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 3bwd_1_D DATA FIRST_RESID 5 DATA SEQUENCE RFIKCVTVGD GAVGKTCLLI SYTSNTFPXX XXXXXXXXFS ANVVXXXXXX DATA SEQUENCE XLGLWDTAGX EDYNRLRPLS YRGADVFILA FSLISKASYE NVSKKWIPEL DATA SEQUENCE KHYAPGVPIV LVGTKLDLRD DKQFFIDHXX AVPITTVQGE ELKKLIGAPA DATA SEQUENCE YIECSSKSQE NVKGVFDAAI RVVLQP 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.318 176.300 0.031 0.000 0.893 5 R CA 0.000 56.113 56.100 0.022 0.000 0.921 5 R CB 0.000 30.312 30.300 0.021 0.000 0.687 6 F N 0.271 120.239 119.950 0.031 0.000 2.538 6 F HA 0.920 5.459 4.527 0.019 0.000 0.325 6 F C -0.135 175.684 175.800 0.032 0.000 1.066 6 F CA -2.000 56.026 58.000 0.044 0.000 0.946 6 F CB 1.441 40.474 39.000 0.055 0.000 1.199 6 F HN 0.040 nan 8.300 nan 0.000 0.473 7 I N 2.917 123.517 120.570 0.051 0.000 2.531 7 I HA 0.248 4.429 4.170 0.019 0.000 0.283 7 I C -0.573 175.579 176.117 0.058 0.000 1.083 7 I CA -0.745 60.573 61.300 0.031 0.000 1.071 7 I CB 1.994 40.019 38.000 0.042 0.000 1.210 7 I HN 0.759 nan 8.210 nan 0.000 0.450 8 K N 6.279 126.663 120.400 -0.027 0.000 2.262 8 K HA 0.538 4.870 4.320 0.019 0.000 0.282 8 K C -1.206 175.313 176.600 -0.135 0.000 1.066 8 K CA -0.243 55.989 56.287 -0.092 0.000 0.901 8 K CB 0.845 33.075 32.500 -0.449 0.000 1.089 8 K HN 0.622 nan 8.250 nan 0.000 0.476 9 C N 4.248 123.571 119.300 0.040 0.000 2.322 9 C HA 0.510 4.981 4.460 0.019 0.000 0.324 9 C C -0.436 174.605 174.990 0.086 0.000 1.284 9 C CA -0.973 58.051 59.018 0.010 0.000 1.606 9 C CB 0.655 28.474 27.740 0.132 0.000 2.251 9 C HN 0.544 nan 8.230 nan 0.000 0.502 10 V N 3.288 123.175 119.914 -0.045 0.000 2.448 10 V HA 0.449 4.581 4.120 0.019 0.000 0.295 10 V C 0.155 176.357 176.094 0.181 0.000 1.025 10 V CA -0.113 62.265 62.300 0.130 0.000 0.859 10 V CB 1.893 33.777 31.823 0.102 0.000 0.988 10 V HN 0.964 nan 8.190 nan 0.000 0.431 11 T N 5.100 119.757 114.554 0.172 0.000 2.744 11 T HA 0.601 4.962 4.350 0.019 0.000 0.291 11 T C -0.121 174.596 174.700 0.029 0.000 0.957 11 T CA -0.305 61.839 62.100 0.074 0.000 1.002 11 T CB 1.253 70.145 68.868 0.041 0.000 0.919 11 T HN 0.747 nan 8.240 nan 0.000 0.468 12 V N 0.399 120.251 119.914 -0.104 0.000 3.074 12 V HA 1.109 5.240 4.120 0.019 0.000 0.314 12 V C 0.032 175.714 176.094 -0.686 0.000 1.117 12 V CA -0.537 61.560 62.300 -0.339 0.000 1.014 12 V CB 1.509 33.117 31.823 -0.358 0.000 1.057 12 V HN 1.236 nan 8.190 nan 0.000 0.438 13 G N 0.701 108.773 108.800 -1.213 0.000 2.347 13 G HA2 0.268 4.239 3.960 0.019 0.000 0.321 13 G HA3 0.268 4.239 3.960 0.019 0.000 0.321 13 G C -1.564 173.155 174.900 -0.301 0.000 1.412 13 G CA -0.532 43.906 45.100 -1.104 0.000 0.990 13 G HN 0.943 nan 8.290 nan 0.000 0.637 14 D N -0.223 120.238 120.400 0.103 0.000 2.362 14 D HA 0.444 5.096 4.640 0.019 0.000 0.238 14 D C 1.375 177.777 176.300 0.170 0.000 1.212 14 D CA 1.152 55.350 54.000 0.330 0.000 0.902 14 D CB 0.405 41.394 40.800 0.314 0.000 1.180 14 D HN 0.816 nan 8.370 nan 0.000 0.445 15 G N -0.808 108.099 108.800 0.177 0.000 2.380 15 G HA2 0.345 4.317 3.960 0.019 0.000 0.242 15 G HA3 0.345 4.317 3.960 0.019 0.000 0.242 15 G C 0.687 175.642 174.900 0.091 0.000 1.298 15 G CA 0.288 45.457 45.100 0.115 0.000 0.878 15 G HN 0.865 nan 8.290 nan 0.000 0.542 16 A N 0.366 123.222 122.820 0.061 0.000 3.028 16 A HA -0.207 4.124 4.320 0.019 0.000 0.248 16 A C 1.826 179.435 177.584 0.041 0.000 1.316 16 A CA 1.905 53.971 52.037 0.049 0.000 1.003 16 A CB -2.210 16.825 19.000 0.059 0.000 1.148 16 A HN 2.202 nan 8.150 nan 0.000 0.828 17 V N -3.640 116.294 119.914 0.033 0.000 2.871 17 V HA 0.498 4.629 4.120 0.019 0.000 0.256 17 V C 1.881 177.964 176.094 -0.018 0.000 1.082 17 V CA 1.548 63.856 62.300 0.012 0.000 1.105 17 V CB -0.177 31.652 31.823 0.010 0.000 0.713 17 V HN 2.517 nan 8.190 nan 0.000 0.473 18 G N 0.180 108.974 108.800 -0.009 0.000 2.155 18 G HA2 -0.180 3.792 3.960 0.019 0.000 0.135 18 G HA3 -0.180 3.792 3.960 0.019 0.000 0.135 18 G C 0.469 175.358 174.900 -0.020 0.000 1.023 18 G CA 0.231 45.329 45.100 -0.003 0.000 0.688 18 G HN 0.478 nan 8.290 nan 0.000 0.499 19 K N -0.293 120.087 120.400 -0.033 0.000 2.026 19 K HA -0.037 4.295 4.320 0.019 0.000 0.208 19 K C 2.529 179.097 176.600 -0.054 0.000 1.048 19 K CA 1.859 58.118 56.287 -0.047 0.000 0.929 19 K CB -0.268 32.203 32.500 -0.049 0.000 0.713 19 K HN 0.279 nan 8.250 nan 0.000 0.439 20 T N 0.954 115.488 114.554 -0.033 0.000 2.777 20 T HA -0.138 4.223 4.350 0.019 0.000 0.266 20 T C 2.168 176.838 174.700 -0.050 0.000 1.040 20 T CA 1.081 63.162 62.100 -0.032 0.000 1.141 20 T CB -0.400 68.487 68.868 0.032 0.000 0.868 20 T HN 0.285 nan 8.240 nan 0.000 0.444 21 C N 1.070 120.356 119.300 -0.024 0.000 2.425 21 C HA 0.017 4.489 4.460 0.019 0.000 0.277 21 C C 2.607 177.622 174.990 0.042 0.000 1.280 21 C CA 0.164 59.185 59.018 0.006 0.000 1.744 21 C CB -1.336 26.442 27.740 0.064 0.000 1.989 21 C HN 0.459 nan 8.230 nan 0.000 0.491 22 L N 0.770 122.006 121.223 0.022 0.000 2.012 22 L HA -0.125 4.226 4.340 0.019 0.000 0.210 22 L C 2.270 179.162 176.870 0.036 0.000 1.073 22 L CA 1.928 56.800 54.840 0.055 0.000 0.748 22 L CB -0.820 41.261 42.059 0.037 0.000 0.891 22 L HN 0.316 nan 8.230 nan 0.000 0.431 23 L N -1.303 119.827 121.223 -0.155 0.000 2.093 23 L HA -0.202 4.149 4.340 0.019 0.000 0.208 23 L C 2.499 179.171 176.870 -0.330 0.000 1.085 23 L CA 1.194 55.766 54.840 -0.447 0.000 0.755 23 L CB -0.464 40.889 42.059 -1.176 0.000 0.904 23 L HN 0.262 nan 8.230 nan 0.000 0.435 24 I N -0.703 119.779 120.570 -0.147 0.000 2.252 24 I HA -0.255 3.926 4.170 0.019 0.000 0.245 24 I C 2.606 178.755 176.117 0.054 0.000 1.102 24 I CA 1.125 62.464 61.300 0.064 0.000 1.385 24 I CB -0.240 37.811 38.000 0.084 0.000 1.064 24 I HN 0.185 nan 8.210 nan 0.000 0.414 25 S N 0.199 115.945 115.700 0.075 0.000 2.359 25 S HA -0.257 4.225 4.470 0.019 0.000 0.224 25 S C 1.982 176.639 174.600 0.095 0.000 1.035 25 S CA 1.495 59.758 58.200 0.106 0.000 1.018 25 S CB -0.604 62.682 63.200 0.143 0.000 0.876 25 S HN 0.419 nan 8.310 nan 0.000 0.448 26 Y N 2.934 123.196 120.300 -0.064 0.000 2.145 26 Y HA -0.197 4.371 4.550 0.030 0.000 0.286 26 Y C 2.880 178.694 175.900 -0.143 0.000 1.145 26 Y CA 1.807 59.823 58.100 -0.139 0.000 1.148 26 Y CB -1.067 37.134 38.460 -0.432 0.000 0.981 26 Y HN 0.422 nan 8.280 nan 0.000 0.507 27 T N -3.216 111.218 114.554 -0.200 0.000 2.985 27 T HA -0.039 4.323 4.350 0.019 0.000 0.266 27 T C 1.658 176.279 174.700 -0.131 0.000 1.076 27 T CA 1.129 63.095 62.100 -0.225 0.000 1.135 27 T CB -0.605 68.261 68.868 -0.003 0.000 0.890 27 T HN 0.379 nan 8.240 nan 0.000 0.480 28 S N 0.387 116.053 115.700 -0.056 0.000 2.687 28 S HA 0.214 4.696 4.470 0.019 0.000 0.247 28 S C 0.650 175.237 174.600 -0.022 0.000 1.050 28 S CA 0.268 58.449 58.200 -0.031 0.000 1.063 28 S CB -0.510 62.694 63.200 0.007 0.000 1.039 28 S HN 0.475 nan 8.310 nan 0.000 0.580 29 N N 0.803 119.494 118.700 -0.015 0.000 2.758 29 N HA -0.163 4.588 4.740 0.019 0.000 0.248 29 N C -0.612 174.919 175.510 0.034 0.000 1.076 29 N CA 1.297 54.350 53.050 0.006 0.000 0.696 29 N CB -1.733 36.743 38.487 -0.018 0.000 0.979 29 N HN 0.670 nan 8.380 nan 0.000 0.550 30 T N -0.570 114.021 114.554 0.062 0.000 2.792 30 T HA 0.616 4.977 4.350 0.019 0.000 0.303 30 T C -2.100 172.698 174.700 0.163 0.000 1.310 30 T CA -0.574 61.580 62.100 0.091 0.000 1.007 30 T CB 0.520 69.419 68.868 0.052 0.000 1.335 30 T HN 0.220 nan 8.240 nan 0.000 0.504 31 F N 3.432 123.382 119.950 0.001 0.000 2.539 31 F HA 0.709 5.247 4.527 0.017 0.000 0.318 31 F C -2.099 173.702 175.800 0.003 0.000 1.135 31 F CA -1.667 56.333 58.000 0.000 0.000 0.915 31 F CB 1.173 40.169 39.000 -0.008 0.000 1.176 31 F HN 0.501 nan 8.300 nan 0.000 0.440 44 S N 1.013 116.761 115.700 0.081 0.000 2.567 44 S HA 1.027 5.509 4.470 0.019 0.000 0.270 44 S C -1.335 173.265 174.600 -0.000 0.000 1.152 44 S CA -0.186 58.030 58.200 0.027 0.000 0.835 44 S CB 2.460 65.649 63.200 -0.018 0.000 1.115 44 S HN 1.432 nan 8.310 nan 0.000 0.459 45 A N 1.345 124.175 122.820 0.016 0.000 2.609 45 A HA 0.839 5.170 4.320 0.019 0.000 0.291 45 A C -1.590 176.005 177.584 0.019 0.000 1.096 45 A CA -0.755 51.272 52.037 -0.017 0.000 0.684 45 A CB 1.616 20.617 19.000 0.003 0.000 1.282 45 A HN 0.855 nan 8.150 nan 0.000 0.412 46 N N -0.222 118.478 118.700 0.000 0.000 2.410 46 N HA 0.626 5.377 4.740 0.019 0.000 0.287 46 N C -1.237 174.284 175.510 0.018 0.000 1.044 46 N CA 0.201 53.260 53.050 0.015 0.000 0.881 46 N CB 1.858 40.345 38.487 0.000 0.000 1.405 46 N HN 1.209 nan 8.380 nan 0.000 0.490 47 V N 0.781 120.718 119.914 0.039 0.000 3.074 47 V HA 0.963 5.095 4.120 0.019 0.000 0.314 47 V C -0.182 175.932 176.094 0.033 0.000 1.117 47 V CA -0.635 61.689 62.300 0.040 0.000 1.014 47 V CB 1.495 33.360 31.823 0.070 0.000 1.057 47 V HN 0.516 nan 8.190 nan 0.000 0.438 57 G N 4.848 113.808 108.800 0.266 0.000 2.322 57 G HA2 0.621 4.593 3.960 0.019 0.000 0.309 57 G HA3 0.621 4.593 3.960 0.019 0.000 0.309 57 G C -1.095 174.089 174.900 0.473 0.000 1.121 57 G CA -0.476 44.834 45.100 0.350 0.000 0.886 57 G HN 0.533 nan 8.290 nan 0.000 0.447 58 L N 2.365 123.742 121.223 0.255 0.000 2.305 58 L HA 0.452 4.804 4.340 0.019 0.000 0.284 58 L C -0.395 176.659 176.870 0.307 0.000 1.013 58 L CA -0.805 54.220 54.840 0.308 0.000 0.819 58 L CB 1.685 43.812 42.059 0.114 0.000 1.227 58 L HN 0.424 nan 8.230 nan 0.000 0.417 59 W N 2.146 123.515 121.300 0.114 0.000 2.478 59 W HA 0.267 4.939 4.660 0.020 0.000 0.318 59 W C -0.314 176.280 176.519 0.126 0.000 1.062 59 W CA -0.382 57.048 57.345 0.142 0.000 1.210 59 W CB 2.410 31.942 29.460 0.120 0.000 1.325 59 W HN 0.438 nan 8.180 nan 0.000 0.496 60 D N 1.459 122.045 120.400 0.309 0.000 2.229 60 D HA 0.388 5.040 4.640 0.019 0.000 0.249 60 D C -0.143 176.273 176.300 0.194 0.000 1.027 60 D CA 0.310 54.431 54.000 0.203 0.000 0.923 60 D CB 1.825 42.757 40.800 0.221 0.000 1.174 60 D HN 0.275 nan 8.370 nan 0.000 0.443 61 T N -1.362 113.267 114.554 0.124 0.000 2.901 61 T HA 0.788 5.150 4.350 0.019 0.000 0.293 61 T C -0.807 173.882 174.700 -0.018 0.000 1.084 61 T CA -1.016 61.136 62.100 0.087 0.000 1.008 61 T CB 1.422 70.393 68.868 0.173 0.000 1.170 61 T HN 0.334 nan 8.240 nan 0.000 0.509 62 A N 0.751 123.480 122.820 -0.151 0.000 2.276 62 A HA 0.816 5.147 4.320 0.019 0.000 0.316 62 A C 0.632 178.203 177.584 -0.023 0.000 1.229 62 A CA -0.316 51.579 52.037 -0.237 0.000 0.851 62 A CB 0.238 18.781 19.000 -0.762 0.000 1.165 62 A HN 1.292 nan 8.150 nan 0.000 0.513 66 D N -0.769 119.697 120.400 0.110 0.000 2.228 66 D HA -0.125 4.527 4.640 0.019 0.000 0.203 66 D C 1.563 177.874 176.300 0.017 0.000 0.988 66 D CA 1.616 55.656 54.000 0.065 0.000 0.864 66 D CB -0.642 40.207 40.800 0.081 0.000 0.928 66 D HN 0.585 nan 8.370 nan 0.000 0.469 67 Y N 0.302 120.625 120.300 0.039 0.000 2.468 67 Y HA 0.157 4.718 4.550 0.020 0.000 0.268 67 Y C 2.026 177.938 175.900 0.020 0.000 1.177 67 Y CA -0.238 57.884 58.100 0.036 0.000 1.265 67 Y CB 0.339 38.837 38.460 0.062 0.000 1.103 67 Y HN 0.069 nan 8.280 nan 0.000 0.522 68 N N 0.462 119.228 118.700 0.110 0.000 2.184 68 N HA -0.240 4.511 4.740 0.019 0.000 0.190 68 N C 1.961 177.499 175.510 0.047 0.000 1.011 68 N CA 1.401 54.490 53.050 0.065 0.000 0.867 68 N CB -0.139 38.362 38.487 0.024 0.000 0.993 68 N HN 0.398 nan 8.380 nan 0.000 0.433 69 R N 0.077 120.588 120.500 0.019 0.000 2.156 69 R HA 0.190 4.542 4.340 0.019 0.000 0.207 69 R C 1.953 178.237 176.300 -0.027 0.000 1.040 69 R CA 0.177 56.282 56.100 0.008 0.000 1.013 69 R CB 0.104 30.404 30.300 -0.001 0.000 0.931 69 R HN 0.128 nan 8.270 nan 0.000 0.465 70 L N 0.268 121.483 121.223 -0.013 0.000 2.162 70 L HA 0.058 4.410 4.340 0.019 0.000 0.205 70 L C 2.747 179.641 176.870 0.040 0.000 1.086 70 L CA 0.722 55.572 54.840 0.016 0.000 0.778 70 L CB -0.420 41.646 42.059 0.012 0.000 0.928 70 L HN 0.181 nan 8.230 nan 0.000 0.446 71 R N 1.071 121.639 120.500 0.113 0.000 2.096 71 R HA -0.176 4.176 4.340 0.019 0.000 0.240 71 R C -0.583 175.472 176.300 -0.407 0.000 1.139 71 R CA 1.846 57.949 56.100 0.006 0.000 0.952 71 R CB -1.252 29.125 30.300 0.128 0.000 0.854 71 R HN 0.196 nan 8.270 nan 0.000 0.436 72 P HA -0.115 nan 4.420 nan 0.000 0.221 72 P C 0.901 177.657 177.300 -0.905 0.000 1.145 72 P CA 1.108 63.400 63.100 -1.346 0.000 0.795 72 P CB -0.082 30.684 31.700 -1.556 0.000 0.775 73 L N -1.367 119.585 121.223 -0.451 0.000 2.191 73 L HA -0.146 4.206 4.340 0.019 0.000 0.212 73 L C 2.085 178.869 176.870 -0.142 0.000 1.103 73 L CA 1.273 55.984 54.840 -0.216 0.000 0.769 73 L CB -1.009 40.998 42.059 -0.087 0.000 0.908 73 L HN -0.030 nan 8.230 nan 0.000 0.438 74 S N -1.316 114.288 115.700 -0.160 0.000 2.515 74 S HA -0.083 4.398 4.470 0.019 0.000 0.231 74 S C 1.512 176.160 174.600 0.080 0.000 0.987 74 S CA 0.535 58.749 58.200 0.023 0.000 0.936 74 S CB -0.199 63.096 63.200 0.158 0.000 0.766 74 S HN 0.372 nan 8.310 nan 0.000 0.528 75 Y N 1.535 121.837 120.300 0.003 0.000 2.519 75 Y HA 0.235 4.803 4.550 0.030 0.000 0.287 75 Y C 1.676 177.552 175.900 -0.040 0.000 1.128 75 Y CA -0.638 57.501 58.100 0.065 0.000 1.282 75 Y CB -1.259 37.341 38.460 0.232 0.000 1.027 75 Y HN 0.217 nan 8.280 nan 0.000 0.551 76 R N 1.027 121.566 120.500 0.065 0.000 2.484 76 R HA 0.431 4.783 4.340 0.019 0.000 0.293 76 R C 1.523 177.766 176.300 -0.095 0.000 1.023 76 R CA 0.403 56.509 56.100 0.009 0.000 1.037 76 R CB -1.443 28.862 30.300 0.009 0.000 0.951 76 R HN 0.754 nan 8.270 nan 0.000 0.418 77 G N -0.017 108.734 108.800 -0.081 0.000 2.166 77 G HA2 0.072 4.043 3.960 0.019 0.000 0.260 77 G HA3 0.072 4.043 3.960 0.019 0.000 0.260 77 G C 0.718 175.481 174.900 -0.228 0.000 0.986 77 G CA 0.812 45.834 45.100 -0.131 0.000 0.683 77 G HN 2.240 nan 8.290 nan 0.000 0.527 78 A N -0.881 121.767 122.820 -0.287 0.000 2.540 78 A HA 0.509 4.840 4.320 0.019 0.000 0.239 78 A C 1.226 178.585 177.584 -0.375 0.000 1.061 78 A CA 1.655 53.417 52.037 -0.458 0.000 0.758 78 A CB 0.042 18.582 19.000 -0.766 0.000 0.991 78 A HN 1.436 nan 8.150 nan 0.000 0.502 79 D N 0.763 120.959 120.400 -0.340 0.000 2.355 79 D HA 0.411 5.062 4.640 0.019 0.000 0.206 79 D C 0.436 176.593 176.300 -0.238 0.000 1.010 79 D CA 1.101 54.970 54.000 -0.218 0.000 0.875 79 D CB 0.329 41.046 40.800 -0.138 0.000 0.966 79 D HN 1.051 nan 8.370 nan 0.000 0.512 80 V N -0.797 118.895 119.914 -0.370 0.000 3.147 80 V HA 0.623 4.754 4.120 0.019 0.000 0.299 80 V C -2.069 173.737 176.094 -0.481 0.000 1.302 80 V CA -1.001 61.118 62.300 -0.302 0.000 1.015 80 V CB 1.999 33.742 31.823 -0.133 0.000 1.086 80 V HN 0.293 nan 8.190 nan 0.000 0.437 81 F N 5.041 124.940 119.950 -0.086 0.000 2.495 81 F HA 0.676 5.203 4.527 0.001 0.000 0.327 81 F C -0.035 175.701 175.800 -0.107 0.000 1.103 81 F CA -0.655 57.279 58.000 -0.110 0.000 0.949 81 F CB 1.936 40.847 39.000 -0.147 0.000 1.142 81 F HN 0.254 nan 8.300 nan 0.000 0.457 82 I N 4.169 124.782 120.570 0.072 0.000 2.304 82 I HA 0.215 4.396 4.170 0.019 0.000 0.291 82 I C -0.544 175.546 176.117 -0.044 0.000 1.018 82 I CA -0.052 61.225 61.300 -0.039 0.000 1.260 82 I CB 0.997 38.915 38.000 -0.137 0.000 1.390 82 I HN 0.447 nan 8.210 nan 0.000 0.475 83 L N 7.147 128.340 121.223 -0.050 0.000 2.272 83 L HA 0.704 5.055 4.340 0.019 0.000 0.284 83 L C -0.038 176.790 176.870 -0.070 0.000 1.045 83 L CA -0.434 54.341 54.840 -0.108 0.000 0.842 83 L CB 0.492 42.517 42.059 -0.058 0.000 1.224 83 L HN 0.715 nan 8.230 nan 0.000 0.430 84 A N 5.099 127.828 122.820 -0.152 0.000 2.306 84 A HA 0.692 5.023 4.320 0.019 0.000 0.314 84 A C -0.834 176.745 177.584 -0.009 0.000 1.164 84 A CA -0.425 51.544 52.037 -0.113 0.000 0.822 84 A CB 0.636 19.544 19.000 -0.154 0.000 1.130 84 A HN 0.683 nan 8.150 nan 0.000 0.496 85 F N 0.760 120.697 119.950 -0.023 0.000 2.613 85 F HA 0.771 5.302 4.527 0.007 0.000 0.314 85 F C -0.085 175.754 175.800 0.065 0.000 1.075 85 F CA -0.959 57.063 58.000 0.038 0.000 0.945 85 F CB 1.356 40.418 39.000 0.103 0.000 1.310 85 F HN 0.432 nan 8.300 nan 0.000 0.467 86 S N 1.929 117.684 115.700 0.093 0.000 2.513 86 S HA 0.389 4.870 4.470 0.019 0.000 0.276 86 S C 0.621 175.267 174.600 0.076 0.000 1.254 86 S CA -0.720 57.472 58.200 -0.012 0.000 1.053 86 S CB 0.563 63.803 63.200 0.067 0.000 0.958 86 S HN 0.809 nan 8.310 nan 0.000 0.491 87 L N 4.802 125.995 121.223 -0.049 0.000 2.551 87 L HA 0.091 4.442 4.340 0.019 0.000 0.228 87 L C 1.462 178.429 176.870 0.163 0.000 1.153 87 L CA 0.657 55.544 54.840 0.078 0.000 0.851 87 L CB -0.432 41.627 42.059 -0.001 0.000 0.959 87 L HN 0.800 nan 8.230 nan 0.000 0.451 88 I N -5.874 114.784 120.570 0.147 0.000 4.025 88 I HA 0.216 4.397 4.170 0.019 0.000 0.336 88 I C 0.653 176.934 176.117 0.273 0.000 1.390 88 I CA -0.105 61.346 61.300 0.251 0.000 1.099 88 I CB 0.648 38.700 38.000 0.087 0.000 1.049 88 I HN -0.055 nan 8.210 nan 0.000 0.394 89 S N 1.220 117.064 115.700 0.239 0.000 2.664 89 S HA 0.520 5.002 4.470 0.019 0.000 0.262 89 S C 1.052 175.800 174.600 0.247 0.000 1.229 89 S CA 0.098 58.436 58.200 0.230 0.000 1.151 89 S CB 1.136 64.461 63.200 0.209 0.000 1.054 89 S HN 0.362 nan 8.310 nan 0.000 0.483 90 K N 2.808 123.322 120.400 0.190 0.000 2.113 90 K HA -0.038 4.294 4.320 0.019 0.000 0.208 90 K C 2.239 178.962 176.600 0.206 0.000 1.047 90 K CA 2.147 58.536 56.287 0.171 0.000 0.928 90 K CB -1.363 31.202 32.500 0.109 0.000 0.716 90 K HN 0.988 nan 8.250 nan 0.000 0.446 91 A N 1.536 124.461 122.820 0.175 0.000 1.902 91 A HA -0.130 4.201 4.320 0.019 0.000 0.217 91 A C 2.662 180.355 177.584 0.182 0.000 1.181 91 A CA 2.665 54.794 52.037 0.154 0.000 0.623 91 A CB -0.767 18.311 19.000 0.131 0.000 0.818 91 A HN 0.927 nan 8.150 nan 0.000 0.443 92 S N -1.733 114.108 115.700 0.236 0.000 2.402 92 S HA -0.215 4.266 4.470 0.019 0.000 0.229 92 S C 1.924 176.677 174.600 0.255 0.000 1.021 92 S CA 1.357 59.725 58.200 0.281 0.000 0.974 92 S CB -0.816 62.579 63.200 0.325 0.000 0.800 92 S HN 0.615 nan 8.310 nan 0.000 0.484 93 Y N 3.002 123.350 120.300 0.080 0.000 2.128 93 Y HA -0.098 4.463 4.550 0.017 0.000 0.284 93 Y C 2.907 178.708 175.900 -0.165 0.000 1.154 93 Y CA 2.303 60.260 58.100 -0.238 0.000 1.149 93 Y CB -1.067 37.272 38.460 -0.202 0.000 0.976 93 Y HN 0.452 nan 8.280 nan 0.000 0.505 94 E N 0.267 120.464 120.200 -0.005 0.000 2.150 94 E HA -0.204 4.158 4.350 0.019 0.000 0.193 94 E C 1.870 178.426 176.600 -0.072 0.000 0.985 94 E CA 1.379 57.736 56.400 -0.071 0.000 0.814 94 E CB -1.029 28.694 29.700 0.039 0.000 0.752 94 E HN 0.751 nan 8.360 nan 0.000 0.466 95 N N -0.108 118.604 118.700 0.021 0.000 2.512 95 N HA -0.055 4.697 4.740 0.019 0.000 0.183 95 N C 1.800 177.397 175.510 0.144 0.000 1.073 95 N CA 0.717 53.807 53.050 0.068 0.000 0.911 95 N CB 0.154 38.732 38.487 0.151 0.000 0.964 95 N HN 0.317 nan 8.380 nan 0.000 0.447 96 V N 1.039 121.003 119.914 0.083 0.000 2.261 96 V HA -0.212 3.919 4.120 0.019 0.000 0.246 96 V C 2.721 178.828 176.094 0.021 0.000 1.047 96 V CA 2.369 64.733 62.300 0.108 0.000 1.015 96 V CB -0.860 30.884 31.823 -0.131 0.000 0.642 96 V HN 0.414 nan 8.190 nan 0.000 0.446 97 S N 0.007 115.643 115.700 -0.107 0.000 2.377 97 S HA -0.108 4.373 4.470 0.019 0.000 0.223 97 S C 2.205 176.760 174.600 -0.075 0.000 1.030 97 S CA 1.791 59.931 58.200 -0.100 0.000 0.970 97 S CB -0.472 62.638 63.200 -0.150 0.000 0.830 97 S HN 0.521 nan 8.310 nan 0.000 0.473 98 K N 1.086 121.439 120.400 -0.080 0.000 2.057 98 K HA -0.018 4.314 4.320 0.019 0.000 0.207 98 K C 2.035 178.563 176.600 -0.122 0.000 1.049 98 K CA 2.048 58.284 56.287 -0.085 0.000 0.931 98 K CB -0.531 31.926 32.500 -0.072 0.000 0.714 98 K HN 0.682 nan 8.250 nan 0.000 0.440 99 K N -2.585 117.710 120.400 -0.175 0.000 2.353 99 K HA 0.090 4.422 4.320 0.019 0.000 0.206 99 K C 2.045 178.430 176.600 -0.358 0.000 1.191 99 K CA 0.126 56.197 56.287 -0.360 0.000 0.897 99 K CB 0.030 32.156 32.500 -0.624 0.000 1.283 99 K HN 0.454 nan 8.250 nan 0.000 0.477 100 W N 1.584 122.870 121.300 -0.023 0.000 2.407 100 W HA -0.027 4.645 4.660 0.020 0.000 0.305 100 W C 1.895 178.377 176.519 -0.062 0.000 1.196 100 W CA -0.021 57.304 57.345 -0.032 0.000 1.311 100 W CB 0.018 29.458 29.460 -0.034 0.000 1.135 100 W HN 0.031 nan 8.180 nan 0.000 0.514 101 I N 0.649 121.299 120.570 0.134 0.000 2.142 101 I HA -0.198 3.984 4.170 0.019 0.000 0.240 101 I C -0.542 175.586 176.117 0.018 0.000 1.078 101 I CA 1.586 62.913 61.300 0.044 0.000 1.343 101 I CB -2.677 35.328 38.000 0.008 0.000 1.046 101 I HN -0.113 nan 8.210 nan 0.000 0.405 102 P HA -0.190 nan 4.420 nan 0.000 0.215 102 P C 1.692 179.003 177.300 0.018 0.000 1.153 102 P CA 1.460 64.549 63.100 -0.019 0.000 0.853 102 P CB -0.022 31.641 31.700 -0.062 0.000 0.788 103 E N -0.152 120.072 120.200 0.040 0.000 2.038 103 E HA -0.179 4.182 4.350 0.019 0.000 0.195 103 E C 1.915 178.676 176.600 0.269 0.000 1.000 103 E CA 1.143 57.653 56.400 0.184 0.000 0.803 103 E CB -0.611 29.200 29.700 0.185 0.000 0.750 103 E HN 0.115 nan 8.360 nan 0.000 0.448 104 L N 0.145 121.426 121.223 0.098 0.000 2.131 104 L HA -0.173 4.178 4.340 0.019 0.000 0.210 104 L C 2.944 179.817 176.870 0.005 0.000 1.092 104 L CA 1.595 56.382 54.840 -0.089 0.000 0.759 104 L CB -0.687 41.150 42.059 -0.369 0.000 0.903 104 L HN 0.165 nan 8.230 nan 0.000 0.435 105 K N -0.785 119.633 120.400 0.031 0.000 2.217 105 K HA -0.182 4.149 4.320 0.019 0.000 0.202 105 K C 1.913 178.537 176.600 0.040 0.000 1.051 105 K CA 1.263 57.569 56.287 0.031 0.000 0.952 105 K CB -1.116 31.395 32.500 0.018 0.000 0.736 105 K HN 0.532 nan 8.250 nan 0.000 0.453 106 H N -1.894 117.130 119.070 -0.076 0.000 2.363 106 H HA 0.002 4.569 4.556 0.018 0.000 0.301 106 H C 1.322 176.512 175.328 -0.229 0.000 1.074 106 H CA 1.847 57.765 56.048 -0.217 0.000 1.354 106 H CB 0.317 29.846 29.762 -0.388 0.000 1.397 106 H HN 0.564 nan 8.280 nan 0.000 0.516 107 Y N -0.682 119.609 120.300 -0.015 0.000 2.503 107 Y HA 0.340 4.899 4.550 0.016 0.000 0.277 107 Y C 1.235 177.174 175.900 0.065 0.000 1.102 107 Y CA 0.432 58.529 58.100 -0.006 0.000 1.261 107 Y CB 0.943 39.544 38.460 0.235 0.000 1.096 107 Y HN 0.249 nan 8.280 nan 0.000 0.546 108 A N 0.465 123.412 122.820 0.211 0.000 3.474 108 A HA 0.357 4.688 4.320 0.019 0.000 0.251 108 A C -2.886 174.783 177.584 0.143 0.000 1.062 108 A CA -1.071 51.092 52.037 0.210 0.000 0.945 108 A CB -0.391 18.845 19.000 0.394 0.000 1.296 108 A HN -0.146 nan 8.150 nan 0.000 0.592 109 P HA 0.325 nan 4.420 nan 0.000 0.266 109 P C 1.195 178.534 177.300 0.064 0.000 1.195 109 P CA 2.034 65.166 63.100 0.053 0.000 0.768 109 P CB 0.915 32.630 31.700 0.025 0.000 0.838 110 G N 0.856 109.692 108.800 0.059 0.000 2.225 110 G HA2 -0.223 3.749 3.960 0.019 0.000 0.254 110 G HA3 -0.223 3.749 3.960 0.019 0.000 0.254 110 G C 0.024 174.962 174.900 0.063 0.000 0.988 110 G CA -0.005 45.125 45.100 0.050 0.000 0.625 110 G HN 0.560 nan 8.290 nan 0.000 0.527 111 V N 4.094 124.075 119.914 0.112 0.000 2.530 111 V HA 0.420 4.552 4.120 0.019 0.000 0.282 111 V C -0.825 175.346 176.094 0.129 0.000 1.048 111 V CA -0.991 61.372 62.300 0.105 0.000 0.997 111 V CB 1.183 33.098 31.823 0.154 0.000 0.987 111 V HN 0.302 nan 8.190 nan 0.000 0.477 112 P HA 0.305 nan 4.420 nan 0.000 0.272 112 P C -0.781 176.580 177.300 0.101 0.000 1.230 112 P CA -0.091 63.045 63.100 0.060 0.000 0.788 112 P CB 1.000 32.710 31.700 0.018 0.000 0.949 113 I N 0.756 121.377 120.570 0.085 0.000 2.436 113 I HA 0.227 4.409 4.170 0.019 0.000 0.289 113 I C -0.330 175.815 176.117 0.048 0.000 1.010 113 I CA -1.097 60.259 61.300 0.093 0.000 1.098 113 I CB 2.245 40.290 38.000 0.075 0.000 1.266 113 I HN -0.033 nan 8.210 nan 0.000 0.434 114 V N 6.834 126.762 119.914 0.024 0.000 2.350 114 V HA 0.277 4.408 4.120 0.019 0.000 0.276 114 V C -0.145 175.959 176.094 0.016 0.000 1.028 114 V CA -0.612 61.684 62.300 -0.007 0.000 0.860 114 V CB 1.471 33.240 31.823 -0.090 0.000 0.990 114 V HN 0.396 nan 8.190 nan 0.000 0.453 115 L N 7.287 128.569 121.223 0.098 0.000 2.290 115 L HA 0.566 4.917 4.340 0.019 0.000 0.284 115 L C -0.304 176.681 176.870 0.191 0.000 1.078 115 L CA 0.520 55.481 54.840 0.202 0.000 0.815 115 L CB 1.354 43.604 42.059 0.318 0.000 1.162 115 L HN 0.442 nan 8.230 nan 0.000 0.435 116 V N 4.559 124.525 119.914 0.086 0.000 2.531 116 V HA 0.623 4.755 4.120 0.019 0.000 0.301 116 V C 0.423 176.328 176.094 -0.313 0.000 1.034 116 V CA -0.518 61.697 62.300 -0.142 0.000 0.865 116 V CB 1.538 33.230 31.823 -0.219 0.000 0.995 116 V HN 0.890 nan 8.190 nan 0.000 0.424 117 G N 2.597 111.122 108.800 -0.458 0.000 2.356 117 G HA2 0.553 4.524 3.960 0.019 0.000 0.312 117 G HA3 0.553 4.524 3.960 0.019 0.000 0.312 117 G C 0.170 174.778 174.900 -0.487 0.000 1.096 117 G CA -0.101 44.505 45.100 -0.823 0.000 0.950 117 G HN 0.769 nan 8.290 nan 0.000 0.428 118 T N -0.437 113.850 114.554 -0.445 0.000 2.862 118 T HA 0.455 4.816 4.350 0.019 0.000 0.276 118 T C 0.470 175.044 174.700 -0.209 0.000 0.974 118 T CA -0.620 61.325 62.100 -0.258 0.000 0.966 118 T CB 0.976 69.730 68.868 -0.189 0.000 1.072 118 T HN 0.653 nan 8.240 nan 0.000 0.538 119 K N -0.307 119.989 120.400 -0.172 0.000 3.125 119 K HA -0.142 4.190 4.320 0.019 0.000 0.268 119 K C 0.616 177.100 176.600 -0.194 0.000 1.078 119 K CA 0.447 56.618 56.287 -0.193 0.000 0.775 119 K CB -1.773 30.602 32.500 -0.208 0.000 1.253 119 K HN 0.513 nan 8.250 nan 0.000 0.486 120 L N 1.750 122.873 121.223 -0.166 0.000 2.131 120 L HA -0.182 4.170 4.340 0.019 0.000 0.210 120 L C 2.251 179.046 176.870 -0.125 0.000 1.092 120 L CA 2.471 57.235 54.840 -0.127 0.000 0.759 120 L CB -0.254 41.731 42.059 -0.122 0.000 0.903 120 L HN 0.423 nan 8.230 nan 0.000 0.435 121 D N -0.558 119.742 120.400 -0.166 0.000 2.144 121 D HA -0.270 4.382 4.640 0.019 0.000 0.199 121 D C 2.061 178.243 176.300 -0.196 0.000 0.984 121 D CA 1.790 55.688 54.000 -0.169 0.000 0.834 121 D CB -0.572 40.104 40.800 -0.207 0.000 0.955 121 D HN 0.483 nan 8.370 nan 0.000 0.465 122 L N -0.125 120.911 121.223 -0.312 0.000 2.095 122 L HA 0.010 4.361 4.340 0.019 0.000 0.204 122 L C 3.043 179.727 176.870 -0.309 0.000 1.080 122 L CA 0.471 54.989 54.840 -0.537 0.000 0.759 122 L CB -0.459 40.952 42.059 -1.080 0.000 0.914 122 L HN -0.046 nan 8.230 nan 0.000 0.439 123 R N 0.453 120.900 120.500 -0.088 0.000 2.096 123 R HA -0.181 4.171 4.340 0.019 0.000 0.235 123 R C 1.659 178.093 176.300 0.223 0.000 1.127 123 R CA 1.668 57.892 56.100 0.206 0.000 0.968 123 R CB -0.116 30.270 30.300 0.143 0.000 0.861 123 R HN 0.330 nan 8.270 nan 0.000 0.440 124 D N 0.406 120.853 120.400 0.080 0.000 2.263 124 D HA -0.120 4.531 4.640 0.019 0.000 0.208 124 D C 0.009 176.378 176.300 0.114 0.000 0.971 124 D CA 1.007 55.051 54.000 0.073 0.000 0.867 124 D CB -0.175 40.632 40.800 0.011 0.000 0.929 124 D HN 0.144 nan 8.370 nan 0.000 0.492 125 D N -0.547 119.926 120.400 0.121 0.000 2.412 125 D HA 0.235 4.886 4.640 0.019 0.000 0.224 125 D C 1.087 177.526 176.300 0.231 0.000 1.093 125 D CA -0.173 53.896 54.000 0.115 0.000 0.850 125 D CB 1.002 41.826 40.800 0.041 0.000 1.046 125 D HN -0.046 nan 8.370 nan 0.000 0.507 126 K N 2.990 123.529 120.400 0.232 0.000 2.147 126 K HA -0.215 4.116 4.320 0.019 0.000 0.205 126 K C 1.743 178.485 176.600 0.237 0.000 1.049 126 K CA 1.804 58.265 56.287 0.290 0.000 0.936 126 K CB -0.613 31.989 32.500 0.170 0.000 0.722 126 K HN 0.456 nan 8.250 nan 0.000 0.446 127 Q N -1.039 118.849 119.800 0.147 0.000 2.224 127 Q HA 0.031 4.382 4.340 0.019 0.000 0.203 127 Q C 1.715 177.762 176.000 0.079 0.000 0.970 127 Q CA 1.384 57.245 55.803 0.096 0.000 0.865 127 Q CB -0.519 28.261 28.738 0.069 0.000 0.922 127 Q HN 0.651 nan 8.270 nan 0.000 0.445 128 F N -0.430 119.474 119.950 -0.077 0.000 2.126 128 F HA -0.188 4.352 4.527 0.021 0.000 0.299 128 F C 1.217 176.911 175.800 -0.176 0.000 1.096 128 F CA 1.545 59.437 58.000 -0.180 0.000 1.255 128 F CB -0.299 38.418 39.000 -0.472 0.000 0.997 128 F HN 0.147 nan 8.300 nan 0.000 0.479 129 F N -0.436 119.565 119.950 0.086 0.000 2.325 129 F HA -0.134 4.403 4.527 0.017 0.000 0.299 129 F C 2.065 177.819 175.800 -0.078 0.000 1.090 129 F CA 0.156 58.146 58.000 -0.017 0.000 1.392 129 F CB -0.582 38.476 39.000 0.098 0.000 1.053 129 F HN -0.047 nan 8.300 nan 0.000 0.521 130 I N 0.340 120.961 120.570 0.084 0.000 2.226 130 I HA -0.246 3.935 4.170 0.019 0.000 0.245 130 I C 1.904 177.948 176.117 -0.122 0.000 1.100 130 I CA 1.263 62.563 61.300 -0.000 0.000 1.374 130 I CB -1.198 36.806 38.000 0.008 0.000 1.057 130 I HN 0.067 nan 8.210 nan 0.000 0.413 131 D N -0.770 119.492 120.400 -0.230 0.000 2.219 131 D HA -0.064 4.588 4.640 0.019 0.000 0.205 131 D C 0.776 176.632 176.300 -0.740 0.000 0.970 131 D CA 1.058 54.784 54.000 -0.456 0.000 0.851 131 D CB 0.028 40.515 40.800 -0.522 0.000 0.943 131 D HN 0.434 nan 8.370 nan 0.000 0.488 136 V N 2.168 122.261 119.914 0.299 0.000 2.443 136 V HA 0.874 5.005 4.120 0.019 0.000 0.293 136 V C -2.709 173.467 176.094 0.135 0.000 1.021 136 V CA -2.385 59.999 62.300 0.139 0.000 0.848 136 V CB 1.773 33.644 31.823 0.080 0.000 0.998 136 V HN 0.580 nan 8.190 nan 0.000 0.424 137 P HA 0.542 nan 4.420 nan 0.000 0.275 137 P C -0.964 176.319 177.300 -0.028 0.000 1.228 137 P CA -0.060 63.039 63.100 -0.001 0.000 0.786 137 P CB 1.525 33.064 31.700 -0.268 0.000 0.927 138 I N 1.801 122.387 120.570 0.026 0.000 2.354 138 I HA 0.242 4.424 4.170 0.019 0.000 0.292 138 I C 1.145 177.266 176.117 0.007 0.000 0.989 138 I CA -0.132 61.136 61.300 -0.052 0.000 1.188 138 I CB 1.358 39.362 38.000 0.007 0.000 1.342 138 I HN 0.328 nan 8.210 nan 0.000 0.457 139 T N 0.552 115.081 114.554 -0.042 0.000 2.882 139 T HA 0.172 4.533 4.350 0.019 0.000 0.287 139 T C 1.255 176.000 174.700 0.075 0.000 1.014 139 T CA -0.495 61.611 62.100 0.009 0.000 1.049 139 T CB 0.955 69.811 68.868 -0.020 0.000 1.001 139 T HN 0.629 nan 8.240 nan 0.000 0.525 140 T N 1.362 115.981 114.554 0.108 0.000 2.699 140 T HA -0.179 4.183 4.350 0.019 0.000 0.268 140 T C 2.172 176.952 174.700 0.133 0.000 1.036 140 T CA 1.936 64.148 62.100 0.188 0.000 1.147 140 T CB -0.763 68.190 68.868 0.142 0.000 0.862 140 T HN 0.771 nan 8.240 nan 0.000 0.446 141 V N 0.642 120.590 119.914 0.057 0.000 2.358 141 V HA -0.199 3.933 4.120 0.019 0.000 0.246 141 V C 2.202 178.289 176.094 -0.013 0.000 1.047 141 V CA 1.495 63.809 62.300 0.023 0.000 1.035 141 V CB -1.167 30.662 31.823 0.010 0.000 0.658 141 V HN 0.427 nan 8.190 nan 0.000 0.452 142 Q N 1.344 121.124 119.800 -0.032 0.000 2.170 142 Q HA -0.024 4.327 4.340 0.019 0.000 0.203 142 Q C 2.381 178.346 176.000 -0.059 0.000 0.976 142 Q CA 1.749 57.513 55.803 -0.065 0.000 0.858 142 Q CB -0.641 27.988 28.738 -0.182 0.000 0.907 142 Q HN 0.768 nan 8.270 nan 0.000 0.433 143 G N 0.854 109.595 108.800 -0.097 0.000 2.408 143 G HA2 -0.225 3.747 3.960 0.019 0.000 0.217 143 G HA3 -0.225 3.747 3.960 0.019 0.000 0.217 143 G C 1.305 175.715 174.900 -0.817 0.000 1.150 143 G CA 0.365 45.194 45.100 -0.452 0.000 0.776 143 G HN 0.155 nan 8.290 nan 0.000 0.542 144 E N 0.707 120.654 120.200 -0.421 0.000 2.106 144 E HA -0.077 4.284 4.350 0.019 0.000 0.192 144 E C 2.477 178.995 176.600 -0.137 0.000 0.984 144 E CA 0.659 56.933 56.400 -0.210 0.000 0.806 144 E CB -0.095 29.601 29.700 -0.007 0.000 0.750 144 E HN 0.395 nan 8.360 nan 0.000 0.458 145 E N 0.902 121.044 120.200 -0.097 0.000 2.106 145 E HA -0.098 4.263 4.350 0.019 0.000 0.192 145 E C 2.270 178.823 176.600 -0.079 0.000 0.984 145 E CA 0.218 56.584 56.400 -0.056 0.000 0.806 145 E CB -0.262 29.425 29.700 -0.021 0.000 0.750 145 E HN 0.252 nan 8.360 nan 0.000 0.458 146 L N 1.089 122.243 121.223 -0.114 0.000 2.056 146 L HA -0.168 4.183 4.340 0.019 0.000 0.207 146 L C 2.617 179.390 176.870 -0.162 0.000 1.078 146 L CA 1.264 55.995 54.840 -0.182 0.000 0.749 146 L CB -0.217 41.668 42.059 -0.291 0.000 0.901 146 L HN 0.104 nan 8.230 nan 0.000 0.433 147 K N 0.383 120.680 120.400 -0.172 0.000 2.034 147 K HA -0.273 4.059 4.320 0.019 0.000 0.214 147 K C 2.063 178.638 176.600 -0.041 0.000 1.051 147 K CA 1.922 58.163 56.287 -0.077 0.000 0.931 147 K CB -0.027 32.449 32.500 -0.040 0.000 0.715 147 K HN 0.301 nan 8.250 nan 0.000 0.446 148 K N 0.370 120.741 120.400 -0.048 0.000 2.057 148 K HA -0.159 4.172 4.320 0.019 0.000 0.207 148 K C 2.202 178.781 176.600 -0.035 0.000 1.049 148 K CA 1.155 57.424 56.287 -0.029 0.000 0.931 148 K CB -0.248 32.236 32.500 -0.026 0.000 0.714 148 K HN 0.110 nan 8.250 nan 0.000 0.440 149 L N 1.901 123.092 121.223 -0.054 0.000 2.042 149 L HA -0.143 4.208 4.340 0.019 0.000 0.210 149 L C 1.972 178.810 176.870 -0.052 0.000 1.076 149 L CA 1.569 56.374 54.840 -0.058 0.000 0.749 149 L CB -0.270 41.740 42.059 -0.081 0.000 0.893 149 L HN 0.248 nan 8.230 nan 0.000 0.432 150 I N -4.458 116.078 120.570 -0.055 0.000 3.793 150 I HA 0.380 4.562 4.170 0.019 0.000 0.315 150 I C 1.402 177.509 176.117 -0.017 0.000 1.275 150 I CA 0.539 61.815 61.300 -0.039 0.000 1.214 150 I CB -0.554 37.419 38.000 -0.045 0.000 1.018 150 I HN 0.305 nan 8.210 nan 0.000 0.439 151 G N 1.832 110.624 108.800 -0.013 0.000 2.147 151 G HA2 -0.237 3.735 3.960 0.019 0.000 0.244 151 G HA3 -0.237 3.735 3.960 0.019 0.000 0.244 151 G C 0.386 175.293 174.900 0.012 0.000 1.005 151 G CA 0.056 45.156 45.100 -0.000 0.000 0.713 151 G HN 0.949 nan 8.290 nan 0.000 0.515 152 A N 0.616 123.446 122.820 0.017 0.000 2.450 152 A HA 0.654 4.986 4.320 0.019 0.000 0.255 152 A C 0.135 177.740 177.584 0.036 0.000 1.096 152 A CA -0.339 51.718 52.037 0.034 0.000 0.778 152 A CB 0.575 19.605 19.000 0.051 0.000 1.031 152 A HN 0.173 nan 8.150 nan 0.000 0.494 153 P HA 0.034 nan 4.420 nan 0.000 0.223 153 P C 0.299 177.621 177.300 0.036 0.000 1.151 153 P CA 1.710 64.827 63.100 0.027 0.000 0.787 153 P CB 0.192 31.902 31.700 0.017 0.000 0.788 154 A N -0.880 121.969 122.820 0.048 0.000 2.475 154 A HA 0.608 4.939 4.320 0.019 0.000 0.301 154 A C -1.952 175.713 177.584 0.135 0.000 1.059 154 A CA -0.519 51.552 52.037 0.058 0.000 0.710 154 A CB 1.346 20.348 19.000 0.003 0.000 1.288 154 A HN 0.010 nan 8.150 nan 0.000 0.408 155 Y N 2.912 123.209 120.300 -0.004 0.000 2.354 155 Y HA 0.692 5.239 4.550 -0.005 0.000 0.330 155 Y C -1.418 174.474 175.900 -0.013 0.000 1.011 155 Y CA -1.397 56.711 58.100 0.014 0.000 1.099 155 Y CB 1.201 39.695 38.460 0.056 0.000 1.179 155 Y HN 0.572 nan 8.280 nan 0.000 0.442 156 I N 5.674 125.909 120.570 -0.559 0.000 2.545 156 I HA 0.373 4.555 4.170 0.019 0.000 0.292 156 I C -0.798 174.885 176.117 -0.723 0.000 1.040 156 I CA -0.885 60.090 61.300 -0.543 0.000 1.068 156 I CB 2.227 40.033 38.000 -0.323 0.000 1.251 156 I HN 0.645 nan 8.210 nan 0.000 0.424 157 E N 3.740 123.585 120.200 -0.592 0.000 2.204 157 E HA 0.571 4.932 4.350 0.019 0.000 0.276 157 E C -1.119 175.322 176.600 -0.265 0.000 0.974 157 E CA -0.470 55.683 56.400 -0.412 0.000 0.815 157 E CB 2.709 32.240 29.700 -0.282 0.000 1.119 157 E HN 0.577 nan 8.360 nan 0.000 0.393 158 C N 1.655 120.817 119.300 -0.230 0.000 3.285 158 C HA 0.597 5.068 4.460 0.019 0.000 0.325 158 C C -1.322 173.577 174.990 -0.151 0.000 1.304 158 C CA -0.397 58.517 59.018 -0.173 0.000 1.319 158 C CB 1.785 29.422 27.740 -0.172 0.000 1.640 158 C HN 0.697 nan 8.230 nan 0.000 0.477 159 S N 2.069 117.695 115.700 -0.123 0.000 2.707 159 S HA 0.451 4.933 4.470 0.019 0.000 0.303 159 S C 0.596 175.133 174.600 -0.105 0.000 1.132 159 S CA -0.163 57.956 58.200 -0.136 0.000 1.046 159 S CB 1.554 64.656 63.200 -0.163 0.000 1.004 159 S HN 0.829 nan 8.310 nan 0.000 0.483 160 S N 4.120 119.785 115.700 -0.059 0.000 2.423 160 S HA -0.069 4.412 4.470 0.019 0.000 0.231 160 S C 1.774 176.316 174.600 -0.096 0.000 1.014 160 S CA 1.006 59.234 58.200 0.048 0.000 0.965 160 S CB -0.136 63.205 63.200 0.235 0.000 0.785 160 S HN 0.803 nan 8.310 nan 0.000 0.495 161 K N 1.515 121.610 120.400 -0.509 0.000 2.025 161 K HA -0.072 4.259 4.320 0.019 0.000 0.207 161 K C 2.186 178.521 176.600 -0.440 0.000 1.049 161 K CA 1.621 57.301 56.287 -1.012 0.000 0.933 161 K CB -0.169 31.661 32.500 -1.117 0.000 0.714 161 K HN 0.436 nan 8.250 nan 0.000 0.438 162 S N -0.580 114.956 115.700 -0.273 0.000 2.524 162 S HA 0.013 4.495 4.470 0.019 0.000 0.216 162 S C 0.471 175.017 174.600 -0.090 0.000 0.987 162 S CA 0.133 58.240 58.200 -0.156 0.000 0.909 162 S CB 0.329 63.449 63.200 -0.133 0.000 0.781 162 S HN 0.366 nan 8.310 nan 0.000 0.521 163 Q N -0.344 119.411 119.800 -0.075 0.000 2.324 163 Q HA -0.232 4.120 4.340 0.019 0.000 0.200 163 Q C -0.079 175.911 176.000 -0.017 0.000 0.645 163 Q CA 1.462 57.255 55.803 -0.016 0.000 1.377 163 Q CB -2.152 26.593 28.738 0.010 0.000 1.486 163 Q HN 0.907 nan 8.270 nan 0.000 0.796 164 E N 1.369 121.541 120.200 -0.047 0.000 2.558 164 E HA -0.038 4.324 4.350 0.019 0.000 0.255 164 E C 0.398 176.967 176.600 -0.051 0.000 0.968 164 E CA 0.588 56.960 56.400 -0.047 0.000 0.939 164 E CB 0.216 29.878 29.700 -0.063 0.000 0.921 164 E HN 0.186 nan 8.360 nan 0.000 0.477 165 N N 2.066 120.743 118.700 -0.038 0.000 2.900 165 N HA -0.227 4.524 4.740 0.019 0.000 0.240 165 N C 0.831 176.317 175.510 -0.040 0.000 0.953 165 N CA 0.976 53.995 53.050 -0.052 0.000 0.950 165 N CB -1.369 37.059 38.487 -0.098 0.000 1.102 165 N HN 0.301 nan 8.380 nan 0.000 0.593 166 V N 0.670 120.589 119.914 0.010 0.000 2.343 166 V HA -0.223 3.909 4.120 0.019 0.000 0.247 166 V C 2.461 178.650 176.094 0.158 0.000 1.051 166 V CA 2.314 64.658 62.300 0.073 0.000 1.036 166 V CB -0.327 31.579 31.823 0.139 0.000 0.654 166 V HN 0.398 nan 8.190 nan 0.000 0.451 167 K N 0.100 120.618 120.400 0.196 0.000 2.103 167 K HA -0.168 4.163 4.320 0.019 0.000 0.207 167 K C 2.144 178.809 176.600 0.108 0.000 1.048 167 K CA 1.541 57.982 56.287 0.257 0.000 0.930 167 K CB -0.608 32.013 32.500 0.202 0.000 0.716 167 K HN 0.526 nan 8.250 nan 0.000 0.444 168 G N 0.319 109.130 108.800 0.018 0.000 2.442 168 G HA2 -0.225 3.747 3.960 0.019 0.000 0.219 168 G HA3 -0.225 3.747 3.960 0.019 0.000 0.219 168 G C 1.447 176.267 174.900 -0.133 0.000 1.141 168 G CA 0.954 46.026 45.100 -0.048 0.000 0.763 168 G HN 0.193 nan 8.290 nan 0.000 0.554 169 V N 0.246 120.022 119.914 -0.230 0.000 2.287 169 V HA -0.170 3.961 4.120 0.019 0.000 0.248 169 V C 2.475 178.222 176.094 -0.579 0.000 1.053 169 V CA 1.865 63.874 62.300 -0.483 0.000 1.027 169 V CB -0.603 30.773 31.823 -0.745 0.000 0.646 169 V HN 0.378 nan 8.190 nan 0.000 0.447 170 F N 0.656 120.397 119.950 -0.347 0.000 2.416 170 F HA 0.061 4.608 4.527 0.033 0.000 0.296 170 F C 2.469 178.157 175.800 -0.187 0.000 1.099 170 F CA 1.063 58.825 58.000 -0.397 0.000 1.427 170 F CB -1.123 37.294 39.000 -0.972 0.000 1.079 170 F HN 0.286 nan 8.300 nan 0.000 0.536 171 D N 0.470 120.874 120.400 0.006 0.000 2.144 171 D HA -0.062 4.589 4.640 0.019 0.000 0.199 171 D C 2.251 178.540 176.300 -0.019 0.000 0.984 171 D CA 1.282 55.296 54.000 0.024 0.000 0.834 171 D CB -0.699 40.122 40.800 0.035 0.000 0.955 171 D HN 0.310 nan 8.370 nan 0.000 0.465 172 A N 0.588 123.366 122.820 -0.070 0.000 1.877 172 A HA 0.278 4.609 4.320 0.019 0.000 0.216 172 A C 2.823 180.368 177.584 -0.065 0.000 1.186 172 A CA 2.613 54.607 52.037 -0.071 0.000 0.620 172 A CB -0.877 18.061 19.000 -0.103 0.000 0.822 172 A HN 0.978 nan 8.150 nan 0.000 0.443 173 A N 0.064 122.824 122.820 -0.100 0.000 1.892 173 A HA -0.161 4.170 4.320 0.019 0.000 0.218 173 A C 2.131 179.701 177.584 -0.022 0.000 1.188 173 A CA 1.775 53.767 52.037 -0.074 0.000 0.631 173 A CB -0.688 18.256 19.000 -0.092 0.000 0.822 173 A HN 0.535 nan 8.150 nan 0.000 0.447 174 I N -0.781 119.792 120.570 0.006 0.000 2.353 174 I HA -0.220 3.962 4.170 0.019 0.000 0.248 174 I C 3.209 179.332 176.117 0.010 0.000 1.119 174 I CA 1.179 62.492 61.300 0.022 0.000 1.417 174 I CB -0.561 37.468 38.000 0.047 0.000 1.078 174 I HN 0.440 nan 8.210 nan 0.000 0.421 175 R N 0.964 121.466 120.500 0.004 0.000 2.091 175 R HA -0.137 4.214 4.340 0.019 0.000 0.238 175 R C 2.333 178.631 176.300 -0.003 0.000 1.136 175 R CA 1.967 58.068 56.100 0.002 0.000 0.959 175 R CB -2.045 28.255 30.300 -0.001 0.000 0.856 175 R HN 0.507 nan 8.270 nan 0.000 0.437 176 V N -0.379 119.529 119.914 -0.009 0.000 2.809 176 V HA -0.087 4.045 4.120 0.019 0.000 0.256 176 V C 2.242 178.330 176.094 -0.010 0.000 1.080 176 V CA 1.907 64.201 62.300 -0.009 0.000 1.102 176 V CB -0.188 31.628 31.823 -0.012 0.000 0.705 176 V HN 0.555 nan 8.190 nan 0.000 0.475 177 V N -1.820 118.087 119.914 -0.012 0.000 2.672 177 V HA 0.314 4.446 4.120 0.019 0.000 0.242 177 V C 1.385 177.475 176.094 -0.006 0.000 1.059 177 V CA 0.102 62.394 62.300 -0.014 0.000 1.081 177 V CB -0.625 31.184 31.823 -0.022 0.000 0.752 177 V HN 0.375 nan 8.190 nan 0.000 0.472 178 L N 2.157 123.380 121.223 0.000 0.000 2.485 178 L HA 0.377 4.729 4.340 0.019 0.000 0.275 178 L C 0.995 177.867 176.870 0.003 0.000 1.207 178 L CA 0.844 55.686 54.840 0.004 0.000 0.855 178 L CB 0.258 42.323 42.059 0.010 0.000 1.114 178 L HN 0.615 nan 8.230 nan 0.000 0.485 179 Q N 4.486 124.288 119.800 0.004 0.000 2.311 179 Q HA 0.312 4.663 4.340 0.019 0.000 0.272 179 Q C -2.047 173.956 176.000 0.005 0.000 1.012 179 Q CA -1.160 54.645 55.803 0.004 0.000 0.891 179 Q CB -0.924 27.816 28.738 0.004 0.000 1.201 179 Q HN 0.464 nan 8.270 nan 0.000 0.391 180 P HA 0.000 nan 4.420 nan 0.000 0.216 180 P CA 0.000 63.102 63.100 0.004 0.000 0.800 180 P CB 0.000 31.703 31.700 0.004 0.000 0.726