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 1z19_1_B DATA FIRST_RESID 75 DATA SEQUENCE TLHSWLDRYE KILASRGIKQ KTLINYXSKI KAIRRGLPDA PLEDITTKEI DATA SEQUENCE AAXLNGYIDE GKAASAKLIR STLSDAFREA IAEGHITTNH VAATRAAKSK DATA SEQUENCE VRRSRLTADE YLKIYQAAES SPCWLRLAXE LAVVTGQRVG DLCEXKWSDI DATA SEQUENCE VDGYLYVEQS KTGVKIAIPT ALHIDALGIS XKETLDKCKE ILGGETIIAS DATA SEQUENCE TRREPLSSGT VSRYFXRARK ASGLSFEGDP PTFHELRSLS ARLYEKQISD DATA SEQUENCE KFAQHLLGHK SDTXASQXRD DRGREWDKIE IK 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 75 T HA 0.000 nan 4.350 nan 0.000 0.228 75 T C 0.000 174.728 174.700 0.047 0.000 1.109 75 T CA 0.000 62.093 62.100 -0.011 0.000 1.349 75 T CB 0.000 68.862 68.868 -0.009 0.000 0.612 76 L N 2.862 124.113 121.223 0.047 0.000 1.963 76 L HA -0.119 4.221 4.340 0.000 0.000 0.220 76 L C 2.193 179.217 176.870 0.258 0.000 1.076 76 L CA 2.255 57.179 54.840 0.141 0.000 0.772 76 L CB -0.861 41.290 42.059 0.153 0.000 0.892 76 L HN 0.884 nan 8.230 nan 0.000 0.435 77 H N -1.841 117.262 119.070 0.056 0.000 2.421 77 H HA -0.107 4.449 4.556 0.000 0.000 0.298 77 H C 2.245 177.591 175.328 0.029 0.000 1.087 77 H CA 0.912 56.985 56.048 0.042 0.000 1.330 77 H CB 0.127 29.907 29.762 0.030 0.000 1.388 77 H HN 0.403 nan 8.280 nan 0.000 0.526 78 S N 0.184 115.982 115.700 0.164 0.000 2.383 78 S HA -0.153 4.317 4.470 0.000 0.000 0.227 78 S C 1.737 176.384 174.600 0.078 0.000 1.026 78 S CA 0.548 58.802 58.200 0.089 0.000 0.981 78 S CB -0.226 63.012 63.200 0.062 0.000 0.818 78 S HN 0.578 nan 8.310 nan 0.000 0.472 79 W N 2.003 123.269 121.300 -0.058 0.000 2.388 79 W HA -0.045 4.615 4.660 0.000 0.000 0.294 79 W C 1.253 177.773 176.519 0.002 0.000 1.212 79 W CA 0.755 58.047 57.345 -0.089 0.000 1.271 79 W CB -0.257 29.101 29.460 -0.171 0.000 1.126 79 W HN 0.261 nan 8.180 nan 0.000 0.535 80 L N 0.575 121.744 121.223 -0.090 0.000 2.191 80 L HA -0.225 4.115 4.340 0.000 0.000 0.212 80 L C 2.215 179.001 176.870 -0.140 0.000 1.103 80 L CA 1.294 56.068 54.840 -0.109 0.000 0.769 80 L CB -0.849 41.212 42.059 0.004 0.000 0.908 80 L HN -0.155 nan 8.230 nan 0.000 0.438 81 D N -0.059 120.267 120.400 -0.125 0.000 2.097 81 D HA -0.192 4.448 4.640 0.000 0.000 0.197 81 D C 2.224 178.408 176.300 -0.194 0.000 0.984 81 D CA 1.036 54.966 54.000 -0.117 0.000 0.826 81 D CB -0.055 40.706 40.800 -0.065 0.000 0.973 81 D HN 0.113 nan 8.370 nan 0.000 0.460 82 R N 0.385 120.709 120.500 -0.293 0.000 2.081 82 R HA -0.184 4.156 4.340 0.000 0.000 0.235 82 R C 2.208 178.213 176.300 -0.491 0.000 1.131 82 R CA 1.101 56.971 56.100 -0.384 0.000 0.960 82 R CB -1.308 28.703 30.300 -0.481 0.000 0.856 82 R HN 0.184 nan 8.270 nan 0.000 0.436 83 Y N 1.648 121.434 120.300 -0.858 0.000 2.207 83 Y HA -0.193 4.358 4.550 0.000 0.000 0.287 83 Y C 1.670 177.371 175.900 -0.332 0.000 1.156 83 Y CA 2.246 59.940 58.100 -0.676 0.000 1.182 83 Y CB -0.261 37.811 38.460 -0.647 0.000 0.979 83 Y HN 0.299 nan 8.280 nan 0.000 0.521 84 E N -0.067 119.924 120.200 -0.349 0.000 2.058 84 E HA -0.245 4.105 4.350 0.000 0.000 0.194 84 E C 2.131 178.565 176.600 -0.276 0.000 0.997 84 E CA 1.673 57.882 56.400 -0.318 0.000 0.801 84 E CB -0.142 29.455 29.700 -0.171 0.000 0.746 84 E HN 0.472 nan 8.360 nan 0.000 0.450 85 K N 0.564 120.832 120.400 -0.220 0.000 2.063 85 K HA -0.167 4.153 4.320 0.000 0.000 0.208 85 K C 2.165 178.667 176.600 -0.163 0.000 1.048 85 K CA 1.280 57.472 56.287 -0.158 0.000 0.928 85 K CB -0.212 32.212 32.500 -0.126 0.000 0.713 85 K HN 0.147 nan 8.250 nan 0.000 0.442 86 I N 1.213 121.657 120.570 -0.210 0.000 2.163 86 I HA -0.332 3.838 4.170 0.000 0.000 0.243 86 I C 2.265 178.274 176.117 -0.180 0.000 1.085 86 I CA 1.422 62.626 61.300 -0.160 0.000 1.347 86 I CB -0.462 37.463 38.000 -0.124 0.000 1.044 86 I HN 0.153 nan 8.210 nan 0.000 0.408 87 L N 0.738 121.774 121.223 -0.312 0.000 2.042 87 L HA -0.211 4.129 4.340 0.000 0.000 0.210 87 L C 2.756 179.562 176.870 -0.105 0.000 1.076 87 L CA 1.319 56.024 54.840 -0.226 0.000 0.749 87 L CB -0.774 41.104 42.059 -0.302 0.000 0.893 87 L HN 0.261 nan 8.230 nan 0.000 0.432 88 A N -1.063 121.688 122.820 -0.115 0.000 2.234 88 A HA -0.129 4.191 4.320 0.000 0.000 0.216 88 A C 2.151 179.704 177.584 -0.052 0.000 1.167 88 A CA 1.789 53.783 52.037 -0.072 0.000 0.698 88 A CB -0.314 18.641 19.000 -0.075 0.000 0.779 88 A HN 0.430 nan 8.150 nan 0.000 0.475 89 S N -1.628 114.040 115.700 -0.054 0.000 2.559 89 S HA 0.157 4.627 4.470 0.000 0.000 0.226 89 S C 1.432 176.021 174.600 -0.018 0.000 1.000 89 S CA -0.409 57.772 58.200 -0.032 0.000 0.948 89 S CB 0.184 63.366 63.200 -0.030 0.000 0.870 89 S HN 0.607 nan 8.310 nan 0.000 0.497 90 R N 1.152 121.642 120.500 -0.016 0.000 2.276 90 R HA 0.095 4.435 4.340 0.000 0.000 0.203 90 R C 1.426 177.733 176.300 0.011 0.000 1.017 90 R CA 0.618 56.721 56.100 0.005 0.000 1.010 90 R CB -0.165 30.148 30.300 0.022 0.000 0.900 90 R HN 0.453 nan 8.270 nan 0.000 0.469 91 G N 2.063 110.864 108.800 0.001 0.000 2.147 91 G HA2 -0.259 3.701 3.960 0.000 0.000 0.244 91 G HA3 -0.259 3.701 3.960 0.000 0.000 0.244 91 G C 0.308 175.209 174.900 0.002 0.000 1.005 91 G CA 0.441 45.540 45.100 -0.001 0.000 0.713 91 G HN 0.447 nan 8.290 nan 0.000 0.515 92 I N -2.711 117.864 120.570 0.008 0.000 2.945 92 I HA 0.711 4.881 4.170 0.000 0.000 0.292 92 I C 0.715 176.816 176.117 -0.027 0.000 1.093 92 I CA -1.015 60.286 61.300 0.002 0.000 1.336 92 I CB 0.671 38.687 38.000 0.028 0.000 1.435 92 I HN -0.031 nan 8.210 nan 0.000 0.593 93 K N 1.694 122.066 120.400 -0.046 0.000 2.168 93 K HA 0.225 4.545 4.320 0.000 0.000 0.258 93 K C 1.312 177.869 176.600 -0.072 0.000 1.010 93 K CA 0.875 57.130 56.287 -0.054 0.000 0.929 93 K CB 1.292 33.759 32.500 -0.054 0.000 0.998 93 K HN 0.721 nan 8.250 nan 0.000 0.479 94 Q N 1.960 121.723 119.800 -0.061 0.000 2.062 94 Q HA -0.303 4.037 4.340 0.000 0.000 0.209 94 Q C 1.911 177.859 176.000 -0.086 0.000 0.996 94 Q CA 2.659 58.424 55.803 -0.064 0.000 0.859 94 Q CB -0.827 27.880 28.738 -0.051 0.000 0.920 94 Q HN 0.607 nan 8.270 nan 0.000 0.415 95 K N 0.060 120.406 120.400 -0.090 0.000 2.063 95 K HA -0.097 4.223 4.320 0.000 0.000 0.208 95 K C 2.213 178.711 176.600 -0.170 0.000 1.048 95 K CA 2.262 58.485 56.287 -0.107 0.000 0.928 95 K CB -0.882 31.563 32.500 -0.092 0.000 0.713 95 K HN 0.565 nan 8.250 nan 0.000 0.442 96 T N 1.314 115.740 114.554 -0.213 0.000 2.746 96 T HA -0.130 4.220 4.350 0.000 0.000 0.267 96 T C 1.712 176.104 174.700 -0.513 0.000 1.039 96 T CA 1.435 63.295 62.100 -0.399 0.000 1.142 96 T CB -0.266 68.397 68.868 -0.342 0.000 0.866 96 T HN 0.236 nan 8.240 nan 0.000 0.444 97 L N 0.347 121.422 121.223 -0.248 0.000 2.056 97 L HA -0.012 4.328 4.340 0.000 0.000 0.207 97 L C 2.318 179.133 176.870 -0.092 0.000 1.078 97 L CA 1.286 56.056 54.840 -0.117 0.000 0.749 97 L CB -0.300 41.728 42.059 -0.052 0.000 0.901 97 L HN 0.265 nan 8.230 nan 0.000 0.433 98 I N 0.197 120.706 120.570 -0.102 0.000 2.163 98 I HA -0.358 3.812 4.170 0.000 0.000 0.243 98 I C 2.164 178.243 176.117 -0.063 0.000 1.085 98 I CA 1.303 62.563 61.300 -0.067 0.000 1.347 98 I CB -0.555 37.405 38.000 -0.065 0.000 1.044 98 I HN 0.417 nan 8.210 nan 0.000 0.408 99 N N -0.001 118.620 118.700 -0.132 0.000 2.069 99 N HA -0.156 4.584 4.740 0.000 0.000 0.191 99 N C 0.765 176.284 175.510 0.015 0.000 1.031 99 N CA 1.093 54.080 53.050 -0.105 0.000 0.852 99 N CB -0.433 37.932 38.487 -0.203 0.000 1.018 99 N HN 0.180 nan 8.380 nan 0.000 0.423 103 K N 1.695 122.137 120.400 0.070 0.000 2.103 103 K HA 0.253 4.573 4.320 0.000 0.000 0.204 103 K C 1.755 178.388 176.600 0.054 0.000 1.052 103 K CA 1.300 57.620 56.287 0.053 0.000 0.945 103 K CB -0.502 32.053 32.500 0.092 0.000 0.722 103 K HN 0.533 nan 8.250 nan 0.000 0.443 104 I N 1.091 121.707 120.570 0.077 0.000 2.202 104 I HA -0.264 3.906 4.170 0.000 0.000 0.242 104 I C 2.521 178.653 176.117 0.024 0.000 1.091 104 I CA 1.114 62.453 61.300 0.065 0.000 1.368 104 I CB -0.197 37.851 38.000 0.079 0.000 1.058 104 I HN 0.085 nan 8.210 nan 0.000 0.410 105 K N 1.365 121.777 120.400 0.020 0.000 2.074 105 K HA -0.229 4.091 4.320 0.000 0.000 0.209 105 K C 2.088 178.705 176.600 0.028 0.000 1.048 105 K CA 1.774 58.065 56.287 0.006 0.000 0.926 105 K CB -0.207 32.303 32.500 0.016 0.000 0.713 105 K HN 0.323 nan 8.250 nan 0.000 0.444 106 A N 0.710 123.561 122.820 0.052 0.000 1.898 106 A HA -0.094 4.226 4.320 0.000 0.000 0.216 106 A C 2.133 179.772 177.584 0.091 0.000 1.181 106 A CA 1.564 53.659 52.037 0.097 0.000 0.620 106 A CB -0.575 18.468 19.000 0.071 0.000 0.819 106 A HN 0.364 nan 8.150 nan 0.000 0.442 107 I N -0.859 119.745 120.570 0.056 0.000 2.361 107 I HA -0.270 3.901 4.170 0.000 0.000 0.251 107 I C 2.758 178.916 176.117 0.068 0.000 1.133 107 I CA 1.188 62.531 61.300 0.072 0.000 1.413 107 I CB -0.295 37.749 38.000 0.073 0.000 1.073 107 I HN 0.298 nan 8.210 nan 0.000 0.424 108 R N 0.417 120.908 120.500 -0.015 0.000 2.066 108 R HA -0.101 4.239 4.340 0.000 0.000 0.232 108 R C 2.473 178.793 176.300 0.035 0.000 1.131 108 R CA 1.240 57.253 56.100 -0.144 0.000 0.955 108 R CB -0.246 29.876 30.300 -0.297 0.000 0.851 108 R HN 0.324 nan 8.270 nan 0.000 0.432 109 R N -0.407 120.127 120.500 0.057 0.000 2.075 109 R HA -0.064 4.276 4.340 0.000 0.000 0.232 109 R C 2.375 178.744 176.300 0.116 0.000 1.126 109 R CA 1.330 57.483 56.100 0.089 0.000 0.963 109 R CB -0.406 29.941 30.300 0.078 0.000 0.858 109 R HN 0.319 nan 8.270 nan 0.000 0.435 110 G N 0.913 109.793 108.800 0.134 0.000 2.402 110 G HA2 -0.062 3.898 3.960 0.000 0.000 0.216 110 G HA3 -0.062 3.898 3.960 0.000 0.000 0.216 110 G C 0.591 175.568 174.900 0.129 0.000 1.162 110 G CA 0.383 45.567 45.100 0.139 0.000 0.777 110 G HN 0.030 nan 8.290 nan 0.000 0.539 111 L N 0.703 122.022 121.223 0.161 0.000 2.334 111 L HA 0.411 4.751 4.340 0.000 0.000 0.273 111 L C -2.304 174.678 176.870 0.187 0.000 1.013 111 L CA -2.221 52.713 54.840 0.156 0.000 0.816 111 L CB 2.378 44.535 42.059 0.163 0.000 1.278 111 L HN -0.105 nan 8.230 nan 0.000 0.431 112 P HA -0.004 nan 4.420 nan 0.000 0.271 112 P C -0.894 176.274 177.300 -0.220 0.000 1.244 112 P CA -0.214 62.857 63.100 -0.048 0.000 0.793 112 P CB 0.484 32.164 31.700 -0.033 0.000 0.984 113 D N -0.172 119.977 120.400 -0.417 0.000 3.110 113 D HA 0.403 5.043 4.640 0.000 0.000 0.254 113 D C -0.590 175.591 176.300 -0.200 0.000 1.283 113 D CA -0.244 53.441 54.000 -0.525 0.000 0.944 113 D CB -0.840 39.560 40.800 -0.666 0.000 1.066 113 D HN 0.297 nan 8.370 nan 0.000 0.496 114 A N 1.353 124.107 122.820 -0.110 0.000 2.288 114 A HA 0.731 5.051 4.320 0.000 0.000 0.328 114 A C -2.484 175.077 177.584 -0.038 0.000 1.123 114 A CA -1.726 50.276 52.037 -0.059 0.000 0.861 114 A CB 0.644 19.619 19.000 -0.041 0.000 1.272 114 A HN 0.201 nan 8.150 nan 0.000 0.490 115 P HA 0.042 nan 4.420 nan 0.000 0.261 115 P C 0.830 178.109 177.300 -0.036 0.000 1.183 115 P CA 0.254 63.333 63.100 -0.035 0.000 0.761 115 P CB 0.270 31.955 31.700 -0.025 0.000 0.785 116 L N 3.521 124.697 121.223 -0.079 0.000 2.021 116 L HA -0.290 4.051 4.340 0.000 0.000 0.215 116 L C 2.420 179.284 176.870 -0.010 0.000 1.074 116 L CA 2.004 56.768 54.840 -0.127 0.000 0.760 116 L CB -0.762 41.096 42.059 -0.335 0.000 0.889 116 L HN 0.531 nan 8.230 nan 0.000 0.433 117 E N -0.578 119.621 120.200 -0.002 0.000 2.171 117 E HA -0.268 4.082 4.350 0.000 0.000 0.197 117 E C 0.883 177.528 176.600 0.075 0.000 0.997 117 E CA 1.670 58.119 56.400 0.082 0.000 0.810 117 E CB -0.323 29.401 29.700 0.040 0.000 0.738 117 E HN 0.553 nan 8.360 nan 0.000 0.467 118 D N 0.666 121.072 120.400 0.011 0.000 2.339 118 D HA 0.160 4.800 4.640 0.000 0.000 0.217 118 D C 0.251 176.512 176.300 -0.064 0.000 1.050 118 D CA 0.079 54.059 54.000 -0.033 0.000 0.856 118 D CB 0.250 41.036 40.800 -0.023 0.000 0.922 118 D HN 0.260 nan 8.370 nan 0.000 0.518 119 I N 1.330 121.885 120.570 -0.024 0.000 2.379 119 I HA -0.020 4.150 4.170 0.000 0.000 0.290 119 I C 0.945 176.972 176.117 -0.151 0.000 1.063 119 I CA 0.183 61.484 61.300 0.001 0.000 1.351 119 I CB 1.043 39.147 38.000 0.173 0.000 1.410 119 I HN -0.280 nan 8.210 nan 0.000 0.505 120 T N 3.944 118.408 114.554 -0.151 0.000 2.910 120 T HA 0.098 4.448 4.350 0.000 0.000 0.293 120 T C 1.419 176.045 174.700 -0.124 0.000 1.015 120 T CA -0.403 61.575 62.100 -0.205 0.000 1.094 120 T CB 1.023 69.816 68.868 -0.125 0.000 0.968 120 T HN 0.745 nan 8.240 nan 0.000 0.521 121 T N 4.035 118.523 114.554 -0.111 0.000 2.737 121 T HA -0.131 4.219 4.350 0.000 0.000 0.269 121 T C 1.909 176.584 174.700 -0.041 0.000 1.040 121 T CA 1.451 63.521 62.100 -0.051 0.000 1.142 121 T CB -0.149 68.714 68.868 -0.008 0.000 0.861 121 T HN 0.630 nan 8.240 nan 0.000 0.456 122 K N 0.940 121.317 120.400 -0.038 0.000 2.032 122 K HA -0.171 4.149 4.320 0.000 0.000 0.209 122 K C 2.292 178.883 176.600 -0.016 0.000 1.048 122 K CA 1.615 57.889 56.287 -0.023 0.000 0.927 122 K CB -0.071 32.415 32.500 -0.023 0.000 0.712 122 K HN 0.422 nan 8.250 nan 0.000 0.441 123 E N 0.462 120.651 120.200 -0.019 0.000 2.051 123 E HA -0.176 4.174 4.350 0.000 0.000 0.192 123 E C 2.085 178.691 176.600 0.008 0.000 0.991 123 E CA 1.472 57.871 56.400 -0.001 0.000 0.799 123 E CB -0.093 29.608 29.700 0.001 0.000 0.748 123 E HN 0.332 nan 8.360 nan 0.000 0.449 124 I N 1.140 121.706 120.570 -0.008 0.000 2.163 124 I HA -0.311 3.859 4.170 0.000 0.000 0.243 124 I C 2.590 178.705 176.117 -0.003 0.000 1.085 124 I CA 1.049 62.342 61.300 -0.012 0.000 1.347 124 I CB -0.442 37.518 38.000 -0.067 0.000 1.044 124 I HN 0.108 nan 8.210 nan 0.000 0.408 125 A N 0.967 123.780 122.820 -0.011 0.000 1.917 125 A HA -0.085 4.235 4.320 0.000 0.000 0.219 125 A C 1.798 179.393 177.584 0.018 0.000 1.182 125 A CA 1.451 53.487 52.037 -0.001 0.000 0.633 125 A CB -0.938 18.058 19.000 -0.007 0.000 0.819 125 A HN 0.422 nan 8.150 nan 0.000 0.448 129 N N 1.505 120.255 118.700 0.083 0.000 2.223 129 N HA -0.090 4.650 4.740 0.000 0.000 0.185 129 N C 1.641 177.191 175.510 0.067 0.000 1.016 129 N CA 1.661 54.748 53.050 0.062 0.000 0.863 129 N CB -0.174 38.334 38.487 0.036 0.000 0.983 129 N HN 0.472 nan 8.380 nan 0.000 0.429 130 G N -0.024 108.821 108.800 0.076 0.000 2.421 130 G HA2 -0.250 3.710 3.960 0.000 0.000 0.216 130 G HA3 -0.250 3.710 3.960 0.000 0.000 0.216 130 G C 1.312 176.210 174.900 -0.004 0.000 1.171 130 G CA 0.525 45.636 45.100 0.017 0.000 0.775 130 G HN 0.289 nan 8.290 nan 0.000 0.543 131 Y N 0.630 120.936 120.300 0.009 0.000 2.200 131 Y HA 0.049 4.599 4.550 0.000 0.000 0.290 131 Y C 2.801 178.706 175.900 0.008 0.000 1.137 131 Y CA 0.854 58.960 58.100 0.010 0.000 1.163 131 Y CB -0.146 38.322 38.460 0.012 0.000 0.988 131 Y HN 0.110 nan 8.280 nan 0.000 0.518 132 I N -0.120 120.549 120.570 0.163 0.000 2.264 132 I HA -0.320 3.850 4.170 0.000 0.000 0.248 132 I C 1.493 177.643 176.117 0.054 0.000 1.111 132 I CA 1.478 62.833 61.300 0.091 0.000 1.382 132 I CB -0.366 37.673 38.000 0.064 0.000 1.060 132 I HN 0.203 nan 8.210 nan 0.000 0.418 133 D N 0.757 121.179 120.400 0.037 0.000 2.269 133 D HA -0.122 4.519 4.640 0.000 0.000 0.208 133 D C 1.660 177.962 176.300 0.003 0.000 0.963 133 D CA 0.930 54.938 54.000 0.014 0.000 0.864 133 D CB -0.123 40.678 40.800 0.003 0.000 0.936 133 D HN 0.488 nan 8.370 nan 0.000 0.505 134 E N -0.401 119.797 120.200 -0.002 0.000 2.479 134 E HA 0.237 4.587 4.350 0.000 0.000 0.193 134 E C 0.997 177.606 176.600 0.014 0.000 1.049 134 E CA 0.177 56.569 56.400 -0.014 0.000 0.870 134 E CB 0.508 30.173 29.700 -0.059 0.000 0.944 134 E HN 0.183 nan 8.360 nan 0.000 0.492 135 G N 2.537 111.356 108.800 0.032 0.000 2.137 135 G HA2 -0.308 3.652 3.960 0.000 0.000 0.237 135 G HA3 -0.308 3.652 3.960 0.000 0.000 0.237 135 G C 0.228 175.163 174.900 0.058 0.000 1.002 135 G CA 0.062 45.186 45.100 0.039 0.000 0.702 135 G HN 0.206 nan 8.290 nan 0.000 0.515 136 K N 0.202 120.659 120.400 0.095 0.000 3.129 136 K HA 0.607 4.927 4.320 0.000 0.000 0.224 136 K C 1.863 178.536 176.600 0.120 0.000 1.249 136 K CA 0.157 56.524 56.287 0.133 0.000 1.177 136 K CB 0.642 33.289 32.500 0.245 0.000 1.393 136 K HN 0.344 nan 8.250 nan 0.000 0.459 137 A N 1.299 124.162 122.820 0.072 0.000 1.908 137 A HA -0.215 4.105 4.320 0.000 0.000 0.218 137 A C 2.328 179.927 177.584 0.025 0.000 1.181 137 A CA 2.122 54.187 52.037 0.047 0.000 0.627 137 A CB -0.357 18.662 19.000 0.032 0.000 0.818 137 A HN 0.525 nan 8.150 nan 0.000 0.445 138 A N -0.479 122.354 122.820 0.023 0.000 1.865 138 A HA -0.122 4.198 4.320 0.000 0.000 0.217 138 A C 2.463 180.039 177.584 -0.014 0.000 1.191 138 A CA 2.237 54.277 52.037 0.006 0.000 0.623 138 A CB -1.101 17.904 19.000 0.009 0.000 0.826 138 A HN 0.475 nan 8.150 nan 0.000 0.444 139 S N -0.098 115.596 115.700 -0.009 0.000 2.370 139 S HA -0.121 4.349 4.470 0.000 0.000 0.226 139 S C 2.297 176.777 174.600 -0.200 0.000 1.033 139 S CA 1.367 59.514 58.200 -0.089 0.000 1.011 139 S CB -0.593 62.586 63.200 -0.035 0.000 0.852 139 S HN 0.835 nan 8.310 nan 0.000 0.457 140 A N 1.647 124.391 122.820 -0.127 0.000 1.865 140 A HA -0.198 4.122 4.320 0.000 0.000 0.217 140 A C 2.048 179.576 177.584 -0.095 0.000 1.191 140 A CA 2.007 53.968 52.037 -0.126 0.000 0.623 140 A CB -0.637 18.364 19.000 0.002 0.000 0.826 140 A HN 0.471 nan 8.150 nan 0.000 0.444 141 K N -0.581 119.789 120.400 -0.050 0.000 2.103 141 K HA -0.090 4.231 4.320 0.000 0.000 0.207 141 K C 1.899 178.480 176.600 -0.033 0.000 1.048 141 K CA 1.419 57.687 56.287 -0.033 0.000 0.930 141 K CB -0.277 32.214 32.500 -0.016 0.000 0.716 141 K HN 0.519 nan 8.250 nan 0.000 0.444 142 L N 0.352 121.552 121.223 -0.039 0.000 2.044 142 L HA -0.126 4.214 4.340 0.000 0.000 0.205 142 L C 2.357 179.211 176.870 -0.027 0.000 1.075 142 L CA 0.866 55.699 54.840 -0.012 0.000 0.747 142 L CB -0.349 41.708 42.059 -0.003 0.000 0.903 142 L HN 0.178 nan 8.230 nan 0.000 0.435 143 I N -0.115 120.400 120.570 -0.092 0.000 2.151 143 I HA -0.374 3.797 4.170 0.000 0.000 0.243 143 I C 2.887 178.964 176.117 -0.067 0.000 1.080 143 I CA 1.467 62.702 61.300 -0.108 0.000 1.339 143 I CB -0.370 37.480 38.000 -0.251 0.000 1.039 143 I HN 0.274 nan 8.210 nan 0.000 0.409 144 R N 0.556 121.012 120.500 -0.074 0.000 2.103 144 R HA -0.198 4.142 4.340 0.000 0.000 0.242 144 R C 2.418 178.691 176.300 -0.046 0.000 1.142 144 R CA 2.107 58.170 56.100 -0.061 0.000 0.960 144 R CB -0.226 30.041 30.300 -0.055 0.000 0.858 144 R HN 0.211 nan 8.270 nan 0.000 0.439 145 S N -0.368 115.317 115.700 -0.025 0.000 2.353 145 S HA -0.136 4.334 4.470 0.000 0.000 0.222 145 S C 1.835 176.432 174.600 -0.006 0.000 1.035 145 S CA 1.910 60.106 58.200 -0.008 0.000 1.025 145 S CB -0.317 62.894 63.200 0.019 0.000 0.902 145 S HN 0.512 nan 8.310 nan 0.000 0.440 146 T N 2.491 117.048 114.554 0.006 0.000 2.684 146 T HA -0.114 4.236 4.350 0.000 0.000 0.267 146 T C 1.747 176.443 174.700 -0.008 0.000 1.036 146 T CA 1.378 63.482 62.100 0.006 0.000 1.148 146 T CB -0.481 68.418 68.868 0.052 0.000 0.863 146 T HN 0.181 nan 8.240 nan 0.000 0.436 147 L N 0.955 122.180 121.223 0.004 0.000 1.989 147 L HA -0.053 4.287 4.340 0.000 0.000 0.211 147 L C 2.651 179.558 176.870 0.062 0.000 1.071 147 L CA 1.959 56.826 54.840 0.046 0.000 0.749 147 L CB -1.104 40.965 42.059 0.017 0.000 0.890 147 L HN 0.181 nan 8.230 nan 0.000 0.431 148 S N -0.808 114.873 115.700 -0.032 0.000 2.359 148 S HA -0.310 4.160 4.470 0.000 0.000 0.223 148 S C 1.883 176.509 174.600 0.044 0.000 1.039 148 S CA 1.904 60.080 58.200 -0.040 0.000 1.042 148 S CB -0.627 62.539 63.200 -0.056 0.000 0.915 148 S HN 0.728 nan 8.310 nan 0.000 0.439 149 D N 0.427 120.836 120.400 0.015 0.000 2.149 149 D HA -0.025 4.615 4.640 0.000 0.000 0.198 149 D C 1.982 178.271 176.300 -0.019 0.000 0.990 149 D CA 1.415 55.434 54.000 0.031 0.000 0.839 149 D CB -0.459 40.366 40.800 0.041 0.000 0.948 149 D HN 0.436 nan 8.370 nan 0.000 0.460 150 A N -0.757 121.918 122.820 -0.243 0.000 1.933 150 A HA -0.109 4.211 4.320 0.000 0.000 0.218 150 A C 2.017 179.631 177.584 0.049 0.000 1.175 150 A CA 0.984 52.679 52.037 -0.570 0.000 0.628 150 A CB -1.004 17.565 19.000 -0.719 0.000 0.814 150 A HN 0.318 nan 8.150 nan 0.000 0.444 151 F N -0.414 119.483 119.950 -0.088 0.000 2.206 151 F HA -0.017 4.510 4.527 0.000 0.000 0.298 151 F C 2.373 178.123 175.800 -0.083 0.000 1.090 151 F CA 1.448 59.393 58.000 -0.092 0.000 1.323 151 F CB -0.316 38.641 39.000 -0.073 0.000 1.028 151 F HN 0.188 nan 8.300 nan 0.000 0.492 152 R N 0.374 120.961 120.500 0.145 0.000 2.120 152 R HA -0.139 4.201 4.340 0.000 0.000 0.234 152 R C 2.012 178.362 176.300 0.084 0.000 1.123 152 R CA 1.410 57.560 56.100 0.084 0.000 0.975 152 R CB -0.094 30.252 30.300 0.077 0.000 0.866 152 R HN 0.175 nan 8.270 nan 0.000 0.446 153 E N 0.001 120.301 120.200 0.167 0.000 2.112 153 E HA -0.082 4.268 4.350 0.000 0.000 0.190 153 E C 1.900 178.629 176.600 0.213 0.000 0.979 153 E CA 1.010 57.600 56.400 0.317 0.000 0.814 153 E CB -0.105 29.940 29.700 0.574 0.000 0.762 153 E HN 0.430 nan 8.360 nan 0.000 0.460 154 A N 1.560 124.274 122.820 -0.176 0.000 1.902 154 A HA -0.151 4.169 4.320 0.000 0.000 0.217 154 A C 2.276 179.577 177.584 -0.472 0.000 1.181 154 A CA 1.042 52.430 52.037 -1.081 0.000 0.623 154 A CB -0.667 17.429 19.000 -1.506 0.000 0.818 154 A HN 0.152 nan 8.150 nan 0.000 0.443 155 I N -0.365 120.050 120.570 -0.258 0.000 2.286 155 I HA -0.256 3.914 4.170 0.000 0.000 0.248 155 I C 2.750 178.795 176.117 -0.120 0.000 1.115 155 I CA 1.024 62.226 61.300 -0.163 0.000 1.392 155 I CB -0.222 37.730 38.000 -0.080 0.000 1.065 155 I HN 0.366 nan 8.210 nan 0.000 0.418 156 A N -0.171 122.615 122.820 -0.055 0.000 2.168 156 A HA -0.083 4.237 4.320 0.000 0.000 0.215 156 A C 1.812 179.380 177.584 -0.026 0.000 1.152 156 A CA 0.974 53.004 52.037 -0.012 0.000 0.716 156 A CB -0.313 18.720 19.000 0.054 0.000 0.794 156 A HN 0.445 nan 8.150 nan 0.000 0.465 157 E N -1.297 118.855 120.200 -0.080 0.000 2.501 157 E HA 0.284 4.634 4.350 0.000 0.000 0.200 157 E C 0.766 177.106 176.600 -0.434 0.000 1.016 157 E CA 0.164 56.489 56.400 -0.125 0.000 0.921 157 E CB 0.199 29.969 29.700 0.116 0.000 1.034 157 E HN 0.637 nan 8.360 nan 0.000 0.468 158 G N 1.964 110.542 108.800 -0.370 0.000 2.176 158 G HA2 -0.281 3.679 3.960 0.000 0.000 0.252 158 G HA3 -0.281 3.679 3.960 0.000 0.000 0.252 158 G C 0.542 175.146 174.900 -0.493 0.000 1.024 158 G CA 0.529 45.403 45.100 -0.377 0.000 0.755 158 G HN 0.382 nan 8.290 nan 0.000 0.507 159 H N -0.714 118.204 119.070 -0.252 0.000 2.379 159 H HA 0.297 4.853 4.556 0.000 0.000 0.308 159 H C 2.129 177.309 175.328 -0.247 0.000 1.047 159 H CA 1.161 57.047 56.048 -0.271 0.000 1.371 159 H CB 0.333 29.835 29.762 -0.434 0.000 1.449 159 H HN 0.503 nan 8.280 nan 0.000 0.564 160 I N -0.714 119.740 120.570 -0.193 0.000 4.019 160 I HA 0.123 4.293 4.170 0.000 0.000 0.257 160 I C 1.474 177.515 176.117 -0.128 0.000 1.421 160 I CA 0.058 61.264 61.300 -0.158 0.000 0.967 160 I CB 1.061 38.937 38.000 -0.206 0.000 1.591 160 I HN 0.078 nan 8.210 nan 0.000 0.671 161 T N -1.176 113.318 114.554 -0.099 0.000 3.231 161 T HA 0.083 4.434 4.350 0.000 0.000 0.269 161 T C -0.239 174.407 174.700 -0.090 0.000 0.849 161 T CA 0.444 62.491 62.100 -0.088 0.000 0.837 161 T CB 0.007 68.833 68.868 -0.070 0.000 1.254 161 T HN 0.831 nan 8.240 nan 0.000 0.640 162 T N 0.384 114.867 114.554 -0.117 0.000 2.933 162 T HA 0.550 4.900 4.350 0.000 0.000 0.305 162 T C -1.112 173.486 174.700 -0.170 0.000 1.092 162 T CA -0.827 61.174 62.100 -0.166 0.000 1.008 162 T CB 1.668 70.387 68.868 -0.248 0.000 1.102 162 T HN -0.004 nan 8.240 nan 0.000 0.469 163 N N 1.162 119.792 118.700 -0.116 0.000 2.482 163 N HA 0.081 4.821 4.740 0.000 0.000 0.242 163 N C 0.713 176.114 175.510 -0.182 0.000 1.100 163 N CA -0.201 52.819 53.050 -0.051 0.000 0.946 163 N CB 0.165 38.631 38.487 -0.036 0.000 1.227 163 N HN 0.601 nan 8.380 nan 0.000 0.508 164 H N 2.032 121.042 119.070 -0.101 0.000 2.561 164 H HA -0.021 4.535 4.556 0.000 0.000 0.278 164 H C 1.361 176.513 175.328 -0.294 0.000 1.014 164 H CA 0.658 56.606 56.048 -0.167 0.000 1.211 164 H CB 0.700 30.412 29.762 -0.083 0.000 1.365 164 H HN 0.330 nan 8.280 nan 0.000 0.594 165 V N 0.066 119.778 119.914 -0.337 0.000 2.575 165 V HA -0.023 4.097 4.120 0.000 0.000 0.242 165 V C 2.708 178.709 176.094 -0.155 0.000 1.045 165 V CA 0.984 63.109 62.300 -0.291 0.000 1.065 165 V CB -0.660 30.924 31.823 -0.398 0.000 0.717 165 V HN 0.373 nan 8.190 nan 0.000 0.467 166 A N 0.757 123.498 122.820 -0.132 0.000 2.009 166 A HA -0.271 4.049 4.320 0.000 0.000 0.222 166 A C 2.303 179.852 177.584 -0.058 0.000 1.175 166 A CA 2.394 54.383 52.037 -0.079 0.000 0.651 166 A CB -0.705 18.256 19.000 -0.066 0.000 0.815 166 A HN 0.626 nan 8.150 nan 0.000 0.459 167 A N -1.493 121.295 122.820 -0.054 0.000 2.119 167 A HA 0.176 4.496 4.320 0.000 0.000 0.217 167 A C 1.481 179.047 177.584 -0.031 0.000 1.153 167 A CA 1.336 53.354 52.037 -0.032 0.000 0.692 167 A CB -0.694 18.298 19.000 -0.014 0.000 0.799 167 A HN 0.407 nan 8.150 nan 0.000 0.458 168 T N 0.552 115.079 114.554 -0.045 0.000 2.766 168 T HA 0.400 4.750 4.350 0.000 0.000 0.295 168 T C 0.366 175.047 174.700 -0.032 0.000 1.024 168 T CA -0.144 61.932 62.100 -0.040 0.000 1.018 168 T CB 0.373 69.208 68.868 -0.056 0.000 1.002 168 T HN 0.636 nan 8.240 nan 0.000 0.532 169 R N 0.349 120.835 120.500 -0.024 0.000 2.437 169 R HA 0.739 5.079 4.340 0.000 0.000 0.310 169 R C -0.661 175.629 176.300 -0.017 0.000 0.955 169 R CA -0.934 55.155 56.100 -0.018 0.000 0.851 169 R CB 1.071 31.364 30.300 -0.011 0.000 1.161 169 R HN 0.547 nan 8.270 nan 0.000 0.446 170 A N 3.073 125.883 122.820 -0.017 0.000 2.524 170 A HA 0.426 4.746 4.320 0.000 0.000 0.250 170 A C 0.634 178.213 177.584 -0.008 0.000 1.078 170 A CA -0.045 51.983 52.037 -0.015 0.000 0.761 170 A CB -0.113 18.878 19.000 -0.014 0.000 1.012 170 A HN 0.977 nan 8.150 nan 0.000 0.500 171 A N 2.546 125.363 122.820 -0.005 0.000 2.567 171 A HA 0.478 4.798 4.320 0.000 0.000 0.240 171 A C 0.859 178.444 177.584 0.002 0.000 1.053 171 A CA 0.734 52.773 52.037 0.003 0.000 0.755 171 A CB -0.475 18.532 19.000 0.010 0.000 0.978 171 A HN 1.642 nan 8.150 nan 0.000 0.507 172 K N 1.861 122.264 120.400 0.004 0.000 2.227 172 K HA 0.623 4.943 4.320 0.000 0.000 0.280 172 K C -0.015 176.589 176.600 0.006 0.000 1.041 172 K CA 0.061 56.350 56.287 0.003 0.000 0.905 172 K CB 0.636 33.137 32.500 0.002 0.000 1.068 172 K HN 1.912 nan 8.250 nan 0.000 0.470 173 S N -0.623 115.080 115.700 0.005 0.000 2.546 173 S HA 0.775 5.245 4.470 0.000 0.000 0.272 173 S C -0.177 174.425 174.600 0.004 0.000 1.140 173 S CA -0.345 57.859 58.200 0.007 0.000 0.920 173 S CB 1.210 64.416 63.200 0.010 0.000 1.083 173 S HN 1.108 nan 8.310 nan 0.000 0.476 174 K N 1.467 121.869 120.400 0.004 0.000 2.118 174 K HA 0.752 5.072 4.320 0.000 0.000 0.267 174 K C -0.018 176.584 176.600 0.003 0.000 0.991 174 K CA -0.657 55.631 56.287 0.002 0.000 0.916 174 K CB 0.616 33.117 32.500 0.001 0.000 1.041 174 K HN 0.983 nan 8.250 nan 0.000 0.455 175 V N 4.017 123.932 119.914 0.001 0.000 2.493 175 V HA 0.015 4.135 4.120 0.000 0.000 0.292 175 V C 1.508 177.604 176.094 0.004 0.000 1.016 175 V CA 0.115 62.416 62.300 0.001 0.000 1.097 175 V CB 0.353 32.176 31.823 0.000 0.000 0.947 175 V HN 0.928 nan 8.190 nan 0.000 0.479 176 R N 2.930 123.433 120.500 0.005 0.000 2.161 176 R HA 0.064 4.404 4.340 0.000 0.000 0.213 176 R C 1.264 177.567 176.300 0.004 0.000 1.055 176 R CA -0.019 56.086 56.100 0.009 0.000 0.996 176 R CB 0.120 30.427 30.300 0.013 0.000 0.901 176 R HN 0.580 nan 8.270 nan 0.000 0.456 177 R N 2.029 122.527 120.500 -0.002 0.000 2.484 177 R HA -0.008 4.332 4.340 0.000 0.000 0.293 177 R C -0.339 175.949 176.300 -0.020 0.000 1.023 177 R CA 0.294 56.385 56.100 -0.015 0.000 1.037 177 R CB 0.556 30.851 30.300 -0.008 0.000 0.951 177 R HN -0.089 nan 8.270 nan 0.000 0.418 178 S N 3.356 119.027 115.700 -0.049 0.000 2.584 178 S HA 0.242 4.713 4.470 0.000 0.000 0.273 178 S C 0.092 174.665 174.600 -0.045 0.000 1.311 178 S CA -0.811 57.367 58.200 -0.036 0.000 1.034 178 S CB 0.600 63.782 63.200 -0.030 0.000 0.939 178 S HN 0.508 nan 8.310 nan 0.000 0.513 179 R N 1.335 121.833 120.500 -0.003 0.000 2.738 179 R HA 0.369 4.709 4.340 0.000 0.000 0.275 179 R C -0.549 175.767 176.300 0.026 0.000 1.121 179 R CA -0.512 55.592 56.100 0.006 0.000 1.207 179 R CB -0.084 30.224 30.300 0.012 0.000 1.141 179 R HN 0.572 nan 8.270 nan 0.000 0.571 180 L N 0.166 121.413 121.223 0.040 0.000 2.356 180 L HA 0.294 4.634 4.340 0.000 0.000 0.277 180 L C -0.080 176.848 176.870 0.097 0.000 0.996 180 L CA -0.139 54.758 54.840 0.096 0.000 0.822 180 L CB 1.684 43.809 42.059 0.111 0.000 1.256 180 L HN 0.781 nan 8.230 nan 0.000 0.413 181 T N 1.665 116.297 114.554 0.130 0.000 2.899 181 T HA 0.573 4.923 4.350 0.000 0.000 0.284 181 T C 1.292 176.059 174.700 0.113 0.000 1.004 181 T CA -0.089 62.069 62.100 0.097 0.000 1.043 181 T CB 1.432 70.359 68.868 0.098 0.000 1.013 181 T HN 0.762 nan 8.240 nan 0.000 0.518 182 A N 1.479 124.336 122.820 0.061 0.000 1.917 182 A HA -0.133 4.187 4.320 0.000 0.000 0.219 182 A C 2.054 179.722 177.584 0.139 0.000 1.182 182 A CA 1.933 54.001 52.037 0.052 0.000 0.633 182 A CB -1.083 17.907 19.000 -0.018 0.000 0.819 182 A HN 0.928 nan 8.150 nan 0.000 0.448 183 D N -0.356 120.111 120.400 0.111 0.000 2.097 183 D HA -0.137 4.503 4.640 0.000 0.000 0.195 183 D C 1.988 178.373 176.300 0.142 0.000 0.989 183 D CA 1.547 55.614 54.000 0.111 0.000 0.827 183 D CB -0.458 40.389 40.800 0.079 0.000 0.966 183 D HN 0.669 nan 8.370 nan 0.000 0.456 184 E N -0.305 119.991 120.200 0.161 0.000 2.085 184 E HA -0.231 4.119 4.350 0.000 0.000 0.194 184 E C 2.084 178.809 176.600 0.209 0.000 0.994 184 E CA 0.813 57.324 56.400 0.185 0.000 0.801 184 E CB -0.334 29.521 29.700 0.259 0.000 0.743 184 E HN 0.404 nan 8.360 nan 0.000 0.453 185 Y N 1.624 121.997 120.300 0.121 0.000 2.165 185 Y HA -0.217 4.333 4.550 0.000 0.000 0.286 185 Y C 1.913 177.895 175.900 0.137 0.000 1.155 185 Y CA 1.398 59.580 58.100 0.137 0.000 1.164 185 Y CB -0.197 38.310 38.460 0.079 0.000 0.978 185 Y HN -0.054 nan 8.280 nan 0.000 0.513 186 L N 0.057 121.426 121.223 0.244 0.000 2.093 186 L HA -0.205 4.135 4.340 0.000 0.000 0.208 186 L C 2.442 179.355 176.870 0.072 0.000 1.085 186 L CA 1.551 56.471 54.840 0.134 0.000 0.755 186 L CB -0.506 41.639 42.059 0.143 0.000 0.904 186 L HN 0.188 nan 8.230 nan 0.000 0.435 187 K N 0.285 120.721 120.400 0.060 0.000 2.057 187 K HA -0.118 4.203 4.320 0.000 0.000 0.206 187 K C 2.056 178.651 176.600 -0.008 0.000 1.050 187 K CA 1.255 57.560 56.287 0.030 0.000 0.935 187 K CB -0.143 32.372 32.500 0.025 0.000 0.715 187 K HN 0.264 nan 8.250 nan 0.000 0.439 188 I N 0.065 120.614 120.570 -0.036 0.000 2.142 188 I HA -0.301 3.869 4.170 0.000 0.000 0.240 188 I C 2.430 178.469 176.117 -0.130 0.000 1.078 188 I CA 1.287 62.517 61.300 -0.116 0.000 1.343 188 I CB -0.497 37.398 38.000 -0.175 0.000 1.046 188 I HN 0.113 nan 8.210 nan 0.000 0.405 189 Y N 1.683 121.796 120.300 -0.311 0.000 2.181 189 Y HA -0.358 4.193 4.550 0.000 0.000 0.284 189 Y C 2.766 178.578 175.900 -0.147 0.000 1.179 189 Y CA 2.120 60.043 58.100 -0.296 0.000 1.179 189 Y CB -0.280 37.917 38.460 -0.440 0.000 0.973 189 Y HN 0.206 nan 8.280 nan 0.000 0.519 190 Q N -0.291 119.539 119.800 0.050 0.000 2.137 190 Q HA -0.110 4.230 4.340 0.000 0.000 0.198 190 Q C 2.319 178.268 176.000 -0.084 0.000 0.960 190 Q CA 1.077 56.887 55.803 0.011 0.000 0.847 190 Q CB -0.265 28.511 28.738 0.063 0.000 0.915 190 Q HN 0.571 nan 8.270 nan 0.000 0.448 191 A N 0.658 123.425 122.820 -0.088 0.000 2.070 191 A HA 0.017 4.338 4.320 0.000 0.000 0.220 191 A C 1.887 179.391 177.584 -0.133 0.000 1.159 191 A CA 1.240 53.218 52.037 -0.098 0.000 0.656 191 A CB -0.473 18.470 19.000 -0.095 0.000 0.800 191 A HN 0.427 nan 8.150 nan 0.000 0.453 192 A N -0.489 122.218 122.820 -0.188 0.000 2.281 192 A HA 0.181 4.502 4.320 0.000 0.000 0.231 192 A C 1.469 178.916 177.584 -0.229 0.000 1.317 192 A CA 0.634 52.545 52.037 -0.210 0.000 0.959 192 A CB -0.543 18.307 19.000 -0.250 0.000 0.900 192 A HN 0.662 nan 8.150 nan 0.000 0.497 193 E N 0.517 120.609 120.200 -0.180 0.000 2.028 193 E HA -0.141 4.209 4.350 0.000 0.000 0.191 193 E C 1.618 178.140 176.600 -0.131 0.000 0.988 193 E CA 1.444 57.752 56.400 -0.153 0.000 0.799 193 E CB 0.002 29.642 29.700 -0.101 0.000 0.755 193 E HN 0.688 nan 8.360 nan 0.000 0.447 194 S N 0.071 115.708 115.700 -0.105 0.000 2.754 194 S HA 0.142 4.612 4.470 0.000 0.000 0.223 194 S C 0.391 174.932 174.600 -0.099 0.000 0.951 194 S CA -0.446 57.702 58.200 -0.086 0.000 0.954 194 S CB 0.368 63.533 63.200 -0.059 0.000 0.780 194 S HN -0.059 nan 8.310 nan 0.000 0.509 195 S N 2.952 118.563 115.700 -0.148 0.000 2.687 195 S HA 0.536 5.006 4.470 0.000 0.000 0.283 195 S C -2.555 171.836 174.600 -0.347 0.000 1.170 195 S CA -1.201 56.882 58.200 -0.195 0.000 1.008 195 S CB 0.542 63.621 63.200 -0.201 0.000 1.026 195 S HN 0.185 nan 8.310 nan 0.000 0.541 196 P HA 0.053 nan 4.420 nan 0.000 0.264 196 P C 0.951 177.808 177.300 -0.740 0.000 1.183 196 P CA -0.240 62.419 63.100 -0.737 0.000 0.763 196 P CB 0.001 30.958 31.700 -1.237 0.000 0.807 197 C N 2.232 121.297 119.300 -0.392 0.000 2.396 197 C HA -0.169 4.292 4.460 0.000 0.000 0.279 197 C C 2.278 177.189 174.990 -0.133 0.000 1.229 197 C CA 0.514 59.409 59.018 -0.206 0.000 1.801 197 C CB -2.111 25.594 27.740 -0.058 0.000 2.050 197 C HN 0.717 nan 8.230 nan 0.000 0.491 198 W N 1.064 122.343 121.300 -0.035 0.000 2.425 198 W HA 0.045 4.705 4.660 0.000 0.000 0.277 198 W C 2.016 178.545 176.519 0.016 0.000 1.231 198 W CA 0.335 57.675 57.345 -0.009 0.000 1.248 198 W CB -1.282 28.159 29.460 -0.032 0.000 1.117 198 W HN 0.305 nan 8.180 nan 0.000 0.568 199 L N 2.374 123.491 121.223 -0.176 0.000 1.956 199 L HA -0.221 4.120 4.340 0.000 0.000 0.216 199 L C 2.971 179.929 176.870 0.148 0.000 1.073 199 L CA 2.279 57.133 54.840 0.024 0.000 0.762 199 L CB -1.067 40.832 42.059 -0.266 0.000 0.889 199 L HN -0.134 nan 8.230 nan 0.000 0.433 200 R N -0.852 119.632 120.500 -0.027 0.000 2.113 200 R HA -0.216 4.124 4.340 0.000 0.000 0.244 200 R C 2.279 178.717 176.300 0.231 0.000 1.142 200 R CA 2.056 58.149 56.100 -0.012 0.000 0.953 200 R CB -0.701 29.442 30.300 -0.262 0.000 0.860 200 R HN 0.429 nan 8.270 nan 0.000 0.438 201 L N 0.565 121.913 121.223 0.209 0.000 1.994 201 L HA -0.109 4.231 4.340 0.000 0.000 0.208 201 L C 1.688 178.722 176.870 0.273 0.000 1.071 201 L CA 0.765 55.751 54.840 0.243 0.000 0.745 201 L CB -0.814 41.377 42.059 0.220 0.000 0.892 201 L HN 0.220 nan 8.230 nan 0.000 0.431 205 L N 2.263 123.577 121.223 0.152 0.000 2.079 205 L HA -0.080 4.260 4.340 0.000 0.000 0.210 205 L C 2.216 179.134 176.870 0.080 0.000 1.081 205 L CA 2.508 57.411 54.840 0.105 0.000 0.752 205 L CB -0.453 41.666 42.059 0.100 0.000 0.896 205 L HN 0.287 nan 8.230 nan 0.000 0.433 206 A N -1.341 121.537 122.820 0.096 0.000 1.855 206 A HA -0.141 4.180 4.320 0.000 0.000 0.215 206 A C 2.205 179.765 177.584 -0.040 0.000 1.191 206 A CA 2.055 54.111 52.037 0.032 0.000 0.613 206 A CB -1.083 17.901 19.000 -0.026 0.000 0.829 206 A HN 0.272 nan 8.150 nan 0.000 0.442 207 V N -0.733 119.136 119.914 -0.075 0.000 2.407 207 V HA -0.177 3.943 4.120 0.000 0.000 0.248 207 V C 2.390 178.433 176.094 -0.085 0.000 1.055 207 V CA 1.777 63.989 62.300 -0.147 0.000 1.049 207 V CB -0.752 30.900 31.823 -0.286 0.000 0.662 207 V HN 0.353 nan 8.190 nan 0.000 0.455 208 V N 0.908 120.812 119.914 -0.015 0.000 2.970 208 V HA -0.126 3.994 4.120 0.000 0.000 0.260 208 V C 2.341 178.568 176.094 0.221 0.000 1.100 208 V CA 2.292 64.650 62.300 0.097 0.000 1.122 208 V CB -0.025 31.845 31.823 0.079 0.000 0.721 208 V HN 0.860 nan 8.190 nan 0.000 0.483 209 T N -4.773 109.849 114.554 0.113 0.000 2.969 209 T HA 0.283 4.634 4.350 0.000 0.000 0.250 209 T C 1.614 176.323 174.700 0.015 0.000 1.021 209 T CA 0.975 63.109 62.100 0.056 0.000 1.003 209 T CB 0.664 69.537 68.868 0.007 0.000 1.040 209 T HN 1.093 nan 8.240 nan 0.000 0.492 210 G N 1.789 110.600 108.800 0.018 0.000 2.155 210 G HA2 -0.224 3.736 3.960 0.000 0.000 0.257 210 G HA3 -0.224 3.736 3.960 0.000 0.000 0.257 210 G C -0.081 174.767 174.900 -0.087 0.000 0.983 210 G CA 0.196 45.272 45.100 -0.040 0.000 0.676 210 G HN 0.672 nan 8.290 nan 0.000 0.528 211 Q N -0.027 119.738 119.800 -0.058 0.000 2.260 211 Q HA 0.494 4.834 4.340 0.000 0.000 0.242 211 Q C 1.021 177.006 176.000 -0.025 0.000 0.932 211 Q CA -0.406 55.365 55.803 -0.053 0.000 0.891 211 Q CB 0.705 29.422 28.738 -0.035 0.000 1.222 211 Q HN 0.554 nan 8.270 nan 0.000 0.453 212 R N 0.098 120.593 120.500 -0.009 0.000 2.694 212 R HA 0.034 4.374 4.340 0.000 0.000 0.268 212 R C 1.391 177.748 176.300 0.095 0.000 1.061 212 R CA -0.223 55.911 56.100 0.056 0.000 1.133 212 R CB 0.391 30.753 30.300 0.102 0.000 1.020 212 R HN 0.431 nan 8.270 nan 0.000 0.475 213 V N 2.910 122.923 119.914 0.166 0.000 2.407 213 V HA -0.166 3.954 4.120 0.000 0.000 0.248 213 V C 1.914 177.991 176.094 -0.028 0.000 1.055 213 V CA 2.605 64.944 62.300 0.066 0.000 1.049 213 V CB -0.645 31.114 31.823 -0.107 0.000 0.662 213 V HN 1.047 nan 8.190 nan 0.000 0.455 214 G N -0.779 108.019 108.800 -0.004 0.000 2.440 214 G HA2 -0.257 3.704 3.960 0.000 0.000 0.218 214 G HA3 -0.257 3.704 3.960 0.000 0.000 0.218 214 G C 1.317 176.195 174.900 -0.037 0.000 1.154 214 G CA 1.018 46.099 45.100 -0.032 0.000 0.767 214 G HN 0.569 nan 8.290 nan 0.000 0.552 215 D N -0.004 120.385 120.400 -0.018 0.000 2.149 215 D HA -0.034 4.606 4.640 0.000 0.000 0.201 215 D C 2.451 178.727 176.300 -0.040 0.000 0.972 215 D CA 0.221 54.205 54.000 -0.028 0.000 0.835 215 D CB -0.158 40.630 40.800 -0.020 0.000 0.966 215 D HN 0.151 nan 8.370 nan 0.000 0.476 216 L N 1.077 122.285 121.223 -0.025 0.000 1.990 216 L HA -0.183 4.157 4.340 0.000 0.000 0.213 216 L C 2.138 178.963 176.870 -0.074 0.000 1.072 216 L CA 1.544 56.367 54.840 -0.027 0.000 0.755 216 L CB -0.641 41.437 42.059 0.033 0.000 0.889 216 L HN 0.081 nan 8.230 nan 0.000 0.432 217 C N -0.599 118.643 119.300 -0.097 0.000 2.511 217 C HA 0.041 4.501 4.460 0.000 0.000 0.277 217 C C 1.240 176.155 174.990 -0.125 0.000 1.451 217 C CA -0.308 58.629 59.018 -0.136 0.000 1.735 217 C CB -1.748 25.890 27.740 -0.170 0.000 1.704 217 C HN 0.442 nan 8.230 nan 0.000 0.571 221 W N 1.145 122.461 121.300 0.027 0.000 2.387 221 W HA -0.173 4.487 4.660 0.000 0.000 0.272 221 W C 2.047 178.591 176.519 0.041 0.000 1.224 221 W CA 1.559 58.925 57.345 0.036 0.000 1.210 221 W CB 0.008 29.485 29.460 0.029 0.000 1.125 221 W HN 0.676 nan 8.180 nan 0.000 0.572 222 S N -1.098 114.726 115.700 0.207 0.000 2.607 222 S HA -0.096 4.374 4.470 0.000 0.000 0.224 222 S C 0.977 175.640 174.600 0.105 0.000 0.969 222 S CA 0.973 59.255 58.200 0.138 0.000 0.927 222 S CB -0.251 63.002 63.200 0.088 0.000 0.772 222 S HN 0.155 nan 8.310 nan 0.000 0.533 223 D N 1.224 121.687 120.400 0.106 0.000 2.339 223 D HA 0.277 4.917 4.640 0.000 0.000 0.217 223 D C 0.146 176.595 176.300 0.249 0.000 1.050 223 D CA 0.150 54.228 54.000 0.130 0.000 0.856 223 D CB 0.165 41.022 40.800 0.095 0.000 0.922 223 D HN 0.488 nan 8.370 nan 0.000 0.518 224 I N 1.459 122.167 120.570 0.229 0.000 2.312 224 I HA 0.198 4.368 4.170 0.000 0.000 0.290 224 I C -0.521 175.756 176.117 0.266 0.000 1.008 224 I CA -0.529 60.935 61.300 0.272 0.000 1.226 224 I CB 1.780 39.928 38.000 0.246 0.000 1.371 224 I HN -0.396 nan 8.210 nan 0.000 0.468 225 V N 5.009 125.136 119.914 0.355 0.000 2.524 225 V HA 0.236 4.356 4.120 0.000 0.000 0.297 225 V C -0.561 175.721 176.094 0.313 0.000 1.035 225 V CA -0.517 61.948 62.300 0.274 0.000 0.867 225 V CB 1.443 33.374 31.823 0.180 0.000 1.004 225 V HN 0.815 nan 8.190 nan 0.000 0.426 226 D N 4.237 124.769 120.400 0.219 0.000 2.716 226 D HA -0.125 4.515 4.640 0.000 0.000 0.239 226 D C 1.258 177.736 176.300 0.297 0.000 1.125 226 D CA 2.126 56.255 54.000 0.215 0.000 0.681 226 D CB -1.042 39.870 40.800 0.186 0.000 1.070 226 D HN 1.467 nan 8.370 nan 0.000 0.432 227 G N -1.519 107.413 108.800 0.219 0.000 2.184 227 G HA2 -0.360 3.600 3.960 0.000 0.000 0.264 227 G HA3 -0.360 3.600 3.960 0.000 0.000 0.264 227 G C -0.021 174.865 174.900 -0.024 0.000 0.975 227 G CA 0.393 45.563 45.100 0.116 0.000 0.642 227 G HN 0.467 nan 8.290 nan 0.000 0.536 228 Y N -0.900 119.418 120.300 0.029 0.000 2.341 228 Y HA 0.649 5.199 4.550 0.000 0.000 0.338 228 Y C 0.204 176.024 175.900 -0.133 0.000 0.965 228 Y CA -1.277 56.754 58.100 -0.115 0.000 1.108 228 Y CB 1.781 40.083 38.460 -0.264 0.000 1.180 228 Y HN 0.203 nan 8.280 nan 0.000 0.458 229 L N 4.891 126.068 121.223 -0.076 0.000 2.281 229 L HA 0.417 4.757 4.340 0.000 0.000 0.285 229 L C -1.563 175.235 176.870 -0.120 0.000 1.074 229 L CA -0.565 54.264 54.840 -0.020 0.000 0.817 229 L CB -0.226 41.813 42.059 -0.034 0.000 1.168 229 L HN 0.437 nan 8.230 nan 0.000 0.434 230 Y N 4.556 124.886 120.300 0.049 0.000 2.350 230 Y HA 0.531 5.082 4.550 0.000 0.000 0.340 230 Y C -0.015 175.885 175.900 -0.000 0.000 1.006 230 Y CA -0.369 57.750 58.100 0.032 0.000 1.166 230 Y CB 1.341 39.820 38.460 0.032 0.000 1.168 230 Y HN 0.327 nan 8.280 nan 0.000 0.502 231 V N 3.614 123.580 119.914 0.088 0.000 2.487 231 V HA 0.334 4.454 4.120 0.000 0.000 0.298 231 V C -0.545 175.569 176.094 0.032 0.000 1.028 231 V CA -1.177 61.144 62.300 0.035 0.000 0.860 231 V CB 1.839 33.651 31.823 -0.018 0.000 0.991 231 V HN 0.714 nan 8.190 nan 0.000 0.427 232 E N 3.624 123.837 120.200 0.022 0.000 2.207 232 E HA 0.336 4.686 4.350 0.000 0.000 0.250 232 E C -0.544 176.052 176.600 -0.006 0.000 0.890 232 E CA -0.562 55.845 56.400 0.012 0.000 0.749 232 E CB 0.972 30.682 29.700 0.016 0.000 1.193 232 E HN 0.720 nan 8.360 nan 0.000 0.423 233 Q N 2.330 122.121 119.800 -0.015 0.000 2.255 233 Q HA -0.025 4.315 4.340 0.000 0.000 0.280 233 Q C 0.992 176.984 176.000 -0.014 0.000 1.068 233 Q CA 0.114 55.906 55.803 -0.019 0.000 0.911 233 Q CB 1.347 30.069 28.738 -0.028 0.000 1.157 233 Q HN 0.558 nan 8.270 nan 0.000 0.380 234 S N 3.387 119.079 115.700 -0.014 0.000 2.359 234 S HA -0.222 4.248 4.470 0.000 0.000 0.224 234 S C 1.683 176.275 174.600 -0.014 0.000 1.035 234 S CA 1.582 59.772 58.200 -0.016 0.000 1.018 234 S CB 0.096 63.284 63.200 -0.020 0.000 0.876 234 S HN 0.664 nan 8.310 nan 0.000 0.448 235 K N -0.341 120.054 120.400 -0.008 0.000 2.097 235 K HA -0.078 4.242 4.320 0.000 0.000 0.205 235 K C 1.891 178.490 176.600 -0.002 0.000 1.050 235 K CA 1.757 58.041 56.287 -0.005 0.000 0.938 235 K CB -0.215 32.290 32.500 0.008 0.000 0.718 235 K HN 0.675 nan 8.250 nan 0.000 0.442 236 T N -5.231 109.323 114.554 -0.001 0.000 2.969 236 T HA 0.255 4.605 4.350 0.000 0.000 0.250 236 T C 1.309 176.006 174.700 -0.004 0.000 1.021 236 T CA 0.525 62.625 62.100 0.001 0.000 1.003 236 T CB 0.849 69.720 68.868 0.004 0.000 1.040 236 T HN 0.308 nan 8.240 nan 0.000 0.492 237 G N 1.253 110.049 108.800 -0.008 0.000 2.199 237 G HA2 -0.253 3.707 3.960 0.000 0.000 0.254 237 G HA3 -0.253 3.707 3.960 0.000 0.000 0.254 237 G C 0.165 175.060 174.900 -0.008 0.000 0.982 237 G CA -0.061 45.035 45.100 -0.007 0.000 0.632 237 G HN 0.733 nan 8.290 nan 0.000 0.529 238 V N 1.352 121.257 119.914 -0.015 0.000 2.694 238 V HA 0.271 4.391 4.120 0.000 0.000 0.306 238 V C 0.765 176.849 176.094 -0.017 0.000 1.054 238 V CA 0.851 63.137 62.300 -0.024 0.000 1.161 238 V CB 1.078 32.874 31.823 -0.045 0.000 0.916 238 V HN 0.380 nan 8.190 nan 0.000 0.490 239 K N 6.129 126.524 120.400 -0.007 0.000 2.323 239 K HA 0.736 5.056 4.320 0.000 0.000 0.259 239 K C -0.727 175.879 176.600 0.010 0.000 0.947 239 K CA -0.464 55.832 56.287 0.015 0.000 0.819 239 K CB 1.920 34.442 32.500 0.037 0.000 1.109 239 K HN 0.706 nan 8.250 nan 0.000 0.429 240 I N -1.542 119.030 120.570 0.004 0.000 2.802 240 I HA 0.715 4.885 4.170 0.000 0.000 0.298 240 I C -1.236 174.835 176.117 -0.076 0.000 1.176 240 I CA -1.210 60.072 61.300 -0.031 0.000 1.025 240 I CB 2.374 40.332 38.000 -0.070 0.000 1.243 240 I HN 0.520 nan 8.210 nan 0.000 0.424 241 A N 6.483 129.221 122.820 -0.137 0.000 2.267 241 A HA 0.764 5.084 4.320 0.000 0.000 0.315 241 A C -0.544 176.985 177.584 -0.092 0.000 1.297 241 A CA -0.535 51.300 52.037 -0.336 0.000 0.865 241 A CB 0.363 19.054 19.000 -0.515 0.000 1.165 241 A HN 0.674 nan 8.150 nan 0.000 0.513 242 I N 4.803 125.289 120.570 -0.139 0.000 2.342 242 I HA 0.288 4.458 4.170 0.000 0.000 0.291 242 I C -1.988 173.971 176.117 -0.263 0.000 1.010 242 I CA -2.132 59.088 61.300 -0.133 0.000 1.308 242 I CB 1.865 39.788 38.000 -0.129 0.000 1.400 242 I HN 0.451 nan 8.210 nan 0.000 0.488 243 P HA 0.039 nan 4.420 nan 0.000 0.276 243 P C 0.739 177.810 177.300 -0.381 0.000 1.243 243 P CA -0.210 62.385 63.100 -0.840 0.000 0.768 243 P CB 0.862 32.169 31.700 -0.655 0.000 0.856 244 T N -0.251 114.105 114.554 -0.329 0.000 3.139 244 T HA -0.043 4.307 4.350 0.000 0.000 0.267 244 T C 1.324 175.985 174.700 -0.065 0.000 1.164 244 T CA 0.786 62.813 62.100 -0.122 0.000 1.075 244 T CB -0.610 68.227 68.868 -0.052 0.000 0.904 244 T HN 0.389 nan 8.240 nan 0.000 0.540 245 A N 0.703 123.465 122.820 -0.097 0.000 2.337 245 A HA 0.530 4.850 4.320 0.000 0.000 0.227 245 A C 0.841 178.473 177.584 0.080 0.000 1.259 245 A CA -0.491 51.537 52.037 -0.014 0.000 0.870 245 A CB -0.353 18.626 19.000 -0.036 0.000 0.927 245 A HN 0.588 nan 8.150 nan 0.000 0.497 246 L N 0.520 121.789 121.223 0.078 0.000 2.464 246 L HA 0.393 4.733 4.340 0.000 0.000 0.264 246 L C 0.300 177.301 176.870 0.219 0.000 1.199 246 L CA -0.298 54.627 54.840 0.141 0.000 0.818 246 L CB 0.465 42.605 42.059 0.135 0.000 1.102 246 L HN 0.739 nan 8.230 nan 0.000 0.473 247 H N -0.455 118.689 119.070 0.123 0.000 3.029 247 H HA 0.479 5.035 4.556 0.000 0.000 0.358 247 H C -1.265 174.086 175.328 0.038 0.000 1.129 247 H CA -0.973 55.111 56.048 0.060 0.000 1.230 247 H CB 1.147 30.918 29.762 0.015 0.000 1.827 247 H HN 0.251 nan 8.280 nan 0.000 0.530 248 I N 3.487 124.017 120.570 -0.066 0.000 2.442 248 I HA 0.073 4.243 4.170 0.000 0.000 0.279 248 I C 0.155 176.211 176.117 -0.101 0.000 1.081 248 I CA -0.325 60.837 61.300 -0.229 0.000 1.197 248 I CB 0.773 38.571 38.000 -0.336 0.000 1.394 248 I HN 0.852 nan 8.210 nan 0.000 0.488 249 D N 4.500 124.888 120.400 -0.021 0.000 2.158 249 D HA -0.184 4.456 4.640 0.000 0.000 0.197 249 D C 2.039 178.315 176.300 -0.040 0.000 0.995 249 D CA 1.366 55.382 54.000 0.027 0.000 0.846 249 D CB 0.382 41.224 40.800 0.070 0.000 0.941 249 D HN 0.587 nan 8.370 nan 0.000 0.456 250 A N 0.123 122.889 122.820 -0.090 0.000 2.019 250 A HA -0.072 4.248 4.320 0.000 0.000 0.219 250 A C 2.146 179.669 177.584 -0.101 0.000 1.164 250 A CA 0.897 52.878 52.037 -0.092 0.000 0.644 250 A CB -0.310 18.619 19.000 -0.118 0.000 0.805 250 A HN 0.254 nan 8.150 nan 0.000 0.449 251 L N -2.015 119.125 121.223 -0.138 0.000 2.858 251 L HA 0.304 4.644 4.340 0.000 0.000 0.251 251 L C 1.292 178.101 176.870 -0.102 0.000 1.149 251 L CA 0.324 55.079 54.840 -0.141 0.000 0.955 251 L CB 0.306 42.196 42.059 -0.282 0.000 1.289 251 L HN 0.472 nan 8.230 nan 0.000 0.542 252 G N 1.832 110.589 108.800 -0.071 0.000 2.272 252 G HA2 -0.277 3.683 3.960 0.000 0.000 0.280 252 G HA3 -0.277 3.683 3.960 0.000 0.000 0.280 252 G C -0.064 174.814 174.900 -0.037 0.000 1.067 252 G CA 0.052 45.129 45.100 -0.039 0.000 0.902 252 G HN 0.305 nan 8.290 nan 0.000 0.500 253 I N 0.875 121.418 120.570 -0.044 0.000 2.362 253 I HA 0.512 4.682 4.170 0.000 0.000 0.289 253 I C 0.616 176.751 176.117 0.031 0.000 0.994 253 I CA -0.435 60.852 61.300 -0.021 0.000 1.158 253 I CB 1.765 39.726 38.000 -0.066 0.000 1.315 253 I HN 0.258 nan 8.210 nan 0.000 0.451 257 E N 0.356 120.602 120.200 0.077 0.000 2.085 257 E HA -0.138 4.212 4.350 0.000 0.000 0.194 257 E C 0.786 177.447 176.600 0.103 0.000 0.994 257 E CA 2.015 58.462 56.400 0.078 0.000 0.801 257 E CB 0.075 29.815 29.700 0.066 0.000 0.743 257 E HN 0.429 nan 8.360 nan 0.000 0.453 258 T N 1.313 115.933 114.554 0.111 0.000 2.746 258 T HA -0.119 4.231 4.350 0.000 0.000 0.267 258 T C 1.876 176.676 174.700 0.167 0.000 1.039 258 T CA 0.940 63.121 62.100 0.135 0.000 1.142 258 T CB -0.149 68.795 68.868 0.127 0.000 0.866 258 T HN 0.155 nan 8.240 nan 0.000 0.444 259 L N 0.821 122.149 121.223 0.175 0.000 2.131 259 L HA -0.108 4.232 4.340 0.000 0.000 0.210 259 L C 2.374 179.440 176.870 0.327 0.000 1.092 259 L CA 1.037 56.041 54.840 0.274 0.000 0.759 259 L CB -0.548 41.675 42.059 0.272 0.000 0.903 259 L HN 0.159 nan 8.230 nan 0.000 0.435 260 D N 0.233 120.748 120.400 0.192 0.000 2.144 260 D HA -0.137 4.503 4.640 0.000 0.000 0.200 260 D C 2.178 178.551 176.300 0.122 0.000 0.978 260 D CA 1.053 55.128 54.000 0.124 0.000 0.833 260 D CB 0.035 40.881 40.800 0.077 0.000 0.961 260 D HN 0.256 nan 8.370 nan 0.000 0.470 261 K N -0.122 120.362 120.400 0.141 0.000 2.148 261 K HA -0.030 4.290 4.320 0.000 0.000 0.204 261 K C 2.172 178.875 176.600 0.172 0.000 1.050 261 K CA 0.542 56.909 56.287 0.132 0.000 0.942 261 K CB -0.054 32.524 32.500 0.131 0.000 0.724 261 K HN 0.162 nan 8.250 nan 0.000 0.446 262 C N 0.896 120.346 119.300 0.249 0.000 2.450 262 C HA -0.026 4.434 4.460 0.000 0.000 0.279 262 C C 2.535 177.781 174.990 0.427 0.000 1.335 262 C CA 0.530 59.749 59.018 0.335 0.000 1.749 262 C CB -0.357 27.602 27.740 0.364 0.000 1.963 262 C HN 0.397 nan 8.230 nan 0.000 0.501 263 K N 1.486 122.073 120.400 0.312 0.000 2.057 263 K HA -0.094 4.226 4.320 0.000 0.000 0.206 263 K C 1.779 178.352 176.600 -0.045 0.000 1.050 263 K CA 1.643 57.886 56.287 -0.074 0.000 0.935 263 K CB -0.168 32.104 32.500 -0.381 0.000 0.715 263 K HN 0.605 nan 8.250 nan 0.000 0.439 264 E N -0.204 120.003 120.200 0.012 0.000 2.022 264 E HA -0.001 4.349 4.350 0.000 0.000 0.190 264 E C 2.095 178.723 176.600 0.047 0.000 0.973 264 E CA 1.127 57.533 56.400 0.009 0.000 0.816 264 E CB -0.223 29.485 29.700 0.013 0.000 0.781 264 E HN 0.148 nan 8.360 nan 0.000 0.456 265 I N 1.187 121.802 120.570 0.074 0.000 2.423 265 I HA -0.262 3.908 4.170 0.000 0.000 0.254 265 I C 2.086 178.267 176.117 0.108 0.000 1.151 265 I CA 1.189 62.539 61.300 0.084 0.000 1.421 265 I CB -0.123 37.932 38.000 0.091 0.000 1.079 265 I HN 0.131 nan 8.210 nan 0.000 0.431 266 L N -0.467 120.843 121.223 0.145 0.000 2.547 266 L HA 0.319 4.659 4.340 0.000 0.000 0.218 266 L C 1.185 178.150 176.870 0.158 0.000 1.048 266 L CA 0.196 55.136 54.840 0.168 0.000 0.859 266 L CB -0.601 41.586 42.059 0.214 0.000 1.128 266 L HN 0.264 nan 8.230 nan 0.000 0.483 267 G N 1.153 110.054 108.800 0.169 0.000 2.381 267 G HA2 0.025 3.985 3.960 0.000 0.000 0.206 267 G HA3 0.025 3.985 3.960 0.000 0.000 0.206 267 G C 0.139 175.137 174.900 0.163 0.000 0.274 267 G CA 0.400 45.575 45.100 0.124 0.000 1.035 267 G HN 0.566 nan 8.290 nan 0.000 0.449 268 G N 0.896 109.870 108.800 0.289 0.000 2.649 268 G HA2 0.649 4.609 3.960 0.000 0.000 0.290 268 G HA3 0.649 4.609 3.960 0.000 0.000 0.290 268 G C 0.303 175.407 174.900 0.340 0.000 1.426 268 G CA 0.093 45.327 45.100 0.223 0.000 0.794 268 G HN 0.330 nan 8.290 nan 0.000 0.483 269 E N -0.671 119.652 120.200 0.206 0.000 2.152 269 E HA -0.002 4.348 4.350 0.000 0.000 0.192 269 E C 1.155 177.829 176.600 0.123 0.000 0.983 269 E CA 1.238 57.772 56.400 0.222 0.000 0.818 269 E CB 0.002 29.765 29.700 0.106 0.000 0.758 269 E HN 0.552 nan 8.360 nan 0.000 0.467 270 T N -1.191 113.370 114.554 0.011 0.000 2.889 270 T HA 0.281 4.631 4.350 0.000 0.000 0.291 270 T C 1.219 175.741 174.700 -0.296 0.000 0.995 270 T CA -0.528 61.483 62.100 -0.149 0.000 1.092 270 T CB 1.424 70.220 68.868 -0.120 0.000 0.954 270 T HN -0.072 nan 8.240 nan 0.000 0.506 271 I N 0.773 120.967 120.570 -0.626 0.000 2.286 271 I HA -0.063 4.107 4.170 0.000 0.000 0.248 271 I C 0.642 176.592 176.117 -0.279 0.000 1.115 271 I CA 1.073 61.831 61.300 -0.903 0.000 1.392 271 I CB -0.084 37.325 38.000 -0.986 0.000 1.065 271 I HN 0.538 nan 8.210 nan 0.000 0.418 272 I N 1.172 121.628 120.570 -0.189 0.000 2.359 272 I HA 0.466 4.636 4.170 0.000 0.000 0.294 272 I C 0.212 176.266 176.117 -0.105 0.000 0.987 272 I CA -0.136 61.113 61.300 -0.085 0.000 1.225 272 I CB 0.906 38.844 38.000 -0.103 0.000 1.366 272 I HN -0.045 nan 8.210 nan 0.000 0.466 273 A N 4.657 127.439 122.820 -0.063 0.000 2.594 273 A HA 0.745 5.066 4.320 0.000 0.000 0.291 273 A C -0.159 177.331 177.584 -0.156 0.000 1.105 273 A CA -0.477 51.501 52.037 -0.099 0.000 0.694 273 A CB 1.505 20.517 19.000 0.019 0.000 1.291 273 A HN 0.694 nan 8.150 nan 0.000 0.410 274 S N -0.534 115.059 115.700 -0.178 0.000 2.634 274 S HA 0.358 4.828 4.470 0.000 0.000 0.261 274 S C 1.264 175.914 174.600 0.083 0.000 1.271 274 S CA 0.534 58.658 58.200 -0.126 0.000 0.985 274 S CB 0.495 63.623 63.200 -0.120 0.000 0.968 274 S HN 1.760 nan 8.310 nan 0.000 0.568 275 T N -1.558 113.098 114.554 0.171 0.000 3.025 275 T HA -0.026 4.324 4.350 0.000 0.000 0.270 275 T C 1.125 175.872 174.700 0.078 0.000 1.126 275 T CA 0.690 62.874 62.100 0.139 0.000 1.105 275 T CB -0.503 68.441 68.868 0.126 0.000 0.884 275 T HN 0.691 nan 8.240 nan 0.000 0.522 276 R N 0.555 121.088 120.500 0.054 0.000 2.466 276 R HA 0.398 4.738 4.340 0.000 0.000 0.279 276 R C 0.332 176.649 176.300 0.029 0.000 0.976 276 R CA -0.401 55.720 56.100 0.035 0.000 1.081 276 R CB 0.132 30.447 30.300 0.024 0.000 1.215 276 R HN 0.287 nan 8.270 nan 0.000 0.546 277 R N 0.676 121.198 120.500 0.038 0.000 3.770 277 R HA -0.135 4.206 4.340 0.000 0.000 0.305 277 R C -0.695 175.616 176.300 0.019 0.000 1.184 277 R CA 0.893 57.017 56.100 0.041 0.000 0.823 277 R CB -1.142 29.187 30.300 0.047 0.000 1.285 277 R HN 0.211 nan 8.270 nan 0.000 0.499 278 E N 0.159 120.350 120.200 -0.015 0.000 2.221 278 E HA 0.400 4.750 4.350 0.000 0.000 0.268 278 E C -2.340 174.206 176.600 -0.089 0.000 0.933 278 E CA -2.661 53.716 56.400 -0.038 0.000 0.809 278 E CB 0.999 30.677 29.700 -0.038 0.000 1.190 278 E HN -0.138 nan 8.360 nan 0.000 0.406 279 P HA 0.119 nan 4.420 nan 0.000 0.269 279 P C -0.382 176.803 177.300 -0.191 0.000 1.215 279 P CA 0.124 63.142 63.100 -0.136 0.000 0.780 279 P CB 0.524 32.164 31.700 -0.101 0.000 0.898 280 L N 0.745 121.805 121.223 -0.272 0.000 2.332 280 L HA 0.494 4.834 4.340 0.000 0.000 0.269 280 L C 0.674 177.399 176.870 -0.243 0.000 1.016 280 L CA -0.803 53.837 54.840 -0.333 0.000 0.809 280 L CB 1.441 43.137 42.059 -0.606 0.000 1.280 280 L HN 0.359 nan 8.230 nan 0.000 0.447 281 S N -1.183 114.394 115.700 -0.205 0.000 2.562 281 S HA 0.121 4.591 4.470 0.000 0.000 0.275 281 S C 0.972 175.470 174.600 -0.170 0.000 1.281 281 S CA -0.151 57.962 58.200 -0.145 0.000 1.045 281 S CB 1.514 64.659 63.200 -0.091 0.000 0.962 281 S HN 0.712 nan 8.310 nan 0.000 0.503 282 S N 2.644 118.253 115.700 -0.151 0.000 2.442 282 S HA -0.018 4.452 4.470 0.000 0.000 0.236 282 S C 1.818 176.329 174.600 -0.149 0.000 1.007 282 S CA 0.785 58.878 58.200 -0.178 0.000 0.965 282 S CB -1.186 61.931 63.200 -0.139 0.000 0.773 282 S HN 1.029 nan 8.310 nan 0.000 0.504 283 G N 1.172 109.920 108.800 -0.087 0.000 2.421 283 G HA2 -0.071 3.889 3.960 0.000 0.000 0.217 283 G HA3 -0.071 3.889 3.960 0.000 0.000 0.217 283 G C 1.416 176.320 174.900 0.006 0.000 1.143 283 G CA 1.181 46.258 45.100 -0.039 0.000 0.784 283 G HN 0.546 nan 8.290 nan 0.000 0.541 284 T N 0.870 115.429 114.554 0.008 0.000 2.737 284 T HA -0.087 4.263 4.350 0.000 0.000 0.265 284 T C 2.582 177.438 174.700 0.259 0.000 1.038 284 T CA 1.151 63.336 62.100 0.140 0.000 1.144 284 T CB -0.259 68.650 68.868 0.067 0.000 0.866 284 T HN 0.042 nan 8.240 nan 0.000 0.434 285 V N 1.484 121.409 119.914 0.019 0.000 2.287 285 V HA -0.192 3.928 4.120 0.000 0.000 0.248 285 V C 2.732 178.879 176.094 0.088 0.000 1.053 285 V CA 2.108 64.456 62.300 0.080 0.000 1.027 285 V CB -0.845 30.804 31.823 -0.290 0.000 0.646 285 V HN 0.522 nan 8.190 nan 0.000 0.447 286 S N -0.542 115.101 115.700 -0.095 0.000 2.382 286 S HA -0.255 4.215 4.470 0.000 0.000 0.228 286 S C 2.204 176.943 174.600 0.231 0.000 1.027 286 S CA 1.936 60.154 58.200 0.028 0.000 0.991 286 S CB -0.322 62.875 63.200 -0.005 0.000 0.823 286 S HN 0.579 nan 8.310 nan 0.000 0.469 287 R N -1.117 119.500 120.500 0.195 0.000 2.073 287 R HA -0.081 4.259 4.340 0.000 0.000 0.234 287 R C 1.948 178.328 176.300 0.132 0.000 1.134 287 R CA 1.824 58.010 56.100 0.142 0.000 0.952 287 R CB -0.508 29.846 30.300 0.090 0.000 0.850 287 R HN 0.517 nan 8.270 nan 0.000 0.433 288 Y N -0.305 120.123 120.300 0.213 0.000 2.293 288 Y HA -0.096 4.454 4.550 0.000 0.000 0.291 288 Y C 1.085 177.080 175.900 0.157 0.000 1.137 288 Y CA 0.840 59.033 58.100 0.155 0.000 1.202 288 Y CB -0.311 38.224 38.460 0.124 0.000 0.990 288 Y HN 0.051 nan 8.280 nan 0.000 0.537 292 A N 1.916 124.650 122.820 -0.143 0.000 1.940 292 A HA -0.189 4.131 4.320 0.000 0.000 0.219 292 A C 1.984 179.432 177.584 -0.227 0.000 1.176 292 A CA 1.861 53.791 52.037 -0.179 0.000 0.631 292 A CB -0.551 18.327 19.000 -0.203 0.000 0.814 292 A HN 0.258 nan 8.150 nan 0.000 0.446 293 R N -0.106 120.194 120.500 -0.333 0.000 2.070 293 R HA -0.165 4.175 4.340 0.000 0.000 0.233 293 R C 2.133 178.386 176.300 -0.078 0.000 1.137 293 R CA 1.976 57.922 56.100 -0.257 0.000 0.945 293 R CB -0.311 29.810 30.300 -0.298 0.000 0.845 293 R HN 0.530 nan 8.270 nan 0.000 0.430 294 K N -0.139 120.225 120.400 -0.060 0.000 2.103 294 K HA -0.121 4.199 4.320 0.000 0.000 0.207 294 K C 1.979 178.558 176.600 -0.036 0.000 1.048 294 K CA 1.461 57.736 56.287 -0.019 0.000 0.930 294 K CB -0.172 32.314 32.500 -0.024 0.000 0.716 294 K HN 0.258 nan 8.250 nan 0.000 0.444 295 A N 1.146 123.929 122.820 -0.062 0.000 2.125 295 A HA -0.147 4.173 4.320 0.000 0.000 0.219 295 A C 2.074 179.624 177.584 -0.056 0.000 1.156 295 A CA 1.861 53.862 52.037 -0.060 0.000 0.671 295 A CB -0.509 18.447 19.000 -0.073 0.000 0.794 295 A HN 0.398 nan 8.150 nan 0.000 0.459 296 S N -1.766 113.900 115.700 -0.057 0.000 2.470 296 S HA 0.313 4.783 4.470 0.000 0.000 0.225 296 S C 1.601 176.174 174.600 -0.044 0.000 1.006 296 S CA 1.259 59.431 58.200 -0.048 0.000 0.934 296 S CB -0.427 62.749 63.200 -0.041 0.000 0.778 296 S HN 1.890 nan 8.310 nan 0.000 0.517 297 G N 0.927 109.703 108.800 -0.041 0.000 2.162 297 G HA2 -0.224 3.737 3.960 0.000 0.000 0.260 297 G HA3 -0.224 3.737 3.960 0.000 0.000 0.260 297 G C 0.004 174.847 174.900 -0.095 0.000 0.976 297 G CA 0.412 45.481 45.100 -0.052 0.000 0.655 297 G HN 0.567 nan 8.290 nan 0.000 0.533 298 L N 0.849 121.995 121.223 -0.128 0.000 2.452 298 L HA 0.538 4.879 4.340 0.000 0.000 0.267 298 L C 0.668 177.231 176.870 -0.511 0.000 1.188 298 L CA -0.098 54.550 54.840 -0.319 0.000 0.821 298 L CB 1.180 43.020 42.059 -0.366 0.000 1.102 298 L HN 0.170 nan 8.230 nan 0.000 0.470 299 S N 0.886 116.185 115.700 -0.668 0.000 2.532 299 S HA 0.808 5.278 4.470 0.000 0.000 0.301 299 S C -0.910 173.203 174.600 -0.811 0.000 1.083 299 S CA -0.501 57.380 58.200 -0.532 0.000 1.025 299 S CB 1.568 64.632 63.200 -0.225 0.000 1.056 299 S HN 0.292 nan 8.310 nan 0.000 0.494 300 F N 0.283 120.243 119.950 0.016 0.000 2.626 300 F HA 0.425 4.952 4.527 0.000 0.000 0.311 300 F C 0.054 175.864 175.800 0.016 0.000 1.088 300 F CA -1.167 56.845 58.000 0.020 0.000 0.949 300 F CB 1.156 40.173 39.000 0.028 0.000 1.322 300 F HN 0.416 nan 8.300 nan 0.000 0.461 301 E N 0.817 121.145 120.200 0.213 0.000 2.354 301 E HA 0.479 4.829 4.350 0.000 0.000 0.269 301 E C 0.634 177.305 176.600 0.118 0.000 1.036 301 E CA 0.223 56.695 56.400 0.120 0.000 0.876 301 E CB 0.834 30.581 29.700 0.079 0.000 1.009 301 E HN 0.900 nan 8.360 nan 0.000 0.416 302 G N 3.631 112.481 108.800 0.083 0.000 2.564 302 G HA2 -0.296 3.664 3.960 0.000 0.000 0.273 302 G HA3 -0.296 3.664 3.960 0.000 0.000 0.273 302 G C -0.652 174.291 174.900 0.072 0.000 1.242 302 G CA -0.097 45.041 45.100 0.063 0.000 0.951 302 G HN 0.625 nan 8.290 nan 0.000 0.564 303 D N 2.893 123.316 120.400 0.039 0.000 2.372 303 D HA 0.525 5.165 4.640 0.000 0.000 0.243 303 D C -1.789 174.484 176.300 -0.044 0.000 1.121 303 D CA -0.379 53.630 54.000 0.016 0.000 0.898 303 D CB 0.609 41.411 40.800 0.004 0.000 1.202 303 D HN 0.294 nan 8.370 nan 0.000 0.428 304 P HA 0.198 nan 4.420 nan 0.000 0.272 304 P C -2.548 174.537 177.300 -0.358 0.000 1.230 304 P CA -1.000 61.873 63.100 -0.379 0.000 0.788 304 P CB 0.176 31.767 31.700 -0.183 0.000 0.949 305 P HA 0.160 nan 4.420 nan 0.000 0.274 305 P C -0.252 177.068 177.300 0.033 0.000 1.237 305 P CA 0.048 63.020 63.100 -0.212 0.000 0.793 305 P CB 0.378 31.953 31.700 -0.208 0.000 0.977 306 T N -1.972 112.639 114.554 0.096 0.000 2.807 306 T HA 0.364 4.714 4.350 0.000 0.000 0.277 306 T C 0.662 175.350 174.700 -0.020 0.000 1.006 306 T CA -0.454 61.762 62.100 0.193 0.000 1.006 306 T CB 0.218 69.171 68.868 0.143 0.000 1.274 306 T HN 0.157 nan 8.240 nan 0.000 0.569 307 F N 0.586 120.383 119.950 -0.255 0.000 2.126 307 F HA -0.064 4.463 4.527 0.000 0.000 0.299 307 F C 2.494 178.111 175.800 -0.304 0.000 1.096 307 F CA 2.175 59.793 58.000 -0.636 0.000 1.255 307 F CB -0.616 38.196 39.000 -0.313 0.000 0.997 307 F HN 0.897 nan 8.300 nan 0.000 0.479 308 H N 0.385 119.477 119.070 0.037 0.000 2.426 308 H HA -0.153 4.403 4.556 0.000 0.000 0.298 308 H C 1.965 177.228 175.328 -0.108 0.000 1.107 308 H CA 1.932 57.986 56.048 0.010 0.000 1.298 308 H CB -0.178 29.608 29.762 0.039 0.000 1.377 308 H HN 0.209 nan 8.280 nan 0.000 0.519 309 E N 0.220 120.372 120.200 -0.081 0.000 2.463 309 E HA -0.111 4.239 4.350 0.000 0.000 0.201 309 E C 2.029 178.511 176.600 -0.197 0.000 1.045 309 E CA 0.404 56.742 56.400 -0.104 0.000 0.872 309 E CB -0.099 29.573 29.700 -0.047 0.000 0.797 309 E HN 0.608 nan 8.360 nan 0.000 0.538 310 L N -0.158 120.849 121.223 -0.360 0.000 2.465 310 L HA -0.045 4.295 4.340 0.000 0.000 0.224 310 L C 2.530 179.238 176.870 -0.269 0.000 1.145 310 L CA 0.474 55.108 54.840 -0.343 0.000 0.834 310 L CB -0.185 41.533 42.059 -0.567 0.000 0.944 310 L HN 0.001 nan 8.230 nan 0.000 0.451 311 R N -0.468 119.857 120.500 -0.291 0.000 2.075 311 R HA -0.122 4.219 4.340 0.000 0.000 0.226 311 R C 2.636 178.860 176.300 -0.126 0.000 1.114 311 R CA 1.377 57.335 56.100 -0.237 0.000 0.972 311 R CB -0.082 29.985 30.300 -0.388 0.000 0.869 311 R HN 0.175 nan 8.270 nan 0.000 0.437 312 S N 0.276 115.916 115.700 -0.100 0.000 2.383 312 S HA -0.111 4.359 4.470 0.000 0.000 0.227 312 S C 1.907 176.482 174.600 -0.042 0.000 1.026 312 S CA 0.924 59.104 58.200 -0.033 0.000 0.981 312 S CB -0.234 62.959 63.200 -0.012 0.000 0.818 312 S HN 0.325 nan 8.310 nan 0.000 0.472 313 L N 1.878 123.054 121.223 -0.078 0.000 2.012 313 L HA -0.032 4.308 4.340 0.000 0.000 0.210 313 L C 2.608 179.402 176.870 -0.127 0.000 1.073 313 L CA 2.527 57.309 54.840 -0.096 0.000 0.748 313 L CB -1.388 40.598 42.059 -0.122 0.000 0.891 313 L HN 0.450 nan 8.230 nan 0.000 0.431 314 S N -0.836 114.783 115.700 -0.135 0.000 2.353 314 S HA -0.233 4.237 4.470 0.000 0.000 0.222 314 S C 2.159 176.769 174.600 0.017 0.000 1.035 314 S CA 1.557 59.683 58.200 -0.123 0.000 1.025 314 S CB -0.610 62.562 63.200 -0.047 0.000 0.902 314 S HN 0.663 nan 8.310 nan 0.000 0.440 315 A N 1.692 124.543 122.820 0.052 0.000 1.877 315 A HA -0.083 4.237 4.320 0.000 0.000 0.216 315 A C 2.283 179.924 177.584 0.094 0.000 1.186 315 A CA 1.585 53.689 52.037 0.112 0.000 0.620 315 A CB -0.690 18.361 19.000 0.085 0.000 0.822 315 A HN 0.664 nan 8.150 nan 0.000 0.443 316 R N -0.626 119.892 120.500 0.030 0.000 2.092 316 R HA 0.019 4.359 4.340 0.000 0.000 0.231 316 R C 2.073 178.373 176.300 -0.000 0.000 1.119 316 R CA 1.242 57.353 56.100 0.019 0.000 0.970 316 R CB -0.450 29.849 30.300 -0.002 0.000 0.864 316 R HN 0.493 nan 8.270 nan 0.000 0.440 317 L N -0.787 120.399 121.223 -0.063 0.000 2.027 317 L HA -0.179 4.161 4.340 0.000 0.000 0.206 317 L C 2.132 178.953 176.870 -0.083 0.000 1.074 317 L CA 1.304 56.065 54.840 -0.132 0.000 0.745 317 L CB -0.457 41.430 42.059 -0.286 0.000 0.898 317 L HN 0.152 nan 8.230 nan 0.000 0.433 318 Y N 0.402 120.696 120.300 -0.010 0.000 2.274 318 Y HA -0.263 4.287 4.550 0.000 0.000 0.290 318 Y C 2.526 178.447 175.900 0.035 0.000 1.145 318 Y CA 1.332 59.446 58.100 0.022 0.000 1.203 318 Y CB -0.470 38.111 38.460 0.200 0.000 0.984 318 Y HN 0.255 nan 8.280 nan 0.000 0.533 319 E N 0.818 121.138 120.200 0.199 0.000 2.033 319 E HA -0.229 4.121 4.350 0.000 0.000 0.199 319 E C 1.874 178.521 176.600 0.078 0.000 1.011 319 E CA 2.111 58.590 56.400 0.131 0.000 0.815 319 E CB -0.148 29.607 29.700 0.091 0.000 0.755 319 E HN 0.325 nan 8.360 nan 0.000 0.451 320 K N -0.308 120.120 120.400 0.046 0.000 2.217 320 K HA -0.125 4.195 4.320 0.000 0.000 0.202 320 K C 2.321 178.925 176.600 0.007 0.000 1.051 320 K CA 1.195 57.495 56.287 0.022 0.000 0.952 320 K CB -0.050 32.456 32.500 0.009 0.000 0.736 320 K HN 0.302 nan 8.250 nan 0.000 0.453 321 Q N 0.436 120.237 119.800 0.002 0.000 2.165 321 Q HA -0.005 4.335 4.340 0.000 0.000 0.197 321 Q C 1.658 177.627 176.000 -0.051 0.000 0.952 321 Q CA 0.869 56.657 55.803 -0.025 0.000 0.848 321 Q CB 0.400 29.106 28.738 -0.053 0.000 0.931 321 Q HN 0.231 nan 8.270 nan 0.000 0.470 322 I N -1.147 119.381 120.570 -0.070 0.000 4.049 322 I HA 0.162 4.332 4.170 0.000 0.000 0.237 322 I C 0.485 176.569 176.117 -0.055 0.000 1.076 322 I CA 0.361 61.562 61.300 -0.165 0.000 1.610 322 I CB 1.105 38.792 38.000 -0.522 0.000 1.544 322 I HN 0.125 nan 8.210 nan 0.000 0.458 323 S N 0.070 115.788 115.700 0.030 0.000 2.633 323 S HA 0.067 4.537 4.470 0.000 0.000 0.271 323 S C -0.323 174.366 174.600 0.148 0.000 1.112 323 S CA -0.302 57.947 58.200 0.081 0.000 0.828 323 S CB 0.952 64.191 63.200 0.065 0.000 1.086 323 S HN 0.400 nan 8.310 nan 0.000 0.461 324 D N 2.007 122.474 120.400 0.112 0.000 2.106 324 D HA -0.184 4.457 4.640 0.000 0.000 0.191 324 D C 1.430 177.814 176.300 0.139 0.000 0.997 324 D CA 1.451 55.519 54.000 0.113 0.000 0.834 324 D CB -0.401 40.447 40.800 0.080 0.000 0.956 324 D HN 0.460 nan 8.370 nan 0.000 0.448 325 K N -0.047 120.437 120.400 0.140 0.000 2.063 325 K HA -0.112 4.208 4.320 0.000 0.000 0.208 325 K C 2.187 178.912 176.600 0.207 0.000 1.048 325 K CA 0.586 56.981 56.287 0.179 0.000 0.928 325 K CB -0.941 31.636 32.500 0.128 0.000 0.713 325 K HN 0.319 nan 8.250 nan 0.000 0.442 326 F N 1.762 121.719 119.950 0.012 0.000 2.046 326 F HA -0.258 4.269 4.527 0.000 0.000 0.297 326 F C 2.243 178.024 175.800 -0.031 0.000 1.123 326 F CA 1.888 59.858 58.000 -0.050 0.000 1.199 326 F CB -0.452 38.481 39.000 -0.112 0.000 0.972 326 F HN 0.038 nan 8.300 nan 0.000 0.474 327 A N -0.019 122.889 122.820 0.146 0.000 1.917 327 A HA -0.345 3.975 4.320 0.000 0.000 0.219 327 A C 2.223 179.791 177.584 -0.028 0.000 1.182 327 A CA 2.145 54.219 52.037 0.062 0.000 0.633 327 A CB -1.226 17.883 19.000 0.183 0.000 0.819 327 A HN 0.705 nan 8.150 nan 0.000 0.448 328 Q N -1.631 118.195 119.800 0.044 0.000 2.079 328 Q HA -0.229 4.111 4.340 0.000 0.000 0.200 328 Q C 1.864 177.820 176.000 -0.073 0.000 0.974 328 Q CA 1.919 57.750 55.803 0.048 0.000 0.840 328 Q CB -0.226 28.563 28.738 0.085 0.000 0.898 328 Q HN 0.788 nan 8.270 nan 0.000 0.430 329 H N -0.307 118.659 119.070 -0.173 0.000 2.363 329 H HA -0.065 4.491 4.556 0.000 0.000 0.301 329 H C 1.702 176.843 175.328 -0.311 0.000 1.074 329 H CA 1.371 57.294 56.048 -0.209 0.000 1.354 329 H CB -0.038 29.602 29.762 -0.203 0.000 1.397 329 H HN 0.236 nan 8.280 nan 0.000 0.516 330 L N 0.013 121.011 121.223 -0.375 0.000 2.012 330 L HA -0.139 4.201 4.340 0.000 0.000 0.210 330 L C 1.486 178.166 176.870 -0.316 0.000 1.073 330 L CA 1.521 56.086 54.840 -0.459 0.000 0.748 330 L CB -0.545 41.061 42.059 -0.755 0.000 0.891 330 L HN 0.181 nan 8.230 nan 0.000 0.431 331 L N 0.460 121.494 121.223 -0.316 0.000 2.551 331 L HA 0.224 4.564 4.340 0.000 0.000 0.228 331 L C 1.451 178.016 176.870 -0.509 0.000 1.153 331 L CA 1.006 55.604 54.840 -0.403 0.000 0.851 331 L CB -1.070 40.700 42.059 -0.481 0.000 0.959 331 L HN 0.510 nan 8.230 nan 0.000 0.451 332 G N -0.485 108.093 108.800 -0.371 0.000 2.248 332 G HA2 -0.307 3.653 3.960 0.000 0.000 0.263 332 G HA3 -0.307 3.653 3.960 0.000 0.000 0.263 332 G C -0.034 174.731 174.900 -0.225 0.000 1.082 332 G CA -0.170 44.769 45.100 -0.268 0.000 0.863 332 G HN 0.547 nan 8.290 nan 0.000 0.495 333 H N -0.191 118.804 119.070 -0.125 0.000 2.661 333 H HA 0.351 4.907 4.556 0.000 0.000 0.290 333 H C 1.489 176.737 175.328 -0.134 0.000 1.082 333 H CA -0.674 55.313 56.048 -0.102 0.000 1.234 333 H CB 0.996 30.711 29.762 -0.077 0.000 1.387 333 H HN 0.286 nan 8.280 nan 0.000 0.476 334 K N 1.291 121.697 120.400 0.010 0.000 2.026 334 K HA -0.088 4.232 4.320 0.000 0.000 0.208 334 K C 1.296 177.877 176.600 -0.031 0.000 1.048 334 K CA 0.750 57.008 56.287 -0.048 0.000 0.929 334 K CB 0.127 32.607 32.500 -0.034 0.000 0.713 334 K HN 0.322 nan 8.250 nan 0.000 0.439 335 S N -0.009 115.682 115.700 -0.014 0.000 2.600 335 S HA 0.081 4.551 4.470 0.000 0.000 0.265 335 S C 0.817 175.389 174.600 -0.047 0.000 1.325 335 S CA 0.340 58.521 58.200 -0.032 0.000 1.002 335 S CB 1.184 64.360 63.200 -0.041 0.000 0.921 335 S HN 0.351 nan 8.310 nan 0.000 0.554 336 D N 1.226 121.599 120.400 -0.044 0.000 2.355 336 D HA 0.200 4.840 4.640 0.000 0.000 0.206 336 D C 1.049 177.310 176.300 -0.065 0.000 1.010 336 D CA 0.749 54.724 54.000 -0.042 0.000 0.875 336 D CB -0.655 40.134 40.800 -0.019 0.000 0.966 336 D HN 0.649 nan 8.370 nan 0.000 0.512 340 S N 0.528 116.192 115.700 -0.061 0.000 2.507 340 S HA 0.021 4.491 4.470 0.000 0.000 0.235 340 S C 0.937 175.516 174.600 -0.035 0.000 0.988 340 S CA 1.183 59.365 58.200 -0.030 0.000 0.944 340 S CB -0.252 62.934 63.200 -0.024 0.000 0.762 340 S HN 0.638 nan 8.310 nan 0.000 0.526 344 D N 1.306 121.708 120.400 0.003 0.000 2.256 344 D HA 0.027 4.667 4.640 0.000 0.000 0.250 344 D C 0.231 176.527 176.300 -0.006 0.000 1.093 344 D CA 0.009 54.006 54.000 -0.004 0.000 0.882 344 D CB 1.501 42.295 40.800 -0.010 0.000 1.185 344 D HN 0.231 nan 8.370 nan 0.000 0.437 345 D N 2.782 123.174 120.400 -0.013 0.000 2.349 345 D HA -0.039 4.601 4.640 0.000 0.000 0.214 345 D C -0.020 176.266 176.300 -0.023 0.000 1.063 345 D CA -0.245 53.747 54.000 -0.015 0.000 0.847 345 D CB -0.122 40.668 40.800 -0.017 0.000 0.933 345 D HN 0.478 nan 8.370 nan 0.000 0.513 346 R N -0.113 120.370 120.500 -0.028 0.000 3.251 346 R HA -0.148 4.192 4.340 0.000 0.000 0.249 346 R C 1.159 177.429 176.300 -0.051 0.000 0.949 346 R CA 0.342 56.422 56.100 -0.032 0.000 0.645 346 R CB -2.366 27.924 30.300 -0.017 0.000 1.065 346 R HN 0.429 nan 8.270 nan 0.000 0.452 347 G N -0.533 108.216 108.800 -0.086 0.000 2.196 347 G HA2 -0.413 3.547 3.960 0.000 0.000 0.268 347 G HA3 -0.413 3.547 3.960 0.000 0.000 0.268 347 G C 1.144 175.954 174.900 -0.151 0.000 0.975 347 G CA 0.584 45.598 45.100 -0.142 0.000 0.648 347 G HN 0.357 nan 8.290 nan 0.000 0.538 348 R N 0.365 120.814 120.500 -0.085 0.000 2.091 348 R HA 0.063 4.403 4.340 0.000 0.000 0.238 348 R C 1.272 177.519 176.300 -0.087 0.000 1.136 348 R CA 1.680 57.751 56.100 -0.049 0.000 0.959 348 R CB -0.209 30.095 30.300 0.006 0.000 0.856 348 R HN 0.743 nan 8.270 nan 0.000 0.437 349 E N -2.399 117.730 120.200 -0.119 0.000 2.445 349 E HA 0.232 4.583 4.350 0.000 0.000 0.273 349 E C -1.230 175.255 176.600 -0.192 0.000 0.961 349 E CA -0.798 55.535 56.400 -0.111 0.000 0.807 349 E CB 1.180 30.899 29.700 0.032 0.000 1.362 349 E HN -0.058 nan 8.360 nan 0.000 0.453 350 W N 1.322 122.632 121.300 0.017 0.000 2.335 350 W HA 0.223 4.883 4.660 -0.000 0.000 0.306 350 W C -0.142 176.384 176.519 0.011 0.000 1.216 350 W CA -0.114 57.239 57.345 0.013 0.000 1.237 350 W CB 0.490 29.957 29.460 0.011 0.000 1.243 350 W HN 0.323 nan 8.180 nan 0.000 0.493 351 D N 3.874 124.392 120.400 0.196 0.000 2.374 351 D HA 0.053 4.693 4.640 0.000 0.000 0.240 351 D C -0.233 176.144 176.300 0.128 0.000 1.229 351 D CA -0.094 53.980 54.000 0.123 0.000 0.895 351 D CB 0.452 41.296 40.800 0.074 0.000 1.046 351 D HN 0.149 nan 8.370 nan 0.000 0.498 352 K N 4.599 125.063 120.400 0.107 0.000 2.294 352 K HA 0.151 4.471 4.320 0.000 0.000 0.288 352 K C 0.222 176.854 176.600 0.054 0.000 1.072 352 K CA -0.238 56.095 56.287 0.076 0.000 0.960 352 K CB 0.624 33.158 32.500 0.057 0.000 1.043 352 K HN 0.497 nan 8.250 nan 0.000 0.455 353 I N 3.470 124.071 120.570 0.051 0.000 2.587 353 I HA -0.070 4.101 4.170 0.000 0.000 0.284 353 I C 0.650 176.784 176.117 0.028 0.000 1.134 353 I CA 0.451 61.775 61.300 0.039 0.000 1.410 353 I CB 0.230 38.254 38.000 0.039 0.000 1.392 353 I HN 0.442 nan 8.210 nan 0.000 0.545 354 E N 6.321 126.535 120.200 0.024 0.000 2.242 354 E HA 0.377 4.727 4.350 0.000 0.000 0.275 354 E C -0.339 176.271 176.600 0.016 0.000 1.002 354 E CA -0.640 55.771 56.400 0.018 0.000 0.841 354 E CB 1.725 31.434 29.700 0.016 0.000 1.109 354 E HN 0.486 nan 8.360 nan 0.000 0.394 355 I N 3.241 123.819 120.570 0.012 0.000 2.191 355 I HA 0.130 4.300 4.170 0.000 0.000 0.289 355 I C 0.408 176.531 176.117 0.010 0.000 1.141 355 I CA 0.064 61.371 61.300 0.011 0.000 1.430 355 I CB -0.412 37.593 38.000 0.008 0.000 1.497 355 I HN 0.257 nan 8.210 nan 0.000 0.636 356 K N 0.000 120.407 120.400 0.012 0.000 2.780 356 K HA 0.000 4.320 4.320 0.000 0.000 0.191 356 K CA 0.000 56.293 56.287 0.011 0.000 0.838 356 K CB 0.000 32.507 32.500 0.011 0.000 1.064 356 K HN 0.000 nan 8.250 nan 0.000 0.543