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 1vit_1_H DATA FIRST_RESID 16 DATA SEQUENCE IVEGQDAEVG LSPWQVMLFR SPQELLcGAS LISDRWVLTA AHcLTVDDLL DATA SEQUENCE VRIGKHSRTR YRKVEKISML DKIYIHPRYN WENLDRDIAL LKLKRPIELS DATA SEQUENCE DYIHPVCLPD KQTLLHAGFK GRVTGWGNRR ETWEVQPSVL QVVNLPLVER DATA SEQUENCE PVcKASTRIR ITDNMFcAYK KRGDAcEGDS GGPFVMKSNN RWYQMGIVSW DATA SEQUENCE GEXGcRDGKY GFYTHVFRLK KWIQKVIDRL GS 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.134 176.117 0.029 0.000 1.063 16 I CA 0.000 61.320 61.300 0.033 0.000 1.566 16 I CB 0.000 38.013 38.000 0.022 0.000 1.214 17 V N 6.169 126.104 119.914 0.035 0.000 2.432 17 V HA 0.303 4.423 4.120 0.000 0.000 0.271 17 V C 0.340 176.461 176.094 0.045 0.000 1.046 17 V CA -0.138 62.182 62.300 0.032 0.000 0.945 17 V CB 0.845 32.684 31.823 0.028 0.000 0.992 17 V HN 0.855 nan 8.190 nan 0.000 0.471 18 E N 2.183 122.404 120.200 0.035 0.000 2.298 18 E HA -0.156 4.194 4.350 0.000 0.000 0.235 18 E C 0.304 176.931 176.600 0.044 0.000 1.167 18 E CA 0.955 57.379 56.400 0.039 0.000 0.708 18 E CB -1.079 28.650 29.700 0.049 0.000 1.236 18 E HN 1.015 nan 8.360 nan 0.000 0.386 19 G N -0.052 108.766 108.800 0.030 0.000 2.816 19 G HA2 0.607 4.567 3.960 0.000 0.000 0.288 19 G HA3 0.607 4.567 3.960 0.000 0.000 0.288 19 G C -0.352 174.555 174.900 0.011 0.000 1.334 19 G CA -0.604 44.511 45.100 0.024 0.000 0.978 19 G HN -0.027 nan 8.290 nan 0.000 0.493 20 Q N -0.556 119.248 119.800 0.006 0.000 2.207 20 Q HA 0.479 4.819 4.340 0.000 0.000 0.237 20 Q C -1.109 174.886 176.000 -0.009 0.000 0.998 20 Q CA -0.640 55.164 55.803 0.002 0.000 0.951 20 Q CB 1.058 29.799 28.738 0.006 0.000 1.213 20 Q HN 0.389 nan 8.270 nan 0.000 0.499 21 D N 0.500 120.899 120.400 -0.002 0.000 2.277 21 D HA 0.444 5.084 4.640 0.000 0.000 0.249 21 D C -0.774 175.536 176.300 0.017 0.000 1.134 21 D CA -0.045 53.956 54.000 0.003 0.000 0.863 21 D CB 0.925 41.736 40.800 0.018 0.000 1.143 21 D HN 0.586 nan 8.370 nan 0.000 0.458 22 A N 3.181 126.009 122.820 0.013 0.000 2.483 22 A HA 0.144 4.464 4.320 0.000 0.000 0.238 22 A C 0.583 178.209 177.584 0.070 0.000 1.070 22 A CA -0.023 52.018 52.037 0.007 0.000 0.770 22 A CB 0.233 19.209 19.000 -0.040 0.000 1.008 22 A HN 0.579 nan 8.150 nan 0.000 0.497 23 E N 0.038 120.208 120.200 -0.049 0.000 2.345 23 E HA 0.370 4.720 4.350 0.000 0.000 0.259 23 E C -0.593 175.841 176.600 -0.276 0.000 1.117 23 E CA -0.544 55.794 56.400 -0.103 0.000 0.913 23 E CB 0.935 30.578 29.700 -0.095 0.000 1.057 23 E HN 0.372 nan 8.360 nan 0.000 0.432 24 V N 2.377 122.094 119.914 -0.328 0.000 2.421 24 V HA 0.251 4.371 4.120 0.000 0.000 0.271 24 V C 1.187 177.177 176.094 -0.172 0.000 1.031 24 V CA 1.499 63.549 62.300 -0.418 0.000 1.032 24 V CB -0.014 31.655 31.823 -0.257 0.000 1.009 24 V HN 0.995 nan 8.190 nan 0.000 0.477 25 G N 4.192 112.908 108.800 -0.139 0.000 2.175 25 G HA2 -0.283 3.677 3.960 0.000 0.000 0.244 25 G HA3 -0.283 3.677 3.960 0.000 0.000 0.244 25 G C 0.743 175.480 174.900 -0.271 0.000 0.982 25 G CA 0.374 45.408 45.100 -0.109 0.000 0.641 25 G HN 0.815 nan 8.290 nan 0.000 0.527 26 L N 0.525 121.577 121.223 -0.284 0.000 2.261 26 L HA 0.363 4.703 4.340 0.000 0.000 0.216 26 L C 1.361 177.881 176.870 -0.583 0.000 1.114 26 L CA 2.173 56.805 54.840 -0.347 0.000 0.777 26 L CB 0.158 42.068 42.059 -0.248 0.000 0.910 26 L HN 0.544 nan 8.230 nan 0.000 0.440 27 S N -0.494 114.815 115.700 -0.651 0.000 2.386 27 S HA 0.373 4.843 4.470 0.000 0.000 0.152 27 S C -1.837 172.144 174.600 -1.032 0.000 1.511 27 S CA -0.963 56.584 58.200 -1.088 0.000 1.246 27 S CB 0.611 63.366 63.200 -0.742 0.000 1.338 27 S HN 0.135 nan 8.310 nan 0.000 0.409 28 P HA 0.004 nan 4.420 nan 0.000 0.234 28 P C 0.470 177.652 177.300 -0.196 0.000 1.162 28 P CA 0.577 63.409 63.100 -0.447 0.000 0.759 28 P CB -0.431 31.123 31.700 -0.243 0.000 0.813 29 W N -1.443 119.852 121.300 -0.010 0.000 3.220 29 W HA 0.496 5.156 4.660 0.000 0.000 0.328 29 W C 0.543 177.083 176.519 0.036 0.000 1.205 29 W CA -0.752 56.601 57.345 0.014 0.000 1.773 29 W CB -1.191 28.264 29.460 -0.009 0.000 1.086 29 W HN -0.189 nan 8.180 nan 0.000 0.622 30 Q N 1.983 121.808 119.800 0.042 0.000 2.352 30 Q HA 0.409 4.749 4.340 0.000 0.000 0.260 30 Q C -0.741 175.371 176.000 0.186 0.000 0.976 30 Q CA 0.266 56.129 55.803 0.101 0.000 0.881 30 Q CB 1.156 29.854 28.738 -0.066 0.000 1.235 30 Q HN 0.102 nan 8.270 nan 0.000 0.419 31 V N 4.521 124.575 119.914 0.233 0.000 2.888 31 V HA 0.471 4.591 4.120 0.000 0.000 0.309 31 V C -0.883 175.380 176.094 0.281 0.000 1.114 31 V CA -0.897 61.542 62.300 0.232 0.000 0.940 31 V CB 1.905 33.841 31.823 0.189 0.000 1.021 31 V HN 0.965 nan 8.190 nan 0.000 0.426 32 M N 3.644 123.387 119.600 0.238 0.000 2.085 32 M HA 0.703 5.183 4.480 0.000 0.000 0.309 32 M C -1.576 174.820 176.300 0.159 0.000 0.947 32 M CA -0.585 54.843 55.300 0.214 0.000 0.918 32 M CB 1.337 34.003 32.600 0.110 0.000 1.504 32 M HN 0.322 nan 8.290 nan 0.000 0.420 33 L N 4.896 126.222 121.223 0.171 0.000 2.600 33 L HA 0.244 4.584 4.340 0.000 0.000 0.278 33 L C -0.543 176.457 176.870 0.217 0.000 1.139 33 L CA 0.804 55.740 54.840 0.160 0.000 0.933 33 L CB -1.014 41.116 42.059 0.119 0.000 1.266 33 L HN 0.599 nan 8.230 nan 0.000 0.471 34 F N 4.038 123.994 119.950 0.011 0.000 2.379 34 F HA 0.509 5.036 4.527 0.000 0.000 0.332 34 F C 0.850 176.646 175.800 -0.005 0.000 1.096 34 F CA -0.764 57.230 58.000 -0.011 0.000 1.105 34 F CB 0.840 39.825 39.000 -0.026 0.000 1.189 34 F HN 0.469 nan 8.300 nan 0.000 0.515 35 R N 1.289 121.518 120.500 -0.452 0.000 2.523 35 R HA 0.396 4.736 4.340 0.000 0.000 0.223 35 R C -0.507 175.390 176.300 -0.671 0.000 1.280 35 R CA -0.653 55.199 56.100 -0.414 0.000 1.047 35 R CB 0.865 30.989 30.300 -0.294 0.000 1.650 35 R HN 0.642 nan 8.270 nan 0.000 0.545 36 S N 1.633 117.216 115.700 -0.194 0.000 2.455 36 S HA 0.228 4.699 4.470 0.000 0.000 0.278 36 S C -1.875 172.654 174.600 -0.118 0.000 1.216 36 S CA -1.410 56.702 58.200 -0.147 0.000 1.055 36 S CB 0.381 63.522 63.200 -0.099 0.000 0.939 36 S HN 0.383 nan 8.310 nan 0.000 0.494 37 P HA 0.174 nan 4.420 nan 0.000 0.274 37 P C -1.042 176.128 177.300 -0.216 0.000 1.231 37 P CA -0.586 62.440 63.100 -0.122 0.000 0.790 37 P CB 0.416 32.071 31.700 -0.075 0.000 0.951 38 Q N 1.446 121.099 119.800 -0.244 0.000 2.325 38 Q HA 0.209 4.549 4.340 0.000 0.000 0.256 38 Q C -0.317 175.529 176.000 -0.256 0.000 1.142 38 Q CA -0.246 55.256 55.803 -0.501 0.000 0.902 38 Q CB -0.066 28.499 28.738 -0.288 0.000 1.350 38 Q HN 0.551 nan 8.270 nan 0.000 0.449 39 E N 1.907 121.917 120.200 -0.316 0.000 2.383 39 E HA 0.430 4.780 4.350 0.000 0.000 0.275 39 E C -1.416 175.322 176.600 0.231 0.000 0.918 39 E CA -1.287 55.164 56.400 0.087 0.000 0.764 39 E CB 1.102 30.814 29.700 0.021 0.000 1.252 39 E HN 0.433 nan 8.360 nan 0.000 0.449 40 L N 3.198 124.597 121.223 0.293 0.000 2.361 40 L HA 0.202 4.542 4.340 0.000 0.000 0.278 40 L C -0.299 176.667 176.870 0.159 0.000 1.113 40 L CA 0.194 55.184 54.840 0.250 0.000 0.849 40 L CB 0.272 42.401 42.059 0.118 0.000 1.155 40 L HN 0.870 nan 8.230 nan 0.000 0.452 41 L N 3.779 125.094 121.223 0.153 0.000 2.116 41 L HA 0.187 4.528 4.340 0.000 0.000 0.200 41 L C 0.472 177.417 176.870 0.124 0.000 1.084 41 L CA 0.454 55.360 54.840 0.109 0.000 0.766 41 L CB -0.036 42.071 42.059 0.080 0.000 0.930 41 L HN 0.622 nan 8.230 nan 0.000 0.453 42 c N -2.068 116.614 118.600 0.138 0.000 3.316 42 c HA 0.667 5.237 4.570 0.000 0.000 0.360 42 c C 0.243 174.444 174.090 0.185 0.000 1.560 42 c CA -0.984 55.433 56.329 0.146 0.000 1.229 42 c CB 1.038 43.604 42.510 0.092 0.000 1.823 42 c HN 0.436 nan 8.230 nan 0.000 0.440 43 G N -0.217 108.698 108.800 0.191 0.000 2.461 43 G HA2 0.821 4.781 3.960 0.000 0.000 0.329 43 G HA3 0.821 4.781 3.960 0.000 0.000 0.329 43 G C -0.740 174.269 174.900 0.181 0.000 1.170 43 G CA 0.435 45.670 45.100 0.225 0.000 0.935 43 G HN 1.381 nan 8.290 nan 0.000 0.492 44 A N -0.556 122.382 122.820 0.196 0.000 2.533 44 A HA 0.893 5.213 4.320 0.000 0.000 0.293 44 A C -0.620 177.085 177.584 0.203 0.000 1.228 44 A CA -0.499 51.646 52.037 0.179 0.000 0.689 44 A CB 1.481 20.581 19.000 0.168 0.000 1.303 44 A HN 1.347 nan 8.150 nan 0.000 0.444 45 S N -0.776 115.045 115.700 0.203 0.000 2.546 45 S HA 0.608 5.078 4.470 0.000 0.000 0.272 45 S C -1.658 173.071 174.600 0.215 0.000 1.140 45 S CA -0.392 57.946 58.200 0.230 0.000 0.920 45 S CB 1.006 64.327 63.200 0.203 0.000 1.083 45 S HN 0.669 nan 8.310 nan 0.000 0.476 46 L N 5.615 126.982 121.223 0.240 0.000 2.260 46 L HA 0.508 4.848 4.340 0.000 0.000 0.289 46 L C 1.013 177.982 176.870 0.165 0.000 1.057 46 L CA -0.210 54.754 54.840 0.207 0.000 0.811 46 L CB 0.831 43.016 42.059 0.209 0.000 1.184 46 L HN 0.818 nan 8.230 nan 0.000 0.429 47 I N -0.949 119.718 120.570 0.162 0.000 4.070 47 I HA 0.339 4.509 4.170 0.000 0.000 0.328 47 I C 0.279 176.473 176.117 0.128 0.000 1.298 47 I CA 0.061 61.430 61.300 0.114 0.000 1.173 47 I CB 0.611 38.678 38.000 0.112 0.000 1.051 47 I HN 0.418 nan 8.210 nan 0.000 0.409 48 S N 0.612 116.425 115.700 0.188 0.000 2.672 48 S HA 0.248 4.718 4.470 0.000 0.000 0.271 48 S C -0.355 174.337 174.600 0.154 0.000 1.171 48 S CA -0.487 57.831 58.200 0.197 0.000 0.817 48 S CB 1.605 65.029 63.200 0.374 0.000 1.150 48 S HN 0.233 nan 8.310 nan 0.000 0.478 49 D N 0.284 120.753 120.400 0.115 0.000 2.363 49 D HA 0.021 4.661 4.640 0.000 0.000 0.220 49 D C 0.891 177.192 176.300 0.002 0.000 0.994 49 D CA 0.585 54.623 54.000 0.064 0.000 0.890 49 D CB 0.327 41.157 40.800 0.050 0.000 0.906 49 D HN 0.242 nan 8.370 nan 0.000 0.530 50 R N -1.029 119.437 120.500 -0.057 0.000 2.566 50 R HA 0.149 4.489 4.340 0.000 0.000 0.388 50 R C -1.042 174.898 176.300 -0.599 0.000 0.989 50 R CA -0.310 55.597 56.100 -0.321 0.000 1.164 50 R CB 0.687 30.729 30.300 -0.431 0.000 1.459 50 R HN -0.058 nan 8.270 nan 0.000 0.553 51 W N 0.147 121.494 121.300 0.078 0.000 2.739 51 W HA 0.513 5.173 4.660 0.000 0.000 0.331 51 W C -0.897 175.684 176.519 0.104 0.000 1.049 51 W CA -0.846 56.556 57.345 0.094 0.000 1.234 51 W CB 2.007 31.514 29.460 0.077 0.000 1.404 51 W HN -0.357 nan 8.180 nan 0.000 0.477 52 V N 4.627 124.748 119.914 0.345 0.000 2.525 52 V HA 0.353 4.474 4.120 0.000 0.000 0.299 52 V C -0.795 175.454 176.094 0.259 0.000 1.034 52 V CA -0.978 61.474 62.300 0.252 0.000 0.863 52 V CB 1.406 33.338 31.823 0.182 0.000 0.999 52 V HN 0.389 nan 8.190 nan 0.000 0.423 53 L N 4.410 125.770 121.223 0.228 0.000 2.312 53 L HA 0.832 5.172 4.340 0.000 0.000 0.281 53 L C 0.219 177.189 176.870 0.166 0.000 1.070 53 L CA 1.163 56.127 54.840 0.207 0.000 0.805 53 L CB 1.642 43.816 42.059 0.190 0.000 1.174 53 L HN 0.901 nan 8.230 nan 0.000 0.434 54 T N 3.031 117.666 114.554 0.136 0.000 2.681 54 T HA 0.812 5.162 4.350 0.000 0.000 0.296 54 T C -1.400 173.308 174.700 0.013 0.000 1.157 54 T CA -0.142 62.005 62.100 0.078 0.000 1.025 54 T CB 1.238 70.141 68.868 0.059 0.000 1.441 54 T HN 0.814 nan 8.240 nan 0.000 0.504 55 A N 0.878 123.647 122.820 -0.085 0.000 2.274 55 A HA 0.709 5.029 4.320 0.000 0.000 0.309 55 A C 1.473 178.874 177.584 -0.304 0.000 1.226 55 A CA 0.148 52.073 52.037 -0.187 0.000 0.853 55 A CB 0.280 19.134 19.000 -0.244 0.000 1.146 55 A HN 1.285 nan 8.150 nan 0.000 0.518 56 A N 1.704 124.337 122.820 -0.312 0.000 2.148 56 A HA -0.213 4.108 4.320 0.000 0.000 0.222 56 A C 1.686 179.148 177.584 -0.204 0.000 1.161 56 A CA 1.938 53.747 52.037 -0.380 0.000 0.662 56 A CB -0.989 17.496 19.000 -0.858 0.000 0.799 56 A HN 1.072 nan 8.150 nan 0.000 0.466 57 H N -3.053 115.969 119.070 -0.080 0.000 2.548 57 H HA 0.035 4.591 4.556 0.000 0.000 0.268 57 H C 1.548 176.919 175.328 0.071 0.000 0.975 57 H CA 1.012 57.121 56.048 0.102 0.000 1.195 57 H CB -0.642 29.200 29.762 0.133 0.000 1.397 57 H HN 0.410 nan 8.280 nan 0.000 0.572 58 c N 1.431 119.866 118.600 -0.276 0.000 2.522 58 c HA 0.301 4.872 4.570 0.000 0.000 0.271 58 c C 1.100 175.182 174.090 -0.014 0.000 1.425 58 c CA -0.128 56.133 56.329 -0.113 0.000 1.751 58 c CB -1.147 41.262 42.510 -0.169 0.000 1.775 58 c HN 0.352 nan 8.230 nan 0.000 0.557 59 L N -0.147 121.077 121.223 0.002 0.000 2.309 59 L HA 0.441 4.781 4.340 0.000 0.000 0.261 59 L C 0.623 177.512 176.870 0.032 0.000 1.021 59 L CA -0.213 54.640 54.840 0.022 0.000 0.823 59 L CB 1.948 44.025 42.059 0.029 0.000 1.366 59 L HN 0.074 nan 8.230 nan 0.000 0.423 60 T N -2.367 112.176 114.554 -0.019 0.000 2.849 60 T HA 0.273 4.623 4.350 0.000 0.000 0.276 60 T C 0.971 175.659 174.700 -0.019 0.000 0.971 60 T CA -0.741 61.347 62.100 -0.019 0.000 0.949 60 T CB 1.156 70.011 68.868 -0.021 0.000 1.093 60 T HN 0.229 nan 8.240 nan 0.000 0.545 61 V N 0.690 120.590 119.914 -0.023 0.000 3.041 61 V HA -0.029 4.091 4.120 0.000 0.000 0.260 61 V C 1.788 177.869 176.094 -0.022 0.000 1.105 61 V CA 1.269 63.554 62.300 -0.024 0.000 1.125 61 V CB -0.780 31.023 31.823 -0.033 0.000 0.730 61 V HN 0.794 nan 8.190 nan 0.000 0.479 62 D N 0.041 120.426 120.400 -0.024 0.000 2.355 62 D HA -0.053 4.587 4.640 0.000 0.000 0.218 62 D C 1.473 177.753 176.300 -0.033 0.000 1.004 62 D CA 0.640 54.624 54.000 -0.026 0.000 0.880 62 D CB 0.194 40.979 40.800 -0.025 0.000 0.911 62 D HN 0.429 nan 8.370 nan 0.000 0.528 63 D N -0.083 120.297 120.400 -0.033 0.000 2.162 63 D HA 0.068 4.708 4.640 0.000 0.000 0.205 63 D C 0.884 177.154 176.300 -0.050 0.000 0.964 63 D CA 0.361 54.334 54.000 -0.045 0.000 0.847 63 D CB 0.411 41.188 40.800 -0.038 0.000 0.988 63 D HN 0.123 nan 8.370 nan 0.000 0.480 64 L N 0.664 121.872 121.223 -0.026 0.000 2.453 64 L HA 0.347 4.687 4.340 0.000 0.000 0.261 64 L C -0.535 176.341 176.870 0.011 0.000 1.179 64 L CA -0.512 54.325 54.840 -0.006 0.000 0.813 64 L CB 0.805 42.873 42.059 0.017 0.000 1.110 64 L HN 0.005 nan 8.230 nan 0.000 0.466 65 L N 2.036 123.289 121.223 0.050 0.000 2.505 65 L HA 0.427 4.768 4.340 0.000 0.000 0.266 65 L C -0.863 176.091 176.870 0.139 0.000 0.954 65 L CA -0.124 54.773 54.840 0.094 0.000 0.852 65 L CB 2.085 44.222 42.059 0.130 0.000 1.282 65 L HN 0.152 nan 8.230 nan 0.000 0.403 66 V N 5.394 125.373 119.914 0.108 0.000 2.383 66 V HA 0.573 4.693 4.120 0.000 0.000 0.275 66 V C -0.060 176.092 176.094 0.097 0.000 1.036 66 V CA -0.597 61.767 62.300 0.107 0.000 0.889 66 V CB 1.390 33.264 31.823 0.085 0.000 0.985 66 V HN 0.590 nan 8.190 nan 0.000 0.459 67 R N 5.867 126.418 120.500 0.085 0.000 2.310 67 R HA 0.612 4.952 4.340 0.000 0.000 0.324 67 R C -1.023 175.318 176.300 0.068 0.000 0.955 67 R CA -0.402 55.720 56.100 0.036 0.000 0.830 67 R CB 1.813 32.068 30.300 -0.075 0.000 1.154 67 R HN 0.577 nan 8.270 nan 0.000 0.458 68 I N -0.028 120.584 120.570 0.070 0.000 2.562 68 I HA 0.319 4.489 4.170 0.000 0.000 0.301 68 I C 1.134 177.300 176.117 0.082 0.000 1.003 68 I CA -0.455 60.904 61.300 0.099 0.000 1.127 68 I CB 2.007 40.067 38.000 0.099 0.000 1.304 68 I HN 0.835 nan 8.210 nan 0.000 0.446 69 G N 3.193 112.058 108.800 0.108 0.000 2.153 69 G HA2 -0.299 3.661 3.960 0.000 0.000 0.252 69 G HA3 -0.299 3.661 3.960 0.000 0.000 0.252 69 G C 0.085 175.014 174.900 0.047 0.000 0.994 69 G CA 0.181 45.336 45.100 0.093 0.000 0.698 69 G HN 0.660 nan 8.290 nan 0.000 0.521 70 K N -0.604 119.868 120.400 0.121 0.000 2.174 70 K HA 0.595 4.915 4.320 0.000 0.000 0.275 70 K C 0.706 177.537 176.600 0.384 0.000 1.015 70 K CA -0.565 55.790 56.287 0.113 0.000 0.933 70 K CB 0.486 32.958 32.500 -0.047 0.000 1.025 70 K HN 0.332 nan 8.250 nan 0.000 0.463 71 H N 0.468 119.631 119.070 0.155 0.000 3.398 71 H HA 0.339 4.896 4.556 0.000 0.000 0.260 71 H C -0.873 174.600 175.328 0.241 0.000 1.189 71 H CA -0.159 56.027 56.048 0.229 0.000 1.145 71 H CB 0.736 30.509 29.762 0.017 0.000 1.599 71 H HN 0.394 nan 8.280 nan 0.000 0.615 72 S N -0.473 115.247 115.700 0.034 0.000 2.664 72 S HA 0.376 4.846 4.470 0.000 0.000 0.304 72 S C 1.012 175.438 174.600 -0.291 0.000 1.099 72 S CA -0.753 57.384 58.200 -0.106 0.000 1.003 72 S CB 1.834 64.957 63.200 -0.128 0.000 1.092 72 S HN 0.505 nan 8.310 nan 0.000 0.525 73 R N 0.106 120.410 120.500 -0.326 0.000 2.066 73 R HA -0.013 4.327 4.340 0.000 0.000 0.224 73 R C 1.773 177.763 176.300 -0.517 0.000 1.122 73 R CA 1.999 57.731 56.100 -0.612 0.000 0.974 73 R CB -0.526 29.599 30.300 -0.291 0.000 0.871 73 R HN 0.818 nan 8.270 nan 0.000 0.435 74 T N -2.129 112.243 114.554 -0.303 0.000 3.042 74 T HA 0.147 4.497 4.350 0.000 0.000 0.245 74 T C 1.020 175.605 174.700 -0.192 0.000 1.029 74 T CA -0.347 61.611 62.100 -0.237 0.000 1.120 74 T CB -0.134 68.657 68.868 -0.128 0.000 0.917 74 T HN 0.036 nan 8.240 nan 0.000 0.467 75 R N 1.514 121.924 120.500 -0.150 0.000 2.486 75 R HA 0.132 4.473 4.340 0.000 0.000 0.303 75 R C 0.192 176.441 176.300 -0.085 0.000 0.958 75 R CA -0.294 55.752 56.100 -0.091 0.000 1.077 75 R CB -0.150 30.098 30.300 -0.087 0.000 0.921 75 R HN 0.493 nan 8.270 nan 0.000 0.406 76 Y N 3.657 123.876 120.300 -0.136 0.000 2.555 76 Y HA 0.063 4.613 4.550 0.000 0.000 0.447 76 Y C 1.248 177.089 175.900 -0.098 0.000 1.389 76 Y CA 0.289 58.314 58.100 -0.125 0.000 2.017 76 Y CB 0.399 38.806 38.460 -0.088 0.000 1.787 76 Y HN 0.641 nan 8.280 nan 0.000 0.655 77 R N -1.017 119.029 120.500 -0.757 0.000 3.350 77 R HA 0.247 4.587 4.340 0.000 0.000 0.148 77 R C 0.955 177.076 176.300 -0.298 0.000 0.732 77 R CA 0.134 55.897 56.100 -0.561 0.000 1.152 77 R CB 0.198 30.405 30.300 -0.155 0.000 1.613 77 R HN 0.387 nan 8.270 nan 0.000 0.529 78 K N 0.728 120.999 120.400 -0.216 0.000 2.372 78 K HA 0.212 4.532 4.320 0.000 0.000 0.200 78 K C 0.817 177.341 176.600 -0.126 0.000 1.022 78 K CA 0.834 57.043 56.287 -0.130 0.000 1.125 78 K CB 1.542 33.994 32.500 -0.080 0.000 0.855 78 K HN 0.289 nan 8.250 nan 0.000 0.524 79 V N -2.374 117.423 119.914 -0.195 0.000 3.332 79 V HA 0.193 4.313 4.120 0.000 0.000 0.263 79 V C 0.124 176.127 176.094 -0.152 0.000 1.562 79 V CA -0.458 61.723 62.300 -0.199 0.000 1.040 79 V CB 0.106 31.651 31.823 -0.462 0.000 0.857 79 V HN 0.141 nan 8.190 nan 0.000 0.428 80 E N 1.830 121.922 120.200 -0.181 0.000 2.197 80 E HA 0.559 4.909 4.350 0.000 0.000 0.281 80 E C -0.760 175.800 176.600 -0.066 0.000 0.995 80 E CA -0.723 55.607 56.400 -0.118 0.000 0.808 80 E CB 1.446 31.049 29.700 -0.161 0.000 1.093 80 E HN 0.398 nan 8.360 nan 0.000 0.394 81 K N 4.011 124.410 120.400 -0.002 0.000 2.240 81 K HA 0.402 4.722 4.320 0.000 0.000 0.271 81 K C -0.407 176.220 176.600 0.045 0.000 1.018 81 K CA -0.567 55.737 56.287 0.028 0.000 0.874 81 K CB 1.293 33.818 32.500 0.043 0.000 1.098 81 K HN 0.553 nan 8.250 nan 0.000 0.458 82 I N 1.291 121.899 120.570 0.064 0.000 2.428 82 I HA 0.213 4.383 4.170 0.000 0.000 0.296 82 I C 0.329 176.483 176.117 0.062 0.000 0.985 82 I CA -0.310 61.036 61.300 0.077 0.000 1.260 82 I CB 1.786 39.852 38.000 0.110 0.000 1.389 82 I HN 0.539 nan 8.210 nan 0.000 0.484 83 S N 5.877 121.612 115.700 0.058 0.000 2.661 83 S HA 0.738 5.208 4.470 0.000 0.000 0.285 83 S C -0.939 173.682 174.600 0.034 0.000 1.138 83 S CA -0.778 57.444 58.200 0.038 0.000 0.855 83 S CB 1.750 64.966 63.200 0.028 0.000 1.136 83 S HN 0.511 nan 8.310 nan 0.000 0.484 84 M N 2.663 122.271 119.600 0.014 0.000 2.535 84 M HA 0.466 4.946 4.480 0.000 0.000 0.314 84 M C -1.362 174.931 176.300 -0.013 0.000 1.153 84 M CA -0.812 54.492 55.300 0.006 0.000 0.924 84 M CB 1.608 34.208 32.600 0.001 0.000 1.710 84 M HN 0.457 nan 8.290 nan 0.000 0.451 85 L N 0.800 122.015 121.223 -0.012 0.000 2.468 85 L HA 0.329 4.669 4.340 0.000 0.000 0.254 85 L C 0.589 177.431 176.870 -0.046 0.000 1.171 85 L CA 0.278 55.100 54.840 -0.030 0.000 0.809 85 L CB 0.007 42.057 42.059 -0.014 0.000 1.155 85 L HN 0.642 nan 8.230 nan 0.000 0.473 86 D N -1.372 118.988 120.400 -0.067 0.000 3.137 86 D HA 0.184 4.824 4.640 0.000 0.000 0.236 86 D C -0.013 176.238 176.300 -0.082 0.000 1.557 86 D CA 0.477 54.437 54.000 -0.067 0.000 1.305 86 D CB 0.691 41.443 40.800 -0.079 0.000 1.065 86 D HN 0.343 nan 8.370 nan 0.000 0.290 87 K N 0.632 120.960 120.400 -0.121 0.000 2.258 87 K HA 0.622 4.942 4.320 0.000 0.000 0.236 87 K C -0.345 176.091 176.600 -0.273 0.000 1.008 87 K CA -0.632 55.506 56.287 -0.248 0.000 0.869 87 K CB 2.070 34.316 32.500 -0.423 0.000 1.171 87 K HN 0.097 nan 8.250 nan 0.000 0.447 88 I N 1.751 122.101 120.570 -0.368 0.000 2.497 88 I HA 0.214 4.384 4.170 0.000 0.000 0.284 88 I C -1.366 174.634 176.117 -0.195 0.000 1.060 88 I CA -0.845 60.357 61.300 -0.163 0.000 1.071 88 I CB 1.147 39.124 38.000 -0.039 0.000 1.216 88 I HN 0.391 nan 8.210 nan 0.000 0.442 89 Y N 6.608 127.069 120.300 0.269 0.000 2.353 89 Y HA 0.562 5.112 4.550 0.000 0.000 0.340 89 Y C 0.133 176.302 175.900 0.449 0.000 0.972 89 Y CA -0.603 57.713 58.100 0.360 0.000 1.157 89 Y CB 1.009 39.677 38.460 0.347 0.000 1.157 89 Y HN 0.328 nan 8.280 nan 0.000 0.495 90 I N 3.371 124.217 120.570 0.460 0.000 2.404 90 I HA 0.181 4.352 4.170 0.000 0.000 0.293 90 I C 0.198 176.422 176.117 0.178 0.000 0.992 90 I CA -1.042 60.413 61.300 0.259 0.000 1.149 90 I CB 1.041 39.173 38.000 0.221 0.000 1.315 90 I HN 0.587 nan 8.210 nan 0.000 0.446 91 H N 8.284 127.124 119.070 -0.383 0.000 3.094 91 H HA 0.008 4.564 4.556 0.000 0.000 0.320 91 H C -1.589 173.697 175.328 -0.071 0.000 1.000 91 H CA -0.718 54.941 56.048 -0.648 0.000 1.413 91 H CB 1.291 30.536 29.762 -0.860 0.000 1.405 91 H HN 0.415 nan 8.280 nan 0.000 0.586 92 P HA -0.150 nan 4.420 nan 0.000 0.213 92 P C 0.558 178.012 177.300 0.257 0.000 1.170 92 P CA 1.163 64.388 63.100 0.207 0.000 0.898 92 P CB 0.327 32.120 31.700 0.155 0.000 0.787 93 R N -0.056 120.654 120.500 0.350 0.000 4.779 93 R HA 0.109 4.449 4.340 0.000 0.000 0.217 93 R C 0.135 176.504 176.300 0.114 0.000 1.934 93 R CA -0.536 55.670 56.100 0.177 0.000 1.623 93 R CB -1.688 28.689 30.300 0.129 0.000 1.364 93 R HN 0.317 nan 8.270 nan 0.000 0.799 94 Y N 1.324 121.642 120.300 0.030 0.000 2.336 94 Y HA 0.171 4.721 4.550 0.000 0.000 0.335 94 Y C 0.069 175.956 175.900 -0.022 0.000 1.046 94 Y CA -1.638 56.453 58.100 -0.015 0.000 1.198 94 Y CB 0.619 39.119 38.460 0.067 0.000 1.182 94 Y HN -0.001 nan 8.280 nan 0.000 0.502 95 N N 8.186 126.937 118.700 0.084 0.000 3.188 95 N HA -0.002 4.738 4.740 0.000 0.000 0.279 95 N C 0.176 175.535 175.510 -0.252 0.000 1.213 95 N CA -0.361 52.570 53.050 -0.197 0.000 1.138 95 N CB -0.299 38.122 38.487 -0.110 0.000 1.417 95 N HN 0.862 nan 8.380 nan 0.000 0.526 96 W N 2.657 123.606 121.300 -0.586 0.000 3.278 96 W HA 0.090 4.750 4.660 0.000 0.000 0.375 96 W C 0.772 177.147 176.519 -0.241 0.000 1.110 96 W CA -0.392 56.686 57.345 -0.444 0.000 1.814 96 W CB -0.725 28.324 29.460 -0.686 0.000 0.899 96 W HN 0.389 nan 8.180 nan 0.000 0.774 97 E N 3.417 123.452 120.200 -0.276 0.000 2.573 97 E HA -0.392 3.958 4.350 0.000 0.000 0.246 97 E C 0.673 177.152 176.600 -0.203 0.000 1.201 97 E CA 2.974 59.246 56.400 -0.213 0.000 0.930 97 E CB -0.523 29.060 29.700 -0.195 0.000 0.770 97 E HN 0.591 nan 8.360 nan 0.000 0.449 98 N N -2.292 116.275 118.700 -0.221 0.000 2.092 98 N HA 0.005 4.745 4.740 0.000 0.000 0.218 98 N C -0.116 175.240 175.510 -0.258 0.000 1.428 98 N CA 0.426 53.319 53.050 -0.262 0.000 0.961 98 N CB -1.018 37.376 38.487 -0.156 0.000 1.148 98 N HN 0.153 nan 8.380 nan 0.000 0.586 99 L N 0.007 121.126 121.223 -0.174 0.000 3.737 99 L HA -0.263 4.077 4.340 0.000 0.000 0.418 99 L C -0.384 176.559 176.870 0.123 0.000 1.216 99 L CA 0.894 55.745 54.840 0.019 0.000 0.915 99 L CB -1.183 40.754 42.059 -0.203 0.000 1.834 99 L HN 0.399 nan 8.230 nan 0.000 0.943 100 D N 0.473 120.922 120.400 0.083 0.000 2.357 100 D HA 0.197 4.837 4.640 0.000 0.000 0.242 100 D C 0.809 177.146 176.300 0.062 0.000 1.153 100 D CA 0.082 54.116 54.000 0.057 0.000 0.918 100 D CB 0.477 41.273 40.800 -0.006 0.000 1.181 100 D HN 0.166 nan 8.370 nan 0.000 0.435 101 R N 0.937 121.398 120.500 -0.066 0.000 3.322 101 R HA -0.241 4.099 4.340 0.000 0.000 0.253 101 R C -0.742 175.398 176.300 -0.267 0.000 0.987 101 R CA 0.524 56.475 56.100 -0.248 0.000 0.666 101 R CB -1.462 28.520 30.300 -0.529 0.000 1.072 101 R HN 0.403 nan 8.270 nan 0.000 0.447 102 D N 1.154 121.445 120.400 -0.183 0.000 2.608 102 D HA 0.280 4.920 4.640 0.000 0.000 0.224 102 D C -0.187 175.984 176.300 -0.215 0.000 1.123 102 D CA 0.087 53.908 54.000 -0.299 0.000 1.030 102 D CB 0.180 40.960 40.800 -0.034 0.000 1.093 102 D HN 0.361 nan 8.370 nan 0.000 0.497 103 I N 0.655 121.062 120.570 -0.270 0.000 2.722 103 I HA 0.722 4.892 4.170 0.000 0.000 0.295 103 I C -1.695 174.340 176.117 -0.135 0.000 1.161 103 I CA -0.674 60.544 61.300 -0.136 0.000 1.032 103 I CB 1.718 39.683 38.000 -0.058 0.000 1.244 103 I HN 0.206 nan 8.210 nan 0.000 0.421 104 A N 6.400 129.231 122.820 0.018 0.000 2.572 104 A HA 0.837 5.157 4.320 0.000 0.000 0.295 104 A C -2.288 175.466 177.584 0.284 0.000 1.072 104 A CA -0.507 51.614 52.037 0.139 0.000 0.691 104 A CB 1.872 20.919 19.000 0.078 0.000 1.291 104 A HN 0.624 nan 8.150 nan 0.000 0.404 105 L N 1.076 122.562 121.223 0.437 0.000 2.385 105 L HA 0.709 5.049 4.340 0.000 0.000 0.273 105 L C -1.310 175.859 176.870 0.499 0.000 0.990 105 L CA -0.186 54.942 54.840 0.481 0.000 0.821 105 L CB 1.683 44.055 42.059 0.521 0.000 1.279 105 L HN 0.646 nan 8.230 nan 0.000 0.412 106 L N 4.244 125.709 121.223 0.403 0.000 2.322 106 L HA 0.584 4.924 4.340 0.000 0.000 0.281 106 L C -0.187 176.822 176.870 0.233 0.000 1.014 106 L CA -0.731 54.269 54.840 0.266 0.000 0.815 106 L CB 1.501 43.650 42.059 0.149 0.000 1.247 106 L HN 0.488 nan 8.230 nan 0.000 0.421 107 K N 3.676 124.110 120.400 0.058 0.000 2.183 107 K HA 0.526 4.846 4.320 0.000 0.000 0.274 107 K C -0.858 175.576 176.600 -0.276 0.000 1.009 107 K CA -0.600 55.449 56.287 -0.398 0.000 0.888 107 K CB 1.160 33.354 32.500 -0.509 0.000 1.078 107 K HN 0.567 nan 8.250 nan 0.000 0.459 108 L N 3.799 124.819 121.223 -0.338 0.000 2.395 108 L HA 0.206 4.546 4.340 0.000 0.000 0.269 108 L C 1.207 177.973 176.870 -0.174 0.000 1.133 108 L CA -0.086 54.644 54.840 -0.184 0.000 0.812 108 L CB 0.760 42.736 42.059 -0.138 0.000 1.125 108 L HN 0.646 nan 8.230 nan 0.000 0.452 109 K N 2.878 123.218 120.400 -0.100 0.000 2.551 109 K HA 0.111 4.431 4.320 0.000 0.000 0.204 109 K C -0.149 176.415 176.600 -0.060 0.000 1.033 109 K CA 0.073 56.315 56.287 -0.076 0.000 1.187 109 K CB 0.093 32.565 32.500 -0.047 0.000 0.900 109 K HN 0.457 nan 8.250 nan 0.000 0.499 110 R N 0.944 121.400 120.500 -0.072 0.000 3.262 110 R HA 0.119 4.459 4.340 0.000 0.000 0.270 110 R C -3.357 172.914 176.300 -0.049 0.000 1.147 110 R CA -0.978 55.094 56.100 -0.047 0.000 1.189 110 R CB 1.108 31.395 30.300 -0.022 0.000 1.271 110 R HN -0.085 nan 8.270 nan 0.000 0.447 111 P HA 0.159 nan 4.420 nan 0.000 0.276 111 P C 0.283 177.584 177.300 0.000 0.000 1.264 111 P CA -0.386 62.697 63.100 -0.028 0.000 0.769 111 P CB 0.261 31.952 31.700 -0.016 0.000 0.840 112 I N 0.076 120.653 120.570 0.012 0.000 2.938 112 I HA 0.166 4.336 4.170 0.000 0.000 0.285 112 I C 0.766 176.907 176.117 0.040 0.000 1.182 112 I CA -0.130 61.188 61.300 0.030 0.000 1.388 112 I CB -0.336 37.690 38.000 0.042 0.000 1.390 112 I HN 0.202 nan 8.210 nan 0.000 0.600 113 E N 3.947 124.172 120.200 0.041 0.000 1.865 113 E HA 0.162 4.512 4.350 0.000 0.000 0.269 113 E C -0.958 175.676 176.600 0.056 0.000 1.177 113 E CA -0.652 55.774 56.400 0.043 0.000 0.932 113 E CB 0.062 29.784 29.700 0.036 0.000 1.066 113 E HN 0.476 nan 8.360 nan 0.000 0.405 114 L N 3.046 124.310 121.223 0.068 0.000 2.660 114 L HA -0.077 4.263 4.340 0.000 0.000 0.272 114 L C 0.624 177.531 176.870 0.062 0.000 1.194 114 L CA 0.921 55.816 54.840 0.091 0.000 0.945 114 L CB 0.088 42.224 42.059 0.128 0.000 1.212 114 L HN 0.279 nan 8.230 nan 0.000 0.490 115 S N 1.349 117.081 115.700 0.053 0.000 2.776 115 S HA 0.318 4.788 4.470 0.000 0.000 0.306 115 S C 0.569 175.095 174.600 -0.123 0.000 1.114 115 S CA -0.759 57.438 58.200 -0.004 0.000 0.973 115 S CB 0.975 64.218 63.200 0.072 0.000 1.250 115 S HN 0.587 nan 8.310 nan 0.000 0.549 116 D N -0.083 120.132 120.400 -0.309 0.000 2.309 116 D HA -0.027 4.613 4.640 0.000 0.000 0.212 116 D C 0.705 176.583 176.300 -0.703 0.000 0.968 116 D CA 1.358 55.008 54.000 -0.584 0.000 0.882 116 D CB -0.112 40.194 40.800 -0.823 0.000 0.918 116 D HN 0.500 nan 8.370 nan 0.000 0.503 117 Y N -0.849 119.404 120.300 -0.078 0.000 2.498 117 Y HA 0.307 4.857 4.550 0.000 0.000 0.259 117 Y C 0.588 176.461 175.900 -0.045 0.000 1.086 117 Y CA -0.404 57.643 58.100 -0.089 0.000 1.287 117 Y CB 0.471 38.883 38.460 -0.080 0.000 1.146 117 Y HN -0.197 nan 8.280 nan 0.000 0.523 118 I N 1.049 121.694 120.570 0.124 0.000 2.347 118 I HA 0.242 4.412 4.170 0.000 0.000 0.283 118 I C -0.950 175.283 176.117 0.192 0.000 1.058 118 I CA -0.116 61.266 61.300 0.135 0.000 1.202 118 I CB 0.283 38.358 38.000 0.124 0.000 1.386 118 I HN 0.048 nan 8.210 nan 0.000 0.475 119 H N 7.148 126.258 119.070 0.066 0.000 3.277 119 H HA 0.403 4.959 4.556 0.000 0.000 0.329 119 H C -2.754 172.749 175.328 0.292 0.000 1.034 119 H CA -1.745 54.374 56.048 0.119 0.000 1.530 119 H CB 1.943 31.738 29.762 0.055 0.000 1.837 119 H HN 0.221 nan 8.280 nan 0.000 0.493 120 P HA -0.086 nan 4.420 nan 0.000 0.269 120 P C -0.055 177.264 177.300 0.030 0.000 1.205 120 P CA 0.057 63.218 63.100 0.101 0.000 0.780 120 P CB 1.321 33.022 31.700 0.001 0.000 0.858 121 V N 1.682 121.496 119.914 -0.166 0.000 3.109 121 V HA 0.288 4.408 4.120 0.000 0.000 0.317 121 V C -0.081 175.799 176.094 -0.356 0.000 1.074 121 V CA -0.482 61.437 62.300 -0.636 0.000 1.033 121 V CB 1.570 32.818 31.823 -0.957 0.000 1.111 121 V HN 0.702 nan 8.190 nan 0.000 0.458 122 C N 4.029 123.078 119.300 -0.420 0.000 2.364 122 C HA 0.603 5.063 4.460 0.000 0.000 0.356 122 C C 0.129 175.111 174.990 -0.014 0.000 1.201 122 C CA -0.795 58.057 59.018 -0.277 0.000 2.227 122 C CB 0.575 27.898 27.740 -0.694 0.000 2.387 122 C HN 0.760 nan 8.230 nan 0.000 0.546 123 L N 2.805 124.123 121.223 0.158 0.000 2.375 123 L HA 0.442 4.782 4.340 0.000 0.000 0.268 123 L C -2.125 174.978 176.870 0.389 0.000 1.058 123 L CA -1.458 53.528 54.840 0.242 0.000 0.803 123 L CB 0.935 43.091 42.059 0.162 0.000 1.212 123 L HN 0.412 nan 8.230 nan 0.000 0.451 124 P HA 0.131 nan 4.420 nan 0.000 0.271 124 P C -1.798 175.601 177.300 0.165 0.000 1.216 124 P CA -0.405 62.773 63.100 0.129 0.000 0.776 124 P CB 0.371 32.169 31.700 0.163 0.000 0.881 125 D N -0.400 119.931 120.400 -0.115 0.000 2.252 125 D HA 0.226 4.866 4.640 0.000 0.000 0.245 125 D C 1.079 177.253 176.300 -0.211 0.000 1.009 125 D CA -1.023 52.972 54.000 -0.009 0.000 0.870 125 D CB 1.274 42.046 40.800 -0.046 0.000 1.251 125 D HN 0.118 nan 8.370 nan 0.000 0.460 126 K N 0.462 120.836 120.400 -0.044 0.000 2.148 126 K HA -0.381 3.939 4.320 0.000 0.000 0.213 126 K C 1.464 177.879 176.600 -0.308 0.000 1.050 126 K CA 2.056 58.236 56.287 -0.179 0.000 0.932 126 K CB -0.007 32.518 32.500 0.041 0.000 0.717 126 K HN 0.512 nan 8.250 nan 0.000 0.462 127 Q N -0.126 119.547 119.800 -0.212 0.000 2.049 127 Q HA -0.005 4.335 4.340 0.000 0.000 0.198 127 Q C 0.469 176.312 176.000 -0.261 0.000 0.971 127 Q CA 1.069 56.756 55.803 -0.193 0.000 0.833 127 Q CB -0.246 28.415 28.738 -0.127 0.000 0.896 127 Q HN 0.168 nan 8.270 nan 0.000 0.434 128 T N 2.240 116.583 114.554 -0.351 0.000 2.784 128 T HA 0.111 4.461 4.350 0.000 0.000 0.291 128 T C 0.617 175.072 174.700 -0.409 0.000 0.942 128 T CA 0.167 62.015 62.100 -0.419 0.000 1.161 128 T CB 0.403 68.832 68.868 -0.731 0.000 0.885 128 T HN 0.177 nan 8.240 nan 0.000 0.534 129 L N 1.891 123.120 121.223 0.010 0.000 2.198 129 L HA -0.154 4.187 4.340 0.000 0.000 0.476 129 L C 0.889 177.811 176.870 0.088 0.000 0.710 129 L CA 0.875 55.791 54.840 0.128 0.000 3.209 129 L CB -1.484 40.566 42.059 -0.016 0.000 0.666 129 L HN 0.557 nan 8.230 nan 0.000 0.766 130 L N 2.073 123.145 121.223 -0.252 0.000 2.388 130 L HA 0.058 4.398 4.340 0.000 0.000 0.252 130 L C 0.303 176.809 176.870 -0.606 0.000 1.357 130 L CA 0.613 55.209 54.840 -0.406 0.000 1.214 130 L CB -0.532 41.241 42.059 -0.477 0.000 1.392 130 L HN 0.194 nan 8.230 nan 0.000 0.432 131 H N 0.927 119.713 119.070 -0.472 0.000 2.524 131 H HA 0.522 5.078 4.556 0.000 0.000 0.353 131 H C 0.234 175.154 175.328 -0.681 0.000 1.136 131 H CA -0.695 54.884 56.048 -0.781 0.000 1.193 131 H CB 1.471 30.350 29.762 -1.471 0.000 1.558 131 H HN 0.446 nan 8.280 nan 0.000 0.515 132 A N 2.232 124.860 122.820 -0.320 0.000 2.545 132 A HA 0.382 4.702 4.320 0.000 0.000 0.253 132 A C 1.464 178.935 177.584 -0.188 0.000 1.074 132 A CA 1.124 53.031 52.037 -0.216 0.000 0.760 132 A CB -1.024 17.882 19.000 -0.157 0.000 1.005 132 A HN 1.120 nan 8.150 nan 0.000 0.506 133 G N 2.017 110.781 108.800 -0.060 0.000 2.376 133 G HA2 -0.168 3.792 3.960 0.000 0.000 0.208 133 G HA3 -0.168 3.792 3.960 0.000 0.000 0.208 133 G C 0.035 175.100 174.900 0.276 0.000 1.032 133 G CA -0.160 44.989 45.100 0.082 0.000 0.641 133 G HN 0.658 nan 8.290 nan 0.000 0.503 134 F N 3.660 123.606 119.950 -0.006 0.000 2.541 134 F HA 0.412 4.939 4.527 0.000 0.000 0.378 134 F C 1.293 177.097 175.800 0.007 0.000 1.068 134 F CA -0.593 57.405 58.000 -0.003 0.000 1.199 134 F CB 0.346 39.347 39.000 0.003 0.000 1.091 134 F HN 0.065 nan 8.300 nan 0.000 0.555 135 K N 1.895 122.383 120.400 0.147 0.000 2.295 135 K HA 0.526 4.846 4.320 0.000 0.000 0.270 135 K C 0.504 177.115 176.600 0.019 0.000 1.011 135 K CA -0.216 56.111 56.287 0.066 0.000 0.953 135 K CB 0.785 33.299 32.500 0.023 0.000 0.956 135 K HN 0.824 nan 8.250 nan 0.000 0.477 136 G N 1.626 110.362 108.800 -0.106 0.000 2.687 136 G HA2 0.277 4.237 3.960 0.000 0.000 0.301 136 G HA3 0.277 4.237 3.960 0.000 0.000 0.301 136 G C -1.277 173.200 174.900 -0.705 0.000 1.416 136 G CA -0.694 44.027 45.100 -0.632 0.000 1.005 136 G HN 0.502 nan 8.290 nan 0.000 0.509 137 R N 1.406 121.648 120.500 -0.431 0.000 2.340 137 R HA 0.500 4.840 4.340 0.000 0.000 0.300 137 R C -0.916 175.216 176.300 -0.279 0.000 1.069 137 R CA -0.348 55.628 56.100 -0.206 0.000 0.984 137 R CB 1.409 31.742 30.300 0.055 0.000 1.003 137 R HN 0.407 nan 8.270 nan 0.000 0.459 138 V N 4.569 124.391 119.914 -0.154 0.000 2.531 138 V HA 0.527 4.647 4.120 0.000 0.000 0.301 138 V C -0.815 175.271 176.094 -0.015 0.000 1.034 138 V CA -0.229 62.047 62.300 -0.039 0.000 0.865 138 V CB 2.117 33.995 31.823 0.092 0.000 0.995 138 V HN 0.990 nan 8.190 nan 0.000 0.424 139 T N 3.176 117.717 114.554 -0.022 0.000 2.940 139 T HA 0.984 5.334 4.350 0.000 0.000 0.288 139 T C 0.070 174.697 174.700 -0.122 0.000 1.033 139 T CA -0.429 61.604 62.100 -0.112 0.000 1.033 139 T CB 1.660 70.416 68.868 -0.187 0.000 1.079 139 T HN 1.773 nan 8.240 nan 0.000 0.496 140 G N -0.329 108.320 108.800 -0.252 0.000 2.378 140 G HA2 0.285 4.246 3.960 0.000 0.000 0.302 140 G HA3 0.285 4.246 3.960 0.000 0.000 0.302 140 G C -0.669 174.131 174.900 -0.167 0.000 1.669 140 G CA -0.968 44.011 45.100 -0.202 0.000 0.920 140 G HN 0.699 nan 8.290 nan 0.000 0.697 141 W N 1.779 123.090 121.300 0.017 0.000 3.377 141 W HA 0.289 4.949 4.660 0.000 0.000 0.277 141 W C 1.242 177.766 176.519 0.008 0.000 1.311 141 W CA 0.202 57.545 57.345 -0.003 0.000 1.703 141 W CB 0.372 29.820 29.460 -0.019 0.000 1.095 141 W HN 0.794 nan 8.180 nan 0.000 0.715 142 G N 1.220 110.144 108.800 0.207 0.000 2.621 142 G HA2 -0.011 3.949 3.960 0.000 0.000 0.271 142 G HA3 -0.011 3.949 3.960 0.000 0.000 0.271 142 G C 0.205 175.158 174.900 0.088 0.000 1.236 142 G CA -0.621 44.563 45.100 0.139 0.000 0.958 142 G HN -0.094 nan 8.290 nan 0.000 0.512 143 N N -0.444 118.289 118.700 0.054 0.000 2.138 143 N HA -0.062 4.678 4.740 0.000 0.000 0.271 143 N C 1.354 176.872 175.510 0.014 0.000 1.272 143 N CA 0.339 53.401 53.050 0.019 0.000 0.819 143 N CB 0.555 39.030 38.487 -0.020 0.000 1.052 143 N HN 0.498 nan 8.380 nan 0.000 0.479 144 R N 1.119 121.624 120.500 0.009 0.000 2.312 144 R HA 0.171 4.512 4.340 0.000 0.000 0.205 144 R C 0.297 176.594 176.300 -0.005 0.000 0.904 144 R CA 0.136 56.241 56.100 0.009 0.000 1.052 144 R CB 0.516 30.824 30.300 0.014 0.000 1.014 144 R HN 0.306 nan 8.270 nan 0.000 0.503 145 R N 1.468 121.953 120.500 -0.025 0.000 2.522 145 R HA 0.033 4.373 4.340 0.000 0.000 0.273 145 R C -1.457 174.783 176.300 -0.100 0.000 1.133 145 R CA -0.379 55.694 56.100 -0.044 0.000 0.969 145 R CB 1.373 31.657 30.300 -0.027 0.000 1.235 145 R HN 0.108 nan 8.270 nan 0.000 0.433 146 E N 2.626 122.740 120.200 -0.144 0.000 2.820 146 E HA -0.073 4.277 4.350 0.000 0.000 0.251 146 E C -0.817 175.510 176.600 -0.456 0.000 0.944 146 E CA 0.982 57.206 56.400 -0.294 0.000 0.955 146 E CB 0.443 29.968 29.700 -0.292 0.000 0.904 146 E HN 0.565 nan 8.360 nan 0.000 0.513 147 T N 1.416 115.654 114.554 -0.526 0.000 2.893 147 T HA 0.355 4.705 4.350 0.000 0.000 0.293 147 T C -0.092 174.238 174.700 -0.616 0.000 1.027 147 T CA -0.921 60.854 62.100 -0.542 0.000 0.988 147 T CB 0.584 69.335 68.868 -0.194 0.000 1.043 147 T HN 0.592 nan 8.240 nan 0.000 0.461 148 W N 0.045 121.362 121.300 0.029 0.000 3.290 148 W HA 0.275 4.935 4.660 0.000 0.000 0.287 148 W C 1.030 177.564 176.519 0.025 0.000 1.288 148 W CA -0.759 56.602 57.345 0.027 0.000 1.725 148 W CB -0.170 29.303 29.460 0.022 0.000 1.103 148 W HN 0.617 nan 8.180 nan 0.000 0.670 149 E N 1.380 121.586 120.200 0.011 0.000 1.870 149 E HA -0.193 4.157 4.350 0.000 0.000 0.176 149 E C 1.629 178.236 176.600 0.011 0.000 1.036 149 E CA 1.063 57.469 56.400 0.011 0.000 0.776 149 E CB -1.046 28.659 29.700 0.010 0.000 1.091 149 E HN 0.484 nan 8.360 nan 0.000 0.507 150 V N -3.001 116.919 119.914 0.011 0.000 2.426 150 V HA -0.014 4.106 4.120 0.000 0.000 0.242 150 V C 1.104 177.209 176.094 0.017 0.000 1.036 150 V CA 0.511 62.815 62.300 0.007 0.000 1.044 150 V CB -0.029 31.792 31.823 -0.003 0.000 0.688 150 V HN 0.051 nan 8.190 nan 0.000 0.462 151 Q N 2.474 122.289 119.800 0.024 0.000 2.293 151 Q HA 0.397 4.737 4.340 0.000 0.000 0.251 151 Q C -2.455 173.573 176.000 0.046 0.000 0.930 151 Q CA -1.694 54.134 55.803 0.042 0.000 0.893 151 Q CB 1.327 30.088 28.738 0.040 0.000 1.215 151 Q HN 0.430 nan 8.270 nan 0.000 0.425 152 P HA 0.152 nan 4.420 nan 0.000 0.286 152 P C -0.125 177.231 177.300 0.093 0.000 1.261 152 P CA -0.184 62.962 63.100 0.078 0.000 0.821 152 P CB 1.305 33.057 31.700 0.087 0.000 1.013 153 S N 1.324 117.052 115.700 0.046 0.000 2.338 153 S HA -0.015 4.455 4.470 0.000 0.000 0.218 153 S C 1.280 175.897 174.600 0.028 0.000 1.032 153 S CA 1.217 59.425 58.200 0.012 0.000 0.999 153 S CB -0.738 62.453 63.200 -0.015 0.000 0.905 153 S HN 0.610 nan 8.310 nan 0.000 0.439 154 V N -1.347 118.570 119.914 0.005 0.000 3.158 154 V HA 0.553 4.674 4.120 0.000 0.000 0.315 154 V C 0.043 176.114 176.094 -0.038 0.000 1.148 154 V CA -1.470 60.780 62.300 -0.084 0.000 1.042 154 V CB 0.787 32.313 31.823 -0.494 0.000 1.101 154 V HN 0.317 nan 8.190 nan 0.000 0.448 155 L N 1.185 122.282 121.223 -0.212 0.000 2.573 155 L HA 0.117 4.458 4.340 0.000 0.000 0.290 155 L C 0.124 176.826 176.870 -0.281 0.000 1.247 155 L CA 0.648 55.165 54.840 -0.538 0.000 0.876 155 L CB 0.495 42.261 42.059 -0.487 0.000 1.123 155 L HN 0.821 nan 8.230 nan 0.000 0.505 156 Q N 1.968 121.586 119.800 -0.303 0.000 2.316 156 Q HA 0.537 4.877 4.340 0.000 0.000 0.264 156 Q C -1.219 174.701 176.000 -0.134 0.000 0.987 156 Q CA -0.328 55.386 55.803 -0.148 0.000 0.852 156 Q CB 2.093 30.776 28.738 -0.092 0.000 1.287 156 Q HN 0.344 nan 8.270 nan 0.000 0.448 157 V N 3.277 123.144 119.914 -0.080 0.000 2.769 157 V HA 0.833 4.953 4.120 0.000 0.000 0.312 157 V C -1.092 174.993 176.094 -0.016 0.000 1.061 157 V CA -0.779 61.484 62.300 -0.061 0.000 0.931 157 V CB 2.150 33.934 31.823 -0.064 0.000 1.010 157 V HN 0.553 nan 8.190 nan 0.000 0.433 158 V N 3.568 123.481 119.914 -0.001 0.000 2.924 158 V HA 0.585 4.705 4.120 0.000 0.000 0.300 158 V C -1.593 174.515 176.094 0.023 0.000 1.227 158 V CA -0.548 61.774 62.300 0.036 0.000 0.954 158 V CB 2.680 34.540 31.823 0.062 0.000 1.055 158 V HN 0.962 nan 8.190 nan 0.000 0.429 159 N N 5.810 124.541 118.700 0.052 0.000 2.446 159 N HA 0.688 5.428 4.740 0.000 0.000 0.265 159 N C -1.100 174.429 175.510 0.030 0.000 0.975 159 N CA -0.175 52.884 53.050 0.015 0.000 0.928 159 N CB 1.497 40.010 38.487 0.043 0.000 1.160 159 N HN 0.615 nan 8.380 nan 0.000 0.495 160 L N 3.307 124.500 121.223 -0.049 0.000 2.329 160 L HA 0.646 4.986 4.340 0.000 0.000 0.279 160 L C -2.092 174.706 176.870 -0.120 0.000 1.014 160 L CA -1.953 52.796 54.840 -0.152 0.000 0.814 160 L CB 2.118 44.168 42.059 -0.014 0.000 1.257 160 L HN 0.274 nan 8.230 nan 0.000 0.424 161 P HA 0.221 nan 4.420 nan 0.000 0.276 161 P C -0.847 176.422 177.300 -0.052 0.000 1.244 161 P CA -0.449 62.588 63.100 -0.105 0.000 0.801 161 P CB 1.214 32.821 31.700 -0.156 0.000 1.006 162 L N 1.205 122.432 121.223 0.007 0.000 2.395 162 L HA 0.317 4.657 4.340 0.000 0.000 0.269 162 L C 0.492 177.287 176.870 -0.126 0.000 1.133 162 L CA -0.771 54.038 54.840 -0.051 0.000 0.812 162 L CB 0.826 42.830 42.059 -0.092 0.000 1.125 162 L HN 0.118 nan 8.230 nan 0.000 0.452 163 V N 1.421 121.225 119.914 -0.183 0.000 2.630 163 V HA 0.200 4.320 4.120 0.000 0.000 0.305 163 V C -0.150 175.827 176.094 -0.196 0.000 1.046 163 V CA -0.865 61.276 62.300 -0.266 0.000 0.934 163 V CB 1.842 33.341 31.823 -0.540 0.000 1.003 163 V HN 0.666 nan 8.190 nan 0.000 0.451 164 E N 2.378 122.478 120.200 -0.167 0.000 2.415 164 E HA 0.119 4.469 4.350 0.000 0.000 0.263 164 E C 1.093 177.641 176.600 -0.087 0.000 0.995 164 E CA 0.147 56.481 56.400 -0.110 0.000 0.915 164 E CB 0.374 30.025 29.700 -0.081 0.000 0.951 164 E HN 0.406 nan 8.360 nan 0.000 0.449 165 R N 4.315 124.790 120.500 -0.042 0.000 2.103 165 R HA -0.148 4.192 4.340 0.000 0.000 0.242 165 R C -0.745 175.570 176.300 0.024 0.000 1.142 165 R CA 1.682 57.788 56.100 0.011 0.000 0.960 165 R CB -0.956 29.368 30.300 0.039 0.000 0.858 165 R HN 0.548 nan 8.270 nan 0.000 0.439 166 P HA -0.100 nan 4.420 nan 0.000 0.221 166 P C 1.184 178.503 177.300 0.031 0.000 1.145 166 P CA 1.196 64.311 63.100 0.025 0.000 0.795 166 P CB 0.049 31.757 31.700 0.013 0.000 0.775 167 V N -0.544 119.367 119.914 -0.004 0.000 2.649 167 V HA -0.128 3.992 4.120 0.000 0.000 0.248 167 V C 2.849 178.952 176.094 0.015 0.000 1.054 167 V CA 1.438 63.732 62.300 -0.010 0.000 1.073 167 V CB -1.334 30.429 31.823 -0.101 0.000 0.699 167 V HN 0.159 nan 8.190 nan 0.000 0.463 168 c N -0.069 118.524 118.600 -0.012 0.000 2.446 168 c HA -0.090 4.480 4.570 0.000 0.000 0.277 168 c C 2.792 177.043 174.090 0.270 0.000 1.275 168 c CA 0.699 57.079 56.329 0.086 0.000 1.727 168 c CB -0.725 41.844 42.510 0.098 0.000 2.010 168 c HN 0.458 nan 8.230 nan 0.000 0.486 169 K N 1.559 122.077 120.400 0.196 0.000 2.032 169 K HA -0.027 4.293 4.320 0.000 0.000 0.209 169 K C 1.175 177.871 176.600 0.161 0.000 1.048 169 K CA 1.381 57.772 56.287 0.173 0.000 0.927 169 K CB -0.339 32.228 32.500 0.112 0.000 0.712 169 K HN 0.443 nan 8.250 nan 0.000 0.441 170 A N -0.208 122.694 122.820 0.137 0.000 3.078 170 A HA 0.303 4.623 4.320 0.000 0.000 0.279 170 A C 0.617 178.304 177.584 0.172 0.000 1.594 170 A CA 0.360 52.473 52.037 0.127 0.000 1.301 170 A CB -0.085 18.971 19.000 0.094 0.000 1.162 170 A HN 0.207 nan 8.150 nan 0.000 0.585 171 S N -0.050 115.777 115.700 0.211 0.000 2.462 171 S HA 0.101 4.571 4.470 0.000 0.000 0.269 171 S C 0.823 175.563 174.600 0.233 0.000 1.005 171 S CA 1.125 59.474 58.200 0.249 0.000 1.260 171 S CB -0.094 63.329 63.200 0.372 0.000 0.990 171 S HN 1.006 nan 8.310 nan 0.000 0.477 172 T N -0.424 114.286 114.554 0.261 0.000 2.645 172 T HA 0.623 4.973 4.350 0.000 0.000 0.273 172 T C 0.207 175.005 174.700 0.164 0.000 0.960 172 T CA -0.739 61.508 62.100 0.244 0.000 1.051 172 T CB 1.366 70.446 68.868 0.353 0.000 1.366 172 T HN 0.122 nan 8.240 nan 0.000 0.536 173 R N -1.123 119.457 120.500 0.133 0.000 2.521 173 R HA 0.346 4.686 4.340 0.000 0.000 0.289 173 R C -0.393 175.938 176.300 0.050 0.000 0.936 173 R CA -0.316 55.832 56.100 0.079 0.000 1.089 173 R CB 0.171 30.505 30.300 0.057 0.000 1.348 173 R HN 0.424 nan 8.270 nan 0.000 0.536 174 I N 2.285 122.892 120.570 0.061 0.000 2.588 174 I HA 0.014 4.184 4.170 0.000 0.000 0.283 174 I C 0.999 177.115 176.117 -0.000 0.000 1.119 174 I CA -0.036 61.261 61.300 -0.006 0.000 1.419 174 I CB 0.404 38.374 38.000 -0.049 0.000 1.394 174 I HN -0.110 nan 8.210 nan 0.000 0.562 175 R N 6.808 127.289 120.500 -0.032 0.000 2.543 175 R HA 0.072 4.412 4.340 0.000 0.000 0.348 175 R C -0.790 175.502 176.300 -0.014 0.000 0.981 175 R CA -0.264 55.825 56.100 -0.019 0.000 1.019 175 R CB -0.152 30.126 30.300 -0.036 0.000 0.944 175 R HN 0.411 nan 8.270 nan 0.000 0.425 176 I N 5.153 125.731 120.570 0.013 0.000 2.371 176 I HA 0.086 4.256 4.170 0.000 0.000 0.290 176 I C 1.071 177.215 176.117 0.046 0.000 1.028 176 I CA -0.058 61.255 61.300 0.022 0.000 1.345 176 I CB 0.860 38.901 38.000 0.069 0.000 1.407 176 I HN 0.644 nan 8.210 nan 0.000 0.501 177 T N 2.103 116.687 114.554 0.050 0.000 2.892 177 T HA 0.329 4.679 4.350 0.000 0.000 0.280 177 T C 0.497 175.248 174.700 0.085 0.000 1.004 177 T CA -0.712 61.418 62.100 0.050 0.000 0.950 177 T CB 1.226 70.110 68.868 0.027 0.000 1.309 177 T HN 0.613 nan 8.240 nan 0.000 0.592 178 D N -0.993 119.446 120.400 0.064 0.000 2.491 178 D HA 0.091 4.731 4.640 0.000 0.000 0.228 178 D C 0.142 176.485 176.300 0.071 0.000 1.183 178 D CA -0.281 53.766 54.000 0.080 0.000 0.827 178 D CB -0.469 40.351 40.800 0.033 0.000 0.989 178 D HN 0.517 nan 8.370 nan 0.000 0.494 179 N N 0.602 119.361 118.700 0.098 0.000 2.200 179 N HA 0.109 4.849 4.740 0.000 0.000 0.224 179 N C -0.152 175.468 175.510 0.183 0.000 1.179 179 N CA -0.073 53.036 53.050 0.097 0.000 0.877 179 N CB 0.642 39.137 38.487 0.013 0.000 1.072 179 N HN 0.247 nan 8.380 nan 0.000 0.519 180 M N -0.338 119.409 119.600 0.245 0.000 2.346 180 M HA 0.295 4.775 4.480 0.000 0.000 0.287 180 M C -1.955 174.515 176.300 0.284 0.000 1.100 180 M CA -0.754 54.666 55.300 0.199 0.000 0.950 180 M CB 0.822 33.502 32.600 0.134 0.000 1.815 180 M HN -0.155 nan 8.290 nan 0.000 0.497 181 F N 1.763 121.794 119.950 0.135 0.000 2.572 181 F HA 0.973 5.500 4.527 0.000 0.000 0.342 181 F C -0.337 175.476 175.800 0.022 0.000 1.064 181 F CA -0.881 57.148 58.000 0.048 0.000 1.008 181 F CB 0.830 39.748 39.000 -0.136 0.000 1.303 181 F HN 0.989 nan 8.300 nan 0.000 0.492 182 c N 0.881 119.526 118.600 0.075 0.000 2.889 182 c HA 0.997 5.568 4.570 0.000 0.000 0.307 182 c C -0.704 173.329 174.090 -0.097 0.000 1.251 182 c CA -0.280 55.896 56.329 -0.256 0.000 1.593 182 c CB 0.783 42.773 42.510 -0.866 0.000 2.104 182 c HN 1.404 nan 8.230 nan 0.000 0.476 183 A N 1.459 124.257 122.820 -0.036 0.000 2.475 183 A HA 0.769 5.089 4.320 0.000 0.000 0.301 183 A C -1.527 176.093 177.584 0.059 0.000 1.059 183 A CA -0.464 51.580 52.037 0.011 0.000 0.710 183 A CB 0.712 19.766 19.000 0.090 0.000 1.288 183 A HN 0.913 nan 8.150 nan 0.000 0.408 184 Y N 1.618 122.044 120.300 0.210 0.000 2.346 184 Y HA 0.196 4.746 4.550 0.000 0.000 0.330 184 Y C 1.557 177.617 175.900 0.267 0.000 1.178 184 Y CA -0.151 58.052 58.100 0.171 0.000 1.331 184 Y CB 0.845 39.369 38.460 0.107 0.000 1.253 184 Y HN 0.631 nan 8.280 nan 0.000 0.529 185 K N 1.537 122.163 120.400 0.377 0.000 2.365 185 K HA -0.089 4.231 4.320 0.000 0.000 0.199 185 K C 0.433 177.165 176.600 0.221 0.000 1.045 185 K CA 0.308 56.806 56.287 0.353 0.000 0.962 185 K CB -0.269 32.366 32.500 0.225 0.000 0.759 185 K HN 0.673 nan 8.250 nan 0.000 0.469 186 K N 0.774 120.939 120.400 -0.392 0.000 2.406 186 K HA -0.278 4.042 4.320 0.000 0.000 0.443 186 K C 0.045 176.379 176.600 -0.444 0.000 2.139 186 K CA 1.116 57.043 56.287 -0.600 0.000 1.603 186 K CB 0.307 32.061 32.500 -1.243 0.000 0.989 186 K HN 0.118 nan 8.250 nan 0.000 0.477 187 R N 0.055 120.442 120.500 -0.188 0.000 3.173 187 R HA 0.749 5.089 4.340 0.000 0.000 0.225 187 R C -0.055 176.372 176.300 0.210 0.000 1.587 187 R CA -0.605 55.532 56.100 0.062 0.000 1.033 187 R CB 1.411 31.730 30.300 0.032 0.000 1.804 187 R HN 0.892 nan 8.270 nan 0.000 0.526 188 G N 0.531 109.436 108.800 0.176 0.000 2.459 188 G HA2 0.200 4.160 3.960 0.000 0.000 0.685 188 G HA3 0.200 4.160 3.960 0.000 0.000 0.685 188 G C -1.747 173.246 174.900 0.155 0.000 1.303 188 G CA -0.304 44.899 45.100 0.170 0.000 0.907 188 G HN 0.659 nan 8.290 nan 0.000 0.632 189 D N -1.536 118.936 120.400 0.120 0.000 3.148 189 D HA 0.636 5.276 4.640 0.000 0.000 0.288 189 D C -0.013 176.347 176.300 0.099 0.000 1.079 189 D CA 0.782 54.850 54.000 0.114 0.000 0.719 189 D CB 0.570 41.416 40.800 0.078 0.000 1.413 189 D HN 1.621 nan 8.370 nan 0.000 0.466 190 A N 0.532 123.423 122.820 0.118 0.000 2.327 190 A HA 0.670 4.990 4.320 0.000 0.000 0.283 190 A C 0.277 177.891 177.584 0.049 0.000 1.127 190 A CA -0.183 51.914 52.037 0.102 0.000 0.810 190 A CB 0.772 19.864 19.000 0.153 0.000 1.066 190 A HN 0.652 nan 8.150 nan 0.000 0.492 191 c N 0.383 119.010 118.600 0.046 0.000 3.292 191 c HA 0.550 5.120 4.570 0.000 0.000 0.369 191 c C 0.030 174.143 174.090 0.039 0.000 2.360 191 c CA -0.542 55.800 56.329 0.021 0.000 1.526 191 c CB 0.701 43.211 42.510 0.000 0.000 2.784 191 c HN 0.893 nan 8.230 nan 0.000 0.490 192 E N 0.251 120.462 120.200 0.019 0.000 2.299 192 E HA 0.392 4.742 4.350 0.000 0.000 0.272 192 E C 0.691 177.336 176.600 0.074 0.000 1.043 192 E CA 1.146 57.572 56.400 0.043 0.000 0.895 192 E CB 0.471 30.176 29.700 0.008 0.000 1.011 192 E HN 1.053 nan 8.360 nan 0.000 0.432 193 G N 4.126 112.992 108.800 0.111 0.000 2.316 193 G HA2 -0.240 3.720 3.960 0.000 0.000 0.203 193 G HA3 -0.240 3.720 3.960 0.000 0.000 0.203 193 G C 0.591 175.593 174.900 0.169 0.000 0.999 193 G CA 0.095 45.279 45.100 0.140 0.000 0.649 193 G HN 0.584 nan 8.290 nan 0.000 0.489 194 D N 1.328 121.815 120.400 0.146 0.000 2.333 194 D HA 0.303 4.943 4.640 0.000 0.000 0.208 194 D C 1.374 177.771 176.300 0.161 0.000 0.984 194 D CA 0.772 54.859 54.000 0.145 0.000 0.873 194 D CB 0.247 41.117 40.800 0.117 0.000 0.935 194 D HN 0.382 nan 8.370 nan 0.000 0.521 195 S N -0.070 115.733 115.700 0.172 0.000 2.573 195 S HA 0.275 4.745 4.470 0.000 0.000 0.297 195 S C 1.618 176.308 174.600 0.149 0.000 1.280 195 S CA 0.696 59.020 58.200 0.205 0.000 1.061 195 S CB 0.718 64.118 63.200 0.334 0.000 0.812 195 S HN 0.532 nan 8.310 nan 0.000 0.500 196 G N 2.262 111.132 108.800 0.118 0.000 2.383 196 G HA2 -0.203 3.757 3.960 0.000 0.000 0.229 196 G HA3 -0.203 3.757 3.960 0.000 0.000 0.229 196 G C 0.516 175.503 174.900 0.145 0.000 1.089 196 G CA 0.017 45.165 45.100 0.080 0.000 0.640 196 G HN 1.255 nan 8.290 nan 0.000 0.510 197 G N 2.303 111.205 108.800 0.171 0.000 2.562 197 G HA2 0.417 4.377 3.960 0.000 0.000 0.233 197 G HA3 0.417 4.377 3.960 0.000 0.000 0.233 197 G C -1.586 173.449 174.900 0.224 0.000 1.266 197 G CA 0.504 45.716 45.100 0.186 0.000 0.852 197 G HN 0.554 nan 8.290 nan 0.000 0.581 198 P HA 0.254 nan 4.420 nan 0.000 0.284 198 P C -1.212 176.241 177.300 0.254 0.000 1.253 198 P CA -0.476 62.769 63.100 0.240 0.000 0.800 198 P CB 1.306 33.141 31.700 0.224 0.000 0.961 199 F N 5.375 125.390 119.950 0.107 0.000 2.332 199 F HA 0.367 4.894 4.527 0.000 0.000 0.368 199 F C -0.386 175.466 175.800 0.087 0.000 1.110 199 F CA -0.635 57.375 58.000 0.015 0.000 1.087 199 F CB 0.619 39.499 39.000 -0.199 0.000 1.235 199 F HN 0.177 nan 8.300 nan 0.000 0.470 200 V N 4.120 124.027 119.914 -0.011 0.000 3.193 200 V HA 0.717 4.837 4.120 0.000 0.000 0.320 200 V C -0.552 175.611 176.094 0.116 0.000 1.112 200 V CA -0.999 61.399 62.300 0.163 0.000 1.026 200 V CB 2.092 34.090 31.823 0.291 0.000 1.128 200 V HN 0.805 nan 8.190 nan 0.000 0.452 201 M N 1.336 121.064 119.600 0.213 0.000 2.413 201 M HA 0.477 4.957 4.480 0.000 0.000 0.287 201 M C -1.129 175.033 176.300 -0.229 0.000 1.186 201 M CA -0.473 54.836 55.300 0.014 0.000 0.927 201 M CB 2.764 35.396 32.600 0.052 0.000 1.715 201 M HN 0.800 nan 8.290 nan 0.000 0.478 202 K N 1.204 121.186 120.400 -0.696 0.000 2.211 202 K HA 0.452 4.772 4.320 0.000 0.000 0.275 202 K C 0.085 176.419 176.600 -0.444 0.000 1.024 202 K CA -0.099 55.575 56.287 -1.022 0.000 0.887 202 K CB 1.716 33.250 32.500 -1.610 0.000 1.084 202 K HN 0.732 nan 8.250 nan 0.000 0.463 203 S N 3.480 119.040 115.700 -0.232 0.000 2.071 203 S HA -0.028 4.442 4.470 0.000 0.000 0.187 203 S C 0.299 174.813 174.600 -0.143 0.000 1.376 203 S CA 0.316 58.457 58.200 -0.100 0.000 1.398 203 S CB -0.148 63.095 63.200 0.071 0.000 0.641 203 S HN 1.038 nan 8.310 nan 0.000 0.392 204 N N 1.142 119.841 118.700 -0.001 0.000 5.657 204 N HA -0.250 4.490 4.740 0.000 0.000 0.375 204 N C -0.543 174.968 175.510 0.002 0.000 0.966 204 N CA 1.232 54.302 53.050 0.034 0.000 2.497 204 N CB -0.880 37.677 38.487 0.116 0.000 0.595 204 N HN 0.717 nan 8.380 nan 0.000 0.714 205 N N 0.276 118.979 118.700 0.005 0.000 2.351 205 N HA 0.059 4.799 4.740 0.000 0.000 0.254 205 N C -0.304 175.191 175.510 -0.025 0.000 1.241 205 N CA -0.225 52.807 53.050 -0.030 0.000 0.883 205 N CB 0.444 38.930 38.487 -0.001 0.000 1.202 205 N HN 0.558 nan 8.380 nan 0.000 0.512 206 R N -0.572 119.907 120.500 -0.034 0.000 2.856 206 R HA 0.339 4.679 4.340 0.000 0.000 0.258 206 R C -1.141 175.038 176.300 -0.201 0.000 1.066 206 R CA -0.507 55.569 56.100 -0.039 0.000 1.045 206 R CB 0.595 30.845 30.300 -0.083 0.000 1.178 206 R HN -0.142 nan 8.270 nan 0.000 0.499 207 W N 0.321 121.454 121.300 -0.279 0.000 2.381 207 W HA 0.384 5.044 4.660 0.000 0.000 0.329 207 W C -0.911 175.229 176.519 -0.633 0.000 1.157 207 W CA -0.111 57.041 57.345 -0.320 0.000 1.240 207 W CB 0.832 30.127 29.460 -0.275 0.000 1.199 207 W HN 0.365 nan 8.180 nan 0.000 0.579 208 Y N 1.205 121.513 120.300 0.014 0.000 2.346 208 Y HA 0.186 4.736 4.550 0.000 0.000 0.332 208 Y C 0.085 175.989 175.900 0.006 0.000 0.985 208 Y CA -1.416 56.665 58.100 -0.032 0.000 1.112 208 Y CB 1.736 40.178 38.460 -0.029 0.000 1.170 208 Y HN 0.332 nan 8.280 nan 0.000 0.447 209 Q N 2.829 122.689 119.800 0.101 0.000 2.281 209 Q HA 0.145 4.485 4.340 0.000 0.000 0.267 209 Q C 0.111 176.253 176.000 0.238 0.000 1.053 209 Q CA 0.161 56.043 55.803 0.132 0.000 0.905 209 Q CB 0.656 29.434 28.738 0.067 0.000 1.195 209 Q HN 0.833 nan 8.270 nan 0.000 0.398 210 M N 2.287 122.076 119.600 0.316 0.000 2.414 210 M HA 0.370 4.850 4.480 0.000 0.000 0.251 210 M C 0.080 176.601 176.300 0.369 0.000 1.116 210 M CA 0.418 55.891 55.300 0.289 0.000 1.056 210 M CB 1.413 34.165 32.600 0.254 0.000 1.388 210 M HN 0.636 nan 8.290 nan 0.000 0.487 211 G N 0.075 109.109 108.800 0.390 0.000 2.576 211 G HA2 0.575 4.536 3.960 0.000 0.000 0.290 211 G HA3 0.575 4.536 3.960 0.000 0.000 0.290 211 G C -1.847 173.215 174.900 0.270 0.000 1.442 211 G CA -0.789 44.475 45.100 0.272 0.000 0.792 211 G HN 0.272 nan 8.290 nan 0.000 0.491 212 I N -1.275 119.429 120.570 0.222 0.000 2.478 212 I HA 0.607 4.777 4.170 0.000 0.000 0.287 212 I C -0.264 176.013 176.117 0.267 0.000 1.042 212 I CA -1.196 60.253 61.300 0.248 0.000 1.067 212 I CB 2.103 40.206 38.000 0.171 0.000 1.233 212 I HN 0.275 nan 8.210 nan 0.000 0.431 213 V N 6.399 126.522 119.914 0.348 0.000 2.691 213 V HA -0.116 4.004 4.120 0.000 0.000 0.262 213 V C 1.511 177.663 176.094 0.097 0.000 0.954 213 V CA 1.218 63.620 62.300 0.171 0.000 1.171 213 V CB -0.919 31.034 31.823 0.217 0.000 0.957 213 V HN 1.030 nan 8.190 nan 0.000 0.466 214 S N 5.248 120.943 115.700 -0.007 0.000 2.324 214 S HA 0.196 4.666 4.470 0.000 0.000 0.210 214 S C 0.414 175.173 174.600 0.266 0.000 1.027 214 S CA 0.247 58.584 58.200 0.229 0.000 0.945 214 S CB 0.365 63.717 63.200 0.253 0.000 0.908 214 S HN 0.896 nan 8.310 nan 0.000 0.496 215 W N 0.024 121.271 121.300 -0.089 0.000 3.146 215 W HA 0.712 5.372 4.660 0.000 0.000 0.319 215 W C -0.674 175.849 176.519 0.007 0.000 1.258 215 W CA -0.932 56.366 57.345 -0.079 0.000 1.189 215 W CB 0.685 30.086 29.460 -0.100 0.000 1.412 215 W HN 0.486 nan 8.180 nan 0.000 0.567 216 G N 0.469 109.378 108.800 0.183 0.000 2.708 216 G HA2 0.509 4.469 3.960 0.000 0.000 0.289 216 G HA3 0.509 4.469 3.960 0.000 0.000 0.289 216 G C -2.019 173.068 174.900 0.311 0.000 1.416 216 G CA -0.733 44.398 45.100 0.053 0.000 0.829 216 G HN 0.582 nan 8.290 nan 0.000 0.480 220 c N 1.242 119.819 118.600 -0.040 0.000 2.687 220 c HA 0.699 5.269 4.570 0.000 0.000 0.465 220 c C 0.770 174.852 174.090 -0.014 0.000 1.304 220 c CA -0.608 55.704 56.329 -0.028 0.000 1.620 220 c CB -2.463 40.020 42.510 -0.044 0.000 2.212 220 c HN 0.554 nan 8.230 nan 0.000 0.616 221 R N 0.034 120.517 120.500 -0.029 0.000 4.828 221 R HA 0.065 4.405 4.340 0.000 0.000 0.253 221 R C -1.943 174.309 176.300 -0.079 0.000 1.005 221 R CA -0.560 55.523 56.100 -0.027 0.000 1.405 221 R CB 0.306 30.605 30.300 -0.001 0.000 1.224 221 R HN 0.157 nan 8.270 nan 0.000 0.617 222 D N 1.215 121.583 120.400 -0.053 0.000 2.502 222 D HA 0.219 4.859 4.640 0.000 0.000 0.249 222 D C 1.314 177.542 176.300 -0.119 0.000 1.188 222 D CA 2.495 56.450 54.000 -0.075 0.000 0.890 222 D CB 0.764 41.549 40.800 -0.025 0.000 1.140 222 D HN 0.756 nan 8.370 nan 0.000 0.505 223 G N 2.665 111.320 108.800 -0.242 0.000 2.179 223 G HA2 -0.203 3.757 3.960 0.000 0.000 0.220 223 G HA3 -0.203 3.757 3.960 0.000 0.000 0.220 223 G C 0.078 174.723 174.900 -0.426 0.000 0.990 223 G CA -0.274 44.667 45.100 -0.265 0.000 0.646 223 G HN 0.430 nan 8.290 nan 0.000 0.517 224 K N 0.151 120.233 120.400 -0.531 0.000 2.345 224 K HA 0.675 4.995 4.320 0.000 0.000 0.255 224 K C -0.802 175.436 176.600 -0.604 0.000 0.934 224 K CA -0.615 55.425 56.287 -0.411 0.000 0.801 224 K CB 1.627 34.049 32.500 -0.129 0.000 1.137 224 K HN 0.255 nan 8.250 nan 0.000 0.424 225 Y N -0.852 119.338 120.300 -0.183 0.000 2.602 225 Y HA 0.579 5.130 4.550 0.000 0.000 0.330 225 Y C 1.245 176.848 175.900 -0.495 0.000 1.114 225 Y CA -1.182 56.741 58.100 -0.296 0.000 1.182 225 Y CB 1.136 39.394 38.460 -0.337 0.000 1.305 225 Y HN 0.628 nan 8.280 nan 0.000 0.502 226 G N 0.494 109.144 108.800 -0.250 0.000 2.356 226 G HA2 0.491 4.451 3.960 0.000 0.000 0.298 226 G HA3 0.491 4.451 3.960 0.000 0.000 0.298 226 G C -1.525 172.906 174.900 -0.782 0.000 1.145 226 G CA -0.302 44.526 45.100 -0.453 0.000 0.850 226 G HN 0.317 nan 8.290 nan 0.000 0.487 227 F N 0.743 120.179 119.950 -0.856 0.000 2.399 227 F HA 0.555 5.083 4.527 0.000 0.000 0.334 227 F C -0.243 174.953 175.800 -1.006 0.000 1.097 227 F CA -0.268 57.207 58.000 -0.874 0.000 1.076 227 F CB 1.746 40.000 39.000 -1.244 0.000 1.162 227 F HN 0.333 nan 8.300 nan 0.000 0.495 228 Y N -0.329 119.660 120.300 -0.519 0.000 2.536 228 Y HA 0.405 4.955 4.550 0.000 0.000 0.347 228 Y C 0.071 175.635 175.900 -0.560 0.000 1.000 228 Y CA -1.435 56.310 58.100 -0.591 0.000 1.051 228 Y CB 1.629 39.517 38.460 -0.953 0.000 1.259 228 Y HN 0.397 nan 8.280 nan 0.000 0.468 229 T N 2.216 116.706 114.554 -0.106 0.000 2.834 229 T HA -0.022 4.328 4.350 0.000 0.000 0.298 229 T C -0.217 174.533 174.700 0.084 0.000 0.966 229 T CA -0.194 61.910 62.100 0.008 0.000 1.141 229 T CB -0.192 68.714 68.868 0.063 0.000 0.905 229 T HN 0.443 nan 8.240 nan 0.000 0.535 230 H N 4.168 123.323 119.070 0.141 0.000 3.160 230 H HA 0.108 4.664 4.556 0.000 0.000 0.257 230 H C 1.046 176.529 175.328 0.259 0.000 1.140 230 H CA -0.532 55.746 56.048 0.382 0.000 1.492 230 H CB 0.003 29.977 29.762 0.352 0.000 1.529 230 H HN 0.405 nan 8.280 nan 0.000 0.490 231 V N 6.112 126.305 119.914 0.464 0.000 2.343 231 V HA -0.282 3.838 4.120 0.000 0.000 0.247 231 V C 2.169 178.470 176.094 0.347 0.000 1.051 231 V CA 1.875 64.380 62.300 0.343 0.000 1.036 231 V CB -0.817 31.183 31.823 0.294 0.000 0.654 231 V HN 0.600 nan 8.190 nan 0.000 0.451 232 F N 0.813 120.956 119.950 0.322 0.000 2.146 232 F HA -0.095 4.432 4.527 0.000 0.000 0.298 232 F C 2.537 178.378 175.800 0.069 0.000 1.096 232 F CA 1.484 59.591 58.000 0.179 0.000 1.275 232 F CB -0.225 38.871 39.000 0.160 0.000 1.008 232 F HN -0.077 nan 8.300 nan 0.000 0.480 233 R N 0.312 120.810 120.500 -0.004 0.000 2.241 233 R HA -0.013 4.328 4.340 0.000 0.000 0.224 233 R C 1.377 177.606 176.300 -0.119 0.000 1.101 233 R CA 0.833 56.801 56.100 -0.220 0.000 0.995 233 R CB -0.600 29.456 30.300 -0.406 0.000 0.870 233 R HN 0.380 nan 8.270 nan 0.000 0.463 234 L N -0.513 120.697 121.223 -0.020 0.000 2.959 234 L HA 0.170 4.510 4.340 0.000 0.000 0.259 234 L C 1.837 178.757 176.870 0.084 0.000 1.185 234 L CA -0.107 54.762 54.840 0.049 0.000 0.998 234 L CB 0.267 42.370 42.059 0.074 0.000 1.337 234 L HN -0.067 nan 8.230 nan 0.000 0.555 235 K N 0.942 121.310 120.400 -0.054 0.000 2.057 235 K HA -0.208 4.112 4.320 0.000 0.000 0.207 235 K C 1.960 178.542 176.600 -0.031 0.000 1.049 235 K CA 1.354 57.608 56.287 -0.056 0.000 0.931 235 K CB 0.194 32.570 32.500 -0.207 0.000 0.714 235 K HN 0.140 nan 8.250 nan 0.000 0.440 236 K N -0.329 120.032 120.400 -0.064 0.000 2.059 236 K HA -0.236 4.084 4.320 0.000 0.000 0.212 236 K C 1.804 178.409 176.600 0.008 0.000 1.050 236 K CA 2.028 58.289 56.287 -0.043 0.000 0.927 236 K CB -0.311 32.168 32.500 -0.034 0.000 0.714 236 K HN 0.290 nan 8.250 nan 0.000 0.447 237 W N 1.294 122.555 121.300 -0.065 0.000 2.364 237 W HA -0.149 4.511 4.660 0.000 0.000 0.281 237 W C 1.398 177.848 176.519 -0.115 0.000 1.219 237 W CA 1.325 58.624 57.345 -0.077 0.000 1.220 237 W CB 0.017 29.480 29.460 0.005 0.000 1.127 237 W HN 0.054 nan 8.180 nan 0.000 0.556 238 I N 0.134 120.762 120.570 0.096 0.000 2.233 238 I HA -0.321 3.849 4.170 0.000 0.000 0.243 238 I C 2.552 178.488 176.117 -0.302 0.000 1.093 238 I CA 1.005 62.259 61.300 -0.076 0.000 1.380 238 I CB -0.840 37.175 38.000 0.026 0.000 1.067 238 I HN 0.000 nan 8.210 nan 0.000 0.413 239 Q N 1.224 120.894 119.800 -0.218 0.000 2.020 239 Q HA -0.248 4.092 4.340 0.000 0.000 0.202 239 Q C 2.128 177.931 176.000 -0.327 0.000 0.982 239 Q CA 1.455 57.114 55.803 -0.240 0.000 0.838 239 Q CB -0.699 27.946 28.738 -0.155 0.000 0.899 239 Q HN 0.458 nan 8.270 nan 0.000 0.423 240 K N 0.783 120.978 120.400 -0.341 0.000 2.281 240 K HA -0.100 4.220 4.320 0.000 0.000 0.203 240 K C 1.754 178.015 176.600 -0.564 0.000 1.046 240 K CA 0.852 56.905 56.287 -0.389 0.000 0.938 240 K CB 0.288 32.579 32.500 -0.348 0.000 0.737 240 K HN 0.042 nan 8.250 nan 0.000 0.458 241 V N 0.488 119.932 119.914 -0.783 0.000 2.795 241 V HA -0.058 4.062 4.120 0.000 0.000 0.243 241 V C 1.958 177.521 176.094 -0.886 0.000 1.069 241 V CA 0.711 62.424 62.300 -0.978 0.000 1.089 241 V CB 0.058 31.024 31.823 -1.428 0.000 0.756 241 V HN 0.217 nan 8.190 nan 0.000 0.471 242 I N -0.635 119.440 120.570 -0.825 0.000 2.480 242 I HA 0.005 4.175 4.170 0.000 0.000 0.251 242 I C 0.557 176.389 176.117 -0.474 0.000 1.124 242 I CA 0.541 61.299 61.300 -0.903 0.000 1.444 242 I CB -0.039 37.399 38.000 -0.937 0.000 1.098 242 I HN 0.251 nan 8.210 nan 0.000 0.428 243 D N 1.622 121.804 120.400 -0.363 0.000 2.800 243 D HA -0.205 4.436 4.640 0.000 0.000 0.232 243 D C 0.487 176.698 176.300 -0.149 0.000 1.137 243 D CA 0.625 54.494 54.000 -0.219 0.000 0.718 243 D CB -1.045 39.652 40.800 -0.173 0.000 1.084 243 D HN 0.404 nan 8.370 nan 0.000 0.432 244 R N 0.998 121.400 120.500 -0.165 0.000 3.070 244 R HA 0.411 4.752 4.340 0.000 0.000 0.252 244 R C 0.233 176.484 176.300 -0.082 0.000 1.370 244 R CA -0.250 55.790 56.100 -0.099 0.000 1.482 244 R CB -0.111 30.124 30.300 -0.109 0.000 1.220 244 R HN 0.150 nan 8.270 nan 0.000 0.622 245 L N 0.135 121.317 121.223 -0.068 0.000 2.535 245 L HA 0.626 4.966 4.340 0.000 0.000 0.259 245 L C 0.846 177.696 176.870 -0.033 0.000 1.263 245 L CA -1.498 53.309 54.840 -0.055 0.000 1.282 245 L CB -0.094 41.925 42.059 -0.068 0.000 1.901 245 L HN 0.315 nan 8.230 nan 0.000 0.572 246 G N 0.385 109.167 108.800 -0.029 0.000 2.420 246 G HA2 0.226 4.186 3.960 0.000 0.000 0.273 246 G HA3 0.226 4.186 3.960 0.000 0.000 0.273 246 G C -0.085 174.808 174.900 -0.011 0.000 0.671 246 G CA 0.914 46.004 45.100 -0.018 0.000 1.054 246 G HN 0.519 nan 8.290 nan 0.000 0.295 247 S N 0.000 115.697 115.700 -0.005 0.000 2.498 247 S HA 0.000 4.470 4.470 0.000 0.000 0.327 247 S CA 0.000 58.200 58.200 -0.001 0.000 1.107 247 S CB 0.000 63.200 63.200 0.000 0.000 0.593 247 S HN 0.000 nan 8.310 nan 0.000 0.517