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 1xzk_1_B 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 TKVFcNTGDL VcTGSLIVAA PHLAYGPDAR 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 0.000 176.303 176.300 0.005 0.000 0.893 17 R CA 0.000 56.101 56.100 0.001 0.000 0.921 17 R CB 0.000 30.300 30.300 -0.001 0.000 0.687 18 T N -3.341 111.217 114.554 0.008 0.000 3.107 18 T HA 0.119 nan 4.350 nan 0.000 0.249 18 T C -1.126 173.590 174.700 0.028 0.000 1.096 18 T CA 0.114 62.225 62.100 0.018 0.000 1.012 18 T CB 0.330 69.209 68.868 0.019 0.000 0.977 18 T HN -0.086 8.157 8.240 0.005 0.000 0.527 19 T N 3.374 117.939 114.554 0.018 0.000 2.809 19 T HA 0.179 nan 4.350 nan 0.000 0.284 19 T C -1.232 173.475 174.700 0.011 0.000 0.992 19 T CA -0.116 61.993 62.100 0.016 0.000 0.957 19 T CB 1.168 70.038 68.868 0.003 0.000 0.942 19 T HN -0.385 7.794 8.240 0.011 0.069 0.439 20 R N 5.092 125.602 120.500 0.016 0.000 2.538 20 R HA 0.250 nan 4.340 nan 0.000 0.292 20 R C -1.798 174.492 176.300 -0.016 0.000 1.008 20 R CA -1.089 55.014 56.100 0.006 0.000 0.896 20 R CB 3.185 33.508 30.300 0.038 0.000 1.187 20 R HN 0.245 8.531 8.270 0.026 0.000 0.440 21 D N 5.118 125.484 120.400 -0.057 0.000 2.895 21 D HA 0.237 nan 4.640 nan 0.000 0.350 21 D C -0.174 176.015 176.300 -0.184 0.000 1.389 21 D CA -0.063 53.881 54.000 -0.094 0.000 0.812 21 D CB 1.519 42.268 40.800 -0.085 0.000 1.164 21 D HN 0.496 8.828 8.370 -0.064 0.000 0.455 22 D N 1.796 122.068 120.400 -0.214 0.000 2.182 22 D HA -0.256 nan 4.640 nan 0.000 0.201 22 D C 1.891 177.698 176.300 -0.822 0.000 0.986 22 D CA 3.653 57.364 54.000 -0.482 0.000 0.847 22 D CB -0.283 40.303 40.800 -0.357 0.000 0.942 22 D HN -0.178 8.122 8.370 -0.116 0.000 0.467 23 L N -1.233 119.749 121.223 -0.401 0.000 2.023 23 L HA -0.208 nan 4.340 nan 0.000 0.205 23 L C 1.158 177.853 176.870 -0.292 0.000 1.073 23 L CA 3.567 58.240 54.840 -0.278 0.000 0.745 23 L CB -0.194 41.879 42.059 0.022 0.000 0.900 23 L HN -0.255 7.836 8.230 -0.201 0.019 0.435 24 I N -1.748 118.704 120.570 -0.197 0.000 2.179 24 I HA -0.469 nan 4.170 nan 0.000 0.242 24 I C 2.409 178.414 176.117 -0.187 0.000 1.088 24 I CA 2.946 64.159 61.300 -0.145 0.000 1.357 24 I CB -1.160 36.780 38.000 -0.100 0.000 1.051 24 I HN -0.345 7.765 8.210 -0.167 0.000 0.409 25 N N -1.374 117.176 118.700 -0.250 0.000 2.270 25 N HA -0.123 nan 4.740 nan 0.000 0.181 25 N C 1.071 176.400 175.510 -0.302 0.000 1.016 25 N CA 0.778 53.688 53.050 -0.234 0.000 0.870 25 N CB 0.112 38.469 38.487 -0.217 0.000 0.979 25 N HN 0.114 8.333 8.380 -0.268 0.000 0.431 26 G N 0.755 109.199 108.800 -0.593 0.000 2.187 26 G HA2 -0.253 nan 3.960 nan 0.000 0.239 26 G HA3 -0.253 nan 3.960 nan 0.000 0.239 26 G C -1.722 173.070 174.900 -0.180 0.000 1.200 26 G CA 0.368 45.006 45.100 -0.769 0.000 0.888 26 G HN -0.447 7.304 8.290 -0.722 0.106 0.482 27 N N 2.550 121.283 118.700 0.055 0.000 2.452 27 N HA -0.075 nan 4.740 nan 0.000 0.266 27 N C 1.401 177.068 175.510 0.261 0.000 1.175 27 N CA -0.213 52.917 53.050 0.133 0.000 0.945 27 N CB 0.667 39.227 38.487 0.122 0.000 1.063 27 N HN 0.022 8.448 8.380 0.076 0.000 0.472 28 S N 8.532 124.344 115.700 0.187 0.000 2.387 28 S HA -0.300 nan 4.470 nan 0.000 0.230 28 S C 1.299 175.983 174.600 0.141 0.000 1.035 28 S CA 3.277 61.592 58.200 0.192 0.000 1.014 28 S CB -0.351 62.920 63.200 0.118 0.000 0.836 28 S HN 0.654 9.036 8.310 0.120 0.000 0.466 29 A N 0.475 123.359 122.820 0.106 0.000 2.209 29 A HA 0.063 nan 4.320 nan 0.000 0.212 29 A C 0.653 178.275 177.584 0.064 0.000 1.158 29 A CA 1.611 53.688 52.037 0.067 0.000 0.742 29 A CB -0.466 18.565 19.000 0.052 0.000 0.790 29 A HN 0.062 8.261 8.150 0.104 0.013 0.472 30 S N -2.700 113.072 115.700 0.120 0.000 2.588 30 S HA 0.187 nan 4.470 nan 0.000 0.245 30 S C -0.329 174.272 174.600 0.002 0.000 1.021 30 S CA -0.426 57.839 58.200 0.108 0.000 1.006 30 S CB 0.401 63.722 63.200 0.202 0.000 0.830 30 S HN -0.260 7.968 8.310 0.186 0.194 0.468 31 c N 2.046 120.562 118.600 -0.140 0.000 2.431 31 c HA -0.272 nan 4.570 nan 0.000 0.397 31 c C 0.305 173.938 174.090 -0.762 0.000 1.436 31 c CA 1.502 57.462 56.329 -0.614 0.000 1.596 31 c CB -0.266 42.044 42.510 -0.334 0.000 2.550 31 c HN -0.672 7.472 8.230 -0.030 0.068 0.596 32 A N 4.199 126.211 122.820 -1.346 0.000 2.286 32 A HA 0.146 nan 4.320 nan 0.000 0.286 32 A C -0.738 176.537 177.584 -0.515 0.000 1.097 32 A CA -0.766 50.756 52.037 -0.859 0.000 0.821 32 A CB 1.223 19.599 19.000 -1.041 0.000 1.076 32 A HN 0.298 7.056 8.150 -2.319 0.000 0.490 33 D N -0.565 119.629 120.400 -0.343 0.000 2.277 33 D HA -0.027 nan 4.640 nan 0.000 0.208 33 D C -0.545 175.585 176.300 -0.283 0.000 0.962 33 D CA 2.283 56.123 54.000 -0.267 0.000 0.865 33 D CB 0.779 41.448 40.800 -0.218 0.000 0.939 33 D HN -0.007 8.180 8.370 -0.306 0.000 0.510 34 V N -1.755 117.966 119.914 -0.321 0.000 2.638 34 V HA 0.635 nan 4.120 nan 0.000 0.306 34 V C -1.907 174.128 176.094 -0.098 0.000 1.052 34 V CA -0.849 61.284 62.300 -0.277 0.000 0.885 34 V CB 2.966 34.446 31.823 -0.572 0.000 0.999 34 V HN -0.661 7.289 8.190 -0.335 0.040 0.424 35 I N 4.577 125.166 120.570 0.033 0.000 2.447 35 I HA 0.661 nan 4.170 nan 0.000 0.287 35 I C -2.210 174.073 176.117 0.277 0.000 1.023 35 I CA -1.239 60.172 61.300 0.184 0.000 1.083 35 I CB 3.086 41.200 38.000 0.191 0.000 1.245 35 I HN 0.542 8.763 8.210 0.019 0.000 0.434 36 F N 8.955 128.989 119.950 0.141 0.000 2.388 36 F HA 0.649 nan 4.527 nan 0.000 0.358 36 F C -2.532 173.353 175.800 0.142 0.000 1.122 36 F CA -2.534 55.558 58.000 0.154 0.000 1.056 36 F CB 2.399 41.495 39.000 0.158 0.000 1.155 36 F HN 0.772 9.316 8.300 0.408 0.000 0.461 37 I N 8.594 128.989 120.570 -0.291 0.000 2.339 37 I HA 0.428 nan 4.170 nan 0.000 0.290 37 I C -2.580 173.204 176.117 -0.555 0.000 0.994 37 I CA -0.968 60.098 61.300 -0.390 0.000 1.191 37 I CB 1.320 39.051 38.000 -0.448 0.000 1.343 37 I HN 0.516 8.659 8.210 -0.112 0.000 0.458 38 Y N 9.236 129.183 120.300 -0.590 0.000 2.391 38 Y HA 0.447 nan 4.550 nan 0.000 0.341 38 Y C -2.897 172.902 175.900 -0.167 0.000 0.965 38 Y CA -2.071 55.766 58.100 -0.439 0.000 1.067 38 Y CB 4.324 42.501 38.460 -0.471 0.000 1.199 38 Y HN 0.504 8.630 8.280 -0.257 0.000 0.450 39 A N 6.462 128.846 122.820 -0.727 0.000 2.288 39 A HA 0.600 nan 4.320 nan 0.000 0.320 39 A C -2.146 175.147 177.584 -0.485 0.000 1.217 39 A CA -1.921 49.858 52.037 -0.429 0.000 0.840 39 A CB 2.236 20.992 19.000 -0.406 0.000 1.179 39 A HN 0.605 8.220 8.150 -0.891 0.000 0.504 40 R N 2.269 122.782 120.500 0.021 0.000 2.652 40 R HA 0.539 nan 4.340 nan 0.000 0.272 40 R C -0.082 176.328 176.300 0.184 0.000 1.162 40 R CA -0.985 55.219 56.100 0.175 0.000 1.199 40 R CB 0.973 31.414 30.300 0.234 0.000 1.166 40 R HN 0.301 8.693 8.270 0.204 0.000 0.597 41 G N -2.695 106.199 108.800 0.158 0.000 2.528 41 G HA2 0.205 nan 3.960 nan 0.000 0.289 41 G HA3 0.205 nan 3.960 nan 0.000 0.289 41 G C -1.088 173.807 174.900 -0.009 0.000 1.192 41 G CA -1.772 43.308 45.100 -0.033 0.000 0.921 41 G HN 0.514 9.417 8.290 0.283 -0.443 0.512 42 S N 0.050 115.731 115.700 -0.032 0.000 2.552 42 S HA -0.248 nan 4.470 nan 0.000 0.289 42 S C 1.071 175.652 174.600 -0.032 0.000 1.304 42 S CA 2.450 60.625 58.200 -0.042 0.000 1.063 42 S CB -0.095 63.092 63.200 -0.022 0.000 0.848 42 S HN -0.002 8.279 8.310 -0.048 0.000 0.499 43 T N -0.972 113.549 114.554 -0.055 0.000 7.679 43 T HA -0.488 nan 4.350 nan 0.000 0.300 43 T C 0.016 174.707 174.700 -0.014 0.000 2.098 43 T CA 1.004 63.085 62.100 -0.032 0.000 3.313 43 T CB -0.927 67.938 68.868 -0.005 0.000 1.898 43 T HN 0.477 8.661 8.240 -0.093 0.000 1.144 44 E N 2.574 122.774 120.200 0.000 0.000 2.404 44 E HA -0.007 nan 4.350 nan 0.000 0.261 44 E C -0.228 176.375 176.600 0.006 0.000 1.074 44 E CA 0.401 56.822 56.400 0.035 0.000 0.917 44 E CB 1.164 30.923 29.700 0.098 0.000 0.965 44 E HN -0.582 7.677 8.360 -0.009 0.095 0.433 45 T N -2.268 112.299 114.554 0.021 0.000 2.874 45 T HA 0.147 nan 4.350 nan 0.000 0.281 45 T C 0.277 174.987 174.700 0.017 0.000 0.994 45 T CA -1.047 61.057 62.100 0.007 0.000 1.015 45 T CB 1.462 70.335 68.868 0.008 0.000 1.028 45 T HN 0.137 8.399 8.240 0.036 0.000 0.523 46 G N 2.406 111.209 108.800 0.005 0.000 2.575 46 G HA2 -0.396 nan 3.960 nan 0.000 0.267 46 G HA3 -0.396 nan 3.960 nan 0.000 0.267 46 G C -0.374 174.540 174.900 0.023 0.000 1.264 46 G CA 1.413 46.520 45.100 0.012 0.000 0.935 46 G HN 0.111 8.397 8.290 -0.006 0.000 0.568 47 N N -0.021 118.708 118.700 0.047 0.000 2.171 47 N HA 0.170 nan 4.740 nan 0.000 0.212 47 N C 0.600 176.204 175.510 0.156 0.000 1.184 47 N CA 0.064 53.161 53.050 0.078 0.000 0.888 47 N CB 1.536 40.057 38.487 0.056 0.000 1.038 47 N HN -0.001 8.406 8.380 0.044 0.000 0.517 48 L N -2.218 119.096 121.223 0.152 0.000 2.672 48 L HA 0.203 nan 4.340 nan 0.000 0.236 48 L C 0.041 177.052 176.870 0.235 0.000 1.092 48 L CA 0.142 55.112 54.840 0.217 0.000 0.887 48 L CB 0.954 43.064 42.059 0.085 0.000 1.168 48 L HN 0.102 8.340 8.230 0.099 0.051 0.502 49 G N -1.378 107.518 108.800 0.160 0.000 2.575 49 G HA2 -0.487 nan 3.960 nan 0.000 0.267 49 G HA3 -0.487 nan 3.960 nan 0.000 0.267 49 G C 0.221 175.169 174.900 0.080 0.000 1.264 49 G CA 0.871 46.059 45.100 0.147 0.000 0.935 49 G HN -0.393 7.969 8.290 0.119 0.000 0.568 50 T N -2.512 112.083 114.554 0.069 0.000 2.937 50 T HA 0.026 nan 4.350 nan 0.000 0.260 50 T C 1.701 176.331 174.700 -0.117 0.000 1.051 50 T CA 2.244 64.331 62.100 -0.021 0.000 1.141 50 T CB 0.448 69.300 68.868 -0.025 0.000 0.879 50 T HN 0.062 8.712 8.240 0.132 -0.331 0.459 51 L N 0.001 121.116 121.223 -0.181 0.000 2.249 51 L HA 0.149 nan 4.340 nan 0.000 0.207 51 L C 1.847 178.489 176.870 -0.381 0.000 1.090 51 L CA 1.270 55.897 54.840 -0.355 0.000 0.802 51 L CB -0.386 41.301 42.059 -0.620 0.000 0.947 51 L HN -0.413 7.766 8.230 -0.085 0.000 0.453 52 G N -0.298 108.239 108.800 -0.439 0.000 2.529 52 G HA2 -0.252 nan 3.960 nan 0.000 0.219 52 G HA3 -0.252 nan 3.960 nan 0.000 0.219 52 G C -1.835 172.928 174.900 -0.229 0.000 1.177 52 G CA 3.287 48.043 45.100 -0.573 0.000 0.773 52 G HN -0.306 7.836 8.290 -0.247 0.000 0.573 53 P HA -0.182 nan 4.420 nan 0.000 0.216 53 P C 1.957 179.209 177.300 -0.080 0.000 1.150 53 P CA 3.178 66.236 63.100 -0.070 0.000 0.843 53 P CB -0.295 31.374 31.700 -0.052 0.000 0.787 54 S N -1.319 114.312 115.700 -0.115 0.000 2.368 54 S HA -0.236 nan 4.470 nan 0.000 0.224 54 S C 2.315 176.849 174.600 -0.110 0.000 1.029 54 S CA 3.947 62.082 58.200 -0.109 0.000 0.988 54 S CB -0.417 62.702 63.200 -0.135 0.000 0.838 54 S HN -0.659 7.566 8.310 -0.142 0.000 0.462 55 I N 1.191 121.677 120.570 -0.140 0.000 2.252 55 I HA -0.470 nan 4.170 nan 0.000 0.245 55 I C 1.230 177.252 176.117 -0.159 0.000 1.102 55 I CA 3.928 65.137 61.300 -0.152 0.000 1.385 55 I CB -0.353 37.549 38.000 -0.164 0.000 1.064 55 I HN -0.693 7.412 8.210 -0.176 0.000 0.414 56 A N -0.286 122.482 122.820 -0.087 0.000 1.883 56 A HA -0.419 nan 4.320 nan 0.000 0.217 56 A C 2.024 179.598 177.584 -0.018 0.000 1.186 56 A CA 3.629 55.657 52.037 -0.016 0.000 0.624 56 A CB -1.059 17.975 19.000 0.056 0.000 0.822 56 A HN 0.056 8.164 8.150 -0.071 0.000 0.444 57 S N -1.737 113.945 115.700 -0.031 0.000 2.383 57 S HA -0.404 nan 4.470 nan 0.000 0.229 57 S C 2.401 176.976 174.600 -0.041 0.000 1.030 57 S CA 4.585 62.770 58.200 -0.026 0.000 1.002 57 S CB -0.458 62.723 63.200 -0.033 0.000 0.829 57 S HN -0.199 8.086 8.310 -0.042 0.000 0.467 58 N N 2.085 120.747 118.700 -0.064 0.000 2.106 58 N HA -0.252 nan 4.740 nan 0.000 0.188 58 N C 2.115 177.567 175.510 -0.097 0.000 1.029 58 N CA 3.445 56.447 53.050 -0.080 0.000 0.848 58 N CB 0.287 38.723 38.487 -0.085 0.000 1.007 58 N HN -0.769 7.568 8.380 -0.073 0.000 0.423 59 L N -0.215 120.961 121.223 -0.079 0.000 2.012 59 L HA -0.442 nan 4.340 nan 0.000 0.210 59 L C 1.851 178.752 176.870 0.051 0.000 1.073 59 L CA 3.693 58.527 54.840 -0.011 0.000 0.748 59 L CB -0.390 41.688 42.059 0.032 0.000 0.891 59 L HN 0.069 8.243 8.230 -0.094 0.000 0.431 60 E N -1.196 119.034 120.200 0.050 0.000 2.110 60 E HA -0.396 nan 4.350 nan 0.000 0.193 60 E C 3.136 179.746 176.600 0.017 0.000 0.988 60 E CA 3.115 59.556 56.400 0.069 0.000 0.804 60 E CB -0.351 29.384 29.700 0.058 0.000 0.745 60 E HN 0.437 8.812 8.360 0.026 0.000 0.458 61 S N -0.674 115.004 115.700 -0.036 0.000 2.406 61 S HA -0.200 nan 4.470 nan 0.000 0.228 61 S C 1.372 175.904 174.600 -0.114 0.000 1.020 61 S CA 2.998 61.163 58.200 -0.059 0.000 0.965 61 S CB -0.189 62.972 63.200 -0.065 0.000 0.798 61 S HN -0.412 7.765 8.310 -0.043 0.107 0.488 62 A N 0.169 122.854 122.820 -0.224 0.000 1.930 62 A HA -0.078 nan 4.320 nan 0.000 0.215 62 A C 1.450 178.761 177.584 -0.456 0.000 1.176 62 A CA 2.725 54.502 52.037 -0.433 0.000 0.632 62 A CB 0.327 18.885 19.000 -0.737 0.000 0.819 62 A HN -0.383 7.534 8.150 -0.210 0.107 0.445 63 F N -5.217 114.723 119.950 -0.017 0.000 2.704 63 F HA 0.065 nan 4.527 nan 0.000 0.304 63 F C -0.152 175.644 175.800 -0.007 0.000 1.094 63 F CA -0.861 57.130 58.000 -0.015 0.000 1.275 63 F CB 1.406 40.395 39.000 -0.017 0.000 1.073 63 F HN -0.094 8.135 8.300 -0.119 0.000 0.586 64 G N -0.700 108.177 108.800 0.128 0.000 2.712 64 G HA2 -0.318 nan 3.960 nan 0.000 0.686 64 G HA3 -0.318 nan 3.960 nan 0.000 0.686 64 G C 0.058 175.025 174.900 0.112 0.000 1.321 64 G CA -0.710 44.444 45.100 0.091 0.000 0.813 64 G HN -0.640 7.612 8.290 0.072 0.081 0.599 65 K N 0.892 121.346 120.400 0.089 0.000 2.152 65 K HA -0.237 nan 4.320 nan 0.000 0.206 65 K C 0.359 177.039 176.600 0.133 0.000 1.048 65 K CA 2.451 58.802 56.287 0.106 0.000 0.933 65 K CB -0.279 32.271 32.500 0.083 0.000 0.721 65 K HN 0.533 8.824 8.250 0.068 0.000 0.447 66 D N -4.373 116.090 120.400 0.106 0.000 2.354 66 D HA 0.111 nan 4.640 nan 0.000 0.209 66 D C 0.914 177.234 176.300 0.033 0.000 1.015 66 D CA 0.816 54.874 54.000 0.098 0.000 0.867 66 D CB -0.330 40.512 40.800 0.069 0.000 0.933 66 D HN 0.012 8.412 8.370 0.086 0.022 0.520 67 G N -1.753 107.079 108.800 0.052 0.000 2.712 67 G HA2 -0.047 nan 3.960 nan 0.000 0.212 67 G HA3 -0.047 nan 3.960 nan 0.000 0.212 67 G C -1.903 172.962 174.900 -0.058 0.000 1.142 67 G CA 0.486 45.589 45.100 0.004 0.000 0.789 67 G HN -0.512 7.659 8.290 0.093 0.175 0.535 68 V N -1.935 118.004 119.914 0.042 0.000 2.760 68 V HA 0.583 nan 4.120 nan 0.000 0.309 68 V C -1.977 174.270 176.094 0.255 0.000 1.077 68 V CA -1.876 60.463 62.300 0.066 0.000 0.910 68 V CB 2.417 34.338 31.823 0.163 0.000 1.008 68 V HN -0.870 7.345 8.190 0.111 0.041 0.424 69 W N 7.447 128.784 121.300 0.062 0.000 2.429 69 W HA 0.424 nan 4.660 nan 0.000 0.314 69 W C -1.658 174.934 176.519 0.120 0.000 1.062 69 W CA -3.520 53.868 57.345 0.072 0.000 1.211 69 W CB 2.274 31.763 29.460 0.047 0.000 1.305 69 W HN 0.771 9.083 8.180 0.221 0.000 0.476 70 I N 2.955 123.713 120.570 0.313 0.000 2.377 70 I HA 0.587 nan 4.170 nan 0.000 0.293 70 I C -2.733 173.472 176.117 0.147 0.000 0.987 70 I CA -2.112 59.358 61.300 0.284 0.000 1.185 70 I CB 2.891 41.090 38.000 0.331 0.000 1.341 70 I HN 0.437 9.154 8.210 0.256 -0.353 0.455 71 Q N 8.012 127.869 119.800 0.095 0.000 2.290 71 Q HA 0.553 nan 4.340 nan 0.000 0.269 71 Q C -1.214 174.770 176.000 -0.027 0.000 1.016 71 Q CA -2.146 53.661 55.803 0.007 0.000 0.754 71 Q CB 3.607 32.333 28.738 -0.020 0.000 1.247 71 Q HN 0.852 9.185 8.270 0.105 0.000 0.451 72 G N 3.675 112.481 108.800 0.011 0.000 2.476 72 G HA2 0.476 nan 3.960 nan 0.000 0.286 72 G HA3 0.476 nan 3.960 nan 0.000 0.286 72 G C -1.688 173.210 174.900 -0.004 0.000 1.177 72 G CA -1.312 43.815 45.100 0.043 0.000 0.870 72 G HN 0.154 8.454 8.290 0.016 0.000 0.528 73 V N 1.977 121.894 119.914 0.005 0.000 2.353 73 V HA 0.112 nan 4.120 nan 0.000 0.264 73 V C -0.487 175.674 176.094 0.112 0.000 1.049 73 V CA 0.387 62.687 62.300 0.001 0.000 0.896 73 V CB -1.450 30.326 31.823 -0.079 0.000 1.025 73 V HN -0.003 8.204 8.190 0.029 0.000 0.475 74 G N 3.233 112.065 108.800 0.053 0.000 3.410 74 G HA2 0.314 nan 3.960 nan 0.000 0.189 74 G HA3 0.314 nan 3.960 nan 0.000 0.189 74 G C -0.625 174.305 174.900 0.050 0.000 1.404 74 G CA -1.462 43.668 45.100 0.049 0.000 0.898 74 G HN -0.653 7.643 8.290 0.011 0.000 0.650 75 G N 1.501 110.311 108.800 0.016 0.000 2.665 75 G HA2 -0.519 nan 3.960 nan 0.000 0.326 75 G HA3 -0.519 nan 3.960 nan 0.000 0.326 75 G C 0.802 175.717 174.900 0.025 0.000 1.231 75 G CA 1.510 46.618 45.100 0.013 0.000 0.992 75 G HN -0.068 8.225 8.290 0.004 0.000 0.549 76 A N 3.582 126.426 122.820 0.040 0.000 2.119 76 A HA -0.083 nan 4.320 nan 0.000 0.217 76 A C 0.011 177.658 177.584 0.105 0.000 1.153 76 A CA 0.958 53.025 52.037 0.050 0.000 0.692 76 A CB 0.270 19.294 19.000 0.039 0.000 0.799 76 A HN -0.339 8.153 8.150 0.033 -0.322 0.458 77 Y N 0.332 120.613 120.300 -0.032 0.000 2.624 77 Y HA -0.075 nan 4.550 nan 0.000 0.354 77 Y C -0.855 175.029 175.900 -0.027 0.000 1.051 77 Y CA -1.550 56.530 58.100 -0.034 0.000 1.377 77 Y CB -0.361 38.070 38.460 -0.048 0.000 1.168 77 Y HN -0.335 8.008 8.280 0.180 0.044 0.525 78 R N 8.200 128.592 120.500 -0.179 0.000 2.317 78 R HA -0.068 nan 4.340 nan 0.000 0.208 78 R C -1.116 174.920 176.300 -0.440 0.000 0.914 78 R CA -1.442 54.498 56.100 -0.267 0.000 1.060 78 R CB 0.167 30.402 30.300 -0.107 0.000 1.015 78 R HN -0.023 8.255 8.270 0.013 0.000 0.498 79 A N -1.217 121.121 122.820 -0.803 0.000 2.560 79 A HA -0.268 nan 4.320 nan 0.000 0.299 79 A C -0.588 176.877 177.584 -0.198 0.000 1.484 79 A CA 0.526 52.208 52.037 -0.591 0.000 0.749 79 A CB -1.874 16.734 19.000 -0.653 0.000 1.072 79 A HN 0.026 7.493 8.150 -1.051 0.053 0.426 80 T N 0.170 114.665 114.554 -0.099 0.000 2.907 80 T HA 0.027 nan 4.350 nan 0.000 0.298 80 T C 0.756 175.445 174.700 -0.018 0.000 1.017 80 T CA 0.264 62.336 62.100 -0.048 0.000 1.118 80 T CB 1.065 69.918 68.868 -0.025 0.000 0.948 80 T HN -0.089 8.107 8.240 -0.073 0.000 0.531 81 L N 4.568 125.780 121.223 -0.019 0.000 2.046 81 L HA -0.149 nan 4.340 nan 0.000 0.208 81 L C 2.083 178.950 176.870 -0.005 0.000 1.077 81 L CA 2.658 57.492 54.840 -0.011 0.000 0.747 81 L CB -0.167 41.885 42.059 -0.012 0.000 0.896 81 L HN 0.301 8.516 8.230 -0.025 0.000 0.432 82 G N -4.183 104.615 108.800 -0.004 0.000 2.443 82 G HA2 -0.247 nan 3.960 nan 0.000 0.219 82 G HA3 -0.247 nan 3.960 nan 0.000 0.219 82 G C 1.156 176.059 174.900 0.005 0.000 1.131 82 G CA 1.821 46.920 45.100 -0.001 0.000 0.775 82 G HN 0.307 8.593 8.290 -0.007 0.000 0.547 83 D N 1.421 121.829 120.400 0.015 0.000 2.309 83 D HA -0.159 nan 4.640 nan 0.000 0.212 83 D C 2.133 178.447 176.300 0.023 0.000 0.968 83 D CA 2.626 56.641 54.000 0.026 0.000 0.882 83 D CB -0.552 40.279 40.800 0.052 0.000 0.918 83 D HN -0.637 7.717 8.370 0.014 0.024 0.503 84 N N -0.284 118.425 118.700 0.016 0.000 2.289 84 N HA -0.280 nan 4.740 nan 0.000 0.184 84 N C 0.335 175.843 175.510 -0.004 0.000 1.016 84 N CA 2.638 55.691 53.050 0.006 0.000 0.872 84 N CB -0.029 38.454 38.487 -0.006 0.000 0.973 84 N HN -0.601 7.746 8.380 0.014 0.041 0.433 85 A N -2.578 120.240 122.820 -0.004 0.000 2.208 85 A HA 0.011 nan 4.320 nan 0.000 0.209 85 A C 0.351 177.932 177.584 -0.005 0.000 1.161 85 A CA 0.000 52.033 52.037 -0.008 0.000 0.782 85 A CB 0.285 19.280 19.000 -0.008 0.000 0.816 85 A HN -0.690 7.423 8.150 -0.001 0.037 0.477 86 L N 0.026 121.249 121.223 0.000 0.000 2.476 86 L HA 0.149 nan 4.340 nan 0.000 0.264 86 L C -0.342 176.526 176.870 -0.003 0.000 1.224 86 L CA -1.701 53.140 54.840 0.001 0.000 0.821 86 L CB -1.162 40.901 42.059 0.007 0.000 1.101 86 L HN -0.503 7.553 8.230 0.004 0.176 0.488 87 P HA -0.218 nan 4.420 nan 0.000 0.216 87 P C 0.431 177.727 177.300 -0.006 0.000 1.153 87 P CA 2.472 65.568 63.100 -0.006 0.000 0.858 87 P CB 0.029 31.726 31.700 -0.004 0.000 0.789 88 R N -5.592 114.906 120.500 -0.003 0.000 2.427 88 R HA 0.057 nan 4.340 nan 0.000 0.262 88 R C 0.259 176.560 176.300 0.002 0.000 0.943 88 R CA -0.460 55.639 56.100 -0.000 0.000 1.081 88 R CB -0.184 30.117 30.300 0.002 0.000 1.166 88 R HN 0.024 8.293 8.270 -0.001 0.000 0.534 89 G N -2.038 106.762 108.800 -0.000 0.000 2.159 89 G HA2 -0.262 nan 3.960 nan 0.000 0.256 89 G HA3 -0.262 nan 3.960 nan 0.000 0.256 89 G C -2.040 172.869 174.900 0.015 0.000 0.977 89 G CA 0.315 45.417 45.100 0.004 0.000 0.652 89 G HN -0.052 8.042 8.290 -0.002 0.195 0.531 90 T N -3.066 111.496 114.554 0.013 0.000 2.700 90 T HA 0.184 nan 4.350 nan 0.000 0.307 90 T C -2.018 172.695 174.700 0.021 0.000 1.580 90 T CA -1.000 61.115 62.100 0.026 0.000 0.992 90 T CB 1.998 70.859 68.868 -0.013 0.000 1.577 90 T HN -0.897 7.288 8.240 0.007 0.059 0.496 91 S N 0.765 116.488 115.700 0.039 0.000 2.617 91 S HA 0.313 nan 4.470 nan 0.000 0.269 91 S C 1.696 176.304 174.600 0.014 0.000 1.292 91 S CA -0.621 57.597 58.200 0.030 0.000 1.010 91 S CB 1.462 64.691 63.200 0.048 0.000 0.944 91 S HN 0.439 8.791 8.310 0.070 0.000 0.536 92 S N 4.028 119.735 115.700 0.011 0.000 2.399 92 S HA -0.258 nan 4.470 nan 0.000 0.231 92 S C 1.663 176.266 174.600 0.006 0.000 1.022 92 S CA 3.727 61.930 58.200 0.005 0.000 0.983 92 S CB -0.249 62.955 63.200 0.006 0.000 0.803 92 S HN 0.676 8.993 8.310 0.013 0.000 0.480 93 A N 0.832 123.662 122.820 0.016 0.000 1.902 93 A HA -0.148 nan 4.320 nan 0.000 0.217 93 A C 1.696 179.293 177.584 0.022 0.000 1.181 93 A CA 2.730 54.779 52.037 0.021 0.000 0.623 93 A CB -0.970 18.048 19.000 0.030 0.000 0.818 93 A HN 0.160 8.304 8.150 0.021 0.018 0.443 94 A N -1.191 121.647 122.820 0.030 0.000 1.898 94 A HA -0.266 nan 4.320 nan 0.000 0.216 94 A C 1.945 179.480 177.584 -0.083 0.000 1.181 94 A CA 2.813 54.849 52.037 -0.000 0.000 0.620 94 A CB -0.680 18.322 19.000 0.003 0.000 0.819 94 A HN -0.613 7.475 8.150 0.040 0.086 0.442 95 I N -1.489 119.043 120.570 -0.062 0.000 2.226 95 I HA -0.603 nan 4.170 nan 0.000 0.245 95 I C 1.878 177.977 176.117 -0.030 0.000 1.100 95 I CA 4.170 65.437 61.300 -0.056 0.000 1.374 95 I CB -0.351 37.631 38.000 -0.030 0.000 1.057 95 I HN -0.438 7.749 8.210 -0.038 0.000 0.413 96 R N -0.886 119.604 120.500 -0.016 0.000 2.073 96 R HA -0.453 nan 4.340 nan 0.000 0.234 96 R C 2.105 178.397 176.300 -0.014 0.000 1.134 96 R CA 4.134 60.231 56.100 -0.005 0.000 0.952 96 R CB -0.254 30.047 30.300 0.001 0.000 0.850 96 R HN -0.139 8.123 8.270 -0.013 0.000 0.433 97 E N -0.411 119.775 120.200 -0.024 0.000 2.058 97 E HA -0.321 nan 4.350 nan 0.000 0.194 97 E C 2.276 178.827 176.600 -0.081 0.000 0.997 97 E CA 2.882 59.260 56.400 -0.035 0.000 0.801 97 E CB -0.470 29.223 29.700 -0.012 0.000 0.746 97 E HN -0.457 7.893 8.360 -0.018 0.000 0.450 98 M N -0.301 119.227 119.600 -0.121 0.000 2.132 98 M HA -0.307 nan 4.480 nan 0.000 0.263 98 M C 2.030 178.233 176.300 -0.161 0.000 1.065 98 M CA 3.700 58.873 55.300 -0.212 0.000 1.122 98 M CB 0.115 32.570 32.600 -0.241 0.000 1.365 98 M HN -0.457 7.765 8.290 -0.113 0.000 0.411 99 L N -1.470 119.759 121.223 0.011 0.000 2.042 99 L HA -0.348 nan 4.340 nan 0.000 0.210 99 L C 2.008 178.934 176.870 0.093 0.000 1.076 99 L CA 2.946 57.875 54.840 0.148 0.000 0.749 99 L CB -0.703 41.408 42.059 0.087 0.000 0.893 99 L HN 0.039 8.264 8.230 -0.008 0.000 0.432 100 G N -2.229 106.581 108.800 0.017 0.000 2.442 100 G HA2 -0.373 nan 3.960 nan 0.000 0.219 100 G HA3 -0.373 nan 3.960 nan 0.000 0.219 100 G C 1.332 176.224 174.900 -0.013 0.000 1.141 100 G CA 2.213 47.318 45.100 0.008 0.000 0.763 100 G HN 0.225 8.513 8.290 -0.001 0.001 0.554 101 L N 1.084 122.251 121.223 -0.093 0.000 2.093 101 L HA -0.345 nan 4.340 nan 0.000 0.208 101 L C 2.139 178.948 176.870 -0.102 0.000 1.085 101 L CA 2.603 57.356 54.840 -0.145 0.000 0.755 101 L CB -0.209 41.692 42.059 -0.265 0.000 0.904 101 L HN -0.488 7.563 8.230 -0.128 0.102 0.435 102 F N -0.970 118.974 119.950 -0.011 0.000 2.134 102 F HA -0.457 nan 4.527 nan 0.000 0.299 102 F C 2.481 178.286 175.800 0.008 0.000 1.097 102 F CA 3.885 61.883 58.000 -0.004 0.000 1.264 102 F CB -0.906 38.082 39.000 -0.020 0.000 1.001 102 F HN -0.370 7.833 8.300 -0.162 0.000 0.479 103 Q N -1.420 118.500 119.800 0.201 0.000 2.084 103 Q HA -0.444 nan 4.340 nan 0.000 0.202 103 Q C 2.234 178.287 176.000 0.090 0.000 0.978 103 Q CA 3.481 59.354 55.803 0.118 0.000 0.844 103 Q CB -0.316 28.471 28.738 0.082 0.000 0.898 103 Q HN 0.048 8.434 8.270 0.194 0.000 0.426 104 Q N -0.083 119.760 119.800 0.072 0.000 2.124 104 Q HA -0.334 nan 4.340 nan 0.000 0.202 104 Q C 2.122 178.177 176.000 0.092 0.000 0.977 104 Q CA 3.009 58.850 55.803 0.062 0.000 0.850 104 Q CB -0.077 28.682 28.738 0.035 0.000 0.901 104 Q HN -0.169 8.137 8.270 0.061 0.000 0.429 105 A N -1.167 121.721 122.820 0.113 0.000 1.898 105 A HA -0.316 nan 4.320 nan 0.000 0.216 105 A C 2.080 179.735 177.584 0.118 0.000 1.181 105 A CA 3.088 55.211 52.037 0.143 0.000 0.620 105 A CB -0.903 18.197 19.000 0.167 0.000 0.819 105 A HN 0.069 8.187 8.150 0.107 0.096 0.442 106 N N -3.188 115.578 118.700 0.110 0.000 2.188 106 N HA -0.220 nan 4.740 nan 0.000 0.184 106 N C 2.296 177.842 175.510 0.059 0.000 1.018 106 N CA 2.821 55.917 53.050 0.077 0.000 0.858 106 N CB 0.252 38.782 38.487 0.072 0.000 0.989 106 N HN -0.212 8.246 8.380 0.130 0.000 0.426 107 T N 1.698 116.290 114.554 0.064 0.000 2.809 107 T HA -0.084 nan 4.350 nan 0.000 0.260 107 T C 0.949 175.685 174.700 0.060 0.000 1.039 107 T CA 2.830 64.962 62.100 0.053 0.000 1.141 107 T CB 0.086 68.983 68.868 0.048 0.000 0.869 107 T HN -0.226 8.046 8.240 0.074 0.013 0.437 108 K N 1.152 121.602 120.400 0.083 0.000 2.103 108 K HA -0.094 nan 4.320 nan 0.000 0.204 108 K C 0.445 177.101 176.600 0.093 0.000 1.052 108 K CA 2.176 58.527 56.287 0.106 0.000 0.945 108 K CB 1.021 33.618 32.500 0.161 0.000 0.722 108 K HN 0.149 8.344 8.250 0.091 0.110 0.443 109 c N 0.978 119.621 118.600 0.073 0.000 3.328 109 c HA 0.555 nan 4.570 nan 0.000 0.230 109 c C -1.733 172.356 174.090 -0.002 0.000 1.232 109 c CA -2.460 53.874 56.329 0.008 0.000 1.431 109 c CB -1.693 40.785 42.510 -0.053 0.000 1.818 109 c HN -0.215 8.068 8.230 0.087 0.000 0.484 110 P HA -0.210 nan 4.420 nan 0.000 0.217 110 P C 0.093 177.383 177.300 -0.017 0.000 1.148 110 P CA 2.681 65.782 63.100 0.001 0.000 0.828 110 P CB 0.288 31.989 31.700 0.002 0.000 0.783 111 D N -3.688 116.690 120.400 -0.036 0.000 2.355 111 D HA -0.044 nan 4.640 nan 0.000 0.218 111 D C -1.077 175.182 176.300 -0.068 0.000 1.004 111 D CA -0.412 53.558 54.000 -0.049 0.000 0.880 111 D CB 0.104 40.870 40.800 -0.057 0.000 0.911 111 D HN 0.094 8.415 8.370 -0.041 0.025 0.528 112 A N -1.069 121.705 122.820 -0.076 0.000 2.425 112 A HA 0.249 nan 4.320 nan 0.000 0.249 112 A C -0.379 177.170 177.584 -0.058 0.000 1.084 112 A CA 0.280 52.259 52.037 -0.096 0.000 0.781 112 A CB 0.647 19.583 19.000 -0.107 0.000 1.019 112 A HN -0.530 7.418 8.150 -0.063 0.163 0.490 113 T N 4.641 119.146 114.554 -0.080 0.000 2.856 113 T HA 0.477 nan 4.350 nan 0.000 0.292 113 T C -0.999 173.699 174.700 -0.002 0.000 0.980 113 T CA 1.058 63.129 62.100 -0.048 0.000 1.091 113 T CB 0.285 69.102 68.868 -0.084 0.000 0.936 113 T HN 0.552 8.618 8.240 -0.127 0.098 0.503 114 L N 4.594 125.850 121.223 0.055 0.000 2.331 114 L HA 1.040 nan 4.340 nan 0.000 0.275 114 L C -1.399 175.578 176.870 0.178 0.000 1.022 114 L CA -1.093 53.830 54.840 0.137 0.000 0.812 114 L CB 1.625 43.791 42.059 0.179 0.000 1.257 114 L HN 0.248 8.505 8.230 0.044 0.000 0.435 115 I N -5.324 115.414 120.570 0.279 0.000 2.894 115 I HA 0.984 nan 4.170 nan 0.000 0.302 115 I C -2.318 174.082 176.117 0.471 0.000 1.188 115 I CA -1.911 59.611 61.300 0.370 0.000 1.014 115 I CB 3.826 42.056 38.000 0.383 0.000 1.242 115 I HN 0.573 8.965 8.210 0.304 0.000 0.430 116 A N 0.229 123.315 122.820 0.444 0.000 2.583 116 A HA 0.970 nan 4.320 nan 0.000 0.289 116 A C -2.261 175.536 177.584 0.355 0.000 1.151 116 A CA -1.344 50.855 52.037 0.270 0.000 0.695 116 A CB 3.568 22.728 19.000 0.267 0.000 1.290 116 A HN 0.279 8.684 8.150 0.426 0.000 0.419 117 G N -3.799 105.111 108.800 0.182 0.000 2.523 117 G HA2 0.629 nan 3.960 nan 0.000 0.291 117 G HA3 0.629 nan 3.960 nan 0.000 0.291 117 G C -2.776 172.126 174.900 0.003 0.000 1.450 117 G CA 0.310 45.595 45.100 0.308 0.000 0.790 117 G HN -0.264 8.008 8.290 -0.030 0.000 0.496 118 G N -2.899 105.931 108.800 0.051 0.000 2.673 118 G HA2 0.646 nan 3.960 nan 0.000 0.292 118 G HA3 0.646 nan 3.960 nan 0.000 0.292 118 G C -3.574 171.456 174.900 0.217 0.000 1.450 118 G CA 0.095 45.082 45.100 -0.188 0.000 0.837 118 G HN -0.124 8.310 8.290 0.240 0.000 0.505 119 Y N 2.498 122.801 120.300 0.005 0.000 2.376 119 Y HA 0.662 nan 4.550 nan 0.000 0.340 119 Y C -0.839 175.138 175.900 0.129 0.000 0.965 119 Y CA -2.875 55.318 58.100 0.154 0.000 1.078 119 Y CB 1.974 40.519 38.460 0.142 0.000 1.193 119 Y HN -0.245 8.031 8.280 -0.007 0.000 0.452 120 S N 7.928 123.634 115.700 0.011 0.000 4.150 120 S HA -0.559 nan 4.470 nan 0.000 0.575 120 S C 1.197 175.813 174.600 0.026 0.000 1.878 120 S CA 3.199 61.368 58.200 -0.052 0.000 4.245 120 S CB -0.964 62.022 63.200 -0.356 0.000 0.231 120 S HN 0.778 9.268 8.310 0.300 0.000 0.469 121 Q N 4.338 124.136 119.800 -0.003 0.000 2.124 121 Q HA -0.276 nan 4.340 nan 0.000 0.202 121 Q C 1.790 177.811 176.000 0.035 0.000 0.977 121 Q CA 2.757 58.593 55.803 0.055 0.000 0.850 121 Q CB -0.366 28.441 28.738 0.114 0.000 0.901 121 Q HN 0.566 8.800 8.270 -0.061 0.000 0.429 122 G N -2.817 106.001 108.800 0.030 0.000 2.448 122 G HA2 -0.266 nan 3.960 nan 0.000 0.219 122 G HA3 -0.266 nan 3.960 nan 0.000 0.219 122 G C 0.344 175.183 174.900 -0.100 0.000 1.127 122 G CA 1.565 46.610 45.100 -0.091 0.000 0.766 122 G HN 0.094 8.400 8.290 0.042 0.009 0.552 123 A N 1.773 124.602 122.820 0.014 0.000 1.897 123 A HA -0.108 nan 4.320 nan 0.000 0.215 123 A C 1.649 179.279 177.584 0.076 0.000 1.181 123 A CA 2.661 54.717 52.037 0.033 0.000 0.620 123 A CB -0.716 18.377 19.000 0.155 0.000 0.821 123 A HN -0.642 7.305 8.150 0.057 0.237 0.443 124 A N -0.930 121.981 122.820 0.151 0.000 1.930 124 A HA -0.225 nan 4.320 nan 0.000 0.217 124 A C 1.753 179.355 177.584 0.030 0.000 1.175 124 A CA 2.853 54.983 52.037 0.155 0.000 0.627 124 A CB -0.683 18.370 19.000 0.089 0.000 0.815 124 A HN -0.530 7.699 8.150 0.132 0.000 0.443 125 L N -1.150 120.032 121.223 -0.068 0.000 2.046 125 L HA -0.334 nan 4.340 nan 0.000 0.208 125 L C 1.526 178.324 176.870 -0.120 0.000 1.077 125 L CA 2.605 57.350 54.840 -0.159 0.000 0.747 125 L CB -0.808 41.025 42.059 -0.378 0.000 0.896 125 L HN -0.054 8.122 8.230 -0.073 0.010 0.432 126 A N -1.424 121.325 122.820 -0.119 0.000 1.883 126 A HA -0.423 nan 4.320 nan 0.000 0.217 126 A C 1.861 179.405 177.584 -0.067 0.000 1.186 126 A CA 3.259 55.245 52.037 -0.086 0.000 0.624 126 A CB -1.133 17.800 19.000 -0.112 0.000 0.822 126 A HN -0.160 7.910 8.150 -0.132 0.000 0.444 127 A N -2.416 120.369 122.820 -0.059 0.000 1.902 127 A HA -0.298 nan 4.320 nan 0.000 0.217 127 A C 1.987 179.567 177.584 -0.005 0.000 1.181 127 A CA 2.833 54.853 52.037 -0.028 0.000 0.623 127 A CB -0.652 18.411 19.000 0.105 0.000 0.818 127 A HN -0.088 8.035 8.150 -0.044 0.000 0.443 128 A N -1.804 121.019 122.820 0.006 0.000 1.898 128 A HA -0.263 nan 4.320 nan 0.000 0.216 128 A C 2.339 179.919 177.584 -0.006 0.000 1.181 128 A CA 2.962 55.000 52.037 0.002 0.000 0.620 128 A CB -0.716 18.282 19.000 -0.004 0.000 0.819 128 A HN 0.109 8.263 8.150 0.007 0.000 0.442 129 S N -0.364 115.336 115.700 -0.000 0.000 2.368 129 S HA -0.317 nan 4.470 nan 0.000 0.225 129 S C 2.255 176.863 174.600 0.013 0.000 1.030 129 S CA 4.061 62.289 58.200 0.047 0.000 0.999 129 S CB -0.150 63.129 63.200 0.130 0.000 0.844 129 S HN -0.134 8.169 8.310 -0.013 0.000 0.459 130 I N 1.231 121.764 120.570 -0.061 0.000 2.252 130 I HA -0.478 nan 4.170 nan 0.000 0.245 130 I C 1.186 177.224 176.117 -0.131 0.000 1.102 130 I CA 4.090 65.259 61.300 -0.219 0.000 1.385 130 I CB -0.126 37.653 38.000 -0.367 0.000 1.064 130 I HN -0.117 8.070 8.210 -0.040 0.000 0.414 131 E N 0.542 120.704 120.200 -0.063 0.000 2.085 131 E HA -0.419 nan 4.350 nan 0.000 0.194 131 E C 2.289 178.879 176.600 -0.017 0.000 0.994 131 E CA 3.515 59.903 56.400 -0.020 0.000 0.801 131 E CB -0.230 29.472 29.700 0.003 0.000 0.743 131 E HN -0.356 7.970 8.360 -0.056 0.000 0.453 132 D N -2.115 118.274 120.400 -0.017 0.000 2.347 132 D HA -0.073 nan 4.640 nan 0.000 0.213 132 D C 0.254 176.546 176.300 -0.013 0.000 0.985 132 D CA 0.924 54.919 54.000 -0.008 0.000 0.879 132 D CB 0.109 40.911 40.800 0.003 0.000 0.919 132 D HN -0.549 7.810 8.370 -0.017 0.000 0.526 133 L N 0.471 121.670 121.223 -0.040 0.000 2.461 133 L HA -0.101 nan 4.340 nan 0.000 0.272 133 L C -0.372 176.474 176.870 -0.040 0.000 1.197 133 L CA -0.442 54.365 54.840 -0.055 0.000 0.836 133 L CB 0.993 42.958 42.059 -0.156 0.000 1.105 133 L HN -0.770 7.253 8.230 -0.060 0.170 0.477 134 D N 1.179 121.563 120.400 -0.026 0.000 2.458 134 D HA -0.098 nan 4.640 nan 0.000 0.243 134 D C 0.908 177.192 176.300 -0.027 0.000 1.146 134 D CA 0.637 54.627 54.000 -0.017 0.000 0.877 134 D CB 1.101 41.898 40.800 -0.006 0.000 1.176 134 D HN 0.084 8.443 8.370 -0.019 0.000 0.461 135 S N 6.845 122.535 115.700 -0.016 0.000 2.402 135 S HA -0.349 nan 4.470 nan 0.000 0.233 135 S C 1.321 175.911 174.600 -0.015 0.000 1.030 135 S CA 3.121 61.313 58.200 -0.013 0.000 1.003 135 S CB -0.264 62.933 63.200 -0.005 0.000 0.813 135 S HN 0.381 8.684 8.310 -0.011 0.000 0.477 136 A N 0.912 123.724 122.820 -0.014 0.000 1.877 136 A HA -0.213 nan 4.320 nan 0.000 0.216 136 A C 1.829 179.402 177.584 -0.018 0.000 1.186 136 A CA 2.546 54.576 52.037 -0.012 0.000 0.620 136 A CB -0.617 18.379 19.000 -0.006 0.000 0.822 136 A HN -0.655 7.758 8.150 -0.012 -0.269 0.443 137 I N -2.336 118.216 120.570 -0.030 0.000 2.286 137 I HA -0.401 nan 4.170 nan 0.000 0.245 137 I C 2.276 178.334 176.117 -0.099 0.000 1.104 137 I CA 2.727 63.998 61.300 -0.048 0.000 1.397 137 I CB -0.076 37.899 38.000 -0.042 0.000 1.072 137 I HN -0.726 7.598 8.210 -0.028 -0.130 0.417 138 R N 0.268 120.699 120.500 -0.114 0.000 2.127 138 R HA -0.377 nan 4.340 nan 0.000 0.238 138 R C 2.540 178.843 176.300 0.006 0.000 1.134 138 R CA 3.641 59.674 56.100 -0.111 0.000 0.975 138 R CB -0.313 29.950 30.300 -0.062 0.000 0.865 138 R HN -0.276 7.939 8.270 -0.091 0.000 0.447 139 D N -1.072 119.330 120.400 0.003 0.000 2.264 139 D HA -0.090 nan 4.640 nan 0.000 0.208 139 D C 2.081 178.391 176.300 0.016 0.000 0.966 139 D CA 2.716 56.725 54.000 0.016 0.000 0.864 139 D CB -0.688 40.110 40.800 -0.003 0.000 0.933 139 D HN -0.211 8.129 8.370 -0.015 0.021 0.499 140 K N -0.919 119.483 120.400 0.002 0.000 2.439 140 K HA -0.110 nan 4.320 nan 0.000 0.197 140 K C -0.380 176.238 176.600 0.030 0.000 1.041 140 K CA 0.951 57.243 56.287 0.007 0.000 0.970 140 K CB 0.422 32.924 32.500 0.003 0.000 0.773 140 K HN -0.405 7.684 8.250 -0.016 0.152 0.479 141 I N 0.373 120.969 120.570 0.043 0.000 2.329 141 I HA -0.116 nan 4.170 nan 0.000 0.295 141 I C -0.227 176.001 176.117 0.185 0.000 1.109 141 I CA -0.227 61.130 61.300 0.095 0.000 1.297 141 I CB -0.918 37.075 38.000 -0.010 0.000 1.433 141 I HN -0.733 7.332 8.210 0.027 0.162 0.509 142 A N 8.418 131.312 122.820 0.124 0.000 2.015 142 A HA -0.087 nan 4.320 nan 0.000 0.219 142 A C -0.784 176.863 177.584 0.106 0.000 1.163 142 A CA 1.889 53.972 52.037 0.077 0.000 0.646 142 A CB 0.405 19.416 19.000 0.018 0.000 0.806 142 A HN 0.639 8.851 8.150 0.103 0.000 0.448 143 G N -6.379 102.550 108.800 0.214 0.000 2.667 143 G HA2 0.210 nan 3.960 nan 0.000 0.294 143 G HA3 0.210 nan 3.960 nan 0.000 0.294 143 G C -2.761 172.387 174.900 0.413 0.000 1.467 143 G CA -0.220 45.067 45.100 0.311 0.000 0.852 143 G HN -0.872 7.530 8.290 0.225 0.023 0.521 144 T N 2.754 117.600 114.554 0.487 0.000 2.921 144 T HA 0.767 nan 4.350 nan 0.000 0.297 144 T C -1.543 173.296 174.700 0.232 0.000 1.013 144 T CA -0.370 61.910 62.100 0.300 0.000 0.990 144 T CB 2.799 71.711 68.868 0.073 0.000 1.023 144 T HN 0.480 9.090 8.240 0.616 0.000 0.447 145 V N 1.224 121.257 119.914 0.199 0.000 2.459 145 V HA 1.095 nan 4.120 nan 0.000 0.295 145 V C -2.080 173.938 176.094 -0.127 0.000 1.029 145 V CA -2.736 59.568 62.300 0.007 0.000 0.874 145 V CB 1.255 33.138 31.823 0.099 0.000 0.985 145 V HN 0.568 8.939 8.190 0.303 0.000 0.438 146 L N 3.803 124.848 121.223 -0.298 0.000 2.349 146 L HA 0.794 nan 4.340 nan 0.000 0.278 146 L C -1.179 175.531 176.870 -0.267 0.000 0.996 146 L CA -1.238 53.443 54.840 -0.265 0.000 0.825 146 L CB 2.308 44.099 42.059 -0.445 0.000 1.243 146 L HN 0.626 8.658 8.230 -0.329 0.000 0.412 147 F N 1.002 120.981 119.950 0.048 0.000 2.443 147 F HA 0.515 nan 4.527 nan 0.000 0.335 147 F C 0.614 176.338 175.800 -0.128 0.000 1.104 147 F CA -1.490 56.378 58.000 -0.219 0.000 1.013 147 F CB 1.292 40.068 39.000 -0.374 0.000 1.136 147 F HN 0.698 9.185 8.300 0.313 0.000 0.470 148 G N 3.546 112.252 108.800 -0.156 0.000 2.386 148 G HA2 -0.540 nan 3.960 nan 0.000 0.295 148 G HA3 -0.540 nan 3.960 nan 0.000 0.295 148 G C -1.064 174.055 174.900 0.364 0.000 0.979 148 G CA 0.692 45.970 45.100 0.297 0.000 1.193 148 G HN 0.438 8.413 8.290 -0.525 0.000 0.508 149 Y N 1.716 122.094 120.300 0.128 0.000 2.697 149 Y HA -0.122 nan 4.550 nan 0.000 0.349 149 Y C 0.481 176.425 175.900 0.074 0.000 1.120 149 Y CA -2.463 55.686 58.100 0.081 0.000 1.468 149 Y CB -0.132 38.351 38.460 0.038 0.000 1.182 149 Y HN -0.632 7.859 8.280 0.351 0.000 0.525 150 T N 4.639 119.251 114.554 0.098 0.000 2.929 150 T HA -0.228 nan 4.350 nan 0.000 0.271 150 T C 0.208 174.768 174.700 -0.234 0.000 1.085 150 T CA 1.999 64.069 62.100 -0.051 0.000 1.125 150 T CB -0.383 68.483 68.868 -0.004 0.000 0.874 150 T HN 0.089 8.472 8.240 0.238 0.000 0.494 151 K N -2.007 118.050 120.400 -0.570 0.000 2.514 151 K HA 0.235 nan 4.320 nan 0.000 0.207 151 K C -0.224 175.825 176.600 -0.918 0.000 1.035 151 K CA -1.403 54.513 56.287 -0.618 0.000 1.113 151 K CB -1.010 31.250 32.500 -0.400 0.000 0.846 151 K HN -0.332 7.419 8.250 -0.763 0.041 0.491 152 N N 2.200 120.337 118.700 -0.938 0.000 2.036 152 N HA -0.337 nan 4.740 nan 0.000 0.195 152 N C 0.955 176.341 175.510 -0.207 0.000 1.037 152 N CA 4.117 56.874 53.050 -0.488 0.000 0.855 152 N CB 0.019 38.442 38.487 -0.107 0.000 1.033 152 N HN -0.215 7.536 8.380 -0.753 0.177 0.423 153 L N -1.607 119.523 121.223 -0.156 0.000 2.005 153 L HA -0.298 nan 4.340 nan 0.000 0.207 153 L C 2.503 179.323 176.870 -0.083 0.000 1.072 153 L CA 3.668 58.458 54.840 -0.083 0.000 0.744 153 L CB -0.479 41.543 42.059 -0.061 0.000 0.895 153 L HN 0.156 8.284 8.230 -0.170 0.000 0.433 154 Q N -1.548 118.184 119.800 -0.113 0.000 2.112 154 Q HA -0.346 nan 4.340 nan 0.000 0.206 154 Q C 2.192 178.154 176.000 -0.063 0.000 0.987 154 Q CA 3.247 58.999 55.803 -0.086 0.000 0.858 154 Q CB -0.404 28.276 28.738 -0.097 0.000 0.905 154 Q HN 0.306 8.488 8.270 -0.146 0.000 0.420 155 N N -2.879 115.771 118.700 -0.082 0.000 2.270 155 N HA 0.102 nan 4.740 nan 0.000 0.198 155 N C -0.751 174.776 175.510 0.028 0.000 1.117 155 N CA -0.759 52.288 53.050 -0.004 0.000 0.845 155 N CB 0.406 38.928 38.487 0.058 0.000 0.980 155 N HN -0.009 8.273 8.380 -0.165 0.000 0.486 156 R N -3.405 117.095 120.500 0.000 0.000 3.416 156 R HA -0.423 nan 4.340 nan 0.000 0.263 156 R C 0.288 176.616 176.300 0.047 0.000 1.053 156 R CA 0.440 56.550 56.100 0.015 0.000 0.705 156 R CB -3.143 27.165 30.300 0.015 0.000 1.124 156 R HN -0.086 7.962 8.270 -0.031 0.203 0.444 157 G N -4.370 104.479 108.800 0.082 0.000 2.153 157 G HA2 -0.430 nan 3.960 nan 0.000 0.252 157 G HA3 -0.430 nan 3.960 nan 0.000 0.252 157 G C -0.754 174.255 174.900 0.182 0.000 0.994 157 G CA 0.398 45.589 45.100 0.153 0.000 0.698 157 G HN 0.544 8.752 8.290 0.042 0.108 0.521 158 R N -1.965 118.655 120.500 0.200 0.000 2.902 158 R HA 0.360 nan 4.340 nan 0.000 0.258 158 R C -1.757 174.668 176.300 0.207 0.000 1.071 158 R CA -2.293 53.901 56.100 0.157 0.000 1.024 158 R CB 2.882 33.242 30.300 0.100 0.000 1.184 158 R HN -0.504 7.708 8.270 0.185 0.169 0.492 159 I N 1.602 122.263 120.570 0.152 0.000 2.339 159 I HA 0.326 nan 4.170 nan 0.000 0.290 159 I C -2.120 174.077 176.117 0.134 0.000 0.994 159 I CA -3.510 57.868 61.300 0.130 0.000 1.191 159 I CB 1.940 39.983 38.000 0.071 0.000 1.343 159 I HN 0.500 8.801 8.210 0.152 0.000 0.458 160 P HA -0.115 nan 4.420 nan 0.000 0.262 160 P C -1.540 175.809 177.300 0.082 0.000 1.182 160 P CA 0.968 64.114 63.100 0.078 0.000 0.761 160 P CB 0.124 31.857 31.700 0.055 0.000 0.795 161 N N -3.275 115.471 118.700 0.077 0.000 2.878 161 N HA -0.459 nan 4.740 nan 0.000 0.247 161 N C -2.100 173.492 175.510 0.138 0.000 1.021 161 N CA 1.310 54.405 53.050 0.076 0.000 0.873 161 N CB -1.267 37.251 38.487 0.052 0.000 1.128 161 N HN 0.262 8.681 8.380 0.064 0.000 0.571 162 Y N 0.935 121.226 120.300 -0.016 0.000 2.425 162 Y HA 0.244 nan 4.550 nan 0.000 0.344 162 Y C -3.051 172.844 175.900 -0.009 0.000 0.969 162 Y CA -2.724 55.364 58.100 -0.021 0.000 1.052 162 Y CB 2.215 40.657 38.460 -0.030 0.000 1.215 162 Y HN -0.745 7.595 8.280 0.194 0.056 0.451 163 P HA -0.028 nan 4.420 nan 0.000 0.265 163 P C -0.502 176.644 177.300 -0.255 0.000 1.193 163 P CA -0.019 62.879 63.100 -0.336 0.000 0.765 163 P CB 0.611 32.070 31.700 -0.402 0.000 0.823 164 A N 5.684 128.443 122.820 -0.103 0.000 1.933 164 A HA -0.244 nan 4.320 nan 0.000 0.218 164 A C 2.018 179.583 177.584 -0.031 0.000 1.175 164 A CA 2.766 54.778 52.037 -0.042 0.000 0.628 164 A CB -0.850 18.136 19.000 -0.023 0.000 0.814 164 A HN 0.461 8.560 8.150 -0.085 0.000 0.444 165 D N -5.070 115.304 120.400 -0.044 0.000 2.310 165 D HA -0.244 nan 4.640 nan 0.000 0.212 165 D C 0.901 177.253 176.300 0.085 0.000 0.965 165 D CA 2.192 56.200 54.000 0.013 0.000 0.879 165 D CB -0.874 39.916 40.800 -0.016 0.000 0.921 165 D HN 0.410 8.722 8.370 -0.074 0.013 0.510 166 R N -3.051 117.443 120.500 -0.010 0.000 2.334 166 R HA 0.215 nan 4.340 nan 0.000 0.216 166 R C -0.861 175.679 176.300 0.400 0.000 0.905 166 R CA -0.362 55.796 56.100 0.095 0.000 1.064 166 R CB 0.881 31.011 30.300 -0.284 0.000 1.046 166 R HN -0.671 7.344 8.270 -0.149 0.166 0.508 167 T N 1.179 115.884 114.554 0.251 0.000 2.797 167 T HA 0.500 nan 4.350 nan 0.000 0.279 167 T C -1.313 173.251 174.700 -0.227 0.000 0.991 167 T CA -0.408 61.771 62.100 0.132 0.000 0.979 167 T CB 1.035 69.960 68.868 0.094 0.000 0.943 167 T HN -0.503 7.622 8.240 0.129 0.193 0.444 168 K N 7.194 127.299 120.400 -0.492 0.000 2.535 168 K HA 0.413 nan 4.320 nan 0.000 0.253 168 K C -2.069 174.110 176.600 -0.702 0.000 0.953 168 K CA -1.180 54.600 56.287 -0.844 0.000 0.863 168 K CB 2.931 34.532 32.500 -1.499 0.000 1.111 168 K HN 0.682 8.752 8.250 -0.300 0.000 0.431 169 V N 5.892 125.450 119.914 -0.594 0.000 2.394 169 V HA 0.543 nan 4.120 nan 0.000 0.282 169 V C -0.396 175.386 176.094 -0.519 0.000 1.031 169 V CA -0.820 61.227 62.300 -0.423 0.000 0.881 169 V CB 0.208 31.942 31.823 -0.149 0.000 0.982 169 V HN 0.354 8.235 8.190 -0.515 0.000 0.451 170 F N 7.382 127.222 119.950 -0.183 0.000 2.332 170 F HA 0.295 nan 4.527 nan 0.000 0.368 170 F C -1.556 174.314 175.800 0.116 0.000 1.110 170 F CA -1.561 56.424 58.000 -0.025 0.000 1.087 170 F CB 1.289 40.262 39.000 -0.045 0.000 1.235 170 F HN 0.875 9.103 8.300 -0.120 0.000 0.470 171 c N 5.632 124.437 118.600 0.342 0.000 2.407 171 c HA 0.289 nan 4.570 nan 0.000 0.328 171 c C -0.994 173.308 174.090 0.354 0.000 1.137 171 c CA -1.389 55.163 56.329 0.373 0.000 1.390 171 c CB 0.741 43.387 42.510 0.226 0.000 1.989 171 c HN 0.475 8.852 8.230 0.245 0.000 0.432 172 N N 6.663 125.618 118.700 0.426 0.000 2.508 172 N HA 0.055 nan 4.740 nan 0.000 0.264 172 N C 0.293 175.895 175.510 0.153 0.000 1.216 172 N CA 0.096 53.273 53.050 0.210 0.000 0.943 172 N CB 1.250 39.761 38.487 0.040 0.000 1.113 172 N HN 0.266 9.044 8.380 0.663 0.000 0.447 173 T N 1.075 115.689 114.554 0.100 0.000 2.902 173 T HA -0.092 nan 4.350 nan 0.000 0.301 173 T C 0.970 175.712 174.700 0.071 0.000 1.012 173 T CA 2.295 64.441 62.100 0.077 0.000 1.151 173 T CB 0.104 69.005 68.868 0.055 0.000 0.946 173 T HN 0.328 8.622 8.240 0.089 0.000 0.542 174 G N 6.946 115.788 108.800 0.071 0.000 2.195 174 G HA2 -0.347 nan 3.960 nan 0.000 0.246 174 G HA3 -0.347 nan 3.960 nan 0.000 0.246 174 G C -1.198 173.755 174.900 0.090 0.000 0.984 174 G CA -0.256 44.883 45.100 0.065 0.000 0.633 174 G HN 0.363 8.695 8.290 0.070 0.000 0.525 175 D N 1.780 122.260 120.400 0.133 0.000 2.393 175 D HA 0.163 nan 4.640 nan 0.000 0.232 175 D C 0.912 177.299 176.300 0.143 0.000 1.192 175 D CA -1.481 52.637 54.000 0.196 0.000 0.882 175 D CB -0.323 40.684 40.800 0.345 0.000 1.038 175 D HN -0.377 7.901 8.370 0.136 0.174 0.499 176 L N 5.260 126.534 121.223 0.084 0.000 2.353 176 L HA -0.266 nan 4.340 nan 0.000 0.220 176 L C 1.285 178.166 176.870 0.019 0.000 1.133 176 L CA 2.059 56.923 54.840 0.040 0.000 0.798 176 L CB -0.415 41.653 42.059 0.014 0.000 0.922 176 L HN 0.001 8.278 8.230 0.079 0.000 0.445 177 V N -5.291 114.632 119.914 0.016 0.000 2.970 177 V HA -0.145 nan 4.120 nan 0.000 0.260 177 V C 1.679 177.789 176.094 0.027 0.000 1.100 177 V CA 2.676 64.970 62.300 -0.010 0.000 1.122 177 V CB -1.236 30.552 31.823 -0.057 0.000 0.721 177 V HN -0.393 8.016 8.190 0.037 -0.197 0.483 178 c N -0.291 118.359 118.600 0.083 0.000 2.514 178 c HA 0.024 nan 4.570 nan 0.000 0.271 178 c C 1.052 175.157 174.090 0.024 0.000 1.399 178 c CA 2.135 58.507 56.329 0.073 0.000 1.765 178 c CB -1.185 41.413 42.510 0.147 0.000 1.893 178 c HN -0.056 8.204 8.230 0.118 0.041 0.531 179 T N -4.491 110.076 114.554 0.021 0.000 3.243 179 T HA 0.263 nan 4.350 nan 0.000 0.264 179 T C 0.760 175.452 174.700 -0.013 0.000 1.000 179 T CA -1.712 60.392 62.100 0.006 0.000 0.901 179 T CB -0.510 68.369 68.868 0.019 0.000 1.083 179 T HN -0.552 7.550 8.240 0.032 0.157 0.559 180 G N 0.888 109.669 108.800 -0.031 0.000 2.141 180 G HA2 -0.370 nan 3.960 nan 0.000 0.242 180 G HA3 -0.370 nan 3.960 nan 0.000 0.242 180 G C -0.924 173.955 174.900 -0.035 0.000 0.982 180 G CA 0.370 45.446 45.100 -0.041 0.000 0.662 180 G HN -0.354 7.838 8.290 -0.036 0.077 0.527 181 S N 0.319 116.000 115.700 -0.031 0.000 2.532 181 S HA 0.261 nan 4.470 nan 0.000 0.301 181 S C -0.342 174.231 174.600 -0.045 0.000 1.083 181 S CA -1.393 56.788 58.200 -0.031 0.000 1.025 181 S CB 2.512 65.699 63.200 -0.022 0.000 1.056 181 S HN -0.412 7.883 8.310 -0.025 0.000 0.494 182 L N 4.572 125.767 121.223 -0.046 0.000 2.598 182 L HA 0.124 nan 4.340 nan 0.000 0.241 182 L C -1.335 175.498 176.870 -0.062 0.000 1.244 182 L CA -0.407 54.396 54.840 -0.061 0.000 1.198 182 L CB -0.962 41.068 42.059 -0.048 0.000 1.448 182 L HN 0.411 8.619 8.230 -0.037 0.000 0.406 183 I N 1.291 121.818 120.570 -0.071 0.000 2.466 183 I HA 0.099 nan 4.170 nan 0.000 0.289 183 I C -1.276 174.791 176.117 -0.084 0.000 1.026 183 I CA -0.945 60.321 61.300 -0.056 0.000 1.078 183 I CB 2.779 40.763 38.000 -0.028 0.000 1.249 183 I HN -0.732 7.371 8.210 -0.078 0.060 0.429 184 V N 7.268 127.141 119.914 -0.068 0.000 2.350 184 V HA 0.183 nan 4.120 nan 0.000 0.276 184 V C -0.906 175.202 176.094 0.024 0.000 1.028 184 V CA -0.211 62.055 62.300 -0.056 0.000 0.860 184 V CB -0.100 31.705 31.823 -0.030 0.000 0.990 184 V HN 0.345 8.508 8.190 -0.046 0.000 0.453 185 A N 7.571 130.430 122.820 0.065 0.000 2.346 185 A HA 0.433 nan 4.320 nan 0.000 0.313 185 A C -0.184 177.467 177.584 0.111 0.000 1.140 185 A CA -1.218 50.863 52.037 0.074 0.000 0.826 185 A CB 2.001 21.036 19.000 0.059 0.000 1.332 185 A HN 0.066 8.262 8.150 0.077 0.000 0.457 186 A N -0.697 122.168 122.820 0.074 0.000 1.903 186 A HA -0.190 nan 4.320 nan 0.000 0.219 186 A C -0.578 177.035 177.584 0.049 0.000 1.191 186 A CA 4.122 56.195 52.037 0.060 0.000 0.638 186 A CB -2.414 16.603 19.000 0.029 0.000 0.823 186 A HN 0.702 8.885 8.150 0.055 0.000 0.451 187 P HA -0.218 nan 4.420 nan 0.000 0.220 187 P C 1.307 178.588 177.300 -0.032 0.000 1.144 187 P CA 2.532 65.624 63.100 -0.013 0.000 0.800 187 P CB -0.351 31.365 31.700 0.028 0.000 0.772 188 H N -1.012 118.089 119.070 0.052 0.000 2.495 188 H HA -0.132 nan 4.556 nan 0.000 0.287 188 H C 0.713 176.201 175.328 0.267 0.000 1.033 188 H CA 2.483 58.668 56.048 0.228 0.000 1.307 188 H CB 0.282 30.182 29.762 0.230 0.000 1.401 188 H HN -0.380 7.891 8.280 0.240 0.153 0.555 189 L N -3.471 117.790 121.223 0.064 0.000 2.741 189 L HA 0.136 nan 4.340 nan 0.000 0.237 189 L C -0.421 176.381 176.870 -0.112 0.000 1.178 189 L CA -1.139 53.719 54.840 0.030 0.000 0.973 189 L CB -1.353 40.754 42.059 0.080 0.000 1.255 189 L HN -0.384 7.739 8.230 0.085 0.158 0.498 190 A N -1.244 121.398 122.820 -0.296 0.000 2.965 190 A HA 0.289 nan 4.320 nan 0.000 0.304 190 A C -0.290 176.998 177.584 -0.493 0.000 1.214 190 A CA 0.125 51.962 52.037 -0.333 0.000 0.977 190 A CB 0.037 18.887 19.000 -0.250 0.000 1.127 190 A HN -0.799 6.934 8.150 -0.399 0.178 0.572 191 Y N -2.914 117.283 120.300 -0.172 0.000 2.457 191 Y HA 0.006 nan 4.550 nan 0.000 0.263 191 Y C 1.422 177.135 175.900 -0.311 0.000 1.164 191 Y CA -0.248 57.719 58.100 -0.221 0.000 1.274 191 Y CB 0.035 38.298 38.460 -0.328 0.000 1.097 191 Y HN -0.134 7.977 8.280 -0.281 0.000 0.523 192 G N 0.974 109.663 108.800 -0.185 0.000 2.513 192 G HA2 -0.348 nan 3.960 nan 0.000 0.219 192 G HA3 -0.348 nan 3.960 nan 0.000 0.219 192 G C -1.281 173.534 174.900 -0.141 0.000 1.160 192 G CA 2.625 47.613 45.100 -0.186 0.000 0.767 192 G HN 0.685 8.863 8.290 -0.187 0.000 0.571 193 P HA -0.145 nan 4.420 nan 0.000 0.217 193 P C 1.107 178.369 177.300 -0.062 0.000 1.150 193 P CA 2.691 65.753 63.100 -0.064 0.000 0.832 193 P CB -0.226 31.450 31.700 -0.040 0.000 0.787 194 D N -2.146 118.212 120.400 -0.070 0.000 2.117 194 D HA -0.247 nan 4.640 nan 0.000 0.198 194 D C 1.891 178.098 176.300 -0.155 0.000 0.982 194 D CA 3.171 57.077 54.000 -0.157 0.000 0.828 194 D CB -0.701 39.939 40.800 -0.267 0.000 0.967 194 D HN -0.691 7.650 8.370 -0.049 0.000 0.464 195 A N -0.985 121.737 122.820 -0.163 0.000 2.015 195 A HA -0.204 nan 4.320 nan 0.000 0.219 195 A C 1.137 178.654 177.584 -0.112 0.000 1.163 195 A CA 2.399 54.324 52.037 -0.187 0.000 0.646 195 A CB -0.437 18.301 19.000 -0.438 0.000 0.806 195 A HN -0.074 7.877 8.150 -0.205 0.076 0.448 196 R N -3.420 117.019 120.500 -0.102 0.000 2.240 196 R HA -0.065 nan 4.340 nan 0.000 0.203 196 R C 0.701 176.977 176.300 -0.041 0.000 1.011 196 R CA 1.526 57.582 56.100 -0.072 0.000 1.007 196 R CB 0.633 30.892 30.300 -0.068 0.000 0.911 196 R HN -0.305 7.761 8.270 -0.112 0.137 0.468 197 G N -2.055 106.732 108.800 -0.023 0.000 2.465 197 G HA2 0.441 nan 3.960 nan 0.000 0.178 197 G HA3 0.441 nan 3.960 nan 0.000 0.178 197 G C -2.037 172.895 174.900 0.053 0.000 1.591 197 G CA 0.394 45.499 45.100 0.009 0.000 0.689 197 G HN -0.430 7.729 8.290 -0.037 0.109 0.708 198 P HA -0.222 nan 4.420 nan 0.000 0.216 198 P C 1.114 178.589 177.300 0.292 0.000 1.153 198 P CA 2.685 65.907 63.100 0.203 0.000 0.858 198 P CB -0.212 31.665 31.700 0.295 0.000 0.789 199 A N -1.849 121.072 122.820 0.170 0.000 1.845 199 A HA -0.141 nan 4.320 nan 0.000 0.215 199 A C -0.709 177.025 177.584 0.251 0.000 1.195 199 A CA 4.750 56.939 52.037 0.254 0.000 0.616 199 A CB -2.652 16.437 19.000 0.150 0.000 0.832 199 A HN 0.271 8.410 8.150 -0.019 0.000 0.443 200 P HA -0.238 nan 4.420 nan 0.000 0.216 200 P C 2.007 179.354 177.300 0.078 0.000 1.150 200 P CA 2.707 65.837 63.100 0.050 0.000 0.837 200 P CB -0.474 31.207 31.700 -0.031 0.000 0.786 201 E N -0.879 119.383 120.200 0.104 0.000 2.085 201 E HA -0.363 nan 4.350 nan 0.000 0.194 201 E C 2.393 179.080 176.600 0.144 0.000 0.994 201 E CA 3.050 59.505 56.400 0.093 0.000 0.801 201 E CB -0.400 29.358 29.700 0.097 0.000 0.743 201 E HN -0.374 8.043 8.360 0.110 0.009 0.453 202 F N 0.974 120.973 119.950 0.081 0.000 2.102 202 F HA -0.353 nan 4.527 nan 0.000 0.298 202 F C 1.243 177.093 175.800 0.084 0.000 1.105 202 F CA 3.425 61.474 58.000 0.082 0.000 1.239 202 F CB 0.244 39.309 39.000 0.108 0.000 0.991 202 F HN -0.364 8.174 8.300 0.396 0.000 0.474 203 L N -1.455 119.859 121.223 0.151 0.000 2.046 203 L HA -0.465 nan 4.340 nan 0.000 0.208 203 L C 2.228 179.121 176.870 0.037 0.000 1.077 203 L CA 3.360 58.232 54.840 0.052 0.000 0.747 203 L CB -0.310 41.842 42.059 0.155 0.000 0.896 203 L HN -0.596 7.835 8.230 0.335 0.000 0.432 204 I N -1.585 119.023 120.570 0.062 0.000 2.252 204 I HA -0.593 nan 4.170 nan 0.000 0.245 204 I C 1.618 177.767 176.117 0.054 0.000 1.102 204 I CA 4.485 65.847 61.300 0.102 0.000 1.385 204 I CB -0.349 37.580 38.000 -0.119 0.000 1.064 204 I HN 0.068 8.305 8.210 0.046 0.000 0.414 205 E N 0.481 120.656 120.200 -0.042 0.000 2.110 205 E HA -0.393 nan 4.350 nan 0.000 0.193 205 E C 2.430 178.958 176.600 -0.120 0.000 0.988 205 E CA 3.574 59.929 56.400 -0.076 0.000 0.804 205 E CB -0.287 29.361 29.700 -0.087 0.000 0.745 205 E HN -0.307 8.016 8.360 -0.047 0.009 0.458 206 K N -1.858 118.408 120.400 -0.222 0.000 2.155 206 K HA -0.140 nan 4.320 nan 0.000 0.203 206 K C 2.719 179.271 176.600 -0.079 0.000 1.052 206 K CA 1.757 57.912 56.287 -0.219 0.000 0.948 206 K CB -0.367 31.916 32.500 -0.361 0.000 0.728 206 K HN -0.436 7.553 8.250 -0.285 0.091 0.448 207 V N 0.628 120.539 119.914 -0.004 0.000 2.307 207 V HA -0.386 nan 4.120 nan 0.000 0.245 207 V C 1.926 178.047 176.094 0.045 0.000 1.045 207 V CA 4.419 66.737 62.300 0.030 0.000 1.024 207 V CB -0.584 31.288 31.823 0.082 0.000 0.651 207 V HN -0.032 8.085 8.190 0.016 0.082 0.449 208 R N -1.428 119.129 120.500 0.094 0.000 2.127 208 R HA -0.372 nan 4.340 nan 0.000 0.238 208 R C 2.360 178.669 176.300 0.016 0.000 1.134 208 R CA 3.444 59.586 56.100 0.071 0.000 0.975 208 R CB -0.346 29.992 30.300 0.063 0.000 0.865 208 R HN 0.424 8.768 8.270 0.123 0.000 0.447 209 A N -1.248 121.565 122.820 -0.011 0.000 1.969 209 A HA -0.150 nan 4.320 nan 0.000 0.218 209 A C 1.422 178.992 177.584 -0.023 0.000 1.169 209 A CA 2.742 54.764 52.037 -0.025 0.000 0.635 209 A CB -0.322 18.650 19.000 -0.047 0.000 0.810 209 A HN -0.261 7.774 8.150 -0.020 0.103 0.445 210 V N -6.359 113.541 119.914 -0.023 0.000 2.949 210 V HA 0.052 nan 4.120 nan 0.000 0.245 210 V C 1.457 177.537 176.094 -0.022 0.000 1.086 210 V CA 1.374 63.659 62.300 -0.025 0.000 1.097 210 V CB 0.206 32.011 31.823 -0.029 0.000 0.762 210 V HN -0.488 7.565 8.190 -0.022 0.124 0.470 211 R N -1.572 118.917 120.500 -0.018 0.000 2.265 211 R HA 0.142 nan 4.340 nan 0.000 0.194 211 R C 0.890 177.187 176.300 -0.005 0.000 0.931 211 R CA 0.032 56.120 56.100 -0.020 0.000 1.032 211 R CB 1.041 31.320 30.300 -0.034 0.000 0.980 211 R HN 0.128 8.390 8.270 -0.012 0.000 0.497 212 G N 0.151 108.954 108.800 0.004 0.000 2.527 212 G HA2 -0.302 nan 3.960 nan 0.000 0.268 212 G HA3 -0.302 nan 3.960 nan 0.000 0.268 212 G C -2.229 172.684 174.900 0.022 0.000 1.175 212 G CA 0.154 45.259 45.100 0.009 0.000 0.962 212 G HN 0.040 8.238 8.290 0.004 0.094 0.560 213 S N 0.000 115.709 115.700 0.015 0.000 2.498 213 S HA 0.000 nan 4.470 nan 0.000 0.327 213 S CA 0.000 58.211 58.200 0.019 0.000 1.107 213 S CB 0.000 63.215 63.200 0.025 0.000 0.593 213 S HN 0.000 8.314 8.310 0.007 0.000 0.517