000 0.718 163 A CB 3.476 22.489 19.000 0.022 0.000 1.307 163 A HN 0.139 8.069 8.150 -0.367 0.000 0.408 164 F N -0.768 119.138 119.950 -0.075 0.000 2.425 164 F HA 0.217 nan 4.527 nan 0.000 0.331 164 F C -0.659 175.101 175.800 -0.067 0.000 1.085 164 F CA -1.343 56.594 58.000 -0.105 0.000 1.028 164 F CB 2.863 41.806 39.000 -0.095 0.000 1.177 164 F HN 0.226 8.718 8.300 0.320 0.000 0.487 165 Q N 0.054 119.870 119.800 0.025 0.000 2.492 165 Q HA 0.082 nan 4.340 nan 0.000 0.238 165 Q C -1.628 174.270 176.000 -0.171 0.000 1.045 165 Q CA -2.040 53.725 55.803 -0.063 0.000 0.934 165 Q CB -0.729 27.944 28.738 -0.107 0.000 1.276 165 Q HN 0.177 8.440 8.270 -0.011 0.000 0.521 166 P HA -0.258 nan 4.420 nan 0.000 0.263 166 P C -1.351 175.515 177.300 -0.724 0.000 1.175 166 P CA 1.158 63.615 63.100 -1.072 0.000 0.761 166 P CB -0.011 30.914 31.700 -1.291 0.000 0.794 167 G N 0.539 108.882 108.800 -0.762 0.000 2.313 167 G HA2 -0.108 nan 3.960 nan 0.000 0.296 167 G HA3 -0.108 nan 3.960 nan 0.000 0.296 167 G C -2.004 172.839 174.900 -0.095 0.000 1.356 167 G CA -0.163 44.748 45.100 -0.314 0.000 0.833 167 G HN -0.214 7.372 8.290 -1.173 0.000 0.552 168 Q N -0.732 119.058 119.800 -0.015 0.000 2.396 168 Q HA 0.149 nan 4.340 nan 0.000 0.221 168 Q C 1.650 177.669 176.000 0.031 0.000 1.025 168 Q CA -0.275 55.561 55.803 0.054 0.000 0.946 168 Q CB 0.844 29.604 28.738 0.036 0.000 1.224 168 Q HN 0.287 8.530 8.270 -0.046 0.000 0.539 169 G N 2.477 111.305 108.800 0.048 0.000 2.629 169 G HA2 -0.392 nan 3.960 nan 0.000 0.313 169 G HA3 -0.392 nan 3.960 nan 0.000 0.313 169 G C 0.091 174.989 174.900 -0.003 0.000 1.217 169 G CA 1.210 46.319 45.100 0.015 0.000 0.994 169 G HN 0.309 8.641 8.290 0.070 0.000 0.549 170 I N 5.763 126.269 120.570 -0.108 0.000 2.567 170 I HA -0.149 nan 4.170 nan 0.000 0.257 170 I C 0.239 176.238 176.117 -0.197 0.000 1.184 170 I CA 0.138 61.272 61.300 -0.276 0.000 1.451 170 I CB 0.492 38.157 38.000 -0.559 0.000 1.089 170 I HN -0.012 8.128 8.210 -0.116 0.000 0.441 171 G N -2.438 106.330 108.800 -0.053 0.000 2.287 171 G HA2 -0.340 nan 3.960 nan 0.000 0.235 171 G HA3 -0.340 nan 3.960 nan 0.000 0.235 171 G C -0.068 174.963 174.900 0.218 0.000 1.258 171 G CA 1.179 46.304 45.100 0.042 0.000 0.884 171 G HN -0.578 7.635 8.290 -0.059 0.042 0.518 172 G N 5.122 114.095 108.800 0.289 0.000 2.270 172 G HA2 -0.507 nan 3.960 nan 0.000 0.268 172 G HA3 -0.507 nan 3.960 nan 0.000 0.268 172 G C -0.096 175.070 174.900 0.443 0.000 0.982 172 G CA 0.409 45.810 45.100 0.502 0.000 0.628 172 G HN -0.080 8.151 8.290 0.210 0.184 0.544 173 D N 2.779 123.405 120.400 0.376 0.000 2.382 173 D HA 0.056 nan 4.640 nan 0.000 0.240 173 D C -1.655 174.860 176.300 0.359 0.000 1.146 173 D CA 1.341 55.548 54.000 0.345 0.000 0.897 173 D CB 0.486 41.436 40.800 0.250 0.000 1.197 173 D HN -0.330 8.132 8.370 0.315 0.097 0.432 174 A N -0.681 122.327 122.820 0.314 0.000 2.343 174 A HA 0.824 nan 4.320 nan 0.000 0.308 174 A C -2.178 175.530 177.584 0.207 0.000 1.092 174 A CA -1.061 51.079 52.037 0.172 0.000 0.751 174 A CB 2.708 21.832 19.000 0.206 0.000 1.203 174 A HN 0.863 9.231 8.150 0.363 0.000 0.452 175 H N 2.700 121.777 119.070 0.013 0.000 2.495 175 H HA 0.839 nan 4.556 nan 0.000 0.348 175 H C -1.374 173.715 175.328 -0.399 0.000 1.113 175 H CA -3.022 53.023 56.048 -0.004 0.000 1.195 175 H CB 3.467 33.423 29.762 0.323 0.000 1.521 175 H HN 0.802 9.033 8.280 -0.082 0.000 0.509 176 F N 1.208 120.975 119.950 -0.304 0.000 2.508 176 F HA 0.283 nan 4.527 nan 0.000 0.325 176 F C -1.319 174.063 175.800 -0.696 0.000 1.090 176 F CA -1.597 56.043 58.000 -0.600 0.000 0.945 176 F CB 2.833 41.148 39.000 -1.141 0.000 1.156 176 F HN 0.878 9.130 8.300 -0.079 0.000 0.463 177 D N 3.237 123.232 120.400 -0.676 0.000 2.358 177 D HA -0.036 nan 4.640 nan 0.000 0.258 177 D C 0.459 176.885 176.300 0.209 0.000 1.223 177 D CA 0.062 53.640 54.000 -0.703 0.000 0.886 177 D CB 0.771 41.169 40.800 -0.669 0.000 1.120 177 D HN 0.240 8.346 8.370 -0.439 0.000 0.482 178 A N 6.736 129.672 122.820 0.194 0.000 2.067 178 A HA -0.133 nan 4.320 nan 0.000 0.219 178 A C 0.901 178.645 177.584 0.266 0.000 1.158 178 A CA 2.324 54.568 52.037 0.345 0.000 0.661 178 A CB -0.072 19.075 19.000 0.244 0.000 0.801 178 A HN 0.636 8.719 8.150 0.075 0.112 0.452 179 E N -3.534 116.754 120.200 0.147 0.000 2.502 179 E HA -0.081 nan 4.350 nan 0.000 0.194 179 E C 0.052 176.634 176.600 -0.029 0.000 1.062 179 E CA 0.284 56.725 56.400 0.068 0.000 0.867 179 E CB 0.106 29.839 29.700 0.056 0.000 0.888 179 E HN -0.549 8.129 8.360 0.111 -0.251 0.510 180 E N -0.704 119.423 120.200 -0.122 0.000 2.318 180 E HA 0.101 nan 4.350 nan 0.000 0.265 180 E C -0.529 175.770 176.600 -0.501 0.000 1.069 180 E CA -0.837 55.293 56.400 -0.451 0.000 0.893 180 E CB 1.075 30.142 29.700 -1.055 0.000 1.076 180 E HN -0.792 7.545 8.360 0.076 0.070 0.414 181 T N 2.895 117.197 114.554 -0.420 0.000 2.729 181 T HA 0.196 nan 4.350 nan 0.000 0.296 181 T C -0.853 173.635 174.700 -0.353 0.000 0.928 181 T CA 0.277 62.219 62.100 -0.263 0.000 1.045 181 T CB 0.032 68.779 68.868 -0.202 0.000 0.902 181 T HN 0.291 8.326 8.240 -0.341 0.000 0.500 182 W N 6.716 128.030 121.300 0.023 0.000 2.433 182 W HA 0.308 nan 4.660 nan 0.000 0.315 182 W C -0.573 175.951 176.519 0.009 0.000 1.087 182 W CA -1.090 56.280 57.345 0.042 0.000 1.205 182 W CB 1.694 31.180 29.460 0.044 0.000 1.288 182 W HN 0.091 8.368 8.180 0.161 0.000 0.504 183 T N -0.316 114.391 114.554 0.254 0.000 2.910 183 T HA 0.416 nan 4.350 nan 0.000 0.287 183 T C -1.133 173.667 174.700 0.166 0.000 1.050 183 T CA -1.909 60.274 62.100 0.139 0.000 1.011 183 T CB 3.405 72.297 68.868 0.040 0.000 1.195 183 T HN 0.771 9.104 8.240 0.331 0.106 0.540 184 N N -1.235 117.527 118.700 0.103 0.000 2.184 184 N HA 0.132 nan 4.740 nan 0.000 0.206 184 N C -0.497 175.065 175.510 0.086 0.000 1.151 184 N CA 0.207 53.317 53.050 0.099 0.000 0.878 184 N CB 0.795 39.315 38.487 0.055 0.000 1.014 184 N HN 0.445 8.862 8.380 0.062 0.000 0.512 185 T N -3.224 111.355 114.554 0.041 0.000 2.735 185 T HA 0.346 nan 4.350 nan 0.000 0.262 185 T C 0.407 174.947 174.700 -0.267 0.000 0.955 185 T CA -1.774 60.296 62.100 -0.049 0.000 1.022 185 T CB 2.012 70.826 68.868 -0.091 0.000 1.455 185 T HN -0.690 7.497 8.240 0.042 0.079 0.583 186 S N -0.524 114.845 115.700 -0.552 0.000 2.522 186 S HA -0.137 nan 4.470 nan 0.000 0.227 186 S C 0.310 174.494 174.600 -0.692 0.000 0.986 186 S CA 1.161 58.580 58.200 -1.303 0.000 0.929 186 S CB -0.317 62.264 63.200 -1.031 0.000 0.769 186 S HN 0.133 8.225 8.310 -0.362 0.000 0.529 187 A N 2.812 125.415 122.820 -0.363 0.000 2.440 187 A HA -0.031 nan 4.320 nan 0.000 0.251 187 A C -0.583 176.849 177.584 -0.255 0.000 1.089 187 A CA 0.233 52.115 52.037 -0.258 0.000 0.779 187 A CB 0.547 19.430 19.000 -0.194 0.000 1.022 187 A HN -0.562 7.347 8.150 -0.301 0.060 0.492 188 N N 1.242 119.722 118.700 -0.367 0.000 2.412 188 N HA -0.174 nan 4.740 nan 0.000 0.258 188 N C -1.051 174.043 175.510 -0.693 0.000 1.236 188 N CA 0.839 53.434 53.050 -0.757 0.000 0.882 188 N CB 0.261 38.055 38.487 -1.156 0.000 1.066 188 N HN 0.059 8.237 8.380 -0.336 0.000 0.465 189 Y N 0.859 120.973 120.300 -0.310 0.000 2.350 189 Y HA 0.024 nan 4.550 nan 0.000 0.338 189 Y C -0.803 175.125 175.900 0.048 0.000 0.961 189 Y CA -1.652 56.230 58.100 -0.362 0.000 1.100 189 Y CB 3.022 41.042 38.460 -0.733 0.000 1.179 189 Y HN 0.386 8.486 8.280 -0.300 0.000 0.454 190 N N 4.923 123.856 118.700 0.388 0.000 2.427 190 N HA -0.077 nan 4.740 nan 0.000 0.269 190 N C 0.693 176.504 175.510 0.501 0.000 1.235 190 N CA 0.993 54.322 53.050 0.466 0.000 0.934 190 N CB 0.647 39.491 38.487 0.595 0.000 1.121 190 N HN -0.074 8.589 8.380 0.472 0.000 0.480 191 L N 8.007 129.499 121.223 0.448 0.000 2.083 191 L HA -0.263 nan 4.340 nan 0.000 0.209 191 L C 0.827 177.777 176.870 0.133 0.000 1.083 191 L CA 3.151 58.151 54.840 0.266 0.000 0.752 191 L CB -0.098 42.021 42.059 0.100 0.000 0.899 191 L HN 0.266 8.737 8.230 0.401 0.000 0.433 192 F N -0.478 119.499 119.950 0.044 0.000 2.102 192 F HA -0.358 nan 4.527 nan 0.000 0.298 192 F C 1.164 176.931 175.800 -0.056 0.000 1.105 192 F CA 3.268 61.248 58.000 -0.033 0.000 1.239 192 F CB -0.355 38.629 39.000 -0.026 0.000 0.991 192 F HN -0.805 7.791 8.300 0.375 -0.072 0.474 193 L N -1.894 119.183 121.223 -0.243 0.000 2.046 193 L HA -0.466 nan 4.340 nan 0.000 0.208 193 L C 2.223 179.028 176.870 -0.109 0.000 1.077 193 L CA 3.303 57.926 54.840 -0.362 0.000 0.747 193 L CB -0.456 41.559 42.059 -0.073 0.000 0.896 193 L HN -0.412 8.216 8.230 0.176 -0.293 0.432 194 V N -1.440 118.557 119.914 0.138 0.000 2.358 194 V HA -0.470 nan 4.120 nan 0.000 0.246 194 V C 1.789 177.914 176.094 0.052 0.000 1.047 194 V CA 4.200 66.616 62.300 0.192 0.000 1.035 194 V CB -1.358 30.712 31.823 0.411 0.000 0.658 194 V HN -0.268 8.076 8.190 0.257 0.000 0.452 195 A N -1.046 121.717 122.820 -0.095 0.000 1.877 195 A HA -0.371 nan 4.320 nan 0.000 0.216 195 A C 1.634 178.709 177.584 -0.848 0.000 1.186 195 A CA 3.472 55.208 52.037 -0.501 0.000 0.620 195 A CB -0.898 17.760 19.000 -0.570 0.000 0.822 195 A HN 0.172 8.286 8.150 -0.061 0.000 0.443 196 A N -1.859 120.646 122.820 -0.525 0.000 1.892 196 A HA -0.387 nan 4.320 nan 0.000 0.218 196 A C 1.958 179.586 177.584 0.073 0.000 1.188 196 A CA 3.117 55.006 52.037 -0.246 0.000 0.631 196 A CB -0.931 17.739 19.000 -0.551 0.000 0.822 196 A HN 0.113 7.938 8.150 -0.542 0.000 0.447 197 H N -0.428 118.583 119.070 -0.098 0.000 2.321 197 H HA -0.343 nan 4.556 nan 0.000 0.300 197 H C 2.387 177.680 175.328 -0.058 0.000 1.087 197 H CA 3.882 59.931 56.048 0.002 0.000 1.319 197 H CB 0.312 30.078 29.762 0.007 0.000 1.379 197 H HN -0.392 7.879 8.280 -0.015 0.000 0.501 198 E N -1.190 119.001 120.200 -0.015 0.000 2.077 198 E HA -0.334 nan 4.350 nan 0.000 0.193 198 E C 2.628 179.228 176.600 0.001 0.000 0.989 198 E CA 2.463 58.846 56.400 -0.028 0.000 0.800 198 E CB -0.590 28.944 29.700 -0.277 0.000 0.746 198 E HN 0.021 8.364 8.360 -0.030 0.000 0.452 199 F N -1.410 118.477 119.950 -0.105 0.000 2.269 199 F HA -0.167 nan 4.527 nan 0.000 0.301 199 F C 2.475 177.967 175.800 -0.513 0.000 1.082 199 F CA 0.697 58.539 58.000 -0.263 0.000 1.360 199 F CB -1.471 37.273 39.000 -0.426 0.000 1.041 199 F HN 0.564 8.534 8.300 -0.551 0.000 0.512 200 G N -2.090 106.463 108.800 -0.412 0.000 2.418 200 G HA2 -0.364 nan 3.960 nan 0.000 0.217 200 G HA3 -0.364 nan 3.960 nan 0.000 0.217 200 G C 1.208 175.869 174.900 -0.398 0.000 1.158 200 G CA 2.488 47.111 45.100 -0.794 0.000 0.771 200 G HN -0.324 7.907 8.290 -0.094 0.003 0.545 201 H N 2.232 121.177 119.070 -0.208 0.000 2.357 201 H HA -0.036 nan 4.556 nan 0.000 0.301 201 H C 3.177 178.474 175.328 -0.052 0.000 1.082 201 H CA 2.629 58.588 56.048 -0.149 0.000 1.342 201 H CB -0.397 29.271 29.762 -0.156 0.000 1.389 201 H HN 0.042 8.046 8.280 -0.344 0.069 0.511 202 S N 0.802 116.610 115.700 0.181 0.000 2.419 202 S HA -0.269 nan 4.470 nan 0.000 0.235 202 S C 1.744 176.591 174.600 0.412 0.000 1.019 202 S CA 3.974 62.354 58.200 0.301 0.000 0.982 202 S CB -0.204 63.225 63.200 0.382 0.000 0.789 202 S HN 0.039 8.400 8.310 0.176 0.055 0.490 203 L N -3.679 117.691 121.223 0.246 0.000 2.567 203 L HA 0.007 nan 4.340 nan 0.000 0.225 203 L C -0.001 177.016 176.870 0.245 0.000 1.119 203 L CA 0.317 55.374 54.840 0.361 0.000 0.871 203 L CB 0.181 42.306 42.059 0.111 0.000 1.036 203 L HN -0.371 7.749 8.230 0.041 0.135 0.459 204 G N -2.723 106.116 108.800 0.065 0.000 2.175 204 G HA2 -0.342 nan 3.960 nan 0.000 0.182 204 G HA3 -0.342 nan 3.960 nan 0.000 0.182 204 G C -0.384 174.499 174.900 -0.029 0.000 1.003 204 G CA -0.390 44.704 45.100 -0.010 0.000 0.666 204 G HN -0.493 7.636 8.290 0.050 0.191 0.506 205 L N 0.995 122.185 121.223 -0.056 0.000 2.379 205 L HA 0.199 nan 4.340 nan 0.000 0.269 205 L C -1.050 175.796 176.870 -0.040 0.000 1.084 205 L CA -0.431 54.374 54.840 -0.059 0.000 0.802 205 L CB 0.926 42.928 42.059 -0.095 0.000 1.175 205 L HN 0.000 8.072 8.230 -0.098 0.100 0.448 206 A N 2.148 124.956 122.820 -0.021 0.000 2.263 206 A HA 0.196 nan 4.320 nan 0.000 0.318 206 A C -0.595 176.995 177.584 0.010 0.000 1.111 206 A CA -1.081 50.948 52.037 -0.014 0.000 0.901 206 A CB 0.614 19.605 19.000 -0.014 0.000 1.280 206 A HN -0.008 8.136 8.150 -0.010 0.000 0.503 207 H N -0.619 118.506 119.070 0.091 0.000 2.771 207 H HA 0.002 nan 4.556 nan 0.000 0.364 207 H C -0.979 174.383 175.328 0.057 0.000 1.133 207 H CA 0.422 56.512 56.048 0.069 0.000 1.423 207 H CB 0.794 30.604 29.762 0.081 0.000 1.425 207 H HN 0.028 8.264 8.280 -0.075 0.000 0.606 208 S N 1.482 117.320 115.700 0.231 0.000 2.593 208 S HA 0.172 nan 4.470 nan 0.000 0.297 208 S C 0.090 174.825 174.600 0.225 0.000 1.112 208 S CA -1.616 56.700 58.200 0.192 0.000 1.043 208 S CB 1.682 64.999 63.200 0.195 0.000 1.054 208 S HN 0.242 8.569 8.310 0.256 0.136 0.516 209 S N 0.901 116.721 115.700 0.200 0.000 2.548 209 S HA 0.112 nan 4.470 nan 0.000 0.215 209 S C 0.233 175.012 174.600 0.298 0.000 0.976 209 S CA 0.288 58.634 58.200 0.244 0.000 0.908 209 S CB 0.465 63.753 63.200 0.147 0.000 0.781 209 S HN 0.155 8.557 8.310 0.153 0.000 0.519 210 D N 4.222 124.753 120.400 0.218 0.000 2.338 210 D HA 0.289 nan 4.640 nan 0.000 0.255 210 D C 0.253 176.534 176.300 -0.032 0.000 1.237 210 D CA -2.530 51.523 54.000 0.088 0.000 0.883 210 D CB 1.644 42.480 40.800 0.060 0.000 1.087 210 D HN -0.581 7.863 8.370 0.207 0.051 0.485 211 P HA -0.113 nan 4.420 nan 0.000 0.225 211 P C 0.085 177.089 177.300 -0.494 0.000 1.148 211 P CA 0.864 63.397 63.100 -0.946 0.000 0.779 211 P CB 0.321 31.617 31.700 -0.674 0.000 0.780 212 G N -3.071 105.592 108.800 -0.228 0.000 2.939 212 G HA2 0.027 nan 3.960 nan 0.000 0.210 212 G HA3 0.027 nan 3.960 nan 0.000 0.210 212 G C -0.969 173.895 174.900 -0.061 0.000 1.160 212 G CA -0.645 44.376 45.100 -0.132 0.000 0.770 212 G HN -0.224 8.260 8.290 -0.175 -0.299 0.543 213 A N -0.336 122.476 122.820 -0.013 0.000 2.340 213 A HA 0.277 nan 4.320 nan 0.000 0.268 213 A C 0.584 178.244 177.584 0.127 0.000 1.100 213 A CA -1.048 51.029 52.037 0.066 0.000 0.803 213 A CB 1.623 20.691 19.000 0.114 0.000 1.043 213 A HN -0.359 7.596 8.150 -0.034 0.174 0.488 214 L N 3.129 124.426 121.223 0.123 0.000 2.083 214 L HA -0.142 nan 4.340 nan 0.000 0.209 214 L C 1.298 178.333 176.870 0.275 0.000 1.083 214 L CA 3.006 57.944 54.840 0.163 0.000 0.752 214 L CB 0.433 42.554 42.059 0.103 0.000 0.899 214 L HN 0.601 9.314 8.230 0.085 -0.432 0.433 215 M N -4.331 115.398 119.600 0.215 0.000 2.659 215 M HA -0.053 nan 4.480 nan 0.000 0.243 215 M C 0.385 176.866 176.300 0.302 0.000 1.111 215 M CA -1.929 53.474 55.300 0.171 0.000 1.070 215 M CB -2.314 30.331 32.600 0.075 0.000 1.525 215 M HN -0.708 7.927 8.290 0.185 -0.234 0.517 216 Y N 4.379 124.769 120.300 0.150 0.000 2.597 216 Y HA -0.226 nan 4.550 nan 0.000 0.336 216 Y C -2.072 173.816 175.900 -0.019 0.000 1.216 216 Y CA 0.681 58.821 58.100 0.066 0.000 1.463 216 Y CB 0.050 38.529 38.460 0.031 0.000 1.303 216 Y HN -0.524 7.780 8.280 0.371 0.199 0.576 217 P HA -0.191 nan 4.420 nan 0.000 0.217 217 P C -1.424 175.607 177.300 -0.448 0.000 1.148 217 P CA 1.356 63.975 63.100 -0.802 0.000 0.828 217 P CB 0.240 31.498 31.700 -0.737 0.000 0.783 218 N N -3.563 114.963 118.700 -0.289 0.000 2.405 218 N HA 0.101 nan 4.740 nan 0.000 0.299 218 N C -1.294 174.278 175.510 0.104 0.000 1.075 218 N CA -0.755 52.273 53.050 -0.037 0.000 0.884 218 N CB 2.005 40.520 38.487 0.046 0.000 1.194 218 N HN -0.527 7.589 8.380 -0.439 0.000 0.491 219 Y N 2.457 122.747 120.300 -0.017 0.000 2.597 219 Y HA -0.210 nan 4.550 nan 0.000 0.336 219 Y C -0.649 175.319 175.900 0.112 0.000 1.216 219 Y CA 0.488 58.612 58.100 0.040 0.000 1.463 219 Y CB 0.542 39.047 38.460 0.074 0.000 1.303 219 Y HN -0.108 8.286 8.280 0.190 0.000 0.576 220 A N 8.240 130.651 122.820 -0.683 0.000 2.513 220 A HA 0.082 nan 4.320 nan 0.000 0.296 220 A C -2.257 174.951 177.584 -0.626 0.000 1.052 220 A CA -0.372 51.407 52.037 -0.430 0.000 0.714 220 A CB 2.104 21.005 19.000 -0.166 0.000 1.279 220 A HN 0.155 7.760 8.150 -0.908 0.000 0.397 221 F N 0.637 120.308 119.950 -0.464 0.000 2.429 221 F HA 0.017 nan 4.527 nan 0.000 0.348 221 F C -1.365 174.362 175.800 -0.122 0.000 1.109 221 F CA 0.084 57.930 58.000 -0.257 0.000 1.232 221 F CB 0.904 39.880 39.000 -0.040 0.000 1.157 221 F HN 0.109 8.388 8.300 -0.035 0.000 0.564 222 R N 4.418 124.233 120.500 -1.141 0.000 2.698 222 R HA 0.121 nan 4.340 nan 0.000 0.275 222 R C -1.890 173.843 176.300 -0.945 0.000 1.001 222 R CA -1.969 53.707 56.100 -0.706 0.000 0.896 222 R CB 1.749 31.915 30.300 -0.224 0.000 1.218 222 R HN -0.071 7.355 8.270 -1.406 0.000 0.462 223 E N 2.185 122.121 120.200 -0.439 0.000 2.652 223 E HA -0.102 nan 4.350 nan 0.000 0.255 223 E C 0.370 176.947 176.600 -0.038 0.000 0.952 223 E CA 0.746 57.039 56.400 -0.179 0.000 0.947 223 E CB 0.219 29.918 29.700 -0.001 0.000 0.912 223 E HN 0.154 8.355 8.360 -0.264 0.000 0.489 224 T N -2.992 111.567 114.554 0.008 0.000 3.015 224 T HA 0.098 nan 4.350 nan 0.000 0.250 224 T C 0.803 175.496 174.700 -0.012 0.000 1.057 224 T CA 0.134 62.255 62.100 0.036 0.000 1.066 224 T CB 0.617 69.499 68.868 0.023 0.000 0.959 224 T HN -0.030 8.257 8.240 0.078 0.000 0.488 225 S N 3.446 119.157 115.700 0.019 0.000 2.549 225 S HA -0.119 nan 4.470 nan 0.000 0.279 225 S C 0.355 174.968 174.600 0.023 0.000 1.321 225 S CA 0.920 59.114 58.200 -0.009 0.000 1.054 225 S CB 0.266 63.473 63.200 0.011 0.000 0.899 225 S HN -0.267 8.076 8.310 0.056 0.000 0.497 226 N N -0.786 117.918 118.700 0.007 0.000 2.714 226 N HA -0.365 nan 4.740 nan 0.000 0.250 226 N C -0.827 174.722 175.510 0.065 0.000 1.117 226 N CA 1.378 54.442 53.050 0.024 0.000 0.719 226 N CB -1.027 37.465 38.487 0.010 0.000 1.081 226 N HN 0.270 8.634 8.380 -0.026 0.000 0.557 227 Y N 0.503 120.787 120.300 -0.026 0.000 2.597 227 Y HA -0.176 nan 4.550 nan 0.000 0.336 227 Y C -0.495 175.423 175.900 0.031 0.000 1.216 227 Y CA 1.387 59.505 58.100 0.030 0.000 1.463 227 Y CB 0.833 39.397 38.460 0.174 0.000 1.303 227 Y HN -0.612 7.738 8.280 0.165 0.028 0.576 228 S N 4.425 119.727 115.700 -0.663 0.000 2.570 228 S HA 0.083 nan 4.470 nan 0.000 0.286 228 S C -1.687 172.439 174.600 -0.789 0.000 1.099 228 S CA -1.842 56.065 58.200 -0.490 0.000 0.913 228 S CB 3.482 66.527 63.200 -0.260 0.000 1.085 228 S HN -0.288 7.473 8.310 -0.915 0.000 0.480 229 L N 1.952 122.910 121.223 -0.441 0.000 2.513 229 L HA 0.125 nan 4.340 nan 0.000 0.272 229 L C -0.839 175.859 176.870 -0.288 0.000 1.187 229 L CA -0.914 53.700 54.840 -0.376 0.000 0.895 229 L CB -0.079 41.785 42.059 -0.326 0.000 1.147 229 L HN 0.319 8.375 8.230 -0.290 0.000 0.483 230 P HA 0.092 nan 4.420 nan 0.000 0.269 230 P C 0.031 177.281 177.300 -0.084 0.000 1.215 230 P CA -0.523 62.492 63.100 -0.142 0.000 0.780 230 P CB 0.998 32.650 31.700 -0.080 0.000 0.898 231 Q N 2.224 121.988 119.800 -0.060 0.000 2.135 231 Q HA -0.424 nan 4.340 nan 0.000 0.204 231 Q C 2.056 178.060 176.000 0.007 0.000 0.981 231 Q CA 4.164 59.952 55.803 -0.026 0.000 0.856 231 Q CB -0.363 28.362 28.738 -0.023 0.000 0.902 231 Q HN 0.549 8.779 8.270 -0.068 0.000 0.425 232 D N -2.087 118.321 120.400 0.014 0.000 2.144 232 D HA -0.262 nan 4.640 nan 0.000 0.199 232 D C 1.895 178.242 176.300 0.078 0.000 0.984 232 D CA 3.473 57.500 54.000 0.044 0.000 0.834 232 D CB -0.261 40.569 40.800 0.049 0.000 0.955 232 D HN 0.303 8.652 8.370 -0.002 0.020 0.465 233 D N -0.430 120.017 120.400 0.079 0.000 2.144 233 D HA -0.218 nan 4.640 nan 0.000 0.200 233 D C 2.457 178.872 176.300 0.192 0.000 0.978 233 D CA 3.291 57.386 54.000 0.157 0.000 0.833 233 D CB -0.052 40.804 40.800 0.093 0.000 0.961 233 D HN -0.677 7.716 8.370 0.039 0.000 0.470 234 I N 1.007 121.634 120.570 0.094 0.000 2.127 234 I HA -0.622 nan 4.170 nan 0.000 0.241 234 I C 1.677 177.871 176.117 0.129 0.000 1.075 234 I CA 4.308 65.671 61.300 0.105 0.000 1.334 234 I CB -0.093 37.931 38.000 0.039 0.000 1.040 234 I HN -0.388 7.843 8.210 0.034 0.000 0.405 235 D N -0.796 119.661 120.400 0.095 0.000 2.149 235 D HA -0.300 nan 4.640 nan 0.000 0.198 235 D C 2.817 179.183 176.300 0.111 0.000 0.990 235 D CA 3.578 57.630 54.000 0.087 0.000 0.839 235 D CB -0.786 40.052 40.800 0.064 0.000 0.948 235 D HN 0.008 8.423 8.370 0.074 0.000 0.460 236 G N -0.588 108.295 108.800 0.139 0.000 2.480 236 G HA2 -0.273 nan 3.960 nan 0.000 0.216 236 G HA3 -0.273 nan 3.960 nan 0.000 0.216 236 G C 1.389 176.396 174.900 0.178 0.000 1.200 236 G CA 2.105 47.295 45.100 0.150 0.000 0.782 236 G HN -0.060 8.223 8.290 0.140 0.091 0.554 237 I N -0.569 120.167 120.570 0.277 0.000 2.439 237 I HA -0.328 nan 4.170 nan 0.000 0.251 237 I C 1.661 177.956 176.117 0.296 0.000 1.139 237 I CA 2.046 63.548 61.300 0.337 0.000 1.438 237 I CB -0.762 37.514 38.000 0.460 0.000 1.085 237 I HN -0.077 8.333 8.210 0.334 0.000 0.427 238 Q N 0.776 120.707 119.800 0.220 0.000 2.124 238 Q HA -0.353 nan 4.340 nan 0.000 0.202 238 Q C 1.462 177.534 176.000 0.120 0.000 0.977 238 Q CA 3.177 59.082 55.803 0.170 0.000 0.850 238 Q CB -0.244 28.570 28.738 0.127 0.000 0.901 238 Q HN 0.053 8.447 8.270 0.207 0.000 0.429 239 A N -2.562 120.313 122.820 0.091 0.000 2.067 239 A HA -0.114 nan 4.320 nan 0.000 0.219 239 A C 0.544 178.124 177.584 -0.006 0.000 1.158 239 A CA 2.052 54.114 52.037 0.042 0.000 0.661 239 A CB -0.140 18.881 19.000 0.034 0.000 0.801 239 A HN -0.231 7.872 8.150 0.109 0.112 0.452 240 I N -3.863 116.692 120.570 -0.025 0.000 2.429 240 I HA -0.195 nan 4.170 nan 0.000 0.247 240 I C 0.486 176.387 176.117 -0.360 0.000 1.099 240 I CA 2.571 63.728 61.300 -0.237 0.000 1.422 240 I CB 0.919 38.702 38.000 -0.363 0.000 1.112 240 I HN -0.767 7.312 8.210 0.062 0.168 0.430 241 Y N -1.615 118.724 120.300 0.065 0.000 3.252 241 Y HA 0.140 nan 4.550 nan 0.000 0.369 241 Y C -0.203 175.731 175.900 0.056 0.000 1.223 241 Y CA -0.221 57.918 58.100 0.064 0.000 1.036 241 Y CB 0.804 39.313 38.460 0.081 0.000 1.152 241 Y HN -0.422 7.970 8.280 0.186 0.000 0.885 242 G N 0.000 108.963 108.800 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 0.154 0.000 0.502 242 G HN 0.000 8.493 8.290 0.338 0.000 0.925