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 1nw5_1_A DATA FIRST_RESID 36 DATA SEQUENCE GTTRHVYDVC DCLDTLAKLP DDSVQLIICD PPYNIMLADW DDHMDYIGWA DATA SEQUENCE KRWLAEAERV LSPTGSIAIF GGLQYQGEAG SGDLISIISH MRQNSKMLLA DATA SEQUENCE NLIIWNYPNG MSAQRFFANR HEEIAWFAKT KKYFFDLDAV REPYDEETKA DATA SEQUENCE AYMKDKRLNP ESVEKGRNPT NVWRMSRLNG NSLERVGHPT QKPAAVIERL DATA SEQUENCE VRALSHPGST VLDFFAGSGV TARVAIQEGR NSICTDAAPV FKEYYQKQLT DATA SEQUENCE FLXXXXXXXX XRSYEIVEGA ANFGAALQR 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 36 G HA2 0.000 nan 3.960 nan 0.000 0.244 36 G HA3 0.000 3.969 3.960 0.016 0.000 0.244 36 G C 0.000 174.939 174.900 0.065 0.000 0.946 36 G CA 0.000 45.127 45.100 0.045 0.000 0.502 37 T N 1.436 116.027 114.554 0.063 0.000 2.779 37 T HA 0.527 4.887 4.350 0.016 0.000 0.296 37 T C 1.117 175.872 174.700 0.092 0.000 0.938 37 T CA 0.774 62.926 62.100 0.087 0.000 1.119 37 T CB 0.250 69.154 68.868 0.059 0.000 0.891 37 T HN 0.764 nan 8.240 nan 0.000 0.526 38 T N 3.666 118.312 114.554 0.154 0.000 2.902 38 T HA 0.636 4.996 4.350 0.016 0.000 0.280 38 T C -0.126 174.605 174.700 0.052 0.000 0.992 38 T CA -1.068 61.088 62.100 0.094 0.000 1.015 38 T CB 0.949 69.923 68.868 0.176 0.000 1.044 38 T HN 0.666 nan 8.240 nan 0.000 0.520 39 R N 0.795 121.173 120.500 -0.204 0.000 2.686 39 R HA 0.454 4.803 4.340 0.016 0.000 0.286 39 R C -0.882 175.098 176.300 -0.533 0.000 0.969 39 R CA -0.924 55.077 56.100 -0.166 0.000 0.898 39 R CB 1.549 31.828 30.300 -0.035 0.000 1.183 39 R HN 0.750 nan 8.270 nan 0.000 0.456 40 H N 1.388 120.584 119.070 0.211 0.000 2.840 40 H HA 0.308 4.871 4.556 0.012 0.000 0.340 40 H C -0.846 174.660 175.328 0.298 0.000 1.004 40 H CA -0.627 55.578 56.048 0.261 0.000 1.288 40 H CB 2.195 32.144 29.762 0.312 0.000 1.607 40 H HN 0.166 nan 8.280 nan 0.000 0.522 41 V N 4.597 124.717 119.914 0.343 0.000 2.513 41 V HA 0.315 4.444 4.120 0.016 0.000 0.299 41 V C -0.615 175.688 176.094 0.349 0.000 1.035 41 V CA -0.867 61.611 62.300 0.296 0.000 0.889 41 V CB 1.192 33.191 31.823 0.294 0.000 0.988 41 V HN 0.705 nan 8.190 nan 0.000 0.440 42 Y N 1.312 121.626 120.300 0.024 0.000 2.581 42 Y HA 0.957 5.516 4.550 0.015 0.000 0.345 42 Y C -1.030 174.895 175.900 0.041 0.000 1.036 42 Y CA -1.285 56.802 58.100 -0.022 0.000 1.042 42 Y CB 2.219 40.230 38.460 -0.748 0.000 1.289 42 Y HN 0.566 nan 8.280 nan 0.000 0.471 43 D N -0.093 120.434 120.400 0.211 0.000 2.742 43 D HA 0.399 5.049 4.640 0.016 0.000 0.262 43 D C -1.991 174.488 176.300 0.297 0.000 1.240 43 D CA -0.437 53.604 54.000 0.068 0.000 0.752 43 D CB 2.652 43.416 40.800 -0.060 0.000 1.290 43 D HN 0.553 nan 8.370 nan 0.000 0.420 44 V N 1.524 121.556 119.914 0.197 0.000 2.350 44 V HA 0.686 4.816 4.120 0.016 0.000 0.276 44 V C 0.191 176.349 176.094 0.107 0.000 1.028 44 V CA -0.240 62.184 62.300 0.207 0.000 0.860 44 V CB 0.207 32.149 31.823 0.198 0.000 0.990 44 V HN 0.817 nan 8.190 nan 0.000 0.453 45 C N 1.436 120.791 119.300 0.091 0.000 3.176 45 C HA 0.509 4.979 4.460 0.016 0.000 0.343 45 C C -0.670 174.356 174.990 0.060 0.000 1.332 45 C CA -1.359 57.701 59.018 0.069 0.000 1.200 45 C CB 0.821 28.601 27.740 0.065 0.000 1.440 45 C HN 0.798 nan 8.230 nan 0.000 0.458 46 D N 0.189 120.625 120.400 0.061 0.000 2.399 46 D HA 0.325 4.974 4.640 0.016 0.000 0.241 46 D C 1.505 177.805 176.300 -0.001 0.000 1.133 46 D CA 0.344 54.386 54.000 0.070 0.000 0.890 46 D CB 1.181 42.036 40.800 0.093 0.000 1.201 46 D HN 0.897 nan 8.370 nan 0.000 0.432 47 C N 2.938 122.202 119.300 -0.061 0.000 2.413 47 C HA -0.103 4.366 4.460 0.016 0.000 0.277 47 C C 2.464 177.248 174.990 -0.343 0.000 1.265 47 C CA 0.221 59.044 59.018 -0.326 0.000 1.752 47 C CB -1.559 25.776 27.740 -0.676 0.000 1.998 47 C HN 0.697 nan 8.230 nan 0.000 0.489 48 L N 1.021 122.141 121.223 -0.171 0.000 2.156 48 L HA -0.063 4.287 4.340 0.016 0.000 0.208 48 L C 2.421 179.241 176.870 -0.083 0.000 1.095 48 L CA 1.628 56.385 54.840 -0.138 0.000 0.770 48 L CB -0.734 41.303 42.059 -0.037 0.000 0.914 48 L HN 0.288 nan 8.230 nan 0.000 0.439 49 D N -0.715 119.668 120.400 -0.030 0.000 2.183 49 D HA -0.120 4.529 4.640 0.016 0.000 0.203 49 D C 2.165 178.497 176.300 0.052 0.000 0.969 49 D CA 1.181 55.190 54.000 0.014 0.000 0.842 49 D CB -0.054 40.766 40.800 0.034 0.000 0.957 49 D HN 0.180 nan 8.370 nan 0.000 0.484 50 T N 0.827 115.398 114.554 0.028 0.000 2.732 50 T HA -0.016 4.343 4.350 0.016 0.000 0.261 50 T C 2.208 176.874 174.700 -0.056 0.000 1.040 50 T CA 0.479 62.634 62.100 0.091 0.000 1.145 50 T CB -0.264 68.584 68.868 -0.032 0.000 0.866 50 T HN 0.075 nan 8.240 nan 0.000 0.427 51 L N 0.907 122.012 121.223 -0.196 0.000 2.079 51 L HA -0.102 4.247 4.340 0.016 0.000 0.210 51 L C 2.929 179.736 176.870 -0.106 0.000 1.081 51 L CA 1.177 55.887 54.840 -0.217 0.000 0.752 51 L CB -0.582 41.267 42.059 -0.351 0.000 0.896 51 L HN 0.236 nan 8.230 nan 0.000 0.433 52 A N -0.232 122.550 122.820 -0.063 0.000 2.019 52 A HA -0.183 4.147 4.320 0.016 0.000 0.219 52 A C 2.163 179.758 177.584 0.019 0.000 1.164 52 A CA 1.414 53.437 52.037 -0.023 0.000 0.644 52 A CB -0.276 18.717 19.000 -0.012 0.000 0.805 52 A HN 0.357 nan 8.150 nan 0.000 0.449 53 K N -0.703 119.741 120.400 0.073 0.000 2.444 53 K HA 0.271 4.600 4.320 0.016 0.000 0.193 53 K C -0.485 176.194 176.600 0.131 0.000 1.024 53 K CA -0.019 56.352 56.287 0.140 0.000 1.077 53 K CB 0.036 32.701 32.500 0.275 0.000 0.833 53 K HN 0.400 nan 8.250 nan 0.000 0.517 54 L N 3.247 124.490 121.223 0.034 0.000 2.295 54 L HA 0.339 4.688 4.340 0.016 0.000 0.285 54 L C -2.100 174.768 176.870 -0.003 0.000 1.035 54 L CA -2.278 52.557 54.840 -0.009 0.000 0.806 54 L CB 0.964 42.963 42.059 -0.099 0.000 1.214 54 L HN -0.106 nan 8.230 nan 0.000 0.426 55 P HA 0.098 nan 4.420 nan 0.000 0.274 55 P C -1.048 176.255 177.300 0.005 0.000 1.246 55 P CA -0.574 62.531 63.100 0.010 0.000 0.795 55 P CB 0.754 32.464 31.700 0.018 0.000 1.006 56 D N 0.640 121.044 120.400 0.007 0.000 2.449 56 D HA -0.017 4.633 4.640 0.016 0.000 0.236 56 D C 0.405 176.716 176.300 0.018 0.000 1.149 56 D CA 0.831 54.837 54.000 0.010 0.000 0.878 56 D CB -0.389 40.417 40.800 0.010 0.000 1.198 56 D HN 0.366 nan 8.370 nan 0.000 0.446 57 D N 0.377 120.793 120.400 0.026 0.000 2.701 57 D HA -0.180 4.469 4.640 0.016 0.000 0.235 57 D C 0.587 176.909 176.300 0.036 0.000 1.155 57 D CA 1.086 55.109 54.000 0.038 0.000 0.649 57 D CB -1.420 39.404 40.800 0.040 0.000 1.050 57 D HN 0.411 nan 8.370 nan 0.000 0.425 58 S N -2.522 113.194 115.700 0.026 0.000 2.511 58 S HA 0.273 4.752 4.470 0.016 0.000 0.214 58 S C 0.674 175.283 174.600 0.015 0.000 0.997 58 S CA -0.271 57.941 58.200 0.019 0.000 0.908 58 S CB 1.083 64.289 63.200 0.009 0.000 0.803 58 S HN 0.107 nan 8.310 nan 0.000 0.504 59 V N 2.374 122.300 119.914 0.021 0.000 2.581 59 V HA 0.461 4.590 4.120 0.016 0.000 0.303 59 V C 0.934 177.050 176.094 0.036 0.000 1.041 59 V CA -0.541 61.769 62.300 0.016 0.000 0.907 59 V CB 1.796 33.630 31.823 0.017 0.000 0.994 59 V HN 0.272 nan 8.190 nan 0.000 0.442 60 Q N 3.430 123.233 119.800 0.005 0.000 2.165 60 Q HA 0.201 4.550 4.340 0.016 0.000 0.197 60 Q C -0.079 175.956 176.000 0.058 0.000 0.952 60 Q CA 1.191 57.002 55.803 0.013 0.000 0.848 60 Q CB 0.295 28.945 28.738 -0.148 0.000 0.931 60 Q HN 0.625 nan 8.270 nan 0.000 0.470 61 L N 0.457 121.699 121.223 0.031 0.000 2.455 61 L HA 0.583 4.933 4.340 0.016 0.000 0.264 61 L C -1.685 175.213 176.870 0.047 0.000 0.968 61 L CA -0.643 54.233 54.840 0.061 0.000 0.827 61 L CB 2.058 44.139 42.059 0.037 0.000 1.317 61 L HN 0.101 nan 8.230 nan 0.000 0.407 62 I N 5.706 126.320 120.570 0.073 0.000 2.389 62 I HA 0.402 4.581 4.170 0.016 0.000 0.288 62 I C -0.695 175.433 176.117 0.018 0.000 0.999 62 I CA -0.678 60.638 61.300 0.027 0.000 1.129 62 I CB 1.752 39.797 38.000 0.075 0.000 1.288 62 I HN 0.406 nan 8.210 nan 0.000 0.444 63 I N 5.720 126.265 120.570 -0.041 0.000 2.304 63 I HA 0.165 4.345 4.170 0.016 0.000 0.291 63 I C -0.191 175.883 176.117 -0.072 0.000 1.018 63 I CA -0.302 61.014 61.300 0.026 0.000 1.260 63 I CB 1.087 39.103 38.000 0.027 0.000 1.390 63 I HN 0.578 nan 8.210 nan 0.000 0.475 64 C N 6.379 125.731 119.300 0.086 0.000 2.356 64 C HA 0.463 4.932 4.460 0.016 0.000 0.324 64 C C -0.208 174.931 174.990 0.248 0.000 1.167 64 C CA -0.418 58.622 59.018 0.037 0.000 1.420 64 C CB 0.143 27.934 27.740 0.084 0.000 2.036 64 C HN 0.802 nan 8.230 nan 0.000 0.435 65 D N 7.186 127.645 120.400 0.099 0.000 2.502 65 D HA 0.373 5.023 4.640 0.016 0.000 0.301 65 D C -2.106 174.113 176.300 -0.135 0.000 1.202 65 D CA -1.125 52.900 54.000 0.042 0.000 0.878 65 D CB 1.144 41.800 40.800 -0.240 0.000 1.062 65 D HN 0.456 nan 8.370 nan 0.000 0.499 66 P HA 0.307 nan 4.420 nan 0.000 0.274 66 P C -2.579 174.309 177.300 -0.688 0.000 1.246 66 P CA -1.176 61.334 63.100 -0.985 0.000 0.795 66 P CB 0.555 31.751 31.700 -0.840 0.000 1.006 67 P HA 0.146 nan 4.420 nan 0.000 0.277 67 P C -0.711 176.443 177.300 -0.242 0.000 1.240 67 P CA -0.081 62.860 63.100 -0.265 0.000 0.798 67 P CB 0.411 31.998 31.700 -0.187 0.000 0.979 68 Y N 1.076 121.353 120.300 -0.038 0.000 2.751 68 Y HA 0.204 4.764 4.550 0.016 0.000 0.289 68 Y C 0.863 176.535 175.900 -0.380 0.000 1.110 68 Y CA -0.282 57.635 58.100 -0.305 0.000 1.251 68 Y CB 0.013 38.301 38.460 -0.287 0.000 1.178 68 Y HN 0.399 nan 8.280 nan 0.000 0.540 69 N N 0.018 118.718 118.700 -0.001 0.000 2.405 69 N HA 0.343 5.092 4.740 0.016 0.000 0.274 69 N C -0.891 174.585 175.510 -0.058 0.000 1.170 69 N CA -0.702 52.363 53.050 0.025 0.000 0.848 69 N CB 1.892 40.390 38.487 0.018 0.000 1.629 69 N HN 0.170 nan 8.380 nan 0.000 0.481 70 I N -2.178 118.300 120.570 -0.153 0.000 3.078 70 I HA 0.477 4.656 4.170 0.016 0.000 0.318 70 I C 0.300 176.185 176.117 -0.386 0.000 1.016 70 I CA -1.011 59.990 61.300 -0.499 0.000 1.130 70 I CB 0.650 38.259 38.000 -0.652 0.000 1.397 70 I HN 0.271 nan 8.210 nan 0.000 0.570 71 M N 2.203 121.544 119.600 -0.433 0.000 2.283 71 M HA 0.167 4.657 4.480 0.016 0.000 0.314 71 M C 0.928 177.148 176.300 -0.133 0.000 1.153 71 M CA -0.595 54.572 55.300 -0.222 0.000 1.084 71 M CB 1.107 33.592 32.600 -0.191 0.000 1.468 71 M HN 0.713 nan 8.290 nan 0.000 0.474 72 L N 2.279 123.523 121.223 0.035 0.000 2.012 72 L HA -0.165 4.184 4.340 0.016 0.000 0.210 72 L C 1.984 178.976 176.870 0.203 0.000 1.073 72 L CA 2.635 57.603 54.840 0.212 0.000 0.748 72 L CB -1.155 40.997 42.059 0.154 0.000 0.891 72 L HN 0.852 nan 8.230 nan 0.000 0.431 73 A N -0.732 122.135 122.820 0.079 0.000 2.015 73 A HA -0.196 4.134 4.320 0.016 0.000 0.219 73 A C 1.784 179.402 177.584 0.056 0.000 1.163 73 A CA 1.422 53.504 52.037 0.075 0.000 0.646 73 A CB -0.539 18.486 19.000 0.041 0.000 0.806 73 A HN 0.527 nan 8.150 nan 0.000 0.448 74 D N -1.112 119.253 120.400 -0.058 0.000 2.309 74 D HA -0.148 4.502 4.640 0.016 0.000 0.212 74 D C 1.153 177.443 176.300 -0.017 0.000 0.968 74 D CA 0.692 54.645 54.000 -0.079 0.000 0.882 74 D CB -0.296 40.289 40.800 -0.359 0.000 0.918 74 D HN 0.799 nan 8.370 nan 0.000 0.503 75 W N 1.309 122.659 121.300 0.083 0.000 2.825 75 W HA -0.047 4.623 4.660 0.016 0.000 0.243 75 W C 1.593 178.140 176.519 0.046 0.000 1.293 75 W CA -0.196 57.194 57.345 0.075 0.000 1.403 75 W CB 0.237 29.726 29.460 0.049 0.000 1.134 75 W HN -0.117 nan 8.180 nan 0.000 0.666 76 D N -0.313 120.212 120.400 0.208 0.000 2.224 76 D HA -0.118 4.532 4.640 0.016 0.000 0.205 76 D C 1.172 177.493 176.300 0.035 0.000 0.965 76 D CA 1.326 55.395 54.000 0.115 0.000 0.852 76 D CB -0.112 40.733 40.800 0.075 0.000 0.947 76 D HN 0.284 nan 8.370 nan 0.000 0.494 77 D N -1.181 119.187 120.400 -0.055 0.000 2.498 77 D HA 0.072 4.722 4.640 0.016 0.000 0.223 77 D C -0.011 175.997 176.300 -0.487 0.000 1.125 77 D CA 0.044 53.868 54.000 -0.292 0.000 0.835 77 D CB 0.879 41.412 40.800 -0.445 0.000 1.086 77 D HN 0.276 nan 8.370 nan 0.000 0.510 78 H N -0.023 119.083 119.070 0.060 0.000 2.797 78 H HA 0.358 4.924 4.556 0.016 0.000 0.372 78 H C 0.951 176.372 175.328 0.155 0.000 1.168 78 H CA -0.587 55.482 56.048 0.036 0.000 1.163 78 H CB 2.021 31.739 29.762 -0.073 0.000 1.778 78 H HN -0.210 nan 8.280 nan 0.000 0.551 79 M N -0.574 119.207 119.600 0.302 0.000 2.308 79 M HA 0.319 4.809 4.480 0.016 0.000 0.269 79 M C -1.097 175.462 176.300 0.431 0.000 1.040 79 M CA 0.068 55.629 55.300 0.434 0.000 1.024 79 M CB 0.603 33.365 32.600 0.270 0.000 1.465 79 M HN 0.558 nan 8.290 nan 0.000 0.517 80 D N -1.626 118.888 120.400 0.189 0.000 2.713 80 D HA 0.077 4.726 4.640 0.016 0.000 0.306 80 D C -0.023 176.290 176.300 0.021 0.000 1.299 80 D CA -0.742 53.343 54.000 0.143 0.000 0.823 80 D CB 0.280 41.192 40.800 0.186 0.000 1.353 80 D HN 0.025 nan 8.370 nan 0.000 0.447 81 Y N 0.514 120.787 120.300 -0.045 0.000 2.128 81 Y HA -0.086 4.474 4.550 0.015 0.000 0.284 81 Y C 1.778 177.664 175.900 -0.023 0.000 1.154 81 Y CA 1.691 59.772 58.100 -0.031 0.000 1.149 81 Y CB -0.181 38.274 38.460 -0.007 0.000 0.976 81 Y HN 0.382 nan 8.280 nan 0.000 0.505 82 I N 0.368 120.856 120.570 -0.136 0.000 2.361 82 I HA -0.216 3.964 4.170 0.016 0.000 0.251 82 I C 2.631 178.514 176.117 -0.390 0.000 1.133 82 I CA 1.489 62.576 61.300 -0.355 0.000 1.413 82 I CB -2.009 35.869 38.000 -0.203 0.000 1.073 82 I HN 0.435 nan 8.210 nan 0.000 0.424 83 G N -0.296 108.397 108.800 -0.178 0.000 2.450 83 G HA2 -0.307 3.663 3.960 0.016 0.000 0.220 83 G HA3 -0.307 3.663 3.960 0.016 0.000 0.220 83 G C 1.536 176.350 174.900 -0.143 0.000 1.130 83 G CA 0.654 45.726 45.100 -0.048 0.000 0.760 83 G HN 0.496 nan 8.290 nan 0.000 0.557 84 W N 1.248 122.141 121.300 -0.679 0.000 2.539 84 W HA 0.373 5.042 4.660 0.016 0.000 0.299 84 W C 2.638 178.771 176.519 -0.644 0.000 1.165 84 W CA 1.548 58.372 57.345 -0.869 0.000 1.400 84 W CB -0.346 28.576 29.460 -0.896 0.000 1.123 84 W HN 0.186 nan 8.180 nan 0.000 0.533 85 A N 1.819 124.024 122.820 -1.024 0.000 1.978 85 A HA -0.269 4.060 4.320 0.016 0.000 0.220 85 A C 2.020 178.591 177.584 -1.688 0.000 1.170 85 A CA 2.418 53.428 52.037 -1.711 0.000 0.636 85 A CB -1.107 17.066 19.000 -1.380 0.000 0.810 85 A HN 0.546 nan 8.150 nan 0.000 0.448 86 K N -0.530 119.216 120.400 -1.090 0.000 2.209 86 K HA -0.149 4.180 4.320 0.016 0.000 0.204 86 K C 1.899 178.132 176.600 -0.611 0.000 1.048 86 K CA 1.221 56.989 56.287 -0.864 0.000 0.940 86 K CB -0.292 31.766 32.500 -0.737 0.000 0.729 86 K HN 0.404 nan 8.250 nan 0.000 0.451 87 R N 0.868 121.003 120.500 -0.607 0.000 2.066 87 R HA -0.094 4.255 4.340 0.016 0.000 0.232 87 R C 2.424 178.520 176.300 -0.340 0.000 1.131 87 R CA 2.000 57.874 56.100 -0.378 0.000 0.955 87 R CB -0.481 29.650 30.300 -0.281 0.000 0.851 87 R HN 0.636 nan 8.270 nan 0.000 0.432 88 W N 0.779 121.791 121.300 -0.479 0.000 2.584 88 W HA 0.055 4.724 4.660 0.016 0.000 0.264 88 W C 1.322 177.662 176.519 -0.299 0.000 1.264 88 W CA 0.060 57.120 57.345 -0.475 0.000 1.306 88 W CB -0.626 28.471 29.460 -0.605 0.000 1.110 88 W HN -0.022 nan 8.180 nan 0.000 0.606 89 L N 1.699 122.654 121.223 -0.447 0.000 2.056 89 L HA -0.096 4.253 4.340 0.016 0.000 0.207 89 L C 3.068 179.862 176.870 -0.127 0.000 1.078 89 L CA 1.728 56.412 54.840 -0.261 0.000 0.749 89 L CB -1.048 40.710 42.059 -0.501 0.000 0.901 89 L HN -0.032 nan 8.230 nan 0.000 0.433 90 A N -0.600 122.119 122.820 -0.167 0.000 1.898 90 A HA -0.168 4.162 4.320 0.016 0.000 0.216 90 A C 2.230 179.770 177.584 -0.074 0.000 1.181 90 A CA 1.283 53.258 52.037 -0.102 0.000 0.620 90 A CB -0.303 18.635 19.000 -0.102 0.000 0.819 90 A HN 0.310 nan 8.150 nan 0.000 0.442 91 E N -0.086 120.057 120.200 -0.094 0.000 2.106 91 E HA -0.104 4.255 4.350 0.016 0.000 0.192 91 E C 2.341 178.907 176.600 -0.057 0.000 0.984 91 E CA 1.115 57.459 56.400 -0.093 0.000 0.806 91 E CB -0.428 29.180 29.700 -0.154 0.000 0.750 91 E HN 0.565 nan 8.360 nan 0.000 0.458 92 A N 1.272 124.091 122.820 -0.002 0.000 1.902 92 A HA -0.214 4.115 4.320 0.016 0.000 0.217 92 A C 2.100 179.740 177.584 0.092 0.000 1.181 92 A CA 1.670 53.778 52.037 0.119 0.000 0.623 92 A CB -0.450 18.750 19.000 0.332 0.000 0.818 92 A HN 0.262 nan 8.150 nan 0.000 0.443 93 E N -0.423 119.806 120.200 0.049 0.000 2.110 93 E HA -0.221 4.139 4.350 0.016 0.000 0.193 93 E C 2.268 178.886 176.600 0.030 0.000 0.988 93 E CA 1.074 57.496 56.400 0.036 0.000 0.804 93 E CB -0.126 29.570 29.700 -0.007 0.000 0.745 93 E HN 0.604 nan 8.360 nan 0.000 0.458 94 R N 0.441 120.946 120.500 0.008 0.000 2.081 94 R HA -0.124 4.225 4.340 0.016 0.000 0.235 94 R C 2.373 178.681 176.300 0.013 0.000 1.131 94 R CA 1.708 57.809 56.100 0.002 0.000 0.960 94 R CB -0.222 30.067 30.300 -0.017 0.000 0.856 94 R HN 0.257 nan 8.270 nan 0.000 0.436 95 V N -0.593 119.328 119.914 0.012 0.000 3.217 95 V HA 0.137 4.266 4.120 0.016 0.000 0.264 95 V C 1.113 177.230 176.094 0.039 0.000 1.135 95 V CA 0.533 62.842 62.300 0.014 0.000 1.142 95 V CB -0.484 31.335 31.823 -0.006 0.000 0.754 95 V HN 0.049 nan 8.190 nan 0.000 0.484 96 L N 2.703 123.963 121.223 0.062 0.000 2.380 96 L HA 0.324 4.674 4.340 0.016 0.000 0.273 96 L C 1.030 177.950 176.870 0.083 0.000 1.138 96 L CA 0.334 55.226 54.840 0.086 0.000 0.832 96 L CB 1.290 43.419 42.059 0.116 0.000 1.124 96 L HN 0.544 nan 8.230 nan 0.000 0.454 97 S N 2.791 118.548 115.700 0.094 0.000 2.608 97 S HA 0.232 4.712 4.470 0.016 0.000 0.261 97 S C -1.855 172.815 174.600 0.116 0.000 1.314 97 S CA -1.095 57.162 58.200 0.095 0.000 0.992 97 S CB 0.851 64.112 63.200 0.102 0.000 0.935 97 S HN 0.425 nan 8.310 nan 0.000 0.564 98 P HA -0.054 nan 4.420 nan 0.000 0.219 98 P C 1.259 178.655 177.300 0.159 0.000 1.146 98 P CA 1.592 64.759 63.100 0.112 0.000 0.808 98 P CB -0.259 31.491 31.700 0.084 0.000 0.779 99 T N -5.014 109.651 114.554 0.185 0.000 3.122 99 T HA 0.298 4.658 4.350 0.016 0.000 0.250 99 T C 0.992 175.895 174.700 0.338 0.000 1.067 99 T CA -0.243 62.017 62.100 0.265 0.000 0.966 99 T CB -0.550 68.473 68.868 0.258 0.000 1.002 99 T HN -0.035 nan 8.240 nan 0.000 0.542 100 G N 0.481 109.442 108.800 0.268 0.000 2.537 100 G HA2 0.552 4.521 3.960 0.016 0.000 0.273 100 G HA3 0.552 4.521 3.960 0.016 0.000 0.273 100 G C -0.837 174.251 174.900 0.313 0.000 1.189 100 G CA -0.541 44.717 45.100 0.264 0.000 0.881 100 G HN 0.371 nan 8.290 nan 0.000 0.535 101 S N -1.164 114.720 115.700 0.308 0.000 2.618 101 S HA 0.613 5.093 4.470 0.016 0.000 0.277 101 S C -1.092 173.688 174.600 0.299 0.000 1.138 101 S CA -0.471 57.955 58.200 0.377 0.000 0.844 101 S CB 1.846 65.372 63.200 0.543 0.000 1.127 101 S HN 0.697 nan 8.310 nan 0.000 0.474 102 I N 1.355 122.143 120.570 0.364 0.000 2.533 102 I HA 0.718 4.897 4.170 0.016 0.000 0.290 102 I C -1.124 175.202 176.117 0.349 0.000 1.056 102 I CA -0.820 60.662 61.300 0.302 0.000 1.057 102 I CB 1.347 39.522 38.000 0.292 0.000 1.240 102 I HN 0.769 nan 8.210 nan 0.000 0.423 103 A N 8.581 131.542 122.820 0.234 0.000 2.258 103 A HA 0.707 5.036 4.320 0.016 0.000 0.316 103 A C -0.809 176.900 177.584 0.209 0.000 1.279 103 A CA -0.459 51.682 52.037 0.173 0.000 0.876 103 A CB 0.335 19.360 19.000 0.042 0.000 1.170 103 A HN 0.661 nan 8.150 nan 0.000 0.520 104 I N 2.990 123.701 120.570 0.235 0.000 2.355 104 I HA 0.312 4.491 4.170 0.016 0.000 0.288 104 I C -0.864 175.420 176.117 0.278 0.000 0.999 104 I CA -0.358 61.145 61.300 0.338 0.000 1.163 104 I CB 1.059 39.323 38.000 0.440 0.000 1.316 104 I HN 0.523 nan 8.210 nan 0.000 0.454 105 F N 3.993 124.092 119.950 0.248 0.000 2.399 105 F HA 0.681 5.216 4.527 0.015 0.000 0.342 105 F C 1.055 177.078 175.800 0.371 0.000 1.106 105 F CA 0.032 58.192 58.000 0.267 0.000 1.196 105 F CB 1.382 40.530 39.000 0.246 0.000 1.163 105 F HN 0.506 nan 8.300 nan 0.000 0.547 106 G N 0.384 109.452 108.800 0.446 0.000 2.387 106 G HA2 0.501 4.470 3.960 0.016 0.000 0.294 106 G HA3 0.501 4.470 3.960 0.016 0.000 0.294 106 G C -1.215 173.722 174.900 0.061 0.000 1.509 106 G CA -0.298 44.945 45.100 0.239 0.000 0.806 106 G HN 0.912 nan 8.290 nan 0.000 0.546 107 G N -1.579 107.140 108.800 -0.136 0.000 2.705 107 G HA2 0.624 4.594 3.960 0.016 0.000 0.299 107 G HA3 0.624 4.594 3.960 0.016 0.000 0.299 107 G C 0.086 174.934 174.900 -0.086 0.000 1.315 107 G CA -0.830 44.227 45.100 -0.071 0.000 1.045 107 G HN 0.821 nan 8.290 nan 0.000 0.517 108 L N -0.468 120.739 121.223 -0.027 0.000 3.202 108 L HA 0.274 4.623 4.340 0.016 0.000 0.278 108 L C 0.983 177.852 176.870 -0.002 0.000 1.268 108 L CA 0.079 54.921 54.840 0.003 0.000 1.034 108 L CB 0.557 42.649 42.059 0.056 0.000 1.407 108 L HN 0.484 nan 8.230 nan 0.000 0.581 109 Q N -0.684 119.096 119.800 -0.033 0.000 2.198 109 Q HA 0.110 4.459 4.340 0.016 0.000 0.209 109 Q C -0.139 175.854 176.000 -0.012 0.000 0.848 109 Q CA -0.497 55.277 55.803 -0.049 0.000 0.974 109 Q CB 0.507 29.189 28.738 -0.093 0.000 1.115 109 Q HN 0.306 nan 8.270 nan 0.000 0.494 110 Y N 2.324 122.559 120.300 -0.109 0.000 2.904 110 Y HA -0.202 4.357 4.550 0.016 0.000 0.336 110 Y C 0.847 176.712 175.900 -0.059 0.000 1.263 110 Y CA 0.797 58.843 58.100 -0.091 0.000 1.547 110 Y CB 0.608 39.018 38.460 -0.083 0.000 1.272 110 Y HN 0.087 nan 8.280 nan 0.000 0.596 111 Q N 4.828 124.274 119.800 -0.589 0.000 2.247 111 Q HA 0.206 4.556 4.340 0.016 0.000 0.204 111 Q C 1.454 177.021 176.000 -0.721 0.000 0.872 111 Q CA 0.629 56.123 55.803 -0.515 0.000 0.951 111 Q CB 0.545 29.126 28.738 -0.261 0.000 1.099 111 Q HN 1.147 nan 8.270 nan 0.000 0.501 112 G N 1.442 109.277 108.800 -1.609 0.000 2.157 112 G HA2 -0.253 3.716 3.960 0.016 0.000 0.239 112 G HA3 -0.253 3.716 3.960 0.016 0.000 0.239 112 G C -0.326 174.423 174.900 -0.251 0.000 0.982 112 G CA -0.002 44.589 45.100 -0.848 0.000 0.650 112 G HN 0.350 nan 8.290 nan 0.000 0.527 113 E N 0.701 120.801 120.200 -0.167 0.000 2.376 113 E HA 0.546 4.906 4.350 0.016 0.000 0.266 113 E C 0.852 177.634 176.600 0.304 0.000 1.009 113 E CA 0.444 56.908 56.400 0.106 0.000 0.902 113 E CB 0.872 30.641 29.700 0.115 0.000 0.972 113 E HN 0.858 nan 8.360 nan 0.000 0.439 114 A N 2.915 125.892 122.820 0.263 0.000 2.524 114 A HA 0.411 4.740 4.320 0.016 0.000 0.250 114 A C 1.435 179.350 177.584 0.552 0.000 1.078 114 A CA 0.542 52.806 52.037 0.379 0.000 0.761 114 A CB -0.575 18.575 19.000 0.251 0.000 1.012 114 A HN 0.907 nan 8.150 nan 0.000 0.500 115 G N 1.693 110.818 108.800 0.542 0.000 2.213 115 G HA2 -0.177 3.793 3.960 0.016 0.000 0.236 115 G HA3 -0.177 3.793 3.960 0.016 0.000 0.236 115 G C 0.483 175.504 174.900 0.202 0.000 0.991 115 G CA 0.425 45.699 45.100 0.291 0.000 0.629 115 G HN 1.207 nan 8.290 nan 0.000 0.517 116 S N -0.742 115.100 115.700 0.236 0.000 2.726 116 S HA 0.952 5.431 4.470 0.016 0.000 0.308 116 S C 0.483 174.901 174.600 -0.304 0.000 1.115 116 S CA 0.251 58.492 58.200 0.068 0.000 0.965 116 S CB 2.082 65.416 63.200 0.224 0.000 1.145 116 S HN 1.744 nan 8.310 nan 0.000 0.532 117 G N 0.123 108.510 108.800 -0.688 0.000 2.490 117 G HA2 0.560 4.530 3.960 0.016 0.000 0.308 117 G HA3 0.560 4.530 3.960 0.016 0.000 0.308 117 G C -2.306 172.184 174.900 -0.682 0.000 1.286 117 G CA -0.473 43.934 45.100 -1.155 0.000 0.825 117 G HN 0.704 nan 8.290 nan 0.000 0.479 118 D N -2.158 117.928 120.400 -0.524 0.000 2.895 118 D HA 0.431 5.081 4.640 0.016 0.000 0.320 118 D C 1.084 177.205 176.300 -0.298 0.000 1.249 118 D CA -0.723 52.900 54.000 -0.628 0.000 0.997 118 D CB 0.509 41.106 40.800 -0.338 0.000 1.430 118 D HN 0.519 nan 8.370 nan 0.000 0.558 119 L N 0.059 121.125 121.223 -0.262 0.000 2.127 119 L HA 0.107 4.456 4.340 0.016 0.000 0.211 119 L C 1.943 178.879 176.870 0.110 0.000 1.089 119 L CA 1.532 56.415 54.840 0.071 0.000 0.757 119 L CB -0.634 41.475 42.059 0.083 0.000 0.899 119 L HN 0.555 nan 8.230 nan 0.000 0.434 120 I N -1.569 119.028 120.570 0.045 0.000 2.394 120 I HA -0.263 3.916 4.170 0.016 0.000 0.251 120 I C 2.259 178.428 176.117 0.087 0.000 1.136 120 I CA 1.075 62.416 61.300 0.069 0.000 1.425 120 I CB -0.295 37.738 38.000 0.055 0.000 1.079 120 I HN 0.191 nan 8.210 nan 0.000 0.425 121 S N 0.866 116.602 115.700 0.060 0.000 2.382 121 S HA -0.105 4.375 4.470 0.016 0.000 0.228 121 S C 1.987 176.677 174.600 0.150 0.000 1.027 121 S CA 1.203 59.450 58.200 0.078 0.000 0.991 121 S CB -0.216 62.997 63.200 0.021 0.000 0.823 121 S HN 0.361 nan 8.310 nan 0.000 0.469 122 I N 1.033 121.727 120.570 0.207 0.000 2.233 122 I HA -0.125 4.055 4.170 0.016 0.000 0.243 122 I C 2.055 178.289 176.117 0.195 0.000 1.093 122 I CA 1.103 62.525 61.300 0.203 0.000 1.380 122 I CB -0.343 37.834 38.000 0.294 0.000 1.067 122 I HN 0.239 nan 8.210 nan 0.000 0.413 123 I N 0.246 120.952 120.570 0.228 0.000 2.179 123 I HA -0.286 3.894 4.170 0.016 0.000 0.242 123 I C 2.650 178.866 176.117 0.165 0.000 1.088 123 I CA 1.302 62.761 61.300 0.264 0.000 1.357 123 I CB -0.308 37.823 38.000 0.218 0.000 1.051 123 I HN 0.148 nan 8.210 nan 0.000 0.409 124 S N -0.423 115.351 115.700 0.123 0.000 2.370 124 S HA -0.298 4.181 4.470 0.016 0.000 0.226 124 S C 1.974 176.608 174.600 0.058 0.000 1.033 124 S CA 1.796 60.046 58.200 0.082 0.000 1.011 124 S CB -0.543 62.706 63.200 0.080 0.000 0.852 124 S HN 0.554 nan 8.310 nan 0.000 0.457 125 H N 1.486 120.555 119.070 -0.002 0.000 2.319 125 H HA -0.009 4.556 4.556 0.016 0.000 0.299 125 H C 2.053 177.333 175.328 -0.080 0.000 1.092 125 H CA 1.845 57.862 56.048 -0.050 0.000 1.302 125 H CB -0.228 29.479 29.762 -0.092 0.000 1.373 125 H HN 0.172 nan 8.280 nan 0.000 0.497 126 M N 0.412 119.898 119.600 -0.190 0.000 2.117 126 M HA -0.121 4.368 4.480 0.016 0.000 0.262 126 M C 2.326 178.515 176.300 -0.185 0.000 1.065 126 M CA 1.504 56.630 55.300 -0.291 0.000 1.114 126 M CB -0.792 31.582 32.600 -0.376 0.000 1.361 126 M HN 0.381 nan 8.290 nan 0.000 0.408 127 R N -0.248 120.218 120.500 -0.057 0.000 2.120 127 R HA -0.193 4.156 4.340 0.016 0.000 0.234 127 R C 2.212 178.465 176.300 -0.078 0.000 1.123 127 R CA 1.364 57.449 56.100 -0.025 0.000 0.975 127 R CB -0.269 30.039 30.300 0.013 0.000 0.866 127 R HN 0.360 nan 8.270 nan 0.000 0.446 128 Q N 0.084 119.804 119.800 -0.133 0.000 2.302 128 Q HA 0.027 4.376 4.340 0.016 0.000 0.202 128 Q C 0.843 176.733 176.000 -0.183 0.000 0.936 128 Q CA 1.192 56.916 55.803 -0.132 0.000 0.886 128 Q CB 0.529 29.203 28.738 -0.107 0.000 0.986 128 Q HN 0.202 nan 8.270 nan 0.000 0.487 129 N N -0.909 117.601 118.700 -0.316 0.000 2.159 129 N HA 0.125 4.874 4.740 0.016 0.000 0.217 129 N C -0.855 174.510 175.510 -0.242 0.000 1.223 129 N CA 0.165 53.037 53.050 -0.297 0.000 0.896 129 N CB 1.298 39.526 38.487 -0.433 0.000 1.064 129 N HN 0.017 nan 8.380 nan 0.000 0.518 130 S N 0.151 115.711 115.700 -0.232 0.000 2.542 130 S HA 0.366 4.845 4.470 0.016 0.000 0.293 130 S C 0.485 175.025 174.600 -0.101 0.000 1.089 130 S CA -0.478 57.620 58.200 -0.171 0.000 0.961 130 S CB 1.577 64.637 63.200 -0.233 0.000 1.062 130 S HN -0.176 nan 8.310 nan 0.000 0.483 131 K N 2.550 122.912 120.400 -0.063 0.000 2.444 131 K HA 0.232 4.561 4.320 0.016 0.000 0.193 131 K C 0.408 177.011 176.600 0.006 0.000 1.024 131 K CA 0.184 56.456 56.287 -0.025 0.000 1.077 131 K CB -0.185 32.305 32.500 -0.015 0.000 0.833 131 K HN 0.650 nan 8.250 nan 0.000 0.517 132 M N 1.434 121.035 119.600 0.002 0.000 2.252 132 M HA -0.002 4.487 4.480 0.016 0.000 0.333 132 M C 0.008 176.403 176.300 0.158 0.000 1.111 132 M CA 0.202 55.547 55.300 0.075 0.000 1.140 132 M CB 0.359 32.988 32.600 0.049 0.000 1.538 132 M HN -0.240 nan 8.290 nan 0.000 0.448 133 L N 3.526 124.819 121.223 0.117 0.000 2.289 133 L HA 0.327 4.677 4.340 0.016 0.000 0.285 133 L C -0.317 176.468 176.870 -0.142 0.000 1.049 133 L CA -0.608 54.234 54.840 0.005 0.000 0.804 133 L CB 0.776 42.792 42.059 -0.071 0.000 1.195 133 L HN 0.555 nan 8.230 nan 0.000 0.428 134 L N 3.685 124.745 121.223 -0.273 0.000 2.401 134 L HA 0.274 4.624 4.340 0.016 0.000 0.283 134 L C 1.248 177.724 176.870 -0.656 0.000 1.151 134 L CA 0.240 54.655 54.840 -0.708 0.000 0.942 134 L CB 0.544 42.215 42.059 -0.646 0.000 1.283 134 L HN 0.777 nan 8.230 nan 0.000 0.442 135 A N 4.394 126.629 122.820 -0.976 0.000 1.969 135 A HA 0.027 4.356 4.320 0.016 0.000 0.218 135 A C 0.657 177.747 177.584 -0.824 0.000 1.169 135 A CA 0.958 52.277 52.037 -1.196 0.000 0.635 135 A CB -0.386 17.087 19.000 -2.544 0.000 0.810 135 A HN 0.796 nan 8.150 nan 0.000 0.445 136 N N -1.981 116.359 118.700 -0.600 0.000 2.815 136 N HA 0.352 5.102 4.740 0.016 0.000 0.253 136 N C -1.845 173.533 175.510 -0.220 0.000 1.202 136 N CA -0.634 52.269 53.050 -0.246 0.000 0.925 136 N CB 1.602 40.131 38.487 0.069 0.000 1.622 136 N HN 0.045 nan 8.380 nan 0.000 0.497 137 L N 3.892 124.998 121.223 -0.195 0.000 2.313 137 L HA 0.564 4.914 4.340 0.016 0.000 0.273 137 L C -1.132 175.623 176.870 -0.192 0.000 1.028 137 L CA -0.326 54.403 54.840 -0.186 0.000 0.871 137 L CB 0.027 41.989 42.059 -0.161 0.000 1.242 137 L HN 0.620 nan 8.230 nan 0.000 0.434 138 I N 5.111 125.526 120.570 -0.258 0.000 2.428 138 I HA 0.250 4.429 4.170 0.016 0.000 0.289 138 I C 0.148 176.068 176.117 -0.327 0.000 1.019 138 I CA -0.382 60.665 61.300 -0.422 0.000 1.351 138 I CB 1.427 38.956 38.000 -0.785 0.000 1.412 138 I HN 0.325 nan 8.210 nan 0.000 0.513 139 I N 5.969 126.369 120.570 -0.283 0.000 2.312 139 I HA 0.090 4.269 4.170 0.016 0.000 0.290 139 I C -0.617 175.510 176.117 0.016 0.000 1.008 139 I CA -0.455 60.778 61.300 -0.111 0.000 1.226 139 I CB 1.037 38.966 38.000 -0.117 0.000 1.371 139 I HN 0.650 nan 8.210 nan 0.000 0.468 140 W N 8.514 129.780 121.300 -0.056 0.000 2.317 140 W HA 0.270 4.941 4.660 0.018 0.000 0.327 140 W C -0.057 176.547 176.519 0.141 0.000 1.036 140 W CA -1.187 56.219 57.345 0.102 0.000 1.419 140 W CB 0.253 29.830 29.460 0.195 0.000 1.253 140 W HN 0.546 nan 8.180 nan 0.000 0.392 141 N N 6.289 125.181 118.700 0.320 0.000 2.500 141 N HA 0.099 4.848 4.740 0.016 0.000 0.236 141 N C -1.026 174.508 175.510 0.039 0.000 1.022 141 N CA -0.455 52.608 53.050 0.023 0.000 0.935 141 N CB 0.317 38.836 38.487 0.053 0.000 1.147 141 N HN 0.315 nan 8.380 nan 0.000 0.512 142 Y N 2.902 123.149 120.300 -0.087 0.000 2.334 142 Y HA 0.499 5.059 4.550 0.015 0.000 0.328 142 Y C -2.102 173.794 175.900 -0.006 0.000 1.130 142 Y CA -2.624 55.442 58.100 -0.057 0.000 1.163 142 Y CB 0.307 38.602 38.460 -0.274 0.000 1.207 142 Y HN 0.366 nan 8.280 nan 0.000 0.471 143 P HA -0.146 nan 4.420 nan 0.000 0.213 143 P C -0.493 176.882 177.300 0.125 0.000 1.170 143 P CA 1.705 64.877 63.100 0.121 0.000 0.898 143 P CB 0.273 32.045 31.700 0.120 0.000 0.787 144 N N -0.832 117.971 118.700 0.172 0.000 2.485 144 N HA 0.551 5.301 4.740 0.016 0.000 0.280 144 N C 0.428 176.052 175.510 0.189 0.000 1.205 144 N CA -0.063 53.068 53.050 0.134 0.000 0.959 144 N CB 1.615 40.150 38.487 0.080 0.000 1.206 144 N HN 0.134 nan 8.380 nan 0.000 0.545 145 G N -0.747 108.124 108.800 0.118 0.000 2.321 145 G HA2 0.238 4.207 3.960 0.016 0.000 0.296 145 G HA3 0.238 4.207 3.960 0.016 0.000 0.296 145 G C -1.074 173.867 174.900 0.068 0.000 1.287 145 G CA -0.816 44.354 45.100 0.117 0.000 0.846 145 G HN 0.349 nan 8.290 nan 0.000 0.508 146 M N 0.917 120.554 119.600 0.062 0.000 2.198 146 M HA 0.402 4.892 4.480 0.016 0.000 0.315 146 M C 1.238 177.554 176.300 0.026 0.000 1.134 146 M CA -0.144 55.178 55.300 0.037 0.000 1.171 146 M CB 0.979 33.604 32.600 0.041 0.000 1.413 146 M HN 0.749 nan 8.290 nan 0.000 0.467 147 S N 0.468 116.161 115.700 -0.011 0.000 2.713 147 S HA 0.897 5.377 4.470 0.016 0.000 0.277 147 S C -0.651 173.871 174.600 -0.129 0.000 1.168 147 S CA -0.811 57.358 58.200 -0.052 0.000 0.994 147 S CB 1.662 64.828 63.200 -0.058 0.000 1.054 147 S HN 0.854 nan 8.310 nan 0.000 0.555 148 A N 0.012 122.690 122.820 -0.236 0.000 2.540 148 A HA 0.598 4.927 4.320 0.016 0.000 0.297 148 A C -0.107 177.196 177.584 -0.468 0.000 1.056 148 A CA -0.688 51.035 52.037 -0.523 0.000 0.700 148 A CB 1.426 19.850 19.000 -0.960 0.000 1.280 148 A HN 0.610 nan 8.150 nan 0.000 0.398 149 Q N 0.543 120.067 119.800 -0.460 0.000 2.392 149 Q HA 0.156 4.506 4.340 0.016 0.000 0.219 149 Q C 0.803 176.606 176.000 -0.328 0.000 0.895 149 Q CA 0.556 56.173 55.803 -0.311 0.000 0.929 149 Q CB 0.531 29.148 28.738 -0.201 0.000 1.077 149 Q HN 0.682 nan 8.270 nan 0.000 0.532 150 R N 0.204 120.437 120.500 -0.444 0.000 2.468 150 R HA 0.263 4.612 4.340 0.016 0.000 0.280 150 R C -0.248 175.977 176.300 -0.125 0.000 0.963 150 R CA -0.030 55.930 56.100 -0.234 0.000 1.083 150 R CB 0.377 30.644 30.300 -0.056 0.000 1.200 150 R HN 0.125 nan 8.270 nan 0.000 0.541 151 F N -3.750 116.067 119.950 -0.221 0.000 3.031 151 F HA 0.373 4.909 4.527 0.016 0.000 0.326 151 F C -1.238 174.348 175.800 -0.357 0.000 1.143 151 F CA -2.226 55.591 58.000 -0.305 0.000 0.871 151 F CB 0.188 39.121 39.000 -0.112 0.000 1.377 151 F HN -0.285 nan 8.300 nan 0.000 0.462 152 F N 2.272 122.421 119.950 0.333 0.000 2.472 152 F HA 0.574 5.111 4.527 0.016 0.000 0.364 152 F C 1.071 177.029 175.800 0.263 0.000 1.090 152 F CA -0.079 58.036 58.000 0.192 0.000 1.188 152 F CB 0.484 39.563 39.000 0.131 0.000 1.105 152 F HN 0.807 nan 8.300 nan 0.000 0.536 153 A N 4.329 127.295 122.820 0.244 0.000 2.584 153 A HA -0.104 4.226 4.320 0.016 0.000 0.239 153 A C 0.560 178.255 177.584 0.185 0.000 1.043 153 A CA -0.194 51.953 52.037 0.185 0.000 0.756 153 A CB -0.218 18.830 19.000 0.080 0.000 0.963 153 A HN 0.891 nan 8.150 nan 0.000 0.511 154 N N 1.925 120.724 118.700 0.164 0.000 2.452 154 N HA 0.104 4.854 4.740 0.016 0.000 0.266 154 N C 0.024 175.488 175.510 -0.077 0.000 1.175 154 N CA -0.281 52.776 53.050 0.013 0.000 0.945 154 N CB 0.229 38.707 38.487 -0.015 0.000 1.063 154 N HN 0.533 nan 8.380 nan 0.000 0.472 155 R N 2.359 122.700 120.500 -0.266 0.000 2.642 155 R HA 0.107 4.457 4.340 0.016 0.000 0.435 155 R C -0.998 174.699 176.300 -1.005 0.000 1.046 155 R CA -0.340 55.360 56.100 -0.667 0.000 1.103 155 R CB -0.218 29.892 30.300 -0.316 0.000 1.425 155 R HN 0.783 nan 8.270 nan 0.000 0.586 156 H N -2.597 116.053 119.070 -0.701 0.000 3.046 156 H HA 0.647 5.212 4.556 0.016 0.000 0.361 156 H C -1.264 174.013 175.328 -0.085 0.000 1.235 156 H CA -0.841 54.945 56.048 -0.437 0.000 1.146 156 H CB 1.836 31.467 29.762 -0.218 0.000 1.859 156 H HN -0.087 nan 8.280 nan 0.000 0.548 157 E N 0.780 121.080 120.200 0.167 0.000 2.367 157 E HA 0.355 4.714 4.350 0.016 0.000 0.273 157 E C -1.151 175.620 176.600 0.286 0.000 0.903 157 E CA -0.916 55.621 56.400 0.230 0.000 0.764 157 E CB 2.262 32.118 29.700 0.260 0.000 1.252 157 E HN 0.681 nan 8.360 nan 0.000 0.446 158 E N 1.307 121.637 120.200 0.216 0.000 2.232 158 E HA 0.568 4.928 4.350 0.016 0.000 0.264 158 E C -0.814 175.798 176.600 0.021 0.000 0.973 158 E CA -0.525 55.936 56.400 0.101 0.000 0.849 158 E CB 1.585 31.319 29.700 0.057 0.000 1.198 158 E HN 0.343 nan 8.360 nan 0.000 0.407 159 I N 1.133 121.618 120.570 -0.143 0.000 2.497 159 I HA 0.448 4.628 4.170 0.016 0.000 0.284 159 I C -0.960 175.053 176.117 -0.174 0.000 1.060 159 I CA -0.992 60.133 61.300 -0.293 0.000 1.071 159 I CB 1.840 39.490 38.000 -0.583 0.000 1.216 159 I HN 0.423 nan 8.210 nan 0.000 0.442 160 A N 6.191 128.980 122.820 -0.050 0.000 2.269 160 A HA 0.379 4.708 4.320 0.016 0.000 0.302 160 A C -1.200 176.395 177.584 0.017 0.000 1.266 160 A CA -0.225 51.775 52.037 -0.063 0.000 0.894 160 A CB 0.220 19.245 19.000 0.042 0.000 1.147 160 A HN 0.728 nan 8.150 nan 0.000 0.537 161 W N 5.266 126.387 121.300 -0.298 0.000 2.283 161 W HA 0.652 5.323 4.660 0.018 0.000 0.317 161 W C -2.099 174.233 176.519 -0.312 0.000 1.042 161 W CA -1.853 55.364 57.345 -0.214 0.000 1.348 161 W CB 0.120 29.455 29.460 -0.209 0.000 1.216 161 W HN 0.436 nan 8.180 nan 0.000 0.404 162 F N 4.834 124.832 119.950 0.079 0.000 2.420 162 F HA 0.649 5.185 4.527 0.015 0.000 0.342 162 F C 0.654 176.421 175.800 -0.055 0.000 1.113 162 F CA -0.677 57.262 58.000 -0.101 0.000 1.059 162 F CB 1.316 40.327 39.000 0.018 0.000 1.128 162 F HN 0.457 nan 8.300 nan 0.000 0.475 163 A N 4.082 126.864 122.820 -0.063 0.000 2.317 163 A HA 0.393 4.722 4.320 0.016 0.000 0.327 163 A C 1.095 178.767 177.584 0.145 0.000 1.178 163 A CA -0.681 51.386 52.037 0.049 0.000 0.817 163 A CB 1.109 19.983 19.000 -0.210 0.000 1.189 163 A HN 0.939 nan 8.150 nan 0.000 0.489 164 K N 0.781 121.297 120.400 0.195 0.000 2.026 164 K HA -0.088 4.241 4.320 0.016 0.000 0.208 164 K C 0.895 177.574 176.600 0.131 0.000 1.048 164 K CA 2.049 58.425 56.287 0.147 0.000 0.929 164 K CB -0.051 32.535 32.500 0.144 0.000 0.713 164 K HN 0.905 nan 8.250 nan 0.000 0.439 165 T N -2.441 112.217 114.554 0.173 0.000 2.804 165 T HA 0.229 4.588 4.350 0.016 0.000 0.290 165 T C 0.286 175.105 174.700 0.198 0.000 1.099 165 T CA -0.912 61.273 62.100 0.142 0.000 1.011 165 T CB 1.430 70.360 68.868 0.105 0.000 1.291 165 T HN 0.043 nan 8.240 nan 0.000 0.523 166 K N 0.364 120.833 120.400 0.114 0.000 2.504 166 K HA 0.061 4.390 4.320 0.016 0.000 0.195 166 K C 0.634 177.187 176.600 -0.078 0.000 1.036 166 K CA 0.805 57.133 56.287 0.068 0.000 0.984 166 K CB -0.513 31.996 32.500 0.015 0.000 0.788 166 K HN 0.595 nan 8.250 nan 0.000 0.488 167 K N 1.402 121.797 120.400 -0.008 0.000 2.446 167 K HA 0.090 4.419 4.320 0.016 0.000 0.203 167 K C -0.311 176.296 176.600 0.011 0.000 1.027 167 K CA -0.490 55.768 56.287 -0.049 0.000 1.166 167 K CB -0.399 32.115 32.500 0.023 0.000 0.869 167 K HN 0.285 nan 8.250 nan 0.000 0.504 168 Y N -0.502 119.898 120.300 0.167 0.000 2.757 168 Y HA 0.059 4.618 4.550 0.015 0.000 0.344 168 Y C 0.186 176.292 175.900 0.342 0.000 1.263 168 Y CA -1.742 56.519 58.100 0.268 0.000 1.493 168 Y CB 0.051 38.688 38.460 0.294 0.000 1.342 168 Y HN -0.011 nan 8.280 nan 0.000 0.627 169 F N 4.213 124.448 119.950 0.474 0.000 2.399 169 F HA 0.519 5.055 4.527 0.015 0.000 0.342 169 F C -1.230 174.946 175.800 0.627 0.000 1.106 169 F CA -1.523 56.715 58.000 0.398 0.000 1.196 169 F CB 0.600 39.806 39.000 0.343 0.000 1.163 169 F HN 0.526 nan 8.300 nan 0.000 0.547 170 F N 5.495 125.044 119.950 -0.669 0.000 2.630 170 F HA 0.241 4.779 4.527 0.019 0.000 0.325 170 F C -1.548 173.847 175.800 -0.675 0.000 1.184 170 F CA -1.079 56.683 58.000 -0.397 0.000 1.011 170 F CB 1.000 40.108 39.000 0.180 0.000 1.268 170 F HN 0.411 nan 8.300 nan 0.000 0.480 171 D N 5.991 125.776 120.400 -1.024 0.000 2.460 171 D HA 0.162 4.811 4.640 0.016 0.000 0.268 171 D C 0.794 176.629 176.300 -0.776 0.000 1.153 171 D CA -0.204 53.374 54.000 -0.702 0.000 0.929 171 D CB 0.798 41.417 40.800 -0.301 0.000 1.015 171 D HN 0.569 nan 8.370 nan 0.000 0.502 172 L N 2.850 123.560 121.223 -0.855 0.000 2.017 172 L HA -0.091 4.258 4.340 0.016 0.000 0.208 172 L C 1.237 177.927 176.870 -0.300 0.000 1.073 172 L CA 1.950 56.429 54.840 -0.602 0.000 0.745 172 L CB -0.290 41.652 42.059 -0.195 0.000 0.894 172 L HN 0.195 nan 8.230 nan 0.000 0.432 173 D N 0.192 120.467 120.400 -0.209 0.000 2.158 173 D HA -0.206 4.444 4.640 0.016 0.000 0.197 173 D C 2.165 178.381 176.300 -0.140 0.000 0.995 173 D CA 1.550 55.472 54.000 -0.131 0.000 0.846 173 D CB -0.313 40.436 40.800 -0.085 0.000 0.941 173 D HN 0.537 nan 8.370 nan 0.000 0.456 174 A N 0.160 122.878 122.820 -0.169 0.000 2.121 174 A HA -0.046 4.284 4.320 0.016 0.000 0.218 174 A C 1.987 179.468 177.584 -0.173 0.000 1.154 174 A CA 1.502 53.452 52.037 -0.144 0.000 0.679 174 A CB -0.144 18.781 19.000 -0.125 0.000 0.795 174 A HN 0.265 nan 8.150 nan 0.000 0.458 175 V N -4.391 115.394 119.914 -0.214 0.000 3.346 175 V HA 0.334 4.463 4.120 0.016 0.000 0.309 175 V C 0.455 176.428 176.094 -0.201 0.000 1.457 175 V CA -0.641 61.522 62.300 -0.228 0.000 1.069 175 V CB -0.668 30.988 31.823 -0.279 0.000 0.944 175 V HN 0.338 nan 8.190 nan 0.000 0.449 176 R N 1.838 122.239 120.500 -0.165 0.000 2.734 176 R HA 0.303 4.652 4.340 0.016 0.000 0.266 176 R C -0.223 175.974 176.300 -0.172 0.000 1.044 176 R CA 0.384 56.396 56.100 -0.147 0.000 1.128 176 R CB 0.473 30.700 30.300 -0.122 0.000 1.010 176 R HN 0.581 nan 8.270 nan 0.000 0.461 177 E N 3.956 124.037 120.200 -0.198 0.000 2.109 177 E HA 0.198 4.557 4.350 0.016 0.000 0.278 177 E C -2.125 174.291 176.600 -0.305 0.000 0.954 177 E CA -1.983 54.290 56.400 -0.212 0.000 0.779 177 E CB 1.323 30.914 29.700 -0.182 0.000 1.093 177 E HN 0.351 nan 8.360 nan 0.000 0.401 178 P HA -0.066 nan 4.420 nan 0.000 0.269 178 P C -0.991 176.177 177.300 -0.219 0.000 1.209 178 P CA 0.218 63.186 63.100 -0.220 0.000 0.776 178 P CB 0.527 32.171 31.700 -0.093 0.000 0.876 179 Y N 0.213 120.509 120.300 -0.005 0.000 2.316 179 Y HA 0.173 4.733 4.550 0.016 0.000 0.324 179 Y C 1.394 177.266 175.900 -0.047 0.000 1.267 179 Y CA -0.398 57.684 58.100 -0.030 0.000 1.311 179 Y CB 0.210 38.641 38.460 -0.048 0.000 1.267 179 Y HN 0.394 nan 8.280 nan 0.000 0.516 180 D N -0.386 120.077 120.400 0.104 0.000 2.371 180 D HA -0.002 4.648 4.640 0.016 0.000 0.242 180 D C 0.555 176.866 176.300 0.019 0.000 1.218 180 D CA -0.331 53.689 54.000 0.034 0.000 0.945 180 D CB 0.763 41.566 40.800 0.006 0.000 1.137 180 D HN 0.425 nan 8.370 nan 0.000 0.464 181 E N 0.410 120.611 120.200 0.003 0.000 2.118 181 E HA -0.185 4.174 4.350 0.016 0.000 0.195 181 E C 1.723 178.302 176.600 -0.035 0.000 0.992 181 E CA 1.243 57.638 56.400 -0.007 0.000 0.804 181 E CB -0.236 29.460 29.700 -0.006 0.000 0.741 181 E HN 0.557 nan 8.360 nan 0.000 0.458 182 E N 0.087 120.260 120.200 -0.045 0.000 2.017 182 E HA -0.117 4.243 4.350 0.016 0.000 0.193 182 E C 2.210 178.735 176.600 -0.125 0.000 0.997 182 E CA 1.793 58.154 56.400 -0.066 0.000 0.804 182 E CB -0.686 28.981 29.700 -0.056 0.000 0.757 182 E HN 0.147 nan 8.360 nan 0.000 0.448 183 T N 0.742 115.194 114.554 -0.171 0.000 2.788 183 T HA -0.171 4.189 4.350 0.016 0.000 0.268 183 T C 1.791 176.183 174.700 -0.514 0.000 1.044 183 T CA 1.572 63.451 62.100 -0.370 0.000 1.139 183 T CB -0.183 68.475 68.868 -0.351 0.000 0.867 183 T HN 0.120 nan 8.240 nan 0.000 0.454 184 K N 1.103 121.348 120.400 -0.259 0.000 2.148 184 K HA 0.054 4.384 4.320 0.016 0.000 0.204 184 K C 2.355 178.894 176.600 -0.101 0.000 1.050 184 K CA 1.055 57.244 56.287 -0.164 0.000 0.942 184 K CB -0.237 32.278 32.500 0.025 0.000 0.724 184 K HN 0.282 nan 8.250 nan 0.000 0.446 185 A N 0.756 123.521 122.820 -0.092 0.000 1.929 185 A HA 0.046 4.376 4.320 0.016 0.000 0.216 185 A C 2.274 179.830 177.584 -0.046 0.000 1.176 185 A CA 1.356 53.364 52.037 -0.048 0.000 0.628 185 A CB -0.599 18.377 19.000 -0.040 0.000 0.816 185 A HN 0.442 nan 8.150 nan 0.000 0.444 186 A N -1.068 121.693 122.820 -0.099 0.000 1.873 186 A HA -0.100 4.230 4.320 0.016 0.000 0.215 186 A C 2.119 179.742 177.584 0.065 0.000 1.186 186 A CA 1.374 53.380 52.037 -0.053 0.000 0.616 186 A CB -0.885 18.043 19.000 -0.119 0.000 0.823 186 A HN 0.659 nan 8.150 nan 0.000 0.442 187 Y N -1.980 118.243 120.300 -0.127 0.000 2.274 187 Y HA -0.205 4.354 4.550 0.015 0.000 0.290 187 Y C 2.533 178.377 175.900 -0.093 0.000 1.145 187 Y CA 1.133 59.146 58.100 -0.145 0.000 1.203 187 Y CB -0.175 38.123 38.460 -0.269 0.000 0.984 187 Y HN 0.309 nan 8.280 nan 0.000 0.533 188 M N 1.032 120.686 119.600 0.090 0.000 2.374 188 M HA -0.179 4.310 4.480 0.016 0.000 0.264 188 M C 2.056 178.375 176.300 0.030 0.000 1.067 188 M CA 1.542 56.869 55.300 0.046 0.000 1.103 188 M CB -0.139 32.479 32.600 0.030 0.000 1.402 188 M HN 0.103 nan 8.290 nan 0.000 0.444 189 K N -1.658 118.761 120.400 0.032 0.000 2.365 189 K HA -0.027 4.302 4.320 0.016 0.000 0.197 189 K C 0.034 176.645 176.600 0.018 0.000 1.042 189 K CA 0.581 56.880 56.287 0.020 0.000 0.987 189 K CB -0.156 32.353 32.500 0.015 0.000 0.779 189 K HN 0.089 nan 8.250 nan 0.000 0.484 190 D N 2.668 123.084 120.400 0.026 0.000 2.422 190 D HA 0.082 4.732 4.640 0.016 0.000 0.227 190 D C 0.002 176.295 176.300 -0.011 0.000 1.190 190 D CA -0.021 53.983 54.000 0.005 0.000 0.905 190 D CB 1.007 41.806 40.800 -0.002 0.000 1.034 190 D HN 0.104 nan 8.370 nan 0.000 0.507 191 K N 2.036 122.431 120.400 -0.008 0.000 2.515 191 K HA -0.053 4.277 4.320 0.016 0.000 0.196 191 K C 1.563 178.151 176.600 -0.020 0.000 1.038 191 K CA 0.436 56.716 56.287 -0.011 0.000 0.967 191 K CB 0.451 32.948 32.500 -0.006 0.000 0.780 191 K HN 0.282 nan 8.250 nan 0.000 0.483 192 R N 0.444 120.927 120.500 -0.029 0.000 2.236 192 R HA 0.069 4.418 4.340 0.016 0.000 0.208 192 R C 0.437 176.707 176.300 -0.051 0.000 1.036 192 R CA 0.418 56.496 56.100 -0.036 0.000 1.001 192 R CB -0.026 30.250 30.300 -0.041 0.000 0.896 192 R HN 0.079 nan 8.270 nan 0.000 0.464 193 L N 1.414 122.598 121.223 -0.064 0.000 2.325 193 L HA 0.212 4.562 4.340 0.016 0.000 0.279 193 L C 0.159 177.002 176.870 -0.045 0.000 1.054 193 L CA -0.904 53.885 54.840 -0.085 0.000 0.804 193 L CB 0.915 42.880 42.059 -0.156 0.000 1.200 193 L HN 0.020 nan 8.230 nan 0.000 0.436 194 N N 4.772 123.452 118.700 -0.033 0.000 2.431 194 N HA 0.066 4.816 4.740 0.016 0.000 0.265 194 N C -1.598 173.916 175.510 0.008 0.000 1.184 194 N CA -1.365 51.680 53.050 -0.007 0.000 0.943 194 N CB 1.386 39.873 38.487 0.001 0.000 1.080 194 N HN 0.384 nan 8.380 nan 0.000 0.477 195 P HA -0.150 nan 4.420 nan 0.000 0.218 195 P C 0.595 177.923 177.300 0.047 0.000 1.148 195 P CA 1.175 64.294 63.100 0.031 0.000 0.822 195 P CB 0.537 32.251 31.700 0.024 0.000 0.784 196 E N 0.455 120.678 120.200 0.039 0.000 2.051 196 E HA -0.095 4.265 4.350 0.016 0.000 0.192 196 E C 2.273 178.911 176.600 0.063 0.000 0.991 196 E CA 1.133 57.559 56.400 0.043 0.000 0.799 196 E CB -1.034 28.684 29.700 0.031 0.000 0.748 196 E HN 0.281 nan 8.360 nan 0.000 0.449 197 S N 0.968 116.708 115.700 0.065 0.000 2.383 197 S HA -0.114 4.365 4.470 0.016 0.000 0.229 197 S C 2.314 177.022 174.600 0.180 0.000 1.030 197 S CA 1.118 59.375 58.200 0.094 0.000 1.002 197 S CB -0.284 62.960 63.200 0.073 0.000 0.829 197 S HN 0.045 nan 8.310 nan 0.000 0.467 198 V N 1.610 121.632 119.914 0.180 0.000 2.270 198 V HA -0.142 3.987 4.120 0.016 0.000 0.245 198 V C 2.567 178.858 176.094 0.329 0.000 1.043 198 V CA 2.001 64.478 62.300 0.295 0.000 1.014 198 V CB -0.655 31.256 31.823 0.148 0.000 0.645 198 V HN 0.379 nan 8.190 nan 0.000 0.447 199 E N 0.487 120.793 120.200 0.177 0.000 2.204 199 E HA -0.187 4.173 4.350 0.016 0.000 0.194 199 E C 2.068 178.728 176.600 0.099 0.000 0.989 199 E CA 1.341 57.820 56.400 0.131 0.000 0.824 199 E CB -0.225 29.521 29.700 0.076 0.000 0.756 199 E HN 0.522 nan 8.360 nan 0.000 0.477 200 K N -0.774 119.677 120.400 0.086 0.000 2.296 200 K HA 0.168 4.497 4.320 0.016 0.000 0.200 200 K C 0.656 177.248 176.600 -0.013 0.000 1.048 200 K CA 0.495 56.800 56.287 0.030 0.000 0.966 200 K CB 0.188 32.703 32.500 0.024 0.000 0.754 200 K HN 0.257 nan 8.250 nan 0.000 0.466 201 G N 1.541 110.343 108.800 0.002 0.000 2.655 201 G HA2 -0.228 3.741 3.960 0.016 0.000 0.680 201 G HA3 -0.228 3.741 3.960 0.016 0.000 0.680 201 G C -1.246 173.504 174.900 -0.251 0.000 1.302 201 G CA -0.639 44.300 45.100 -0.268 0.000 0.872 201 G HN 0.326 nan 8.290 nan 0.000 0.540 202 R N -0.485 119.756 120.500 -0.432 0.000 2.598 202 R HA 0.639 4.988 4.340 0.016 0.000 0.279 202 R C 0.359 176.612 176.300 -0.077 0.000 0.984 202 R CA -0.448 55.557 56.100 -0.157 0.000 0.999 202 R CB 0.952 31.182 30.300 -0.117 0.000 1.114 202 R HN 0.681 nan 8.270 nan 0.000 0.493 203 N N 2.088 120.795 118.700 0.012 0.000 2.412 203 N HA -0.009 4.741 4.740 0.016 0.000 0.258 203 N C -1.463 174.073 175.510 0.043 0.000 1.236 203 N CA -1.268 51.813 53.050 0.050 0.000 0.882 203 N CB 0.802 39.351 38.487 0.104 0.000 1.066 203 N HN 0.490 nan 8.380 nan 0.000 0.465 204 P HA -0.062 nan 4.420 nan 0.000 0.237 204 P C -0.171 177.236 177.300 0.179 0.000 1.178 204 P CA 0.693 63.810 63.100 0.028 0.000 0.766 204 P CB -0.342 31.280 31.700 -0.130 0.000 0.876 205 T N -0.776 113.907 114.554 0.215 0.000 0.541 205 T HA -0.173 4.186 4.350 0.016 0.000 0.774 205 T C 0.349 175.243 174.700 0.323 0.000 0.992 205 T CA 0.409 62.643 62.100 0.223 0.000 4.077 205 T CB -2.110 66.855 68.868 0.162 0.000 2.303 205 T HN 0.314 nan 8.240 nan 0.000 0.398 206 N N -0.093 118.699 118.700 0.153 0.000 2.295 206 N HA 0.393 5.142 4.740 0.016 0.000 0.221 206 N C -0.144 175.279 175.510 -0.146 0.000 1.129 206 N CA -0.029 53.014 53.050 -0.012 0.000 0.836 206 N CB 0.412 38.867 38.487 -0.053 0.000 1.040 206 N HN 0.833 nan 8.380 nan 0.000 0.494 207 V N 1.338 121.277 119.914 0.042 0.000 2.380 207 V HA 0.307 4.437 4.120 0.016 0.000 0.286 207 V C -1.180 175.110 176.094 0.327 0.000 1.015 207 V CA -0.834 61.501 62.300 0.058 0.000 0.834 207 V CB 0.680 32.537 31.823 0.058 0.000 1.009 207 V HN 0.154 nan 8.190 nan 0.000 0.428 208 W N 4.090 125.448 121.300 0.096 0.000 2.376 208 W HA 0.558 5.229 4.660 0.018 0.000 0.312 208 W C 0.403 177.039 176.519 0.195 0.000 1.060 208 W CA -1.425 55.981 57.345 0.102 0.000 1.221 208 W CB 0.915 30.401 29.460 0.043 0.000 1.281 208 W HN 0.295 nan 8.180 nan 0.000 0.456 209 R N 4.622 125.333 120.500 0.352 0.000 2.296 209 R HA 0.435 4.785 4.340 0.016 0.000 0.327 209 R C -0.676 175.803 176.300 0.299 0.000 1.137 209 R CA -0.040 56.236 56.100 0.292 0.000 1.020 209 R CB -0.185 30.221 30.300 0.177 0.000 1.110 209 R HN 0.574 nan 8.270 nan 0.000 0.499 210 M N 0.811 120.691 119.600 0.466 0.000 2.501 210 M HA 0.339 4.829 4.480 0.016 0.000 0.293 210 M C -0.016 176.641 176.300 0.595 0.000 1.192 210 M CA -0.786 54.769 55.300 0.425 0.000 0.886 210 M CB 2.490 35.268 32.600 0.296 0.000 1.710 210 M HN 0.159 nan 8.290 nan 0.000 0.457 211 S N 1.077 117.007 115.700 0.383 0.000 2.601 211 S HA 0.496 4.975 4.470 0.016 0.000 0.271 211 S C -0.001 174.839 174.600 0.399 0.000 1.305 211 S CA -0.795 57.604 58.200 0.331 0.000 1.022 211 S CB 0.912 64.220 63.200 0.180 0.000 0.940 211 S HN 0.528 nan 8.310 nan 0.000 0.525 212 R N 0.525 121.179 120.500 0.256 0.000 2.580 212 R HA 0.436 4.786 4.340 0.016 0.000 0.267 212 R C -0.293 176.071 176.300 0.107 0.000 1.125 212 R CA -0.647 55.573 56.100 0.200 0.000 1.188 212 R CB 0.281 30.483 30.300 -0.164 0.000 1.155 212 R HN 0.492 nan 8.270 nan 0.000 0.586 213 L N 2.220 123.485 121.223 0.070 0.000 2.371 213 L HA 0.164 4.513 4.340 0.016 0.000 0.272 213 L C 0.495 177.361 176.870 -0.007 0.000 1.124 213 L CA -0.562 54.289 54.840 0.020 0.000 0.816 213 L CB 0.479 42.537 42.059 -0.001 0.000 1.129 213 L HN 0.738 nan 8.230 nan 0.000 0.448 214 N N 1.432 120.125 118.700 -0.010 0.000 2.502 214 N HA 0.149 4.899 4.740 0.016 0.000 0.280 214 N C 0.808 176.308 175.510 -0.016 0.000 1.223 214 N CA -0.282 52.760 53.050 -0.014 0.000 0.966 214 N CB 1.293 39.776 38.487 -0.007 0.000 1.203 214 N HN 0.606 nan 8.380 nan 0.000 0.565 215 G N -0.427 108.366 108.800 -0.012 0.000 2.498 215 G HA2 -0.217 3.753 3.960 0.016 0.000 0.219 215 G HA3 -0.217 3.753 3.960 0.016 0.000 0.219 215 G C 0.712 175.608 174.900 -0.006 0.000 1.119 215 G CA 0.314 45.410 45.100 -0.007 0.000 0.766 215 G HN 0.684 nan 8.290 nan 0.000 0.552 216 N N 0.065 118.759 118.700 -0.010 0.000 2.214 216 N HA 0.078 4.827 4.740 0.016 0.000 0.214 216 N C 0.508 176.003 175.510 -0.025 0.000 1.132 216 N CA -0.056 52.987 53.050 -0.012 0.000 0.856 216 N CB 0.779 39.261 38.487 -0.008 0.000 1.020 216 N HN 0.143 nan 8.380 nan 0.000 0.509 217 S N 0.605 116.283 115.700 -0.036 0.000 2.563 217 S HA 0.135 4.614 4.470 0.016 0.000 0.284 217 S C 1.649 176.191 174.600 -0.097 0.000 1.331 217 S CA -0.360 57.802 58.200 -0.063 0.000 1.047 217 S CB 0.670 63.830 63.200 -0.066 0.000 0.859 217 S HN 0.183 nan 8.310 nan 0.000 0.514 218 L N 3.053 124.192 121.223 -0.140 0.000 2.056 218 L HA -0.057 4.293 4.340 0.016 0.000 0.207 218 L C 2.462 179.079 176.870 -0.422 0.000 1.078 218 L CA 1.616 56.334 54.840 -0.204 0.000 0.749 218 L CB -0.414 41.526 42.059 -0.198 0.000 0.901 218 L HN 0.869 nan 8.230 nan 0.000 0.433 219 E N 1.344 121.252 120.200 -0.486 0.000 2.511 219 E HA -0.111 4.248 4.350 0.016 0.000 0.196 219 E C 0.526 176.901 176.600 -0.374 0.000 1.066 219 E CA -0.413 55.517 56.400 -0.782 0.000 0.871 219 E CB -0.105 29.289 29.700 -0.511 0.000 0.863 219 E HN 0.477 nan 8.360 nan 0.000 0.520 220 R N 1.014 121.412 120.500 -0.169 0.000 2.570 220 R HA 0.091 4.440 4.340 0.016 0.000 0.277 220 R C 0.946 177.306 176.300 0.100 0.000 1.039 220 R CA 0.353 56.435 56.100 -0.031 0.000 1.065 220 R CB 0.930 31.217 30.300 -0.021 0.000 0.964 220 R HN 0.084 nan 8.270 nan 0.000 0.428 221 V N -0.631 119.317 119.914 0.057 0.000 3.604 221 V HA 0.465 4.595 4.120 0.016 0.000 0.277 221 V C 1.042 177.151 176.094 0.026 0.000 1.399 221 V CA 0.638 62.993 62.300 0.093 0.000 1.034 221 V CB 0.381 32.230 31.823 0.044 0.000 0.824 221 V HN 1.071 nan 8.190 nan 0.000 0.439 222 G N -0.191 108.567 108.800 -0.070 0.000 2.380 222 G HA2 -0.180 3.789 3.960 0.016 0.000 0.197 222 G HA3 -0.180 3.789 3.960 0.016 0.000 0.197 222 G C 0.158 175.015 174.900 -0.071 0.000 1.001 222 G CA 0.138 45.248 45.100 0.017 0.000 0.668 222 G HN 0.740 nan 8.290 nan 0.000 0.483 223 H N 3.602 122.385 119.070 -0.478 0.000 3.004 223 H HA 0.213 4.778 4.556 0.016 0.000 0.316 223 H C -0.478 174.783 175.328 -0.110 0.000 1.014 223 H CA -0.028 55.842 56.048 -0.297 0.000 1.454 223 H CB 1.736 31.240 29.762 -0.431 0.000 1.472 223 H HN 0.192 nan 8.280 nan 0.000 0.571 224 P HA -0.109 nan 4.420 nan 0.000 0.218 224 P C 0.695 178.065 177.300 0.117 0.000 1.148 224 P CA 1.298 64.414 63.100 0.026 0.000 0.822 224 P CB 0.219 31.896 31.700 -0.038 0.000 0.784 225 T N -3.952 110.790 114.554 0.313 0.000 3.293 225 T HA 0.179 4.539 4.350 0.016 0.000 0.276 225 T C 0.469 175.192 174.700 0.038 0.000 1.003 225 T CA -0.585 61.607 62.100 0.153 0.000 0.916 225 T CB -0.450 68.498 68.868 0.134 0.000 1.134 225 T HN 0.048 nan 8.240 nan 0.000 0.530 226 Q N 2.198 122.014 119.800 0.026 0.000 2.286 226 Q HA 0.092 4.441 4.340 0.016 0.000 0.290 226 Q C -0.377 175.588 176.000 -0.059 0.000 1.049 226 Q CA 0.174 55.919 55.803 -0.097 0.000 0.923 226 Q CB 0.509 29.200 28.738 -0.078 0.000 1.183 226 Q HN 0.230 nan 8.270 nan 0.000 0.383 227 K N 5.513 125.847 120.400 -0.109 0.000 2.110 227 K HA 0.436 4.766 4.320 0.016 0.000 0.263 227 K C -2.383 174.183 176.600 -0.057 0.000 0.975 227 K CA -1.888 54.363 56.287 -0.060 0.000 0.895 227 K CB 1.163 33.518 32.500 -0.241 0.000 1.060 227 K HN 0.565 nan 8.250 nan 0.000 0.448 228 P HA 0.058 nan 4.420 nan 0.000 0.275 228 P C 0.165 177.411 177.300 -0.089 0.000 1.227 228 P CA -0.019 63.058 63.100 -0.038 0.000 0.781 228 P CB 0.942 32.659 31.700 0.029 0.000 0.906 229 A N 4.048 126.812 122.820 -0.093 0.000 1.986 229 A HA -0.182 4.148 4.320 0.016 0.000 0.220 229 A C 2.251 179.772 177.584 -0.106 0.000 1.171 229 A CA 2.222 54.200 52.037 -0.098 0.000 0.640 229 A CB -1.509 17.429 19.000 -0.103 0.000 0.811 229 A HN 0.602 nan 8.150 nan 0.000 0.451 230 A N -0.702 122.053 122.820 -0.109 0.000 1.892 230 A HA -0.088 4.241 4.320 0.016 0.000 0.218 230 A C 2.377 179.857 177.584 -0.173 0.000 1.188 230 A CA 2.011 53.969 52.037 -0.131 0.000 0.631 230 A CB -1.128 17.809 19.000 -0.104 0.000 0.822 230 A HN 0.891 nan 8.150 nan 0.000 0.447 231 V N 0.360 120.162 119.914 -0.187 0.000 2.307 231 V HA -0.171 3.958 4.120 0.016 0.000 0.245 231 V C 2.218 178.290 176.094 -0.037 0.000 1.045 231 V CA 2.007 64.200 62.300 -0.179 0.000 1.024 231 V CB -0.474 31.125 31.823 -0.373 0.000 0.651 231 V HN 0.507 nan 8.190 nan 0.000 0.449 232 I N 0.193 120.750 120.570 -0.021 0.000 2.286 232 I HA -0.202 3.977 4.170 0.016 0.000 0.248 232 I C 2.512 178.608 176.117 -0.035 0.000 1.115 232 I CA 1.685 62.998 61.300 0.022 0.000 1.392 232 I CB -1.613 36.377 38.000 -0.016 0.000 1.065 232 I HN 0.470 nan 8.210 nan 0.000 0.418 233 E N 0.538 120.686 120.200 -0.087 0.000 2.085 233 E HA -0.260 4.100 4.350 0.016 0.000 0.194 233 E C 2.361 178.875 176.600 -0.144 0.000 0.994 233 E CA 1.270 57.604 56.400 -0.110 0.000 0.801 233 E CB -0.159 29.464 29.700 -0.128 0.000 0.743 233 E HN 0.361 nan 8.360 nan 0.000 0.453 234 R N 0.694 121.065 120.500 -0.215 0.000 2.096 234 R HA -0.122 4.227 4.340 0.016 0.000 0.235 234 R C 2.274 178.458 176.300 -0.194 0.000 1.127 234 R CA 0.919 56.825 56.100 -0.323 0.000 0.968 234 R CB -0.101 29.784 30.300 -0.693 0.000 0.861 234 R HN 0.151 nan 8.270 nan 0.000 0.440 235 L N -0.106 121.075 121.223 -0.069 0.000 2.056 235 L HA -0.137 4.213 4.340 0.016 0.000 0.207 235 L C 2.377 179.215 176.870 -0.053 0.000 1.078 235 L CA 0.869 55.700 54.840 -0.015 0.000 0.749 235 L CB -0.287 41.804 42.059 0.054 0.000 0.901 235 L HN 0.078 nan 8.230 nan 0.000 0.433 236 V N -0.153 119.735 119.914 -0.042 0.000 2.358 236 V HA -0.251 3.879 4.120 0.016 0.000 0.246 236 V C 2.573 178.648 176.094 -0.031 0.000 1.047 236 V CA 1.688 63.969 62.300 -0.032 0.000 1.035 236 V CB -0.588 31.215 31.823 -0.033 0.000 0.658 236 V HN 0.407 nan 8.190 nan 0.000 0.452 237 R N 0.120 120.581 120.500 -0.065 0.000 2.092 237 R HA -0.022 4.328 4.340 0.016 0.000 0.231 237 R C 2.292 178.552 176.300 -0.067 0.000 1.119 237 R CA 1.417 57.480 56.100 -0.063 0.000 0.970 237 R CB -0.422 29.812 30.300 -0.110 0.000 0.864 237 R HN 0.525 nan 8.270 nan 0.000 0.440 238 A N 0.445 123.182 122.820 -0.138 0.000 2.030 238 A HA 0.091 4.421 4.320 0.016 0.000 0.215 238 A C 1.727 179.241 177.584 -0.116 0.000 1.164 238 A CA 0.569 52.452 52.037 -0.258 0.000 0.697 238 A CB 0.138 18.946 19.000 -0.320 0.000 0.827 238 A HN 0.147 nan 8.150 nan 0.000 0.457 239 L N 0.167 121.386 121.223 -0.008 0.000 2.728 239 L HA 0.211 4.560 4.340 0.016 0.000 0.238 239 L C 0.380 177.432 176.870 0.303 0.000 1.143 239 L CA 0.284 55.191 54.840 0.112 0.000 0.937 239 L CB 0.063 42.048 42.059 -0.123 0.000 1.225 239 L HN 0.414 nan 8.230 nan 0.000 0.507 240 S N -1.496 114.378 115.700 0.290 0.000 2.556 240 S HA 0.506 4.985 4.470 0.016 0.000 0.271 240 S C -0.764 173.804 174.600 -0.052 0.000 1.135 240 S CA -0.897 57.336 58.200 0.055 0.000 0.858 240 S CB 1.493 64.640 63.200 -0.089 0.000 1.114 240 S HN 0.307 nan 8.310 nan 0.000 0.468 241 H N -0.785 118.042 119.070 -0.405 0.000 2.496 241 H HA 0.756 5.320 4.556 0.013 0.000 0.342 241 H C -3.138 172.087 175.328 -0.173 0.000 1.170 241 H CA -2.324 53.468 56.048 -0.427 0.000 1.274 241 H CB -0.507 28.768 29.762 -0.812 0.000 1.538 241 H HN 0.324 nan 8.280 nan 0.000 0.542 242 P HA 0.023 nan 4.420 nan 0.000 0.266 242 P C 0.967 178.278 177.300 0.019 0.000 1.195 242 P CA 1.873 64.978 63.100 0.010 0.000 0.768 242 P CB 0.636 32.357 31.700 0.035 0.000 0.838 243 G N 1.548 110.343 108.800 -0.008 0.000 2.212 243 G HA2 -0.260 3.709 3.960 0.016 0.000 0.266 243 G HA3 -0.260 3.709 3.960 0.016 0.000 0.266 243 G C 0.461 175.333 174.900 -0.046 0.000 0.978 243 G CA 0.451 45.549 45.100 -0.003 0.000 0.632 243 G HN 0.798 nan 8.290 nan 0.000 0.537 244 S N -0.462 115.139 115.700 -0.165 0.000 2.645 244 S HA 0.671 5.151 4.470 0.016 0.000 0.266 244 S C 0.167 174.669 174.600 -0.164 0.000 1.258 244 S CA 0.502 58.540 58.200 -0.270 0.000 0.990 244 S CB 1.651 64.366 63.200 -0.808 0.000 0.967 244 S HN 0.577 nan 8.310 nan 0.000 0.556 245 T N 1.627 116.106 114.554 -0.125 0.000 2.767 245 T HA 0.491 4.850 4.350 0.016 0.000 0.288 245 T C -0.512 174.154 174.700 -0.058 0.000 0.963 245 T CA -0.544 61.512 62.100 -0.073 0.000 1.019 245 T CB 0.833 69.673 68.868 -0.046 0.000 0.923 245 T HN 0.515 nan 8.240 nan 0.000 0.468 246 V N 4.957 124.854 119.914 -0.029 0.000 2.398 246 V HA 0.505 4.634 4.120 0.016 0.000 0.286 246 V C -0.291 175.803 176.094 -0.000 0.000 1.026 246 V CA -0.849 61.445 62.300 -0.009 0.000 0.868 246 V CB 1.363 33.191 31.823 0.007 0.000 0.982 246 V HN 0.669 nan 8.190 nan 0.000 0.443 247 L N 4.336 125.549 121.223 -0.016 0.000 2.329 247 L HA 0.795 5.144 4.340 0.016 0.000 0.279 247 L C -0.852 175.954 176.870 -0.107 0.000 1.014 247 L CA 0.218 55.035 54.840 -0.037 0.000 0.814 247 L CB 1.872 43.922 42.059 -0.016 0.000 1.257 247 L HN 0.673 nan 8.230 nan 0.000 0.424 248 D N 3.560 123.877 120.400 -0.137 0.000 2.386 248 D HA 0.205 4.854 4.640 0.016 0.000 0.247 248 D C -0.266 175.845 176.300 -0.316 0.000 1.336 248 D CA -0.282 53.546 54.000 -0.288 0.000 0.976 248 D CB 0.656 41.374 40.800 -0.136 0.000 1.257 248 D HN 0.417 nan 8.370 nan 0.000 0.570 249 F N 1.485 121.210 119.950 -0.375 0.000 2.732 249 F HA 0.430 4.966 4.527 0.016 0.000 0.303 249 F C 0.097 175.452 175.800 -0.741 0.000 1.110 249 F CA -0.605 57.054 58.000 -0.569 0.000 1.355 249 F CB -0.206 38.382 39.000 -0.687 0.000 1.081 249 F HN 0.004 nan 8.300 nan 0.000 0.565 250 F N 0.207 119.991 119.950 -0.277 0.000 2.677 250 F HA 0.602 5.138 4.527 0.016 0.000 0.388 250 F C 1.573 177.212 175.800 -0.267 0.000 1.400 250 F CA -1.245 56.613 58.000 -0.236 0.000 1.162 250 F CB -0.082 38.761 39.000 -0.263 0.000 1.135 250 F HN 0.067 nan 8.300 nan 0.000 0.516 251 A N 0.354 123.052 122.820 -0.204 0.000 1.997 251 A HA 0.091 4.420 4.320 0.016 0.000 0.221 251 A C 2.430 179.958 177.584 -0.094 0.000 1.172 251 A CA 2.093 54.021 52.037 -0.182 0.000 0.645 251 A CB -1.084 17.754 19.000 -0.270 0.000 0.813 251 A HN 0.865 nan 8.150 nan 0.000 0.454 252 G N -0.940 107.802 108.800 -0.096 0.000 3.024 252 G HA2 -0.474 3.496 3.960 0.016 0.000 0.339 252 G HA3 -0.474 3.496 3.960 0.016 0.000 0.339 252 G C 1.650 176.660 174.900 0.183 0.000 1.200 252 G CA 2.326 47.365 45.100 -0.102 0.000 0.968 252 G HN 1.769 nan 8.290 nan 0.000 0.593 253 S N 1.055 116.674 115.700 -0.136 0.000 2.527 253 S HA 0.390 4.870 4.470 0.016 0.000 0.222 253 S C 2.328 177.041 174.600 0.189 0.000 0.985 253 S CA 1.432 59.625 58.200 -0.012 0.000 0.921 253 S CB 0.245 63.328 63.200 -0.194 0.000 0.772 253 S HN 2.787 nan 8.310 nan 0.000 0.529 254 G N 0.573 109.540 108.800 0.279 0.000 2.143 254 G HA2 -0.303 3.667 3.960 0.016 0.000 0.249 254 G HA3 -0.303 3.667 3.960 0.016 0.000 0.249 254 G C 0.705 175.620 174.900 0.025 0.000 0.981 254 G CA 0.382 45.663 45.100 0.302 0.000 0.665 254 G HN 0.977 nan 8.290 nan 0.000 0.528 255 V N 0.475 120.382 119.914 -0.012 0.000 2.453 255 V HA -0.178 3.951 4.120 0.016 0.000 0.252 255 V C 2.698 178.754 176.094 -0.064 0.000 1.068 255 V CA 3.537 65.803 62.300 -0.057 0.000 1.070 255 V CB -0.575 31.201 31.823 -0.078 0.000 0.664 255 V HN 0.553 nan 8.190 nan 0.000 0.461 256 T N 0.538 115.074 114.554 -0.031 0.000 2.746 256 T HA -0.134 4.225 4.350 0.016 0.000 0.267 256 T C 2.011 176.702 174.700 -0.016 0.000 1.039 256 T CA 1.723 63.814 62.100 -0.015 0.000 1.142 256 T CB -0.549 68.325 68.868 0.011 0.000 0.866 256 T HN 0.721 nan 8.240 nan 0.000 0.444 257 A N 1.511 124.323 122.820 -0.014 0.000 1.902 257 A HA -0.095 4.235 4.320 0.016 0.000 0.217 257 A C 2.311 179.741 177.584 -0.257 0.000 1.181 257 A CA 1.589 53.586 52.037 -0.067 0.000 0.623 257 A CB -0.576 18.356 19.000 -0.113 0.000 0.818 257 A HN 0.375 nan 8.150 nan 0.000 0.443 258 R N -0.395 119.945 120.500 -0.267 0.000 2.083 258 R HA -0.120 4.229 4.340 0.016 0.000 0.237 258 R C 2.008 178.182 176.300 -0.210 0.000 1.137 258 R CA 1.903 57.845 56.100 -0.263 0.000 0.951 258 R CB -0.424 29.779 30.300 -0.160 0.000 0.851 258 R HN 0.347 nan 8.270 nan 0.000 0.434 259 V N 0.867 120.697 119.914 -0.140 0.000 2.343 259 V HA -0.223 3.907 4.120 0.016 0.000 0.247 259 V C 2.492 178.529 176.094 -0.095 0.000 1.051 259 V CA 1.861 64.096 62.300 -0.107 0.000 1.036 259 V CB -0.744 31.033 31.823 -0.076 0.000 0.654 259 V HN 0.512 nan 8.190 nan 0.000 0.451 260 A N 0.085 122.865 122.820 -0.067 0.000 1.883 260 A HA -0.210 4.119 4.320 0.016 0.000 0.217 260 A C 2.185 179.768 177.584 -0.003 0.000 1.186 260 A CA 2.126 54.170 52.037 0.013 0.000 0.624 260 A CB -0.585 18.496 19.000 0.134 0.000 0.822 260 A HN 0.508 nan 8.150 nan 0.000 0.444 261 I N -0.628 119.810 120.570 -0.220 0.000 2.179 261 I HA -0.330 3.849 4.170 0.016 0.000 0.242 261 I C 2.772 178.747 176.117 -0.237 0.000 1.088 261 I CA 1.717 62.787 61.300 -0.383 0.000 1.357 261 I CB -0.491 36.992 38.000 -0.863 0.000 1.051 261 I HN 0.440 nan 8.210 nan 0.000 0.409 262 Q N 0.206 119.877 119.800 -0.215 0.000 2.226 262 Q HA -0.171 4.179 4.340 0.016 0.000 0.204 262 Q C 1.530 177.483 176.000 -0.079 0.000 0.975 262 Q CA 0.952 56.672 55.803 -0.139 0.000 0.866 262 Q CB 0.061 28.724 28.738 -0.126 0.000 0.915 262 Q HN 0.433 nan 8.270 nan 0.000 0.440 263 E N -0.956 119.206 120.200 -0.063 0.000 2.474 263 E HA 0.088 4.448 4.350 0.016 0.000 0.195 263 E C 0.790 177.385 176.600 -0.009 0.000 1.039 263 E CA 0.534 56.913 56.400 -0.036 0.000 0.881 263 E CB 0.958 30.635 29.700 -0.039 0.000 0.970 263 E HN 0.430 nan 8.360 nan 0.000 0.486 264 G N 2.016 110.822 108.800 0.010 0.000 2.149 264 G HA2 -0.285 3.685 3.960 0.016 0.000 0.235 264 G HA3 -0.285 3.685 3.960 0.016 0.000 0.235 264 G C 0.179 175.103 174.900 0.039 0.000 1.018 264 G CA 0.198 45.321 45.100 0.038 0.000 0.728 264 G HN 0.104 nan 8.290 nan 0.000 0.508 265 R N -0.159 120.373 120.500 0.053 0.000 2.828 265 R HA 0.672 5.022 4.340 0.016 0.000 0.264 265 R C 0.295 176.626 176.300 0.052 0.000 1.022 265 R CA -0.843 55.270 56.100 0.023 0.000 1.021 265 R CB 0.468 30.766 30.300 -0.003 0.000 1.163 265 R HN 0.198 nan 8.270 nan 0.000 0.494 266 N N -0.538 118.131 118.700 -0.052 0.000 2.476 266 N HA 0.473 5.223 4.740 0.016 0.000 0.275 266 N C -0.880 174.582 175.510 -0.081 0.000 1.190 266 N CA -0.303 52.627 53.050 -0.199 0.000 0.977 266 N CB 1.652 40.047 38.487 -0.154 0.000 1.200 266 N HN 0.628 nan 8.380 nan 0.000 0.515 267 S N -0.689 114.962 115.700 -0.083 0.000 2.547 267 S HA 0.647 5.127 4.470 0.016 0.000 0.270 267 S C -1.185 173.511 174.600 0.159 0.000 1.150 267 S CA -0.878 57.397 58.200 0.125 0.000 0.850 267 S CB 0.935 64.321 63.200 0.310 0.000 1.118 267 S HN 0.381 nan 8.310 nan 0.000 0.461 268 I N 1.342 121.988 120.570 0.125 0.000 2.468 268 I HA 0.444 4.623 4.170 0.016 0.000 0.285 268 I C -1.154 175.049 176.117 0.143 0.000 1.039 268 I CA -0.481 60.890 61.300 0.118 0.000 1.074 268 I CB 1.676 39.608 38.000 -0.112 0.000 1.228 268 I HN 0.727 nan 8.210 nan 0.000 0.436 269 C N 4.128 123.607 119.300 0.299 0.000 2.364 269 C HA 0.781 5.251 4.460 0.016 0.000 0.324 269 C C 0.348 175.514 174.990 0.293 0.000 1.234 269 C CA -0.482 58.721 59.018 0.308 0.000 1.417 269 C CB 1.268 29.358 27.740 0.584 0.000 2.101 269 C HN 0.815 nan 8.230 nan 0.000 0.466 270 T N -0.360 114.180 114.554 -0.023 0.000 2.903 270 T HA 0.759 5.119 4.350 0.016 0.000 0.299 270 T C -1.652 172.766 174.700 -0.470 0.000 1.093 270 T CA -0.403 61.615 62.100 -0.136 0.000 1.002 270 T CB 2.246 71.159 68.868 0.075 0.000 1.127 270 T HN 0.686 nan 8.240 nan 0.000 0.488 271 D N -0.155 119.939 120.400 -0.510 0.000 2.655 271 D HA 0.501 5.150 4.640 0.016 0.000 0.229 271 D C 0.709 176.991 176.300 -0.031 0.000 1.229 271 D CA -0.536 53.270 54.000 -0.324 0.000 0.807 271 D CB 2.450 42.910 40.800 -0.567 0.000 1.514 271 D HN 0.677 nan 8.370 nan 0.000 0.444 272 A N 1.633 124.494 122.820 0.068 0.000 2.067 272 A HA 0.342 4.672 4.320 0.016 0.000 0.217 272 A C 1.039 178.692 177.584 0.115 0.000 1.156 272 A CA 1.118 53.215 52.037 0.100 0.000 0.683 272 A CB -0.136 18.935 19.000 0.117 0.000 0.808 272 A HN 0.514 nan 8.150 nan 0.000 0.455 273 A N 0.430 123.336 122.820 0.143 0.000 2.354 273 A HA 0.541 4.871 4.320 0.016 0.000 0.281 273 A C -1.185 176.507 177.584 0.181 0.000 1.174 273 A CA -1.266 50.861 52.037 0.150 0.000 0.828 273 A CB 0.210 19.311 19.000 0.169 0.000 1.099 273 A HN 0.154 nan 8.150 nan 0.000 0.516 274 P HA -0.195 nan 4.420 nan 0.000 0.217 274 P C 1.533 178.872 177.300 0.065 0.000 1.151 274 P CA 1.192 64.350 63.100 0.096 0.000 0.849 274 P CB 0.148 31.876 31.700 0.047 0.000 0.787 275 V N -1.022 118.894 119.914 0.005 0.000 2.828 275 V HA -0.236 3.894 4.120 0.016 0.000 0.260 275 V C 1.917 177.867 176.094 -0.239 0.000 1.101 275 V CA 1.368 63.561 62.300 -0.178 0.000 1.123 275 V CB -1.415 30.253 31.823 -0.259 0.000 0.704 275 V HN -0.017 nan 8.190 nan 0.000 0.493 276 F N 1.761 121.681 119.950 -0.050 0.000 2.120 276 F HA -0.226 4.310 4.527 0.015 0.000 0.300 276 F C 2.268 178.135 175.800 0.110 0.000 1.095 276 F CA 2.492 60.568 58.000 0.127 0.000 1.249 276 F CB -0.568 38.556 39.000 0.206 0.000 0.995 276 F HN 0.197 nan 8.300 nan 0.000 0.480 277 K N 0.324 120.623 120.400 -0.168 0.000 2.063 277 K HA -0.235 4.095 4.320 0.016 0.000 0.208 277 K C 2.014 178.479 176.600 -0.225 0.000 1.048 277 K CA 2.053 58.206 56.287 -0.224 0.000 0.928 277 K CB -0.267 32.236 32.500 0.005 0.000 0.713 277 K HN 0.448 nan 8.250 nan 0.000 0.442 278 E N -0.736 119.336 120.200 -0.214 0.000 2.077 278 E HA -0.191 4.168 4.350 0.016 0.000 0.193 278 E C 1.934 178.475 176.600 -0.099 0.000 0.989 278 E CA 1.266 57.554 56.400 -0.187 0.000 0.800 278 E CB -0.102 29.444 29.700 -0.255 0.000 0.746 278 E HN 0.359 nan 8.360 nan 0.000 0.452 279 Y N -0.599 119.663 120.300 -0.062 0.000 2.200 279 Y HA -0.213 4.346 4.550 0.015 0.000 0.290 279 Y C 2.171 177.978 175.900 -0.154 0.000 1.137 279 Y CA 0.725 58.800 58.100 -0.041 0.000 1.163 279 Y CB -1.088 37.436 38.460 0.106 0.000 0.988 279 Y HN 0.147 nan 8.280 nan 0.000 0.518 280 Y N 1.205 121.330 120.300 -0.292 0.000 2.128 280 Y HA -0.323 4.236 4.550 0.015 0.000 0.284 280 Y C 2.389 178.048 175.900 -0.402 0.000 1.154 280 Y CA 2.115 59.932 58.100 -0.470 0.000 1.149 280 Y CB -0.444 37.434 38.460 -0.970 0.000 0.976 280 Y HN 0.186 nan 8.280 nan 0.000 0.505 281 Q N -0.175 119.529 119.800 -0.160 0.000 2.181 281 Q HA -0.244 4.105 4.340 0.016 0.000 0.205 281 Q C 2.268 178.122 176.000 -0.243 0.000 0.980 281 Q CA 1.791 57.495 55.803 -0.165 0.000 0.862 281 Q CB -0.197 28.468 28.738 -0.123 0.000 0.905 281 Q HN 0.443 nan 8.270 nan 0.000 0.429 282 K N 0.277 120.525 120.400 -0.253 0.000 2.057 282 K HA -0.153 4.176 4.320 0.016 0.000 0.206 282 K C 2.172 178.281 176.600 -0.818 0.000 1.050 282 K CA 0.874 56.902 56.287 -0.432 0.000 0.935 282 K CB 0.228 32.594 32.500 -0.224 0.000 0.715 282 K HN 0.078 nan 8.250 nan 0.000 0.439 283 Q N 0.718 120.210 119.800 -0.514 0.000 2.112 283 Q HA -0.188 4.162 4.340 0.016 0.000 0.206 283 Q C 2.163 177.916 176.000 -0.412 0.000 0.987 283 Q CA 1.378 56.949 55.803 -0.386 0.000 0.858 283 Q CB -0.269 28.284 28.738 -0.308 0.000 0.905 283 Q HN 0.408 nan 8.270 nan 0.000 0.420 284 L N 0.521 121.497 121.223 -0.412 0.000 2.083 284 L HA -0.171 4.178 4.340 0.016 0.000 0.209 284 L C 2.612 179.354 176.870 -0.214 0.000 1.083 284 L CA 1.733 56.413 54.840 -0.266 0.000 0.752 284 L CB -1.157 40.798 42.059 -0.173 0.000 0.899 284 L HN 0.336 nan 8.230 nan 0.000 0.433 285 T N -2.553 111.798 114.554 -0.338 0.000 2.929 285 T HA -0.163 4.197 4.350 0.016 0.000 0.271 285 T C 1.460 176.081 174.700 -0.132 0.000 1.085 285 T CA 0.888 62.838 62.100 -0.250 0.000 1.125 285 T CB -0.477 68.210 68.868 -0.303 0.000 0.874 285 T HN 0.114 nan 8.240 nan 0.000 0.494 286 F N 1.400 121.309 119.950 -0.068 0.000 2.604 286 F HA 0.432 4.967 4.527 0.013 0.000 0.298 286 F C 1.250 177.005 175.800 -0.075 0.000 1.131 286 F CA -1.035 56.923 58.000 -0.070 0.000 1.457 286 F CB -0.868 38.080 39.000 -0.088 0.000 1.095 286 F HN 0.193 nan 8.300 nan 0.000 0.574 298 S N 4.005 119.823 115.700 0.197 0.000 2.530 298 S HA 0.731 5.211 4.470 0.016 0.000 0.322 298 S C -1.535 173.227 174.600 0.270 0.000 1.085 298 S CA -0.442 57.846 58.200 0.146 0.000 1.096 298 S CB 0.493 63.739 63.200 0.076 0.000 0.988 298 S HN 0.457 nan 8.310 nan 0.000 0.466 299 Y N 1.072 121.422 120.300 0.084 0.000 2.592 299 Y HA 0.689 5.243 4.550 0.005 0.000 0.334 299 Y C -1.059 174.928 175.900 0.144 0.000 1.136 299 Y CA -1.132 57.057 58.100 0.149 0.000 1.042 299 Y CB 0.815 39.395 38.460 0.200 0.000 1.325 299 Y HN 0.520 nan 8.280 nan 0.000 0.457 300 E N 2.901 123.256 120.200 0.258 0.000 2.210 300 E HA 0.566 4.926 4.350 0.016 0.000 0.266 300 E C -1.503 175.284 176.600 0.312 0.000 0.883 300 E CA -0.926 55.565 56.400 0.152 0.000 0.761 300 E CB 1.369 31.124 29.700 0.092 0.000 1.156 300 E HN 0.653 nan 8.360 nan 0.000 0.412 301 I N 4.416 125.144 120.570 0.263 0.000 2.359 301 I HA 0.330 4.509 4.170 0.016 0.000 0.294 301 I C -0.462 175.808 176.117 0.254 0.000 0.987 301 I CA -0.794 60.716 61.300 0.351 0.000 1.225 301 I CB 1.250 39.464 38.000 0.357 0.000 1.366 301 I HN 0.313 nan 8.210 nan 0.000 0.466 302 V N 5.726 125.793 119.914 0.256 0.000 2.577 302 V HA 0.349 4.478 4.120 0.016 0.000 0.303 302 V C 0.013 176.097 176.094 -0.017 0.000 1.042 302 V CA -0.850 61.517 62.300 0.113 0.000 0.872 302 V CB 2.255 34.118 31.823 0.066 0.000 0.998 302 V HN 0.727 nan 8.190 nan 0.000 0.423 303 E N 2.649 122.737 120.200 -0.187 0.000 2.313 303 E HA 0.634 4.994 4.350 0.016 0.000 0.272 303 E C 0.142 176.504 176.600 -0.398 0.000 1.038 303 E CA 0.384 56.418 56.400 -0.611 0.000 0.863 303 E CB 1.636 30.982 29.700 -0.590 0.000 1.060 303 E HN 1.217 nan 8.360 nan 0.000 0.402 304 G N 1.665 110.193 108.800 -0.454 0.000 3.367 304 G HA2 -0.007 3.962 3.960 0.016 0.000 0.686 304 G HA3 -0.007 3.962 3.960 0.016 0.000 0.686 304 G C 0.293 174.914 174.900 -0.465 0.000 1.146 304 G CA -0.239 44.649 45.100 -0.353 0.000 0.913 304 G HN 0.667 nan 8.290 nan 0.000 0.554 305 A N 1.595 124.057 122.820 -0.596 0.000 2.019 305 A HA 0.310 4.639 4.320 0.016 0.000 0.219 305 A C 2.759 179.707 177.584 -1.060 0.000 1.164 305 A CA 2.558 53.826 52.037 -1.281 0.000 0.644 305 A CB -0.373 18.155 19.000 -0.786 0.000 0.805 305 A HN 2.458 nan 8.150 nan 0.000 0.449 306 A N -0.186 122.327 122.820 -0.511 0.000 2.172 306 A HA -0.073 4.256 4.320 0.016 0.000 0.216 306 A C 1.347 178.792 177.584 -0.233 0.000 1.154 306 A CA 1.171 53.027 52.037 -0.302 0.000 0.701 306 A CB -0.321 18.566 19.000 -0.189 0.000 0.789 306 A HN 0.545 nan 8.150 nan 0.000 0.465 307 N N -0.967 117.570 118.700 -0.272 0.000 2.238 307 N HA 0.126 4.875 4.740 0.016 0.000 0.222 307 N C 0.192 175.713 175.510 0.019 0.000 1.133 307 N CA -0.136 52.850 53.050 -0.108 0.000 0.854 307 N CB 0.073 38.509 38.487 -0.086 0.000 1.041 307 N HN 0.284 nan 8.380 nan 0.000 0.510 308 F N 1.861 121.801 119.950 -0.017 0.000 2.154 308 F HA -0.087 4.449 4.527 0.014 0.000 0.301 308 F C 2.578 178.377 175.800 -0.002 0.000 1.087 308 F CA 0.857 58.855 58.000 -0.004 0.000 1.274 308 F CB -1.183 37.815 39.000 -0.004 0.000 1.009 308 F HN 0.133 nan 8.300 nan 0.000 0.485 309 G N -0.450 108.462 108.800 0.188 0.000 2.475 309 G HA2 -0.243 3.726 3.960 0.016 0.000 0.220 309 G HA3 -0.243 3.726 3.960 0.016 0.000 0.220 309 G C 1.940 176.883 174.900 0.071 0.000 1.125 309 G CA 1.071 46.232 45.100 0.102 0.000 0.755 309 G HN 0.501 nan 8.290 nan 0.000 0.565 310 A N 0.848 123.709 122.820 0.069 0.000 1.986 310 A HA 0.198 4.528 4.320 0.016 0.000 0.220 310 A C 2.641 180.245 177.584 0.033 0.000 1.171 310 A CA 2.366 54.430 52.037 0.046 0.000 0.640 310 A CB -0.495 18.533 19.000 0.047 0.000 0.811 310 A HN 0.920 nan 8.150 nan 0.000 0.451 311 A N -1.282 121.567 122.820 0.049 0.000 2.238 311 A HA 0.426 4.755 4.320 0.016 0.000 0.210 311 A C 1.838 179.420 177.584 -0.003 0.000 1.179 311 A CA 0.384 52.423 52.037 0.003 0.000 0.827 311 A CB -0.226 18.787 19.000 0.020 0.000 0.856 311 A HN 0.426 nan 8.150 nan 0.000 0.488 312 L N -0.607 120.629 121.223 0.021 0.000 2.307 312 L HA 0.033 4.382 4.340 0.016 0.000 0.211 312 L C 1.452 178.329 176.870 0.011 0.000 1.099 312 L CA 0.146 54.993 54.840 0.012 0.000 0.816 312 L CB -0.290 41.785 42.059 0.026 0.000 0.952 312 L HN 0.550 nan 8.230 nan 0.000 0.455 313 Q N 1.412 121.220 119.800 0.013 0.000 2.300 313 Q HA 0.047 4.397 4.340 0.016 0.000 0.280 313 Q C 0.043 176.047 176.000 0.007 0.000 1.033 313 Q CA -0.182 55.628 55.803 0.012 0.000 0.903 313 Q CB 0.815 29.561 28.738 0.013 0.000 1.195 313 Q HN 0.136 nan 8.270 nan 0.000 0.386 314 R N 0.000 120.508 120.500 0.013 0.000 2.786 314 R HA 0.000 4.349 4.340 0.016 0.000 0.208 314 R CA 0.000 56.111 56.100 0.018 0.000 0.921 314 R CB 0.000 30.316 30.300 0.027 0.000 0.687 314 R HN 0.000 nan 8.270 nan 0.000 0.535