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 3fzq_1_B DATA FIRST_RESID 2 DATA SEQUENCE KLYKLLILDI DGTLRDEVYG IPESAKHAIR LCQKNHCSVV ICTGRSXGTI DATA SEQUENCE QDDVLSLGVD GYIAGGGNYI QYHGELLYNQ SFNQRLIKEV VCLLKKREVA DATA SEQUENCE FSIESQEKVF XNQKAKEIFE TXNQLKXXXX XXXXXXXXXX XTYENNIEEY DATA SEQUENCE KSQDIHKICL WSNEKVFDEV KDILQDKXEL AQRDISSQYY EIIQKDFHKG DATA SEQUENCE KAIKRLQERL GVTQKETICF GDGQNDIVXF QASDVTIAXK NSHQQLKDIA DATA SEQUENCE TSICEDIFDN GIYKELKRRN II 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.446 176.600 -0.256 0.000 0.988 2 K CA 0.000 56.126 56.287 -0.268 0.000 0.838 2 K CB 0.000 32.371 32.500 -0.215 0.000 1.064 3 L N 3.935 124.944 121.223 -0.356 0.000 2.471 3 L HA 0.435 4.773 4.340 -0.002 0.000 0.263 3 L C -1.690 175.015 176.870 -0.275 0.000 0.985 3 L CA -0.315 54.405 54.840 -0.200 0.000 0.868 3 L CB 0.745 42.741 42.059 -0.105 0.000 1.203 3 L HN 0.493 nan 8.230 nan 0.000 0.429 4 Y N 4.631 124.937 120.300 0.009 0.000 2.335 4 Y HA 0.305 4.853 4.550 -0.002 0.000 0.331 4 Y C 1.148 177.063 175.900 0.025 0.000 1.094 4 Y CA -0.115 57.993 58.100 0.013 0.000 1.253 4 Y CB 0.937 39.410 38.460 0.021 0.000 1.203 4 Y HN 0.430 nan 8.280 nan 0.000 0.508 5 K N 2.635 123.124 120.400 0.147 0.000 2.380 5 K HA 0.233 4.551 4.320 -0.002 0.000 0.198 5 K C -0.899 175.765 176.600 0.107 0.000 1.070 5 K CA 0.060 56.409 56.287 0.104 0.000 1.040 5 K CB 0.730 33.256 32.500 0.044 0.000 0.903 5 K HN 0.463 nan 8.250 nan 0.000 0.549 6 L N 1.534 122.836 121.223 0.131 0.000 2.491 6 L HA 0.395 4.734 4.340 -0.002 0.000 0.267 6 L C -1.715 175.219 176.870 0.106 0.000 0.971 6 L CA -0.946 53.954 54.840 0.101 0.000 0.857 6 L CB 1.507 43.601 42.059 0.059 0.000 1.226 6 L HN -0.118 nan 8.230 nan 0.000 0.408 7 L N 6.147 127.421 121.223 0.087 0.000 2.264 7 L HA 0.617 4.956 4.340 -0.002 0.000 0.289 7 L C -1.017 175.899 176.870 0.078 0.000 1.044 7 L CA 0.016 54.902 54.840 0.077 0.000 0.807 7 L CB 0.913 42.998 42.059 0.044 0.000 1.192 7 L HN 0.433 nan 8.230 nan 0.000 0.425 8 I N 6.960 127.592 120.570 0.104 0.000 2.339 8 I HA 0.362 4.530 4.170 -0.002 0.000 0.290 8 I C -0.502 175.696 176.117 0.135 0.000 0.994 8 I CA -0.378 60.982 61.300 0.100 0.000 1.191 8 I CB 1.370 39.426 38.000 0.092 0.000 1.343 8 I HN 0.567 nan 8.210 nan 0.000 0.458 9 L N 4.968 126.246 121.223 0.091 0.000 2.362 9 L HA 0.408 4.747 4.340 -0.002 0.000 0.275 9 L C -0.260 176.665 176.870 0.092 0.000 0.998 9 L CA -0.775 54.117 54.840 0.086 0.000 0.820 9 L CB 2.410 44.467 42.059 -0.003 0.000 1.270 9 L HN 0.470 nan 8.230 nan 0.000 0.415 10 D N 1.328 121.797 120.400 0.114 0.000 2.329 10 D HA 0.315 4.954 4.640 -0.002 0.000 0.246 10 D C 0.659 177.012 176.300 0.087 0.000 1.111 10 D CA -0.043 54.021 54.000 0.108 0.000 0.941 10 D CB 1.266 42.137 40.800 0.118 0.000 1.169 10 D HN 0.358 nan 8.370 nan 0.000 0.441 11 I N 0.044 120.669 120.570 0.091 0.000 2.490 11 I HA 0.010 4.179 4.170 -0.002 0.000 0.234 11 I C 0.343 176.508 176.117 0.079 0.000 1.066 11 I CA 0.118 61.466 61.300 0.080 0.000 1.405 11 I CB -0.140 37.913 38.000 0.090 0.000 1.191 11 I HN 0.315 nan 8.210 nan 0.000 0.433 12 D N 1.936 122.387 120.400 0.086 0.000 2.346 12 D HA 0.198 4.837 4.640 -0.002 0.000 0.260 12 D C 0.857 177.211 176.300 0.091 0.000 1.252 12 D CA 0.970 55.021 54.000 0.086 0.000 0.895 12 D CB 1.036 41.887 40.800 0.084 0.000 1.097 12 D HN 0.629 nan 8.370 nan 0.000 0.489 13 G N 2.430 111.287 108.800 0.095 0.000 2.159 13 G HA2 -0.304 3.654 3.960 -0.002 0.000 0.256 13 G HA3 -0.304 3.654 3.960 -0.002 0.000 0.256 13 G C 0.907 175.868 174.900 0.101 0.000 0.977 13 G CA 0.781 45.942 45.100 0.102 0.000 0.652 13 G HN 0.545 nan 8.290 nan 0.000 0.531 14 T N -0.823 113.784 114.554 0.089 0.000 3.429 14 T HA 0.292 4.641 4.350 -0.002 0.000 0.212 14 T C 1.888 176.604 174.700 0.027 0.000 0.980 14 T CA 0.820 62.972 62.100 0.088 0.000 1.201 14 T CB -0.313 68.626 68.868 0.118 0.000 1.289 14 T HN 0.385 nan 8.240 nan 0.000 0.346 15 L N 0.923 122.152 121.223 0.010 0.000 2.095 15 L HA 0.361 4.700 4.340 -0.002 0.000 0.204 15 L C 0.930 177.784 176.870 -0.027 0.000 1.080 15 L CA 1.515 56.332 54.840 -0.038 0.000 0.759 15 L CB -0.155 41.891 42.059 -0.023 0.000 0.914 15 L HN 0.032 nan 8.230 nan 0.000 0.439 16 R N 0.223 120.740 120.500 0.030 0.000 2.439 16 R HA 0.200 4.539 4.340 -0.002 0.000 0.310 16 R C -1.082 175.288 176.300 0.116 0.000 0.955 16 R CA -0.615 55.525 56.100 0.067 0.000 0.853 16 R CB 0.963 31.306 30.300 0.070 0.000 1.171 16 R HN 0.128 nan 8.270 nan 0.000 0.449 17 D N 2.166 122.687 120.400 0.203 0.000 2.390 17 D HA -0.019 4.619 4.640 -0.002 0.000 0.249 17 D C 0.716 177.108 176.300 0.154 0.000 1.144 17 D CA 0.261 54.411 54.000 0.249 0.000 0.880 17 D CB 1.184 42.271 40.800 0.479 0.000 1.182 17 D HN 0.510 nan 8.370 nan 0.000 0.451 18 E N 1.721 121.976 120.200 0.091 0.000 2.265 18 E HA -0.118 4.231 4.350 -0.002 0.000 0.196 18 E C 1.464 178.039 176.600 -0.043 0.000 0.996 18 E CA 0.587 57.008 56.400 0.034 0.000 0.832 18 E CB 0.331 30.051 29.700 0.034 0.000 0.756 18 E HN 0.365 nan 8.360 nan 0.000 0.491 19 V N -0.618 119.211 119.914 -0.140 0.000 2.581 19 V HA -0.106 4.013 4.120 -0.002 0.000 0.240 19 V C 1.086 176.891 176.094 -0.481 0.000 1.054 19 V CA 1.010 63.059 62.300 -0.418 0.000 1.076 19 V CB -0.166 31.194 31.823 -0.771 0.000 0.748 19 V HN 0.204 nan 8.190 nan 0.000 0.474 20 Y N 1.000 121.316 120.300 0.027 0.000 2.457 20 Y HA 0.566 5.115 4.550 -0.002 0.000 0.263 20 Y C 1.556 177.562 175.900 0.177 0.000 1.164 20 Y CA 0.112 58.191 58.100 -0.035 0.000 1.274 20 Y CB -0.284 37.935 38.460 -0.402 0.000 1.097 20 Y HN 0.325 nan 8.280 nan 0.000 0.523 21 G N 1.252 110.228 108.800 0.294 0.000 2.562 21 G HA2 -0.304 3.654 3.960 -0.002 0.000 0.250 21 G HA3 -0.304 3.654 3.960 -0.002 0.000 0.250 21 G C -0.377 174.718 174.900 0.325 0.000 1.269 21 G CA -0.293 44.965 45.100 0.263 0.000 0.919 21 G HN 0.162 nan 8.290 nan 0.000 0.574 22 I N 3.435 124.118 120.570 0.188 0.000 2.331 22 I HA 0.351 4.519 4.170 -0.002 0.000 0.292 22 I C -1.537 174.553 176.117 -0.045 0.000 0.998 22 I CA -1.840 59.473 61.300 0.021 0.000 1.267 22 I CB 1.743 39.749 38.000 0.009 0.000 1.386 22 I HN 0.360 nan 8.210 nan 0.000 0.476 23 P HA 0.108 nan 4.420 nan 0.000 0.274 23 P C 0.109 177.316 177.300 -0.154 0.000 1.231 23 P CA -0.254 62.586 63.100 -0.433 0.000 0.790 23 P CB 1.095 32.267 31.700 -0.879 0.000 0.951 24 E N 1.063 121.227 120.200 -0.060 0.000 2.160 24 E HA -0.141 4.207 4.350 -0.002 0.000 0.195 24 E C 1.915 178.467 176.600 -0.079 0.000 0.991 24 E CA 1.757 58.126 56.400 -0.053 0.000 0.810 24 E CB -0.697 28.972 29.700 -0.051 0.000 0.742 24 E HN 0.603 nan 8.360 nan 0.000 0.466 25 S N 0.943 116.561 115.700 -0.137 0.000 2.383 25 S HA -0.121 4.347 4.470 -0.002 0.000 0.229 25 S C 2.223 176.808 174.600 -0.024 0.000 1.030 25 S CA 1.265 59.364 58.200 -0.169 0.000 1.002 25 S CB -0.243 62.824 63.200 -0.221 0.000 0.829 25 S HN 0.273 nan 8.310 nan 0.000 0.467 26 A N 2.421 125.201 122.820 -0.067 0.000 1.898 26 A HA 0.010 4.329 4.320 -0.002 0.000 0.216 26 A C 2.259 179.820 177.584 -0.037 0.000 1.181 26 A CA 1.372 53.368 52.037 -0.069 0.000 0.620 26 A CB -0.544 18.372 19.000 -0.139 0.000 0.819 26 A HN 0.594 nan 8.150 nan 0.000 0.442 27 K N -1.229 119.157 120.400 -0.024 0.000 2.063 27 K HA -0.220 4.099 4.320 -0.002 0.000 0.208 27 K C 2.107 178.730 176.600 0.039 0.000 1.048 27 K CA 1.759 58.046 56.287 0.001 0.000 0.928 27 K CB -0.378 32.126 32.500 0.008 0.000 0.713 27 K HN 0.703 nan 8.250 nan 0.000 0.442 28 H N 0.841 119.883 119.070 -0.046 0.000 2.321 28 H HA -0.019 4.536 4.556 -0.002 0.000 0.300 28 H C 1.860 177.211 175.328 0.039 0.000 1.087 28 H CA 1.772 57.805 56.048 -0.025 0.000 1.319 28 H CB -0.186 29.524 29.762 -0.087 0.000 1.379 28 H HN 0.214 nan 8.280 nan 0.000 0.501 29 A N 0.758 123.607 122.820 0.048 0.000 1.883 29 A HA -0.154 4.165 4.320 -0.002 0.000 0.217 29 A C 2.609 180.151 177.584 -0.071 0.000 1.186 29 A CA 1.823 53.874 52.037 0.024 0.000 0.624 29 A CB -0.959 18.085 19.000 0.073 0.000 0.822 29 A HN 0.519 nan 8.150 nan 0.000 0.444 30 I N -0.984 119.547 120.570 -0.065 0.000 2.127 30 I HA -0.309 3.860 4.170 -0.002 0.000 0.241 30 I C 2.823 178.898 176.117 -0.070 0.000 1.075 30 I CA 1.668 62.927 61.300 -0.069 0.000 1.334 30 I CB -0.398 37.565 38.000 -0.061 0.000 1.040 30 I HN 0.305 nan 8.210 nan 0.000 0.405 31 R N 0.133 120.589 120.500 -0.073 0.000 2.096 31 R HA -0.209 4.129 4.340 -0.002 0.000 0.240 31 R C 2.232 178.467 176.300 -0.108 0.000 1.139 31 R CA 1.379 57.433 56.100 -0.077 0.000 0.952 31 R CB -0.479 29.790 30.300 -0.051 0.000 0.854 31 R HN 0.218 nan 8.270 nan 0.000 0.436 32 L N 0.141 121.262 121.223 -0.169 0.000 2.046 32 L HA -0.192 4.147 4.340 -0.002 0.000 0.208 32 L C 2.517 179.337 176.870 -0.084 0.000 1.077 32 L CA 1.436 56.186 54.840 -0.150 0.000 0.747 32 L CB -0.877 41.059 42.059 -0.205 0.000 0.896 32 L HN 0.264 nan 8.230 nan 0.000 0.432 33 C N -0.948 118.310 119.300 -0.069 0.000 2.413 33 C HA -0.217 4.241 4.460 -0.002 0.000 0.276 33 C C 2.837 177.811 174.990 -0.027 0.000 1.236 33 C CA 0.708 59.707 59.018 -0.031 0.000 1.735 33 C CB -0.804 26.921 27.740 -0.025 0.000 2.031 33 C HN 0.575 nan 8.230 nan 0.000 0.474 34 Q N 0.283 120.055 119.800 -0.047 0.000 2.084 34 Q HA -0.204 4.135 4.340 -0.002 0.000 0.202 34 Q C 2.522 178.444 176.000 -0.130 0.000 0.978 34 Q CA 1.857 57.623 55.803 -0.060 0.000 0.844 34 Q CB -0.285 28.420 28.738 -0.055 0.000 0.898 34 Q HN 0.617 nan 8.270 nan 0.000 0.426 35 K N 1.023 121.351 120.400 -0.120 0.000 2.152 35 K HA -0.102 4.216 4.320 -0.002 0.000 0.206 35 K C 0.994 177.490 176.600 -0.172 0.000 1.048 35 K CA 1.307 57.505 56.287 -0.148 0.000 0.933 35 K CB -0.346 32.105 32.500 -0.081 0.000 0.721 35 K HN 0.333 nan 8.250 nan 0.000 0.447 36 N N 0.516 119.176 118.700 -0.066 0.000 2.362 36 N HA 0.091 4.830 4.740 -0.002 0.000 0.211 36 N C -0.693 174.920 175.510 0.172 0.000 1.170 36 N CA 0.499 53.592 53.050 0.071 0.000 0.828 36 N CB -0.335 38.194 38.487 0.070 0.000 1.034 36 N HN 0.567 nan 8.380 nan 0.000 0.475 37 H N -2.640 116.453 119.070 0.037 0.000 2.899 37 H HA -0.178 4.376 4.556 -0.002 0.000 0.282 37 H C -0.111 175.253 175.328 0.060 0.000 1.198 37 H CA 0.566 56.643 56.048 0.049 0.000 1.140 37 H CB -1.974 27.811 29.762 0.039 0.000 1.317 37 H HN 0.318 nan 8.280 nan 0.000 0.375 38 C N 1.705 121.075 119.300 0.116 0.000 2.251 38 C HA 0.587 5.046 4.460 -0.002 0.000 0.323 38 C C 0.765 175.811 174.990 0.093 0.000 1.241 38 C CA -0.271 58.815 59.018 0.113 0.000 1.601 38 C CB -0.332 27.474 27.740 0.109 0.000 2.251 38 C HN 0.540 nan 8.230 nan 0.000 0.488 39 S N 3.816 119.588 115.700 0.120 0.000 2.562 39 S HA 0.355 4.824 4.470 -0.002 0.000 0.281 39 S C -0.179 174.482 174.600 0.102 0.000 1.333 39 S CA -0.368 57.921 58.200 0.147 0.000 1.052 39 S CB 0.906 64.256 63.200 0.251 0.000 0.884 39 S HN 0.699 nan 8.310 nan 0.000 0.506 40 V N 3.969 123.922 119.914 0.065 0.000 2.409 40 V HA 0.461 4.579 4.120 -0.002 0.000 0.291 40 V C -0.417 175.674 176.094 -0.006 0.000 1.020 40 V CA -0.562 61.748 62.300 0.015 0.000 0.848 40 V CB 1.469 33.275 31.823 -0.028 0.000 0.990 40 V HN 0.654 nan 8.190 nan 0.000 0.430 41 V N 5.690 125.610 119.914 0.011 0.000 2.531 41 V HA 0.471 4.589 4.120 -0.002 0.000 0.301 41 V C -0.105 175.982 176.094 -0.011 0.000 1.034 41 V CA -0.660 61.637 62.300 -0.005 0.000 0.865 41 V CB 2.032 33.910 31.823 0.091 0.000 0.995 41 V HN 0.594 nan 8.190 nan 0.000 0.424 42 I N 3.084 123.611 120.570 -0.071 0.000 2.634 42 I HA 0.156 4.324 4.170 -0.002 0.000 0.284 42 I C 0.341 176.524 176.117 0.111 0.000 1.124 42 I CA 0.270 61.586 61.300 0.027 0.000 1.417 42 I CB 0.997 39.035 38.000 0.064 0.000 1.396 42 I HN 0.748 nan 8.210 nan 0.000 0.571 43 C N 5.986 125.359 119.300 0.121 0.000 2.801 43 C HA 0.551 5.010 4.460 -0.002 0.000 0.296 43 C C 0.116 175.188 174.990 0.137 0.000 1.054 43 C CA -0.139 58.960 59.018 0.135 0.000 1.442 43 C CB 0.113 27.923 27.740 0.117 0.000 1.860 43 C HN 0.944 nan 8.230 nan 0.000 0.459 44 T N 1.902 116.547 114.554 0.152 0.000 2.906 44 T HA 0.554 4.902 4.350 -0.002 0.000 0.295 44 T C 1.149 175.936 174.700 0.145 0.000 1.061 44 T CA 0.512 62.696 62.100 0.140 0.000 1.000 44 T CB 1.594 70.544 68.868 0.137 0.000 1.103 44 T HN 0.748 nan 8.240 nan 0.000 0.486 45 G N 2.157 111.042 108.800 0.141 0.000 2.484 45 G HA2 0.035 3.993 3.960 -0.002 0.000 0.218 45 G HA3 0.035 3.993 3.960 -0.002 0.000 0.218 45 G C 0.706 175.704 174.900 0.163 0.000 1.130 45 G CA 0.142 45.338 45.100 0.160 0.000 0.784 45 G HN 0.667 nan 8.290 nan 0.000 0.543 46 R N 0.915 121.491 120.500 0.127 0.000 2.734 46 R HA 0.321 4.659 4.340 -0.002 0.000 0.266 46 R C 0.807 177.152 176.300 0.075 0.000 1.044 46 R CA 0.244 56.401 56.100 0.096 0.000 1.128 46 R CB 0.672 31.011 30.300 0.065 0.000 1.010 46 R HN 0.350 nan 8.270 nan 0.000 0.461 50 T N -0.570 113.935 114.554 -0.081 0.000 3.001 50 T HA 0.439 4.788 4.350 -0.002 0.000 0.251 50 T C 1.079 175.755 174.700 -0.039 0.000 1.040 50 T CA -0.296 61.767 62.100 -0.060 0.000 0.985 50 T CB 0.227 69.070 68.868 -0.042 0.000 1.011 50 T HN 0.168 nan 8.240 nan 0.000 0.509 51 I N 2.964 123.508 120.570 -0.043 0.000 2.752 51 I HA 0.034 4.203 4.170 -0.002 0.000 0.289 51 I C 0.294 176.403 176.117 -0.014 0.000 1.197 51 I CA -0.121 61.171 61.300 -0.013 0.000 1.432 51 I CB 0.487 38.471 38.000 -0.027 0.000 1.359 51 I HN 0.257 nan 8.210 nan 0.000 0.571 52 Q N 4.802 124.611 119.800 0.014 0.000 2.394 52 Q HA 0.033 4.372 4.340 -0.002 0.000 0.248 52 Q C 0.698 176.707 176.000 0.016 0.000 0.992 52 Q CA -0.246 55.563 55.803 0.010 0.000 0.888 52 Q CB 0.606 29.359 28.738 0.025 0.000 1.257 52 Q HN 0.420 nan 8.270 nan 0.000 0.462 53 D N 1.267 121.671 120.400 0.006 0.000 2.123 53 D HA -0.182 4.457 4.640 -0.002 0.000 0.196 53 D C 1.120 177.438 176.300 0.029 0.000 0.992 53 D CA 1.618 55.623 54.000 0.010 0.000 0.833 53 D CB -0.127 40.673 40.800 0.001 0.000 0.954 53 D HN 0.710 nan 8.370 nan 0.000 0.455 54 D N 0.608 121.029 120.400 0.034 0.000 2.144 54 D HA -0.130 4.509 4.640 -0.002 0.000 0.199 54 D C 2.068 178.400 176.300 0.054 0.000 0.984 54 D CA 0.628 54.654 54.000 0.043 0.000 0.834 54 D CB -0.725 40.104 40.800 0.048 0.000 0.955 54 D HN 0.147 nan 8.370 nan 0.000 0.465 55 V N 0.710 120.664 119.914 0.067 0.000 2.358 55 V HA -0.171 3.947 4.120 -0.002 0.000 0.246 55 V C 2.751 178.930 176.094 0.142 0.000 1.047 55 V CA 1.198 63.556 62.300 0.096 0.000 1.035 55 V CB -0.608 31.286 31.823 0.119 0.000 0.658 55 V HN 0.215 nan 8.190 nan 0.000 0.452 56 L N 0.074 121.377 121.223 0.133 0.000 2.191 56 L HA -0.122 4.216 4.340 -0.002 0.000 0.212 56 L C 2.391 179.330 176.870 0.115 0.000 1.103 56 L CA 1.344 56.276 54.840 0.153 0.000 0.769 56 L CB -0.554 41.536 42.059 0.052 0.000 0.908 56 L HN 0.304 nan 8.230 nan 0.000 0.438 57 S N -0.119 115.623 115.700 0.070 0.000 2.522 57 S HA 0.035 4.504 4.470 -0.002 0.000 0.227 57 S C 1.857 176.480 174.600 0.038 0.000 0.986 57 S CA 0.550 58.778 58.200 0.046 0.000 0.929 57 S CB -0.090 63.129 63.200 0.032 0.000 0.769 57 S HN 0.340 nan 8.310 nan 0.000 0.529 58 L N 0.896 122.145 121.223 0.042 0.000 2.275 58 L HA 0.078 4.417 4.340 -0.002 0.000 0.215 58 L C 1.703 178.571 176.870 -0.002 0.000 1.119 58 L CA 0.565 55.414 54.840 0.015 0.000 0.790 58 L CB -0.997 41.064 42.059 0.004 0.000 0.919 58 L HN 0.477 nan 8.230 nan 0.000 0.443 59 G N 1.118 109.923 108.800 0.008 0.000 2.256 59 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.272 59 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.272 59 G C 0.304 175.166 174.900 -0.064 0.000 1.076 59 G CA 0.228 45.317 45.100 -0.019 0.000 0.882 59 G HN 0.274 nan 8.290 nan 0.000 0.497 60 V N -3.112 116.739 119.914 -0.104 0.000 3.237 60 V HA 0.393 4.512 4.120 -0.002 0.000 0.305 60 V C 1.334 177.306 176.094 -0.203 0.000 1.096 60 V CA 0.621 62.814 62.300 -0.177 0.000 1.130 60 V CB 0.950 32.604 31.823 -0.281 0.000 1.048 60 V HN 0.184 nan 8.190 nan 0.000 0.484 61 D N 1.784 122.085 120.400 -0.165 0.000 2.234 61 D HA 0.205 4.844 4.640 -0.002 0.000 0.205 61 D C 0.742 176.823 176.300 -0.365 0.000 0.962 61 D CA 1.788 55.677 54.000 -0.186 0.000 0.855 61 D CB 0.572 41.314 40.800 -0.096 0.000 0.951 61 D HN 0.935 nan 8.370 nan 0.000 0.500 62 G N -0.927 107.711 108.800 -0.270 0.000 2.608 62 G HA2 0.479 4.438 3.960 -0.002 0.000 0.291 62 G HA3 0.479 4.438 3.960 -0.002 0.000 0.291 62 G C -2.096 172.616 174.900 -0.314 0.000 1.425 62 G CA -0.752 44.276 45.100 -0.121 0.000 0.787 62 G HN -0.031 nan 8.290 nan 0.000 0.484 63 Y N -0.529 119.875 120.300 0.173 0.000 2.386 63 Y HA 0.571 5.119 4.550 -0.002 0.000 0.334 63 Y C 0.094 176.126 175.900 0.221 0.000 1.002 63 Y CA -0.719 57.492 58.100 0.185 0.000 1.068 63 Y CB 2.330 40.914 38.460 0.206 0.000 1.203 63 Y HN 0.341 nan 8.280 nan 0.000 0.443 64 I N 3.705 124.465 120.570 0.316 0.000 2.312 64 I HA 0.680 4.849 4.170 -0.002 0.000 0.290 64 I C -0.017 176.268 176.117 0.280 0.000 1.008 64 I CA -0.314 61.146 61.300 0.267 0.000 1.226 64 I CB 0.772 38.878 38.000 0.176 0.000 1.371 64 I HN 0.752 nan 8.210 nan 0.000 0.468 65 A N 4.007 127.014 122.820 0.313 0.000 2.387 65 A HA 0.805 5.124 4.320 -0.002 0.000 0.298 65 A C 0.784 178.436 177.584 0.114 0.000 1.165 65 A CA -0.124 52.023 52.037 0.183 0.000 0.814 65 A CB 1.096 20.126 19.000 0.050 0.000 1.357 65 A HN 0.997 nan 8.150 nan 0.000 0.443 66 G N -1.349 107.484 108.800 0.056 0.000 2.203 66 G HA2 0.173 4.131 3.960 -0.002 0.000 0.263 66 G HA3 0.173 4.131 3.960 -0.002 0.000 0.263 66 G C 1.669 176.714 174.900 0.243 0.000 1.012 66 G CA 1.357 46.519 45.100 0.102 0.000 0.749 66 G HN 2.784 nan 8.290 nan 0.000 0.512 67 G N -1.785 107.135 108.800 0.201 0.000 2.148 67 G HA2 0.285 4.244 3.960 -0.002 0.000 0.254 67 G HA3 0.285 4.244 3.960 -0.002 0.000 0.254 67 G C 1.664 176.683 174.900 0.198 0.000 0.981 67 G CA 0.926 46.146 45.100 0.200 0.000 0.670 67 G HN 2.669 nan 8.290 nan 0.000 0.528 68 G N -0.342 108.568 108.800 0.184 0.000 2.227 68 G HA2 -0.150 3.808 3.960 -0.002 0.000 0.168 68 G HA3 -0.150 3.808 3.960 -0.002 0.000 0.168 68 G C 0.982 176.006 174.900 0.207 0.000 1.006 68 G CA 0.900 46.104 45.100 0.173 0.000 0.684 68 G HN 1.558 nan 8.290 nan 0.000 0.489 69 N N -0.135 118.671 118.700 0.177 0.000 2.354 69 N HA 0.051 4.790 4.740 -0.002 0.000 0.179 69 N C 0.576 176.163 175.510 0.128 0.000 1.021 69 N CA 0.766 53.879 53.050 0.105 0.000 0.887 69 N CB 0.135 38.607 38.487 -0.025 0.000 0.974 69 N HN 0.562 nan 8.380 nan 0.000 0.437 70 Y N 0.621 120.923 120.300 0.003 0.000 2.376 70 Y HA 0.598 5.147 4.550 -0.002 0.000 0.340 70 Y C -1.044 174.925 175.900 0.116 0.000 0.965 70 Y CA -1.138 56.982 58.100 0.034 0.000 1.078 70 Y CB 1.140 39.568 38.460 -0.054 0.000 1.193 70 Y HN -0.113 nan 8.280 nan 0.000 0.452 71 I N 6.628 127.114 120.570 -0.140 0.000 2.468 71 I HA 0.322 4.491 4.170 -0.002 0.000 0.285 71 I C -1.062 174.970 176.117 -0.141 0.000 1.039 71 I CA -0.672 60.638 61.300 0.017 0.000 1.074 71 I CB 1.952 40.062 38.000 0.183 0.000 1.228 71 I HN 0.556 nan 8.210 nan 0.000 0.436 72 Q N 5.769 125.584 119.800 0.025 0.000 2.353 72 Q HA 0.482 4.820 4.340 -0.002 0.000 0.268 72 Q C -2.116 174.044 176.000 0.267 0.000 1.045 72 Q CA -0.753 55.110 55.803 0.100 0.000 0.811 72 Q CB 2.952 31.823 28.738 0.222 0.000 1.305 72 Q HN 0.622 nan 8.270 nan 0.000 0.447 73 Y N 2.644 122.995 120.300 0.086 0.000 2.361 73 Y HA 0.213 4.762 4.550 -0.001 0.000 0.328 73 Y C -0.817 175.169 175.900 0.144 0.000 1.044 73 Y CA -0.272 57.870 58.100 0.071 0.000 1.085 73 Y CB 1.030 39.475 38.460 -0.025 0.000 1.194 73 Y HN 0.987 nan 8.280 nan 0.000 0.438 74 H N 4.104 122.899 119.070 -0.458 0.000 2.713 74 H HA -0.241 4.314 4.556 -0.002 0.000 0.311 74 H C 1.335 176.629 175.328 -0.057 0.000 1.175 74 H CA 0.831 56.718 56.048 -0.269 0.000 1.143 74 H CB -0.882 28.747 29.762 -0.221 0.000 1.434 74 H HN 1.211 nan 8.280 nan 0.000 0.418 75 G N 0.119 108.981 108.800 0.103 0.000 2.245 75 G HA2 -0.367 3.591 3.960 -0.002 0.000 0.264 75 G HA3 -0.367 3.591 3.960 -0.002 0.000 0.264 75 G C 0.101 175.058 174.900 0.094 0.000 0.985 75 G CA 0.719 45.879 45.100 0.101 0.000 0.625 75 G HN 0.519 nan 8.290 nan 0.000 0.536 76 E N 0.366 120.627 120.200 0.102 0.000 2.194 76 E HA 0.573 4.922 4.350 -0.002 0.000 0.284 76 E C 0.171 176.788 176.600 0.028 0.000 1.035 76 E CA -0.834 55.605 56.400 0.065 0.000 0.836 76 E CB 0.698 30.446 29.700 0.080 0.000 1.070 76 E HN 0.340 nan 8.360 nan 0.000 0.401 77 L N 6.119 127.325 121.223 -0.030 0.000 2.369 77 L HA 0.168 4.506 4.340 -0.002 0.000 0.279 77 L C -0.104 176.670 176.870 -0.160 0.000 1.108 77 L CA 0.647 55.404 54.840 -0.138 0.000 0.852 77 L CB 0.252 42.232 42.059 -0.133 0.000 1.169 77 L HN 0.849 nan 8.230 nan 0.000 0.452 78 L N 5.190 126.301 121.223 -0.186 0.000 2.286 78 L HA 0.210 4.549 4.340 -0.002 0.000 0.203 78 L C -0.422 176.085 176.870 -0.606 0.000 1.068 78 L CA 0.132 54.790 54.840 -0.302 0.000 0.811 78 L CB -0.054 41.937 42.059 -0.113 0.000 0.989 78 L HN 0.452 nan 8.230 nan 0.000 0.467 79 Y N -0.688 119.530 120.300 -0.136 0.000 2.492 79 Y HA 0.466 5.015 4.550 -0.002 0.000 0.346 79 Y C -0.541 175.256 175.900 -0.171 0.000 0.997 79 Y CA -1.147 56.896 58.100 -0.095 0.000 1.025 79 Y CB 1.628 40.080 38.460 -0.013 0.000 1.263 79 Y HN -0.162 nan 8.280 nan 0.000 0.454 80 N N 2.622 121.346 118.700 0.040 0.000 2.827 80 N HA 0.107 4.846 4.740 -0.002 0.000 0.240 80 N C -1.860 173.642 175.510 -0.012 0.000 1.352 80 N CA -0.402 52.666 53.050 0.029 0.000 0.760 80 N CB 0.859 39.367 38.487 0.035 0.000 1.426 80 N HN 0.702 nan 8.380 nan 0.000 0.561 81 Q N 0.832 120.564 119.800 -0.113 0.000 2.271 81 Q HA 0.708 5.047 4.340 -0.002 0.000 0.258 81 Q C -1.048 174.804 176.000 -0.247 0.000 0.936 81 Q CA -0.144 55.472 55.803 -0.312 0.000 0.909 81 Q CB 1.123 29.327 28.738 -0.890 0.000 1.253 81 Q HN 0.408 nan 8.270 nan 0.000 0.440 82 S N 2.437 118.034 115.700 -0.171 0.000 2.570 82 S HA 0.552 5.020 4.470 -0.002 0.000 0.286 82 S C -1.027 173.540 174.600 -0.055 0.000 1.099 82 S CA -0.629 57.541 58.200 -0.049 0.000 0.913 82 S CB 0.538 63.791 63.200 0.089 0.000 1.085 82 S HN 0.544 nan 8.310 nan 0.000 0.480 83 F N 2.878 122.835 119.950 0.011 0.000 2.545 83 F HA 0.093 4.619 4.527 -0.002 0.000 0.348 83 F C 1.504 177.314 175.800 0.017 0.000 1.163 83 F CA 0.080 58.084 58.000 0.006 0.000 1.331 83 F CB 0.417 39.423 39.000 0.009 0.000 1.138 83 F HN 0.501 nan 8.300 nan 0.000 0.602 84 N N 3.162 122.025 118.700 0.271 0.000 2.411 84 N HA -0.124 4.615 4.740 -0.002 0.000 0.265 84 N C 1.064 176.661 175.510 0.144 0.000 1.266 84 N CA 0.120 53.264 53.050 0.156 0.000 0.889 84 N CB 0.751 39.309 38.487 0.119 0.000 1.069 84 N HN 0.715 nan 8.380 nan 0.000 0.476 85 Q N 5.020 124.893 119.800 0.121 0.000 2.135 85 Q HA -0.181 4.158 4.340 -0.002 0.000 0.204 85 Q C 1.044 177.102 176.000 0.098 0.000 0.981 85 Q CA 1.515 57.394 55.803 0.128 0.000 0.856 85 Q CB 0.071 28.873 28.738 0.106 0.000 0.902 85 Q HN 0.647 nan 8.270 nan 0.000 0.425 86 R N -0.151 120.386 120.500 0.062 0.000 2.092 86 R HA -0.030 4.309 4.340 -0.002 0.000 0.231 86 R C 2.598 178.907 176.300 0.014 0.000 1.119 86 R CA 1.266 57.388 56.100 0.036 0.000 0.970 86 R CB -0.265 30.050 30.300 0.025 0.000 0.864 86 R HN 0.282 nan 8.270 nan 0.000 0.440 87 L N 0.403 121.630 121.223 0.007 0.000 2.093 87 L HA -0.157 4.182 4.340 -0.002 0.000 0.208 87 L C 2.227 179.031 176.870 -0.111 0.000 1.085 87 L CA 0.739 55.551 54.840 -0.047 0.000 0.755 87 L CB -0.412 41.627 42.059 -0.033 0.000 0.904 87 L HN 0.164 nan 8.230 nan 0.000 0.435 88 I N 0.311 120.827 120.570 -0.089 0.000 2.252 88 I HA -0.228 3.941 4.170 -0.002 0.000 0.245 88 I C 2.463 178.530 176.117 -0.084 0.000 1.102 88 I CA 1.469 62.675 61.300 -0.156 0.000 1.385 88 I CB -0.884 37.040 38.000 -0.127 0.000 1.064 88 I HN 0.283 nan 8.210 nan 0.000 0.414 89 K N 0.704 121.132 120.400 0.047 0.000 2.063 89 K HA -0.192 4.127 4.320 -0.002 0.000 0.208 89 K C 1.982 178.582 176.600 -0.000 0.000 1.048 89 K CA 1.364 57.705 56.287 0.090 0.000 0.928 89 K CB -0.126 32.434 32.500 0.100 0.000 0.713 89 K HN 0.394 nan 8.250 nan 0.000 0.442 90 E N 0.449 120.626 120.200 -0.039 0.000 2.058 90 E HA -0.182 4.167 4.350 -0.002 0.000 0.194 90 E C 2.113 178.642 176.600 -0.119 0.000 0.997 90 E CA 1.359 57.718 56.400 -0.069 0.000 0.801 90 E CB -0.071 29.584 29.700 -0.075 0.000 0.746 90 E HN 0.049 nan 8.360 nan 0.000 0.450 91 V N 0.982 120.795 119.914 -0.167 0.000 2.261 91 V HA -0.243 3.876 4.120 -0.002 0.000 0.246 91 V C 2.410 178.331 176.094 -0.289 0.000 1.047 91 V CA 1.438 63.592 62.300 -0.245 0.000 1.015 91 V CB -0.447 31.195 31.823 -0.301 0.000 0.642 91 V HN 0.129 nan 8.190 nan 0.000 0.446 92 V N -0.792 118.986 119.914 -0.227 0.000 2.332 92 V HA -0.340 3.779 4.120 -0.002 0.000 0.248 92 V C 2.582 178.611 176.094 -0.108 0.000 1.055 92 V CA 2.304 64.500 62.300 -0.174 0.000 1.038 92 V CB -0.752 31.077 31.823 0.010 0.000 0.651 92 V HN 0.802 nan 8.190 nan 0.000 0.450 93 C N -0.315 118.948 119.300 -0.061 0.000 2.432 93 C HA -0.153 4.305 4.460 -0.002 0.000 0.277 93 C C 2.657 177.603 174.990 -0.073 0.000 1.249 93 C CA 1.432 60.430 59.018 -0.033 0.000 1.725 93 C CB -0.995 26.732 27.740 -0.021 0.000 2.028 93 C HN 0.604 nan 8.230 nan 0.000 0.477 94 L N 0.951 122.099 121.223 -0.124 0.000 1.989 94 L HA -0.084 4.255 4.340 -0.002 0.000 0.211 94 L C 2.377 179.147 176.870 -0.167 0.000 1.071 94 L CA 2.138 56.898 54.840 -0.134 0.000 0.749 94 L CB -0.723 41.240 42.059 -0.159 0.000 0.890 94 L HN 0.411 nan 8.230 nan 0.000 0.431 95 L N -0.830 120.200 121.223 -0.321 0.000 2.131 95 L HA -0.204 4.135 4.340 -0.002 0.000 0.210 95 L C 2.587 179.356 176.870 -0.168 0.000 1.092 95 L CA 1.311 55.883 54.840 -0.446 0.000 0.759 95 L CB -0.615 40.746 42.059 -1.162 0.000 0.903 95 L HN 0.281 nan 8.230 nan 0.000 0.435 96 K N 0.590 120.965 120.400 -0.041 0.000 2.057 96 K HA -0.176 4.143 4.320 -0.002 0.000 0.206 96 K C 2.617 179.268 176.600 0.084 0.000 1.050 96 K CA 1.779 58.162 56.287 0.159 0.000 0.935 96 K CB -0.234 32.364 32.500 0.163 0.000 0.715 96 K HN 0.268 nan 8.250 nan 0.000 0.439 97 K N 1.477 121.892 120.400 0.025 0.000 2.097 97 K HA -0.090 4.229 4.320 -0.002 0.000 0.206 97 K C 1.935 178.547 176.600 0.020 0.000 1.049 97 K CA 1.265 57.563 56.287 0.017 0.000 0.933 97 K CB -0.470 32.028 32.500 -0.005 0.000 0.717 97 K HN 0.030 nan 8.250 nan 0.000 0.442 98 R N 0.098 120.603 120.500 0.009 0.000 2.276 98 R HA 0.004 4.343 4.340 -0.002 0.000 0.203 98 R C -0.102 176.233 176.300 0.058 0.000 1.017 98 R CA 0.661 56.774 56.100 0.021 0.000 1.010 98 R CB -0.162 30.136 30.300 -0.003 0.000 0.900 98 R HN 0.767 nan 8.270 nan 0.000 0.469 99 E N 0.200 120.453 120.200 0.088 0.000 2.389 99 E HA -0.152 4.196 4.350 -0.002 0.000 0.243 99 E C -0.179 176.502 176.600 0.134 0.000 1.154 99 E CA 0.623 57.091 56.400 0.113 0.000 0.723 99 E CB -1.865 27.880 29.700 0.075 0.000 1.261 99 E HN 0.222 nan 8.360 nan 0.000 0.390 100 V N -3.071 116.956 119.914 0.188 0.000 2.834 100 V HA 0.815 4.934 4.120 -0.002 0.000 0.313 100 V C 0.590 176.891 176.094 0.344 0.000 1.060 100 V CA -0.475 61.962 62.300 0.228 0.000 0.989 100 V CB 1.964 33.916 31.823 0.214 0.000 1.041 100 V HN 0.246 nan 8.190 nan 0.000 0.459 101 A N 3.893 126.898 122.820 0.308 0.000 2.450 101 A HA 0.744 5.063 4.320 -0.002 0.000 0.255 101 A C -0.455 177.512 177.584 0.639 0.000 1.096 101 A CA 0.009 52.216 52.037 0.283 0.000 0.778 101 A CB -0.561 18.435 19.000 -0.006 0.000 1.031 101 A HN 1.818 nan 8.150 nan 0.000 0.494 102 F N 0.259 120.416 119.950 0.345 0.000 2.713 102 F HA 0.779 5.305 4.527 -0.002 0.000 0.311 102 F C -0.411 175.619 175.800 0.383 0.000 1.141 102 F CA -0.480 57.769 58.000 0.415 0.000 0.939 102 F CB 1.050 40.184 39.000 0.224 0.000 1.325 102 F HN 0.753 nan 8.300 nan 0.000 0.453 103 S N 1.717 117.692 115.700 0.458 0.000 2.564 103 S HA 0.890 5.359 4.470 -0.002 0.000 0.274 103 S C -1.115 173.678 174.600 0.321 0.000 1.124 103 S CA -0.639 57.737 58.200 0.294 0.000 0.869 103 S CB 1.832 65.271 63.200 0.399 0.000 1.105 103 S HN 1.351 nan 8.310 nan 0.000 0.472 104 I N -1.440 119.279 120.570 0.248 0.000 2.785 104 I HA 0.782 4.951 4.170 -0.002 0.000 0.302 104 I C -1.040 175.197 176.117 0.200 0.000 1.069 104 I CA -0.869 60.530 61.300 0.165 0.000 1.045 104 I CB 2.221 40.238 38.000 0.029 0.000 1.236 104 I HN 0.697 nan 8.210 nan 0.000 0.429 105 E N 3.332 123.576 120.200 0.074 0.000 2.272 105 E HA 0.437 4.786 4.350 -0.002 0.000 0.269 105 E C -1.026 175.616 176.600 0.071 0.000 0.877 105 E CA -0.801 55.628 56.400 0.048 0.000 0.755 105 E CB 2.476 32.119 29.700 -0.094 0.000 1.192 105 E HN 0.836 nan 8.360 nan 0.000 0.422 106 S N 1.393 117.264 115.700 0.285 0.000 2.758 106 S HA 0.140 4.608 4.470 -0.002 0.000 0.292 106 S C 0.860 175.666 174.600 0.344 0.000 1.131 106 S CA -0.532 57.890 58.200 0.369 0.000 0.997 106 S CB 1.696 65.134 63.200 0.397 0.000 1.111 106 S HN 0.453 nan 8.310 nan 0.000 0.552 107 Q N 0.090 120.023 119.800 0.221 0.000 2.369 107 Q HA 0.045 4.384 4.340 -0.002 0.000 0.206 107 Q C 1.542 177.522 176.000 -0.034 0.000 0.963 107 Q CA 1.594 57.402 55.803 0.008 0.000 0.894 107 Q CB -0.165 28.482 28.738 -0.152 0.000 0.965 107 Q HN 0.836 nan 8.270 nan 0.000 0.475 108 E N -0.979 119.232 120.200 0.019 0.000 2.162 108 E HA 0.115 4.463 4.350 -0.002 0.000 0.193 108 E C -0.079 176.474 176.600 -0.079 0.000 0.953 108 E CA 0.477 56.861 56.400 -0.028 0.000 0.849 108 E CB 0.561 30.264 29.700 0.005 0.000 0.810 108 E HN 0.045 nan 8.360 nan 0.000 0.470 109 K N 0.566 120.899 120.400 -0.112 0.000 2.482 109 K HA 0.485 4.804 4.320 -0.002 0.000 0.257 109 K C -1.205 175.154 176.600 -0.403 0.000 0.969 109 K CA -0.687 55.392 56.287 -0.346 0.000 0.842 109 K CB 3.126 35.200 32.500 -0.710 0.000 1.359 109 K HN -0.207 nan 8.250 nan 0.000 0.441 110 V N 2.688 122.337 119.914 -0.441 0.000 2.435 110 V HA 0.463 4.581 4.120 -0.002 0.000 0.290 110 V C -0.791 175.042 176.094 -0.435 0.000 1.030 110 V CA -0.542 61.594 62.300 -0.274 0.000 0.881 110 V CB 0.421 32.159 31.823 -0.142 0.000 0.983 110 V HN 0.535 nan 8.190 nan 0.000 0.445 114 Q N 0.536 120.310 119.800 -0.045 0.000 2.050 114 Q HA 0.114 4.452 4.340 -0.002 0.000 0.202 114 Q C 1.198 177.158 176.000 -0.066 0.000 0.980 114 Q CA 2.196 57.981 55.803 -0.030 0.000 0.840 114 Q CB -0.174 28.557 28.738 -0.011 0.000 0.898 114 Q HN 0.627 nan 8.270 nan 0.000 0.424 115 K N -0.348 120.010 120.400 -0.069 0.000 2.074 115 K HA -0.160 4.158 4.320 -0.002 0.000 0.209 115 K C 2.018 178.467 176.600 -0.252 0.000 1.048 115 K CA 1.262 57.477 56.287 -0.119 0.000 0.926 115 K CB -0.317 32.150 32.500 -0.056 0.000 0.713 115 K HN 0.310 nan 8.250 nan 0.000 0.444 116 A N 1.889 124.570 122.820 -0.232 0.000 1.898 116 A HA -0.210 4.108 4.320 -0.002 0.000 0.216 116 A C 2.071 179.451 177.584 -0.340 0.000 1.181 116 A CA 1.675 53.480 52.037 -0.387 0.000 0.620 116 A CB -0.402 18.562 19.000 -0.059 0.000 0.819 116 A HN 0.265 nan 8.150 nan 0.000 0.442 117 K N 0.040 120.394 120.400 -0.075 0.000 2.032 117 K HA -0.227 4.092 4.320 -0.002 0.000 0.209 117 K C 1.810 178.336 176.600 -0.124 0.000 1.048 117 K CA 1.874 58.173 56.287 0.019 0.000 0.927 117 K CB -0.248 32.289 32.500 0.061 0.000 0.712 117 K HN 0.615 nan 8.250 nan 0.000 0.441 118 E N 0.421 120.516 120.200 -0.176 0.000 2.153 118 E HA -0.175 4.174 4.350 -0.002 0.000 0.194 118 E C 2.055 178.468 176.600 -0.312 0.000 0.988 118 E CA 1.310 57.593 56.400 -0.194 0.000 0.811 118 E CB -0.089 29.512 29.700 -0.164 0.000 0.746 118 E HN 0.408 nan 8.360 nan 0.000 0.466 119 I N 0.118 120.369 120.570 -0.532 0.000 2.252 119 I HA -0.233 3.936 4.170 -0.002 0.000 0.245 119 I C 1.790 177.506 176.117 -0.668 0.000 1.102 119 I CA 0.988 61.844 61.300 -0.740 0.000 1.385 119 I CB -0.155 37.048 38.000 -1.328 0.000 1.064 119 I HN 0.049 nan 8.210 nan 0.000 0.414 120 F N 1.108 120.758 119.950 -0.501 0.000 2.206 120 F HA -0.114 4.411 4.527 -0.003 0.000 0.298 120 F C 2.476 177.971 175.800 -0.507 0.000 1.090 120 F CA 0.972 58.593 58.000 -0.632 0.000 1.323 120 F CB -0.772 37.517 39.000 -1.186 0.000 1.028 120 F HN 0.045 nan 8.300 nan 0.000 0.492 121 E N -0.171 119.905 120.200 -0.206 0.000 2.038 121 E HA -0.125 4.224 4.350 -0.002 0.000 0.195 121 E C 1.020 177.575 176.600 -0.075 0.000 1.000 121 E CA 1.442 57.798 56.400 -0.072 0.000 0.803 121 E CB -0.419 29.259 29.700 -0.037 0.000 0.750 121 E HN 0.260 nan 8.360 nan 0.000 0.448 125 Q N 0.511 120.308 119.800 -0.004 0.000 2.181 125 Q HA 0.073 4.412 4.340 -0.002 0.000 0.205 125 Q C 0.147 176.139 176.000 -0.014 0.000 0.980 125 Q CA 0.936 56.732 55.803 -0.010 0.000 0.862 125 Q CB -0.013 28.714 28.738 -0.019 0.000 0.905 125 Q HN 0.350 nan 8.270 nan 0.000 0.429 126 L N 1.316 122.528 121.223 -0.018 0.000 2.865 126 L HA 0.206 4.545 4.340 -0.002 0.000 0.233 126 L C 0.554 177.418 176.870 -0.010 0.000 1.320 126 L CA -0.614 54.217 54.840 -0.016 0.000 1.225 126 L CB -0.534 41.512 42.059 -0.022 0.000 1.542 126 L HN 0.012 nan 8.230 nan 0.000 0.432 144 Y N 0.445 120.727 120.300 -0.031 0.000 2.301 144 Y HA 0.665 5.213 4.550 -0.002 0.000 0.325 144 Y C 1.069 176.961 175.900 -0.013 0.000 1.203 144 Y CA 0.506 58.589 58.100 -0.029 0.000 1.255 144 Y CB 0.882 39.351 38.460 0.015 0.000 1.232 144 Y HN 1.170 nan 8.280 nan 0.000 0.501 145 E N 0.943 121.223 120.200 0.133 0.000 2.356 145 E HA 0.336 4.685 4.350 -0.002 0.000 0.275 145 E C -1.441 175.206 176.600 0.078 0.000 0.904 145 E CA -1.236 55.210 56.400 0.077 0.000 0.757 145 E CB 1.365 31.083 29.700 0.030 0.000 1.232 145 E HN 0.575 nan 8.360 nan 0.000 0.442 146 N N 1.994 120.728 118.700 0.058 0.000 2.434 146 N HA 0.004 4.743 4.740 -0.002 0.000 0.273 146 N C -0.240 175.306 175.510 0.060 0.000 1.210 146 N CA 0.168 53.245 53.050 0.045 0.000 0.992 146 N CB 0.133 38.638 38.487 0.028 0.000 1.355 146 N HN 0.587 nan 8.380 nan 0.000 0.495 147 N N 3.293 122.044 118.700 0.086 0.000 2.238 147 N HA -0.008 4.730 4.740 -0.002 0.000 0.235 147 N C 0.945 176.588 175.510 0.221 0.000 1.209 147 N CA -0.363 52.769 53.050 0.137 0.000 0.879 147 N CB -0.298 38.266 38.487 0.128 0.000 1.136 147 N HN 0.363 nan 8.380 nan 0.000 0.517 148 I N 1.404 122.064 120.570 0.150 0.000 2.361 148 I HA -0.139 4.030 4.170 -0.002 0.000 0.251 148 I C 1.530 177.750 176.117 0.172 0.000 1.133 148 I CA 1.466 62.863 61.300 0.160 0.000 1.413 148 I CB -0.071 37.934 38.000 0.009 0.000 1.073 148 I HN 0.042 nan 8.210 nan 0.000 0.424 149 E N 0.542 120.821 120.200 0.131 0.000 2.409 149 E HA -0.191 4.158 4.350 -0.002 0.000 0.198 149 E C 1.833 178.481 176.600 0.080 0.000 1.024 149 E CA 0.698 57.158 56.400 0.099 0.000 0.861 149 E CB -0.248 29.496 29.700 0.073 0.000 0.788 149 E HN 0.667 nan 8.360 nan 0.000 0.521 150 E N -0.145 120.136 120.200 0.135 0.000 2.427 150 E HA -0.100 4.249 4.350 -0.002 0.000 0.196 150 E C 0.236 176.814 176.600 -0.037 0.000 1.028 150 E CA -0.109 56.371 56.400 0.133 0.000 0.864 150 E CB -0.073 29.803 29.700 0.294 0.000 0.813 150 E HN 0.175 nan 8.360 nan 0.000 0.514 151 Y N 1.626 121.743 120.300 -0.304 0.000 2.425 151 Y HA 0.048 4.597 4.550 -0.002 0.000 0.331 151 Y C 0.846 176.586 175.900 -0.266 0.000 1.157 151 Y CA 0.313 58.048 58.100 -0.608 0.000 1.372 151 Y CB 0.638 38.751 38.460 -0.580 0.000 1.253 151 Y HN -0.237 nan 8.280 nan 0.000 0.536 152 K N 1.090 120.746 120.400 -1.240 0.000 3.157 152 K HA 0.160 4.478 4.320 -0.002 0.000 0.227 152 K C 0.382 176.423 176.600 -0.932 0.000 2.067 152 K CA 0.626 56.323 56.287 -0.983 0.000 1.439 152 K CB 0.107 32.358 32.500 -0.414 0.000 2.372 152 K HN 0.503 nan 8.250 nan 0.000 0.557 153 S N 0.939 116.324 115.700 -0.525 0.000 2.701 153 S HA 0.228 4.697 4.470 -0.002 0.000 0.242 153 S C -0.589 173.970 174.600 -0.068 0.000 1.025 153 S CA -0.412 57.647 58.200 -0.234 0.000 1.016 153 S CB 0.956 64.079 63.200 -0.128 0.000 0.977 153 S HN 0.228 nan 8.310 nan 0.000 0.546 154 Q N 2.240 122.021 119.800 -0.032 0.000 2.421 154 Q HA 0.216 4.555 4.340 -0.002 0.000 0.255 154 Q C -0.488 175.653 176.000 0.235 0.000 1.013 154 Q CA 0.374 56.267 55.803 0.150 0.000 0.895 154 Q CB 0.309 29.195 28.738 0.247 0.000 1.271 154 Q HN 0.158 nan 8.270 nan 0.000 0.460 155 D N 1.622 122.151 120.400 0.215 0.000 2.317 155 D HA 0.183 4.822 4.640 -0.002 0.000 0.252 155 D C -0.304 176.157 176.300 0.269 0.000 1.174 155 D CA -0.019 54.109 54.000 0.212 0.000 0.866 155 D CB 0.792 41.689 40.800 0.162 0.000 1.127 155 D HN 0.256 nan 8.370 nan 0.000 0.467 156 I N 3.240 123.968 120.570 0.263 0.000 2.404 156 I HA 0.074 4.243 4.170 -0.002 0.000 0.293 156 I C 1.218 177.540 176.117 0.342 0.000 0.992 156 I CA -0.497 60.951 61.300 0.247 0.000 1.149 156 I CB 1.427 39.492 38.000 0.109 0.000 1.315 156 I HN 0.520 nan 8.210 nan 0.000 0.446 157 H N 3.992 123.213 119.070 0.252 0.000 2.986 157 H HA 0.380 4.934 4.556 -0.002 0.000 0.267 157 H C -0.177 175.329 175.328 0.297 0.000 1.072 157 H CA -0.317 55.846 56.048 0.191 0.000 1.202 157 H CB 1.538 31.342 29.762 0.069 0.000 1.535 157 H HN 0.499 nan 8.280 nan 0.000 0.522 158 K N 1.294 121.621 120.400 -0.120 0.000 2.523 158 K HA 0.503 4.822 4.320 -0.002 0.000 0.257 158 K C -1.748 174.877 176.600 0.042 0.000 0.932 158 K CA -0.714 55.584 56.287 0.018 0.000 0.812 158 K CB 2.675 35.106 32.500 -0.115 0.000 1.326 158 K HN 0.082 nan 8.250 nan 0.000 0.433 159 I N 3.008 123.624 120.570 0.076 0.000 2.436 159 I HA 0.341 4.510 4.170 -0.002 0.000 0.289 159 I C -0.768 175.382 176.117 0.054 0.000 1.010 159 I CA -0.914 60.415 61.300 0.049 0.000 1.098 159 I CB 1.856 39.824 38.000 -0.052 0.000 1.266 159 I HN 0.498 nan 8.210 nan 0.000 0.434 160 C N 6.628 125.999 119.300 0.119 0.000 2.281 160 C HA 0.683 5.142 4.460 -0.002 0.000 0.325 160 C C -0.254 174.729 174.990 -0.011 0.000 1.282 160 C CA -0.503 58.523 59.018 0.014 0.000 1.640 160 C CB 0.651 28.533 27.740 0.236 0.000 2.288 160 C HN 0.536 nan 8.230 nan 0.000 0.507 161 L N 4.293 125.364 121.223 -0.254 0.000 2.381 161 L HA 0.637 4.976 4.340 -0.002 0.000 0.274 161 L C -1.348 175.455 176.870 -0.112 0.000 0.988 161 L CA -0.430 54.409 54.840 -0.002 0.000 0.824 161 L CB 0.792 42.878 42.059 0.044 0.000 1.263 161 L HN 0.732 nan 8.230 nan 0.000 0.410 162 W N 5.866 127.328 121.300 0.269 0.000 2.299 162 W HA 0.618 5.277 4.660 -0.001 0.000 0.319 162 W C -0.147 176.483 176.519 0.185 0.000 1.008 162 W CA -0.465 57.008 57.345 0.214 0.000 1.384 162 W CB 1.668 31.203 29.460 0.126 0.000 1.220 162 W HN 0.752 nan 8.180 nan 0.000 0.402 163 S N 1.454 117.373 115.700 0.365 0.000 2.643 163 S HA 0.389 4.857 4.470 -0.002 0.000 0.270 163 S C -0.511 174.255 174.600 0.276 0.000 1.166 163 S CA -0.990 57.378 58.200 0.278 0.000 0.815 163 S CB 1.469 64.800 63.200 0.218 0.000 1.139 163 S HN 0.386 nan 8.310 nan 0.000 0.472 164 N N 0.564 119.381 118.700 0.196 0.000 2.317 164 N HA 0.236 4.975 4.740 -0.002 0.000 0.245 164 N C 0.889 176.530 175.510 0.219 0.000 1.294 164 N CA 0.085 53.240 53.050 0.175 0.000 0.924 164 N CB -0.313 38.241 38.487 0.112 0.000 1.186 164 N HN 0.593 nan 8.380 nan 0.000 0.495 165 E N -1.725 118.593 120.200 0.197 0.000 2.153 165 E HA -0.183 4.165 4.350 -0.002 0.000 0.194 165 E C 1.717 178.411 176.600 0.156 0.000 0.988 165 E CA 1.450 57.983 56.400 0.221 0.000 0.811 165 E CB -0.457 29.344 29.700 0.170 0.000 0.746 165 E HN 0.581 nan 8.360 nan 0.000 0.466 166 K N 0.144 120.601 120.400 0.096 0.000 2.025 166 K HA -0.084 4.235 4.320 -0.002 0.000 0.207 166 K C 2.300 178.906 176.600 0.011 0.000 1.049 166 K CA 1.204 57.517 56.287 0.043 0.000 0.933 166 K CB -0.830 31.689 32.500 0.032 0.000 0.714 166 K HN 0.316 nan 8.250 nan 0.000 0.438 167 V N 0.483 120.414 119.914 0.029 0.000 2.343 167 V HA -0.097 4.022 4.120 -0.002 0.000 0.247 167 V C 2.148 178.206 176.094 -0.060 0.000 1.051 167 V CA 2.229 64.523 62.300 -0.010 0.000 1.036 167 V CB -0.774 31.064 31.823 0.025 0.000 0.654 167 V HN 0.560 nan 8.190 nan 0.000 0.451 168 F N 1.783 121.598 119.950 -0.226 0.000 2.134 168 F HA -0.185 4.340 4.527 -0.003 0.000 0.299 168 F C 2.112 177.739 175.800 -0.288 0.000 1.097 168 F CA 1.954 59.697 58.000 -0.429 0.000 1.264 168 F CB -0.452 38.046 39.000 -0.837 0.000 1.001 168 F HN 0.221 nan 8.300 nan 0.000 0.479 169 D N 0.381 120.614 120.400 -0.279 0.000 2.144 169 D HA -0.172 4.467 4.640 -0.002 0.000 0.199 169 D C 2.153 178.281 176.300 -0.288 0.000 0.984 169 D CA 1.492 55.310 54.000 -0.302 0.000 0.834 169 D CB -0.373 40.362 40.800 -0.108 0.000 0.955 169 D HN 0.509 nan 8.370 nan 0.000 0.465 170 E N 0.084 120.153 120.200 -0.219 0.000 2.077 170 E HA -0.102 4.246 4.350 -0.002 0.000 0.193 170 E C 2.251 178.706 176.600 -0.243 0.000 0.989 170 E CA 0.574 56.861 56.400 -0.187 0.000 0.800 170 E CB 0.155 29.775 29.700 -0.134 0.000 0.746 170 E HN 0.101 nan 8.360 nan 0.000 0.452 171 V N 1.421 121.143 119.914 -0.319 0.000 2.407 171 V HA -0.236 3.882 4.120 -0.002 0.000 0.248 171 V C 2.255 178.115 176.094 -0.390 0.000 1.055 171 V CA 1.673 63.765 62.300 -0.347 0.000 1.049 171 V CB -0.359 31.250 31.823 -0.356 0.000 0.662 171 V HN 0.102 nan 8.190 nan 0.000 0.455 172 K N 0.747 120.821 120.400 -0.545 0.000 2.147 172 K HA -0.197 4.122 4.320 -0.002 0.000 0.205 172 K C 1.744 178.190 176.600 -0.257 0.000 1.049 172 K CA 1.667 57.682 56.287 -0.454 0.000 0.936 172 K CB -0.574 31.580 32.500 -0.576 0.000 0.722 172 K HN 0.469 nan 8.250 nan 0.000 0.446 173 D N -0.465 119.800 120.400 -0.224 0.000 2.219 173 D HA -0.054 4.585 4.640 -0.002 0.000 0.205 173 D C 1.588 177.814 176.300 -0.123 0.000 0.970 173 D CA 0.978 54.890 54.000 -0.145 0.000 0.851 173 D CB 0.134 40.861 40.800 -0.123 0.000 0.943 173 D HN 0.289 nan 8.370 nan 0.000 0.488 174 I N -0.432 120.049 120.570 -0.147 0.000 2.235 174 I HA -0.155 4.014 4.170 -0.002 0.000 0.241 174 I C 2.164 178.218 176.117 -0.105 0.000 1.085 174 I CA 0.639 61.865 61.300 -0.123 0.000 1.378 174 I CB -0.106 37.803 38.000 -0.150 0.000 1.076 174 I HN 0.020 nan 8.210 nan 0.000 0.415 175 L N -0.548 120.597 121.223 -0.130 0.000 2.162 175 L HA -0.046 4.292 4.340 -0.002 0.000 0.205 175 L C 1.415 178.274 176.870 -0.019 0.000 1.086 175 L CA 0.475 55.274 54.840 -0.069 0.000 0.778 175 L CB -0.548 41.454 42.059 -0.096 0.000 0.928 175 L HN 0.376 nan 8.230 nan 0.000 0.446 176 Q N 0.204 119.968 119.800 -0.061 0.000 1.932 176 Q HA -0.362 3.976 4.340 -0.002 0.000 0.407 176 Q C 1.032 177.036 176.000 0.006 0.000 0.787 176 Q CA 1.830 57.609 55.803 -0.039 0.000 0.852 176 Q CB -1.213 27.508 28.738 -0.029 0.000 3.472 176 Q HN 0.616 nan 8.270 nan 0.000 0.793 177 D N 0.964 121.378 120.400 0.024 0.000 2.371 177 D HA -0.034 4.605 4.640 -0.002 0.000 0.221 177 D C 0.276 176.623 176.300 0.079 0.000 0.986 177 D CA 0.963 54.990 54.000 0.044 0.000 0.899 177 D CB 0.089 40.909 40.800 0.034 0.000 0.902 177 D HN 0.073 nan 8.370 nan 0.000 0.530 181 L N 1.489 122.804 121.223 0.154 0.000 2.276 181 L HA 0.497 4.836 4.340 -0.002 0.000 0.286 181 L C 1.067 177.979 176.870 0.070 0.000 1.061 181 L CA -0.050 54.855 54.840 0.107 0.000 0.807 181 L CB 1.264 43.368 42.059 0.074 0.000 1.177 181 L HN 0.908 nan 8.230 nan 0.000 0.429 182 A N 3.389 126.248 122.820 0.065 0.000 1.970 182 A HA 0.010 4.328 4.320 -0.002 0.000 0.216 182 A C 0.708 178.293 177.584 0.002 0.000 1.170 182 A CA 0.941 53.014 52.037 0.061 0.000 0.645 182 A CB 0.122 19.184 19.000 0.104 0.000 0.816 182 A HN 0.770 nan 8.150 nan 0.000 0.447 183 Q N -2.132 117.647 119.800 -0.035 0.000 2.578 183 Q HA 0.575 4.913 4.340 -0.002 0.000 0.284 183 Q C -1.457 174.453 176.000 -0.150 0.000 0.960 183 Q CA -0.756 55.010 55.803 -0.062 0.000 0.809 183 Q CB 1.448 30.203 28.738 0.029 0.000 1.462 183 Q HN 0.375 nan 8.270 nan 0.000 0.392 184 R N 2.004 122.420 120.500 -0.140 0.000 2.522 184 R HA 0.287 4.625 4.340 -0.002 0.000 0.273 184 R C -2.160 174.063 176.300 -0.128 0.000 1.133 184 R CA -0.421 55.533 56.100 -0.243 0.000 0.969 184 R CB 1.478 31.610 30.300 -0.279 0.000 1.235 184 R HN 0.702 nan 8.270 nan 0.000 0.433 185 D N 5.576 125.915 120.400 -0.102 0.000 2.461 185 D HA 0.194 4.833 4.640 -0.002 0.000 0.240 185 D C 1.500 177.729 176.300 -0.117 0.000 1.094 185 D CA -0.619 53.370 54.000 -0.017 0.000 0.868 185 D CB 0.969 41.829 40.800 0.099 0.000 1.062 185 D HN 0.439 nan 8.370 nan 0.000 0.530 186 I N 2.090 122.583 120.570 -0.128 0.000 2.163 186 I HA -0.233 3.935 4.170 -0.002 0.000 0.243 186 I C 2.366 178.435 176.117 -0.080 0.000 1.085 186 I CA 1.108 62.319 61.300 -0.148 0.000 1.347 186 I CB -1.842 36.101 38.000 -0.094 0.000 1.044 186 I HN 0.483 nan 8.210 nan 0.000 0.408 187 S N 1.592 117.272 115.700 -0.033 0.000 2.374 187 S HA -0.185 4.284 4.470 -0.002 0.000 0.227 187 S C 1.888 176.496 174.600 0.013 0.000 1.037 187 S CA 1.680 59.876 58.200 -0.007 0.000 1.024 187 S CB -1.016 62.185 63.200 0.002 0.000 0.861 187 S HN 0.608 nan 8.310 nan 0.000 0.456 188 S N 0.193 115.914 115.700 0.035 0.000 2.577 188 S HA 0.249 4.718 4.470 -0.002 0.000 0.219 188 S C 0.473 175.165 174.600 0.153 0.000 0.962 188 S CA 0.020 58.281 58.200 0.101 0.000 0.921 188 S CB -0.598 62.686 63.200 0.141 0.000 0.789 188 S HN 0.562 nan 8.310 nan 0.000 0.497 189 Q N -0.472 119.340 119.800 0.019 0.000 2.481 189 Q HA -0.236 4.102 4.340 -0.002 0.000 0.272 189 Q C -0.921 174.979 176.000 -0.167 0.000 1.157 189 Q CA 0.708 56.471 55.803 -0.066 0.000 0.935 189 Q CB -2.114 26.673 28.738 0.081 0.000 1.338 189 Q HN 0.850 nan 8.270 nan 0.000 0.494 190 Y N 0.267 120.315 120.300 -0.421 0.000 2.320 190 Y HA 0.461 5.009 4.550 -0.002 0.000 0.334 190 Y C -0.859 174.623 175.900 -0.696 0.000 1.055 190 Y CA -0.799 56.935 58.100 -0.610 0.000 1.143 190 Y CB 0.664 38.842 38.460 -0.470 0.000 1.193 190 Y HN 0.024 nan 8.280 nan 0.000 0.477 191 Y N 3.882 123.520 120.300 -1.104 0.000 2.376 191 Y HA 0.342 4.891 4.550 -0.003 0.000 0.340 191 Y C -0.373 174.829 175.900 -1.163 0.000 0.965 191 Y CA -1.100 56.429 58.100 -0.952 0.000 1.078 191 Y CB 1.784 39.867 38.460 -0.628 0.000 1.193 191 Y HN 0.571 nan 8.280 nan 0.000 0.452 192 E N 4.364 124.157 120.200 -0.679 0.000 2.101 192 E HA 0.465 4.814 4.350 -0.002 0.000 0.260 192 E C -1.385 175.171 176.600 -0.074 0.000 0.897 192 E CA -0.303 55.875 56.400 -0.370 0.000 0.744 192 E CB 0.591 30.180 29.700 -0.186 0.000 1.140 192 E HN 0.618 nan 8.360 nan 0.000 0.419 193 I N 7.054 127.629 120.570 0.009 0.000 2.331 193 I HA 0.354 4.523 4.170 -0.002 0.000 0.292 193 I C 0.335 176.593 176.117 0.234 0.000 0.998 193 I CA -0.583 60.795 61.300 0.129 0.000 1.267 193 I CB 0.715 38.775 38.000 0.101 0.000 1.386 193 I HN 0.502 nan 8.210 nan 0.000 0.476 194 I N 2.502 123.243 120.570 0.286 0.000 3.445 194 I HA 0.524 4.693 4.170 -0.002 0.000 0.303 194 I C -0.803 175.470 176.117 0.260 0.000 1.129 194 I CA -1.181 60.295 61.300 0.294 0.000 0.989 194 I CB 1.394 39.527 38.000 0.222 0.000 1.314 194 I HN 0.424 nan 8.210 nan 0.000 0.488 195 Q N 1.355 121.126 119.800 -0.048 0.000 2.261 195 Q HA 0.281 4.620 4.340 -0.002 0.000 0.252 195 Q C -0.751 175.346 176.000 0.163 0.000 0.915 195 Q CA -0.809 54.891 55.803 -0.170 0.000 0.915 195 Q CB 1.265 29.716 28.738 -0.477 0.000 1.204 195 Q HN 0.314 nan 8.270 nan 0.000 0.421 196 K N 2.455 122.948 120.400 0.155 0.000 2.491 196 K HA -0.137 4.182 4.320 -0.002 0.000 0.279 196 K C -0.614 176.002 176.600 0.028 0.000 1.026 196 K CA 0.797 57.153 56.287 0.116 0.000 1.070 196 K CB -0.001 32.555 32.500 0.093 0.000 0.887 196 K HN 0.592 nan 8.250 nan 0.000 0.481 197 D N 2.935 123.255 120.400 -0.135 0.000 3.068 197 D HA -0.236 4.402 4.640 -0.002 0.000 0.218 197 D C -0.561 175.195 176.300 -0.907 0.000 1.145 197 D CA 1.106 54.805 54.000 -0.501 0.000 0.896 197 D CB -1.590 38.897 40.800 -0.522 0.000 1.105 197 D HN 0.493 nan 8.370 nan 0.000 0.423 198 F N 0.130 119.967 119.950 -0.187 0.000 2.879 198 F HA 0.206 4.733 4.527 -0.000 0.000 0.354 198 F C 1.128 176.892 175.800 -0.060 0.000 1.291 198 F CA -0.856 57.053 58.000 -0.152 0.000 1.238 198 F CB 0.100 39.035 39.000 -0.108 0.000 1.005 198 F HN -0.026 nan 8.300 nan 0.000 0.508 199 H N -2.157 116.941 119.070 0.047 0.000 2.505 199 H HA 0.409 4.963 4.556 -0.003 0.000 0.358 199 H C 1.101 176.455 175.328 0.044 0.000 1.304 199 H CA -1.026 55.057 56.048 0.059 0.000 1.393 199 H CB 0.686 30.469 29.762 0.036 0.000 1.591 199 H HN -0.034 nan 8.280 nan 0.000 0.595 200 K N 0.442 121.021 120.400 0.298 0.000 2.063 200 K HA -0.141 4.177 4.320 -0.002 0.000 0.208 200 K C 2.281 178.996 176.600 0.192 0.000 1.048 200 K CA 1.543 57.949 56.287 0.198 0.000 0.928 200 K CB -0.529 32.065 32.500 0.157 0.000 0.713 200 K HN 0.851 nan 8.250 nan 0.000 0.442 201 G N 1.987 111.008 108.800 0.368 0.000 2.418 201 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.217 201 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.217 201 G C 1.440 176.374 174.900 0.057 0.000 1.158 201 G CA 0.624 45.874 45.100 0.251 0.000 0.771 201 G HN 0.113 nan 8.290 nan 0.000 0.545 202 K N 0.901 121.190 120.400 -0.184 0.000 2.097 202 K HA 0.091 4.410 4.320 -0.002 0.000 0.205 202 K C 2.886 179.332 176.600 -0.257 0.000 1.050 202 K CA 1.074 57.150 56.287 -0.352 0.000 0.938 202 K CB -0.656 31.440 32.500 -0.673 0.000 0.718 202 K HN 0.267 nan 8.250 nan 0.000 0.442 203 A N 1.610 124.330 122.820 -0.167 0.000 1.902 203 A HA -0.126 4.193 4.320 -0.002 0.000 0.217 203 A C 2.285 179.823 177.584 -0.076 0.000 1.181 203 A CA 1.214 53.187 52.037 -0.107 0.000 0.623 203 A CB -0.598 18.408 19.000 0.011 0.000 0.818 203 A HN 0.189 nan 8.150 nan 0.000 0.443 204 I N -0.464 120.088 120.570 -0.030 0.000 2.226 204 I HA -0.301 3.867 4.170 -0.002 0.000 0.245 204 I C 2.486 178.570 176.117 -0.054 0.000 1.100 204 I CA 1.694 62.984 61.300 -0.015 0.000 1.374 204 I CB -0.272 37.738 38.000 0.017 0.000 1.057 204 I HN 0.318 nan 8.210 nan 0.000 0.413 205 K N 0.486 120.837 120.400 -0.082 0.000 2.026 205 K HA -0.137 4.182 4.320 -0.002 0.000 0.208 205 K C 2.263 178.789 176.600 -0.123 0.000 1.048 205 K CA 1.208 57.437 56.287 -0.097 0.000 0.929 205 K CB -0.222 32.214 32.500 -0.107 0.000 0.713 205 K HN 0.254 nan 8.250 nan 0.000 0.439 206 R N 0.726 121.109 120.500 -0.194 0.000 2.096 206 R HA -0.177 4.162 4.340 -0.002 0.000 0.240 206 R C 2.403 178.642 176.300 -0.102 0.000 1.139 206 R CA 1.374 57.324 56.100 -0.250 0.000 0.952 206 R CB -0.575 29.354 30.300 -0.618 0.000 0.854 206 R HN 0.118 nan 8.270 nan 0.000 0.436 207 L N 1.475 122.649 121.223 -0.081 0.000 2.017 207 L HA -0.201 4.138 4.340 -0.002 0.000 0.208 207 L C 2.146 178.956 176.870 -0.100 0.000 1.073 207 L CA 1.765 56.573 54.840 -0.053 0.000 0.745 207 L CB -0.530 41.503 42.059 -0.043 0.000 0.894 207 L HN 0.149 nan 8.230 nan 0.000 0.432 208 Q N -0.502 119.247 119.800 -0.086 0.000 2.077 208 Q HA -0.276 4.063 4.340 -0.002 0.000 0.206 208 Q C 2.120 178.073 176.000 -0.077 0.000 0.989 208 Q CA 2.353 58.106 55.803 -0.083 0.000 0.853 208 Q CB -0.246 28.455 28.738 -0.062 0.000 0.907 208 Q HN 0.641 nan 8.270 nan 0.000 0.418 209 E N -0.170 119.994 120.200 -0.061 0.000 2.110 209 E HA -0.164 4.184 4.350 -0.002 0.000 0.193 209 E C 2.107 178.688 176.600 -0.033 0.000 0.988 209 E CA 0.602 56.977 56.400 -0.041 0.000 0.804 209 E CB 0.089 29.771 29.700 -0.030 0.000 0.745 209 E HN 0.193 nan 8.360 nan 0.000 0.458 210 R N 0.482 120.966 120.500 -0.026 0.000 2.075 210 R HA -0.045 4.294 4.340 -0.002 0.000 0.232 210 R C 2.366 178.603 176.300 -0.104 0.000 1.126 210 R CA 0.862 56.941 56.100 -0.035 0.000 0.963 210 R CB -0.658 29.637 30.300 -0.009 0.000 0.858 210 R HN 0.261 nan 8.270 nan 0.000 0.435 211 L N -0.197 120.923 121.223 -0.172 0.000 2.395 211 L HA 0.099 4.438 4.340 -0.002 0.000 0.218 211 L C 1.076 177.872 176.870 -0.124 0.000 1.130 211 L CA 0.720 55.430 54.840 -0.216 0.000 0.826 211 L CB -0.375 41.488 42.059 -0.326 0.000 0.941 211 L HN 0.414 nan 8.230 nan 0.000 0.451 212 G N 0.586 109.333 108.800 -0.088 0.000 2.176 212 G HA2 -0.234 3.724 3.960 -0.002 0.000 0.252 212 G HA3 -0.234 3.724 3.960 -0.002 0.000 0.252 212 G C 0.029 174.893 174.900 -0.060 0.000 1.024 212 G CA 0.148 45.210 45.100 -0.062 0.000 0.755 212 G HN 0.132 nan 8.290 nan 0.000 0.507 213 V N 0.900 120.772 119.914 -0.069 0.000 2.612 213 V HA 0.800 4.919 4.120 -0.002 0.000 0.301 213 V C 1.050 177.113 176.094 -0.050 0.000 1.046 213 V CA 0.100 62.367 62.300 -0.056 0.000 0.946 213 V CB 1.737 33.525 31.823 -0.058 0.000 1.003 213 V HN 0.741 nan 8.190 nan 0.000 0.459 214 T N 0.400 114.927 114.554 -0.046 0.000 2.936 214 T HA 0.291 4.640 4.350 -0.002 0.000 0.282 214 T C 0.826 175.503 174.700 -0.038 0.000 1.003 214 T CA -0.236 61.836 62.100 -0.046 0.000 1.005 214 T CB 1.498 70.334 68.868 -0.053 0.000 1.097 214 T HN 0.640 nan 8.240 nan 0.000 0.532 215 Q N 0.351 120.125 119.800 -0.043 0.000 2.084 215 Q HA -0.153 4.185 4.340 -0.002 0.000 0.202 215 Q C 2.201 178.182 176.000 -0.031 0.000 0.978 215 Q CA 1.588 57.365 55.803 -0.043 0.000 0.844 215 Q CB -0.250 28.450 28.738 -0.063 0.000 0.898 215 Q HN 0.578 nan 8.270 nan 0.000 0.426 216 K N 0.570 120.940 120.400 -0.051 0.000 2.209 216 K HA -0.124 4.195 4.320 -0.002 0.000 0.204 216 K C 1.452 177.986 176.600 -0.110 0.000 1.048 216 K CA 1.591 57.836 56.287 -0.070 0.000 0.940 216 K CB -0.257 32.186 32.500 -0.094 0.000 0.729 216 K HN 0.535 nan 8.250 nan 0.000 0.451 217 E N -0.094 120.058 120.200 -0.080 0.000 2.476 217 E HA 0.047 4.396 4.350 -0.002 0.000 0.191 217 E C -0.188 176.507 176.600 0.159 0.000 1.064 217 E CA 0.140 56.493 56.400 -0.079 0.000 0.866 217 E CB 0.515 30.177 29.700 -0.062 0.000 0.952 217 E HN 0.248 nan 8.360 nan 0.000 0.492 218 T N 1.037 115.710 114.554 0.198 0.000 2.855 218 T HA 0.540 4.889 4.350 -0.002 0.000 0.281 218 T C -0.511 174.303 174.700 0.190 0.000 1.007 218 T CA -0.504 61.709 62.100 0.189 0.000 1.009 218 T CB 1.820 70.727 68.868 0.064 0.000 0.983 218 T HN 0.032 nan 8.240 nan 0.000 0.455 219 I N 1.721 122.324 120.570 0.055 0.000 2.582 219 I HA 0.641 4.809 4.170 -0.002 0.000 0.292 219 I C -1.251 174.860 176.117 -0.011 0.000 1.066 219 I CA -0.493 60.734 61.300 -0.121 0.000 1.053 219 I CB 0.906 38.619 38.000 -0.478 0.000 1.241 219 I HN 0.685 nan 8.210 nan 0.000 0.421 220 C N 5.805 125.077 119.300 -0.046 0.000 2.707 220 C HA 0.670 5.129 4.460 -0.002 0.000 0.313 220 C C -0.956 174.021 174.990 -0.021 0.000 1.209 220 C CA -0.581 58.472 59.018 0.059 0.000 1.635 220 C CB 1.533 29.297 27.740 0.038 0.000 2.206 220 C HN 0.596 nan 8.230 nan 0.000 0.485 221 F N 1.061 121.011 119.950 0.001 0.000 2.518 221 F HA 0.683 5.209 4.527 -0.002 0.000 0.323 221 F C 0.610 176.430 175.800 0.032 0.000 1.129 221 F CA -0.071 57.936 58.000 0.012 0.000 0.920 221 F CB 1.773 40.774 39.000 0.002 0.000 1.160 221 F HN 0.819 nan 8.300 nan 0.000 0.440 222 G N 1.404 110.308 108.800 0.174 0.000 2.798 222 G HA2 0.461 4.419 3.960 -0.002 0.000 0.286 222 G HA3 0.461 4.419 3.960 -0.002 0.000 0.286 222 G C -1.078 173.896 174.900 0.123 0.000 1.389 222 G CA -0.420 44.762 45.100 0.137 0.000 0.894 222 G HN 0.552 nan 8.290 nan 0.000 0.488 223 D N -2.536 117.930 120.400 0.109 0.000 2.123 223 D HA 0.200 4.838 4.640 -0.002 0.000 0.323 223 D C 1.135 177.503 176.300 0.114 0.000 1.075 223 D CA 0.830 54.895 54.000 0.110 0.000 0.892 223 D CB 0.367 41.233 40.800 0.111 0.000 1.716 223 D HN 0.740 nan 8.370 nan 0.000 0.531 224 G N -0.033 108.819 108.800 0.087 0.000 2.552 224 G HA2 0.221 4.180 3.960 -0.002 0.000 0.318 224 G HA3 0.221 4.180 3.960 -0.002 0.000 0.318 224 G C 0.338 175.200 174.900 -0.064 0.000 1.240 224 G CA -0.209 44.920 45.100 0.048 0.000 1.002 224 G HN 0.136 nan 8.290 nan 0.000 0.493 225 Q N -0.281 119.349 119.800 -0.284 0.000 2.226 225 Q HA -0.162 4.177 4.340 -0.002 0.000 0.204 225 Q C 2.049 177.941 176.000 -0.179 0.000 0.975 225 Q CA 1.730 57.261 55.803 -0.454 0.000 0.866 225 Q CB -0.094 28.253 28.738 -0.652 0.000 0.915 225 Q HN 0.663 nan 8.270 nan 0.000 0.440 226 N N -0.058 118.594 118.700 -0.080 0.000 2.573 226 N HA -0.143 4.596 4.740 -0.002 0.000 0.187 226 N C 0.147 175.662 175.510 0.008 0.000 1.107 226 N CA 1.078 54.119 53.050 -0.014 0.000 0.918 226 N CB -0.022 38.492 38.487 0.046 0.000 0.966 226 N HN 0.240 nan 8.380 nan 0.000 0.448 227 D N 0.182 120.586 120.400 0.008 0.000 2.360 227 D HA 0.194 4.833 4.640 -0.002 0.000 0.210 227 D C 1.831 178.152 176.300 0.034 0.000 1.047 227 D CA -0.145 53.879 54.000 0.040 0.000 0.854 227 D CB 0.313 41.151 40.800 0.064 0.000 0.936 227 D HN 0.302 nan 8.370 nan 0.000 0.514 228 I N 1.273 121.839 120.570 -0.006 0.000 2.208 228 I HA -0.182 3.986 4.170 -0.002 0.000 0.245 228 I C 1.437 177.568 176.117 0.023 0.000 1.097 228 I CA 0.523 61.821 61.300 -0.002 0.000 1.363 228 I CB -0.390 37.582 38.000 -0.048 0.000 1.051 228 I HN -0.084 nan 8.210 nan 0.000 0.413 232 Q N 0.859 120.725 119.800 0.111 0.000 2.369 232 Q HA 0.152 4.491 4.340 -0.002 0.000 0.206 232 Q C 1.753 177.725 176.000 -0.047 0.000 0.963 232 Q CA 1.008 56.822 55.803 0.019 0.000 0.894 232 Q CB 0.089 28.889 28.738 0.103 0.000 0.965 232 Q HN 0.470 nan 8.270 nan 0.000 0.475 233 A N -0.094 122.708 122.820 -0.031 0.000 2.195 233 A HA 0.134 4.453 4.320 -0.002 0.000 0.210 233 A C 0.691 178.234 177.584 -0.068 0.000 1.165 233 A CA 0.091 52.107 52.037 -0.034 0.000 0.806 233 A CB 0.566 19.569 19.000 0.006 0.000 0.847 233 A HN 0.074 nan 8.150 nan 0.000 0.482 234 S N -1.078 114.541 115.700 -0.135 0.000 2.600 234 S HA 0.349 4.818 4.470 -0.002 0.000 0.300 234 S C 0.315 174.786 174.600 -0.214 0.000 1.087 234 S CA -0.385 57.734 58.200 -0.135 0.000 0.965 234 S CB 1.853 64.982 63.200 -0.118 0.000 1.089 234 S HN 0.349 nan 8.310 nan 0.000 0.496 235 D N 0.762 121.107 120.400 -0.092 0.000 2.110 235 D HA 0.009 4.647 4.640 -0.002 0.000 0.202 235 D C 0.050 176.285 176.300 -0.109 0.000 0.975 235 D CA 1.097 55.058 54.000 -0.065 0.000 0.839 235 D CB 0.235 41.106 40.800 0.119 0.000 0.996 235 D HN 0.262 nan 8.370 nan 0.000 0.464 236 V N 0.111 119.977 119.914 -0.080 0.000 2.604 236 V HA 0.474 4.592 4.120 -0.002 0.000 0.305 236 V C -0.478 175.516 176.094 -0.167 0.000 1.043 236 V CA -0.685 61.542 62.300 -0.122 0.000 0.888 236 V CB 2.035 33.768 31.823 -0.150 0.000 0.995 236 V HN 0.027 nan 8.190 nan 0.000 0.429 237 T N 5.905 120.388 114.554 -0.117 0.000 2.840 237 T HA 0.624 4.973 4.350 -0.002 0.000 0.287 237 T C -0.726 173.875 174.700 -0.165 0.000 0.991 237 T CA -0.316 61.731 62.100 -0.088 0.000 0.964 237 T CB 1.072 70.028 68.868 0.147 0.000 0.954 237 T HN 0.297 nan 8.240 nan 0.000 0.438 238 I N 2.649 122.998 120.570 -0.368 0.000 2.474 238 I HA 0.773 4.942 4.170 -0.002 0.000 0.294 238 I C 0.342 176.337 176.117 -0.203 0.000 1.005 238 I CA -0.937 60.104 61.300 -0.431 0.000 1.113 238 I CB 1.230 38.602 38.000 -1.047 0.000 1.289 238 I HN 0.736 nan 8.210 nan 0.000 0.436 242 N N 1.624 120.355 118.700 0.052 0.000 2.398 242 N HA 0.101 4.839 4.740 -0.002 0.000 0.188 242 N C 0.179 175.725 175.510 0.059 0.000 1.122 242 N CA 0.393 53.474 53.050 0.053 0.000 0.866 242 N CB 0.624 39.151 38.487 0.067 0.000 0.970 242 N HN 0.471 nan 8.380 nan 0.000 0.462 243 S N 0.310 116.049 115.700 0.064 0.000 2.589 243 S HA -0.027 4.441 4.470 -0.002 0.000 0.265 243 S C 0.343 174.992 174.600 0.082 0.000 1.342 243 S CA -0.470 57.782 58.200 0.087 0.000 1.005 243 S CB 0.908 64.159 63.200 0.086 0.000 0.909 243 S HN 0.314 nan 8.310 nan 0.000 0.555 244 H N 1.314 120.400 119.070 0.026 0.000 3.094 244 H HA -0.048 4.506 4.556 -0.002 0.000 0.320 244 H C 1.122 176.450 175.328 0.001 0.000 1.000 244 H CA 0.422 56.479 56.048 0.015 0.000 1.413 244 H CB 0.561 30.333 29.762 0.016 0.000 1.405 244 H HN 0.628 nan 8.280 nan 0.000 0.586 245 Q N 3.592 123.181 119.800 -0.351 0.000 2.124 245 Q HA -0.171 4.168 4.340 -0.002 0.000 0.202 245 Q C 2.081 178.035 176.000 -0.076 0.000 0.977 245 Q CA 1.852 57.543 55.803 -0.186 0.000 0.850 245 Q CB 0.060 28.672 28.738 -0.210 0.000 0.901 245 Q HN 0.775 nan 8.270 nan 0.000 0.429 246 Q N -0.775 119.026 119.800 0.002 0.000 2.181 246 Q HA -0.165 4.173 4.340 -0.002 0.000 0.205 246 Q C 1.885 177.925 176.000 0.067 0.000 0.980 246 Q CA 1.240 57.102 55.803 0.098 0.000 0.862 246 Q CB -0.151 28.712 28.738 0.209 0.000 0.905 246 Q HN 0.334 nan 8.270 nan 0.000 0.429 247 L N 1.116 122.418 121.223 0.132 0.000 2.044 247 L HA -0.143 4.196 4.340 -0.002 0.000 0.205 247 L C 1.842 178.718 176.870 0.009 0.000 1.075 247 L CA 1.816 56.691 54.840 0.058 0.000 0.747 247 L CB -0.251 41.865 42.059 0.094 0.000 0.903 247 L HN -0.041 nan 8.230 nan 0.000 0.435 248 K N -0.385 120.024 120.400 0.015 0.000 2.103 248 K HA -0.189 4.130 4.320 -0.002 0.000 0.207 248 K C 1.668 178.247 176.600 -0.036 0.000 1.048 248 K CA 1.610 57.892 56.287 -0.008 0.000 0.930 248 K CB -0.338 32.157 32.500 -0.009 0.000 0.716 248 K HN 0.384 nan 8.250 nan 0.000 0.444 249 D N 0.748 121.118 120.400 -0.051 0.000 2.218 249 D HA -0.126 4.513 4.640 -0.002 0.000 0.204 249 D C 1.782 178.009 176.300 -0.122 0.000 0.976 249 D CA 1.052 55.008 54.000 -0.073 0.000 0.853 249 D CB -0.030 40.729 40.800 -0.070 0.000 0.939 249 D HN 0.459 nan 8.370 nan 0.000 0.481 250 I N -2.714 117.749 120.570 -0.179 0.000 3.941 250 I HA 0.345 4.514 4.170 -0.002 0.000 0.321 250 I C 0.810 176.771 176.117 -0.259 0.000 1.284 250 I CA -0.393 60.686 61.300 -0.369 0.000 1.226 250 I CB 0.160 37.777 38.000 -0.638 0.000 1.045 250 I HN -0.260 nan 8.210 nan 0.000 0.420 251 A N 1.691 124.466 122.820 -0.074 0.000 2.498 251 A HA 0.240 4.558 4.320 -0.002 0.000 0.239 251 A C 1.385 179.004 177.584 0.058 0.000 1.068 251 A CA 0.591 52.648 52.037 0.035 0.000 0.766 251 A CB 0.047 19.047 19.000 0.001 0.000 1.003 251 A HN 0.431 nan 8.150 nan 0.000 0.497 252 T N 1.277 115.889 114.554 0.097 0.000 2.746 252 T HA 0.030 4.379 4.350 -0.002 0.000 0.267 252 T C 0.742 175.443 174.700 0.003 0.000 1.039 252 T CA 1.862 63.998 62.100 0.059 0.000 1.142 252 T CB -0.137 68.741 68.868 0.018 0.000 0.866 252 T HN 0.660 nan 8.240 nan 0.000 0.444 253 S N -0.573 115.107 115.700 -0.034 0.000 2.625 253 S HA 0.595 5.063 4.470 -0.002 0.000 0.271 253 S C -1.613 172.961 174.600 -0.043 0.000 1.161 253 S CA -0.876 57.301 58.200 -0.037 0.000 0.820 253 S CB 1.774 64.945 63.200 -0.049 0.000 1.137 253 S HN 0.073 nan 8.310 nan 0.000 0.470 254 I N 2.285 122.845 120.570 -0.017 0.000 2.362 254 I HA 0.386 4.555 4.170 -0.002 0.000 0.289 254 I C 0.623 176.752 176.117 0.020 0.000 0.994 254 I CA -0.768 60.533 61.300 0.002 0.000 1.158 254 I CB 0.367 38.374 38.000 0.012 0.000 1.315 254 I HN 0.913 nan 8.210 nan 0.000 0.451 255 C N 4.252 123.580 119.300 0.047 0.000 2.352 255 C HA 0.710 5.168 4.460 -0.002 0.000 0.387 255 C C 0.687 175.729 174.990 0.086 0.000 1.294 255 C CA -0.682 58.388 59.018 0.086 0.000 2.137 255 C CB 0.596 28.440 27.740 0.174 0.000 2.146 255 C HN 0.751 nan 8.230 nan 0.000 0.559 256 E N 0.778 121.030 120.200 0.087 0.000 2.391 256 E HA 0.271 4.620 4.350 -0.002 0.000 0.255 256 E C -0.069 176.582 176.600 0.085 0.000 1.187 256 E CA 0.060 56.506 56.400 0.077 0.000 0.941 256 E CB 0.208 29.951 29.700 0.072 0.000 1.010 256 E HN 0.587 nan 8.360 nan 0.000 0.458 257 D N 0.121 120.570 120.400 0.081 0.000 2.362 257 D HA -0.007 4.631 4.640 -0.002 0.000 0.238 257 D C 1.549 177.896 176.300 0.078 0.000 1.212 257 D CA 0.044 54.100 54.000 0.092 0.000 0.902 257 D CB 0.418 41.282 40.800 0.106 0.000 1.180 257 D HN 0.356 nan 8.370 nan 0.000 0.445 258 I N -0.334 120.282 120.570 0.075 0.000 2.074 258 I HA -0.352 3.817 4.170 -0.002 0.000 0.238 258 I C 1.889 177.904 176.117 -0.169 0.000 1.037 258 I CA 1.541 62.822 61.300 -0.031 0.000 1.301 258 I CB -0.281 37.735 38.000 0.027 0.000 1.016 258 I HN 0.298 nan 8.210 nan 0.000 0.400 259 F N 0.390 120.362 119.950 0.037 0.000 2.804 259 F HA -0.041 4.484 4.527 -0.002 0.000 0.303 259 F C 1.116 176.917 175.800 0.002 0.000 1.154 259 F CA 0.501 58.505 58.000 0.007 0.000 1.401 259 F CB -0.272 38.712 39.000 -0.027 0.000 1.106 259 F HN 0.070 nan 8.300 nan 0.000 0.568 260 D N -0.242 120.225 120.400 0.112 0.000 2.388 260 D HA 0.036 4.674 4.640 -0.002 0.000 0.221 260 D C 0.065 176.400 176.300 0.060 0.000 1.133 260 D CA 0.170 54.219 54.000 0.081 0.000 0.831 260 D CB -0.477 40.369 40.800 0.078 0.000 0.962 260 D HN 0.049 nan 8.370 nan 0.000 0.502 261 N N -0.036 118.674 118.700 0.018 0.000 2.735 261 N HA -0.165 4.574 4.740 -0.002 0.000 0.248 261 N C 1.345 176.903 175.510 0.080 0.000 1.083 261 N CA 0.748 53.816 53.050 0.030 0.000 0.703 261 N CB -1.415 37.115 38.487 0.073 0.000 1.005 261 N HN 0.387 nan 8.380 nan 0.000 0.550 262 G N 0.784 109.615 108.800 0.052 0.000 2.476 262 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.218 262 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.218 262 G C 1.620 176.581 174.900 0.101 0.000 1.164 262 G CA 1.192 46.346 45.100 0.090 0.000 0.768 262 G HN 0.500 nan 8.290 nan 0.000 0.560 263 I N -0.876 119.684 120.570 -0.017 0.000 2.163 263 I HA -0.149 4.020 4.170 -0.002 0.000 0.240 263 I C 2.458 178.516 176.117 -0.099 0.000 1.081 263 I CA 1.354 62.509 61.300 -0.242 0.000 1.353 263 I CB -0.389 37.302 38.000 -0.515 0.000 1.054 263 I HN 0.240 nan 8.210 nan 0.000 0.407 264 Y N 2.214 122.446 120.300 -0.113 0.000 2.081 264 Y HA -0.322 4.227 4.550 -0.002 0.000 0.280 264 Y C 2.517 178.418 175.900 0.002 0.000 1.163 264 Y CA 1.819 59.889 58.100 -0.049 0.000 1.135 264 Y CB -0.257 38.193 38.460 -0.016 0.000 0.970 264 Y HN -0.018 nan 8.280 nan 0.000 0.498 265 K N -0.447 119.961 120.400 0.014 0.000 2.057 265 K HA -0.226 4.093 4.320 -0.002 0.000 0.207 265 K C 2.059 178.625 176.600 -0.056 0.000 1.049 265 K CA 1.579 57.841 56.287 -0.042 0.000 0.931 265 K CB -0.215 32.336 32.500 0.085 0.000 0.714 265 K HN 0.244 nan 8.250 nan 0.000 0.440 266 E N 1.453 121.676 120.200 0.038 0.000 2.051 266 E HA -0.131 4.218 4.350 -0.002 0.000 0.192 266 E C 1.816 178.442 176.600 0.044 0.000 0.991 266 E CA 1.180 57.636 56.400 0.094 0.000 0.799 266 E CB -0.207 29.673 29.700 0.300 0.000 0.748 266 E HN 0.186 nan 8.360 nan 0.000 0.449 267 L N -0.034 121.198 121.223 0.015 0.000 2.083 267 L HA -0.160 4.179 4.340 -0.002 0.000 0.209 267 L C 2.448 179.236 176.870 -0.136 0.000 1.083 267 L CA 1.251 56.058 54.840 -0.055 0.000 0.752 267 L CB -0.350 41.650 42.059 -0.097 0.000 0.899 267 L HN 0.071 nan 8.230 nan 0.000 0.433 268 K N 0.341 120.585 120.400 -0.259 0.000 2.025 268 K HA -0.106 4.213 4.320 -0.002 0.000 0.207 268 K C 2.197 178.726 176.600 -0.119 0.000 1.049 268 K CA 1.281 57.412 56.287 -0.261 0.000 0.933 268 K CB -0.050 32.184 32.500 -0.444 0.000 0.714 268 K HN 0.060 nan 8.250 nan 0.000 0.438 269 R N -0.186 120.263 120.500 -0.085 0.000 2.105 269 R HA -0.057 4.282 4.340 -0.002 0.000 0.239 269 R C 1.961 178.251 176.300 -0.017 0.000 1.135 269 R CA 1.544 57.623 56.100 -0.035 0.000 0.967 269 R CB -0.149 30.140 30.300 -0.017 0.000 0.861 269 R HN 0.119 nan 8.270 nan 0.000 0.442 270 R N 0.296 120.785 120.500 -0.018 0.000 2.313 270 R HA 0.073 4.412 4.340 -0.002 0.000 0.199 270 R C -0.062 176.258 176.300 0.033 0.000 0.958 270 R CA 0.219 56.324 56.100 0.008 0.000 1.047 270 R CB -0.113 30.177 30.300 -0.018 0.000 0.955 270 R HN 0.341 nan 8.270 nan 0.000 0.481 271 N N -0.225 118.478 118.700 0.005 0.000 2.747 271 N HA -0.197 4.542 4.740 -0.002 0.000 0.249 271 N C 0.370 175.902 175.510 0.038 0.000 1.107 271 N CA 0.472 53.530 53.050 0.014 0.000 0.707 271 N CB -1.187 37.316 38.487 0.026 0.000 1.054 271 N HN 0.293 nan 8.380 nan 0.000 0.555 272 I N -0.311 120.275 120.570 0.027 0.000 2.584 272 I HA 0.035 4.204 4.170 -0.002 0.000 0.255 272 I C 1.327 177.452 176.117 0.012 0.000 1.145 272 I CA 0.744 62.077 61.300 0.054 0.000 1.462 272 I CB -0.053 37.962 38.000 0.026 0.000 1.102 272 I HN 0.322 nan 8.210 nan 0.000 0.433 273 I N 0.000 120.546 120.570 -0.039 0.000 2.984 273 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 273 I CA 0.000 61.267 61.300 -0.056 0.000 1.566 273 I CB 0.000 37.941 38.000 -0.098 0.000 1.214 273 I HN 0.000 nan 8.210 nan 0.000 0.494