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 1nw7_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 FLQXXXXXXX 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 0.015 0.000 0.244 36 G C 0.000 174.936 174.900 0.060 0.000 0.946 36 G CA 0.000 45.125 45.100 0.041 0.000 0.502 37 T N 1.966 116.556 114.554 0.060 0.000 2.806 37 T HA 0.558 4.917 4.350 0.015 0.000 0.290 37 T C 0.755 175.509 174.700 0.090 0.000 0.966 37 T CA 0.669 62.821 62.100 0.088 0.000 1.060 37 T CB 0.892 69.800 68.868 0.066 0.000 0.927 37 T HN 0.436 nan 8.240 nan 0.000 0.485 38 T N 3.391 118.034 114.554 0.149 0.000 2.934 38 T HA 0.705 5.063 4.350 0.015 0.000 0.283 38 T C -0.355 174.368 174.700 0.039 0.000 1.005 38 T CA -1.166 60.986 62.100 0.087 0.000 1.041 38 T CB 0.874 69.847 68.868 0.174 0.000 1.042 38 T HN 0.473 nan 8.240 nan 0.000 0.505 39 R N 1.156 121.534 120.500 -0.203 0.000 2.637 39 R HA 0.452 4.801 4.340 0.015 0.000 0.291 39 R C -0.720 175.271 176.300 -0.514 0.000 0.963 39 R CA -0.715 55.287 56.100 -0.162 0.000 0.901 39 R CB 1.088 31.358 30.300 -0.050 0.000 1.160 39 R HN 0.816 nan 8.270 nan 0.000 0.457 40 H N 1.004 120.195 119.070 0.203 0.000 2.924 40 H HA 0.356 4.919 4.556 0.011 0.000 0.333 40 H C -0.669 174.836 175.328 0.295 0.000 0.979 40 H CA -0.576 55.626 56.048 0.256 0.000 1.326 40 H CB 2.151 32.091 29.762 0.297 0.000 1.600 40 H HN 0.135 nan 8.280 nan 0.000 0.520 41 V N 4.490 124.612 119.914 0.347 0.000 2.581 41 V HA 0.367 4.496 4.120 0.015 0.000 0.303 41 V C -0.631 175.671 176.094 0.346 0.000 1.041 41 V CA -0.835 61.640 62.300 0.292 0.000 0.907 41 V CB 1.415 33.392 31.823 0.257 0.000 0.994 41 V HN 0.724 nan 8.190 nan 0.000 0.442 42 Y N 1.023 121.323 120.300 0.000 0.000 2.597 42 Y HA 0.939 5.497 4.550 0.014 0.000 0.340 42 Y C -1.155 174.735 175.900 -0.017 0.000 1.097 42 Y CA -1.229 56.835 58.100 -0.061 0.000 1.037 42 Y CB 2.156 40.163 38.460 -0.756 0.000 1.305 42 Y HN 0.573 nan 8.280 nan 0.000 0.463 43 D N -0.124 120.361 120.400 0.143 0.000 2.755 43 D HA 0.356 5.005 4.640 0.015 0.000 0.277 43 D C -1.960 174.484 176.300 0.241 0.000 1.261 43 D CA -0.470 53.536 54.000 0.011 0.000 0.759 43 D CB 2.613 43.347 40.800 -0.109 0.000 1.279 43 D HN 0.555 nan 8.370 nan 0.000 0.420 44 V N 1.616 121.624 119.914 0.158 0.000 2.348 44 V HA 0.548 4.676 4.120 0.015 0.000 0.270 44 V C -0.094 176.048 176.094 0.079 0.000 1.037 44 V CA -0.197 62.202 62.300 0.165 0.000 0.872 44 V CB 0.244 32.159 31.823 0.153 0.000 1.002 44 V HN 0.638 nan 8.190 nan 0.000 0.464 45 C N 2.972 122.308 119.300 0.061 0.000 3.288 45 C HA 0.421 4.890 4.460 0.015 0.000 0.318 45 C C -0.286 174.715 174.990 0.020 0.000 1.356 45 C CA -1.203 57.842 59.018 0.044 0.000 1.359 45 C CB 1.935 29.718 27.740 0.072 0.000 1.688 45 C HN 0.842 nan 8.230 nan 0.000 0.467 46 D N 0.368 120.779 120.400 0.020 0.000 2.341 46 D HA 0.085 4.734 4.640 0.015 0.000 0.245 46 D C 1.372 177.627 176.300 -0.075 0.000 1.106 46 D CA -0.018 53.991 54.000 0.014 0.000 0.905 46 D CB 1.434 42.261 40.800 0.045 0.000 1.202 46 D HN 0.877 nan 8.370 nan 0.000 0.426 47 C N 3.457 122.654 119.300 -0.173 0.000 2.401 47 C HA -0.132 4.337 4.460 0.015 0.000 0.276 47 C C 2.748 177.483 174.990 -0.424 0.000 1.233 47 C CA 0.197 58.946 59.018 -0.448 0.000 1.753 47 C CB -1.499 25.725 27.740 -0.859 0.000 2.029 47 C HN 0.701 nan 8.230 nan 0.000 0.478 48 L N 1.025 122.094 121.223 -0.255 0.000 2.083 48 L HA -0.103 4.246 4.340 0.015 0.000 0.209 48 L C 2.576 179.367 176.870 -0.132 0.000 1.083 48 L CA 1.841 56.564 54.840 -0.195 0.000 0.752 48 L CB -0.795 41.206 42.059 -0.098 0.000 0.899 48 L HN 0.335 nan 8.230 nan 0.000 0.433 49 D N -0.658 119.696 120.400 -0.077 0.000 2.144 49 D HA -0.132 4.517 4.640 0.015 0.000 0.200 49 D C 2.166 178.470 176.300 0.007 0.000 0.978 49 D CA 1.370 55.357 54.000 -0.021 0.000 0.833 49 D CB -0.090 40.715 40.800 0.009 0.000 0.961 49 D HN 0.210 nan 8.370 nan 0.000 0.470 50 T N 1.007 115.543 114.554 -0.030 0.000 2.701 50 T HA -0.042 4.316 4.350 0.015 0.000 0.263 50 T C 2.243 176.849 174.700 -0.156 0.000 1.040 50 T CA 0.516 62.611 62.100 -0.008 0.000 1.147 50 T CB -0.274 68.538 68.868 -0.093 0.000 0.865 50 T HN 0.084 nan 8.240 nan 0.000 0.426 51 L N 0.916 121.989 121.223 -0.251 0.000 2.042 51 L HA -0.115 4.234 4.340 0.015 0.000 0.210 51 L C 2.973 179.760 176.870 -0.139 0.000 1.076 51 L CA 1.239 55.929 54.840 -0.250 0.000 0.749 51 L CB -0.638 41.210 42.059 -0.351 0.000 0.893 51 L HN 0.233 nan 8.230 nan 0.000 0.432 52 A N -0.188 122.574 122.820 -0.096 0.000 2.024 52 A HA -0.203 4.125 4.320 0.015 0.000 0.220 52 A C 2.162 179.743 177.584 -0.006 0.000 1.164 52 A CA 1.544 53.553 52.037 -0.046 0.000 0.643 52 A CB -0.323 18.659 19.000 -0.030 0.000 0.806 52 A HN 0.380 nan 8.150 nan 0.000 0.451 53 K N -0.795 119.625 120.400 0.033 0.000 2.404 53 K HA 0.282 4.610 4.320 0.015 0.000 0.194 53 K C -0.460 176.183 176.600 0.073 0.000 1.023 53 K CA -0.037 56.314 56.287 0.107 0.000 1.094 53 K CB 0.061 32.733 32.500 0.287 0.000 0.841 53 K HN 0.400 nan 8.250 nan 0.000 0.523 54 L N 3.221 124.426 121.223 -0.030 0.000 2.295 54 L HA 0.343 4.692 4.340 0.015 0.000 0.285 54 L C -2.107 174.746 176.870 -0.027 0.000 1.035 54 L CA -2.263 52.543 54.840 -0.057 0.000 0.806 54 L CB 0.995 42.968 42.059 -0.143 0.000 1.214 54 L HN -0.102 nan 8.230 nan 0.000 0.426 55 P HA 0.115 nan 4.420 nan 0.000 0.274 55 P C -1.064 176.234 177.300 -0.003 0.000 1.246 55 P CA -0.591 62.509 63.100 -0.001 0.000 0.795 55 P CB 0.746 32.452 31.700 0.010 0.000 1.006 56 D N 0.646 121.047 120.400 0.001 0.000 2.472 56 D HA -0.013 4.636 4.640 0.015 0.000 0.237 56 D C 0.373 176.683 176.300 0.015 0.000 1.141 56 D CA 0.936 54.940 54.000 0.006 0.000 0.875 56 D CB -0.429 40.376 40.800 0.007 0.000 1.192 56 D HN 0.357 nan 8.370 nan 0.000 0.450 57 D N 0.367 120.781 120.400 0.024 0.000 2.737 57 D HA -0.174 4.475 4.640 0.015 0.000 0.233 57 D C 0.461 176.781 176.300 0.033 0.000 1.155 57 D CA 1.139 55.161 54.000 0.036 0.000 0.667 57 D CB -1.432 39.391 40.800 0.038 0.000 1.060 57 D HN 0.405 nan 8.370 nan 0.000 0.427 58 S N -2.542 113.172 115.700 0.023 0.000 2.523 58 S HA 0.318 4.797 4.470 0.015 0.000 0.217 58 S C 0.557 175.165 174.600 0.013 0.000 0.996 58 S CA -0.344 57.867 58.200 0.017 0.000 0.921 58 S CB 1.225 64.429 63.200 0.007 0.000 0.829 58 S HN 0.086 nan 8.310 nan 0.000 0.495 59 V N 2.340 122.265 119.914 0.019 0.000 2.555 59 V HA 0.454 4.582 4.120 0.015 0.000 0.302 59 V C 0.865 176.975 176.094 0.027 0.000 1.038 59 V CA -0.529 61.779 62.300 0.013 0.000 0.887 59 V CB 1.856 33.690 31.823 0.017 0.000 0.991 59 V HN 0.266 nan 8.190 nan 0.000 0.434 60 Q N 3.651 123.446 119.800 -0.008 0.000 2.165 60 Q HA 0.195 4.544 4.340 0.015 0.000 0.197 60 Q C -0.088 175.927 176.000 0.025 0.000 0.952 60 Q CA 1.262 57.053 55.803 -0.019 0.000 0.848 60 Q CB 0.296 28.922 28.738 -0.188 0.000 0.931 60 Q HN 0.615 nan 8.270 nan 0.000 0.470 61 L N 0.322 121.552 121.223 0.010 0.000 2.455 61 L HA 0.585 4.933 4.340 0.015 0.000 0.264 61 L C -1.699 175.194 176.870 0.038 0.000 0.968 61 L CA -0.667 54.199 54.840 0.043 0.000 0.827 61 L CB 2.080 44.149 42.059 0.016 0.000 1.317 61 L HN 0.102 nan 8.230 nan 0.000 0.407 62 I N 5.389 125.998 120.570 0.064 0.000 2.406 62 I HA 0.431 4.610 4.170 0.015 0.000 0.290 62 I C -0.762 175.368 176.117 0.022 0.000 0.999 62 I CA -0.708 60.604 61.300 0.020 0.000 1.124 62 I CB 1.881 39.913 38.000 0.054 0.000 1.289 62 I HN 0.389 nan 8.210 nan 0.000 0.441 63 I N 5.471 126.020 120.570 -0.035 0.000 2.315 63 I HA 0.197 4.376 4.170 0.015 0.000 0.291 63 I C -0.281 175.805 176.117 -0.053 0.000 1.006 63 I CA -0.377 60.947 61.300 0.040 0.000 1.265 63 I CB 1.158 39.182 38.000 0.040 0.000 1.387 63 I HN 0.573 nan 8.210 nan 0.000 0.475 64 C N 6.244 125.611 119.300 0.111 0.000 2.356 64 C HA 0.463 4.932 4.460 0.015 0.000 0.324 64 C C -0.261 174.890 174.990 0.268 0.000 1.167 64 C CA -0.401 58.664 59.018 0.078 0.000 1.420 64 C CB 0.074 27.890 27.740 0.127 0.000 2.036 64 C HN 0.804 nan 8.230 nan 0.000 0.435 65 D N 7.155 127.623 120.400 0.113 0.000 2.502 65 D HA 0.379 5.028 4.640 0.015 0.000 0.301 65 D C -2.125 174.085 176.300 -0.150 0.000 1.202 65 D CA -1.115 52.916 54.000 0.051 0.000 0.878 65 D CB 1.173 41.846 40.800 -0.212 0.000 1.062 65 D HN 0.461 nan 8.370 nan 0.000 0.499 66 P HA 0.328 nan 4.420 nan 0.000 0.276 66 P C -2.582 174.334 177.300 -0.641 0.000 1.244 66 P CA -1.209 61.291 63.100 -1.001 0.000 0.801 66 P CB 0.671 31.859 31.700 -0.852 0.000 1.006 67 P HA 0.134 nan 4.420 nan 0.000 0.274 67 P C -0.769 176.393 177.300 -0.230 0.000 1.237 67 P CA -0.047 62.912 63.100 -0.235 0.000 0.793 67 P CB 0.416 32.013 31.700 -0.171 0.000 0.977 68 Y N 1.138 121.406 120.300 -0.054 0.000 2.736 68 Y HA 0.219 4.778 4.550 0.014 0.000 0.293 68 Y C 0.704 176.370 175.900 -0.391 0.000 1.062 68 Y CA -0.287 57.616 58.100 -0.328 0.000 1.247 68 Y CB 0.041 38.310 38.460 -0.318 0.000 1.200 68 Y HN 0.397 nan 8.280 nan 0.000 0.552 69 N N 0.199 118.879 118.700 -0.034 0.000 2.446 69 N HA 0.264 5.013 4.740 0.015 0.000 0.272 69 N C -0.959 174.453 175.510 -0.164 0.000 1.127 69 N CA -0.675 52.367 53.050 -0.014 0.000 0.896 69 N CB 1.447 39.932 38.487 -0.002 0.000 1.658 69 N HN 0.212 nan 8.380 nan 0.000 0.483 70 I N -1.837 118.580 120.570 -0.255 0.000 2.970 70 I HA 0.491 4.669 4.170 0.015 0.000 0.310 70 I C 0.135 176.017 176.117 -0.393 0.000 1.010 70 I CA -0.984 59.956 61.300 -0.600 0.000 1.228 70 I CB 0.742 38.313 38.000 -0.715 0.000 1.433 70 I HN 0.369 nan 8.210 nan 0.000 0.573 71 M N 2.219 121.583 119.600 -0.393 0.000 2.368 71 M HA 0.207 4.696 4.480 0.015 0.000 0.311 71 M C 0.782 177.028 176.300 -0.091 0.000 1.168 71 M CA -0.689 54.506 55.300 -0.175 0.000 1.044 71 M CB 1.546 34.068 32.600 -0.130 0.000 1.506 71 M HN 0.693 nan 8.290 nan 0.000 0.475 72 L N 2.644 123.913 121.223 0.076 0.000 1.997 72 L HA -0.226 4.122 4.340 0.015 0.000 0.216 72 L C 2.292 179.298 176.870 0.226 0.000 1.074 72 L CA 2.726 57.717 54.840 0.252 0.000 0.763 72 L CB -0.749 41.415 42.059 0.176 0.000 0.890 72 L HN 0.901 nan 8.230 nan 0.000 0.434 73 A N -1.351 121.528 122.820 0.100 0.000 2.070 73 A HA -0.210 4.118 4.320 0.015 0.000 0.220 73 A C 1.901 179.523 177.584 0.063 0.000 1.159 73 A CA 1.687 53.776 52.037 0.087 0.000 0.656 73 A CB -0.780 18.253 19.000 0.055 0.000 0.800 73 A HN 0.595 nan 8.150 nan 0.000 0.453 74 D N -1.147 119.232 120.400 -0.035 0.000 2.309 74 D HA -0.146 4.502 4.640 0.015 0.000 0.212 74 D C 1.222 177.491 176.300 -0.052 0.000 0.968 74 D CA 0.688 54.651 54.000 -0.061 0.000 0.882 74 D CB -0.327 40.321 40.800 -0.254 0.000 0.918 74 D HN 0.800 nan 8.370 nan 0.000 0.503 75 W N 1.460 122.799 121.300 0.065 0.000 2.721 75 W HA -0.062 4.607 4.660 0.015 0.000 0.245 75 W C 1.591 178.123 176.519 0.023 0.000 1.276 75 W CA -0.047 57.332 57.345 0.056 0.000 1.342 75 W CB 0.156 29.640 29.460 0.040 0.000 1.135 75 W HN -0.105 nan 8.180 nan 0.000 0.654 76 D N -0.323 120.183 120.400 0.177 0.000 2.269 76 D HA -0.119 4.530 4.640 0.015 0.000 0.208 76 D C 1.121 177.423 176.300 0.003 0.000 0.963 76 D CA 1.310 55.364 54.000 0.089 0.000 0.864 76 D CB -0.140 40.693 40.800 0.056 0.000 0.936 76 D HN 0.312 nan 8.370 nan 0.000 0.505 77 D N -1.234 119.101 120.400 -0.108 0.000 2.498 77 D HA 0.083 4.732 4.640 0.015 0.000 0.223 77 D C 0.059 176.037 176.300 -0.537 0.000 1.125 77 D CA 0.047 53.836 54.000 -0.352 0.000 0.835 77 D CB 0.920 41.394 40.800 -0.543 0.000 1.086 77 D HN 0.287 nan 8.370 nan 0.000 0.510 78 H N -0.229 118.872 119.070 0.052 0.000 2.946 78 H HA 0.364 4.929 4.556 0.015 0.000 0.365 78 H C 0.756 176.151 175.328 0.112 0.000 1.197 78 H CA -0.644 55.419 56.048 0.025 0.000 1.131 78 H CB 1.940 31.665 29.762 -0.062 0.000 1.849 78 H HN -0.218 nan 8.280 nan 0.000 0.555 79 M N -0.671 119.096 119.600 0.277 0.000 2.306 79 M HA 0.351 4.840 4.480 0.015 0.000 0.292 79 M C -1.131 175.383 176.300 0.357 0.000 1.018 79 M CA -0.077 55.466 55.300 0.405 0.000 1.007 79 M CB 0.569 33.337 32.600 0.281 0.000 1.510 79 M HN 0.514 nan 8.290 nan 0.000 0.537 80 D N -1.679 118.798 120.400 0.127 0.000 2.710 80 D HA 0.069 4.718 4.640 0.015 0.000 0.276 80 D C -0.068 176.226 176.300 -0.010 0.000 1.267 80 D CA -0.780 53.276 54.000 0.094 0.000 0.772 80 D CB 0.327 41.217 40.800 0.149 0.000 1.299 80 D HN 0.039 nan 8.370 nan 0.000 0.421 81 Y N 0.658 120.916 120.300 -0.071 0.000 2.128 81 Y HA -0.129 4.430 4.550 0.014 0.000 0.284 81 Y C 1.753 177.640 175.900 -0.023 0.000 1.154 81 Y CA 1.742 59.816 58.100 -0.042 0.000 1.149 81 Y CB -0.164 38.283 38.460 -0.023 0.000 0.976 81 Y HN 0.404 nan 8.280 nan 0.000 0.505 82 I N 0.365 120.859 120.570 -0.126 0.000 2.361 82 I HA -0.227 3.952 4.170 0.015 0.000 0.251 82 I C 2.653 178.510 176.117 -0.433 0.000 1.133 82 I CA 1.530 62.624 61.300 -0.344 0.000 1.413 82 I CB -2.019 35.869 38.000 -0.185 0.000 1.073 82 I HN 0.440 nan 8.210 nan 0.000 0.424 83 G N -0.309 108.337 108.800 -0.256 0.000 2.442 83 G HA2 -0.312 3.657 3.960 0.015 0.000 0.219 83 G HA3 -0.312 3.657 3.960 0.015 0.000 0.219 83 G C 1.572 176.177 174.900 -0.492 0.000 1.141 83 G CA 0.670 45.647 45.100 -0.206 0.000 0.763 83 G HN 0.516 nan 8.290 nan 0.000 0.554 84 W N 1.425 122.149 121.300 -0.959 0.000 2.443 84 W HA 0.334 5.003 4.660 0.014 0.000 0.296 84 W C 2.563 178.661 176.519 -0.701 0.000 1.202 84 W CA 1.583 58.273 57.345 -1.092 0.000 1.312 84 W CB -0.135 28.803 29.460 -0.870 0.000 1.120 84 W HN 0.186 nan 8.180 nan 0.000 0.536 85 A N 1.514 123.722 122.820 -1.021 0.000 2.014 85 A HA -0.172 4.157 4.320 0.015 0.000 0.218 85 A C 1.973 178.599 177.584 -1.596 0.000 1.163 85 A CA 1.847 52.915 52.037 -1.615 0.000 0.652 85 A CB -0.904 17.301 19.000 -1.325 0.000 0.808 85 A HN 0.524 nan 8.150 nan 0.000 0.449 86 K N 0.016 119.782 120.400 -1.057 0.000 2.211 86 K HA -0.166 4.162 4.320 0.015 0.000 0.204 86 K C 1.874 178.110 176.600 -0.606 0.000 1.047 86 K CA 1.402 57.186 56.287 -0.838 0.000 0.935 86 K CB -0.310 31.812 32.500 -0.629 0.000 0.728 86 K HN 0.436 nan 8.250 nan 0.000 0.452 87 R N 0.795 120.937 120.500 -0.598 0.000 2.062 87 R HA -0.082 4.267 4.340 0.015 0.000 0.231 87 R C 2.485 178.585 176.300 -0.333 0.000 1.136 87 R CA 1.962 57.835 56.100 -0.378 0.000 0.948 87 R CB -0.520 29.602 30.300 -0.298 0.000 0.845 87 R HN 0.599 nan 8.270 nan 0.000 0.430 88 W N 1.055 122.084 121.300 -0.450 0.000 2.518 88 W HA 0.028 4.697 4.660 0.015 0.000 0.273 88 W C 1.342 177.697 176.519 -0.274 0.000 1.247 88 W CA 0.215 57.296 57.345 -0.440 0.000 1.288 88 W CB -0.669 28.456 29.460 -0.558 0.000 1.107 88 W HN 0.003 nan 8.180 nan 0.000 0.586 89 L N 1.743 122.684 121.223 -0.469 0.000 2.046 89 L HA -0.156 4.192 4.340 0.015 0.000 0.208 89 L C 3.092 179.885 176.870 -0.128 0.000 1.077 89 L CA 1.888 56.557 54.840 -0.285 0.000 0.747 89 L CB -1.102 40.634 42.059 -0.539 0.000 0.896 89 L HN -0.011 nan 8.230 nan 0.000 0.432 90 A N -0.586 122.132 122.820 -0.170 0.000 1.898 90 A HA -0.173 4.155 4.320 0.015 0.000 0.216 90 A C 2.236 179.778 177.584 -0.071 0.000 1.181 90 A CA 1.332 53.307 52.037 -0.103 0.000 0.620 90 A CB -0.332 18.604 19.000 -0.108 0.000 0.819 90 A HN 0.321 nan 8.150 nan 0.000 0.442 91 E N -0.061 120.086 120.200 -0.088 0.000 2.106 91 E HA -0.115 4.244 4.350 0.015 0.000 0.192 91 E C 2.347 178.923 176.600 -0.040 0.000 0.984 91 E CA 1.108 57.457 56.400 -0.085 0.000 0.806 91 E CB -0.471 29.140 29.700 -0.148 0.000 0.750 91 E HN 0.566 nan 8.360 nan 0.000 0.458 92 A N 1.374 124.211 122.820 0.028 0.000 1.902 92 A HA -0.237 4.092 4.320 0.015 0.000 0.217 92 A C 2.126 179.776 177.584 0.110 0.000 1.181 92 A CA 1.792 53.924 52.037 0.159 0.000 0.623 92 A CB -0.503 18.720 19.000 0.372 0.000 0.818 92 A HN 0.281 nan 8.150 nan 0.000 0.443 93 E N -0.463 119.774 120.200 0.061 0.000 2.077 93 E HA -0.233 4.126 4.350 0.015 0.000 0.193 93 E C 2.286 178.906 176.600 0.034 0.000 0.989 93 E CA 1.131 57.556 56.400 0.043 0.000 0.800 93 E CB -0.147 29.552 29.700 -0.001 0.000 0.746 93 E HN 0.598 nan 8.360 nan 0.000 0.452 94 R N 0.484 120.990 120.500 0.011 0.000 2.083 94 R HA -0.147 4.202 4.340 0.015 0.000 0.237 94 R C 2.421 178.729 176.300 0.014 0.000 1.137 94 R CA 1.906 58.008 56.100 0.003 0.000 0.951 94 R CB -0.370 29.920 30.300 -0.017 0.000 0.851 94 R HN 0.275 nan 8.270 nan 0.000 0.434 95 V N -0.452 119.470 119.914 0.014 0.000 3.041 95 V HA 0.122 4.251 4.120 0.015 0.000 0.260 95 V C 1.132 177.249 176.094 0.039 0.000 1.105 95 V CA 0.598 62.907 62.300 0.015 0.000 1.125 95 V CB -0.496 31.324 31.823 -0.005 0.000 0.730 95 V HN 0.066 nan 8.190 nan 0.000 0.479 96 L N 2.711 123.971 121.223 0.062 0.000 2.426 96 L HA 0.297 4.646 4.340 0.015 0.000 0.271 96 L C 1.031 177.949 176.870 0.080 0.000 1.169 96 L CA 0.457 55.347 54.840 0.083 0.000 0.836 96 L CB 1.178 43.306 42.059 0.114 0.000 1.112 96 L HN 0.560 nan 8.230 nan 0.000 0.465 97 S N 2.754 118.506 115.700 0.087 0.000 2.624 97 S HA 0.240 4.719 4.470 0.015 0.000 0.263 97 S C -1.836 172.833 174.600 0.115 0.000 1.287 97 S CA -1.124 57.130 58.200 0.090 0.000 0.990 97 S CB 0.976 64.232 63.200 0.094 0.000 0.950 97 S HN 0.424 nan 8.310 nan 0.000 0.561 98 P HA -0.041 nan 4.420 nan 0.000 0.218 98 P C 1.243 178.642 177.300 0.165 0.000 1.146 98 P CA 1.322 64.492 63.100 0.117 0.000 0.813 98 P CB -0.065 31.690 31.700 0.091 0.000 0.778 99 T N -2.024 112.644 114.554 0.191 0.000 3.086 99 T HA 0.269 4.627 4.350 0.015 0.000 0.250 99 T C 0.880 175.776 174.700 0.327 0.000 1.074 99 T CA -0.118 62.146 62.100 0.273 0.000 0.988 99 T CB -0.805 68.233 68.868 0.283 0.000 0.988 99 T HN -0.015 nan 8.240 nan 0.000 0.530 100 G N 0.318 109.269 108.800 0.253 0.000 2.562 100 G HA2 0.544 4.513 3.960 0.015 0.000 0.275 100 G HA3 0.544 4.513 3.960 0.015 0.000 0.275 100 G C -0.865 174.214 174.900 0.298 0.000 1.196 100 G CA -0.337 44.907 45.100 0.241 0.000 0.908 100 G HN 0.379 nan 8.290 nan 0.000 0.524 101 S N -1.233 114.640 115.700 0.288 0.000 2.588 101 S HA 0.592 5.071 4.470 0.015 0.000 0.275 101 S C -1.133 173.640 174.600 0.288 0.000 1.130 101 S CA -0.446 57.971 58.200 0.363 0.000 0.855 101 S CB 1.809 65.314 63.200 0.508 0.000 1.116 101 S HN 0.690 nan 8.310 nan 0.000 0.472 102 I N 1.502 122.287 120.570 0.358 0.000 2.533 102 I HA 0.745 4.924 4.170 0.015 0.000 0.290 102 I C -1.016 175.313 176.117 0.353 0.000 1.056 102 I CA -0.783 60.698 61.300 0.302 0.000 1.057 102 I CB 1.361 39.537 38.000 0.294 0.000 1.240 102 I HN 0.754 nan 8.210 nan 0.000 0.423 103 A N 8.501 131.469 122.820 0.248 0.000 2.271 103 A HA 0.731 5.060 4.320 0.015 0.000 0.317 103 A C -0.851 176.877 177.584 0.240 0.000 1.245 103 A CA -0.473 51.681 52.037 0.195 0.000 0.857 103 A CB 0.429 19.473 19.000 0.074 0.000 1.175 103 A HN 0.659 nan 8.150 nan 0.000 0.512 104 I N 2.909 123.630 120.570 0.251 0.000 2.355 104 I HA 0.328 4.507 4.170 0.015 0.000 0.288 104 I C -0.941 175.348 176.117 0.288 0.000 0.999 104 I CA -0.333 61.181 61.300 0.358 0.000 1.163 104 I CB 1.150 39.419 38.000 0.450 0.000 1.316 104 I HN 0.523 nan 8.210 nan 0.000 0.454 105 F N 3.911 124.020 119.950 0.265 0.000 2.389 105 F HA 0.733 5.268 4.527 0.013 0.000 0.337 105 F C 1.048 177.066 175.800 0.363 0.000 1.112 105 F CA -0.005 58.160 58.000 0.274 0.000 1.192 105 F CB 1.500 40.655 39.000 0.259 0.000 1.185 105 F HN 0.521 nan 8.300 nan 0.000 0.552 106 G N 0.183 109.239 108.800 0.426 0.000 2.328 106 G HA2 0.498 4.467 3.960 0.015 0.000 0.295 106 G HA3 0.498 4.467 3.960 0.015 0.000 0.295 106 G C -1.240 173.681 174.900 0.035 0.000 1.413 106 G CA -0.245 44.970 45.100 0.191 0.000 0.817 106 G HN 0.923 nan 8.290 nan 0.000 0.546 107 G N -1.740 106.967 108.800 -0.156 0.000 2.887 107 G HA2 0.639 4.607 3.960 0.015 0.000 0.277 107 G HA3 0.639 4.607 3.960 0.015 0.000 0.277 107 G C 0.005 174.847 174.900 -0.097 0.000 1.346 107 G CA -0.789 44.259 45.100 -0.087 0.000 1.058 107 G HN 0.882 nan 8.290 nan 0.000 0.535 108 L N -0.504 120.694 121.223 -0.041 0.000 3.267 108 L HA 0.279 4.627 4.340 0.015 0.000 0.289 108 L C 1.132 177.995 176.870 -0.011 0.000 1.260 108 L CA 0.072 54.908 54.840 -0.008 0.000 1.034 108 L CB 0.665 42.751 42.059 0.045 0.000 1.413 108 L HN 0.461 nan 8.230 nan 0.000 0.594 109 Q N -0.487 119.287 119.800 -0.044 0.000 2.220 109 Q HA 0.090 4.439 4.340 0.015 0.000 0.205 109 Q C -0.085 175.902 176.000 -0.023 0.000 0.865 109 Q CA -0.427 55.340 55.803 -0.060 0.000 0.960 109 Q CB 0.446 29.121 28.738 -0.105 0.000 1.097 109 Q HN 0.325 nan 8.270 nan 0.000 0.493 110 Y N 2.315 122.546 120.300 -0.115 0.000 2.895 110 Y HA -0.207 4.352 4.550 0.015 0.000 0.334 110 Y C 1.009 176.871 175.900 -0.062 0.000 1.261 110 Y CA 0.795 58.838 58.100 -0.095 0.000 1.560 110 Y CB 0.610 39.017 38.460 -0.088 0.000 1.253 110 Y HN 0.072 nan 8.280 nan 0.000 0.582 111 Q N 4.533 123.959 119.800 -0.623 0.000 2.396 111 Q HA 0.186 4.535 4.340 0.015 0.000 0.209 111 Q C 1.515 177.062 176.000 -0.754 0.000 0.906 111 Q CA 0.864 56.344 55.803 -0.538 0.000 0.927 111 Q CB 0.725 29.291 28.738 -0.288 0.000 1.069 111 Q HN 1.154 nan 8.270 nan 0.000 0.523 112 G N 1.396 109.256 108.800 -1.567 0.000 2.192 112 G HA2 -0.222 3.746 3.960 0.015 0.000 0.193 112 G HA3 -0.222 3.746 3.960 0.015 0.000 0.193 112 G C -0.032 174.746 174.900 -0.204 0.000 0.999 112 G CA 0.040 44.642 45.100 -0.831 0.000 0.659 112 G HN 0.294 nan 8.290 nan 0.000 0.503 113 E N 1.129 121.247 120.200 -0.137 0.000 2.415 113 E HA 0.491 4.849 4.350 0.015 0.000 0.263 113 E C 1.047 177.824 176.600 0.296 0.000 0.995 113 E CA 0.120 56.584 56.400 0.107 0.000 0.915 113 E CB 0.511 30.276 29.700 0.108 0.000 0.951 113 E HN 0.820 nan 8.360 nan 0.000 0.449 114 A N 3.390 126.368 122.820 0.264 0.000 2.511 114 A HA 0.390 4.719 4.320 0.015 0.000 0.242 114 A C 1.225 179.125 177.584 0.526 0.000 1.069 114 A CA 0.609 52.878 52.037 0.387 0.000 0.763 114 A CB -0.153 19.026 19.000 0.298 0.000 1.001 114 A HN 1.057 nan 8.150 nan 0.000 0.498 115 G N 1.370 110.465 108.800 0.492 0.000 2.195 115 G HA2 -0.172 3.797 3.960 0.015 0.000 0.246 115 G HA3 -0.172 3.797 3.960 0.015 0.000 0.246 115 G C 0.463 175.463 174.900 0.166 0.000 0.984 115 G CA 0.477 45.711 45.100 0.224 0.000 0.633 115 G HN 1.255 nan 8.290 nan 0.000 0.525 116 S N -0.925 114.904 115.700 0.215 0.000 2.751 116 S HA 0.968 5.447 4.470 0.015 0.000 0.310 116 S C 0.477 174.889 174.600 -0.313 0.000 1.128 116 S CA 0.256 58.492 58.200 0.060 0.000 0.931 116 S CB 2.151 65.481 63.200 0.216 0.000 1.177 116 S HN 1.769 nan 8.310 nan 0.000 0.530 117 G N 0.083 108.474 108.800 -0.683 0.000 2.427 117 G HA2 0.555 4.523 3.960 0.015 0.000 0.306 117 G HA3 0.555 4.523 3.960 0.015 0.000 0.306 117 G C -2.336 172.170 174.900 -0.658 0.000 1.280 117 G CA -0.343 44.072 45.100 -1.141 0.000 0.837 117 G HN 0.729 nan 8.290 nan 0.000 0.482 118 D N -2.278 117.825 120.400 -0.494 0.000 2.921 118 D HA 0.406 5.055 4.640 0.015 0.000 0.329 118 D C 1.051 177.167 176.300 -0.307 0.000 1.293 118 D CA -0.661 52.961 54.000 -0.630 0.000 0.964 118 D CB 0.408 40.991 40.800 -0.362 0.000 1.435 118 D HN 0.603 nan 8.370 nan 0.000 0.548 119 L N 0.096 121.142 121.223 -0.295 0.000 2.127 119 L HA 0.116 4.465 4.340 0.015 0.000 0.211 119 L C 1.885 178.816 176.870 0.101 0.000 1.089 119 L CA 1.541 56.412 54.840 0.051 0.000 0.757 119 L CB -0.650 41.444 42.059 0.058 0.000 0.899 119 L HN 0.554 nan 8.230 nan 0.000 0.434 120 I N -1.582 119.009 120.570 0.036 0.000 2.394 120 I HA -0.249 3.930 4.170 0.015 0.000 0.251 120 I C 2.239 178.406 176.117 0.084 0.000 1.136 120 I CA 1.050 62.389 61.300 0.065 0.000 1.425 120 I CB -0.265 37.765 38.000 0.050 0.000 1.079 120 I HN 0.197 nan 8.210 nan 0.000 0.425 121 S N 0.940 116.676 115.700 0.059 0.000 2.382 121 S HA -0.119 4.360 4.470 0.015 0.000 0.228 121 S C 1.975 176.664 174.600 0.149 0.000 1.027 121 S CA 1.224 59.472 58.200 0.079 0.000 0.991 121 S CB -0.238 62.984 63.200 0.036 0.000 0.823 121 S HN 0.357 nan 8.310 nan 0.000 0.469 122 I N 1.147 121.841 120.570 0.206 0.000 2.193 122 I HA -0.130 4.048 4.170 0.015 0.000 0.240 122 I C 2.098 178.327 176.117 0.186 0.000 1.084 122 I CA 1.147 62.564 61.300 0.196 0.000 1.365 122 I CB -0.387 37.784 38.000 0.285 0.000 1.064 122 I HN 0.229 nan 8.210 nan 0.000 0.410 123 I N 0.273 120.979 120.570 0.226 0.000 2.208 123 I HA -0.301 3.877 4.170 0.015 0.000 0.245 123 I C 2.652 178.867 176.117 0.164 0.000 1.097 123 I CA 1.334 62.794 61.300 0.265 0.000 1.363 123 I CB -0.363 37.773 38.000 0.226 0.000 1.051 123 I HN 0.154 nan 8.210 nan 0.000 0.413 124 S N -0.531 115.244 115.700 0.124 0.000 2.368 124 S HA -0.283 4.196 4.470 0.015 0.000 0.225 124 S C 1.970 176.610 174.600 0.065 0.000 1.030 124 S CA 1.704 59.954 58.200 0.084 0.000 0.999 124 S CB -0.478 62.770 63.200 0.080 0.000 0.844 124 S HN 0.565 nan 8.310 nan 0.000 0.459 125 H N 1.214 120.281 119.070 -0.005 0.000 2.357 125 H HA 0.058 4.623 4.556 0.014 0.000 0.301 125 H C 2.053 177.333 175.328 -0.081 0.000 1.082 125 H CA 1.653 57.669 56.048 -0.053 0.000 1.342 125 H CB -0.176 29.530 29.762 -0.093 0.000 1.389 125 H HN 0.170 nan 8.280 nan 0.000 0.511 126 M N 0.459 119.976 119.600 -0.139 0.000 2.159 126 M HA -0.113 4.376 4.480 0.015 0.000 0.263 126 M C 2.257 178.460 176.300 -0.161 0.000 1.063 126 M CA 1.464 56.617 55.300 -0.245 0.000 1.110 126 M CB -0.758 31.642 32.600 -0.335 0.000 1.374 126 M HN 0.382 nan 8.290 nan 0.000 0.411 127 R N -0.304 120.166 120.500 -0.051 0.000 2.152 127 R HA -0.134 4.215 4.340 0.015 0.000 0.232 127 R C 2.116 178.371 176.300 -0.076 0.000 1.117 127 R CA 0.874 56.960 56.100 -0.023 0.000 0.981 127 R CB -0.081 30.228 30.300 0.014 0.000 0.870 127 R HN 0.445 nan 8.270 nan 0.000 0.451 128 Q N -0.445 119.275 119.800 -0.134 0.000 2.339 128 Q HA 0.047 4.396 4.340 0.015 0.000 0.205 128 Q C 0.516 176.398 176.000 -0.197 0.000 0.925 128 Q CA 1.104 56.823 55.803 -0.140 0.000 0.898 128 Q CB 0.408 29.073 28.738 -0.122 0.000 1.013 128 Q HN 0.391 nan 8.270 nan 0.000 0.504 129 N N -1.028 117.475 118.700 -0.328 0.000 2.143 129 N HA 0.056 4.805 4.740 0.015 0.000 0.222 129 N C -0.517 174.848 175.510 -0.241 0.000 1.264 129 N CA -0.046 52.816 53.050 -0.313 0.000 0.897 129 N CB 1.260 39.460 38.487 -0.480 0.000 1.092 129 N HN -0.137 nan 8.380 nan 0.000 0.516 130 S N -0.156 115.411 115.700 -0.222 0.000 2.536 130 S HA 0.342 4.821 4.470 0.015 0.000 0.298 130 S C 0.327 174.872 174.600 -0.092 0.000 1.083 130 S CA -0.616 57.489 58.200 -0.158 0.000 0.995 130 S CB 0.992 64.067 63.200 -0.210 0.000 1.058 130 S HN -0.094 nan 8.310 nan 0.000 0.488 131 K N 2.487 122.853 120.400 -0.056 0.000 2.426 131 K HA 0.205 4.534 4.320 0.015 0.000 0.193 131 K C 0.466 177.072 176.600 0.009 0.000 1.028 131 K CA 0.200 56.474 56.287 -0.021 0.000 1.047 131 K CB -0.123 32.370 32.500 -0.012 0.000 0.821 131 K HN 0.640 nan 8.250 nan 0.000 0.513 132 M N 1.332 120.937 119.600 0.008 0.000 2.250 132 M HA 0.032 4.521 4.480 0.015 0.000 0.325 132 M C 0.259 176.646 176.300 0.145 0.000 1.084 132 M CA 0.426 55.772 55.300 0.076 0.000 1.161 132 M CB 0.271 32.908 32.600 0.062 0.000 1.481 132 M HN -0.122 nan 8.290 nan 0.000 0.449 133 L N 2.834 124.127 121.223 0.118 0.000 2.309 133 L HA 0.380 4.729 4.340 0.015 0.000 0.282 133 L C -0.477 176.322 176.870 -0.118 0.000 1.036 133 L CA -0.932 53.914 54.840 0.010 0.000 0.806 133 L CB 1.141 43.156 42.059 -0.073 0.000 1.220 133 L HN 0.483 nan 8.230 nan 0.000 0.429 134 L N 3.203 124.273 121.223 -0.256 0.000 2.334 134 L HA 0.302 4.651 4.340 0.015 0.000 0.286 134 L C 1.040 177.522 176.870 -0.647 0.000 1.108 134 L CA 0.383 54.823 54.840 -0.666 0.000 0.875 134 L CB 0.664 42.371 42.059 -0.587 0.000 1.246 134 L HN 0.756 nan 8.230 nan 0.000 0.439 135 A N 4.379 126.618 122.820 -0.968 0.000 2.066 135 A HA 0.085 4.414 4.320 0.015 0.000 0.218 135 A C 0.614 177.670 177.584 -0.881 0.000 1.157 135 A CA 0.765 52.079 52.037 -1.205 0.000 0.670 135 A CB -0.399 17.132 19.000 -2.449 0.000 0.804 135 A HN 0.801 nan 8.150 nan 0.000 0.453 136 N N -1.855 116.458 118.700 -0.645 0.000 2.928 136 N HA 0.300 5.049 4.740 0.015 0.000 0.247 136 N C -1.919 173.446 175.510 -0.243 0.000 1.141 136 N CA -0.631 52.247 53.050 -0.287 0.000 0.977 136 N CB 1.332 39.832 38.487 0.022 0.000 1.663 136 N HN 0.031 nan 8.380 nan 0.000 0.509 137 L N 4.129 125.227 121.223 -0.208 0.000 2.301 137 L HA 0.571 4.919 4.340 0.015 0.000 0.278 137 L C -1.042 175.709 176.870 -0.198 0.000 1.022 137 L CA -0.341 54.382 54.840 -0.196 0.000 0.854 137 L CB 0.182 42.139 42.059 -0.169 0.000 1.226 137 L HN 0.611 nan 8.230 nan 0.000 0.429 138 I N 5.125 125.536 120.570 -0.264 0.000 2.428 138 I HA 0.252 4.430 4.170 0.015 0.000 0.289 138 I C 0.121 176.037 176.117 -0.335 0.000 1.019 138 I CA -0.432 60.613 61.300 -0.425 0.000 1.351 138 I CB 1.458 38.981 38.000 -0.794 0.000 1.412 138 I HN 0.322 nan 8.210 nan 0.000 0.513 139 I N 5.849 126.246 120.570 -0.289 0.000 2.312 139 I HA 0.088 4.266 4.170 0.015 0.000 0.290 139 I C -0.604 175.520 176.117 0.012 0.000 1.008 139 I CA -0.467 60.761 61.300 -0.121 0.000 1.226 139 I CB 0.968 38.894 38.000 -0.124 0.000 1.371 139 I HN 0.643 nan 8.210 nan 0.000 0.468 140 W N 8.494 129.751 121.300 -0.072 0.000 2.367 140 W HA 0.258 4.929 4.660 0.017 0.000 0.329 140 W C -0.029 176.542 176.519 0.088 0.000 1.066 140 W CA -1.146 56.251 57.345 0.086 0.000 1.435 140 W CB 0.231 29.810 29.460 0.198 0.000 1.296 140 W HN 0.555 nan 8.180 nan 0.000 0.401 141 N N 6.362 125.262 118.700 0.333 0.000 2.500 141 N HA 0.090 4.839 4.740 0.015 0.000 0.236 141 N C -0.979 174.577 175.510 0.077 0.000 1.022 141 N CA -0.440 52.628 53.050 0.029 0.000 0.935 141 N CB 0.319 38.841 38.487 0.058 0.000 1.147 141 N HN 0.297 nan 8.380 nan 0.000 0.512 142 Y N 2.828 123.121 120.300 -0.013 0.000 2.320 142 Y HA 0.481 5.040 4.550 0.014 0.000 0.324 142 Y C -2.014 173.907 175.900 0.036 0.000 1.190 142 Y CA -2.625 55.482 58.100 0.011 0.000 1.215 142 Y CB 0.075 38.423 38.460 -0.186 0.000 1.221 142 Y HN 0.372 nan 8.280 nan 0.000 0.486 143 P HA -0.116 nan 4.420 nan 0.000 0.214 143 P C -0.500 176.891 177.300 0.152 0.000 1.163 143 P CA 1.607 64.801 63.100 0.156 0.000 0.883 143 P CB 0.316 32.100 31.700 0.140 0.000 0.788 144 N N -1.001 117.808 118.700 0.182 0.000 2.432 144 N HA 0.576 5.324 4.740 0.015 0.000 0.292 144 N C 0.224 175.833 175.510 0.166 0.000 1.193 144 N CA -0.165 52.965 53.050 0.134 0.000 0.878 144 N CB 2.089 40.622 38.487 0.076 0.000 1.252 144 N HN 0.078 nan 8.380 nan 0.000 0.520 145 G N -0.554 108.311 108.800 0.109 0.000 2.340 145 G HA2 0.315 4.284 3.960 0.015 0.000 0.299 145 G HA3 0.315 4.284 3.960 0.015 0.000 0.299 145 G C -1.353 173.583 174.900 0.059 0.000 1.291 145 G CA -0.682 44.476 45.100 0.098 0.000 0.841 145 G HN 0.427 nan 8.290 nan 0.000 0.500 146 M N 1.454 121.085 119.600 0.052 0.000 2.226 146 M HA 0.563 5.052 4.480 0.015 0.000 0.324 146 M C 1.115 177.425 176.300 0.016 0.000 1.112 146 M CA -0.316 55.001 55.300 0.028 0.000 1.176 146 M CB 0.895 33.514 32.600 0.030 0.000 1.430 146 M HN 1.012 nan 8.290 nan 0.000 0.462 147 S N 2.374 118.062 115.700 -0.020 0.000 2.686 147 S HA 0.918 5.396 4.470 0.015 0.000 0.270 147 S C -0.584 173.928 174.600 -0.145 0.000 1.194 147 S CA -0.408 57.756 58.200 -0.060 0.000 0.990 147 S CB 0.993 64.156 63.200 -0.061 0.000 1.029 147 S HN 1.268 nan 8.310 nan 0.000 0.560 148 A N -0.078 122.594 122.820 -0.248 0.000 2.555 148 A HA 0.579 4.908 4.320 0.015 0.000 0.297 148 A C -0.080 177.232 177.584 -0.454 0.000 1.060 148 A CA -0.700 51.026 52.037 -0.518 0.000 0.710 148 A CB 1.363 19.759 19.000 -1.007 0.000 1.282 148 A HN 0.596 nan 8.150 nan 0.000 0.399 149 Q N 0.608 120.154 119.800 -0.424 0.000 2.396 149 Q HA 0.156 4.505 4.340 0.015 0.000 0.220 149 Q C 0.854 176.677 176.000 -0.294 0.000 0.900 149 Q CA 0.643 56.274 55.803 -0.286 0.000 0.925 149 Q CB 0.451 29.080 28.738 -0.182 0.000 1.065 149 Q HN 0.679 nan 8.270 nan 0.000 0.535 150 R N 0.222 120.505 120.500 -0.363 0.000 2.507 150 R HA 0.263 4.612 4.340 0.015 0.000 0.298 150 R C -0.256 176.002 176.300 -0.070 0.000 0.999 150 R CA -0.054 55.940 56.100 -0.176 0.000 1.082 150 R CB 0.331 30.616 30.300 -0.025 0.000 1.246 150 R HN 0.136 nan 8.270 nan 0.000 0.553 151 F N -3.698 116.118 119.950 -0.224 0.000 2.978 151 F HA 0.393 4.929 4.527 0.014 0.000 0.324 151 F C -1.280 174.306 175.800 -0.358 0.000 1.157 151 F CA -2.221 55.593 58.000 -0.309 0.000 0.879 151 F CB 0.267 39.196 39.000 -0.119 0.000 1.364 151 F HN -0.281 nan 8.300 nan 0.000 0.465 152 F N 2.274 122.432 119.950 0.347 0.000 2.472 152 F HA 0.583 5.119 4.527 0.014 0.000 0.364 152 F C 1.057 177.023 175.800 0.277 0.000 1.090 152 F CA -0.098 58.021 58.000 0.199 0.000 1.188 152 F CB 0.607 39.692 39.000 0.142 0.000 1.105 152 F HN 0.810 nan 8.300 nan 0.000 0.536 153 A N 4.256 127.219 122.820 0.238 0.000 2.567 153 A HA -0.081 4.247 4.320 0.015 0.000 0.240 153 A C 0.505 178.216 177.584 0.211 0.000 1.053 153 A CA -0.238 51.908 52.037 0.181 0.000 0.755 153 A CB -0.196 18.851 19.000 0.078 0.000 0.978 153 A HN 0.896 nan 8.150 nan 0.000 0.507 154 N N 1.774 120.595 118.700 0.202 0.000 2.452 154 N HA 0.113 4.862 4.740 0.015 0.000 0.266 154 N C 0.006 175.509 175.510 -0.011 0.000 1.175 154 N CA -0.318 52.766 53.050 0.056 0.000 0.945 154 N CB 0.238 38.732 38.487 0.013 0.000 1.063 154 N HN 0.520 nan 8.380 nan 0.000 0.472 155 R N 2.308 122.697 120.500 -0.185 0.000 2.642 155 R HA 0.112 4.460 4.340 0.015 0.000 0.435 155 R C -1.003 174.733 176.300 -0.940 0.000 1.046 155 R CA -0.345 55.442 56.100 -0.522 0.000 1.103 155 R CB -0.302 29.868 30.300 -0.216 0.000 1.425 155 R HN 0.791 nan 8.270 nan 0.000 0.586 156 H N -1.748 116.874 119.070 -0.747 0.000 3.037 156 H HA 0.596 5.161 4.556 0.014 0.000 0.355 156 H C -1.027 174.190 175.328 -0.185 0.000 1.263 156 H CA -0.977 54.751 56.048 -0.533 0.000 1.129 156 H CB 1.387 30.994 29.762 -0.259 0.000 1.861 156 H HN 0.034 nan 8.280 nan 0.000 0.546 157 E N 0.972 121.222 120.200 0.084 0.000 2.390 157 E HA 0.528 4.887 4.350 0.015 0.000 0.277 157 E C -1.260 175.487 176.600 0.245 0.000 0.939 157 E CA -1.088 55.415 56.400 0.171 0.000 0.769 157 E CB 2.455 32.274 29.700 0.199 0.000 1.251 157 E HN 0.574 nan 8.360 nan 0.000 0.450 158 E N 1.074 121.385 120.200 0.185 0.000 2.249 158 E HA 0.593 4.952 4.350 0.015 0.000 0.263 158 E C -0.819 175.777 176.600 -0.008 0.000 0.950 158 E CA -0.680 55.768 56.400 0.079 0.000 0.827 158 E CB 1.753 31.476 29.700 0.038 0.000 1.220 158 E HN 0.473 nan 8.360 nan 0.000 0.411 159 I N 1.185 121.651 120.570 -0.174 0.000 2.468 159 I HA 0.451 4.629 4.170 0.015 0.000 0.284 159 I C -0.915 175.084 176.117 -0.196 0.000 1.038 159 I CA -0.999 60.099 61.300 -0.337 0.000 1.083 159 I CB 1.797 39.417 38.000 -0.634 0.000 1.223 159 I HN 0.430 nan 8.210 nan 0.000 0.443 160 A N 6.406 129.186 122.820 -0.065 0.000 2.279 160 A HA 0.324 4.653 4.320 0.015 0.000 0.306 160 A C -1.105 176.476 177.584 -0.006 0.000 1.300 160 A CA -0.237 51.751 52.037 -0.081 0.000 0.925 160 A CB 0.146 19.162 19.000 0.027 0.000 1.152 160 A HN 0.725 nan 8.150 nan 0.000 0.544 161 W N 5.341 126.456 121.300 -0.309 0.000 2.311 161 W HA 0.636 5.306 4.660 0.017 0.000 0.317 161 W C -2.039 174.285 176.519 -0.325 0.000 1.065 161 W CA -1.731 55.483 57.345 -0.217 0.000 1.364 161 W CB -0.003 29.335 29.460 -0.202 0.000 1.233 161 W HN 0.439 nan 8.180 nan 0.000 0.409 162 F N 4.694 124.717 119.950 0.122 0.000 2.420 162 F HA 0.653 5.188 4.527 0.014 0.000 0.342 162 F C 0.610 176.404 175.800 -0.010 0.000 1.113 162 F CA -0.725 57.233 58.000 -0.070 0.000 1.059 162 F CB 1.397 40.417 39.000 0.033 0.000 1.128 162 F HN 0.454 nan 8.300 nan 0.000 0.475 163 A N 3.873 126.687 122.820 -0.011 0.000 2.304 163 A HA 0.396 4.725 4.320 0.015 0.000 0.323 163 A C 1.051 178.731 177.584 0.160 0.000 1.195 163 A CA -0.693 51.394 52.037 0.083 0.000 0.826 163 A CB 1.133 20.025 19.000 -0.180 0.000 1.184 163 A HN 0.946 nan 8.150 nan 0.000 0.496 164 K N 0.953 121.475 120.400 0.203 0.000 2.063 164 K HA -0.094 4.234 4.320 0.015 0.000 0.208 164 K C 0.882 177.564 176.600 0.136 0.000 1.048 164 K CA 2.084 58.463 56.287 0.154 0.000 0.928 164 K CB -0.048 32.541 32.500 0.148 0.000 0.713 164 K HN 0.906 nan 8.250 nan 0.000 0.442 165 T N -3.904 110.758 114.554 0.179 0.000 2.778 165 T HA 0.289 4.648 4.350 0.015 0.000 0.293 165 T C 0.251 175.081 174.700 0.216 0.000 1.144 165 T CA -0.963 61.228 62.100 0.153 0.000 1.010 165 T CB 1.355 70.294 68.868 0.119 0.000 1.325 165 T HN -0.020 nan 8.240 nan 0.000 0.515 166 K N -0.029 120.454 120.400 0.138 0.000 2.362 166 K HA 0.030 4.358 4.320 0.015 0.000 0.200 166 K C 0.897 177.482 176.600 -0.025 0.000 1.046 166 K CA 0.821 57.172 56.287 0.107 0.000 0.952 166 K CB -0.123 32.398 32.500 0.035 0.000 0.753 166 K HN 0.406 nan 8.250 nan 0.000 0.466 167 K N 0.983 121.400 120.400 0.029 0.000 2.551 167 K HA 0.012 4.341 4.320 0.015 0.000 0.204 167 K C -0.250 176.381 176.600 0.052 0.000 1.033 167 K CA -0.191 56.087 56.287 -0.014 0.000 1.187 167 K CB -0.638 31.890 32.500 0.046 0.000 0.900 167 K HN 0.199 nan 8.250 nan 0.000 0.499 168 Y N -0.603 119.802 120.300 0.174 0.000 2.788 168 Y HA 0.058 4.616 4.550 0.014 0.000 0.341 168 Y C 0.195 176.303 175.900 0.346 0.000 1.258 168 Y CA -1.788 56.478 58.100 0.277 0.000 1.503 168 Y CB 0.052 38.697 38.460 0.309 0.000 1.325 168 Y HN 0.012 nan 8.280 nan 0.000 0.614 169 F N 4.842 125.072 119.950 0.466 0.000 2.399 169 F HA 0.490 5.025 4.527 0.014 0.000 0.342 169 F C -1.188 174.967 175.800 0.591 0.000 1.106 169 F CA -1.263 56.973 58.000 0.394 0.000 1.196 169 F CB 0.470 39.678 39.000 0.347 0.000 1.163 169 F HN 0.538 nan 8.300 nan 0.000 0.547 170 F N 5.882 125.449 119.950 -0.638 0.000 2.630 170 F HA 0.239 4.777 4.527 0.017 0.000 0.325 170 F C -1.445 173.989 175.800 -0.611 0.000 1.184 170 F CA -1.060 56.732 58.000 -0.347 0.000 1.011 170 F CB 1.027 40.129 39.000 0.170 0.000 1.268 170 F HN 0.405 nan 8.300 nan 0.000 0.480 171 D N 6.112 125.945 120.400 -0.946 0.000 2.483 171 D HA 0.138 4.787 4.640 0.015 0.000 0.281 171 D C 0.826 176.688 176.300 -0.731 0.000 1.174 171 D CA -0.169 53.441 54.000 -0.650 0.000 0.938 171 D CB 0.817 41.462 40.800 -0.257 0.000 1.002 171 D HN 0.587 nan 8.370 nan 0.000 0.501 172 L N 2.712 123.459 121.223 -0.793 0.000 2.046 172 L HA -0.084 4.265 4.340 0.015 0.000 0.208 172 L C 1.233 177.944 176.870 -0.265 0.000 1.077 172 L CA 1.924 56.441 54.840 -0.539 0.000 0.747 172 L CB -0.250 41.725 42.059 -0.139 0.000 0.896 172 L HN 0.149 nan 8.230 nan 0.000 0.432 173 D N 0.072 120.360 120.400 -0.186 0.000 2.182 173 D HA -0.155 4.494 4.640 0.015 0.000 0.201 173 D C 2.133 178.358 176.300 -0.125 0.000 0.986 173 D CA 1.397 55.329 54.000 -0.115 0.000 0.847 173 D CB -0.199 40.556 40.800 -0.074 0.000 0.942 173 D HN 0.521 nan 8.370 nan 0.000 0.467 174 A N 0.060 122.786 122.820 -0.156 0.000 2.168 174 A HA 0.005 4.334 4.320 0.015 0.000 0.215 174 A C 1.881 179.368 177.584 -0.162 0.000 1.152 174 A CA 1.217 53.174 52.037 -0.133 0.000 0.716 174 A CB -0.073 18.858 19.000 -0.114 0.000 0.794 174 A HN 0.243 nan 8.150 nan 0.000 0.465 175 V N -4.481 115.314 119.914 -0.198 0.000 3.398 175 V HA 0.330 4.459 4.120 0.015 0.000 0.298 175 V C 0.472 176.453 176.094 -0.188 0.000 1.496 175 V CA -0.633 61.537 62.300 -0.216 0.000 1.044 175 V CB -0.688 30.975 31.823 -0.266 0.000 0.880 175 V HN 0.326 nan 8.190 nan 0.000 0.443 176 R N 1.970 122.380 120.500 -0.150 0.000 2.679 176 R HA 0.288 4.636 4.340 0.015 0.000 0.268 176 R C -0.211 175.994 176.300 -0.159 0.000 1.044 176 R CA 0.435 56.456 56.100 -0.131 0.000 1.105 176 R CB 0.432 30.673 30.300 -0.099 0.000 0.989 176 R HN 0.590 nan 8.270 nan 0.000 0.447 177 E N 4.149 124.236 120.200 -0.189 0.000 2.092 177 E HA 0.202 4.561 4.350 0.015 0.000 0.271 177 E C -2.165 174.252 176.600 -0.305 0.000 0.919 177 E CA -2.005 54.267 56.400 -0.213 0.000 0.760 177 E CB 1.385 30.967 29.700 -0.196 0.000 1.106 177 E HN 0.351 nan 8.360 nan 0.000 0.408 178 P HA -0.047 nan 4.420 nan 0.000 0.271 178 P C -0.998 176.163 177.300 -0.232 0.000 1.218 178 P CA 0.108 63.082 63.100 -0.210 0.000 0.780 178 P CB 0.535 32.182 31.700 -0.088 0.000 0.901 179 Y N 0.336 120.617 120.300 -0.031 0.000 2.316 179 Y HA 0.168 4.727 4.550 0.015 0.000 0.324 179 Y C 1.392 177.248 175.900 -0.073 0.000 1.267 179 Y CA -0.242 57.820 58.100 -0.064 0.000 1.311 179 Y CB 0.076 38.465 38.460 -0.119 0.000 1.267 179 Y HN 0.399 nan 8.280 nan 0.000 0.516 180 D N -0.291 120.157 120.400 0.081 0.000 2.361 180 D HA -0.017 4.632 4.640 0.015 0.000 0.239 180 D C 0.573 176.874 176.300 0.001 0.000 1.200 180 D CA -0.312 53.700 54.000 0.020 0.000 0.915 180 D CB 0.720 41.520 40.800 -0.000 0.000 1.170 180 D HN 0.429 nan 8.370 nan 0.000 0.444 181 E N 0.156 120.350 120.200 -0.009 0.000 2.267 181 E HA -0.189 4.170 4.350 0.015 0.000 0.197 181 E C 1.440 178.014 176.600 -0.045 0.000 0.998 181 E CA 1.023 57.411 56.400 -0.019 0.000 0.830 181 E CB -0.041 29.651 29.700 -0.014 0.000 0.751 181 E HN 0.532 nan 8.360 nan 0.000 0.491 182 E N -0.479 119.689 120.200 -0.054 0.000 2.033 182 E HA -0.054 4.305 4.350 0.015 0.000 0.189 182 E C 2.152 178.667 176.600 -0.143 0.000 0.979 182 E CA 1.408 57.763 56.400 -0.074 0.000 0.802 182 E CB -0.486 29.180 29.700 -0.056 0.000 0.763 182 E HN 0.106 nan 8.360 nan 0.000 0.449 183 T N 1.133 115.569 114.554 -0.197 0.000 2.746 183 T HA -0.137 4.221 4.350 0.015 0.000 0.267 183 T C 1.603 175.928 174.700 -0.626 0.000 1.039 183 T CA 1.447 63.276 62.100 -0.452 0.000 1.142 183 T CB -0.191 68.417 68.868 -0.434 0.000 0.866 183 T HN 0.092 nan 8.240 nan 0.000 0.444 184 K N 1.278 121.479 120.400 -0.332 0.000 2.103 184 K HA -0.032 4.297 4.320 0.015 0.000 0.207 184 K C 2.619 179.133 176.600 -0.142 0.000 1.048 184 K CA 1.305 57.463 56.287 -0.215 0.000 0.930 184 K CB -0.281 32.198 32.500 -0.035 0.000 0.716 184 K HN 0.301 nan 8.250 nan 0.000 0.444 185 A N 1.418 124.167 122.820 -0.117 0.000 1.898 185 A HA -0.041 4.287 4.320 0.015 0.000 0.216 185 A C 2.382 179.938 177.584 -0.046 0.000 1.181 185 A CA 1.612 53.613 52.037 -0.060 0.000 0.620 185 A CB -0.665 18.306 19.000 -0.048 0.000 0.819 185 A HN 0.315 nan 8.150 nan 0.000 0.442 186 A N -1.434 121.334 122.820 -0.087 0.000 1.972 186 A HA -0.091 4.238 4.320 0.015 0.000 0.219 186 A C 2.084 179.749 177.584 0.135 0.000 1.169 186 A CA 1.336 53.367 52.037 -0.010 0.000 0.635 186 A CB -0.746 18.228 19.000 -0.044 0.000 0.810 186 A HN 0.710 nan 8.150 nan 0.000 0.446 187 Y N -1.666 118.564 120.300 -0.117 0.000 2.337 187 Y HA -0.100 4.458 4.550 0.014 0.000 0.293 187 Y C 2.528 178.377 175.900 -0.085 0.000 1.123 187 Y CA 0.367 58.389 58.100 -0.131 0.000 1.201 187 Y CB -0.116 38.203 38.460 -0.235 0.000 1.011 187 Y HN 0.195 nan 8.280 nan 0.000 0.545 188 M N 0.917 120.573 119.600 0.094 0.000 2.374 188 M HA -0.170 4.318 4.480 0.015 0.000 0.264 188 M C 1.933 178.252 176.300 0.031 0.000 1.067 188 M CA 1.551 56.879 55.300 0.047 0.000 1.103 188 M CB -0.757 31.858 32.600 0.026 0.000 1.402 188 M HN 0.352 nan 8.290 nan 0.000 0.444 189 K N -0.909 119.511 120.400 0.034 0.000 2.305 189 K HA -0.025 4.304 4.320 0.015 0.000 0.199 189 K C 0.444 177.054 176.600 0.016 0.000 1.047 189 K CA 0.560 56.859 56.287 0.021 0.000 0.976 189 K CB -0.033 32.478 32.500 0.018 0.000 0.765 189 K HN -0.007 nan 8.250 nan 0.000 0.474 190 D N 1.945 122.357 120.400 0.021 0.000 2.359 190 D HA 0.058 4.707 4.640 0.015 0.000 0.250 190 D C -0.001 176.290 176.300 -0.016 0.000 1.264 190 D CA 0.017 54.014 54.000 -0.005 0.000 0.911 190 D CB 1.197 41.981 40.800 -0.027 0.000 1.056 190 D HN -0.067 nan 8.370 nan 0.000 0.499 191 K N 2.175 122.567 120.400 -0.012 0.000 2.442 191 K HA -0.032 4.297 4.320 0.015 0.000 0.198 191 K C 1.726 178.313 176.600 -0.021 0.000 1.044 191 K CA 0.605 56.885 56.287 -0.013 0.000 0.948 191 K CB 0.088 32.583 32.500 -0.008 0.000 0.762 191 K HN 0.365 nan 8.250 nan 0.000 0.472 192 R N -0.492 119.988 120.500 -0.033 0.000 2.189 192 R HA 0.024 4.373 4.340 0.015 0.000 0.218 192 R C -0.139 176.129 176.300 -0.053 0.000 1.074 192 R CA 0.308 56.383 56.100 -0.041 0.000 0.991 192 R CB -0.043 30.228 30.300 -0.049 0.000 0.883 192 R HN -0.025 nan 8.270 nan 0.000 0.457 193 L N 0.690 121.873 121.223 -0.067 0.000 2.360 193 L HA 0.180 4.529 4.340 0.015 0.000 0.271 193 L C 0.098 176.946 176.870 -0.036 0.000 1.057 193 L CA -0.507 54.285 54.840 -0.079 0.000 0.803 193 L CB 1.033 43.004 42.059 -0.146 0.000 1.207 193 L HN 0.014 nan 8.230 nan 0.000 0.445 194 N N 2.301 120.988 118.700 -0.022 0.000 2.430 194 N HA 0.162 4.911 4.740 0.015 0.000 0.265 194 N C -1.822 173.700 175.510 0.019 0.000 1.100 194 N CA -1.175 51.876 53.050 0.002 0.000 0.961 194 N CB 1.332 39.824 38.487 0.009 0.000 1.075 194 N HN 0.347 nan 8.380 nan 0.000 0.478 195 P HA -0.185 nan 4.420 nan 0.000 0.216 195 P C 0.459 177.788 177.300 0.048 0.000 1.153 195 P CA 1.297 64.418 63.100 0.035 0.000 0.858 195 P CB 0.238 31.953 31.700 0.025 0.000 0.789 196 E N -0.550 119.674 120.200 0.040 0.000 2.058 196 E HA -0.145 4.214 4.350 0.015 0.000 0.194 196 E C 2.111 178.749 176.600 0.064 0.000 0.997 196 E CA 1.502 57.928 56.400 0.044 0.000 0.801 196 E CB -0.520 29.199 29.700 0.033 0.000 0.746 196 E HN 0.210 nan 8.360 nan 0.000 0.450 197 S N 0.555 116.297 115.700 0.069 0.000 2.370 197 S HA -0.150 4.329 4.470 0.015 0.000 0.226 197 S C 2.251 176.953 174.600 0.170 0.000 1.033 197 S CA 1.076 59.335 58.200 0.098 0.000 1.011 197 S CB -0.268 62.981 63.200 0.082 0.000 0.852 197 S HN 0.063 nan 8.310 nan 0.000 0.457 198 V N 1.940 121.953 119.914 0.165 0.000 2.287 198 V HA -0.155 3.974 4.120 0.015 0.000 0.248 198 V C 2.671 178.923 176.094 0.263 0.000 1.053 198 V CA 1.678 64.122 62.300 0.240 0.000 1.027 198 V CB -0.560 31.346 31.823 0.139 0.000 0.646 198 V HN 0.362 nan 8.190 nan 0.000 0.447 199 E N 0.217 120.507 120.200 0.150 0.000 2.106 199 E HA -0.166 4.193 4.350 0.015 0.000 0.192 199 E C 2.267 178.923 176.600 0.094 0.000 0.984 199 E CA 1.076 57.543 56.400 0.111 0.000 0.806 199 E CB -0.126 29.614 29.700 0.066 0.000 0.750 199 E HN 0.571 nan 8.360 nan 0.000 0.458 200 K N -0.469 119.983 120.400 0.087 0.000 2.288 200 K HA 0.054 4.382 4.320 0.015 0.000 0.201 200 K C 0.993 177.604 176.600 0.018 0.000 1.048 200 K CA 0.659 56.972 56.287 0.043 0.000 0.956 200 K CB 0.253 32.773 32.500 0.033 0.000 0.746 200 K HN 0.177 nan 8.250 nan 0.000 0.461 201 G N 1.735 110.571 108.800 0.060 0.000 2.498 201 G HA2 -0.199 3.769 3.960 0.015 0.000 0.651 201 G HA3 -0.199 3.769 3.960 0.015 0.000 0.651 201 G C -1.253 173.572 174.900 -0.125 0.000 1.284 201 G CA -0.629 44.401 45.100 -0.118 0.000 0.950 201 G HN 0.304 nan 8.290 nan 0.000 0.511 202 R N -0.084 120.221 120.500 -0.325 0.000 2.598 202 R HA 0.583 4.932 4.340 0.015 0.000 0.279 202 R C 0.184 176.444 176.300 -0.066 0.000 0.984 202 R CA -0.318 55.696 56.100 -0.142 0.000 0.999 202 R CB 1.060 31.234 30.300 -0.210 0.000 1.114 202 R HN 0.695 nan 8.270 nan 0.000 0.493 203 N N 2.310 121.022 118.700 0.020 0.000 2.454 203 N HA 0.033 4.782 4.740 0.015 0.000 0.260 203 N C -1.740 173.798 175.510 0.046 0.000 1.218 203 N CA -1.320 51.763 53.050 0.055 0.000 0.904 203 N CB 1.041 39.593 38.487 0.109 0.000 1.065 203 N HN 0.412 nan 8.380 nan 0.000 0.462 204 P HA -0.093 nan 4.420 nan 0.000 0.225 204 P C -0.293 177.107 177.300 0.167 0.000 1.148 204 P CA 0.927 64.042 63.100 0.025 0.000 0.779 204 P CB -0.132 31.505 31.700 -0.105 0.000 0.780 205 T N -3.272 111.410 114.554 0.214 0.000 0.541 205 T HA -0.157 4.202 4.350 0.015 0.000 0.774 205 T C 0.248 175.140 174.700 0.320 0.000 0.992 205 T CA 0.181 62.413 62.100 0.220 0.000 4.077 205 T CB -1.684 67.280 68.868 0.160 0.000 2.303 205 T HN 0.273 nan 8.240 nan 0.000 0.398 206 N N -0.192 118.601 118.700 0.155 0.000 2.322 206 N HA 0.389 5.138 4.740 0.015 0.000 0.216 206 N C -0.108 175.325 175.510 -0.130 0.000 1.144 206 N CA -0.060 52.989 53.050 -0.002 0.000 0.830 206 N CB 0.398 38.856 38.487 -0.049 0.000 1.034 206 N HN 0.844 nan 8.380 nan 0.000 0.484 207 V N 1.306 121.253 119.914 0.056 0.000 2.380 207 V HA 0.288 4.417 4.120 0.015 0.000 0.286 207 V C -1.148 175.141 176.094 0.325 0.000 1.015 207 V CA -0.852 61.489 62.300 0.068 0.000 0.834 207 V CB 0.503 32.362 31.823 0.059 0.000 1.009 207 V HN 0.159 nan 8.190 nan 0.000 0.428 208 W N 4.102 125.452 121.300 0.083 0.000 2.314 208 W HA 0.558 5.228 4.660 0.017 0.000 0.310 208 W C 0.526 177.150 176.519 0.176 0.000 1.075 208 W CA -1.533 55.863 57.345 0.084 0.000 1.253 208 W CB 0.646 30.116 29.460 0.017 0.000 1.238 208 W HN 0.381 nan 8.180 nan 0.000 0.440 209 R N 3.992 124.695 120.500 0.339 0.000 2.408 209 R HA 0.458 4.806 4.340 0.015 0.000 0.308 209 R C -0.058 176.419 176.300 0.295 0.000 1.210 209 R CA -0.001 56.273 56.100 0.291 0.000 1.115 209 R CB 0.223 30.631 30.300 0.179 0.000 1.127 209 R HN 0.351 nan 8.270 nan 0.000 0.523 210 M N 0.879 120.757 119.600 0.463 0.000 2.457 210 M HA 0.284 4.772 4.480 0.015 0.000 0.300 210 M C -0.140 176.548 176.300 0.647 0.000 1.141 210 M CA -0.888 54.663 55.300 0.418 0.000 0.901 210 M CB 2.507 35.244 32.600 0.229 0.000 1.687 210 M HN 0.374 nan 8.290 nan 0.000 0.449 211 S N 1.780 117.727 115.700 0.411 0.000 2.610 211 S HA 0.619 5.098 4.470 0.015 0.000 0.273 211 S C -0.106 174.741 174.600 0.412 0.000 1.274 211 S CA -0.916 57.506 58.200 0.370 0.000 1.023 211 S CB 1.383 64.705 63.200 0.203 0.000 0.962 211 S HN 0.727 nan 8.310 nan 0.000 0.523 212 R N 0.220 120.878 120.500 0.263 0.000 2.652 212 R HA 0.443 4.792 4.340 0.015 0.000 0.272 212 R C -0.284 176.087 176.300 0.118 0.000 1.162 212 R CA -0.660 55.563 56.100 0.205 0.000 1.199 212 R CB 0.151 30.364 30.300 -0.145 0.000 1.166 212 R HN 0.579 nan 8.270 nan 0.000 0.597 213 L N 1.957 123.231 121.223 0.084 0.000 2.371 213 L HA 0.178 4.526 4.340 0.015 0.000 0.272 213 L C 0.064 176.938 176.870 0.008 0.000 1.124 213 L CA -0.512 54.352 54.840 0.040 0.000 0.816 213 L CB 0.759 42.837 42.059 0.031 0.000 1.129 213 L HN 0.738 nan 8.230 nan 0.000 0.448 214 N N 0.667 119.369 118.700 0.004 0.000 2.502 214 N HA 0.290 5.039 4.740 0.015 0.000 0.280 214 N C 0.883 176.390 175.510 -0.005 0.000 1.223 214 N CA -0.471 52.576 53.050 -0.004 0.000 0.966 214 N CB 0.739 39.225 38.487 -0.000 0.000 1.203 214 N HN 0.516 nan 8.380 nan 0.000 0.565 215 G N -1.077 107.721 108.800 -0.004 0.000 2.535 215 G HA2 -0.213 3.756 3.960 0.015 0.000 0.218 215 G HA3 -0.213 3.756 3.960 0.015 0.000 0.218 215 G C 0.396 175.295 174.900 -0.001 0.000 1.122 215 G CA 0.371 45.471 45.100 -0.000 0.000 0.769 215 G HN 0.662 nan 8.290 nan 0.000 0.549 216 N N 0.199 118.896 118.700 -0.006 0.000 2.205 216 N HA 0.067 4.816 4.740 0.015 0.000 0.201 216 N C 0.219 175.715 175.510 -0.024 0.000 1.128 216 N CA -0.044 53.000 53.050 -0.011 0.000 0.867 216 N CB 0.658 39.140 38.487 -0.010 0.000 0.996 216 N HN 0.015 nan 8.380 nan 0.000 0.503 217 S N 0.974 116.659 115.700 -0.025 0.000 2.549 217 S HA 0.150 4.629 4.470 0.015 0.000 0.286 217 S C 1.772 176.322 174.600 -0.082 0.000 1.314 217 S CA -0.278 57.894 58.200 -0.048 0.000 1.062 217 S CB 1.000 64.179 63.200 -0.035 0.000 0.865 217 S HN 0.202 nan 8.310 nan 0.000 0.498 218 L N 2.284 123.421 121.223 -0.142 0.000 2.291 218 L HA -0.082 4.267 4.340 0.015 0.000 0.214 218 L C 2.197 178.800 176.870 -0.444 0.000 1.120 218 L CA 1.064 55.756 54.840 -0.247 0.000 0.799 218 L CB -0.385 41.509 42.059 -0.275 0.000 0.925 218 L HN 0.717 nan 8.230 nan 0.000 0.446 219 E N 0.062 120.067 120.200 -0.325 0.000 2.158 219 E HA -0.125 4.234 4.350 0.015 0.000 0.191 219 E C 0.952 177.594 176.600 0.070 0.000 0.982 219 E CA -0.144 56.093 56.400 -0.271 0.000 0.823 219 E CB 0.023 29.663 29.700 -0.101 0.000 0.766 219 E HN 0.264 nan 8.360 nan 0.000 0.468 220 R N 1.750 122.267 120.500 0.029 0.000 2.486 220 R HA -0.084 4.265 4.340 0.015 0.000 0.304 220 R C 0.933 177.327 176.300 0.157 0.000 0.913 220 R CA 0.145 56.287 56.100 0.070 0.000 1.124 220 R CB 0.421 30.739 30.300 0.030 0.000 0.891 220 R HN 0.095 nan 8.270 nan 0.000 0.410 221 V N 1.446 121.413 119.914 0.088 0.000 3.605 221 V HA 0.450 4.579 4.120 0.015 0.000 0.284 221 V C 0.952 177.070 176.094 0.040 0.000 1.386 221 V CA 0.900 63.250 62.300 0.083 0.000 1.053 221 V CB 0.610 32.437 31.823 0.007 0.000 0.857 221 V HN 0.966 nan 8.190 nan 0.000 0.436 222 G N -0.131 108.638 108.800 -0.052 0.000 2.336 222 G HA2 -0.185 3.784 3.960 0.015 0.000 0.194 222 G HA3 -0.185 3.784 3.960 0.015 0.000 0.194 222 G C 0.145 174.969 174.900 -0.127 0.000 0.999 222 G CA 0.138 45.243 45.100 0.009 0.000 0.669 222 G HN 0.767 nan 8.290 nan 0.000 0.482 223 H N 3.609 122.340 119.070 -0.565 0.000 2.929 223 H HA 0.228 4.793 4.556 0.015 0.000 0.317 223 H C -0.416 174.827 175.328 -0.142 0.000 1.031 223 H CA -0.283 55.521 56.048 -0.406 0.000 1.466 223 H CB 1.702 31.156 29.762 -0.513 0.000 1.482 223 H HN 0.174 nan 8.280 nan 0.000 0.561 224 P HA -0.144 nan 4.420 nan 0.000 0.216 224 P C 0.732 178.097 177.300 0.109 0.000 1.150 224 P CA 1.615 64.717 63.100 0.004 0.000 0.843 224 P CB 0.168 31.830 31.700 -0.064 0.000 0.787 225 T N -4.240 110.498 114.554 0.307 0.000 3.293 225 T HA 0.181 4.539 4.350 0.015 0.000 0.276 225 T C 0.445 175.183 174.700 0.063 0.000 1.003 225 T CA -0.629 61.566 62.100 0.159 0.000 0.916 225 T CB -0.528 68.422 68.868 0.137 0.000 1.134 225 T HN 0.056 nan 8.240 nan 0.000 0.530 226 Q N 2.105 121.937 119.800 0.053 0.000 2.269 226 Q HA 0.074 4.423 4.340 0.015 0.000 0.300 226 Q C -0.484 175.497 176.000 -0.032 0.000 1.070 226 Q CA 0.457 56.212 55.803 -0.080 0.000 0.957 226 Q CB 0.484 29.192 28.738 -0.050 0.000 1.131 226 Q HN 0.462 nan 8.270 nan 0.000 0.377 227 K N 5.734 126.089 120.400 -0.075 0.000 2.174 227 K HA 0.368 4.696 4.320 0.015 0.000 0.275 227 K C -2.259 174.343 176.600 0.004 0.000 1.015 227 K CA -1.772 54.512 56.287 -0.004 0.000 0.933 227 K CB 0.832 33.237 32.500 -0.159 0.000 1.025 227 K HN 0.527 nan 8.250 nan 0.000 0.463 228 P HA -0.015 nan 4.420 nan 0.000 0.271 228 P C -0.096 177.178 177.300 -0.044 0.000 1.216 228 P CA 0.042 63.155 63.100 0.022 0.000 0.771 228 P CB 1.345 33.097 31.700 0.086 0.000 0.864 229 A N 4.205 126.998 122.820 -0.045 0.000 1.986 229 A HA -0.179 4.150 4.320 0.015 0.000 0.220 229 A C 2.254 179.789 177.584 -0.083 0.000 1.171 229 A CA 2.178 54.179 52.037 -0.060 0.000 0.640 229 A CB -1.480 17.486 19.000 -0.057 0.000 0.811 229 A HN 0.597 nan 8.150 nan 0.000 0.451 230 A N -0.711 122.054 122.820 -0.090 0.000 1.917 230 A HA -0.088 4.241 4.320 0.015 0.000 0.219 230 A C 2.371 179.852 177.584 -0.173 0.000 1.182 230 A CA 2.002 53.964 52.037 -0.124 0.000 0.633 230 A CB -1.074 17.864 19.000 -0.103 0.000 0.819 230 A HN 0.916 nan 8.150 nan 0.000 0.448 231 V N 0.195 119.996 119.914 -0.188 0.000 2.379 231 V HA -0.144 3.984 4.120 0.015 0.000 0.245 231 V C 2.160 178.241 176.094 -0.023 0.000 1.044 231 V CA 1.833 64.029 62.300 -0.174 0.000 1.036 231 V CB -0.462 31.142 31.823 -0.366 0.000 0.664 231 V HN 0.496 nan 8.190 nan 0.000 0.453 232 I N 0.191 120.753 120.570 -0.014 0.000 2.315 232 I HA -0.180 3.999 4.170 0.015 0.000 0.248 232 I C 2.491 178.594 176.117 -0.024 0.000 1.117 232 I CA 1.579 62.897 61.300 0.031 0.000 1.404 232 I CB -1.529 36.470 38.000 -0.003 0.000 1.071 232 I HN 0.462 nan 8.210 nan 0.000 0.419 233 E N 0.617 120.771 120.200 -0.078 0.000 2.058 233 E HA -0.260 4.099 4.350 0.015 0.000 0.194 233 E C 2.368 178.885 176.600 -0.138 0.000 0.997 233 E CA 1.300 57.639 56.400 -0.103 0.000 0.801 233 E CB -0.142 29.485 29.700 -0.121 0.000 0.746 233 E HN 0.329 nan 8.360 nan 0.000 0.450 234 R N 0.653 121.024 120.500 -0.215 0.000 2.091 234 R HA -0.158 4.191 4.340 0.015 0.000 0.238 234 R C 2.320 178.507 176.300 -0.188 0.000 1.136 234 R CA 1.078 56.985 56.100 -0.321 0.000 0.959 234 R CB -0.163 29.720 30.300 -0.695 0.000 0.856 234 R HN 0.151 nan 8.270 nan 0.000 0.437 235 L N -0.177 121.011 121.223 -0.058 0.000 2.027 235 L HA -0.163 4.186 4.340 0.015 0.000 0.206 235 L C 2.430 179.272 176.870 -0.045 0.000 1.074 235 L CA 1.009 55.850 54.840 0.002 0.000 0.745 235 L CB -0.395 41.713 42.059 0.082 0.000 0.898 235 L HN 0.074 nan 8.230 nan 0.000 0.433 236 V N -0.119 119.774 119.914 -0.036 0.000 2.332 236 V HA -0.296 3.833 4.120 0.015 0.000 0.248 236 V C 2.606 178.678 176.094 -0.037 0.000 1.055 236 V CA 1.819 64.100 62.300 -0.033 0.000 1.038 236 V CB -0.652 31.152 31.823 -0.031 0.000 0.651 236 V HN 0.409 nan 8.190 nan 0.000 0.450 237 R N -0.048 120.413 120.500 -0.066 0.000 2.092 237 R HA -0.031 4.318 4.340 0.015 0.000 0.231 237 R C 2.347 178.606 176.300 -0.068 0.000 1.119 237 R CA 1.422 57.484 56.100 -0.064 0.000 0.970 237 R CB -0.455 29.779 30.300 -0.108 0.000 0.864 237 R HN 0.535 nan 8.270 nan 0.000 0.440 238 A N 0.532 123.268 122.820 -0.139 0.000 1.975 238 A HA 0.059 4.388 4.320 0.015 0.000 0.215 238 A C 1.688 179.202 177.584 -0.116 0.000 1.170 238 A CA 0.701 52.581 52.037 -0.262 0.000 0.656 238 A CB 0.095 18.908 19.000 -0.311 0.000 0.821 238 A HN 0.158 nan 8.150 nan 0.000 0.449 239 L N 0.267 121.479 121.223 -0.018 0.000 2.818 239 L HA 0.233 4.582 4.340 0.015 0.000 0.243 239 L C 0.248 177.255 176.870 0.228 0.000 1.185 239 L CA 0.222 55.120 54.840 0.096 0.000 0.988 239 L CB -0.048 41.924 42.059 -0.144 0.000 1.292 239 L HN 0.414 nan 8.230 nan 0.000 0.519 240 S N -1.476 114.349 115.700 0.209 0.000 2.537 240 S HA 0.502 4.981 4.470 0.015 0.000 0.271 240 S C -0.834 173.646 174.600 -0.200 0.000 1.148 240 S CA -0.906 57.237 58.200 -0.093 0.000 0.868 240 S CB 1.487 64.600 63.200 -0.145 0.000 1.115 240 S HN 0.316 nan 8.310 nan 0.000 0.461 241 H N -0.691 118.103 119.070 -0.461 0.000 2.544 241 H HA 0.790 5.353 4.556 0.012 0.000 0.342 241 H C -3.186 172.034 175.328 -0.181 0.000 1.185 241 H CA -2.426 53.374 56.048 -0.414 0.000 1.264 241 H CB -0.545 28.747 29.762 -0.784 0.000 1.607 241 H HN 0.343 nan 8.280 nan 0.000 0.550 242 P HA 0.041 nan 4.420 nan 0.000 0.265 242 P C 0.930 178.264 177.300 0.056 0.000 1.193 242 P CA 1.914 65.034 63.100 0.034 0.000 0.765 242 P CB 0.607 32.333 31.700 0.043 0.000 0.823 243 G N 1.579 110.392 108.800 0.022 0.000 2.179 243 G HA2 -0.249 3.719 3.960 0.015 0.000 0.260 243 G HA3 -0.249 3.719 3.960 0.015 0.000 0.260 243 G C 0.425 175.325 174.900 0.001 0.000 0.977 243 G CA 0.407 45.521 45.100 0.023 0.000 0.641 243 G HN 0.793 nan 8.290 nan 0.000 0.533 244 S N -0.555 115.102 115.700 -0.072 0.000 2.669 244 S HA 0.711 5.189 4.470 0.015 0.000 0.270 244 S C 0.129 174.658 174.600 -0.118 0.000 1.225 244 S CA 0.417 58.522 58.200 -0.159 0.000 0.991 244 S CB 1.790 64.643 63.200 -0.579 0.000 0.987 244 S HN 0.544 nan 8.310 nan 0.000 0.552 245 T N 1.629 116.126 114.554 -0.095 0.000 2.767 245 T HA 0.504 4.863 4.350 0.015 0.000 0.288 245 T C -0.510 174.161 174.700 -0.047 0.000 0.963 245 T CA -0.531 61.535 62.100 -0.055 0.000 1.019 245 T CB 0.858 69.707 68.868 -0.032 0.000 0.923 245 T HN 0.521 nan 8.240 nan 0.000 0.468 246 V N 4.839 124.742 119.914 -0.018 0.000 2.398 246 V HA 0.530 4.659 4.120 0.015 0.000 0.286 246 V C -0.318 175.782 176.094 0.011 0.000 1.026 246 V CA -0.868 61.430 62.300 -0.002 0.000 0.868 246 V CB 1.410 33.241 31.823 0.013 0.000 0.982 246 V HN 0.670 nan 8.190 nan 0.000 0.443 247 L N 4.149 125.368 121.223 -0.007 0.000 2.346 247 L HA 0.818 5.166 4.340 0.015 0.000 0.276 247 L C -0.946 175.862 176.870 -0.103 0.000 1.006 247 L CA 0.193 55.018 54.840 -0.025 0.000 0.817 247 L CB 1.896 43.951 42.059 -0.006 0.000 1.272 247 L HN 0.687 nan 8.230 nan 0.000 0.421 248 D N 3.478 123.802 120.400 -0.126 0.000 2.479 248 D HA 0.227 4.875 4.640 0.015 0.000 0.246 248 D C -0.385 175.743 176.300 -0.286 0.000 1.336 248 D CA -0.279 53.557 54.000 -0.273 0.000 0.967 248 D CB 0.716 41.448 40.800 -0.113 0.000 1.275 248 D HN 0.401 nan 8.370 nan 0.000 0.577 249 F N 1.595 121.348 119.950 -0.328 0.000 2.660 249 F HA 0.456 4.992 4.527 0.015 0.000 0.302 249 F C 0.059 175.411 175.800 -0.746 0.000 1.103 249 F CA -0.657 57.020 58.000 -0.537 0.000 1.340 249 F CB -0.184 38.425 39.000 -0.652 0.000 1.048 249 F HN 0.011 nan 8.300 nan 0.000 0.551 250 F N 0.285 120.083 119.950 -0.254 0.000 2.677 250 F HA 0.583 5.119 4.527 0.014 0.000 0.388 250 F C 1.601 177.255 175.800 -0.242 0.000 1.400 250 F CA -1.208 56.662 58.000 -0.217 0.000 1.162 250 F CB -0.004 38.853 39.000 -0.237 0.000 1.135 250 F HN 0.080 nan 8.300 nan 0.000 0.516 251 A N 0.206 122.917 122.820 -0.182 0.000 2.093 251 A HA 0.091 4.420 4.320 0.015 0.000 0.222 251 A C 2.422 179.986 177.584 -0.034 0.000 1.162 251 A CA 1.878 53.833 52.037 -0.138 0.000 0.655 251 A CB -1.085 17.807 19.000 -0.180 0.000 0.805 251 A HN 0.794 nan 8.150 nan 0.000 0.461 252 G N -0.598 108.172 108.800 -0.050 0.000 2.774 252 G HA2 -0.498 3.470 3.960 0.015 0.000 0.342 252 G HA3 -0.498 3.470 3.960 0.015 0.000 0.342 252 G C 1.653 176.710 174.900 0.263 0.000 1.185 252 G CA 2.426 47.519 45.100 -0.012 0.000 0.956 252 G HN 1.718 nan 8.290 nan 0.000 0.561 253 S N 0.937 116.575 115.700 -0.102 0.000 2.527 253 S HA 0.394 4.873 4.470 0.015 0.000 0.222 253 S C 2.241 176.942 174.600 0.170 0.000 0.985 253 S CA 1.359 59.556 58.200 -0.004 0.000 0.921 253 S CB 0.272 63.350 63.200 -0.203 0.000 0.772 253 S HN 2.767 nan 8.310 nan 0.000 0.529 254 G N 0.551 109.530 108.800 0.298 0.000 2.141 254 G HA2 -0.295 3.674 3.960 0.015 0.000 0.242 254 G HA3 -0.295 3.674 3.960 0.015 0.000 0.242 254 G C 0.676 175.584 174.900 0.014 0.000 0.982 254 G CA 0.342 45.616 45.100 0.291 0.000 0.662 254 G HN 0.927 nan 8.290 nan 0.000 0.527 255 V N 0.464 120.371 119.914 -0.013 0.000 2.469 255 V HA -0.170 3.959 4.120 0.015 0.000 0.251 255 V C 2.722 178.785 176.094 -0.051 0.000 1.064 255 V CA 3.537 65.807 62.300 -0.051 0.000 1.066 255 V CB -0.581 31.207 31.823 -0.058 0.000 0.667 255 V HN 0.551 nan 8.190 nan 0.000 0.461 256 T N 0.588 115.134 114.554 -0.013 0.000 2.720 256 T HA -0.159 4.200 4.350 0.015 0.000 0.268 256 T C 2.010 176.709 174.700 -0.001 0.000 1.037 256 T CA 1.758 63.860 62.100 0.003 0.000 1.144 256 T CB -0.572 68.317 68.868 0.034 0.000 0.864 256 T HN 0.720 nan 8.240 nan 0.000 0.444 257 A N 1.614 124.434 122.820 0.000 0.000 1.902 257 A HA -0.118 4.211 4.320 0.015 0.000 0.217 257 A C 2.289 179.722 177.584 -0.252 0.000 1.181 257 A CA 1.883 53.882 52.037 -0.065 0.000 0.623 257 A CB -0.609 18.316 19.000 -0.126 0.000 0.818 257 A HN 0.452 nan 8.150 nan 0.000 0.443 258 R N -0.342 119.999 120.500 -0.265 0.000 2.073 258 R HA -0.107 4.242 4.340 0.015 0.000 0.234 258 R C 1.895 178.075 176.300 -0.199 0.000 1.134 258 R CA 1.909 57.851 56.100 -0.263 0.000 0.952 258 R CB -0.437 29.760 30.300 -0.172 0.000 0.850 258 R HN 0.292 nan 8.270 nan 0.000 0.433 259 V N 1.154 120.991 119.914 -0.127 0.000 2.358 259 V HA -0.202 3.927 4.120 0.015 0.000 0.246 259 V C 2.540 178.583 176.094 -0.086 0.000 1.047 259 V CA 1.847 64.090 62.300 -0.095 0.000 1.035 259 V CB -0.777 31.008 31.823 -0.063 0.000 0.658 259 V HN 0.562 nan 8.190 nan 0.000 0.452 260 A N 0.113 122.898 122.820 -0.058 0.000 1.883 260 A HA -0.202 4.127 4.320 0.015 0.000 0.217 260 A C 2.190 179.774 177.584 -0.000 0.000 1.186 260 A CA 2.083 54.133 52.037 0.021 0.000 0.624 260 A CB -0.577 18.510 19.000 0.145 0.000 0.822 260 A HN 0.506 nan 8.150 nan 0.000 0.444 261 I N -0.612 119.824 120.570 -0.223 0.000 2.179 261 I HA -0.335 3.843 4.170 0.015 0.000 0.242 261 I C 2.809 178.786 176.117 -0.233 0.000 1.088 261 I CA 1.715 62.787 61.300 -0.380 0.000 1.357 261 I CB -0.511 36.997 38.000 -0.820 0.000 1.051 261 I HN 0.443 nan 8.210 nan 0.000 0.409 262 Q N 0.302 119.975 119.800 -0.211 0.000 2.170 262 Q HA -0.185 4.164 4.340 0.015 0.000 0.203 262 Q C 1.473 177.426 176.000 -0.079 0.000 0.976 262 Q CA 1.071 56.790 55.803 -0.139 0.000 0.858 262 Q CB 0.014 28.679 28.738 -0.123 0.000 0.907 262 Q HN 0.445 nan 8.270 nan 0.000 0.433 263 E N -0.883 119.281 120.200 -0.059 0.000 2.465 263 E HA 0.092 4.450 4.350 0.015 0.000 0.191 263 E C 0.718 177.315 176.600 -0.005 0.000 1.053 263 E CA 0.506 56.886 56.400 -0.033 0.000 0.869 263 E CB 0.819 30.498 29.700 -0.036 0.000 0.977 263 E HN 0.454 nan 8.360 nan 0.000 0.483 264 G N 2.100 110.908 108.800 0.013 0.000 2.160 264 G HA2 -0.304 3.665 3.960 0.015 0.000 0.244 264 G HA3 -0.304 3.665 3.960 0.015 0.000 0.244 264 G C 0.183 175.113 174.900 0.049 0.000 1.022 264 G CA 0.262 45.388 45.100 0.043 0.000 0.741 264 G HN 0.107 nan 8.290 nan 0.000 0.508 265 R N -0.071 120.467 120.500 0.064 0.000 2.720 265 R HA 0.625 4.973 4.340 0.015 0.000 0.272 265 R C 0.361 176.702 176.300 0.068 0.000 0.991 265 R CA -0.866 55.257 56.100 0.039 0.000 1.010 265 R CB 0.459 30.766 30.300 0.011 0.000 1.141 265 R HN 0.211 nan 8.270 nan 0.000 0.494 266 N N -0.410 118.265 118.700 -0.041 0.000 2.493 266 N HA 0.388 5.137 4.740 0.015 0.000 0.275 266 N C -0.786 174.679 175.510 -0.076 0.000 1.186 266 N CA -0.179 52.752 53.050 -0.198 0.000 0.978 266 N CB 1.572 39.972 38.487 -0.145 0.000 1.184 266 N HN 0.624 nan 8.380 nan 0.000 0.487 267 S N -0.350 115.302 115.700 -0.080 0.000 2.550 267 S HA 0.659 5.138 4.470 0.015 0.000 0.270 267 S C -1.080 173.631 174.600 0.185 0.000 1.145 267 S CA -0.877 57.415 58.200 0.153 0.000 0.852 267 S CB 1.018 64.434 63.200 0.360 0.000 1.119 267 S HN 0.386 nan 8.310 nan 0.000 0.465 268 I N 1.611 122.276 120.570 0.159 0.000 2.468 268 I HA 0.420 4.599 4.170 0.015 0.000 0.284 268 I C -1.145 175.081 176.117 0.183 0.000 1.038 268 I CA -0.488 60.915 61.300 0.172 0.000 1.083 268 I CB 1.594 39.597 38.000 0.005 0.000 1.223 268 I HN 0.708 nan 8.210 nan 0.000 0.443 269 C N 4.047 123.538 119.300 0.318 0.000 2.396 269 C HA 0.791 5.260 4.460 0.015 0.000 0.321 269 C C 0.377 175.558 174.990 0.319 0.000 1.233 269 C CA -0.503 58.709 59.018 0.323 0.000 1.440 269 C CB 1.306 29.390 27.740 0.572 0.000 2.110 269 C HN 0.809 nan 8.230 nan 0.000 0.473 270 T N -0.450 114.117 114.554 0.021 0.000 2.903 270 T HA 0.748 5.107 4.350 0.015 0.000 0.299 270 T C -1.658 172.767 174.700 -0.458 0.000 1.093 270 T CA -0.410 61.627 62.100 -0.105 0.000 1.002 270 T CB 2.224 71.129 68.868 0.061 0.000 1.127 270 T HN 0.723 nan 8.240 nan 0.000 0.488 271 D N 0.079 120.152 120.400 -0.545 0.000 2.736 271 D HA 0.468 5.116 4.640 0.015 0.000 0.223 271 D C 0.642 176.888 176.300 -0.089 0.000 1.231 271 D CA -0.603 53.161 54.000 -0.393 0.000 0.818 271 D CB 2.450 42.827 40.800 -0.704 0.000 1.587 271 D HN 0.679 nan 8.370 nan 0.000 0.463 272 A N 1.759 124.596 122.820 0.027 0.000 2.167 272 A HA 0.348 4.677 4.320 0.015 0.000 0.214 272 A C 0.997 178.639 177.584 0.098 0.000 1.151 272 A CA 0.966 53.048 52.037 0.074 0.000 0.735 272 A CB -0.082 18.979 19.000 0.102 0.000 0.802 272 A HN 0.501 nan 8.150 nan 0.000 0.467 273 A N 0.433 123.329 122.820 0.126 0.000 2.354 273 A HA 0.548 4.877 4.320 0.015 0.000 0.281 273 A C -1.189 176.491 177.584 0.160 0.000 1.174 273 A CA -1.286 50.835 52.037 0.140 0.000 0.828 273 A CB 0.264 19.366 19.000 0.170 0.000 1.099 273 A HN 0.141 nan 8.150 nan 0.000 0.516 274 P HA -0.187 nan 4.420 nan 0.000 0.216 274 P C 1.533 178.865 177.300 0.054 0.000 1.150 274 P CA 1.175 64.323 63.100 0.081 0.000 0.843 274 P CB 0.165 31.888 31.700 0.039 0.000 0.787 275 V N -1.099 118.810 119.914 -0.009 0.000 2.828 275 V HA -0.228 3.901 4.120 0.015 0.000 0.260 275 V C 1.900 177.838 176.094 -0.260 0.000 1.101 275 V CA 1.309 63.490 62.300 -0.199 0.000 1.123 275 V CB -1.408 30.232 31.823 -0.305 0.000 0.704 275 V HN -0.020 nan 8.190 nan 0.000 0.493 276 F N 1.718 121.623 119.950 -0.076 0.000 2.120 276 F HA -0.219 4.316 4.527 0.014 0.000 0.300 276 F C 2.272 178.128 175.800 0.093 0.000 1.095 276 F CA 2.480 60.542 58.000 0.104 0.000 1.249 276 F CB -0.511 38.603 39.000 0.189 0.000 0.995 276 F HN 0.197 nan 8.300 nan 0.000 0.480 277 K N 0.356 120.701 120.400 -0.092 0.000 2.063 277 K HA -0.242 4.087 4.320 0.015 0.000 0.208 277 K C 2.025 178.512 176.600 -0.189 0.000 1.048 277 K CA 2.104 58.304 56.287 -0.145 0.000 0.928 277 K CB -0.282 32.245 32.500 0.044 0.000 0.713 277 K HN 0.441 nan 8.250 nan 0.000 0.442 278 E N -0.610 119.474 120.200 -0.192 0.000 2.051 278 E HA -0.211 4.148 4.350 0.015 0.000 0.192 278 E C 2.055 178.587 176.600 -0.114 0.000 0.991 278 E CA 1.523 57.816 56.400 -0.179 0.000 0.799 278 E CB -0.206 29.346 29.700 -0.247 0.000 0.748 278 E HN 0.359 nan 8.360 nan 0.000 0.449 279 Y N -0.385 119.863 120.300 -0.086 0.000 2.165 279 Y HA -0.252 4.306 4.550 0.014 0.000 0.286 279 Y C 2.224 177.983 175.900 -0.236 0.000 1.155 279 Y CA 0.961 59.002 58.100 -0.098 0.000 1.164 279 Y CB -1.153 37.336 38.460 0.048 0.000 0.978 279 Y HN 0.176 nan 8.280 nan 0.000 0.513 280 Y N 1.057 121.139 120.300 -0.365 0.000 2.128 280 Y HA -0.318 4.241 4.550 0.014 0.000 0.284 280 Y C 2.422 178.043 175.900 -0.465 0.000 1.154 280 Y CA 2.120 59.883 58.100 -0.562 0.000 1.149 280 Y CB -0.423 37.415 38.460 -1.038 0.000 0.976 280 Y HN 0.189 nan 8.280 nan 0.000 0.505 281 Q N -0.118 119.564 119.800 -0.196 0.000 2.124 281 Q HA -0.244 4.105 4.340 0.015 0.000 0.202 281 Q C 2.275 178.118 176.000 -0.263 0.000 0.977 281 Q CA 1.767 57.460 55.803 -0.184 0.000 0.850 281 Q CB -0.221 28.451 28.738 -0.109 0.000 0.901 281 Q HN 0.432 nan 8.270 nan 0.000 0.429 282 K N 0.412 120.643 120.400 -0.282 0.000 2.097 282 K HA -0.171 4.157 4.320 0.015 0.000 0.206 282 K C 2.123 178.203 176.600 -0.866 0.000 1.049 282 K CA 0.970 57.002 56.287 -0.425 0.000 0.933 282 K CB 0.217 32.554 32.500 -0.272 0.000 0.717 282 K HN 0.116 nan 8.250 nan 0.000 0.442 283 Q N 0.620 119.978 119.800 -0.735 0.000 2.135 283 Q HA -0.159 4.189 4.340 0.015 0.000 0.204 283 Q C 2.185 177.827 176.000 -0.595 0.000 0.981 283 Q CA 1.206 56.545 55.803 -0.774 0.000 0.856 283 Q CB -0.171 28.244 28.738 -0.537 0.000 0.902 283 Q HN 0.414 nan 8.270 nan 0.000 0.425 284 L N 0.565 121.500 121.223 -0.480 0.000 2.046 284 L HA -0.169 4.180 4.340 0.015 0.000 0.208 284 L C 2.673 179.445 176.870 -0.162 0.000 1.077 284 L CA 1.746 56.424 54.840 -0.271 0.000 0.747 284 L CB -1.224 40.728 42.059 -0.179 0.000 0.896 284 L HN 0.323 nan 8.230 nan 0.000 0.432 285 T N -2.439 111.986 114.554 -0.216 0.000 2.849 285 T HA -0.222 4.137 4.350 0.015 0.000 0.270 285 T C 1.689 176.451 174.700 0.102 0.000 1.066 285 T CA 1.166 63.226 62.100 -0.066 0.000 1.130 285 T CB -0.794 68.032 68.868 -0.070 0.000 0.864 285 T HN 0.297 nan 8.240 nan 0.000 0.481 286 F N 0.929 120.839 119.950 -0.067 0.000 2.365 286 F HA 0.206 4.740 4.527 0.012 0.000 0.300 286 F C 1.654 177.410 175.800 -0.073 0.000 1.090 286 F CA 0.157 58.114 58.000 -0.071 0.000 1.408 286 F CB -0.219 38.725 39.000 -0.092 0.000 1.060 286 F HN 0.169 nan 8.300 nan 0.000 0.534 287 L N 0.199 121.478 121.223 0.093 0.000 2.685 287 L HA 0.081 4.430 4.340 0.015 0.000 0.233 287 L C 0.123 177.036 176.870 0.073 0.000 1.173 287 L CA -0.298 54.558 54.840 0.027 0.000 0.961 287 L CB -0.693 41.318 42.059 -0.079 0.000 1.217 287 L HN 0.106 nan 8.230 nan 0.000 0.478 298 S N 3.359 119.205 115.700 0.244 0.000 2.721 298 S HA 0.684 5.162 4.470 0.015 0.000 0.264 298 S C -1.635 173.140 174.600 0.292 0.000 1.161 298 S CA -0.601 57.705 58.200 0.177 0.000 1.113 298 S CB 0.278 63.537 63.200 0.098 0.000 1.079 298 S HN 0.448 nan 8.310 nan 0.000 0.479 299 Y N 0.892 121.240 120.300 0.080 0.000 2.571 299 Y HA 0.748 5.301 4.550 0.005 0.000 0.341 299 Y C -0.961 175.023 175.900 0.140 0.000 1.076 299 Y CA -1.154 57.033 58.100 0.146 0.000 1.029 299 Y CB 0.888 39.453 38.460 0.175 0.000 1.308 299 Y HN 0.477 nan 8.280 nan 0.000 0.461 300 E N 3.183 123.525 120.200 0.238 0.000 2.199 300 E HA 0.533 4.891 4.350 0.015 0.000 0.265 300 E C -1.464 175.300 176.600 0.273 0.000 0.882 300 E CA -0.865 55.613 56.400 0.130 0.000 0.759 300 E CB 1.247 30.995 29.700 0.081 0.000 1.148 300 E HN 0.662 nan 8.360 nan 0.000 0.412 301 I N 4.557 125.265 120.570 0.230 0.000 2.353 301 I HA 0.315 4.494 4.170 0.015 0.000 0.293 301 I C -0.380 175.880 176.117 0.239 0.000 0.992 301 I CA -0.793 60.701 61.300 0.323 0.000 1.268 301 I CB 1.197 39.394 38.000 0.328 0.000 1.387 301 I HN 0.321 nan 8.210 nan 0.000 0.478 302 V N 5.880 125.941 119.914 0.245 0.000 2.525 302 V HA 0.331 4.459 4.120 0.015 0.000 0.299 302 V C 0.050 176.134 176.094 -0.016 0.000 1.034 302 V CA -0.823 61.540 62.300 0.104 0.000 0.863 302 V CB 2.234 34.093 31.823 0.059 0.000 0.999 302 V HN 0.752 nan 8.190 nan 0.000 0.423 303 E N 2.945 123.034 120.200 -0.184 0.000 2.283 303 E HA 0.643 5.001 4.350 0.015 0.000 0.271 303 E C 0.134 176.492 176.600 -0.404 0.000 1.031 303 E CA 0.367 56.411 56.400 -0.593 0.000 0.868 303 E CB 1.680 31.016 29.700 -0.606 0.000 1.094 303 E HN 1.215 nan 8.360 nan 0.000 0.401 304 G N 1.509 110.028 108.800 -0.468 0.000 3.355 304 G HA2 -0.018 3.951 3.960 0.015 0.000 0.686 304 G HA3 -0.018 3.951 3.960 0.015 0.000 0.686 304 G C 0.334 174.929 174.900 -0.510 0.000 1.097 304 G CA -0.210 44.663 45.100 -0.377 0.000 0.881 304 G HN 0.693 nan 8.290 nan 0.000 0.550 305 A N 1.702 124.134 122.820 -0.647 0.000 2.024 305 A HA 0.280 4.608 4.320 0.015 0.000 0.220 305 A C 2.791 179.710 177.584 -1.108 0.000 1.164 305 A CA 2.631 53.831 52.037 -1.395 0.000 0.643 305 A CB -0.405 18.088 19.000 -0.845 0.000 0.806 305 A HN 2.481 nan 8.150 nan 0.000 0.451 306 A N -0.102 122.403 122.820 -0.525 0.000 2.125 306 A HA -0.103 4.226 4.320 0.015 0.000 0.219 306 A C 1.441 178.883 177.584 -0.237 0.000 1.156 306 A CA 1.299 53.157 52.037 -0.299 0.000 0.671 306 A CB -0.350 18.536 19.000 -0.189 0.000 0.794 306 A HN 0.560 nan 8.150 nan 0.000 0.459 307 N N -1.041 117.484 118.700 -0.292 0.000 2.214 307 N HA 0.114 4.862 4.740 0.015 0.000 0.214 307 N C 0.278 175.781 175.510 -0.010 0.000 1.132 307 N CA -0.094 52.879 53.050 -0.128 0.000 0.856 307 N CB -0.003 38.419 38.487 -0.107 0.000 1.020 307 N HN 0.313 nan 8.380 nan 0.000 0.509 308 F N 1.864 121.804 119.950 -0.017 0.000 2.147 308 F HA -0.120 4.415 4.527 0.013 0.000 0.301 308 F C 2.575 178.374 175.800 -0.002 0.000 1.084 308 F CA 0.963 58.960 58.000 -0.004 0.000 1.268 308 F CB -1.201 37.797 39.000 -0.005 0.000 1.009 308 F HN 0.130 nan 8.300 nan 0.000 0.486 309 G N -0.515 108.397 108.800 0.187 0.000 2.475 309 G HA2 -0.236 3.733 3.960 0.015 0.000 0.220 309 G HA3 -0.236 3.733 3.960 0.015 0.000 0.220 309 G C 1.934 176.876 174.900 0.071 0.000 1.125 309 G CA 1.047 46.208 45.100 0.102 0.000 0.755 309 G HN 0.513 nan 8.290 nan 0.000 0.565 310 A N 0.903 123.763 122.820 0.065 0.000 1.940 310 A HA 0.231 4.559 4.320 0.015 0.000 0.219 310 A C 2.660 180.265 177.584 0.035 0.000 1.176 310 A CA 2.294 54.357 52.037 0.043 0.000 0.631 310 A CB -0.524 18.501 19.000 0.041 0.000 0.814 310 A HN 0.893 nan 8.150 nan 0.000 0.446 311 A N -1.253 121.600 122.820 0.054 0.000 2.218 311 A HA 0.406 4.735 4.320 0.015 0.000 0.209 311 A C 1.867 179.456 177.584 0.008 0.000 1.168 311 A CA 0.457 52.502 52.037 0.014 0.000 0.804 311 A CB -0.258 18.769 19.000 0.044 0.000 0.834 311 A HN 0.435 nan 8.150 nan 0.000 0.482 312 L N -0.782 120.459 121.223 0.030 0.000 2.307 312 L HA 0.037 4.386 4.340 0.015 0.000 0.211 312 L C 1.440 178.318 176.870 0.014 0.000 1.099 312 L CA 0.098 54.950 54.840 0.019 0.000 0.816 312 L CB -0.264 41.813 42.059 0.030 0.000 0.952 312 L HN 0.544 nan 8.230 nan 0.000 0.455 313 Q N 1.813 121.623 119.800 0.016 0.000 2.286 313 Q HA 0.012 4.361 4.340 0.015 0.000 0.290 313 Q C 0.013 176.018 176.000 0.009 0.000 1.049 313 Q CA 0.224 56.035 55.803 0.014 0.000 0.923 313 Q CB 0.698 29.445 28.738 0.014 0.000 1.183 313 Q HN 0.249 nan 8.270 nan 0.000 0.383 314 R N 0.000 120.508 120.500 0.014 0.000 2.786 314 R HA 0.000 4.349 4.340 0.015 0.000 0.208 314 R CA 0.000 56.111 56.100 0.018 0.000 0.921 314 R CB 0.000 30.315 30.300 0.026 0.000 0.687 314 R HN 0.000 nan 8.270 nan 0.000 0.535