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 1iyh_1_A DATA FIRST_RESID 2 DATA SEQUENCE PNYKLTYFNM RGRAEIIRYI FAYLDIQYED HRIEQADWPE IKSTLPFGKI DATA SEQUENCE PILEVDGLTL HQSLAIARYL TKNTDLAGNT EMEQCHVDAI VDTLDDFMSC DATA SEQUENCE FPWAEKKQDV KEQMFNELLT YNAPHLMQDL DTYLGGREWL IGMSVTWADF DATA SEQUENCE YWEICSTTLL VFKPDLLDNH PRLVTLRKKV QAIPAVANWI KRRPQTKL 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.070 177.300 -0.383 0.000 1.155 2 P CA 0.000 62.937 63.100 -0.272 0.000 0.800 2 P CB 0.000 31.472 31.700 -0.380 0.000 0.726 3 N N 0.394 118.910 118.700 -0.306 0.000 2.434 3 N HA 0.387 5.127 4.740 0.000 0.000 0.272 3 N C -1.069 174.289 175.510 -0.253 0.000 1.040 3 N CA -0.283 52.645 53.050 -0.204 0.000 0.956 3 N CB 0.771 39.201 38.487 -0.095 0.000 1.108 3 N HN 0.304 nan 8.380 nan 0.000 0.481 4 Y N 1.121 121.436 120.300 0.025 0.000 2.393 4 Y HA 0.336 4.886 4.550 0.000 0.000 0.341 4 Y C 0.075 176.012 175.900 0.061 0.000 0.988 4 Y CA -0.838 57.296 58.100 0.057 0.000 1.078 4 Y CB 1.843 40.316 38.460 0.021 0.000 1.203 4 Y HN 0.280 nan 8.280 nan 0.000 0.453 5 K N 3.953 124.516 120.400 0.272 0.000 2.613 5 K HA 0.439 4.759 4.320 0.000 0.000 0.248 5 K C -2.136 174.616 176.600 0.253 0.000 0.959 5 K CA -0.797 55.617 56.287 0.212 0.000 0.855 5 K CB 1.147 33.717 32.500 0.116 0.000 1.143 5 K HN 0.635 nan 8.250 nan 0.000 0.437 6 L N 3.418 124.829 121.223 0.314 0.000 2.275 6 L HA 0.482 4.822 4.340 0.000 0.000 0.288 6 L C -1.049 175.999 176.870 0.297 0.000 1.046 6 L CA 0.527 55.545 54.840 0.296 0.000 0.805 6 L CB 1.726 43.987 42.059 0.338 0.000 1.193 6 L HN 0.590 nan 8.230 nan 0.000 0.426 7 T N 5.323 120.030 114.554 0.255 0.000 2.792 7 T HA 0.571 4.921 4.350 0.000 0.000 0.280 7 T C -1.500 173.342 174.700 0.237 0.000 0.990 7 T CA -0.140 62.111 62.100 0.253 0.000 0.960 7 T CB 0.770 69.789 68.868 0.251 0.000 0.939 7 T HN 0.552 nan 8.240 nan 0.000 0.439 8 Y N 1.821 122.101 120.300 -0.033 0.000 2.788 8 Y HA 0.566 5.116 4.550 0.000 0.000 0.335 8 Y C -1.538 174.253 175.900 -0.181 0.000 1.287 8 Y CA -2.114 55.905 58.100 -0.134 0.000 1.068 8 Y CB 0.820 39.280 38.460 0.001 0.000 1.340 8 Y HN 0.604 nan 8.280 nan 0.000 0.449 9 F N 1.404 120.927 119.950 -0.710 0.000 2.390 9 F HA 0.188 4.715 4.527 0.000 0.000 0.307 9 F C 0.763 176.464 175.800 -0.164 0.000 1.227 9 F CA -0.256 57.468 58.000 -0.461 0.000 1.179 9 F CB 0.329 38.945 39.000 -0.640 0.000 1.280 9 F HN 0.467 nan 8.300 nan 0.000 0.548 10 N N 2.722 121.501 118.700 0.132 0.000 2.807 10 N HA 0.267 5.007 4.740 0.000 0.000 0.259 10 N C -1.285 174.291 175.510 0.109 0.000 1.149 10 N CA -0.056 53.063 53.050 0.116 0.000 1.042 10 N CB -0.377 38.151 38.487 0.069 0.000 1.367 10 N HN 0.583 nan 8.380 nan 0.000 0.516 11 M N -0.661 119.054 119.600 0.192 0.000 2.895 11 M HA 0.380 4.860 4.480 0.000 0.000 0.271 11 M C -0.255 176.214 176.300 0.282 0.000 1.174 11 M CA -0.948 54.457 55.300 0.176 0.000 0.816 11 M CB 1.555 34.218 32.600 0.105 0.000 1.647 11 M HN -0.117 nan 8.290 nan 0.000 0.506 12 R N 0.983 121.596 120.500 0.189 0.000 2.070 12 R HA 0.240 4.580 4.340 0.000 0.000 0.227 12 R C 1.368 177.752 176.300 0.140 0.000 1.147 12 R CA 1.876 58.078 56.100 0.170 0.000 0.924 12 R CB -0.923 29.433 30.300 0.092 0.000 0.827 12 R HN 1.034 nan 8.270 nan 0.000 0.431 13 G N 1.013 109.863 108.800 0.084 0.000 2.632 13 G HA2 -0.401 3.559 3.960 0.000 0.000 0.322 13 G HA3 -0.401 3.559 3.960 0.000 0.000 0.322 13 G C 0.449 175.285 174.900 -0.108 0.000 1.326 13 G CA 0.905 46.024 45.100 0.032 0.000 0.986 13 G HN 0.433 nan 8.290 nan 0.000 0.541 14 R N 0.823 121.204 120.500 -0.197 0.000 2.313 14 R HA 0.333 4.673 4.340 0.000 0.000 0.199 14 R C 2.554 178.595 176.300 -0.432 0.000 0.958 14 R CA 0.907 56.858 56.100 -0.248 0.000 1.047 14 R CB -0.127 30.095 30.300 -0.130 0.000 0.955 14 R HN 0.527 nan 8.270 nan 0.000 0.481 15 A N 0.479 122.864 122.820 -0.724 0.000 2.169 15 A HA -0.021 4.299 4.320 0.000 0.000 0.210 15 A C 1.791 179.263 177.584 -0.185 0.000 1.168 15 A CA 0.249 51.984 52.037 -0.504 0.000 0.813 15 A CB 0.160 18.801 19.000 -0.598 0.000 0.861 15 A HN 0.089 nan 8.150 nan 0.000 0.481 16 E N 0.292 120.427 120.200 -0.108 0.000 2.118 16 E HA -0.199 4.151 4.350 0.000 0.000 0.195 16 E C 1.571 178.100 176.600 -0.118 0.000 0.992 16 E CA 1.348 57.742 56.400 -0.010 0.000 0.804 16 E CB -0.338 29.343 29.700 -0.031 0.000 0.741 16 E HN 0.512 nan 8.360 nan 0.000 0.458 17 I N 0.120 120.623 120.570 -0.112 0.000 2.286 17 I HA -0.193 3.977 4.170 0.000 0.000 0.248 17 I C 1.861 177.920 176.117 -0.098 0.000 1.115 17 I CA 1.205 62.479 61.300 -0.044 0.000 1.392 17 I CB -0.138 37.950 38.000 0.148 0.000 1.065 17 I HN 0.193 nan 8.210 nan 0.000 0.418 18 I N 0.036 120.486 120.570 -0.200 0.000 2.252 18 I HA -0.250 3.920 4.170 0.000 0.000 0.245 18 I C 2.548 178.412 176.117 -0.423 0.000 1.102 18 I CA 1.074 62.139 61.300 -0.392 0.000 1.385 18 I CB -0.481 37.298 38.000 -0.368 0.000 1.064 18 I HN 0.137 nan 8.210 nan 0.000 0.414 19 R N -0.306 120.062 120.500 -0.221 0.000 2.096 19 R HA -0.184 4.157 4.340 0.000 0.000 0.235 19 R C 2.337 178.459 176.300 -0.297 0.000 1.127 19 R CA 1.430 57.364 56.100 -0.276 0.000 0.968 19 R CB -0.479 29.731 30.300 -0.149 0.000 0.861 19 R HN 0.286 nan 8.270 nan 0.000 0.440 20 Y N 1.061 121.174 120.300 -0.312 0.000 2.181 20 Y HA -0.129 4.421 4.550 0.000 0.000 0.288 20 Y C 2.208 178.012 175.900 -0.160 0.000 1.146 20 Y CA 0.683 58.617 58.100 -0.277 0.000 1.164 20 Y CB -0.421 37.871 38.460 -0.280 0.000 0.982 20 Y HN -0.035 nan 8.280 nan 0.000 0.515 21 I N -1.445 119.159 120.570 0.057 0.000 2.179 21 I HA -0.355 3.815 4.170 0.000 0.000 0.242 21 I C 2.152 178.242 176.117 -0.045 0.000 1.088 21 I CA 1.488 62.803 61.300 0.025 0.000 1.357 21 I CB -0.613 37.237 38.000 -0.251 0.000 1.051 21 I HN 0.091 nan 8.210 nan 0.000 0.409 22 F N 0.757 120.570 119.950 -0.227 0.000 2.126 22 F HA -0.295 4.232 4.527 0.000 0.000 0.299 22 F C 2.659 178.392 175.800 -0.111 0.000 1.096 22 F CA 0.929 58.767 58.000 -0.270 0.000 1.255 22 F CB -0.365 38.276 39.000 -0.598 0.000 0.997 22 F HN 0.060 nan 8.300 nan 0.000 0.479 23 A N -0.518 122.332 122.820 0.049 0.000 1.858 23 A HA -0.284 4.036 4.320 0.000 0.000 0.216 23 A C 1.918 179.555 177.584 0.089 0.000 1.190 23 A CA 1.622 53.672 52.037 0.022 0.000 0.617 23 A CB -1.455 17.479 19.000 -0.109 0.000 0.827 23 A HN 0.498 nan 8.150 nan 0.000 0.443 24 Y N 0.494 120.802 120.300 0.013 0.000 2.165 24 Y HA -0.125 4.425 4.550 0.000 0.000 0.286 24 Y C 1.791 177.737 175.900 0.076 0.000 1.155 24 Y CA 1.935 60.087 58.100 0.085 0.000 1.164 24 Y CB -0.163 38.447 38.460 0.251 0.000 0.978 24 Y HN 0.204 nan 8.280 nan 0.000 0.513 25 L N 0.198 121.517 121.223 0.160 0.000 2.599 25 L HA -0.011 4.329 4.340 0.000 0.000 0.230 25 L C 0.412 177.301 176.870 0.031 0.000 1.141 25 L CA 0.852 55.731 54.840 0.066 0.000 0.877 25 L CB -0.502 41.618 42.059 0.102 0.000 1.009 25 L HN 0.183 nan 8.230 nan 0.000 0.447 26 D N 1.497 121.918 120.400 0.035 0.000 2.697 26 D HA -0.226 4.414 4.640 0.000 0.000 0.238 26 D C -0.377 175.963 176.300 0.066 0.000 1.152 26 D CA 0.633 54.655 54.000 0.035 0.000 0.666 26 D CB -1.007 39.789 40.800 -0.006 0.000 1.037 26 D HN 0.268 nan 8.370 nan 0.000 0.423 27 I N 1.375 122.012 120.570 0.113 0.000 2.404 27 I HA 0.182 4.352 4.170 0.000 0.000 0.293 27 I C 0.769 176.919 176.117 0.056 0.000 0.992 27 I CA -1.029 60.340 61.300 0.115 0.000 1.149 27 I CB 1.578 39.698 38.000 0.200 0.000 1.315 27 I HN -0.095 nan 8.210 nan 0.000 0.446 28 Q N 5.910 125.734 119.800 0.040 0.000 2.340 28 Q HA 0.341 4.681 4.340 0.000 0.000 0.249 28 Q C -1.051 174.930 176.000 -0.031 0.000 0.957 28 Q CA 0.063 55.859 55.803 -0.011 0.000 0.882 28 Q CB 1.483 30.214 28.738 -0.011 0.000 1.235 28 Q HN 0.625 nan 8.270 nan 0.000 0.439 29 Y N -2.719 117.396 120.300 -0.309 0.000 2.677 29 Y HA 0.397 4.947 4.550 0.000 0.000 0.334 29 Y C -1.032 174.765 175.900 -0.172 0.000 1.196 29 Y CA -1.231 56.663 58.100 -0.342 0.000 1.059 29 Y CB 1.221 39.114 38.460 -0.945 0.000 1.315 29 Y HN 0.528 nan 8.280 nan 0.000 0.455 30 E N 1.770 121.939 120.200 -0.051 0.000 2.130 30 E HA 0.122 4.473 4.350 0.000 0.000 0.284 30 E C -1.315 175.319 176.600 0.056 0.000 1.018 30 E CA -0.552 55.807 56.400 -0.067 0.000 0.817 30 E CB 0.647 30.360 29.700 0.022 0.000 1.078 30 E HN 0.648 nan 8.360 nan 0.000 0.396 31 D N 3.757 124.109 120.400 -0.080 0.000 2.522 31 D HA 0.036 4.676 4.640 0.000 0.000 0.218 31 D C -0.974 175.463 176.300 0.229 0.000 1.149 31 D CA -0.341 53.758 54.000 0.165 0.000 0.981 31 D CB -0.159 40.692 40.800 0.084 0.000 1.041 31 D HN 0.407 nan 8.370 nan 0.000 0.518 32 H N 2.891 122.052 119.070 0.151 0.000 2.800 32 H HA 0.331 4.887 4.556 0.000 0.000 0.291 32 H C -0.382 175.033 175.328 0.145 0.000 1.076 32 H CA -0.140 55.982 56.048 0.123 0.000 1.452 32 H CB 0.174 30.000 29.762 0.105 0.000 1.461 32 H HN 0.156 nan 8.280 nan 0.000 0.488 33 R N 6.357 126.764 120.500 -0.155 0.000 2.288 33 R HA 0.292 4.632 4.340 0.000 0.000 0.326 33 R C 0.022 176.161 176.300 -0.269 0.000 0.959 33 R CA -0.727 55.297 56.100 -0.127 0.000 0.834 33 R CB 0.908 31.233 30.300 0.042 0.000 1.157 33 R HN 0.672 nan 8.270 nan 0.000 0.470 34 I N -1.368 119.038 120.570 -0.272 0.000 2.834 34 I HA 0.368 4.538 4.170 0.000 0.000 0.305 34 I C 0.011 176.164 176.117 0.060 0.000 1.008 34 I CA -0.754 60.462 61.300 -0.141 0.000 1.273 34 I CB 0.972 38.926 38.000 -0.075 0.000 1.432 34 I HN 0.267 nan 8.210 nan 0.000 0.557 35 E N 2.564 122.821 120.200 0.096 0.000 2.227 35 E HA 0.200 4.550 4.350 0.000 0.000 0.268 35 E C 0.429 177.136 176.600 0.178 0.000 0.990 35 E CA -0.761 55.707 56.400 0.113 0.000 0.856 35 E CB 1.138 30.882 29.700 0.074 0.000 1.159 35 E HN 0.597 nan 8.360 nan 0.000 0.401 36 Q N 0.748 120.619 119.800 0.117 0.000 2.152 36 Q HA -0.173 4.167 4.340 0.000 0.000 0.206 36 Q C 1.760 177.875 176.000 0.192 0.000 0.985 36 Q CA 1.754 57.635 55.803 0.129 0.000 0.863 36 Q CB -0.326 28.410 28.738 -0.003 0.000 0.904 36 Q HN 0.637 nan 8.270 nan 0.000 0.422 37 A N 1.203 124.102 122.820 0.132 0.000 1.978 37 A HA -0.178 4.142 4.320 0.000 0.000 0.220 37 A C 1.510 179.180 177.584 0.144 0.000 1.170 37 A CA 1.654 53.763 52.037 0.120 0.000 0.636 37 A CB -0.191 18.857 19.000 0.080 0.000 0.810 37 A HN 0.240 nan 8.150 nan 0.000 0.448 38 D N -2.047 118.457 120.400 0.173 0.000 2.349 38 D HA -0.039 4.601 4.640 0.000 0.000 0.214 38 D C 1.346 177.775 176.300 0.216 0.000 1.063 38 D CA -0.252 53.844 54.000 0.160 0.000 0.847 38 D CB -0.249 40.634 40.800 0.139 0.000 0.933 38 D HN 0.776 nan 8.370 nan 0.000 0.513 39 W N 2.345 123.696 121.300 0.086 0.000 2.318 39 W HA -0.147 4.513 4.660 0.000 0.000 0.313 39 W C -1.308 175.248 176.519 0.062 0.000 1.221 39 W CA 1.001 58.405 57.345 0.097 0.000 1.266 39 W CB -0.934 28.629 29.460 0.172 0.000 1.150 39 W HN 0.013 nan 8.180 nan 0.000 0.496 40 P HA -0.247 nan 4.420 nan 0.000 0.216 40 P C 1.422 178.576 177.300 -0.244 0.000 1.150 40 P CA 2.543 65.495 63.100 -0.246 0.000 0.843 40 P CB -0.404 31.259 31.700 -0.061 0.000 0.787 41 E N -0.662 119.461 120.200 -0.127 0.000 2.046 41 E HA -0.133 4.217 4.350 0.000 0.000 0.190 41 E C 1.902 178.422 176.600 -0.133 0.000 0.982 41 E CA 0.872 57.213 56.400 -0.099 0.000 0.800 41 E CB -0.283 29.401 29.700 -0.026 0.000 0.756 41 E HN -0.023 nan 8.360 nan 0.000 0.449 42 I N 1.879 122.378 120.570 -0.119 0.000 2.163 42 I HA -0.273 3.897 4.170 0.000 0.000 0.243 42 I C 2.564 178.516 176.117 -0.275 0.000 1.085 42 I CA 1.435 62.673 61.300 -0.103 0.000 1.347 42 I CB -1.169 36.856 38.000 0.042 0.000 1.044 42 I HN 0.209 nan 8.210 nan 0.000 0.408 43 K N 1.394 121.404 120.400 -0.650 0.000 2.074 43 K HA -0.205 4.115 4.320 0.000 0.000 0.209 43 K C 2.093 178.461 176.600 -0.385 0.000 1.048 43 K CA 2.064 57.876 56.287 -0.792 0.000 0.926 43 K CB -0.051 31.651 32.500 -1.330 0.000 0.713 43 K HN 0.404 nan 8.250 nan 0.000 0.444 44 S N -0.568 114.951 115.700 -0.301 0.000 2.584 44 S HA -0.092 4.378 4.470 0.000 0.000 0.240 44 S C 1.550 176.062 174.600 -0.147 0.000 0.975 44 S CA 1.288 59.373 58.200 -0.192 0.000 0.949 44 S CB -0.368 62.740 63.200 -0.152 0.000 0.761 44 S HN 0.534 nan 8.310 nan 0.000 0.536 45 T N -1.030 113.439 114.554 -0.141 0.000 3.001 45 T HA 0.403 4.753 4.350 0.000 0.000 0.251 45 T C 0.407 175.052 174.700 -0.093 0.000 1.040 45 T CA -0.539 61.502 62.100 -0.098 0.000 0.985 45 T CB -0.429 68.401 68.868 -0.064 0.000 1.011 45 T HN 0.341 nan 8.240 nan 0.000 0.509 46 L N 2.930 124.090 121.223 -0.105 0.000 2.380 46 L HA 0.329 4.669 4.340 0.000 0.000 0.273 46 L C -0.802 175.976 176.870 -0.155 0.000 1.138 46 L CA -2.046 52.749 54.840 -0.075 0.000 0.832 46 L CB 0.561 42.611 42.059 -0.015 0.000 1.124 46 L HN -0.023 nan 8.230 nan 0.000 0.454 47 P HA -0.170 nan 4.420 nan 0.000 0.216 47 P C 0.629 177.467 177.300 -0.771 0.000 1.150 47 P CA 1.668 64.489 63.100 -0.466 0.000 0.837 47 P CB 0.158 31.591 31.700 -0.445 0.000 0.786 48 F N -1.637 118.206 119.950 -0.178 0.000 2.814 48 F HA 0.458 4.985 4.527 0.000 0.000 0.326 48 F C 1.406 177.208 175.800 0.003 0.000 1.159 48 F CA 0.059 58.007 58.000 -0.086 0.000 1.234 48 F CB 0.236 39.181 39.000 -0.092 0.000 1.016 48 F HN -0.017 nan 8.300 nan 0.000 0.510 49 G N 0.777 109.625 108.800 0.080 0.000 2.168 49 G HA2 -0.266 3.694 3.960 0.000 0.000 0.257 49 G HA3 -0.266 3.694 3.960 0.000 0.000 0.257 49 G C 0.143 175.218 174.900 0.292 0.000 0.997 49 G CA 0.184 45.352 45.100 0.114 0.000 0.708 49 G HN 0.154 nan 8.290 nan 0.000 0.520 50 K N -0.086 120.489 120.400 0.291 0.000 2.385 50 K HA 0.752 5.072 4.320 0.000 0.000 0.248 50 K C 0.505 177.289 176.600 0.305 0.000 0.955 50 K CA -0.807 55.685 56.287 0.342 0.000 0.816 50 K CB 2.278 34.946 32.500 0.280 0.000 1.250 50 K HN 0.525 nan 8.250 nan 0.000 0.434 51 I N -1.241 119.502 120.570 0.288 0.000 2.910 51 I HA 0.612 4.782 4.170 0.000 0.000 0.310 51 I C -2.316 173.991 176.117 0.316 0.000 1.043 51 I CA -2.541 58.916 61.300 0.263 0.000 1.053 51 I CB 1.982 40.075 38.000 0.155 0.000 1.242 51 I HN 0.289 nan 8.210 nan 0.000 0.452 52 P HA 0.401 nan 4.420 nan 0.000 0.276 52 P C -0.940 176.453 177.300 0.154 0.000 1.252 52 P CA -0.147 63.065 63.100 0.186 0.000 0.802 52 P CB 1.529 33.209 31.700 -0.033 0.000 1.035 53 I N -1.690 118.974 120.570 0.157 0.000 2.828 53 I HA 0.656 4.826 4.170 0.000 0.000 0.302 53 I C -1.354 174.843 176.117 0.134 0.000 1.101 53 I CA -1.537 59.853 61.300 0.150 0.000 1.031 53 I CB 2.243 40.334 38.000 0.150 0.000 1.231 53 I HN 0.090 nan 8.210 nan 0.000 0.427 54 L N 3.433 124.728 121.223 0.119 0.000 2.372 54 L HA 0.526 4.866 4.340 0.000 0.000 0.274 54 L C -0.757 176.199 176.870 0.144 0.000 0.988 54 L CA 0.093 55.023 54.840 0.151 0.000 0.833 54 L CB 1.693 43.834 42.059 0.137 0.000 1.236 54 L HN 0.674 nan 8.230 nan 0.000 0.410 55 E N 3.942 124.236 120.200 0.157 0.000 2.200 55 E HA 0.482 4.832 4.350 0.000 0.000 0.283 55 E C -1.152 175.524 176.600 0.127 0.000 1.015 55 E CA -0.498 55.967 56.400 0.108 0.000 0.819 55 E CB 1.826 31.573 29.700 0.078 0.000 1.081 55 E HN 0.406 nan 8.360 nan 0.000 0.397 56 V N 4.060 124.012 119.914 0.063 0.000 2.376 56 V HA 0.072 4.192 4.120 0.000 0.000 0.287 56 V C -0.496 175.563 176.094 -0.058 0.000 1.015 56 V CA -0.805 61.495 62.300 0.000 0.000 0.834 56 V CB 1.318 33.172 31.823 0.051 0.000 1.001 56 V HN 0.755 nan 8.190 nan 0.000 0.428 57 D N 4.565 124.904 120.400 -0.102 0.000 2.686 57 D HA -0.193 4.447 4.640 0.000 0.000 0.235 57 D C 1.374 177.648 176.300 -0.043 0.000 1.160 57 D CA 1.939 55.892 54.000 -0.078 0.000 0.645 57 D CB -1.018 39.733 40.800 -0.082 0.000 1.039 57 D HN 1.377 nan 8.370 nan 0.000 0.423 58 G N -1.740 107.043 108.800 -0.029 0.000 2.199 58 G HA2 -0.310 3.650 3.960 0.000 0.000 0.254 58 G HA3 -0.310 3.650 3.960 0.000 0.000 0.254 58 G C 0.304 175.196 174.900 -0.013 0.000 0.982 58 G CA 0.367 45.455 45.100 -0.020 0.000 0.632 58 G HN 0.499 nan 8.290 nan 0.000 0.529 59 L N 1.206 122.421 121.223 -0.013 0.000 2.325 59 L HA 0.618 4.958 4.340 0.000 0.000 0.278 59 L C 0.161 177.032 176.870 0.003 0.000 1.023 59 L CA -0.815 54.019 54.840 -0.010 0.000 0.811 59 L CB 2.069 44.115 42.059 -0.021 0.000 1.249 59 L HN 0.048 nan 8.230 nan 0.000 0.431 60 T N 3.926 118.488 114.554 0.013 0.000 2.767 60 T HA 0.557 4.907 4.350 0.000 0.000 0.288 60 T C -0.111 174.625 174.700 0.059 0.000 0.963 60 T CA -0.341 61.783 62.100 0.040 0.000 1.019 60 T CB 0.768 69.662 68.868 0.042 0.000 0.923 60 T HN 0.257 nan 8.240 nan 0.000 0.468 61 L N 4.858 126.115 121.223 0.056 0.000 2.334 61 L HA 0.635 4.975 4.340 0.000 0.000 0.273 61 L C 0.371 177.325 176.870 0.139 0.000 1.013 61 L CA -1.117 53.745 54.840 0.038 0.000 0.816 61 L CB 1.316 43.316 42.059 -0.098 0.000 1.278 61 L HN 0.761 nan 8.230 nan 0.000 0.431 62 H N 1.653 120.734 119.070 0.018 0.000 2.908 62 H HA 0.490 5.046 4.556 0.000 0.000 0.350 62 H C -1.394 173.944 175.328 0.016 0.000 1.217 62 H CA -0.880 55.198 56.048 0.050 0.000 1.168 62 H CB 1.841 31.679 29.762 0.126 0.000 1.891 62 H HN 0.505 nan 8.280 nan 0.000 0.566 63 Q N 0.658 120.470 119.800 0.021 0.000 2.334 63 Q HA -0.141 4.200 4.340 0.000 0.000 0.295 63 Q C 1.185 177.134 176.000 -0.085 0.000 1.179 63 Q CA 0.794 56.558 55.803 -0.065 0.000 0.704 63 Q CB -1.033 27.576 28.738 -0.215 0.000 0.828 63 Q HN 1.046 nan 8.270 nan 0.000 0.317 64 S N 1.693 117.359 115.700 -0.057 0.000 2.372 64 S HA -0.212 4.258 4.470 0.000 0.000 0.227 64 S C 1.669 176.185 174.600 -0.140 0.000 1.044 64 S CA 1.798 59.937 58.200 -0.103 0.000 1.050 64 S CB -0.130 63.014 63.200 -0.094 0.000 0.901 64 S HN 0.624 nan 8.310 nan 0.000 0.447 65 L N 1.123 122.284 121.223 -0.103 0.000 2.156 65 L HA 0.102 4.442 4.340 0.000 0.000 0.208 65 L C 3.178 179.972 176.870 -0.127 0.000 1.095 65 L CA 0.887 55.678 54.840 -0.083 0.000 0.770 65 L CB -0.856 41.202 42.059 -0.002 0.000 0.914 65 L HN 0.483 nan 8.230 nan 0.000 0.439 66 A N 0.589 123.332 122.820 -0.128 0.000 1.898 66 A HA -0.135 4.186 4.320 0.000 0.000 0.216 66 A C 2.209 179.696 177.584 -0.161 0.000 1.181 66 A CA 1.298 53.253 52.037 -0.136 0.000 0.620 66 A CB -0.508 18.388 19.000 -0.174 0.000 0.819 66 A HN 0.317 nan 8.150 nan 0.000 0.442 67 I N -0.249 120.211 120.570 -0.182 0.000 2.202 67 I HA -0.251 3.919 4.170 0.000 0.000 0.242 67 I C 2.969 178.917 176.117 -0.282 0.000 1.091 67 I CA 1.006 62.204 61.300 -0.171 0.000 1.368 67 I CB -0.337 37.565 38.000 -0.164 0.000 1.058 67 I HN 0.342 nan 8.210 nan 0.000 0.410 68 A N 0.705 123.259 122.820 -0.442 0.000 1.908 68 A HA -0.258 4.063 4.320 0.000 0.000 0.218 68 A C 2.440 179.412 177.584 -1.020 0.000 1.181 68 A CA 1.851 53.432 52.037 -0.760 0.000 0.627 68 A CB -0.657 17.813 19.000 -0.883 0.000 0.818 68 A HN 0.349 nan 8.150 nan 0.000 0.445 69 R N -2.064 117.941 120.500 -0.825 0.000 2.075 69 R HA -0.172 4.168 4.340 0.000 0.000 0.232 69 R C 2.094 178.195 176.300 -0.332 0.000 1.126 69 R CA 1.775 57.529 56.100 -0.577 0.000 0.963 69 R CB -0.493 29.700 30.300 -0.179 0.000 0.858 69 R HN 0.631 nan 8.270 nan 0.000 0.435 70 Y N 1.145 121.251 120.300 -0.324 0.000 2.128 70 Y HA -0.199 4.351 4.550 0.000 0.000 0.284 70 Y C 1.748 177.509 175.900 -0.232 0.000 1.154 70 Y CA 1.756 59.727 58.100 -0.216 0.000 1.149 70 Y CB -0.307 38.057 38.460 -0.160 0.000 0.976 70 Y HN 0.037 nan 8.280 nan 0.000 0.505 71 L N -0.235 120.745 121.223 -0.405 0.000 2.201 71 L HA -0.158 4.182 4.340 0.000 0.000 0.212 71 L C 2.261 178.864 176.870 -0.445 0.000 1.105 71 L CA 1.787 56.330 54.840 -0.494 0.000 0.775 71 L CB -0.818 40.910 42.059 -0.552 0.000 0.913 71 L HN 0.425 nan 8.230 nan 0.000 0.440 72 T N -4.264 110.008 114.554 -0.469 0.000 3.107 72 T HA 0.059 4.409 4.350 0.000 0.000 0.249 72 T C 0.789 175.339 174.700 -0.249 0.000 1.096 72 T CA -0.329 61.552 62.100 -0.365 0.000 1.012 72 T CB -0.088 68.483 68.868 -0.496 0.000 0.977 72 T HN 0.076 nan 8.240 nan 0.000 0.527 73 K N 2.604 122.842 120.400 -0.270 0.000 2.451 73 K HA 0.104 4.425 4.320 0.000 0.000 0.280 73 K C 0.095 176.606 176.600 -0.147 0.000 1.020 73 K CA -0.050 56.128 56.287 -0.181 0.000 1.008 73 K CB 0.146 32.532 32.500 -0.191 0.000 0.917 73 K HN 0.173 nan 8.250 nan 0.000 0.478 74 N N 0.531 119.177 118.700 -0.090 0.000 2.776 74 N HA -0.158 4.582 4.740 0.000 0.000 0.250 74 N C -0.349 175.128 175.510 -0.055 0.000 1.112 74 N CA 1.667 54.678 53.050 -0.064 0.000 0.733 74 N CB -1.401 37.048 38.487 -0.065 0.000 1.097 74 N HN 0.868 nan 8.380 nan 0.000 0.558 75 T N -3.587 110.932 114.554 -0.058 0.000 2.907 75 T HA 0.408 4.758 4.350 0.000 0.000 0.290 75 T C 1.027 175.715 174.700 -0.021 0.000 1.066 75 T CA -0.240 61.840 62.100 -0.032 0.000 1.012 75 T CB 2.053 70.899 68.868 -0.037 0.000 1.184 75 T HN 0.020 nan 8.240 nan 0.000 0.522 76 D N 0.413 120.818 120.400 0.009 0.000 2.350 76 D HA -0.076 4.565 4.640 0.000 0.000 0.216 76 D C 1.623 177.881 176.300 -0.069 0.000 0.968 76 D CA 0.532 54.527 54.000 -0.008 0.000 0.894 76 D CB -0.150 40.670 40.800 0.034 0.000 0.909 76 D HN 0.513 nan 8.370 nan 0.000 0.520 77 L N 0.209 121.379 121.223 -0.088 0.000 2.492 77 L HA 0.116 4.456 4.340 0.000 0.000 0.223 77 L C 2.672 179.541 176.870 -0.002 0.000 1.132 77 L CA 0.448 55.184 54.840 -0.174 0.000 0.850 77 L CB -0.125 41.779 42.059 -0.258 0.000 0.966 77 L HN 0.023 nan 8.230 nan 0.000 0.454 78 A N 0.162 122.988 122.820 0.010 0.000 1.898 78 A HA 0.289 4.609 4.320 0.000 0.000 0.216 78 A C 1.219 178.846 177.584 0.073 0.000 1.181 78 A CA 1.215 53.303 52.037 0.085 0.000 0.620 78 A CB -0.352 18.654 19.000 0.011 0.000 0.819 78 A HN 0.425 nan 8.150 nan 0.000 0.442 79 G N -1.927 106.877 108.800 0.006 0.000 2.653 79 G HA2 -0.041 3.919 3.960 0.000 0.000 0.656 79 G HA3 -0.041 3.919 3.960 0.000 0.000 0.656 79 G C -0.140 174.758 174.900 -0.004 0.000 1.419 79 G CA -0.051 45.046 45.100 -0.005 0.000 0.862 79 G HN 0.255 nan 8.290 nan 0.000 0.639 80 N N -0.692 118.004 118.700 -0.006 0.000 2.244 80 N HA 0.024 4.765 4.740 0.000 0.000 0.183 80 N C 1.400 176.912 175.510 0.003 0.000 1.016 80 N CA 1.459 54.507 53.050 -0.002 0.000 0.866 80 N CB 0.136 38.623 38.487 -0.000 0.000 0.980 80 N HN 0.884 nan 8.380 nan 0.000 0.430 81 T N -2.795 111.764 114.554 0.009 0.000 2.888 81 T HA 0.293 4.643 4.350 0.000 0.000 0.288 81 T C 0.504 175.203 174.700 -0.002 0.000 1.063 81 T CA -0.850 61.254 62.100 0.006 0.000 1.010 81 T CB 2.047 70.922 68.868 0.012 0.000 1.214 81 T HN -0.107 nan 8.240 nan 0.000 0.533 82 E N -0.120 120.073 120.200 -0.011 0.000 2.106 82 E HA -0.092 4.258 4.350 0.000 0.000 0.192 82 E C 1.964 178.533 176.600 -0.052 0.000 0.984 82 E CA 0.918 57.304 56.400 -0.024 0.000 0.806 82 E CB -0.143 29.543 29.700 -0.023 0.000 0.750 82 E HN 0.458 nan 8.360 nan 0.000 0.458 83 M N 0.651 120.219 119.600 -0.052 0.000 2.086 83 M HA -0.158 4.322 4.480 0.000 0.000 0.261 83 M C 1.949 178.165 176.300 -0.140 0.000 1.067 83 M CA 1.583 56.813 55.300 -0.115 0.000 1.116 83 M CB -0.682 31.896 32.600 -0.036 0.000 1.348 83 M HN 0.097 nan 8.290 nan 0.000 0.407 84 E N -0.317 119.897 120.200 0.025 0.000 2.106 84 E HA -0.204 4.146 4.350 0.000 0.000 0.192 84 E C 2.054 178.678 176.600 0.040 0.000 0.984 84 E CA 0.916 57.385 56.400 0.115 0.000 0.806 84 E CB -0.079 29.674 29.700 0.088 0.000 0.750 84 E HN 0.579 nan 8.360 nan 0.000 0.458 85 Q N -0.200 119.597 119.800 -0.005 0.000 2.170 85 Q HA -0.164 4.176 4.340 0.000 0.000 0.203 85 Q C 2.333 178.312 176.000 -0.035 0.000 0.976 85 Q CA 1.117 56.919 55.803 -0.001 0.000 0.858 85 Q CB -0.189 28.555 28.738 0.010 0.000 0.907 85 Q HN 0.338 nan 8.270 nan 0.000 0.433 86 C N 0.223 119.461 119.300 -0.103 0.000 2.446 86 C HA -0.122 4.338 4.460 0.000 0.000 0.277 86 C C 2.438 177.343 174.990 -0.142 0.000 1.275 86 C CA 0.546 59.474 59.018 -0.150 0.000 1.727 86 C CB -0.821 26.777 27.740 -0.237 0.000 2.010 86 C HN 0.531 nan 8.230 nan 0.000 0.486 87 H N -0.002 119.052 119.070 -0.027 0.000 2.387 87 H HA -0.051 4.506 4.556 0.000 0.000 0.299 87 H C 2.382 177.652 175.328 -0.097 0.000 1.090 87 H CA 1.942 57.974 56.048 -0.027 0.000 1.332 87 H CB -0.699 29.092 29.762 0.047 0.000 1.386 87 H HN 0.409 nan 8.280 nan 0.000 0.516 88 V N 1.314 121.217 119.914 -0.018 0.000 2.295 88 V HA -0.219 3.901 4.120 0.000 0.000 0.246 88 V C 2.066 177.959 176.094 -0.335 0.000 1.049 88 V CA 1.999 64.164 62.300 -0.225 0.000 1.024 88 V CB -0.324 31.330 31.823 -0.282 0.000 0.648 88 V HN 0.315 nan 8.190 nan 0.000 0.447 89 D N 0.314 120.595 120.400 -0.197 0.000 2.117 89 D HA -0.124 4.516 4.640 0.000 0.000 0.197 89 D C 2.210 178.422 176.300 -0.146 0.000 0.987 89 D CA 1.659 55.564 54.000 -0.159 0.000 0.829 89 D CB -0.354 40.424 40.800 -0.037 0.000 0.961 89 D HN 0.436 nan 8.370 nan 0.000 0.460 90 A N 0.898 123.656 122.820 -0.104 0.000 1.902 90 A HA -0.141 4.179 4.320 0.000 0.000 0.217 90 A C 2.186 179.697 177.584 -0.122 0.000 1.181 90 A CA 0.845 52.833 52.037 -0.083 0.000 0.623 90 A CB -0.459 18.519 19.000 -0.036 0.000 0.818 90 A HN 0.122 nan 8.150 nan 0.000 0.443 91 I N -0.070 120.398 120.570 -0.170 0.000 2.252 91 I HA -0.163 4.007 4.170 0.000 0.000 0.245 91 I C 2.522 178.571 176.117 -0.112 0.000 1.102 91 I CA 1.126 62.309 61.300 -0.195 0.000 1.385 91 I CB -1.298 36.570 38.000 -0.220 0.000 1.064 91 I HN 0.132 nan 8.210 nan 0.000 0.414 92 V N 1.083 120.879 119.914 -0.197 0.000 2.343 92 V HA -0.273 3.847 4.120 0.000 0.000 0.247 92 V C 2.146 178.225 176.094 -0.026 0.000 1.051 92 V CA 1.940 64.137 62.300 -0.171 0.000 1.036 92 V CB -0.656 30.815 31.823 -0.587 0.000 0.654 92 V HN 0.301 nan 8.190 nan 0.000 0.451 93 D N -0.435 119.931 120.400 -0.056 0.000 2.178 93 D HA -0.110 4.530 4.640 0.000 0.000 0.202 93 D C 2.306 178.641 176.300 0.057 0.000 0.974 93 D CA 1.496 55.502 54.000 0.010 0.000 0.841 93 D CB -0.260 40.533 40.800 -0.011 0.000 0.953 93 D HN 0.365 nan 8.370 nan 0.000 0.478 94 T N 0.503 115.074 114.554 0.027 0.000 2.777 94 T HA -0.042 4.308 4.350 0.000 0.000 0.266 94 T C 2.133 176.910 174.700 0.128 0.000 1.040 94 T CA 0.544 62.669 62.100 0.041 0.000 1.141 94 T CB -0.143 68.701 68.868 -0.041 0.000 0.868 94 T HN 0.114 nan 8.240 nan 0.000 0.444 95 L N 0.631 121.955 121.223 0.168 0.000 2.027 95 L HA -0.081 4.259 4.340 0.000 0.000 0.206 95 L C 2.530 179.594 176.870 0.323 0.000 1.074 95 L CA 1.383 56.383 54.840 0.266 0.000 0.745 95 L CB -0.477 41.770 42.059 0.312 0.000 0.898 95 L HN 0.201 nan 8.230 nan 0.000 0.433 96 D N -0.132 120.485 120.400 0.361 0.000 2.178 96 D HA -0.206 4.434 4.640 0.000 0.000 0.201 96 D C 1.706 178.152 176.300 0.242 0.000 0.980 96 D CA 1.041 55.243 54.000 0.337 0.000 0.842 96 D CB 0.095 41.062 40.800 0.279 0.000 0.948 96 D HN 0.184 nan 8.370 nan 0.000 0.472 97 D N -0.868 119.657 120.400 0.209 0.000 2.117 97 D HA -0.162 4.478 4.640 0.000 0.000 0.197 97 D C 1.640 178.081 176.300 0.235 0.000 0.987 97 D CA 0.577 54.686 54.000 0.181 0.000 0.829 97 D CB -0.369 40.518 40.800 0.145 0.000 0.961 97 D HN 0.261 nan 8.370 nan 0.000 0.460 98 F N 0.918 120.952 119.950 0.140 0.000 2.163 98 F HA -0.106 4.421 4.527 0.000 0.000 0.297 98 F C 2.141 178.122 175.800 0.303 0.000 1.094 98 F CA 0.944 59.048 58.000 0.172 0.000 1.290 98 F CB -0.165 38.939 39.000 0.172 0.000 1.017 98 F HN -0.182 nan 8.300 nan 0.000 0.483 99 M N -0.409 119.337 119.600 0.243 0.000 2.159 99 M HA -0.160 4.320 4.480 0.000 0.000 0.263 99 M C 2.154 178.681 176.300 0.380 0.000 1.063 99 M CA 1.255 56.695 55.300 0.234 0.000 1.110 99 M CB -1.764 30.948 32.600 0.187 0.000 1.374 99 M HN 0.054 nan 8.290 nan 0.000 0.411 100 S N -0.323 115.534 115.700 0.261 0.000 2.555 100 S HA -0.071 4.399 4.470 0.000 0.000 0.230 100 S C 1.970 176.641 174.600 0.118 0.000 0.978 100 S CA 0.435 58.779 58.200 0.241 0.000 0.934 100 S CB -0.433 62.868 63.200 0.169 0.000 0.766 100 S HN 0.500 nan 8.310 nan 0.000 0.533 101 C N 0.825 120.111 119.300 -0.023 0.000 2.468 101 C HA 0.238 4.698 4.460 0.000 0.000 0.277 101 C C 0.749 175.452 174.990 -0.479 0.000 1.400 101 C CA -0.597 58.269 59.018 -0.254 0.000 1.770 101 C CB -1.291 26.201 27.740 -0.413 0.000 1.905 101 C HN 0.398 nan 8.230 nan 0.000 0.519 102 F N 2.625 122.191 119.950 -0.640 0.000 2.443 102 F HA 0.250 4.777 4.527 0.000 0.000 0.353 102 F C -1.447 173.848 175.800 -0.843 0.000 1.101 102 F CA -2.259 55.066 58.000 -1.125 0.000 1.226 102 F CB 0.001 37.751 39.000 -2.085 0.000 1.140 102 F HN 0.027 nan 8.300 nan 0.000 0.557 103 P HA 0.014 nan 4.420 nan 0.000 0.220 103 P C 0.161 177.500 177.300 0.065 0.000 1.806 103 P CA -0.047 63.002 63.100 -0.086 0.000 0.976 103 P CB -0.451 31.233 31.700 -0.027 0.000 1.952 104 W N 1.839 123.266 121.300 0.212 0.000 2.350 104 W HA -0.109 4.551 4.660 0.000 0.000 0.289 104 W C 2.163 178.729 176.519 0.077 0.000 1.215 104 W CA 1.007 58.460 57.345 0.180 0.000 1.236 104 W CB -0.965 28.567 29.460 0.121 0.000 1.130 104 W HN 0.243 nan 8.180 nan 0.000 0.541 105 A N -0.127 122.846 122.820 0.255 0.000 2.308 105 A HA 0.083 4.403 4.320 0.000 0.000 0.217 105 A C 0.576 178.209 177.584 0.080 0.000 1.216 105 A CA -0.070 52.048 52.037 0.136 0.000 0.864 105 A CB -0.418 18.654 19.000 0.119 0.000 0.902 105 A HN 0.011 nan 8.150 nan 0.000 0.499 106 E N 0.735 120.980 120.200 0.075 0.000 2.614 106 E HA 0.039 4.389 4.350 0.000 0.000 0.245 106 E C 0.862 177.472 176.600 0.016 0.000 1.039 106 E CA 0.297 56.719 56.400 0.037 0.000 0.948 106 E CB 0.439 30.155 29.700 0.027 0.000 0.937 106 E HN 0.192 nan 8.360 nan 0.000 0.498 107 K N 3.376 123.784 120.400 0.013 0.000 2.002 107 K HA -0.040 4.280 4.320 0.000 0.000 0.209 107 K C -0.003 176.593 176.600 -0.007 0.000 1.048 107 K CA 1.277 57.566 56.287 0.003 0.000 0.930 107 K CB -0.009 32.496 32.500 0.008 0.000 0.714 107 K HN 0.394 nan 8.250 nan 0.000 0.438 108 K N 2.000 122.397 120.400 -0.005 0.000 2.351 108 K HA -0.028 4.292 4.320 0.000 0.000 0.287 108 K C 0.866 177.453 176.600 -0.022 0.000 1.068 108 K CA -0.164 56.117 56.287 -0.010 0.000 0.998 108 K CB 0.595 33.092 32.500 -0.005 0.000 0.968 108 K HN 0.093 nan 8.250 nan 0.000 0.464 109 Q N 1.796 121.578 119.800 -0.029 0.000 2.124 109 Q HA -0.220 4.120 4.340 0.000 0.000 0.202 109 Q C 1.403 177.377 176.000 -0.043 0.000 0.977 109 Q CA 1.578 57.353 55.803 -0.048 0.000 0.850 109 Q CB -0.159 28.553 28.738 -0.044 0.000 0.901 109 Q HN 0.677 nan 8.270 nan 0.000 0.429 110 D N 0.240 120.625 120.400 -0.025 0.000 2.092 110 D HA -0.149 4.491 4.640 0.000 0.000 0.193 110 D C 1.846 178.139 176.300 -0.012 0.000 0.994 110 D CA 1.417 55.408 54.000 -0.016 0.000 0.828 110 D CB -0.105 40.690 40.800 -0.009 0.000 0.963 110 D HN 0.088 nan 8.370 nan 0.000 0.450 111 V N -0.001 119.906 119.914 -0.010 0.000 2.427 111 V HA -0.157 3.963 4.120 0.000 0.000 0.248 111 V C 2.308 178.400 176.094 -0.002 0.000 1.051 111 V CA 2.234 64.531 62.300 -0.004 0.000 1.048 111 V CB -0.513 31.308 31.823 -0.003 0.000 0.666 111 V HN 0.234 nan 8.190 nan 0.000 0.456 112 K N -0.128 120.261 120.400 -0.017 0.000 2.009 112 K HA -0.279 4.041 4.320 0.000 0.000 0.210 112 K C 2.258 178.842 176.600 -0.027 0.000 1.049 112 K CA 2.273 58.547 56.287 -0.022 0.000 0.929 112 K CB -0.383 32.057 32.500 -0.099 0.000 0.714 112 K HN 0.680 nan 8.250 nan 0.000 0.440 113 E N 0.200 120.353 120.200 -0.078 0.000 2.085 113 E HA -0.299 4.051 4.350 0.000 0.000 0.194 113 E C 2.137 178.759 176.600 0.036 0.000 0.994 113 E CA 1.592 57.960 56.400 -0.055 0.000 0.801 113 E CB -0.001 29.675 29.700 -0.040 0.000 0.743 113 E HN 0.283 nan 8.360 nan 0.000 0.453 114 Q N 0.547 120.363 119.800 0.026 0.000 2.084 114 Q HA -0.178 4.162 4.340 0.000 0.000 0.202 114 Q C 2.095 178.117 176.000 0.036 0.000 0.978 114 Q CA 2.045 57.868 55.803 0.033 0.000 0.844 114 Q CB -0.280 28.472 28.738 0.023 0.000 0.898 114 Q HN 0.387 nan 8.270 nan 0.000 0.426 115 M N -1.241 118.379 119.600 0.034 0.000 2.175 115 M HA -0.089 4.391 4.480 0.000 0.000 0.264 115 M C 1.183 177.437 176.300 -0.075 0.000 1.063 115 M CA 1.300 56.583 55.300 -0.029 0.000 1.119 115 M CB -0.081 32.483 32.600 -0.060 0.000 1.377 115 M HN 0.264 nan 8.290 nan 0.000 0.415 116 F N 1.135 120.964 119.950 -0.202 0.000 2.102 116 F HA -0.222 4.305 4.527 0.000 0.000 0.298 116 F C 2.274 178.024 175.800 -0.083 0.000 1.105 116 F CA 1.543 59.442 58.000 -0.168 0.000 1.239 116 F CB -0.919 37.982 39.000 -0.166 0.000 0.991 116 F HN 0.280 nan 8.300 nan 0.000 0.474 117 N N 0.263 119.043 118.700 0.134 0.000 2.166 117 N HA -0.157 4.583 4.740 0.000 0.000 0.186 117 N C 1.766 177.221 175.510 -0.092 0.000 1.019 117 N CA 1.372 54.446 53.050 0.041 0.000 0.856 117 N CB -0.450 38.054 38.487 0.029 0.000 0.993 117 N HN 0.435 nan 8.380 nan 0.000 0.426 118 E N 0.627 120.774 120.200 -0.088 0.000 2.072 118 E HA -0.041 4.310 4.350 0.000 0.000 0.191 118 E C 2.103 178.644 176.600 -0.099 0.000 0.985 118 E CA 0.489 56.822 56.400 -0.112 0.000 0.801 118 E CB -0.085 29.680 29.700 0.108 0.000 0.750 118 E HN 0.256 nan 8.360 nan 0.000 0.452 119 L N 0.611 121.741 121.223 -0.155 0.000 2.046 119 L HA -0.196 4.144 4.340 0.000 0.000 0.208 119 L C 2.203 179.095 176.870 0.038 0.000 1.077 119 L CA 0.548 55.271 54.840 -0.195 0.000 0.747 119 L CB -0.210 41.361 42.059 -0.815 0.000 0.896 119 L HN 0.214 nan 8.230 nan 0.000 0.432 120 L N -0.908 120.349 121.223 0.057 0.000 2.217 120 L HA -0.102 4.238 4.340 0.000 0.000 0.211 120 L C 2.376 179.266 176.870 0.033 0.000 1.107 120 L CA 1.659 56.600 54.840 0.168 0.000 0.783 120 L CB -1.527 40.651 42.059 0.199 0.000 0.919 120 L HN 0.272 nan 8.230 nan 0.000 0.442 121 T N -2.173 112.297 114.554 -0.139 0.000 2.953 121 T HA -0.034 4.316 4.350 0.000 0.000 0.247 121 T C 1.723 176.290 174.700 -0.221 0.000 1.029 121 T CA 0.743 62.675 62.100 -0.279 0.000 1.144 121 T CB -0.101 68.416 68.868 -0.586 0.000 0.870 121 T HN 0.224 nan 8.240 nan 0.000 0.446 122 Y N 1.114 121.428 120.300 0.023 0.000 2.503 122 Y HA 0.279 4.829 4.550 0.000 0.000 0.278 122 Y C 2.368 178.300 175.900 0.054 0.000 1.111 122 Y CA -0.204 57.911 58.100 0.026 0.000 1.270 122 Y CB 0.183 38.670 38.460 0.045 0.000 1.063 122 Y HN 0.158 nan 8.280 nan 0.000 0.548 123 N N -0.321 118.498 118.700 0.199 0.000 2.564 123 N HA 0.085 4.825 4.740 0.000 0.000 0.202 123 N C 1.979 177.498 175.510 0.014 0.000 1.052 123 N CA 0.860 54.039 53.050 0.215 0.000 0.872 123 N CB -0.264 38.405 38.487 0.303 0.000 1.303 123 N HN 0.196 nan 8.380 nan 0.000 0.440 124 A N 2.699 125.540 122.820 0.035 0.000 1.903 124 A HA -0.108 4.212 4.320 0.000 0.000 0.219 124 A C -0.383 177.095 177.584 -0.177 0.000 1.191 124 A CA 1.757 53.705 52.037 -0.148 0.000 0.638 124 A CB -1.648 17.445 19.000 0.154 0.000 0.823 124 A HN 0.182 nan 8.150 nan 0.000 0.451 125 P HA -0.176 nan 4.420 nan 0.000 0.216 125 P C 1.035 178.218 177.300 -0.195 0.000 1.150 125 P CA 1.521 64.522 63.100 -0.166 0.000 0.843 125 P CB -0.225 31.342 31.700 -0.223 0.000 0.787 126 H N -1.441 117.598 119.070 -0.052 0.000 2.357 126 H HA -0.032 4.524 4.556 0.000 0.000 0.301 126 H C 1.916 177.163 175.328 -0.136 0.000 1.082 126 H CA 0.967 56.975 56.048 -0.067 0.000 1.342 126 H CB -0.956 28.776 29.762 -0.051 0.000 1.389 126 H HN 0.080 nan 8.280 nan 0.000 0.511 127 L N 0.425 121.573 121.223 -0.125 0.000 2.056 127 L HA -0.104 4.236 4.340 0.000 0.000 0.207 127 L C 2.119 178.848 176.870 -0.236 0.000 1.078 127 L CA 1.256 55.961 54.840 -0.225 0.000 0.749 127 L CB -0.469 41.321 42.059 -0.449 0.000 0.901 127 L HN 0.015 nan 8.230 nan 0.000 0.433 128 M N -0.827 118.618 119.600 -0.258 0.000 2.108 128 M HA -0.211 4.270 4.480 0.000 0.000 0.261 128 M C 2.339 178.314 176.300 -0.542 0.000 1.066 128 M CA 1.680 56.740 55.300 -0.400 0.000 1.107 128 M CB -1.391 30.972 32.600 -0.395 0.000 1.356 128 M HN 0.413 nan 8.290 nan 0.000 0.406 129 Q N 0.897 120.522 119.800 -0.291 0.000 2.079 129 Q HA -0.135 4.205 4.340 0.000 0.000 0.200 129 Q C 1.452 177.398 176.000 -0.089 0.000 0.974 129 Q CA 1.683 57.427 55.803 -0.099 0.000 0.840 129 Q CB -0.220 28.566 28.738 0.080 0.000 0.898 129 Q HN 0.399 nan 8.270 nan 0.000 0.430 130 D N -0.364 119.980 120.400 -0.093 0.000 2.144 130 D HA -0.118 4.522 4.640 0.000 0.000 0.199 130 D C 1.828 178.070 176.300 -0.096 0.000 0.984 130 D CA 0.924 54.881 54.000 -0.072 0.000 0.834 130 D CB -0.050 40.703 40.800 -0.078 0.000 0.955 130 D HN 0.308 nan 8.370 nan 0.000 0.465 131 L N 0.531 121.637 121.223 -0.196 0.000 2.056 131 L HA -0.146 4.194 4.340 0.000 0.000 0.207 131 L C 2.221 178.975 176.870 -0.193 0.000 1.078 131 L CA 0.949 55.639 54.840 -0.250 0.000 0.749 131 L CB -0.270 41.512 42.059 -0.460 0.000 0.901 131 L HN -0.069 nan 8.230 nan 0.000 0.433 132 D N -0.299 119.969 120.400 -0.221 0.000 2.117 132 D HA -0.164 4.476 4.640 0.000 0.000 0.197 132 D C 2.040 178.313 176.300 -0.045 0.000 0.987 132 D CA 1.635 55.563 54.000 -0.121 0.000 0.829 132 D CB 0.114 40.905 40.800 -0.016 0.000 0.961 132 D HN 0.144 nan 8.370 nan 0.000 0.460 133 T N -0.680 113.862 114.554 -0.020 0.000 2.746 133 T HA -0.182 4.168 4.350 0.000 0.000 0.267 133 T C 1.686 176.383 174.700 -0.005 0.000 1.039 133 T CA 1.132 63.230 62.100 -0.004 0.000 1.142 133 T CB -0.569 68.305 68.868 0.010 0.000 0.866 133 T HN 0.256 nan 8.240 nan 0.000 0.444 134 Y N 1.500 121.731 120.300 -0.116 0.000 2.181 134 Y HA -0.089 4.461 4.550 0.000 0.000 0.288 134 Y C 2.095 177.920 175.900 -0.126 0.000 1.146 134 Y CA 0.963 58.989 58.100 -0.124 0.000 1.164 134 Y CB -0.407 37.966 38.460 -0.145 0.000 0.982 134 Y HN 0.126 nan 8.280 nan 0.000 0.515 135 L N 0.090 121.275 121.223 -0.063 0.000 2.109 135 L HA 0.171 4.511 4.340 0.000 0.000 0.207 135 L C 1.730 178.510 176.870 -0.150 0.000 1.086 135 L CA 1.502 56.263 54.840 -0.131 0.000 0.760 135 L CB -1.120 40.880 42.059 -0.098 0.000 0.910 135 L HN 0.493 nan 8.230 nan 0.000 0.437 136 G N -0.553 108.179 108.800 -0.113 0.000 2.614 136 G HA2 -0.386 3.575 3.960 0.000 0.000 0.303 136 G HA3 -0.386 3.575 3.960 0.000 0.000 0.303 136 G C 0.813 175.662 174.900 -0.084 0.000 1.270 136 G CA 0.142 45.185 45.100 -0.095 0.000 0.988 136 G HN 0.885 nan 8.290 nan 0.000 0.551 137 G N 0.174 108.925 108.800 -0.081 0.000 3.233 137 G HA2 0.405 4.365 3.960 0.000 0.000 0.227 137 G HA3 0.405 4.365 3.960 0.000 0.000 0.227 137 G C 0.841 175.689 174.900 -0.087 0.000 1.175 137 G CA 0.520 45.575 45.100 -0.074 0.000 0.781 137 G HN 0.645 nan 8.290 nan 0.000 0.542 138 R N 0.105 120.545 120.500 -0.101 0.000 2.738 138 R HA 0.147 4.487 4.340 0.000 0.000 0.268 138 R C 1.036 177.253 176.300 -0.138 0.000 1.062 138 R CA -0.163 55.878 56.100 -0.098 0.000 1.158 138 R CB 0.985 31.229 30.300 -0.094 0.000 1.046 138 R HN 0.269 nan 8.270 nan 0.000 0.493 139 E N 1.158 121.257 120.200 -0.168 0.000 2.046 139 E HA -0.106 4.244 4.350 0.000 0.000 0.190 139 E C -0.356 175.871 176.600 -0.620 0.000 0.982 139 E CA 1.073 57.217 56.400 -0.427 0.000 0.800 139 E CB 0.246 29.680 29.700 -0.442 0.000 0.756 139 E HN 0.376 nan 8.360 nan 0.000 0.449 140 W N -1.103 120.194 121.300 -0.006 0.000 2.929 140 W HA 0.362 5.022 4.660 0.000 0.000 0.345 140 W C 0.828 177.332 176.519 -0.026 0.000 1.151 140 W CA -0.834 56.512 57.345 0.002 0.000 1.111 140 W CB 0.433 29.896 29.460 0.004 0.000 1.449 140 W HN -0.179 nan 8.180 nan 0.000 0.572 141 L N 0.910 122.287 121.223 0.257 0.000 2.046 141 L HA -0.020 4.320 4.340 0.000 0.000 0.208 141 L C 0.251 177.200 176.870 0.133 0.000 1.077 141 L CA 1.398 56.335 54.840 0.163 0.000 0.747 141 L CB -0.394 41.759 42.059 0.156 0.000 0.896 141 L HN 0.257 nan 8.230 nan 0.000 0.432 142 I N -1.100 119.540 120.570 0.116 0.000 2.498 142 I HA 0.555 4.725 4.170 0.000 0.000 0.290 142 I C 0.525 176.671 176.117 0.049 0.000 1.032 142 I CA -0.134 61.203 61.300 0.062 0.000 1.073 142 I CB 1.564 39.595 38.000 0.051 0.000 1.251 142 I HN 0.169 nan 8.210 nan 0.000 0.426 143 G N 5.418 114.239 108.800 0.035 0.000 2.645 143 G HA2 -0.225 3.735 3.960 0.000 0.000 0.239 143 G HA3 -0.225 3.735 3.960 0.000 0.000 0.239 143 G C 0.184 175.138 174.900 0.088 0.000 1.331 143 G CA 0.254 45.376 45.100 0.037 0.000 0.890 143 G HN 0.845 nan 8.290 nan 0.000 0.572 144 M N -0.149 119.501 119.600 0.083 0.000 2.356 144 M HA 0.590 5.070 4.480 0.000 0.000 0.262 144 M C 0.622 177.034 176.300 0.188 0.000 1.097 144 M CA 0.359 55.756 55.300 0.161 0.000 0.991 144 M CB -0.024 32.637 32.600 0.101 0.000 1.450 144 M HN 1.551 nan 8.290 nan 0.000 0.495 145 S N -1.316 114.360 115.700 -0.039 0.000 2.618 145 S HA 0.739 5.209 4.470 0.000 0.000 0.277 145 S C -0.501 173.573 174.600 -0.877 0.000 1.138 145 S CA -0.975 56.983 58.200 -0.403 0.000 0.844 145 S CB 1.570 64.643 63.200 -0.212 0.000 1.127 145 S HN 0.211 nan 8.310 nan 0.000 0.474 146 V N 2.559 121.601 119.914 -1.453 0.000 2.763 146 V HA 0.500 4.620 4.120 0.000 0.000 0.306 146 V C 0.328 175.996 176.094 -0.709 0.000 1.059 146 V CA 1.232 62.735 62.300 -1.328 0.000 1.138 146 V CB 0.532 31.545 31.823 -1.350 0.000 0.940 146 V HN 1.325 nan 8.190 nan 0.000 0.489 147 T N 4.375 118.597 114.554 -0.553 0.000 2.864 147 T HA 0.397 4.747 4.350 0.000 0.000 0.289 147 T C 0.668 175.035 174.700 -0.555 0.000 1.082 147 T CA -0.203 61.638 62.100 -0.432 0.000 1.009 147 T CB 1.402 70.118 68.868 -0.253 0.000 1.234 147 T HN 0.905 nan 8.240 nan 0.000 0.526 148 W N 0.279 121.225 121.300 -0.590 0.000 2.721 148 W HA 0.258 4.918 4.660 0.000 0.000 0.245 148 W C 1.305 177.733 176.519 -0.151 0.000 1.276 148 W CA 0.327 57.359 57.345 -0.523 0.000 1.342 148 W CB -1.655 27.625 29.460 -0.300 0.000 1.135 148 W HN 0.802 nan 8.180 nan 0.000 0.654 149 A N 1.629 124.187 122.820 -0.436 0.000 1.929 149 A HA -0.177 4.143 4.320 0.000 0.000 0.216 149 A C 1.873 179.499 177.584 0.069 0.000 1.176 149 A CA 1.735 53.591 52.037 -0.302 0.000 0.628 149 A CB -0.750 18.066 19.000 -0.307 0.000 0.816 149 A HN 0.132 nan 8.150 nan 0.000 0.444 150 D N -0.511 119.947 120.400 0.096 0.000 2.117 150 D HA -0.124 4.516 4.640 0.000 0.000 0.197 150 D C 1.638 178.252 176.300 0.524 0.000 0.987 150 D CA 1.026 55.234 54.000 0.346 0.000 0.829 150 D CB -0.341 40.686 40.800 0.379 0.000 0.961 150 D HN 0.372 nan 8.370 nan 0.000 0.460 151 F N 0.592 120.692 119.950 0.250 0.000 2.095 151 F HA -0.197 4.330 4.527 0.000 0.000 0.298 151 F C 2.408 178.334 175.800 0.211 0.000 1.104 151 F CA 0.403 58.571 58.000 0.279 0.000 1.232 151 F CB -1.379 37.794 39.000 0.289 0.000 0.987 151 F HN 0.012 nan 8.300 nan 0.000 0.475 152 Y N -0.487 119.980 120.300 0.278 0.000 2.224 152 Y HA -0.256 4.294 4.550 0.000 0.000 0.289 152 Y C 2.511 178.506 175.900 0.158 0.000 1.146 152 Y CA 1.279 59.462 58.100 0.139 0.000 1.182 152 Y CB -0.776 37.733 38.460 0.081 0.000 0.983 152 Y HN 0.266 nan 8.280 nan 0.000 0.524 153 W N 0.957 122.327 121.300 0.116 0.000 2.355 153 W HA -0.205 4.455 4.660 0.000 0.000 0.309 153 W C 2.033 178.571 176.519 0.032 0.000 1.206 153 W CA 1.845 59.215 57.345 0.041 0.000 1.284 153 W CB -0.300 29.212 29.460 0.087 0.000 1.145 153 W HN 0.094 nan 8.180 nan 0.000 0.502 154 E N 1.244 121.359 120.200 -0.142 0.000 2.085 154 E HA -0.236 4.114 4.350 0.000 0.000 0.194 154 E C 2.109 178.549 176.600 -0.267 0.000 0.994 154 E CA 1.845 58.098 56.400 -0.246 0.000 0.801 154 E CB -0.643 29.133 29.700 0.127 0.000 0.743 154 E HN 0.444 nan 8.360 nan 0.000 0.453 155 I N 0.060 120.487 120.570 -0.238 0.000 2.202 155 I HA -0.316 3.854 4.170 0.000 0.000 0.242 155 I C 2.735 178.644 176.117 -0.347 0.000 1.091 155 I CA 0.828 61.944 61.300 -0.306 0.000 1.368 155 I CB -0.248 37.514 38.000 -0.397 0.000 1.058 155 I HN 0.190 nan 8.210 nan 0.000 0.410 156 C N 0.441 119.469 119.300 -0.454 0.000 2.453 156 C HA -0.143 4.317 4.460 0.000 0.000 0.277 156 C C 3.308 178.101 174.990 -0.329 0.000 1.262 156 C CA 1.370 60.159 59.018 -0.381 0.000 1.718 156 C CB -1.134 26.397 27.740 -0.348 0.000 2.031 156 C HN 0.642 nan 8.230 nan 0.000 0.480 157 S N 0.228 115.577 115.700 -0.585 0.000 2.399 157 S HA -0.189 4.281 4.470 0.000 0.000 0.231 157 S C 1.555 175.962 174.600 -0.323 0.000 1.022 157 S CA 2.142 59.967 58.200 -0.625 0.000 0.983 157 S CB -1.023 61.363 63.200 -1.357 0.000 0.803 157 S HN 0.616 nan 8.310 nan 0.000 0.480 158 T N 2.073 116.459 114.554 -0.281 0.000 2.746 158 T HA -0.076 4.274 4.350 0.000 0.000 0.267 158 T C 1.938 176.592 174.700 -0.076 0.000 1.039 158 T CA 1.997 64.009 62.100 -0.146 0.000 1.142 158 T CB -0.860 67.945 68.868 -0.105 0.000 0.866 158 T HN 0.590 nan 8.240 nan 0.000 0.444 159 T N 2.066 116.582 114.554 -0.064 0.000 2.857 159 T HA 0.134 4.484 4.350 0.000 0.000 0.266 159 T C 1.965 176.771 174.700 0.176 0.000 1.048 159 T CA 0.648 62.783 62.100 0.057 0.000 1.139 159 T CB -0.293 68.598 68.868 0.039 0.000 0.874 159 T HN 0.248 nan 8.240 nan 0.000 0.455 160 L N 0.576 121.843 121.223 0.074 0.000 2.083 160 L HA -0.014 4.326 4.340 0.000 0.000 0.209 160 L C 2.360 179.329 176.870 0.164 0.000 1.083 160 L CA 1.072 55.990 54.840 0.131 0.000 0.752 160 L CB -0.611 41.498 42.059 0.083 0.000 0.899 160 L HN 0.255 nan 8.230 nan 0.000 0.433 161 L N -0.915 120.344 121.223 0.060 0.000 2.265 161 L HA -0.178 4.163 4.340 0.000 0.000 0.215 161 L C 2.448 179.325 176.870 0.011 0.000 1.117 161 L CA 0.492 55.354 54.840 0.037 0.000 0.782 161 L CB -0.438 41.614 42.059 -0.012 0.000 0.914 161 L HN 0.085 nan 8.230 nan 0.000 0.441 162 V N -0.737 119.162 119.914 -0.025 0.000 2.407 162 V HA -0.266 3.855 4.120 0.000 0.000 0.248 162 V C 1.900 177.801 176.094 -0.321 0.000 1.055 162 V CA 1.908 64.073 62.300 -0.225 0.000 1.049 162 V CB -0.488 31.099 31.823 -0.394 0.000 0.662 162 V HN 0.313 nan 8.190 nan 0.000 0.455 163 F N -0.544 119.447 119.950 0.070 0.000 2.714 163 F HA 0.303 4.830 4.527 0.000 0.000 0.294 163 F C 1.180 177.034 175.800 0.089 0.000 1.120 163 F CA 0.238 58.297 58.000 0.099 0.000 1.398 163 F CB 0.315 39.436 39.000 0.202 0.000 1.120 163 F HN -0.016 nan 8.300 nan 0.000 0.589 164 K N 0.103 120.634 120.400 0.219 0.000 2.950 164 K HA 0.339 4.659 4.320 0.000 0.000 0.199 164 K C -2.427 174.230 176.600 0.096 0.000 1.144 164 K CA -1.842 54.536 56.287 0.152 0.000 0.983 164 K CB 0.698 33.304 32.500 0.176 0.000 1.187 164 K HN -0.255 nan 8.250 nan 0.000 0.595 165 P HA -0.191 nan 4.420 nan 0.000 0.217 165 P C 0.233 177.560 177.300 0.045 0.000 1.148 165 P CA 1.323 64.444 63.100 0.035 0.000 0.834 165 P CB 0.191 31.901 31.700 0.015 0.000 0.783 166 D N -1.230 119.202 120.400 0.052 0.000 2.336 166 D HA -0.019 4.621 4.640 0.000 0.000 0.228 166 D C 1.605 177.953 176.300 0.080 0.000 1.120 166 D CA -0.214 53.818 54.000 0.054 0.000 0.839 166 D CB -0.770 40.053 40.800 0.039 0.000 0.932 166 D HN 0.034 nan 8.370 nan 0.000 0.509 167 L N 0.010 121.292 121.223 0.099 0.000 2.051 167 L HA -0.201 4.139 4.340 0.000 0.000 0.214 167 L C 1.329 178.310 176.870 0.186 0.000 1.076 167 L CA 1.657 56.578 54.840 0.135 0.000 0.758 167 L CB -0.248 41.895 42.059 0.140 0.000 0.890 167 L HN 0.103 nan 8.230 nan 0.000 0.433 168 L N -0.757 120.575 121.223 0.182 0.000 2.818 168 L HA 0.144 4.484 4.340 0.000 0.000 0.243 168 L C 1.312 178.275 176.870 0.156 0.000 1.185 168 L CA 0.370 55.356 54.840 0.242 0.000 0.988 168 L CB -0.575 41.629 42.059 0.242 0.000 1.292 168 L HN 0.146 nan 8.230 nan 0.000 0.519 169 D N 0.027 120.481 120.400 0.090 0.000 2.221 169 D HA -0.159 4.481 4.640 0.000 0.000 0.204 169 D C 1.361 177.640 176.300 -0.035 0.000 0.982 169 D CA 1.270 55.287 54.000 0.029 0.000 0.857 169 D CB 0.025 40.836 40.800 0.018 0.000 0.934 169 D HN 0.446 nan 8.370 nan 0.000 0.475 170 N N -1.215 117.414 118.700 -0.119 0.000 2.280 170 N HA 0.020 4.760 4.740 0.000 0.000 0.192 170 N C -0.385 174.766 175.510 -0.599 0.000 1.109 170 N CA 0.010 52.846 53.050 -0.356 0.000 0.855 170 N CB 0.390 38.593 38.487 -0.473 0.000 0.974 170 N HN 0.210 nan 8.380 nan 0.000 0.482 171 H N -0.395 118.694 119.070 0.031 0.000 2.379 171 H HA 0.163 4.719 4.556 0.000 0.000 0.229 171 H C -1.813 173.540 175.328 0.042 0.000 1.423 171 H CA -1.602 54.463 56.048 0.028 0.000 1.375 171 H CB 0.896 30.676 29.762 0.030 0.000 1.592 171 H HN 0.092 nan 8.280 nan 0.000 0.507 172 P HA -0.209 nan 4.420 nan 0.000 0.219 172 P C 1.179 178.523 177.300 0.072 0.000 1.146 172 P CA 1.088 64.228 63.100 0.067 0.000 0.808 172 P CB 0.516 32.231 31.700 0.026 0.000 0.779 173 R N -0.511 120.027 120.500 0.062 0.000 2.148 173 R HA 0.040 4.381 4.340 0.000 0.000 0.227 173 R C 2.514 178.843 176.300 0.048 0.000 1.103 173 R CA 0.821 56.939 56.100 0.030 0.000 0.983 173 R CB -0.633 29.667 30.300 0.000 0.000 0.874 173 R HN 0.288 nan 8.270 nan 0.000 0.451 174 L N -0.037 121.247 121.223 0.101 0.000 2.240 174 L HA -0.061 4.280 4.340 0.000 0.000 0.211 174 L C 2.143 179.229 176.870 0.360 0.000 1.106 174 L CA 0.447 55.386 54.840 0.166 0.000 0.793 174 L CB -0.073 42.071 42.059 0.141 0.000 0.927 174 L HN -0.004 nan 8.230 nan 0.000 0.446 175 V N -0.676 119.382 119.914 0.240 0.000 2.407 175 V HA -0.213 3.907 4.120 0.000 0.000 0.245 175 V C 2.517 178.698 176.094 0.147 0.000 1.041 175 V CA 2.084 64.500 62.300 0.194 0.000 1.040 175 V CB -0.424 31.475 31.823 0.127 0.000 0.671 175 V HN 0.424 nan 8.190 nan 0.000 0.455 176 T N 0.695 115.309 114.554 0.099 0.000 2.720 176 T HA -0.202 4.148 4.350 0.000 0.000 0.268 176 T C 1.899 176.631 174.700 0.053 0.000 1.037 176 T CA 1.822 63.950 62.100 0.047 0.000 1.144 176 T CB -0.342 68.526 68.868 -0.001 0.000 0.864 176 T HN 0.276 nan 8.240 nan 0.000 0.444 177 L N 1.235 122.518 121.223 0.099 0.000 2.012 177 L HA -0.040 4.300 4.340 0.000 0.000 0.210 177 L C 2.463 179.494 176.870 0.268 0.000 1.073 177 L CA 1.725 56.649 54.840 0.141 0.000 0.748 177 L CB -0.471 41.709 42.059 0.202 0.000 0.891 177 L HN 0.078 nan 8.230 nan 0.000 0.431 178 R N -0.453 120.236 120.500 0.315 0.000 2.083 178 R HA -0.167 4.173 4.340 0.000 0.000 0.237 178 R C 2.267 178.666 176.300 0.165 0.000 1.137 178 R CA 1.852 58.081 56.100 0.215 0.000 0.951 178 R CB -0.343 30.020 30.300 0.105 0.000 0.851 178 R HN 0.387 nan 8.270 nan 0.000 0.434 179 K N 0.644 121.119 120.400 0.125 0.000 2.097 179 K HA -0.164 4.156 4.320 0.000 0.000 0.206 179 K C 1.984 178.653 176.600 0.115 0.000 1.049 179 K CA 1.316 57.660 56.287 0.095 0.000 0.933 179 K CB -0.062 32.476 32.500 0.064 0.000 0.717 179 K HN 0.182 nan 8.250 nan 0.000 0.442 180 K N 0.594 121.063 120.400 0.114 0.000 2.097 180 K HA -0.072 4.248 4.320 0.000 0.000 0.205 180 K C 2.088 178.888 176.600 0.333 0.000 1.050 180 K CA 0.867 57.239 56.287 0.142 0.000 0.938 180 K CB 0.009 32.451 32.500 -0.096 0.000 0.718 180 K HN -0.078 nan 8.250 nan 0.000 0.442 181 V N 1.646 121.785 119.914 0.374 0.000 2.307 181 V HA -0.240 3.880 4.120 0.000 0.000 0.245 181 V C 1.989 178.228 176.094 0.242 0.000 1.045 181 V CA 1.665 64.218 62.300 0.423 0.000 1.024 181 V CB -0.438 31.649 31.823 0.441 0.000 0.651 181 V HN 0.337 nan 8.190 nan 0.000 0.449 182 Q N -0.134 119.769 119.800 0.172 0.000 2.364 182 Q HA -0.018 4.322 4.340 0.000 0.000 0.207 182 Q C 2.108 178.160 176.000 0.087 0.000 0.970 182 Q CA 1.250 57.108 55.803 0.091 0.000 0.888 182 Q CB -0.256 28.525 28.738 0.072 0.000 0.951 182 Q HN 0.676 nan 8.270 nan 0.000 0.469 183 A N 0.506 123.404 122.820 0.132 0.000 2.132 183 A HA 0.101 4.421 4.320 0.000 0.000 0.213 183 A C 0.877 178.548 177.584 0.145 0.000 1.154 183 A CA -0.198 51.912 52.037 0.122 0.000 0.753 183 A CB 0.050 19.126 19.000 0.126 0.000 0.826 183 A HN 0.209 nan 8.150 nan 0.000 0.469 184 I N 1.121 121.807 120.570 0.192 0.000 2.662 184 I HA 0.020 4.190 4.170 0.000 0.000 0.285 184 I C -1.397 174.800 176.117 0.133 0.000 1.161 184 I CA -1.345 60.084 61.300 0.215 0.000 1.415 184 I CB 0.864 39.056 38.000 0.320 0.000 1.385 184 I HN 0.091 nan 8.210 nan 0.000 0.552 185 P HA -0.323 nan 4.420 nan 0.000 0.218 185 P C 1.405 178.736 177.300 0.051 0.000 1.165 185 P CA 2.022 65.160 63.100 0.063 0.000 0.922 185 P CB 0.189 31.917 31.700 0.047 0.000 0.794 186 A N -1.222 121.626 122.820 0.046 0.000 1.972 186 A HA -0.146 4.175 4.320 0.000 0.000 0.219 186 A C 2.322 179.937 177.584 0.053 0.000 1.169 186 A CA 1.818 53.880 52.037 0.042 0.000 0.635 186 A CB -1.595 17.405 19.000 0.001 0.000 0.810 186 A HN 0.068 nan 8.150 nan 0.000 0.446 187 V N -0.316 119.613 119.914 0.026 0.000 2.379 187 V HA -0.174 3.947 4.120 0.000 0.000 0.245 187 V C 3.041 179.093 176.094 -0.070 0.000 1.044 187 V CA 1.668 63.897 62.300 -0.117 0.000 1.036 187 V CB -1.211 30.472 31.823 -0.233 0.000 0.664 187 V HN 0.595 nan 8.190 nan 0.000 0.453 188 A N 0.728 123.540 122.820 -0.013 0.000 1.908 188 A HA -0.332 3.988 4.320 0.000 0.000 0.218 188 A C 2.067 179.648 177.584 -0.006 0.000 1.181 188 A CA 2.556 54.589 52.037 -0.008 0.000 0.627 188 A CB -0.936 18.076 19.000 0.020 0.000 0.818 188 A HN 0.626 nan 8.150 nan 0.000 0.445 189 N N -1.124 117.594 118.700 0.031 0.000 2.120 189 N HA -0.205 4.535 4.740 0.000 0.000 0.188 189 N C 1.668 177.224 175.510 0.077 0.000 1.024 189 N CA 1.961 55.040 53.050 0.048 0.000 0.852 189 N CB -0.390 38.140 38.487 0.071 0.000 1.003 189 N HN 0.735 nan 8.380 nan 0.000 0.424 190 W N 0.939 122.194 121.300 -0.075 0.000 2.381 190 W HA -0.099 4.561 4.660 0.000 0.000 0.301 190 W C 1.496 177.978 176.519 -0.062 0.000 1.205 190 W CA 0.786 58.093 57.345 -0.064 0.000 1.285 190 W CB -0.301 29.096 29.460 -0.104 0.000 1.133 190 W HN 0.090 nan 8.180 nan 0.000 0.521 191 I N 1.122 121.535 120.570 -0.261 0.000 2.361 191 I HA -0.330 3.840 4.170 0.000 0.000 0.251 191 I C 2.559 178.508 176.117 -0.281 0.000 1.133 191 I CA 1.611 62.721 61.300 -0.316 0.000 1.413 191 I CB -0.573 37.340 38.000 -0.144 0.000 1.073 191 I HN -0.046 nan 8.210 nan 0.000 0.424 192 K N 1.049 121.334 120.400 -0.193 0.000 2.167 192 K HA -0.059 4.261 4.320 0.000 0.000 0.203 192 K C 2.127 178.620 176.600 -0.178 0.000 1.052 192 K CA 0.922 57.122 56.287 -0.145 0.000 0.956 192 K CB 0.173 32.627 32.500 -0.078 0.000 0.735 192 K HN 0.219 nan 8.250 nan 0.000 0.451 193 R N 0.589 120.952 120.500 -0.228 0.000 2.265 193 R HA 0.058 4.398 4.340 0.000 0.000 0.194 193 R C 0.386 176.468 176.300 -0.364 0.000 0.931 193 R CA -0.117 55.856 56.100 -0.212 0.000 1.032 193 R CB 0.142 30.389 30.300 -0.088 0.000 0.980 193 R HN 0.179 nan 8.270 nan 0.000 0.497 194 R N 2.246 122.306 120.500 -0.734 0.000 2.784 194 R HA 0.131 4.471 4.340 0.000 0.000 0.266 194 R C -2.417 173.659 176.300 -0.374 0.000 1.044 194 R CA -1.355 54.216 56.100 -0.881 0.000 1.151 194 R CB -0.587 28.883 30.300 -1.384 0.000 1.037 194 R HN -0.252 nan 8.270 nan 0.000 0.478 195 P HA -0.022 nan 4.420 nan 0.000 0.268 195 P C -0.997 176.250 177.300 -0.088 0.000 1.204 195 P CA 0.166 63.212 63.100 -0.090 0.000 0.768 195 P CB 0.588 32.283 31.700 -0.008 0.000 0.842 196 Q N 1.749 121.505 119.800 -0.074 0.000 2.323 196 Q HA 0.320 4.660 4.340 0.000 0.000 0.257 196 Q C 0.254 176.231 176.000 -0.038 0.000 1.022 196 Q CA -0.006 55.759 55.803 -0.064 0.000 0.919 196 Q CB 0.368 29.068 28.738 -0.063 0.000 1.220 196 Q HN 0.495 nan 8.270 nan 0.000 0.427 197 T N -1.800 112.737 114.554 -0.028 0.000 2.906 197 T HA 0.308 4.658 4.350 0.000 0.000 0.295 197 T C 0.623 175.310 174.700 -0.022 0.000 1.075 197 T CA -1.055 61.036 62.100 -0.015 0.000 1.005 197 T CB 2.031 70.907 68.868 0.012 0.000 1.136 197 T HN 0.522 nan 8.240 nan 0.000 0.498 198 K N 0.237 120.622 120.400 -0.025 0.000 2.025 198 K HA 0.107 4.427 4.320 0.000 0.000 0.207 198 K C 0.399 176.993 176.600 -0.011 0.000 1.049 198 K CA 0.942 57.207 56.287 -0.037 0.000 0.933 198 K CB -0.168 32.308 32.500 -0.040 0.000 0.714 198 K HN 0.620 nan 8.250 nan 0.000 0.438 199 L N 0.000 121.235 121.223 0.020 0.000 2.949 199 L HA 0.000 4.340 4.340 0.000 0.000 0.249 199 L CA 0.000 54.860 54.840 0.034 0.000 0.813 199 L CB 0.000 42.085 42.059 0.044 0.000 0.961 199 L HN 0.000 nan 8.230 nan 0.000 0.502