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 1nw8_1_A DATA FIRST_RESID 36 DATA SEQUENCE GTTRHVYDVC DCLDTLAKLP DDSVQLIICD PPYNIMPADW 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 ANFGAALQRG 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 3.968 3.960 0.013 0.000 0.244 36 G C 0.000 174.935 174.900 0.058 0.000 0.946 36 G CA 0.000 45.124 45.100 0.040 0.000 0.502 37 T N -0.285 114.304 114.554 0.059 0.000 2.792 37 T HA 0.681 5.039 4.350 0.013 0.000 0.280 37 T C 0.536 175.291 174.700 0.092 0.000 0.990 37 T CA 0.424 62.575 62.100 0.085 0.000 0.960 37 T CB 0.769 69.674 68.868 0.062 0.000 0.939 37 T HN 1.244 nan 8.240 nan 0.000 0.439 38 T N 3.053 117.701 114.554 0.157 0.000 2.934 38 T HA 0.777 5.135 4.350 0.013 0.000 0.283 38 T C -0.230 174.517 174.700 0.077 0.000 1.005 38 T CA -1.010 61.156 62.100 0.109 0.000 1.041 38 T CB 1.101 70.090 68.868 0.203 0.000 1.042 38 T HN 0.531 nan 8.240 nan 0.000 0.505 39 R N 0.750 121.140 120.500 -0.182 0.000 2.637 39 R HA 0.535 4.883 4.340 0.013 0.000 0.291 39 R C -0.736 175.253 176.300 -0.520 0.000 0.963 39 R CA -0.688 55.323 56.100 -0.148 0.000 0.901 39 R CB 1.103 31.380 30.300 -0.038 0.000 1.160 39 R HN 0.743 nan 8.270 nan 0.000 0.457 40 H N 1.582 120.774 119.070 0.204 0.000 2.924 40 H HA 0.367 4.929 4.556 0.009 0.000 0.333 40 H C -0.958 174.552 175.328 0.303 0.000 0.979 40 H CA -0.650 55.550 56.048 0.254 0.000 1.326 40 H CB 1.609 31.542 29.762 0.285 0.000 1.600 40 H HN 0.160 nan 8.280 nan 0.000 0.520 41 V N 4.694 124.819 119.914 0.353 0.000 2.581 41 V HA 0.334 4.461 4.120 0.013 0.000 0.303 41 V C -0.564 175.772 176.094 0.405 0.000 1.041 41 V CA -0.815 61.681 62.300 0.328 0.000 0.907 41 V CB 1.174 33.181 31.823 0.307 0.000 0.994 41 V HN 0.704 nan 8.190 nan 0.000 0.442 42 Y N 1.260 121.596 120.300 0.059 0.000 2.615 42 Y HA 0.948 5.506 4.550 0.013 0.000 0.341 42 Y C -1.091 174.835 175.900 0.044 0.000 1.089 42 Y CA -1.381 56.730 58.100 0.019 0.000 1.049 42 Y CB 2.155 40.238 38.460 -0.629 0.000 1.296 42 Y HN 0.569 nan 8.280 nan 0.000 0.470 43 D N -0.319 120.196 120.400 0.192 0.000 2.798 43 D HA 0.315 4.963 4.640 0.013 0.000 0.265 43 D C -1.975 174.476 176.300 0.252 0.000 1.223 43 D CA -0.492 53.527 54.000 0.033 0.000 0.743 43 D CB 2.491 43.239 40.800 -0.086 0.000 1.276 43 D HN 0.565 nan 8.370 nan 0.000 0.421 44 V N 1.765 121.783 119.914 0.172 0.000 2.368 44 V HA 0.531 4.659 4.120 0.013 0.000 0.266 44 V C 0.001 176.144 176.094 0.082 0.000 1.045 44 V CA -0.098 62.305 62.300 0.173 0.000 0.899 44 V CB 0.263 32.182 31.823 0.161 0.000 1.006 44 V HN 0.633 nan 8.190 nan 0.000 0.470 45 C N 3.210 122.546 119.300 0.060 0.000 3.288 45 C HA 0.377 4.845 4.460 0.013 0.000 0.318 45 C C -0.343 174.654 174.990 0.012 0.000 1.356 45 C CA -1.157 57.886 59.018 0.042 0.000 1.359 45 C CB 2.129 29.912 27.740 0.073 0.000 1.688 45 C HN 0.848 nan 8.230 nan 0.000 0.467 46 D N 0.505 120.911 120.400 0.010 0.000 2.345 46 D HA 0.103 4.751 4.640 0.013 0.000 0.247 46 D C 1.363 177.605 176.300 -0.096 0.000 1.108 46 D CA -0.063 53.933 54.000 -0.007 0.000 0.894 46 D CB 1.390 42.205 40.800 0.025 0.000 1.203 46 D HN 0.856 nan 8.370 nan 0.000 0.430 47 C N 3.606 122.778 119.300 -0.213 0.000 2.398 47 C HA -0.153 4.315 4.460 0.013 0.000 0.276 47 C C 2.758 177.490 174.990 -0.430 0.000 1.222 47 C CA 0.235 58.967 59.018 -0.477 0.000 1.746 47 C CB -1.499 25.696 27.740 -0.908 0.000 2.039 47 C HN 0.702 nan 8.230 nan 0.000 0.470 48 L N 1.060 122.119 121.223 -0.273 0.000 2.046 48 L HA -0.113 4.235 4.340 0.013 0.000 0.208 48 L C 2.663 179.457 176.870 -0.127 0.000 1.077 48 L CA 1.924 56.644 54.840 -0.199 0.000 0.747 48 L CB -0.858 41.135 42.059 -0.112 0.000 0.896 48 L HN 0.311 nan 8.230 nan 0.000 0.432 49 D N -0.556 119.800 120.400 -0.073 0.000 2.144 49 D HA -0.149 4.499 4.640 0.013 0.000 0.199 49 D C 2.154 178.468 176.300 0.023 0.000 0.984 49 D CA 1.489 55.479 54.000 -0.016 0.000 0.834 49 D CB -0.121 40.682 40.800 0.006 0.000 0.955 49 D HN 0.241 nan 8.370 nan 0.000 0.465 50 T N 0.828 115.380 114.554 -0.003 0.000 2.701 50 T HA -0.033 4.325 4.350 0.013 0.000 0.263 50 T C 2.238 176.898 174.700 -0.067 0.000 1.040 50 T CA 0.492 62.630 62.100 0.063 0.000 1.147 50 T CB -0.230 68.617 68.868 -0.036 0.000 0.865 50 T HN 0.085 nan 8.240 nan 0.000 0.426 51 L N 0.936 122.050 121.223 -0.181 0.000 2.083 51 L HA -0.066 4.282 4.340 0.013 0.000 0.209 51 L C 2.944 179.759 176.870 -0.092 0.000 1.083 51 L CA 1.148 55.877 54.840 -0.184 0.000 0.752 51 L CB -0.610 41.279 42.059 -0.283 0.000 0.899 51 L HN 0.219 nan 8.230 nan 0.000 0.433 52 A N -0.181 122.601 122.820 -0.063 0.000 2.076 52 A HA -0.200 4.128 4.320 0.013 0.000 0.220 52 A C 2.195 179.787 177.584 0.014 0.000 1.160 52 A CA 1.535 53.557 52.037 -0.025 0.000 0.653 52 A CB -0.318 18.671 19.000 -0.019 0.000 0.801 52 A HN 0.383 nan 8.150 nan 0.000 0.455 53 K N -0.846 119.590 120.400 0.060 0.000 2.393 53 K HA 0.279 4.606 4.320 0.013 0.000 0.193 53 K C -0.358 176.304 176.600 0.104 0.000 1.026 53 K CA -0.074 56.286 56.287 0.122 0.000 1.064 53 K CB 0.098 32.755 32.500 0.262 0.000 0.833 53 K HN 0.399 nan 8.250 nan 0.000 0.521 54 L N 2.627 123.861 121.223 0.018 0.000 2.289 54 L HA 0.304 4.652 4.340 0.013 0.000 0.285 54 L C -2.287 174.582 176.870 -0.002 0.000 1.049 54 L CA -2.362 52.469 54.840 -0.016 0.000 0.804 54 L CB 0.661 42.662 42.059 -0.096 0.000 1.195 54 L HN -0.186 nan 8.230 nan 0.000 0.428 55 P HA 0.087 nan 4.420 nan 0.000 0.273 55 P C -1.098 176.206 177.300 0.008 0.000 1.250 55 P CA -0.525 62.582 63.100 0.012 0.000 0.793 55 P CB 0.455 32.167 31.700 0.019 0.000 1.011 56 D N 0.818 121.224 120.400 0.010 0.000 2.443 56 D HA 0.015 4.662 4.640 0.013 0.000 0.239 56 D C 0.083 176.396 176.300 0.022 0.000 1.136 56 D CA 0.706 54.714 54.000 0.013 0.000 0.879 56 D CB -0.387 40.420 40.800 0.012 0.000 1.195 56 D HN 0.398 nan 8.370 nan 0.000 0.443 57 D N 0.707 121.124 120.400 0.030 0.000 2.686 57 D HA -0.167 4.481 4.640 0.013 0.000 0.235 57 D C 0.363 176.686 176.300 0.038 0.000 1.160 57 D CA 0.946 54.971 54.000 0.041 0.000 0.645 57 D CB -1.391 39.435 40.800 0.043 0.000 1.039 57 D HN 0.406 nan 8.370 nan 0.000 0.423 58 S N -2.389 113.329 115.700 0.029 0.000 2.512 58 S HA 0.270 4.747 4.470 0.013 0.000 0.216 58 S C 0.559 175.169 174.600 0.016 0.000 1.006 58 S CA 0.041 58.254 58.200 0.021 0.000 0.915 58 S CB 1.465 64.671 63.200 0.010 0.000 0.824 58 S HN 0.281 nan 8.310 nan 0.000 0.497 59 V N 1.329 121.257 119.914 0.023 0.000 2.769 59 V HA 0.600 4.727 4.120 0.013 0.000 0.312 59 V C 0.578 176.695 176.094 0.039 0.000 1.061 59 V CA -0.545 61.764 62.300 0.015 0.000 0.931 59 V CB 2.261 34.089 31.823 0.008 0.000 1.010 59 V HN 0.238 nan 8.190 nan 0.000 0.433 60 Q N 4.098 123.904 119.800 0.010 0.000 2.259 60 Q HA 0.328 4.676 4.340 0.013 0.000 0.201 60 Q C -0.184 175.857 176.000 0.069 0.000 0.938 60 Q CA 1.298 57.119 55.803 0.030 0.000 0.872 60 Q CB 0.304 28.976 28.738 -0.110 0.000 0.971 60 Q HN 0.693 nan 8.270 nan 0.000 0.494 61 L N 0.287 121.531 121.223 0.036 0.000 2.445 61 L HA 0.600 4.947 4.340 0.013 0.000 0.262 61 L C -1.711 175.186 176.870 0.044 0.000 0.974 61 L CA -0.728 54.150 54.840 0.064 0.000 0.822 61 L CB 2.118 44.201 42.059 0.040 0.000 1.339 61 L HN 0.097 nan 8.230 nan 0.000 0.409 62 I N 5.322 125.932 120.570 0.067 0.000 2.436 62 I HA 0.415 4.593 4.170 0.013 0.000 0.289 62 I C -0.817 175.311 176.117 0.018 0.000 1.010 62 I CA -0.688 60.621 61.300 0.015 0.000 1.098 62 I CB 1.922 39.950 38.000 0.046 0.000 1.266 62 I HN 0.388 nan 8.210 nan 0.000 0.434 63 I N 5.507 126.055 120.570 -0.036 0.000 2.304 63 I HA 0.185 4.363 4.170 0.013 0.000 0.291 63 I C -0.239 175.861 176.117 -0.029 0.000 1.018 63 I CA -0.318 61.011 61.300 0.048 0.000 1.260 63 I CB 1.118 39.146 38.000 0.046 0.000 1.390 63 I HN 0.577 nan 8.210 nan 0.000 0.475 64 C N 6.383 125.764 119.300 0.136 0.000 2.356 64 C HA 0.459 4.927 4.460 0.013 0.000 0.324 64 C C -0.287 174.883 174.990 0.300 0.000 1.167 64 C CA -0.427 58.661 59.018 0.116 0.000 1.420 64 C CB 0.150 27.980 27.740 0.149 0.000 2.036 64 C HN 0.786 nan 8.230 nan 0.000 0.435 65 D N 7.357 127.842 120.400 0.142 0.000 2.456 65 D HA 0.404 5.052 4.640 0.013 0.000 0.287 65 D C -2.154 174.003 176.300 -0.238 0.000 1.186 65 D CA -1.175 52.855 54.000 0.050 0.000 0.916 65 D CB 1.289 41.984 40.800 -0.175 0.000 1.029 65 D HN 0.468 nan 8.370 nan 0.000 0.498 66 P HA 0.399 nan 4.420 nan 0.000 0.276 66 P C -2.710 174.164 177.300 -0.710 0.000 1.252 66 P CA -1.427 60.998 63.100 -1.124 0.000 0.802 66 P CB 0.708 31.914 31.700 -0.823 0.000 1.035 67 P HA 0.188 nan 4.420 nan 0.000 0.274 67 P C -0.662 176.504 177.300 -0.223 0.000 1.231 67 P CA 0.176 63.138 63.100 -0.230 0.000 0.790 67 P CB 0.097 31.720 31.700 -0.128 0.000 0.951 68 Y N 1.046 121.334 120.300 -0.020 0.000 2.734 68 Y HA 0.257 4.815 4.550 0.013 0.000 0.278 68 Y C 0.040 175.740 175.900 -0.333 0.000 1.108 68 Y CA -0.292 57.642 58.100 -0.275 0.000 1.211 68 Y CB -0.402 37.890 38.460 -0.280 0.000 1.182 68 Y HN 0.387 nan 8.280 nan 0.000 0.547 69 N N -0.506 118.191 118.700 -0.005 0.000 2.446 69 N HA 0.340 5.087 4.740 0.013 0.000 0.272 69 N C -1.042 174.382 175.510 -0.144 0.000 1.127 69 N CA -0.967 52.087 53.050 0.007 0.000 0.896 69 N CB 0.923 39.431 38.487 0.034 0.000 1.658 69 N HN 0.107 nan 8.380 nan 0.000 0.483 70 I N -1.699 118.729 120.570 -0.236 0.000 2.886 70 I HA 0.502 4.680 4.170 0.013 0.000 0.299 70 I C -0.104 175.816 176.117 -0.328 0.000 1.044 70 I CA -0.874 60.064 61.300 -0.603 0.000 1.310 70 I CB 0.578 38.121 38.000 -0.760 0.000 1.441 70 I HN 0.316 nan 8.210 nan 0.000 0.578 71 M N 2.935 122.330 119.600 -0.341 0.000 2.247 71 M HA 0.304 4.792 4.480 0.013 0.000 0.326 71 M C -1.595 174.738 176.300 0.055 0.000 1.134 71 M CA -2.227 53.016 55.300 -0.096 0.000 1.136 71 M CB -0.073 32.482 32.600 -0.075 0.000 1.454 71 M HN 0.380 nan 8.290 nan 0.000 0.467 72 P HA -0.158 nan 4.420 nan 0.000 0.216 72 P C 1.076 178.539 177.300 0.271 0.000 1.154 72 P CA 2.188 65.465 63.100 0.295 0.000 0.865 72 P CB 0.072 31.865 31.700 0.155 0.000 0.789 73 A N -0.353 122.554 122.820 0.145 0.000 1.972 73 A HA -0.210 4.118 4.320 0.013 0.000 0.219 73 A C 1.933 179.588 177.584 0.119 0.000 1.169 73 A CA 1.812 53.922 52.037 0.121 0.000 0.635 73 A CB -1.321 17.730 19.000 0.086 0.000 0.810 73 A HN 0.120 nan 8.150 nan 0.000 0.446 74 D N -1.196 119.236 120.400 0.054 0.000 2.309 74 D HA -0.153 4.494 4.640 0.013 0.000 0.212 74 D C 1.047 177.358 176.300 0.018 0.000 0.968 74 D CA 0.716 54.732 54.000 0.025 0.000 0.882 74 D CB -0.318 40.365 40.800 -0.196 0.000 0.918 74 D HN 0.784 nan 8.370 nan 0.000 0.503 75 W N 1.341 122.684 121.300 0.071 0.000 2.961 75 W HA -0.015 4.653 4.660 0.013 0.000 0.240 75 W C 1.591 178.130 176.519 0.033 0.000 1.305 75 W CA -0.156 57.226 57.345 0.061 0.000 1.465 75 W CB 0.266 29.750 29.460 0.041 0.000 1.135 75 W HN -0.112 nan 8.180 nan 0.000 0.688 76 D N -0.633 119.878 120.400 0.184 0.000 2.240 76 D HA -0.090 4.558 4.640 0.013 0.000 0.206 76 D C 1.157 177.460 176.300 0.005 0.000 0.963 76 D CA 1.219 55.278 54.000 0.097 0.000 0.863 76 D CB 0.035 40.876 40.800 0.068 0.000 0.973 76 D HN 0.264 nan 8.370 nan 0.000 0.501 77 D N -0.894 119.441 120.400 -0.110 0.000 2.469 77 D HA 0.087 4.735 4.640 0.013 0.000 0.213 77 D C -0.105 175.812 176.300 -0.639 0.000 1.135 77 D CA 0.108 53.885 54.000 -0.372 0.000 0.834 77 D CB 1.072 41.567 40.800 -0.508 0.000 1.009 77 D HN 0.284 nan 8.370 nan 0.000 0.507 78 H N -0.328 118.744 119.070 0.003 0.000 2.928 78 H HA 0.311 4.875 4.556 0.013 0.000 0.371 78 H C 0.774 176.072 175.328 -0.049 0.000 1.186 78 H CA -0.606 55.409 56.048 -0.054 0.000 1.134 78 H CB 1.867 31.555 29.762 -0.123 0.000 1.824 78 H HN -0.216 nan 8.280 nan 0.000 0.554 79 M N -0.632 119.040 119.600 0.120 0.000 2.313 79 M HA 0.343 4.831 4.480 0.013 0.000 0.273 79 M C -1.079 175.292 176.300 0.119 0.000 1.049 79 M CA -0.036 55.388 55.300 0.206 0.000 1.004 79 M CB 0.595 33.323 32.600 0.214 0.000 1.461 79 M HN 0.509 nan 8.290 nan 0.000 0.514 80 D N -1.509 118.867 120.400 -0.041 0.000 2.671 80 D HA 0.087 4.735 4.640 0.013 0.000 0.273 80 D C -0.042 176.218 176.300 -0.068 0.000 1.264 80 D CA -0.774 53.215 54.000 -0.017 0.000 0.788 80 D CB 0.408 41.262 40.800 0.091 0.000 1.324 80 D HN 0.038 nan 8.370 nan 0.000 0.424 81 Y N 0.639 120.874 120.300 -0.109 0.000 2.097 81 Y HA -0.126 4.432 4.550 0.013 0.000 0.282 81 Y C 1.804 177.684 175.900 -0.034 0.000 1.152 81 Y CA 1.734 59.799 58.100 -0.058 0.000 1.136 81 Y CB -0.179 38.259 38.460 -0.036 0.000 0.975 81 Y HN 0.389 nan 8.280 nan 0.000 0.498 82 I N 0.394 120.902 120.570 -0.104 0.000 2.335 82 I HA -0.244 3.934 4.170 0.013 0.000 0.251 82 I C 2.661 178.524 176.117 -0.423 0.000 1.129 82 I CA 1.567 62.672 61.300 -0.324 0.000 1.402 82 I CB -2.048 35.846 38.000 -0.176 0.000 1.069 82 I HN 0.444 nan 8.210 nan 0.000 0.424 83 G N -0.274 108.375 108.800 -0.251 0.000 2.442 83 G HA2 -0.314 3.654 3.960 0.013 0.000 0.219 83 G HA3 -0.314 3.654 3.960 0.013 0.000 0.219 83 G C 1.568 176.178 174.900 -0.483 0.000 1.141 83 G CA 0.711 45.688 45.100 -0.204 0.000 0.763 83 G HN 0.509 nan 8.290 nan 0.000 0.554 84 W N 1.492 122.243 121.300 -0.915 0.000 2.441 84 W HA 0.298 4.966 4.660 0.013 0.000 0.302 84 W C 2.603 178.668 176.519 -0.757 0.000 1.191 84 W CA 1.746 58.437 57.345 -1.089 0.000 1.327 84 W CB -0.193 28.773 29.460 -0.824 0.000 1.128 84 W HN 0.196 nan 8.180 nan 0.000 0.522 85 A N 1.427 123.618 122.820 -1.048 0.000 2.014 85 A HA -0.167 4.161 4.320 0.013 0.000 0.218 85 A C 1.979 178.553 177.584 -1.682 0.000 1.163 85 A CA 1.807 52.836 52.037 -1.679 0.000 0.652 85 A CB -0.931 17.264 19.000 -1.342 0.000 0.808 85 A HN 0.518 nan 8.150 nan 0.000 0.449 86 K N -0.051 119.687 120.400 -1.102 0.000 2.280 86 K HA -0.142 4.185 4.320 0.013 0.000 0.202 86 K C 1.822 178.042 176.600 -0.633 0.000 1.047 86 K CA 1.276 57.044 56.287 -0.865 0.000 0.942 86 K CB -0.263 31.819 32.500 -0.697 0.000 0.739 86 K HN 0.429 nan 8.250 nan 0.000 0.457 87 R N 0.915 121.021 120.500 -0.658 0.000 2.061 87 R HA -0.078 4.270 4.340 0.013 0.000 0.230 87 R C 2.442 178.523 176.300 -0.364 0.000 1.140 87 R CA 2.041 57.890 56.100 -0.418 0.000 0.940 87 R CB -0.516 29.578 30.300 -0.344 0.000 0.839 87 R HN 0.575 nan 8.270 nan 0.000 0.429 88 W N 0.913 121.940 121.300 -0.455 0.000 2.519 88 W HA 0.022 4.690 4.660 0.013 0.000 0.266 88 W C 1.301 177.651 176.519 -0.282 0.000 1.253 88 W CA 0.251 57.324 57.345 -0.452 0.000 1.274 88 W CB -0.638 28.455 29.460 -0.612 0.000 1.114 88 W HN 0.036 nan 8.180 nan 0.000 0.596 89 L N 1.671 122.613 121.223 -0.467 0.000 2.046 89 L HA -0.158 4.189 4.340 0.013 0.000 0.208 89 L C 3.079 179.876 176.870 -0.122 0.000 1.077 89 L CA 1.881 56.556 54.840 -0.275 0.000 0.747 89 L CB -1.074 40.665 42.059 -0.534 0.000 0.896 89 L HN -0.013 nan 8.230 nan 0.000 0.432 90 A N -0.633 122.088 122.820 -0.166 0.000 1.898 90 A HA -0.175 4.153 4.320 0.013 0.000 0.216 90 A C 2.224 179.769 177.584 -0.064 0.000 1.181 90 A CA 1.320 53.298 52.037 -0.099 0.000 0.620 90 A CB -0.329 18.608 19.000 -0.104 0.000 0.819 90 A HN 0.325 nan 8.150 nan 0.000 0.442 91 E N -0.048 120.105 120.200 -0.078 0.000 2.077 91 E HA -0.132 4.226 4.350 0.013 0.000 0.193 91 E C 2.387 178.977 176.600 -0.016 0.000 0.989 91 E CA 1.147 57.507 56.400 -0.067 0.000 0.800 91 E CB -0.527 29.099 29.700 -0.124 0.000 0.746 91 E HN 0.556 nan 8.360 nan 0.000 0.452 92 A N 1.449 124.299 122.820 0.050 0.000 1.917 92 A HA -0.263 4.065 4.320 0.013 0.000 0.219 92 A C 2.120 179.774 177.584 0.116 0.000 1.182 92 A CA 1.949 54.091 52.037 0.175 0.000 0.633 92 A CB -0.551 18.672 19.000 0.373 0.000 0.819 92 A HN 0.314 nan 8.150 nan 0.000 0.448 93 E N -0.537 119.702 120.200 0.064 0.000 2.106 93 E HA -0.223 4.135 4.350 0.013 0.000 0.192 93 E C 2.284 178.905 176.600 0.035 0.000 0.984 93 E CA 1.074 57.499 56.400 0.043 0.000 0.806 93 E CB -0.146 29.552 29.700 -0.003 0.000 0.750 93 E HN 0.617 nan 8.360 nan 0.000 0.458 94 R N 0.516 121.026 120.500 0.016 0.000 2.073 94 R HA -0.139 4.208 4.340 0.013 0.000 0.234 94 R C 2.447 178.760 176.300 0.021 0.000 1.134 94 R CA 1.852 57.958 56.100 0.009 0.000 0.952 94 R CB -0.378 29.916 30.300 -0.010 0.000 0.850 94 R HN 0.270 nan 8.270 nan 0.000 0.433 95 V N -0.365 119.564 119.914 0.024 0.000 2.970 95 V HA 0.085 4.213 4.120 0.013 0.000 0.260 95 V C 1.178 177.300 176.094 0.046 0.000 1.100 95 V CA 0.748 63.063 62.300 0.025 0.000 1.122 95 V CB -0.532 31.299 31.823 0.013 0.000 0.721 95 V HN 0.069 nan 8.190 nan 0.000 0.483 96 L N 2.499 123.763 121.223 0.068 0.000 2.397 96 L HA 0.338 4.685 4.340 0.013 0.000 0.271 96 L C 0.980 177.901 176.870 0.085 0.000 1.148 96 L CA 0.434 55.328 54.840 0.089 0.000 0.825 96 L CB 1.291 43.420 42.059 0.117 0.000 1.117 96 L HN 0.545 nan 8.230 nan 0.000 0.456 97 S N 2.451 118.209 115.700 0.096 0.000 2.655 97 S HA 0.311 4.788 4.470 0.013 0.000 0.265 97 S C -1.876 172.795 174.600 0.118 0.000 1.240 97 S CA -1.154 57.104 58.200 0.096 0.000 0.986 97 S CB 1.079 64.339 63.200 0.101 0.000 0.985 97 S HN 0.411 nan 8.310 nan 0.000 0.562 98 P HA -0.074 nan 4.420 nan 0.000 0.217 98 P C 1.325 178.723 177.300 0.163 0.000 1.148 98 P CA 1.754 64.922 63.100 0.115 0.000 0.828 98 P CB -0.307 31.445 31.700 0.087 0.000 0.783 99 T N -4.725 109.941 114.554 0.188 0.000 3.107 99 T HA 0.271 4.629 4.350 0.013 0.000 0.249 99 T C 0.993 175.898 174.700 0.342 0.000 1.096 99 T CA -0.181 62.080 62.100 0.269 0.000 1.012 99 T CB -0.709 68.319 68.868 0.266 0.000 0.977 99 T HN -0.020 nan 8.240 nan 0.000 0.527 100 G N 0.399 109.361 108.800 0.270 0.000 2.537 100 G HA2 0.551 4.519 3.960 0.013 0.000 0.273 100 G HA3 0.551 4.519 3.960 0.013 0.000 0.273 100 G C -0.885 174.201 174.900 0.310 0.000 1.189 100 G CA -0.568 44.691 45.100 0.266 0.000 0.881 100 G HN 0.384 nan 8.290 nan 0.000 0.535 101 S N -1.117 114.770 115.700 0.310 0.000 2.579 101 S HA 0.565 5.042 4.470 0.013 0.000 0.272 101 S C -1.099 173.683 174.600 0.304 0.000 1.141 101 S CA -0.465 57.962 58.200 0.378 0.000 0.843 101 S CB 1.832 65.395 63.200 0.605 0.000 1.122 101 S HN 0.722 nan 8.310 nan 0.000 0.468 102 I N 1.455 122.237 120.570 0.355 0.000 2.498 102 I HA 0.760 4.938 4.170 0.013 0.000 0.290 102 I C -0.982 175.337 176.117 0.337 0.000 1.032 102 I CA -0.834 60.642 61.300 0.294 0.000 1.073 102 I CB 1.346 39.515 38.000 0.282 0.000 1.251 102 I HN 0.775 nan 8.210 nan 0.000 0.426 103 A N 8.486 131.438 122.820 0.219 0.000 2.271 103 A HA 0.725 5.053 4.320 0.013 0.000 0.317 103 A C -0.859 176.813 177.584 0.147 0.000 1.245 103 A CA -0.472 51.644 52.037 0.132 0.000 0.857 103 A CB 0.414 19.407 19.000 -0.012 0.000 1.175 103 A HN 0.663 nan 8.150 nan 0.000 0.512 104 I N 3.064 123.733 120.570 0.165 0.000 2.354 104 I HA 0.320 4.498 4.170 0.013 0.000 0.286 104 I C -0.936 175.302 176.117 0.201 0.000 1.007 104 I CA -0.324 61.144 61.300 0.280 0.000 1.167 104 I CB 1.048 39.290 38.000 0.403 0.000 1.320 104 I HN 0.526 nan 8.210 nan 0.000 0.458 105 F N 3.956 124.051 119.950 0.243 0.000 2.389 105 F HA 0.709 5.243 4.527 0.012 0.000 0.337 105 F C 1.085 177.099 175.800 0.358 0.000 1.112 105 F CA -0.052 58.105 58.000 0.262 0.000 1.192 105 F CB 1.342 40.489 39.000 0.246 0.000 1.185 105 F HN 0.502 nan 8.300 nan 0.000 0.552 106 G N 0.198 109.264 108.800 0.442 0.000 2.387 106 G HA2 0.495 4.462 3.960 0.013 0.000 0.294 106 G HA3 0.495 4.462 3.960 0.013 0.000 0.294 106 G C -1.171 173.766 174.900 0.061 0.000 1.509 106 G CA -0.318 44.928 45.100 0.244 0.000 0.806 106 G HN 0.909 nan 8.290 nan 0.000 0.546 107 G N -1.592 107.122 108.800 -0.143 0.000 2.552 107 G HA2 0.614 4.582 3.960 0.013 0.000 0.318 107 G HA3 0.614 4.582 3.960 0.013 0.000 0.318 107 G C 0.239 175.086 174.900 -0.088 0.000 1.240 107 G CA -0.779 44.273 45.100 -0.079 0.000 1.002 107 G HN 0.788 nan 8.290 nan 0.000 0.493 108 L N -0.954 120.254 121.223 -0.026 0.000 3.184 108 L HA 0.295 4.643 4.340 0.013 0.000 0.283 108 L C 1.079 177.950 176.870 0.002 0.000 1.218 108 L CA 0.181 55.024 54.840 0.004 0.000 1.028 108 L CB 0.666 42.759 42.059 0.057 0.000 1.400 108 L HN 0.419 nan 8.230 nan 0.000 0.591 109 Q N 0.177 119.958 119.800 -0.031 0.000 2.241 109 Q HA 0.139 4.486 4.340 0.013 0.000 0.296 109 Q C -0.600 175.384 176.000 -0.027 0.000 0.889 109 Q CA -0.520 55.254 55.803 -0.048 0.000 1.089 109 Q CB 0.604 29.281 28.738 -0.102 0.000 1.195 109 Q HN 0.253 nan 8.270 nan 0.000 0.451 110 Y N 1.244 121.475 120.300 -0.115 0.000 2.610 110 Y HA -0.101 4.456 4.550 0.013 0.000 0.332 110 Y C 0.822 176.679 175.900 -0.071 0.000 1.201 110 Y CA 0.672 58.709 58.100 -0.105 0.000 1.465 110 Y CB 0.758 39.151 38.460 -0.111 0.000 1.283 110 Y HN 0.143 nan 8.280 nan 0.000 0.563 111 Q N 4.653 124.084 119.800 -0.616 0.000 2.282 111 Q HA 0.220 4.567 4.340 0.013 0.000 0.206 111 Q C 1.392 176.946 176.000 -0.744 0.000 0.878 111 Q CA 0.674 56.147 55.803 -0.550 0.000 0.944 111 Q CB 0.782 29.352 28.738 -0.280 0.000 1.100 111 Q HN 1.176 nan 8.270 nan 0.000 0.509 112 G N 1.175 109.040 108.800 -1.558 0.000 2.179 112 G HA2 -0.217 3.751 3.960 0.013 0.000 0.220 112 G HA3 -0.217 3.751 3.960 0.013 0.000 0.220 112 G C -0.332 174.477 174.900 -0.152 0.000 0.990 112 G CA -0.156 44.490 45.100 -0.756 0.000 0.646 112 G HN 0.337 nan 8.290 nan 0.000 0.517 113 E N 0.876 121.039 120.200 -0.062 0.000 2.413 113 E HA 0.528 4.886 4.350 0.013 0.000 0.263 113 E C 0.881 177.655 176.600 0.289 0.000 1.015 113 E CA 0.547 57.024 56.400 0.128 0.000 0.916 113 E CB 0.578 30.355 29.700 0.128 0.000 0.947 113 E HN 0.971 nan 8.360 nan 0.000 0.440 114 A N 2.343 125.318 122.820 0.259 0.000 2.498 114 A HA 0.439 4.767 4.320 0.013 0.000 0.239 114 A C 1.491 179.398 177.584 0.538 0.000 1.068 114 A CA 0.347 52.615 52.037 0.385 0.000 0.766 114 A CB -0.481 18.714 19.000 0.324 0.000 1.003 114 A HN 0.998 nan 8.150 nan 0.000 0.497 115 G N 1.210 110.310 108.800 0.500 0.000 2.205 115 G HA2 -0.199 3.769 3.960 0.013 0.000 0.261 115 G HA3 -0.199 3.769 3.960 0.013 0.000 0.261 115 G C 0.493 175.500 174.900 0.178 0.000 0.980 115 G CA 0.613 45.865 45.100 0.252 0.000 0.632 115 G HN 1.240 nan 8.290 nan 0.000 0.533 116 S N -0.898 114.923 115.700 0.203 0.000 2.726 116 S HA 0.951 5.429 4.470 0.013 0.000 0.308 116 S C 0.529 174.901 174.600 -0.380 0.000 1.115 116 S CA 0.244 58.459 58.200 0.026 0.000 0.965 116 S CB 2.161 65.466 63.200 0.175 0.000 1.145 116 S HN 1.704 nan 8.310 nan 0.000 0.532 117 G N 0.121 108.430 108.800 -0.817 0.000 2.494 117 G HA2 0.580 4.547 3.960 0.013 0.000 0.308 117 G HA3 0.580 4.547 3.960 0.013 0.000 0.308 117 G C -2.247 172.136 174.900 -0.861 0.000 1.263 117 G CA -0.315 43.976 45.100 -1.349 0.000 0.840 117 G HN 0.725 nan 8.290 nan 0.000 0.479 118 D N -2.394 117.634 120.400 -0.619 0.000 2.921 118 D HA 0.366 5.014 4.640 0.013 0.000 0.329 118 D C 0.931 177.058 176.300 -0.289 0.000 1.293 118 D CA -0.661 52.938 54.000 -0.669 0.000 0.964 118 D CB 0.426 40.997 40.800 -0.381 0.000 1.435 118 D HN 0.562 nan 8.370 nan 0.000 0.548 119 L N 0.137 121.206 121.223 -0.256 0.000 2.191 119 L HA 0.162 4.510 4.340 0.013 0.000 0.212 119 L C 1.926 178.857 176.870 0.102 0.000 1.103 119 L CA 1.425 56.303 54.840 0.062 0.000 0.769 119 L CB -0.655 41.444 42.059 0.068 0.000 0.908 119 L HN 0.550 nan 8.230 nan 0.000 0.438 120 I N -1.566 119.030 120.570 0.042 0.000 2.252 120 I HA -0.266 3.911 4.170 0.013 0.000 0.245 120 I C 2.266 178.439 176.117 0.094 0.000 1.102 120 I CA 1.206 62.548 61.300 0.071 0.000 1.385 120 I CB -0.330 37.707 38.000 0.060 0.000 1.064 120 I HN 0.170 nan 8.210 nan 0.000 0.414 121 S N 0.870 116.612 115.700 0.070 0.000 2.400 121 S HA -0.128 4.350 4.470 0.013 0.000 0.232 121 S C 1.958 176.653 174.600 0.158 0.000 1.025 121 S CA 1.255 59.511 58.200 0.093 0.000 0.993 121 S CB -0.310 62.914 63.200 0.039 0.000 0.808 121 S HN 0.371 nan 8.310 nan 0.000 0.478 122 I N 0.899 121.594 120.570 0.208 0.000 2.277 122 I HA -0.082 4.096 4.170 0.013 0.000 0.243 122 I C 2.081 178.317 176.117 0.200 0.000 1.094 122 I CA 1.008 62.433 61.300 0.210 0.000 1.393 122 I CB -0.328 37.853 38.000 0.301 0.000 1.078 122 I HN 0.222 nan 8.210 nan 0.000 0.417 123 I N 0.274 120.983 120.570 0.232 0.000 2.208 123 I HA -0.297 3.880 4.170 0.013 0.000 0.245 123 I C 2.674 178.893 176.117 0.169 0.000 1.097 123 I CA 1.279 62.739 61.300 0.268 0.000 1.363 123 I CB -0.308 37.825 38.000 0.221 0.000 1.051 123 I HN 0.143 nan 8.210 nan 0.000 0.413 124 S N -0.472 115.306 115.700 0.130 0.000 2.359 124 S HA -0.299 4.179 4.470 0.013 0.000 0.224 124 S C 1.979 176.621 174.600 0.069 0.000 1.035 124 S CA 1.813 60.067 58.200 0.089 0.000 1.018 124 S CB -0.470 62.782 63.200 0.086 0.000 0.876 124 S HN 0.556 nan 8.310 nan 0.000 0.448 125 H N 1.433 120.502 119.070 -0.001 0.000 2.290 125 H HA -0.016 4.548 4.556 0.013 0.000 0.298 125 H C 2.091 177.371 175.328 -0.080 0.000 1.087 125 H CA 1.953 57.971 56.048 -0.050 0.000 1.291 125 H CB -0.253 29.456 29.762 -0.089 0.000 1.369 125 H HN 0.183 nan 8.280 nan 0.000 0.492 126 M N 0.461 119.970 119.600 -0.152 0.000 2.149 126 M HA -0.150 4.338 4.480 0.013 0.000 0.261 126 M C 2.309 178.502 176.300 -0.177 0.000 1.064 126 M CA 1.545 56.684 55.300 -0.270 0.000 1.102 126 M CB -0.830 31.546 32.600 -0.372 0.000 1.369 126 M HN 0.386 nan 8.290 nan 0.000 0.408 127 R N -0.325 120.141 120.500 -0.058 0.000 2.152 127 R HA -0.124 4.224 4.340 0.013 0.000 0.232 127 R C 2.099 178.352 176.300 -0.078 0.000 1.117 127 R CA 0.837 56.921 56.100 -0.026 0.000 0.981 127 R CB -0.040 30.269 30.300 0.015 0.000 0.870 127 R HN 0.459 nan 8.270 nan 0.000 0.451 128 Q N -0.612 119.106 119.800 -0.137 0.000 2.391 128 Q HA 0.064 4.412 4.340 0.013 0.000 0.211 128 Q C 0.452 176.337 176.000 -0.192 0.000 0.908 128 Q CA 1.006 56.727 55.803 -0.137 0.000 0.920 128 Q CB 0.520 29.191 28.738 -0.113 0.000 1.056 128 Q HN 0.377 nan 8.270 nan 0.000 0.523 129 N N -0.973 117.536 118.700 -0.318 0.000 2.143 129 N HA 0.051 4.799 4.740 0.013 0.000 0.222 129 N C -0.508 174.854 175.510 -0.246 0.000 1.264 129 N CA -0.043 52.825 53.050 -0.303 0.000 0.897 129 N CB 1.287 39.507 38.487 -0.445 0.000 1.092 129 N HN -0.134 nan 8.380 nan 0.000 0.516 130 S N -0.124 115.435 115.700 -0.235 0.000 2.566 130 S HA 0.347 4.825 4.470 0.013 0.000 0.298 130 S C 0.283 174.820 174.600 -0.105 0.000 1.083 130 S CA -0.620 57.476 58.200 -0.174 0.000 0.978 130 S CB 0.912 63.973 63.200 -0.231 0.000 1.073 130 S HN -0.099 nan 8.310 nan 0.000 0.491 131 K N 2.474 122.833 120.400 -0.069 0.000 2.404 131 K HA 0.221 4.549 4.320 0.013 0.000 0.194 131 K C 0.433 177.029 176.600 -0.005 0.000 1.023 131 K CA 0.222 56.490 56.287 -0.032 0.000 1.094 131 K CB -0.244 32.244 32.500 -0.021 0.000 0.841 131 K HN 0.627 nan 8.250 nan 0.000 0.523 132 M N 1.375 120.969 119.600 -0.010 0.000 2.250 132 M HA 0.016 4.504 4.480 0.013 0.000 0.325 132 M C -0.007 176.369 176.300 0.127 0.000 1.084 132 M CA 0.104 55.436 55.300 0.054 0.000 1.161 132 M CB 0.302 32.923 32.600 0.035 0.000 1.481 132 M HN -0.229 nan 8.290 nan 0.000 0.449 133 L N 2.795 124.074 121.223 0.093 0.000 2.309 133 L HA 0.416 4.764 4.340 0.013 0.000 0.282 133 L C -0.213 176.576 176.870 -0.135 0.000 1.036 133 L CA -0.217 54.617 54.840 -0.010 0.000 0.806 133 L CB 0.963 42.959 42.059 -0.105 0.000 1.220 133 L HN 0.668 nan 8.230 nan 0.000 0.429 134 L N 3.092 124.154 121.223 -0.268 0.000 2.356 134 L HA 0.191 4.539 4.340 0.013 0.000 0.282 134 L C 1.262 177.743 176.870 -0.648 0.000 1.132 134 L CA -0.158 54.275 54.840 -0.680 0.000 0.923 134 L CB 1.136 42.850 42.059 -0.574 0.000 1.278 134 L HN 0.899 nan 8.230 nan 0.000 0.436 135 A N 4.559 126.801 122.820 -0.964 0.000 1.969 135 A HA -0.035 4.293 4.320 0.013 0.000 0.218 135 A C 0.627 177.761 177.584 -0.750 0.000 1.169 135 A CA 0.926 52.252 52.037 -1.185 0.000 0.635 135 A CB -0.096 17.320 19.000 -2.640 0.000 0.810 135 A HN 0.827 nan 8.150 nan 0.000 0.445 136 N N -2.239 116.148 118.700 -0.521 0.000 2.935 136 N HA 0.341 5.089 4.740 0.013 0.000 0.248 136 N C -1.948 173.443 175.510 -0.198 0.000 1.276 136 N CA -0.662 52.266 53.050 -0.203 0.000 0.906 136 N CB 1.384 39.932 38.487 0.102 0.000 1.564 136 N HN 0.037 nan 8.380 nan 0.000 0.500 137 L N 3.679 124.795 121.223 -0.178 0.000 2.324 137 L HA 0.563 4.911 4.340 0.013 0.000 0.274 137 L C -1.088 175.669 176.870 -0.189 0.000 1.012 137 L CA -0.339 54.394 54.840 -0.179 0.000 0.859 137 L CB 0.181 42.146 42.059 -0.157 0.000 1.224 137 L HN 0.613 nan 8.230 nan 0.000 0.429 138 I N 5.060 125.475 120.570 -0.258 0.000 2.428 138 I HA 0.230 4.408 4.170 0.013 0.000 0.289 138 I C 0.146 176.062 176.117 -0.335 0.000 1.019 138 I CA -0.424 60.618 61.300 -0.431 0.000 1.351 138 I CB 1.446 38.961 38.000 -0.808 0.000 1.412 138 I HN 0.321 nan 8.210 nan 0.000 0.513 139 I N 6.109 126.502 120.570 -0.295 0.000 2.307 139 I HA 0.072 4.250 4.170 0.013 0.000 0.289 139 I C -0.522 175.596 176.117 0.001 0.000 1.021 139 I CA -0.453 60.767 61.300 -0.133 0.000 1.224 139 I CB 0.847 38.758 38.000 -0.149 0.000 1.376 139 I HN 0.638 nan 8.210 nan 0.000 0.470 140 W N 8.648 129.903 121.300 -0.074 0.000 2.433 140 W HA 0.243 4.912 4.660 0.015 0.000 0.331 140 W C 0.004 176.578 176.519 0.092 0.000 1.110 140 W CA -1.089 56.307 57.345 0.085 0.000 1.450 140 W CB 0.170 29.754 29.460 0.206 0.000 1.348 140 W HN 0.549 nan 8.180 nan 0.000 0.415 141 N N 6.350 125.212 118.700 0.272 0.000 2.462 141 N HA 0.114 4.861 4.740 0.013 0.000 0.242 141 N C -1.100 174.416 175.510 0.010 0.000 1.010 141 N CA -0.480 52.555 53.050 -0.024 0.000 0.939 141 N CB 0.355 38.864 38.487 0.036 0.000 1.127 141 N HN 0.315 nan 8.380 nan 0.000 0.509 142 Y N 2.869 123.104 120.300 -0.108 0.000 2.334 142 Y HA 0.509 5.067 4.550 0.013 0.000 0.328 142 Y C -2.094 173.800 175.900 -0.010 0.000 1.130 142 Y CA -2.722 55.344 58.100 -0.057 0.000 1.163 142 Y CB 0.303 38.610 38.460 -0.254 0.000 1.207 142 Y HN 0.376 nan 8.280 nan 0.000 0.471 143 P HA -0.124 nan 4.420 nan 0.000 0.215 143 P C -0.522 176.861 177.300 0.138 0.000 1.157 143 P CA 1.676 64.859 63.100 0.139 0.000 0.868 143 P CB 0.313 32.088 31.700 0.125 0.000 0.788 144 N N -1.216 117.587 118.700 0.172 0.000 2.402 144 N HA 0.588 5.335 4.740 0.013 0.000 0.294 144 N C 0.251 175.851 175.510 0.151 0.000 1.203 144 N CA -0.200 52.923 53.050 0.121 0.000 0.838 144 N CB 2.112 40.638 38.487 0.065 0.000 1.306 144 N HN 0.077 nan 8.380 nan 0.000 0.510 145 G N -0.572 108.284 108.800 0.094 0.000 2.427 145 G HA2 0.327 4.295 3.960 0.013 0.000 0.306 145 G HA3 0.327 4.295 3.960 0.013 0.000 0.306 145 G C -1.233 173.694 174.900 0.045 0.000 1.280 145 G CA -0.725 44.424 45.100 0.082 0.000 0.837 145 G HN 0.350 nan 8.290 nan 0.000 0.482 146 M N 1.184 120.808 119.600 0.040 0.000 2.228 146 M HA 0.437 4.925 4.480 0.013 0.000 0.326 146 M C 1.104 177.404 176.300 -0.000 0.000 1.122 146 M CA -0.402 54.907 55.300 0.016 0.000 1.161 146 M CB 1.346 33.958 32.600 0.020 0.000 1.437 146 M HN 0.692 nan 8.290 nan 0.000 0.465 147 S N 0.763 116.443 115.700 -0.033 0.000 2.681 147 S HA 0.867 5.344 4.470 0.013 0.000 0.270 147 S C -0.526 173.981 174.600 -0.154 0.000 1.209 147 S CA -0.814 57.342 58.200 -0.072 0.000 0.988 147 S CB 1.431 64.590 63.200 -0.068 0.000 1.006 147 S HN 0.856 nan 8.310 nan 0.000 0.558 148 A N 0.123 122.792 122.820 -0.250 0.000 2.540 148 A HA 0.597 4.925 4.320 0.013 0.000 0.297 148 A C 0.030 177.347 177.584 -0.445 0.000 1.056 148 A CA -0.713 51.021 52.037 -0.505 0.000 0.700 148 A CB 1.472 19.908 19.000 -0.939 0.000 1.280 148 A HN 0.622 nan 8.150 nan 0.000 0.398 149 Q N 0.587 120.134 119.800 -0.422 0.000 2.390 149 Q HA 0.144 4.492 4.340 0.013 0.000 0.216 149 Q C 0.930 176.755 176.000 -0.292 0.000 0.916 149 Q CA 0.696 56.328 55.803 -0.284 0.000 0.911 149 Q CB 0.329 28.960 28.738 -0.178 0.000 1.035 149 Q HN 0.691 nan 8.270 nan 0.000 0.541 150 R N 0.313 120.613 120.500 -0.333 0.000 2.388 150 R HA 0.240 4.588 4.340 0.013 0.000 0.247 150 R C -0.170 176.104 176.300 -0.044 0.000 0.931 150 R CA -0.036 55.978 56.100 -0.143 0.000 1.082 150 R CB 0.152 30.465 30.300 0.022 0.000 1.135 150 R HN 0.149 nan 8.270 nan 0.000 0.525 151 F N -3.980 115.834 119.950 -0.227 0.000 2.944 151 F HA 0.364 4.898 4.527 0.013 0.000 0.324 151 F C -1.268 174.327 175.800 -0.342 0.000 1.151 151 F CA -2.242 55.570 58.000 -0.312 0.000 0.883 151 F CB 0.237 39.167 39.000 -0.118 0.000 1.341 151 F HN -0.279 nan 8.300 nan 0.000 0.456 152 F N 2.288 122.415 119.950 0.296 0.000 2.506 152 F HA 0.557 5.091 4.527 0.013 0.000 0.371 152 F C 1.085 177.013 175.800 0.212 0.000 1.078 152 F CA -0.017 58.078 58.000 0.159 0.000 1.195 152 F CB 0.518 39.594 39.000 0.127 0.000 1.099 152 F HN 0.805 nan 8.300 nan 0.000 0.548 153 A N 3.441 126.373 122.820 0.187 0.000 2.566 153 A HA -0.049 4.279 4.320 0.013 0.000 0.245 153 A C 0.352 178.036 177.584 0.165 0.000 1.056 153 A CA -0.368 51.746 52.037 0.127 0.000 0.757 153 A CB -0.321 18.707 19.000 0.045 0.000 0.979 153 A HN 0.773 nan 8.150 nan 0.000 0.508 154 N N 1.620 120.421 118.700 0.167 0.000 2.452 154 N HA 0.132 4.879 4.740 0.013 0.000 0.266 154 N C 0.345 175.825 175.510 -0.050 0.000 1.209 154 N CA 0.253 53.319 53.050 0.027 0.000 0.929 154 N CB 0.354 38.847 38.487 0.010 0.000 1.063 154 N HN 0.477 nan 8.380 nan 0.000 0.472 155 R N 2.129 122.487 120.500 -0.236 0.000 2.642 155 R HA 0.142 4.490 4.340 0.013 0.000 0.435 155 R C -0.880 174.823 176.300 -0.994 0.000 1.046 155 R CA -0.432 55.334 56.100 -0.556 0.000 1.103 155 R CB -0.655 29.499 30.300 -0.242 0.000 1.425 155 R HN 0.896 nan 8.270 nan 0.000 0.586 156 H N -2.623 115.963 119.070 -0.807 0.000 3.037 156 H HA 0.632 5.196 4.556 0.013 0.000 0.355 156 H C -1.361 173.827 175.328 -0.233 0.000 1.263 156 H CA -0.825 54.862 56.048 -0.602 0.000 1.129 156 H CB 1.698 31.283 29.762 -0.295 0.000 1.861 156 H HN -0.078 nan 8.280 nan 0.000 0.546 157 E N 0.773 121.022 120.200 0.081 0.000 2.356 157 E HA 0.349 4.707 4.350 0.013 0.000 0.275 157 E C -1.163 175.611 176.600 0.291 0.000 0.904 157 E CA -0.904 55.622 56.400 0.211 0.000 0.757 157 E CB 2.248 32.110 29.700 0.270 0.000 1.232 157 E HN 0.671 nan 8.360 nan 0.000 0.442 158 E N 1.476 121.812 120.200 0.227 0.000 2.232 158 E HA 0.556 4.914 4.350 0.013 0.000 0.264 158 E C -0.756 175.873 176.600 0.049 0.000 0.973 158 E CA -0.489 55.978 56.400 0.112 0.000 0.849 158 E CB 1.476 31.210 29.700 0.058 0.000 1.198 158 E HN 0.345 nan 8.360 nan 0.000 0.407 159 I N 1.212 121.710 120.570 -0.120 0.000 2.503 159 I HA 0.416 4.594 4.170 0.013 0.000 0.282 159 I C -0.900 175.109 176.117 -0.179 0.000 1.059 159 I CA -0.993 60.136 61.300 -0.285 0.000 1.081 159 I CB 1.775 39.449 38.000 -0.544 0.000 1.210 159 I HN 0.420 nan 8.210 nan 0.000 0.450 160 A N 6.174 128.955 122.820 -0.064 0.000 2.302 160 A HA 0.316 4.644 4.320 0.013 0.000 0.295 160 A C -1.114 176.468 177.584 -0.002 0.000 1.235 160 A CA -0.171 51.821 52.037 -0.075 0.000 0.876 160 A CB 0.134 19.161 19.000 0.043 0.000 1.133 160 A HN 0.726 nan 8.150 nan 0.000 0.533 161 W N 5.330 126.443 121.300 -0.311 0.000 2.311 161 W HA 0.644 5.313 4.660 0.015 0.000 0.317 161 W C -2.045 174.283 176.519 -0.317 0.000 1.065 161 W CA -1.778 55.433 57.345 -0.222 0.000 1.364 161 W CB 0.080 29.416 29.460 -0.208 0.000 1.233 161 W HN 0.443 nan 8.180 nan 0.000 0.409 162 F N 4.640 124.609 119.950 0.031 0.000 2.420 162 F HA 0.666 5.200 4.527 0.012 0.000 0.342 162 F C 0.620 176.339 175.800 -0.136 0.000 1.113 162 F CA -0.700 57.210 58.000 -0.150 0.000 1.059 162 F CB 1.418 40.411 39.000 -0.011 0.000 1.128 162 F HN 0.445 nan 8.300 nan 0.000 0.475 163 A N 3.876 126.620 122.820 -0.127 0.000 2.317 163 A HA 0.398 4.726 4.320 0.013 0.000 0.327 163 A C 1.021 178.663 177.584 0.097 0.000 1.178 163 A CA -0.686 51.330 52.037 -0.035 0.000 0.817 163 A CB 1.176 19.956 19.000 -0.366 0.000 1.189 163 A HN 0.937 nan 8.150 nan 0.000 0.489 164 K N 0.625 121.123 120.400 0.163 0.000 2.057 164 K HA -0.083 4.245 4.320 0.013 0.000 0.207 164 K C 0.803 177.473 176.600 0.116 0.000 1.049 164 K CA 2.009 58.374 56.287 0.130 0.000 0.931 164 K CB -0.028 32.552 32.500 0.134 0.000 0.714 164 K HN 0.917 nan 8.250 nan 0.000 0.440 165 T N -3.274 111.377 114.554 0.161 0.000 2.778 165 T HA 0.201 4.559 4.350 0.013 0.000 0.293 165 T C 0.348 175.174 174.700 0.210 0.000 1.144 165 T CA -0.912 61.272 62.100 0.140 0.000 1.010 165 T CB 1.413 70.347 68.868 0.109 0.000 1.325 165 T HN 0.148 nan 8.240 nan 0.000 0.515 166 K N 0.172 120.651 120.400 0.133 0.000 2.504 166 K HA 0.057 4.384 4.320 0.013 0.000 0.195 166 K C 1.003 177.585 176.600 -0.029 0.000 1.036 166 K CA 0.647 57.001 56.287 0.111 0.000 0.984 166 K CB -0.186 32.336 32.500 0.036 0.000 0.788 166 K HN 0.500 nan 8.250 nan 0.000 0.488 167 K N 1.493 121.906 120.400 0.022 0.000 2.469 167 K HA 0.054 4.381 4.320 0.013 0.000 0.201 167 K C -0.425 176.187 176.600 0.020 0.000 1.028 167 K CA -0.488 55.779 56.287 -0.034 0.000 1.170 167 K CB -0.120 32.396 32.500 0.028 0.000 0.874 167 K HN 0.250 nan 8.250 nan 0.000 0.507 168 Y N -0.527 119.865 120.300 0.153 0.000 2.757 168 Y HA -0.008 4.549 4.550 0.012 0.000 0.344 168 Y C 0.112 176.210 175.900 0.329 0.000 1.263 168 Y CA -1.408 56.846 58.100 0.257 0.000 1.493 168 Y CB -0.014 38.613 38.460 0.279 0.000 1.342 168 Y HN -0.079 nan 8.280 nan 0.000 0.627 169 F N 4.261 124.475 119.950 0.441 0.000 2.399 169 F HA 0.485 5.020 4.527 0.013 0.000 0.342 169 F C -1.175 174.972 175.800 0.579 0.000 1.106 169 F CA -1.324 56.896 58.000 0.366 0.000 1.196 169 F CB 0.533 39.732 39.000 0.332 0.000 1.163 169 F HN 0.527 nan 8.300 nan 0.000 0.547 170 F N 6.049 125.576 119.950 -0.705 0.000 2.689 170 F HA 0.227 4.763 4.527 0.016 0.000 0.332 170 F C -1.354 174.060 175.800 -0.644 0.000 1.209 170 F CA -1.046 56.728 58.000 -0.377 0.000 1.028 170 F CB 0.855 39.934 39.000 0.131 0.000 1.291 170 F HN 0.407 nan 8.300 nan 0.000 0.500 171 D N 6.974 126.828 120.400 -0.911 0.000 2.540 171 D HA 0.143 4.791 4.640 0.013 0.000 0.251 171 D C 1.159 177.035 176.300 -0.707 0.000 1.159 171 D CA 0.020 53.644 54.000 -0.626 0.000 0.974 171 D CB 0.682 41.367 40.800 -0.192 0.000 0.996 171 D HN 0.727 nan 8.370 nan 0.000 0.512 172 L N 1.983 122.716 121.223 -0.816 0.000 2.012 172 L HA -0.188 4.159 4.340 0.013 0.000 0.210 172 L C 1.046 177.743 176.870 -0.289 0.000 1.073 172 L CA 1.464 55.950 54.840 -0.591 0.000 0.748 172 L CB 0.146 42.077 42.059 -0.212 0.000 0.891 172 L HN 0.218 nan 8.230 nan 0.000 0.431 173 D N 0.322 120.604 120.400 -0.197 0.000 2.158 173 D HA -0.191 4.456 4.640 0.013 0.000 0.197 173 D C 2.092 178.317 176.300 -0.125 0.000 0.995 173 D CA 1.429 55.358 54.000 -0.118 0.000 0.846 173 D CB -0.061 40.694 40.800 -0.075 0.000 0.941 173 D HN 0.440 nan 8.370 nan 0.000 0.456 174 A N 0.128 122.857 122.820 -0.151 0.000 2.172 174 A HA -0.031 4.297 4.320 0.013 0.000 0.216 174 A C 1.886 179.376 177.584 -0.157 0.000 1.154 174 A CA 1.414 53.376 52.037 -0.126 0.000 0.701 174 A CB -0.143 18.798 19.000 -0.099 0.000 0.789 174 A HN 0.258 nan 8.150 nan 0.000 0.465 175 V N -4.483 115.311 119.914 -0.199 0.000 3.330 175 V HA 0.347 4.475 4.120 0.013 0.000 0.309 175 V C 0.372 176.349 176.094 -0.195 0.000 1.481 175 V CA -0.663 61.505 62.300 -0.220 0.000 1.068 175 V CB -0.679 30.977 31.823 -0.278 0.000 0.935 175 V HN 0.329 nan 8.190 nan 0.000 0.453 176 R N 1.875 122.285 120.500 -0.152 0.000 2.679 176 R HA 0.338 4.686 4.340 0.013 0.000 0.268 176 R C -0.202 176.009 176.300 -0.149 0.000 1.044 176 R CA 0.288 56.312 56.100 -0.127 0.000 1.105 176 R CB 0.561 30.809 30.300 -0.086 0.000 0.989 176 R HN 0.588 nan 8.270 nan 0.000 0.447 177 E N 3.631 123.726 120.200 -0.176 0.000 2.146 177 E HA 0.205 4.563 4.350 0.013 0.000 0.282 177 E C -2.235 174.210 176.600 -0.259 0.000 0.989 177 E CA -2.030 54.252 56.400 -0.197 0.000 0.799 177 E CB 1.300 30.883 29.700 -0.195 0.000 1.088 177 E HN 0.292 nan 8.360 nan 0.000 0.397 178 P HA -0.071 nan 4.420 nan 0.000 0.270 178 P C -1.153 176.030 177.300 -0.195 0.000 1.227 178 P CA 0.315 63.332 63.100 -0.138 0.000 0.788 178 P CB 0.353 32.019 31.700 -0.057 0.000 0.926 179 Y N 0.069 120.347 120.300 -0.037 0.000 2.342 179 Y HA 0.152 4.709 4.550 0.013 0.000 0.334 179 Y C 1.071 176.924 175.900 -0.078 0.000 1.067 179 Y CA -0.529 57.530 58.100 -0.068 0.000 1.128 179 Y CB 0.492 38.886 38.460 -0.109 0.000 1.200 179 Y HN 0.385 nan 8.280 nan 0.000 0.464 180 D N 1.949 122.393 120.400 0.074 0.000 2.506 180 D HA -0.122 4.526 4.640 0.013 0.000 0.234 180 D C 0.895 177.195 176.300 -0.000 0.000 1.143 180 D CA 0.063 54.074 54.000 0.017 0.000 0.871 180 D CB 1.021 41.820 40.800 -0.002 0.000 1.190 180 D HN 0.695 nan 8.370 nan 0.000 0.459 181 E N 1.454 121.650 120.200 -0.007 0.000 2.236 181 E HA -0.316 4.042 4.350 0.013 0.000 0.205 181 E C 1.704 178.280 176.600 -0.041 0.000 1.028 181 E CA 2.440 58.830 56.400 -0.017 0.000 0.827 181 E CB -0.004 29.688 29.700 -0.014 0.000 0.735 181 E HN 0.773 nan 8.360 nan 0.000 0.470 182 E N -1.893 118.277 120.200 -0.050 0.000 2.060 182 E HA -0.068 4.289 4.350 0.013 0.000 0.189 182 E C 2.103 178.624 176.600 -0.132 0.000 0.974 182 E CA 1.278 57.636 56.400 -0.070 0.000 0.808 182 E CB -0.597 29.073 29.700 -0.051 0.000 0.768 182 E HN 0.041 nan 8.360 nan 0.000 0.453 183 T N 2.005 116.457 114.554 -0.169 0.000 2.737 183 T HA -0.209 4.149 4.350 0.013 0.000 0.269 183 T C 1.789 176.106 174.700 -0.639 0.000 1.040 183 T CA 2.207 64.091 62.100 -0.360 0.000 1.142 183 T CB -0.250 68.450 68.868 -0.281 0.000 0.861 183 T HN 0.397 nan 8.240 nan 0.000 0.456 184 K N 1.235 121.389 120.400 -0.410 0.000 2.228 184 K HA 0.275 4.603 4.320 0.013 0.000 0.202 184 K C 2.476 178.959 176.600 -0.195 0.000 1.051 184 K CA 0.963 57.019 56.287 -0.386 0.000 0.960 184 K CB -0.218 32.193 32.500 -0.149 0.000 0.743 184 K HN 0.256 nan 8.250 nan 0.000 0.458 185 A N 1.809 124.545 122.820 -0.141 0.000 1.969 185 A HA 0.033 4.360 4.320 0.013 0.000 0.218 185 A C 2.432 179.985 177.584 -0.051 0.000 1.169 185 A CA 1.517 53.512 52.037 -0.071 0.000 0.635 185 A CB -0.606 18.361 19.000 -0.054 0.000 0.810 185 A HN 0.475 nan 8.150 nan 0.000 0.445 186 A N -1.599 121.171 122.820 -0.082 0.000 1.970 186 A HA 0.002 4.330 4.320 0.013 0.000 0.216 186 A C 2.049 179.709 177.584 0.127 0.000 1.170 186 A CA 1.054 53.090 52.037 -0.002 0.000 0.645 186 A CB -0.682 18.306 19.000 -0.020 0.000 0.816 186 A HN 0.673 nan 8.150 nan 0.000 0.447 187 Y N -1.256 118.969 120.300 -0.125 0.000 2.373 187 Y HA -0.122 4.436 4.550 0.013 0.000 0.293 187 Y C 2.371 178.208 175.900 -0.104 0.000 1.129 187 Y CA 0.397 58.410 58.100 -0.146 0.000 1.226 187 Y CB -0.073 38.226 38.460 -0.269 0.000 1.000 187 Y HN 0.213 nan 8.280 nan 0.000 0.549 188 M N -0.102 119.542 119.600 0.072 0.000 2.492 188 M HA -0.111 4.376 4.480 0.013 0.000 0.262 188 M C 1.500 177.812 176.300 0.020 0.000 1.090 188 M CA 1.174 56.491 55.300 0.028 0.000 1.110 188 M CB -0.462 32.144 32.600 0.009 0.000 1.407 188 M HN 0.146 nan 8.290 nan 0.000 0.470 189 K N -0.033 120.383 120.400 0.027 0.000 2.186 189 K HA 0.019 4.347 4.320 0.013 0.000 0.202 189 K C 0.440 177.048 176.600 0.013 0.000 1.052 189 K CA 0.369 56.666 56.287 0.017 0.000 0.965 189 K CB -0.318 32.193 32.500 0.018 0.000 0.746 189 K HN 0.206 nan 8.250 nan 0.000 0.457 190 D N 2.406 122.817 120.400 0.018 0.000 2.359 190 D HA -0.000 4.647 4.640 0.013 0.000 0.250 190 D C 0.536 176.822 176.300 -0.023 0.000 1.264 190 D CA 0.086 54.081 54.000 -0.008 0.000 0.911 190 D CB 0.707 41.489 40.800 -0.031 0.000 1.056 190 D HN -0.195 nan 8.370 nan 0.000 0.499 191 K N 3.013 123.402 120.400 -0.018 0.000 2.442 191 K HA -0.049 4.279 4.320 0.013 0.000 0.198 191 K C 1.568 178.151 176.600 -0.027 0.000 1.042 191 K CA 0.328 56.604 56.287 -0.018 0.000 0.958 191 K CB 0.156 32.649 32.500 -0.012 0.000 0.766 191 K HN 0.450 nan 8.250 nan 0.000 0.474 192 R N 0.192 120.668 120.500 -0.039 0.000 2.193 192 R HA 0.117 4.465 4.340 0.013 0.000 0.213 192 R C 0.635 176.899 176.300 -0.059 0.000 1.055 192 R CA 0.265 56.338 56.100 -0.045 0.000 0.995 192 R CB -0.043 30.227 30.300 -0.050 0.000 0.893 192 R HN 0.055 nan 8.270 nan 0.000 0.459 193 L N 1.466 122.642 121.223 -0.078 0.000 2.334 193 L HA 0.184 4.532 4.340 0.013 0.000 0.277 193 L C 0.254 177.092 176.870 -0.053 0.000 1.075 193 L CA -0.793 53.989 54.840 -0.096 0.000 0.804 193 L CB 0.777 42.728 42.059 -0.180 0.000 1.174 193 L HN 0.057 nan 8.230 nan 0.000 0.438 194 N N 3.395 122.071 118.700 -0.039 0.000 2.416 194 N HA 0.078 4.826 4.740 0.013 0.000 0.265 194 N C -1.906 173.604 175.510 -0.001 0.000 1.195 194 N CA -1.294 51.748 53.050 -0.013 0.000 0.943 194 N CB 1.609 40.095 38.487 -0.003 0.000 1.115 194 N HN 0.311 nan 8.380 nan 0.000 0.481 195 P HA -0.145 nan 4.420 nan 0.000 0.216 195 P C 0.566 177.882 177.300 0.026 0.000 1.150 195 P CA 1.424 64.532 63.100 0.013 0.000 0.843 195 P CB 0.440 32.146 31.700 0.009 0.000 0.787 196 E N -0.602 119.613 120.200 0.025 0.000 2.038 196 E HA -0.142 4.216 4.350 0.013 0.000 0.195 196 E C 2.164 178.795 176.600 0.051 0.000 1.000 196 E CA 1.696 58.115 56.400 0.032 0.000 0.803 196 E CB -1.218 28.497 29.700 0.025 0.000 0.750 196 E HN 0.153 nan 8.360 nan 0.000 0.448 197 S N 0.142 115.875 115.700 0.055 0.000 2.383 197 S HA -0.146 4.332 4.470 0.013 0.000 0.229 197 S C 2.136 176.826 174.600 0.150 0.000 1.030 197 S CA 1.060 59.312 58.200 0.087 0.000 1.002 197 S CB -0.337 62.907 63.200 0.073 0.000 0.829 197 S HN 0.039 nan 8.310 nan 0.000 0.467 198 V N 1.666 121.649 119.914 0.116 0.000 2.261 198 V HA -0.183 3.944 4.120 0.013 0.000 0.246 198 V C 2.608 178.814 176.094 0.186 0.000 1.047 198 V CA 2.155 64.531 62.300 0.127 0.000 1.015 198 V CB -0.645 31.203 31.823 0.041 0.000 0.642 198 V HN 0.418 nan 8.190 nan 0.000 0.446 199 E N 0.293 120.562 120.200 0.115 0.000 2.106 199 E HA -0.179 4.178 4.350 0.013 0.000 0.192 199 E C 2.186 178.851 176.600 0.108 0.000 0.984 199 E CA 1.194 57.654 56.400 0.101 0.000 0.806 199 E CB -0.170 29.563 29.700 0.056 0.000 0.750 199 E HN 0.361 nan 8.360 nan 0.000 0.458 200 K N -0.137 120.322 120.400 0.099 0.000 2.032 200 K HA 0.030 4.358 4.320 0.013 0.000 0.209 200 K C 1.150 177.789 176.600 0.065 0.000 1.048 200 K CA 1.279 57.605 56.287 0.065 0.000 0.927 200 K CB -0.677 31.855 32.500 0.054 0.000 0.712 200 K HN 0.296 nan 8.250 nan 0.000 0.441 201 G N 0.833 109.715 108.800 0.137 0.000 2.371 201 G HA2 -0.121 3.846 3.960 0.013 0.000 0.663 201 G HA3 -0.121 3.846 3.960 0.013 0.000 0.663 201 G C -1.320 173.567 174.900 -0.022 0.000 1.311 201 G CA -0.463 44.650 45.100 0.022 0.000 0.985 201 G HN 0.323 nan 8.290 nan 0.000 0.566 202 R N -0.032 120.314 120.500 -0.256 0.000 2.457 202 R HA 0.616 4.963 4.340 0.013 0.000 0.284 202 R C 0.151 176.411 176.300 -0.067 0.000 1.024 202 R CA -0.769 55.252 56.100 -0.133 0.000 1.025 202 R CB 0.979 31.132 30.300 -0.246 0.000 1.063 202 R HN 0.526 nan 8.270 nan 0.000 0.493 203 N N 3.425 122.131 118.700 0.011 0.000 2.452 203 N HA 0.006 4.754 4.740 0.013 0.000 0.266 203 N C -1.504 174.028 175.510 0.036 0.000 1.209 203 N CA -1.520 51.557 53.050 0.045 0.000 0.929 203 N CB 0.980 39.526 38.487 0.099 0.000 1.063 203 N HN 0.559 nan 8.380 nan 0.000 0.472 204 P HA -0.087 nan 4.420 nan 0.000 0.236 204 P C 0.075 177.476 177.300 0.168 0.000 1.172 204 P CA 0.661 63.766 63.100 0.009 0.000 0.759 204 P CB -0.402 31.202 31.700 -0.160 0.000 0.843 205 T N -0.926 113.752 114.554 0.206 0.000 0.541 205 T HA -0.184 4.174 4.350 0.013 0.000 0.774 205 T C 0.318 175.221 174.700 0.338 0.000 0.992 205 T CA 0.423 62.657 62.100 0.224 0.000 4.077 205 T CB -2.036 66.928 68.868 0.160 0.000 2.303 205 T HN 0.342 nan 8.240 nan 0.000 0.398 206 N N 0.038 118.838 118.700 0.167 0.000 2.327 206 N HA 0.412 5.160 4.740 0.013 0.000 0.231 206 N C -0.266 175.164 175.510 -0.134 0.000 1.130 206 N CA -0.169 52.885 53.050 0.008 0.000 0.845 206 N CB 0.431 38.897 38.487 -0.036 0.000 1.073 206 N HN 0.828 nan 8.380 nan 0.000 0.496 207 V N 1.231 121.173 119.914 0.046 0.000 2.447 207 V HA 0.319 4.447 4.120 0.013 0.000 0.292 207 V C -1.257 175.044 176.094 0.345 0.000 1.021 207 V CA -0.804 61.531 62.300 0.058 0.000 0.850 207 V CB 0.844 32.700 31.823 0.055 0.000 1.005 207 V HN 0.167 nan 8.190 nan 0.000 0.426 208 W N 3.976 125.336 121.300 0.100 0.000 2.361 208 W HA 0.565 5.234 4.660 0.015 0.000 0.314 208 W C 0.444 177.082 176.519 0.199 0.000 1.041 208 W CA -1.471 55.941 57.345 0.111 0.000 1.241 208 W CB 0.950 30.451 29.460 0.069 0.000 1.279 208 W HN 0.352 nan 8.180 nan 0.000 0.436 209 R N 4.000 124.711 120.500 0.352 0.000 2.408 209 R HA 0.431 4.779 4.340 0.013 0.000 0.308 209 R C -0.214 176.262 176.300 0.295 0.000 1.210 209 R CA -0.065 56.208 56.100 0.288 0.000 1.115 209 R CB 0.193 30.597 30.300 0.173 0.000 1.127 209 R HN 0.395 nan 8.270 nan 0.000 0.523 210 M N 0.769 120.642 119.600 0.455 0.000 2.395 210 M HA 0.279 4.766 4.480 0.013 0.000 0.307 210 M C -0.220 176.398 176.300 0.531 0.000 1.091 210 M CA -0.700 54.832 55.300 0.387 0.000 0.919 210 M CB 2.518 35.271 32.600 0.255 0.000 1.662 210 M HN 0.206 nan 8.290 nan 0.000 0.440 211 S N 2.503 118.397 115.700 0.322 0.000 2.533 211 S HA 0.195 4.673 4.470 0.013 0.000 0.282 211 S C 0.118 174.915 174.600 0.329 0.000 1.304 211 S CA -0.450 57.918 58.200 0.281 0.000 1.063 211 S CB 0.383 63.674 63.200 0.153 0.000 0.881 211 S HN 0.580 nan 8.310 nan 0.000 0.493 212 R N 2.714 123.382 120.500 0.280 0.000 2.784 212 R HA 0.159 4.506 4.340 0.013 0.000 0.266 212 R C -0.203 176.169 176.300 0.120 0.000 1.044 212 R CA -0.377 55.852 56.100 0.215 0.000 1.151 212 R CB 0.208 30.428 30.300 -0.133 0.000 1.037 212 R HN 0.652 nan 8.270 nan 0.000 0.478 213 L N 5.486 126.769 121.223 0.100 0.000 2.456 213 L HA 0.014 4.361 4.340 0.013 0.000 0.277 213 L C 0.158 177.030 176.870 0.003 0.000 1.124 213 L CA -0.273 54.587 54.840 0.033 0.000 0.880 213 L CB 0.088 42.154 42.059 0.011 0.000 1.192 213 L HN 0.770 nan 8.230 nan 0.000 0.463 214 N N 3.519 122.219 118.700 -0.001 0.000 2.424 214 N HA 0.038 4.785 4.740 0.013 0.000 0.257 214 N C 0.922 176.425 175.510 -0.011 0.000 1.250 214 N CA 0.075 53.120 53.050 -0.007 0.000 0.946 214 N CB 1.018 39.504 38.487 -0.002 0.000 1.175 214 N HN 0.581 nan 8.380 nan 0.000 0.477 215 G N 0.216 109.011 108.800 -0.008 0.000 2.448 215 G HA2 -0.255 3.713 3.960 0.013 0.000 0.219 215 G HA3 -0.255 3.713 3.960 0.013 0.000 0.219 215 G C 0.946 175.846 174.900 -0.001 0.000 1.127 215 G CA 0.332 45.431 45.100 -0.003 0.000 0.766 215 G HN 0.682 nan 8.290 nan 0.000 0.552 216 N N 0.160 118.857 118.700 -0.004 0.000 2.270 216 N HA 0.069 4.817 4.740 0.013 0.000 0.198 216 N C 0.468 175.968 175.510 -0.017 0.000 1.117 216 N CA -0.003 53.045 53.050 -0.004 0.000 0.845 216 N CB 0.590 39.076 38.487 -0.001 0.000 0.980 216 N HN 0.144 nan 8.380 nan 0.000 0.486 217 S N 0.633 116.315 115.700 -0.029 0.000 2.549 217 S HA 0.197 4.675 4.470 0.013 0.000 0.279 217 S C 1.673 176.218 174.600 -0.091 0.000 1.321 217 S CA -0.498 57.667 58.200 -0.058 0.000 1.054 217 S CB 0.590 63.752 63.200 -0.064 0.000 0.899 217 S HN 0.151 nan 8.310 nan 0.000 0.497 218 L N 4.027 125.173 121.223 -0.128 0.000 2.265 218 L HA -0.085 4.262 4.340 0.013 0.000 0.215 218 L C 2.298 178.888 176.870 -0.467 0.000 1.117 218 L CA 1.155 55.879 54.840 -0.193 0.000 0.782 218 L CB -0.538 41.418 42.059 -0.172 0.000 0.914 218 L HN 0.729 nan 8.230 nan 0.000 0.441 219 E N -0.118 119.822 120.200 -0.433 0.000 2.204 219 E HA -0.094 4.264 4.350 0.013 0.000 0.195 219 E C 0.495 176.867 176.600 -0.380 0.000 0.990 219 E CA 0.091 56.154 56.400 -0.561 0.000 0.821 219 E CB 0.012 29.525 29.700 -0.312 0.000 0.750 219 E HN 0.275 nan 8.360 nan 0.000 0.477 220 R N 1.293 121.692 120.500 -0.168 0.000 2.485 220 R HA -0.066 4.282 4.340 0.013 0.000 0.304 220 R C 0.899 177.288 176.300 0.147 0.000 0.934 220 R CA 0.306 56.398 56.100 -0.013 0.000 1.102 220 R CB 0.401 30.710 30.300 0.014 0.000 0.906 220 R HN 0.147 nan 8.270 nan 0.000 0.407 221 V N -0.182 119.816 119.914 0.139 0.000 3.477 221 V HA 0.386 4.514 4.120 0.013 0.000 0.297 221 V C 1.068 177.289 176.094 0.212 0.000 1.433 221 V CA 0.835 63.276 62.300 0.234 0.000 1.052 221 V CB 0.608 32.556 31.823 0.209 0.000 0.895 221 V HN 0.853 nan 8.190 nan 0.000 0.438 222 G N 0.112 108.981 108.800 0.114 0.000 2.278 222 G HA2 -0.222 3.746 3.960 0.013 0.000 0.210 222 G HA3 -0.222 3.746 3.960 0.013 0.000 0.210 222 G C 0.196 175.114 174.900 0.029 0.000 1.000 222 G CA 0.187 45.392 45.100 0.176 0.000 0.635 222 G HN 0.766 nan 8.290 nan 0.000 0.495 223 H N 3.745 122.575 119.070 -0.400 0.000 3.082 223 H HA 0.233 4.797 4.556 0.014 0.000 0.275 223 H C -0.452 174.789 175.328 -0.145 0.000 1.032 223 H CA -0.392 55.413 56.048 -0.405 0.000 1.477 223 H CB 1.599 31.000 29.762 -0.603 0.000 1.520 223 H HN 0.207 nan 8.280 nan 0.000 0.521 224 P HA -0.150 nan 4.420 nan 0.000 0.216 224 P C 0.934 178.262 177.300 0.045 0.000 1.150 224 P CA 1.581 64.659 63.100 -0.038 0.000 0.843 224 P CB 0.099 31.752 31.700 -0.079 0.000 0.787 225 T N -4.131 110.524 114.554 0.167 0.000 3.223 225 T HA 0.119 4.477 4.350 0.013 0.000 0.259 225 T C 0.716 175.502 174.700 0.143 0.000 1.015 225 T CA -0.519 61.678 62.100 0.161 0.000 0.908 225 T CB -0.672 68.288 68.868 0.154 0.000 1.054 225 T HN 0.088 nan 8.240 nan 0.000 0.567 226 Q N 2.140 122.027 119.800 0.145 0.000 2.262 226 Q HA 0.047 4.395 4.340 0.013 0.000 0.298 226 Q C -0.499 175.475 176.000 -0.044 0.000 1.083 226 Q CA 0.428 56.198 55.803 -0.054 0.000 0.962 226 Q CB 0.390 29.093 28.738 -0.058 0.000 1.104 226 Q HN 0.471 nan 8.270 nan 0.000 0.376 227 K N 5.686 126.019 120.400 -0.112 0.000 2.237 227 K HA 0.301 4.629 4.320 0.013 0.000 0.270 227 K C -2.206 174.340 176.600 -0.090 0.000 1.015 227 K CA -1.532 54.710 56.287 -0.075 0.000 0.949 227 K CB 0.452 32.791 32.500 -0.269 0.000 0.976 227 K HN 0.520 nan 8.250 nan 0.000 0.472 228 P HA -0.033 nan 4.420 nan 0.000 0.271 228 P C -0.236 176.984 177.300 -0.133 0.000 1.216 228 P CA 0.038 63.095 63.100 -0.071 0.000 0.776 228 P CB 1.343 33.044 31.700 0.001 0.000 0.881 229 A N 3.968 126.714 122.820 -0.124 0.000 1.978 229 A HA -0.140 4.188 4.320 0.013 0.000 0.220 229 A C 2.255 179.762 177.584 -0.128 0.000 1.170 229 A CA 2.045 54.005 52.037 -0.128 0.000 0.636 229 A CB -1.438 17.483 19.000 -0.132 0.000 0.810 229 A HN 0.604 nan 8.150 nan 0.000 0.448 230 A N -0.589 122.154 122.820 -0.128 0.000 1.883 230 A HA -0.093 4.235 4.320 0.013 0.000 0.217 230 A C 2.368 179.847 177.584 -0.175 0.000 1.186 230 A CA 1.984 53.936 52.037 -0.143 0.000 0.624 230 A CB -1.161 17.769 19.000 -0.117 0.000 0.822 230 A HN 0.905 nan 8.150 nan 0.000 0.444 231 V N 0.324 120.121 119.914 -0.195 0.000 2.358 231 V HA -0.185 3.943 4.120 0.013 0.000 0.246 231 V C 2.212 178.294 176.094 -0.020 0.000 1.047 231 V CA 2.076 64.289 62.300 -0.144 0.000 1.035 231 V CB -0.481 31.139 31.823 -0.338 0.000 0.658 231 V HN 0.504 nan 8.190 nan 0.000 0.452 232 I N 0.225 120.775 120.570 -0.035 0.000 2.286 232 I HA -0.198 3.980 4.170 0.013 0.000 0.248 232 I C 2.520 178.615 176.117 -0.037 0.000 1.115 232 I CA 1.747 63.052 61.300 0.009 0.000 1.392 232 I CB -1.518 36.461 38.000 -0.035 0.000 1.065 232 I HN 0.485 nan 8.210 nan 0.000 0.418 233 E N 0.496 120.642 120.200 -0.089 0.000 2.038 233 E HA -0.258 4.100 4.350 0.013 0.000 0.195 233 E C 2.342 178.862 176.600 -0.133 0.000 1.000 233 E CA 1.275 57.610 56.400 -0.108 0.000 0.803 233 E CB -0.196 29.427 29.700 -0.128 0.000 0.750 233 E HN 0.346 nan 8.360 nan 0.000 0.448 234 R N 0.853 121.235 120.500 -0.198 0.000 2.091 234 R HA -0.171 4.177 4.340 0.013 0.000 0.238 234 R C 2.334 178.527 176.300 -0.178 0.000 1.136 234 R CA 1.187 57.110 56.100 -0.296 0.000 0.959 234 R CB -0.223 29.703 30.300 -0.624 0.000 0.856 234 R HN 0.142 nan 8.270 nan 0.000 0.437 235 L N -0.170 121.019 121.223 -0.057 0.000 2.017 235 L HA -0.166 4.182 4.340 0.013 0.000 0.208 235 L C 2.442 179.284 176.870 -0.046 0.000 1.073 235 L CA 1.009 55.843 54.840 -0.010 0.000 0.745 235 L CB -0.366 41.723 42.059 0.050 0.000 0.894 235 L HN 0.089 nan 8.230 nan 0.000 0.432 236 V N -0.197 119.695 119.914 -0.037 0.000 2.343 236 V HA -0.273 3.855 4.120 0.013 0.000 0.247 236 V C 2.593 178.671 176.094 -0.027 0.000 1.051 236 V CA 1.746 64.027 62.300 -0.030 0.000 1.036 236 V CB -0.590 31.212 31.823 -0.036 0.000 0.654 236 V HN 0.401 nan 8.190 nan 0.000 0.451 237 R N -0.163 120.303 120.500 -0.056 0.000 2.115 237 R HA -0.018 4.330 4.340 0.013 0.000 0.230 237 R C 2.276 178.556 176.300 -0.033 0.000 1.111 237 R CA 1.373 57.445 56.100 -0.047 0.000 0.976 237 R CB -0.374 29.868 30.300 -0.096 0.000 0.870 237 R HN 0.536 nan 8.270 nan 0.000 0.445 238 A N 0.352 123.111 122.820 -0.100 0.000 1.984 238 A HA 0.092 4.419 4.320 0.013 0.000 0.214 238 A C 1.751 179.321 177.584 -0.022 0.000 1.173 238 A CA 0.542 52.458 52.037 -0.202 0.000 0.673 238 A CB 0.141 18.960 19.000 -0.302 0.000 0.830 238 A HN 0.141 nan 8.150 nan 0.000 0.453 239 L N 0.137 121.393 121.223 0.056 0.000 2.640 239 L HA 0.194 4.541 4.340 0.013 0.000 0.230 239 L C 0.522 177.594 176.870 0.337 0.000 1.123 239 L CA 0.359 55.309 54.840 0.184 0.000 0.900 239 L CB 0.064 42.079 42.059 -0.073 0.000 1.146 239 L HN 0.421 nan 8.230 nan 0.000 0.484 240 S N -1.166 114.691 115.700 0.262 0.000 2.546 240 S HA 0.498 4.975 4.470 0.013 0.000 0.274 240 S C -0.690 173.799 174.600 -0.184 0.000 1.121 240 S CA -0.840 57.357 58.200 -0.006 0.000 0.887 240 S CB 1.510 64.651 63.200 -0.098 0.000 1.094 240 S HN 0.326 nan 8.310 nan 0.000 0.474 241 H N -0.426 118.280 119.070 -0.607 0.000 2.496 241 H HA 0.722 5.285 4.556 0.011 0.000 0.342 241 H C -3.109 172.063 175.328 -0.260 0.000 1.170 241 H CA -2.331 53.326 56.048 -0.652 0.000 1.274 241 H CB -0.466 28.653 29.762 -1.072 0.000 1.538 241 H HN 0.324 nan 8.280 nan 0.000 0.542 242 P HA 0.004 nan 4.420 nan 0.000 0.262 242 P C 0.970 178.260 177.300 -0.016 0.000 1.182 242 P CA 2.019 65.106 63.100 -0.022 0.000 0.761 242 P CB 0.605 32.319 31.700 0.022 0.000 0.795 243 G N 1.924 110.697 108.800 -0.045 0.000 2.234 243 G HA2 -0.261 3.706 3.960 0.013 0.000 0.260 243 G HA3 -0.261 3.706 3.960 0.013 0.000 0.260 243 G C 0.488 175.332 174.900 -0.094 0.000 0.987 243 G CA 0.371 45.451 45.100 -0.034 0.000 0.625 243 G HN 0.786 nan 8.290 nan 0.000 0.532 244 S N -0.286 115.260 115.700 -0.257 0.000 2.634 244 S HA 0.658 5.135 4.470 0.013 0.000 0.261 244 S C 0.214 174.689 174.600 -0.209 0.000 1.271 244 S CA 0.614 58.600 58.200 -0.357 0.000 0.985 244 S CB 1.555 64.183 63.200 -0.954 0.000 0.968 244 S HN 0.607 nan 8.310 nan 0.000 0.568 245 T N 1.415 115.878 114.554 -0.153 0.000 2.799 245 T HA 0.530 4.888 4.350 0.013 0.000 0.286 245 T C -0.554 174.104 174.700 -0.071 0.000 0.973 245 T CA -0.570 61.475 62.100 -0.090 0.000 1.035 245 T CB 0.982 69.816 68.868 -0.057 0.000 0.932 245 T HN 0.526 nan 8.240 nan 0.000 0.469 246 V N 4.527 124.415 119.914 -0.042 0.000 2.459 246 V HA 0.554 4.682 4.120 0.013 0.000 0.295 246 V C -0.404 175.684 176.094 -0.010 0.000 1.029 246 V CA -0.872 61.416 62.300 -0.020 0.000 0.874 246 V CB 1.493 33.313 31.823 -0.005 0.000 0.985 246 V HN 0.672 nan 8.190 nan 0.000 0.438 247 L N 3.951 125.157 121.223 -0.028 0.000 2.346 247 L HA 0.862 5.209 4.340 0.013 0.000 0.274 247 L C -1.005 175.784 176.870 -0.134 0.000 1.007 247 L CA 0.175 54.983 54.840 -0.054 0.000 0.818 247 L CB 1.969 44.006 42.059 -0.037 0.000 1.284 247 L HN 0.709 nan 8.230 nan 0.000 0.424 248 D N 3.014 123.315 120.400 -0.165 0.000 2.470 248 D HA 0.226 4.874 4.640 0.013 0.000 0.233 248 D C -0.522 175.588 176.300 -0.316 0.000 1.372 248 D CA -0.264 53.549 54.000 -0.313 0.000 0.994 248 D CB 0.699 41.417 40.800 -0.136 0.000 1.377 248 D HN 0.374 nan 8.370 nan 0.000 0.586 249 F N 1.657 121.414 119.950 -0.321 0.000 2.641 249 F HA 0.471 5.006 4.527 0.013 0.000 0.302 249 F C 0.073 175.429 175.800 -0.741 0.000 1.098 249 F CA -0.678 57.007 58.000 -0.524 0.000 1.318 249 F CB -0.203 38.423 39.000 -0.624 0.000 1.035 249 F HN 0.020 nan 8.300 nan 0.000 0.551 250 F N 0.269 120.080 119.950 -0.231 0.000 2.790 250 F HA 0.589 5.123 4.527 0.013 0.000 0.371 250 F C 1.661 177.333 175.800 -0.214 0.000 1.293 250 F CA -1.152 56.735 58.000 -0.188 0.000 1.205 250 F CB -0.004 38.873 39.000 -0.206 0.000 1.047 250 F HN 0.088 nan 8.300 nan 0.000 0.510 251 A N 0.267 122.992 122.820 -0.160 0.000 2.042 251 A HA 0.045 4.373 4.320 0.013 0.000 0.222 251 A C 2.478 180.057 177.584 -0.008 0.000 1.167 251 A CA 1.962 53.928 52.037 -0.117 0.000 0.649 251 A CB -1.114 17.764 19.000 -0.203 0.000 0.809 251 A HN 0.762 nan 8.150 nan 0.000 0.457 252 G N -0.619 108.178 108.800 -0.004 0.000 2.879 252 G HA2 -0.511 3.457 3.960 0.013 0.000 0.353 252 G HA3 -0.511 3.457 3.960 0.013 0.000 0.353 252 G C 1.679 176.676 174.900 0.162 0.000 1.182 252 G CA 2.560 47.686 45.100 0.042 0.000 0.957 252 G HN 1.747 nan 8.290 nan 0.000 0.587 253 S N 0.974 116.490 115.700 -0.307 0.000 2.558 253 S HA 0.406 4.883 4.470 0.013 0.000 0.217 253 S C 2.159 176.800 174.600 0.069 0.000 0.975 253 S CA 1.294 59.385 58.200 -0.181 0.000 0.912 253 S CB 0.283 63.278 63.200 -0.342 0.000 0.776 253 S HN 2.722 nan 8.310 nan 0.000 0.526 254 G N 0.702 109.625 108.800 0.207 0.000 2.147 254 G HA2 -0.288 3.679 3.960 0.013 0.000 0.244 254 G HA3 -0.288 3.679 3.960 0.013 0.000 0.244 254 G C 0.644 175.513 174.900 -0.052 0.000 1.005 254 G CA 0.349 45.565 45.100 0.193 0.000 0.713 254 G HN 0.923 nan 8.290 nan 0.000 0.515 255 V N 0.207 120.077 119.914 -0.073 0.000 2.490 255 V HA -0.146 3.982 4.120 0.013 0.000 0.250 255 V C 2.724 178.759 176.094 -0.098 0.000 1.061 255 V CA 3.449 65.682 62.300 -0.112 0.000 1.064 255 V CB -0.539 31.203 31.823 -0.136 0.000 0.670 255 V HN 0.547 nan 8.190 nan 0.000 0.461 256 T N 0.609 115.131 114.554 -0.055 0.000 2.720 256 T HA -0.142 4.216 4.350 0.013 0.000 0.268 256 T C 2.000 176.686 174.700 -0.024 0.000 1.037 256 T CA 1.724 63.808 62.100 -0.027 0.000 1.144 256 T CB -0.539 68.333 68.868 0.007 0.000 0.864 256 T HN 0.703 nan 8.240 nan 0.000 0.444 257 A N 1.647 124.451 122.820 -0.028 0.000 1.898 257 A HA -0.089 4.238 4.320 0.013 0.000 0.216 257 A C 2.278 179.721 177.584 -0.235 0.000 1.181 257 A CA 1.864 53.860 52.037 -0.068 0.000 0.620 257 A CB -0.604 18.314 19.000 -0.137 0.000 0.819 257 A HN 0.459 nan 8.150 nan 0.000 0.442 258 R N -0.403 119.939 120.500 -0.264 0.000 2.091 258 R HA -0.112 4.236 4.340 0.013 0.000 0.238 258 R C 1.813 177.984 176.300 -0.215 0.000 1.136 258 R CA 1.968 57.908 56.100 -0.266 0.000 0.959 258 R CB -0.452 29.731 30.300 -0.194 0.000 0.856 258 R HN 0.265 nan 8.270 nan 0.000 0.437 259 V N 0.945 120.768 119.914 -0.152 0.000 2.453 259 V HA -0.142 3.986 4.120 0.013 0.000 0.247 259 V C 2.442 178.478 176.094 -0.097 0.000 1.048 259 V CA 1.706 63.935 62.300 -0.118 0.000 1.049 259 V CB -0.426 31.342 31.823 -0.091 0.000 0.672 259 V HN 0.576 nan 8.190 nan 0.000 0.457 260 A N 0.114 122.894 122.820 -0.068 0.000 1.902 260 A HA -0.160 4.168 4.320 0.013 0.000 0.217 260 A C 2.160 179.747 177.584 0.004 0.000 1.181 260 A CA 1.790 53.832 52.037 0.010 0.000 0.623 260 A CB -0.497 18.575 19.000 0.119 0.000 0.818 260 A HN 0.494 nan 8.150 nan 0.000 0.443 261 I N -0.525 119.936 120.570 -0.181 0.000 2.163 261 I HA -0.341 3.837 4.170 0.013 0.000 0.243 261 I C 2.792 178.778 176.117 -0.218 0.000 1.085 261 I CA 1.713 62.800 61.300 -0.355 0.000 1.347 261 I CB -0.509 37.002 38.000 -0.816 0.000 1.044 261 I HN 0.436 nan 8.210 nan 0.000 0.408 262 Q N 0.280 119.960 119.800 -0.201 0.000 2.170 262 Q HA -0.178 4.169 4.340 0.013 0.000 0.203 262 Q C 1.513 177.467 176.000 -0.077 0.000 0.976 262 Q CA 1.041 56.765 55.803 -0.133 0.000 0.858 262 Q CB 0.030 28.692 28.738 -0.127 0.000 0.907 262 Q HN 0.435 nan 8.270 nan 0.000 0.433 263 E N -0.836 119.327 120.200 -0.063 0.000 2.465 263 E HA 0.086 4.444 4.350 0.013 0.000 0.191 263 E C 0.688 177.279 176.600 -0.016 0.000 1.053 263 E CA 0.505 56.881 56.400 -0.040 0.000 0.869 263 E CB 0.773 30.446 29.700 -0.045 0.000 0.977 263 E HN 0.452 nan 8.360 nan 0.000 0.483 264 G N 2.046 110.848 108.800 0.004 0.000 2.160 264 G HA2 -0.300 3.668 3.960 0.013 0.000 0.244 264 G HA3 -0.300 3.668 3.960 0.013 0.000 0.244 264 G C 0.108 175.022 174.900 0.024 0.000 1.022 264 G CA 0.196 45.314 45.100 0.029 0.000 0.741 264 G HN 0.100 nan 8.290 nan 0.000 0.508 265 R N -0.099 120.423 120.500 0.037 0.000 2.732 265 R HA 0.622 4.969 4.340 0.013 0.000 0.278 265 R C 0.321 176.641 176.300 0.033 0.000 0.976 265 R CA -0.877 55.224 56.100 0.002 0.000 0.963 265 R CB 0.566 30.851 30.300 -0.026 0.000 1.150 265 R HN 0.211 nan 8.270 nan 0.000 0.478 266 N N -0.293 118.360 118.700 -0.079 0.000 2.408 266 N HA 0.420 5.168 4.740 0.013 0.000 0.260 266 N C -0.696 174.740 175.510 -0.122 0.000 1.242 266 N CA -0.234 52.673 53.050 -0.238 0.000 0.959 266 N CB 1.240 39.619 38.487 -0.180 0.000 1.201 266 N HN 0.646 nan 8.380 nan 0.000 0.511 267 S N -1.054 114.566 115.700 -0.133 0.000 2.547 267 S HA 0.643 5.121 4.470 0.013 0.000 0.270 267 S C -1.236 173.447 174.600 0.137 0.000 1.150 267 S CA -0.914 57.337 58.200 0.085 0.000 0.850 267 S CB 0.796 64.156 63.200 0.268 0.000 1.118 267 S HN 0.369 nan 8.310 nan 0.000 0.461 268 I N 1.369 122.012 120.570 0.121 0.000 2.468 268 I HA 0.428 4.606 4.170 0.013 0.000 0.284 268 I C -1.151 175.057 176.117 0.153 0.000 1.038 268 I CA -0.485 60.895 61.300 0.134 0.000 1.083 268 I CB 1.636 39.597 38.000 -0.065 0.000 1.223 268 I HN 0.730 nan 8.210 nan 0.000 0.443 269 C N 4.029 123.516 119.300 0.312 0.000 2.340 269 C HA 0.780 5.247 4.460 0.013 0.000 0.323 269 C C 0.405 175.570 174.990 0.291 0.000 1.260 269 C CA -0.523 58.683 59.018 0.313 0.000 1.464 269 C CB 1.221 29.312 27.740 0.585 0.000 2.156 269 C HN 0.805 nan 8.230 nan 0.000 0.476 270 T N -0.473 114.075 114.554 -0.009 0.000 2.900 270 T HA 0.759 5.117 4.350 0.013 0.000 0.295 270 T C -1.589 172.840 174.700 -0.453 0.000 1.044 270 T CA -0.442 61.582 62.100 -0.127 0.000 0.995 270 T CB 2.173 71.074 68.868 0.055 0.000 1.072 270 T HN 0.654 nan 8.240 nan 0.000 0.473 271 D N -0.124 119.950 120.400 -0.543 0.000 2.859 271 D HA 0.626 5.273 4.640 0.013 0.000 0.223 271 D C 0.870 177.125 176.300 -0.075 0.000 1.218 271 D CA -0.440 53.331 54.000 -0.381 0.000 0.850 271 D CB 1.834 42.242 40.800 -0.653 0.000 1.656 271 D HN 0.677 nan 8.370 nan 0.000 0.484 272 A N 2.184 125.020 122.820 0.028 0.000 2.067 272 A HA 0.363 4.691 4.320 0.013 0.000 0.219 272 A C 1.108 178.759 177.584 0.111 0.000 1.158 272 A CA 1.018 53.102 52.037 0.079 0.000 0.661 272 A CB -0.354 18.712 19.000 0.110 0.000 0.801 272 A HN 0.568 nan 8.150 nan 0.000 0.452 273 A N 0.138 123.046 122.820 0.146 0.000 2.362 273 A HA 0.552 4.880 4.320 0.013 0.000 0.276 273 A C -1.306 176.396 177.584 0.196 0.000 1.153 273 A CA -1.307 50.831 52.037 0.167 0.000 0.813 273 A CB 0.310 19.431 19.000 0.202 0.000 1.081 273 A HN 0.136 nan 8.150 nan 0.000 0.507 274 P HA -0.124 nan 4.420 nan 0.000 0.219 274 P C 1.229 178.588 177.300 0.098 0.000 1.146 274 P CA 0.908 64.078 63.100 0.117 0.000 0.808 274 P CB 0.042 31.781 31.700 0.065 0.000 0.779 275 V N -1.314 118.633 119.914 0.055 0.000 3.078 275 V HA -0.202 3.925 4.120 0.013 0.000 0.265 275 V C 1.959 177.984 176.094 -0.115 0.000 1.122 275 V CA 1.082 63.312 62.300 -0.117 0.000 1.141 275 V CB -1.567 30.116 31.823 -0.232 0.000 0.735 275 V HN 0.069 nan 8.190 nan 0.000 0.498 276 F N 1.672 121.651 119.950 0.048 0.000 2.126 276 F HA -0.164 4.370 4.527 0.013 0.000 0.299 276 F C 2.269 178.195 175.800 0.210 0.000 1.096 276 F CA 1.638 59.774 58.000 0.226 0.000 1.255 276 F CB -0.310 38.845 39.000 0.257 0.000 0.997 276 F HN 0.034 nan 8.300 nan 0.000 0.479 277 K N 0.143 120.539 120.400 -0.007 0.000 2.020 277 K HA -0.301 4.027 4.320 0.013 0.000 0.212 277 K C 2.177 178.716 176.600 -0.101 0.000 1.050 277 K CA 2.109 58.366 56.287 -0.049 0.000 0.929 277 K CB -0.556 31.990 32.500 0.077 0.000 0.714 277 K HN 0.486 nan 8.250 nan 0.000 0.443 278 E N 0.181 120.317 120.200 -0.107 0.000 2.038 278 E HA -0.236 4.122 4.350 0.013 0.000 0.195 278 E C 1.944 178.506 176.600 -0.063 0.000 1.000 278 E CA 1.401 57.729 56.400 -0.120 0.000 0.803 278 E CB -0.126 29.457 29.700 -0.196 0.000 0.750 278 E HN 0.273 nan 8.360 nan 0.000 0.448 279 Y N -0.432 119.856 120.300 -0.020 0.000 2.128 279 Y HA -0.245 4.312 4.550 0.012 0.000 0.284 279 Y C 2.331 178.162 175.900 -0.114 0.000 1.154 279 Y CA 1.447 59.541 58.100 -0.009 0.000 1.149 279 Y CB -1.345 37.181 38.460 0.110 0.000 0.976 279 Y HN 0.266 nan 8.280 nan 0.000 0.505 280 Y N 0.940 121.089 120.300 -0.252 0.000 2.151 280 Y HA -0.335 4.222 4.550 0.012 0.000 0.284 280 Y C 2.424 178.111 175.900 -0.355 0.000 1.166 280 Y CA 2.136 59.960 58.100 -0.461 0.000 1.163 280 Y CB -0.465 37.416 38.460 -0.964 0.000 0.974 280 Y HN 0.222 nan 8.280 nan 0.000 0.511 281 Q N -0.553 119.199 119.800 -0.080 0.000 2.079 281 Q HA -0.225 4.123 4.340 0.013 0.000 0.200 281 Q C 2.221 178.120 176.000 -0.169 0.000 0.974 281 Q CA 1.691 57.436 55.803 -0.098 0.000 0.840 281 Q CB -0.190 28.509 28.738 -0.065 0.000 0.898 281 Q HN 0.209 nan 8.270 nan 0.000 0.430 282 K N 0.975 121.280 120.400 -0.158 0.000 2.063 282 K HA -0.242 4.085 4.320 0.013 0.000 0.208 282 K C 1.982 178.321 176.600 -0.435 0.000 1.048 282 K CA 1.484 57.603 56.287 -0.280 0.000 0.928 282 K CB -0.114 32.325 32.500 -0.101 0.000 0.713 282 K HN -0.030 nan 8.250 nan 0.000 0.442 283 Q N 0.139 119.823 119.800 -0.194 0.000 2.226 283 Q HA -0.019 4.329 4.340 0.013 0.000 0.204 283 Q C 1.748 177.654 176.000 -0.157 0.000 0.975 283 Q CA 1.482 57.239 55.803 -0.076 0.000 0.866 283 Q CB -0.046 28.558 28.738 -0.223 0.000 0.915 283 Q HN 0.442 nan 8.270 nan 0.000 0.440 284 L N -0.758 120.311 121.223 -0.256 0.000 2.162 284 L HA -0.053 4.295 4.340 0.013 0.000 0.205 284 L C 2.300 179.082 176.870 -0.146 0.000 1.086 284 L CA 1.381 56.112 54.840 -0.182 0.000 0.778 284 L CB -0.860 41.125 42.059 -0.124 0.000 0.928 284 L HN 0.339 nan 8.230 nan 0.000 0.446 285 T N -2.324 112.073 114.554 -0.262 0.000 2.897 285 T HA -0.179 4.179 4.350 0.013 0.000 0.271 285 T C 1.550 176.116 174.700 -0.223 0.000 1.084 285 T CA 1.062 63.003 62.100 -0.265 0.000 1.123 285 T CB -0.486 68.163 68.868 -0.365 0.000 0.865 285 T HN 0.076 nan 8.240 nan 0.000 0.496 286 F N 1.332 121.245 119.950 -0.061 0.000 2.206 286 F HA 0.332 4.865 4.527 0.011 0.000 0.298 286 F C 2.161 177.924 175.800 -0.063 0.000 1.090 286 F CA -0.054 57.908 58.000 -0.062 0.000 1.323 286 F CB -0.603 38.348 39.000 -0.082 0.000 1.028 286 F HN 0.152 nan 8.300 nan 0.000 0.492 287 L N -0.063 121.214 121.223 0.090 0.000 2.291 287 L HA -0.071 4.277 4.340 0.013 0.000 0.214 287 L C 1.175 178.078 176.870 0.055 0.000 1.120 287 L CA 0.280 55.136 54.840 0.028 0.000 0.799 287 L CB -0.985 41.036 42.059 -0.063 0.000 0.925 287 L HN 0.291 nan 8.230 nan 0.000 0.446 298 S N 0.090 115.901 115.700 0.184 0.000 2.571 298 S HA 0.729 5.207 4.470 0.013 0.000 0.284 298 S C -0.838 173.915 174.600 0.254 0.000 1.128 298 S CA -0.636 57.655 58.200 0.150 0.000 0.970 298 S CB 1.472 64.701 63.200 0.048 0.000 1.039 298 S HN 0.343 nan 8.310 nan 0.000 0.485 299 Y N -0.741 119.604 120.300 0.075 0.000 2.615 299 Y HA 0.806 5.359 4.550 0.005 0.000 0.341 299 Y C -0.842 175.140 175.900 0.138 0.000 1.089 299 Y CA -1.210 56.975 58.100 0.142 0.000 1.049 299 Y CB 1.078 39.637 38.460 0.165 0.000 1.296 299 Y HN 0.800 nan 8.280 nan 0.000 0.470 300 E N 2.164 122.527 120.200 0.271 0.000 2.224 300 E HA 0.499 4.857 4.350 0.013 0.000 0.265 300 E C -1.560 175.229 176.600 0.316 0.000 0.878 300 E CA -0.816 55.679 56.400 0.159 0.000 0.759 300 E CB 1.329 31.089 29.700 0.101 0.000 1.164 300 E HN 0.642 nan 8.360 nan 0.000 0.414 301 I N 4.465 125.196 120.570 0.267 0.000 2.353 301 I HA 0.306 4.484 4.170 0.013 0.000 0.293 301 I C -0.354 175.921 176.117 0.264 0.000 0.992 301 I CA -0.789 60.719 61.300 0.347 0.000 1.268 301 I CB 1.261 39.463 38.000 0.336 0.000 1.387 301 I HN 0.323 nan 8.210 nan 0.000 0.478 302 V N 5.818 125.901 119.914 0.282 0.000 2.569 302 V HA 0.325 4.453 4.120 0.013 0.000 0.301 302 V C 0.031 176.158 176.094 0.055 0.000 1.044 302 V CA -0.849 61.540 62.300 0.148 0.000 0.874 302 V CB 2.070 33.950 31.823 0.095 0.000 1.002 302 V HN 0.738 nan 8.190 nan 0.000 0.424 303 E N 3.003 123.133 120.200 -0.117 0.000 2.313 303 E HA 0.635 4.993 4.350 0.013 0.000 0.272 303 E C 0.152 176.530 176.600 -0.371 0.000 1.038 303 E CA 0.372 56.445 56.400 -0.545 0.000 0.863 303 E CB 1.645 30.981 29.700 -0.606 0.000 1.060 303 E HN 1.203 nan 8.360 nan 0.000 0.402 304 G N 1.856 110.394 108.800 -0.436 0.000 3.367 304 G HA2 0.002 3.970 3.960 0.013 0.000 0.686 304 G HA3 0.002 3.970 3.960 0.013 0.000 0.686 304 G C 0.312 174.929 174.900 -0.473 0.000 1.146 304 G CA -0.222 44.667 45.100 -0.351 0.000 0.913 304 G HN 0.676 nan 8.290 nan 0.000 0.554 305 A N 1.671 124.125 122.820 -0.611 0.000 2.024 305 A HA 0.268 4.595 4.320 0.013 0.000 0.220 305 A C 2.811 179.785 177.584 -1.016 0.000 1.164 305 A CA 2.707 53.969 52.037 -1.290 0.000 0.643 305 A CB -0.440 18.083 19.000 -0.795 0.000 0.806 305 A HN 2.476 nan 8.150 nan 0.000 0.451 306 A N -0.093 122.432 122.820 -0.490 0.000 2.125 306 A HA -0.135 4.192 4.320 0.013 0.000 0.219 306 A C 1.345 178.797 177.584 -0.220 0.000 1.156 306 A CA 1.492 53.359 52.037 -0.282 0.000 0.671 306 A CB -0.614 18.279 19.000 -0.179 0.000 0.794 306 A HN 0.702 nan 8.150 nan 0.000 0.459 307 N N -1.350 117.192 118.700 -0.265 0.000 2.238 307 N HA 0.234 4.981 4.740 0.013 0.000 0.222 307 N C 0.328 175.845 175.510 0.012 0.000 1.133 307 N CA -0.289 52.697 53.050 -0.107 0.000 0.854 307 N CB 0.152 38.590 38.487 -0.082 0.000 1.041 307 N HN 0.239 nan 8.380 nan 0.000 0.510 308 F N 1.425 121.370 119.950 -0.008 0.000 2.120 308 F HA -0.091 4.443 4.527 0.012 0.000 0.300 308 F C 2.594 178.397 175.800 0.004 0.000 1.095 308 F CA 1.087 59.089 58.000 0.004 0.000 1.249 308 F CB -1.129 37.873 39.000 0.003 0.000 0.995 308 F HN 0.176 nan 8.300 nan 0.000 0.480 309 G N -0.439 108.479 108.800 0.197 0.000 2.507 309 G HA2 -0.274 3.694 3.960 0.013 0.000 0.221 309 G HA3 -0.274 3.694 3.960 0.013 0.000 0.221 309 G C 1.926 176.871 174.900 0.076 0.000 1.119 309 G CA 1.168 46.333 45.100 0.108 0.000 0.751 309 G HN 0.518 nan 8.290 nan 0.000 0.574 310 A N 0.845 123.709 122.820 0.073 0.000 1.940 310 A HA 0.225 4.553 4.320 0.013 0.000 0.219 310 A C 2.670 180.277 177.584 0.039 0.000 1.176 310 A CA 2.325 54.392 52.037 0.050 0.000 0.631 310 A CB -0.523 18.508 19.000 0.052 0.000 0.814 310 A HN 0.931 nan 8.150 nan 0.000 0.446 311 A N -1.213 121.639 122.820 0.054 0.000 2.178 311 A HA 0.398 4.725 4.320 0.013 0.000 0.211 311 A C 1.899 179.483 177.584 -0.000 0.000 1.157 311 A CA 0.465 52.506 52.037 0.007 0.000 0.780 311 A CB -0.259 18.755 19.000 0.022 0.000 0.828 311 A HN 0.436 nan 8.150 nan 0.000 0.476 312 L N -0.854 120.384 121.223 0.025 0.000 2.209 312 L HA 0.015 4.363 4.340 0.013 0.000 0.207 312 L C 1.445 178.323 176.870 0.012 0.000 1.094 312 L CA 0.144 54.993 54.840 0.015 0.000 0.790 312 L CB -0.372 41.706 42.059 0.031 0.000 0.932 312 L HN 0.497 nan 8.230 nan 0.000 0.447 313 Q N 2.014 121.824 119.800 0.017 0.000 2.304 313 Q HA -0.079 4.269 4.340 0.013 0.000 0.315 313 Q C -0.259 175.747 176.000 0.010 0.000 1.075 313 Q CA 0.257 56.070 55.803 0.015 0.000 0.988 313 Q CB 0.481 29.228 28.738 0.016 0.000 1.146 313 Q HN 0.257 nan 8.270 nan 0.000 0.383 314 R N 3.094 123.604 120.500 0.017 0.000 2.351 314 R HA 0.320 4.667 4.340 0.013 0.000 0.321 314 R C 0.047 176.359 176.300 0.020 0.000 1.182 314 R CA 0.290 56.403 56.100 0.022 0.000 1.011 314 R CB 0.216 30.537 30.300 0.034 0.000 1.048 314 R HN 0.757 nan 8.270 nan 0.000 0.490 315 G N 0.000 108.808 108.800 0.014 0.000 5.446 315 G HA2 0.000 3.968 3.960 0.013 0.000 0.244 315 G HA3 0.000 3.968 3.960 0.013 0.000 0.244 315 G CA 0.000 45.109 45.100 0.016 0.000 0.502 315 G HN 0.000 nan 8.290 nan 0.000 0.925