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 3g65_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKCLVTGGNV KVLGKAVHSL SRIGDELYLE PLEDGLSLRT VNSSRSAYAC DATA SEQUENCE FLFAPLFFQQ YQAXXXXXXX LRCKILMKSF LSVFRSLAMX XXXVEKCCIS DATA SEQUENCE LNGXXXRLVV QLHCKFGVRK THNLSFQDCE SLQAVFDPAS CPHMLRAPAR DATA SEQUENCE VLGEAVLPFS PALAEVTLGI GRGRRVILRS YHEXXXXXTA KAMVTEMCLG DATA SEQUENCE EEDFQQLQAQ EGVAITFCLK EFRGLLSFAE SANLNLSIHF DAPGRPAIFT DATA SEQUENCE IKDSLLDGHF VLATLSDTDS GTT 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.384 176.300 0.140 0.000 1.140 1 M CA 0.000 55.391 55.300 0.152 0.000 0.988 1 M CB 0.000 32.670 32.600 0.116 0.000 1.302 2 K N 1.948 122.452 120.400 0.173 0.000 2.690 2 K HA 0.614 4.953 4.320 0.032 0.000 0.243 2 K C -1.811 174.932 176.600 0.239 0.000 0.982 2 K CA -0.471 55.915 56.287 0.165 0.000 0.955 2 K CB 1.856 34.440 32.500 0.140 0.000 1.185 2 K HN 0.716 nan 8.250 nan 0.000 0.467 3 C N 2.519 121.928 119.300 0.181 0.000 2.456 3 C HA 0.584 5.063 4.460 0.032 0.000 0.325 3 C C -0.591 174.449 174.990 0.082 0.000 1.217 3 C CA -0.876 58.230 59.018 0.146 0.000 1.687 3 C CB 0.702 28.330 27.740 -0.187 0.000 2.270 3 C HN 0.734 nan 8.230 nan 0.000 0.499 4 L N 3.744 125.084 121.223 0.195 0.000 2.470 4 L HA 0.478 4.837 4.340 0.032 0.000 0.256 4 L C -0.691 176.344 176.870 0.275 0.000 1.357 4 L CA 0.186 55.165 54.840 0.232 0.000 0.902 4 L CB 0.724 42.963 42.059 0.299 0.000 1.121 4 L HN 0.560 nan 8.230 nan 0.000 0.507 5 V N 2.198 122.095 119.914 -0.030 0.000 2.461 5 V HA 0.686 4.825 4.120 0.032 0.000 0.275 5 V C 0.756 176.902 176.094 0.088 0.000 1.047 5 V CA 0.201 62.500 62.300 -0.001 0.000 0.955 5 V CB 1.055 32.764 31.823 -0.190 0.000 0.988 5 V HN 0.793 nan 8.190 nan 0.000 0.471 6 T N 1.341 115.978 114.554 0.139 0.000 2.864 6 T HA 0.858 5.227 4.350 0.032 0.000 0.289 6 T C 0.414 175.169 174.700 0.091 0.000 1.082 6 T CA 0.053 62.222 62.100 0.114 0.000 1.009 6 T CB 1.638 70.596 68.868 0.149 0.000 1.234 6 T HN 1.693 nan 8.240 nan 0.000 0.526 7 G N 0.399 109.240 108.800 0.068 0.000 2.564 7 G HA2 -0.055 3.924 3.960 0.032 0.000 0.273 7 G HA3 -0.055 3.924 3.960 0.032 0.000 0.273 7 G C 1.045 175.977 174.900 0.053 0.000 1.242 7 G CA 0.392 45.525 45.100 0.054 0.000 0.951 7 G HN 1.814 nan 8.290 nan 0.000 0.564 8 G N -0.260 108.569 108.800 0.048 0.000 2.509 8 G HA2 -0.094 3.884 3.960 0.032 0.000 0.218 8 G HA3 -0.094 3.884 3.960 0.032 0.000 0.218 8 G C 1.467 176.408 174.900 0.067 0.000 1.124 8 G CA 1.480 46.608 45.100 0.047 0.000 0.776 8 G HN 0.663 nan 8.290 nan 0.000 0.547 9 N N 0.577 119.327 118.700 0.082 0.000 2.289 9 N HA -0.107 4.652 4.740 0.032 0.000 0.184 9 N C 2.280 177.851 175.510 0.102 0.000 1.016 9 N CA 0.941 54.059 53.050 0.113 0.000 0.872 9 N CB -0.263 38.304 38.487 0.133 0.000 0.973 9 N HN 0.235 nan 8.380 nan 0.000 0.433 10 V N 1.492 121.456 119.914 0.082 0.000 2.295 10 V HA -0.206 3.933 4.120 0.032 0.000 0.246 10 V C 2.139 178.306 176.094 0.122 0.000 1.049 10 V CA 1.530 63.882 62.300 0.086 0.000 1.024 10 V CB -0.373 31.491 31.823 0.070 0.000 0.648 10 V HN 0.304 nan 8.190 nan 0.000 0.447 11 K N -0.148 120.314 120.400 0.103 0.000 2.148 11 K HA -0.089 4.250 4.320 0.032 0.000 0.204 11 K C 2.060 178.736 176.600 0.126 0.000 1.050 11 K CA 1.184 57.536 56.287 0.108 0.000 0.942 11 K CB -0.332 32.207 32.500 0.065 0.000 0.724 11 K HN 0.360 nan 8.250 nan 0.000 0.446 12 V N 1.705 121.699 119.914 0.134 0.000 2.343 12 V HA -0.232 3.907 4.120 0.032 0.000 0.247 12 V C 2.171 178.430 176.094 0.275 0.000 1.051 12 V CA 1.348 63.778 62.300 0.216 0.000 1.036 12 V CB -0.417 31.541 31.823 0.225 0.000 0.654 12 V HN 0.248 nan 8.190 nan 0.000 0.451 13 L N 1.496 122.788 121.223 0.115 0.000 2.046 13 L HA -0.015 4.344 4.340 0.032 0.000 0.208 13 L C 2.327 179.085 176.870 -0.187 0.000 1.077 13 L CA 2.431 57.200 54.840 -0.118 0.000 0.747 13 L CB -1.343 40.584 42.059 -0.221 0.000 0.896 13 L HN 0.257 nan 8.230 nan 0.000 0.432 14 G N -0.678 108.112 108.800 -0.017 0.000 2.433 14 G HA2 -0.284 3.695 3.960 0.032 0.000 0.216 14 G HA3 -0.284 3.695 3.960 0.032 0.000 0.216 14 G C 1.673 176.677 174.900 0.173 0.000 1.186 14 G CA 0.876 46.007 45.100 0.053 0.000 0.779 14 G HN 0.424 nan 8.290 nan 0.000 0.543 15 K N 0.620 121.137 120.400 0.195 0.000 2.103 15 K HA -0.043 4.296 4.320 0.032 0.000 0.207 15 K C 2.913 179.591 176.600 0.130 0.000 1.048 15 K CA 1.065 57.503 56.287 0.251 0.000 0.930 15 K CB -0.230 32.480 32.500 0.351 0.000 0.716 15 K HN 0.291 nan 8.250 nan 0.000 0.444 16 A N 0.933 123.658 122.820 -0.159 0.000 1.877 16 A HA -0.118 4.221 4.320 0.032 0.000 0.216 16 A C 2.372 179.609 177.584 -0.579 0.000 1.186 16 A CA 1.411 52.879 52.037 -0.948 0.000 0.620 16 A CB -0.621 17.875 19.000 -0.840 0.000 0.822 16 A HN 0.074 nan 8.150 nan 0.000 0.443 17 V N -0.141 119.570 119.914 -0.339 0.000 2.407 17 V HA -0.263 3.875 4.120 0.032 0.000 0.248 17 V C 2.385 178.387 176.094 -0.153 0.000 1.055 17 V CA 2.013 64.158 62.300 -0.259 0.000 1.049 17 V CB -1.145 30.449 31.823 -0.381 0.000 0.662 17 V HN 0.642 nan 8.190 nan 0.000 0.455 18 H N -0.087 118.921 119.070 -0.103 0.000 2.387 18 H HA -0.110 4.468 4.556 0.037 0.000 0.299 18 H C 2.580 177.911 175.328 0.004 0.000 1.090 18 H CA 1.830 57.866 56.048 -0.019 0.000 1.332 18 H CB -0.010 29.759 29.762 0.012 0.000 1.386 18 H HN 0.421 nan 8.280 nan 0.000 0.516 19 S N 0.554 116.314 115.700 0.100 0.000 2.383 19 S HA -0.046 4.443 4.470 0.032 0.000 0.227 19 S C 2.301 177.030 174.600 0.215 0.000 1.026 19 S CA 0.457 58.750 58.200 0.156 0.000 0.981 19 S CB -0.128 63.179 63.200 0.179 0.000 0.818 19 S HN 0.272 nan 8.310 nan 0.000 0.472 20 L N 1.282 122.578 121.223 0.123 0.000 2.465 20 L HA 0.026 4.385 4.340 0.032 0.000 0.224 20 L C 2.062 178.959 176.870 0.045 0.000 1.145 20 L CA 0.444 55.328 54.840 0.073 0.000 0.834 20 L CB -0.428 41.630 42.059 -0.000 0.000 0.944 20 L HN 0.246 nan 8.230 nan 0.000 0.451 21 S N -0.308 115.421 115.700 0.047 0.000 2.395 21 S HA -0.010 4.479 4.470 0.032 0.000 0.225 21 S C 1.632 176.269 174.600 0.063 0.000 1.027 21 S CA 0.634 58.857 58.200 0.038 0.000 0.965 21 S CB -0.057 63.151 63.200 0.013 0.000 0.812 21 S HN 0.393 nan 8.310 nan 0.000 0.482 22 R N 0.700 121.253 120.500 0.088 0.000 2.404 22 R HA 0.350 4.709 4.340 0.032 0.000 0.236 22 R C 1.121 177.480 176.300 0.098 0.000 1.044 22 R CA 0.205 56.357 56.100 0.087 0.000 1.133 22 R CB -0.130 30.219 30.300 0.082 0.000 1.142 22 R HN 0.434 nan 8.270 nan 0.000 0.512 23 I N -2.872 117.753 120.570 0.092 0.000 4.881 23 I HA 0.238 4.427 4.170 0.032 0.000 0.319 23 I C 0.173 176.325 176.117 0.059 0.000 1.205 23 I CA 0.071 61.423 61.300 0.088 0.000 1.368 23 I CB 1.189 39.254 38.000 0.108 0.000 1.484 23 I HN 0.093 nan 8.210 nan 0.000 0.486 24 G N -0.010 108.819 108.800 0.049 0.000 2.680 24 G HA2 0.374 4.353 3.960 0.032 0.000 0.290 24 G HA3 0.374 4.353 3.960 0.032 0.000 0.290 24 G C -1.216 173.718 174.900 0.057 0.000 1.355 24 G CA -0.148 44.985 45.100 0.055 0.000 0.903 24 G HN 0.034 nan 8.290 nan 0.000 0.474 25 D N -0.486 119.954 120.400 0.067 0.000 2.398 25 D HA 0.175 4.833 4.640 0.032 0.000 0.210 25 D C 0.134 176.461 176.300 0.046 0.000 1.094 25 D CA 0.491 54.523 54.000 0.053 0.000 0.839 25 D CB 1.013 41.843 40.800 0.050 0.000 0.963 25 D HN 0.465 nan 8.370 nan 0.000 0.506 26 E N 0.661 120.901 120.200 0.067 0.000 2.263 26 E HA 0.290 4.659 4.350 0.032 0.000 0.268 26 E C -1.259 175.354 176.600 0.022 0.000 0.884 26 E CA -0.921 55.484 56.400 0.007 0.000 0.766 26 E CB 2.720 32.399 29.700 -0.035 0.000 1.196 26 E HN -0.117 nan 8.360 nan 0.000 0.416 27 L N 3.911 125.079 121.223 -0.092 0.000 2.265 27 L HA 0.320 4.679 4.340 0.032 0.000 0.288 27 L C -1.543 175.214 176.870 -0.189 0.000 1.058 27 L CA -0.124 54.653 54.840 -0.104 0.000 0.809 27 L CB -0.021 41.894 42.059 -0.241 0.000 1.179 27 L HN 0.440 nan 8.230 nan 0.000 0.429 28 Y N 5.705 125.919 120.300 -0.142 0.000 2.341 28 Y HA 0.520 5.087 4.550 0.027 0.000 0.340 28 Y C -0.344 175.465 175.900 -0.151 0.000 0.997 28 Y CA -0.737 57.292 58.100 -0.119 0.000 1.149 28 Y CB 1.197 39.620 38.460 -0.060 0.000 1.171 28 Y HN 0.428 nan 8.280 nan 0.000 0.494 29 L N 3.164 124.341 121.223 -0.077 0.000 2.331 29 L HA 0.534 4.893 4.340 0.032 0.000 0.275 29 L C -0.404 176.434 176.870 -0.054 0.000 1.022 29 L CA -0.777 53.997 54.840 -0.109 0.000 0.812 29 L CB 1.711 43.640 42.059 -0.217 0.000 1.257 29 L HN 0.639 nan 8.230 nan 0.000 0.435 30 E N 2.270 122.449 120.200 -0.034 0.000 2.593 30 E HA 0.288 4.657 4.350 0.032 0.000 0.362 30 E C -2.756 173.824 176.600 -0.034 0.000 0.962 30 E CA -1.361 55.020 56.400 -0.032 0.000 0.760 30 E CB 1.527 31.225 29.700 -0.003 0.000 1.521 30 E HN 0.251 nan 8.360 nan 0.000 0.384 31 P HA 0.209 nan 4.420 nan 0.000 0.271 31 P C -0.709 176.472 177.300 -0.198 0.000 1.216 31 P CA 0.123 63.175 63.100 -0.081 0.000 0.771 31 P CB 0.666 32.319 31.700 -0.078 0.000 0.864 32 L N 1.645 122.790 121.223 -0.131 0.000 2.277 32 L HA 0.367 4.726 4.340 0.032 0.000 0.254 32 L C 1.400 178.231 176.870 -0.066 0.000 1.044 32 L CA -0.740 54.013 54.840 -0.144 0.000 0.842 32 L CB 1.349 43.376 42.059 -0.054 0.000 1.422 32 L HN 0.275 nan 8.230 nan 0.000 0.422 33 E N 0.349 120.538 120.200 -0.019 0.000 2.472 33 E HA -0.162 4.207 4.350 0.032 0.000 0.200 33 E C 0.041 176.674 176.600 0.055 0.000 1.046 33 E CA 1.008 57.455 56.400 0.077 0.000 0.871 33 E CB 0.139 29.887 29.700 0.081 0.000 0.806 33 E HN 0.590 nan 8.360 nan 0.000 0.533 34 D N -1.163 119.255 120.400 0.029 0.000 2.479 34 D HA 0.146 4.805 4.640 0.032 0.000 0.216 34 D C 0.859 177.169 176.300 0.017 0.000 1.110 34 D CA 0.373 54.386 54.000 0.021 0.000 0.841 34 D CB 0.775 41.585 40.800 0.017 0.000 1.040 34 D HN 0.096 nan 8.370 nan 0.000 0.505 35 G N -0.154 108.664 108.800 0.030 0.000 2.345 35 G HA2 0.329 4.308 3.960 0.032 0.000 0.285 35 G HA3 0.329 4.308 3.960 0.032 0.000 0.285 35 G C -2.302 172.659 174.900 0.102 0.000 1.297 35 G CA -0.630 44.499 45.100 0.049 0.000 0.875 35 G HN 0.201 nan 8.290 nan 0.000 0.506 36 L N 1.363 122.708 121.223 0.204 0.000 2.272 36 L HA 0.791 5.150 4.340 0.032 0.000 0.289 36 L C 0.475 177.502 176.870 0.261 0.000 1.032 36 L CA -0.612 54.367 54.840 0.233 0.000 0.810 36 L CB 1.428 43.675 42.059 0.313 0.000 1.205 36 L HN 0.708 nan 8.230 nan 0.000 0.422 37 S N 5.686 121.473 115.700 0.146 0.000 2.410 37 S HA 0.620 5.109 4.470 0.032 0.000 0.304 37 S C -0.697 173.959 174.600 0.093 0.000 1.095 37 S CA -0.553 57.719 58.200 0.120 0.000 1.089 37 S CB -0.022 63.220 63.200 0.069 0.000 0.968 37 S HN 0.498 nan 8.310 nan 0.000 0.480 38 L N 6.496 127.795 121.223 0.126 0.000 2.276 38 L HA 0.583 4.942 4.340 0.032 0.000 0.286 38 L C 0.518 177.374 176.870 -0.024 0.000 1.024 38 L CA 0.140 55.009 54.840 0.049 0.000 0.826 38 L CB 1.236 43.346 42.059 0.085 0.000 1.211 38 L HN 0.651 nan 8.230 nan 0.000 0.422 39 R N 1.171 121.641 120.500 -0.051 0.000 2.919 39 R HA 0.921 5.280 4.340 0.032 0.000 0.260 39 R C -0.637 175.585 176.300 -0.129 0.000 1.067 39 R CA -0.966 55.022 56.100 -0.187 0.000 1.003 39 R CB 2.340 32.569 30.300 -0.119 0.000 1.192 39 R HN 0.479 nan 8.270 nan 0.000 0.488 40 T N -0.313 114.057 114.554 -0.306 0.000 2.827 40 T HA 0.461 4.830 4.350 0.032 0.000 0.328 40 T C -1.848 172.733 174.700 -0.197 0.000 1.598 40 T CA -0.546 61.470 62.100 -0.141 0.000 1.043 40 T CB 1.565 70.389 68.868 -0.072 0.000 1.447 40 T HN 0.209 nan 8.240 nan 0.000 0.491 41 V N 3.328 123.212 119.914 -0.051 0.000 2.925 41 V HA 0.570 4.709 4.120 0.032 0.000 0.311 41 V C 0.078 176.203 176.094 0.052 0.000 1.104 41 V CA -1.136 61.172 62.300 0.014 0.000 0.954 41 V CB 2.142 33.967 31.823 0.004 0.000 1.022 41 V HN 0.986 nan 8.190 nan 0.000 0.427 42 N N 1.478 120.216 118.700 0.064 0.000 2.415 42 N HA 0.035 4.794 4.740 0.032 0.000 0.248 42 N C 1.412 176.962 175.510 0.067 0.000 1.271 42 N CA 1.057 54.147 53.050 0.067 0.000 0.913 42 N CB 1.440 39.972 38.487 0.075 0.000 1.129 42 N HN 0.701 nan 8.380 nan 0.000 0.444 43 S N 0.600 116.338 115.700 0.063 0.000 2.419 43 S HA -0.104 4.385 4.470 0.032 0.000 0.233 43 S C 1.494 176.125 174.600 0.052 0.000 1.016 43 S CA 1.478 59.713 58.200 0.059 0.000 0.974 43 S CB -0.262 62.970 63.200 0.053 0.000 0.786 43 S HN 0.572 nan 8.310 nan 0.000 0.492 44 S N 0.297 116.028 115.700 0.051 0.000 2.557 44 S HA 0.271 4.760 4.470 0.032 0.000 0.223 44 S C 0.170 174.797 174.600 0.046 0.000 0.969 44 S CA -0.318 57.909 58.200 0.045 0.000 0.927 44 S CB -0.486 62.740 63.200 0.044 0.000 0.806 44 S HN 0.481 nan 8.310 nan 0.000 0.489 45 R N 0.833 121.364 120.500 0.051 0.000 3.641 45 R HA -0.113 4.246 4.340 0.032 0.000 0.286 45 R C 0.490 176.826 176.300 0.059 0.000 1.153 45 R CA 1.049 57.178 56.100 0.049 0.000 0.775 45 R CB -3.361 26.958 30.300 0.031 0.000 1.215 45 R HN 0.639 nan 8.270 nan 0.000 0.474 46 S N -1.944 113.799 115.700 0.071 0.000 2.664 46 S HA 0.652 5.141 4.470 0.032 0.000 0.245 46 S C 0.310 174.976 174.600 0.111 0.000 1.019 46 S CA 0.146 58.395 58.200 0.082 0.000 0.996 46 S CB 1.263 64.503 63.200 0.068 0.000 0.878 46 S HN 0.640 nan 8.310 nan 0.000 0.493 47 A N 0.817 123.713 122.820 0.126 0.000 2.555 47 A HA 0.671 5.010 4.320 0.032 0.000 0.297 47 A C -1.739 175.949 177.584 0.173 0.000 1.060 47 A CA -0.686 51.441 52.037 0.150 0.000 0.710 47 A CB 1.013 20.088 19.000 0.125 0.000 1.282 47 A HN 0.697 nan 8.150 nan 0.000 0.399 48 Y N 1.183 121.494 120.300 0.018 0.000 2.504 48 Y HA 0.742 5.312 4.550 0.033 0.000 0.344 48 Y C -0.495 175.259 175.900 -0.243 0.000 1.023 48 Y CA 0.028 58.092 58.100 -0.061 0.000 1.020 48 Y CB 1.797 40.291 38.460 0.057 0.000 1.282 48 Y HN 1.519 nan 8.280 nan 0.000 0.454 49 A N 3.296 125.346 122.820 -1.283 0.000 2.556 49 A HA 0.825 5.164 4.320 0.032 0.000 0.294 49 A C -1.791 174.845 177.584 -1.581 0.000 1.091 49 A CA -0.470 50.631 52.037 -1.560 0.000 0.704 49 A CB 1.364 19.302 19.000 -1.770 0.000 1.300 49 A HN 1.226 nan 8.150 nan 0.000 0.406 50 C N 1.017 119.439 119.300 -1.463 0.000 2.811 50 C HA 0.765 5.244 4.460 0.032 0.000 0.352 50 C C -2.139 172.275 174.990 -0.960 0.000 1.098 50 C CA -0.823 57.598 59.018 -0.995 0.000 1.295 50 C CB -0.018 27.277 27.740 -0.741 0.000 1.758 50 C HN 0.699 nan 8.230 nan 0.000 0.488 51 F N 5.576 125.286 119.950 -0.401 0.000 2.403 51 F HA 0.568 5.111 4.527 0.028 0.000 0.355 51 F C -0.096 175.538 175.800 -0.277 0.000 1.119 51 F CA -0.589 57.185 58.000 -0.378 0.000 1.007 51 F CB 1.592 40.364 39.000 -0.380 0.000 1.194 51 F HN 0.461 nan 8.300 nan 0.000 0.443 52 L N 5.030 126.177 121.223 -0.126 0.000 2.260 52 L HA 0.429 4.787 4.340 0.032 0.000 0.289 52 L C -1.127 175.666 176.870 -0.129 0.000 1.057 52 L CA -0.096 54.724 54.840 -0.033 0.000 0.811 52 L CB -0.140 41.929 42.059 0.016 0.000 1.184 52 L HN 0.380 nan 8.230 nan 0.000 0.429 53 F N 5.320 125.336 119.950 0.110 0.000 2.395 53 F HA 0.502 5.046 4.527 0.029 0.000 0.347 53 F C 1.043 176.848 175.800 0.007 0.000 1.157 53 F CA -0.487 57.577 58.000 0.108 0.000 1.272 53 F CB 0.251 39.369 39.000 0.195 0.000 1.607 53 F HN 0.646 nan 8.300 nan 0.000 0.571 54 A N 3.204 126.077 122.820 0.089 0.000 2.531 54 A HA 0.192 4.531 4.320 0.032 0.000 0.236 54 A C -1.904 175.632 177.584 -0.079 0.000 1.062 54 A CA -1.122 50.917 52.037 0.003 0.000 0.760 54 A CB -0.451 18.549 19.000 -0.000 0.000 0.995 54 A HN 0.455 nan 8.150 nan 0.000 0.501 55 P HA -0.140 nan 4.420 nan 0.000 0.050 55 P C 0.390 177.471 177.300 -0.365 0.000 0.568 55 P CA 0.642 63.506 63.100 -0.392 0.000 1.049 55 P CB -0.308 31.250 31.700 -0.236 0.000 1.751 56 L N 1.463 122.450 121.223 -0.392 0.000 2.599 56 L HA 0.125 4.484 4.340 0.032 0.000 0.230 56 L C 0.661 177.533 176.870 0.003 0.000 1.141 56 L CA 1.120 55.942 54.840 -0.030 0.000 0.877 56 L CB -0.539 41.723 42.059 0.339 0.000 1.009 56 L HN 0.206 nan 8.230 nan 0.000 0.447 57 F N -4.211 115.620 119.950 -0.197 0.000 2.635 57 F HA 0.467 5.013 4.527 0.032 0.000 0.239 57 F C -0.795 174.563 175.800 -0.737 0.000 1.345 57 F CA -1.374 56.366 58.000 -0.434 0.000 1.103 57 F CB 0.113 39.053 39.000 -0.099 0.000 2.055 57 F HN -0.374 nan 8.300 nan 0.000 0.206 58 F N 1.927 122.104 119.950 0.379 0.000 2.691 58 F HA 0.439 4.985 4.527 0.031 0.000 0.371 58 F C -0.203 175.755 175.800 0.264 0.000 1.159 58 F CA -0.513 57.604 58.000 0.195 0.000 1.174 58 F CB 1.200 40.303 39.000 0.173 0.000 1.419 58 F HN 0.332 nan 8.300 nan 0.000 0.514 59 Q N 2.806 122.699 119.800 0.155 0.000 2.221 59 Q HA 0.592 4.951 4.340 0.032 0.000 0.242 59 Q C -0.915 175.203 176.000 0.197 0.000 0.940 59 Q CA -0.420 55.514 55.803 0.219 0.000 0.896 59 Q CB 2.163 30.906 28.738 0.009 0.000 1.226 59 Q HN 0.736 nan 8.270 nan 0.000 0.463 60 Q N 1.669 121.605 119.800 0.226 0.000 2.574 60 Q HA 0.263 4.622 4.340 0.032 0.000 0.265 60 Q C -2.202 173.930 176.000 0.219 0.000 0.975 60 Q CA -0.587 55.316 55.803 0.167 0.000 0.923 60 Q CB 1.211 30.012 28.738 0.106 0.000 1.518 60 Q HN 0.709 nan 8.270 nan 0.000 0.401 61 Y N 1.143 121.485 120.300 0.071 0.000 2.609 61 Y HA 0.764 5.333 4.550 0.032 0.000 0.342 61 Y C -0.682 175.248 175.900 0.050 0.000 1.058 61 Y CA -0.671 57.466 58.100 0.062 0.000 1.055 61 Y CB 1.381 39.875 38.460 0.056 0.000 1.292 61 Y HN 0.956 nan 8.280 nan 0.000 0.476 62 Q N 0.643 120.540 119.800 0.163 0.000 3.197 62 Q HA 0.262 4.621 4.340 0.032 0.000 0.025 62 Q C -1.673 174.320 176.000 -0.013 0.000 1.701 62 Q CA 1.298 57.136 55.803 0.059 0.000 0.234 62 Q CB -1.037 27.679 28.738 -0.038 0.000 1.166 62 Q HN 1.912 nan 8.270 nan 0.000 0.321 72 R N 1.630 122.104 120.500 -0.043 0.000 2.734 72 R HA 0.441 4.800 4.340 0.032 0.000 0.266 72 R C -0.141 176.104 176.300 -0.092 0.000 1.044 72 R CA 0.464 56.530 56.100 -0.057 0.000 1.128 72 R CB 0.883 31.176 30.300 -0.012 0.000 1.010 72 R HN 0.271 nan 8.270 nan 0.000 0.461 73 C N -1.171 118.038 119.300 -0.153 0.000 3.272 73 C HA 0.775 5.254 4.460 0.032 0.000 0.363 73 C C -1.430 173.419 174.990 -0.235 0.000 1.514 73 C CA -1.164 57.708 59.018 -0.243 0.000 1.185 73 C CB 1.452 28.756 27.740 -0.727 0.000 1.716 73 C HN 1.102 nan 8.230 nan 0.000 0.440 74 K N 0.719 120.981 120.400 -0.229 0.000 2.589 74 K HA 0.754 5.093 4.320 0.032 0.000 0.253 74 K C -1.725 174.782 176.600 -0.154 0.000 0.974 74 K CA -0.441 55.649 56.287 -0.329 0.000 0.835 74 K CB 1.254 33.443 32.500 -0.519 0.000 1.272 74 K HN 0.834 nan 8.250 nan 0.000 0.444 75 I N 2.782 123.246 120.570 -0.176 0.000 3.067 75 I HA 0.336 4.525 4.170 0.032 0.000 0.312 75 I C -0.365 175.718 176.117 -0.056 0.000 1.073 75 I CA -1.588 59.692 61.300 -0.033 0.000 1.016 75 I CB 1.579 39.596 38.000 0.028 0.000 1.227 75 I HN 0.500 nan 8.210 nan 0.000 0.456 76 L N 2.975 124.205 121.223 0.011 0.000 2.500 76 L HA 0.036 4.395 4.340 0.032 0.000 0.272 76 L C 1.090 177.984 176.870 0.040 0.000 1.149 76 L CA 0.264 55.114 54.840 0.017 0.000 0.897 76 L CB 0.606 42.686 42.059 0.034 0.000 1.178 76 L HN 0.684 nan 8.230 nan 0.000 0.473 77 M N 4.088 123.701 119.600 0.022 0.000 2.143 77 M HA -0.250 4.249 4.480 0.032 0.000 0.258 77 M C 1.593 177.934 176.300 0.069 0.000 1.071 77 M CA 2.025 57.348 55.300 0.038 0.000 1.088 77 M CB -0.266 32.349 32.600 0.025 0.000 1.360 77 M HN 0.675 nan 8.290 nan 0.000 0.404 78 K N -1.087 119.343 120.400 0.051 0.000 2.288 78 K HA 0.012 4.350 4.320 0.032 0.000 0.201 78 K C 1.935 178.564 176.600 0.049 0.000 1.048 78 K CA 1.305 57.616 56.287 0.041 0.000 0.956 78 K CB -0.158 32.362 32.500 0.033 0.000 0.746 78 K HN 0.343 nan 8.250 nan 0.000 0.461 79 S N 1.014 116.758 115.700 0.073 0.000 2.371 79 S HA -0.077 4.412 4.470 0.032 0.000 0.224 79 S C 1.552 176.205 174.600 0.088 0.000 1.029 79 S CA 0.748 58.993 58.200 0.076 0.000 0.978 79 S CB -0.230 63.025 63.200 0.091 0.000 0.833 79 S HN 0.283 nan 8.310 nan 0.000 0.466 80 F N 1.744 121.691 119.950 -0.006 0.000 2.407 80 F HA 0.095 4.634 4.527 0.020 0.000 0.299 80 F C 1.679 177.513 175.800 0.057 0.000 1.097 80 F CA 0.343 58.353 58.000 0.016 0.000 1.422 80 F CB -0.069 38.929 39.000 -0.005 0.000 1.067 80 F HN 0.121 nan 8.300 nan 0.000 0.539 81 L N 0.149 121.425 121.223 0.088 0.000 2.131 81 L HA -0.076 4.283 4.340 0.032 0.000 0.206 81 L C 2.608 179.441 176.870 -0.062 0.000 1.087 81 L CA 2.007 56.830 54.840 -0.029 0.000 0.767 81 L CB -1.118 40.897 42.059 -0.073 0.000 0.917 81 L HN 0.198 nan 8.230 nan 0.000 0.441 82 S N -1.635 114.028 115.700 -0.061 0.000 2.440 82 S HA -0.137 4.352 4.470 0.032 0.000 0.238 82 S C 1.766 176.269 174.600 -0.162 0.000 1.010 82 S CA 1.264 59.422 58.200 -0.069 0.000 0.972 82 S CB -1.127 62.053 63.200 -0.033 0.000 0.774 82 S HN 0.266 nan 8.310 nan 0.000 0.501 83 V N -0.246 119.468 119.914 -0.334 0.000 2.871 83 V HA 0.106 4.245 4.120 0.032 0.000 0.256 83 V C 1.550 177.236 176.094 -0.679 0.000 1.082 83 V CA 1.263 63.143 62.300 -0.700 0.000 1.105 83 V CB -0.969 30.174 31.823 -1.133 0.000 0.713 83 V HN 0.561 nan 8.190 nan 0.000 0.473 84 F N -0.978 118.795 119.950 -0.294 0.000 2.706 84 F HA 0.294 4.836 4.527 0.025 0.000 0.308 84 F C 2.192 178.020 175.800 0.046 0.000 1.095 84 F CA -0.302 57.614 58.000 -0.140 0.000 1.244 84 F CB -0.069 38.837 39.000 -0.157 0.000 1.063 84 F HN -0.147 nan 8.300 nan 0.000 0.582 85 R N 0.115 120.699 120.500 0.141 0.000 2.094 85 R HA -0.128 4.231 4.340 0.032 0.000 0.239 85 R C 1.074 177.476 176.300 0.170 0.000 1.137 85 R CA 2.000 58.223 56.100 0.206 0.000 0.943 85 R CB -0.358 29.998 30.300 0.093 0.000 0.850 85 R HN 0.117 nan 8.270 nan 0.000 0.433 86 S N -1.597 114.148 115.700 0.076 0.000 2.648 86 S HA 0.207 4.696 4.470 0.032 0.000 0.270 86 S C 1.159 175.765 174.600 0.010 0.000 1.034 86 S CA -0.442 57.785 58.200 0.046 0.000 1.376 86 S CB 0.593 63.815 63.200 0.036 0.000 1.227 86 S HN 0.062 nan 8.310 nan 0.000 0.676 87 L N 1.386 122.592 121.223 -0.027 0.000 2.141 87 L HA 0.092 4.451 4.340 0.032 0.000 0.209 87 L C 1.906 178.734 176.870 -0.070 0.000 1.094 87 L CA 1.276 56.080 54.840 -0.059 0.000 0.763 87 L CB -0.373 41.621 42.059 -0.108 0.000 0.908 87 L HN 0.351 nan 8.230 nan 0.000 0.437 88 A N -0.682 122.095 122.820 -0.071 0.000 2.734 88 A HA 0.277 4.616 4.320 0.032 0.000 0.279 88 A C 0.390 177.980 177.584 0.010 0.000 1.386 88 A CA -0.144 51.868 52.037 -0.043 0.000 0.987 88 A CB -0.374 18.614 19.000 -0.020 0.000 1.041 88 A HN 0.187 nan 8.150 nan 0.000 0.569 95 E N 2.905 123.120 120.200 0.026 0.000 2.434 95 E HA 0.356 4.725 4.350 0.032 0.000 0.207 95 E C 0.196 176.820 176.600 0.040 0.000 0.929 95 E CA -0.249 56.165 56.400 0.024 0.000 1.001 95 E CB 1.235 30.937 29.700 0.005 0.000 1.016 95 E HN 0.609 nan 8.360 nan 0.000 0.502 96 K N 0.112 120.553 120.400 0.068 0.000 2.482 96 K HA 0.552 4.891 4.320 0.032 0.000 0.257 96 K C -1.798 174.876 176.600 0.123 0.000 0.969 96 K CA -0.845 55.490 56.287 0.081 0.000 0.842 96 K CB 2.618 35.118 32.500 -0.000 0.000 1.359 96 K HN 0.067 nan 8.250 nan 0.000 0.441 97 C N 1.831 121.190 119.300 0.098 0.000 2.620 97 C HA 0.426 4.905 4.460 0.032 0.000 0.356 97 C C -0.753 174.263 174.990 0.043 0.000 1.082 97 C CA -0.629 58.420 59.018 0.050 0.000 1.293 97 C CB -0.384 27.343 27.740 -0.021 0.000 1.836 97 C HN 0.944 nan 8.230 nan 0.000 0.453 98 C N 8.012 127.365 119.300 0.089 0.000 2.281 98 C HA 0.725 5.204 4.460 0.032 0.000 0.325 98 C C -0.190 174.828 174.990 0.046 0.000 1.282 98 C CA -0.438 58.627 59.018 0.079 0.000 1.640 98 C CB -0.975 26.858 27.740 0.156 0.000 2.288 98 C HN 0.796 nan 8.230 nan 0.000 0.507 99 I N 7.338 127.928 120.570 0.032 0.000 2.359 99 I HA 0.380 4.569 4.170 0.032 0.000 0.284 99 I C 0.465 176.627 176.117 0.075 0.000 1.018 99 I CA 0.336 61.671 61.300 0.058 0.000 1.173 99 I CB 0.979 39.012 38.000 0.055 0.000 1.326 99 I HN 0.851 nan 8.210 nan 0.000 0.462 100 S N 6.298 122.047 115.700 0.082 0.000 2.841 100 S HA 0.820 5.309 4.470 0.032 0.000 0.318 100 S C -1.004 173.651 174.600 0.092 0.000 1.127 100 S CA -0.858 57.393 58.200 0.086 0.000 0.883 100 S CB 2.294 65.542 63.200 0.080 0.000 1.271 100 S HN 0.373 nan 8.310 nan 0.000 0.567 101 L N 1.440 122.719 121.223 0.094 0.000 2.409 101 L HA 0.727 5.086 4.340 0.032 0.000 0.272 101 L C -1.771 175.159 176.870 0.101 0.000 0.980 101 L CA -0.317 54.590 54.840 0.112 0.000 0.826 101 L CB 1.644 43.772 42.059 0.114 0.000 1.268 101 L HN 0.780 nan 8.230 nan 0.000 0.407 102 N N 2.664 121.428 118.700 0.107 0.000 2.328 102 N HA 0.900 5.659 4.740 0.032 0.000 0.299 102 N C -0.227 175.327 175.510 0.073 0.000 1.179 102 N CA 0.292 53.388 53.050 0.077 0.000 0.793 102 N CB 1.959 40.482 38.487 0.061 0.000 1.366 102 N HN 1.005 nan 8.380 nan 0.000 0.493 108 L N 3.288 124.786 121.223 0.457 0.000 2.369 108 L HA 0.283 4.642 4.340 0.032 0.000 0.279 108 L C -0.394 176.594 176.870 0.197 0.000 1.108 108 L CA -0.062 54.940 54.840 0.269 0.000 0.852 108 L CB 1.067 43.237 42.059 0.185 0.000 1.169 108 L HN 0.297 nan 8.230 nan 0.000 0.452 109 V N 6.658 126.661 119.914 0.148 0.000 2.348 109 V HA 0.268 4.407 4.120 0.032 0.000 0.270 109 V C -0.080 176.074 176.094 0.099 0.000 1.037 109 V CA -0.541 61.826 62.300 0.112 0.000 0.872 109 V CB 1.283 33.155 31.823 0.081 0.000 1.002 109 V HN 0.488 nan 8.190 nan 0.000 0.464 110 V N 5.794 125.766 119.914 0.098 0.000 2.275 110 V HA 0.336 4.475 4.120 0.032 0.000 0.272 110 V C 0.095 176.203 176.094 0.023 0.000 1.028 110 V CA -0.391 61.935 62.300 0.043 0.000 0.810 110 V CB 1.053 32.847 31.823 -0.049 0.000 1.043 110 V HN 0.928 nan 8.190 nan 0.000 0.453 111 Q N 4.331 124.124 119.800 -0.012 0.000 2.243 111 Q HA 0.640 4.999 4.340 0.032 0.000 0.252 111 Q C -1.303 174.625 176.000 -0.121 0.000 0.909 111 Q CA -0.570 55.183 55.803 -0.084 0.000 0.922 111 Q CB 1.468 30.133 28.738 -0.122 0.000 1.215 111 Q HN 0.699 nan 8.270 nan 0.000 0.427 112 L N 4.600 125.724 121.223 -0.166 0.000 2.316 112 L HA 0.348 4.707 4.340 0.032 0.000 0.280 112 L C -0.408 176.357 176.870 -0.175 0.000 1.006 112 L CA -0.729 54.033 54.840 -0.130 0.000 0.836 112 L CB 1.190 43.183 42.059 -0.111 0.000 1.221 112 L HN 0.639 nan 8.230 nan 0.000 0.418 113 H N 2.689 121.741 119.070 -0.031 0.000 2.982 113 H HA 0.127 4.702 4.556 0.032 0.000 0.261 113 H C 0.158 175.474 175.328 -0.019 0.000 1.603 113 H CA -0.462 55.573 56.048 -0.021 0.000 1.398 113 H CB 0.380 30.131 29.762 -0.018 0.000 1.693 113 H HN 0.653 nan 8.280 nan 0.000 0.535 114 C N 1.831 121.158 119.300 0.046 0.000 2.769 114 C HA 0.114 4.592 4.460 0.032 0.000 0.296 114 C C 1.344 176.360 174.990 0.044 0.000 1.538 114 C CA -0.510 58.533 59.018 0.041 0.000 2.178 114 C CB 0.543 28.307 27.740 0.040 0.000 2.077 114 C HN 0.647 nan 8.230 nan 0.000 0.648 115 K N -0.678 119.739 120.400 0.030 0.000 2.098 115 K HA 0.399 4.738 4.320 0.032 0.000 0.244 115 K C -0.044 176.587 176.600 0.053 0.000 1.014 115 K CA -0.215 56.017 56.287 -0.092 0.000 0.917 115 K CB 0.099 32.412 32.500 -0.312 0.000 1.072 115 K HN 0.600 nan 8.250 nan 0.000 0.477 116 F N -0.693 119.261 119.950 0.007 0.000 2.778 116 F HA -0.289 4.256 4.527 0.030 0.000 0.399 116 F C 1.102 176.904 175.800 0.003 0.000 0.604 116 F CA 1.305 59.306 58.000 0.003 0.000 1.106 116 F CB -1.818 37.181 39.000 -0.002 0.000 1.643 116 F HN 0.919 nan 8.300 nan 0.000 0.290 117 G N -1.260 107.621 108.800 0.134 0.000 2.238 117 G HA2 -0.159 3.820 3.960 0.032 0.000 0.217 117 G HA3 -0.159 3.820 3.960 0.032 0.000 0.217 117 G C 0.019 174.963 174.900 0.073 0.000 0.996 117 G CA -0.321 44.834 45.100 0.090 0.000 0.632 117 G HN 0.679 nan 8.290 nan 0.000 0.503 118 V N 3.371 123.342 119.914 0.094 0.000 2.557 118 V HA 0.324 4.463 4.120 0.032 0.000 0.301 118 V C 0.677 176.773 176.094 0.003 0.000 1.026 118 V CA 0.295 62.623 62.300 0.045 0.000 1.137 118 V CB 0.673 32.532 31.823 0.060 0.000 0.917 118 V HN 0.370 nan 8.190 nan 0.000 0.484 119 R N 4.654 125.128 120.500 -0.043 0.000 2.562 119 R HA 0.541 4.900 4.340 0.032 0.000 0.298 119 R C -0.631 175.596 176.300 -0.123 0.000 0.961 119 R CA -0.730 55.304 56.100 -0.110 0.000 0.881 119 R CB 1.790 32.002 30.300 -0.147 0.000 1.159 119 R HN 0.600 nan 8.270 nan 0.000 0.450 120 K N 1.895 122.207 120.400 -0.146 0.000 2.527 120 K HA 0.287 4.626 4.320 0.032 0.000 0.240 120 K C -0.687 175.804 176.600 -0.182 0.000 0.989 120 K CA -0.311 55.880 56.287 -0.160 0.000 0.985 120 K CB 1.774 34.213 32.500 -0.101 0.000 1.221 120 K HN 0.385 nan 8.250 nan 0.000 0.458 121 T N 2.322 116.743 114.554 -0.222 0.000 2.845 121 T HA 0.221 4.590 4.350 0.032 0.000 0.288 121 T C -0.331 174.199 174.700 -0.283 0.000 0.980 121 T CA -0.331 61.665 62.100 -0.174 0.000 1.071 121 T CB 0.582 69.375 68.868 -0.125 0.000 0.941 121 T HN 0.357 nan 8.240 nan 0.000 0.487 122 H N 3.162 122.184 119.070 -0.080 0.000 2.708 122 H HA 0.283 4.859 4.556 0.032 0.000 0.320 122 H C -0.545 174.777 175.328 -0.010 0.000 0.991 122 H CA -0.789 55.223 56.048 -0.059 0.000 1.243 122 H CB 1.057 30.760 29.762 -0.097 0.000 1.446 122 H HN 0.437 nan 8.280 nan 0.000 0.502 123 N N 4.521 123.267 118.700 0.077 0.000 2.645 123 N HA 0.197 4.956 4.740 0.032 0.000 0.233 123 N C -0.395 175.179 175.510 0.107 0.000 1.058 123 N CA -0.294 52.804 53.050 0.080 0.000 0.942 123 N CB 0.823 39.330 38.487 0.033 0.000 1.210 123 N HN 0.421 nan 8.380 nan 0.000 0.512 124 L N 1.215 122.532 121.223 0.157 0.000 2.265 124 L HA 0.395 4.754 4.340 0.032 0.000 0.289 124 L C 0.732 177.722 176.870 0.199 0.000 1.033 124 L CA -0.819 54.126 54.840 0.175 0.000 0.814 124 L CB 0.851 43.042 42.059 0.219 0.000 1.203 124 L HN 0.382 nan 8.230 nan 0.000 0.423 125 S N 2.580 118.341 115.700 0.102 0.000 2.593 125 S HA 0.630 5.119 4.470 0.032 0.000 0.269 125 S C -0.410 174.250 174.600 0.100 0.000 1.334 125 S CA -0.440 57.758 58.200 -0.003 0.000 1.015 125 S CB 0.953 64.118 63.200 -0.059 0.000 0.912 125 S HN 0.477 nan 8.310 nan 0.000 0.541 126 F N -1.566 118.384 119.950 -0.000 0.000 3.016 126 F HA 0.657 5.200 4.527 0.026 0.000 0.324 126 F C -1.440 174.341 175.800 -0.031 0.000 1.196 126 F CA -1.379 56.607 58.000 -0.023 0.000 0.929 126 F CB 1.136 40.118 39.000 -0.031 0.000 1.440 126 F HN 0.489 nan 8.300 nan 0.000 0.505 127 Q N 1.156 121.157 119.800 0.334 0.000 2.397 127 Q HA 0.223 4.582 4.340 0.032 0.000 0.260 127 Q C -1.839 174.314 176.000 0.255 0.000 1.002 127 Q CA -0.795 55.111 55.803 0.171 0.000 0.716 127 Q CB 1.894 30.663 28.738 0.053 0.000 1.258 127 Q HN 0.546 nan 8.270 nan 0.000 0.477 128 D N 2.340 122.929 120.400 0.316 0.000 2.412 128 D HA 0.064 4.723 4.640 0.032 0.000 0.257 128 D C -0.208 176.159 176.300 0.113 0.000 1.217 128 D CA 0.136 54.279 54.000 0.237 0.000 0.897 128 D CB 0.348 41.298 40.800 0.250 0.000 1.132 128 D HN 0.654 nan 8.370 nan 0.000 0.493 129 C N 2.239 121.587 119.300 0.079 0.000 3.680 129 C HA 0.732 5.211 4.460 0.032 0.000 0.341 129 C C 0.432 175.467 174.990 0.075 0.000 3.788 129 C CA -0.806 58.256 59.018 0.073 0.000 1.552 129 C CB 0.592 28.380 27.740 0.081 0.000 4.276 129 C HN 0.648 nan 8.230 nan 0.000 0.531 130 E N 0.708 120.964 120.200 0.092 0.000 2.284 130 E HA 0.584 4.953 4.350 0.032 0.000 0.255 130 E C -0.355 176.305 176.600 0.102 0.000 1.052 130 E CA -0.371 56.073 56.400 0.074 0.000 0.904 130 E CB 1.875 31.605 29.700 0.049 0.000 1.217 130 E HN 0.735 nan 8.360 nan 0.000 0.438 131 S N 0.063 115.796 115.700 0.055 0.000 2.645 131 S HA 0.310 4.799 4.470 0.032 0.000 0.266 131 S C -0.198 174.402 174.600 -0.000 0.000 1.258 131 S CA -0.527 57.700 58.200 0.045 0.000 0.990 131 S CB 0.412 63.620 63.200 0.013 0.000 0.967 131 S HN 0.336 nan 8.310 nan 0.000 0.556 132 L N 2.324 123.526 121.223 -0.036 0.000 2.321 132 L HA 0.324 4.683 4.340 0.032 0.000 0.272 132 L C 0.038 176.839 176.870 -0.115 0.000 1.050 132 L CA -0.261 54.513 54.840 -0.109 0.000 0.893 132 L CB 0.564 42.520 42.059 -0.172 0.000 1.272 132 L HN 0.589 nan 8.230 nan 0.000 0.435 133 Q N 2.171 121.865 119.800 -0.175 0.000 2.221 133 Q HA 0.812 5.171 4.340 0.032 0.000 0.242 133 Q C -0.427 175.305 176.000 -0.447 0.000 0.940 133 Q CA -0.565 55.082 55.803 -0.260 0.000 0.896 133 Q CB 2.476 31.095 28.738 -0.198 0.000 1.226 133 Q HN 0.674 nan 8.270 nan 0.000 0.463 134 A N 0.777 123.196 122.820 -0.669 0.000 2.566 134 A HA 0.414 4.753 4.320 0.032 0.000 0.297 134 A C -1.223 175.625 177.584 -1.228 0.000 1.059 134 A CA -0.654 50.819 52.037 -0.940 0.000 0.691 134 A CB 1.298 19.572 19.000 -1.210 0.000 1.282 134 A HN 0.423 nan 8.150 nan 0.000 0.401 135 V N 3.414 122.846 119.914 -0.803 0.000 2.397 135 V HA 0.384 4.523 4.120 0.032 0.000 0.262 135 V C -0.617 175.186 176.094 -0.484 0.000 1.047 135 V CA 0.669 62.635 62.300 -0.557 0.000 1.003 135 V CB -1.157 30.504 31.823 -0.271 0.000 1.037 135 V HN 0.585 nan 8.190 nan 0.000 0.480 136 F N 2.389 122.265 119.950 -0.123 0.000 2.631 136 F HA 0.739 5.284 4.527 0.029 0.000 0.350 136 F C 0.364 176.096 175.800 -0.113 0.000 1.080 136 F CA -1.809 56.124 58.000 -0.112 0.000 1.026 136 F CB 1.252 40.176 39.000 -0.127 0.000 1.347 136 F HN 0.295 nan 8.300 nan 0.000 0.501 137 D N -0.304 120.158 120.400 0.103 0.000 3.204 137 D HA 0.181 4.840 4.640 0.032 0.000 0.220 137 D C -2.365 173.887 176.300 -0.079 0.000 1.451 137 D CA -0.738 53.254 54.000 -0.013 0.000 1.183 137 D CB 0.520 41.304 40.800 -0.026 0.000 1.348 137 D HN 0.011 nan 8.370 nan 0.000 0.664 138 P HA -0.042 nan 4.420 nan 0.000 0.217 138 P C 1.289 178.424 177.300 -0.274 0.000 1.150 138 P CA 1.164 64.051 63.100 -0.356 0.000 0.832 138 P CB 0.341 31.661 31.700 -0.633 0.000 0.787 139 A N -0.746 121.962 122.820 -0.187 0.000 2.067 139 A HA -0.107 4.232 4.320 0.032 0.000 0.219 139 A C 2.332 179.865 177.584 -0.084 0.000 1.158 139 A CA 1.842 53.810 52.037 -0.116 0.000 0.661 139 A CB -1.276 17.669 19.000 -0.091 0.000 0.801 139 A HN 0.232 nan 8.150 nan 0.000 0.452 140 S N -1.998 113.652 115.700 -0.084 0.000 2.575 140 S HA 0.029 4.518 4.470 0.032 0.000 0.215 140 S C 0.494 175.046 174.600 -0.079 0.000 0.966 140 S CA -0.108 58.049 58.200 -0.072 0.000 0.911 140 S CB -0.780 62.384 63.200 -0.059 0.000 0.780 140 S HN 0.496 nan 8.310 nan 0.000 0.514 141 C N 3.598 122.851 119.300 -0.079 0.000 2.540 141 C HA 0.400 4.879 4.460 0.032 0.000 0.377 141 C C -0.853 174.053 174.990 -0.141 0.000 1.274 141 C CA -1.780 57.190 59.018 -0.079 0.000 1.718 141 C CB 0.373 28.100 27.740 -0.022 0.000 2.391 141 C HN 0.457 nan 8.230 nan 0.000 0.565 142 P HA -0.123 nan 4.420 nan 0.000 0.213 142 P C 0.166 177.163 177.300 -0.504 0.000 1.176 142 P CA 1.534 64.391 63.100 -0.405 0.000 0.919 142 P CB -0.093 31.250 31.700 -0.594 0.000 0.791 143 H N -0.945 117.865 119.070 -0.433 0.000 2.551 143 H HA 0.492 5.067 4.556 0.031 0.000 0.358 143 H C 0.377 175.351 175.328 -0.591 0.000 1.151 143 H CA 0.133 55.771 56.048 -0.683 0.000 1.374 143 H CB 0.835 29.715 29.762 -1.471 0.000 1.473 143 H HN 0.091 nan 8.280 nan 0.000 0.574 144 M N 2.267 121.691 119.600 -0.292 0.000 2.471 144 M HA 0.356 4.855 4.480 0.032 0.000 0.284 144 M C -2.187 174.055 176.300 -0.097 0.000 1.203 144 M CA -0.929 54.239 55.300 -0.221 0.000 0.915 144 M CB 2.291 34.800 32.600 -0.151 0.000 1.734 144 M HN 0.521 nan 8.290 nan 0.000 0.485 145 L N 1.003 122.171 121.223 -0.091 0.000 2.556 145 L HA 0.788 5.147 4.340 0.032 0.000 0.257 145 L C -1.531 175.395 176.870 0.093 0.000 0.955 145 L CA -0.625 54.242 54.840 0.045 0.000 0.850 145 L CB 2.047 44.166 42.059 0.100 0.000 1.398 145 L HN 0.872 nan 8.230 nan 0.000 0.412 146 R N 2.105 122.729 120.500 0.206 0.000 2.538 146 R HA 0.987 5.346 4.340 0.032 0.000 0.292 146 R C -1.776 174.645 176.300 0.201 0.000 1.008 146 R CA -0.014 56.187 56.100 0.169 0.000 0.896 146 R CB 2.022 32.380 30.300 0.095 0.000 1.187 146 R HN 1.332 nan 8.270 nan 0.000 0.440 147 A N 4.683 127.555 122.820 0.086 0.000 2.612 147 A HA 0.604 4.942 4.320 0.032 0.000 0.293 147 A C -2.919 174.621 177.584 -0.074 0.000 1.075 147 A CA -1.633 50.348 52.037 -0.093 0.000 0.680 147 A CB 1.840 20.531 19.000 -0.515 0.000 1.279 147 A HN 0.549 nan 8.150 nan 0.000 0.411 148 P HA 0.228 nan 4.420 nan 0.000 0.265 148 P C 0.971 178.231 177.300 -0.067 0.000 1.193 148 P CA 0.854 63.914 63.100 -0.067 0.000 0.765 148 P CB 0.870 32.526 31.700 -0.074 0.000 0.823 149 A N 5.036 127.829 122.820 -0.045 0.000 1.908 149 A HA -0.249 4.090 4.320 0.032 0.000 0.218 149 A C 2.033 179.579 177.584 -0.063 0.000 1.181 149 A CA 1.364 53.370 52.037 -0.051 0.000 0.627 149 A CB -0.728 18.234 19.000 -0.063 0.000 0.818 149 A HN 0.401 nan 8.150 nan 0.000 0.445 150 R N -0.383 120.079 120.500 -0.063 0.000 2.117 150 R HA -0.126 4.233 4.340 0.032 0.000 0.243 150 R C 2.081 178.348 176.300 -0.055 0.000 1.143 150 R CA 1.505 57.570 56.100 -0.058 0.000 0.968 150 R CB -1.408 28.859 30.300 -0.054 0.000 0.863 150 R HN 0.462 nan 8.270 nan 0.000 0.444 151 V N 1.536 121.405 119.914 -0.075 0.000 2.307 151 V HA -0.192 3.947 4.120 0.032 0.000 0.245 151 V C 2.534 178.595 176.094 -0.055 0.000 1.045 151 V CA 1.496 63.741 62.300 -0.092 0.000 1.024 151 V CB -0.476 31.236 31.823 -0.185 0.000 0.651 151 V HN 0.186 nan 8.190 nan 0.000 0.449 152 L N 0.469 121.671 121.223 -0.034 0.000 2.083 152 L HA -0.083 4.276 4.340 0.032 0.000 0.209 152 L C 2.618 179.540 176.870 0.086 0.000 1.083 152 L CA 1.616 56.501 54.840 0.076 0.000 0.752 152 L CB -1.105 41.046 42.059 0.154 0.000 0.899 152 L HN 0.481 nan 8.230 nan 0.000 0.433 153 G N -0.308 108.497 108.800 0.008 0.000 2.432 153 G HA2 -0.220 3.759 3.960 0.032 0.000 0.219 153 G HA3 -0.220 3.759 3.960 0.032 0.000 0.219 153 G C 1.423 176.340 174.900 0.028 0.000 1.135 153 G CA 0.495 45.593 45.100 -0.004 0.000 0.767 153 G HN 0.441 nan 8.290 nan 0.000 0.550 154 E N 0.357 120.568 120.200 0.018 0.000 2.216 154 E HA 0.138 4.507 4.350 0.032 0.000 0.192 154 E C 2.727 179.352 176.600 0.042 0.000 0.988 154 E CA 0.470 56.880 56.400 0.016 0.000 0.834 154 E CB -0.028 29.669 29.700 -0.004 0.000 0.772 154 E HN 0.415 nan 8.360 nan 0.000 0.479 155 A N 1.145 124.016 122.820 0.085 0.000 2.119 155 A HA -0.066 4.273 4.320 0.032 0.000 0.217 155 A C 2.291 180.013 177.584 0.229 0.000 1.153 155 A CA 1.042 53.161 52.037 0.136 0.000 0.692 155 A CB -0.223 18.887 19.000 0.183 0.000 0.799 155 A HN 0.227 nan 8.150 nan 0.000 0.458 156 V N -3.432 116.640 119.914 0.264 0.000 3.660 156 V HA 0.191 4.330 4.120 0.032 0.000 0.276 156 V C 1.820 178.092 176.094 0.297 0.000 1.317 156 V CA 0.462 63.037 62.300 0.459 0.000 1.097 156 V CB -0.659 31.387 31.823 0.372 0.000 0.863 156 V HN 0.363 nan 8.190 nan 0.000 0.438 157 L N 0.468 121.756 121.223 0.108 0.000 2.012 157 L HA -0.051 4.308 4.340 0.032 0.000 0.210 157 L C 0.254 177.110 176.870 -0.024 0.000 1.073 157 L CA 1.992 56.856 54.840 0.040 0.000 0.748 157 L CB -2.010 40.052 42.059 0.005 0.000 0.891 157 L HN 0.370 nan 8.230 nan 0.000 0.431 158 P HA -0.148 nan 4.420 nan 0.000 0.223 158 P C 0.129 177.258 177.300 -0.284 0.000 1.144 158 P CA 1.022 63.954 63.100 -0.280 0.000 0.783 158 P CB -0.064 31.359 31.700 -0.463 0.000 0.771 159 F N -0.599 119.370 119.950 0.032 0.000 2.389 159 F HA 0.254 4.800 4.527 0.032 0.000 0.337 159 F C 1.463 177.283 175.800 0.033 0.000 1.112 159 F CA -0.801 57.220 58.000 0.034 0.000 1.192 159 F CB 0.119 39.139 39.000 0.032 0.000 1.185 159 F HN -0.319 nan 8.300 nan 0.000 0.552 160 S N 2.848 118.690 115.700 0.236 0.000 2.568 160 S HA 0.125 4.614 4.470 0.032 0.000 0.282 160 S C -1.520 173.157 174.600 0.128 0.000 1.338 160 S CA -1.076 57.209 58.200 0.143 0.000 1.045 160 S CB 0.745 64.019 63.200 0.125 0.000 0.873 160 S HN 0.380 nan 8.310 nan 0.000 0.516 161 P HA 0.051 nan 4.420 nan 0.000 0.222 161 P C 0.685 178.024 177.300 0.064 0.000 1.147 161 P CA 1.039 64.182 63.100 0.073 0.000 0.790 161 P CB 0.022 31.755 31.700 0.055 0.000 0.780 162 A N -1.227 121.632 122.820 0.066 0.000 2.275 162 A HA 0.097 4.436 4.320 0.032 0.000 0.212 162 A C 0.796 178.412 177.584 0.053 0.000 1.201 162 A CA -0.191 51.880 52.037 0.057 0.000 0.843 162 A CB -0.941 18.093 19.000 0.057 0.000 0.873 162 A HN 0.132 nan 8.150 nan 0.000 0.492 163 L N 0.430 121.687 121.223 0.057 0.000 2.584 163 L HA 0.313 4.672 4.340 0.032 0.000 0.272 163 L C 1.221 178.078 176.870 -0.021 0.000 1.195 163 L CA 0.489 55.340 54.840 0.018 0.000 0.920 163 L CB 0.372 42.438 42.059 0.012 0.000 1.173 163 L HN 0.227 nan 8.230 nan 0.000 0.489 164 A N 4.650 127.450 122.820 -0.034 0.000 1.861 164 A HA 0.134 4.472 4.320 0.032 0.000 0.212 164 A C 0.658 178.194 177.584 -0.081 0.000 1.199 164 A CA 0.563 52.582 52.037 -0.029 0.000 0.613 164 A CB -0.192 18.806 19.000 -0.003 0.000 0.846 164 A HN 0.762 nan 8.150 nan 0.000 0.446 165 E N -1.035 119.084 120.200 -0.135 0.000 2.212 165 E HA 0.541 4.910 4.350 0.032 0.000 0.268 165 E C -1.729 174.670 176.600 -0.334 0.000 0.902 165 E CA -0.541 55.720 56.400 -0.231 0.000 0.779 165 E CB 2.571 32.126 29.700 -0.243 0.000 1.172 165 E HN 0.124 nan 8.360 nan 0.000 0.409 166 V N 1.955 121.547 119.914 -0.536 0.000 2.841 166 V HA 0.499 4.638 4.120 0.032 0.000 0.310 166 V C -0.866 174.757 176.094 -0.786 0.000 1.090 166 V CA -0.412 61.502 62.300 -0.644 0.000 0.930 166 V CB 2.222 33.565 31.823 -0.800 0.000 1.014 166 V HN 0.840 nan 8.190 nan 0.000 0.425 167 T N 4.936 119.195 114.554 -0.491 0.000 2.767 167 T HA 0.599 4.968 4.350 0.032 0.000 0.284 167 T C -0.757 173.734 174.700 -0.347 0.000 0.973 167 T CA -0.484 61.369 62.100 -0.412 0.000 0.996 167 T CB 1.110 69.882 68.868 -0.160 0.000 0.927 167 T HN 0.785 nan 8.240 nan 0.000 0.456 168 L N 4.621 125.628 121.223 -0.360 0.000 2.257 168 L HA 0.805 5.164 4.340 0.032 0.000 0.290 168 L C 0.169 176.872 176.870 -0.278 0.000 1.044 168 L CA 0.172 54.864 54.840 -0.248 0.000 0.810 168 L CB 0.467 42.422 42.059 -0.174 0.000 1.193 168 L HN 1.001 nan 8.230 nan 0.000 0.425 169 G N 5.268 113.962 108.800 -0.178 0.000 2.730 169 G HA2 0.639 4.618 3.960 0.032 0.000 0.289 169 G HA3 0.639 4.618 3.960 0.032 0.000 0.289 169 G C -1.387 173.461 174.900 -0.088 0.000 1.341 169 G CA -0.626 44.394 45.100 -0.134 0.000 0.932 169 G HN 0.376 nan 8.290 nan 0.000 0.481 170 I N 1.765 122.304 120.570 -0.051 0.000 2.437 170 I HA 0.344 4.533 4.170 0.032 0.000 0.279 170 I C 0.953 177.059 176.117 -0.019 0.000 1.028 170 I CA -0.695 60.587 61.300 -0.031 0.000 1.142 170 I CB 0.460 38.458 38.000 -0.004 0.000 1.266 170 I HN 0.536 nan 8.210 nan 0.000 0.461 171 G N 5.025 113.815 108.800 -0.016 0.000 2.539 171 G HA2 0.283 4.262 3.960 0.032 0.000 0.258 171 G HA3 0.283 4.262 3.960 0.032 0.000 0.258 171 G C 0.108 175.006 174.900 -0.004 0.000 1.202 171 G CA -0.636 44.461 45.100 -0.006 0.000 0.851 171 G HN 0.593 nan 8.290 nan 0.000 0.556 172 R N 0.084 120.584 120.500 0.000 0.000 2.458 172 R HA 0.372 4.731 4.340 0.032 0.000 0.303 172 R C 1.077 177.378 176.300 0.002 0.000 1.013 172 R CA 1.368 57.469 56.100 0.002 0.000 1.026 172 R CB -0.053 30.250 30.300 0.004 0.000 0.948 172 R HN 1.055 nan 8.270 nan 0.000 0.417 173 G N 3.677 112.477 108.800 0.000 0.000 2.155 173 G HA2 -0.190 3.789 3.960 0.032 0.000 0.130 173 G HA3 -0.190 3.789 3.960 0.032 0.000 0.130 173 G C -0.177 174.721 174.900 -0.002 0.000 1.027 173 G CA -0.252 44.849 45.100 0.002 0.000 0.705 173 G HN 0.755 nan 8.290 nan 0.000 0.496 174 R N -0.512 119.982 120.500 -0.011 0.000 3.146 174 R HA -0.206 4.152 4.340 0.032 0.000 0.250 174 R C 0.425 176.703 176.300 -0.037 0.000 0.912 174 R CA 1.589 57.673 56.100 -0.026 0.000 0.633 174 R CB -1.351 28.938 30.300 -0.018 0.000 1.180 174 R HN 0.996 nan 8.270 nan 0.000 0.464 175 R N -1.516 118.960 120.500 -0.041 0.000 2.548 175 R HA 0.469 4.828 4.340 0.032 0.000 0.280 175 R C -0.168 176.101 176.300 -0.051 0.000 1.061 175 R CA -0.967 55.112 56.100 -0.036 0.000 0.915 175 R CB 1.477 31.783 30.300 0.011 0.000 1.210 175 R HN 0.046 nan 8.270 nan 0.000 0.442 176 V N 1.240 121.106 119.914 -0.080 0.000 2.775 176 V HA 0.583 4.722 4.120 0.032 0.000 0.299 176 V C -0.041 176.076 176.094 0.038 0.000 1.062 176 V CA -0.320 61.946 62.300 -0.057 0.000 1.063 176 V CB 0.724 32.492 31.823 -0.092 0.000 0.994 176 V HN 0.777 nan 8.190 nan 0.000 0.483 177 I N 4.684 125.269 120.570 0.025 0.000 2.500 177 I HA 0.392 4.581 4.170 0.032 0.000 0.286 177 I C -0.714 175.438 176.117 0.059 0.000 1.063 177 I CA -0.409 60.922 61.300 0.053 0.000 1.062 177 I CB 1.944 39.963 38.000 0.031 0.000 1.223 177 I HN 0.525 nan 8.210 nan 0.000 0.435 178 L N 6.454 127.763 121.223 0.142 0.000 2.264 178 L HA 0.553 4.912 4.340 0.032 0.000 0.289 178 L C 0.020 177.070 176.870 0.300 0.000 1.044 178 L CA -0.310 54.639 54.840 0.181 0.000 0.807 178 L CB 1.133 43.400 42.059 0.346 0.000 1.192 178 L HN 0.543 nan 8.230 nan 0.000 0.425 179 R N 1.730 122.292 120.500 0.104 0.000 2.599 179 R HA 0.440 4.799 4.340 0.032 0.000 0.295 179 R C -0.638 175.677 176.300 0.026 0.000 0.963 179 R CA -0.494 55.693 56.100 0.145 0.000 0.883 179 R CB 1.843 32.186 30.300 0.072 0.000 1.171 179 R HN 0.604 nan 8.270 nan 0.000 0.450 180 S N 2.668 118.466 115.700 0.165 0.000 2.549 180 S HA 0.027 4.516 4.470 0.032 0.000 0.286 180 S C -0.940 173.600 174.600 -0.100 0.000 1.314 180 S CA 0.013 58.209 58.200 -0.006 0.000 1.062 180 S CB 0.326 63.668 63.200 0.236 0.000 0.865 180 S HN 0.438 nan 8.310 nan 0.000 0.498 181 Y N 2.417 122.454 120.300 -0.439 0.000 2.377 181 Y HA 0.505 5.073 4.550 0.031 0.000 0.339 181 Y C -0.290 175.234 175.900 -0.628 0.000 1.011 181 Y CA -0.544 57.334 58.100 -0.370 0.000 1.093 181 Y CB 1.028 39.316 38.460 -0.286 0.000 1.201 181 Y HN 0.777 nan 8.280 nan 0.000 0.455 182 H N 2.084 120.867 119.070 -0.479 0.000 2.930 182 H HA 0.392 4.967 4.556 0.032 0.000 0.371 182 H C -0.987 174.129 175.328 -0.355 0.000 1.169 182 H CA -1.034 54.868 56.048 -0.244 0.000 1.157 182 H CB 1.782 31.454 29.762 -0.149 0.000 1.789 182 H HN 0.624 nan 8.280 nan 0.000 0.547 190 A N 2.287 125.092 122.820 -0.025 0.000 3.037 190 A HA 0.486 4.825 4.320 0.032 0.000 0.272 190 A C 0.745 178.299 177.584 -0.049 0.000 1.723 190 A CA -0.414 51.604 52.037 -0.030 0.000 1.413 190 A CB -0.147 18.840 19.000 -0.022 0.000 1.112 190 A HN 0.374 nan 8.150 nan 0.000 0.606 191 K N 0.868 121.233 120.400 -0.057 0.000 2.469 191 K HA 0.326 4.665 4.320 0.032 0.000 0.274 191 K C 0.441 176.970 176.600 -0.119 0.000 0.983 191 K CA 0.402 56.638 56.287 -0.086 0.000 0.974 191 K CB 0.665 33.121 32.500 -0.073 0.000 0.913 191 K HN 0.553 nan 8.250 nan 0.000 0.493 192 A N 2.631 125.328 122.820 -0.206 0.000 2.294 192 A HA 0.494 4.833 4.320 0.032 0.000 0.330 192 A C -0.119 177.299 177.584 -0.276 0.000 1.133 192 A CA -0.772 51.093 52.037 -0.288 0.000 0.836 192 A CB 0.804 19.481 19.000 -0.538 0.000 1.190 192 A HN 0.815 nan 8.150 nan 0.000 0.492 193 M N 2.245 121.738 119.600 -0.178 0.000 2.188 193 M HA 0.369 4.867 4.480 0.032 0.000 0.354 193 M C -1.301 174.982 176.300 -0.028 0.000 1.342 193 M CA -0.035 55.217 55.300 -0.080 0.000 1.117 193 M CB 0.279 32.867 32.600 -0.020 0.000 1.670 193 M HN 0.346 nan 8.290 nan 0.000 0.466 194 V N 5.563 125.486 119.914 0.016 0.000 2.318 194 V HA 0.257 4.396 4.120 0.032 0.000 0.271 194 V C 0.071 176.240 176.094 0.125 0.000 1.030 194 V CA -0.492 61.885 62.300 0.128 0.000 0.844 194 V CB 0.936 32.810 31.823 0.085 0.000 1.015 194 V HN 0.885 nan 8.190 nan 0.000 0.460 195 T N 5.019 119.692 114.554 0.198 0.000 2.856 195 T HA 0.417 4.786 4.350 0.032 0.000 0.292 195 T C -0.150 174.650 174.700 0.166 0.000 0.980 195 T CA -0.263 61.902 62.100 0.108 0.000 1.091 195 T CB 1.068 69.952 68.868 0.026 0.000 0.936 195 T HN 0.815 nan 8.240 nan 0.000 0.503 196 E N 3.050 123.264 120.200 0.024 0.000 2.283 196 E HA 0.441 4.810 4.350 0.032 0.000 0.258 196 E C -1.116 175.473 176.600 -0.019 0.000 0.893 196 E CA -0.788 55.655 56.400 0.070 0.000 0.798 196 E CB 1.000 30.740 29.700 0.067 0.000 1.242 196 E HN 0.460 nan 8.360 nan 0.000 0.414 197 M N 5.289 124.892 119.600 0.005 0.000 2.209 197 M HA 0.391 4.890 4.480 0.032 0.000 0.355 197 M C -1.630 174.708 176.300 0.064 0.000 1.171 197 M CA -0.469 54.822 55.300 -0.015 0.000 1.069 197 M CB 1.227 33.802 32.600 -0.043 0.000 1.622 197 M HN 0.595 nan 8.290 nan 0.000 0.459 198 C N 7.323 126.650 119.300 0.046 0.000 2.369 198 C HA 0.762 5.241 4.460 0.032 0.000 0.322 198 C C -1.210 173.829 174.990 0.082 0.000 1.258 198 C CA -0.839 58.216 59.018 0.063 0.000 1.487 198 C CB -0.291 27.473 27.740 0.041 0.000 2.165 198 C HN 0.960 nan 8.230 nan 0.000 0.483 199 L N 5.534 126.833 121.223 0.127 0.000 2.346 199 L HA 0.649 5.008 4.340 0.032 0.000 0.274 199 L C 1.034 178.008 176.870 0.174 0.000 1.007 199 L CA -0.305 54.641 54.840 0.176 0.000 0.818 199 L CB 1.730 43.970 42.059 0.302 0.000 1.284 199 L HN 0.875 nan 8.230 nan 0.000 0.424 200 G N -0.005 108.890 108.800 0.158 0.000 2.599 200 G HA2 0.103 4.082 3.960 0.032 0.000 0.264 200 G HA3 0.103 4.082 3.960 0.032 0.000 0.264 200 G C 0.491 175.509 174.900 0.196 0.000 1.200 200 G CA -0.255 44.923 45.100 0.130 0.000 0.896 200 G HN 0.852 nan 8.290 nan 0.000 0.536 201 E N -0.382 119.890 120.200 0.120 0.000 2.204 201 E HA -0.116 4.253 4.350 0.032 0.000 0.194 201 E C 1.888 178.601 176.600 0.189 0.000 0.989 201 E CA 0.987 57.459 56.400 0.121 0.000 0.824 201 E CB 0.048 29.775 29.700 0.045 0.000 0.756 201 E HN 0.713 nan 8.360 nan 0.000 0.477 202 E N 0.273 120.558 120.200 0.142 0.000 2.338 202 E HA -0.142 4.227 4.350 0.032 0.000 0.197 202 E C 1.045 177.715 176.600 0.118 0.000 1.007 202 E CA 0.707 57.173 56.400 0.111 0.000 0.849 202 E CB 0.112 29.854 29.700 0.070 0.000 0.774 202 E HN 0.273 nan 8.360 nan 0.000 0.506 203 D N -0.363 120.136 120.400 0.165 0.000 2.347 203 D HA 0.001 4.660 4.640 0.032 0.000 0.215 203 D C -0.129 176.127 176.300 -0.075 0.000 0.976 203 D CA 0.649 54.676 54.000 0.044 0.000 0.884 203 D CB 0.071 40.884 40.800 0.021 0.000 0.915 203 D HN 0.041 nan 8.370 nan 0.000 0.526 204 F N 0.203 120.172 119.950 0.032 0.000 2.458 204 F HA 0.269 4.815 4.527 0.031 0.000 0.330 204 F C 1.604 177.421 175.800 0.027 0.000 1.082 204 F CA -0.747 57.273 58.000 0.034 0.000 0.995 204 F CB 1.542 40.565 39.000 0.039 0.000 1.170 204 F HN -0.365 nan 8.300 nan 0.000 0.478 205 Q N 0.448 120.355 119.800 0.179 0.000 2.424 205 Q HA 0.055 4.414 4.340 0.032 0.000 0.204 205 Q C -0.166 175.909 176.000 0.125 0.000 0.933 205 Q CA 0.425 56.296 55.803 0.114 0.000 0.929 205 Q CB 0.699 29.478 28.738 0.069 0.000 1.037 205 Q HN 0.574 nan 8.270 nan 0.000 0.511 206 Q N 0.384 120.292 119.800 0.181 0.000 2.468 206 Q HA 0.370 4.729 4.340 0.032 0.000 0.263 206 Q C -2.295 173.765 176.000 0.100 0.000 0.979 206 Q CA -0.488 55.384 55.803 0.115 0.000 0.932 206 Q CB 1.535 30.320 28.738 0.079 0.000 1.462 206 Q HN 0.128 nan 8.270 nan 0.000 0.403 207 L N 3.688 124.922 121.223 0.018 0.000 2.529 207 L HA 0.388 4.747 4.340 0.032 0.000 0.258 207 L C -1.630 175.214 176.870 -0.044 0.000 1.032 207 L CA 0.351 55.150 54.840 -0.068 0.000 0.899 207 L CB 1.574 43.539 42.059 -0.156 0.000 1.174 207 L HN 0.677 nan 8.230 nan 0.000 0.458 208 Q N 4.066 123.843 119.800 -0.038 0.000 2.706 208 Q HA 0.799 5.158 4.340 0.032 0.000 0.250 208 Q C -0.612 175.368 176.000 -0.033 0.000 1.120 208 Q CA -0.269 55.512 55.803 -0.037 0.000 0.972 208 Q CB 1.539 30.250 28.738 -0.044 0.000 1.173 208 Q HN 0.676 nan 8.270 nan 0.000 0.522 209 A N 1.444 124.273 122.820 0.014 0.000 2.515 209 A HA 0.517 4.856 4.320 0.032 0.000 0.298 209 A C -0.885 176.777 177.584 0.129 0.000 1.059 209 A CA -0.816 51.292 52.037 0.118 0.000 0.698 209 A CB 1.490 20.563 19.000 0.121 0.000 1.289 209 A HN 0.307 nan 8.150 nan 0.000 0.404 210 Q N 1.474 121.423 119.800 0.250 0.000 2.304 210 Q HA 0.187 4.546 4.340 0.032 0.000 0.260 210 Q C -0.383 175.654 176.000 0.062 0.000 0.965 210 Q CA 0.170 56.058 55.803 0.141 0.000 0.898 210 Q CB 0.943 29.811 28.738 0.217 0.000 1.196 210 Q HN 0.756 nan 8.270 nan 0.000 0.402 211 E N 0.184 120.406 120.200 0.037 0.000 2.415 211 E HA 0.214 4.583 4.350 0.032 0.000 0.263 211 E C 0.700 177.309 176.600 0.016 0.000 0.995 211 E CA 0.680 57.090 56.400 0.017 0.000 0.915 211 E CB 0.326 30.033 29.700 0.011 0.000 0.951 211 E HN 0.906 nan 8.360 nan 0.000 0.449 212 G N 1.940 110.743 108.800 0.004 0.000 2.284 212 G HA2 -0.269 3.710 3.960 0.032 0.000 0.216 212 G HA3 -0.269 3.710 3.960 0.032 0.000 0.216 212 G C 0.298 175.196 174.900 -0.003 0.000 1.009 212 G CA -0.108 44.995 45.100 0.005 0.000 0.625 212 G HN 0.443 nan 8.290 nan 0.000 0.501 213 V N 1.731 121.633 119.914 -0.020 0.000 2.572 213 V HA 0.613 4.752 4.120 0.032 0.000 0.291 213 V C 0.664 176.734 176.094 -0.042 0.000 1.039 213 V CA 0.649 62.920 62.300 -0.048 0.000 1.055 213 V CB 1.051 32.738 31.823 -0.228 0.000 0.969 213 V HN 1.625 nan 8.190 nan 0.000 0.482 214 A N 6.298 129.100 122.820 -0.030 0.000 2.517 214 A HA 0.864 5.203 4.320 0.032 0.000 0.297 214 A C -0.873 176.675 177.584 -0.061 0.000 1.050 214 A CA -0.603 51.388 52.037 -0.078 0.000 0.694 214 A CB 1.495 20.456 19.000 -0.065 0.000 1.277 214 A HN 0.979 nan 8.150 nan 0.000 0.400 215 I N -1.334 119.164 120.570 -0.121 0.000 2.957 215 I HA 0.922 5.111 4.170 0.032 0.000 0.310 215 I C -0.646 175.381 176.117 -0.150 0.000 1.063 215 I CA -0.702 60.562 61.300 -0.060 0.000 1.033 215 I CB 2.561 40.582 38.000 0.035 0.000 1.230 215 I HN 0.378 nan 8.210 nan 0.000 0.447 216 T N 4.144 118.602 114.554 -0.161 0.000 2.841 216 T HA 0.689 5.058 4.350 0.032 0.000 0.285 216 T C -0.767 173.788 174.700 -0.243 0.000 0.991 216 T CA -0.321 61.547 62.100 -0.386 0.000 0.966 216 T CB 1.076 69.615 68.868 -0.548 0.000 0.962 216 T HN 0.569 nan 8.240 nan 0.000 0.438 217 F N -0.597 119.232 119.950 -0.201 0.000 2.790 217 F HA 0.794 5.338 4.527 0.029 0.000 0.337 217 F C -0.213 175.511 175.800 -0.126 0.000 1.163 217 F CA -1.839 56.088 58.000 -0.122 0.000 0.997 217 F CB 0.288 39.273 39.000 -0.026 0.000 1.437 217 F HN 0.530 nan 8.300 nan 0.000 0.512 218 C N 2.744 122.202 119.300 0.263 0.000 2.499 218 C HA 0.373 4.851 4.460 0.032 0.000 0.386 218 C C 1.546 176.666 174.990 0.216 0.000 1.293 218 C CA -0.418 58.683 59.018 0.139 0.000 1.884 218 C CB -0.791 27.023 27.740 0.124 0.000 2.509 218 C HN 0.900 nan 8.230 nan 0.000 0.566 219 L N 4.678 125.944 121.223 0.072 0.000 2.127 219 L HA 0.020 4.379 4.340 0.032 0.000 0.203 219 L C 2.521 179.465 176.870 0.124 0.000 1.080 219 L CA 1.201 56.105 54.840 0.107 0.000 0.768 219 L CB -0.286 41.742 42.059 -0.052 0.000 0.924 219 L HN 0.798 nan 8.230 nan 0.000 0.444 220 K N -0.090 120.351 120.400 0.069 0.000 2.152 220 K HA -0.226 4.112 4.320 0.032 0.000 0.206 220 K C 1.784 178.415 176.600 0.053 0.000 1.048 220 K CA 1.689 58.009 56.287 0.055 0.000 0.933 220 K CB -0.071 32.458 32.500 0.048 0.000 0.721 220 K HN 0.474 nan 8.250 nan 0.000 0.447 221 E N -0.007 120.241 120.200 0.079 0.000 2.076 221 E HA -0.120 4.249 4.350 0.032 0.000 0.190 221 E C 1.773 178.364 176.600 -0.016 0.000 0.979 221 E CA 0.532 56.976 56.400 0.074 0.000 0.807 221 E CB -0.114 29.659 29.700 0.121 0.000 0.761 221 E HN 0.195 nan 8.360 nan 0.000 0.454 222 F N 2.372 122.214 119.950 -0.180 0.000 2.161 222 F HA -0.137 4.408 4.527 0.030 0.000 0.300 222 F C 2.033 177.645 175.800 -0.314 0.000 1.089 222 F CA 1.397 59.164 58.000 -0.388 0.000 1.282 222 F CB 0.033 38.868 39.000 -0.275 0.000 1.010 222 F HN -0.197 nan 8.300 nan 0.000 0.485 223 R N -0.129 120.218 120.500 -0.255 0.000 2.096 223 R HA -0.100 4.259 4.340 0.032 0.000 0.235 223 R C 2.602 178.731 176.300 -0.284 0.000 1.127 223 R CA 1.045 56.973 56.100 -0.287 0.000 0.968 223 R CB -1.221 29.025 30.300 -0.090 0.000 0.861 223 R HN 0.473 nan 8.270 nan 0.000 0.440 224 G N 1.539 110.212 108.800 -0.213 0.000 2.469 224 G HA2 -0.285 3.694 3.960 0.032 0.000 0.219 224 G HA3 -0.285 3.694 3.960 0.032 0.000 0.219 224 G C 1.320 176.072 174.900 -0.246 0.000 1.150 224 G CA 0.724 45.744 45.100 -0.133 0.000 0.763 224 G HN 0.233 nan 8.290 nan 0.000 0.561 225 L N 0.051 120.874 121.223 -0.667 0.000 2.095 225 L HA 0.291 4.650 4.340 0.032 0.000 0.204 225 L C 2.515 179.144 176.870 -0.401 0.000 1.080 225 L CA 1.187 55.554 54.840 -0.790 0.000 0.759 225 L CB -0.495 40.617 42.059 -1.579 0.000 0.914 225 L HN 0.204 nan 8.230 nan 0.000 0.439 226 L N -0.551 120.328 121.223 -0.574 0.000 2.083 226 L HA -0.208 4.151 4.340 0.032 0.000 0.209 226 L C 2.611 179.350 176.870 -0.219 0.000 1.083 226 L CA 1.583 56.149 54.840 -0.458 0.000 0.752 226 L CB -0.294 41.361 42.059 -0.674 0.000 0.899 226 L HN 0.623 nan 8.230 nan 0.000 0.433 227 S N -1.079 114.524 115.700 -0.162 0.000 2.402 227 S HA -0.235 4.253 4.470 0.032 0.000 0.229 227 S C 1.836 176.437 174.600 0.002 0.000 1.021 227 S CA 0.964 59.123 58.200 -0.069 0.000 0.974 227 S CB -0.747 62.428 63.200 -0.042 0.000 0.800 227 S HN 0.496 nan 8.310 nan 0.000 0.484 228 F N 2.514 122.410 119.950 -0.090 0.000 2.335 228 F HA 0.411 4.959 4.527 0.034 0.000 0.296 228 F C 2.363 178.152 175.800 -0.018 0.000 1.091 228 F CA 0.475 58.458 58.000 -0.029 0.000 1.399 228 F CB -0.536 38.491 39.000 0.046 0.000 1.067 228 F HN 0.271 nan 8.300 nan 0.000 0.520 229 A N -0.205 122.603 122.820 -0.020 0.000 2.016 229 A HA -0.057 4.281 4.320 0.032 0.000 0.217 229 A C 2.093 179.592 177.584 -0.142 0.000 1.162 229 A CA 1.327 53.310 52.037 -0.089 0.000 0.662 229 A CB -0.588 18.402 19.000 -0.017 0.000 0.812 229 A HN 0.501 nan 8.150 nan 0.000 0.450 230 E N 0.254 120.374 120.200 -0.133 0.000 2.033 230 E HA -0.123 4.245 4.350 0.032 0.000 0.189 230 E C 2.335 178.856 176.600 -0.132 0.000 0.979 230 E CA 1.304 57.635 56.400 -0.115 0.000 0.802 230 E CB -0.161 29.482 29.700 -0.095 0.000 0.763 230 E HN 0.747 nan 8.360 nan 0.000 0.449 231 S N 0.727 116.331 115.700 -0.160 0.000 2.442 231 S HA -0.077 4.412 4.470 0.032 0.000 0.236 231 S C 1.910 176.397 174.600 -0.188 0.000 1.007 231 S CA 0.941 59.046 58.200 -0.158 0.000 0.965 231 S CB 0.015 63.122 63.200 -0.156 0.000 0.773 231 S HN 0.245 nan 8.310 nan 0.000 0.504 232 A N 1.219 123.882 122.820 -0.262 0.000 2.308 232 A HA 0.339 4.678 4.320 0.032 0.000 0.217 232 A C 0.855 178.355 177.584 -0.140 0.000 1.216 232 A CA 0.179 52.075 52.037 -0.236 0.000 0.864 232 A CB -0.536 18.241 19.000 -0.370 0.000 0.902 232 A HN 0.502 nan 8.150 nan 0.000 0.499 233 N N -0.387 118.242 118.700 -0.119 0.000 2.696 233 N HA -0.139 4.620 4.740 0.032 0.000 0.256 233 N C -0.716 174.758 175.510 -0.061 0.000 1.031 233 N CA 0.831 53.834 53.050 -0.078 0.000 0.730 233 N CB -1.681 36.770 38.487 -0.060 0.000 0.894 233 N HN 0.501 nan 8.380 nan 0.000 0.544 234 L N 0.306 121.492 121.223 -0.062 0.000 2.279 234 L HA 0.541 4.900 4.340 0.032 0.000 0.262 234 L C 0.294 177.155 176.870 -0.014 0.000 1.019 234 L CA -1.143 53.679 54.840 -0.030 0.000 0.823 234 L CB 1.185 43.231 42.059 -0.021 0.000 1.358 234 L HN 0.025 nan 8.230 nan 0.000 0.432 235 N N 1.630 120.335 118.700 0.009 0.000 2.456 235 N HA 0.512 5.271 4.740 0.032 0.000 0.288 235 N C -1.066 174.474 175.510 0.051 0.000 1.059 235 N CA -0.279 52.783 53.050 0.020 0.000 0.946 235 N CB 2.050 40.551 38.487 0.024 0.000 1.150 235 N HN 0.410 nan 8.380 nan 0.000 0.479 236 L N 1.114 122.374 121.223 0.062 0.000 2.322 236 L HA 0.503 4.862 4.340 0.032 0.000 0.281 236 L C -0.385 176.570 176.870 0.142 0.000 1.014 236 L CA -0.500 54.408 54.840 0.113 0.000 0.815 236 L CB 1.028 43.158 42.059 0.118 0.000 1.247 236 L HN 0.643 nan 8.230 nan 0.000 0.421 237 S N 5.096 120.890 115.700 0.157 0.000 2.502 237 S HA 0.681 5.170 4.470 0.032 0.000 0.304 237 S C -0.679 173.955 174.600 0.056 0.000 1.097 237 S CA -0.773 57.483 58.200 0.093 0.000 1.045 237 S CB 1.431 64.676 63.200 0.075 0.000 1.019 237 S HN 0.489 nan 8.310 nan 0.000 0.481 238 I N 2.835 123.368 120.570 -0.061 0.000 2.377 238 I HA 0.394 4.583 4.170 0.032 0.000 0.293 238 I C -0.851 175.073 176.117 -0.321 0.000 0.987 238 I CA -0.779 60.426 61.300 -0.158 0.000 1.185 238 I CB 1.374 39.334 38.000 -0.066 0.000 1.341 238 I HN 0.717 nan 8.210 nan 0.000 0.455 239 H N 6.081 125.081 119.070 -0.117 0.000 2.762 239 H HA 0.485 5.060 4.556 0.031 0.000 0.310 239 H C -0.870 174.434 175.328 -0.039 0.000 1.004 239 H CA -0.504 55.498 56.048 -0.077 0.000 1.267 239 H CB 0.893 30.590 29.762 -0.108 0.000 1.437 239 H HN 0.411 nan 8.280 nan 0.000 0.498 240 F N -0.154 119.774 119.950 -0.037 0.000 2.598 240 F HA 0.676 5.222 4.527 0.032 0.000 0.327 240 F C -0.337 175.542 175.800 0.132 0.000 1.057 240 F CA -1.030 56.958 58.000 -0.020 0.000 0.957 240 F CB 1.361 40.317 39.000 -0.072 0.000 1.278 240 F HN 0.309 nan 8.300 nan 0.000 0.484 241 D N 0.317 120.854 120.400 0.228 0.000 3.625 241 D HA 0.613 5.272 4.640 0.032 0.000 0.181 241 D C -0.855 175.615 176.300 0.283 0.000 1.109 241 D CA 0.316 54.435 54.000 0.199 0.000 1.379 241 D CB 0.953 41.796 40.800 0.071 0.000 1.015 241 D HN 0.846 nan 8.370 nan 0.000 0.231 242 A N 0.098 123.019 122.820 0.169 0.000 2.320 242 A HA 0.674 5.013 4.320 0.032 0.000 0.334 242 A C -2.518 175.132 177.584 0.109 0.000 1.147 242 A CA -1.296 50.824 52.037 0.139 0.000 0.820 242 A CB 0.822 19.878 19.000 0.094 0.000 1.218 242 A HN 0.254 nan 8.150 nan 0.000 0.482 243 P HA 0.223 nan 4.420 nan 0.000 0.256 243 P C 0.928 178.257 177.300 0.048 0.000 1.189 243 P CA 1.963 65.097 63.100 0.057 0.000 0.808 243 P CB 0.263 31.987 31.700 0.040 0.000 0.793 244 G N 3.458 112.287 108.800 0.049 0.000 3.898 244 G HA2 -0.135 3.844 3.960 0.032 0.000 0.196 244 G HA3 -0.135 3.844 3.960 0.032 0.000 0.196 244 G C 0.064 174.993 174.900 0.049 0.000 1.322 244 G CA -0.650 44.474 45.100 0.041 0.000 0.942 244 G HN 0.445 nan 8.290 nan 0.000 0.400 245 R N 1.971 122.505 120.500 0.057 0.000 2.438 245 R HA 0.442 4.801 4.340 0.032 0.000 0.287 245 R C -2.335 174.010 176.300 0.075 0.000 1.077 245 R CA -1.355 54.780 56.100 0.059 0.000 1.034 245 R CB 0.589 30.919 30.300 0.051 0.000 0.993 245 R HN 0.179 nan 8.270 nan 0.000 0.459 246 P HA -0.083 nan 4.420 nan 0.000 0.267 246 P C -1.058 176.279 177.300 0.061 0.000 1.201 246 P CA 0.274 63.428 63.100 0.090 0.000 0.775 246 P CB 0.608 32.381 31.700 0.121 0.000 0.854 247 A N 2.935 125.765 122.820 0.018 0.000 2.306 247 A HA 0.603 4.942 4.320 0.032 0.000 0.314 247 A C -0.273 177.159 177.584 -0.253 0.000 1.164 247 A CA -0.647 51.299 52.037 -0.152 0.000 0.822 247 A CB 0.129 18.926 19.000 -0.338 0.000 1.130 247 A HN 0.461 nan 8.150 nan 0.000 0.496 248 I N 2.252 122.624 120.570 -0.331 0.000 2.355 248 I HA 0.342 4.531 4.170 0.032 0.000 0.288 248 I C -1.266 174.667 176.117 -0.307 0.000 0.999 248 I CA -0.111 61.052 61.300 -0.228 0.000 1.163 248 I CB 1.031 38.950 38.000 -0.135 0.000 1.316 248 I HN 0.509 nan 8.210 nan 0.000 0.454 249 F N 3.635 123.632 119.950 0.077 0.000 2.443 249 F HA 0.586 5.134 4.527 0.034 0.000 0.335 249 F C 0.489 176.374 175.800 0.141 0.000 1.104 249 F CA -0.519 57.555 58.000 0.124 0.000 1.013 249 F CB 1.953 41.024 39.000 0.119 0.000 1.136 249 F HN 0.236 nan 8.300 nan 0.000 0.470 250 T N 4.464 119.203 114.554 0.308 0.000 2.916 250 T HA 0.617 4.986 4.350 0.032 0.000 0.298 250 T C -1.305 173.505 174.700 0.184 0.000 1.031 250 T CA -0.560 61.670 62.100 0.218 0.000 0.993 250 T CB 1.787 70.759 68.868 0.173 0.000 1.045 250 T HN 0.610 nan 8.240 nan 0.000 0.454 251 I N 2.118 122.778 120.570 0.150 0.000 2.656 251 I HA 0.620 4.809 4.170 0.032 0.000 0.292 251 I C -1.733 174.452 176.117 0.114 0.000 1.144 251 I CA -0.786 60.594 61.300 0.133 0.000 1.038 251 I CB 1.688 39.784 38.000 0.160 0.000 1.244 251 I HN 0.498 nan 8.210 nan 0.000 0.420 252 K N 5.315 125.770 120.400 0.092 0.000 2.482 252 K HA 0.444 4.782 4.320 0.032 0.000 0.251 252 K C -1.625 175.012 176.600 0.062 0.000 0.936 252 K CA -0.791 55.540 56.287 0.072 0.000 0.791 252 K CB 2.257 34.789 32.500 0.054 0.000 1.213 252 K HN 0.470 nan 8.250 nan 0.000 0.428 253 D N -0.259 120.177 120.400 0.061 0.000 2.467 253 D HA 0.191 4.850 4.640 0.032 0.000 0.245 253 D C 1.060 177.382 176.300 0.037 0.000 1.038 253 D CA -0.434 53.595 54.000 0.048 0.000 1.038 253 D CB 1.720 42.556 40.800 0.060 0.000 1.278 253 D HN 0.407 nan 8.370 nan 0.000 0.564 254 S N 0.187 115.905 115.700 0.029 0.000 2.365 254 S HA -0.143 4.346 4.470 0.032 0.000 0.225 254 S C 1.417 176.031 174.600 0.023 0.000 1.039 254 S CA 1.051 59.264 58.200 0.022 0.000 1.033 254 S CB -0.229 62.982 63.200 0.018 0.000 0.887 254 S HN 0.511 nan 8.310 nan 0.000 0.447 255 L N 0.711 121.955 121.223 0.035 0.000 3.366 255 L HA 0.575 4.934 4.340 0.032 0.000 0.304 255 L C -0.724 176.184 176.870 0.063 0.000 1.292 255 L CA -0.319 54.542 54.840 0.036 0.000 1.012 255 L CB 1.203 43.279 42.059 0.028 0.000 1.414 255 L HN 0.256 nan 8.230 nan 0.000 0.603 256 L N -0.632 120.624 121.223 0.054 0.000 2.445 256 L HA 0.738 5.097 4.340 0.032 0.000 0.262 256 L C -1.868 175.012 176.870 0.017 0.000 0.974 256 L CA -0.076 54.785 54.840 0.035 0.000 0.822 256 L CB 2.305 44.430 42.059 0.109 0.000 1.339 256 L HN -0.134 nan 8.230 nan 0.000 0.409 257 D N 1.872 122.242 120.400 -0.049 0.000 2.819 257 D HA 0.831 5.490 4.640 0.032 0.000 0.232 257 D C -0.966 175.300 176.300 -0.056 0.000 1.160 257 D CA 0.233 54.226 54.000 -0.011 0.000 0.858 257 D CB 2.552 43.350 40.800 -0.003 0.000 1.610 257 D HN 0.920 nan 8.370 nan 0.000 0.481 258 G N 1.448 110.219 108.800 -0.049 0.000 2.703 258 G HA2 0.596 4.575 3.960 0.032 0.000 0.294 258 G HA3 0.596 4.575 3.960 0.032 0.000 0.294 258 G C -1.784 173.022 174.900 -0.157 0.000 1.451 258 G CA -0.808 44.083 45.100 -0.349 0.000 0.869 258 G HN 0.665 nan 8.290 nan 0.000 0.516 259 H N -0.202 118.649 119.070 -0.365 0.000 3.086 259 H HA 0.554 5.130 4.556 0.034 0.000 0.353 259 H C -2.070 173.134 175.328 -0.206 0.000 1.134 259 H CA -0.993 54.964 56.048 -0.151 0.000 1.248 259 H CB 1.178 30.837 29.762 -0.173 0.000 1.878 259 H HN 0.336 nan 8.280 nan 0.000 0.527 260 F N 1.326 121.210 119.950 -0.109 0.000 2.507 260 F HA 0.568 5.111 4.527 0.026 0.000 0.327 260 F C -0.106 175.749 175.800 0.092 0.000 1.068 260 F CA -1.088 56.866 58.000 -0.077 0.000 0.965 260 F CB 2.441 41.405 39.000 -0.060 0.000 1.192 260 F HN 0.288 nan 8.300 nan 0.000 0.476 261 V N 4.232 124.287 119.914 0.234 0.000 2.567 261 V HA 0.405 4.544 4.120 0.032 0.000 0.298 261 V C -0.664 175.587 176.094 0.262 0.000 1.047 261 V CA -0.643 61.782 62.300 0.210 0.000 0.880 261 V CB 1.733 33.607 31.823 0.084 0.000 1.009 261 V HN 0.530 nan 8.190 nan 0.000 0.429 262 L N 3.287 124.671 121.223 0.269 0.000 2.319 262 L HA 0.915 5.274 4.340 0.032 0.000 0.267 262 L C 0.534 177.509 176.870 0.175 0.000 1.011 262 L CA -0.824 54.152 54.840 0.226 0.000 0.818 262 L CB 1.938 44.142 42.059 0.242 0.000 1.316 262 L HN 0.681 nan 8.230 nan 0.000 0.432 263 A N 0.704 123.615 122.820 0.152 0.000 2.304 263 A HA 0.674 5.013 4.320 0.032 0.000 0.271 263 A C -0.181 177.475 177.584 0.121 0.000 1.091 263 A CA -0.103 52.004 52.037 0.117 0.000 0.812 263 A CB 0.505 19.558 19.000 0.089 0.000 1.056 263 A HN 0.679 nan 8.150 nan 0.000 0.489 264 T N 2.008 116.615 114.554 0.089 0.000 2.841 264 T HA 0.498 4.867 4.350 0.032 0.000 0.283 264 T C 0.196 174.906 174.700 0.016 0.000 1.000 264 T CA -0.337 61.806 62.100 0.071 0.000 0.977 264 T CB 0.809 69.731 68.868 0.091 0.000 0.979 264 T HN 0.490 nan 8.240 nan 0.000 0.446 265 L N 2.252 123.448 121.223 -0.045 0.000 2.473 265 L HA 0.375 4.734 4.340 0.032 0.000 0.265 265 L C 1.182 178.039 176.870 -0.022 0.000 1.243 265 L CA -0.060 54.741 54.840 -0.065 0.000 0.822 265 L CB 0.235 42.190 42.059 -0.173 0.000 1.101 265 L HN 0.872 nan 8.230 nan 0.000 0.507 266 S N -1.265 114.432 115.700 -0.005 0.000 3.952 266 S HA 0.374 4.863 4.470 0.032 0.000 0.293 266 S C 0.020 174.635 174.600 0.025 0.000 1.090 266 S CA -0.586 57.623 58.200 0.015 0.000 1.264 266 S CB 1.065 64.276 63.200 0.019 0.000 1.393 266 S HN 0.544 nan 8.310 nan 0.000 0.757 267 D N 1.092 121.508 120.400 0.027 0.000 2.584 267 D HA 0.248 4.907 4.640 0.032 0.000 0.254 267 D C 1.842 178.160 176.300 0.031 0.000 1.085 267 D CA 1.532 55.551 54.000 0.031 0.000 0.971 267 D CB -0.875 39.941 40.800 0.027 0.000 1.103 267 D HN 0.547 nan 8.370 nan 0.000 0.453 268 T N 1.099 115.668 114.554 0.025 0.000 2.939 268 T HA 0.036 4.405 4.350 0.032 0.000 0.254 268 T C 0.216 174.930 174.700 0.023 0.000 1.041 268 T CA 0.256 62.370 62.100 0.023 0.000 1.142 268 T CB -0.106 68.773 68.868 0.019 0.000 0.874 268 T HN -0.004 nan 8.240 nan 0.000 0.452 269 D N 1.989 122.401 120.400 0.021 0.000 2.352 269 D HA 0.154 4.813 4.640 0.032 0.000 0.238 269 D C 0.702 177.015 176.300 0.020 0.000 1.286 269 D CA 0.173 54.185 54.000 0.019 0.000 0.923 269 D CB 0.406 41.217 40.800 0.017 0.000 1.146 269 D HN 0.278 nan 8.370 nan 0.000 0.471 270 S N -1.323 114.389 115.700 0.019 0.000 2.661 270 S HA 0.462 4.950 4.470 0.032 0.000 0.245 270 S C 0.740 175.347 174.600 0.012 0.000 1.117 270 S CA -0.144 58.067 58.200 0.018 0.000 1.091 270 S CB -0.030 63.184 63.200 0.024 0.000 0.887 270 S HN 0.784 nan 8.310 nan 0.000 0.491 271 G N 1.926 110.732 108.800 0.009 0.000 2.473 271 G HA2 -0.131 3.848 3.960 0.032 0.000 0.289 271 G HA3 -0.131 3.848 3.960 0.032 0.000 0.289 271 G C -0.128 174.787 174.900 0.025 0.000 1.084 271 G CA -0.085 45.022 45.100 0.012 0.000 1.215 271 G HN 1.345 nan 8.290 nan 0.000 0.527 272 T N -1.425 113.145 114.554 0.026 0.000 2.841 272 T HA 0.879 5.248 4.350 0.032 0.000 0.285 272 T C 0.073 174.790 174.700 0.028 0.000 0.991 272 T CA 0.247 62.364 62.100 0.028 0.000 0.966 272 T CB 2.782 71.663 68.868 0.023 0.000 0.962 272 T HN 1.549 nan 8.240 nan 0.000 0.438 273 T N 0.000 114.573 114.554 0.032 0.000 3.816 273 T HA 0.000 4.369 4.350 0.032 0.000 0.228 273 T CA 0.000 62.116 62.100 0.027 0.000 1.349 273 T CB 0.000 68.894 68.868 0.044 0.000 0.612 273 T HN 0.000 nan 8.240 nan 0.000 0.658