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 1jaq_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 0.000 175.443 175.510 -0.111 0.000 1.280 85 N CA 0.000 52.998 53.050 -0.088 0.000 0.885 85 N CB 0.000 38.433 38.487 -0.090 0.000 1.341 86 P HA 0.217 nan 4.420 nan 0.000 0.280 86 P C -2.036 175.150 177.300 -0.191 0.000 1.244 86 P CA -0.313 62.690 63.100 -0.162 0.000 0.784 86 P CB 0.843 32.437 31.700 -0.177 0.000 0.913 87 K N -1.110 119.172 120.400 -0.196 0.000 2.532 87 K HA 0.221 nan 4.320 nan 0.000 0.265 87 K C -0.833 175.751 176.600 -0.026 0.000 0.948 87 K CA -1.155 55.053 56.287 -0.132 0.000 0.842 87 K CB 2.227 34.586 32.500 -0.234 0.000 1.392 87 K HN -0.141 8.002 8.250 -0.178 0.000 0.436 88 W N 1.966 123.398 121.300 0.220 0.000 2.266 88 W HA -0.028 nan 4.660 nan 0.000 0.317 88 W C 0.233 176.859 176.519 0.179 0.000 1.310 88 W CA 0.103 57.557 57.345 0.182 0.000 1.207 88 W CB 0.689 30.261 29.460 0.186 0.000 1.199 88 W HN -0.041 8.512 8.180 0.622 0.000 0.544 89 E N 3.505 123.915 120.200 0.350 0.000 2.349 89 E HA 0.035 nan 4.350 nan 0.000 0.201 89 E C -0.353 176.353 176.600 0.177 0.000 1.087 89 E CA -0.085 56.444 56.400 0.215 0.000 1.128 89 E CB 0.219 29.998 29.700 0.131 0.000 1.188 89 E HN 0.080 8.653 8.360 0.356 0.000 0.445 90 R N -1.238 119.375 120.500 0.189 0.000 2.668 90 R HA 0.065 nan 4.340 nan 0.000 0.272 90 R C -0.808 175.478 176.300 -0.024 0.000 1.019 90 R CA -0.235 55.901 56.100 0.059 0.000 0.894 90 R CB 2.248 32.565 30.300 0.028 0.000 1.228 90 R HN -0.244 8.097 8.270 0.287 0.100 0.460 91 T N -0.922 113.572 114.554 -0.100 0.000 3.034 91 T HA 0.041 nan 4.350 nan 0.000 0.248 91 T C -1.000 173.499 174.700 -0.335 0.000 1.040 91 T CA 0.639 62.619 62.100 -0.200 0.000 1.107 91 T CB 0.935 69.721 68.868 -0.136 0.000 0.932 91 T HN 0.242 8.434 8.240 -0.079 0.000 0.474 92 N N 0.589 119.124 118.700 -0.276 0.000 2.422 92 N HA 0.548 nan 4.740 nan 0.000 0.266 92 N C -2.007 173.290 175.510 -0.356 0.000 1.007 92 N CA -0.424 52.431 53.050 -0.326 0.000 0.941 92 N CB 1.288 39.648 38.487 -0.211 0.000 1.115 92 N HN -0.355 7.905 8.380 -0.199 0.000 0.492 93 L N 4.374 125.314 121.223 -0.472 0.000 2.362 93 L HA 0.618 nan 4.340 nan 0.000 0.271 93 L C -1.028 175.694 176.870 -0.246 0.000 1.002 93 L CA -1.621 52.969 54.840 -0.417 0.000 0.818 93 L CB 3.968 45.682 42.059 -0.574 0.000 1.298 93 L HN 0.762 8.526 8.230 -0.602 0.105 0.420 94 T N -1.097 113.336 114.554 -0.201 0.000 2.943 94 T HA 0.809 nan 4.350 nan 0.000 0.284 94 T C -1.258 173.403 174.700 -0.064 0.000 1.015 94 T CA -2.505 59.505 62.100 -0.150 0.000 1.042 94 T CB 1.708 70.485 68.868 -0.151 0.000 1.055 94 T HN 0.033 8.381 8.240 -0.234 -0.248 0.500 95 Y N -3.266 116.925 120.300 -0.182 0.000 2.571 95 Y HA 0.800 nan 4.550 nan 0.000 0.341 95 Y C -3.107 172.760 175.900 -0.055 0.000 1.076 95 Y CA -2.108 55.911 58.100 -0.135 0.000 1.029 95 Y CB 2.972 41.277 38.460 -0.259 0.000 1.308 95 Y HN 0.086 8.125 8.280 -0.402 0.000 0.461 96 R N 1.114 121.711 120.500 0.162 0.000 2.532 96 R HA 0.541 nan 4.340 nan 0.000 0.297 96 R C -2.132 174.260 176.300 0.154 0.000 0.984 96 R CA -1.728 54.416 56.100 0.073 0.000 0.884 96 R CB 4.322 34.642 30.300 0.032 0.000 1.182 96 R HN 0.712 9.122 8.270 0.233 0.000 0.442 97 I N 8.192 128.831 120.570 0.115 0.000 2.269 97 I HA 0.006 nan 4.170 nan 0.000 0.293 97 I C -0.485 175.585 176.117 -0.078 0.000 1.106 97 I CA 0.110 61.415 61.300 0.009 0.000 1.248 97 I CB -1.077 36.884 38.000 -0.064 0.000 1.444 97 I HN 0.757 9.020 8.210 0.087 0.000 0.497 98 R N 5.401 125.876 120.500 -0.040 0.000 2.120 98 R HA -0.293 nan 4.340 nan 0.000 0.234 98 R C 0.204 176.476 176.300 -0.046 0.000 1.123 98 R CA 2.126 58.216 56.100 -0.016 0.000 0.975 98 R CB 0.246 30.559 30.300 0.023 0.000 0.866 98 R HN 0.347 8.612 8.270 -0.009 0.000 0.446 99 N N -3.856 114.745 118.700 -0.165 0.000 3.308 99 N HA 0.066 nan 4.740 nan 0.000 0.276 99 N C -2.254 173.030 175.510 -0.377 0.000 1.533 99 N CA -0.627 52.358 53.050 -0.107 0.000 0.878 99 N CB 0.896 39.405 38.487 0.036 0.000 1.566 99 N HN -0.826 7.420 8.380 -0.223 0.000 0.546 100 Y N -2.954 117.321 120.300 -0.042 0.000 2.634 100 Y HA 0.126 nan 4.550 nan 0.000 0.340 100 Y C -0.756 174.855 175.900 -0.483 0.000 1.058 100 Y CA -0.857 57.086 58.100 -0.262 0.000 1.081 100 Y CB 2.435 40.796 38.460 -0.165 0.000 1.295 100 Y HN -0.420 7.934 8.280 0.123 0.000 0.487 101 T N 0.983 115.147 114.554 -0.650 0.000 2.829 101 T HA 0.462 nan 4.350 nan 0.000 0.282 101 T C -0.309 174.289 174.700 -0.171 0.000 0.990 101 T CA -3.802 58.001 62.100 -0.494 0.000 1.028 101 T CB 0.106 68.554 68.868 -0.699 0.000 0.951 101 T HN 0.204 8.027 8.240 -0.694 0.000 0.460 102 P HA 0.121 nan 4.420 nan 0.000 0.236 102 P C -0.109 177.185 177.300 -0.010 0.000 1.177 102 P CA 1.097 64.183 63.100 -0.025 0.000 0.773 102 P CB 0.416 32.115 31.700 -0.002 0.000 0.878 103 Q N -1.977 117.827 119.800 0.008 0.000 2.061 103 Q HA -0.234 nan 4.340 nan 0.000 0.204 103 Q C -0.155 175.863 176.000 0.029 0.000 0.984 103 Q CA 2.225 58.051 55.803 0.038 0.000 0.846 103 Q CB 0.520 29.326 28.738 0.114 0.000 0.902 103 Q HN -0.086 8.119 8.270 0.004 0.067 0.421 104 L N -1.985 119.248 121.223 0.018 0.000 2.331 104 L HA 0.335 nan 4.340 nan 0.000 0.268 104 L C -0.838 176.024 176.870 -0.013 0.000 1.015 104 L CA -1.807 53.043 54.840 0.016 0.000 0.807 104 L CB 2.362 44.441 42.059 0.032 0.000 1.293 104 L HN -0.630 7.595 8.230 -0.007 0.000 0.451 105 S N 0.974 116.666 115.700 -0.013 0.000 2.634 105 S HA 0.111 nan 4.470 nan 0.000 0.261 105 S C 0.714 175.279 174.600 -0.059 0.000 1.271 105 S CA -0.381 57.792 58.200 -0.045 0.000 0.985 105 S CB 1.646 64.824 63.200 -0.036 0.000 0.968 105 S HN 0.295 8.949 8.310 0.002 -0.343 0.568 106 E N 0.660 120.769 120.200 -0.152 0.000 2.158 106 E HA -0.236 nan 4.350 nan 0.000 0.191 106 E C 1.826 178.406 176.600 -0.034 0.000 0.982 106 E CA 3.135 59.389 56.400 -0.243 0.000 0.823 106 E CB -0.411 28.920 29.700 -0.614 0.000 0.766 106 E HN 0.703 8.962 8.360 -0.168 0.000 0.468 107 A N 0.375 123.173 122.820 -0.036 0.000 1.898 107 A HA -0.221 nan 4.320 nan 0.000 0.216 107 A C 2.197 179.808 177.584 0.045 0.000 1.181 107 A CA 3.033 55.077 52.037 0.012 0.000 0.620 107 A CB -0.934 18.063 19.000 -0.005 0.000 0.819 107 A HN -0.202 7.899 8.150 -0.071 0.007 0.442 108 E N -1.863 118.358 120.200 0.035 0.000 2.106 108 E HA -0.325 nan 4.350 nan 0.000 0.192 108 E C 2.417 179.061 176.600 0.074 0.000 0.984 108 E CA 2.871 59.300 56.400 0.049 0.000 0.806 108 E CB -0.101 29.622 29.700 0.039 0.000 0.750 108 E HN -0.452 7.917 8.360 0.015 0.000 0.458 109 V N 0.202 120.170 119.914 0.092 0.000 2.307 109 V HA -0.384 nan 4.120 nan 0.000 0.245 109 V C 2.024 178.206 176.094 0.146 0.000 1.045 109 V CA 4.497 66.864 62.300 0.112 0.000 1.024 109 V CB -0.751 31.187 31.823 0.192 0.000 0.651 109 V HN -0.311 7.850 8.190 0.082 0.078 0.449 110 E N -1.422 118.895 120.200 0.196 0.000 2.150 110 E HA -0.358 nan 4.350 nan 0.000 0.193 110 E C 2.532 179.233 176.600 0.168 0.000 0.985 110 E CA 3.072 59.599 56.400 0.211 0.000 0.814 110 E CB -0.346 29.486 29.700 0.221 0.000 0.752 110 E HN 0.078 8.452 8.360 0.201 0.106 0.466 111 R N -0.105 120.467 120.500 0.120 0.000 2.073 111 R HA -0.199 nan 4.340 nan 0.000 0.229 111 R C 1.846 178.201 176.300 0.092 0.000 1.120 111 R CA 2.085 58.239 56.100 0.090 0.000 0.967 111 R CB -0.861 29.469 30.300 0.050 0.000 0.862 111 R HN -0.144 8.191 8.270 0.108 0.000 0.436 112 A N -0.012 122.870 122.820 0.103 0.000 1.883 112 A HA -0.214 nan 4.320 nan 0.000 0.217 112 A C 2.543 180.247 177.584 0.200 0.000 1.186 112 A CA 3.072 55.202 52.037 0.154 0.000 0.624 112 A CB -0.804 18.282 19.000 0.144 0.000 0.822 112 A HN -0.027 8.182 8.150 0.097 0.000 0.444 113 I N -2.639 118.021 120.570 0.149 0.000 2.252 113 I HA -0.427 nan 4.170 nan 0.000 0.245 113 I C 1.838 178.076 176.117 0.203 0.000 1.102 113 I CA 1.606 63.005 61.300 0.165 0.000 1.385 113 I CB -1.449 36.630 38.000 0.131 0.000 1.064 113 I HN -0.245 8.041 8.210 0.127 0.000 0.414 114 K N 0.779 121.309 120.400 0.218 0.000 2.026 114 K HA -0.424 nan 4.320 nan 0.000 0.208 114 K C 2.149 178.893 176.600 0.239 0.000 1.048 114 K CA 3.888 60.324 56.287 0.247 0.000 0.929 114 K CB -0.225 32.408 32.500 0.221 0.000 0.713 114 K HN -0.197 8.175 8.250 0.203 0.000 0.439 115 D N -1.239 119.277 120.400 0.193 0.000 2.218 115 D HA -0.224 nan 4.640 nan 0.000 0.204 115 D C 2.129 178.642 176.300 0.355 0.000 0.976 115 D CA 3.022 57.131 54.000 0.182 0.000 0.853 115 D CB -0.692 40.084 40.800 -0.040 0.000 0.939 115 D HN -0.216 8.249 8.370 0.159 0.000 0.481 116 A N -0.483 122.583 122.820 0.410 0.000 1.897 116 A HA -0.145 nan 4.320 nan 0.000 0.215 116 A C 2.184 179.954 177.584 0.310 0.000 1.181 116 A CA 2.807 55.058 52.037 0.356 0.000 0.620 116 A CB -0.548 18.591 19.000 0.232 0.000 0.821 116 A HN -0.654 7.581 8.150 0.357 0.129 0.443 117 F N -2.508 117.555 119.950 0.188 0.000 2.186 117 F HA -0.295 nan 4.527 nan 0.000 0.299 117 F C 2.127 178.007 175.800 0.134 0.000 1.090 117 F CA 3.250 61.171 58.000 -0.132 0.000 1.307 117 F CB -0.272 38.340 39.000 -0.647 0.000 1.019 117 F HN -0.581 7.840 8.300 0.201 0.000 0.489 118 E N -0.569 119.840 120.200 0.348 0.000 2.110 118 E HA -0.343 nan 4.350 nan 0.000 0.193 118 E C 2.605 179.341 176.600 0.226 0.000 0.988 118 E CA 2.838 59.407 56.400 0.283 0.000 0.804 118 E CB -0.736 29.085 29.700 0.202 0.000 0.745 118 E HN -0.348 8.129 8.360 0.324 0.077 0.458 119 L N -2.277 119.042 121.223 0.159 0.000 2.013 119 L HA -0.328 nan 4.340 nan 0.000 0.212 119 L C 1.667 178.502 176.870 -0.059 0.000 1.073 119 L CA 2.911 57.736 54.840 -0.026 0.000 0.753 119 L CB -0.484 41.425 42.059 -0.250 0.000 0.890 119 L HN -0.771 7.581 8.230 0.203 0.000 0.432 120 W N -5.414 116.010 121.300 0.208 0.000 2.436 120 W HA -0.136 nan 4.660 nan 0.000 0.284 120 W C 2.524 179.183 176.519 0.233 0.000 1.225 120 W CA 1.337 58.813 57.345 0.219 0.000 1.271 120 W CB -0.126 29.489 29.460 0.258 0.000 1.114 120 W HN -0.912 7.411 8.180 0.237 0.000 0.559 121 S N 0.968 116.960 115.700 0.487 0.000 2.356 121 S HA -0.194 nan 4.470 nan 0.000 0.223 121 S C 2.323 177.032 174.600 0.181 0.000 1.032 121 S CA 3.547 61.945 58.200 0.330 0.000 1.005 121 S CB -0.080 63.335 63.200 0.358 0.000 0.867 121 S HN -0.363 8.166 8.310 0.533 0.101 0.449 122 V N -5.295 114.710 119.914 0.152 0.000 3.383 122 V HA 0.014 nan 4.120 nan 0.000 0.272 122 V C 0.024 176.164 176.094 0.077 0.000 1.181 122 V CA 1.683 64.037 62.300 0.089 0.000 1.171 122 V CB -1.450 30.409 31.823 0.060 0.000 0.800 122 V HN -0.162 8.132 8.190 0.173 0.000 0.515 123 A N -1.277 121.611 122.820 0.113 0.000 2.585 123 A HA 0.396 nan 4.320 nan 0.000 0.266 123 A C -1.138 176.537 177.584 0.150 0.000 1.178 123 A CA 0.093 52.198 52.037 0.113 0.000 0.966 123 A CB 1.046 20.111 19.000 0.108 0.000 1.170 123 A HN -0.193 7.856 8.150 0.159 0.196 0.558 124 S N -0.675 115.111 115.700 0.144 0.000 2.705 124 S HA 0.371 nan 4.470 nan 0.000 0.280 124 S C -2.570 172.054 174.600 0.040 0.000 1.174 124 S CA -1.864 56.406 58.200 0.117 0.000 0.823 124 S CB 1.036 64.308 63.200 0.119 0.000 1.162 124 S HN -0.333 7.947 8.310 0.135 0.111 0.487 125 P HA 0.285 nan 4.420 nan 0.000 0.257 125 P C -1.809 175.393 177.300 -0.162 0.000 1.281 125 P CA 0.178 63.248 63.100 -0.050 0.000 0.826 125 P CB 0.131 31.828 31.700 -0.004 0.000 1.237 126 L N -0.582 120.486 121.223 -0.258 0.000 2.349 126 L HA 0.133 nan 4.340 nan 0.000 0.275 126 L C -0.979 175.565 176.870 -0.543 0.000 1.115 126 L CA -0.202 54.340 54.840 -0.497 0.000 0.820 126 L CB 0.540 42.211 42.059 -0.646 0.000 1.135 126 L HN -0.936 7.105 8.230 -0.190 0.075 0.445 127 I N 1.623 121.802 120.570 -0.651 0.000 2.465 127 I HA 0.293 nan 4.170 nan 0.000 0.291 127 I C -1.507 174.177 176.117 -0.721 0.000 1.014 127 I CA -0.652 60.364 61.300 -0.474 0.000 1.093 127 I CB 3.051 40.903 38.000 -0.247 0.000 1.267 127 I HN 0.920 8.625 8.210 -0.652 0.113 0.431 128 F N 6.040 125.902 119.950 -0.148 0.000 2.467 128 F HA 0.603 nan 4.527 nan 0.000 0.336 128 F C -0.584 175.140 175.800 -0.127 0.000 1.123 128 F CA -1.457 56.402 58.000 -0.235 0.000 0.964 128 F CB 2.283 41.011 39.000 -0.454 0.000 1.136 128 F HN 0.311 8.548 8.300 -0.105 0.000 0.447 129 T N 6.490 121.034 114.554 -0.016 0.000 2.809 129 T HA 0.305 nan 4.350 nan 0.000 0.284 129 T C -1.478 173.005 174.700 -0.362 0.000 0.992 129 T CA -0.794 61.237 62.100 -0.114 0.000 0.957 129 T CB 1.709 70.496 68.868 -0.136 0.000 0.942 129 T HN 0.980 9.078 8.240 -0.054 0.109 0.439 130 R N 7.804 127.971 120.500 -0.555 0.000 2.438 130 R HA 0.382 nan 4.340 nan 0.000 0.287 130 R C -0.627 175.396 176.300 -0.461 0.000 1.077 130 R CA 0.524 56.043 56.100 -0.968 0.000 1.034 130 R CB 0.716 30.602 30.300 -0.690 0.000 0.993 130 R HN 0.373 8.468 8.270 -0.292 0.000 0.459 131 I N 1.469 121.798 120.570 -0.402 0.000 2.608 131 I HA 0.408 nan 4.170 nan 0.000 0.295 131 I C -1.030 175.007 176.117 -0.134 0.000 1.049 131 I CA -1.410 59.770 61.300 -0.199 0.000 1.063 131 I CB 2.976 40.891 38.000 -0.143 0.000 1.248 131 I HN 0.005 7.912 8.210 -0.506 0.000 0.424 132 S N 3.511 119.168 115.700 -0.071 0.000 2.428 132 S HA -0.221 nan 4.470 nan 0.000 0.230 132 S C -0.181 174.420 174.600 0.001 0.000 1.014 132 S CA 2.369 60.557 58.200 -0.020 0.000 0.957 132 S CB 0.521 63.720 63.200 -0.001 0.000 0.784 132 S HN 0.432 8.702 8.310 -0.067 0.000 0.499 133 Q N -4.298 115.496 119.800 -0.010 0.000 2.685 133 Q HA 0.072 nan 4.340 nan 0.000 0.301 133 Q C -1.540 174.457 176.000 -0.004 0.000 0.924 133 Q CA -0.210 55.597 55.803 0.006 0.000 0.755 133 Q CB 3.454 32.200 28.738 0.013 0.000 1.470 133 Q HN -0.823 7.431 8.270 -0.028 0.000 0.434 134 G N -0.497 108.307 108.800 0.007 0.000 2.712 134 G HA2 -0.276 nan 3.960 nan 0.000 0.683 134 G HA3 -0.276 nan 3.960 nan 0.000 0.683 134 G C -1.631 173.274 174.900 0.008 0.000 1.320 134 G CA -0.598 44.504 45.100 0.003 0.000 0.847 134 G HN -0.187 8.113 8.290 0.017 0.000 0.553 135 E N -0.772 119.433 120.200 0.009 0.000 2.360 135 E HA -0.001 nan 4.350 nan 0.000 0.269 135 E C -0.997 175.606 176.600 0.004 0.000 1.022 135 E CA -0.122 56.289 56.400 0.018 0.000 0.887 135 E CB 0.410 30.123 29.700 0.023 0.000 0.990 135 E HN 0.185 8.549 8.360 0.005 0.000 0.426 136 A N 3.593 126.424 122.820 0.018 0.000 2.498 136 A HA 0.266 nan 4.320 nan 0.000 0.298 136 A C -0.987 176.615 177.584 0.030 0.000 1.075 136 A CA -1.268 50.768 52.037 -0.001 0.000 0.714 136 A CB 3.109 22.108 19.000 -0.001 0.000 1.299 136 A HN -0.196 7.979 8.150 0.042 0.000 0.407 137 D N -0.397 119.994 120.400 -0.016 0.000 2.117 137 D HA -0.198 nan 4.640 nan 0.000 0.197 137 D C 0.624 176.997 176.300 0.122 0.000 0.987 137 D CA 3.463 57.460 54.000 -0.005 0.000 0.829 137 D CB 0.813 41.436 40.800 -0.295 0.000 0.961 137 D HN 0.015 8.346 8.370 -0.065 0.000 0.460 138 I N -0.373 120.260 120.570 0.104 0.000 2.390 138 I HA 0.025 nan 4.170 nan 0.000 0.283 138 I C -2.073 174.175 176.117 0.218 0.000 1.016 138 I CA -1.119 60.304 61.300 0.205 0.000 1.151 138 I CB 0.794 38.910 38.000 0.193 0.000 1.293 138 I HN -0.656 7.572 8.210 0.053 0.014 0.458 139 N N 7.659 126.495 118.700 0.226 0.000 2.524 139 N HA 0.644 nan 4.740 nan 0.000 0.283 139 N C -1.733 173.931 175.510 0.258 0.000 1.142 139 N CA 0.271 53.452 53.050 0.219 0.000 0.984 139 N CB 2.334 40.950 38.487 0.216 0.000 1.155 139 N HN -0.126 8.683 8.380 0.235 -0.288 0.467 140 I N 1.508 122.204 120.570 0.210 0.000 2.468 140 I HA 0.419 nan 4.170 nan 0.000 0.285 140 I C -2.490 173.642 176.117 0.025 0.000 1.039 140 I CA -0.981 60.431 61.300 0.187 0.000 1.074 140 I CB 2.283 40.392 38.000 0.181 0.000 1.228 140 I HN 0.533 8.843 8.210 0.167 0.000 0.436 141 A N 6.072 128.868 122.820 -0.041 0.000 2.435 141 A HA 0.750 nan 4.320 nan 0.000 0.304 141 A C -2.036 175.220 177.584 -0.547 0.000 1.064 141 A CA -1.733 50.049 52.037 -0.424 0.000 0.727 141 A CB 3.636 22.043 19.000 -0.987 0.000 1.284 141 A HN 0.411 8.657 8.150 0.160 0.000 0.415 142 F N 2.940 122.639 119.950 -0.419 0.000 2.377 142 F HA 0.258 nan 4.527 nan 0.000 0.360 142 F C -1.055 174.648 175.800 -0.161 0.000 1.147 142 F CA 0.408 58.296 58.000 -0.187 0.000 1.170 142 F CB -0.030 38.889 39.000 -0.135 0.000 1.339 142 F HN 0.188 8.858 8.300 -0.053 -0.401 0.552 143 Y N 2.987 123.402 120.300 0.192 0.000 2.618 143 Y HA 0.291 nan 4.550 nan 0.000 0.326 143 Y C -1.207 174.874 175.900 0.301 0.000 1.168 143 Y CA -2.666 55.514 58.100 0.134 0.000 1.269 143 Y CB 2.921 41.252 38.460 -0.216 0.000 1.388 143 Y HN 0.231 8.623 8.280 0.188 0.000 0.528 144 Q N -0.610 119.490 119.800 0.499 0.000 2.337 144 Q HA 0.198 nan 4.340 nan 0.000 0.270 144 Q C -0.865 175.393 176.000 0.430 0.000 1.043 144 Q CA -0.691 55.371 55.803 0.432 0.000 0.794 144 Q CB 2.812 31.723 28.738 0.288 0.000 1.281 144 Q HN 0.234 8.777 8.270 0.456 0.000 0.446 145 R N 1.618 122.382 120.500 0.439 0.000 3.753 145 R HA -0.507 nan 4.340 nan 0.000 0.472 145 R C -0.687 175.762 176.300 0.248 0.000 0.242 145 R CA 2.204 58.491 56.100 0.313 0.000 1.482 145 R CB -1.602 28.809 30.300 0.184 0.000 0.920 145 R HN 0.684 9.231 8.270 0.461 0.000 0.594 146 D N 2.275 122.741 120.400 0.110 0.000 2.343 146 D HA 0.110 nan 4.640 nan 0.000 0.255 146 D C -0.050 176.251 176.300 0.003 0.000 1.187 146 D CA 0.817 54.800 54.000 -0.028 0.000 0.875 146 D CB -0.419 40.365 40.800 -0.025 0.000 1.136 146 D HN 0.163 8.596 8.370 0.106 0.000 0.469 147 H N 1.776 120.767 119.070 -0.132 0.000 2.779 147 H HA 0.087 nan 4.556 nan 0.000 0.230 147 H C -0.169 174.963 175.328 -0.327 0.000 1.365 147 H CA -1.269 54.599 56.048 -0.299 0.000 1.086 147 H CB -0.690 28.808 29.762 -0.440 0.000 2.038 147 H HN 0.164 8.052 8.280 -0.653 0.000 0.558 148 G N 0.867 109.533 108.800 -0.224 0.000 2.168 148 G HA2 -0.271 nan 3.960 nan 0.000 0.263 148 G HA3 -0.271 nan 3.960 nan 0.000 0.263 148 G C -0.721 174.086 174.900 -0.155 0.000 0.977 148 G CA 1.299 46.295 45.100 -0.174 0.000 0.659 148 G HN 0.188 8.362 8.290 -0.194 0.000 0.533 149 D N -2.283 117.985 120.400 -0.220 0.000 2.503 149 D HA 0.012 nan 4.640 nan 0.000 0.218 149 D C 0.154 176.394 176.300 -0.099 0.000 1.183 149 D CA -1.571 52.373 54.000 -0.093 0.000 0.827 149 D CB 0.074 40.952 40.800 0.129 0.000 1.034 149 D HN -0.207 7.854 8.370 -0.419 0.057 0.510 150 N N -2.857 115.746 118.700 -0.162 0.000 2.850 150 N HA -0.268 nan 4.740 nan 0.000 0.249 150 N C -0.893 174.521 175.510 -0.160 0.000 1.060 150 N CA 1.067 54.040 53.050 -0.129 0.000 0.825 150 N CB -0.938 37.504 38.487 -0.076 0.000 1.132 150 N HN 0.412 8.672 8.380 -0.200 0.000 0.564 151 S N -1.546 114.008 115.700 -0.243 0.000 2.407 151 S HA 0.258 nan 4.470 nan 0.000 0.166 151 S C -2.371 172.061 174.600 -0.281 0.000 1.445 151 S CA -1.107 56.924 58.200 -0.282 0.000 1.260 151 S CB 1.045 63.934 63.200 -0.519 0.000 1.401 151 S HN -0.616 7.643 8.310 -0.318 -0.140 0.379 152 P HA 0.041 nan 4.420 nan 0.000 0.266 152 P C -1.290 176.063 177.300 0.088 0.000 1.195 152 P CA -0.006 63.012 63.100 -0.138 0.000 0.768 152 P CB 0.469 32.138 31.700 -0.050 0.000 0.838 153 F N 1.685 121.806 119.950 0.284 0.000 2.373 153 F HA -0.074 nan 4.527 nan 0.000 0.302 153 F C 0.295 176.177 175.800 0.138 0.000 1.247 153 F CA -0.304 57.840 58.000 0.239 0.000 1.169 153 F CB 1.031 40.190 39.000 0.265 0.000 1.309 153 F HN 0.314 8.690 8.300 0.276 0.090 0.537 154 D N -2.485 118.109 120.400 0.323 0.000 2.620 154 D HA 0.025 nan 4.640 nan 0.000 0.260 154 D C -0.011 176.352 176.300 0.104 0.000 1.367 154 D CA -1.140 52.962 54.000 0.169 0.000 0.805 154 D CB 1.352 42.228 40.800 0.127 0.000 1.096 154 D HN -0.281 8.457 8.370 0.328 -0.171 0.488 155 G N 0.539 109.401 108.800 0.105 0.000 2.760 155 G HA2 -0.346 nan 3.960 nan 0.000 0.246 155 G HA3 -0.346 nan 3.960 nan 0.000 0.246 155 G C -2.964 171.945 174.900 0.015 0.000 1.359 155 G CA -0.708 44.428 45.100 0.061 0.000 0.861 155 G HN -0.610 7.768 8.290 0.146 0.000 0.541 156 P HA -0.294 nan 4.420 nan 0.000 0.267 156 P C -0.783 176.504 177.300 -0.020 0.000 1.195 156 P CA 0.252 63.335 63.100 -0.029 0.000 0.773 156 P CB 0.131 31.815 31.700 -0.027 0.000 0.837 157 N N 1.784 120.476 118.700 -0.014 0.000 1.424 157 N HA -0.456 nan 4.740 nan 0.000 0.101 157 N C 0.268 175.745 175.510 -0.055 0.000 0.812 157 N CA 1.446 54.505 53.050 0.015 0.000 0.837 157 N CB -0.718 37.806 38.487 0.061 0.000 0.857 157 N HN 0.124 8.715 8.380 -0.010 -0.216 0.705 158 G N -0.218 108.561 108.800 -0.034 0.000 2.556 158 G HA2 -0.409 nan 3.960 nan 0.000 0.283 158 G HA3 -0.409 nan 3.960 nan 0.000 0.283 158 G C -1.138 173.713 174.900 -0.082 0.000 1.177 158 G CA -0.229 44.851 45.100 -0.034 0.000 0.978 158 G HN 0.071 8.360 8.290 -0.002 0.000 0.554 159 I N 1.506 122.054 120.570 -0.037 0.000 2.441 159 I HA 0.029 nan 4.170 nan 0.000 0.287 159 I C -0.800 175.220 176.117 -0.161 0.000 1.049 159 I CA 0.303 61.579 61.300 -0.040 0.000 1.381 159 I CB 0.728 38.794 38.000 0.110 0.000 1.409 159 I HN -0.024 8.694 8.210 0.009 -0.502 0.523 160 L N 6.891 127.966 121.223 -0.246 0.000 2.298 160 L HA 0.068 nan 4.340 nan 0.000 0.209 160 L C -0.998 175.713 176.870 -0.263 0.000 1.084 160 L CA 0.656 55.312 54.840 -0.308 0.000 0.816 160 L CB 0.173 41.983 42.059 -0.416 0.000 0.967 160 L HN 0.563 8.668 8.230 -0.208 0.000 0.460 161 A N -6.099 116.572 122.820 -0.247 0.000 2.456 161 A HA 0.242 nan 4.320 nan 0.000 0.294 161 A C -2.023 175.480 177.584 -0.136 0.000 1.057 161 A CA -0.211 51.605 52.037 -0.369 0.000 0.623 161 A CB 1.789 20.263 19.000 -0.877 0.000 1.338 161 A HN -0.988 7.084 8.150 -0.130 0.000 0.464 162 H N -4.758 114.239 119.070 -0.121 0.000 3.064 162 H HA 0.327 nan 4.556 nan 0.000 0.352 162 H C -2.928 172.147 175.328 -0.422 0.000 1.260 162 H CA -1.137 54.753 56.048 -0.264 0.000 1.160 162 H CB 3.035 32.636 29.762 -0.268 0.000 1.879 162 H HN 0.565 8.524 8.280 -0.536 0.000 0.544 163 A N -1.288 121.343 122.820 -0.315 0.000 2.527 163 A HA 0.838 nan 4.320 nan 0.000 0.293 163 A C -1.941 175.412 177.584 -0.385 0.000 1.117 163 A CA -1.133 50.769 52.037 -0.225 0.000 0.723 163 A CB 3.170 22.148 19.000 -0.038 0.000 1.313 163 A HN 0.292 8.201 8.150 -0.402 0.000 0.411 164 F N -1.481 118.439 119.950 -0.050 0.000 2.507 164 F HA 0.254 nan 4.527 nan 0.000 0.327 164 F C -0.837 174.934 175.800 -0.048 0.000 1.068 164 F CA -1.595 56.366 58.000 -0.064 0.000 0.965 164 F CB 3.105 42.080 39.000 -0.042 0.000 1.192 164 F HN 0.411 8.982 8.300 0.451 0.000 0.476 165 Q N -0.472 119.368 119.800 0.066 0.000 2.492 165 Q HA 0.084 nan 4.340 nan 0.000 0.238 165 Q C -1.628 174.269 176.000 -0.172 0.000 1.045 165 Q CA -2.150 53.625 55.803 -0.047 0.000 0.934 165 Q CB -0.730 27.956 28.738 -0.086 0.000 1.276 165 Q HN 0.150 8.457 8.270 0.062 0.000 0.521 166 P HA -0.282 nan 4.420 nan 0.000 0.261 166 P C -1.337 175.506 177.300 -0.763 0.000 1.165 166 P CA 1.267 63.709 63.100 -1.097 0.000 0.759 166 P CB -0.073 30.957 31.700 -1.116 0.000 0.772 167 G N 1.218 109.505 108.800 -0.855 0.000 2.320 167 G HA2 -0.099 nan 3.960 nan 0.000 0.297 167 G HA3 -0.099 nan 3.960 nan 0.000 0.297 167 G C -2.448 172.395 174.900 -0.096 0.000 1.344 167 G CA -0.235 44.661 45.100 -0.340 0.000 0.851 167 G HN -0.448 7.004 8.290 -1.397 0.000 0.567 168 Q N -0.686 119.110 119.800 -0.007 0.000 2.306 168 Q HA 0.185 nan 4.340 nan 0.000 0.241 168 Q C 1.090 177.112 176.000 0.037 0.000 0.948 168 Q CA -0.509 55.333 55.803 0.065 0.000 0.886 168 Q CB 0.845 29.609 28.738 0.043 0.000 1.227 168 Q HN 0.202 8.446 8.270 -0.043 0.000 0.457 169 G N 2.292 111.125 108.800 0.056 0.000 2.557 169 G HA2 -0.417 nan 3.960 nan 0.000 0.292 169 G HA3 -0.417 nan 3.960 nan 0.000 0.292 169 G C -0.287 174.615 174.900 0.003 0.000 1.162 169 G CA 0.948 46.059 45.100 0.019 0.000 0.964 169 G HN 0.406 8.747 8.290 0.085 0.000 0.541 170 I N 6.348 126.860 120.570 -0.097 0.000 2.830 170 I HA -0.047 nan 4.170 nan 0.000 0.263 170 I C 0.347 176.352 176.117 -0.187 0.000 1.230 170 I CA -0.399 60.744 61.300 -0.261 0.000 1.480 170 I CB 0.585 38.242 38.000 -0.571 0.000 1.095 170 I HN -0.023 8.125 8.210 -0.104 0.000 0.455 171 G N -1.403 107.365 108.800 -0.055 0.000 2.265 171 G HA2 -0.318 nan 3.960 nan 0.000 0.240 171 G HA3 -0.318 nan 3.960 nan 0.000 0.240 171 G C -0.226 174.773 174.900 0.166 0.000 1.270 171 G CA 1.405 46.509 45.100 0.006 0.000 0.901 171 G HN -0.578 7.553 8.290 -0.053 0.127 0.507 172 G N 5.712 114.652 108.800 0.233 0.000 2.267 172 G HA2 -0.468 nan 3.960 nan 0.000 0.257 172 G HA3 -0.468 nan 3.960 nan 0.000 0.257 172 G C -0.126 175.022 174.900 0.412 0.000 0.998 172 G CA 0.128 45.512 45.100 0.473 0.000 0.620 172 G HN 0.094 8.294 8.290 0.169 0.192 0.529 173 D N 3.441 124.038 120.400 0.329 0.000 2.400 173 D HA 0.037 nan 4.640 nan 0.000 0.238 173 D C -1.687 174.781 176.300 0.280 0.000 1.157 173 D CA 1.678 55.850 54.000 0.287 0.000 0.889 173 D CB 0.513 41.419 40.800 0.177 0.000 1.199 173 D HN -0.143 8.160 8.370 0.250 0.217 0.436 174 A N -0.598 122.324 122.820 0.169 0.000 2.357 174 A HA 0.724 nan 4.320 nan 0.000 0.295 174 A C -2.041 175.522 177.584 -0.036 0.000 1.121 174 A CA -0.813 51.239 52.037 0.025 0.000 0.742 174 A CB 2.308 21.447 19.000 0.231 0.000 1.181 174 A HN 0.508 8.804 8.150 0.243 0.000 0.454 175 H N 3.797 122.854 119.070 -0.023 0.000 2.457 175 H HA 0.754 nan 4.556 nan 0.000 0.335 175 H C -1.301 173.820 175.328 -0.345 0.000 1.115 175 H CA -2.836 53.167 56.048 -0.075 0.000 1.219 175 H CB 2.700 32.487 29.762 0.041 0.000 1.471 175 H HN 0.648 8.642 8.280 -0.477 0.000 0.491 176 F N 1.665 121.444 119.950 -0.284 0.000 2.508 176 F HA 0.246 nan 4.527 nan 0.000 0.325 176 F C -1.331 174.181 175.800 -0.479 0.000 1.090 176 F CA -1.594 56.066 58.000 -0.567 0.000 0.945 176 F CB 2.610 40.855 39.000 -1.259 0.000 1.156 176 F HN 0.545 8.844 8.300 -0.003 0.000 0.463 177 D N 3.162 123.243 120.400 -0.532 0.000 2.346 177 D HA -0.035 nan 4.640 nan 0.000 0.260 177 D C 0.745 177.216 176.300 0.285 0.000 1.252 177 D CA -0.009 53.657 54.000 -0.556 0.000 0.895 177 D CB 0.782 41.184 40.800 -0.664 0.000 1.097 177 D HN 0.173 8.332 8.370 -0.352 0.000 0.489 178 A N 6.721 129.744 122.820 0.337 0.000 2.225 178 A HA -0.125 nan 4.320 nan 0.000 0.215 178 A C 0.677 178.437 177.584 0.293 0.000 1.164 178 A CA 1.948 54.253 52.037 0.446 0.000 0.710 178 A CB -0.183 19.025 19.000 0.348 0.000 0.780 178 A HN 0.922 9.122 8.150 0.276 0.116 0.473 179 E N -2.900 117.406 120.200 0.175 0.000 2.479 179 E HA 0.007 nan 4.350 nan 0.000 0.193 179 E C 0.041 176.621 176.600 -0.033 0.000 1.049 179 E CA 0.035 56.480 56.400 0.076 0.000 0.870 179 E CB 0.410 30.151 29.700 0.070 0.000 0.944 179 E HN -0.468 8.195 8.360 0.151 -0.212 0.492 180 E N -1.239 118.882 120.200 -0.132 0.000 2.280 180 E HA 0.151 nan 4.350 nan 0.000 0.264 180 E C -1.088 175.190 176.600 -0.538 0.000 1.064 180 E CA -1.758 54.379 56.400 -0.437 0.000 0.900 180 E CB 1.738 30.855 29.700 -0.972 0.000 1.123 180 E HN -0.873 7.435 8.360 0.029 0.070 0.418 181 T N 3.129 117.403 114.554 -0.467 0.000 2.723 181 T HA 0.270 nan 4.350 nan 0.000 0.297 181 T C -0.747 173.699 174.700 -0.422 0.000 0.925 181 T CA 0.362 62.272 62.100 -0.317 0.000 1.030 181 T CB -0.499 68.240 68.868 -0.215 0.000 0.905 181 T HN 0.408 8.426 8.240 -0.371 0.000 0.502 182 W N 6.443 127.784 121.300 0.068 0.000 2.351 182 W HA 0.394 nan 4.660 nan 0.000 0.311 182 W C -0.338 176.214 176.519 0.055 0.000 1.168 182 W CA -0.693 56.707 57.345 0.092 0.000 1.200 182 W CB 1.111 30.631 29.460 0.101 0.000 1.221 182 W HN 0.094 8.300 8.180 0.043 0.000 0.519 183 T N -1.826 112.917 114.554 0.315 0.000 2.858 183 T HA 0.420 nan 4.350 nan 0.000 0.285 183 T C -0.932 173.900 174.700 0.219 0.000 1.052 183 T CA -1.950 60.264 62.100 0.190 0.000 1.009 183 T CB 3.417 72.334 68.868 0.082 0.000 1.241 183 T HN 0.879 9.267 8.240 0.409 0.098 0.542 184 N N -1.314 117.478 118.700 0.153 0.000 2.210 184 N HA 0.172 nan 4.740 nan 0.000 0.203 184 N C -0.605 174.994 175.510 0.149 0.000 1.175 184 N CA 0.633 53.772 53.050 0.149 0.000 0.894 184 N CB 1.167 39.709 38.487 0.091 0.000 1.041 184 N HN 0.464 8.908 8.380 0.107 0.000 0.506 185 T N -2.640 111.973 114.554 0.100 0.000 2.855 185 T HA 0.305 nan 4.350 nan 0.000 0.275 185 T C 0.786 175.398 174.700 -0.146 0.000 1.022 185 T CA -1.812 60.299 62.100 0.019 0.000 0.977 185 T CB 2.036 70.877 68.868 -0.045 0.000 1.559 185 T HN -0.721 7.514 8.240 0.084 0.055 0.600 186 S N -0.628 114.788 115.700 -0.473 0.000 2.527 186 S HA -0.116 nan 4.470 nan 0.000 0.222 186 S C 0.275 174.476 174.600 -0.665 0.000 0.985 186 S CA 1.176 58.602 58.200 -1.291 0.000 0.921 186 S CB -0.341 62.217 63.200 -1.070 0.000 0.772 186 S HN 0.210 8.334 8.310 -0.311 0.000 0.529 187 A N 2.192 124.814 122.820 -0.330 0.000 2.448 187 A HA -0.152 nan 4.320 nan 0.000 0.239 187 A C -0.930 176.522 177.584 -0.220 0.000 1.080 187 A CA 0.114 52.009 52.037 -0.236 0.000 0.779 187 A CB 0.325 19.223 19.000 -0.170 0.000 1.026 187 A HN -0.634 7.307 8.150 -0.257 0.056 0.499 188 N N -0.612 117.895 118.700 -0.322 0.000 2.497 188 N HA 0.140 nan 4.740 nan 0.000 0.271 188 N C -1.584 173.592 175.510 -0.557 0.000 1.142 188 N CA 0.508 53.182 53.050 -0.627 0.000 0.965 188 N CB 0.340 38.176 38.487 -1.084 0.000 1.077 188 N HN -0.084 8.107 8.380 -0.315 0.000 0.462 189 Y N 0.752 120.887 120.300 -0.274 0.000 2.509 189 Y HA 0.092 nan 4.550 nan 0.000 0.341 189 Y C -1.365 174.596 175.900 0.101 0.000 1.038 189 Y CA -1.254 56.670 58.100 -0.292 0.000 1.089 189 Y CB 4.164 42.245 38.460 -0.633 0.000 1.241 189 Y HN 0.729 8.883 8.280 -0.210 0.000 0.468 190 N N 1.520 120.519 118.700 0.498 0.000 2.414 190 N HA 0.171 nan 4.740 nan 0.000 0.256 190 N C 0.785 176.618 175.510 0.538 0.000 1.029 190 N CA -0.170 53.195 53.050 0.526 0.000 0.948 190 N CB 1.205 40.084 38.487 0.652 0.000 1.102 190 N HN 0.173 8.949 8.380 0.659 0.000 0.496 191 L N 8.158 129.683 121.223 0.503 0.000 2.079 191 L HA -0.285 nan 4.340 nan 0.000 0.210 191 L C 0.701 177.684 176.870 0.189 0.000 1.081 191 L CA 3.154 58.186 54.840 0.319 0.000 0.752 191 L CB -0.134 42.009 42.059 0.141 0.000 0.896 191 L HN 0.196 8.708 8.230 0.470 0.000 0.433 192 F N -0.667 119.345 119.950 0.102 0.000 2.069 192 F HA -0.400 nan 4.527 nan 0.000 0.298 192 F C 1.140 176.943 175.800 0.005 0.000 1.113 192 F CA 3.252 61.269 58.000 0.028 0.000 1.214 192 F CB -0.493 38.525 39.000 0.030 0.000 0.978 192 F HN -0.806 7.811 8.300 0.420 -0.065 0.474 193 L N -2.330 118.655 121.223 -0.397 0.000 2.083 193 L HA -0.426 nan 4.340 nan 0.000 0.209 193 L C 2.340 179.143 176.870 -0.112 0.000 1.083 193 L CA 3.156 57.709 54.840 -0.477 0.000 0.752 193 L CB -0.414 41.501 42.059 -0.240 0.000 0.899 193 L HN -0.649 7.835 8.230 0.032 -0.234 0.433 194 V N -1.046 118.950 119.914 0.137 0.000 2.427 194 V HA -0.437 nan 4.120 nan 0.000 0.248 194 V C 1.715 177.822 176.094 0.023 0.000 1.051 194 V CA 4.146 66.550 62.300 0.175 0.000 1.048 194 V CB -1.323 30.706 31.823 0.343 0.000 0.666 194 V HN -0.228 8.114 8.190 0.254 0.000 0.456 195 A N -0.798 121.985 122.820 -0.062 0.000 1.902 195 A HA -0.355 nan 4.320 nan 0.000 0.217 195 A C 1.651 178.767 177.584 -0.780 0.000 1.181 195 A CA 3.493 55.271 52.037 -0.431 0.000 0.623 195 A CB -0.920 17.846 19.000 -0.391 0.000 0.818 195 A HN 0.601 8.616 8.150 -0.017 0.125 0.443 196 A N -2.629 119.952 122.820 -0.399 0.000 1.972 196 A HA -0.320 nan 4.320 nan 0.000 0.219 196 A C 1.889 179.539 177.584 0.109 0.000 1.169 196 A CA 2.915 54.872 52.037 -0.133 0.000 0.635 196 A CB -0.787 18.003 19.000 -0.349 0.000 0.810 196 A HN 0.218 8.130 8.150 -0.397 0.000 0.446 197 H N -0.291 118.722 119.070 -0.095 0.000 2.333 197 H HA -0.252 nan 4.556 nan 0.000 0.302 197 H C 2.274 177.551 175.328 -0.086 0.000 1.075 197 H CA 3.792 59.838 56.048 -0.003 0.000 1.348 197 H CB 0.344 30.114 29.762 0.013 0.000 1.393 197 H HN -0.544 7.618 8.280 -0.024 0.104 0.509 198 E N -0.903 119.181 120.200 -0.193 0.000 2.110 198 E HA -0.341 nan 4.350 nan 0.000 0.193 198 E C 2.682 179.177 176.600 -0.174 0.000 0.988 198 E CA 2.425 58.688 56.400 -0.228 0.000 0.804 198 E CB -0.722 28.715 29.700 -0.439 0.000 0.745 198 E HN 0.014 8.258 8.360 -0.193 0.000 0.458 199 F N -1.853 117.978 119.950 -0.199 0.000 2.234 199 F HA -0.108 nan 4.527 nan 0.000 0.299 199 F C 2.302 177.701 175.800 -0.668 0.000 1.087 199 F CA 0.882 58.653 58.000 -0.382 0.000 1.340 199 F CB -1.430 37.235 39.000 -0.557 0.000 1.031 199 F HN 0.191 8.063 8.300 -0.712 0.000 0.500 200 G N -1.311 107.084 108.800 -0.675 0.000 2.440 200 G HA2 -0.382 nan 3.960 nan 0.000 0.218 200 G HA3 -0.382 nan 3.960 nan 0.000 0.218 200 G C 1.399 175.952 174.900 -0.577 0.000 1.154 200 G CA 2.525 46.941 45.100 -1.140 0.000 0.767 200 G HN -0.398 7.705 8.290 -0.311 0.000 0.552 201 H N 2.534 121.395 119.070 -0.349 0.000 2.321 201 H HA -0.150 nan 4.556 nan 0.000 0.300 201 H C 3.186 178.453 175.328 -0.103 0.000 1.087 201 H CA 2.837 58.739 56.048 -0.243 0.000 1.319 201 H CB -0.490 29.113 29.762 -0.264 0.000 1.379 201 H HN -0.008 7.901 8.280 -0.498 0.072 0.501 202 S N 0.636 116.412 115.700 0.128 0.000 2.400 202 S HA -0.282 nan 4.470 nan 0.000 0.232 202 S C 1.957 176.771 174.600 0.358 0.000 1.025 202 S CA 3.989 62.352 58.200 0.270 0.000 0.993 202 S CB -0.099 63.321 63.200 0.367 0.000 0.808 202 S HN -0.224 8.156 8.310 0.117 0.000 0.478 203 L N -3.398 117.942 121.223 0.195 0.000 2.591 203 L HA -0.057 nan 4.340 nan 0.000 0.228 203 L C 0.183 177.181 176.870 0.212 0.000 1.133 203 L CA 0.194 55.234 54.840 0.333 0.000 0.880 203 L CB -0.425 41.728 42.059 0.157 0.000 1.033 203 L HN -0.123 7.987 8.230 -0.018 0.109 0.450 204 G N -2.428 106.394 108.800 0.036 0.000 2.144 204 G HA2 -0.407 nan 3.960 nan 0.000 0.218 204 G HA3 -0.407 nan 3.960 nan 0.000 0.218 204 G C -0.441 174.427 174.900 -0.053 0.000 0.988 204 G CA -0.099 44.982 45.100 -0.033 0.000 0.659 204 G HN -0.212 7.892 8.290 0.025 0.200 0.522 205 L N 1.048 122.212 121.223 -0.099 0.000 2.357 205 L HA 0.166 nan 4.340 nan 0.000 0.273 205 L C -1.274 175.515 176.870 -0.136 0.000 1.080 205 L CA -0.164 54.604 54.840 -0.121 0.000 0.803 205 L CB 1.204 43.148 42.059 -0.192 0.000 1.174 205 L HN -0.208 7.937 8.230 -0.142 0.000 0.443 206 A N 2.950 125.722 122.820 -0.081 0.000 2.580 206 A HA 0.185 nan 4.320 nan 0.000 0.275 206 A C -1.194 176.355 177.584 -0.058 0.000 1.321 206 A CA -1.063 50.935 52.037 -0.065 0.000 0.924 206 A CB 1.141 20.134 19.000 -0.011 0.000 1.512 206 A HN -0.132 7.991 8.150 -0.044 0.000 0.492 207 H N -1.305 117.817 119.070 0.088 0.000 2.562 207 H HA -0.007 nan 4.556 nan 0.000 0.352 207 H C -1.038 174.334 175.328 0.075 0.000 1.125 207 H CA 0.062 56.160 56.048 0.083 0.000 1.379 207 H CB 1.003 30.820 29.762 0.093 0.000 1.464 207 H HN 0.075 8.403 8.280 0.079 0.000 0.563 208 S N 2.394 118.250 115.700 0.260 0.000 2.593 208 S HA 0.145 nan 4.470 nan 0.000 0.297 208 S C 0.479 175.227 174.600 0.248 0.000 1.112 208 S CA -1.740 56.586 58.200 0.210 0.000 1.043 208 S CB 2.622 65.939 63.200 0.196 0.000 1.054 208 S HN 0.015 8.368 8.310 0.307 0.141 0.516 209 S N -0.823 115.001 115.700 0.208 0.000 2.496 209 S HA -0.059 nan 4.470 nan 0.000 0.224 209 S C 0.028 174.805 174.600 0.296 0.000 0.996 209 S CA 1.222 59.565 58.200 0.239 0.000 0.927 209 S CB 0.324 63.608 63.200 0.141 0.000 0.774 209 S HN 0.241 8.647 8.310 0.159 0.000 0.524 210 D N 3.279 123.805 120.400 0.210 0.000 2.358 210 D HA 0.256 nan 4.640 nan 0.000 0.258 210 D C 0.510 176.758 176.300 -0.086 0.000 1.223 210 D CA -2.477 51.564 54.000 0.068 0.000 0.886 210 D CB 1.627 42.458 40.800 0.051 0.000 1.120 210 D HN -0.920 7.529 8.370 0.196 0.039 0.482 211 P HA -0.132 nan 4.420 nan 0.000 0.222 211 P C 0.222 177.128 177.300 -0.657 0.000 1.147 211 P CA 1.065 63.414 63.100 -1.251 0.000 0.790 211 P CB 0.443 31.703 31.700 -0.733 0.000 0.780 212 G N -3.253 105.372 108.800 -0.292 0.000 2.777 212 G HA2 -0.043 nan 3.960 nan 0.000 0.211 212 G HA3 -0.043 nan 3.960 nan 0.000 0.211 212 G C -1.280 173.585 174.900 -0.059 0.000 1.149 212 G CA -0.663 44.348 45.100 -0.149 0.000 0.785 212 G HN 0.069 8.467 8.290 -0.250 -0.257 0.536 213 A N -0.176 122.638 122.820 -0.011 0.000 2.407 213 A HA 0.085 nan 4.320 nan 0.000 0.248 213 A C 0.753 178.424 177.584 0.144 0.000 1.082 213 A CA -0.422 51.663 52.037 0.080 0.000 0.785 213 A CB 0.718 19.797 19.000 0.131 0.000 1.020 213 A HN -0.577 7.475 8.150 -0.044 0.072 0.489 214 L N 2.800 124.113 121.223 0.150 0.000 2.201 214 L HA -0.109 nan 4.340 nan 0.000 0.212 214 L C 1.184 178.267 176.870 0.354 0.000 1.105 214 L CA 2.907 57.862 54.840 0.192 0.000 0.775 214 L CB 0.518 42.654 42.059 0.129 0.000 0.913 214 L HN 0.786 9.429 8.230 0.109 -0.348 0.440 215 M N -3.927 115.866 119.600 0.321 0.000 2.682 215 M HA -0.071 nan 4.480 nan 0.000 0.235 215 M C -0.053 176.524 176.300 0.463 0.000 1.114 215 M CA -1.644 53.857 55.300 0.335 0.000 1.053 215 M CB -2.303 30.391 32.600 0.157 0.000 1.599 215 M HN -0.733 7.897 8.290 0.261 -0.183 0.520 216 Y N 4.075 124.508 120.300 0.222 0.000 2.620 216 Y HA -0.193 nan 4.550 nan 0.000 0.330 216 Y C -1.911 173.976 175.900 -0.022 0.000 1.186 216 Y CA -0.245 57.904 58.100 0.082 0.000 1.467 216 Y CB -0.306 38.171 38.460 0.028 0.000 1.262 216 Y HN -0.839 7.604 8.280 0.439 0.101 0.550 217 P HA -0.201 nan 4.420 nan 0.000 0.217 217 P C -1.632 175.355 177.300 -0.521 0.000 1.148 217 P CA 1.390 63.968 63.100 -0.869 0.000 0.834 217 P CB 0.264 31.471 31.700 -0.822 0.000 0.783 218 N N -4.143 114.321 118.700 -0.393 0.000 2.314 218 N HA 0.140 nan 4.740 nan 0.000 0.304 218 N C -1.519 174.033 175.510 0.069 0.000 1.073 218 N CA -0.836 52.150 53.050 -0.107 0.000 0.822 218 N CB 2.341 40.813 38.487 -0.025 0.000 1.280 218 N HN -0.540 7.464 8.380 -0.570 0.034 0.489 219 Y N 2.185 122.460 120.300 -0.043 0.000 2.397 219 Y HA -0.122 nan 4.550 nan 0.000 0.335 219 Y C -1.061 174.901 175.900 0.104 0.000 1.213 219 Y CA 0.974 59.087 58.100 0.023 0.000 1.391 219 Y CB 0.600 39.090 38.460 0.050 0.000 1.293 219 Y HN 0.039 8.429 8.280 0.182 0.000 0.557 220 A N 6.622 129.128 122.820 -0.523 0.000 2.513 220 A HA 0.063 nan 4.320 nan 0.000 0.296 220 A C -2.192 175.025 177.584 -0.611 0.000 1.052 220 A CA -0.479 51.342 52.037 -0.361 0.000 0.714 220 A CB 1.932 20.854 19.000 -0.130 0.000 1.279 220 A HN -0.187 7.498 8.150 -0.775 0.000 0.397 221 F N 1.047 120.686 119.950 -0.518 0.000 2.443 221 F HA 0.075 nan 4.527 nan 0.000 0.353 221 F C -1.100 174.592 175.800 -0.180 0.000 1.101 221 F CA 0.395 58.188 58.000 -0.345 0.000 1.226 221 F CB 0.817 39.754 39.000 -0.105 0.000 1.140 221 F HN 0.086 8.373 8.300 -0.022 0.000 0.557 222 R N 4.902 124.760 120.500 -1.070 0.000 2.744 222 R HA 0.149 nan 4.340 nan 0.000 0.279 222 R C -1.811 173.913 176.300 -0.960 0.000 0.977 222 R CA -1.996 53.697 56.100 -0.678 0.000 0.906 222 R CB 1.840 31.964 30.300 -0.293 0.000 1.197 222 R HN -0.031 7.423 8.270 -1.361 0.000 0.463 223 E N 2.218 122.169 120.200 -0.416 0.000 2.529 223 E HA -0.087 nan 4.350 nan 0.000 0.259 223 E C 0.390 176.962 176.600 -0.046 0.000 0.966 223 E CA 0.700 56.989 56.400 -0.185 0.000 0.937 223 E CB 0.311 30.023 29.700 0.021 0.000 0.923 223 E HN 0.129 8.358 8.360 -0.217 0.000 0.468 224 T N -3.498 111.062 114.554 0.010 0.000 3.044 224 T HA 0.098 nan 4.350 nan 0.000 0.250 224 T C 0.328 175.077 174.700 0.081 0.000 1.081 224 T CA -0.099 62.083 62.100 0.135 0.000 1.040 224 T CB 0.427 69.403 68.868 0.179 0.000 0.962 224 T HN 0.006 8.275 8.240 0.049 0.000 0.506 225 S N 3.084 118.825 115.700 0.069 0.000 2.510 225 S HA -0.126 nan 4.470 nan 0.000 0.279 225 S C 0.101 174.729 174.600 0.047 0.000 1.284 225 S CA 0.543 58.760 58.200 0.028 0.000 1.059 225 S CB 0.147 63.367 63.200 0.033 0.000 0.901 225 S HN -0.306 8.056 8.310 0.086 0.000 0.491 226 N N -0.166 118.545 118.700 0.018 0.000 2.714 226 N HA -0.384 nan 4.740 nan 0.000 0.252 226 N C -1.171 174.366 175.510 0.045 0.000 1.014 226 N CA 1.138 54.198 53.050 0.017 0.000 0.735 226 N CB -2.216 36.271 38.487 -0.000 0.000 0.924 226 N HN 0.280 8.651 8.380 -0.014 0.000 0.540 227 Y N 0.748 121.045 120.300 -0.004 0.000 2.346 227 Y HA -0.151 nan 4.550 nan 0.000 0.330 227 Y C -0.895 175.027 175.900 0.037 0.000 1.178 227 Y CA 0.822 58.952 58.100 0.049 0.000 1.331 227 Y CB 1.011 39.600 38.460 0.216 0.000 1.253 227 Y HN -0.583 7.808 8.280 0.175 -0.006 0.529 228 S N 4.847 119.975 115.700 -0.953 0.000 2.599 228 S HA 0.054 nan 4.470 nan 0.000 0.294 228 S C -1.290 172.849 174.600 -0.767 0.000 1.094 228 S CA -1.522 56.301 58.200 -0.628 0.000 0.931 228 S CB 3.167 66.159 63.200 -0.347 0.000 1.093 228 S HN -0.226 7.320 8.310 -1.273 0.000 0.488 229 L N 2.029 123.006 121.223 -0.409 0.000 2.513 229 L HA 0.107 nan 4.340 nan 0.000 0.272 229 L C -0.951 175.772 176.870 -0.246 0.000 1.187 229 L CA -1.083 53.558 54.840 -0.331 0.000 0.895 229 L CB 0.126 42.002 42.059 -0.304 0.000 1.147 229 L HN 0.250 8.302 8.230 -0.295 0.000 0.483 230 P HA 0.110 nan 4.420 nan 0.000 0.269 230 P C -0.009 177.254 177.300 -0.063 0.000 1.209 230 P CA -0.645 62.392 63.100 -0.106 0.000 0.776 230 P CB 0.989 32.663 31.700 -0.043 0.000 0.876 231 Q N 2.352 122.126 119.800 -0.045 0.000 2.234 231 Q HA -0.374 nan 4.340 nan 0.000 0.206 231 Q C 2.366 178.375 176.000 0.016 0.000 0.980 231 Q CA 3.759 59.553 55.803 -0.015 0.000 0.869 231 Q CB -0.404 28.325 28.738 -0.014 0.000 0.912 231 Q HN 0.571 8.809 8.270 -0.055 0.000 0.436 232 D N -1.349 119.064 120.400 0.023 0.000 2.097 232 D HA -0.201 nan 4.640 nan 0.000 0.197 232 D C 1.841 178.193 176.300 0.086 0.000 0.984 232 D CA 3.436 57.468 54.000 0.052 0.000 0.826 232 D CB -0.224 40.612 40.800 0.059 0.000 0.973 232 D HN 0.289 8.631 8.370 0.007 0.032 0.460 233 D N -0.340 120.112 120.400 0.088 0.000 2.144 233 D HA -0.215 nan 4.640 nan 0.000 0.200 233 D C 2.460 178.869 176.300 0.182 0.000 0.978 233 D CA 3.154 57.251 54.000 0.162 0.000 0.833 233 D CB -0.087 40.769 40.800 0.094 0.000 0.961 233 D HN -0.593 7.725 8.370 0.049 0.081 0.470 234 I N 0.326 120.947 120.570 0.085 0.000 2.163 234 I HA -0.582 nan 4.170 nan 0.000 0.243 234 I C 1.584 177.775 176.117 0.123 0.000 1.085 234 I CA 4.089 65.447 61.300 0.096 0.000 1.347 234 I CB -0.068 37.954 38.000 0.037 0.000 1.044 234 I HN -0.018 8.211 8.210 0.032 0.000 0.408 235 D N -0.872 119.585 120.400 0.096 0.000 2.182 235 D HA -0.223 nan 4.640 nan 0.000 0.201 235 D C 2.645 179.012 176.300 0.111 0.000 0.986 235 D CA 3.607 57.661 54.000 0.089 0.000 0.847 235 D CB -0.954 39.886 40.800 0.066 0.000 0.942 235 D HN -0.141 8.274 8.370 0.075 0.000 0.467 236 G N -0.768 108.117 108.800 0.142 0.000 2.394 236 G HA2 -0.178 nan 3.960 nan 0.000 0.214 236 G HA3 -0.178 nan 3.960 nan 0.000 0.214 236 G C 1.338 176.341 174.900 0.171 0.000 1.176 236 G CA 1.796 46.982 45.100 0.144 0.000 0.786 236 G HN -0.734 7.530 8.290 0.154 0.119 0.533 237 I N -0.574 120.160 120.570 0.273 0.000 2.439 237 I HA -0.321 nan 4.170 nan 0.000 0.251 237 I C 1.531 177.838 176.117 0.317 0.000 1.139 237 I CA 1.968 63.478 61.300 0.349 0.000 1.438 237 I CB -0.792 37.502 38.000 0.491 0.000 1.085 237 I HN -0.435 7.967 8.210 0.319 0.000 0.427 238 Q N 0.994 120.932 119.800 0.231 0.000 2.224 238 Q HA -0.266 nan 4.340 nan 0.000 0.203 238 Q C 1.627 177.700 176.000 0.122 0.000 0.970 238 Q CA 3.031 58.941 55.803 0.178 0.000 0.865 238 Q CB -0.232 28.586 28.738 0.133 0.000 0.922 238 Q HN -0.269 8.133 8.270 0.220 0.000 0.445 239 A N -1.804 121.071 122.820 0.091 0.000 2.123 239 A HA -0.089 nan 4.320 nan 0.000 0.214 239 A C 0.670 178.246 177.584 -0.015 0.000 1.152 239 A CA 1.676 53.736 52.037 0.039 0.000 0.728 239 A CB -0.117 18.903 19.000 0.032 0.000 0.814 239 A HN -0.321 7.780 8.150 0.108 0.114 0.464 240 I N -3.130 117.415 120.570 -0.042 0.000 2.339 240 I HA -0.220 nan 4.170 nan 0.000 0.245 240 I C 0.436 176.308 176.117 -0.407 0.000 1.096 240 I CA 3.064 64.206 61.300 -0.264 0.000 1.408 240 I CB 0.714 38.474 38.000 -0.400 0.000 1.092 240 I HN -0.891 7.184 8.210 0.045 0.162 0.423 241 Y N -1.969 118.374 120.300 0.071 0.000 3.056 241 Y HA 0.178 nan 4.550 nan 0.000 0.294 241 Y C -0.275 175.661 175.900 0.060 0.000 1.275 241 Y CA -0.222 57.920 58.100 0.070 0.000 1.148 241 Y CB 0.905 39.419 38.460 0.090 0.000 1.085 241 Y HN -0.253 8.095 8.280 0.113 0.000 0.747 242 G N 0.000 108.971 108.800 0.285 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 45.198 45.100 0.163 0.000 0.502 242 G HN 0.000 8.510 8.290 0.366 0.000 0.925