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 1zi4_1_A DATA FIRST_RESID 61 DATA SEQUENCE EFMVSLPRMV YPQPKVLTPC RKDVLVVTPW LAPIVWEGTF NIDILNEQFR DATA SEQUENCE LQNTTIGLTV FAIKKYVAFL KLFLETAEKH FMVGHRVHYY VFTDQPAAVP DATA SEQUENCE RVTLGTGRQL SVLEVXXXXX XXXXXXXXXX XXXXXXERRF LSEVDYLVCV DATA SEQUENCE DVDMEFRDHV GVEILTPLFG TLHPGFYGSS REAFTYERRP QSQAYIPKDE DATA SEQUENCE GDFYYLGGFF GGSVQEVQRL TRACHQAMMV DQANGIEAVW HDESHLNKYL DATA SEQUENCE LRHKPTKVLS PEYLWDQQLL GWPAVLRKLR FTAVP 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 61 E HA 0.000 nan 4.350 nan 0.000 0.291 61 E C 0.000 176.661 176.600 0.102 0.000 1.382 61 E CA 0.000 56.443 56.400 0.072 0.000 0.976 61 E CB 0.000 29.732 29.700 0.054 0.000 0.812 62 F N 2.655 122.602 119.950 -0.005 0.000 2.571 62 F HA 0.197 4.725 4.527 0.001 0.000 0.384 62 F C -0.258 175.536 175.800 -0.010 0.000 1.058 62 F CA 0.585 58.582 58.000 -0.005 0.000 1.200 62 F CB 0.184 39.183 39.000 -0.002 0.000 1.077 62 F HN 0.258 nan 8.300 nan 0.000 0.558 63 M N 8.466 127.673 119.600 -0.657 0.000 2.114 63 M HA 0.287 4.768 4.480 0.000 0.000 0.332 63 M C -0.674 175.147 176.300 -0.798 0.000 1.014 63 M CA -1.095 53.866 55.300 -0.564 0.000 0.956 63 M CB 1.388 33.809 32.600 -0.299 0.000 1.551 63 M HN 0.494 nan 8.290 nan 0.000 0.427 64 V N 1.909 121.444 119.914 -0.632 0.000 3.139 64 V HA 0.274 4.394 4.120 0.000 0.000 0.307 64 V C 0.592 176.542 176.094 -0.240 0.000 1.095 64 V CA -0.660 61.389 62.300 -0.417 0.000 1.160 64 V CB 0.549 32.273 31.823 -0.166 0.000 1.003 64 V HN 0.957 nan 8.190 nan 0.000 0.489 65 S N 3.595 119.213 115.700 -0.136 0.000 2.593 65 S HA 0.510 4.980 4.470 0.000 0.000 0.269 65 S C -0.146 174.425 174.600 -0.048 0.000 1.334 65 S CA -0.768 57.386 58.200 -0.077 0.000 1.015 65 S CB 0.371 63.553 63.200 -0.030 0.000 0.912 65 S HN 0.713 nan 8.310 nan 0.000 0.541 66 L N 2.375 123.581 121.223 -0.029 0.000 2.453 66 L HA 0.448 4.788 4.340 0.000 0.000 0.261 66 L C -1.412 175.465 176.870 0.012 0.000 1.179 66 L CA -1.815 53.023 54.840 -0.005 0.000 0.813 66 L CB 0.036 42.103 42.059 0.013 0.000 1.110 66 L HN 0.635 nan 8.230 nan 0.000 0.466 67 P HA 0.177 nan 4.420 nan 0.000 0.281 67 P C -1.022 176.301 177.300 0.039 0.000 1.281 67 P CA -0.913 62.202 63.100 0.025 0.000 0.811 67 P CB 0.717 32.431 31.700 0.023 0.000 1.154 68 R N 0.892 121.410 120.500 0.029 0.000 2.585 68 R HA 0.249 4.589 4.340 0.000 0.000 0.275 68 R C -0.543 175.786 176.300 0.048 0.000 1.018 68 R CA 0.490 56.606 56.100 0.027 0.000 1.072 68 R CB -0.112 30.193 30.300 0.009 0.000 0.953 68 R HN 0.463 nan 8.270 nan 0.000 0.419 69 M N 4.204 123.842 119.600 0.062 0.000 2.378 69 M HA 0.276 4.757 4.480 0.000 0.000 0.289 69 M C -1.358 174.945 176.300 0.006 0.000 1.136 69 M CA -1.030 54.345 55.300 0.124 0.000 0.917 69 M CB 2.693 35.479 32.600 0.311 0.000 1.669 69 M HN 0.272 nan 8.290 nan 0.000 0.461 70 V N 3.969 123.898 119.914 0.025 0.000 2.357 70 V HA 0.617 4.737 4.120 0.000 0.000 0.284 70 V C -1.187 174.913 176.094 0.010 0.000 1.018 70 V CA -0.448 61.794 62.300 -0.097 0.000 0.841 70 V CB 0.580 32.376 31.823 -0.045 0.000 0.991 70 V HN 0.827 nan 8.190 nan 0.000 0.437 71 Y N 3.424 123.723 120.300 -0.001 0.000 2.638 71 Y HA 0.811 5.361 4.550 0.000 0.000 0.335 71 Y C -2.915 172.981 175.900 -0.005 0.000 1.155 71 Y CA -3.096 55.002 58.100 -0.004 0.000 1.046 71 Y CB 0.231 38.690 38.460 -0.000 0.000 1.303 71 Y HN 0.409 nan 8.280 nan 0.000 0.460 72 P HA 0.049 nan 4.420 nan 0.000 0.265 72 P C -0.974 176.417 177.300 0.152 0.000 1.193 72 P CA -0.190 62.976 63.100 0.109 0.000 0.765 72 P CB 0.630 32.382 31.700 0.088 0.000 0.823 73 Q N 4.766 124.597 119.800 0.053 0.000 2.313 73 Q HA 0.132 4.472 4.340 0.000 0.000 0.266 73 Q C -1.878 174.168 176.000 0.078 0.000 0.989 73 Q CA -1.676 54.161 55.803 0.057 0.000 0.890 73 Q CB 0.303 29.043 28.738 0.004 0.000 1.200 73 Q HN 0.335 nan 8.270 nan 0.000 0.396 74 P HA 0.057 nan 4.420 nan 0.000 0.269 74 P C -1.220 176.105 177.300 0.041 0.000 1.209 74 P CA 0.036 63.178 63.100 0.069 0.000 0.776 74 P CB 0.598 32.344 31.700 0.076 0.000 0.876 75 K N 2.427 122.843 120.400 0.027 0.000 2.334 75 K HA 0.177 4.497 4.320 0.000 0.000 0.265 75 K C 1.262 177.870 176.600 0.014 0.000 1.039 75 K CA -0.800 55.497 56.287 0.017 0.000 0.920 75 K CB 1.112 33.618 32.500 0.009 0.000 1.160 75 K HN 0.104 nan 8.250 nan 0.000 0.451 76 V N 2.499 122.422 119.914 0.015 0.000 2.380 76 V HA -0.227 3.893 4.120 0.000 0.000 0.251 76 V C 1.632 177.731 176.094 0.008 0.000 1.063 76 V CA 1.677 63.985 62.300 0.013 0.000 1.055 76 V CB -0.348 31.483 31.823 0.014 0.000 0.657 76 V HN 0.580 nan 8.190 nan 0.000 0.455 77 L N -0.503 120.723 121.223 0.005 0.000 2.685 77 L HA 0.190 4.530 4.340 0.000 0.000 0.233 77 L C 0.174 177.043 176.870 -0.001 0.000 1.173 77 L CA 0.189 55.030 54.840 0.002 0.000 0.961 77 L CB -0.107 41.953 42.059 0.001 0.000 1.217 77 L HN 0.214 nan 8.230 nan 0.000 0.478 78 T N 1.754 116.308 114.554 -0.001 0.000 2.963 78 T HA 0.306 4.656 4.350 0.000 0.000 0.328 78 T C -2.356 172.340 174.700 -0.008 0.000 1.048 78 T CA -1.002 61.094 62.100 -0.006 0.000 1.033 78 T CB 1.778 70.642 68.868 -0.006 0.000 1.010 78 T HN -0.051 nan 8.240 nan 0.000 0.469 79 P HA 0.158 nan 4.420 nan 0.000 0.269 79 P C 0.685 177.971 177.300 -0.023 0.000 1.209 79 P CA -0.354 62.737 63.100 -0.016 0.000 0.776 79 P CB 0.796 32.483 31.700 -0.022 0.000 0.876 80 C N 2.242 121.529 119.300 -0.020 0.000 2.418 80 C HA -0.067 4.393 4.460 0.000 0.000 0.280 80 C C 1.393 176.351 174.990 -0.053 0.000 1.223 80 C CA 0.725 59.727 59.018 -0.027 0.000 1.736 80 C CB -0.930 26.805 27.740 -0.007 0.000 2.056 80 C HN 0.544 nan 8.230 nan 0.000 0.459 81 R N 0.313 120.766 120.500 -0.077 0.000 2.686 81 R HA 0.321 4.661 4.340 0.000 0.000 0.286 81 R C -0.107 176.123 176.300 -0.117 0.000 0.969 81 R CA -0.319 55.705 56.100 -0.126 0.000 0.898 81 R CB 1.150 31.316 30.300 -0.224 0.000 1.183 81 R HN 0.449 nan 8.270 nan 0.000 0.456 82 K N 0.494 120.827 120.400 -0.111 0.000 2.374 82 K HA 0.026 4.346 4.320 0.000 0.000 0.202 82 K C 0.347 176.887 176.600 -0.101 0.000 1.040 82 K CA 0.228 56.464 56.287 -0.086 0.000 1.085 82 K CB 0.657 33.121 32.500 -0.060 0.000 0.873 82 K HN 0.511 nan 8.250 nan 0.000 0.539 83 D N 0.553 120.862 120.400 -0.151 0.000 2.367 83 D HA -0.033 4.607 4.640 0.000 0.000 0.207 83 D C 0.724 176.889 176.300 -0.226 0.000 1.034 83 D CA 0.165 54.070 54.000 -0.160 0.000 0.861 83 D CB 0.206 40.909 40.800 -0.161 0.000 0.943 83 D HN 0.011 nan 8.370 nan 0.000 0.515 84 V N -2.442 117.272 119.914 -0.333 0.000 3.114 84 V HA 0.537 4.657 4.120 0.000 0.000 0.308 84 V C -0.839 175.112 176.094 -0.238 0.000 1.168 84 V CA -1.521 60.528 62.300 -0.418 0.000 1.015 84 V CB 2.087 33.207 31.823 -1.172 0.000 1.050 84 V HN -0.016 nan 8.190 nan 0.000 0.433 85 L N 3.167 124.365 121.223 -0.042 0.000 2.360 85 L HA 0.562 4.902 4.340 0.000 0.000 0.276 85 L C 0.846 177.814 176.870 0.164 0.000 1.121 85 L CA 0.736 55.625 54.840 0.083 0.000 0.845 85 L CB 1.525 43.697 42.059 0.189 0.000 1.143 85 L HN 0.909 nan 8.230 nan 0.000 0.452 86 V N 3.493 123.473 119.914 0.110 0.000 3.427 86 V HA 0.423 4.543 4.120 0.000 0.000 0.305 86 V C 0.072 176.236 176.094 0.115 0.000 1.412 86 V CA 0.125 62.537 62.300 0.186 0.000 1.086 86 V CB 0.290 32.189 31.823 0.126 0.000 0.964 86 V HN 0.497 nan 8.190 nan 0.000 0.439 87 V N 1.151 121.101 119.914 0.060 0.000 2.891 87 V HA 0.645 4.765 4.120 0.000 0.000 0.304 87 V C 0.156 176.201 176.094 -0.082 0.000 1.171 87 V CA 0.513 62.801 62.300 -0.020 0.000 0.943 87 V CB 2.384 34.198 31.823 -0.015 0.000 1.037 87 V HN 0.679 nan 8.190 nan 0.000 0.427 88 T N 3.787 118.186 114.554 -0.260 0.000 2.788 88 T HA 0.464 4.814 4.350 0.000 0.000 0.280 88 T C -1.929 172.518 174.700 -0.422 0.000 0.984 88 T CA -1.131 60.679 62.100 -0.482 0.000 0.972 88 T CB 1.236 69.296 68.868 -1.346 0.000 1.039 88 T HN 0.516 nan 8.240 nan 0.000 0.530 89 P HA 0.080 nan 4.420 nan 0.000 0.225 89 P C 0.311 177.678 177.300 0.112 0.000 1.148 89 P CA 0.652 63.738 63.100 -0.024 0.000 0.779 89 P CB -0.152 31.621 31.700 0.123 0.000 0.780 90 W N -1.909 119.455 121.300 0.106 0.000 3.194 90 W HA 0.509 5.169 4.660 0.000 0.000 0.408 90 W C -0.296 176.273 176.519 0.083 0.000 1.072 90 W CA -0.557 56.838 57.345 0.083 0.000 1.953 90 W CB -0.977 28.532 29.460 0.081 0.000 1.091 90 W HN -0.327 nan 8.180 nan 0.000 0.699 91 L N 0.498 121.686 121.223 -0.057 0.000 3.865 91 L HA -0.259 4.081 4.340 0.000 0.000 0.408 91 L C 0.585 177.435 176.870 -0.034 0.000 1.209 91 L CA 0.584 55.405 54.840 -0.031 0.000 0.940 91 L CB -2.150 39.942 42.059 0.055 0.000 1.971 91 L HN 0.399 nan 8.230 nan 0.000 0.899 92 A N 0.496 123.209 122.820 -0.178 0.000 2.290 92 A HA 0.792 5.112 4.320 0.000 0.000 0.310 92 A C -1.917 175.618 177.584 -0.082 0.000 1.202 92 A CA -1.284 50.727 52.037 -0.044 0.000 0.837 92 A CB 0.653 19.700 19.000 0.079 0.000 1.139 92 A HN 0.084 nan 8.150 nan 0.000 0.509 93 P HA 0.277 nan 4.420 nan 0.000 0.274 93 P C -0.800 176.473 177.300 -0.045 0.000 1.231 93 P CA 0.146 63.236 63.100 -0.017 0.000 0.790 93 P CB 0.796 32.498 31.700 0.004 0.000 0.951 94 I N 2.085 122.653 120.570 -0.004 0.000 2.354 94 I HA 0.155 4.325 4.170 0.000 0.000 0.286 94 I C 0.160 176.258 176.117 -0.032 0.000 1.007 94 I CA -1.174 60.089 61.300 -0.062 0.000 1.167 94 I CB 1.675 39.711 38.000 0.060 0.000 1.320 94 I HN -0.007 nan 8.210 nan 0.000 0.458 95 V N 6.248 126.029 119.914 -0.221 0.000 2.381 95 V HA 0.065 4.185 4.120 0.000 0.000 0.257 95 V C -0.576 175.467 176.094 -0.085 0.000 1.057 95 V CA -0.048 62.177 62.300 -0.125 0.000 1.013 95 V CB -0.883 30.734 31.823 -0.344 0.000 1.069 95 V HN 0.562 nan 8.190 nan 0.000 0.484 96 W N 1.927 123.341 121.300 0.190 0.000 2.781 96 W HA 0.586 5.246 4.660 0.000 0.000 0.345 96 W C 0.189 176.809 176.519 0.168 0.000 1.085 96 W CA -1.025 56.414 57.345 0.158 0.000 1.198 96 W CB 1.080 30.569 29.460 0.048 0.000 1.423 96 W HN 0.401 nan 8.180 nan 0.000 0.532 97 E N 0.657 121.054 120.200 0.329 0.000 2.414 97 E HA 0.360 4.710 4.350 0.000 0.000 0.263 97 E C 1.047 177.621 176.600 -0.043 0.000 1.000 97 E CA 1.925 58.348 56.400 0.039 0.000 0.914 97 E CB 0.450 30.166 29.700 0.028 0.000 0.948 97 E HN 0.679 nan 8.360 nan 0.000 0.444 98 G N 2.773 111.420 108.800 -0.255 0.000 2.213 98 G HA2 -0.323 3.638 3.960 0.000 0.000 0.226 98 G HA3 -0.323 3.638 3.960 0.000 0.000 0.226 98 G C 0.989 175.817 174.900 -0.119 0.000 0.992 98 G CA 0.791 45.788 45.100 -0.171 0.000 0.632 98 G HN 0.812 nan 8.290 nan 0.000 0.511 99 T N -1.234 113.293 114.554 -0.045 0.000 3.051 99 T HA 0.538 4.888 4.350 0.000 0.000 0.255 99 T C 0.771 175.546 174.700 0.126 0.000 1.085 99 T CA 1.048 63.203 62.100 0.092 0.000 1.109 99 T CB -0.140 68.874 68.868 0.244 0.000 0.921 99 T HN 1.325 nan 8.240 nan 0.000 0.488 100 F N 0.232 120.189 119.950 0.012 0.000 2.577 100 F HA 0.689 5.216 4.527 0.000 0.000 0.318 100 F C -0.733 175.037 175.800 -0.049 0.000 1.065 100 F CA -2.130 55.859 58.000 -0.020 0.000 0.929 100 F CB 1.155 40.145 39.000 -0.017 0.000 1.237 100 F HN -0.086 nan 8.300 nan 0.000 0.468 101 N N 2.667 121.419 118.700 0.087 0.000 2.546 101 N HA 0.273 5.013 4.740 0.000 0.000 0.238 101 N C 0.581 176.147 175.510 0.093 0.000 0.984 101 N CA -0.550 52.479 53.050 -0.035 0.000 0.935 101 N CB 0.911 39.290 38.487 -0.181 0.000 1.122 101 N HN 0.824 nan 8.380 nan 0.000 0.510 102 I N 3.346 124.009 120.570 0.154 0.000 2.454 102 I HA -0.209 3.961 4.170 0.000 0.000 0.254 102 I C 1.221 177.381 176.117 0.072 0.000 1.156 102 I CA 1.427 62.832 61.300 0.175 0.000 1.433 102 I CB -0.118 37.938 38.000 0.093 0.000 1.082 102 I HN 0.670 nan 8.210 nan 0.000 0.432 103 D N 0.300 120.707 120.400 0.012 0.000 2.117 103 D HA -0.152 4.488 4.640 0.000 0.000 0.198 103 D C 2.335 178.636 176.300 0.001 0.000 0.982 103 D CA 1.608 55.613 54.000 0.007 0.000 0.828 103 D CB -0.140 40.656 40.800 -0.006 0.000 0.967 103 D HN 0.393 nan 8.370 nan 0.000 0.464 104 I N 0.805 121.337 120.570 -0.064 0.000 2.179 104 I HA -0.234 3.936 4.170 0.000 0.000 0.242 104 I C 2.514 178.646 176.117 0.025 0.000 1.088 104 I CA 0.736 61.994 61.300 -0.069 0.000 1.357 104 I CB -0.242 37.648 38.000 -0.184 0.000 1.051 104 I HN -0.049 nan 8.210 nan 0.000 0.409 105 L N 0.440 121.705 121.223 0.069 0.000 2.046 105 L HA -0.226 4.114 4.340 0.000 0.000 0.208 105 L C 2.363 179.387 176.870 0.257 0.000 1.077 105 L CA 1.227 56.166 54.840 0.166 0.000 0.747 105 L CB -0.822 41.306 42.059 0.115 0.000 0.896 105 L HN 0.328 nan 8.230 nan 0.000 0.432 106 N N -0.242 118.572 118.700 0.189 0.000 2.120 106 N HA -0.180 4.560 4.740 0.000 0.000 0.188 106 N C 1.805 177.459 175.510 0.241 0.000 1.024 106 N CA 1.088 54.299 53.050 0.269 0.000 0.852 106 N CB -0.152 38.448 38.487 0.187 0.000 1.003 106 N HN 0.305 nan 8.380 nan 0.000 0.424 107 E N 1.376 121.653 120.200 0.129 0.000 2.038 107 E HA -0.181 4.169 4.350 0.000 0.000 0.195 107 E C 1.967 178.607 176.600 0.067 0.000 1.000 107 E CA 1.017 57.463 56.400 0.077 0.000 0.803 107 E CB -0.286 29.439 29.700 0.041 0.000 0.750 107 E HN 0.521 nan 8.360 nan 0.000 0.448 108 Q N -0.632 119.195 119.800 0.044 0.000 2.077 108 Q HA -0.162 4.178 4.340 0.000 0.000 0.206 108 Q C 2.168 178.086 176.000 -0.137 0.000 0.989 108 Q CA 1.556 57.308 55.803 -0.086 0.000 0.853 108 Q CB -0.270 28.363 28.738 -0.175 0.000 0.907 108 Q HN 0.249 nan 8.270 nan 0.000 0.418 109 F N -0.055 119.916 119.950 0.034 0.000 2.293 109 F HA -0.046 4.481 4.527 0.000 0.000 0.297 109 F C 2.384 178.264 175.800 0.133 0.000 1.089 109 F CA 0.560 58.593 58.000 0.054 0.000 1.377 109 F CB 0.097 39.059 39.000 -0.063 0.000 1.051 109 F HN -0.082 nan 8.300 nan 0.000 0.511 110 R N 0.409 121.094 120.500 0.308 0.000 2.090 110 R HA -0.008 4.332 4.340 0.000 0.000 0.228 110 R C 2.185 178.536 176.300 0.085 0.000 1.110 110 R CA 0.825 57.026 56.100 0.169 0.000 0.973 110 R CB -1.090 29.238 30.300 0.046 0.000 0.869 110 R HN 0.333 nan 8.270 nan 0.000 0.440 111 L N 0.946 122.197 121.223 0.047 0.000 2.353 111 L HA -0.148 4.192 4.340 0.000 0.000 0.220 111 L C 1.818 178.689 176.870 0.002 0.000 1.133 111 L CA 1.029 55.872 54.840 0.004 0.000 0.798 111 L CB -0.169 41.869 42.059 -0.036 0.000 0.922 111 L HN 0.090 nan 8.230 nan 0.000 0.445 112 Q N -0.601 119.213 119.800 0.023 0.000 2.282 112 Q HA 0.015 4.355 4.340 0.000 0.000 0.206 112 Q C 0.230 176.278 176.000 0.080 0.000 0.878 112 Q CA -0.020 55.801 55.803 0.031 0.000 0.944 112 Q CB 0.140 28.882 28.738 0.007 0.000 1.100 112 Q HN 0.494 nan 8.270 nan 0.000 0.509 113 N N 1.234 119.993 118.700 0.099 0.000 2.727 113 N HA -0.140 4.600 4.740 0.000 0.000 0.249 113 N C -0.984 174.611 175.510 0.141 0.000 1.048 113 N CA 0.100 53.212 53.050 0.103 0.000 0.714 113 N CB -0.366 38.162 38.487 0.069 0.000 0.959 113 N HN 0.072 nan 8.380 nan 0.000 0.544 114 T N 1.245 115.927 114.554 0.213 0.000 2.928 114 T HA 0.085 4.435 4.350 0.000 0.000 0.305 114 T C 0.329 175.151 174.700 0.203 0.000 1.035 114 T CA 0.399 62.654 62.100 0.257 0.000 1.145 114 T CB 1.086 70.191 68.868 0.394 0.000 0.963 114 T HN 0.132 nan 8.240 nan 0.000 0.545 115 T N 3.997 118.662 114.554 0.187 0.000 2.792 115 T HA 0.549 4.899 4.350 0.000 0.000 0.280 115 T C -0.209 174.594 174.700 0.172 0.000 0.990 115 T CA -0.544 61.646 62.100 0.149 0.000 0.960 115 T CB 0.552 69.503 68.868 0.138 0.000 0.939 115 T HN 0.302 nan 8.240 nan 0.000 0.439 116 I N 2.571 123.211 120.570 0.117 0.000 2.354 116 I HA 0.538 4.708 4.170 0.000 0.000 0.292 116 I C 0.867 177.078 176.117 0.157 0.000 0.989 116 I CA -0.331 61.047 61.300 0.131 0.000 1.188 116 I CB 1.542 39.540 38.000 -0.004 0.000 1.342 116 I HN 0.701 nan 8.210 nan 0.000 0.457 117 G N 5.750 114.662 108.800 0.187 0.000 2.348 117 G HA2 0.592 4.553 3.960 0.000 0.000 0.312 117 G HA3 0.592 4.553 3.960 0.000 0.000 0.312 117 G C -1.311 173.698 174.900 0.181 0.000 1.126 117 G CA -0.366 44.874 45.100 0.233 0.000 0.865 117 G HN 0.460 nan 8.290 nan 0.000 0.474 118 L N 2.751 124.079 121.223 0.174 0.000 2.342 118 L HA 0.606 4.946 4.340 0.000 0.000 0.276 118 L C 0.505 177.502 176.870 0.211 0.000 0.997 118 L CA -0.560 54.342 54.840 0.104 0.000 0.838 118 L CB 1.651 43.663 42.059 -0.079 0.000 1.224 118 L HN 0.607 nan 8.230 nan 0.000 0.416 119 T N 2.792 117.437 114.554 0.152 0.000 2.829 119 T HA 0.816 5.166 4.350 0.000 0.000 0.282 119 T C -0.285 174.519 174.700 0.173 0.000 0.990 119 T CA -0.377 61.866 62.100 0.239 0.000 1.028 119 T CB 1.441 70.474 68.868 0.274 0.000 0.951 119 T HN 0.795 nan 8.240 nan 0.000 0.460 120 V N -0.127 119.882 119.914 0.158 0.000 3.012 120 V HA 0.811 4.931 4.120 0.000 0.000 0.307 120 V C -1.538 174.603 176.094 0.079 0.000 1.166 120 V CA -1.410 60.921 62.300 0.052 0.000 0.974 120 V CB 1.552 33.193 31.823 -0.304 0.000 1.040 120 V HN 0.818 nan 8.190 nan 0.000 0.428 121 F N 2.041 121.989 119.950 -0.003 0.000 2.444 121 F HA 0.870 5.397 4.527 0.000 0.000 0.342 121 F C 0.568 176.353 175.800 -0.025 0.000 1.121 121 F CA -0.411 57.619 58.000 0.050 0.000 0.997 121 F CB 2.207 41.206 39.000 -0.001 0.000 1.130 121 F HN 0.906 nan 8.300 nan 0.000 0.454 122 A N 5.619 128.528 122.820 0.148 0.000 2.763 122 A HA 0.674 4.994 4.320 0.000 0.000 0.325 122 A C -1.017 176.690 177.584 0.205 0.000 1.209 122 A CA -0.437 51.696 52.037 0.161 0.000 0.764 122 A CB -0.169 18.892 19.000 0.102 0.000 1.120 122 A HN 0.491 nan 8.150 nan 0.000 0.463 123 I N 1.578 122.313 120.570 0.275 0.000 2.498 123 I HA 0.390 4.560 4.170 0.000 0.000 0.301 123 I C 1.006 177.280 176.117 0.262 0.000 0.984 123 I CA -0.276 61.173 61.300 0.247 0.000 1.204 123 I CB 1.245 39.386 38.000 0.235 0.000 1.362 123 I HN 0.989 nan 8.210 nan 0.000 0.471 124 K N 3.811 124.302 120.400 0.152 0.000 1.779 124 K HA -0.318 4.002 4.320 0.000 0.000 0.128 124 K C 1.314 177.947 176.600 0.054 0.000 1.288 124 K CA 2.436 58.775 56.287 0.088 0.000 0.398 124 K CB -0.540 32.002 32.500 0.070 0.000 0.609 124 K HN 0.703 nan 8.250 nan 0.000 0.874 125 K N 0.722 121.102 120.400 -0.034 0.000 2.360 125 K HA -0.148 4.172 4.320 0.000 0.000 0.201 125 K C 1.888 178.442 176.600 -0.076 0.000 1.046 125 K CA 2.047 58.268 56.287 -0.109 0.000 0.945 125 K CB -0.424 31.957 32.500 -0.198 0.000 0.750 125 K HN 0.553 nan 8.250 nan 0.000 0.464 126 Y N 2.048 122.447 120.300 0.165 0.000 2.497 126 Y HA -0.102 4.448 4.550 0.000 0.000 0.292 126 Y C 2.350 178.397 175.900 0.246 0.000 1.137 126 Y CA 0.780 59.068 58.100 0.314 0.000 1.285 126 Y CB -0.495 38.096 38.460 0.219 0.000 0.991 126 Y HN 0.028 nan 8.280 nan 0.000 0.556 127 V N -2.649 117.400 119.914 0.225 0.000 2.867 127 V HA -0.165 3.955 4.120 0.000 0.000 0.260 127 V C 2.168 178.299 176.094 0.062 0.000 1.099 127 V CA 1.404 63.782 62.300 0.129 0.000 1.122 127 V CB -1.354 30.511 31.823 0.070 0.000 0.708 127 V HN 0.277 nan 8.190 nan 0.000 0.490 128 A N -0.433 122.364 122.820 -0.038 0.000 2.172 128 A HA 0.126 4.446 4.320 0.000 0.000 0.216 128 A C 1.746 179.187 177.584 -0.238 0.000 1.154 128 A CA 1.311 53.230 52.037 -0.198 0.000 0.701 128 A CB -0.762 18.018 19.000 -0.366 0.000 0.789 128 A HN 0.589 nan 8.150 nan 0.000 0.465 129 F N -0.767 119.230 119.950 0.078 0.000 2.754 129 F HA 0.210 4.737 4.527 0.000 0.000 0.297 129 F C 1.735 177.606 175.800 0.118 0.000 1.122 129 F CA 0.063 58.122 58.000 0.098 0.000 1.400 129 F CB -0.232 38.839 39.000 0.119 0.000 1.117 129 F HN 0.086 nan 8.300 nan 0.000 0.587 130 L N -0.137 121.222 121.223 0.228 0.000 2.012 130 L HA -0.244 4.096 4.340 0.000 0.000 0.210 130 L C 2.792 179.773 176.870 0.186 0.000 1.073 130 L CA 1.316 56.262 54.840 0.177 0.000 0.748 130 L CB -0.584 41.524 42.059 0.082 0.000 0.891 130 L HN 0.004 nan 8.230 nan 0.000 0.431 131 K N 0.475 120.944 120.400 0.116 0.000 1.987 131 K HA -0.254 4.066 4.320 0.000 0.000 0.216 131 K C 2.169 178.838 176.600 0.115 0.000 1.051 131 K CA 1.978 58.313 56.287 0.081 0.000 0.942 131 K CB -0.589 31.937 32.500 0.043 0.000 0.722 131 K HN 0.115 nan 8.250 nan 0.000 0.444 132 L N 0.814 122.129 121.223 0.152 0.000 2.083 132 L HA -0.122 4.219 4.340 0.000 0.000 0.209 132 L C 2.315 179.317 176.870 0.221 0.000 1.083 132 L CA 1.490 56.430 54.840 0.167 0.000 0.752 132 L CB -0.741 41.426 42.059 0.179 0.000 0.899 132 L HN 0.225 nan 8.230 nan 0.000 0.433 133 F N -0.255 119.786 119.950 0.152 0.000 2.046 133 F HA -0.258 4.269 4.527 0.000 0.000 0.297 133 F C 2.071 177.974 175.800 0.171 0.000 1.123 133 F CA 2.108 60.227 58.000 0.199 0.000 1.199 133 F CB -0.327 38.772 39.000 0.164 0.000 0.972 133 F HN 0.038 nan 8.300 nan 0.000 0.474 134 L N -0.011 121.318 121.223 0.177 0.000 2.093 134 L HA -0.181 4.160 4.340 0.000 0.000 0.208 134 L C 2.398 179.198 176.870 -0.117 0.000 1.085 134 L CA 1.564 56.341 54.840 -0.106 0.000 0.755 134 L CB -0.836 41.130 42.059 -0.155 0.000 0.904 134 L HN 0.213 nan 8.230 nan 0.000 0.435 135 E N -0.155 120.031 120.200 -0.023 0.000 2.077 135 E HA -0.210 4.140 4.350 0.000 0.000 0.193 135 E C 2.164 178.759 176.600 -0.008 0.000 0.989 135 E CA 1.952 58.344 56.400 -0.013 0.000 0.800 135 E CB -0.152 29.561 29.700 0.022 0.000 0.746 135 E HN 0.605 nan 8.360 nan 0.000 0.452 136 T N -0.979 113.606 114.554 0.052 0.000 2.951 136 T HA 0.069 4.419 4.350 0.000 0.000 0.268 136 T C 2.069 176.785 174.700 0.028 0.000 1.073 136 T CA 0.791 62.975 62.100 0.140 0.000 1.134 136 T CB -0.051 69.005 68.868 0.314 0.000 0.884 136 T HN 0.139 nan 8.240 nan 0.000 0.479 137 A N 1.878 124.591 122.820 -0.177 0.000 1.930 137 A HA -0.055 4.266 4.320 0.000 0.000 0.217 137 A C 2.428 179.875 177.584 -0.230 0.000 1.175 137 A CA 1.198 52.880 52.037 -0.592 0.000 0.627 137 A CB -0.515 18.152 19.000 -0.555 0.000 0.815 137 A HN 0.395 nan 8.150 nan 0.000 0.443 138 E N 0.207 120.351 120.200 -0.093 0.000 2.204 138 E HA -0.146 4.204 4.350 0.000 0.000 0.195 138 E C 1.740 178.272 176.600 -0.114 0.000 0.990 138 E CA 1.170 57.548 56.400 -0.037 0.000 0.821 138 E CB -0.152 29.533 29.700 -0.024 0.000 0.750 138 E HN 0.683 nan 8.360 nan 0.000 0.477 139 K N -0.808 119.469 120.400 -0.205 0.000 2.284 139 K HA 0.028 4.349 4.320 0.000 0.000 0.198 139 K C 1.478 177.772 176.600 -0.510 0.000 1.048 139 K CA 0.569 56.631 56.287 -0.375 0.000 0.987 139 K CB 0.340 32.528 32.500 -0.521 0.000 0.800 139 K HN 0.163 nan 8.250 nan 0.000 0.486 140 H N -1.939 117.078 119.070 -0.089 0.000 3.255 140 H HA 0.109 4.665 4.556 0.000 0.000 0.256 140 H C -0.561 174.629 175.328 -0.230 0.000 1.049 140 H CA -0.295 55.698 56.048 -0.093 0.000 1.202 140 H CB 0.415 30.195 29.762 0.030 0.000 1.497 140 H HN -0.027 nan 8.280 nan 0.000 0.503 141 F N 3.477 123.140 119.950 -0.478 0.000 2.391 141 F HA 0.257 4.784 4.527 0.000 0.000 0.359 141 F C 0.725 176.321 175.800 -0.341 0.000 1.122 141 F CA -0.716 56.945 58.000 -0.565 0.000 1.120 141 F CB 0.466 38.901 39.000 -0.941 0.000 1.142 141 F HN -0.053 nan 8.300 nan 0.000 0.483 142 M N 4.878 123.972 119.600 -0.843 0.000 2.333 142 M HA -0.190 4.290 4.480 0.000 0.000 0.199 142 M C -0.459 175.722 176.300 -0.198 0.000 0.376 142 M CA 0.351 55.276 55.300 -0.625 0.000 0.440 142 M CB -2.875 29.188 32.600 -0.896 0.000 1.506 142 M HN 0.174 nan 8.290 nan 0.000 0.889 143 V N 0.507 120.345 119.914 -0.127 0.000 2.557 143 V HA 0.340 4.460 4.120 0.000 0.000 0.301 143 V C 1.694 177.772 176.094 -0.026 0.000 1.026 143 V CA 1.590 63.858 62.300 -0.054 0.000 1.137 143 V CB 0.619 32.422 31.823 -0.034 0.000 0.917 143 V HN 0.946 nan 8.190 nan 0.000 0.484 144 G N 3.814 112.562 108.800 -0.086 0.000 2.238 144 G HA2 -0.170 3.790 3.960 0.000 0.000 0.217 144 G HA3 -0.170 3.790 3.960 0.000 0.000 0.217 144 G C -0.059 174.624 174.900 -0.363 0.000 0.996 144 G CA 0.098 45.075 45.100 -0.206 0.000 0.632 144 G HN 0.788 nan 8.290 nan 0.000 0.503 145 H N -0.002 119.010 119.070 -0.096 0.000 2.676 145 H HA 0.756 5.312 4.556 0.000 0.000 0.352 145 H C 0.588 175.864 175.328 -0.087 0.000 1.193 145 H CA -0.743 55.253 56.048 -0.087 0.000 1.243 145 H CB 0.689 30.372 29.762 -0.131 0.000 1.751 145 H HN 0.191 nan 8.280 nan 0.000 0.567 146 R N 0.879 121.424 120.500 0.075 0.000 2.347 146 R HA 0.367 4.707 4.340 0.000 0.000 0.304 146 R C -1.010 175.287 176.300 -0.005 0.000 1.072 146 R CA -0.277 55.835 56.100 0.020 0.000 0.980 146 R CB 0.521 30.847 30.300 0.043 0.000 0.986 146 R HN 0.191 nan 8.270 nan 0.000 0.448 147 V N 2.959 122.831 119.914 -0.069 0.000 2.638 147 V HA 0.210 4.330 4.120 0.000 0.000 0.306 147 V C -0.810 175.174 176.094 -0.184 0.000 1.052 147 V CA -0.774 61.443 62.300 -0.138 0.000 0.885 147 V CB 1.824 33.488 31.823 -0.266 0.000 0.999 147 V HN 0.783 nan 8.190 nan 0.000 0.424 148 H N 3.705 122.624 119.070 -0.250 0.000 2.708 148 H HA 0.542 5.099 4.556 0.000 0.000 0.320 148 H C -1.387 173.672 175.328 -0.448 0.000 0.991 148 H CA -0.573 55.279 56.048 -0.327 0.000 1.243 148 H CB 0.880 30.499 29.762 -0.240 0.000 1.446 148 H HN 0.628 nan 8.280 nan 0.000 0.502 149 Y N 3.836 124.109 120.300 -0.044 0.000 2.304 149 Y HA 0.144 4.694 4.550 0.000 0.000 0.328 149 Y C -0.672 175.059 175.900 -0.282 0.000 1.123 149 Y CA -0.343 57.712 58.100 -0.075 0.000 1.218 149 Y CB 0.677 39.134 38.460 -0.006 0.000 1.207 149 Y HN 0.574 nan 8.280 nan 0.000 0.495 150 Y N 1.597 121.991 120.300 0.156 0.000 2.376 150 Y HA 0.447 4.997 4.550 0.000 0.000 0.326 150 Y C -0.733 175.015 175.900 -0.253 0.000 0.970 150 Y CA -1.088 56.949 58.100 -0.104 0.000 1.248 150 Y CB 1.188 39.602 38.460 -0.076 0.000 1.117 150 Y HN 0.251 nan 8.280 nan 0.000 0.476 151 V N 5.287 125.083 119.914 -0.196 0.000 2.333 151 V HA 0.263 4.384 4.120 0.000 0.000 0.274 151 V C -0.528 175.335 176.094 -0.385 0.000 1.028 151 V CA -0.742 61.431 62.300 -0.212 0.000 0.851 151 V CB -0.022 31.736 31.823 -0.109 0.000 1.000 151 V HN 0.460 nan 8.190 nan 0.000 0.456 152 F N 3.512 123.276 119.950 -0.310 0.000 2.404 152 F HA 0.591 5.118 4.527 0.000 0.000 0.358 152 F C 0.652 176.318 175.800 -0.223 0.000 1.120 152 F CA 0.124 57.883 58.000 -0.401 0.000 1.144 152 F CB 1.589 39.962 39.000 -1.046 0.000 1.133 152 F HN 0.450 nan 8.300 nan 0.000 0.495 153 T N 1.383 115.960 114.554 0.039 0.000 2.868 153 T HA 0.215 4.566 4.350 0.000 0.000 0.306 153 T C 0.070 174.816 174.700 0.076 0.000 1.224 153 T CA -0.744 61.396 62.100 0.068 0.000 1.012 153 T CB 1.259 70.148 68.868 0.036 0.000 1.221 153 T HN 0.634 nan 8.240 nan 0.000 0.499 154 D N 1.477 121.928 120.400 0.086 0.000 2.349 154 D HA 0.062 4.702 4.640 0.000 0.000 0.214 154 D C 0.187 176.517 176.300 0.050 0.000 1.063 154 D CA 0.111 54.154 54.000 0.072 0.000 0.847 154 D CB 0.370 41.218 40.800 0.081 0.000 0.933 154 D HN 0.593 nan 8.370 nan 0.000 0.513 155 Q N 0.414 120.241 119.800 0.044 0.000 3.230 155 Q HA 0.246 4.586 4.340 0.000 0.000 0.303 155 Q C -2.212 173.799 176.000 0.018 0.000 0.884 155 Q CA -1.566 54.254 55.803 0.029 0.000 0.859 155 Q CB 1.972 30.728 28.738 0.031 0.000 1.432 155 Q HN -0.043 nan 8.270 nan 0.000 0.403 156 P HA -0.260 nan 4.420 nan 0.000 0.216 156 P C 1.098 178.396 177.300 -0.003 0.000 1.154 156 P CA 1.599 64.698 63.100 -0.001 0.000 0.865 156 P CB 0.314 32.013 31.700 -0.002 0.000 0.789 157 A N -0.559 122.261 122.820 0.000 0.000 2.121 157 A HA 0.042 4.362 4.320 0.000 0.000 0.218 157 A C 2.140 179.722 177.584 -0.002 0.000 1.154 157 A CA 1.557 53.593 52.037 -0.002 0.000 0.679 157 A CB -1.259 17.741 19.000 -0.001 0.000 0.795 157 A HN 0.214 nan 8.150 nan 0.000 0.458 158 A N -0.577 122.244 122.820 0.001 0.000 2.218 158 A HA 0.394 4.714 4.320 0.000 0.000 0.209 158 A C 0.790 178.374 177.584 0.000 0.000 1.168 158 A CA 0.093 52.130 52.037 0.001 0.000 0.804 158 A CB -0.367 18.637 19.000 0.006 0.000 0.834 158 A HN 0.221 nan 8.150 nan 0.000 0.482 159 V N 3.585 123.498 119.914 -0.002 0.000 2.485 159 V HA 0.117 4.237 4.120 0.000 0.000 0.287 159 V C -1.708 174.380 176.094 -0.011 0.000 1.022 159 V CA -1.130 61.166 62.300 -0.007 0.000 1.067 159 V CB 0.219 32.032 31.823 -0.018 0.000 0.967 159 V HN 0.432 nan 8.190 nan 0.000 0.479 160 P HA 0.173 nan 4.420 nan 0.000 0.271 160 P C -0.526 176.762 177.300 -0.020 0.000 1.218 160 P CA -0.617 62.477 63.100 -0.011 0.000 0.780 160 P CB 0.520 32.218 31.700 -0.003 0.000 0.901 161 R N 1.486 121.975 120.500 -0.018 0.000 2.325 161 R HA 0.399 4.739 4.340 0.000 0.000 0.323 161 R C -0.659 175.626 176.300 -0.025 0.000 1.177 161 R CA -0.673 55.413 56.100 -0.022 0.000 1.018 161 R CB -0.367 29.923 30.300 -0.017 0.000 1.070 161 R HN 0.128 nan 8.270 nan 0.000 0.495 162 V N 3.388 123.279 119.914 -0.038 0.000 2.427 162 V HA 0.165 4.285 4.120 0.000 0.000 0.286 162 V C 0.396 176.467 176.094 -0.038 0.000 1.034 162 V CA -0.659 61.615 62.300 -0.043 0.000 0.893 162 V CB 1.921 33.700 31.823 -0.074 0.000 0.982 162 V HN 0.757 nan 8.190 nan 0.000 0.452 163 T N 7.186 121.724 114.554 -0.027 0.000 2.799 163 T HA 0.438 4.788 4.350 0.000 0.000 0.296 163 T C -0.098 174.594 174.700 -0.013 0.000 0.947 163 T CA 0.077 62.166 62.100 -0.018 0.000 1.141 163 T CB -0.091 68.768 68.868 -0.015 0.000 0.891 163 T HN 0.336 nan 8.240 nan 0.000 0.533 164 L N 2.328 123.551 121.223 -0.001 0.000 2.334 164 L HA 0.667 5.007 4.340 0.000 0.000 0.272 164 L C 1.226 178.105 176.870 0.014 0.000 1.020 164 L CA -1.228 53.627 54.840 0.026 0.000 0.812 164 L CB 1.062 43.158 42.059 0.062 0.000 1.264 164 L HN 0.674 nan 8.230 nan 0.000 0.439 165 G N -0.123 108.688 108.800 0.018 0.000 2.599 165 G HA2 0.244 4.204 3.960 0.000 0.000 0.264 165 G HA3 0.244 4.204 3.960 0.000 0.000 0.264 165 G C -0.114 174.781 174.900 -0.008 0.000 1.200 165 G CA -0.254 44.845 45.100 -0.003 0.000 0.896 165 G HN 0.522 nan 8.290 nan 0.000 0.536 166 T N -1.191 113.352 114.554 -0.018 0.000 2.932 166 T HA 0.388 4.738 4.350 0.000 0.000 0.312 166 T C 1.648 176.330 174.700 -0.030 0.000 1.071 166 T CA 1.735 63.821 62.100 -0.024 0.000 1.128 166 T CB 0.026 68.880 68.868 -0.024 0.000 0.984 166 T HN 2.048 nan 8.240 nan 0.000 0.549 167 G N 3.742 112.521 108.800 -0.035 0.000 2.162 167 G HA2 -0.228 3.732 3.960 0.000 0.000 0.260 167 G HA3 -0.228 3.732 3.960 0.000 0.000 0.260 167 G C 0.093 174.960 174.900 -0.055 0.000 0.976 167 G CA 0.405 45.481 45.100 -0.040 0.000 0.655 167 G HN 0.862 nan 8.290 nan 0.000 0.533 168 R N 0.237 120.706 120.500 -0.051 0.000 2.534 168 R HA 0.633 4.973 4.340 0.000 0.000 0.301 168 R C 0.105 176.372 176.300 -0.055 0.000 0.961 168 R CA -0.601 55.464 56.100 -0.059 0.000 0.871 168 R CB 1.507 31.809 30.300 0.003 0.000 1.170 168 R HN 0.586 nan 8.270 nan 0.000 0.446 169 Q N 2.739 122.463 119.800 -0.126 0.000 2.495 169 Q HA 0.641 4.981 4.340 0.000 0.000 0.287 169 Q C -1.574 174.394 176.000 -0.054 0.000 1.078 169 Q CA -1.087 54.621 55.803 -0.157 0.000 0.793 169 Q CB 2.450 30.966 28.738 -0.371 0.000 1.459 169 Q HN 0.528 nan 8.270 nan 0.000 0.422 170 L N 0.813 122.024 121.223 -0.020 0.000 2.410 170 L HA 0.651 4.991 4.340 0.000 0.000 0.270 170 L C -1.520 175.354 176.870 0.007 0.000 0.983 170 L CA -0.336 54.544 54.840 0.066 0.000 0.822 170 L CB 2.547 44.640 42.059 0.056 0.000 1.285 170 L HN 0.816 nan 8.230 nan 0.000 0.409 171 S N 3.064 118.776 115.700 0.020 0.000 2.473 171 S HA 0.598 5.068 4.470 0.000 0.000 0.307 171 S C -0.774 173.794 174.600 -0.053 0.000 1.094 171 S CA -0.523 57.691 58.200 0.023 0.000 1.070 171 S CB 1.974 65.247 63.200 0.122 0.000 1.019 171 S HN 0.376 nan 8.310 nan 0.000 0.480 172 V N 4.789 124.667 119.914 -0.060 0.000 2.370 172 V HA 0.397 4.517 4.120 0.000 0.000 0.279 172 V C -0.734 175.286 176.094 -0.125 0.000 1.029 172 V CA -0.665 61.574 62.300 -0.101 0.000 0.870 172 V CB 0.928 32.716 31.823 -0.059 0.000 0.984 172 V HN 0.626 nan 8.190 nan 0.000 0.451 173 L N 4.486 125.569 121.223 -0.234 0.000 2.305 173 L HA 0.530 4.870 4.340 0.000 0.000 0.284 173 L C 0.197 177.037 176.870 -0.050 0.000 1.013 173 L CA -0.145 54.582 54.840 -0.188 0.000 0.819 173 L CB 1.299 43.097 42.059 -0.434 0.000 1.227 173 L HN 0.728 nan 8.230 nan 0.000 0.417 174 E N 2.473 122.677 120.200 0.007 0.000 2.313 174 E HA 0.483 4.833 4.350 0.000 0.000 0.276 174 E C -0.596 176.056 176.600 0.087 0.000 1.031 174 E CA -0.401 56.024 56.400 0.041 0.000 0.857 174 E CB 1.574 31.290 29.700 0.026 0.000 1.040 174 E HN 0.469 nan 8.360 nan 0.000 0.408 198 R N 2.007 122.469 120.500 -0.063 0.000 2.152 198 R HA -0.099 4.241 4.340 0.000 0.000 0.232 198 R C 2.179 178.454 176.300 -0.042 0.000 1.117 198 R CA 1.363 57.445 56.100 -0.030 0.000 0.981 198 R CB -0.103 30.183 30.300 -0.024 0.000 0.870 198 R HN 0.434 nan 8.270 nan 0.000 0.451 199 R N 0.813 121.235 120.500 -0.131 0.000 2.103 199 R HA -0.166 4.174 4.340 0.000 0.000 0.242 199 R C 1.840 178.110 176.300 -0.051 0.000 1.142 199 R CA 1.643 57.659 56.100 -0.140 0.000 0.960 199 R CB -0.304 29.825 30.300 -0.285 0.000 0.858 199 R HN 0.224 nan 8.270 nan 0.000 0.439 200 F N 0.438 120.324 119.950 -0.107 0.000 2.134 200 F HA -0.230 4.298 4.527 0.000 0.000 0.299 200 F C 2.218 177.987 175.800 -0.051 0.000 1.097 200 F CA 0.143 58.064 58.000 -0.131 0.000 1.264 200 F CB -0.046 38.856 39.000 -0.163 0.000 1.001 200 F HN 0.072 nan 8.300 nan 0.000 0.479 201 L N -0.159 121.158 121.223 0.157 0.000 2.131 201 L HA -0.191 4.149 4.340 0.000 0.000 0.210 201 L C 2.374 179.285 176.870 0.067 0.000 1.092 201 L CA 2.079 56.967 54.840 0.081 0.000 0.759 201 L CB -1.598 40.490 42.059 0.049 0.000 0.903 201 L HN 0.226 nan 8.230 nan 0.000 0.435 202 S N -2.787 112.958 115.700 0.075 0.000 2.540 202 S HA 0.085 4.555 4.470 0.000 0.000 0.218 202 S C 1.367 176.030 174.600 0.104 0.000 0.977 202 S CA -0.267 57.976 58.200 0.071 0.000 0.918 202 S CB 0.372 63.604 63.200 0.053 0.000 0.806 202 S HN 0.456 nan 8.310 nan 0.000 0.496 203 E N 0.776 121.065 120.200 0.149 0.000 2.330 203 E HA 0.208 4.558 4.350 0.000 0.000 0.200 203 E C 0.436 177.170 176.600 0.223 0.000 0.922 203 E CA 0.439 56.967 56.400 0.213 0.000 0.935 203 E CB 1.225 31.102 29.700 0.295 0.000 0.917 203 E HN 0.531 nan 8.360 nan 0.000 0.491 204 V N -1.683 118.343 119.914 0.188 0.000 3.102 204 V HA 0.360 4.480 4.120 0.000 0.000 0.312 204 V C -0.288 175.842 176.094 0.059 0.000 1.135 204 V CA -0.830 61.562 62.300 0.153 0.000 1.022 204 V CB 2.179 34.112 31.823 0.183 0.000 1.056 204 V HN -0.172 nan 8.190 nan 0.000 0.436 205 D N -0.437 119.983 120.400 0.033 0.000 2.324 205 D HA 0.194 4.834 4.640 0.000 0.000 0.212 205 D C -0.482 175.577 176.300 -0.402 0.000 0.984 205 D CA 1.521 55.424 54.000 -0.160 0.000 0.885 205 D CB 0.490 41.220 40.800 -0.117 0.000 0.996 205 D HN 0.639 nan 8.370 nan 0.000 0.505 206 Y N -0.296 120.031 120.300 0.045 0.000 2.553 206 Y HA 0.500 5.050 4.550 0.000 0.000 0.347 206 Y C -0.329 175.564 175.900 -0.012 0.000 1.019 206 Y CA -0.830 57.288 58.100 0.030 0.000 1.032 206 Y CB 2.167 40.660 38.460 0.055 0.000 1.284 206 Y HN -0.338 nan 8.280 nan 0.000 0.466 207 L N 2.726 124.014 121.223 0.109 0.000 2.362 207 L HA 0.740 5.080 4.340 0.000 0.000 0.275 207 L C -1.327 175.537 176.870 -0.010 0.000 0.998 207 L CA -1.076 53.731 54.840 -0.054 0.000 0.820 207 L CB 1.948 43.846 42.059 -0.267 0.000 1.270 207 L HN 0.348 nan 8.230 nan 0.000 0.415 208 V N 1.853 121.777 119.914 0.016 0.000 2.444 208 V HA 0.353 4.473 4.120 0.000 0.000 0.294 208 V C -0.554 175.452 176.094 -0.148 0.000 1.022 208 V CA -0.602 61.731 62.300 0.056 0.000 0.850 208 V CB 1.673 33.669 31.823 0.289 0.000 0.992 208 V HN 0.817 nan 8.190 nan 0.000 0.426 209 C N 5.739 124.804 119.300 -0.392 0.000 2.281 209 C HA 0.839 5.300 4.460 0.000 0.000 0.323 209 C C 0.261 175.042 174.990 -0.349 0.000 1.270 209 C CA -0.809 57.927 59.018 -0.471 0.000 1.559 209 C CB 0.153 27.306 27.740 -0.979 0.000 2.239 209 C HN 0.801 nan 8.230 nan 0.000 0.488 210 V N -0.239 119.576 119.914 -0.166 0.000 3.141 210 V HA 0.707 4.827 4.120 0.000 0.000 0.312 210 V C -1.022 175.059 176.094 -0.023 0.000 1.157 210 V CA -0.549 61.704 62.300 -0.079 0.000 1.041 210 V CB 1.749 33.501 31.823 -0.118 0.000 1.071 210 V HN 0.588 nan 8.190 nan 0.000 0.441 211 D N 0.377 120.773 120.400 -0.006 0.000 2.313 211 D HA 0.377 5.017 4.640 0.000 0.000 0.247 211 D C 0.668 176.846 176.300 -0.204 0.000 1.094 211 D CA -0.003 53.922 54.000 -0.125 0.000 0.925 211 D CB 2.156 42.859 40.800 -0.162 0.000 1.188 211 D HN 0.468 nan 8.370 nan 0.000 0.430 212 V N 1.288 121.004 119.914 -0.330 0.000 2.788 212 V HA -0.112 4.008 4.120 0.000 0.000 0.251 212 V C 0.482 176.431 176.094 -0.243 0.000 1.068 212 V CA 0.968 63.008 62.300 -0.434 0.000 1.090 212 V CB -0.196 31.451 31.823 -0.292 0.000 0.710 212 V HN 0.537 nan 8.190 nan 0.000 0.467 213 D N 1.135 121.264 120.400 -0.451 0.000 2.801 213 D HA 0.143 4.784 4.640 0.000 0.000 0.232 213 D C 0.050 176.084 176.300 -0.443 0.000 1.128 213 D CA 0.195 53.693 54.000 -0.836 0.000 1.003 213 D CB 0.012 40.007 40.800 -1.343 0.000 1.110 213 D HN 0.298 nan 8.370 nan 0.000 0.477 214 M N 0.566 120.051 119.600 -0.193 0.000 2.755 214 M HA 0.387 4.867 4.480 0.000 0.000 0.273 214 M C -0.680 175.568 176.300 -0.086 0.000 1.278 214 M CA -0.564 54.529 55.300 -0.345 0.000 0.819 214 M CB 2.498 34.553 32.600 -0.909 0.000 1.694 214 M HN 0.205 nan 8.290 nan 0.000 0.460 215 E N 0.364 120.416 120.200 -0.247 0.000 2.366 215 E HA 0.669 5.019 4.350 0.000 0.000 0.278 215 E C -1.849 174.752 176.600 0.001 0.000 0.923 215 E CA -0.680 55.722 56.400 0.003 0.000 0.761 215 E CB 1.901 31.646 29.700 0.074 0.000 1.231 215 E HN 0.324 nan 8.360 nan 0.000 0.443 216 F N 1.315 121.389 119.950 0.208 0.000 2.410 216 F HA 0.410 4.937 4.527 0.000 0.000 0.348 216 F C 1.456 177.294 175.800 0.063 0.000 1.106 216 F CA -0.432 57.698 58.000 0.217 0.000 1.163 216 F CB 1.289 40.399 39.000 0.183 0.000 1.129 216 F HN 0.479 nan 8.300 nan 0.000 0.516 217 R N 0.154 120.648 120.500 -0.010 0.000 2.469 217 R HA 0.178 4.518 4.340 0.000 0.000 0.250 217 R C -0.532 175.426 176.300 -0.570 0.000 0.909 217 R CA 0.006 55.989 56.100 -0.195 0.000 1.050 217 R CB 0.557 30.798 30.300 -0.098 0.000 1.256 217 R HN 0.561 nan 8.270 nan 0.000 0.550 218 D N -1.265 118.755 120.400 -0.634 0.000 2.692 218 D HA 0.027 4.667 4.640 0.000 0.000 0.303 218 D C -1.431 174.784 176.300 -0.142 0.000 1.278 218 D CA -0.817 52.908 54.000 -0.458 0.000 0.852 218 D CB 0.966 41.671 40.800 -0.160 0.000 1.375 218 D HN -0.031 nan 8.370 nan 0.000 0.453 219 H N -0.183 118.889 119.070 0.003 0.000 3.125 219 H HA 0.337 4.893 4.556 0.000 0.000 0.310 219 H C -0.797 174.586 175.328 0.091 0.000 0.980 219 H CA 0.831 56.941 56.048 0.103 0.000 1.422 219 H CB 0.264 30.094 29.762 0.112 0.000 1.432 219 H HN -0.072 nan 8.280 nan 0.000 0.577 220 V N 6.282 125.951 119.914 -0.408 0.000 2.445 220 V HA 0.456 4.576 4.120 0.000 0.000 0.283 220 V C 0.633 176.358 176.094 -0.615 0.000 1.014 220 V CA 0.152 62.349 62.300 -0.172 0.000 0.852 220 V CB 1.172 33.189 31.823 0.323 0.000 1.021 220 V HN 1.043 nan 8.190 nan 0.000 0.435 221 G N 2.019 110.371 108.800 -0.746 0.000 3.262 221 G HA2 0.519 4.479 3.960 0.000 0.000 0.229 221 G HA3 0.519 4.479 3.960 0.000 0.000 0.229 221 G C 0.991 175.514 174.900 -0.628 0.000 1.280 221 G CA 0.231 44.929 45.100 -0.671 0.000 0.951 221 G HN 0.804 nan 8.290 nan 0.000 0.589 222 V N -0.320 119.178 119.914 -0.695 0.000 3.026 222 V HA -0.057 4.063 4.120 0.000 0.000 0.265 222 V C 2.211 177.752 176.094 -0.922 0.000 1.121 222 V CA 2.309 63.980 62.300 -1.047 0.000 1.142 222 V CB -0.718 30.286 31.823 -1.365 0.000 0.730 222 V HN 0.730 nan 8.190 nan 0.000 0.503 223 E N 2.695 122.490 120.200 -0.675 0.000 2.333 223 E HA -0.239 4.111 4.350 0.000 0.000 0.198 223 E C 1.994 178.173 176.600 -0.703 0.000 1.007 223 E CA 2.062 58.030 56.400 -0.720 0.000 0.845 223 E CB -0.606 28.331 29.700 -1.271 0.000 0.766 223 E HN 0.883 nan 8.360 nan 0.000 0.507 224 I N -1.536 118.568 120.570 -0.777 0.000 3.226 224 I HA 0.146 4.317 4.170 0.000 0.000 0.277 224 I C 0.865 176.499 176.117 -0.805 0.000 1.243 224 I CA -0.290 60.452 61.300 -0.929 0.000 1.459 224 I CB -0.084 37.226 38.000 -1.150 0.000 1.093 224 I HN -0.168 nan 8.210 nan 0.000 0.453 225 L N 2.414 123.197 121.223 -0.734 0.000 2.455 225 L HA 0.305 4.646 4.340 0.000 0.000 0.272 225 L C 0.303 177.017 176.870 -0.259 0.000 1.174 225 L CA 0.623 55.055 54.840 -0.681 0.000 0.869 225 L CB 0.481 41.773 42.059 -1.278 0.000 1.130 225 L HN 0.309 nan 8.230 nan 0.000 0.474 226 T N 2.202 116.762 114.554 0.011 0.000 2.686 226 T HA 0.240 4.590 4.350 0.000 0.000 0.308 226 T C -2.365 172.558 174.700 0.372 0.000 1.667 226 T CA -0.725 61.508 62.100 0.223 0.000 0.987 226 T CB 1.426 70.381 68.868 0.144 0.000 1.652 226 T HN 0.177 nan 8.240 nan 0.000 0.496 227 P HA 0.136 nan 4.420 nan 0.000 0.215 227 P C -0.282 177.128 177.300 0.183 0.000 1.153 227 P CA 0.772 64.008 63.100 0.226 0.000 0.853 227 P CB 0.161 31.952 31.700 0.151 0.000 0.788 228 L N -1.264 120.064 121.223 0.176 0.000 2.562 228 L HA 0.501 4.841 4.340 0.000 0.000 0.266 228 L C -1.543 175.418 176.870 0.151 0.000 0.949 228 L CA -1.184 53.716 54.840 0.100 0.000 0.879 228 L CB 0.997 43.099 42.059 0.072 0.000 1.278 228 L HN -0.151 nan 8.230 nan 0.000 0.404 229 F N 2.449 122.420 119.950 0.036 0.000 2.588 229 F HA 1.023 5.550 4.527 0.000 0.000 0.310 229 F C -0.089 175.687 175.800 -0.039 0.000 1.082 229 F CA -0.601 57.383 58.000 -0.026 0.000 0.929 229 F CB 1.606 40.545 39.000 -0.102 0.000 1.254 229 F HN 0.623 nan 8.300 nan 0.000 0.455 230 G N 0.333 109.231 108.800 0.164 0.000 2.630 230 G HA2 0.617 4.577 3.960 0.000 0.000 0.296 230 G HA3 0.617 4.577 3.960 0.000 0.000 0.296 230 G C -1.757 173.289 174.900 0.244 0.000 1.285 230 G CA -1.103 44.034 45.100 0.061 0.000 0.958 230 G HN 0.769 nan 8.290 nan 0.000 0.479 231 T N 1.016 115.726 114.554 0.261 0.000 2.841 231 T HA 0.420 4.771 4.350 0.000 0.000 0.283 231 T C 0.158 174.957 174.700 0.166 0.000 1.000 231 T CA -0.344 61.817 62.100 0.101 0.000 0.977 231 T CB 1.351 70.216 68.868 -0.006 0.000 0.979 231 T HN 0.324 nan 8.240 nan 0.000 0.446 232 L N 3.939 125.175 121.223 0.021 0.000 2.418 232 L HA 0.151 4.491 4.340 0.000 0.000 0.274 232 L C 1.099 178.084 176.870 0.193 0.000 1.135 232 L CA -0.569 54.292 54.840 0.035 0.000 0.870 232 L CB 0.037 42.063 42.059 -0.053 0.000 1.154 232 L HN 0.625 nan 8.230 nan 0.000 0.462 233 H N 7.409 126.590 119.070 0.185 0.000 3.070 233 H HA 0.012 4.568 4.556 0.000 0.000 0.313 233 H C -1.553 173.973 175.328 0.331 0.000 0.997 233 H CA -1.469 54.745 56.048 0.277 0.000 1.438 233 H CB 1.333 31.367 29.762 0.454 0.000 1.455 233 H HN 0.417 nan 8.280 nan 0.000 0.575 234 P HA -0.098 nan 4.420 nan 0.000 0.221 234 P C 0.992 178.487 177.300 0.325 0.000 1.145 234 P CA 1.513 64.800 63.100 0.313 0.000 0.795 234 P CB 0.098 31.674 31.700 -0.207 0.000 0.775 235 G N -2.637 106.386 108.800 0.372 0.000 3.233 235 G HA2 0.137 4.097 3.960 0.000 0.000 0.234 235 G HA3 0.137 4.097 3.960 0.000 0.000 0.234 235 G C 0.452 174.986 174.900 -0.612 0.000 1.137 235 G CA -0.061 44.927 45.100 -0.187 0.000 0.763 235 G HN 0.159 nan 8.290 nan 0.000 0.549 236 F N -1.093 118.913 119.950 0.092 0.000 2.915 236 F HA 0.170 4.697 4.527 0.000 0.000 0.347 236 F C 1.730 177.645 175.800 0.192 0.000 1.104 236 F CA -1.241 56.778 58.000 0.032 0.000 1.126 236 F CB -0.076 38.834 39.000 -0.148 0.000 1.145 236 F HN 0.229 nan 8.300 nan 0.000 0.541 237 Y N -0.588 119.940 120.300 0.380 0.000 2.315 237 Y HA 0.066 4.616 4.550 0.000 0.000 0.288 237 Y C 1.778 177.904 175.900 0.377 0.000 1.154 237 Y CA 1.339 59.668 58.100 0.382 0.000 1.229 237 Y CB -1.119 37.555 38.460 0.356 0.000 0.980 237 Y HN -0.005 nan 8.280 nan 0.000 0.540 238 G N -0.061 108.633 108.800 -0.177 0.000 3.502 238 G HA2 0.273 4.233 3.960 0.000 0.000 0.267 238 G HA3 0.273 4.233 3.960 0.000 0.000 0.267 238 G C -0.319 174.594 174.900 0.022 0.000 1.090 238 G CA -0.156 44.908 45.100 -0.059 0.000 0.795 238 G HN 0.272 nan 8.290 nan 0.000 0.535 239 S N -0.046 115.742 115.700 0.146 0.000 2.654 239 S HA 0.588 5.059 4.470 0.000 0.000 0.283 239 S C 0.330 174.869 174.600 -0.101 0.000 1.180 239 S CA -0.447 57.805 58.200 0.087 0.000 1.021 239 S CB 1.690 65.045 63.200 0.258 0.000 1.018 239 S HN 0.169 nan 8.310 nan 0.000 0.532 240 S N 1.053 116.603 115.700 -0.249 0.000 2.601 240 S HA 0.129 4.599 4.470 0.000 0.000 0.271 240 S C 1.663 175.735 174.600 -0.880 0.000 1.305 240 S CA -0.797 57.169 58.200 -0.390 0.000 1.022 240 S CB 0.677 63.739 63.200 -0.230 0.000 0.940 240 S HN 0.757 nan 8.310 nan 0.000 0.525 241 R N 1.954 121.900 120.500 -0.923 0.000 2.139 241 R HA -0.184 4.156 4.340 0.000 0.000 0.243 241 R C 1.197 177.108 176.300 -0.649 0.000 1.145 241 R CA 1.878 57.302 56.100 -1.127 0.000 0.976 241 R CB -0.588 29.492 30.300 -0.367 0.000 0.866 241 R HN 0.684 nan 8.270 nan 0.000 0.449 242 E N 1.274 121.244 120.200 -0.384 0.000 2.118 242 E HA -0.173 4.177 4.350 0.000 0.000 0.195 242 E C 2.005 178.489 176.600 -0.194 0.000 0.992 242 E CA 1.334 57.611 56.400 -0.205 0.000 0.804 242 E CB -0.142 29.475 29.700 -0.138 0.000 0.741 242 E HN 0.591 nan 8.360 nan 0.000 0.458 243 A N 0.955 123.621 122.820 -0.256 0.000 2.178 243 A HA 0.085 4.405 4.320 0.000 0.000 0.211 243 A C 0.605 178.131 177.584 -0.096 0.000 1.157 243 A CA -0.290 51.676 52.037 -0.117 0.000 0.780 243 A CB -0.348 18.627 19.000 -0.042 0.000 0.828 243 A HN 0.113 nan 8.150 nan 0.000 0.476 244 F N 1.347 121.051 119.950 -0.410 0.000 2.607 244 F HA 0.032 4.559 4.527 0.000 0.000 0.374 244 F C 1.486 176.805 175.800 -0.801 0.000 1.104 244 F CA 0.365 57.830 58.000 -0.892 0.000 1.296 244 F CB 0.727 39.047 39.000 -1.134 0.000 1.085 244 F HN 0.170 nan 8.300 nan 0.000 0.584 245 T N 1.334 115.349 114.554 -0.898 0.000 3.820 245 T HA 0.181 4.531 4.350 0.000 0.000 0.224 245 T C -0.097 174.669 174.700 0.109 0.000 0.869 245 T CA -0.342 61.570 62.100 -0.313 0.000 0.932 245 T CB -1.151 67.598 68.868 -0.198 0.000 1.259 245 T HN 0.360 nan 8.240 nan 0.000 0.676 246 Y N 0.707 121.097 120.300 0.150 0.000 2.335 246 Y HA 0.280 4.830 4.550 0.000 0.000 0.348 246 Y C 1.157 177.144 175.900 0.145 0.000 1.280 246 Y CA -1.361 56.866 58.100 0.210 0.000 1.504 246 Y CB 0.479 39.026 38.460 0.145 0.000 1.366 246 Y HN 0.243 nan 8.280 nan 0.000 0.621 247 E N 1.028 121.393 120.200 0.275 0.000 2.290 247 E HA 0.076 4.426 4.350 0.000 0.000 0.277 247 E C -0.130 176.612 176.600 0.237 0.000 1.035 247 E CA -0.172 56.326 56.400 0.163 0.000 0.873 247 E CB 0.602 30.334 29.700 0.053 0.000 1.029 247 E HN 0.376 nan 8.360 nan 0.000 0.419 248 R N 3.682 124.321 120.500 0.231 0.000 2.397 248 R HA 0.205 4.546 4.340 0.000 0.000 0.241 248 R C -0.083 176.390 176.300 0.288 0.000 0.914 248 R CA -0.038 56.259 56.100 0.327 0.000 1.071 248 R CB 0.092 30.514 30.300 0.204 0.000 1.116 248 R HN 0.399 nan 8.270 nan 0.000 0.524 249 R N 1.407 121.981 120.500 0.124 0.000 2.216 249 R HA 0.179 4.519 4.340 0.000 0.000 0.332 249 R C -1.743 174.359 176.300 -0.331 0.000 1.056 249 R CA -1.670 54.374 56.100 -0.093 0.000 0.901 249 R CB 0.855 31.120 30.300 -0.057 0.000 1.039 249 R HN -0.188 nan 8.270 nan 0.000 0.456 250 P HA -0.166 nan 4.420 nan 0.000 0.223 250 P C 0.450 177.544 177.300 -0.343 0.000 1.144 250 P CA 1.024 63.543 63.100 -0.968 0.000 0.783 250 P CB 0.371 31.615 31.700 -0.761 0.000 0.771 251 Q N -1.199 118.476 119.800 -0.208 0.000 2.369 251 Q HA 0.021 4.361 4.340 0.000 0.000 0.206 251 Q C 0.988 176.965 176.000 -0.039 0.000 0.963 251 Q CA 0.590 56.335 55.803 -0.097 0.000 0.894 251 Q CB -0.544 28.149 28.738 -0.075 0.000 0.965 251 Q HN 0.122 nan 8.270 nan 0.000 0.475 252 S N -0.349 115.338 115.700 -0.022 0.000 2.585 252 S HA 0.106 4.576 4.470 0.000 0.000 0.277 252 S C 0.792 175.440 174.600 0.080 0.000 1.241 252 S CA -0.623 57.598 58.200 0.035 0.000 1.041 252 S CB 0.881 64.096 63.200 0.024 0.000 0.987 252 S HN 0.087 nan 8.310 nan 0.000 0.512 253 Q N 2.540 122.401 119.800 0.101 0.000 2.364 253 Q HA 0.022 4.362 4.340 0.000 0.000 0.207 253 Q C 1.697 177.748 176.000 0.086 0.000 0.970 253 Q CA 1.172 57.045 55.803 0.117 0.000 0.888 253 Q CB -0.333 28.500 28.738 0.159 0.000 0.951 253 Q HN 0.797 nan 8.270 nan 0.000 0.469 254 A N -0.321 122.488 122.820 -0.018 0.000 2.275 254 A HA -0.017 4.303 4.320 0.000 0.000 0.212 254 A C 0.332 177.885 177.584 -0.052 0.000 1.201 254 A CA -0.472 51.469 52.037 -0.159 0.000 0.843 254 A CB -0.389 18.276 19.000 -0.560 0.000 0.873 254 A HN 0.273 nan 8.150 nan 0.000 0.492 255 Y N 0.894 121.144 120.300 -0.083 0.000 2.810 255 Y HA 0.285 4.836 4.550 0.000 0.000 0.332 255 Y C -0.339 175.521 175.900 -0.066 0.000 1.243 255 Y CA -0.074 57.995 58.100 -0.051 0.000 1.537 255 Y CB -0.049 38.394 38.460 -0.028 0.000 1.265 255 Y HN 0.219 nan 8.280 nan 0.000 0.572 256 I N 9.616 129.801 120.570 -0.642 0.000 2.497 256 I HA 0.257 4.427 4.170 0.000 0.000 0.284 256 I C -2.326 173.426 176.117 -0.609 0.000 1.060 256 I CA -2.183 58.724 61.300 -0.656 0.000 1.071 256 I CB 2.084 39.765 38.000 -0.533 0.000 1.216 256 I HN 0.509 nan 8.210 nan 0.000 0.442 257 P HA 0.051 nan 4.420 nan 0.000 0.271 257 P C 0.123 177.399 177.300 -0.040 0.000 1.233 257 P CA -0.306 62.633 63.100 -0.268 0.000 0.789 257 P CB 1.082 32.686 31.700 -0.161 0.000 0.951 258 K N 1.059 121.477 120.400 0.031 0.000 2.211 258 K HA -0.131 4.190 4.320 0.000 0.000 0.204 258 K C 1.015 177.622 176.600 0.012 0.000 1.047 258 K CA 1.534 57.842 56.287 0.035 0.000 0.935 258 K CB -0.713 31.803 32.500 0.027 0.000 0.728 258 K HN 0.611 nan 8.250 nan 0.000 0.452 259 D N -0.123 120.280 120.400 0.004 0.000 2.342 259 D HA 0.030 4.670 4.640 0.000 0.000 0.221 259 D C -0.041 176.259 176.300 -0.001 0.000 1.101 259 D CA -0.031 53.967 54.000 -0.004 0.000 0.837 259 D CB 0.055 40.852 40.800 -0.005 0.000 0.938 259 D HN 0.089 nan 8.370 nan 0.000 0.508 260 E N -0.450 119.758 120.200 0.014 0.000 2.336 260 E HA 0.637 4.987 4.350 0.000 0.000 0.267 260 E C -0.414 176.265 176.600 0.131 0.000 0.906 260 E CA -1.188 55.221 56.400 0.015 0.000 0.781 260 E CB 2.243 31.903 29.700 -0.067 0.000 1.261 260 E HN 0.190 nan 8.360 nan 0.000 0.436 261 G N 1.688 110.563 108.800 0.126 0.000 2.931 261 G HA2 -0.092 3.868 3.960 0.000 0.000 0.675 261 G HA3 -0.092 3.868 3.960 0.000 0.000 0.675 261 G C -0.552 174.489 174.900 0.235 0.000 1.339 261 G CA -0.672 44.612 45.100 0.306 0.000 0.866 261 G HN 0.518 nan 8.290 nan 0.000 0.616 262 D N 0.270 120.792 120.400 0.202 0.000 2.468 262 D HA 0.285 4.925 4.640 0.000 0.000 0.243 262 D C 0.753 176.835 176.300 -0.364 0.000 0.994 262 D CA 1.325 55.266 54.000 -0.098 0.000 0.932 262 D CB 0.286 41.155 40.800 0.115 0.000 1.078 262 D HN 0.346 nan 8.370 nan 0.000 0.473 263 F N -1.382 118.705 119.950 0.229 0.000 2.726 263 F HA 0.359 4.886 4.527 0.000 0.000 0.324 263 F C -0.930 174.528 175.800 -0.569 0.000 1.140 263 F CA -1.325 56.603 58.000 -0.119 0.000 0.964 263 F CB 1.480 40.233 39.000 -0.411 0.000 1.399 263 F HN -0.291 nan 8.300 nan 0.000 0.491 264 Y N 1.552 121.337 120.300 -0.860 0.000 2.402 264 Y HA 0.506 5.056 4.550 0.000 0.000 0.332 264 Y C -1.299 174.395 175.900 -0.343 0.000 0.960 264 Y CA -1.009 56.606 58.100 -0.808 0.000 1.228 264 Y CB 0.294 37.924 38.460 -1.384 0.000 1.120 264 Y HN 0.385 nan 8.280 nan 0.000 0.491 265 Y N 5.024 125.113 120.300 -0.351 0.000 2.307 265 Y HA 0.369 4.919 4.550 0.000 0.000 0.324 265 Y C -0.129 175.649 175.900 -0.203 0.000 1.238 265 Y CA -0.746 57.260 58.100 -0.157 0.000 1.280 265 Y CB 0.774 39.187 38.460 -0.079 0.000 1.248 265 Y HN 0.420 nan 8.280 nan 0.000 0.508 266 L N 1.474 122.803 121.223 0.178 0.000 2.349 266 L HA 0.242 4.582 4.340 0.000 0.000 0.275 266 L C 1.394 178.361 176.870 0.161 0.000 1.115 266 L CA 0.093 55.027 54.840 0.156 0.000 0.820 266 L CB 0.996 43.139 42.059 0.140 0.000 1.135 266 L HN 1.027 nan 8.230 nan 0.000 0.445 267 G N 1.537 110.416 108.800 0.132 0.000 2.572 267 G HA2 -0.089 3.871 3.960 0.000 0.000 0.216 267 G HA3 -0.089 3.871 3.960 0.000 0.000 0.216 267 G C 1.199 176.260 174.900 0.268 0.000 1.133 267 G CA 0.541 45.729 45.100 0.148 0.000 0.791 267 G HN 0.847 nan 8.290 nan 0.000 0.538 268 G N -0.677 108.254 108.800 0.219 0.000 2.920 268 G HA2 0.297 4.257 3.960 0.000 0.000 0.208 268 G HA3 0.297 4.257 3.960 0.000 0.000 0.208 268 G C -0.179 174.916 174.900 0.326 0.000 1.159 268 G CA -0.331 44.891 45.100 0.204 0.000 0.784 268 G HN 0.332 nan 8.290 nan 0.000 0.535 269 F N 1.029 121.123 119.950 0.239 0.000 3.287 269 F HA 0.466 4.993 4.527 0.000 0.000 0.379 269 F C -1.468 174.509 175.800 0.294 0.000 1.268 269 F CA -1.690 56.446 58.000 0.227 0.000 1.220 269 F CB 0.830 40.001 39.000 0.284 0.000 1.687 269 F HN 0.042 nan 8.300 nan 0.000 0.648 270 F N 3.033 123.222 119.950 0.398 0.000 2.711 270 F HA 1.021 5.548 4.527 0.000 0.000 0.313 270 F C -0.491 174.982 175.800 -0.544 0.000 1.141 270 F CA -0.592 57.307 58.000 -0.168 0.000 0.941 270 F CB 1.588 40.465 39.000 -0.205 0.000 1.349 270 F HN 0.524 nan 8.300 nan 0.000 0.464 271 G N -0.797 107.282 108.800 -1.201 0.000 2.335 271 G HA2 0.688 4.648 3.960 0.000 0.000 0.291 271 G HA3 0.688 4.648 3.960 0.000 0.000 0.291 271 G C -0.790 173.689 174.900 -0.702 0.000 1.261 271 G CA 0.086 44.652 45.100 -0.890 0.000 0.871 271 G HN 2.243 nan 8.290 nan 0.000 0.491 272 G N -1.282 107.451 108.800 -0.112 0.000 2.356 272 G HA2 0.582 4.542 3.960 0.000 0.000 0.266 272 G HA3 0.582 4.542 3.960 0.000 0.000 0.266 272 G C 0.159 175.223 174.900 0.273 0.000 1.312 272 G CA 0.759 45.966 45.100 0.179 0.000 0.922 272 G HN 2.214 nan 8.290 nan 0.000 0.480 273 S N -0.551 115.264 115.700 0.191 0.000 2.584 273 S HA 0.370 4.840 4.470 0.000 0.000 0.270 273 S C 1.639 176.212 174.600 -0.045 0.000 1.346 273 S CA 0.284 58.461 58.200 -0.038 0.000 1.018 273 S CB 1.466 64.617 63.200 -0.081 0.000 0.899 273 S HN 1.437 nan 8.310 nan 0.000 0.542 274 V N 1.978 121.836 119.914 -0.094 0.000 2.332 274 V HA -0.241 3.879 4.120 0.000 0.000 0.248 274 V C 2.928 179.000 176.094 -0.036 0.000 1.055 274 V CA 2.419 64.679 62.300 -0.067 0.000 1.038 274 V CB -1.335 30.464 31.823 -0.039 0.000 0.651 274 V HN 1.028 nan 8.190 nan 0.000 0.450 275 Q N -0.306 119.475 119.800 -0.032 0.000 2.030 275 Q HA -0.256 4.084 4.340 0.000 0.000 0.204 275 Q C 2.294 178.283 176.000 -0.018 0.000 0.986 275 Q CA 1.986 57.779 55.803 -0.017 0.000 0.843 275 Q CB -0.101 28.629 28.738 -0.014 0.000 0.904 275 Q HN 0.601 nan 8.270 nan 0.000 0.420 276 E N -0.261 119.933 120.200 -0.011 0.000 2.106 276 E HA -0.121 4.230 4.350 0.000 0.000 0.192 276 E C 2.137 178.709 176.600 -0.047 0.000 0.984 276 E CA 0.988 57.385 56.400 -0.006 0.000 0.806 276 E CB -0.094 29.623 29.700 0.028 0.000 0.750 276 E HN 0.271 nan 8.360 nan 0.000 0.458 277 V N 1.391 121.277 119.914 -0.047 0.000 2.427 277 V HA -0.234 3.887 4.120 0.000 0.000 0.248 277 V C 2.367 178.410 176.094 -0.085 0.000 1.051 277 V CA 1.572 63.839 62.300 -0.054 0.000 1.048 277 V CB -0.433 31.357 31.823 -0.056 0.000 0.666 277 V HN 0.239 nan 8.190 nan 0.000 0.456 278 Q N -0.498 119.266 119.800 -0.060 0.000 2.119 278 Q HA -0.156 4.184 4.340 0.000 0.000 0.201 278 Q C 2.494 178.431 176.000 -0.105 0.000 0.972 278 Q CA 1.272 57.045 55.803 -0.050 0.000 0.847 278 Q CB -0.144 28.596 28.738 0.003 0.000 0.903 278 Q HN 0.567 nan 8.270 nan 0.000 0.433 279 R N 0.410 120.844 120.500 -0.110 0.000 2.081 279 R HA -0.104 4.236 4.340 0.000 0.000 0.235 279 R C 2.363 178.473 176.300 -0.316 0.000 1.131 279 R CA 0.998 57.022 56.100 -0.128 0.000 0.960 279 R CB -0.322 29.948 30.300 -0.050 0.000 0.856 279 R HN 0.256 nan 8.270 nan 0.000 0.436 280 L N 0.397 121.309 121.223 -0.518 0.000 2.027 280 L HA -0.162 4.178 4.340 0.000 0.000 0.206 280 L C 1.863 178.268 176.870 -0.775 0.000 1.074 280 L CA 1.650 55.804 54.840 -1.144 0.000 0.745 280 L CB -0.348 41.117 42.059 -0.991 0.000 0.898 280 L HN 0.153 nan 8.230 nan 0.000 0.433 281 T N -0.476 113.789 114.554 -0.482 0.000 2.746 281 T HA -0.231 4.119 4.350 0.000 0.000 0.267 281 T C 1.923 176.340 174.700 -0.471 0.000 1.039 281 T CA 1.631 63.440 62.100 -0.485 0.000 1.142 281 T CB -0.245 68.459 68.868 -0.273 0.000 0.866 281 T HN 0.348 nan 8.240 nan 0.000 0.444 282 R N 0.845 121.189 120.500 -0.260 0.000 2.081 282 R HA -0.030 4.310 4.340 0.000 0.000 0.235 282 R C 2.584 178.801 176.300 -0.138 0.000 1.131 282 R CA 1.429 57.454 56.100 -0.124 0.000 0.960 282 R CB -0.420 29.837 30.300 -0.073 0.000 0.856 282 R HN 0.366 nan 8.270 nan 0.000 0.436 283 A N 0.222 122.917 122.820 -0.208 0.000 1.898 283 A HA -0.155 4.165 4.320 0.000 0.000 0.216 283 A C 2.445 179.943 177.584 -0.145 0.000 1.181 283 A CA 1.491 53.454 52.037 -0.123 0.000 0.620 283 A CB -0.817 18.152 19.000 -0.052 0.000 0.819 283 A HN 0.585 nan 8.150 nan 0.000 0.442 284 C N -1.385 117.735 119.300 -0.299 0.000 2.446 284 C HA -0.044 4.417 4.460 0.000 0.000 0.277 284 C C 2.608 177.443 174.990 -0.258 0.000 1.275 284 C CA 0.919 59.761 59.018 -0.293 0.000 1.727 284 C CB -1.462 26.039 27.740 -0.398 0.000 2.010 284 C HN 0.666 nan 8.230 nan 0.000 0.486 285 H N 0.778 119.730 119.070 -0.196 0.000 2.353 285 H HA -0.107 4.450 4.556 0.000 0.000 0.300 285 H C 2.318 177.563 175.328 -0.138 0.000 1.090 285 H CA 1.447 57.394 56.048 -0.167 0.000 1.327 285 H CB -0.634 29.052 29.762 -0.126 0.000 1.383 285 H HN 0.640 nan 8.280 nan 0.000 0.508 286 Q N -0.135 119.676 119.800 0.018 0.000 2.119 286 Q HA -0.038 4.302 4.340 0.000 0.000 0.201 286 Q C 2.509 178.498 176.000 -0.018 0.000 0.972 286 Q CA 1.103 56.905 55.803 -0.001 0.000 0.847 286 Q CB -0.011 28.729 28.738 0.004 0.000 0.903 286 Q HN 0.414 nan 8.270 nan 0.000 0.433 287 A N 0.859 123.656 122.820 -0.039 0.000 1.898 287 A HA -0.158 4.162 4.320 0.000 0.000 0.216 287 A C 2.053 179.592 177.584 -0.075 0.000 1.181 287 A CA 1.261 53.292 52.037 -0.010 0.000 0.620 287 A CB -0.445 18.598 19.000 0.073 0.000 0.819 287 A HN 0.277 nan 8.150 nan 0.000 0.442 288 M N -1.179 118.262 119.600 -0.265 0.000 2.229 288 M HA -0.099 4.382 4.480 0.000 0.000 0.264 288 M C 2.289 178.545 176.300 -0.073 0.000 1.063 288 M CA 1.396 56.543 55.300 -0.256 0.000 1.114 288 M CB -0.475 31.944 32.600 -0.302 0.000 1.387 288 M HN 0.410 nan 8.290 nan 0.000 0.420 289 M N -0.511 119.057 119.600 -0.053 0.000 2.132 289 M HA -0.141 4.339 4.480 0.000 0.000 0.263 289 M C 2.177 178.472 176.300 -0.009 0.000 1.065 289 M CA 1.147 56.430 55.300 -0.028 0.000 1.122 289 M CB -0.412 32.172 32.600 -0.026 0.000 1.365 289 M HN 0.096 nan 8.290 nan 0.000 0.411 290 V N 0.442 120.357 119.914 0.001 0.000 2.343 290 V HA -0.270 3.850 4.120 0.000 0.000 0.247 290 V C 1.657 177.766 176.094 0.025 0.000 1.051 290 V CA 1.945 64.254 62.300 0.015 0.000 1.036 290 V CB -0.724 31.115 31.823 0.026 0.000 0.654 290 V HN 0.376 nan 8.190 nan 0.000 0.451 291 D N -0.672 119.753 120.400 0.043 0.000 2.117 291 D HA -0.175 4.465 4.640 0.000 0.000 0.197 291 D C 2.206 178.525 176.300 0.031 0.000 0.987 291 D CA 1.200 55.233 54.000 0.056 0.000 0.829 291 D CB -0.209 40.660 40.800 0.116 0.000 0.961 291 D HN 0.376 nan 8.370 nan 0.000 0.460 292 Q N 0.434 120.246 119.800 0.020 0.000 2.061 292 Q HA -0.093 4.247 4.340 0.000 0.000 0.204 292 Q C 1.925 177.928 176.000 0.005 0.000 0.984 292 Q CA 2.044 57.853 55.803 0.010 0.000 0.846 292 Q CB -0.497 28.240 28.738 -0.001 0.000 0.902 292 Q HN 0.237 nan 8.270 nan 0.000 0.421 293 A N -0.090 122.732 122.820 0.003 0.000 2.015 293 A HA -0.140 4.180 4.320 0.000 0.000 0.219 293 A C 1.503 179.088 177.584 0.001 0.000 1.163 293 A CA 1.552 53.589 52.037 0.001 0.000 0.646 293 A CB -0.549 18.451 19.000 -0.000 0.000 0.806 293 A HN 0.583 nan 8.150 nan 0.000 0.448 294 N N -0.769 117.934 118.700 0.005 0.000 2.383 294 N HA 0.261 5.001 4.740 0.000 0.000 0.192 294 N C 0.736 176.246 175.510 -0.001 0.000 1.141 294 N CA 0.253 53.304 53.050 0.002 0.000 0.851 294 N CB 0.112 38.601 38.487 0.004 0.000 0.976 294 N HN 0.558 nan 8.380 nan 0.000 0.465 295 G N 1.969 110.770 108.800 0.002 0.000 2.273 295 G HA2 -0.274 3.686 3.960 0.000 0.000 0.280 295 G HA3 -0.274 3.686 3.960 0.000 0.000 0.280 295 G C -0.232 174.667 174.900 -0.001 0.000 1.047 295 G CA 0.235 45.335 45.100 -0.000 0.000 0.869 295 G HN 0.412 nan 8.290 nan 0.000 0.502 296 I N -1.204 119.369 120.570 0.005 0.000 2.769 296 I HA 0.734 4.904 4.170 0.000 0.000 0.298 296 I C -1.211 174.914 176.117 0.014 0.000 1.128 296 I CA -1.357 59.944 61.300 0.001 0.000 1.031 296 I CB 2.151 40.149 38.000 -0.003 0.000 1.235 296 I HN 0.066 nan 8.210 nan 0.000 0.423 297 E N 5.669 125.864 120.200 -0.008 0.000 2.218 297 E HA 0.627 4.977 4.350 0.000 0.000 0.263 297 E C -0.817 175.728 176.600 -0.091 0.000 0.879 297 E CA -0.550 55.843 56.400 -0.011 0.000 0.762 297 E CB 1.874 31.568 29.700 -0.009 0.000 1.166 297 E HN 0.701 nan 8.360 nan 0.000 0.415 298 A N 3.853 126.638 122.820 -0.058 0.000 2.565 298 A HA 0.019 4.339 4.320 0.000 0.000 0.237 298 A C 1.516 178.910 177.584 -0.318 0.000 1.053 298 A CA 0.498 52.449 52.037 -0.143 0.000 0.755 298 A CB 0.384 19.284 19.000 -0.167 0.000 0.980 298 A HN 0.883 nan 8.150 nan 0.000 0.506 299 V N 2.369 122.128 119.914 -0.258 0.000 2.317 299 V HA -0.232 3.888 4.120 0.000 0.000 0.251 299 V C 1.140 176.822 176.094 -0.687 0.000 1.065 299 V CA 2.346 64.393 62.300 -0.422 0.000 1.049 299 V CB -0.367 31.299 31.823 -0.261 0.000 0.651 299 V HN 0.877 nan 8.190 nan 0.000 0.450 300 W N -0.971 120.265 121.300 -0.105 0.000 2.570 300 W HA 0.431 5.091 4.660 0.000 0.000 0.410 300 W C 1.181 177.806 176.519 0.176 0.000 0.889 300 W CA -0.075 57.321 57.345 0.085 0.000 2.386 300 W CB -0.060 29.511 29.460 0.186 0.000 1.228 300 W HN 0.558 nan 8.180 nan 0.000 0.692 301 H N -1.093 118.104 119.070 0.212 0.000 1.452 301 H HA -0.368 4.188 4.556 0.000 0.000 0.090 301 H C 1.357 176.857 175.328 0.286 0.000 0.988 301 H CA 1.732 57.910 56.048 0.216 0.000 1.901 301 H CB -1.171 28.685 29.762 0.157 0.000 2.257 301 H HN -0.026 nan 8.280 nan 0.000 0.961 302 D N 0.386 121.008 120.400 0.370 0.000 2.116 302 D HA -0.151 4.489 4.640 0.000 0.000 0.193 302 D C 2.085 178.482 176.300 0.161 0.000 0.998 302 D CA 1.746 55.871 54.000 0.209 0.000 0.836 302 D CB -0.523 40.329 40.800 0.088 0.000 0.951 302 D HN 0.627 nan 8.370 nan 0.000 0.449 303 E N 0.155 120.470 120.200 0.192 0.000 2.160 303 E HA -0.152 4.199 4.350 0.000 0.000 0.195 303 E C 1.808 178.460 176.600 0.085 0.000 0.991 303 E CA 1.142 57.613 56.400 0.119 0.000 0.810 303 E CB 0.111 29.923 29.700 0.187 0.000 0.742 303 E HN 0.063 nan 8.360 nan 0.000 0.466 304 S N -0.492 115.301 115.700 0.155 0.000 2.368 304 S HA -0.132 4.339 4.470 0.000 0.000 0.224 304 S C 1.556 176.087 174.600 -0.116 0.000 1.029 304 S CA 1.268 59.496 58.200 0.047 0.000 0.988 304 S CB -0.314 62.880 63.200 -0.010 0.000 0.838 304 S HN 0.462 nan 8.310 nan 0.000 0.462 305 H N 0.627 119.704 119.070 0.011 0.000 2.395 305 H HA 0.093 4.649 4.556 0.000 0.000 0.299 305 H C 2.029 177.311 175.328 -0.078 0.000 1.070 305 H CA 1.058 57.087 56.048 -0.032 0.000 1.356 305 H CB -0.254 29.479 29.762 -0.048 0.000 1.401 305 H HN 0.165 nan 8.280 nan 0.000 0.524 306 L N 0.717 121.920 121.223 -0.033 0.000 2.042 306 L HA -0.180 4.160 4.340 0.000 0.000 0.210 306 L C 1.731 178.543 176.870 -0.097 0.000 1.076 306 L CA 1.684 56.422 54.840 -0.171 0.000 0.749 306 L CB -0.536 41.351 42.059 -0.287 0.000 0.893 306 L HN 0.266 nan 8.230 nan 0.000 0.432 307 N N -0.221 118.434 118.700 -0.076 0.000 2.166 307 N HA -0.219 4.521 4.740 0.000 0.000 0.186 307 N C 1.841 177.286 175.510 -0.109 0.000 1.019 307 N CA 1.309 54.332 53.050 -0.044 0.000 0.856 307 N CB -0.062 38.381 38.487 -0.074 0.000 0.993 307 N HN 0.281 nan 8.380 nan 0.000 0.426 308 K N 0.778 121.104 120.400 -0.123 0.000 2.057 308 K HA -0.130 4.190 4.320 0.000 0.000 0.206 308 K C 1.975 178.551 176.600 -0.041 0.000 1.050 308 K CA 1.005 57.215 56.287 -0.129 0.000 0.935 308 K CB -0.769 31.678 32.500 -0.088 0.000 0.715 308 K HN 0.155 nan 8.250 nan 0.000 0.439 309 Y N 0.724 120.969 120.300 -0.091 0.000 2.145 309 Y HA -0.103 4.447 4.550 0.000 0.000 0.286 309 Y C 1.579 177.468 175.900 -0.019 0.000 1.145 309 Y CA 1.872 59.948 58.100 -0.040 0.000 1.148 309 Y CB -0.062 38.299 38.460 -0.166 0.000 0.981 309 Y HN 0.014 nan 8.280 nan 0.000 0.507 310 L N -0.471 120.724 121.223 -0.047 0.000 2.376 310 L HA -0.134 4.206 4.340 0.000 0.000 0.219 310 L C 2.149 178.927 176.870 -0.154 0.000 1.133 310 L CA 0.454 55.186 54.840 -0.180 0.000 0.816 310 L CB -0.419 41.376 42.059 -0.440 0.000 0.933 310 L HN 0.331 nan 8.230 nan 0.000 0.449 311 L N -0.369 120.783 121.223 -0.118 0.000 2.095 311 L HA -0.069 4.272 4.340 0.000 0.000 0.204 311 L C 2.583 179.294 176.870 -0.265 0.000 1.080 311 L CA 1.568 56.321 54.840 -0.145 0.000 0.759 311 L CB -0.365 41.594 42.059 -0.167 0.000 0.914 311 L HN 0.053 nan 8.230 nan 0.000 0.439 312 R N -0.774 119.544 120.500 -0.302 0.000 2.200 312 R HA 0.124 4.464 4.340 0.000 0.000 0.208 312 R C -0.076 175.779 176.300 -0.741 0.000 1.033 312 R CA 0.414 56.233 56.100 -0.468 0.000 1.000 312 R CB -0.707 29.317 30.300 -0.461 0.000 0.906 312 R HN 0.501 nan 8.270 nan 0.000 0.462 313 H N 0.567 119.325 119.070 -0.519 0.000 2.791 313 H HA 0.253 4.809 4.556 0.000 0.000 0.272 313 H C -0.544 174.528 175.328 -0.428 0.000 1.188 313 H CA -0.735 55.015 56.048 -0.497 0.000 1.436 313 H CB 0.865 30.201 29.762 -0.710 0.000 1.467 313 H HN -0.353 nan 8.280 nan 0.000 0.500 314 K N 4.021 124.170 120.400 -0.418 0.000 2.472 314 K HA 0.080 4.400 4.320 0.000 0.000 0.280 314 K C -2.323 174.157 176.600 -0.200 0.000 1.028 314 K CA -1.484 54.436 56.287 -0.613 0.000 1.045 314 K CB 0.155 31.807 32.500 -1.413 0.000 0.902 314 K HN 0.468 nan 8.250 nan 0.000 0.478 315 P HA 0.008 nan 4.420 nan 0.000 0.271 315 P C 0.510 178.025 177.300 0.360 0.000 1.218 315 P CA -0.053 63.148 63.100 0.169 0.000 0.780 315 P CB 0.394 32.179 31.700 0.142 0.000 0.901 316 T N -1.017 113.691 114.554 0.256 0.000 3.113 316 T HA 0.111 4.461 4.350 0.000 0.000 0.256 316 T C 0.554 175.377 174.700 0.206 0.000 1.131 316 T CA 0.589 62.841 62.100 0.254 0.000 1.074 316 T CB -0.044 68.935 68.868 0.185 0.000 0.944 316 T HN 0.387 nan 8.240 nan 0.000 0.516 317 K N 0.219 120.736 120.400 0.195 0.000 2.562 317 K HA 0.608 4.928 4.320 0.000 0.000 0.267 317 K C -1.968 174.685 176.600 0.088 0.000 0.938 317 K CA -0.794 55.540 56.287 0.077 0.000 0.840 317 K CB 3.156 35.632 32.500 -0.041 0.000 1.390 317 K HN -0.107 nan 8.250 nan 0.000 0.428 318 V N 3.502 123.401 119.914 -0.024 0.000 2.487 318 V HA 0.423 4.543 4.120 0.000 0.000 0.298 318 V C -0.394 175.535 176.094 -0.275 0.000 1.028 318 V CA -0.941 61.328 62.300 -0.053 0.000 0.860 318 V CB 1.585 33.353 31.823 -0.090 0.000 0.991 318 V HN 0.560 nan 8.190 nan 0.000 0.427 319 L N 3.895 124.909 121.223 -0.349 0.000 2.334 319 L HA 0.505 4.846 4.340 0.000 0.000 0.277 319 L C 0.923 177.506 176.870 -0.478 0.000 1.075 319 L CA -0.135 54.350 54.840 -0.593 0.000 0.804 319 L CB 1.726 43.251 42.059 -0.889 0.000 1.174 319 L HN 0.839 nan 8.230 nan 0.000 0.438 320 S N 2.087 117.428 115.700 -0.597 0.000 2.624 320 S HA 0.256 4.726 4.470 0.000 0.000 0.263 320 S C -1.954 172.397 174.600 -0.414 0.000 1.287 320 S CA -1.091 56.568 58.200 -0.902 0.000 0.990 320 S CB 0.780 62.796 63.200 -1.974 0.000 0.950 320 S HN 0.435 nan 8.310 nan 0.000 0.561 321 P HA -0.020 nan 4.420 nan 0.000 0.231 321 P C 0.753 178.040 177.300 -0.022 0.000 1.158 321 P CA 0.872 63.944 63.100 -0.046 0.000 0.763 321 P CB -0.118 31.601 31.700 0.032 0.000 0.805 322 E N -1.524 118.551 120.200 -0.209 0.000 2.160 322 E HA -0.203 4.147 4.350 0.000 0.000 0.195 322 E C 1.003 177.451 176.600 -0.254 0.000 0.991 322 E CA 1.080 57.313 56.400 -0.279 0.000 0.810 322 E CB -0.533 28.970 29.700 -0.329 0.000 0.742 322 E HN 0.449 nan 8.360 nan 0.000 0.466 323 Y N -0.241 120.030 120.300 -0.049 0.000 2.546 323 Y HA 0.207 4.757 4.550 0.000 0.000 0.287 323 Y C 0.700 176.819 175.900 0.365 0.000 1.158 323 Y CA 0.414 58.571 58.100 0.096 0.000 1.307 323 Y CB 0.560 38.904 38.460 -0.193 0.000 1.036 323 Y HN -0.062 nan 8.280 nan 0.000 0.532 324 L N 0.360 121.789 121.223 0.343 0.000 2.727 324 L HA 0.181 4.521 4.340 0.000 0.000 0.255 324 L C -1.625 175.372 176.870 0.212 0.000 0.983 324 L CA -0.269 54.749 54.840 0.297 0.000 0.945 324 L CB 0.663 42.924 42.059 0.337 0.000 1.242 324 L HN 0.147 nan 8.230 nan 0.000 0.449 325 W N 4.018 125.254 121.300 -0.106 0.000 2.820 325 W HA 0.466 5.126 4.660 0.000 0.000 0.350 325 W C -1.380 175.051 176.519 -0.148 0.000 1.116 325 W CA -0.374 56.895 57.345 -0.127 0.000 1.146 325 W CB 2.230 31.587 29.460 -0.172 0.000 1.433 325 W HN 0.363 nan 8.180 nan 0.000 0.561 326 D N 2.752 122.722 120.400 -0.717 0.000 2.346 326 D HA 0.060 4.700 4.640 0.000 0.000 0.255 326 D C 0.639 176.697 176.300 -0.403 0.000 1.276 326 D CA -0.115 53.626 54.000 -0.432 0.000 0.941 326 D CB 1.447 42.008 40.800 -0.398 0.000 1.199 326 D HN 0.523 nan 8.370 nan 0.000 0.537 327 Q N 2.433 122.225 119.800 -0.014 0.000 2.084 327 Q HA -0.210 4.130 4.340 0.000 0.000 0.202 327 Q C 1.634 177.687 176.000 0.089 0.000 0.978 327 Q CA 1.427 57.336 55.803 0.178 0.000 0.844 327 Q CB 0.273 29.116 28.738 0.175 0.000 0.898 327 Q HN 0.602 nan 8.270 nan 0.000 0.426 328 Q N -0.258 119.554 119.800 0.020 0.000 2.096 328 Q HA -0.198 4.142 4.340 0.000 0.000 0.204 328 Q C 1.902 177.901 176.000 -0.002 0.000 0.982 328 Q CA 1.427 57.242 55.803 0.020 0.000 0.850 328 Q CB 0.002 28.742 28.738 0.004 0.000 0.901 328 Q HN 0.434 nan 8.270 nan 0.000 0.422 329 L N -0.476 120.708 121.223 -0.065 0.000 2.249 329 L HA 0.116 4.456 4.340 0.000 0.000 0.207 329 L C 1.374 178.188 176.870 -0.093 0.000 1.090 329 L CA 1.235 56.022 54.840 -0.087 0.000 0.802 329 L CB 0.314 42.291 42.059 -0.137 0.000 0.947 329 L HN 0.260 nan 8.230 nan 0.000 0.453 330 L N -1.557 119.586 121.223 -0.133 0.000 2.858 330 L HA 0.482 4.822 4.340 0.000 0.000 0.251 330 L C 1.247 178.302 176.870 0.308 0.000 1.149 330 L CA 0.165 54.981 54.840 -0.040 0.000 0.955 330 L CB -0.221 41.539 42.059 -0.497 0.000 1.289 330 L HN 0.327 nan 8.230 nan 0.000 0.542 331 G N 0.775 109.761 108.800 0.309 0.000 2.528 331 G HA2 -0.334 3.626 3.960 0.000 0.000 0.262 331 G HA3 -0.334 3.626 3.960 0.000 0.000 0.262 331 G C -1.040 174.221 174.900 0.601 0.000 1.200 331 G CA 0.152 45.488 45.100 0.394 0.000 0.951 331 G HN 0.192 nan 8.290 nan 0.000 0.566 332 W N 2.511 123.952 121.300 0.235 0.000 2.451 332 W HA 0.579 5.240 4.660 0.000 0.000 0.285 332 W C -2.350 174.181 176.519 0.020 0.000 1.024 332 W CA -2.243 55.143 57.345 0.068 0.000 1.421 332 W CB -0.145 29.326 29.460 0.019 0.000 1.319 332 W HN 0.558 nan 8.180 nan 0.000 0.366 333 P HA 0.236 nan 4.420 nan 0.000 0.269 333 P C 0.827 178.226 177.300 0.164 0.000 1.215 333 P CA 0.324 63.562 63.100 0.230 0.000 0.780 333 P CB 0.953 32.800 31.700 0.245 0.000 0.898 334 A N 1.669 124.536 122.820 0.079 0.000 1.972 334 A HA -0.147 4.174 4.320 0.000 0.000 0.219 334 A C 2.043 179.638 177.584 0.019 0.000 1.169 334 A CA 1.634 53.679 52.037 0.013 0.000 0.635 334 A CB -1.323 17.672 19.000 -0.009 0.000 0.810 334 A HN 0.457 nan 8.150 nan 0.000 0.446 335 V N -0.234 119.698 119.914 0.030 0.000 2.867 335 V HA 0.015 4.135 4.120 0.000 0.000 0.260 335 V C 0.604 176.712 176.094 0.023 0.000 1.099 335 V CA 0.967 63.254 62.300 -0.022 0.000 1.122 335 V CB -0.420 31.399 31.823 -0.006 0.000 0.708 335 V HN 0.442 nan 8.190 nan 0.000 0.490 336 L N 0.838 122.088 121.223 0.045 0.000 2.264 336 L HA 0.428 4.769 4.340 0.000 0.000 0.287 336 L C 1.288 178.290 176.870 0.219 0.000 1.039 336 L CA -0.201 54.656 54.840 0.028 0.000 0.829 336 L CB 1.049 42.911 42.059 -0.328 0.000 1.211 336 L HN 0.104 nan 8.230 nan 0.000 0.427 337 R N 1.573 122.166 120.500 0.156 0.000 2.240 337 R HA 0.126 4.466 4.340 0.000 0.000 0.203 337 R C -0.100 176.330 176.300 0.218 0.000 1.011 337 R CA 0.649 56.849 56.100 0.166 0.000 1.007 337 R CB 0.288 30.632 30.300 0.073 0.000 0.911 337 R HN 0.503 nan 8.270 nan 0.000 0.468 338 K N 0.576 121.034 120.400 0.097 0.000 2.527 338 K HA 0.398 4.718 4.320 0.000 0.000 0.260 338 K C -1.291 175.141 176.600 -0.280 0.000 0.937 338 K CA -0.591 55.686 56.287 -0.017 0.000 0.826 338 K CB 2.565 35.046 32.500 -0.031 0.000 1.359 338 K HN -0.124 nan 8.250 nan 0.000 0.434 339 L N 3.638 124.608 121.223 -0.421 0.000 2.318 339 L HA 0.445 4.785 4.340 0.000 0.000 0.277 339 L C 0.856 177.553 176.870 -0.289 0.000 1.008 339 L CA -0.474 54.069 54.840 -0.495 0.000 0.846 339 L CB 1.173 42.787 42.059 -0.742 0.000 1.220 339 L HN 0.553 nan 8.230 nan 0.000 0.423 340 R N 2.446 122.806 120.500 -0.232 0.000 2.128 340 R HA 0.207 4.547 4.340 0.000 0.000 0.211 340 R C -0.068 176.256 176.300 0.041 0.000 1.067 340 R CA 0.722 56.734 56.100 -0.145 0.000 1.010 340 R CB 0.538 30.663 30.300 -0.290 0.000 0.922 340 R HN 0.328 nan 8.270 nan 0.000 0.457 341 F N 1.839 121.688 119.950 -0.168 0.000 2.562 341 F HA 0.313 4.840 4.527 0.000 0.000 0.319 341 F C -0.768 174.947 175.800 -0.142 0.000 1.154 341 F CA -0.773 57.080 58.000 -0.245 0.000 0.931 341 F CB 1.904 40.777 39.000 -0.213 0.000 1.198 341 F HN -0.096 nan 8.300 nan 0.000 0.444 342 T N 2.254 116.574 114.554 -0.390 0.000 2.901 342 T HA 0.819 5.169 4.350 0.000 0.000 0.293 342 T C -0.421 174.029 174.700 -0.417 0.000 1.084 342 T CA -0.916 60.996 62.100 -0.313 0.000 1.008 342 T CB 1.633 70.420 68.868 -0.135 0.000 1.170 342 T HN 0.754 nan 8.240 nan 0.000 0.509 343 A N 0.946 123.589 122.820 -0.295 0.000 2.407 343 A HA 0.610 4.931 4.320 0.000 0.000 0.248 343 A C 0.054 177.541 177.584 -0.161 0.000 1.082 343 A CA -0.638 51.241 52.037 -0.263 0.000 0.785 343 A CB 0.076 18.948 19.000 -0.212 0.000 1.020 343 A HN 0.889 nan 8.150 nan 0.000 0.489 344 V N 5.361 125.199 119.914 -0.126 0.000 2.318 344 V HA 0.285 4.405 4.120 0.000 0.000 0.271 344 V C -1.272 174.856 176.094 0.055 0.000 1.030 344 V CA -0.951 61.353 62.300 0.007 0.000 0.844 344 V CB 0.486 32.389 31.823 0.132 0.000 1.015 344 V HN 1.008 nan 8.190 nan 0.000 0.460 345 P HA 0.000 nan 4.420 nan 0.000 0.216 345 P CA 0.000 63.132 63.100 0.053 0.000 0.800 345 P CB 0.000 31.721 31.700 0.035 0.000 0.726