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 3pfn_1_C DATA FIRST_RESID 72 DATA SEQUENCE TTFGPKACVL XXXXTIXHIQ DPASQRLTWN KSPKSVLVIK KXXXASLLQP DATA SEQUENCE FKELCTHLXE ENXIVYVEKK VLEDPAIXXD ESFGAVKKKF CTFREDYDDI DATA SEQUENCE SNQIDFIICL GGDGTLLYAS SLFQGSVPPV XAFHLGSLGF LTPFSFENFQ DATA SEQUENCE SQVTQVIEGN AAVVLRSRLK VRVVKELXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXGKQAXQYQ VLNEVVIDRG PXXYLSNVDV YLDGHLITTV QGDGVIVSTP DATA SEQUENCE TGSTAYAAAA GASXIHPNVP AIXITPICPH SLSFRPIVVP AGVELKIXLS DATA SEQUENCE PEARNTAWVS FDGRKRQEIR HGDSISITTS CYPLPSICVR DPVSDWFESL DATA SEQUENCE AQCLHH 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 T HA 0.000 nan 4.350 nan 0.000 0.228 72 T C 0.000 174.344 174.700 -0.594 0.000 1.109 72 T CA 0.000 61.916 62.100 -0.306 0.000 1.349 72 T CB 0.000 68.818 68.868 -0.084 0.000 0.612 73 T N 0.108 114.238 114.554 -0.707 0.000 2.795 73 T HA 0.739 5.089 4.350 -0.000 0.000 0.282 73 T C -0.841 173.350 174.700 -0.849 0.000 0.980 73 T CA -0.681 61.083 62.100 -0.560 0.000 1.012 73 T CB 0.625 69.336 68.868 -0.262 0.000 0.936 73 T HN 0.167 nan 8.240 nan 0.000 0.457 74 F N 2.499 122.446 119.950 -0.006 0.000 2.443 74 F HA 0.644 5.171 4.527 -0.000 0.000 0.369 74 F C 1.252 177.049 175.800 -0.005 0.000 1.090 74 F CA -0.171 57.826 58.000 -0.006 0.000 1.129 74 F CB 0.912 39.908 39.000 -0.007 0.000 1.367 74 F HN 1.302 nan 8.300 nan 0.000 0.465 75 G N 3.789 112.638 108.800 0.081 0.000 2.632 75 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.224 75 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.224 75 G C -1.736 173.174 174.900 0.018 0.000 1.341 75 G CA -0.378 44.753 45.100 0.051 0.000 0.880 75 G HN 0.422 nan 8.290 nan 0.000 0.566 76 P HA 0.194 nan 4.420 nan 0.000 0.224 76 P C 1.357 178.662 177.300 0.008 0.000 1.157 76 P CA 2.896 65.999 63.100 0.005 0.000 0.799 76 P CB -0.035 31.669 31.700 0.006 0.000 0.809 77 K N -0.742 119.671 120.400 0.021 0.000 2.435 77 K HA 0.616 4.936 4.320 -0.000 0.000 0.199 77 K C 1.237 177.859 176.600 0.036 0.000 1.153 77 K CA 0.671 56.971 56.287 0.022 0.000 0.974 77 K CB 0.001 32.514 32.500 0.020 0.000 0.997 77 K HN 0.357 nan 8.250 nan 0.000 0.547 78 A N -0.996 121.862 122.820 0.063 0.000 2.281 78 A HA 0.833 5.153 4.320 -0.000 0.000 0.329 78 A C 0.524 178.186 177.584 0.130 0.000 1.122 78 A CA 0.101 52.199 52.037 0.101 0.000 0.850 78 A CB 0.162 19.241 19.000 0.132 0.000 1.207 78 A HN 1.450 nan 8.150 nan 0.000 0.495 79 C N -1.571 117.837 119.300 0.180 0.000 3.259 79 C HA 0.811 5.270 4.460 -0.000 0.000 0.344 79 C C -0.246 174.894 174.990 0.249 0.000 1.401 79 C CA 0.053 59.190 59.018 0.198 0.000 1.219 79 C CB 0.332 28.098 27.740 0.043 0.000 1.521 79 C HN 1.969 nan 8.230 nan 0.000 0.455 80 V N 0.852 120.921 119.914 0.259 0.000 2.435 80 V HA 0.947 5.066 4.120 -0.000 0.000 0.290 80 V C 0.638 176.787 176.094 0.092 0.000 1.030 80 V CA 0.133 62.541 62.300 0.181 0.000 0.881 80 V CB 0.659 32.615 31.823 0.222 0.000 0.983 80 V HN 2.558 nan 8.190 nan 0.000 0.445 90 I N 0.650 121.247 120.570 0.045 0.000 2.412 90 I HA 0.448 4.618 4.170 -0.000 0.000 0.296 90 I C 0.589 176.720 176.117 0.024 0.000 0.987 90 I CA -0.808 60.507 61.300 0.026 0.000 1.180 90 I CB 1.656 39.657 38.000 0.001 0.000 1.340 90 I HN 0.344 nan 8.210 nan 0.000 0.455 91 Q N 3.006 122.817 119.800 0.019 0.000 2.373 91 Q HA 0.199 4.539 4.340 -0.000 0.000 0.255 91 Q C 0.100 176.102 176.000 0.004 0.000 0.980 91 Q CA -0.159 55.651 55.803 0.012 0.000 0.882 91 Q CB 1.210 29.952 28.738 0.007 0.000 1.249 91 Q HN 0.996 nan 8.270 nan 0.000 0.438 92 D N 3.302 123.702 120.400 0.002 0.000 2.472 92 D HA 0.044 4.684 4.640 -0.000 0.000 0.248 92 D C -1.675 174.622 176.300 -0.004 0.000 1.174 92 D CA -1.537 52.460 54.000 -0.005 0.000 0.883 92 D CB 1.505 42.303 40.800 -0.005 0.000 1.149 92 D HN 0.398 nan 8.370 nan 0.000 0.488 93 P HA -0.041 nan 4.420 nan 0.000 0.222 93 P C 0.630 177.933 177.300 0.006 0.000 1.147 93 P CA 0.869 63.969 63.100 -0.001 0.000 0.790 93 P CB 0.260 31.955 31.700 -0.008 0.000 0.780 94 A N -1.061 121.755 122.820 -0.006 0.000 2.132 94 A HA 0.222 4.542 4.320 -0.000 0.000 0.213 94 A C 2.260 179.849 177.584 0.008 0.000 1.154 94 A CA 1.529 53.565 52.037 -0.001 0.000 0.753 94 A CB -1.113 17.874 19.000 -0.021 0.000 0.826 94 A HN 0.265 nan 8.150 nan 0.000 0.469 95 S N -0.632 115.071 115.700 0.005 0.000 2.539 95 S HA 0.256 4.726 4.470 -0.000 0.000 0.221 95 S C 0.857 175.461 174.600 0.007 0.000 0.987 95 S CA -0.413 57.790 58.200 0.006 0.000 0.929 95 S CB -0.058 63.144 63.200 0.003 0.000 0.832 95 S HN 0.587 nan 8.310 nan 0.000 0.492 96 Q N 1.061 120.865 119.800 0.007 0.000 2.361 96 Q HA 0.485 4.825 4.340 -0.000 0.000 0.276 96 Q C 0.200 176.201 176.000 0.002 0.000 1.022 96 Q CA 0.089 55.893 55.803 0.002 0.000 0.898 96 Q CB 0.487 29.226 28.738 0.002 0.000 1.246 96 Q HN 0.574 nan 8.270 nan 0.000 0.410 97 R N 0.761 121.254 120.500 -0.012 0.000 2.771 97 R HA 0.586 4.926 4.340 -0.000 0.000 0.274 97 R C -1.406 174.858 176.300 -0.060 0.000 0.987 97 R CA -0.679 55.410 56.100 -0.019 0.000 0.908 97 R CB 1.297 31.592 30.300 -0.008 0.000 1.213 97 R HN 0.479 nan 8.270 nan 0.000 0.468 98 L N 1.368 122.536 121.223 -0.091 0.000 2.350 98 L HA 0.847 5.187 4.340 -0.000 0.000 0.275 98 L C -0.236 176.482 176.870 -0.254 0.000 1.099 98 L CA 0.084 54.796 54.840 -0.213 0.000 0.808 98 L CB 1.379 43.276 42.059 -0.270 0.000 1.149 98 L HN 1.017 nan 8.230 nan 0.000 0.442 99 T N 2.874 117.218 114.554 -0.350 0.000 2.881 99 T HA 0.442 4.791 4.350 -0.000 0.000 0.290 99 T C -1.189 173.279 174.700 -0.388 0.000 1.000 99 T CA -0.139 61.807 62.100 -0.257 0.000 0.978 99 T CB 1.016 69.813 68.868 -0.118 0.000 0.997 99 T HN 0.741 nan 8.240 nan 0.000 0.443 100 W N 2.983 124.259 121.300 -0.041 0.000 2.291 100 W HA 0.401 5.061 4.660 -0.000 0.000 0.312 100 W C 1.166 177.667 176.519 -0.030 0.000 1.061 100 W CA -0.779 56.538 57.345 -0.047 0.000 1.296 100 W CB 0.553 29.971 29.460 -0.070 0.000 1.223 100 W HN 0.622 nan 8.180 nan 0.000 0.421 101 N N 2.247 121.049 118.700 0.171 0.000 2.331 101 N HA -0.053 4.687 4.740 -0.000 0.000 0.180 101 N C 0.522 176.100 175.510 0.113 0.000 1.019 101 N CA 0.908 54.021 53.050 0.104 0.000 0.881 101 N CB 0.134 38.660 38.487 0.065 0.000 0.972 101 N HN 0.449 nan 8.380 nan 0.000 0.435 102 K N -0.004 120.490 120.400 0.156 0.000 2.502 102 K HA 0.686 5.006 4.320 -0.000 0.000 0.257 102 K C -0.442 176.209 176.600 0.085 0.000 0.938 102 K CA -0.190 56.156 56.287 0.098 0.000 0.819 102 K CB 0.280 32.822 32.500 0.070 0.000 1.333 102 K HN 0.176 nan 8.250 nan 0.000 0.434 103 S N 3.523 119.205 115.700 -0.031 0.000 2.537 103 S HA 0.500 4.969 4.470 -0.000 0.000 0.286 103 S C -1.162 173.279 174.600 -0.265 0.000 1.299 103 S CA -0.911 57.168 58.200 -0.202 0.000 1.067 103 S CB -0.588 62.510 63.200 -0.170 0.000 0.864 103 S HN 0.572 nan 8.310 nan 0.000 0.494 104 P HA 0.414 nan 4.420 nan 0.000 0.271 104 P C 0.399 177.585 177.300 -0.190 0.000 1.216 104 P CA -0.097 62.764 63.100 -0.398 0.000 0.776 104 P CB 1.154 32.393 31.700 -0.767 0.000 0.881 105 K N 0.666 121.034 120.400 -0.054 0.000 2.403 105 K HA 0.181 4.501 4.320 -0.000 0.000 0.199 105 K C 1.143 177.786 176.600 0.072 0.000 1.199 105 K CA 0.854 57.140 56.287 -0.001 0.000 0.924 105 K CB -0.370 32.138 32.500 0.013 0.000 1.137 105 K HN 0.685 nan 8.250 nan 0.000 0.510 106 S N 0.599 116.365 115.700 0.109 0.000 2.462 106 S HA 0.665 5.135 4.470 -0.000 0.000 0.294 106 S C -0.329 174.381 174.600 0.184 0.000 1.144 106 S CA -0.533 57.779 58.200 0.186 0.000 1.088 106 S CB 1.398 64.689 63.200 0.151 0.000 1.009 106 S HN 0.264 nan 8.310 nan 0.000 0.484 107 V N 3.820 123.880 119.914 0.243 0.000 2.531 107 V HA 0.499 4.619 4.120 -0.000 0.000 0.301 107 V C -0.625 175.617 176.094 0.247 0.000 1.034 107 V CA -0.838 61.588 62.300 0.209 0.000 0.865 107 V CB 1.430 33.371 31.823 0.197 0.000 0.995 107 V HN 0.938 nan 8.190 nan 0.000 0.424 108 L N 6.386 127.710 121.223 0.167 0.000 2.272 108 L HA 0.710 5.050 4.340 -0.000 0.000 0.289 108 L C -0.511 176.493 176.870 0.223 0.000 1.032 108 L CA 0.200 55.188 54.840 0.247 0.000 0.810 108 L CB 1.508 43.684 42.059 0.196 0.000 1.205 108 L HN 0.459 nan 8.230 nan 0.000 0.422 109 V N 7.036 127.141 119.914 0.318 0.000 2.370 109 V HA 0.463 4.583 4.120 -0.000 0.000 0.283 109 V C 0.128 176.431 176.094 0.347 0.000 1.023 109 V CA -0.318 62.163 62.300 0.302 0.000 0.857 109 V CB 1.303 33.323 31.823 0.329 0.000 0.985 109 V HN 0.640 nan 8.190 nan 0.000 0.443 110 I N 5.917 126.658 120.570 0.285 0.000 2.406 110 I HA 0.531 4.700 4.170 -0.000 0.000 0.290 110 I C -0.145 176.073 176.117 0.168 0.000 0.999 110 I CA -0.525 60.931 61.300 0.260 0.000 1.124 110 I CB 1.728 39.924 38.000 0.327 0.000 1.289 110 I HN 0.667 nan 8.210 nan 0.000 0.441 111 K N 4.487 124.920 120.400 0.055 0.000 2.371 111 K HA 0.778 5.098 4.320 -0.000 0.000 0.251 111 K C -0.296 176.257 176.600 -0.079 0.000 0.934 111 K CA -0.855 55.422 56.287 -0.016 0.000 0.798 111 K CB 1.688 34.133 32.500 -0.091 0.000 1.204 111 K HN 0.400 nan 8.250 nan 0.000 0.427 117 S N 0.302 115.949 115.700 -0.088 0.000 2.447 117 S HA 0.226 4.696 4.470 -0.000 0.000 0.233 117 S C 1.517 176.040 174.600 -0.128 0.000 1.006 117 S CA 1.620 59.767 58.200 -0.089 0.000 0.957 117 S CB -0.629 62.530 63.200 -0.068 0.000 0.773 117 S HN 0.562 nan 8.310 nan 0.000 0.507 118 L N 0.936 122.073 121.223 -0.143 0.000 2.629 118 L HA 0.270 4.610 4.340 -0.000 0.000 0.230 118 L C 2.569 179.340 176.870 -0.165 0.000 1.151 118 L CA 0.161 54.890 54.840 -0.185 0.000 0.924 118 L CB -0.430 41.534 42.059 -0.159 0.000 1.137 118 L HN 0.415 nan 8.230 nan 0.000 0.457 119 L N -0.571 120.561 121.223 -0.152 0.000 2.007 119 L HA -0.135 4.205 4.340 -0.000 0.000 0.205 119 L C 2.909 179.705 176.870 -0.122 0.000 1.073 119 L CA 2.603 57.360 54.840 -0.139 0.000 0.744 119 L CB -1.687 40.287 42.059 -0.141 0.000 0.898 119 L HN 0.396 nan 8.230 nan 0.000 0.435 120 Q N 0.147 119.866 119.800 -0.135 0.000 2.020 120 Q HA -0.179 4.160 4.340 -0.000 0.000 0.202 120 Q C 0.839 176.737 176.000 -0.170 0.000 0.982 120 Q CA 1.952 57.681 55.803 -0.124 0.000 0.838 120 Q CB -2.435 26.254 28.738 -0.083 0.000 0.899 120 Q HN 0.745 nan 8.270 nan 0.000 0.423 121 P HA -0.114 nan 4.420 nan 0.000 0.216 121 P C 1.226 178.232 177.300 -0.490 0.000 1.150 121 P CA 1.136 63.810 63.100 -0.709 0.000 0.837 121 P CB -0.294 30.655 31.700 -1.253 0.000 0.786 122 F N 1.260 120.970 119.950 -0.399 0.000 2.075 122 F HA -0.210 4.317 4.527 -0.000 0.000 0.297 122 F C 2.444 178.182 175.800 -0.104 0.000 1.113 122 F CA 2.738 60.602 58.000 -0.227 0.000 1.218 122 F CB -0.997 37.887 39.000 -0.194 0.000 0.984 122 F HN -0.191 nan 8.300 nan 0.000 0.472 123 K N 0.434 120.725 120.400 -0.182 0.000 2.063 123 K HA -0.213 4.106 4.320 -0.000 0.000 0.208 123 K C 1.949 178.553 176.600 0.006 0.000 1.048 123 K CA 1.992 58.119 56.287 -0.267 0.000 0.928 123 K CB -1.315 30.924 32.500 -0.435 0.000 0.713 123 K HN 0.639 nan 8.250 nan 0.000 0.442 124 E N -0.356 119.842 120.200 -0.004 0.000 2.051 124 E HA -0.122 4.228 4.350 -0.000 0.000 0.192 124 E C 2.152 178.865 176.600 0.189 0.000 0.991 124 E CA 1.178 57.658 56.400 0.134 0.000 0.799 124 E CB -0.155 29.653 29.700 0.179 0.000 0.748 124 E HN 0.384 nan 8.360 nan 0.000 0.449 125 L N 0.780 121.962 121.223 -0.069 0.000 1.994 125 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 125 L C 2.266 179.202 176.870 0.111 0.000 1.071 125 L CA 1.778 56.586 54.840 -0.053 0.000 0.745 125 L CB -0.619 41.306 42.059 -0.223 0.000 0.892 125 L HN 0.197 nan 8.230 nan 0.000 0.431 126 C N -0.180 119.087 119.300 -0.055 0.000 2.429 126 C HA -0.132 4.327 4.460 -0.000 0.000 0.277 126 C C 2.875 177.846 174.990 -0.032 0.000 1.262 126 C CA 1.423 60.403 59.018 -0.064 0.000 1.733 126 C CB -1.946 25.731 27.740 -0.106 0.000 2.010 126 C HN 0.775 nan 8.230 nan 0.000 0.483 127 T N -1.039 113.561 114.554 0.076 0.000 2.746 127 T HA -0.258 4.092 4.350 -0.000 0.000 0.267 127 T C 1.811 176.556 174.700 0.076 0.000 1.039 127 T CA 1.790 63.928 62.100 0.063 0.000 1.142 127 T CB -0.773 68.181 68.868 0.143 0.000 0.866 127 T HN 0.705 nan 8.240 nan 0.000 0.444 128 H N 0.568 119.698 119.070 0.099 0.000 2.321 128 H HA 0.073 4.629 4.556 -0.000 0.000 0.300 128 H C 0.939 176.295 175.328 0.046 0.000 1.087 128 H CA 0.536 56.638 56.048 0.089 0.000 1.319 128 H CB -0.376 29.500 29.762 0.189 0.000 1.379 128 H HN 0.393 nan 8.280 nan 0.000 0.501 132 E N 0.831 120.886 120.200 -0.241 0.000 2.368 132 E HA 0.482 4.831 4.350 -0.000 0.000 0.188 132 E C 0.641 177.159 176.600 -0.136 0.000 1.061 132 E CA 0.591 56.859 56.400 -0.220 0.000 0.933 132 E CB -1.278 28.231 29.700 -0.318 0.000 1.091 132 E HN 0.888 nan 8.360 nan 0.000 0.458 136 V N 5.951 125.935 119.914 0.117 0.000 2.427 136 V HA 0.461 4.580 4.120 -0.000 0.000 0.286 136 V C -0.773 175.537 176.094 0.361 0.000 1.034 136 V CA -0.514 61.942 62.300 0.260 0.000 0.893 136 V CB 1.389 33.306 31.823 0.157 0.000 0.982 136 V HN 0.446 nan 8.190 nan 0.000 0.452 137 Y N 3.461 123.957 120.300 0.327 0.000 2.387 137 Y HA 0.741 5.291 4.550 -0.000 0.000 0.336 137 Y C 0.161 176.321 175.900 0.434 0.000 1.067 137 Y CA -0.795 57.531 58.100 0.377 0.000 1.114 137 Y CB 2.225 40.864 38.460 0.299 0.000 1.208 137 Y HN 0.558 nan 8.280 nan 0.000 0.458 138 V N -0.731 119.501 119.914 0.530 0.000 3.087 138 V HA 0.541 4.660 4.120 -0.000 0.000 0.306 138 V C -0.910 175.189 176.094 0.010 0.000 1.187 138 V CA -1.343 61.146 62.300 0.314 0.000 0.999 138 V CB 1.776 33.627 31.823 0.046 0.000 1.049 138 V HN 0.665 nan 8.190 nan 0.000 0.431 139 E N 2.474 122.494 120.200 -0.300 0.000 2.392 139 E HA 0.464 4.814 4.350 -0.000 0.000 0.264 139 E C 1.271 177.615 176.600 -0.426 0.000 1.024 139 E CA 0.681 56.595 56.400 -0.810 0.000 0.903 139 E CB 1.652 31.031 29.700 -0.534 0.000 0.963 139 E HN 1.038 nan 8.360 nan 0.000 0.432 140 K N 3.892 124.063 120.400 -0.383 0.000 2.089 140 K HA -0.271 4.048 4.320 -0.000 0.000 0.210 140 K C 2.294 178.781 176.600 -0.188 0.000 1.048 140 K CA 2.908 59.066 56.287 -0.215 0.000 0.926 140 K CB -1.802 30.608 32.500 -0.151 0.000 0.714 140 K HN 0.696 nan 8.250 nan 0.000 0.448 141 K N 0.360 120.641 120.400 -0.198 0.000 2.152 141 K HA 0.249 4.569 4.320 -0.000 0.000 0.206 141 K C 2.724 179.207 176.600 -0.195 0.000 1.048 141 K CA 1.955 58.139 56.287 -0.171 0.000 0.933 141 K CB -1.612 30.790 32.500 -0.164 0.000 0.721 141 K HN 0.959 nan 8.250 nan 0.000 0.447 142 V N 0.259 120.024 119.914 -0.247 0.000 2.343 142 V HA -0.121 3.998 4.120 -0.000 0.000 0.247 142 V C 2.653 178.579 176.094 -0.280 0.000 1.051 142 V CA 2.470 64.580 62.300 -0.316 0.000 1.036 142 V CB -0.563 31.025 31.823 -0.391 0.000 0.654 142 V HN 0.352 nan 8.190 nan 0.000 0.451 143 L N 0.234 121.329 121.223 -0.212 0.000 2.395 143 L HA 0.161 4.501 4.340 -0.000 0.000 0.218 143 L C 3.005 179.836 176.870 -0.065 0.000 1.130 143 L CA 1.542 56.316 54.840 -0.112 0.000 0.826 143 L CB -1.558 40.438 42.059 -0.106 0.000 0.941 143 L HN 0.901 nan 8.230 nan 0.000 0.451 144 E N -0.140 120.004 120.200 -0.093 0.000 2.285 144 E HA -0.040 4.309 4.350 -0.000 0.000 0.194 144 E C 1.074 177.633 176.600 -0.068 0.000 0.997 144 E CA 0.775 57.133 56.400 -0.069 0.000 0.845 144 E CB -1.145 28.508 29.700 -0.078 0.000 0.782 144 E HN 0.800 nan 8.360 nan 0.000 0.491 145 D N 2.027 122.369 120.400 -0.097 0.000 2.531 145 D HA 0.153 4.792 4.640 -0.000 0.000 0.239 145 D C -0.770 175.492 176.300 -0.063 0.000 1.144 145 D CA -0.399 53.542 54.000 -0.098 0.000 0.869 145 D CB -0.118 40.594 40.800 -0.146 0.000 1.160 145 D HN 0.221 nan 8.370 nan 0.000 0.484 146 P HA -0.171 nan 4.420 nan 0.000 0.218 146 P C 1.713 178.997 177.300 -0.027 0.000 1.146 146 P CA 1.585 64.666 63.100 -0.032 0.000 0.813 146 P CB 0.134 31.814 31.700 -0.033 0.000 0.778 147 A N 0.217 123.008 122.820 -0.049 0.000 1.972 147 A HA 0.087 4.407 4.320 -0.000 0.000 0.219 147 A C 1.785 179.346 177.584 -0.040 0.000 1.169 147 A CA 1.566 53.571 52.037 -0.053 0.000 0.635 147 A CB -1.490 17.459 19.000 -0.085 0.000 0.810 147 A HN 0.266 nan 8.150 nan 0.000 0.446 152 E N 1.647 121.904 120.200 0.095 0.000 2.107 152 E HA -0.008 4.342 4.350 -0.000 0.000 0.191 152 E C 1.981 178.635 176.600 0.089 0.000 0.982 152 E CA 1.818 58.265 56.400 0.078 0.000 0.809 152 E CB -0.757 28.973 29.700 0.050 0.000 0.756 152 E HN 0.615 nan 8.360 nan 0.000 0.459 153 S N -0.546 115.218 115.700 0.107 0.000 2.382 153 S HA 0.059 4.528 4.470 -0.000 0.000 0.228 153 S C 1.792 176.489 174.600 0.162 0.000 1.027 153 S CA 1.437 59.704 58.200 0.112 0.000 0.991 153 S CB -0.406 62.859 63.200 0.108 0.000 0.823 153 S HN 0.453 nan 8.310 nan 0.000 0.469 154 F N 2.697 122.675 119.950 0.046 0.000 2.780 154 F HA 0.286 4.813 4.527 -0.000 0.000 0.299 154 F C 2.062 177.905 175.800 0.071 0.000 1.146 154 F CA 0.123 58.162 58.000 0.065 0.000 1.428 154 F CB -0.478 38.582 39.000 0.100 0.000 1.115 154 F HN 0.172 nan 8.300 nan 0.000 0.583 155 G N 0.435 109.257 108.800 0.037 0.000 2.469 155 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.219 155 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.219 155 G C 1.922 176.752 174.900 -0.116 0.000 1.150 155 G CA 0.891 45.975 45.100 -0.026 0.000 0.763 155 G HN 0.508 nan 8.290 nan 0.000 0.561 156 A N -0.054 122.692 122.820 -0.123 0.000 1.883 156 A HA 0.033 4.352 4.320 -0.000 0.000 0.217 156 A C 2.643 180.083 177.584 -0.240 0.000 1.186 156 A CA 2.094 54.047 52.037 -0.140 0.000 0.624 156 A CB -0.678 18.261 19.000 -0.101 0.000 0.822 156 A HN 0.299 nan 8.150 nan 0.000 0.444 157 V N 0.199 119.872 119.914 -0.403 0.000 2.323 157 V HA -0.182 3.938 4.120 -0.000 0.000 0.244 157 V C 3.160 178.876 176.094 -0.630 0.000 1.041 157 V CA 2.599 64.530 62.300 -0.614 0.000 1.025 157 V CB -1.262 30.087 31.823 -0.789 0.000 0.656 157 V HN 0.724 nan 8.190 nan 0.000 0.451 158 K N 0.624 120.685 120.400 -0.565 0.000 2.127 158 K HA -0.300 4.019 4.320 -0.000 0.000 0.208 158 K C 2.257 178.917 176.600 0.100 0.000 1.047 158 K CA 2.601 58.881 56.287 -0.012 0.000 0.927 158 K CB -1.317 31.192 32.500 0.015 0.000 0.716 158 K HN 0.642 nan 8.250 nan 0.000 0.450 159 K N 0.066 120.437 120.400 -0.048 0.000 2.296 159 K HA 0.150 4.470 4.320 -0.000 0.000 0.200 159 K C 2.515 179.088 176.600 -0.045 0.000 1.048 159 K CA 1.701 57.972 56.287 -0.025 0.000 0.966 159 K CB -0.915 31.557 32.500 -0.047 0.000 0.754 159 K HN 0.749 nan 8.250 nan 0.000 0.466 160 K N -0.080 120.237 120.400 -0.138 0.000 2.426 160 K HA 0.379 4.698 4.320 -0.000 0.000 0.193 160 K C 0.446 176.952 176.600 -0.156 0.000 1.028 160 K CA 0.021 56.205 56.287 -0.172 0.000 1.047 160 K CB -0.510 31.842 32.500 -0.247 0.000 0.821 160 K HN 0.410 nan 8.250 nan 0.000 0.513 161 F N -0.207 119.690 119.950 -0.087 0.000 2.450 161 F HA 0.273 4.800 4.527 -0.000 0.000 0.339 161 F C 0.891 176.627 175.800 -0.107 0.000 1.146 161 F CA -1.043 56.918 58.000 -0.065 0.000 1.267 161 F CB 0.916 39.918 39.000 0.003 0.000 1.178 161 F HN -0.016 nan 8.300 nan 0.000 0.585 162 C N 2.600 121.931 119.300 0.051 0.000 2.239 162 C HA 0.517 4.977 4.460 -0.000 0.000 0.325 162 C C 0.113 175.084 174.990 -0.031 0.000 1.231 162 C CA -0.645 58.247 59.018 -0.210 0.000 1.652 162 C CB -0.705 26.512 27.740 -0.873 0.000 2.284 162 C HN 0.832 nan 8.230 nan 0.000 0.499 163 T N 1.782 116.366 114.554 0.049 0.000 2.895 163 T HA 0.816 5.166 4.350 -0.000 0.000 0.283 163 T C -0.679 174.144 174.700 0.206 0.000 1.014 163 T CA -0.461 61.698 62.100 0.099 0.000 1.037 163 T CB 1.385 70.250 68.868 -0.005 0.000 1.006 163 T HN 0.577 nan 8.240 nan 0.000 0.468 164 F N -1.779 118.234 119.950 0.106 0.000 2.603 164 F HA 0.901 5.428 4.527 -0.000 0.000 0.317 164 F C -0.266 175.579 175.800 0.075 0.000 1.066 164 F CA -1.674 56.389 58.000 0.106 0.000 0.941 164 F CB 0.960 40.053 39.000 0.156 0.000 1.291 164 F HN 0.844 nan 8.300 nan 0.000 0.472 165 R N 0.681 121.237 120.500 0.094 0.000 2.295 165 R HA 0.638 4.978 4.340 -0.000 0.000 0.324 165 R C 0.511 176.897 176.300 0.143 0.000 0.968 165 R CA 0.038 56.140 56.100 0.004 0.000 0.837 165 R CB -0.316 30.001 30.300 0.029 0.000 1.133 165 R HN 1.184 nan 8.270 nan 0.000 0.450 166 E N 0.796 121.054 120.200 0.096 0.000 2.114 166 E HA -0.263 4.087 4.350 -0.000 0.000 0.199 166 E C 1.784 178.478 176.600 0.156 0.000 1.008 166 E CA 2.358 58.896 56.400 0.230 0.000 0.810 166 E CB -0.834 28.997 29.700 0.219 0.000 0.739 166 E HN 1.001 nan 8.360 nan 0.000 0.456 167 D N -2.356 118.102 120.400 0.097 0.000 2.350 167 D HA 0.251 4.891 4.640 -0.000 0.000 0.213 167 D C 1.627 177.959 176.300 0.053 0.000 1.031 167 D CA 0.878 54.918 54.000 0.067 0.000 0.861 167 D CB -0.312 40.519 40.800 0.050 0.000 0.926 167 D HN 0.581 nan 8.370 nan 0.000 0.520 168 Y N -0.710 119.630 120.300 0.066 0.000 2.638 168 Y HA 0.240 4.790 4.550 -0.000 0.000 0.275 168 Y C 0.218 176.153 175.900 0.059 0.000 1.122 168 Y CA -0.829 57.303 58.100 0.053 0.000 1.266 168 Y CB 0.561 39.049 38.460 0.047 0.000 1.317 168 Y HN 0.251 nan 8.280 nan 0.000 0.501 169 D N 0.912 121.374 120.400 0.103 0.000 2.168 169 D HA 0.280 4.920 4.640 -0.000 0.000 0.246 169 D C -1.438 174.882 176.300 0.033 0.000 1.050 169 D CA -0.170 53.891 54.000 0.102 0.000 0.857 169 D CB 1.635 42.555 40.800 0.200 0.000 1.169 169 D HN 0.189 nan 8.370 nan 0.000 0.453 170 D N 1.728 122.105 120.400 -0.038 0.000 2.427 170 D HA 0.184 4.824 4.640 -0.000 0.000 0.226 170 D C 0.770 176.960 176.300 -0.182 0.000 1.076 170 D CA -0.528 53.390 54.000 -0.137 0.000 0.849 170 D CB 0.665 41.397 40.800 -0.113 0.000 1.052 170 D HN 0.417 nan 8.370 nan 0.000 0.515 171 I N 0.451 120.813 120.570 -0.347 0.000 3.956 171 I HA 0.129 4.299 4.170 -0.000 0.000 0.333 171 I C 1.404 177.306 176.117 -0.358 0.000 1.302 171 I CA -0.404 60.670 61.300 -0.377 0.000 1.122 171 I CB 0.281 37.923 38.000 -0.597 0.000 1.013 171 I HN -0.009 nan 8.210 nan 0.000 0.405 172 S N 2.454 117.905 115.700 -0.415 0.000 2.409 172 S HA -0.256 4.214 4.470 -0.000 0.000 0.237 172 S C 1.238 175.865 174.600 0.045 0.000 1.060 172 S CA 2.593 60.626 58.200 -0.278 0.000 1.052 172 S CB -0.698 62.358 63.200 -0.240 0.000 0.871 172 S HN 0.742 nan 8.310 nan 0.000 0.465 173 N N -0.313 118.371 118.700 -0.026 0.000 2.204 173 N HA 0.195 4.935 4.740 -0.000 0.000 0.219 173 N C 1.113 176.619 175.510 -0.006 0.000 1.151 173 N CA -0.117 52.936 53.050 0.005 0.000 0.867 173 N CB 0.440 38.920 38.487 -0.012 0.000 1.043 173 N HN 0.378 nan 8.380 nan 0.000 0.516 174 Q N -0.065 119.704 119.800 -0.051 0.000 2.392 174 Q HA 0.204 4.544 4.340 -0.000 0.000 0.219 174 Q C -0.171 175.733 176.000 -0.160 0.000 0.895 174 Q CA 0.345 56.085 55.803 -0.105 0.000 0.929 174 Q CB 1.134 29.764 28.738 -0.181 0.000 1.077 174 Q HN 0.262 nan 8.270 nan 0.000 0.532 175 I N 1.827 122.335 120.570 -0.103 0.000 2.331 175 I HA 0.054 4.224 4.170 -0.000 0.000 0.292 175 I C 0.368 176.503 176.117 0.029 0.000 0.998 175 I CA 0.040 61.300 61.300 -0.066 0.000 1.267 175 I CB 1.201 39.222 38.000 0.035 0.000 1.386 175 I HN 0.022 nan 8.210 nan 0.000 0.476 176 D N 4.627 125.083 120.400 0.093 0.000 2.262 176 D HA 0.041 4.681 4.640 -0.000 0.000 0.212 176 D C -0.095 176.431 176.300 0.376 0.000 0.964 176 D CA 1.264 55.387 54.000 0.204 0.000 0.875 176 D CB 0.537 41.438 40.800 0.169 0.000 0.996 176 D HN 0.326 nan 8.370 nan 0.000 0.497 177 F N 0.555 120.574 119.950 0.115 0.000 2.608 177 F HA 0.461 4.988 4.527 -0.001 0.000 0.309 177 F C -1.789 174.062 175.800 0.085 0.000 1.103 177 F CA -1.502 56.598 58.000 0.167 0.000 0.954 177 F CB 1.209 40.313 39.000 0.173 0.000 1.267 177 F HN -0.335 nan 8.300 nan 0.000 0.444 178 I N 6.324 126.799 120.570 -0.158 0.000 2.433 178 I HA 0.491 4.661 4.170 -0.000 0.000 0.292 178 I C -0.859 174.994 176.117 -0.440 0.000 1.001 178 I CA -0.610 60.549 61.300 -0.235 0.000 1.119 178 I CB 1.999 39.941 38.000 -0.097 0.000 1.289 178 I HN 0.386 nan 8.210 nan 0.000 0.438 179 I N 5.029 125.437 120.570 -0.271 0.000 2.406 179 I HA 0.379 4.549 4.170 -0.000 0.000 0.290 179 I C -0.799 175.376 176.117 0.096 0.000 0.999 179 I CA -0.469 60.764 61.300 -0.112 0.000 1.124 179 I CB 1.760 39.717 38.000 -0.070 0.000 1.289 179 I HN 0.527 nan 8.210 nan 0.000 0.441 180 C N 6.213 125.618 119.300 0.175 0.000 2.329 180 C HA 0.745 5.205 4.460 -0.000 0.000 0.329 180 C C 0.605 175.750 174.990 0.259 0.000 1.275 180 C CA -0.608 58.535 59.018 0.208 0.000 1.726 180 C CB 0.850 28.706 27.740 0.194 0.000 2.291 180 C HN 0.642 nan 8.230 nan 0.000 0.514 181 L N 3.426 124.758 121.223 0.181 0.000 2.276 181 L HA 0.947 5.287 4.340 -0.000 0.000 0.286 181 L C 0.636 177.556 176.870 0.084 0.000 1.024 181 L CA 0.665 55.572 54.840 0.112 0.000 0.826 181 L CB -0.011 42.053 42.059 0.008 0.000 1.211 181 L HN 1.528 nan 8.230 nan 0.000 0.422 182 G N 1.668 110.537 108.800 0.115 0.000 2.746 182 G HA2 0.362 4.322 3.960 -0.000 0.000 0.685 182 G HA3 0.362 4.322 3.960 -0.000 0.000 0.685 182 G C 0.346 175.324 174.900 0.130 0.000 1.350 182 G CA -0.118 45.041 45.100 0.099 0.000 0.837 182 G HN 2.180 nan 8.290 nan 0.000 0.564 183 G N -0.984 107.886 108.800 0.117 0.000 2.829 183 G HA2 0.854 4.814 3.960 -0.000 0.000 0.173 183 G HA3 0.854 4.814 3.960 -0.000 0.000 0.173 183 G C 0.953 175.911 174.900 0.097 0.000 1.476 183 G CA 2.083 47.255 45.100 0.120 0.000 1.072 183 G HN 2.655 nan 8.290 nan 0.000 0.577 184 D N -2.082 118.374 120.400 0.094 0.000 3.798 184 D HA -0.095 4.545 4.640 -0.000 0.000 0.150 184 D C 1.818 178.175 176.300 0.095 0.000 0.953 184 D CA 1.880 55.928 54.000 0.081 0.000 1.089 184 D CB -1.587 39.244 40.800 0.052 0.000 0.535 184 D HN 1.661 nan 8.370 nan 0.000 0.563 185 G N -0.751 108.098 108.800 0.082 0.000 3.155 185 G HA2 0.330 4.290 3.960 -0.000 0.000 0.213 185 G HA3 0.330 4.290 3.960 -0.000 0.000 0.213 185 G C 1.555 176.545 174.900 0.151 0.000 1.196 185 G CA 2.239 47.404 45.100 0.108 0.000 0.846 185 G HN 1.646 nan 8.290 nan 0.000 0.516 186 T N -0.950 113.691 114.554 0.145 0.000 2.821 186 T HA -0.051 4.299 4.350 -0.000 0.000 0.267 186 T C 2.203 177.045 174.700 0.237 0.000 1.046 186 T CA 0.676 62.891 62.100 0.191 0.000 1.139 186 T CB -0.140 68.825 68.868 0.161 0.000 0.871 186 T HN 0.098 nan 8.240 nan 0.000 0.454 187 L N 0.245 121.583 121.223 0.191 0.000 2.240 187 L HA 0.296 4.636 4.340 -0.000 0.000 0.211 187 L C 2.576 179.552 176.870 0.175 0.000 1.106 187 L CA 0.762 55.708 54.840 0.176 0.000 0.793 187 L CB -0.533 41.618 42.059 0.153 0.000 0.927 187 L HN 0.227 nan 8.230 nan 0.000 0.446 188 L N -2.055 119.276 121.223 0.180 0.000 2.056 188 L HA -0.243 4.096 4.340 -0.000 0.000 0.207 188 L C 2.532 179.524 176.870 0.203 0.000 1.078 188 L CA 1.292 56.237 54.840 0.174 0.000 0.749 188 L CB -0.571 41.586 42.059 0.163 0.000 0.901 188 L HN 0.256 nan 8.230 nan 0.000 0.433 189 Y N 0.648 121.017 120.300 0.117 0.000 2.200 189 Y HA -0.231 4.318 4.550 -0.000 0.000 0.290 189 Y C 2.460 178.455 175.900 0.158 0.000 1.137 189 Y CA 1.131 59.304 58.100 0.123 0.000 1.163 189 Y CB -0.292 38.236 38.460 0.114 0.000 0.988 189 Y HN 0.101 nan 8.280 nan 0.000 0.518 190 A N -0.930 121.983 122.820 0.156 0.000 1.877 190 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 190 A C 2.522 180.232 177.584 0.210 0.000 1.186 190 A CA 2.016 54.160 52.037 0.179 0.000 0.620 190 A CB -1.499 17.619 19.000 0.198 0.000 0.822 190 A HN 0.499 nan 8.150 nan 0.000 0.443 191 S N 0.355 116.149 115.700 0.155 0.000 2.370 191 S HA -0.194 4.276 4.470 -0.000 0.000 0.226 191 S C 2.270 176.923 174.600 0.087 0.000 1.033 191 S CA 2.341 60.627 58.200 0.144 0.000 1.011 191 S CB -0.594 62.684 63.200 0.130 0.000 0.852 191 S HN 0.894 nan 8.310 nan 0.000 0.457 192 S N 1.259 116.971 115.700 0.020 0.000 2.402 192 S HA 0.066 4.535 4.470 -0.000 0.000 0.229 192 S C 1.844 176.344 174.600 -0.167 0.000 1.021 192 S CA 1.054 59.231 58.200 -0.038 0.000 0.974 192 S CB -0.722 62.471 63.200 -0.011 0.000 0.800 192 S HN 0.571 nan 8.310 nan 0.000 0.484 193 L N -0.846 120.198 121.223 -0.300 0.000 2.240 193 L HA 0.246 4.585 4.340 -0.000 0.000 0.211 193 L C -0.011 176.358 176.870 -0.836 0.000 1.106 193 L CA 0.598 55.078 54.840 -0.600 0.000 0.793 193 L CB -0.238 41.342 42.059 -0.798 0.000 0.927 193 L HN 0.250 nan 8.230 nan 0.000 0.446 194 F N -0.204 119.658 119.950 -0.147 0.000 2.363 194 F HA 0.274 4.801 4.527 -0.000 0.000 0.366 194 F C 1.031 176.752 175.800 -0.131 0.000 1.083 194 F CA -0.577 57.337 58.000 -0.143 0.000 1.176 194 F CB 0.745 39.672 39.000 -0.120 0.000 1.432 194 F HN -0.135 nan 8.300 nan 0.000 0.482 195 Q N 1.185 120.939 119.800 -0.077 0.000 2.403 195 Q HA 0.222 4.561 4.340 -0.000 0.000 0.203 195 Q C 1.154 177.059 176.000 -0.158 0.000 0.932 195 Q CA 0.204 55.959 55.803 -0.079 0.000 0.945 195 Q CB 0.867 29.542 28.738 -0.104 0.000 1.045 195 Q HN 0.820 nan 8.270 nan 0.000 0.511 196 G N -0.018 108.598 108.800 -0.307 0.000 3.356 196 G HA2 0.182 4.142 3.960 -0.000 0.000 0.178 196 G HA3 0.182 4.142 3.960 -0.000 0.000 0.178 196 G C -0.674 173.652 174.900 -0.956 0.000 1.175 196 G CA -0.321 44.257 45.100 -0.871 0.000 0.840 196 G HN 0.102 nan 8.290 nan 0.000 0.658 197 S N -0.767 114.433 115.700 -0.833 0.000 2.552 197 S HA 0.305 4.775 4.470 -0.000 0.000 0.289 197 S C -0.074 174.464 174.600 -0.103 0.000 1.304 197 S CA -0.395 57.650 58.200 -0.259 0.000 1.063 197 S CB 0.134 63.287 63.200 -0.079 0.000 0.848 197 S HN 0.460 nan 8.310 nan 0.000 0.499 198 V N 8.421 128.298 119.914 -0.062 0.000 2.398 198 V HA 0.399 4.518 4.120 -0.000 0.000 0.286 198 V C -2.039 173.917 176.094 -0.228 0.000 1.026 198 V CA -1.856 60.342 62.300 -0.170 0.000 0.868 198 V CB 1.132 32.911 31.823 -0.073 0.000 0.982 198 V HN 0.762 nan 8.190 nan 0.000 0.443 199 P HA 0.240 nan 4.420 nan 0.000 0.270 199 P C -2.688 174.554 177.300 -0.096 0.000 1.223 199 P CA -1.370 61.602 63.100 -0.212 0.000 0.785 199 P CB -0.266 31.283 31.700 -0.251 0.000 0.923 200 P HA -0.015 nan 4.420 nan 0.000 0.264 200 P C -0.457 176.988 177.300 0.241 0.000 1.183 200 P CA 0.542 63.717 63.100 0.124 0.000 0.763 200 P CB 0.242 32.007 31.700 0.108 0.000 0.807 204 F N 3.466 123.573 119.950 0.263 0.000 2.450 204 F HA 0.612 5.138 4.527 -0.000 0.000 0.332 204 F C 1.067 176.996 175.800 0.214 0.000 1.093 204 F CA -0.034 58.127 58.000 0.269 0.000 1.003 204 F CB 1.651 40.799 39.000 0.247 0.000 1.151 204 F HN 0.716 nan 8.300 nan 0.000 0.474 205 H N 1.808 121.090 119.070 0.355 0.000 2.492 205 H HA 0.766 5.322 4.556 -0.000 0.000 0.345 205 H C -0.484 174.959 175.328 0.191 0.000 1.136 205 H CA -0.558 55.614 56.048 0.205 0.000 1.202 205 H CB 1.214 31.053 29.762 0.128 0.000 1.524 205 H HN 0.693 nan 8.280 nan 0.000 0.506 206 L N 2.263 123.563 121.223 0.129 0.000 2.641 206 L HA 0.390 4.730 4.340 -0.000 0.000 0.207 206 L C 2.020 178.953 176.870 0.106 0.000 1.049 206 L CA 0.830 55.694 54.840 0.039 0.000 0.866 206 L CB -1.080 40.949 42.059 -0.051 0.000 1.264 206 L HN 0.775 nan 8.230 nan 0.000 0.483 207 G N 0.057 108.923 108.800 0.110 0.000 2.561 207 G HA2 0.408 4.367 3.960 -0.000 0.000 0.208 207 G HA3 0.408 4.367 3.960 -0.000 0.000 0.208 207 G C 0.986 175.957 174.900 0.120 0.000 1.510 207 G CA 1.163 46.316 45.100 0.088 0.000 0.941 207 G HN 1.191 nan 8.290 nan 0.000 0.478 208 S N -1.486 114.263 115.700 0.082 0.000 2.651 208 S HA 0.658 5.128 4.470 -0.000 0.000 0.291 208 S C 1.486 176.050 174.600 -0.061 0.000 1.141 208 S CA 0.108 58.316 58.200 0.015 0.000 1.027 208 S CB 0.962 64.152 63.200 -0.016 0.000 1.043 208 S HN 1.435 nan 8.310 nan 0.000 0.530 209 L N 1.402 122.466 121.223 -0.265 0.000 2.043 209 L HA 0.359 4.699 4.340 -0.000 0.000 0.212 209 L C 2.089 178.775 176.870 -0.306 0.000 1.075 209 L CA 2.487 57.007 54.840 -0.535 0.000 0.752 209 L CB -2.177 39.589 42.059 -0.489 0.000 0.891 209 L HN 2.467 nan 8.230 nan 0.000 0.432 210 G N -2.184 106.486 108.800 -0.216 0.000 2.641 210 G HA2 -0.275 3.684 3.960 -0.000 0.000 0.254 210 G HA3 -0.275 3.684 3.960 -0.000 0.000 0.254 210 G C 0.185 174.944 174.900 -0.235 0.000 1.315 210 G CA 0.627 45.658 45.100 -0.114 0.000 0.907 210 G HN 0.870 nan 8.290 nan 0.000 0.572 211 F N -0.489 119.443 119.950 -0.029 0.000 2.727 211 F HA 0.402 4.929 4.527 -0.000 0.000 0.302 211 F C 2.150 177.975 175.800 0.043 0.000 1.107 211 F CA 0.385 58.374 58.000 -0.019 0.000 1.277 211 F CB 0.438 39.441 39.000 0.005 0.000 1.079 211 F HN 0.204 nan 8.300 nan 0.000 0.594 212 L N -0.730 120.615 121.223 0.203 0.000 2.766 212 L HA 0.240 4.580 4.340 -0.000 0.000 0.242 212 L C 0.257 177.221 176.870 0.157 0.000 1.136 212 L CA 0.156 55.103 54.840 0.178 0.000 0.933 212 L CB 0.033 42.198 42.059 0.176 0.000 1.241 212 L HN -0.031 nan 8.230 nan 0.000 0.522 213 T N -3.106 111.531 114.554 0.139 0.000 3.331 213 T HA 0.312 4.661 4.350 -0.000 0.000 0.381 213 T C -1.954 172.856 174.700 0.184 0.000 1.656 213 T CA -1.540 60.677 62.100 0.195 0.000 1.453 213 T CB 0.999 70.010 68.868 0.239 0.000 1.066 213 T HN -0.131 nan 8.240 nan 0.000 0.655 214 P HA 0.114 nan 4.420 nan 0.000 0.227 214 P C 0.062 177.348 177.300 -0.022 0.000 1.161 214 P CA -0.012 63.057 63.100 -0.052 0.000 0.788 214 P CB 0.021 31.586 31.700 -0.226 0.000 0.822 215 F N 1.289 121.268 119.950 0.048 0.000 2.412 215 F HA 0.455 4.982 4.527 -0.001 0.000 0.348 215 F C 1.635 177.465 175.800 0.049 0.000 1.102 215 F CA -0.437 57.515 58.000 -0.080 0.000 1.196 215 F CB 0.052 38.654 39.000 -0.664 0.000 1.144 215 F HN -0.122 nan 8.300 nan 0.000 0.541 216 S N 2.522 118.372 115.700 0.250 0.000 2.562 216 S HA 0.273 4.743 4.470 -0.000 0.000 0.275 216 S C 0.461 175.312 174.600 0.419 0.000 1.281 216 S CA -0.583 57.655 58.200 0.064 0.000 1.045 216 S CB 0.102 63.373 63.200 0.119 0.000 0.962 216 S HN 0.679 nan 8.310 nan 0.000 0.503 217 F N 1.720 121.782 119.950 0.186 0.000 2.604 217 F HA 0.173 4.700 4.527 -0.000 0.000 0.298 217 F C 1.591 177.497 175.800 0.177 0.000 1.131 217 F CA 1.338 59.420 58.000 0.136 0.000 1.457 217 F CB -0.381 38.541 39.000 -0.130 0.000 1.095 217 F HN 0.747 nan 8.300 nan 0.000 0.574 218 E N 0.678 120.985 120.200 0.179 0.000 2.366 218 E HA 0.308 4.658 4.350 -0.000 0.000 0.266 218 E C 0.726 177.366 176.600 0.067 0.000 1.015 218 E CA 0.356 56.820 56.400 0.107 0.000 0.906 218 E CB -1.265 28.497 29.700 0.105 0.000 0.979 218 E HN 0.784 nan 8.360 nan 0.000 0.443 219 N N 0.333 119.026 118.700 -0.011 0.000 2.758 219 N HA -0.198 4.542 4.740 -0.000 0.000 0.248 219 N C 0.891 176.327 175.510 -0.123 0.000 1.076 219 N CA 1.859 54.859 53.050 -0.084 0.000 0.696 219 N CB -2.781 35.693 38.487 -0.022 0.000 0.979 219 N HN 1.745 nan 8.380 nan 0.000 0.550 220 F N -2.614 117.136 119.950 -0.333 0.000 2.171 220 F HA 0.070 4.597 4.527 -0.000 0.000 0.300 220 F C 2.403 178.028 175.800 -0.293 0.000 1.090 220 F CA 2.655 60.426 58.000 -0.381 0.000 1.293 220 F CB -0.891 37.398 39.000 -1.185 0.000 1.013 220 F HN 0.680 nan 8.300 nan 0.000 0.486 221 Q N 1.516 120.544 119.800 -1.287 0.000 2.030 221 Q HA -0.140 4.200 4.340 -0.000 0.000 0.204 221 Q C 2.602 178.360 176.000 -0.403 0.000 0.986 221 Q CA 2.913 58.035 55.803 -1.135 0.000 0.843 221 Q CB -1.742 26.299 28.738 -1.162 0.000 0.904 221 Q HN 0.773 nan 8.270 nan 0.000 0.420 222 S N 0.537 116.079 115.700 -0.264 0.000 2.382 222 S HA -0.230 4.240 4.470 -0.000 0.000 0.228 222 S C 2.148 176.738 174.600 -0.017 0.000 1.027 222 S CA 1.589 59.731 58.200 -0.098 0.000 0.991 222 S CB -0.240 62.919 63.200 -0.070 0.000 0.823 222 S HN 0.754 nan 8.310 nan 0.000 0.469 223 Q N 0.128 119.937 119.800 0.014 0.000 2.046 223 Q HA -0.037 4.302 4.340 -0.000 0.000 0.200 223 Q C 2.293 178.340 176.000 0.079 0.000 0.975 223 Q CA 1.350 57.209 55.803 0.094 0.000 0.836 223 Q CB -0.368 28.474 28.738 0.174 0.000 0.896 223 Q HN 0.523 nan 8.270 nan 0.000 0.428 224 V N 0.892 120.874 119.914 0.113 0.000 2.287 224 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 224 V C 2.228 178.394 176.094 0.119 0.000 1.053 224 V CA 2.237 64.654 62.300 0.196 0.000 1.027 224 V CB -0.859 31.142 31.823 0.298 0.000 0.646 224 V HN 0.446 nan 8.190 nan 0.000 0.447 225 T N -0.461 114.137 114.554 0.073 0.000 2.746 225 T HA -0.253 4.096 4.350 -0.000 0.000 0.267 225 T C 2.255 176.966 174.700 0.019 0.000 1.039 225 T CA 2.097 64.216 62.100 0.032 0.000 1.142 225 T CB -0.469 68.412 68.868 0.023 0.000 0.866 225 T HN 0.695 nan 8.240 nan 0.000 0.444 226 Q N 0.604 120.429 119.800 0.043 0.000 2.167 226 Q HA 0.176 4.515 4.340 -0.000 0.000 0.202 226 Q C 2.561 178.610 176.000 0.082 0.000 0.970 226 Q CA 1.616 57.456 55.803 0.061 0.000 0.855 226 Q CB -1.561 27.225 28.738 0.080 0.000 0.911 226 Q HN 0.692 nan 8.270 nan 0.000 0.438 227 V N -0.125 119.838 119.914 0.082 0.000 2.379 227 V HA -0.033 4.086 4.120 -0.000 0.000 0.245 227 V C 2.516 178.671 176.094 0.102 0.000 1.044 227 V CA 1.909 64.274 62.300 0.108 0.000 1.036 227 V CB -0.267 31.619 31.823 0.104 0.000 0.664 227 V HN 0.579 nan 8.190 nan 0.000 0.453 228 I N -0.485 120.026 120.570 -0.098 0.000 2.193 228 I HA -0.185 3.984 4.170 -0.000 0.000 0.240 228 I C 2.444 178.430 176.117 -0.220 0.000 1.084 228 I CA 1.901 62.975 61.300 -0.378 0.000 1.365 228 I CB -0.059 37.703 38.000 -0.396 0.000 1.064 228 I HN 0.542 nan 8.210 nan 0.000 0.410 229 E N 0.805 120.961 120.200 -0.073 0.000 2.299 229 E HA -0.002 4.348 4.350 -0.000 0.000 0.193 229 E C 1.205 177.842 176.600 0.061 0.000 0.998 229 E CA 0.399 56.789 56.400 -0.018 0.000 0.851 229 E CB 0.232 29.920 29.700 -0.020 0.000 0.795 229 E HN 0.457 nan 8.360 nan 0.000 0.492 230 G N -0.003 108.856 108.800 0.099 0.000 2.828 230 G HA2 0.259 4.218 3.960 -0.000 0.000 0.244 230 G HA3 0.259 4.218 3.960 -0.000 0.000 0.244 230 G C -0.533 174.445 174.900 0.130 0.000 1.365 230 G CA -0.690 44.471 45.100 0.103 0.000 1.041 230 G HN 0.127 nan 8.290 nan 0.000 0.560 231 N N 0.493 119.242 118.700 0.082 0.000 2.918 231 N HA 0.477 5.217 4.740 -0.000 0.000 0.270 231 N C 0.088 175.624 175.510 0.044 0.000 1.536 231 N CA -0.468 52.609 53.050 0.045 0.000 0.877 231 N CB 1.430 39.931 38.487 0.024 0.000 1.190 231 N HN 0.658 nan 8.380 nan 0.000 0.492 232 A N 1.018 123.878 122.820 0.067 0.000 2.520 232 A HA 0.457 4.777 4.320 -0.000 0.000 0.235 232 A C 0.737 178.358 177.584 0.062 0.000 1.065 232 A CA -0.218 51.875 52.037 0.093 0.000 0.764 232 A CB 0.207 19.295 19.000 0.146 0.000 1.002 232 A HN 0.509 nan 8.150 nan 0.000 0.502 233 A N 1.158 124.023 122.820 0.074 0.000 2.351 233 A HA 0.564 4.884 4.320 -0.000 0.000 0.257 233 A C 0.285 177.908 177.584 0.064 0.000 1.087 233 A CA 0.324 52.392 52.037 0.053 0.000 0.798 233 A CB 0.018 19.046 19.000 0.048 0.000 1.033 233 A HN 2.198 nan 8.150 nan 0.000 0.488 234 V N -0.690 119.251 119.914 0.045 0.000 3.007 234 V HA 0.761 4.881 4.120 -0.000 0.000 0.311 234 V C -0.635 175.489 176.094 0.050 0.000 1.120 234 V CA -0.827 61.504 62.300 0.051 0.000 0.980 234 V CB 1.459 33.297 31.823 0.026 0.000 1.033 234 V HN 0.653 nan 8.190 nan 0.000 0.429 235 V N 4.066 124.016 119.914 0.060 0.000 2.384 235 V HA 0.415 4.535 4.120 -0.000 0.000 0.287 235 V C 0.032 176.155 176.094 0.048 0.000 1.020 235 V CA -0.406 61.929 62.300 0.058 0.000 0.850 235 V CB 1.419 33.279 31.823 0.062 0.000 0.987 235 V HN 0.780 nan 8.190 nan 0.000 0.436 236 L N 6.434 127.679 121.223 0.036 0.000 2.358 236 L HA 0.415 4.755 4.340 -0.000 0.000 0.274 236 L C 0.690 177.581 176.870 0.035 0.000 1.136 236 L CA -0.275 54.585 54.840 0.033 0.000 0.970 236 L CB -0.047 42.025 42.059 0.023 0.000 1.314 236 L HN 0.577 nan 8.230 nan 0.000 0.427 237 R N 1.940 122.466 120.500 0.044 0.000 2.402 237 R HA 0.092 4.432 4.340 -0.000 0.000 0.331 237 R C 0.693 177.023 176.300 0.050 0.000 1.040 237 R CA -0.205 55.921 56.100 0.044 0.000 0.980 237 R CB 0.285 30.620 30.300 0.059 0.000 0.967 237 R HN 0.604 nan 8.270 nan 0.000 0.440 238 S N 3.794 119.518 115.700 0.040 0.000 2.573 238 S HA 0.156 4.626 4.470 -0.000 0.000 0.277 238 S C 0.256 174.894 174.600 0.062 0.000 1.346 238 S CA -0.348 57.879 58.200 0.046 0.000 1.034 238 S CB 1.256 64.474 63.200 0.031 0.000 0.879 238 S HN 0.561 nan 8.310 nan 0.000 0.528 239 R N 0.510 121.055 120.500 0.076 0.000 2.888 239 R HA 0.606 4.946 4.340 -0.000 0.000 0.266 239 R C -1.034 175.322 176.300 0.094 0.000 1.020 239 R CA -0.925 55.232 56.100 0.095 0.000 0.963 239 R CB 1.274 31.645 30.300 0.119 0.000 1.197 239 R HN 0.603 nan 8.270 nan 0.000 0.481 240 L N 1.188 122.477 121.223 0.110 0.000 2.325 240 L HA 0.485 4.825 4.340 -0.000 0.000 0.278 240 L C -0.011 176.941 176.870 0.136 0.000 1.023 240 L CA -0.673 54.234 54.840 0.111 0.000 0.811 240 L CB 1.475 43.602 42.059 0.114 0.000 1.249 240 L HN 0.343 nan 8.230 nan 0.000 0.431 241 K N 2.276 122.748 120.400 0.120 0.000 2.227 241 K HA 0.543 4.863 4.320 -0.000 0.000 0.280 241 K C -1.391 175.299 176.600 0.151 0.000 1.041 241 K CA -0.474 55.889 56.287 0.127 0.000 0.905 241 K CB 1.234 33.788 32.500 0.090 0.000 1.068 241 K HN 0.386 nan 8.250 nan 0.000 0.470 242 V N 5.564 125.600 119.914 0.204 0.000 2.407 242 V HA 0.390 4.510 4.120 -0.000 0.000 0.291 242 V C -0.317 175.933 176.094 0.260 0.000 1.018 242 V CA -0.840 61.621 62.300 0.269 0.000 0.842 242 V CB 1.341 33.421 31.823 0.429 0.000 0.996 242 V HN 0.747 nan 8.190 nan 0.000 0.426 243 R N 3.154 123.768 120.500 0.191 0.000 2.265 243 R HA 0.648 4.988 4.340 -0.000 0.000 0.328 243 R C -1.196 175.205 176.300 0.168 0.000 0.969 243 R CA -0.474 55.710 56.100 0.141 0.000 0.832 243 R CB 1.978 32.324 30.300 0.077 0.000 1.139 243 R HN 0.568 nan 8.270 nan 0.000 0.457 244 V N 5.230 125.266 119.914 0.204 0.000 2.318 244 V HA 0.222 4.342 4.120 -0.000 0.000 0.271 244 V C -0.008 176.152 176.094 0.111 0.000 1.030 244 V CA -0.694 61.721 62.300 0.192 0.000 0.844 244 V CB 1.489 33.489 31.823 0.295 0.000 1.015 244 V HN 0.428 nan 8.190 nan 0.000 0.460 245 V N 4.935 124.892 119.914 0.072 0.000 2.383 245 V HA 0.709 4.829 4.120 -0.000 0.000 0.275 245 V C 0.425 176.539 176.094 0.033 0.000 1.036 245 V CA -0.431 61.893 62.300 0.041 0.000 0.889 245 V CB 1.196 33.033 31.823 0.023 0.000 0.985 245 V HN 0.929 nan 8.190 nan 0.000 0.459 246 K N 2.365 122.781 120.400 0.027 0.000 2.397 246 K HA 0.794 5.114 4.320 -0.000 0.000 0.253 246 K C -0.057 176.550 176.600 0.012 0.000 0.932 246 K CA -0.168 56.130 56.287 0.018 0.000 0.795 246 K CB 1.259 33.773 32.500 0.022 0.000 1.159 246 K HN 0.992 nan 8.250 nan 0.000 0.424 247 E N 2.580 122.785 120.200 0.008 0.000 2.299 247 E HA 0.505 4.855 4.350 -0.000 0.000 0.272 247 E C 0.298 176.901 176.600 0.006 0.000 1.043 247 E CA -0.414 55.990 56.400 0.007 0.000 0.895 247 E CB -0.153 29.552 29.700 0.007 0.000 1.011 247 E HN 0.576 nan 8.360 nan 0.000 0.432 275 K N -1.796 118.604 120.400 -0.001 0.000 2.469 275 K HA 0.999 5.319 4.320 -0.000 0.000 0.254 275 K C -0.433 176.168 176.600 0.001 0.000 0.939 275 K CA 0.300 56.587 56.287 0.001 0.000 0.812 275 K CB 1.065 33.565 32.500 0.000 0.000 1.301 275 K HN 2.049 nan 8.250 nan 0.000 0.433 276 Q N 0.086 119.889 119.800 0.005 0.000 2.331 276 Q HA 0.824 5.164 4.340 -0.000 0.000 0.267 276 Q C -0.013 175.992 176.000 0.008 0.000 1.006 276 Q CA -0.391 55.414 55.803 0.004 0.000 0.818 276 Q CB 1.368 30.110 28.738 0.007 0.000 1.276 276 Q HN 2.057 nan 8.270 nan 0.000 0.450 280 Y N 0.743 120.965 120.300 -0.130 0.000 2.477 280 Y HA 0.425 4.974 4.550 -0.000 0.000 0.347 280 Y C -0.386 175.507 175.900 -0.013 0.000 0.981 280 Y CA -1.002 56.993 58.100 -0.174 0.000 1.033 280 Y CB 2.028 40.176 38.460 -0.520 0.000 1.245 280 Y HN 0.315 nan 8.280 nan 0.000 0.455 281 Q N 3.173 123.067 119.800 0.156 0.000 2.325 281 Q HA 0.510 4.849 4.340 -0.000 0.000 0.262 281 Q C -0.769 175.343 176.000 0.187 0.000 0.968 281 Q CA -0.781 55.119 55.803 0.161 0.000 0.877 281 Q CB 2.438 31.253 28.738 0.127 0.000 1.253 281 Q HN 0.634 nan 8.270 nan 0.000 0.448 282 V N 0.958 120.991 119.914 0.198 0.000 2.459 282 V HA 0.338 4.458 4.120 -0.000 0.000 0.295 282 V C 0.517 176.698 176.094 0.145 0.000 1.029 282 V CA -0.765 61.649 62.300 0.190 0.000 0.874 282 V CB 1.438 33.390 31.823 0.216 0.000 0.985 282 V HN 0.707 nan 8.190 nan 0.000 0.438 283 L N 4.081 125.384 121.223 0.134 0.000 2.102 283 L HA 0.238 4.578 4.340 -0.000 0.000 0.202 283 L C 1.923 178.853 176.870 0.100 0.000 1.076 283 L CA 1.745 56.653 54.840 0.115 0.000 0.761 283 L CB -0.535 41.595 42.059 0.117 0.000 0.921 283 L HN 0.819 nan 8.230 nan 0.000 0.444 284 N N -0.490 118.272 118.700 0.103 0.000 2.319 284 N HA 0.049 4.788 4.740 -0.000 0.000 0.189 284 N C 0.197 175.757 175.510 0.085 0.000 1.042 284 N CA 1.110 54.213 53.050 0.088 0.000 0.879 284 N CB 0.126 38.668 38.487 0.092 0.000 1.052 284 N HN 0.533 nan 8.380 nan 0.000 0.446 285 E N -0.614 119.644 120.200 0.096 0.000 2.442 285 E HA 0.304 4.653 4.350 -0.000 0.000 0.278 285 E C -1.482 175.161 176.600 0.072 0.000 1.082 285 E CA -0.776 55.673 56.400 0.082 0.000 0.861 285 E CB 1.686 31.434 29.700 0.081 0.000 1.462 285 E HN -0.144 nan 8.360 nan 0.000 0.458 286 V N 0.854 120.788 119.914 0.033 0.000 2.482 286 V HA 0.482 4.602 4.120 -0.000 0.000 0.295 286 V C -1.356 174.699 176.094 -0.065 0.000 1.026 286 V CA -0.499 61.765 62.300 -0.059 0.000 0.856 286 V CB 1.276 33.082 31.823 -0.029 0.000 1.001 286 V HN 0.551 nan 8.190 nan 0.000 0.424 287 V N 8.072 127.925 119.914 -0.102 0.000 2.435 287 V HA 0.577 4.696 4.120 -0.000 0.000 0.290 287 V C -0.351 175.703 176.094 -0.067 0.000 1.030 287 V CA -0.440 61.847 62.300 -0.021 0.000 0.881 287 V CB 1.667 33.538 31.823 0.080 0.000 0.983 287 V HN 0.771 nan 8.190 nan 0.000 0.445 288 I N 5.003 125.564 120.570 -0.014 0.000 2.420 288 I HA 0.447 4.617 4.170 -0.000 0.000 0.282 288 I C -0.566 175.582 176.117 0.051 0.000 1.019 288 I CA -0.176 61.126 61.300 0.002 0.000 1.130 288 I CB 1.438 39.437 38.000 -0.001 0.000 1.262 288 I HN 0.802 nan 8.210 nan 0.000 0.454 289 D N 4.208 124.665 120.400 0.095 0.000 2.423 289 D HA 0.611 5.251 4.640 -0.000 0.000 0.235 289 D C -0.170 176.232 176.300 0.170 0.000 1.011 289 D CA -1.195 52.875 54.000 0.116 0.000 0.963 289 D CB 0.866 41.730 40.800 0.106 0.000 1.349 289 D HN 0.402 nan 8.370 nan 0.000 0.508 290 R N -0.303 120.283 120.500 0.144 0.000 2.679 290 R HA 0.586 4.925 4.340 -0.000 0.000 0.269 290 R C 0.548 176.976 176.300 0.213 0.000 1.076 290 R CA -0.879 55.320 56.100 0.164 0.000 1.160 290 R CB 0.154 30.527 30.300 0.122 0.000 1.054 290 R HN 0.458 nan 8.270 nan 0.000 0.507 291 G N 1.299 110.255 108.800 0.259 0.000 2.504 291 G HA2 0.393 4.352 3.960 -0.000 0.000 0.288 291 G HA3 0.393 4.352 3.960 -0.000 0.000 0.288 291 G C -1.840 173.107 174.900 0.079 0.000 1.182 291 G CA -1.404 43.852 45.100 0.261 0.000 0.894 291 G HN 0.644 nan 8.290 nan 0.000 0.521 296 L N 2.271 123.621 121.223 0.212 0.000 2.276 296 L HA 0.776 5.116 4.340 -0.000 0.000 0.286 296 L C 0.441 177.374 176.870 0.106 0.000 1.024 296 L CA -0.357 54.563 54.840 0.134 0.000 0.826 296 L CB 0.336 42.455 42.059 0.101 0.000 1.211 296 L HN 0.218 nan 8.230 nan 0.000 0.422 297 S N 1.957 117.716 115.700 0.098 0.000 2.600 297 S HA 0.500 4.970 4.470 -0.000 0.000 0.265 297 S C 0.239 174.879 174.600 0.067 0.000 1.325 297 S CA -0.103 58.146 58.200 0.081 0.000 1.002 297 S CB 0.557 63.806 63.200 0.081 0.000 0.921 297 S HN 0.772 nan 8.310 nan 0.000 0.554 298 N N -0.176 118.556 118.700 0.054 0.000 2.726 298 N HA 0.392 5.131 4.740 -0.000 0.000 0.253 298 N C -1.857 173.679 175.510 0.044 0.000 1.530 298 N CA -0.187 52.894 53.050 0.051 0.000 0.772 298 N CB 1.302 39.824 38.487 0.058 0.000 1.220 298 N HN 0.440 nan 8.380 nan 0.000 0.508 299 V N 0.952 120.894 119.914 0.046 0.000 2.384 299 V HA 0.346 4.466 4.120 -0.000 0.000 0.287 299 V C -0.498 175.620 176.094 0.041 0.000 1.020 299 V CA -0.719 61.609 62.300 0.047 0.000 0.850 299 V CB 1.523 33.375 31.823 0.049 0.000 0.987 299 V HN 0.344 nan 8.190 nan 0.000 0.436 300 D N 3.683 124.115 120.400 0.053 0.000 2.277 300 D HA 0.397 5.037 4.640 -0.000 0.000 0.249 300 D C -0.380 175.928 176.300 0.014 0.000 1.134 300 D CA 0.082 54.080 54.000 -0.004 0.000 0.863 300 D CB 1.889 42.726 40.800 0.062 0.000 1.143 300 D HN 0.257 nan 8.370 nan 0.000 0.458 301 V N 3.829 123.679 119.914 -0.107 0.000 2.357 301 V HA 0.299 4.419 4.120 -0.000 0.000 0.284 301 V C -0.626 175.372 176.094 -0.161 0.000 1.018 301 V CA -0.796 61.489 62.300 -0.024 0.000 0.841 301 V CB 0.291 32.129 31.823 0.024 0.000 0.991 301 V HN 0.366 nan 8.190 nan 0.000 0.437 302 Y N 3.417 123.737 120.300 0.035 0.000 2.360 302 Y HA 0.748 5.298 4.550 -0.000 0.000 0.337 302 Y C 0.363 176.292 175.900 0.048 0.000 1.039 302 Y CA -0.672 57.450 58.100 0.037 0.000 1.109 302 Y CB 1.904 40.376 38.460 0.019 0.000 1.201 302 Y HN 0.628 nan 8.280 nan 0.000 0.458 303 L N 1.507 122.848 121.223 0.197 0.000 2.342 303 L HA 0.639 4.979 4.340 -0.000 0.000 0.276 303 L C -0.010 176.975 176.870 0.192 0.000 0.997 303 L CA -1.154 53.780 54.840 0.157 0.000 0.838 303 L CB 0.693 42.818 42.059 0.111 0.000 1.224 303 L HN 0.827 nan 8.230 nan 0.000 0.416 304 D N 3.018 123.499 120.400 0.135 0.000 2.689 304 D HA -0.123 4.517 4.640 -0.000 0.000 0.237 304 D C 1.387 177.693 176.300 0.009 0.000 1.148 304 D CA 2.483 56.541 54.000 0.096 0.000 0.656 304 D CB -1.029 39.852 40.800 0.134 0.000 1.050 304 D HN 2.111 nan 8.370 nan 0.000 0.426 305 G N -0.698 108.107 108.800 0.008 0.000 2.234 305 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.260 305 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.260 305 G C 0.142 175.018 174.900 -0.041 0.000 0.987 305 G CA 0.383 45.436 45.100 -0.079 0.000 0.625 305 G HN 0.633 nan 8.290 nan 0.000 0.532 306 H N -0.125 119.046 119.070 0.168 0.000 2.604 306 H HA 0.415 4.971 4.556 -0.000 0.000 0.306 306 H C 0.304 175.665 175.328 0.057 0.000 1.075 306 H CA -0.597 55.520 56.048 0.114 0.000 1.357 306 H CB 1.706 31.492 29.762 0.040 0.000 1.426 306 H HN 0.234 nan 8.280 nan 0.000 0.470 307 L N 4.230 125.470 121.223 0.027 0.000 2.530 307 L HA 0.041 4.381 4.340 -0.000 0.000 0.273 307 L C 1.146 177.895 176.870 -0.203 0.000 1.141 307 L CA 0.385 54.983 54.840 -0.402 0.000 0.905 307 L CB -0.668 41.122 42.059 -0.449 0.000 1.202 307 L HN 0.662 nan 8.230 nan 0.000 0.473 308 I N 2.905 123.351 120.570 -0.205 0.000 2.296 308 I HA 0.162 4.332 4.170 -0.000 0.000 0.242 308 I C 1.248 177.245 176.117 -0.200 0.000 1.087 308 I CA 1.727 62.943 61.300 -0.141 0.000 1.393 308 I CB -0.609 37.341 38.000 -0.083 0.000 1.093 308 I HN 0.766 nan 8.210 nan 0.000 0.421 309 T N -1.928 112.486 114.554 -0.233 0.000 2.733 309 T HA 0.476 4.825 4.350 -0.000 0.000 0.312 309 T C -1.146 173.443 174.700 -0.186 0.000 1.590 309 T CA 0.242 62.195 62.100 -0.246 0.000 1.005 309 T CB 1.275 69.905 68.868 -0.396 0.000 1.528 309 T HN 0.470 nan 8.240 nan 0.000 0.496 310 T N 2.248 116.718 114.554 -0.139 0.000 2.756 310 T HA 0.523 4.873 4.350 -0.000 0.000 0.290 310 T C -0.179 174.510 174.700 -0.019 0.000 0.985 310 T CA -0.374 61.687 62.100 -0.065 0.000 0.955 310 T CB 0.911 69.753 68.868 -0.043 0.000 0.930 310 T HN 0.474 nan 8.240 nan 0.000 0.451 311 V N 5.464 125.406 119.914 0.047 0.000 2.455 311 V HA 0.218 4.338 4.120 -0.000 0.000 0.273 311 V C 0.209 176.361 176.094 0.097 0.000 1.045 311 V CA -0.158 62.222 62.300 0.133 0.000 0.976 311 V CB 0.626 32.560 31.823 0.186 0.000 0.993 311 V HN 0.804 nan 8.190 nan 0.000 0.475 312 Q N 4.064 123.926 119.800 0.103 0.000 2.320 312 Q HA 0.698 5.037 4.340 -0.000 0.000 0.268 312 Q C 0.203 176.254 176.000 0.085 0.000 1.023 312 Q CA -0.268 55.582 55.803 0.079 0.000 0.744 312 Q CB 2.351 31.122 28.738 0.056 0.000 1.246 312 Q HN 0.988 nan 8.270 nan 0.000 0.462 313 G N 1.679 110.527 108.800 0.079 0.000 2.368 313 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.269 313 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.269 313 G C -0.642 174.304 174.900 0.077 0.000 1.291 313 G CA -0.619 44.519 45.100 0.064 0.000 0.903 313 G HN 0.397 nan 8.290 nan 0.000 0.483 314 D N 0.295 120.732 120.400 0.062 0.000 2.219 314 D HA 0.364 5.004 4.640 -0.000 0.000 0.205 314 D C 1.435 177.777 176.300 0.070 0.000 0.970 314 D CA 2.586 56.633 54.000 0.077 0.000 0.851 314 D CB 0.244 41.085 40.800 0.068 0.000 0.943 314 D HN 1.281 nan 8.370 nan 0.000 0.488 315 G N -1.474 107.353 108.800 0.045 0.000 2.332 315 G HA2 0.218 4.177 3.960 -0.000 0.000 0.265 315 G HA3 0.218 4.177 3.960 -0.000 0.000 0.265 315 G C -1.890 173.011 174.900 0.001 0.000 1.329 315 G CA -0.171 44.954 45.100 0.042 0.000 0.949 315 G HN 0.199 nan 8.290 nan 0.000 0.476 316 V N 0.114 120.027 119.914 -0.002 0.000 2.888 316 V HA 0.765 4.884 4.120 -0.000 0.000 0.309 316 V C -1.013 175.054 176.094 -0.045 0.000 1.114 316 V CA -0.896 61.382 62.300 -0.037 0.000 0.940 316 V CB 1.673 33.508 31.823 0.021 0.000 1.021 316 V HN 0.792 nan 8.190 nan 0.000 0.426 317 I N 6.176 126.690 120.570 -0.094 0.000 2.354 317 I HA 0.519 4.688 4.170 -0.000 0.000 0.292 317 I C -0.627 175.463 176.117 -0.045 0.000 0.989 317 I CA -0.831 60.423 61.300 -0.077 0.000 1.188 317 I CB 1.901 39.799 38.000 -0.170 0.000 1.342 317 I HN 0.292 nan 8.210 nan 0.000 0.457 318 V N 5.663 125.572 119.914 -0.008 0.000 2.313 318 V HA 0.429 4.549 4.120 -0.000 0.000 0.278 318 V C -0.007 176.101 176.094 0.023 0.000 1.017 318 V CA -0.294 62.014 62.300 0.013 0.000 0.823 318 V CB 1.018 32.861 31.823 0.033 0.000 1.010 318 V HN 0.887 nan 8.190 nan 0.000 0.443 319 S N 2.530 118.239 115.700 0.015 0.000 2.677 319 S HA 0.824 5.294 4.470 -0.000 0.000 0.304 319 S C -0.037 174.578 174.600 0.025 0.000 1.108 319 S CA -0.748 57.467 58.200 0.025 0.000 0.944 319 S CB 2.045 65.251 63.200 0.010 0.000 1.127 319 S HN 0.763 nan 8.310 nan 0.000 0.511 320 T N -2.252 112.321 114.554 0.032 0.000 2.927 320 T HA 0.515 4.864 4.350 -0.000 0.000 0.281 320 T C -2.312 172.392 174.700 0.007 0.000 0.998 320 T CA -2.026 60.090 62.100 0.026 0.000 1.019 320 T CB 0.638 69.532 68.868 0.042 0.000 1.061 320 T HN 0.249 nan 8.240 nan 0.000 0.518 321 P HA -0.065 nan 4.420 nan 0.000 0.218 321 P C 1.482 178.765 177.300 -0.029 0.000 1.146 321 P CA 1.074 64.152 63.100 -0.036 0.000 0.813 321 P CB -0.219 31.441 31.700 -0.066 0.000 0.778 322 T N -1.321 113.232 114.554 -0.002 0.000 2.821 322 T HA -0.074 4.276 4.350 -0.000 0.000 0.267 322 T C 1.930 176.644 174.700 0.022 0.000 1.046 322 T CA 1.689 63.804 62.100 0.025 0.000 1.139 322 T CB -1.116 67.784 68.868 0.052 0.000 0.871 322 T HN 0.200 nan 8.240 nan 0.000 0.454 323 G N 1.216 110.031 108.800 0.025 0.000 2.848 323 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.208 323 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.208 323 G C 1.718 176.620 174.900 0.004 0.000 1.152 323 G CA 0.853 45.971 45.100 0.030 0.000 0.789 323 G HN 0.604 nan 8.290 nan 0.000 0.531 324 S N 0.642 116.330 115.700 -0.021 0.000 2.423 324 S HA -0.139 4.331 4.470 -0.000 0.000 0.231 324 S C 2.169 176.725 174.600 -0.072 0.000 1.014 324 S CA 1.780 59.957 58.200 -0.038 0.000 0.965 324 S CB -0.587 62.597 63.200 -0.027 0.000 0.785 324 S HN 0.386 nan 8.310 nan 0.000 0.495 325 T N -1.426 113.053 114.554 -0.126 0.000 3.107 325 T HA 0.664 5.013 4.350 -0.000 0.000 0.249 325 T C 0.953 175.619 174.700 -0.058 0.000 1.096 325 T CA 0.175 62.160 62.100 -0.192 0.000 1.012 325 T CB 0.003 68.574 68.868 -0.494 0.000 0.977 325 T HN 0.554 nan 8.240 nan 0.000 0.527 326 A N 0.942 123.761 122.820 -0.001 0.000 3.453 326 A HA 0.524 4.843 4.320 -0.000 0.000 0.159 326 A C 1.382 179.035 177.584 0.115 0.000 1.974 326 A CA -0.287 51.788 52.037 0.062 0.000 1.121 326 A CB -1.044 18.005 19.000 0.081 0.000 1.879 326 A HN 0.170 nan 8.150 nan 0.000 0.752 327 Y N 0.345 120.637 120.300 -0.013 0.000 2.114 327 Y HA -0.226 4.324 4.550 -0.001 0.000 0.282 327 Y C 2.710 178.593 175.900 -0.027 0.000 1.165 327 Y CA 1.760 59.849 58.100 -0.018 0.000 1.148 327 Y CB -1.097 37.352 38.460 -0.018 0.000 0.972 327 Y HN 0.454 nan 8.280 nan 0.000 0.504 328 A N 0.253 123.019 122.820 -0.090 0.000 1.986 328 A HA -0.161 4.159 4.320 -0.000 0.000 0.220 328 A C 2.539 180.045 177.584 -0.130 0.000 1.171 328 A CA 2.160 54.087 52.037 -0.183 0.000 0.640 328 A CB -1.433 17.502 19.000 -0.109 0.000 0.811 328 A HN 0.588 nan 8.150 nan 0.000 0.451 329 A N -0.144 122.640 122.820 -0.060 0.000 1.908 329 A HA 0.096 4.416 4.320 -0.000 0.000 0.218 329 A C 2.473 180.032 177.584 -0.041 0.000 1.181 329 A CA 2.200 54.211 52.037 -0.043 0.000 0.627 329 A CB -0.990 17.996 19.000 -0.024 0.000 0.818 329 A HN 1.166 nan 8.150 nan 0.000 0.445 330 A N -0.846 121.961 122.820 -0.022 0.000 2.067 330 A HA 0.338 4.657 4.320 -0.000 0.000 0.219 330 A C 2.061 179.606 177.584 -0.065 0.000 1.158 330 A CA 1.547 53.581 52.037 -0.004 0.000 0.661 330 A CB -0.538 18.518 19.000 0.092 0.000 0.801 330 A HN 1.100 nan 8.150 nan 0.000 0.452 331 A N -1.899 120.825 122.820 -0.160 0.000 2.379 331 A HA 0.464 4.784 4.320 -0.000 0.000 0.236 331 A C 1.491 178.981 177.584 -0.158 0.000 1.272 331 A CA 0.954 52.869 52.037 -0.204 0.000 0.886 331 A CB -0.696 18.085 19.000 -0.364 0.000 0.962 331 A HN 1.739 nan 8.150 nan 0.000 0.504 332 G N -1.911 106.823 108.800 -0.112 0.000 2.159 332 G HA2 0.134 4.093 3.960 -0.000 0.000 0.227 332 G HA3 0.134 4.093 3.960 -0.000 0.000 0.227 332 G C 0.472 175.324 174.900 -0.080 0.000 0.986 332 G CA 0.167 45.215 45.100 -0.087 0.000 0.651 332 G HN 1.473 nan 8.290 nan 0.000 0.523 333 A N -0.013 122.754 122.820 -0.088 0.000 2.296 333 A HA 0.846 5.166 4.320 -0.000 0.000 0.264 333 A C 0.996 178.558 177.584 -0.037 0.000 1.097 333 A CA 0.923 52.919 52.037 -0.068 0.000 0.811 333 A CB 0.528 19.481 19.000 -0.079 0.000 1.072 333 A HN 0.981 nan 8.150 nan 0.000 0.495 337 H N 8.371 126.947 119.070 -0.824 0.000 3.034 337 H HA 0.105 4.661 4.556 -0.000 0.000 0.324 337 H C -1.642 173.308 175.328 -0.631 0.000 1.015 337 H CA -0.520 54.717 56.048 -1.351 0.000 1.429 337 H CB 1.567 30.640 29.762 -1.148 0.000 1.429 337 H HN 0.329 nan 8.280 nan 0.000 0.585 338 P HA -0.107 nan 4.420 nan 0.000 0.231 338 P C 0.492 177.780 177.300 -0.021 0.000 1.158 338 P CA 0.766 63.732 63.100 -0.224 0.000 0.763 338 P CB 0.459 32.041 31.700 -0.198 0.000 0.805 339 N N -0.610 118.208 118.700 0.197 0.000 2.353 339 N HA 0.025 4.765 4.740 -0.000 0.000 0.185 339 N C 0.097 175.604 175.510 -0.004 0.000 1.098 339 N CA 0.162 53.267 53.050 0.092 0.000 0.872 339 N CB -0.068 38.449 38.487 0.050 0.000 0.970 339 N HN 0.023 nan 8.380 nan 0.000 0.467 340 V N 3.992 123.892 119.914 -0.025 0.000 2.427 340 V HA 0.179 4.299 4.120 -0.000 0.000 0.268 340 V C -2.014 174.060 176.094 -0.034 0.000 1.046 340 V CA -1.376 60.892 62.300 -0.053 0.000 0.970 340 V CB 0.803 32.581 31.823 -0.075 0.000 1.001 340 V HN 0.056 nan 8.190 nan 0.000 0.476 341 P HA 0.550 nan 4.420 nan 0.000 0.280 341 P C -0.526 176.765 177.300 -0.014 0.000 1.300 341 P CA 0.186 63.276 63.100 -0.016 0.000 0.785 341 P CB 1.127 32.818 31.700 -0.014 0.000 0.874 342 A N 3.732 126.547 122.820 -0.009 0.000 2.567 342 A HA 0.721 5.041 4.320 -0.000 0.000 0.291 342 A C -1.271 176.316 177.584 0.005 0.000 1.048 342 A CA -0.600 51.434 52.037 -0.004 0.000 0.661 342 A CB 0.736 19.729 19.000 -0.011 0.000 1.288 342 A HN 0.369 nan 8.150 nan 0.000 0.424 346 T N 6.583 121.063 114.554 -0.125 0.000 2.809 346 T HA 0.452 4.801 4.350 -0.000 0.000 0.296 346 T C -2.616 171.898 174.700 -0.311 0.000 1.015 346 T CA -1.402 60.563 62.100 -0.224 0.000 0.954 346 T CB 1.529 70.278 68.868 -0.198 0.000 0.950 346 T HN 0.194 nan 8.240 nan 0.000 0.450 347 P HA 0.319 nan 4.420 nan 0.000 0.275 347 P C -0.679 176.426 177.300 -0.325 0.000 1.228 347 P CA -0.463 62.337 63.100 -0.499 0.000 0.786 347 P CB 0.770 31.873 31.700 -0.994 0.000 0.927 348 I N 2.388 122.832 120.570 -0.209 0.000 2.312 348 I HA 0.160 4.330 4.170 -0.000 0.000 0.290 348 I C 0.395 176.457 176.117 -0.093 0.000 1.008 348 I CA -0.594 60.611 61.300 -0.157 0.000 1.226 348 I CB 0.103 38.043 38.000 -0.099 0.000 1.371 348 I HN 0.425 nan 8.210 nan 0.000 0.468 349 C N 6.086 125.333 119.300 -0.089 0.000 3.563 349 C HA -0.103 4.357 4.460 -0.000 0.000 0.284 349 C C -1.567 173.400 174.990 -0.039 0.000 1.356 349 C CA -0.941 58.046 59.018 -0.052 0.000 2.166 349 C CB -2.666 25.063 27.740 -0.018 0.000 1.399 349 C HN 0.572 nan 8.230 nan 0.000 0.583 350 P HA 0.237 nan 4.420 nan 0.000 0.269 350 P C 0.962 178.279 177.300 0.029 0.000 1.209 350 P CA 1.308 64.415 63.100 0.011 0.000 0.776 350 P CB 0.409 32.118 31.700 0.015 0.000 0.876 351 H N 0.399 119.499 119.070 0.050 0.000 2.389 351 H HA 0.080 4.635 4.556 -0.000 0.000 0.299 351 H C 1.594 176.941 175.328 0.032 0.000 1.081 351 H CA 1.361 57.423 56.048 0.023 0.000 1.345 351 H CB -0.797 28.979 29.762 0.023 0.000 1.393 351 H HN 0.734 nan 8.280 nan 0.000 0.520 352 S N 0.484 116.227 115.700 0.072 0.000 2.411 352 S HA 0.543 5.013 4.470 -0.000 0.000 0.294 352 S C 1.352 176.006 174.600 0.090 0.000 1.115 352 S CA -0.416 57.826 58.200 0.070 0.000 1.071 352 S CB 0.224 63.466 63.200 0.069 0.000 0.967 352 S HN 0.453 nan 8.310 nan 0.000 0.488 353 L N 2.156 123.407 121.223 0.047 0.000 2.275 353 L HA -0.100 4.240 4.340 -0.000 0.000 0.215 353 L C 2.315 179.216 176.870 0.051 0.000 1.119 353 L CA 1.025 55.885 54.840 0.034 0.000 0.790 353 L CB -0.260 41.806 42.059 0.011 0.000 0.919 353 L HN 0.663 nan 8.230 nan 0.000 0.443 354 S N -0.551 115.189 115.700 0.066 0.000 2.481 354 S HA -0.114 4.356 4.470 -0.000 0.000 0.231 354 S C 0.894 175.582 174.600 0.146 0.000 0.996 354 S CA 0.161 58.404 58.200 0.071 0.000 0.942 354 S CB -0.402 62.823 63.200 0.041 0.000 0.768 354 S HN 0.353 nan 8.310 nan 0.000 0.520 355 F N 3.951 123.886 119.950 -0.024 0.000 2.600 355 F HA 0.339 4.866 4.527 -0.000 0.000 0.345 355 F C 0.985 176.769 175.800 -0.028 0.000 1.271 355 F CA -1.034 56.950 58.000 -0.026 0.000 1.138 355 F CB -0.322 38.662 39.000 -0.027 0.000 1.449 355 F HN 0.156 nan 8.300 nan 0.000 0.645 356 R N 5.394 126.017 120.500 0.205 0.000 2.560 356 R HA 0.432 4.772 4.340 -0.000 0.000 0.270 356 R C -2.793 173.487 176.300 -0.032 0.000 1.074 356 R CA -1.740 54.379 56.100 0.032 0.000 1.140 356 R CB -0.903 29.425 30.300 0.047 0.000 1.073 356 R HN 0.418 nan 8.270 nan 0.000 0.527 357 P HA 0.211 nan 4.420 nan 0.000 0.267 357 P C -0.746 176.547 177.300 -0.012 0.000 1.200 357 P CA 0.045 63.084 63.100 -0.101 0.000 0.772 357 P CB 0.384 32.027 31.700 -0.094 0.000 0.855 358 I N 1.926 122.502 120.570 0.009 0.000 2.569 358 I HA 0.312 4.482 4.170 -0.000 0.000 0.296 358 I C -0.699 175.430 176.117 0.020 0.000 1.028 358 I CA -0.847 60.479 61.300 0.042 0.000 1.082 358 I CB 2.185 40.247 38.000 0.103 0.000 1.264 358 I HN -0.038 nan 8.210 nan 0.000 0.429 359 V N 6.728 126.651 119.914 0.016 0.000 2.444 359 V HA 0.493 4.612 4.120 -0.000 0.000 0.294 359 V C -0.210 175.891 176.094 0.012 0.000 1.022 359 V CA -0.641 61.664 62.300 0.008 0.000 0.850 359 V CB 1.705 33.528 31.823 -0.001 0.000 0.992 359 V HN 0.494 nan 8.190 nan 0.000 0.426 360 V N 3.535 123.458 119.914 0.015 0.000 3.019 360 V HA 0.789 4.908 4.120 -0.000 0.000 0.317 360 V C -2.724 173.377 176.094 0.011 0.000 1.094 360 V CA -2.987 59.323 62.300 0.016 0.000 1.000 360 V CB 1.740 33.579 31.823 0.027 0.000 1.060 360 V HN 0.639 nan 8.190 nan 0.000 0.443 361 P HA 0.272 nan 4.420 nan 0.000 0.269 361 P C 0.625 177.932 177.300 0.011 0.000 1.209 361 P CA 0.356 63.460 63.100 0.006 0.000 0.776 361 P CB 0.824 32.527 31.700 0.004 0.000 0.876 362 A N 2.980 125.804 122.820 0.007 0.000 2.070 362 A HA -0.056 4.264 4.320 -0.000 0.000 0.220 362 A C 2.037 179.628 177.584 0.013 0.000 1.159 362 A CA 1.896 53.939 52.037 0.010 0.000 0.656 362 A CB -1.489 17.514 19.000 0.004 0.000 0.800 362 A HN 0.656 nan 8.150 nan 0.000 0.453 363 G N -0.403 108.403 108.800 0.010 0.000 2.985 363 G HA2 0.330 4.290 3.960 -0.000 0.000 0.209 363 G HA3 0.330 4.290 3.960 -0.000 0.000 0.209 363 G C 0.659 175.571 174.900 0.020 0.000 1.165 363 G CA 0.606 45.713 45.100 0.011 0.000 0.776 363 G HN 0.831 nan 8.290 nan 0.000 0.541 364 V N -1.786 118.144 119.914 0.028 0.000 2.953 364 V HA 0.619 4.739 4.120 -0.000 0.000 0.304 364 V C -0.464 175.656 176.094 0.044 0.000 1.073 364 V CA -1.211 61.113 62.300 0.039 0.000 1.064 364 V CB 1.881 33.733 31.823 0.047 0.000 1.047 364 V HN 0.174 nan 8.190 nan 0.000 0.478 365 E N 2.511 122.742 120.200 0.051 0.000 2.145 365 E HA 0.572 4.922 4.350 -0.000 0.000 0.270 365 E C -1.443 175.200 176.600 0.071 0.000 0.906 365 E CA -0.754 55.678 56.400 0.052 0.000 0.761 365 E CB 1.589 31.311 29.700 0.037 0.000 1.116 365 E HN 0.789 nan 8.360 nan 0.000 0.408 366 L N 4.500 125.769 121.223 0.078 0.000 2.307 366 L HA 0.434 4.774 4.340 -0.000 0.000 0.282 366 L C -0.212 176.720 176.870 0.103 0.000 1.051 366 L CA -0.138 54.762 54.840 0.100 0.000 0.804 366 L CB 1.294 43.408 42.059 0.091 0.000 1.197 366 L HN 0.451 nan 8.230 nan 0.000 0.431 367 K N 4.210 124.696 120.400 0.143 0.000 2.463 367 K HA 0.662 4.982 4.320 -0.000 0.000 0.255 367 K C -1.133 175.592 176.600 0.208 0.000 0.942 367 K CA -0.386 55.973 56.287 0.120 0.000 0.814 367 K CB 1.052 33.558 32.500 0.010 0.000 1.122 367 K HN 0.489 nan 8.250 nan 0.000 0.425 371 S N 2.874 118.643 115.700 0.115 0.000 2.560 371 S HA 0.221 4.691 4.470 -0.000 0.000 0.284 371 S C -1.241 173.477 174.600 0.197 0.000 1.327 371 S CA -0.725 57.554 58.200 0.131 0.000 1.055 371 S CB 0.862 64.114 63.200 0.088 0.000 0.868 371 S HN 0.527 nan 8.310 nan 0.000 0.506 372 P HA -0.054 nan 4.420 nan 0.000 0.218 372 P C 0.978 178.290 177.300 0.020 0.000 1.148 372 P CA 1.816 64.951 63.100 0.059 0.000 0.822 372 P CB -0.216 31.496 31.700 0.019 0.000 0.784 373 E N 0.018 120.258 120.200 0.066 0.000 2.502 373 E HA 0.276 4.626 4.350 -0.000 0.000 0.194 373 E C 1.269 177.935 176.600 0.110 0.000 1.062 373 E CA 0.346 56.780 56.400 0.056 0.000 0.867 373 E CB -0.973 28.751 29.700 0.041 0.000 0.888 373 E HN 0.439 nan 8.360 nan 0.000 0.510 374 A N 0.183 123.126 122.820 0.206 0.000 2.545 374 A HA 0.469 4.788 4.320 -0.000 0.000 0.253 374 A C 1.889 179.603 177.584 0.218 0.000 1.074 374 A CA 0.649 52.800 52.037 0.190 0.000 0.760 374 A CB -0.108 18.972 19.000 0.133 0.000 1.005 374 A HN 0.708 nan 8.150 nan 0.000 0.506 375 R N 2.105 122.680 120.500 0.124 0.000 2.100 375 R HA 0.193 4.532 4.340 -0.000 0.000 0.220 375 R C 0.966 177.317 176.300 0.086 0.000 1.091 375 R CA 1.817 57.979 56.100 0.103 0.000 0.986 375 R CB -1.556 28.788 30.300 0.072 0.000 0.888 375 R HN 1.390 nan 8.270 nan 0.000 0.444 376 N N 0.338 119.074 118.700 0.060 0.000 2.432 376 N HA 0.527 5.267 4.740 -0.000 0.000 0.292 376 N C 0.244 175.742 175.510 -0.021 0.000 1.193 376 N CA -0.029 53.045 53.050 0.039 0.000 0.878 376 N CB 1.425 39.949 38.487 0.061 0.000 1.252 376 N HN 0.625 nan 8.380 nan 0.000 0.520 377 T N -2.257 112.273 114.554 -0.040 0.000 2.874 377 T HA 0.748 5.097 4.350 -0.000 0.000 0.281 377 T C 0.506 175.141 174.700 -0.109 0.000 0.994 377 T CA 0.074 62.078 62.100 -0.160 0.000 1.015 377 T CB 0.945 69.660 68.868 -0.255 0.000 1.028 377 T HN 1.221 nan 8.240 nan 0.000 0.523 378 A N 0.382 123.071 122.820 -0.219 0.000 2.313 378 A HA 0.774 5.093 4.320 -0.000 0.000 0.323 378 A C -1.617 175.751 177.584 -0.361 0.000 1.133 378 A CA -1.239 50.735 52.037 -0.104 0.000 0.847 378 A CB 0.828 19.795 19.000 -0.054 0.000 1.308 378 A HN 0.874 nan 8.150 nan 0.000 0.475 379 W N -0.759 120.516 121.300 -0.043 0.000 2.883 379 W HA 0.558 5.218 4.660 0.000 0.000 0.335 379 W C -0.619 175.840 176.519 -0.100 0.000 1.083 379 W CA -0.476 56.836 57.345 -0.056 0.000 1.233 379 W CB 2.016 31.448 29.460 -0.047 0.000 1.412 379 W HN 0.523 nan 8.180 nan 0.000 0.490 380 V N 2.982 122.912 119.914 0.026 0.000 2.513 380 V HA 0.801 4.921 4.120 -0.000 0.000 0.299 380 V C -0.685 175.170 176.094 -0.399 0.000 1.035 380 V CA -0.312 61.855 62.300 -0.221 0.000 0.889 380 V CB 1.820 33.472 31.823 -0.285 0.000 0.988 380 V HN 0.496 nan 8.190 nan 0.000 0.440 381 S N 5.344 120.682 115.700 -0.603 0.000 2.536 381 S HA 0.753 5.223 4.470 -0.000 0.000 0.287 381 S C -1.328 172.808 174.600 -0.773 0.000 1.101 381 S CA -0.298 57.596 58.200 -0.510 0.000 0.950 381 S CB 1.434 64.527 63.200 -0.178 0.000 1.056 381 S HN 0.562 nan 8.310 nan 0.000 0.481 382 F N 1.956 121.869 119.950 -0.061 0.000 2.430 382 F HA 0.355 4.881 4.527 -0.001 0.000 0.362 382 F C 0.300 176.110 175.800 0.018 0.000 1.103 382 F CA -0.835 57.142 58.000 -0.038 0.000 1.045 382 F CB 0.797 39.729 39.000 -0.114 0.000 1.276 382 F HN 0.458 nan 8.300 nan 0.000 0.444 383 D N 2.379 122.858 120.400 0.132 0.000 2.723 383 D HA -0.183 4.457 4.640 -0.000 0.000 0.236 383 D C 1.434 177.779 176.300 0.076 0.000 1.138 383 D CA 1.688 55.755 54.000 0.111 0.000 0.676 383 D CB -0.970 39.916 40.800 0.143 0.000 1.069 383 D HN 1.057 nan 8.370 nan 0.000 0.430 384 G N -1.650 107.166 108.800 0.027 0.000 2.189 384 G HA2 -0.392 3.568 3.960 -0.000 0.000 0.267 384 G HA3 -0.392 3.568 3.960 -0.000 0.000 0.267 384 G C 0.538 175.453 174.900 0.024 0.000 0.975 384 G CA 0.911 46.003 45.100 -0.013 0.000 0.644 384 G HN 0.602 nan 8.290 nan 0.000 0.537 385 R N -1.163 119.390 120.500 0.087 0.000 2.902 385 R HA 0.746 5.086 4.340 -0.000 0.000 0.258 385 R C 0.934 177.349 176.300 0.191 0.000 1.071 385 R CA -0.172 56.001 56.100 0.122 0.000 1.024 385 R CB 1.043 31.427 30.300 0.141 0.000 1.184 385 R HN 1.012 nan 8.270 nan 0.000 0.492 386 K N -0.335 120.172 120.400 0.179 0.000 3.077 386 K HA -0.192 4.127 4.320 -0.000 0.000 0.264 386 K C 0.180 176.930 176.600 0.250 0.000 1.008 386 K CA 1.198 57.611 56.287 0.211 0.000 0.740 386 K CB -1.912 30.705 32.500 0.195 0.000 1.273 386 K HN 0.636 nan 8.250 nan 0.000 0.477 387 R N 1.444 122.044 120.500 0.167 0.000 2.538 387 R HA 0.035 4.375 4.340 -0.000 0.000 0.282 387 R C 0.560 177.026 176.300 0.276 0.000 1.009 387 R CA 0.761 56.962 56.100 0.168 0.000 1.063 387 R CB 0.340 30.699 30.300 0.099 0.000 0.945 387 R HN 0.665 nan 8.270 nan 0.000 0.414 388 Q N 2.294 122.282 119.800 0.313 0.000 2.377 388 Q HA 0.233 4.573 4.340 -0.000 0.000 0.279 388 Q C -1.451 174.563 176.000 0.025 0.000 1.049 388 Q CA -1.036 54.920 55.803 0.254 0.000 0.825 388 Q CB 1.460 30.302 28.738 0.173 0.000 1.401 388 Q HN 0.601 nan 8.270 nan 0.000 0.404 389 E N 0.989 120.930 120.200 -0.430 0.000 2.373 389 E HA 0.431 4.781 4.350 -0.000 0.000 0.267 389 E C -0.856 175.446 176.600 -0.498 0.000 1.032 389 E CA 0.069 55.847 56.400 -1.037 0.000 0.889 389 E CB 0.975 29.966 29.700 -1.180 0.000 0.984 389 E HN 0.567 nan 8.360 nan 0.000 0.425 390 I N 3.907 124.181 120.570 -0.494 0.000 2.354 390 I HA 0.446 4.616 4.170 -0.000 0.000 0.286 390 I C -0.032 175.908 176.117 -0.296 0.000 1.007 390 I CA -0.489 60.646 61.300 -0.275 0.000 1.167 390 I CB 1.055 38.944 38.000 -0.184 0.000 1.320 390 I HN 0.598 nan 8.210 nan 0.000 0.458 391 R N 3.272 123.640 120.500 -0.219 0.000 2.705 391 R HA 0.612 4.952 4.340 -0.000 0.000 0.246 391 R C -0.376 175.825 176.300 -0.164 0.000 1.142 391 R CA -0.955 55.022 56.100 -0.205 0.000 1.114 391 R CB 0.730 30.957 30.300 -0.121 0.000 1.256 391 R HN 0.827 nan 8.270 nan 0.000 0.536 392 H N 0.120 119.166 119.070 -0.040 0.000 2.886 392 H HA 0.059 4.615 4.556 -0.000 0.000 0.329 392 H C 1.155 176.472 175.328 -0.018 0.000 1.044 392 H CA 1.669 57.705 56.048 -0.020 0.000 1.456 392 H CB 1.149 30.904 29.762 -0.012 0.000 1.464 392 H HN 0.937 nan 8.280 nan 0.000 0.573 393 G N 3.828 112.696 108.800 0.113 0.000 2.234 393 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.235 393 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.235 393 G C -0.067 174.847 174.900 0.024 0.000 0.997 393 G CA -0.013 45.120 45.100 0.055 0.000 0.623 393 G HN 0.560 nan 8.290 nan 0.000 0.514 394 D N 1.267 121.674 120.400 0.010 0.000 2.302 394 D HA 0.561 5.201 4.640 -0.000 0.000 0.248 394 D C 0.643 176.947 176.300 0.007 0.000 1.094 394 D CA 0.873 54.873 54.000 0.001 0.000 0.897 394 D CB 1.617 42.404 40.800 -0.022 0.000 1.200 394 D HN 0.659 nan 8.370 nan 0.000 0.429 395 S N 0.648 116.359 115.700 0.017 0.000 2.568 395 S HA 0.745 5.215 4.470 -0.000 0.000 0.293 395 S C -0.595 174.036 174.600 0.052 0.000 1.089 395 S CA -0.939 57.275 58.200 0.024 0.000 0.945 395 S CB 1.131 64.331 63.200 -0.001 0.000 1.077 395 S HN 0.333 nan 8.310 nan 0.000 0.485 396 I N 2.215 122.824 120.570 0.065 0.000 2.410 396 I HA 0.374 4.544 4.170 -0.000 0.000 0.286 396 I C -0.461 175.710 176.117 0.091 0.000 1.009 396 I CA -0.416 60.943 61.300 0.098 0.000 1.111 396 I CB 2.055 40.111 38.000 0.093 0.000 1.262 396 I HN 0.589 nan 8.210 nan 0.000 0.443 397 S N 7.139 122.898 115.700 0.097 0.000 2.433 397 S HA 0.661 5.130 4.470 -0.000 0.000 0.310 397 S C -0.320 174.341 174.600 0.100 0.000 1.097 397 S CA -0.477 57.772 58.200 0.081 0.000 1.103 397 S CB 1.022 64.254 63.200 0.054 0.000 0.992 397 S HN 0.346 nan 8.310 nan 0.000 0.469 398 I N 3.186 123.812 120.570 0.093 0.000 2.433 398 I HA 0.554 4.724 4.170 -0.000 0.000 0.292 398 I C 0.248 176.411 176.117 0.077 0.000 1.001 398 I CA -0.335 61.023 61.300 0.097 0.000 1.119 398 I CB 2.088 40.147 38.000 0.098 0.000 1.289 398 I HN 0.651 nan 8.210 nan 0.000 0.438 399 T N -0.094 114.503 114.554 0.072 0.000 2.841 399 T HA 0.421 4.770 4.350 -0.000 0.000 0.296 399 T C -0.342 174.390 174.700 0.053 0.000 1.166 399 T CA -0.837 61.295 62.100 0.053 0.000 1.007 399 T CB 1.571 70.462 68.868 0.039 0.000 1.253 399 T HN 0.343 nan 8.240 nan 0.000 0.511 400 T N 2.449 117.025 114.554 0.037 0.000 2.851 400 T HA 0.416 4.766 4.350 -0.000 0.000 0.298 400 T C 0.666 175.380 174.700 0.024 0.000 0.977 400 T CA -0.126 61.994 62.100 0.034 0.000 1.126 400 T CB 0.846 69.727 68.868 0.021 0.000 0.916 400 T HN 0.832 nan 8.240 nan 0.000 0.529 401 S N 1.020 116.744 115.700 0.040 0.000 2.584 401 S HA 0.022 4.492 4.470 -0.000 0.000 0.270 401 S C 1.649 176.228 174.600 -0.035 0.000 1.346 401 S CA -0.639 57.581 58.200 0.032 0.000 1.018 401 S CB -0.045 63.218 63.200 0.105 0.000 0.899 401 S HN 0.957 nan 8.310 nan 0.000 0.542 402 C N 2.622 121.824 119.300 -0.164 0.000 2.697 402 C HA 0.483 4.942 4.460 -0.000 0.000 0.267 402 C C -0.056 174.757 174.990 -0.295 0.000 1.278 402 C CA -0.866 57.984 59.018 -0.279 0.000 1.708 402 C CB -2.009 25.478 27.740 -0.423 0.000 1.860 402 C HN 0.719 nan 8.230 nan 0.000 0.589 403 Y N 2.758 123.072 120.300 0.023 0.000 2.919 403 Y HA 0.505 5.055 4.550 -0.001 0.000 0.341 403 Y C -2.280 173.637 175.900 0.029 0.000 1.045 403 Y CA -3.289 54.825 58.100 0.024 0.000 1.218 403 Y CB 0.119 38.598 38.460 0.031 0.000 1.137 403 Y HN 0.209 nan 8.280 nan 0.000 0.577 404 P HA 0.162 nan 4.420 nan 0.000 0.276 404 P C -0.503 176.851 177.300 0.089 0.000 1.252 404 P CA -0.611 62.548 63.100 0.097 0.000 0.802 404 P CB 1.915 33.651 31.700 0.060 0.000 1.035 405 L N 3.066 124.336 121.223 0.077 0.000 2.278 405 L HA 0.350 4.690 4.340 -0.000 0.000 0.287 405 L C -2.205 174.696 176.870 0.052 0.000 1.072 405 L CA -2.160 52.718 54.840 0.063 0.000 0.819 405 L CB 0.751 42.856 42.059 0.077 0.000 1.176 405 L HN 0.193 nan 8.230 nan 0.000 0.435 406 P HA 0.099 nan 4.420 nan 0.000 0.280 406 P C -0.803 176.536 177.300 0.066 0.000 1.386 406 P CA -0.163 62.957 63.100 0.034 0.000 0.899 406 P CB 1.103 32.801 31.700 -0.002 0.000 1.098 407 S N 4.227 119.978 115.700 0.084 0.000 2.439 407 S HA 0.339 4.809 4.470 -0.000 0.000 0.282 407 S C 0.605 175.292 174.600 0.144 0.000 1.170 407 S CA -0.533 57.740 58.200 0.121 0.000 1.054 407 S CB -0.324 62.946 63.200 0.116 0.000 0.956 407 S HN 0.263 nan 8.310 nan 0.000 0.490 408 I N 3.480 124.179 120.570 0.215 0.000 2.696 408 I HA 0.122 4.292 4.170 -0.000 0.000 0.284 408 I C 0.240 176.530 176.117 0.289 0.000 1.129 408 I CA -0.295 61.173 61.300 0.279 0.000 1.410 408 I CB 0.490 38.711 38.000 0.368 0.000 1.399 408 I HN 0.493 nan 8.210 nan 0.000 0.579 409 C N 4.804 124.208 119.300 0.173 0.000 2.397 409 C HA 0.507 4.966 4.460 -0.000 0.000 0.343 409 C C 1.584 176.429 174.990 -0.243 0.000 1.188 409 C CA -0.572 58.425 59.018 -0.036 0.000 1.992 409 C CB 0.959 28.703 27.740 0.007 0.000 2.358 409 C HN 0.776 nan 8.230 nan 0.000 0.518 410 V N 2.222 121.809 119.914 -0.545 0.000 2.256 410 V HA 0.047 4.167 4.120 -0.000 0.000 0.240 410 V C 2.347 178.333 176.094 -0.179 0.000 1.036 410 V CA 2.697 64.655 62.300 -0.569 0.000 1.008 410 V CB -1.059 30.434 31.823 -0.551 0.000 0.648 410 V HN 0.957 nan 8.190 nan 0.000 0.453 411 R N 0.194 120.625 120.500 -0.116 0.000 2.040 411 R HA 0.480 4.820 4.340 -0.000 0.000 0.209 411 R C 0.824 177.121 176.300 -0.005 0.000 1.281 411 R CA 1.689 57.767 56.100 -0.037 0.000 1.064 411 R CB -0.557 29.729 30.300 -0.024 0.000 0.950 411 R HN 0.963 nan 8.270 nan 0.000 0.462 412 D N -4.688 115.717 120.400 0.008 0.000 2.710 412 D HA 0.275 4.915 4.640 -0.000 0.000 0.276 412 D C -2.512 173.830 176.300 0.070 0.000 1.267 412 D CA -1.144 52.878 54.000 0.036 0.000 0.772 412 D CB 1.557 42.380 40.800 0.037 0.000 1.299 412 D HN -0.068 nan 8.370 nan 0.000 0.421 413 P HA -0.114 nan 4.420 nan 0.000 0.215 413 P C 1.696 179.176 177.300 0.300 0.000 1.157 413 P CA 2.280 65.477 63.100 0.162 0.000 0.874 413 P CB -0.105 31.683 31.700 0.147 0.000 0.790 414 V N -0.434 119.622 119.914 0.236 0.000 2.244 414 V HA -0.233 3.887 4.120 -0.000 0.000 0.244 414 V C 2.623 178.888 176.094 0.284 0.000 1.042 414 V CA 3.297 65.761 62.300 0.274 0.000 1.006 414 V CB -1.917 29.940 31.823 0.058 0.000 0.641 414 V HN 0.175 nan 8.190 nan 0.000 0.446 415 S N 0.264 116.058 115.700 0.156 0.000 2.365 415 S HA -0.350 4.119 4.470 -0.000 0.000 0.225 415 S C 1.858 176.517 174.600 0.098 0.000 1.039 415 S CA 2.122 60.385 58.200 0.105 0.000 1.033 415 S CB -0.745 62.486 63.200 0.052 0.000 0.887 415 S HN 0.712 nan 8.310 nan 0.000 0.447 416 D N -0.419 120.038 120.400 0.094 0.000 2.104 416 D HA -0.105 4.534 4.640 -0.000 0.000 0.194 416 D C 1.393 177.741 176.300 0.080 0.000 0.994 416 D CA 1.049 55.074 54.000 0.042 0.000 0.830 416 D CB -0.404 40.409 40.800 0.022 0.000 0.959 416 D HN 0.791 nan 8.370 nan 0.000 0.452 417 W N 0.564 121.867 121.300 0.004 0.000 2.381 417 W HA -0.128 4.532 4.660 -0.000 0.000 0.301 417 W C 2.652 179.200 176.519 0.049 0.000 1.205 417 W CA 2.661 60.016 57.345 0.017 0.000 1.285 417 W CB -0.719 28.688 29.460 -0.088 0.000 1.133 417 W HN -0.022 nan 8.180 nan 0.000 0.521 418 F N 0.366 120.471 119.950 0.258 0.000 2.134 418 F HA -0.065 4.462 4.527 -0.000 0.000 0.299 418 F C 2.160 177.906 175.800 -0.090 0.000 1.097 418 F CA 3.230 61.291 58.000 0.102 0.000 1.264 418 F CB -1.663 37.435 39.000 0.162 0.000 1.001 418 F HN 0.178 nan 8.300 nan 0.000 0.479 419 E N -0.267 119.876 120.200 -0.095 0.000 2.077 419 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 419 E C 2.198 178.623 176.600 -0.291 0.000 0.989 419 E CA 1.539 57.846 56.400 -0.154 0.000 0.800 419 E CB -1.485 28.144 29.700 -0.119 0.000 0.746 419 E HN 0.616 nan 8.360 nan 0.000 0.452 420 S N -0.123 115.315 115.700 -0.437 0.000 2.383 420 S HA -0.033 4.436 4.470 -0.000 0.000 0.227 420 S C 2.027 176.067 174.600 -0.934 0.000 1.026 420 S CA 1.091 58.814 58.200 -0.796 0.000 0.981 420 S CB -0.204 62.340 63.200 -1.093 0.000 0.818 420 S HN 0.434 nan 8.310 nan 0.000 0.472 421 L N 1.822 122.617 121.223 -0.713 0.000 2.044 421 L HA 0.096 4.436 4.340 -0.000 0.000 0.205 421 L C 2.365 179.075 176.870 -0.266 0.000 1.075 421 L CA 1.714 56.278 54.840 -0.459 0.000 0.747 421 L CB -0.951 40.792 42.059 -0.526 0.000 0.903 421 L HN 0.237 nan 8.230 nan 0.000 0.435 422 A N -1.022 121.664 122.820 -0.223 0.000 1.902 422 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 422 A C 2.345 179.843 177.584 -0.144 0.000 1.181 422 A CA 2.319 54.273 52.037 -0.140 0.000 0.623 422 A CB -1.097 17.839 19.000 -0.107 0.000 0.818 422 A HN 0.559 nan 8.150 nan 0.000 0.443 423 Q N -1.432 118.248 119.800 -0.201 0.000 2.123 423 Q HA -0.179 4.161 4.340 -0.000 0.000 0.199 423 Q C 2.495 178.398 176.000 -0.161 0.000 0.966 423 Q CA 1.750 57.444 55.803 -0.182 0.000 0.845 423 Q CB -1.858 26.742 28.738 -0.230 0.000 0.907 423 Q HN 0.844 nan 8.270 nan 0.000 0.439 424 C N -0.173 119.008 119.300 -0.198 0.000 2.429 424 C HA 0.028 4.487 4.460 -0.000 0.000 0.277 424 C C 2.398 177.358 174.990 -0.049 0.000 1.262 424 C CA 1.182 60.139 59.018 -0.101 0.000 1.733 424 C CB -0.920 26.798 27.740 -0.037 0.000 2.010 424 C HN 0.736 nan 8.230 nan 0.000 0.483 425 L N -0.224 120.964 121.223 -0.059 0.000 2.591 425 L HA 0.162 4.502 4.340 -0.000 0.000 0.228 425 L C 2.714 179.563 176.870 -0.035 0.000 1.133 425 L CA 1.004 55.823 54.840 -0.035 0.000 0.880 425 L CB -0.983 41.056 42.059 -0.032 0.000 1.033 425 L HN 0.703 nan 8.230 nan 0.000 0.450 426 H N -1.503 117.538 119.070 -0.048 0.000 2.399 426 H HA 0.146 4.702 4.556 -0.000 0.000 0.300 426 H C 1.567 176.877 175.328 -0.031 0.000 1.048 426 H CA 0.810 56.834 56.048 -0.040 0.000 1.370 426 H CB -0.821 28.912 29.762 -0.050 0.000 1.428 426 H HN 0.569 nan 8.280 nan 0.000 0.534 427 H N 0.000 119.049 119.070 -0.034 0.000 2.539 427 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 427 H CA 0.000 56.034 56.048 -0.024 0.000 1.023 427 H CB 0.000 29.746 29.762 -0.026 0.000 1.292 427 H HN 0.000 nan 8.280 nan 0.000 0.496