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 1cud_1_C DATA FIRST_RESID 17 DATA SEQUENCE RTTRDDLING NSAScADVIF IYARGSTETG NLGTLGPSIA SNLESAFGKD DATA SEQUENCE GVWIQGVGGA YRATLGDNAL PRGTSSAAIR EMLGLFQQAN TKcPDATLIA DATA SEQUENCE GGYSQGAALA AASIEDLDSA IRDKIAGTVL FGYTKNLQNR GRIPNYPADR DATA SEQUENCE TKVFcKTGDL VcTGSLIVAA PHLAYGPDAE GPAPEFLIEK VRAVRGS 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 17 R HA 0.000 nan 4.340 nan 0.000 0.208 17 R C 0.000 176.315 176.300 0.025 0.000 0.893 17 R CA 0.000 56.110 56.100 0.016 0.000 0.921 17 R CB 0.000 30.306 30.300 0.010 0.000 0.687 18 T N 1.451 116.020 114.554 0.026 0.000 3.043 18 T HA 0.040 nan 4.350 nan 0.000 0.263 18 T C -1.161 173.568 174.700 0.049 0.000 1.094 18 T CA 1.675 63.799 62.100 0.040 0.000 1.127 18 T CB 0.489 69.377 68.868 0.035 0.000 0.905 18 T HN -0.186 8.066 8.240 0.020 0.000 0.490 19 T N 3.001 117.576 114.554 0.035 0.000 2.797 19 T HA 0.227 nan 4.350 nan 0.000 0.279 19 T C -1.210 173.507 174.700 0.029 0.000 0.991 19 T CA -0.538 61.581 62.100 0.032 0.000 0.979 19 T CB 0.803 69.680 68.868 0.015 0.000 0.943 19 T HN -0.364 7.892 8.240 0.026 0.000 0.444 20 R N 5.361 125.882 120.500 0.034 0.000 2.510 20 R HA 0.234 nan 4.340 nan 0.000 0.294 20 R C -2.012 174.287 176.300 -0.002 0.000 1.056 20 R CA -1.070 55.044 56.100 0.024 0.000 0.918 20 R CB 3.191 33.529 30.300 0.063 0.000 1.187 20 R HN 0.199 8.684 8.270 0.041 -0.191 0.437 21 D N 6.086 126.459 120.400 -0.045 0.000 3.010 21 D HA 0.242 nan 4.640 nan 0.000 0.347 21 D C -0.083 176.110 176.300 -0.178 0.000 1.340 21 D CA -0.319 53.628 54.000 -0.088 0.000 0.858 21 D CB 1.039 41.792 40.800 -0.079 0.000 1.111 21 D HN 0.450 8.792 8.370 -0.046 0.000 0.482 22 D N 1.831 122.108 120.400 -0.206 0.000 2.117 22 D HA -0.241 nan 4.640 nan 0.000 0.197 22 D C 1.274 177.088 176.300 -0.809 0.000 0.987 22 D CA 3.442 57.166 54.000 -0.459 0.000 0.829 22 D CB 0.031 40.632 40.800 -0.332 0.000 0.961 22 D HN -0.074 8.230 8.370 -0.110 0.000 0.460 23 L N -1.730 119.222 121.223 -0.453 0.000 1.988 23 L HA -0.202 nan 4.340 nan 0.000 0.207 23 L C 1.481 178.161 176.870 -0.316 0.000 1.071 23 L CA 2.686 57.313 54.840 -0.354 0.000 0.744 23 L CB 0.052 42.109 42.059 -0.003 0.000 0.893 23 L HN -0.778 7.461 8.230 -0.229 -0.147 0.433 24 I N -1.454 118.996 120.570 -0.200 0.000 2.185 24 I HA -0.569 nan 4.170 nan 0.000 0.246 24 I C 1.818 177.837 176.117 -0.165 0.000 1.088 24 I CA 3.150 64.365 61.300 -0.141 0.000 1.347 24 I CB -0.190 37.749 38.000 -0.101 0.000 1.041 24 I HN -0.665 7.667 8.210 -0.171 -0.225 0.415 25 N N -3.203 115.355 118.700 -0.236 0.000 2.236 25 N HA 0.018 nan 4.740 nan 0.000 0.196 25 N C 0.005 175.349 175.510 -0.276 0.000 1.114 25 N CA -0.354 52.574 53.050 -0.203 0.000 0.859 25 N CB 0.220 38.603 38.487 -0.173 0.000 0.982 25 N HN -0.637 7.559 8.380 -0.288 0.010 0.493 26 G N -0.418 108.078 108.800 -0.507 0.000 2.398 26 G HA2 -0.200 nan 3.960 nan 0.000 0.246 26 G HA3 -0.200 nan 3.960 nan 0.000 0.246 26 G C -1.974 172.885 174.900 -0.068 0.000 1.289 26 G CA 0.286 44.991 45.100 -0.658 0.000 0.869 26 G HN -0.298 7.449 8.290 -0.551 0.212 0.543 27 N N 2.251 121.036 118.700 0.143 0.000 2.469 27 N HA 0.253 nan 4.740 nan 0.000 0.253 27 N C 1.029 176.701 175.510 0.271 0.000 0.970 27 N CA -2.086 51.066 53.050 0.170 0.000 0.940 27 N CB 1.620 40.170 38.487 0.106 0.000 1.128 27 N HN 0.044 8.530 8.380 0.177 0.000 0.503 28 S N 6.847 122.682 115.700 0.225 0.000 2.465 28 S HA -0.316 nan 4.470 nan 0.000 0.241 28 S C 1.374 176.026 174.600 0.087 0.000 1.000 28 S CA 2.592 60.888 58.200 0.160 0.000 0.964 28 S CB -0.328 62.935 63.200 0.105 0.000 0.763 28 S HN 0.679 9.096 8.310 0.179 0.000 0.512 29 A N 2.265 125.135 122.820 0.084 0.000 2.019 29 A HA -0.108 nan 4.320 nan 0.000 0.219 29 A C 0.831 178.444 177.584 0.048 0.000 1.164 29 A CA 2.184 54.253 52.037 0.052 0.000 0.644 29 A CB 0.047 19.077 19.000 0.050 0.000 0.805 29 A HN 0.185 8.710 8.150 0.096 -0.318 0.449 30 S N -3.796 111.957 115.700 0.088 0.000 2.383 30 S HA 0.196 nan 4.470 nan 0.000 0.227 30 S C -0.844 173.807 174.600 0.086 0.000 1.261 30 S CA -1.237 57.018 58.200 0.092 0.000 1.262 30 S CB -0.233 63.049 63.200 0.138 0.000 0.992 30 S HN -0.341 7.915 8.310 0.130 0.132 0.491 31 c N 1.330 119.890 118.600 -0.068 0.000 2.652 31 c HA -0.024 nan 4.570 nan 0.000 0.412 31 c C 0.373 174.164 174.090 -0.498 0.000 1.294 31 c CA 1.160 57.248 56.329 -0.401 0.000 2.127 31 c CB 0.114 42.398 42.510 -0.378 0.000 2.691 31 c HN -0.462 7.739 8.230 -0.048 0.000 0.615 32 A N 3.006 125.233 122.820 -0.990 0.000 2.304 32 A HA 0.142 nan 4.320 nan 0.000 0.271 32 A C -1.013 176.254 177.584 -0.529 0.000 1.091 32 A CA -0.487 51.138 52.037 -0.686 0.000 0.812 32 A CB 1.259 19.721 19.000 -0.897 0.000 1.056 32 A HN 0.290 7.298 8.150 -1.903 0.000 0.489 33 D N -0.186 119.997 120.400 -0.362 0.000 2.249 33 D HA -0.005 nan 4.640 nan 0.000 0.205 33 D C -0.565 175.549 176.300 -0.310 0.000 0.962 33 D CA 2.883 56.702 54.000 -0.302 0.000 0.860 33 D CB 0.972 41.619 40.800 -0.255 0.000 0.955 33 D HN -0.010 8.168 8.370 -0.320 0.000 0.505 34 V N -2.080 117.616 119.914 -0.363 0.000 2.555 34 V HA 0.622 nan 4.120 nan 0.000 0.302 34 V C -1.522 174.504 176.094 -0.112 0.000 1.038 34 V CA -0.987 61.139 62.300 -0.291 0.000 0.887 34 V CB 2.125 33.593 31.823 -0.592 0.000 0.991 34 V HN -0.656 7.303 8.190 -0.385 0.000 0.434 35 I N 4.349 124.939 120.570 0.033 0.000 2.468 35 I HA 0.526 nan 4.170 nan 0.000 0.284 35 I C -1.955 174.335 176.117 0.289 0.000 1.038 35 I CA -1.046 60.362 61.300 0.179 0.000 1.083 35 I CB 2.915 41.007 38.000 0.152 0.000 1.223 35 I HN 0.902 9.131 8.210 0.032 0.000 0.443 36 F N 9.255 129.317 119.950 0.186 0.000 2.408 36 F HA 0.631 nan 4.527 nan 0.000 0.344 36 F C -2.337 173.566 175.800 0.173 0.000 1.112 36 F CA -1.977 56.138 58.000 0.191 0.000 1.096 36 F CB 2.608 41.728 39.000 0.200 0.000 1.129 36 F HN 0.943 9.411 8.300 0.451 0.103 0.486 37 I N 8.032 128.252 120.570 -0.584 0.000 2.466 37 I HA 0.293 nan 4.170 nan 0.000 0.279 37 I C -2.319 173.369 176.117 -0.715 0.000 1.033 37 I CA -1.080 59.915 61.300 -0.508 0.000 1.123 37 I CB 1.671 39.424 38.000 -0.413 0.000 1.237 37 I HN 0.803 8.537 8.210 -0.617 0.106 0.460 38 Y N 9.773 129.655 120.300 -0.696 0.000 2.360 38 Y HA 0.426 nan 4.550 nan 0.000 0.337 38 Y C -2.719 173.083 175.900 -0.164 0.000 1.039 38 Y CA -2.092 55.757 58.100 -0.418 0.000 1.109 38 Y CB 3.650 42.029 38.460 -0.134 0.000 1.201 38 Y HN 0.347 8.442 8.280 -0.309 0.000 0.458 39 A N 7.133 129.377 122.820 -0.961 0.000 2.277 39 A HA 0.649 nan 4.320 nan 0.000 0.318 39 A C -1.958 175.221 177.584 -0.676 0.000 1.339 39 A CA -2.058 49.594 52.037 -0.641 0.000 0.875 39 A CB 1.249 19.930 19.000 -0.532 0.000 1.158 39 A HN 1.042 8.524 8.150 -1.112 0.000 0.514 40 R N 3.137 123.545 120.500 -0.153 0.000 2.863 40 R HA 0.190 nan 4.340 nan 0.000 0.273 40 R C -0.067 176.316 176.300 0.139 0.000 1.057 40 R CA -0.024 56.185 56.100 0.181 0.000 1.191 40 R CB 0.807 31.288 30.300 0.302 0.000 1.104 40 R HN -0.224 8.063 8.270 0.028 0.000 0.519 41 G N -1.959 106.848 108.800 0.011 0.000 2.532 41 G HA2 0.177 nan 3.960 nan 0.000 0.291 41 G HA3 0.177 nan 3.960 nan 0.000 0.291 41 G C -0.895 173.964 174.900 -0.067 0.000 1.349 41 G CA -1.937 43.064 45.100 -0.166 0.000 1.038 41 G HN -0.396 8.068 8.290 0.071 -0.132 0.518 42 S N -1.441 114.214 115.700 -0.076 0.000 2.566 42 S HA -0.260 nan 4.470 nan 0.000 0.280 42 S C 1.344 175.911 174.600 -0.055 0.000 1.343 42 S CA 2.297 60.465 58.200 -0.055 0.000 1.036 42 S CB 0.054 63.242 63.200 -0.021 0.000 0.866 42 S HN 0.149 8.403 8.310 -0.092 0.000 0.526 43 T N 3.745 118.260 114.554 -0.065 0.000 10.222 43 T HA -0.473 nan 4.350 nan 0.000 0.382 43 T C -0.296 174.385 174.700 -0.032 0.000 1.698 43 T CA 2.965 65.039 62.100 -0.042 0.000 2.662 43 T CB -0.634 68.228 68.868 -0.009 0.000 2.712 43 T HN 1.033 9.099 8.240 -0.090 0.120 1.066 44 E N 1.034 121.222 120.200 -0.020 0.000 2.409 44 E HA 0.004 nan 4.350 nan 0.000 0.257 44 E C 0.494 177.090 176.600 -0.007 0.000 1.150 44 E CA -0.033 56.376 56.400 0.014 0.000 0.942 44 E CB 0.805 30.545 29.700 0.066 0.000 0.979 44 E HN -0.246 7.989 8.360 -0.031 0.106 0.447 45 T N -3.196 111.366 114.554 0.014 0.000 2.910 45 T HA 0.249 nan 4.350 nan 0.000 0.279 45 T C 0.503 175.216 174.700 0.022 0.000 0.989 45 T CA -1.703 60.399 62.100 0.004 0.000 0.968 45 T CB 1.049 69.920 68.868 0.005 0.000 1.135 45 T HN 0.094 8.353 8.240 0.032 0.000 0.562 46 G N 1.425 110.233 108.800 0.013 0.000 2.575 46 G HA2 -0.349 nan 3.960 nan 0.000 0.267 46 G HA3 -0.349 nan 3.960 nan 0.000 0.267 46 G C -0.328 174.595 174.900 0.038 0.000 1.264 46 G CA 1.094 46.209 45.100 0.026 0.000 0.935 46 G HN 0.024 8.314 8.290 -0.000 0.000 0.568 47 N N -0.841 117.901 118.700 0.070 0.000 2.210 47 N HA 0.153 nan 4.740 nan 0.000 0.203 47 N C 1.450 177.075 175.510 0.192 0.000 1.175 47 N CA 0.723 53.836 53.050 0.105 0.000 0.894 47 N CB 1.992 40.526 38.487 0.079 0.000 1.041 47 N HN -0.227 8.195 8.380 0.070 0.000 0.506 48 L N -1.153 120.183 121.223 0.188 0.000 2.375 48 L HA -0.085 nan 4.340 nan 0.000 0.215 48 L C 0.037 177.091 176.870 0.306 0.000 1.108 48 L CA 1.609 56.605 54.840 0.261 0.000 0.830 48 L CB 0.384 42.527 42.059 0.139 0.000 0.959 48 L HN 0.094 8.401 8.230 0.129 0.000 0.457 49 G N -3.166 105.776 108.800 0.236 0.000 2.645 49 G HA2 -0.509 nan 3.960 nan 0.000 0.239 49 G HA3 -0.509 nan 3.960 nan 0.000 0.239 49 G C 0.040 175.034 174.900 0.156 0.000 1.331 49 G CA 0.311 45.557 45.100 0.245 0.000 0.890 49 G HN -0.722 7.673 8.290 0.174 0.000 0.572 50 T N -3.328 111.326 114.554 0.165 0.000 3.009 50 T HA 0.091 nan 4.350 nan 0.000 0.258 50 T C 1.551 176.230 174.700 -0.035 0.000 1.063 50 T CA 2.689 64.827 62.100 0.063 0.000 1.139 50 T CB 0.095 69.005 68.868 0.071 0.000 0.890 50 T HN 0.179 8.847 8.240 0.268 -0.268 0.471 51 L N -1.322 119.860 121.223 -0.068 0.000 2.307 51 L HA 0.283 nan 4.340 nan 0.000 0.211 51 L C 1.939 178.640 176.870 -0.281 0.000 1.099 51 L CA 0.930 55.618 54.840 -0.253 0.000 0.816 51 L CB -0.584 41.172 42.059 -0.505 0.000 0.952 51 L HN -0.411 7.863 8.230 0.074 0.000 0.455 52 G N 0.379 108.973 108.800 -0.344 0.000 2.491 52 G HA2 -0.215 nan 3.960 nan 0.000 0.218 52 G HA3 -0.215 nan 3.960 nan 0.000 0.218 52 G C -1.822 172.980 174.900 -0.163 0.000 1.180 52 G CA 3.190 48.027 45.100 -0.439 0.000 0.774 52 G HN -0.308 7.859 8.290 -0.205 0.000 0.562 53 P HA -0.181 nan 4.420 nan 0.000 0.218 53 P C 1.869 179.130 177.300 -0.066 0.000 1.146 53 P CA 2.942 66.016 63.100 -0.044 0.000 0.813 53 P CB -0.302 31.380 31.700 -0.029 0.000 0.778 54 S N -1.129 114.508 115.700 -0.103 0.000 2.345 54 S HA -0.243 nan 4.470 nan 0.000 0.220 54 S C 1.934 176.467 174.600 -0.112 0.000 1.031 54 S CA 3.884 62.019 58.200 -0.108 0.000 0.996 54 S CB -0.780 62.336 63.200 -0.141 0.000 0.882 54 S HN -0.480 7.724 8.310 -0.126 0.030 0.445 55 I N 1.520 122.005 120.570 -0.141 0.000 2.142 55 I HA -0.456 nan 4.170 nan 0.000 0.240 55 I C 1.611 177.615 176.117 -0.189 0.000 1.078 55 I CA 3.029 64.221 61.300 -0.181 0.000 1.343 55 I CB -0.896 36.945 38.000 -0.265 0.000 1.046 55 I HN -0.920 7.195 8.210 -0.158 0.000 0.405 56 A N -0.268 122.474 122.820 -0.130 0.000 1.896 56 A HA -0.493 nan 4.320 nan 0.000 0.220 56 A C 2.390 179.960 177.584 -0.024 0.000 1.206 56 A CA 3.660 55.678 52.037 -0.032 0.000 0.647 56 A CB -1.023 18.006 19.000 0.048 0.000 0.828 56 A HN 0.462 8.544 8.150 -0.113 0.000 0.455 57 S N -1.362 114.316 115.700 -0.036 0.000 2.348 57 S HA -0.399 nan 4.470 nan 0.000 0.221 57 S C 2.427 176.995 174.600 -0.053 0.000 1.033 57 S CA 4.087 62.268 58.200 -0.031 0.000 1.010 57 S CB -0.597 62.581 63.200 -0.037 0.000 0.891 57 S HN -0.408 7.874 8.310 -0.046 0.000 0.442 58 N N 2.093 120.744 118.700 -0.080 0.000 2.166 58 N HA -0.266 nan 4.740 nan 0.000 0.186 58 N C 2.514 177.940 175.510 -0.140 0.000 1.019 58 N CA 3.405 56.394 53.050 -0.101 0.000 0.856 58 N CB 0.153 38.581 38.487 -0.098 0.000 0.993 58 N HN -0.363 7.965 8.380 -0.086 0.000 0.426 59 L N -0.492 120.656 121.223 -0.125 0.000 2.056 59 L HA -0.367 nan 4.340 nan 0.000 0.207 59 L C 1.920 178.756 176.870 -0.057 0.000 1.078 59 L CA 3.541 58.312 54.840 -0.114 0.000 0.749 59 L CB -0.306 41.752 42.059 -0.001 0.000 0.901 59 L HN 0.437 8.585 8.230 -0.113 0.014 0.433 60 E N -0.779 119.432 120.200 0.018 0.000 2.204 60 E HA -0.352 nan 4.350 nan 0.000 0.194 60 E C 2.976 179.582 176.600 0.010 0.000 0.989 60 E CA 3.061 59.501 56.400 0.067 0.000 0.824 60 E CB -0.341 29.397 29.700 0.063 0.000 0.756 60 E HN 0.248 8.532 8.360 0.004 0.079 0.477 61 S N 0.381 116.048 115.700 -0.054 0.000 2.368 61 S HA -0.209 nan 4.470 nan 0.000 0.224 61 S C 1.055 175.589 174.600 -0.110 0.000 1.029 61 S CA 2.604 60.766 58.200 -0.065 0.000 0.988 61 S CB 0.032 63.188 63.200 -0.073 0.000 0.838 61 S HN -0.042 8.109 8.310 -0.070 0.117 0.462 62 A N -0.362 122.312 122.820 -0.243 0.000 2.014 62 A HA -0.008 nan 4.320 nan 0.000 0.218 62 A C 1.157 178.524 177.584 -0.362 0.000 1.163 62 A CA 2.291 54.085 52.037 -0.404 0.000 0.652 62 A CB 0.440 19.017 19.000 -0.706 0.000 0.808 62 A HN -0.532 7.459 8.150 -0.265 0.000 0.449 63 F N -5.996 113.956 119.950 0.003 0.000 2.706 63 F HA 0.101 nan 4.527 nan 0.000 0.308 63 F C -0.391 175.417 175.800 0.014 0.000 1.095 63 F CA -1.821 56.183 58.000 0.007 0.000 1.244 63 F CB 1.334 40.342 39.000 0.013 0.000 1.063 63 F HN -0.417 7.698 8.300 -0.153 0.094 0.582 64 G N -0.234 108.663 108.800 0.161 0.000 2.731 64 G HA2 -0.385 nan 3.960 nan 0.000 0.686 64 G HA3 -0.385 nan 3.960 nan 0.000 0.686 64 G C -0.173 174.809 174.900 0.137 0.000 1.395 64 G CA -0.387 44.781 45.100 0.114 0.000 0.870 64 G HN -0.543 7.720 8.290 0.098 0.086 0.591 65 K N 1.140 121.604 120.400 0.107 0.000 2.032 65 K HA -0.407 nan 4.320 nan 0.000 0.209 65 K C 1.446 178.133 176.600 0.146 0.000 1.048 65 K CA 3.508 59.868 56.287 0.122 0.000 0.927 65 K CB -0.366 32.190 32.500 0.093 0.000 0.712 65 K HN 0.338 8.638 8.250 0.083 0.000 0.441 66 D N -4.323 116.147 120.400 0.118 0.000 2.228 66 D HA -0.242 nan 4.640 nan 0.000 0.203 66 D C 0.979 177.327 176.300 0.080 0.000 0.988 66 D CA 2.105 56.170 54.000 0.108 0.000 0.864 66 D CB -1.057 39.788 40.800 0.075 0.000 0.928 66 D HN 0.170 8.600 8.370 0.099 0.000 0.469 67 G N -2.598 106.252 108.800 0.083 0.000 3.042 67 G HA2 0.011 nan 3.960 nan 0.000 0.212 67 G HA3 0.011 nan 3.960 nan 0.000 0.212 67 G C -2.063 172.795 174.900 -0.070 0.000 1.166 67 G CA -0.276 44.824 45.100 -0.001 0.000 0.767 67 G HN -0.525 7.675 8.290 0.125 0.165 0.546 68 V N -1.375 118.583 119.914 0.075 0.000 2.891 68 V HA 0.559 nan 4.120 nan 0.000 0.304 68 V C -2.216 174.077 176.094 0.331 0.000 1.171 68 V CA -1.253 61.112 62.300 0.108 0.000 0.943 68 V CB 3.004 34.964 31.823 0.229 0.000 1.037 68 V HN -0.579 7.706 8.190 0.158 0.000 0.427 69 W N 7.291 128.643 121.300 0.086 0.000 2.314 69 W HA 0.401 nan 4.660 nan 0.000 0.310 69 W C -1.016 175.592 176.519 0.149 0.000 1.075 69 W CA -3.726 53.675 57.345 0.094 0.000 1.253 69 W CB 1.259 30.755 29.460 0.060 0.000 1.238 69 W HN 0.622 8.843 8.180 0.247 0.108 0.440 70 I N 5.382 126.155 120.570 0.337 0.000 2.297 70 I HA 0.366 nan 4.170 nan 0.000 0.291 70 I C -1.769 174.445 176.117 0.162 0.000 1.033 70 I CA -2.358 59.120 61.300 0.298 0.000 1.253 70 I CB -0.784 37.365 38.000 0.249 0.000 1.396 70 I HN 0.687 9.372 8.210 0.289 -0.302 0.476 71 Q N 8.442 128.314 119.800 0.120 0.000 2.304 71 Q HA 0.591 nan 4.340 nan 0.000 0.270 71 Q C -1.668 174.329 176.000 -0.005 0.000 1.035 71 Q CA -1.902 53.915 55.803 0.024 0.000 0.781 71 Q CB 3.966 32.696 28.738 -0.013 0.000 1.261 71 Q HN 0.750 9.100 8.270 0.133 0.000 0.444 72 G N 3.013 111.829 108.800 0.026 0.000 2.437 72 G HA2 0.569 nan 3.960 nan 0.000 0.319 72 G HA3 0.569 nan 3.960 nan 0.000 0.319 72 G C -1.876 173.016 174.900 -0.013 0.000 1.158 72 G CA -1.714 43.415 45.100 0.047 0.000 0.899 72 G HN 0.123 8.430 8.290 0.027 0.000 0.502 73 V N 2.159 122.054 119.914 -0.031 0.000 2.427 73 V HA 0.039 nan 4.120 nan 0.000 0.268 73 V C -0.562 175.592 176.094 0.100 0.000 1.046 73 V CA 1.005 63.284 62.300 -0.034 0.000 0.970 73 V CB -1.008 30.725 31.823 -0.151 0.000 1.001 73 V HN -0.213 7.956 8.190 -0.035 0.000 0.476 74 G N 2.869 111.702 108.800 0.055 0.000 3.341 74 G HA2 0.333 nan 3.960 nan 0.000 0.177 74 G HA3 0.333 nan 3.960 nan 0.000 0.177 74 G C -0.766 174.167 174.900 0.055 0.000 1.236 74 G CA -1.452 43.682 45.100 0.057 0.000 0.888 74 G HN -0.460 7.835 8.290 0.009 0.000 0.644 75 G N 1.095 109.906 108.800 0.019 0.000 2.672 75 G HA2 -0.500 nan 3.960 nan 0.000 0.324 75 G HA3 -0.500 nan 3.960 nan 0.000 0.324 75 G C 0.320 175.236 174.900 0.028 0.000 1.286 75 G CA 1.430 46.538 45.100 0.014 0.000 1.004 75 G HN -0.009 8.285 8.290 0.007 0.000 0.548 76 A N 2.571 125.413 122.820 0.038 0.000 2.186 76 A HA -0.183 nan 4.320 nan 0.000 0.219 76 A C 0.386 178.031 177.584 0.103 0.000 1.159 76 A CA 1.177 53.243 52.037 0.048 0.000 0.680 76 A CB 0.256 19.277 19.000 0.037 0.000 0.787 76 A HN -0.234 8.261 8.150 0.028 -0.327 0.467 77 Y N -0.040 120.236 120.300 -0.040 0.000 2.486 77 Y HA -0.069 nan 4.550 nan 0.000 0.348 77 Y C -0.546 175.334 175.900 -0.034 0.000 1.000 77 Y CA -1.265 56.809 58.100 -0.043 0.000 1.253 77 Y CB -0.044 38.380 38.460 -0.060 0.000 1.140 77 Y HN -0.368 7.961 8.280 0.179 0.058 0.526 78 R N 8.721 129.041 120.500 -0.301 0.000 2.265 78 R HA -0.063 nan 4.340 nan 0.000 0.194 78 R C -0.785 175.228 176.300 -0.478 0.000 0.931 78 R CA -1.374 54.532 56.100 -0.324 0.000 1.032 78 R CB 0.269 30.485 30.300 -0.140 0.000 0.980 78 R HN 0.354 8.573 8.270 -0.084 0.000 0.497 79 A N -2.379 119.962 122.820 -0.798 0.000 2.887 79 A HA -0.281 nan 4.320 nan 0.000 0.257 79 A C -0.297 177.170 177.584 -0.196 0.000 1.372 79 A CA 0.849 52.570 52.037 -0.528 0.000 0.879 79 A CB -2.004 16.729 19.000 -0.445 0.000 1.082 79 A HN 0.194 7.675 8.150 -1.114 0.000 0.703 80 T N 0.745 115.215 114.554 -0.139 0.000 2.817 80 T HA -0.056 nan 4.350 nan 0.000 0.295 80 T C 1.283 175.967 174.700 -0.027 0.000 0.958 80 T CA 0.453 62.514 62.100 -0.066 0.000 1.157 80 T CB 0.181 69.021 68.868 -0.048 0.000 0.898 80 T HN 0.004 8.099 8.240 -0.167 0.045 0.536 81 L N 7.242 128.451 121.223 -0.023 0.000 1.997 81 L HA -0.335 nan 4.340 nan 0.000 0.216 81 L C 2.173 179.041 176.870 -0.003 0.000 1.074 81 L CA 3.785 58.619 54.840 -0.010 0.000 0.763 81 L CB -0.540 41.513 42.059 -0.009 0.000 0.890 81 L HN 0.475 8.687 8.230 -0.031 0.000 0.434 82 G N -3.330 105.467 108.800 -0.005 0.000 2.505 82 G HA2 -0.381 nan 3.960 nan 0.000 0.220 82 G HA3 -0.381 nan 3.960 nan 0.000 0.220 82 G C 1.434 176.337 174.900 0.005 0.000 1.145 82 G CA 2.284 47.383 45.100 -0.001 0.000 0.761 82 G HN 0.419 8.704 8.290 -0.008 0.000 0.571 83 D N 1.760 122.167 120.400 0.011 0.000 2.311 83 D HA -0.203 nan 4.640 nan 0.000 0.212 83 D C 2.440 178.757 176.300 0.028 0.000 0.972 83 D CA 2.688 56.702 54.000 0.025 0.000 0.887 83 D CB -0.671 40.155 40.800 0.044 0.000 0.915 83 D HN -0.461 7.899 8.370 0.007 0.014 0.497 84 N N -0.554 118.160 118.700 0.022 0.000 2.443 84 N HA -0.235 nan 4.740 nan 0.000 0.184 84 N C 0.189 175.704 175.510 0.008 0.000 1.037 84 N CA 2.451 55.512 53.050 0.019 0.000 0.896 84 N CB 0.087 38.578 38.487 0.007 0.000 0.959 84 N HN -0.069 8.135 8.380 0.017 0.186 0.442 85 A N -3.053 119.770 122.820 0.005 0.000 2.390 85 A HA 0.182 nan 4.320 nan 0.000 0.232 85 A C -0.204 177.380 177.584 0.001 0.000 1.233 85 A CA -0.642 51.395 52.037 -0.001 0.000 0.907 85 A CB 0.822 19.820 19.000 -0.003 0.000 0.967 85 A HN -0.278 7.691 8.150 0.007 0.185 0.512 86 L N 0.100 121.327 121.223 0.006 0.000 2.439 86 L HA 0.121 nan 4.340 nan 0.000 0.269 86 L C -0.975 175.897 176.870 0.003 0.000 1.179 86 L CA -1.599 53.244 54.840 0.006 0.000 0.828 86 L CB -0.283 41.783 42.059 0.011 0.000 1.106 86 L HN -0.537 7.520 8.230 0.011 0.180 0.467 87 P HA -0.294 nan 4.420 nan 0.000 0.223 87 P C -0.899 176.400 177.300 -0.002 0.000 1.153 87 P CA 2.417 65.517 63.100 -0.001 0.000 0.853 87 P CB -0.108 31.592 31.700 -0.000 0.000 0.777 88 R N -6.707 113.794 120.500 0.001 0.000 2.647 88 R HA 0.248 nan 4.340 nan 0.000 0.295 88 R C 0.715 177.020 176.300 0.008 0.000 1.267 88 R CA -1.065 55.037 56.100 0.003 0.000 1.386 88 R CB -0.261 30.041 30.300 0.004 0.000 1.309 88 R HN -0.396 7.812 8.270 0.004 0.064 0.692 89 G N 1.183 109.987 108.800 0.008 0.000 2.454 89 G HA2 -0.407 nan 3.960 nan 0.000 0.225 89 G HA3 -0.407 nan 3.960 nan 0.000 0.225 89 G C -1.409 173.505 174.900 0.023 0.000 1.138 89 G CA 0.832 45.943 45.100 0.018 0.000 0.667 89 G HN 0.263 8.555 8.290 0.003 0.000 0.512 90 T N -0.653 113.912 114.554 0.018 0.000 2.611 90 T HA 0.230 nan 4.350 nan 0.000 0.269 90 T C -2.347 172.370 174.700 0.028 0.000 1.032 90 T CA -1.046 61.075 62.100 0.035 0.000 1.178 90 T CB 1.008 69.897 68.868 0.035 0.000 1.651 90 T HN -0.508 7.648 8.240 0.010 0.090 0.456 91 S N -0.740 114.983 115.700 0.039 0.000 2.664 91 S HA 0.496 nan 4.470 nan 0.000 0.304 91 S C 1.564 176.173 174.600 0.015 0.000 1.099 91 S CA -1.032 57.185 58.200 0.028 0.000 1.003 91 S CB 3.113 66.336 63.200 0.039 0.000 1.092 91 S HN 0.043 8.387 8.310 0.058 0.000 0.525 92 S N 3.107 118.813 115.700 0.011 0.000 2.370 92 S HA -0.305 nan 4.470 nan 0.000 0.226 92 S C 1.627 176.230 174.600 0.005 0.000 1.033 92 S CA 3.793 61.996 58.200 0.005 0.000 1.011 92 S CB -0.393 62.810 63.200 0.005 0.000 0.852 92 S HN 0.726 9.043 8.310 0.012 0.000 0.457 93 A N -0.251 122.578 122.820 0.015 0.000 2.076 93 A HA -0.165 nan 4.320 nan 0.000 0.220 93 A C 1.538 179.135 177.584 0.022 0.000 1.160 93 A CA 2.497 54.546 52.037 0.019 0.000 0.653 93 A CB -0.991 18.025 19.000 0.026 0.000 0.801 93 A HN 0.342 8.502 8.150 0.018 0.000 0.455 94 A N -0.590 122.243 122.820 0.023 0.000 1.844 94 A HA -0.181 nan 4.320 nan 0.000 0.212 94 A C 1.681 179.213 177.584 -0.086 0.000 1.221 94 A CA 2.420 54.449 52.037 -0.013 0.000 0.607 94 A CB -0.404 18.585 19.000 -0.018 0.000 0.878 94 A HN -0.596 7.405 8.150 0.026 0.165 0.451 95 I N -1.281 119.247 120.570 -0.070 0.000 2.185 95 I HA -0.660 nan 4.170 nan 0.000 0.246 95 I C 2.217 178.310 176.117 -0.039 0.000 1.088 95 I CA 4.053 65.317 61.300 -0.060 0.000 1.347 95 I CB -0.627 37.354 38.000 -0.031 0.000 1.041 95 I HN -0.453 7.729 8.210 -0.047 0.000 0.415 96 R N -2.064 118.421 120.500 -0.025 0.000 2.070 96 R HA -0.378 nan 4.340 nan 0.000 0.233 96 R C 2.471 178.757 176.300 -0.023 0.000 1.137 96 R CA 3.413 59.506 56.100 -0.013 0.000 0.945 96 R CB -0.898 29.399 30.300 -0.005 0.000 0.845 96 R HN 0.094 8.338 8.270 -0.021 0.013 0.430 97 E N -0.215 119.964 120.200 -0.036 0.000 2.051 97 E HA -0.223 nan 4.350 nan 0.000 0.192 97 E C 2.224 178.762 176.600 -0.104 0.000 0.991 97 E CA 2.753 59.123 56.400 -0.050 0.000 0.799 97 E CB -0.680 29.001 29.700 -0.031 0.000 0.748 97 E HN -0.648 7.694 8.360 -0.031 0.000 0.449 98 M N 0.421 119.931 119.600 -0.151 0.000 2.067 98 M HA -0.394 nan 4.480 nan 0.000 0.260 98 M C 2.082 178.266 176.300 -0.194 0.000 1.069 98 M CA 4.006 59.146 55.300 -0.267 0.000 1.117 98 M CB 0.058 32.487 32.600 -0.285 0.000 1.334 98 M HN -0.325 7.884 8.290 -0.135 0.000 0.407 99 L N -2.961 118.263 121.223 0.002 0.000 2.043 99 L HA -0.454 nan 4.340 nan 0.000 0.212 99 L C 2.187 179.116 176.870 0.100 0.000 1.075 99 L CA 2.882 57.808 54.840 0.144 0.000 0.752 99 L CB -0.575 41.532 42.059 0.081 0.000 0.891 99 L HN 0.442 8.661 8.230 -0.019 0.000 0.432 100 G N -2.236 106.575 108.800 0.018 0.000 2.484 100 G HA2 -0.253 nan 3.960 nan 0.000 0.218 100 G HA3 -0.253 nan 3.960 nan 0.000 0.218 100 G C 1.245 176.143 174.900 -0.002 0.000 1.130 100 G CA 1.852 46.960 45.100 0.014 0.000 0.784 100 G HN 0.135 8.333 8.290 -0.009 0.086 0.543 101 L N 1.135 122.311 121.223 -0.078 0.000 2.313 101 L HA -0.034 nan 4.340 nan 0.000 0.214 101 L C 1.803 178.629 176.870 -0.073 0.000 1.119 101 L CA 1.548 56.313 54.840 -0.125 0.000 0.809 101 L CB -0.484 41.421 42.059 -0.257 0.000 0.933 101 L HN -0.274 7.736 8.230 -0.121 0.148 0.449 102 F N 0.133 120.068 119.950 -0.025 0.000 2.128 102 F HA -0.326 nan 4.527 nan 0.000 0.295 102 F C 1.922 177.720 175.800 -0.003 0.000 1.100 102 F CA 3.515 61.502 58.000 -0.022 0.000 1.260 102 F CB -0.564 38.410 39.000 -0.043 0.000 1.009 102 F HN -0.285 7.890 8.300 0.006 0.129 0.476 103 Q N -1.791 118.129 119.800 0.199 0.000 2.002 103 Q HA -0.504 nan 4.340 nan 0.000 0.204 103 Q C 2.327 178.384 176.000 0.094 0.000 0.988 103 Q CA 3.339 59.208 55.803 0.110 0.000 0.843 103 Q CB -0.987 27.795 28.738 0.074 0.000 0.908 103 Q HN 0.148 8.542 8.270 0.208 0.000 0.420 104 Q N 0.009 119.857 119.800 0.080 0.000 2.112 104 Q HA -0.391 nan 4.340 nan 0.000 0.206 104 Q C 2.235 178.301 176.000 0.111 0.000 0.987 104 Q CA 3.030 58.878 55.803 0.075 0.000 0.858 104 Q CB -0.268 28.498 28.738 0.048 0.000 0.905 104 Q HN -0.108 8.204 8.270 0.070 0.000 0.420 105 A N -1.301 121.599 122.820 0.133 0.000 1.898 105 A HA -0.317 nan 4.320 nan 0.000 0.216 105 A C 1.926 179.587 177.584 0.128 0.000 1.181 105 A CA 3.087 55.227 52.037 0.172 0.000 0.620 105 A CB -1.058 18.055 19.000 0.188 0.000 0.819 105 A HN -0.303 7.826 8.150 0.126 0.096 0.442 106 N N -2.238 116.528 118.700 0.111 0.000 2.120 106 N HA -0.243 nan 4.740 nan 0.000 0.188 106 N C 2.810 178.351 175.510 0.051 0.000 1.024 106 N CA 3.365 56.457 53.050 0.069 0.000 0.852 106 N CB 0.297 38.821 38.487 0.061 0.000 1.003 106 N HN 0.083 8.467 8.380 0.133 0.076 0.424 107 T N -1.819 112.771 114.554 0.060 0.000 2.812 107 T HA -0.129 nan 4.350 nan 0.000 0.264 107 T C 1.264 175.998 174.700 0.057 0.000 1.042 107 T CA 2.690 64.820 62.100 0.050 0.000 1.140 107 T CB -0.135 68.762 68.868 0.049 0.000 0.870 107 T HN 0.250 8.429 8.240 0.072 0.105 0.445 108 K N 1.000 121.452 120.400 0.088 0.000 2.057 108 K HA -0.108 nan 4.320 nan 0.000 0.206 108 K C -0.025 176.624 176.600 0.082 0.000 1.050 108 K CA 2.001 58.360 56.287 0.119 0.000 0.935 108 K CB 1.164 33.788 32.500 0.207 0.000 0.715 108 K HN -0.150 8.052 8.250 0.100 0.108 0.439 109 c N -1.073 117.552 118.600 0.041 0.000 3.445 109 c HA 0.537 nan 4.570 nan 0.000 0.213 109 c C -1.310 172.752 174.090 -0.048 0.000 1.319 109 c CA -3.113 53.183 56.329 -0.055 0.000 1.402 109 c CB -1.279 41.107 42.510 -0.206 0.000 1.819 109 c HN -0.102 8.169 8.230 0.069 0.000 0.491 110 P HA -0.233 nan 4.420 nan 0.000 0.216 110 P C -0.371 176.908 177.300 -0.035 0.000 1.157 110 P CA 2.584 65.673 63.100 -0.020 0.000 0.880 110 P CB -0.010 31.682 31.700 -0.014 0.000 0.791 111 D N -2.278 118.090 120.400 -0.053 0.000 2.323 111 D HA 0.018 nan 4.640 nan 0.000 0.239 111 D C -1.434 174.815 176.300 -0.085 0.000 1.129 111 D CA -0.272 53.692 54.000 -0.061 0.000 0.865 111 D CB -0.907 39.856 40.800 -0.061 0.000 0.913 111 D HN 0.143 8.478 8.370 -0.058 0.000 0.517 112 A N -1.006 121.757 122.820 -0.094 0.000 2.317 112 A HA 0.692 nan 4.320 nan 0.000 0.327 112 A C -0.942 176.596 177.584 -0.075 0.000 1.178 112 A CA -1.049 50.915 52.037 -0.122 0.000 0.817 112 A CB 1.850 20.739 19.000 -0.184 0.000 1.189 112 A HN -0.653 7.348 8.150 -0.075 0.104 0.489 113 T N 4.345 118.848 114.554 -0.084 0.000 2.907 113 T HA 0.403 nan 4.350 nan 0.000 0.298 113 T C -0.872 173.833 174.700 0.008 0.000 1.017 113 T CA 1.305 63.382 62.100 -0.038 0.000 1.118 113 T CB 0.343 69.179 68.868 -0.053 0.000 0.948 113 T HN 0.429 8.594 8.240 -0.126 0.000 0.531 114 L N 3.765 125.026 121.223 0.062 0.000 2.346 114 L HA 1.008 nan 4.340 nan 0.000 0.274 114 L C -1.580 175.405 176.870 0.191 0.000 1.007 114 L CA -1.254 53.665 54.840 0.133 0.000 0.818 114 L CB 2.325 44.471 42.059 0.145 0.000 1.284 114 L HN 0.077 8.339 8.230 0.054 0.000 0.424 115 I N -3.904 116.838 120.570 0.287 0.000 2.647 115 I HA 0.877 nan 4.170 nan 0.000 0.295 115 I C -2.119 174.225 176.117 0.379 0.000 1.078 115 I CA -1.847 59.692 61.300 0.399 0.000 1.048 115 I CB 3.074 41.389 38.000 0.525 0.000 1.239 115 I HN 0.861 9.147 8.210 0.297 0.102 0.421 116 A N 3.037 126.040 122.820 0.305 0.000 2.393 116 A HA 0.826 nan 4.320 nan 0.000 0.306 116 A C -1.929 175.764 177.584 0.182 0.000 1.050 116 A CA -1.532 50.550 52.037 0.076 0.000 0.724 116 A CB 3.123 22.236 19.000 0.188 0.000 1.248 116 A HN 0.084 8.433 8.150 0.332 0.000 0.424 117 G N -0.577 108.275 108.800 0.086 0.000 2.619 117 G HA2 0.749 nan 3.960 nan 0.000 0.296 117 G HA3 0.749 nan 3.960 nan 0.000 0.296 117 G C -2.473 172.443 174.900 0.027 0.000 1.334 117 G CA -1.177 44.117 45.100 0.322 0.000 0.934 117 G HN -0.002 8.128 8.290 -0.266 0.000 0.476 118 G N -1.755 107.029 108.800 -0.027 0.000 2.759 118 G HA2 0.641 nan 3.960 nan 0.000 0.297 118 G HA3 0.641 nan 3.960 nan 0.000 0.297 118 G C -3.459 171.540 174.900 0.165 0.000 1.434 118 G CA 0.077 45.051 45.100 -0.209 0.000 0.980 118 G HN 0.229 8.486 8.290 -0.055 0.000 0.531 119 Y N 4.169 124.557 120.300 0.148 0.000 2.393 119 Y HA 0.719 nan 4.550 nan 0.000 0.341 119 Y C -1.234 174.757 175.900 0.152 0.000 0.988 119 Y CA -3.515 54.757 58.100 0.287 0.000 1.078 119 Y CB 2.715 41.426 38.460 0.418 0.000 1.203 119 Y HN 0.070 8.395 8.280 0.074 0.000 0.453 120 S N 6.693 122.486 115.700 0.154 0.000 3.762 120 S HA -0.617 nan 4.470 nan 0.000 0.627 120 S C 0.894 175.539 174.600 0.075 0.000 2.389 120 S CA 2.495 60.729 58.200 0.056 0.000 3.978 120 S CB -0.510 62.526 63.200 -0.272 0.000 0.234 120 S HN 0.834 9.446 8.310 0.504 0.000 0.960 121 Q N 3.222 123.045 119.800 0.038 0.000 2.248 121 Q HA -0.360 nan 4.340 nan 0.000 0.208 121 Q C 2.191 178.198 176.000 0.011 0.000 0.984 121 Q CA 2.755 58.594 55.803 0.061 0.000 0.875 121 Q CB -0.024 28.775 28.738 0.101 0.000 0.910 121 Q HN 0.537 8.818 8.270 0.018 0.000 0.433 122 G N -2.481 106.310 108.800 -0.015 0.000 2.422 122 G HA2 -0.303 nan 3.960 nan 0.000 0.218 122 G HA3 -0.303 nan 3.960 nan 0.000 0.218 122 G C 0.317 175.108 174.900 -0.182 0.000 1.146 122 G CA 1.764 46.769 45.100 -0.157 0.000 0.769 122 G HN 0.095 8.357 8.290 -0.011 0.020 0.547 123 A N 1.207 123.990 122.820 -0.061 0.000 2.021 123 A HA 0.017 nan 4.320 nan 0.000 0.216 123 A C 1.789 179.384 177.584 0.019 0.000 1.163 123 A CA 2.127 54.123 52.037 -0.068 0.000 0.676 123 A CB -0.717 18.272 19.000 -0.018 0.000 0.818 123 A HN -0.027 7.907 8.150 0.008 0.221 0.453 124 A N -0.322 122.558 122.820 0.099 0.000 1.902 124 A HA -0.229 nan 4.320 nan 0.000 0.217 124 A C 1.784 179.389 177.584 0.034 0.000 1.181 124 A CA 2.832 54.951 52.037 0.136 0.000 0.623 124 A CB -0.665 18.383 19.000 0.080 0.000 0.818 124 A HN -0.335 7.758 8.150 0.078 0.104 0.443 125 L N -0.898 120.282 121.223 -0.071 0.000 1.994 125 L HA -0.324 nan 4.340 nan 0.000 0.208 125 L C 1.525 178.310 176.870 -0.141 0.000 1.071 125 L CA 2.753 57.498 54.840 -0.158 0.000 0.745 125 L CB -0.635 41.209 42.059 -0.359 0.000 0.892 125 L HN -0.008 8.168 8.230 -0.082 0.004 0.431 126 A N -2.515 120.206 122.820 -0.166 0.000 2.024 126 A HA -0.355 nan 4.320 nan 0.000 0.220 126 A C 1.867 179.390 177.584 -0.100 0.000 1.164 126 A CA 3.011 54.966 52.037 -0.137 0.000 0.643 126 A CB -1.154 17.737 19.000 -0.182 0.000 0.806 126 A HN 0.253 8.179 8.150 -0.192 0.109 0.451 127 A N -2.510 120.262 122.820 -0.080 0.000 1.898 127 A HA -0.172 nan 4.320 nan 0.000 0.214 127 A C 1.674 179.248 177.584 -0.017 0.000 1.183 127 A CA 2.457 54.466 52.037 -0.046 0.000 0.622 127 A CB -0.542 18.499 19.000 0.068 0.000 0.824 127 A HN -0.476 7.614 8.150 -0.061 0.024 0.444 128 A N -1.183 121.634 122.820 -0.005 0.000 1.883 128 A HA -0.367 nan 4.320 nan 0.000 0.217 128 A C 2.253 179.830 177.584 -0.012 0.000 1.186 128 A CA 3.114 55.148 52.037 -0.006 0.000 0.624 128 A CB -0.740 18.252 19.000 -0.014 0.000 0.822 128 A HN -0.368 7.782 8.150 -0.001 0.000 0.444 129 S N -1.108 114.587 115.700 -0.008 0.000 2.355 129 S HA -0.261 nan 4.470 nan 0.000 0.222 129 S C 2.399 177.006 174.600 0.011 0.000 1.031 129 S CA 4.164 62.387 58.200 0.040 0.000 0.993 129 S CB -0.061 63.204 63.200 0.108 0.000 0.859 129 S HN -0.053 8.242 8.310 -0.026 0.000 0.453 130 I N 1.756 122.298 120.570 -0.047 0.000 2.454 130 I HA -0.464 nan 4.170 nan 0.000 0.254 130 I C 0.967 177.007 176.117 -0.128 0.000 1.156 130 I CA 3.285 64.463 61.300 -0.204 0.000 1.433 130 I CB -0.033 37.758 38.000 -0.348 0.000 1.082 130 I HN -0.619 7.577 8.210 -0.022 0.000 0.432 131 E N -0.664 119.498 120.200 -0.062 0.000 2.274 131 E HA -0.288 nan 4.350 nan 0.000 0.194 131 E C 0.582 177.171 176.600 -0.018 0.000 0.996 131 E CA 2.743 59.130 56.400 -0.022 0.000 0.840 131 E CB -0.073 29.630 29.700 0.005 0.000 0.772 131 E HN 0.337 8.456 8.360 -0.051 0.209 0.491 132 D N -2.774 117.612 120.400 -0.023 0.000 2.623 132 D HA 0.098 nan 4.640 nan 0.000 0.252 132 D C -0.330 175.957 176.300 -0.023 0.000 1.294 132 D CA -1.442 52.548 54.000 -0.016 0.000 0.824 132 D CB -0.777 40.020 40.800 -0.005 0.000 1.070 132 D HN -0.592 7.735 8.370 -0.027 0.026 0.487 133 L N -0.195 120.997 121.223 -0.052 0.000 2.466 133 L HA 0.035 nan 4.340 nan 0.000 0.257 133 L C -0.337 176.501 176.870 -0.054 0.000 1.189 133 L CA -0.510 54.286 54.840 -0.072 0.000 0.813 133 L CB 1.326 43.276 42.059 -0.182 0.000 1.118 133 L HN -0.745 7.284 8.230 -0.067 0.161 0.471 134 D N 0.429 120.800 120.400 -0.048 0.000 2.371 134 D HA 0.048 nan 4.640 nan 0.000 0.256 134 D C 1.056 177.328 176.300 -0.046 0.000 1.193 134 D CA 0.027 54.007 54.000 -0.033 0.000 0.881 134 D CB 0.614 41.401 40.800 -0.022 0.000 1.143 134 D HN 0.005 8.346 8.370 -0.047 0.000 0.473 135 S N 7.052 122.734 115.700 -0.030 0.000 2.372 135 S HA -0.475 nan 4.470 nan 0.000 0.227 135 S C 1.560 176.144 174.600 -0.025 0.000 1.044 135 S CA 3.110 61.295 58.200 -0.023 0.000 1.050 135 S CB -0.222 62.972 63.200 -0.011 0.000 0.901 135 S HN 0.451 8.748 8.310 -0.022 0.000 0.447 136 A N 0.835 123.641 122.820 -0.023 0.000 1.948 136 A HA -0.235 nan 4.320 nan 0.000 0.220 136 A C 1.570 179.137 177.584 -0.029 0.000 1.177 136 A CA 2.599 54.624 52.037 -0.020 0.000 0.636 136 A CB -0.644 18.347 19.000 -0.015 0.000 0.815 136 A HN -0.434 7.832 8.150 -0.020 -0.129 0.449 137 I N -3.344 117.198 120.570 -0.047 0.000 2.406 137 I HA -0.321 nan 4.170 nan 0.000 0.249 137 I C 2.191 178.238 176.117 -0.117 0.000 1.122 137 I CA 2.541 63.800 61.300 -0.068 0.000 1.431 137 I CB -0.015 37.940 38.000 -0.074 0.000 1.087 137 I HN -0.674 7.391 8.210 -0.047 0.116 0.424 138 R N 0.636 121.059 120.500 -0.129 0.000 2.152 138 R HA -0.375 nan 4.340 nan 0.000 0.232 138 R C 2.310 178.609 176.300 -0.002 0.000 1.117 138 R CA 3.762 59.783 56.100 -0.131 0.000 0.981 138 R CB -0.409 29.840 30.300 -0.085 0.000 0.870 138 R HN 0.289 8.424 8.270 -0.104 0.073 0.451 139 D N -0.842 119.555 120.400 -0.004 0.000 2.218 139 D HA -0.196 nan 4.640 nan 0.000 0.204 139 D C 0.807 177.120 176.300 0.021 0.000 0.976 139 D CA 3.368 57.377 54.000 0.015 0.000 0.853 139 D CB -0.125 40.672 40.800 -0.004 0.000 0.939 139 D HN 0.372 8.496 8.370 -0.025 0.231 0.481 140 K N -2.817 117.585 120.400 0.004 0.000 2.500 140 K HA 0.169 nan 4.320 nan 0.000 0.206 140 K C -0.992 175.629 176.600 0.034 0.000 1.034 140 K CA -0.726 55.568 56.287 0.012 0.000 1.179 140 K CB -0.592 31.907 32.500 -0.002 0.000 0.884 140 K HN -0.278 7.800 8.250 -0.021 0.160 0.493 141 I N 0.040 120.651 120.570 0.069 0.000 2.306 141 I HA 0.234 nan 4.170 nan 0.000 0.288 141 I C -0.214 176.043 176.117 0.233 0.000 1.036 141 I CA -0.987 60.381 61.300 0.114 0.000 1.221 141 I CB -0.485 37.509 38.000 -0.010 0.000 1.385 141 I HN -0.499 7.706 8.210 0.091 0.060 0.472 142 A N 7.918 130.836 122.820 0.164 0.000 2.066 142 A HA -0.007 nan 4.320 nan 0.000 0.218 142 A C -0.885 176.795 177.584 0.160 0.000 1.157 142 A CA 1.682 53.789 52.037 0.117 0.000 0.670 142 A CB 0.399 19.431 19.000 0.053 0.000 0.804 142 A HN 0.621 8.855 8.150 0.139 0.000 0.453 143 G N -6.663 102.312 108.800 0.292 0.000 2.733 143 G HA2 0.182 nan 3.960 nan 0.000 0.297 143 G HA3 0.182 nan 3.960 nan 0.000 0.297 143 G C -2.777 172.405 174.900 0.471 0.000 1.452 143 G CA 0.090 45.442 45.100 0.420 0.000 0.940 143 G HN -0.864 7.575 8.290 0.299 0.031 0.547 144 T N 3.701 118.551 114.554 0.492 0.000 3.066 144 T HA 0.542 nan 4.350 nan 0.000 0.318 144 T C -0.818 173.908 174.700 0.045 0.000 0.979 144 T CA -0.068 62.176 62.100 0.240 0.000 1.025 144 T CB 1.405 70.303 68.868 0.050 0.000 1.002 144 T HN 0.359 8.962 8.240 0.606 0.000 0.453 145 V N 3.233 123.148 119.914 0.001 0.000 2.432 145 V HA 0.842 nan 4.120 nan 0.000 0.275 145 V C -1.771 174.070 176.094 -0.422 0.000 1.043 145 V CA -2.153 59.998 62.300 -0.247 0.000 0.925 145 V CB -0.027 31.718 31.823 -0.130 0.000 0.985 145 V HN 0.274 8.560 8.190 0.160 0.000 0.466 146 L N 5.214 126.147 121.223 -0.483 0.000 2.334 146 L HA 0.861 nan 4.340 nan 0.000 0.273 146 L C -1.138 175.475 176.870 -0.429 0.000 1.013 146 L CA -1.394 53.171 54.840 -0.458 0.000 0.816 146 L CB 2.869 44.615 42.059 -0.522 0.000 1.278 146 L HN 0.317 8.167 8.230 -0.452 0.109 0.431 147 F N -0.672 119.297 119.950 0.032 0.000 2.493 147 F HA 0.384 nan 4.527 nan 0.000 0.329 147 F C 0.240 175.941 175.800 -0.164 0.000 1.126 147 F CA -1.945 55.943 58.000 -0.187 0.000 0.937 147 F CB 1.237 40.003 39.000 -0.390 0.000 1.146 147 F HN 0.836 9.135 8.300 -0.003 0.000 0.442 148 G N 3.921 112.671 108.800 -0.083 0.000 2.366 148 G HA2 -0.543 nan 3.960 nan 0.000 0.299 148 G HA3 -0.543 nan 3.960 nan 0.000 0.299 148 G C -0.853 174.289 174.900 0.403 0.000 1.020 148 G CA 0.702 45.954 45.100 0.253 0.000 1.026 148 G HN 0.500 8.597 8.290 -0.150 0.102 0.512 149 Y N 0.996 121.389 120.300 0.155 0.000 2.854 149 Y HA -0.255 nan 4.550 nan 0.000 0.372 149 Y C 0.555 176.519 175.900 0.108 0.000 1.330 149 Y CA -2.125 56.036 58.100 0.102 0.000 1.765 149 Y CB -0.776 37.714 38.460 0.049 0.000 1.277 149 Y HN -0.461 8.041 8.280 0.370 0.000 0.498 150 T N 3.357 118.046 114.554 0.223 0.000 3.077 150 T HA -0.224 nan 4.350 nan 0.000 0.269 150 T C -0.252 174.374 174.700 -0.124 0.000 1.146 150 T CA 1.589 63.720 62.100 0.051 0.000 1.091 150 T CB -0.530 68.374 68.868 0.060 0.000 0.892 150 T HN -0.104 8.322 8.240 0.310 0.000 0.533 151 K N -2.693 117.463 120.400 -0.407 0.000 2.469 151 K HA 0.215 nan 4.320 nan 0.000 0.204 151 K C -0.205 175.824 176.600 -0.952 0.000 1.047 151 K CA -0.582 55.363 56.287 -0.570 0.000 1.072 151 K CB 0.050 32.297 32.500 -0.421 0.000 0.863 151 K HN -0.364 7.527 8.250 -0.467 0.079 0.530 152 N N 1.957 120.087 118.700 -0.949 0.000 2.132 152 N HA -0.366 nan 4.740 nan 0.000 0.191 152 N C 1.000 176.361 175.510 -0.249 0.000 1.015 152 N CA 3.836 56.556 53.050 -0.549 0.000 0.864 152 N CB -0.041 38.394 38.487 -0.087 0.000 1.006 152 N HN 0.153 7.969 8.380 -0.643 0.179 0.430 153 L N -1.272 119.836 121.223 -0.191 0.000 2.013 153 L HA -0.286 nan 4.340 nan 0.000 0.204 153 L C 1.437 178.245 176.870 -0.102 0.000 1.081 153 L CA 3.188 57.968 54.840 -0.101 0.000 0.751 153 L CB -0.807 41.212 42.059 -0.067 0.000 0.901 153 L HN -0.294 7.793 8.230 -0.208 0.017 0.440 154 Q N -0.789 118.941 119.800 -0.117 0.000 2.182 154 Q HA -0.419 nan 4.340 nan 0.000 0.213 154 Q C 1.495 177.455 176.000 -0.067 0.000 1.000 154 Q CA 3.120 58.871 55.803 -0.087 0.000 0.889 154 Q CB -0.495 28.188 28.738 -0.092 0.000 0.932 154 Q HN 0.249 8.441 8.270 -0.129 0.000 0.415 155 N N -2.695 115.949 118.700 -0.093 0.000 2.295 155 N HA 0.233 nan 4.740 nan 0.000 0.221 155 N C -1.307 174.216 175.510 0.021 0.000 1.129 155 N CA -0.311 52.733 53.050 -0.010 0.000 0.836 155 N CB -0.222 38.303 38.487 0.063 0.000 1.040 155 N HN -0.485 7.765 8.380 -0.187 0.017 0.494 156 R N -3.824 116.672 120.500 -0.007 0.000 3.387 156 R HA -0.484 nan 4.340 nan 0.000 0.254 156 R C 0.341 176.665 176.300 0.040 0.000 1.006 156 R CA 1.003 57.110 56.100 0.010 0.000 0.677 156 R CB -3.320 26.988 30.300 0.013 0.000 1.063 156 R HN 0.440 8.503 8.270 -0.032 0.187 0.453 157 G N -3.840 105.000 108.800 0.065 0.000 2.184 157 G HA2 -0.569 nan 3.960 nan 0.000 0.264 157 G HA3 -0.569 nan 3.960 nan 0.000 0.264 157 G C -1.096 173.906 174.900 0.169 0.000 0.975 157 G CA 0.191 45.367 45.100 0.127 0.000 0.642 157 G HN 0.303 8.591 8.290 0.025 0.018 0.536 158 R N -2.101 118.497 120.500 0.163 0.000 2.797 158 R HA 0.476 nan 4.340 nan 0.000 0.251 158 R C -0.871 175.548 176.300 0.199 0.000 1.107 158 R CA -2.987 53.196 56.100 0.138 0.000 1.084 158 R CB 2.401 32.755 30.300 0.090 0.000 1.205 158 R HN -0.323 7.855 8.270 0.138 0.175 0.515 159 I N 1.696 122.352 120.570 0.143 0.000 2.291 159 I HA 0.257 nan 4.170 nan 0.000 0.290 159 I C -1.861 174.334 176.117 0.130 0.000 1.050 159 I CA -3.411 57.960 61.300 0.119 0.000 1.245 159 I CB -0.159 37.876 38.000 0.058 0.000 1.405 159 I HN 0.442 8.737 8.210 0.141 0.000 0.478 160 P HA -0.217 nan 4.420 nan 0.000 0.256 160 P C -1.327 176.017 177.300 0.073 0.000 1.173 160 P CA 1.229 64.376 63.100 0.079 0.000 0.768 160 P CB -0.115 31.622 31.700 0.062 0.000 0.758 161 N N -2.505 116.242 118.700 0.078 0.000 2.926 161 N HA -0.322 nan 4.740 nan 0.000 0.249 161 N C -1.832 173.767 175.510 0.149 0.000 1.100 161 N CA 0.894 53.991 53.050 0.078 0.000 0.777 161 N CB -1.029 37.485 38.487 0.046 0.000 1.112 161 N HN 0.277 8.700 8.380 0.073 0.000 0.552 162 Y N 1.004 121.294 120.300 -0.017 0.000 2.545 162 Y HA 0.347 nan 4.550 nan 0.000 0.348 162 Y C -2.514 173.380 175.900 -0.009 0.000 1.002 162 Y CA -2.685 55.401 58.100 -0.023 0.000 1.039 162 Y CB 2.353 40.795 38.460 -0.029 0.000 1.271 162 Y HN -0.553 7.839 8.280 0.186 0.000 0.467 163 P HA 0.056 nan 4.420 nan 0.000 0.266 163 P C -0.678 176.437 177.300 -0.309 0.000 1.215 163 P CA -0.116 62.771 63.100 -0.355 0.000 0.763 163 P CB 0.328 31.791 31.700 -0.396 0.000 0.806 164 A N 7.109 129.853 122.820 -0.126 0.000 1.948 164 A HA -0.374 nan 4.320 nan 0.000 0.220 164 A C 1.266 178.824 177.584 -0.043 0.000 1.177 164 A CA 2.893 54.896 52.037 -0.057 0.000 0.636 164 A CB -0.807 18.179 19.000 -0.024 0.000 0.815 164 A HN 0.618 8.712 8.150 -0.094 0.000 0.449 165 D N -4.611 115.757 120.400 -0.053 0.000 2.392 165 D HA -0.224 nan 4.640 nan 0.000 0.228 165 D C 1.185 177.533 176.300 0.079 0.000 1.003 165 D CA 2.039 56.042 54.000 0.005 0.000 0.917 165 D CB -0.900 39.889 40.800 -0.018 0.000 0.890 165 D HN 0.406 8.713 8.370 -0.081 0.015 0.532 166 R N -2.616 117.891 120.500 0.011 0.000 2.365 166 R HA 0.221 nan 4.340 nan 0.000 0.223 166 R C -0.620 175.907 176.300 0.379 0.000 0.899 166 R CA 0.064 56.263 56.100 0.166 0.000 1.059 166 R CB 1.211 31.380 30.300 -0.219 0.000 1.086 166 R HN -0.128 7.870 8.270 -0.121 0.199 0.522 167 T N 2.303 116.942 114.554 0.141 0.000 2.744 167 T HA 0.366 nan 4.350 nan 0.000 0.291 167 T C -0.993 173.529 174.700 -0.296 0.000 0.957 167 T CA 0.160 62.259 62.100 -0.001 0.000 1.002 167 T CB 0.221 69.104 68.868 0.026 0.000 0.919 167 T HN -0.539 7.580 8.240 0.068 0.162 0.468 168 K N 7.813 127.860 120.400 -0.588 0.000 2.478 168 K HA 0.286 nan 4.320 nan 0.000 0.236 168 K C -1.517 174.664 176.600 -0.699 0.000 1.021 168 K CA -1.896 53.880 56.287 -0.853 0.000 1.010 168 K CB 0.910 32.556 32.500 -1.424 0.000 1.331 168 K HN 0.232 8.198 8.250 -0.473 0.000 0.470 169 V N 7.012 126.627 119.914 -0.498 0.000 2.338 169 V HA 0.153 nan 4.120 nan 0.000 0.255 169 V C -0.111 175.811 176.094 -0.287 0.000 1.082 169 V CA -0.296 61.815 62.300 -0.315 0.000 0.951 169 V CB -1.476 30.301 31.823 -0.077 0.000 1.102 169 V HN 0.455 8.400 8.190 -0.409 0.000 0.489 170 F N 7.438 127.374 119.950 -0.023 0.000 2.685 170 F HA 0.005 nan 4.527 nan 0.000 0.349 170 F C -0.961 175.011 175.800 0.286 0.000 1.294 170 F CA -0.854 57.246 58.000 0.167 0.000 1.201 170 F CB -1.582 37.616 39.000 0.330 0.000 1.615 170 F HN 0.959 9.065 8.300 -0.181 0.085 0.674 171 c N 4.772 123.576 118.600 0.341 0.000 2.146 171 c HA 0.140 nan 4.570 nan 0.000 0.338 171 c C -0.699 173.599 174.090 0.345 0.000 1.074 171 c CA -1.661 54.888 56.329 0.366 0.000 1.527 171 c CB -1.088 41.567 42.510 0.241 0.000 1.915 171 c HN 0.160 8.468 8.230 0.195 0.040 0.453 172 K N 7.116 127.775 120.400 0.432 0.000 2.416 172 K HA 0.013 nan 4.320 nan 0.000 0.283 172 K C 0.346 177.036 176.600 0.150 0.000 1.037 172 K CA 0.437 56.845 56.287 0.201 0.000 0.995 172 K CB 1.202 33.687 32.500 -0.026 0.000 0.938 172 K HN -0.043 8.638 8.250 0.719 0.000 0.475 173 T N -0.289 114.327 114.554 0.103 0.000 2.946 173 T HA -0.124 nan 4.350 nan 0.000 0.311 173 T C 0.726 175.465 174.700 0.065 0.000 1.063 173 T CA 0.500 62.648 62.100 0.080 0.000 1.139 173 T CB -0.314 68.589 68.868 0.058 0.000 0.994 173 T HN 0.209 8.506 8.240 0.095 0.000 0.547 174 G N 4.638 113.479 108.800 0.067 0.000 2.254 174 G HA2 -0.373 nan 3.960 nan 0.000 0.225 174 G HA3 -0.373 nan 3.960 nan 0.000 0.225 174 G C -1.371 173.581 174.900 0.085 0.000 1.003 174 G CA -0.067 45.068 45.100 0.058 0.000 0.622 174 G HN 0.208 8.540 8.290 0.070 0.000 0.507 175 D N 2.119 122.597 120.400 0.130 0.000 2.325 175 D HA 0.106 nan 4.640 nan 0.000 0.251 175 D C 0.335 176.721 176.300 0.144 0.000 1.196 175 D CA -0.487 53.631 54.000 0.197 0.000 0.866 175 D CB 0.428 41.432 40.800 0.341 0.000 1.101 175 D HN -0.364 7.988 8.370 0.132 0.097 0.476 176 L N 6.122 127.400 121.223 0.091 0.000 2.395 176 L HA -0.009 nan 4.340 nan 0.000 0.218 176 L C 1.366 178.253 176.870 0.029 0.000 1.130 176 L CA 1.363 56.231 54.840 0.046 0.000 0.826 176 L CB 0.056 42.127 42.059 0.020 0.000 0.941 176 L HN 0.393 8.674 8.230 0.086 0.000 0.451 177 V N -3.043 116.892 119.914 0.035 0.000 2.515 177 V HA -0.229 nan 4.120 nan 0.000 0.250 177 V C 2.004 178.119 176.094 0.036 0.000 1.058 177 V CA 3.440 65.751 62.300 0.019 0.000 1.064 177 V CB -1.255 30.586 31.823 0.029 0.000 0.675 177 V HN -0.528 7.909 8.190 0.053 -0.215 0.461 178 c N -2.275 116.381 118.600 0.093 0.000 2.437 178 c HA -0.102 nan 4.570 nan 0.000 0.283 178 c C 1.289 175.395 174.090 0.027 0.000 1.424 178 c CA 2.683 59.058 56.329 0.076 0.000 1.782 178 c CB -1.848 40.748 42.510 0.143 0.000 1.833 178 c HN 0.327 8.629 8.230 0.144 0.014 0.532 179 T N -0.824 113.744 114.554 0.024 0.000 3.044 179 T HA 0.153 nan 4.350 nan 0.000 0.260 179 T C 0.161 174.856 174.700 -0.009 0.000 1.019 179 T CA 0.718 62.824 62.100 0.010 0.000 0.921 179 T CB 0.431 69.315 68.868 0.026 0.000 1.053 179 T HN -0.372 7.686 8.240 0.033 0.201 0.533 180 G N 1.338 110.125 108.800 -0.021 0.000 2.155 180 G HA2 -0.177 nan 3.960 nan 0.000 0.130 180 G HA3 -0.177 nan 3.960 nan 0.000 0.130 180 G C -1.184 173.700 174.900 -0.026 0.000 1.027 180 G CA -0.031 45.051 45.100 -0.030 0.000 0.705 180 G HN -0.529 7.749 8.290 -0.021 0.000 0.496 181 S N -0.631 115.055 115.700 -0.023 0.000 2.638 181 S HA 0.269 nan 4.470 nan 0.000 0.274 181 S C -0.444 174.137 174.600 -0.032 0.000 1.157 181 S CA -1.163 57.023 58.200 -0.023 0.000 0.826 181 S CB 2.432 65.623 63.200 -0.015 0.000 1.139 181 S HN -0.561 7.736 8.310 -0.021 0.000 0.474 182 L N -0.760 120.444 121.223 -0.033 0.000 2.592 182 L HA 0.180 nan 4.340 nan 0.000 0.227 182 L C 0.210 177.048 176.870 -0.053 0.000 1.127 182 L CA -0.220 54.593 54.840 -0.044 0.000 0.884 182 L CB 0.218 42.258 42.059 -0.031 0.000 1.065 182 L HN 0.352 8.567 8.230 -0.025 0.000 0.457 183 I N 1.275 121.822 120.570 -0.038 0.000 2.691 183 I HA -0.282 nan 4.170 nan 0.000 0.288 183 I C -0.262 175.826 176.117 -0.048 0.000 1.143 183 I CA 0.591 61.873 61.300 -0.031 0.000 1.364 183 I CB -1.224 36.768 38.000 -0.012 0.000 1.435 183 I HN -0.925 7.191 8.210 -0.030 0.076 0.551 184 V N 6.127 126.006 119.914 -0.058 0.000 2.555 184 V HA 0.036 nan 4.120 nan 0.000 0.286 184 V C -0.627 175.471 176.094 0.008 0.000 1.044 184 V CA 0.198 62.454 62.300 -0.072 0.000 1.026 184 V CB -0.217 31.579 31.823 -0.046 0.000 0.981 184 V HN 0.016 8.180 8.190 -0.043 0.000 0.480 185 A N 6.044 128.895 122.820 0.051 0.000 2.527 185 A HA 0.372 nan 4.320 nan 0.000 0.293 185 A C -0.332 177.324 177.584 0.119 0.000 1.117 185 A CA -0.979 51.101 52.037 0.073 0.000 0.723 185 A CB 1.915 20.950 19.000 0.057 0.000 1.313 185 A HN -0.227 7.958 8.150 0.059 0.000 0.411 186 A N -0.038 122.832 122.820 0.083 0.000 1.894 186 A HA -0.249 nan 4.320 nan 0.000 0.220 186 A C -0.609 177.017 177.584 0.070 0.000 1.237 186 A CA 4.345 56.424 52.037 0.071 0.000 0.660 186 A CB -2.575 16.446 19.000 0.036 0.000 0.835 186 A HN 0.707 8.893 8.150 0.061 0.000 0.461 187 P HA -0.224 nan 4.420 nan 0.000 0.220 187 P C 1.350 178.661 177.300 0.019 0.000 1.144 187 P CA 2.420 65.518 63.100 -0.004 0.000 0.800 187 P CB -0.408 31.304 31.700 0.020 0.000 0.772 188 H N -1.432 117.711 119.070 0.122 0.000 2.560 188 H HA -0.207 nan 4.556 nan 0.000 0.283 188 H C 0.045 175.616 175.328 0.405 0.000 1.028 188 H CA 2.355 58.616 56.048 0.354 0.000 1.221 188 H CB -0.395 29.548 29.762 0.300 0.000 1.363 188 H HN -0.251 8.159 8.280 0.295 0.047 0.594 189 L N -5.055 116.243 121.223 0.125 0.000 3.122 189 L HA 0.179 nan 4.340 nan 0.000 0.274 189 L C -0.663 176.128 176.870 -0.132 0.000 1.222 189 L CA -0.932 53.936 54.840 0.047 0.000 1.028 189 L CB 0.123 42.237 42.059 0.092 0.000 1.386 189 L HN -0.622 7.591 8.230 0.095 0.074 0.578 190 A N -0.813 121.789 122.820 -0.365 0.000 2.797 190 A HA 0.194 nan 4.320 nan 0.000 0.287 190 A C -0.612 176.623 177.584 -0.582 0.000 1.369 190 A CA 0.672 52.461 52.037 -0.414 0.000 0.968 190 A CB -0.107 18.673 19.000 -0.368 0.000 1.069 190 A HN -0.448 7.249 8.150 -0.489 0.160 0.571 191 Y N -3.862 116.271 120.300 -0.280 0.000 2.449 191 Y HA -0.019 nan 4.550 nan 0.000 0.254 191 Y C 1.200 176.814 175.900 -0.476 0.000 1.140 191 Y CA 0.009 57.858 58.100 -0.417 0.000 1.272 191 Y CB -0.270 37.812 38.460 -0.630 0.000 1.114 191 Y HN -0.296 7.724 8.280 -0.258 0.105 0.525 192 G N 0.590 109.241 108.800 -0.248 0.000 2.440 192 G HA2 -0.292 nan 3.960 nan 0.000 0.218 192 G HA3 -0.292 nan 3.960 nan 0.000 0.218 192 G C -1.435 173.333 174.900 -0.220 0.000 1.154 192 G CA 2.217 47.175 45.100 -0.237 0.000 0.767 192 G HN 0.489 8.648 8.290 -0.218 0.000 0.552 193 P HA -0.237 nan 4.420 nan 0.000 0.214 193 P C 1.639 178.822 177.300 -0.194 0.000 1.169 193 P CA 2.731 65.733 63.100 -0.163 0.000 0.908 193 P CB -0.232 31.381 31.700 -0.145 0.000 0.791 194 D N -2.767 117.471 120.400 -0.268 0.000 2.178 194 D HA -0.260 nan 4.640 nan 0.000 0.202 194 D C 1.331 177.414 176.300 -0.363 0.000 0.974 194 D CA 3.011 56.754 54.000 -0.428 0.000 0.841 194 D CB -0.629 39.707 40.800 -0.773 0.000 0.953 194 D HN 0.233 8.452 8.370 -0.252 0.000 0.478 195 A N -2.351 120.263 122.820 -0.344 0.000 2.209 195 A HA -0.146 nan 4.320 nan 0.000 0.212 195 A C -0.038 177.452 177.584 -0.156 0.000 1.158 195 A CA 1.777 53.656 52.037 -0.264 0.000 0.742 195 A CB -0.383 18.335 19.000 -0.470 0.000 0.790 195 A HN -0.548 7.350 8.150 -0.387 0.020 0.472 196 E N -3.969 116.141 120.200 -0.150 0.000 2.603 196 E HA 0.152 nan 4.350 nan 0.000 0.211 196 E C -0.427 176.125 176.600 -0.080 0.000 0.995 196 E CA -0.279 56.058 56.400 -0.106 0.000 0.990 196 E CB 0.833 30.471 29.700 -0.103 0.000 1.036 196 E HN -0.658 7.532 8.360 -0.178 0.064 0.475 197 G N 0.146 108.898 108.800 -0.080 0.000 2.825 197 G HA2 0.386 nan 3.960 nan 0.000 0.191 197 G HA3 0.386 nan 3.960 nan 0.000 0.191 197 G C -2.037 172.874 174.900 0.018 0.000 1.708 197 G CA 0.454 45.530 45.100 -0.039 0.000 0.813 197 G HN -0.300 7.736 8.290 -0.112 0.186 0.799 198 P HA -0.168 nan 4.420 nan 0.000 0.218 198 P C 0.959 178.471 177.300 0.353 0.000 1.146 198 P CA 2.374 65.613 63.100 0.232 0.000 0.813 198 P CB -0.129 31.789 31.700 0.364 0.000 0.778 199 A N -0.691 122.244 122.820 0.192 0.000 1.826 199 A HA -0.053 nan 4.320 nan 0.000 0.214 199 A C -1.014 176.720 177.584 0.250 0.000 1.212 199 A CA 4.422 56.662 52.037 0.339 0.000 0.605 199 A CB -2.616 16.587 19.000 0.338 0.000 0.861 199 A HN 0.212 8.309 8.150 -0.037 0.030 0.447 200 P HA -0.218 nan 4.420 nan 0.000 0.220 200 P C 1.527 178.865 177.300 0.063 0.000 1.148 200 P CA 2.541 65.662 63.100 0.035 0.000 0.803 200 P CB -0.724 30.943 31.700 -0.056 0.000 0.782 201 E N -0.365 119.893 120.200 0.097 0.000 2.031 201 E HA -0.320 nan 4.350 nan 0.000 0.193 201 E C 1.810 178.494 176.600 0.140 0.000 0.994 201 E CA 3.002 59.454 56.400 0.087 0.000 0.800 201 E CB -0.651 29.111 29.700 0.104 0.000 0.752 201 E HN -0.238 8.169 8.360 0.103 0.015 0.447 202 F N 0.602 120.602 119.950 0.084 0.000 2.120 202 F HA -0.387 nan 4.527 nan 0.000 0.300 202 F C 1.980 177.826 175.800 0.077 0.000 1.095 202 F CA 3.366 61.418 58.000 0.086 0.000 1.249 202 F CB 0.096 39.168 39.000 0.119 0.000 0.995 202 F HN -0.430 8.000 8.300 0.397 0.108 0.480 203 L N -1.649 119.698 121.223 0.205 0.000 2.005 203 L HA -0.446 nan 4.340 nan 0.000 0.207 203 L C 2.012 178.913 176.870 0.051 0.000 1.072 203 L CA 3.376 58.287 54.840 0.119 0.000 0.744 203 L CB -0.328 41.835 42.059 0.172 0.000 0.895 203 L HN -0.552 7.766 8.230 0.310 0.098 0.433 204 I N -1.686 118.902 120.570 0.030 0.000 2.264 204 I HA -0.617 nan 4.170 nan 0.000 0.248 204 I C 2.077 178.194 176.117 0.000 0.000 1.111 204 I CA 4.213 65.512 61.300 -0.001 0.000 1.382 204 I CB -0.658 37.242 38.000 -0.166 0.000 1.060 204 I HN 0.407 8.630 8.210 0.022 0.000 0.418 205 E N 0.559 120.728 120.200 -0.051 0.000 2.072 205 E HA -0.367 nan 4.350 nan 0.000 0.191 205 E C 2.453 178.980 176.600 -0.121 0.000 0.985 205 E CA 3.526 59.877 56.400 -0.081 0.000 0.801 205 E CB -0.215 29.428 29.700 -0.095 0.000 0.750 205 E HN 0.239 8.562 8.360 -0.045 0.009 0.452 206 K N -1.691 118.581 120.400 -0.212 0.000 2.148 206 K HA -0.178 nan 4.320 nan 0.000 0.204 206 K C 2.828 179.389 176.600 -0.064 0.000 1.050 206 K CA 2.054 58.214 56.287 -0.213 0.000 0.942 206 K CB -0.178 32.117 32.500 -0.342 0.000 0.724 206 K HN -0.290 7.722 8.250 -0.271 0.075 0.446 207 V N -0.531 119.394 119.914 0.019 0.000 2.407 207 V HA -0.277 nan 4.120 nan 0.000 0.245 207 V C 2.768 178.905 176.094 0.071 0.000 1.041 207 V CA 3.667 66.013 62.300 0.075 0.000 1.040 207 V CB -0.453 31.480 31.823 0.182 0.000 0.671 207 V HN 0.434 8.641 8.190 0.028 0.000 0.455 208 R N -1.128 119.429 120.500 0.095 0.000 2.148 208 R HA -0.244 nan 4.340 nan 0.000 0.227 208 R C 2.235 178.546 176.300 0.018 0.000 1.103 208 R CA 2.930 59.074 56.100 0.073 0.000 0.983 208 R CB -0.432 29.909 30.300 0.067 0.000 0.874 208 R HN 0.319 8.648 8.270 0.099 0.000 0.451 209 A N -0.498 122.317 122.820 -0.008 0.000 2.067 209 A HA -0.086 nan 4.320 nan 0.000 0.219 209 A C 0.442 178.013 177.584 -0.023 0.000 1.158 209 A CA 2.469 54.489 52.037 -0.028 0.000 0.661 209 A CB 0.096 19.061 19.000 -0.058 0.000 0.801 209 A HN -0.309 7.713 8.150 -0.014 0.120 0.452 210 V N -7.662 112.242 119.914 -0.016 0.000 2.843 210 V HA 0.390 nan 4.120 nan 0.000 0.366 210 V C -0.737 175.347 176.094 -0.017 0.000 1.283 210 V CA -0.644 61.645 62.300 -0.019 0.000 1.303 210 V CB -0.978 30.832 31.823 -0.021 0.000 1.418 210 V HN -0.392 7.631 8.190 -0.009 0.161 0.598 211 R N 1.419 121.913 120.500 -0.009 0.000 2.905 211 R HA 0.315 nan 4.340 nan 0.000 0.092 211 R C -0.028 176.270 176.300 -0.003 0.000 0.620 211 R CA -0.479 55.614 56.100 -0.012 0.000 0.438 211 R CB 1.636 31.930 30.300 -0.010 0.000 0.367 211 R HN -0.300 7.902 8.270 -0.004 0.066 0.325 212 G N -0.311 108.496 108.800 0.011 0.000 2.976 212 G HA2 0.386 nan 3.960 nan 0.000 0.276 212 G HA3 0.386 nan 3.960 nan 0.000 0.276 212 G C -0.937 173.975 174.900 0.020 0.000 1.207 212 G CA -0.204 44.902 45.100 0.011 0.000 0.803 212 G HN -0.269 8.035 8.290 0.024 0.000 0.572 213 S N 0.000 115.710 115.700 0.016 0.000 2.498 213 S HA 0.000 nan 4.470 nan 0.000 0.327 213 S CA 0.000 58.210 58.200 0.017 0.000 1.107 213 S CB 0.000 63.205 63.200 0.009 0.000 0.593 213 S HN 0.000 8.317 8.310 0.011 0.000 0.517