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 3pb4_1_X DATA FIRST_RESID 72 DATA SEQUENCE LIGSLPEARL RRVVGQLDPQ RLWSTYLRPL LVVRTPGSPG NLQVRKFLEA DATA SEQUENCE TLRSLTAGWH VELDPFTAST PLGPVDFGNV VATLDPRAAR HLTLACHYDS DATA SEQUENCE KLFPPGSTPF VGATDSAVPC ALLLELAQAL DLELSRAKKQ AAPVTLQLLF DATA SEQUENCE LDGEEALKEW GPKDSLYGSR HLAQLMESIP HSPGPTRIQA IELFMLLDLL DATA SEQUENCE GAPNPTFYSH FPRTVRWFHR LRSIEKRLHR LNLLQSHPQE VMYFQPGEPF DATA SEQUENCE GSVEDDHIPF LRRGVPVLHL ISTPFPAVWH TPADTEVNLH PPTVHNLCRI DATA SEQUENCE LAVFLAEYLG L 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 72 L HA 0.000 nan 4.340 nan 0.000 0.249 72 L C 0.000 176.865 176.870 -0.009 0.000 1.165 72 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 72 L CB 0.000 42.054 42.059 -0.008 0.000 0.961 73 I N 1.743 122.304 120.570 -0.015 0.000 2.845 73 I HA 0.060 4.229 4.170 -0.002 0.000 0.296 73 I C 1.429 177.534 176.117 -0.020 0.000 1.216 73 I CA 1.877 63.166 61.300 -0.018 0.000 1.438 73 I CB 0.304 38.290 38.000 -0.022 0.000 1.342 73 I HN 0.962 nan 8.210 nan 0.000 0.577 74 G N 3.673 112.462 108.800 -0.017 0.000 2.162 74 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.260 74 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.260 74 G C 0.300 175.191 174.900 -0.014 0.000 0.976 74 G CA 0.222 45.311 45.100 -0.019 0.000 0.655 74 G HN 0.588 nan 8.290 nan 0.000 0.533 75 S N -0.064 115.632 115.700 -0.007 0.000 2.617 75 S HA 0.630 5.099 4.470 -0.002 0.000 0.269 75 S C 0.813 175.415 174.600 0.002 0.000 1.292 75 S CA -0.637 57.564 58.200 0.001 0.000 1.010 75 S CB 1.135 64.339 63.200 0.006 0.000 0.944 75 S HN 0.420 nan 8.310 nan 0.000 0.536 76 L N 2.845 124.073 121.223 0.008 0.000 2.416 76 L HA 0.252 4.591 4.340 -0.002 0.000 0.272 76 L C -2.100 174.777 176.870 0.011 0.000 1.161 76 L CA -1.760 53.087 54.840 0.010 0.000 0.845 76 L CB -0.236 41.833 42.059 0.018 0.000 1.119 76 L HN 0.357 nan 8.230 nan 0.000 0.464 77 P HA -0.045 nan 4.420 nan 0.000 0.268 77 P C 0.490 177.798 177.300 0.013 0.000 1.208 77 P CA -0.085 63.020 63.100 0.009 0.000 0.777 77 P CB 0.600 32.304 31.700 0.007 0.000 0.875 78 E N 2.297 122.504 120.200 0.013 0.000 2.085 78 E HA -0.268 4.081 4.350 -0.002 0.000 0.194 78 E C 1.763 178.371 176.600 0.015 0.000 0.994 78 E CA 1.551 57.960 56.400 0.015 0.000 0.801 78 E CB -0.405 29.303 29.700 0.013 0.000 0.743 78 E HN 0.484 nan 8.360 nan 0.000 0.453 79 A N 1.322 124.149 122.820 0.012 0.000 1.908 79 A HA -0.223 4.096 4.320 -0.002 0.000 0.218 79 A C 2.227 179.820 177.584 0.015 0.000 1.181 79 A CA 1.711 53.756 52.037 0.012 0.000 0.627 79 A CB -0.590 18.416 19.000 0.010 0.000 0.818 79 A HN 0.250 nan 8.150 nan 0.000 0.445 80 R N -0.719 119.790 120.500 0.015 0.000 2.115 80 R HA 0.026 4.365 4.340 -0.002 0.000 0.226 80 R C 2.116 178.430 176.300 0.023 0.000 1.100 80 R CA 1.183 57.294 56.100 0.018 0.000 0.980 80 R CB -0.313 29.996 30.300 0.015 0.000 0.875 80 R HN 0.575 nan 8.270 nan 0.000 0.445 81 L N 0.655 121.893 121.223 0.024 0.000 2.056 81 L HA -0.143 4.196 4.340 -0.002 0.000 0.207 81 L C 2.258 179.147 176.870 0.031 0.000 1.078 81 L CA 1.469 56.327 54.840 0.030 0.000 0.749 81 L CB -0.131 41.946 42.059 0.030 0.000 0.901 81 L HN 0.130 nan 8.230 nan 0.000 0.433 82 R N -0.716 119.799 120.500 0.025 0.000 2.115 82 R HA -0.151 4.188 4.340 -0.002 0.000 0.230 82 R C 2.433 178.748 176.300 0.024 0.000 1.111 82 R CA 1.222 57.336 56.100 0.023 0.000 0.976 82 R CB -0.374 29.936 30.300 0.017 0.000 0.870 82 R HN 0.391 nan 8.270 nan 0.000 0.445 83 R N 0.957 121.471 120.500 0.023 0.000 2.073 83 R HA -0.119 4.221 4.340 -0.002 0.000 0.234 83 R C 1.994 178.313 176.300 0.032 0.000 1.134 83 R CA 1.494 57.609 56.100 0.025 0.000 0.952 83 R CB -0.227 30.087 30.300 0.022 0.000 0.850 83 R HN 0.066 nan 8.270 nan 0.000 0.433 84 V N 0.591 120.527 119.914 0.036 0.000 2.295 84 V HA -0.224 3.895 4.120 -0.002 0.000 0.246 84 V C 2.485 178.610 176.094 0.052 0.000 1.049 84 V CA 1.689 64.016 62.300 0.046 0.000 1.024 84 V CB -0.292 31.561 31.823 0.049 0.000 0.648 84 V HN 0.191 nan 8.190 nan 0.000 0.447 85 V N 0.883 120.826 119.914 0.049 0.000 2.407 85 V HA -0.188 3.931 4.120 -0.002 0.000 0.248 85 V C 2.548 178.668 176.094 0.044 0.000 1.055 85 V CA 2.095 64.426 62.300 0.053 0.000 1.049 85 V CB -1.297 30.555 31.823 0.048 0.000 0.662 85 V HN 0.637 nan 8.190 nan 0.000 0.455 86 G N -1.379 107.441 108.800 0.034 0.000 2.559 86 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.216 86 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.216 86 G C 1.405 176.324 174.900 0.031 0.000 1.126 86 G CA 0.278 45.394 45.100 0.027 0.000 0.778 86 G HN 0.559 nan 8.290 nan 0.000 0.543 87 Q N -0.570 119.255 119.800 0.042 0.000 2.432 87 Q HA 0.234 4.573 4.340 -0.002 0.000 0.205 87 Q C 0.591 176.627 176.000 0.061 0.000 0.945 87 Q CA -0.221 55.611 55.803 0.049 0.000 0.924 87 Q CB 0.114 28.884 28.738 0.053 0.000 1.016 87 Q HN 0.393 nan 8.270 nan 0.000 0.503 88 L N 1.274 122.536 121.223 0.065 0.000 2.439 88 L HA 0.117 4.456 4.340 -0.002 0.000 0.269 88 L C 0.093 176.999 176.870 0.060 0.000 1.179 88 L CA -0.036 54.853 54.840 0.082 0.000 0.828 88 L CB 0.386 42.502 42.059 0.094 0.000 1.106 88 L HN -0.021 nan 8.230 nan 0.000 0.467 89 D N 3.868 124.313 120.400 0.073 0.000 2.421 89 D HA 0.218 4.857 4.640 -0.002 0.000 0.254 89 D C -1.858 174.471 176.300 0.048 0.000 1.238 89 D CA -1.769 52.254 54.000 0.037 0.000 0.919 89 D CB 2.153 42.974 40.800 0.034 0.000 1.152 89 D HN 0.168 nan 8.370 nan 0.000 0.552 90 P HA -0.193 nan 4.420 nan 0.000 0.216 90 P C 1.262 178.630 177.300 0.113 0.000 1.150 90 P CA 0.986 64.029 63.100 -0.094 0.000 0.837 90 P CB 0.694 32.032 31.700 -0.603 0.000 0.786 91 Q N 0.349 120.169 119.800 0.033 0.000 2.119 91 Q HA -0.137 4.202 4.340 -0.002 0.000 0.201 91 Q C 2.557 178.605 176.000 0.080 0.000 0.972 91 Q CA 1.442 57.289 55.803 0.073 0.000 0.847 91 Q CB -0.666 28.076 28.738 0.007 0.000 0.903 91 Q HN 0.060 nan 8.270 nan 0.000 0.433 92 R N -0.564 119.946 120.500 0.015 0.000 2.073 92 R HA -0.162 4.177 4.340 -0.002 0.000 0.234 92 R C 2.099 178.320 176.300 -0.132 0.000 1.134 92 R CA 1.491 57.524 56.100 -0.112 0.000 0.952 92 R CB -0.532 29.701 30.300 -0.112 0.000 0.850 92 R HN 0.392 nan 8.270 nan 0.000 0.433 93 L N 0.407 121.698 121.223 0.112 0.000 2.013 93 L HA -0.236 4.103 4.340 -0.002 0.000 0.212 93 L C 2.033 179.015 176.870 0.186 0.000 1.073 93 L CA 1.946 56.935 54.840 0.250 0.000 0.753 93 L CB -0.858 41.414 42.059 0.355 0.000 0.890 93 L HN 0.379 nan 8.230 nan 0.000 0.432 94 W N -0.559 120.790 121.300 0.083 0.000 2.407 94 W HA -0.128 4.531 4.660 -0.002 0.000 0.305 94 W C 2.384 178.903 176.519 0.000 0.000 1.196 94 W CA 1.707 59.086 57.345 0.055 0.000 1.311 94 W CB -0.161 29.346 29.460 0.078 0.000 1.135 94 W HN 0.258 nan 8.180 nan 0.000 0.514 95 S N -0.701 115.103 115.700 0.174 0.000 2.441 95 S HA -0.070 4.399 4.470 -0.002 0.000 0.224 95 S C 1.571 176.147 174.600 -0.040 0.000 1.043 95 S CA 1.486 59.728 58.200 0.071 0.000 0.948 95 S CB -0.231 63.014 63.200 0.074 0.000 0.810 95 S HN 0.108 nan 8.310 nan 0.000 0.504 96 T N 0.756 115.220 114.554 -0.149 0.000 3.009 96 T HA 0.108 4.457 4.350 -0.002 0.000 0.258 96 T C 1.002 175.654 174.700 -0.080 0.000 1.063 96 T CA 0.886 62.843 62.100 -0.238 0.000 1.139 96 T CB -0.125 68.414 68.868 -0.548 0.000 0.890 96 T HN 0.373 nan 8.240 nan 0.000 0.471 97 Y N -0.286 120.077 120.300 0.105 0.000 2.539 97 Y HA 0.451 5.000 4.550 -0.002 0.000 0.284 97 Y C 1.754 177.660 175.900 0.010 0.000 1.134 97 Y CA -0.965 57.211 58.100 0.126 0.000 1.251 97 Y CB -0.718 37.779 38.460 0.062 0.000 1.260 97 Y HN 0.046 nan 8.280 nan 0.000 0.528 98 L N 0.483 121.703 121.223 -0.005 0.000 2.071 98 L HA 0.085 4.424 4.340 -0.002 0.000 0.201 98 L C 2.511 179.227 176.870 -0.258 0.000 1.076 98 L CA 1.564 56.276 54.840 -0.213 0.000 0.755 98 L CB -0.637 41.111 42.059 -0.519 0.000 0.915 98 L HN -0.002 nan 8.230 nan 0.000 0.445 99 R N 0.499 120.845 120.500 -0.258 0.000 2.103 99 R HA -0.121 4.218 4.340 -0.002 0.000 0.242 99 R C -0.730 175.434 176.300 -0.227 0.000 1.142 99 R CA 2.198 58.174 56.100 -0.205 0.000 0.960 99 R CB -1.934 28.306 30.300 -0.100 0.000 0.858 99 R HN 0.301 nan 8.270 nan 0.000 0.439 100 P HA -0.061 nan 4.420 nan 0.000 0.222 100 P C 0.667 177.671 177.300 -0.492 0.000 1.147 100 P CA 1.068 63.873 63.100 -0.492 0.000 0.790 100 P CB 0.002 31.140 31.700 -0.937 0.000 0.780 101 L N -1.782 119.218 121.223 -0.372 0.000 2.418 101 L HA 0.015 4.354 4.340 -0.002 0.000 0.218 101 L C 1.164 177.929 176.870 -0.176 0.000 1.125 101 L CA 0.293 54.989 54.840 -0.241 0.000 0.835 101 L CB -0.542 41.435 42.059 -0.138 0.000 0.953 101 L HN -0.055 nan 8.230 nan 0.000 0.454 102 L N 2.320 123.430 121.223 -0.188 0.000 2.533 102 L HA 0.141 4.480 4.340 -0.002 0.000 0.239 102 L C -0.202 176.587 176.870 -0.134 0.000 1.376 102 L CA -0.299 54.444 54.840 -0.161 0.000 1.240 102 L CB -0.475 41.484 42.059 -0.166 0.000 1.487 102 L HN 0.037 nan 8.230 nan 0.000 0.419 103 V N -2.237 117.608 119.914 -0.115 0.000 3.040 103 V HA 0.523 4.642 4.120 -0.002 0.000 0.312 103 V C 0.209 176.270 176.094 -0.054 0.000 1.115 103 V CA -1.027 61.222 62.300 -0.084 0.000 0.998 103 V CB 2.072 33.844 31.823 -0.085 0.000 1.042 103 V HN -0.106 nan 8.190 nan 0.000 0.433 104 V N 3.669 123.565 119.914 -0.030 0.000 2.540 104 V HA 0.310 4.429 4.120 -0.002 0.000 0.297 104 V C 0.992 177.096 176.094 0.017 0.000 1.024 104 V CA 0.654 62.960 62.300 0.010 0.000 1.105 104 V CB 0.242 32.077 31.823 0.020 0.000 0.938 104 V HN 1.109 nan 8.190 nan 0.000 0.482 105 R N 1.738 122.266 120.500 0.047 0.000 2.583 105 R HA 0.222 4.561 4.340 -0.002 0.000 0.282 105 R C -0.074 176.253 176.300 0.044 0.000 1.288 105 R CA -0.443 55.688 56.100 0.052 0.000 1.415 105 R CB -0.069 30.283 30.300 0.087 0.000 1.331 105 R HN 0.635 nan 8.270 nan 0.000 0.719 106 T N -0.846 113.723 114.554 0.025 0.000 2.898 106 T HA 0.305 4.654 4.350 -0.002 0.000 0.301 106 T C -2.249 172.401 174.700 -0.083 0.000 1.049 106 T CA -1.623 60.474 62.100 -0.006 0.000 1.095 106 T CB 0.963 69.826 68.868 -0.008 0.000 0.976 106 T HN 0.026 nan 8.240 nan 0.000 0.539 107 P HA 0.239 nan 4.420 nan 0.000 0.265 107 P C 1.197 178.279 177.300 -0.363 0.000 1.193 107 P CA 1.252 64.161 63.100 -0.319 0.000 0.765 107 P CB 0.160 31.574 31.700 -0.476 0.000 0.823 108 G N 1.833 110.417 108.800 -0.361 0.000 2.225 108 G HA2 -0.257 3.702 3.960 -0.002 0.000 0.254 108 G HA3 -0.257 3.702 3.960 -0.002 0.000 0.254 108 G C 0.442 175.239 174.900 -0.173 0.000 0.988 108 G CA 0.348 45.271 45.100 -0.294 0.000 0.625 108 G HN 0.789 nan 8.290 nan 0.000 0.527 109 S N 0.577 116.201 115.700 -0.127 0.000 2.614 109 S HA 0.601 5.070 4.470 -0.002 0.000 0.265 109 S C -0.713 173.853 174.600 -0.056 0.000 1.303 109 S CA -0.394 57.759 58.200 -0.078 0.000 1.000 109 S CB 2.016 65.184 63.200 -0.053 0.000 0.935 109 S HN 0.014 nan 8.310 nan 0.000 0.551 110 P HA 0.012 nan 4.420 nan 0.000 0.215 110 P C 1.734 179.021 177.300 -0.021 0.000 1.153 110 P CA 1.624 64.704 63.100 -0.034 0.000 0.853 110 P CB -0.476 31.204 31.700 -0.033 0.000 0.788 111 G N -0.109 108.680 108.800 -0.018 0.000 2.418 111 G HA2 -0.311 3.648 3.960 -0.002 0.000 0.217 111 G HA3 -0.311 3.648 3.960 -0.002 0.000 0.217 111 G C 1.668 176.580 174.900 0.020 0.000 1.158 111 G CA 0.705 45.798 45.100 -0.011 0.000 0.771 111 G HN 0.285 nan 8.290 nan 0.000 0.545 112 N N 0.590 119.313 118.700 0.038 0.000 2.120 112 N HA -0.104 4.635 4.740 -0.002 0.000 0.188 112 N C 2.253 177.846 175.510 0.138 0.000 1.024 112 N CA 1.399 54.518 53.050 0.115 0.000 0.852 112 N CB -0.245 38.274 38.487 0.054 0.000 1.003 112 N HN 0.255 nan 8.380 nan 0.000 0.424 113 L N 1.739 122.992 121.223 0.049 0.000 2.046 113 L HA -0.126 4.213 4.340 -0.002 0.000 0.208 113 L C 2.364 179.241 176.870 0.011 0.000 1.077 113 L CA 1.658 56.513 54.840 0.025 0.000 0.747 113 L CB -0.793 41.259 42.059 -0.011 0.000 0.896 113 L HN 0.198 nan 8.230 nan 0.000 0.432 114 Q N -1.275 118.527 119.800 0.005 0.000 2.084 114 Q HA -0.168 4.171 4.340 -0.002 0.000 0.202 114 Q C 2.190 178.194 176.000 0.007 0.000 0.978 114 Q CA 1.918 57.719 55.803 -0.003 0.000 0.844 114 Q CB -0.284 28.442 28.738 -0.021 0.000 0.898 114 Q HN 0.457 nan 8.270 nan 0.000 0.426 115 V N 0.841 120.759 119.914 0.007 0.000 2.343 115 V HA -0.280 3.839 4.120 -0.002 0.000 0.247 115 V C 2.326 178.356 176.094 -0.106 0.000 1.051 115 V CA 1.950 64.249 62.300 -0.003 0.000 1.036 115 V CB -0.597 31.260 31.823 0.056 0.000 0.654 115 V HN 0.338 nan 8.190 nan 0.000 0.451 116 R N 0.277 120.674 120.500 -0.171 0.000 2.094 116 R HA -0.213 4.126 4.340 -0.002 0.000 0.239 116 R C 2.397 178.570 176.300 -0.211 0.000 1.137 116 R CA 1.685 57.584 56.100 -0.335 0.000 0.943 116 R CB -0.160 30.066 30.300 -0.124 0.000 0.850 116 R HN 0.315 nan 8.270 nan 0.000 0.433 117 K N 0.105 120.449 120.400 -0.094 0.000 2.097 117 K HA -0.162 4.157 4.320 -0.002 0.000 0.206 117 K C 1.845 178.399 176.600 -0.076 0.000 1.049 117 K CA 1.164 57.405 56.287 -0.076 0.000 0.933 117 K CB -0.640 31.840 32.500 -0.033 0.000 0.717 117 K HN 0.254 nan 8.250 nan 0.000 0.442 118 F N 1.859 121.702 119.950 -0.178 0.000 2.102 118 F HA -0.143 4.383 4.527 -0.002 0.000 0.298 118 F C 1.929 177.579 175.800 -0.250 0.000 1.105 118 F CA 1.184 59.080 58.000 -0.174 0.000 1.239 118 F CB -0.278 38.634 39.000 -0.148 0.000 0.991 118 F HN -0.137 nan 8.300 nan 0.000 0.474 119 L N 0.213 121.220 121.223 -0.361 0.000 2.017 119 L HA -0.222 4.117 4.340 -0.002 0.000 0.208 119 L C 2.483 179.005 176.870 -0.581 0.000 1.073 119 L CA 1.880 56.333 54.840 -0.645 0.000 0.745 119 L CB -0.897 40.693 42.059 -0.782 0.000 0.894 119 L HN 0.183 nan 8.230 nan 0.000 0.432 120 E N 0.086 120.043 120.200 -0.406 0.000 2.038 120 E HA -0.261 4.088 4.350 -0.002 0.000 0.195 120 E C 2.275 178.703 176.600 -0.288 0.000 1.000 120 E CA 1.347 57.567 56.400 -0.301 0.000 0.803 120 E CB -0.215 29.364 29.700 -0.203 0.000 0.750 120 E HN 0.514 nan 8.360 nan 0.000 0.448 121 A N 0.727 123.379 122.820 -0.280 0.000 1.898 121 A HA -0.164 4.155 4.320 -0.002 0.000 0.216 121 A C 2.374 179.781 177.584 -0.295 0.000 1.181 121 A CA 1.846 53.741 52.037 -0.236 0.000 0.620 121 A CB -0.799 18.090 19.000 -0.184 0.000 0.819 121 A HN 0.184 nan 8.150 nan 0.000 0.442 122 T N 0.523 114.801 114.554 -0.460 0.000 2.708 122 T HA -0.095 4.254 4.350 -0.002 0.000 0.266 122 T C 1.813 176.281 174.700 -0.387 0.000 1.037 122 T CA 1.551 63.377 62.100 -0.458 0.000 1.146 122 T CB -0.387 68.057 68.868 -0.707 0.000 0.865 122 T HN 0.360 nan 8.240 nan 0.000 0.435 123 L N 0.311 121.266 121.223 -0.446 0.000 2.093 123 L HA -0.034 4.305 4.340 -0.002 0.000 0.208 123 L C 2.818 179.516 176.870 -0.286 0.000 1.085 123 L CA 1.284 55.853 54.840 -0.453 0.000 0.755 123 L CB -0.430 41.347 42.059 -0.471 0.000 0.904 123 L HN 0.124 nan 8.230 nan 0.000 0.435 124 R N -0.319 120.062 120.500 -0.200 0.000 2.189 124 R HA -0.112 4.227 4.340 -0.002 0.000 0.223 124 R C 2.466 178.728 176.300 -0.063 0.000 1.092 124 R CA 1.366 57.407 56.100 -0.098 0.000 0.989 124 R CB -0.301 29.942 30.300 -0.095 0.000 0.876 124 R HN 0.461 nan 8.270 nan 0.000 0.457 125 S N 0.371 116.013 115.700 -0.096 0.000 2.489 125 S HA 0.025 4.494 4.470 -0.002 0.000 0.228 125 S C 0.908 175.498 174.600 -0.017 0.000 0.995 125 S CA 0.001 58.168 58.200 -0.056 0.000 0.934 125 S CB -0.152 63.005 63.200 -0.073 0.000 0.771 125 S HN 0.105 nan 8.310 nan 0.000 0.522 126 L N 2.878 124.089 121.223 -0.021 0.000 2.499 126 L HA 0.127 4.466 4.340 -0.002 0.000 0.273 126 L C 2.115 179.060 176.870 0.125 0.000 1.195 126 L CA 0.169 55.043 54.840 0.056 0.000 0.882 126 L CB 0.481 42.573 42.059 0.054 0.000 1.133 126 L HN 0.392 nan 8.230 nan 0.000 0.483 127 T N -0.893 113.725 114.554 0.106 0.000 3.007 127 T HA -0.100 4.249 4.350 -0.002 0.000 0.270 127 T C 1.601 176.361 174.700 0.099 0.000 1.107 127 T CA 0.735 62.886 62.100 0.086 0.000 1.118 127 T CB -0.007 68.897 68.868 0.060 0.000 0.889 127 T HN 0.696 nan 8.240 nan 0.000 0.506 128 A N 1.305 124.214 122.820 0.148 0.000 2.125 128 A HA 0.436 4.755 4.320 -0.002 0.000 0.219 128 A C 1.902 179.516 177.584 0.050 0.000 1.156 128 A CA 0.827 52.912 52.037 0.079 0.000 0.671 128 A CB -1.357 17.669 19.000 0.044 0.000 0.794 128 A HN 1.648 nan 8.150 nan 0.000 0.459 129 G N -2.033 106.862 108.800 0.159 0.000 2.341 129 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.278 129 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.278 129 G C -0.278 174.709 174.900 0.145 0.000 1.111 129 G CA -0.145 45.031 45.100 0.125 0.000 0.982 129 G HN 0.430 nan 8.290 nan 0.000 0.502 130 W N 0.101 121.402 121.300 0.003 0.000 2.137 130 W HA 0.438 5.097 4.660 -0.002 0.000 0.344 130 W C 1.160 177.702 176.519 0.037 0.000 1.286 130 W CA -0.047 57.309 57.345 0.018 0.000 1.240 130 W CB 0.424 29.877 29.460 -0.011 0.000 1.141 130 W HN 0.352 nan 8.180 nan 0.000 0.579 131 H N 2.544 121.737 119.070 0.204 0.000 2.800 131 H HA 0.335 4.890 4.556 -0.002 0.000 0.291 131 H C -1.049 174.374 175.328 0.158 0.000 1.076 131 H CA -0.011 56.119 56.048 0.136 0.000 1.452 131 H CB 0.406 30.219 29.762 0.084 0.000 1.461 131 H HN 0.128 nan 8.280 nan 0.000 0.488 132 V N 7.258 127.023 119.914 -0.247 0.000 2.409 132 V HA 0.226 4.345 4.120 -0.002 0.000 0.291 132 V C -0.199 175.762 176.094 -0.222 0.000 1.020 132 V CA -0.641 61.580 62.300 -0.131 0.000 0.848 132 V CB 1.608 33.370 31.823 -0.102 0.000 0.990 132 V HN 0.856 nan 8.190 nan 0.000 0.430 133 E N 4.766 124.920 120.200 -0.077 0.000 2.340 133 E HA 0.660 5.009 4.350 -0.002 0.000 0.273 133 E C -1.694 174.941 176.600 0.059 0.000 0.891 133 E CA -1.025 55.364 56.400 -0.019 0.000 0.757 133 E CB 2.802 32.538 29.700 0.061 0.000 1.231 133 E HN 0.406 nan 8.360 nan 0.000 0.439 134 L N 1.794 123.056 121.223 0.065 0.000 2.375 134 L HA 0.341 4.680 4.340 -0.002 0.000 0.271 134 L C -0.717 176.252 176.870 0.165 0.000 1.107 134 L CA 0.081 54.986 54.840 0.110 0.000 0.806 134 L CB 1.268 43.373 42.059 0.077 0.000 1.146 134 L HN 0.707 nan 8.230 nan 0.000 0.447 135 D N 5.592 126.130 120.400 0.231 0.000 2.479 135 D HA 0.388 5.027 4.640 -0.002 0.000 0.247 135 D C -2.705 173.807 176.300 0.353 0.000 1.119 135 D CA -1.916 52.267 54.000 0.305 0.000 0.922 135 D CB 0.820 41.840 40.800 0.367 0.000 1.014 135 D HN 0.219 nan 8.370 nan 0.000 0.510 136 P HA 0.469 nan 4.420 nan 0.000 0.290 136 P C -0.988 176.447 177.300 0.225 0.000 1.275 136 P CA -0.670 62.532 63.100 0.170 0.000 0.841 136 P CB 0.939 32.692 31.700 0.089 0.000 1.042 137 F N -2.261 117.657 119.950 -0.054 0.000 2.741 137 F HA 0.630 5.156 4.527 -0.002 0.000 0.311 137 F C -1.519 174.287 175.800 0.011 0.000 1.149 137 F CA -0.874 57.063 58.000 -0.106 0.000 0.930 137 F CB 0.573 39.277 39.000 -0.494 0.000 1.312 137 F HN 0.062 nan 8.300 nan 0.000 0.450 138 T N 1.664 116.299 114.554 0.136 0.000 2.823 138 T HA 0.862 5.211 4.350 -0.002 0.000 0.279 138 T C -0.652 174.215 174.700 0.278 0.000 0.998 138 T CA -0.305 61.847 62.100 0.087 0.000 0.994 138 T CB 1.434 70.330 68.868 0.046 0.000 0.960 138 T HN 1.013 nan 8.240 nan 0.000 0.448 139 A N 1.985 124.989 122.820 0.307 0.000 2.454 139 A HA 0.793 5.112 4.320 -0.002 0.000 0.302 139 A C -0.041 177.689 177.584 0.243 0.000 1.079 139 A CA -0.808 51.437 52.037 0.346 0.000 0.731 139 A CB 1.352 20.632 19.000 0.467 0.000 1.299 139 A HN 0.667 nan 8.150 nan 0.000 0.413 140 S N 0.821 116.651 115.700 0.217 0.000 2.549 140 S HA 0.538 5.007 4.470 -0.002 0.000 0.279 140 S C 0.538 175.280 174.600 0.237 0.000 1.321 140 S CA 0.499 58.803 58.200 0.172 0.000 1.054 140 S CB 0.406 63.694 63.200 0.148 0.000 0.899 140 S HN 1.221 nan 8.310 nan 0.000 0.497 141 T N -0.094 114.555 114.554 0.157 0.000 2.841 141 T HA 0.531 4.880 4.350 -0.002 0.000 0.296 141 T C -2.621 172.139 174.700 0.100 0.000 1.166 141 T CA -1.837 60.372 62.100 0.181 0.000 1.007 141 T CB 1.162 70.055 68.868 0.042 0.000 1.253 141 T HN 0.191 nan 8.240 nan 0.000 0.511 142 P HA 0.141 nan 4.420 nan 0.000 0.225 142 P C 1.035 178.253 177.300 -0.137 0.000 1.148 142 P CA 0.723 63.779 63.100 -0.073 0.000 0.779 142 P CB -0.088 31.515 31.700 -0.161 0.000 0.780 143 L N -2.161 119.010 121.223 -0.087 0.000 2.653 143 L HA 0.356 4.695 4.340 -0.002 0.000 0.231 143 L C 1.154 177.977 176.870 -0.079 0.000 1.153 143 L CA -0.046 54.733 54.840 -0.103 0.000 0.933 143 L CB -0.822 41.173 42.059 -0.107 0.000 1.175 143 L HN 0.080 nan 8.230 nan 0.000 0.473 144 G N 0.524 109.294 108.800 -0.049 0.000 2.660 144 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.247 144 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.247 144 G C -2.919 171.965 174.900 -0.026 0.000 1.328 144 G CA -1.175 43.906 45.100 -0.033 0.000 0.884 144 G HN -0.010 nan 8.290 nan 0.000 0.531 145 P HA 0.480 nan 4.420 nan 0.000 0.268 145 P C -0.294 176.952 177.300 -0.091 0.000 1.204 145 P CA -0.153 62.935 63.100 -0.020 0.000 0.768 145 P CB 1.280 32.972 31.700 -0.012 0.000 0.842 146 V N 3.298 123.133 119.914 -0.133 0.000 2.841 146 V HA 0.289 4.408 4.120 -0.002 0.000 0.310 146 V C -0.402 175.417 176.094 -0.458 0.000 1.090 146 V CA -0.708 61.379 62.300 -0.356 0.000 0.930 146 V CB 2.424 33.908 31.823 -0.565 0.000 1.014 146 V HN 0.374 nan 8.190 nan 0.000 0.425 147 D N 2.588 122.672 120.400 -0.528 0.000 2.255 147 D HA 0.609 5.248 4.640 -0.002 0.000 0.249 147 D C -0.792 174.992 176.300 -0.859 0.000 1.078 147 D CA 0.393 54.092 54.000 -0.501 0.000 0.896 147 D CB 1.191 41.803 40.800 -0.313 0.000 1.194 147 D HN 0.255 nan 8.370 nan 0.000 0.429 148 F N -0.244 119.299 119.950 -0.679 0.000 2.577 148 F HA 0.653 5.179 4.527 -0.002 0.000 0.318 148 F C 0.772 176.275 175.800 -0.495 0.000 1.065 148 F CA -0.920 56.673 58.000 -0.677 0.000 0.929 148 F CB 2.578 40.944 39.000 -1.057 0.000 1.237 148 F HN 0.271 nan 8.300 nan 0.000 0.468 149 G N 1.777 110.619 108.800 0.070 0.000 2.704 149 G HA2 0.295 4.254 3.960 -0.002 0.000 0.280 149 G HA3 0.295 4.254 3.960 -0.002 0.000 0.280 149 G C -1.660 173.470 174.900 0.383 0.000 1.499 149 G CA -0.791 44.425 45.100 0.193 0.000 1.146 149 G HN 0.435 nan 8.290 nan 0.000 0.558 150 N N 0.777 119.727 118.700 0.416 0.000 2.529 150 N HA 0.312 5.051 4.740 -0.002 0.000 0.278 150 N C -0.139 175.570 175.510 0.333 0.000 1.146 150 N CA -0.201 53.113 53.050 0.440 0.000 0.980 150 N CB 2.558 41.297 38.487 0.420 0.000 1.124 150 N HN 0.170 nan 8.380 nan 0.000 0.458 151 V N 2.367 122.470 119.914 0.316 0.000 2.370 151 V HA 0.264 4.383 4.120 -0.002 0.000 0.279 151 V C 0.126 176.364 176.094 0.240 0.000 1.029 151 V CA -0.676 61.735 62.300 0.185 0.000 0.870 151 V CB 1.379 33.210 31.823 0.013 0.000 0.984 151 V HN 0.291 nan 8.190 nan 0.000 0.451 152 V N 4.485 124.504 119.914 0.175 0.000 2.378 152 V HA 0.758 4.877 4.120 -0.002 0.000 0.288 152 V C 0.291 176.475 176.094 0.150 0.000 1.016 152 V CA -0.513 61.884 62.300 0.163 0.000 0.840 152 V CB 1.517 33.440 31.823 0.167 0.000 0.994 152 V HN 0.937 nan 8.190 nan 0.000 0.431 153 A N 3.503 126.419 122.820 0.159 0.000 2.291 153 A HA 0.802 5.121 4.320 -0.002 0.000 0.311 153 A C 0.016 177.830 177.584 0.384 0.000 1.224 153 A CA -0.434 51.747 52.037 0.240 0.000 0.821 153 A CB 0.927 19.969 19.000 0.071 0.000 1.172 153 A HN 0.685 nan 8.150 nan 0.000 0.494 154 T N 3.633 118.416 114.554 0.382 0.000 2.815 154 T HA 0.292 4.641 4.350 -0.002 0.000 0.289 154 T C 1.129 175.862 174.700 0.054 0.000 1.000 154 T CA -0.333 61.858 62.100 0.151 0.000 0.958 154 T CB 1.238 70.108 68.868 0.003 0.000 0.944 154 T HN 0.594 nan 8.240 nan 0.000 0.442 155 L N 2.239 123.213 121.223 -0.415 0.000 1.994 155 L HA 0.121 4.460 4.340 -0.002 0.000 0.208 155 L C 0.538 177.173 176.870 -0.391 0.000 1.071 155 L CA 2.016 56.301 54.840 -0.924 0.000 0.745 155 L CB -0.019 41.200 42.059 -1.400 0.000 0.892 155 L HN 0.573 nan 8.230 nan 0.000 0.431 156 D N -1.406 118.851 120.400 -0.239 0.000 2.420 156 D HA 0.287 4.926 4.640 -0.002 0.000 0.255 156 D C -2.103 174.177 176.300 -0.034 0.000 1.185 156 D CA -2.313 51.619 54.000 -0.113 0.000 0.904 156 D CB 1.444 42.185 40.800 -0.098 0.000 1.102 156 D HN 0.028 nan 8.370 nan 0.000 0.534 157 P HA -0.061 nan 4.420 nan 0.000 0.230 157 P C 1.144 178.492 177.300 0.081 0.000 1.158 157 P CA 0.540 63.635 63.100 -0.008 0.000 0.769 157 P CB 0.055 31.656 31.700 -0.165 0.000 0.807 158 R N -0.691 119.833 120.500 0.040 0.000 2.240 158 R HA 0.275 4.614 4.340 -0.002 0.000 0.203 158 R C 0.820 177.157 176.300 0.063 0.000 1.011 158 R CA 0.137 56.259 56.100 0.035 0.000 1.007 158 R CB -0.606 29.692 30.300 -0.004 0.000 0.911 158 R HN -0.055 nan 8.270 nan 0.000 0.468 159 A N 1.120 123.997 122.820 0.095 0.000 2.445 159 A HA 0.456 4.775 4.320 -0.002 0.000 0.242 159 A C 1.402 179.099 177.584 0.188 0.000 1.075 159 A CA 0.350 52.445 52.037 0.097 0.000 0.777 159 A CB 0.522 19.565 19.000 0.073 0.000 1.013 159 A HN 0.422 nan 8.150 nan 0.000 0.493 160 A N 2.222 125.110 122.820 0.113 0.000 1.883 160 A HA 0.010 4.329 4.320 -0.002 0.000 0.217 160 A C 1.401 179.082 177.584 0.163 0.000 1.186 160 A CA 1.314 53.429 52.037 0.130 0.000 0.624 160 A CB -0.139 18.889 19.000 0.046 0.000 0.822 160 A HN 0.773 nan 8.150 nan 0.000 0.444 161 R N -2.074 118.454 120.500 0.047 0.000 2.831 161 R HA 0.550 4.889 4.340 -0.002 0.000 0.266 161 R C -1.592 174.647 176.300 -0.102 0.000 1.051 161 R CA -0.430 55.590 56.100 -0.134 0.000 0.943 161 R CB 1.378 31.627 30.300 -0.085 0.000 1.228 161 R HN 0.711 nan 8.270 nan 0.000 0.467 162 H N -1.692 117.379 119.070 0.001 0.000 3.046 162 H HA 0.408 4.963 4.556 -0.002 0.000 0.363 162 H C -1.067 174.232 175.328 -0.047 0.000 1.203 162 H CA -0.986 55.046 56.048 -0.026 0.000 1.169 162 H CB 0.764 30.491 29.762 -0.057 0.000 1.851 162 H HN 0.329 nan 8.280 nan 0.000 0.546 163 L N 1.791 123.044 121.223 0.050 0.000 2.410 163 L HA 0.375 4.714 4.340 -0.002 0.000 0.273 163 L C -0.441 176.373 176.870 -0.092 0.000 1.144 163 L CA 0.773 55.520 54.840 -0.155 0.000 0.863 163 L CB 0.547 42.346 42.059 -0.434 0.000 1.140 163 L HN 0.882 nan 8.230 nan 0.000 0.463 164 T N 6.950 121.418 114.554 -0.144 0.000 2.770 164 T HA 0.548 4.897 4.350 -0.002 0.000 0.283 164 T C -0.288 174.147 174.700 -0.442 0.000 0.988 164 T CA -0.364 61.588 62.100 -0.247 0.000 0.957 164 T CB 0.604 69.344 68.868 -0.214 0.000 0.930 164 T HN 0.455 nan 8.240 nan 0.000 0.443 165 L N 2.687 123.659 121.223 -0.418 0.000 2.317 165 L HA 0.892 5.231 4.340 -0.002 0.000 0.281 165 L C 0.149 176.674 176.870 -0.575 0.000 1.024 165 L CA -0.973 53.588 54.840 -0.465 0.000 0.810 165 L CB 1.400 43.262 42.059 -0.327 0.000 1.240 165 L HN 0.681 nan 8.230 nan 0.000 0.427 166 A N 2.041 124.496 122.820 -0.608 0.000 2.515 166 A HA 0.940 5.259 4.320 -0.002 0.000 0.296 166 A C -0.750 176.638 177.584 -0.326 0.000 1.094 166 A CA -0.507 51.198 52.037 -0.554 0.000 0.718 166 A CB 1.894 20.448 19.000 -0.742 0.000 1.307 166 A HN 0.986 nan 8.150 nan 0.000 0.408 167 C N -0.794 118.377 119.300 -0.216 0.000 3.259 167 C HA 0.862 5.321 4.460 -0.002 0.000 0.344 167 C C -0.837 174.228 174.990 0.125 0.000 1.401 167 C CA -0.682 58.312 59.018 -0.040 0.000 1.219 167 C CB 0.513 28.192 27.740 -0.100 0.000 1.521 167 C HN 1.585 nan 8.230 nan 0.000 0.455 168 H N -0.789 118.364 119.070 0.139 0.000 2.492 168 H HA 0.668 5.223 4.556 -0.002 0.000 0.345 168 H C -0.130 175.341 175.328 0.237 0.000 1.136 168 H CA -0.304 55.854 56.048 0.184 0.000 1.202 168 H CB 0.935 30.785 29.762 0.148 0.000 1.524 168 H HN 0.901 nan 8.280 nan 0.000 0.506 169 Y N 0.935 121.364 120.300 0.215 0.000 2.458 169 Y HA 0.177 4.726 4.550 -0.002 0.000 0.254 169 Y C -0.144 175.854 175.900 0.164 0.000 1.120 169 Y CA -0.700 57.482 58.100 0.136 0.000 1.282 169 Y CB 0.031 38.590 38.460 0.164 0.000 1.109 169 Y HN 0.659 nan 8.280 nan 0.000 0.526 170 D N 2.122 122.447 120.400 -0.125 0.000 2.368 170 D HA 0.156 4.795 4.640 -0.002 0.000 0.240 170 D C -0.078 176.359 176.300 0.228 0.000 1.169 170 D CA 0.285 54.281 54.000 -0.006 0.000 0.906 170 D CB 1.601 42.392 40.800 -0.015 0.000 1.187 170 D HN 0.333 nan 8.370 nan 0.000 0.435 171 S N -0.659 115.156 115.700 0.191 0.000 2.578 171 S HA 0.367 4.836 4.470 -0.002 0.000 0.301 171 S C -0.164 174.596 174.600 0.266 0.000 1.091 171 S CA -1.145 57.239 58.200 0.307 0.000 1.032 171 S CB 2.045 65.401 63.200 0.260 0.000 1.064 171 S HN 0.582 nan 8.310 nan 0.000 0.508 172 K N 1.107 121.690 120.400 0.305 0.000 2.368 172 K HA 0.237 4.556 4.320 -0.002 0.000 0.282 172 K C -0.576 176.012 176.600 -0.021 0.000 1.035 172 K CA -0.673 55.578 56.287 -0.059 0.000 0.973 172 K CB 0.256 32.431 32.500 -0.542 0.000 0.957 172 K HN 0.620 nan 8.250 nan 0.000 0.474 173 L N 5.565 126.709 121.223 -0.131 0.000 2.360 173 L HA 0.289 4.628 4.340 -0.002 0.000 0.276 173 L C -1.286 175.424 176.870 -0.268 0.000 1.121 173 L CA 0.625 55.415 54.840 -0.083 0.000 0.845 173 L CB -0.022 41.981 42.059 -0.094 0.000 1.143 173 L HN 0.535 nan 8.230 nan 0.000 0.452 174 F N 4.753 124.637 119.950 -0.110 0.000 2.541 174 F HA 0.620 5.146 4.527 -0.002 0.000 0.331 174 F C -1.668 174.094 175.800 -0.063 0.000 1.057 174 F CA -1.833 56.101 58.000 -0.110 0.000 0.975 174 F CB 0.740 39.678 39.000 -0.103 0.000 1.246 174 F HN 0.455 nan 8.300 nan 0.000 0.484 175 P HA 0.161 nan 4.420 nan 0.000 0.269 175 P C -2.622 174.718 177.300 0.065 0.000 1.215 175 P CA -0.860 62.276 63.100 0.059 0.000 0.780 175 P CB -0.040 31.691 31.700 0.051 0.000 0.898 176 P HA 0.108 nan 4.420 nan 0.000 0.268 176 P C 0.876 178.190 177.300 0.022 0.000 1.205 176 P CA 0.969 64.081 63.100 0.020 0.000 0.771 176 P CB 0.220 31.921 31.700 0.002 0.000 0.858 177 G N 1.135 109.946 108.800 0.018 0.000 2.176 177 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.253 177 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.253 177 G C 0.421 175.331 174.900 0.017 0.000 0.979 177 G CA 0.040 45.148 45.100 0.013 0.000 0.641 177 G HN 0.574 nan 8.290 nan 0.000 0.530 178 S N 0.535 116.252 115.700 0.028 0.000 2.617 178 S HA 0.540 5.009 4.470 -0.002 0.000 0.269 178 S C 0.760 175.353 174.600 -0.012 0.000 1.292 178 S CA 0.223 58.432 58.200 0.015 0.000 1.010 178 S CB 1.035 64.264 63.200 0.049 0.000 0.944 178 S HN 0.439 nan 8.310 nan 0.000 0.536 179 T N 4.589 119.119 114.554 -0.039 0.000 2.793 179 T HA 0.155 4.504 4.350 -0.002 0.000 0.289 179 T C -2.277 172.382 174.700 -0.068 0.000 0.956 179 T CA -0.600 61.469 62.100 -0.050 0.000 1.177 179 T CB -0.268 68.564 68.868 -0.061 0.000 0.897 179 T HN 0.325 nan 8.240 nan 0.000 0.533 180 P HA 0.088 nan 4.420 nan 0.000 0.264 180 P C -0.697 176.589 177.300 -0.023 0.000 1.183 180 P CA -0.243 62.849 63.100 -0.013 0.000 0.763 180 P CB 0.216 31.908 31.700 -0.013 0.000 0.807 181 F N 4.715 124.570 119.950 -0.159 0.000 2.405 181 F HA 0.288 4.814 4.527 -0.002 0.000 0.355 181 F C 0.876 176.643 175.800 -0.054 0.000 1.121 181 F CA -0.391 57.503 58.000 -0.176 0.000 1.112 181 F CB 0.892 39.730 39.000 -0.270 0.000 1.126 181 F HN 0.140 nan 8.300 nan 0.000 0.481 182 V N 3.087 122.617 119.914 -0.640 0.000 3.477 182 V HA 0.405 4.524 4.120 -0.002 0.000 0.297 182 V C 0.912 176.633 176.094 -0.622 0.000 1.433 182 V CA 0.167 62.198 62.300 -0.449 0.000 1.052 182 V CB -0.239 31.427 31.823 -0.262 0.000 0.895 182 V HN 1.304 nan 8.190 nan 0.000 0.438 183 G N 1.211 109.244 108.800 -1.278 0.000 2.370 183 G HA2 -0.144 3.815 3.960 -0.002 0.000 0.293 183 G HA3 -0.144 3.815 3.960 -0.002 0.000 0.293 183 G C 0.953 175.685 174.900 -0.280 0.000 0.992 183 G CA 0.660 45.348 45.100 -0.686 0.000 1.247 183 G HN 1.416 nan 8.290 nan 0.000 0.505 184 A N 0.443 123.106 122.820 -0.261 0.000 1.877 184 A HA 0.057 4.376 4.320 -0.002 0.000 0.216 184 A C 2.670 180.195 177.584 -0.098 0.000 1.186 184 A CA 2.717 54.655 52.037 -0.166 0.000 0.620 184 A CB -0.654 18.263 19.000 -0.139 0.000 0.822 184 A HN 1.728 nan 8.150 nan 0.000 0.443 185 T N -3.508 111.028 114.554 -0.030 0.000 3.055 185 T HA 0.030 4.379 4.350 -0.002 0.000 0.265 185 T C 0.363 175.092 174.700 0.049 0.000 1.111 185 T CA 1.192 63.305 62.100 0.022 0.000 1.118 185 T CB -0.033 68.882 68.868 0.079 0.000 0.909 185 T HN 0.278 nan 8.240 nan 0.000 0.501 186 D N 0.486 120.927 120.400 0.068 0.000 2.552 186 D HA 0.354 4.993 4.640 -0.002 0.000 0.285 186 D C -0.768 175.585 176.300 0.087 0.000 1.206 186 D CA -0.513 53.599 54.000 0.186 0.000 0.826 186 D CB 0.407 41.436 40.800 0.382 0.000 1.179 186 D HN 0.092 nan 8.370 nan 0.000 0.508 187 S N 0.558 116.125 115.700 -0.220 0.000 2.665 187 S HA 0.379 4.848 4.470 -0.002 0.000 0.235 187 S C 1.220 175.736 174.600 -0.139 0.000 1.084 187 S CA 0.030 58.101 58.200 -0.214 0.000 1.151 187 S CB 0.960 63.937 63.200 -0.372 0.000 1.151 187 S HN 0.446 nan 8.310 nan 0.000 0.461 188 A N 0.833 123.588 122.820 -0.109 0.000 1.902 188 A HA -0.019 4.300 4.320 -0.002 0.000 0.217 188 A C 2.031 179.559 177.584 -0.094 0.000 1.181 188 A CA 1.628 53.609 52.037 -0.094 0.000 0.623 188 A CB -0.652 18.267 19.000 -0.135 0.000 0.818 188 A HN 0.426 nan 8.150 nan 0.000 0.443 189 V N 0.487 120.333 119.914 -0.113 0.000 2.295 189 V HA -0.167 3.952 4.120 -0.002 0.000 0.246 189 V C -0.070 175.988 176.094 -0.060 0.000 1.049 189 V CA 2.564 64.796 62.300 -0.113 0.000 1.024 189 V CB -1.468 30.288 31.823 -0.111 0.000 0.648 189 V HN 0.354 nan 8.190 nan 0.000 0.447 190 P HA -0.162 nan 4.420 nan 0.000 0.216 190 P C 1.865 179.152 177.300 -0.021 0.000 1.157 190 P CA 1.882 64.955 63.100 -0.045 0.000 0.880 190 P CB -0.210 31.461 31.700 -0.048 0.000 0.791 191 C N -0.748 118.573 119.300 0.036 0.000 2.413 191 C HA -0.095 4.364 4.460 -0.002 0.000 0.276 191 C C 2.916 177.995 174.990 0.150 0.000 1.236 191 C CA 1.338 60.473 59.018 0.195 0.000 1.735 191 C CB -1.847 26.030 27.740 0.228 0.000 2.031 191 C HN 0.237 nan 8.230 nan 0.000 0.474 192 A N 0.149 123.004 122.820 0.060 0.000 1.933 192 A HA -0.095 4.224 4.320 -0.002 0.000 0.218 192 A C 2.106 179.716 177.584 0.043 0.000 1.175 192 A CA 1.420 53.495 52.037 0.063 0.000 0.628 192 A CB -0.604 18.410 19.000 0.024 0.000 0.814 192 A HN 0.627 nan 8.150 nan 0.000 0.444 193 L N -0.546 120.687 121.223 0.017 0.000 2.042 193 L HA -0.203 4.136 4.340 -0.002 0.000 0.210 193 L C 2.556 179.415 176.870 -0.019 0.000 1.076 193 L CA 1.150 55.998 54.840 0.013 0.000 0.749 193 L CB -0.526 41.527 42.059 -0.010 0.000 0.893 193 L HN 0.392 nan 8.230 nan 0.000 0.432 194 L N -0.709 120.490 121.223 -0.041 0.000 2.046 194 L HA -0.232 4.107 4.340 -0.002 0.000 0.208 194 L C 2.523 179.330 176.870 -0.105 0.000 1.077 194 L CA 1.193 55.986 54.840 -0.078 0.000 0.747 194 L CB -0.514 41.455 42.059 -0.151 0.000 0.896 194 L HN 0.294 nan 8.230 nan 0.000 0.432 195 L N -0.304 120.818 121.223 -0.168 0.000 2.046 195 L HA -0.219 4.120 4.340 -0.002 0.000 0.208 195 L C 2.649 179.181 176.870 -0.564 0.000 1.077 195 L CA 1.207 55.731 54.840 -0.527 0.000 0.747 195 L CB -0.466 41.043 42.059 -0.916 0.000 0.896 195 L HN 0.252 nan 8.230 nan 0.000 0.432 196 E N 0.797 120.841 120.200 -0.260 0.000 2.077 196 E HA -0.188 4.161 4.350 -0.002 0.000 0.193 196 E C 2.163 178.788 176.600 0.043 0.000 0.989 196 E CA 1.300 57.738 56.400 0.064 0.000 0.800 196 E CB -0.269 29.573 29.700 0.237 0.000 0.746 196 E HN 0.362 nan 8.360 nan 0.000 0.452 197 L N -0.055 121.175 121.223 0.010 0.000 2.017 197 L HA -0.158 4.181 4.340 -0.002 0.000 0.208 197 L C 2.557 179.453 176.870 0.043 0.000 1.073 197 L CA 1.293 56.156 54.840 0.038 0.000 0.745 197 L CB -0.651 41.425 42.059 0.027 0.000 0.894 197 L HN 0.230 nan 8.230 nan 0.000 0.432 198 A N -0.558 122.252 122.820 -0.017 0.000 1.933 198 A HA -0.272 4.047 4.320 -0.002 0.000 0.218 198 A C 2.205 179.819 177.584 0.049 0.000 1.175 198 A CA 1.913 53.966 52.037 0.028 0.000 0.628 198 A CB -0.462 18.410 19.000 -0.212 0.000 0.814 198 A HN 0.419 nan 8.150 nan 0.000 0.444 199 Q N -0.192 119.604 119.800 -0.007 0.000 2.049 199 Q HA 0.077 4.416 4.340 -0.002 0.000 0.198 199 Q C 2.060 178.119 176.000 0.099 0.000 0.971 199 Q CA 2.104 57.946 55.803 0.065 0.000 0.833 199 Q CB -0.634 28.189 28.738 0.142 0.000 0.896 199 Q HN 0.500 nan 8.270 nan 0.000 0.434 200 A N -0.007 122.875 122.820 0.103 0.000 1.972 200 A HA -0.070 4.249 4.320 -0.002 0.000 0.219 200 A C 1.703 179.340 177.584 0.087 0.000 1.169 200 A CA 1.315 53.410 52.037 0.097 0.000 0.635 200 A CB -0.480 18.581 19.000 0.100 0.000 0.810 200 A HN 0.431 nan 8.150 nan 0.000 0.446 201 L N -0.604 120.676 121.223 0.094 0.000 2.741 201 L HA 0.089 4.428 4.340 -0.002 0.000 0.237 201 L C 1.461 178.394 176.870 0.104 0.000 1.178 201 L CA 0.209 55.104 54.840 0.092 0.000 0.973 201 L CB 0.033 42.149 42.059 0.095 0.000 1.255 201 L HN 0.345 nan 8.230 nan 0.000 0.498 202 D N 0.793 121.262 120.400 0.114 0.000 2.123 202 D HA -0.204 4.435 4.640 -0.002 0.000 0.196 202 D C 2.162 178.516 176.300 0.090 0.000 0.992 202 D CA 1.537 55.617 54.000 0.134 0.000 0.833 202 D CB 0.195 41.071 40.800 0.126 0.000 0.954 202 D HN 0.266 nan 8.370 nan 0.000 0.455 203 L N -0.142 121.121 121.223 0.067 0.000 2.046 203 L HA -0.121 4.218 4.340 -0.002 0.000 0.208 203 L C 2.396 179.286 176.870 0.034 0.000 1.077 203 L CA 1.219 56.086 54.840 0.046 0.000 0.747 203 L CB -0.462 41.620 42.059 0.038 0.000 0.896 203 L HN 0.029 nan 8.230 nan 0.000 0.432 204 E N 0.377 120.600 120.200 0.038 0.000 2.072 204 E HA -0.158 4.191 4.350 -0.002 0.000 0.191 204 E C 2.273 178.881 176.600 0.014 0.000 0.985 204 E CA 0.946 57.362 56.400 0.026 0.000 0.801 204 E CB -0.242 29.477 29.700 0.032 0.000 0.750 204 E HN 0.353 nan 8.360 nan 0.000 0.452 205 L N 0.223 121.460 121.223 0.024 0.000 2.046 205 L HA -0.172 4.167 4.340 -0.002 0.000 0.208 205 L C 2.501 179.337 176.870 -0.057 0.000 1.077 205 L CA 1.153 55.981 54.840 -0.019 0.000 0.747 205 L CB -0.439 41.631 42.059 0.018 0.000 0.896 205 L HN 0.154 nan 8.230 nan 0.000 0.432 206 S N -0.152 115.536 115.700 -0.020 0.000 2.368 206 S HA -0.199 4.270 4.470 -0.002 0.000 0.225 206 S C 2.146 176.729 174.600 -0.029 0.000 1.030 206 S CA 1.366 59.549 58.200 -0.029 0.000 0.999 206 S CB -0.060 63.144 63.200 0.007 0.000 0.844 206 S HN 0.306 nan 8.310 nan 0.000 0.459 207 R N 0.426 120.917 120.500 -0.014 0.000 2.092 207 R HA 0.065 4.404 4.340 -0.002 0.000 0.231 207 R C 2.617 178.903 176.300 -0.022 0.000 1.119 207 R CA 1.218 57.310 56.100 -0.013 0.000 0.970 207 R CB -0.512 29.786 30.300 -0.003 0.000 0.864 207 R HN 0.480 nan 8.270 nan 0.000 0.440 208 A N 1.291 124.094 122.820 -0.029 0.000 1.902 208 A HA -0.229 4.090 4.320 -0.002 0.000 0.217 208 A C 2.025 179.579 177.584 -0.049 0.000 1.181 208 A CA 1.591 53.608 52.037 -0.034 0.000 0.623 208 A CB -0.386 18.592 19.000 -0.036 0.000 0.818 208 A HN 0.249 nan 8.150 nan 0.000 0.443 209 K N -0.055 120.300 120.400 -0.074 0.000 2.057 209 K HA -0.159 4.160 4.320 -0.002 0.000 0.207 209 K C 1.965 178.534 176.600 -0.052 0.000 1.049 209 K CA 1.691 57.928 56.287 -0.083 0.000 0.931 209 K CB -0.182 32.242 32.500 -0.127 0.000 0.714 209 K HN 0.423 nan 8.250 nan 0.000 0.440 210 K N 0.331 120.707 120.400 -0.040 0.000 2.147 210 K HA -0.146 4.173 4.320 -0.002 0.000 0.205 210 K C 1.851 178.439 176.600 -0.020 0.000 1.049 210 K CA 1.372 57.644 56.287 -0.025 0.000 0.936 210 K CB 0.041 32.531 32.500 -0.018 0.000 0.722 210 K HN 0.328 nan 8.250 nan 0.000 0.446 211 Q N -0.167 119.621 119.800 -0.021 0.000 2.415 211 Q HA 0.140 4.479 4.340 -0.002 0.000 0.206 211 Q C 0.095 176.085 176.000 -0.017 0.000 0.946 211 Q CA 0.233 56.026 55.803 -0.016 0.000 0.951 211 Q CB 0.384 29.114 28.738 -0.014 0.000 1.026 211 Q HN 0.309 nan 8.270 nan 0.000 0.510 212 A N 0.456 123.263 122.820 -0.022 0.000 2.687 212 A HA -0.183 4.136 4.320 -0.002 0.000 0.299 212 A C 0.549 178.123 177.584 -0.016 0.000 1.497 212 A CA 0.329 52.354 52.037 -0.019 0.000 0.751 212 A CB -1.959 17.032 19.000 -0.015 0.000 1.048 212 A HN 0.530 nan 8.150 nan 0.000 0.464 213 A N 0.649 123.458 122.820 -0.019 0.000 2.531 213 A HA 0.466 4.785 4.320 -0.002 0.000 0.236 213 A C 0.063 177.644 177.584 -0.004 0.000 1.062 213 A CA -0.115 51.914 52.037 -0.013 0.000 0.760 213 A CB 0.094 19.084 19.000 -0.017 0.000 0.995 213 A HN 0.647 nan 8.150 nan 0.000 0.501 214 P HA 0.081 nan 4.420 nan 0.000 0.245 214 P C -0.257 177.058 177.300 0.025 0.000 1.206 214 P CA 0.546 63.653 63.100 0.012 0.000 0.781 214 P CB 0.139 31.844 31.700 0.008 0.000 0.994 215 V N 0.067 119.997 119.914 0.027 0.000 2.407 215 V HA 0.314 4.433 4.120 -0.002 0.000 0.291 215 V C 0.513 176.635 176.094 0.047 0.000 1.018 215 V CA -0.294 62.038 62.300 0.052 0.000 0.842 215 V CB 1.529 33.397 31.823 0.076 0.000 0.996 215 V HN -0.005 nan 8.190 nan 0.000 0.426 216 T N 4.082 118.669 114.554 0.056 0.000 2.893 216 T HA 0.744 5.093 4.350 -0.002 0.000 0.281 216 T C -1.017 173.688 174.700 0.008 0.000 1.027 216 T CA -0.417 61.680 62.100 -0.004 0.000 0.953 216 T CB 1.372 70.213 68.868 -0.044 0.000 1.434 216 T HN 0.388 nan 8.240 nan 0.000 0.597 217 L N 1.833 122.997 121.223 -0.099 0.000 2.346 217 L HA 0.639 4.978 4.340 -0.002 0.000 0.274 217 L C -0.725 176.106 176.870 -0.064 0.000 1.007 217 L CA -0.352 54.452 54.840 -0.059 0.000 0.818 217 L CB 1.671 43.719 42.059 -0.019 0.000 1.284 217 L HN 0.715 nan 8.230 nan 0.000 0.424 218 Q N 4.086 123.865 119.800 -0.035 0.000 2.347 218 Q HA 0.661 5.000 4.340 -0.002 0.000 0.271 218 Q C -2.090 173.887 176.000 -0.038 0.000 1.064 218 Q CA -0.687 55.079 55.803 -0.061 0.000 0.800 218 Q CB 1.874 30.338 28.738 -0.456 0.000 1.304 218 Q HN 0.743 nan 8.270 nan 0.000 0.438 219 L N 4.652 125.879 121.223 0.007 0.000 2.333 219 L HA 0.544 4.883 4.340 -0.002 0.000 0.280 219 L C -0.919 175.801 176.870 -0.250 0.000 1.004 219 L CA -0.762 53.946 54.840 -0.221 0.000 0.820 219 L CB 1.496 43.418 42.059 -0.229 0.000 1.247 219 L HN 0.519 nan 8.230 nan 0.000 0.416 220 L N 3.584 124.553 121.223 -0.422 0.000 2.313 220 L HA 0.505 4.844 4.340 -0.002 0.000 0.283 220 L C -1.096 175.534 176.870 -0.399 0.000 1.013 220 L CA -0.301 54.393 54.840 -0.243 0.000 0.816 220 L CB 1.464 43.416 42.059 -0.178 0.000 1.236 220 L HN 0.424 nan 8.230 nan 0.000 0.419 221 F N 4.060 124.052 119.950 0.070 0.000 2.325 221 F HA 0.446 4.972 4.527 -0.001 0.000 0.369 221 F C 0.042 176.073 175.800 0.384 0.000 1.095 221 F CA -0.488 57.621 58.000 0.181 0.000 1.082 221 F CB 0.951 39.993 39.000 0.070 0.000 1.289 221 F HN 0.229 nan 8.300 nan 0.000 0.462 222 L N 2.729 124.220 121.223 0.447 0.000 2.350 222 L HA 0.357 4.696 4.340 -0.002 0.000 0.275 222 L C 0.111 177.150 176.870 0.282 0.000 1.099 222 L CA -0.421 54.654 54.840 0.391 0.000 0.808 222 L CB 0.678 42.932 42.059 0.324 0.000 1.149 222 L HN 0.439 nan 8.230 nan 0.000 0.442 223 D N 1.065 121.590 120.400 0.210 0.000 2.340 223 D HA 0.378 5.017 4.640 -0.002 0.000 0.251 223 D C 0.849 177.250 176.300 0.170 0.000 1.080 223 D CA 0.498 54.475 54.000 -0.039 0.000 0.971 223 D CB 1.629 42.472 40.800 0.072 0.000 1.137 223 D HN 0.681 nan 8.370 nan 0.000 0.475 224 G N 1.926 110.848 108.800 0.203 0.000 2.249 224 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.273 224 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.273 224 G C 0.942 175.978 174.900 0.227 0.000 1.036 224 G CA 0.799 46.105 45.100 0.343 0.000 0.824 224 G HN 0.588 nan 8.290 nan 0.000 0.504 225 E N 0.026 120.272 120.200 0.077 0.000 2.077 225 E HA -0.096 4.253 4.350 -0.002 0.000 0.193 225 E C 0.977 177.554 176.600 -0.039 0.000 0.989 225 E CA 0.927 57.303 56.400 -0.040 0.000 0.800 225 E CB 0.041 29.565 29.700 -0.294 0.000 0.746 225 E HN 0.672 nan 8.360 nan 0.000 0.452 226 E N 0.448 120.621 120.200 -0.045 0.000 2.366 226 E HA 0.298 4.647 4.350 -0.002 0.000 0.266 226 E C -0.388 176.262 176.600 0.083 0.000 1.051 226 E CA -0.115 56.272 56.400 -0.021 0.000 0.884 226 E CB 1.152 30.815 29.700 -0.061 0.000 1.006 226 E HN 0.210 nan 8.360 nan 0.000 0.417 227 A N 2.671 125.517 122.820 0.044 0.000 2.498 227 A HA 0.076 4.395 4.320 -0.002 0.000 0.239 227 A C 1.147 178.765 177.584 0.056 0.000 1.068 227 A CA -0.044 52.050 52.037 0.095 0.000 0.766 227 A CB 0.134 19.161 19.000 0.045 0.000 1.003 227 A HN 0.674 nan 8.150 nan 0.000 0.497 228 L N 0.748 122.051 121.223 0.133 0.000 2.209 228 L HA 0.048 4.386 4.340 -0.002 0.000 0.207 228 L C 1.356 178.207 176.870 -0.032 0.000 1.094 228 L CA 1.030 55.887 54.840 0.029 0.000 0.790 228 L CB -0.047 42.036 42.059 0.040 0.000 0.932 228 L HN 0.605 nan 8.230 nan 0.000 0.447 229 K N -0.428 119.997 120.400 0.041 0.000 2.609 229 K HA 0.173 4.492 4.320 -0.002 0.000 0.195 229 K C -0.412 176.297 176.600 0.180 0.000 1.144 229 K CA -0.033 56.282 56.287 0.047 0.000 1.084 229 K CB 0.866 33.354 32.500 -0.021 0.000 0.877 229 K HN 0.073 nan 8.250 nan 0.000 0.540 230 E N 0.224 120.491 120.200 0.113 0.000 2.328 230 E HA -0.244 4.105 4.350 -0.002 0.000 0.233 230 E C -0.766 175.954 176.600 0.200 0.000 1.219 230 E CA 0.372 56.840 56.400 0.115 0.000 0.717 230 E CB -0.941 28.789 29.700 0.050 0.000 1.210 230 E HN 0.394 nan 8.360 nan 0.000 0.381 231 W N 1.395 122.694 121.300 -0.001 0.000 1.789 231 W HA 0.365 5.024 4.660 -0.002 0.000 0.333 231 W C 0.796 177.318 176.519 0.006 0.000 0.724 231 W CA 0.822 58.171 57.345 0.006 0.000 2.024 231 W CB -0.029 29.441 29.460 0.018 0.000 2.064 231 W HN 0.440 nan 8.180 nan 0.000 0.390 232 G N 2.878 111.613 108.800 -0.109 0.000 2.796 232 G HA2 -0.273 3.686 3.960 -0.002 0.000 0.571 232 G HA3 -0.273 3.686 3.960 -0.002 0.000 0.571 232 G C -1.773 173.099 174.900 -0.046 0.000 1.370 232 G CA -0.559 44.470 45.100 -0.117 0.000 0.856 232 G HN 0.095 nan 8.290 nan 0.000 0.538 233 P HA 0.070 nan 4.420 nan 0.000 0.223 233 P C 1.322 178.570 177.300 -0.087 0.000 1.151 233 P CA 1.081 64.146 63.100 -0.059 0.000 0.787 233 P CB 0.121 31.787 31.700 -0.057 0.000 0.788 234 K N -0.361 119.992 120.400 -0.078 0.000 2.404 234 K HA 0.041 4.360 4.320 -0.002 0.000 0.194 234 K C 0.278 176.762 176.600 -0.194 0.000 1.023 234 K CA 0.270 56.481 56.287 -0.126 0.000 1.094 234 K CB -0.235 32.230 32.500 -0.057 0.000 0.841 234 K HN 0.107 nan 8.250 nan 0.000 0.523 235 D N 1.936 122.284 120.400 -0.087 0.000 2.639 235 D HA 0.100 4.739 4.640 -0.002 0.000 0.233 235 D C -0.898 175.327 176.300 -0.125 0.000 1.161 235 D CA -0.129 53.861 54.000 -0.017 0.000 1.003 235 D CB -0.073 40.854 40.800 0.212 0.000 1.034 235 D HN 0.091 nan 8.370 nan 0.000 0.514 236 S N 0.520 115.922 115.700 -0.496 0.000 2.686 236 S HA 0.249 4.718 4.470 -0.002 0.000 0.273 236 S C -0.138 174.199 174.600 -0.440 0.000 1.060 236 S CA -0.966 57.066 58.200 -0.279 0.000 0.845 236 S CB 0.151 63.281 63.200 -0.117 0.000 1.086 236 S HN 0.307 nan 8.310 nan 0.000 0.461 237 L N 0.404 121.523 121.223 -0.173 0.000 3.737 237 L HA -0.276 4.063 4.340 -0.002 0.000 0.418 237 L C 0.754 177.536 176.870 -0.146 0.000 1.216 237 L CA 0.598 55.371 54.840 -0.111 0.000 0.915 237 L CB -2.384 39.606 42.059 -0.115 0.000 1.834 237 L HN 0.846 nan 8.230 nan 0.000 0.943 238 Y N 0.236 120.449 120.300 -0.145 0.000 2.114 238 Y HA -0.166 4.383 4.550 -0.002 0.000 0.284 238 Y C 2.452 178.319 175.900 -0.055 0.000 1.143 238 Y CA 1.997 59.934 58.100 -0.271 0.000 1.135 238 Y CB -0.424 37.478 38.460 -0.930 0.000 0.980 238 Y HN 0.377 nan 8.280 nan 0.000 0.499 239 G N -0.582 108.351 108.800 0.221 0.000 2.404 239 G HA2 -0.268 3.691 3.960 -0.002 0.000 0.215 239 G HA3 -0.268 3.691 3.960 -0.002 0.000 0.215 239 G C 1.843 176.897 174.900 0.258 0.000 1.174 239 G CA 1.342 46.662 45.100 0.366 0.000 0.780 239 G HN 0.479 nan 8.290 nan 0.000 0.537 240 S N 0.616 116.439 115.700 0.205 0.000 2.383 240 S HA -0.041 4.428 4.470 -0.002 0.000 0.227 240 S C 2.238 176.814 174.600 -0.039 0.000 1.026 240 S CA 1.022 59.350 58.200 0.214 0.000 0.981 240 S CB -0.336 63.034 63.200 0.283 0.000 0.818 240 S HN 0.413 nan 8.310 nan 0.000 0.472 241 R N 0.300 120.742 120.500 -0.096 0.000 2.081 241 R HA -0.095 4.244 4.340 -0.002 0.000 0.235 241 R C 2.607 178.767 176.300 -0.233 0.000 1.131 241 R CA 1.609 57.588 56.100 -0.202 0.000 0.960 241 R CB -0.667 29.525 30.300 -0.180 0.000 0.856 241 R HN 0.614 nan 8.270 nan 0.000 0.436 242 H N 0.632 119.506 119.070 -0.326 0.000 2.326 242 H HA -0.108 4.447 4.556 -0.002 0.000 0.301 242 H C 2.024 177.170 175.328 -0.303 0.000 1.081 242 H CA 1.509 57.260 56.048 -0.495 0.000 1.334 242 H CB 0.121 29.161 29.762 -1.203 0.000 1.385 242 H HN 0.088 nan 8.280 nan 0.000 0.504 243 L N 1.137 122.329 121.223 -0.051 0.000 2.093 243 L HA -0.024 4.315 4.340 -0.002 0.000 0.208 243 L C 2.690 179.509 176.870 -0.086 0.000 1.085 243 L CA 1.887 56.762 54.840 0.057 0.000 0.755 243 L CB -1.074 41.173 42.059 0.314 0.000 0.904 243 L HN 0.293 nan 8.230 nan 0.000 0.435 244 A N -1.109 121.486 122.820 -0.375 0.000 1.902 244 A HA -0.254 4.065 4.320 -0.002 0.000 0.217 244 A C 2.258 179.623 177.584 -0.364 0.000 1.181 244 A CA 1.657 53.303 52.037 -0.653 0.000 0.623 244 A CB -0.680 17.593 19.000 -1.213 0.000 0.818 244 A HN 0.534 nan 8.150 nan 0.000 0.443 245 Q N -0.498 119.087 119.800 -0.358 0.000 2.084 245 Q HA -0.135 4.204 4.340 -0.002 0.000 0.202 245 Q C 1.869 177.712 176.000 -0.263 0.000 0.978 245 Q CA 1.780 57.403 55.803 -0.300 0.000 0.844 245 Q CB -0.611 27.927 28.738 -0.333 0.000 0.898 245 Q HN 0.513 nan 8.270 nan 0.000 0.426 246 L N -0.345 120.689 121.223 -0.314 0.000 2.017 246 L HA -0.094 4.245 4.340 -0.002 0.000 0.208 246 L C 2.166 178.991 176.870 -0.075 0.000 1.073 246 L CA 1.925 56.643 54.840 -0.203 0.000 0.745 246 L CB -0.540 41.407 42.059 -0.186 0.000 0.894 246 L HN 0.317 nan 8.230 nan 0.000 0.432 247 M N -0.865 118.716 119.600 -0.032 0.000 2.213 247 M HA -0.230 4.249 4.480 -0.002 0.000 0.263 247 M C 2.149 178.453 176.300 0.008 0.000 1.062 247 M CA 1.935 57.256 55.300 0.036 0.000 1.105 247 M CB -0.486 32.189 32.600 0.124 0.000 1.385 247 M HN 0.422 nan 8.290 nan 0.000 0.417 248 E N 0.237 120.411 120.200 -0.044 0.000 2.268 248 E HA -0.163 4.186 4.350 -0.002 0.000 0.195 248 E C 1.671 178.252 176.600 -0.031 0.000 0.995 248 E CA 1.462 57.836 56.400 -0.044 0.000 0.836 248 E CB 0.134 29.782 29.700 -0.086 0.000 0.763 248 E HN 0.489 nan 8.360 nan 0.000 0.491 249 S N -0.375 115.302 115.700 -0.037 0.000 2.575 249 S HA 0.168 4.637 4.470 -0.002 0.000 0.215 249 S C 0.677 175.279 174.600 0.004 0.000 0.966 249 S CA -0.454 57.731 58.200 -0.024 0.000 0.911 249 S CB -0.014 63.161 63.200 -0.043 0.000 0.780 249 S HN 0.148 nan 8.310 nan 0.000 0.514 250 I N 3.147 123.730 120.570 0.022 0.000 2.339 250 I HA 0.428 4.597 4.170 -0.002 0.000 0.290 250 I C -2.614 173.543 176.117 0.067 0.000 0.994 250 I CA -2.877 58.451 61.300 0.047 0.000 1.191 250 I CB 1.887 39.924 38.000 0.061 0.000 1.343 250 I HN -0.015 nan 8.210 nan 0.000 0.458 251 P HA 0.149 nan 4.420 nan 0.000 0.272 251 P C -1.165 176.215 177.300 0.134 0.000 1.223 251 P CA 0.126 63.269 63.100 0.072 0.000 0.784 251 P CB 0.547 32.269 31.700 0.038 0.000 0.923 252 H N -0.460 118.619 119.070 0.014 0.000 3.012 252 H HA 0.559 5.114 4.556 -0.002 0.000 0.367 252 H C -1.248 174.084 175.328 0.006 0.000 1.211 252 H CA -0.591 55.466 56.048 0.015 0.000 1.139 252 H CB 1.680 31.459 29.762 0.028 0.000 1.838 252 H HN 0.194 nan 8.280 nan 0.000 0.550 253 S N 3.349 118.652 115.700 -0.661 0.000 2.433 253 S HA 0.294 4.763 4.470 -0.002 0.000 0.310 253 S C -1.829 172.579 174.600 -0.320 0.000 1.097 253 S CA -1.562 56.423 58.200 -0.358 0.000 1.103 253 S CB 0.982 64.016 63.200 -0.277 0.000 0.992 253 S HN 0.678 nan 8.310 nan 0.000 0.469 254 P HA 0.191 nan 4.420 nan 0.000 0.227 254 P C 1.154 178.456 177.300 0.004 0.000 1.161 254 P CA 0.999 64.073 63.100 -0.043 0.000 0.788 254 P CB -0.347 31.345 31.700 -0.015 0.000 0.822 255 G N 1.735 110.582 108.800 0.078 0.000 2.556 255 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.283 255 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.283 255 G C -1.585 173.349 174.900 0.057 0.000 1.177 255 G CA 0.627 45.794 45.100 0.111 0.000 0.978 255 G HN 0.223 nan 8.290 nan 0.000 0.554 256 P HA 0.182 nan 4.420 nan 0.000 0.245 256 P C 0.841 178.179 177.300 0.064 0.000 1.203 256 P CA 2.061 65.185 63.100 0.041 0.000 0.792 256 P CB 0.266 31.979 31.700 0.022 0.000 0.997 257 T N -4.101 110.498 114.554 0.075 0.000 2.888 257 T HA 0.393 4.742 4.350 -0.002 0.000 0.288 257 T C 1.182 175.945 174.700 0.104 0.000 1.063 257 T CA -0.857 61.294 62.100 0.084 0.000 1.010 257 T CB 1.845 70.739 68.868 0.043 0.000 1.214 257 T HN -0.285 nan 8.240 nan 0.000 0.533 258 R N -0.122 120.432 120.500 0.089 0.000 2.193 258 R HA 0.000 4.339 4.340 -0.002 0.000 0.229 258 R C 2.004 178.338 176.300 0.056 0.000 1.110 258 R CA 0.623 56.745 56.100 0.037 0.000 0.988 258 R CB -0.540 29.795 30.300 0.059 0.000 0.871 258 R HN 0.616 nan 8.270 nan 0.000 0.458 259 I N 1.085 121.699 120.570 0.073 0.000 2.226 259 I HA -0.251 3.918 4.170 -0.002 0.000 0.245 259 I C 1.734 177.884 176.117 0.056 0.000 1.100 259 I CA 1.576 62.933 61.300 0.094 0.000 1.374 259 I CB -0.755 37.276 38.000 0.052 0.000 1.057 259 I HN 0.096 nan 8.210 nan 0.000 0.413 260 Q N 0.416 120.234 119.800 0.031 0.000 2.436 260 Q HA 0.079 4.418 4.340 -0.002 0.000 0.209 260 Q C 2.152 178.133 176.000 -0.030 0.000 0.965 260 Q CA 1.037 56.849 55.803 0.015 0.000 0.910 260 Q CB -0.360 28.396 28.738 0.030 0.000 0.980 260 Q HN 0.500 nan 8.270 nan 0.000 0.491 261 A N 0.208 122.968 122.820 -0.099 0.000 2.119 261 A HA 0.009 4.328 4.320 -0.002 0.000 0.217 261 A C 0.708 177.970 177.584 -0.537 0.000 1.153 261 A CA 0.259 52.106 52.037 -0.316 0.000 0.692 261 A CB -0.251 18.413 19.000 -0.561 0.000 0.799 261 A HN 0.301 nan 8.150 nan 0.000 0.458 262 I N 0.530 120.952 120.570 -0.248 0.000 2.347 262 I HA 0.035 4.204 4.170 -0.002 0.000 0.294 262 I C 1.308 177.396 176.117 -0.048 0.000 1.090 262 I CA -0.022 61.205 61.300 -0.122 0.000 1.314 262 I CB 0.950 39.016 38.000 0.110 0.000 1.423 262 I HN 0.423 nan 8.210 nan 0.000 0.503 263 E N 5.716 125.882 120.200 -0.056 0.000 2.107 263 E HA -0.049 4.300 4.350 -0.002 0.000 0.191 263 E C -0.074 176.569 176.600 0.071 0.000 0.982 263 E CA 0.749 57.166 56.400 0.028 0.000 0.809 263 E CB 0.497 30.239 29.700 0.070 0.000 0.756 263 E HN 0.464 nan 8.360 nan 0.000 0.459 264 L N -0.058 121.181 121.223 0.027 0.000 2.513 264 L HA 0.367 4.706 4.340 -0.002 0.000 0.261 264 L C -1.982 174.893 176.870 0.009 0.000 0.945 264 L CA -0.628 54.218 54.840 0.011 0.000 0.848 264 L CB 1.810 43.791 42.059 -0.129 0.000 1.334 264 L HN -0.025 nan 8.230 nan 0.000 0.407 265 F N 6.155 126.030 119.950 -0.124 0.000 2.347 265 F HA 0.587 5.113 4.527 -0.002 0.000 0.366 265 F C -0.424 175.284 175.800 -0.154 0.000 1.107 265 F CA -0.518 57.378 58.000 -0.173 0.000 1.058 265 F CB 1.109 39.991 39.000 -0.196 0.000 1.236 265 F HN 0.575 nan 8.300 nan 0.000 0.456 266 M N 8.423 127.856 119.600 -0.279 0.000 2.061 266 M HA 0.368 4.847 4.480 -0.002 0.000 0.346 266 M C -1.909 174.222 176.300 -0.282 0.000 1.112 266 M CA -1.106 54.070 55.300 -0.205 0.000 1.021 266 M CB 0.842 33.277 32.600 -0.275 0.000 1.530 266 M HN 0.615 nan 8.290 nan 0.000 0.437 267 L N 6.578 127.760 121.223 -0.068 0.000 2.264 267 L HA 0.502 4.841 4.340 -0.002 0.000 0.289 267 L C -1.664 175.227 176.870 0.036 0.000 1.044 267 L CA -0.266 54.563 54.840 -0.018 0.000 0.807 267 L CB 1.057 43.233 42.059 0.196 0.000 1.192 267 L HN 0.636 nan 8.230 nan 0.000 0.425 268 L N 5.464 126.662 121.223 -0.041 0.000 2.275 268 L HA 0.613 4.952 4.340 -0.002 0.000 0.288 268 L C -0.403 176.490 176.870 0.039 0.000 1.046 268 L CA 0.109 54.925 54.840 -0.039 0.000 0.805 268 L CB 1.254 43.252 42.059 -0.103 0.000 1.193 268 L HN 0.591 nan 8.230 nan 0.000 0.426 269 D N 2.876 123.314 120.400 0.063 0.000 2.837 269 D HA 0.455 5.094 4.640 -0.002 0.000 0.220 269 D C -0.485 175.863 176.300 0.080 0.000 1.236 269 D CA -0.418 53.650 54.000 0.113 0.000 0.838 269 D CB 1.655 42.582 40.800 0.212 0.000 1.647 269 D HN 0.391 nan 8.370 nan 0.000 0.486 270 L N 1.885 123.161 121.223 0.088 0.000 3.550 270 L HA -0.224 4.115 4.340 -0.002 0.000 0.523 270 L C -0.859 176.065 176.870 0.091 0.000 1.312 270 L CA 0.422 55.310 54.840 0.080 0.000 0.864 270 L CB -1.656 40.401 42.059 -0.004 0.000 1.592 270 L HN 0.317 nan 8.230 nan 0.000 0.859 271 L N -0.482 120.782 121.223 0.068 0.000 2.354 271 L HA 0.821 5.160 4.340 -0.002 0.000 0.269 271 L C 1.163 178.052 176.870 0.030 0.000 1.005 271 L CA 0.139 55.017 54.840 0.063 0.000 0.819 271 L CB 1.782 43.862 42.059 0.035 0.000 1.311 271 L HN 0.336 nan 8.230 nan 0.000 0.423 272 G N 1.083 109.899 108.800 0.027 0.000 2.231 272 G HA2 -0.150 3.809 3.960 -0.002 0.000 0.206 272 G HA3 -0.150 3.809 3.960 -0.002 0.000 0.206 272 G C 0.240 175.183 174.900 0.072 0.000 0.996 272 G CA -0.095 45.026 45.100 0.035 0.000 0.645 272 G HN 0.894 nan 8.290 nan 0.000 0.498 273 A N 1.584 124.436 122.820 0.053 0.000 2.366 273 A HA 0.715 5.034 4.320 -0.002 0.000 0.249 273 A C -1.389 176.216 177.584 0.035 0.000 1.084 273 A CA -0.512 51.560 52.037 0.058 0.000 0.794 273 A CB 0.205 19.231 19.000 0.042 0.000 1.034 273 A HN 0.260 nan 8.150 nan 0.000 0.491 274 P HA 0.115 nan 4.420 nan 0.000 0.272 274 P C -0.628 176.615 177.300 -0.095 0.000 1.223 274 P CA -0.005 63.035 63.100 -0.101 0.000 0.784 274 P CB 0.060 31.622 31.700 -0.230 0.000 0.923 275 N N -1.578 117.076 118.700 -0.076 0.000 2.738 275 N HA -0.119 4.620 4.740 -0.002 0.000 0.249 275 N C -2.063 173.359 175.510 -0.146 0.000 1.047 275 N CA -0.118 52.894 53.050 -0.062 0.000 0.707 275 N CB -1.533 36.906 38.487 -0.080 0.000 0.937 275 N HN 0.499 nan 8.380 nan 0.000 0.545 276 P HA 0.144 nan 4.420 nan 0.000 0.274 276 P C -0.289 176.640 177.300 -0.617 0.000 1.237 276 P CA 0.167 62.978 63.100 -0.482 0.000 0.793 276 P CB 0.934 32.212 31.700 -0.702 0.000 0.977 277 T N -1.253 112.883 114.554 -0.697 0.000 2.881 277 T HA 0.661 5.010 4.350 -0.002 0.000 0.290 277 T C -0.827 173.447 174.700 -0.711 0.000 1.000 277 T CA -0.561 61.137 62.100 -0.670 0.000 0.978 277 T CB 0.461 69.123 68.868 -0.342 0.000 0.997 277 T HN 0.089 nan 8.240 nan 0.000 0.443 278 F N 1.720 121.467 119.950 -0.339 0.000 2.495 278 F HA 0.712 5.238 4.527 -0.002 0.000 0.327 278 F C -0.552 175.151 175.800 -0.163 0.000 1.103 278 F CA -1.517 56.397 58.000 -0.143 0.000 0.949 278 F CB 1.384 40.251 39.000 -0.222 0.000 1.142 278 F HN 0.582 nan 8.300 nan 0.000 0.457 279 Y N -0.460 120.034 120.300 0.322 0.000 2.562 279 Y HA 0.458 5.007 4.550 -0.002 0.000 0.343 279 Y C 0.204 175.726 175.900 -0.629 0.000 1.025 279 Y CA -1.293 56.715 58.100 -0.154 0.000 1.082 279 Y CB 2.001 40.301 38.460 -0.267 0.000 1.264 279 Y HN 0.493 nan 8.280 nan 0.000 0.478 280 S N 1.454 116.486 115.700 -1.112 0.000 2.481 280 S HA 0.087 4.556 4.470 -0.002 0.000 0.276 280 S C 0.387 174.679 174.600 -0.513 0.000 1.247 280 S CA -0.309 57.373 58.200 -0.864 0.000 1.053 280 S CB -0.030 62.630 63.200 -0.900 0.000 0.925 280 S HN 0.736 nan 8.310 nan 0.000 0.491 281 H N 4.051 123.004 119.070 -0.195 0.000 2.563 281 H HA 0.189 4.745 4.556 -0.001 0.000 0.264 281 H C -0.726 174.130 175.328 -0.788 0.000 0.957 281 H CA 0.512 56.285 56.048 -0.458 0.000 1.173 281 H CB 0.314 29.768 29.762 -0.514 0.000 1.420 281 H HN 0.519 nan 8.280 nan 0.000 0.551 282 F N 0.263 120.288 119.950 0.125 0.000 2.612 282 F HA 0.290 4.816 4.527 -0.002 0.000 0.332 282 F C -1.855 173.989 175.800 0.072 0.000 1.167 282 F CA -2.472 55.598 58.000 0.116 0.000 0.970 282 F CB 1.909 41.005 39.000 0.160 0.000 1.234 282 F HN -0.212 nan 8.300 nan 0.000 0.453 283 P HA -0.188 nan 4.420 nan 0.000 0.217 283 P C 1.878 179.267 177.300 0.149 0.000 1.148 283 P CA 1.332 64.496 63.100 0.108 0.000 0.828 283 P CB 0.184 31.930 31.700 0.076 0.000 0.783 284 R N 0.025 120.646 120.500 0.202 0.000 2.117 284 R HA -0.128 4.211 4.340 -0.002 0.000 0.243 284 R C 1.174 177.599 176.300 0.209 0.000 1.143 284 R CA 2.150 58.360 56.100 0.184 0.000 0.968 284 R CB -0.635 29.775 30.300 0.183 0.000 0.863 284 R HN 0.261 nan 8.270 nan 0.000 0.444 285 T N -2.948 111.771 114.554 0.274 0.000 3.174 285 T HA 0.138 4.487 4.350 -0.002 0.000 0.269 285 T C 1.283 176.159 174.700 0.292 0.000 1.017 285 T CA -0.023 62.294 62.100 0.362 0.000 0.899 285 T CB 0.844 69.984 68.868 0.453 0.000 1.077 285 T HN 0.036 nan 8.240 nan 0.000 0.552 286 V N 2.945 122.951 119.914 0.154 0.000 2.594 286 V HA -0.196 3.923 4.120 -0.002 0.000 0.253 286 V C 2.844 178.942 176.094 0.007 0.000 1.069 286 V CA 2.209 64.534 62.300 0.040 0.000 1.082 286 V CB -0.629 31.154 31.823 -0.067 0.000 0.680 286 V HN 0.721 nan 8.190 nan 0.000 0.469 287 R N -1.194 119.285 120.500 -0.034 0.000 2.105 287 R HA -0.206 4.133 4.340 -0.002 0.000 0.239 287 R C 2.001 178.199 176.300 -0.169 0.000 1.135 287 R CA 2.231 58.240 56.100 -0.152 0.000 0.967 287 R CB -0.931 29.119 30.300 -0.418 0.000 0.861 287 R HN 0.620 nan 8.270 nan 0.000 0.442 288 W N 0.145 121.611 121.300 0.276 0.000 2.436 288 W HA 0.055 4.715 4.660 0.001 0.000 0.284 288 W C 2.028 178.711 176.519 0.272 0.000 1.225 288 W CA -0.237 57.327 57.345 0.364 0.000 1.271 288 W CB -0.326 29.399 29.460 0.442 0.000 1.114 288 W HN -0.009 nan 8.180 nan 0.000 0.559 289 F N 0.630 120.720 119.950 0.233 0.000 2.134 289 F HA -0.269 4.256 4.527 -0.002 0.000 0.299 289 F C 2.648 178.471 175.800 0.038 0.000 1.097 289 F CA 1.942 59.995 58.000 0.089 0.000 1.264 289 F CB -0.580 38.448 39.000 0.046 0.000 1.001 289 F HN -0.121 nan 8.300 nan 0.000 0.479 290 H N 0.169 119.391 119.070 0.253 0.000 2.387 290 H HA -0.057 4.498 4.556 -0.000 0.000 0.299 290 H C 2.434 177.759 175.328 -0.004 0.000 1.090 290 H CA 1.301 57.412 56.048 0.105 0.000 1.332 290 H CB -0.258 29.566 29.762 0.104 0.000 1.386 290 H HN 0.144 nan 8.280 nan 0.000 0.516 291 R N 0.713 121.322 120.500 0.183 0.000 2.073 291 R HA -0.069 4.270 4.340 -0.002 0.000 0.234 291 R C 2.767 179.104 176.300 0.063 0.000 1.134 291 R CA 0.519 56.721 56.100 0.169 0.000 0.952 291 R CB -1.034 29.472 30.300 0.344 0.000 0.850 291 R HN 0.326 nan 8.270 nan 0.000 0.433 292 L N 0.438 121.598 121.223 -0.106 0.000 2.042 292 L HA -0.194 4.145 4.340 -0.002 0.000 0.210 292 L C 2.668 179.094 176.870 -0.739 0.000 1.076 292 L CA 1.555 56.044 54.840 -0.586 0.000 0.749 292 L CB -0.379 40.931 42.059 -1.248 0.000 0.893 292 L HN 0.166 nan 8.230 nan 0.000 0.432 293 R N -0.886 119.228 120.500 -0.644 0.000 2.081 293 R HA -0.157 4.182 4.340 -0.002 0.000 0.235 293 R C 2.555 178.817 176.300 -0.063 0.000 1.131 293 R CA 1.580 57.530 56.100 -0.251 0.000 0.960 293 R CB -0.648 29.612 30.300 -0.068 0.000 0.856 293 R HN 0.249 nan 8.270 nan 0.000 0.436 294 S N 0.852 116.531 115.700 -0.036 0.000 2.382 294 S HA -0.078 4.391 4.470 -0.002 0.000 0.228 294 S C 1.960 176.569 174.600 0.016 0.000 1.027 294 S CA 0.890 59.095 58.200 0.010 0.000 0.991 294 S CB -0.108 63.105 63.200 0.021 0.000 0.823 294 S HN 0.207 nan 8.310 nan 0.000 0.469 295 I N 1.221 121.792 120.570 0.002 0.000 2.252 295 I HA -0.138 4.031 4.170 -0.002 0.000 0.245 295 I C 2.645 178.788 176.117 0.043 0.000 1.102 295 I CA 1.574 62.892 61.300 0.031 0.000 1.385 295 I CB -0.415 37.617 38.000 0.053 0.000 1.064 295 I HN 0.462 nan 8.210 nan 0.000 0.414 296 E N 1.667 121.892 120.200 0.043 0.000 2.038 296 E HA -0.285 4.064 4.350 -0.002 0.000 0.195 296 E C 2.144 178.788 176.600 0.073 0.000 1.000 296 E CA 1.611 58.069 56.400 0.097 0.000 0.803 296 E CB 0.067 29.910 29.700 0.238 0.000 0.750 296 E HN 0.403 nan 8.360 nan 0.000 0.448 297 K N 0.131 120.576 120.400 0.076 0.000 2.057 297 K HA -0.181 4.138 4.320 -0.002 0.000 0.207 297 K C 2.464 179.130 176.600 0.109 0.000 1.049 297 K CA 1.399 57.736 56.287 0.083 0.000 0.931 297 K CB -0.217 32.315 32.500 0.053 0.000 0.714 297 K HN 0.059 nan 8.250 nan 0.000 0.440 298 R N 1.261 121.806 120.500 0.075 0.000 2.073 298 R HA -0.087 4.252 4.340 -0.002 0.000 0.234 298 R C 2.244 178.584 176.300 0.067 0.000 1.134 298 R CA 1.160 57.300 56.100 0.066 0.000 0.952 298 R CB -0.224 30.105 30.300 0.048 0.000 0.850 298 R HN 0.121 nan 8.270 nan 0.000 0.433 299 L N -0.135 121.123 121.223 0.058 0.000 2.083 299 L HA -0.229 4.110 4.340 -0.002 0.000 0.209 299 L C 2.820 179.708 176.870 0.029 0.000 1.083 299 L CA 1.431 56.292 54.840 0.036 0.000 0.752 299 L CB -0.873 41.203 42.059 0.029 0.000 0.899 299 L HN 0.443 nan 8.230 nan 0.000 0.433 300 H N 1.256 120.291 119.070 -0.057 0.000 2.290 300 H HA -0.168 4.387 4.556 -0.002 0.000 0.298 300 H C 2.314 177.656 175.328 0.024 0.000 1.087 300 H CA 1.878 57.912 56.048 -0.024 0.000 1.291 300 H CB 0.147 29.942 29.762 0.054 0.000 1.369 300 H HN 0.247 nan 8.280 nan 0.000 0.492 301 R N 0.037 120.618 120.500 0.135 0.000 2.189 301 R HA 0.002 4.341 4.340 -0.002 0.000 0.223 301 R C 2.421 178.720 176.300 -0.001 0.000 1.092 301 R CA 0.591 56.732 56.100 0.068 0.000 0.989 301 R CB 0.069 30.436 30.300 0.112 0.000 0.876 301 R HN 0.337 nan 8.270 nan 0.000 0.457 302 L N 0.436 121.658 121.223 -0.001 0.000 2.599 302 L HA 0.063 4.402 4.340 -0.002 0.000 0.230 302 L C -0.339 176.513 176.870 -0.030 0.000 1.141 302 L CA 0.235 55.070 54.840 -0.008 0.000 0.877 302 L CB -0.527 41.537 42.059 0.009 0.000 1.009 302 L HN 0.316 nan 8.230 nan 0.000 0.447 303 N N -0.425 118.233 118.700 -0.071 0.000 2.758 303 N HA -0.207 4.532 4.740 -0.002 0.000 0.248 303 N C 0.355 175.840 175.510 -0.042 0.000 1.076 303 N CA 0.101 53.105 53.050 -0.076 0.000 0.696 303 N CB -1.205 37.252 38.487 -0.052 0.000 0.979 303 N HN 0.285 nan 8.380 nan 0.000 0.550 304 L N -0.556 120.646 121.223 -0.034 0.000 2.858 304 L HA 0.349 4.688 4.340 -0.002 0.000 0.251 304 L C 0.008 176.881 176.870 0.004 0.000 1.149 304 L CA 0.113 54.950 54.840 -0.005 0.000 0.955 304 L CB 0.326 42.391 42.059 0.010 0.000 1.289 304 L HN 0.167 nan 8.230 nan 0.000 0.542 305 L N -0.250 120.962 121.223 -0.018 0.000 2.342 305 L HA 0.470 4.809 4.340 -0.002 0.000 0.271 305 L C -0.487 176.423 176.870 0.067 0.000 1.008 305 L CA -0.498 54.348 54.840 0.009 0.000 0.818 305 L CB 2.036 44.009 42.059 -0.144 0.000 1.296 305 L HN 0.035 nan 8.230 nan 0.000 0.427 306 Q N 0.186 120.063 119.800 0.129 0.000 2.306 306 Q HA 0.365 4.704 4.340 -0.002 0.000 0.265 306 Q C -0.147 175.987 176.000 0.223 0.000 1.022 306 Q CA -0.687 55.200 55.803 0.140 0.000 0.853 306 Q CB 1.950 30.753 28.738 0.108 0.000 1.327 306 Q HN 0.689 nan 8.270 nan 0.000 0.449 307 S N 1.566 117.385 115.700 0.197 0.000 3.614 307 S HA -0.192 4.277 4.470 -0.002 0.000 0.360 307 S C -0.462 174.301 174.600 0.272 0.000 1.023 307 S CA 0.934 59.274 58.200 0.233 0.000 1.114 307 S CB -1.309 62.088 63.200 0.328 0.000 0.907 307 S HN 0.670 nan 8.310 nan 0.000 0.470 308 H N 0.219 119.367 119.070 0.130 0.000 2.429 308 H HA 0.236 4.791 4.556 -0.002 0.000 0.231 308 H C -2.133 173.287 175.328 0.153 0.000 1.416 308 H CA -1.519 54.597 56.048 0.114 0.000 1.443 308 H CB 0.985 30.826 29.762 0.133 0.000 1.591 308 H HN 0.183 nan 8.280 nan 0.000 0.507 309 P HA -0.032 nan 4.420 nan 0.000 0.222 309 P C 0.113 177.448 177.300 0.058 0.000 1.153 309 P CA 0.576 63.722 63.100 0.077 0.000 0.798 309 P CB 1.021 32.733 31.700 0.019 0.000 0.796 310 Q N -0.327 119.361 119.800 -0.186 0.000 2.226 310 Q HA 0.174 4.513 4.340 -0.002 0.000 0.256 310 Q C 1.053 176.710 176.000 -0.572 0.000 0.962 310 Q CA -0.439 55.205 55.803 -0.265 0.000 0.887 310 Q CB 1.450 30.036 28.738 -0.253 0.000 1.282 310 Q HN 0.032 nan 8.270 nan 0.000 0.449 311 E N 0.064 119.898 120.200 -0.610 0.000 2.077 311 E HA -0.111 4.238 4.350 -0.002 0.000 0.193 311 E C -0.107 176.305 176.600 -0.312 0.000 0.989 311 E CA 0.853 56.769 56.400 -0.806 0.000 0.800 311 E CB 0.253 29.742 29.700 -0.352 0.000 0.746 311 E HN 0.186 nan 8.360 nan 0.000 0.452 312 V N 0.998 120.780 119.914 -0.220 0.000 2.409 312 V HA 0.206 4.325 4.120 -0.002 0.000 0.291 312 V C 0.197 176.165 176.094 -0.210 0.000 1.020 312 V CA -0.188 62.048 62.300 -0.108 0.000 0.848 312 V CB 1.564 33.377 31.823 -0.017 0.000 0.990 312 V HN 0.184 nan 8.190 nan 0.000 0.430 313 M N 2.236 121.665 119.600 -0.286 0.000 2.429 313 M HA 0.172 4.651 4.480 -0.002 0.000 0.230 313 M C 1.137 177.339 176.300 -0.164 0.000 1.469 313 M CA 0.660 55.756 55.300 -0.339 0.000 1.097 313 M CB 0.456 32.675 32.600 -0.636 0.000 1.490 313 M HN 0.659 nan 8.290 nan 0.000 0.556 314 Y N 0.063 120.330 120.300 -0.055 0.000 2.230 314 Y HA 0.191 4.740 4.550 -0.002 0.000 0.294 314 Y C 0.671 176.336 175.900 -0.391 0.000 1.120 314 Y CA -0.212 57.696 58.100 -0.320 0.000 1.129 314 Y CB -0.576 37.756 38.460 -0.213 0.000 1.040 314 Y HN -0.073 nan 8.280 nan 0.000 0.519 315 F N 2.590 122.663 119.950 0.205 0.000 2.368 315 F HA 0.297 4.823 4.527 -0.001 0.000 0.362 315 F C 0.360 176.232 175.800 0.121 0.000 1.137 315 F CA -0.768 57.309 58.000 0.129 0.000 1.161 315 F CB 0.210 39.126 39.000 -0.140 0.000 1.265 315 F HN -0.077 nan 8.300 nan 0.000 0.530 316 Q N 5.128 125.035 119.800 0.178 0.000 2.214 316 Q HA 0.425 4.764 4.340 -0.002 0.000 0.251 316 Q C -2.325 173.838 176.000 0.270 0.000 0.936 316 Q CA -1.948 53.888 55.803 0.055 0.000 0.894 316 Q CB 1.702 30.209 28.738 -0.385 0.000 1.252 316 Q HN 0.253 nan 8.270 nan 0.000 0.448 317 P HA 0.429 nan 4.420 nan 0.000 0.278 317 P C -0.105 177.361 177.300 0.277 0.000 1.266 317 P CA 0.109 63.379 63.100 0.284 0.000 0.807 317 P CB 0.934 32.766 31.700 0.219 0.000 1.094 318 G N 0.421 109.323 108.800 0.170 0.000 2.712 318 G HA2 -0.103 3.856 3.960 -0.002 0.000 0.683 318 G HA3 -0.103 3.856 3.960 -0.002 0.000 0.683 318 G C -0.497 174.413 174.900 0.018 0.000 1.320 318 G CA -0.334 44.822 45.100 0.094 0.000 0.847 318 G HN 0.875 nan 8.290 nan 0.000 0.553 319 E N 0.495 120.644 120.200 -0.085 0.000 2.437 319 E HA 0.382 4.731 4.350 -0.002 0.000 0.263 319 E C -2.163 174.215 176.600 -0.369 0.000 1.030 319 E CA -0.882 55.405 56.400 -0.189 0.000 0.934 319 E CB 0.288 29.887 29.700 -0.167 0.000 0.943 319 E HN 0.322 nan 8.360 nan 0.000 0.444 320 P HA -0.060 nan 4.420 nan 0.000 0.269 320 P C -0.196 176.769 177.300 -0.558 0.000 1.209 320 P CA -0.188 62.569 63.100 -0.571 0.000 0.776 320 P CB 0.340 31.787 31.700 -0.422 0.000 0.876 321 F N 2.104 121.540 119.950 -0.857 0.000 2.126 321 F HA 0.002 4.528 4.527 -0.002 0.000 0.299 321 F C 0.989 176.626 175.800 -0.272 0.000 1.096 321 F CA 2.384 60.093 58.000 -0.485 0.000 1.255 321 F CB -0.206 38.595 39.000 -0.332 0.000 0.997 321 F HN 0.468 nan 8.300 nan 0.000 0.479 322 G N -0.847 107.956 108.800 0.006 0.000 2.616 322 G HA2 0.440 4.399 3.960 -0.002 0.000 0.294 322 G HA3 0.440 4.399 3.960 -0.002 0.000 0.294 322 G C -1.754 173.239 174.900 0.155 0.000 1.489 322 G CA -0.516 44.577 45.100 -0.012 0.000 0.836 322 G HN 0.133 nan 8.290 nan 0.000 0.527 323 S N -1.006 114.764 115.700 0.116 0.000 2.537 323 S HA 0.854 5.323 4.470 -0.002 0.000 0.301 323 S C 0.015 174.698 174.600 0.138 0.000 1.092 323 S CA -0.503 57.796 58.200 0.165 0.000 1.048 323 S CB 1.802 65.100 63.200 0.164 0.000 1.053 323 S HN 1.742 nan 8.310 nan 0.000 0.501 324 V N -0.671 119.365 119.914 0.202 0.000 2.971 324 V HA 0.625 4.744 4.120 -0.002 0.000 0.309 324 V C -0.710 175.602 176.094 0.364 0.000 1.130 324 V CA -1.126 61.335 62.300 0.269 0.000 0.964 324 V CB 1.720 33.731 31.823 0.314 0.000 1.029 324 V HN 0.712 nan 8.190 nan 0.000 0.427 325 E N 2.583 122.934 120.200 0.252 0.000 2.452 325 E HA 0.363 4.712 4.350 -0.002 0.000 0.261 325 E C -0.631 176.117 176.600 0.247 0.000 0.987 325 E CA 0.815 57.327 56.400 0.186 0.000 0.926 325 E CB 0.796 30.554 29.700 0.097 0.000 0.934 325 E HN 0.904 nan 8.360 nan 0.000 0.452 326 D N 0.373 120.880 120.400 0.179 0.000 2.792 326 D HA 0.071 4.710 4.640 -0.002 0.000 0.335 326 D C -0.142 176.231 176.300 0.123 0.000 1.353 326 D CA -0.522 53.626 54.000 0.247 0.000 0.839 326 D CB 0.691 41.764 40.800 0.454 0.000 1.396 326 D HN 0.058 nan 8.370 nan 0.000 0.479 327 D N -0.734 119.804 120.400 0.230 0.000 2.309 327 D HA -0.145 4.494 4.640 -0.002 0.000 0.212 327 D C 1.608 178.051 176.300 0.238 0.000 0.968 327 D CA 0.858 54.999 54.000 0.236 0.000 0.882 327 D CB -0.118 40.877 40.800 0.326 0.000 0.918 327 D HN 0.450 nan 8.370 nan 0.000 0.503 328 H N 0.030 119.118 119.070 0.030 0.000 2.495 328 H HA -0.031 4.524 4.556 -0.002 0.000 0.287 328 H C 2.054 177.277 175.328 -0.174 0.000 1.033 328 H CA 0.224 56.152 56.048 -0.200 0.000 1.307 328 H CB -0.359 29.259 29.762 -0.241 0.000 1.401 328 H HN 0.085 nan 8.280 nan 0.000 0.555 329 I N 1.989 122.127 120.570 -0.721 0.000 2.163 329 I HA -0.135 4.034 4.170 -0.002 0.000 0.243 329 I C -0.481 175.437 176.117 -0.330 0.000 1.085 329 I CA 0.880 61.852 61.300 -0.547 0.000 1.347 329 I CB -1.989 35.753 38.000 -0.430 0.000 1.044 329 I HN 0.250 nan 8.210 nan 0.000 0.408 330 P HA -0.126 nan 4.420 nan 0.000 0.220 330 P C 1.755 178.723 177.300 -0.554 0.000 1.148 330 P CA 1.423 64.268 63.100 -0.425 0.000 0.803 330 P CB -0.083 31.315 31.700 -0.503 0.000 0.782 331 F N -1.418 118.308 119.950 -0.373 0.000 2.149 331 F HA -0.011 4.515 4.527 -0.002 0.000 0.294 331 F C 2.234 177.834 175.800 -0.335 0.000 1.095 331 F CA 0.571 58.325 58.000 -0.409 0.000 1.276 331 F CB -1.423 37.111 39.000 -0.777 0.000 1.023 331 F HN -0.213 nan 8.300 nan 0.000 0.480 332 L N 0.459 121.568 121.223 -0.190 0.000 2.043 332 L HA -0.202 4.137 4.340 -0.002 0.000 0.212 332 L C 2.415 179.210 176.870 -0.125 0.000 1.075 332 L CA 1.770 56.507 54.840 -0.173 0.000 0.752 332 L CB -0.435 41.514 42.059 -0.183 0.000 0.891 332 L HN -0.061 nan 8.230 nan 0.000 0.432 333 R N -0.186 120.226 120.500 -0.147 0.000 2.237 333 R HA -0.020 4.319 4.340 -0.002 0.000 0.219 333 R C 1.834 178.070 176.300 -0.107 0.000 1.080 333 R CA 0.861 56.891 56.100 -0.117 0.000 0.995 333 R CB -0.517 29.699 30.300 -0.139 0.000 0.875 333 R HN 0.473 nan 8.270 nan 0.000 0.462 334 R N -0.617 119.810 120.500 -0.123 0.000 2.388 334 R HA 0.141 4.480 4.340 -0.002 0.000 0.247 334 R C 0.658 176.927 176.300 -0.052 0.000 0.931 334 R CA 0.517 56.560 56.100 -0.095 0.000 1.082 334 R CB 0.589 30.812 30.300 -0.129 0.000 1.135 334 R HN 0.303 nan 8.270 nan 0.000 0.525 335 G N 0.493 109.265 108.800 -0.046 0.000 2.157 335 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.239 335 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.239 335 G C 0.172 175.065 174.900 -0.011 0.000 0.982 335 G CA -0.166 44.921 45.100 -0.021 0.000 0.650 335 G HN 0.126 nan 8.290 nan 0.000 0.527 336 V N 2.504 122.407 119.914 -0.018 0.000 2.572 336 V HA 0.396 4.515 4.120 -0.002 0.000 0.291 336 V C -1.328 174.749 176.094 -0.028 0.000 1.039 336 V CA -1.047 61.254 62.300 0.003 0.000 1.055 336 V CB 1.123 32.962 31.823 0.027 0.000 0.969 336 V HN 0.199 nan 8.190 nan 0.000 0.482 337 P HA 0.285 nan 4.420 nan 0.000 0.276 337 P C -0.827 176.476 177.300 0.004 0.000 1.230 337 P CA -0.036 63.076 63.100 0.021 0.000 0.776 337 P CB 0.854 32.621 31.700 0.112 0.000 0.888 338 V N 4.597 124.438 119.914 -0.121 0.000 2.680 338 V HA 0.434 4.553 4.120 -0.002 0.000 0.309 338 V C -0.064 176.046 176.094 0.027 0.000 1.052 338 V CA -0.786 61.445 62.300 -0.116 0.000 0.908 338 V CB 2.089 33.659 31.823 -0.421 0.000 1.001 338 V HN 0.417 nan 8.190 nan 0.000 0.431 339 L N 3.890 125.221 121.223 0.181 0.000 2.325 339 L HA 0.569 4.908 4.340 -0.002 0.000 0.281 339 L C -0.404 176.650 176.870 0.306 0.000 1.004 339 L CA -0.377 54.653 54.840 0.317 0.000 0.823 339 L CB 1.154 43.374 42.059 0.270 0.000 1.236 339 L HN 0.803 nan 8.230 nan 0.000 0.415 340 H N 5.806 125.044 119.070 0.281 0.000 2.724 340 H HA 0.256 4.811 4.556 -0.002 0.000 0.278 340 H C -0.901 174.513 175.328 0.144 0.000 1.159 340 H CA -0.973 55.139 56.048 0.107 0.000 1.254 340 H CB 1.269 30.992 29.762 -0.066 0.000 1.412 340 H HN 0.493 nan 8.280 nan 0.000 0.488 341 L N 7.971 129.293 121.223 0.165 0.000 2.389 341 L HA 0.332 4.671 4.340 -0.002 0.000 0.265 341 L C -1.111 175.691 176.870 -0.113 0.000 1.167 341 L CA 0.052 54.849 54.840 -0.070 0.000 1.045 341 L CB -0.403 41.537 42.059 -0.198 0.000 1.351 341 L HN 0.599 nan 8.230 nan 0.000 0.419 342 I N 1.381 121.929 120.570 -0.037 0.000 2.582 342 I HA 0.362 4.531 4.170 -0.002 0.000 0.292 342 I C -0.268 176.046 176.117 0.327 0.000 1.066 342 I CA -0.416 60.896 61.300 0.019 0.000 1.053 342 I CB 2.227 40.003 38.000 -0.374 0.000 1.241 342 I HN 0.364 nan 8.210 nan 0.000 0.421 343 S N 4.424 120.321 115.700 0.329 0.000 2.533 343 S HA 0.374 4.843 4.470 -0.002 0.000 0.282 343 S C -0.260 174.462 174.600 0.204 0.000 1.304 343 S CA 0.013 58.322 58.200 0.181 0.000 1.063 343 S CB -0.042 63.173 63.200 0.024 0.000 0.881 343 S HN 0.658 nan 8.310 nan 0.000 0.493 344 T N 4.058 118.695 114.554 0.138 0.000 2.949 344 T HA 0.558 4.907 4.350 -0.002 0.000 0.300 344 T C -3.141 171.429 174.700 -0.216 0.000 0.988 344 T CA -1.938 60.189 62.100 0.044 0.000 0.993 344 T CB 1.459 70.473 68.868 0.244 0.000 0.984 344 T HN 0.301 nan 8.240 nan 0.000 0.442 345 P HA 0.253 nan 4.420 nan 0.000 0.269 345 P C -0.112 177.078 177.300 -0.183 0.000 1.217 345 P CA -0.532 62.172 63.100 -0.659 0.000 0.783 345 P CB 0.268 31.539 31.700 -0.716 0.000 0.898 346 F N 0.769 120.527 119.950 -0.320 0.000 2.535 346 F HA 0.181 4.707 4.527 -0.002 0.000 0.332 346 F C -1.323 174.402 175.800 -0.125 0.000 1.208 346 F CA -2.270 55.572 58.000 -0.263 0.000 1.330 346 F CB -1.934 36.739 39.000 -0.545 0.000 1.167 346 F HN 0.216 nan 8.300 nan 0.000 0.597 347 P HA 0.042 nan 4.420 nan 0.000 0.266 347 P C 0.099 177.515 177.300 0.194 0.000 1.193 347 P CA 0.405 63.595 63.100 0.149 0.000 0.770 347 P CB 0.409 32.214 31.700 0.176 0.000 0.836 348 A N 3.068 125.965 122.820 0.128 0.000 1.940 348 A HA -0.180 4.139 4.320 -0.002 0.000 0.219 348 A C 1.753 179.457 177.584 0.200 0.000 1.176 348 A CA 2.286 54.404 52.037 0.135 0.000 0.631 348 A CB -1.624 17.426 19.000 0.083 0.000 0.814 348 A HN 0.537 nan 8.150 nan 0.000 0.446 349 V N -4.800 115.238 119.914 0.206 0.000 3.510 349 V HA 0.025 4.144 4.120 -0.002 0.000 0.270 349 V C 0.886 177.178 176.094 0.329 0.000 1.201 349 V CA -0.038 62.393 62.300 0.219 0.000 1.166 349 V CB -1.613 30.306 31.823 0.159 0.000 0.825 349 V HN 0.546 nan 8.190 nan 0.000 0.484 350 W N 2.737 124.147 121.300 0.184 0.000 2.435 350 W HA 0.121 4.781 4.660 -0.001 0.000 0.337 350 W C 1.059 177.774 176.519 0.326 0.000 1.300 350 W CA 1.191 58.665 57.345 0.214 0.000 1.298 350 W CB -0.789 28.756 29.460 0.142 0.000 1.217 350 W HN 0.584 nan 8.180 nan 0.000 0.565 351 H N 2.123 120.981 119.070 -0.355 0.000 2.820 351 H HA -0.224 4.331 4.556 -0.002 0.000 0.295 351 H C 0.292 175.580 175.328 -0.065 0.000 1.187 351 H CA 0.804 56.548 56.048 -0.505 0.000 1.144 351 H CB -1.619 27.422 29.762 -1.200 0.000 1.354 351 H HN 0.476 nan 8.280 nan 0.000 0.395 352 T N -3.271 111.400 114.554 0.195 0.000 2.916 352 T HA 0.353 4.702 4.350 -0.002 0.000 0.292 352 T C -2.194 172.589 174.700 0.138 0.000 1.055 352 T CA -1.980 60.170 62.100 0.083 0.000 1.009 352 T CB 2.877 71.814 68.868 0.115 0.000 1.118 352 T HN -0.259 nan 8.240 nan 0.000 0.497 353 P HA 0.129 nan 4.420 nan 0.000 0.234 353 P C 1.084 178.372 177.300 -0.019 0.000 1.167 353 P CA 0.378 63.463 63.100 -0.024 0.000 0.763 353 P CB -0.370 31.243 31.700 -0.144 0.000 0.835 354 A N -0.343 122.490 122.820 0.022 0.000 2.235 354 A HA -0.052 4.267 4.320 -0.002 0.000 0.208 354 A C 1.080 178.675 177.584 0.019 0.000 1.172 354 A CA 0.290 52.339 52.037 0.020 0.000 0.786 354 A CB -1.039 17.988 19.000 0.044 0.000 0.804 354 A HN 0.004 nan 8.150 nan 0.000 0.479 355 D N 1.793 122.200 120.400 0.010 0.000 2.551 355 D HA 0.210 4.849 4.640 -0.002 0.000 0.223 355 D C 0.361 176.566 176.300 -0.158 0.000 1.144 355 D CA 0.592 54.573 54.000 -0.033 0.000 1.025 355 D CB -0.213 40.605 40.800 0.029 0.000 1.085 355 D HN 0.420 nan 8.370 nan 0.000 0.506 356 T N -1.316 113.189 114.554 -0.082 0.000 2.864 356 T HA 0.307 4.656 4.350 -0.002 0.000 0.289 356 T C 1.133 175.815 174.700 -0.030 0.000 1.082 356 T CA -0.815 61.233 62.100 -0.088 0.000 1.009 356 T CB 1.603 70.434 68.868 -0.061 0.000 1.234 356 T HN 0.146 nan 8.240 nan 0.000 0.526 357 E N -0.328 119.859 120.200 -0.021 0.000 2.097 357 E HA -0.157 4.192 4.350 -0.002 0.000 0.196 357 E C 1.888 178.572 176.600 0.140 0.000 1.000 357 E CA 1.448 57.883 56.400 0.059 0.000 0.804 357 E CB -0.182 29.562 29.700 0.073 0.000 0.740 357 E HN 0.465 nan 8.360 nan 0.000 0.454 358 V N 1.448 121.416 119.914 0.090 0.000 2.626 358 V HA -0.159 3.960 4.120 -0.002 0.000 0.252 358 V C 1.256 177.407 176.094 0.095 0.000 1.067 358 V CA 1.678 64.033 62.300 0.092 0.000 1.081 358 V CB -0.367 31.489 31.823 0.055 0.000 0.686 358 V HN 0.317 nan 8.190 nan 0.000 0.468 359 N N -0.180 118.570 118.700 0.083 0.000 2.336 359 N HA 0.173 4.912 4.740 -0.002 0.000 0.189 359 N C 0.523 176.104 175.510 0.117 0.000 1.113 359 N CA 0.103 53.205 53.050 0.087 0.000 0.858 359 N CB -0.025 38.501 38.487 0.064 0.000 0.970 359 N HN 0.407 nan 8.380 nan 0.000 0.471 360 L N 0.344 121.655 121.223 0.146 0.000 2.482 360 L HA 0.037 4.376 4.340 -0.002 0.000 0.273 360 L C 0.900 177.916 176.870 0.243 0.000 1.228 360 L CA 0.189 55.145 54.840 0.193 0.000 0.827 360 L CB 0.342 42.551 42.059 0.250 0.000 1.099 360 L HN 0.186 nan 8.230 nan 0.000 0.494 361 H N 2.767 121.911 119.070 0.124 0.000 2.691 361 H HA 0.196 4.751 4.556 -0.002 0.000 0.281 361 H C -2.062 173.330 175.328 0.107 0.000 1.121 361 H CA -1.896 54.208 56.048 0.093 0.000 1.254 361 H CB 1.733 31.536 29.762 0.069 0.000 1.390 361 H HN 0.330 nan 8.280 nan 0.000 0.491 362 P HA -0.106 nan 4.420 nan 0.000 0.216 362 P C -1.610 175.591 177.300 -0.164 0.000 1.153 362 P CA 0.999 63.978 63.100 -0.202 0.000 0.858 362 P CB -0.512 30.907 31.700 -0.469 0.000 0.789 363 P HA -0.127 nan 4.420 nan 0.000 0.216 363 P C 1.481 178.851 177.300 0.117 0.000 1.150 363 P CA 1.880 64.959 63.100 -0.036 0.000 0.837 363 P CB -0.707 30.939 31.700 -0.091 0.000 0.786 364 T N -0.876 113.779 114.554 0.168 0.000 2.777 364 T HA -0.098 4.251 4.350 -0.002 0.000 0.266 364 T C 1.841 176.596 174.700 0.093 0.000 1.040 364 T CA 1.160 63.402 62.100 0.236 0.000 1.141 364 T CB -1.069 67.964 68.868 0.275 0.000 0.868 364 T HN -0.119 nan 8.240 nan 0.000 0.444 365 V N 1.662 121.592 119.914 0.026 0.000 2.282 365 V HA -0.244 3.875 4.120 -0.002 0.000 0.249 365 V C 2.490 178.553 176.094 -0.051 0.000 1.057 365 V CA 1.769 64.041 62.300 -0.047 0.000 1.032 365 V CB -0.684 31.101 31.823 -0.063 0.000 0.645 365 V HN 0.588 nan 8.190 nan 0.000 0.447 366 H N -0.036 119.133 119.070 0.164 0.000 2.389 366 H HA -0.048 4.507 4.556 -0.002 0.000 0.299 366 H C 2.348 177.757 175.328 0.136 0.000 1.081 366 H CA 1.421 57.553 56.048 0.140 0.000 1.345 366 H CB -0.402 29.424 29.762 0.106 0.000 1.393 366 H HN 0.429 nan 8.280 nan 0.000 0.520 367 N N 0.967 119.819 118.700 0.253 0.000 2.069 367 N HA -0.109 4.630 4.740 -0.002 0.000 0.191 367 N C 2.269 177.927 175.510 0.246 0.000 1.031 367 N CA 0.612 53.817 53.050 0.257 0.000 0.852 367 N CB -0.565 38.146 38.487 0.374 0.000 1.018 367 N HN 0.293 nan 8.380 nan 0.000 0.423 368 L N -0.131 121.209 121.223 0.196 0.000 2.046 368 L HA -0.165 4.174 4.340 -0.002 0.000 0.208 368 L C 2.683 179.634 176.870 0.136 0.000 1.077 368 L CA 0.753 55.689 54.840 0.160 0.000 0.747 368 L CB -0.525 41.575 42.059 0.069 0.000 0.896 368 L HN 0.283 nan 8.230 nan 0.000 0.432 369 C N 0.544 119.924 119.300 0.134 0.000 2.413 369 C HA -0.173 4.286 4.460 -0.002 0.000 0.276 369 C C 3.066 178.138 174.990 0.136 0.000 1.248 369 C CA 1.009 60.107 59.018 0.133 0.000 1.742 369 C CB -0.747 27.100 27.740 0.178 0.000 2.017 369 C HN 0.423 nan 8.230 nan 0.000 0.481 370 R N 0.158 120.749 120.500 0.153 0.000 2.081 370 R HA -0.058 4.281 4.340 -0.002 0.000 0.235 370 R C 2.050 178.428 176.300 0.130 0.000 1.131 370 R CA 1.813 57.992 56.100 0.132 0.000 0.960 370 R CB -0.396 29.979 30.300 0.124 0.000 0.856 370 R HN 0.555 nan 8.270 nan 0.000 0.436 371 I N 0.935 121.597 120.570 0.152 0.000 2.163 371 I HA -0.316 3.853 4.170 -0.002 0.000 0.243 371 I C 2.214 178.416 176.117 0.143 0.000 1.085 371 I CA 1.443 62.834 61.300 0.152 0.000 1.347 371 I CB -0.272 37.857 38.000 0.215 0.000 1.044 371 I HN 0.138 nan 8.210 nan 0.000 0.408 372 L N 0.275 121.568 121.223 0.116 0.000 2.093 372 L HA -0.175 4.164 4.340 -0.002 0.000 0.208 372 L C 2.818 179.777 176.870 0.149 0.000 1.085 372 L CA 1.175 56.073 54.840 0.096 0.000 0.755 372 L CB -0.708 41.366 42.059 0.024 0.000 0.904 372 L HN 0.240 nan 8.230 nan 0.000 0.435 373 A N -0.238 122.657 122.820 0.126 0.000 1.877 373 A HA -0.154 4.165 4.320 -0.002 0.000 0.216 373 A C 2.338 179.998 177.584 0.126 0.000 1.186 373 A CA 1.856 53.964 52.037 0.118 0.000 0.620 373 A CB -0.838 18.223 19.000 0.102 0.000 0.822 373 A HN 0.179 nan 8.150 nan 0.000 0.443 374 V N -1.234 118.757 119.914 0.129 0.000 2.343 374 V HA -0.242 3.877 4.120 -0.002 0.000 0.247 374 V C 2.268 178.446 176.094 0.140 0.000 1.051 374 V CA 2.073 64.441 62.300 0.114 0.000 1.036 374 V CB -0.986 30.898 31.823 0.101 0.000 0.654 374 V HN 0.629 nan 8.190 nan 0.000 0.451 375 F N 0.332 120.308 119.950 0.044 0.000 2.095 375 F HA -0.256 4.270 4.527 -0.001 0.000 0.298 375 F C 2.134 177.978 175.800 0.073 0.000 1.104 375 F CA 2.058 60.093 58.000 0.060 0.000 1.232 375 F CB -0.232 38.779 39.000 0.018 0.000 0.987 375 F HN 0.131 nan 8.300 nan 0.000 0.475 376 L N 0.739 122.122 121.223 0.267 0.000 2.046 376 L HA -0.064 4.275 4.340 -0.002 0.000 0.208 376 L C 2.458 179.369 176.870 0.068 0.000 1.077 376 L CA 2.078 57.010 54.840 0.154 0.000 0.747 376 L CB -1.436 40.706 42.059 0.137 0.000 0.896 376 L HN 0.191 nan 8.230 nan 0.000 0.432 377 A N -0.987 121.870 122.820 0.063 0.000 1.933 377 A HA -0.201 4.118 4.320 -0.002 0.000 0.218 377 A C 2.164 179.753 177.584 0.009 0.000 1.175 377 A CA 1.718 53.779 52.037 0.040 0.000 0.628 377 A CB -0.544 18.483 19.000 0.044 0.000 0.814 377 A HN 0.602 nan 8.150 nan 0.000 0.444 378 E N -1.756 118.431 120.200 -0.023 0.000 2.072 378 E HA -0.183 4.166 4.350 -0.002 0.000 0.191 378 E C 1.887 178.436 176.600 -0.086 0.000 0.985 378 E CA 1.319 57.685 56.400 -0.057 0.000 0.801 378 E CB -0.305 29.351 29.700 -0.072 0.000 0.750 378 E HN 0.789 nan 8.360 nan 0.000 0.452 379 Y N 0.978 121.098 120.300 -0.299 0.000 2.181 379 Y HA -0.155 4.394 4.550 -0.001 0.000 0.288 379 Y C 1.805 177.606 175.900 -0.165 0.000 1.146 379 Y CA 1.298 59.204 58.100 -0.324 0.000 1.164 379 Y CB 0.175 38.298 38.460 -0.560 0.000 0.982 379 Y HN -0.056 nan 8.280 nan 0.000 0.515 380 L N -0.539 120.752 121.223 0.114 0.000 2.607 380 L HA 0.247 4.586 4.340 -0.002 0.000 0.228 380 L C 1.243 178.121 176.870 0.014 0.000 1.123 380 L CA 0.424 55.314 54.840 0.082 0.000 0.890 380 L CB -0.330 41.782 42.059 0.088 0.000 1.103 380 L HN 0.413 nan 8.230 nan 0.000 0.468 381 G N 1.365 110.160 108.800 -0.008 0.000 2.314 381 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.292 381 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.292 381 G C 0.089 174.989 174.900 0.001 0.000 1.059 381 G CA 0.120 45.213 45.100 -0.012 0.000 0.982 381 G HN 0.249 nan 8.290 nan 0.000 0.505 382 L N 0.000 121.229 121.223 0.010 0.000 2.949 382 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 382 L CA 0.000 54.850 54.840 0.016 0.000 0.813 382 L CB 0.000 42.076 42.059 0.028 0.000 0.961 382 L HN 0.000 nan 8.230 nan 0.000 0.502