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 3pci_1_E DATA FIRST_RESID 1 DATA SEQUENCE PIELLPETPS QTAGPYVHIG LALEAAGNPT RDQEIWNRLA KPDAPGEHIL DATA SEQUENCE LLGQVYDGNG HLVRDSFLEV WQADANGEYQ DAYNLENAFN SFGRTATTFD DATA SEQUENCE AGEWTLHTVK PGVVNNAAGV PMAPHINISL FARGINIHLH TRLYFDDEAQ DATA SEQUENCE ANAKCPVLNL IEQPQRRETL IAKRCEVDGK TAYRFDIRIQ GEGETVFFDF 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.301 177.300 0.002 0.000 1.155 1 P CA 0.000 63.101 63.100 0.002 0.000 0.800 1 P CB 0.000 31.701 31.700 0.002 0.000 0.726 2 I N 1.417 121.988 120.570 0.002 0.000 2.496 2 I HA 0.189 4.359 4.170 -0.001 0.000 0.285 2 I C 0.410 176.528 176.117 0.002 0.000 1.080 2 I CA 0.131 61.433 61.300 0.002 0.000 1.404 2 I CB 0.097 38.098 38.000 0.003 0.000 1.403 2 I HN 0.260 nan 8.210 nan 0.000 0.539 3 E N 5.898 126.099 120.200 0.002 0.000 2.187 3 E HA 0.446 4.796 4.350 -0.001 0.000 0.268 3 E C -0.618 175.984 176.600 0.002 0.000 0.896 3 E CA -0.907 55.494 56.400 0.002 0.000 0.766 3 E CB 2.690 32.391 29.700 0.001 0.000 1.142 3 E HN 0.206 nan 8.360 nan 0.000 0.408 4 L N 1.426 122.650 121.223 0.002 0.000 2.569 4 L HA 0.402 4.741 4.340 -0.001 0.000 0.247 4 L C 0.457 177.328 176.870 0.002 0.000 1.135 4 L CA -0.719 54.122 54.840 0.002 0.000 0.812 4 L CB 0.174 42.235 42.059 0.003 0.000 1.431 4 L HN 0.444 nan 8.230 nan 0.000 0.499 5 L N 2.396 123.620 121.223 0.001 0.000 2.456 5 L HA 0.205 4.544 4.340 -0.001 0.000 0.272 5 L C -1.793 175.078 176.870 0.002 0.000 1.189 5 L CA -1.516 53.325 54.840 0.001 0.000 0.846 5 L CB -0.040 42.019 42.059 0.000 0.000 1.111 5 L HN 0.486 nan 8.230 nan 0.000 0.475 6 P HA 0.111 nan 4.420 nan 0.000 0.279 6 P C -0.691 176.611 177.300 0.003 0.000 1.239 6 P CA -0.529 62.572 63.100 0.002 0.000 0.789 6 P CB 0.901 32.601 31.700 0.001 0.000 0.933 7 E N 1.193 121.396 120.200 0.005 0.000 2.398 7 E HA 0.069 4.419 4.350 -0.001 0.000 0.263 7 E C -0.413 176.192 176.600 0.008 0.000 1.046 7 E CA -0.190 56.215 56.400 0.009 0.000 0.908 7 E CB 0.426 30.134 29.700 0.013 0.000 0.963 7 E HN 0.339 nan 8.360 nan 0.000 0.431 8 T N 5.732 120.292 114.554 0.010 0.000 2.928 8 T HA 0.122 4.471 4.350 -0.001 0.000 0.305 8 T C -2.194 172.514 174.700 0.014 0.000 1.035 8 T CA -0.909 61.196 62.100 0.009 0.000 1.145 8 T CB 0.501 69.374 68.868 0.007 0.000 0.963 8 T HN 0.399 nan 8.240 nan 0.000 0.545 9 P HA 0.211 nan 4.420 nan 0.000 0.271 9 P C -0.231 177.081 177.300 0.020 0.000 1.216 9 P CA -0.336 62.770 63.100 0.010 0.000 0.776 9 P CB 0.541 32.242 31.700 0.003 0.000 0.881 10 S N 2.245 117.961 115.700 0.027 0.000 2.593 10 S HA 0.215 4.685 4.470 -0.001 0.000 0.269 10 S C -0.511 174.108 174.600 0.032 0.000 1.334 10 S CA -0.281 57.949 58.200 0.050 0.000 1.015 10 S CB -0.071 63.166 63.200 0.061 0.000 0.912 10 S HN 0.311 nan 8.310 nan 0.000 0.541 11 Q N 1.379 121.205 119.800 0.043 0.000 2.379 11 Q HA 0.245 4.585 4.340 -0.001 0.000 0.278 11 Q C -0.449 175.575 176.000 0.040 0.000 1.068 11 Q CA -0.563 55.254 55.803 0.024 0.000 0.816 11 Q CB 1.601 30.343 28.738 0.008 0.000 1.387 11 Q HN 0.807 nan 8.270 nan 0.000 0.413 12 T N 0.069 114.637 114.554 0.023 0.000 2.906 12 T HA 0.144 4.493 4.350 -0.001 0.000 0.320 12 T C 1.172 175.885 174.700 0.021 0.000 1.088 12 T CA 0.860 62.978 62.100 0.030 0.000 1.120 12 T CB 0.510 69.376 68.868 -0.002 0.000 1.000 12 T HN 0.640 nan 8.240 nan 0.000 0.550 13 A N 3.273 126.117 122.820 0.040 0.000 2.067 13 A HA 0.498 4.817 4.320 -0.001 0.000 0.217 13 A C 1.452 178.992 177.584 -0.073 0.000 1.156 13 A CA 1.004 53.025 52.037 -0.027 0.000 0.683 13 A CB -1.313 17.671 19.000 -0.026 0.000 0.808 13 A HN 2.031 nan 8.150 nan 0.000 0.455 14 G N -1.412 107.345 108.800 -0.072 0.000 2.781 14 G HA2 -0.113 3.846 3.960 -0.001 0.000 0.683 14 G HA3 -0.113 3.846 3.960 -0.001 0.000 0.683 14 G C -1.390 173.387 174.900 -0.205 0.000 1.390 14 G CA -0.190 44.825 45.100 -0.141 0.000 0.850 14 G HN 0.168 nan 8.290 nan 0.000 0.557 15 P HA 0.005 nan 4.420 nan 0.000 0.225 15 P C 0.751 177.840 177.300 -0.353 0.000 1.156 15 P CA 1.361 64.205 63.100 -0.427 0.000 0.787 15 P CB 0.010 31.321 31.700 -0.648 0.000 0.802 16 Y N -0.906 119.372 120.300 -0.036 0.000 2.537 16 Y HA 0.139 4.688 4.550 -0.001 0.000 0.303 16 Y C 2.231 178.074 175.900 -0.095 0.000 1.176 16 Y CA -1.021 57.066 58.100 -0.021 0.000 1.273 16 Y CB -1.374 37.075 38.460 -0.019 0.000 1.110 16 Y HN -0.213 nan 8.280 nan 0.000 0.518 17 V N 0.151 119.981 119.914 -0.140 0.000 2.453 17 V HA -0.360 3.759 4.120 -0.001 0.000 0.252 17 V C 1.837 177.740 176.094 -0.317 0.000 1.068 17 V CA 2.313 64.433 62.300 -0.301 0.000 1.070 17 V CB -0.254 31.315 31.823 -0.424 0.000 0.664 17 V HN 0.552 nan 8.190 nan 0.000 0.461 18 H N 0.525 119.629 119.070 0.056 0.000 2.387 18 H HA -0.141 4.415 4.556 -0.000 0.000 0.299 18 H C 2.238 177.567 175.328 0.002 0.000 1.099 18 H CA 2.229 58.318 56.048 0.068 0.000 1.315 18 H CB -0.481 29.408 29.762 0.211 0.000 1.380 18 H HN 0.652 nan 8.280 nan 0.000 0.513 19 I N -1.172 119.470 120.570 0.119 0.000 2.423 19 I HA -0.112 4.057 4.170 -0.001 0.000 0.254 19 I C 2.234 178.336 176.117 -0.025 0.000 1.151 19 I CA 1.915 63.240 61.300 0.042 0.000 1.421 19 I CB -0.316 37.702 38.000 0.029 0.000 1.079 19 I HN 0.231 nan 8.210 nan 0.000 0.431 20 G N 1.301 110.057 108.800 -0.074 0.000 2.576 20 G HA2 0.216 4.175 3.960 -0.001 0.000 0.210 20 G HA3 0.216 4.175 3.960 -0.001 0.000 0.210 20 G C 1.476 176.290 174.900 -0.144 0.000 1.143 20 G CA 0.187 45.218 45.100 -0.115 0.000 0.819 20 G HN 0.412 nan 8.290 nan 0.000 0.534 21 L N -0.331 120.765 121.223 -0.212 0.000 2.858 21 L HA 0.512 4.851 4.340 -0.001 0.000 0.251 21 L C 0.868 177.748 176.870 0.017 0.000 1.149 21 L CA 0.194 54.914 54.840 -0.200 0.000 0.955 21 L CB 0.922 42.558 42.059 -0.707 0.000 1.289 21 L HN 0.199 nan 8.230 nan 0.000 0.542 22 A N -0.125 122.697 122.820 0.004 0.000 3.422 22 A HA 0.397 4.717 4.320 -0.001 0.000 0.271 22 A C 0.515 178.023 177.584 -0.127 0.000 1.104 22 A CA -0.332 51.664 52.037 -0.069 0.000 0.899 22 A CB 0.127 19.327 19.000 0.334 0.000 1.309 22 A HN 0.041 nan 8.150 nan 0.000 0.580 23 L N 0.395 121.517 121.223 -0.168 0.000 1.997 23 L HA -0.238 4.101 4.340 -0.001 0.000 0.216 23 L C 2.387 179.173 176.870 -0.140 0.000 1.074 23 L CA 2.632 57.399 54.840 -0.120 0.000 0.763 23 L CB -0.737 41.258 42.059 -0.107 0.000 0.890 23 L HN 0.792 nan 8.230 nan 0.000 0.434 24 E N -0.849 119.202 120.200 -0.250 0.000 2.048 24 E HA -0.331 4.019 4.350 -0.001 0.000 0.202 24 E C 2.222 178.720 176.600 -0.169 0.000 1.021 24 E CA 1.569 57.837 56.400 -0.220 0.000 0.825 24 E CB -0.236 29.262 29.700 -0.336 0.000 0.756 24 E HN 0.489 nan 8.360 nan 0.000 0.454 25 A N 0.872 123.556 122.820 -0.227 0.000 1.917 25 A HA -0.210 4.110 4.320 -0.001 0.000 0.219 25 A C 2.331 179.847 177.584 -0.113 0.000 1.182 25 A CA 2.083 53.967 52.037 -0.256 0.000 0.633 25 A CB -0.835 17.955 19.000 -0.350 0.000 0.819 25 A HN 0.408 nan 8.150 nan 0.000 0.448 26 A N -1.573 121.269 122.820 0.036 0.000 2.125 26 A HA 0.332 4.652 4.320 -0.001 0.000 0.219 26 A C 1.881 179.528 177.584 0.105 0.000 1.156 26 A CA 1.441 53.579 52.037 0.169 0.000 0.671 26 A CB -1.196 17.885 19.000 0.135 0.000 0.794 26 A HN 2.112 nan 8.150 nan 0.000 0.459 27 G N -0.602 108.215 108.800 0.027 0.000 2.289 27 G HA2 -0.200 3.760 3.960 -0.001 0.000 0.280 27 G HA3 -0.200 3.760 3.960 -0.001 0.000 0.280 27 G C -0.462 174.440 174.900 0.003 0.000 1.089 27 G CA 0.236 45.344 45.100 0.014 0.000 0.939 27 G HN 0.557 nan 8.290 nan 0.000 0.499 28 N N -0.086 118.605 118.700 -0.015 0.000 2.405 28 N HA 0.645 5.385 4.740 -0.001 0.000 0.285 28 N C -2.692 172.797 175.510 -0.035 0.000 1.262 28 N CA -1.636 51.402 53.050 -0.021 0.000 0.773 28 N CB 1.840 40.316 38.487 -0.018 0.000 1.490 28 N HN 0.054 nan 8.380 nan 0.000 0.486 29 P HA 0.042 nan 4.420 nan 0.000 0.265 29 P C -0.040 177.236 177.300 -0.040 0.000 1.193 29 P CA 0.107 63.188 63.100 -0.031 0.000 0.765 29 P CB 0.044 31.730 31.700 -0.022 0.000 0.823 30 T N 1.210 115.737 114.554 -0.044 0.000 2.912 30 T HA 0.559 4.909 4.350 -0.001 0.000 0.280 30 T C 0.398 175.081 174.700 -0.027 0.000 0.989 30 T CA -0.868 61.202 62.100 -0.050 0.000 0.995 30 T CB 1.341 70.166 68.868 -0.072 0.000 1.077 30 T HN 0.269 nan 8.240 nan 0.000 0.531 31 R N 0.086 120.574 120.500 -0.020 0.000 2.700 31 R HA 0.366 4.705 4.340 -0.001 0.000 0.253 31 R C 0.860 177.165 176.300 0.009 0.000 1.091 31 R CA -0.901 55.196 56.100 -0.005 0.000 1.104 31 R CB 0.427 30.725 30.300 -0.003 0.000 1.202 31 R HN 0.636 nan 8.270 nan 0.000 0.532 32 D N 1.174 121.584 120.400 0.016 0.000 2.160 32 D HA -0.185 4.455 4.640 -0.001 0.000 0.189 32 D C -0.030 176.296 176.300 0.043 0.000 1.003 32 D CA 1.795 55.810 54.000 0.026 0.000 0.846 32 D CB 0.212 41.027 40.800 0.026 0.000 0.949 32 D HN 0.379 nan 8.370 nan 0.000 0.446 33 Q N 0.484 120.316 119.800 0.054 0.000 2.322 33 Q HA 0.372 4.712 4.340 -0.001 0.000 0.265 33 Q C -0.532 175.526 176.000 0.097 0.000 0.985 33 Q CA -0.514 55.343 55.803 0.089 0.000 0.849 33 Q CB 2.309 31.109 28.738 0.103 0.000 1.274 33 Q HN 0.021 nan 8.270 nan 0.000 0.449 34 E N 2.107 122.385 120.200 0.131 0.000 2.312 34 E HA 0.481 4.831 4.350 -0.001 0.000 0.267 34 E C -0.799 175.949 176.600 0.247 0.000 0.894 34 E CA -0.810 55.671 56.400 0.135 0.000 0.773 34 E CB 2.324 32.065 29.700 0.067 0.000 1.241 34 E HN 0.515 nan 8.360 nan 0.000 0.432 35 I N 1.760 122.485 120.570 0.258 0.000 2.312 35 I HA 0.352 4.522 4.170 -0.001 0.000 0.290 35 I C 0.142 176.576 176.117 0.528 0.000 1.008 35 I CA -0.399 61.106 61.300 0.341 0.000 1.226 35 I CB 0.952 39.048 38.000 0.159 0.000 1.371 35 I HN 0.261 nan 8.210 nan 0.000 0.468 36 W N 5.607 127.013 121.300 0.177 0.000 3.831 36 W HA 0.187 4.846 4.660 -0.001 0.000 0.369 36 W C 0.211 176.785 176.519 0.092 0.000 1.128 36 W CA -0.551 56.868 57.345 0.123 0.000 0.988 36 W CB 1.346 30.881 29.460 0.124 0.000 1.678 36 W HN 0.528 nan 8.180 nan 0.000 0.619 37 N N 1.806 120.149 118.700 -0.596 0.000 2.362 37 N HA 0.030 4.770 4.740 -0.001 0.000 0.211 37 N C -0.430 175.042 175.510 -0.063 0.000 1.170 37 N CA 0.135 52.919 53.050 -0.444 0.000 0.828 37 N CB -0.134 37.924 38.487 -0.715 0.000 1.034 37 N HN 0.179 nan 8.380 nan 0.000 0.475 38 R N 0.277 120.811 120.500 0.057 0.000 2.335 38 R HA 0.327 4.666 4.340 -0.001 0.000 0.302 38 R C 0.215 176.557 176.300 0.069 0.000 1.147 38 R CA -0.430 55.747 56.100 0.129 0.000 1.111 38 R CB 0.216 30.594 30.300 0.131 0.000 1.122 38 R HN 0.012 nan 8.270 nan 0.000 0.557 39 L N 1.561 122.803 121.223 0.032 0.000 2.240 39 L HA 0.260 4.600 4.340 -0.001 0.000 0.211 39 L C 0.681 177.496 176.870 -0.092 0.000 1.106 39 L CA 1.168 55.942 54.840 -0.110 0.000 0.793 39 L CB -0.029 41.939 42.059 -0.151 0.000 0.927 39 L HN 0.536 nan 8.230 nan 0.000 0.446 40 A N -0.877 122.010 122.820 0.112 0.000 2.355 40 A HA 0.582 4.902 4.320 -0.001 0.000 0.317 40 A C -0.289 177.410 177.584 0.192 0.000 1.094 40 A CA -0.660 51.499 52.037 0.204 0.000 0.764 40 A CB 0.830 19.929 19.000 0.166 0.000 1.230 40 A HN 0.023 nan 8.150 nan 0.000 0.448 41 K N 2.393 122.906 120.400 0.188 0.000 2.118 41 K HA 0.358 4.678 4.320 -0.001 0.000 0.264 41 K C -1.768 174.968 176.600 0.226 0.000 1.000 41 K CA -1.877 54.501 56.287 0.153 0.000 0.929 41 K CB 0.995 33.553 32.500 0.096 0.000 1.021 41 K HN 0.307 nan 8.250 nan 0.000 0.463 42 P HA -0.262 nan 4.420 nan 0.000 0.220 42 P C 0.366 177.639 177.300 -0.044 0.000 1.155 42 P CA 1.582 64.668 63.100 -0.022 0.000 0.880 42 P CB 0.046 31.720 31.700 -0.043 0.000 0.790 43 D N -1.404 119.021 120.400 0.041 0.000 2.352 43 D HA 0.117 4.757 4.640 -0.001 0.000 0.236 43 D C 0.127 176.493 176.300 0.110 0.000 1.148 43 D CA -0.225 53.802 54.000 0.044 0.000 0.844 43 D CB -0.460 40.353 40.800 0.022 0.000 0.933 43 D HN 0.029 nan 8.370 nan 0.000 0.507 44 A N 1.856 124.813 122.820 0.228 0.000 2.328 44 A HA 0.507 4.826 4.320 -0.001 0.000 0.284 44 A C -2.320 175.386 177.584 0.204 0.000 1.160 44 A CA -1.327 50.821 52.037 0.185 0.000 0.818 44 A CB 0.536 19.647 19.000 0.185 0.000 1.087 44 A HN 0.085 nan 8.150 nan 0.000 0.504 45 P HA 0.468 nan 4.420 nan 0.000 0.271 45 P C 0.410 177.652 177.300 -0.096 0.000 1.218 45 P CA 0.969 64.068 63.100 -0.002 0.000 0.780 45 P CB 1.014 32.682 31.700 -0.052 0.000 0.901 46 G N 0.998 109.761 108.800 -0.062 0.000 2.408 46 G HA2 -0.083 3.877 3.960 -0.001 0.000 0.682 46 G HA3 -0.083 3.877 3.960 -0.001 0.000 0.682 46 G C -1.281 173.599 174.900 -0.034 0.000 1.303 46 G CA -0.790 44.232 45.100 -0.131 0.000 0.966 46 G HN 0.679 nan 8.290 nan 0.000 0.560 47 E N 0.498 120.651 120.200 -0.078 0.000 2.129 47 E HA 0.259 4.608 4.350 -0.001 0.000 0.283 47 E C 0.193 176.793 176.600 -0.001 0.000 1.080 47 E CA -0.520 55.881 56.400 0.002 0.000 0.867 47 E CB 0.006 29.682 29.700 -0.039 0.000 1.056 47 E HN 0.488 nan 8.360 nan 0.000 0.404 48 H N 5.278 124.340 119.070 -0.013 0.000 2.848 48 H HA 0.186 4.741 4.556 -0.001 0.000 0.341 48 H C 0.486 175.847 175.328 0.056 0.000 1.060 48 H CA 0.332 56.398 56.048 0.029 0.000 1.444 48 H CB 0.690 30.478 29.762 0.044 0.000 1.446 48 H HN 0.511 nan 8.280 nan 0.000 0.583 49 I N 0.487 121.147 120.570 0.150 0.000 3.191 49 I HA 0.401 4.570 4.170 -0.001 0.000 0.313 49 I C -1.671 174.545 176.117 0.165 0.000 1.193 49 I CA -1.316 60.088 61.300 0.173 0.000 0.968 49 I CB 2.529 40.678 38.000 0.247 0.000 1.262 49 I HN 0.284 nan 8.210 nan 0.000 0.456 50 L N 3.755 125.064 121.223 0.143 0.000 2.333 50 L HA 0.637 4.977 4.340 -0.001 0.000 0.280 50 L C -1.527 175.390 176.870 0.078 0.000 1.004 50 L CA -0.324 54.542 54.840 0.042 0.000 0.820 50 L CB 1.559 43.636 42.059 0.030 0.000 1.247 50 L HN 0.596 nan 8.230 nan 0.000 0.416 51 L N 6.573 127.809 121.223 0.022 0.000 2.322 51 L HA 0.647 4.987 4.340 -0.001 0.000 0.281 51 L C -0.833 175.949 176.870 -0.146 0.000 1.014 51 L CA -0.858 54.037 54.840 0.092 0.000 0.815 51 L CB 1.700 43.908 42.059 0.248 0.000 1.247 51 L HN 0.556 nan 8.230 nan 0.000 0.421 52 L N 1.007 122.033 121.223 -0.329 0.000 2.415 52 L HA 1.078 5.418 4.340 -0.001 0.000 0.256 52 L C -0.585 175.703 176.870 -0.970 0.000 1.010 52 L CA -0.416 53.971 54.840 -0.755 0.000 0.826 52 L CB 1.296 43.107 42.059 -0.414 0.000 1.405 52 L HN 0.640 nan 8.230 nan 0.000 0.410 53 G N 0.789 108.763 108.800 -1.376 0.000 2.356 53 G HA2 0.487 4.447 3.960 -0.001 0.000 0.294 53 G HA3 0.487 4.447 3.960 -0.001 0.000 0.294 53 G C -2.116 172.377 174.900 -0.679 0.000 1.423 53 G CA -0.611 43.992 45.100 -0.830 0.000 0.806 53 G HN 0.789 nan 8.290 nan 0.000 0.527 54 Q N -1.197 118.485 119.800 -0.198 0.000 2.433 54 Q HA 0.691 5.030 4.340 -0.001 0.000 0.279 54 Q C -1.120 174.821 176.000 -0.097 0.000 1.105 54 Q CA -1.023 54.684 55.803 -0.159 0.000 0.815 54 Q CB 3.300 31.855 28.738 -0.303 0.000 1.403 54 Q HN 0.406 nan 8.270 nan 0.000 0.435 55 V N 1.850 121.652 119.914 -0.187 0.000 2.448 55 V HA 0.439 4.558 4.120 -0.001 0.000 0.295 55 V C -1.344 174.568 176.094 -0.304 0.000 1.025 55 V CA -0.739 61.500 62.300 -0.101 0.000 0.859 55 V CB 0.688 32.548 31.823 0.061 0.000 0.988 55 V HN 0.609 nan 8.190 nan 0.000 0.431 56 Y N 2.373 122.716 120.300 0.072 0.000 2.409 56 Y HA 0.564 5.114 4.550 -0.001 0.000 0.339 56 Y C 0.360 176.292 175.900 0.053 0.000 1.033 56 Y CA -1.127 57.006 58.100 0.055 0.000 1.094 56 Y CB 1.446 39.918 38.460 0.019 0.000 1.210 56 Y HN 0.824 nan 8.280 nan 0.000 0.456 57 D N 0.016 120.539 120.400 0.205 0.000 2.451 57 D HA 0.211 4.851 4.640 -0.001 0.000 0.259 57 D C 1.434 177.786 176.300 0.087 0.000 1.201 57 D CA -0.395 53.681 54.000 0.127 0.000 1.028 57 D CB 0.523 41.394 40.800 0.118 0.000 1.095 57 D HN 0.648 nan 8.370 nan 0.000 0.539 58 G N -0.720 108.111 108.800 0.051 0.000 2.462 58 G HA2 -0.265 3.695 3.960 -0.001 0.000 0.220 58 G HA3 -0.265 3.695 3.960 -0.001 0.000 0.220 58 G C 1.069 175.949 174.900 -0.033 0.000 1.121 58 G CA 0.329 45.439 45.100 0.016 0.000 0.758 58 G HN 0.509 nan 8.290 nan 0.000 0.559 59 N N 0.475 119.133 118.700 -0.069 0.000 2.398 59 N HA 0.106 4.846 4.740 -0.001 0.000 0.188 59 N C 1.665 176.938 175.510 -0.396 0.000 1.122 59 N CA 0.873 53.792 53.050 -0.218 0.000 0.866 59 N CB 0.380 38.752 38.487 -0.192 0.000 0.970 59 N HN 0.408 nan 8.380 nan 0.000 0.462 60 G N 0.497 109.172 108.800 -0.208 0.000 2.143 60 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.249 60 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.249 60 G C -0.309 174.609 174.900 0.028 0.000 0.981 60 G CA -0.029 44.989 45.100 -0.137 0.000 0.665 60 G HN 0.538 nan 8.290 nan 0.000 0.528 61 H N -0.703 118.483 119.070 0.194 0.000 2.511 61 H HA 0.579 5.135 4.556 -0.001 0.000 0.346 61 H C 0.990 176.437 175.328 0.197 0.000 1.128 61 H CA -0.843 55.315 56.048 0.183 0.000 1.342 61 H CB 1.083 30.905 29.762 0.101 0.000 1.470 61 H HN 0.164 nan 8.280 nan 0.000 0.546 62 L N 2.427 123.806 121.223 0.261 0.000 2.426 62 L HA 0.069 4.409 4.340 -0.001 0.000 0.271 62 L C -0.344 176.560 176.870 0.056 0.000 1.169 62 L CA -0.391 54.463 54.840 0.023 0.000 0.836 62 L CB 0.725 42.787 42.059 0.004 0.000 1.112 62 L HN 0.390 nan 8.230 nan 0.000 0.465 63 V N 5.001 124.920 119.914 0.008 0.000 2.288 63 V HA 0.223 4.342 4.120 -0.001 0.000 0.266 63 V C 0.877 177.034 176.094 0.105 0.000 1.048 63 V CA -0.315 62.026 62.300 0.068 0.000 0.842 63 V CB 0.801 32.665 31.823 0.068 0.000 1.064 63 V HN 0.707 nan 8.190 nan 0.000 0.472 64 R N 2.095 122.679 120.500 0.140 0.000 2.356 64 R HA 0.101 4.441 4.340 -0.001 0.000 0.234 64 R C 0.070 176.590 176.300 0.366 0.000 0.929 64 R CA 0.280 56.515 56.100 0.225 0.000 1.084 64 R CB 0.140 30.571 30.300 0.218 0.000 1.105 64 R HN 0.831 nan 8.270 nan 0.000 0.515 65 D N -1.035 119.557 120.400 0.321 0.000 2.650 65 D HA 0.003 4.642 4.640 -0.001 0.000 0.265 65 D C -0.311 176.225 176.300 0.393 0.000 1.339 65 D CA -0.416 53.859 54.000 0.459 0.000 0.816 65 D CB 0.102 41.067 40.800 0.275 0.000 1.091 65 D HN -0.118 nan 8.370 nan 0.000 0.483 66 S N -0.007 115.896 115.700 0.338 0.000 2.580 66 S HA 0.553 5.023 4.470 -0.001 0.000 0.274 66 S C -0.404 174.430 174.600 0.389 0.000 1.329 66 S CA -0.871 57.498 58.200 0.282 0.000 1.036 66 S CB 1.011 64.314 63.200 0.171 0.000 0.919 66 S HN 0.271 nan 8.310 nan 0.000 0.515 67 F N 1.711 121.768 119.950 0.178 0.000 2.529 67 F HA 0.718 5.244 4.527 -0.001 0.000 0.320 67 F C -1.803 174.094 175.800 0.162 0.000 1.118 67 F CA -1.215 56.892 58.000 0.179 0.000 0.915 67 F CB 0.938 39.998 39.000 0.100 0.000 1.161 67 F HN 0.452 nan 8.300 nan 0.000 0.445 68 L N 4.777 125.563 121.223 -0.730 0.000 2.370 68 L HA 0.569 4.908 4.340 -0.001 0.000 0.266 68 L C -0.978 175.437 176.870 -0.759 0.000 1.002 68 L CA -0.641 53.851 54.840 -0.581 0.000 0.818 68 L CB 2.246 43.926 42.059 -0.631 0.000 1.325 68 L HN 0.542 nan 8.230 nan 0.000 0.418 69 E N 1.352 121.332 120.200 -0.366 0.000 2.234 69 E HA 0.688 5.037 4.350 -0.001 0.000 0.266 69 E C -1.297 175.184 176.600 -0.199 0.000 0.877 69 E CA -0.806 55.414 56.400 -0.300 0.000 0.758 69 E CB 3.060 32.800 29.700 0.066 0.000 1.170 69 E HN 0.426 nan 8.360 nan 0.000 0.415 70 V N -0.223 119.500 119.914 -0.319 0.000 2.864 70 V HA 0.688 4.808 4.120 -0.001 0.000 0.314 70 V C -1.114 175.062 176.094 0.136 0.000 1.073 70 V CA -0.788 61.461 62.300 -0.086 0.000 0.956 70 V CB 2.371 34.100 31.823 -0.156 0.000 1.023 70 V HN 0.827 nan 8.190 nan 0.000 0.435 71 W N 5.141 126.479 121.300 0.064 0.000 3.042 71 W HA 0.684 5.344 4.660 -0.000 0.000 0.337 71 W C -1.619 175.050 176.519 0.250 0.000 1.086 71 W CA -0.443 57.035 57.345 0.220 0.000 1.236 71 W CB 2.132 31.758 29.460 0.278 0.000 1.381 71 W HN 1.038 nan 8.180 nan 0.000 0.472 72 Q N 3.714 123.462 119.800 -0.087 0.000 2.482 72 Q HA 0.750 5.090 4.340 -0.001 0.000 0.286 72 Q C -1.366 174.268 176.000 -0.612 0.000 1.007 72 Q CA -0.975 54.688 55.803 -0.234 0.000 0.801 72 Q CB 1.925 30.595 28.738 -0.113 0.000 1.455 72 Q HN 0.392 nan 8.270 nan 0.000 0.398 73 A N 1.262 123.479 122.820 -1.004 0.000 2.313 73 A HA 0.465 4.784 4.320 -0.001 0.000 0.261 73 A C -0.280 176.964 177.584 -0.568 0.000 1.090 73 A CA 0.089 51.467 52.037 -1.099 0.000 0.807 73 A CB 0.040 18.395 19.000 -1.075 0.000 1.055 73 A HN 0.875 nan 8.150 nan 0.000 0.492 74 D N -0.214 119.856 120.400 -0.550 0.000 2.414 74 D HA 0.379 5.019 4.640 -0.001 0.000 0.259 74 D C 1.127 177.056 176.300 -0.618 0.000 1.269 74 D CA 0.174 53.652 54.000 -0.870 0.000 1.028 74 D CB 0.295 40.630 40.800 -0.774 0.000 1.093 74 D HN 0.478 nan 8.370 nan 0.000 0.545 75 A N -0.091 122.360 122.820 -0.614 0.000 2.084 75 A HA -0.224 4.095 4.320 -0.001 0.000 0.221 75 A C 1.552 178.959 177.584 -0.295 0.000 1.161 75 A CA 1.319 53.116 52.037 -0.401 0.000 0.653 75 A CB -0.748 18.049 19.000 -0.337 0.000 0.802 75 A HN 0.548 nan 8.150 nan 0.000 0.457 76 N N -0.789 117.743 118.700 -0.280 0.000 2.336 76 N HA 0.178 4.918 4.740 -0.001 0.000 0.189 76 N C 0.975 176.365 175.510 -0.200 0.000 1.113 76 N CA 0.927 53.858 53.050 -0.198 0.000 0.858 76 N CB 0.222 38.618 38.487 -0.152 0.000 0.970 76 N HN 0.616 nan 8.380 nan 0.000 0.471 77 G N 1.027 109.663 108.800 -0.274 0.000 2.225 77 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.264 77 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.264 77 G C -0.474 174.267 174.900 -0.265 0.000 1.060 77 G CA -0.101 44.831 45.100 -0.281 0.000 0.833 77 G HN 0.390 nan 8.290 nan 0.000 0.498 78 E N -0.947 119.075 120.200 -0.296 0.000 2.222 78 E HA 0.484 4.834 4.350 -0.001 0.000 0.267 78 E C -1.011 175.426 176.600 -0.272 0.000 0.884 78 E CA -1.008 55.277 56.400 -0.191 0.000 0.764 78 E CB 1.479 31.126 29.700 -0.089 0.000 1.169 78 E HN 0.223 nan 8.360 nan 0.000 0.413 79 Y N 1.851 122.098 120.300 -0.088 0.000 2.404 79 Y HA 0.057 4.607 4.550 -0.000 0.000 0.344 79 Y C 0.336 176.221 175.900 -0.024 0.000 0.995 79 Y CA -0.363 57.645 58.100 -0.154 0.000 1.201 79 Y CB 0.847 39.228 38.460 -0.132 0.000 1.151 79 Y HN 0.197 nan 8.280 nan 0.000 0.517 80 Q N 4.199 124.066 119.800 0.112 0.000 2.566 80 Q HA 0.048 4.387 4.340 -0.001 0.000 0.221 80 Q C 0.423 176.584 176.000 0.269 0.000 1.195 80 Q CA -0.159 55.748 55.803 0.173 0.000 0.967 80 Q CB 0.597 29.447 28.738 0.186 0.000 1.337 80 Q HN 0.814 nan 8.270 nan 0.000 0.553 81 D N 0.312 120.924 120.400 0.354 0.000 2.289 81 D HA -0.067 4.573 4.640 -0.001 0.000 0.207 81 D C 0.253 176.726 176.300 0.287 0.000 0.966 81 D CA 0.112 54.383 54.000 0.451 0.000 0.868 81 D CB 0.255 41.300 40.800 0.408 0.000 0.943 81 D HN 0.261 nan 8.370 nan 0.000 0.514 82 A N 0.758 123.698 122.820 0.200 0.000 2.666 82 A HA 0.181 4.501 4.320 -0.001 0.000 0.301 82 A C -0.754 176.920 177.584 0.150 0.000 1.470 82 A CA -0.519 51.607 52.037 0.149 0.000 1.159 82 A CB -1.143 17.918 19.000 0.100 0.000 1.116 82 A HN 0.281 nan 8.150 nan 0.000 0.548 83 Y N 3.558 123.909 120.300 0.084 0.000 2.544 83 Y HA 0.270 4.820 4.550 -0.000 0.000 0.330 83 Y C 0.266 176.204 175.900 0.063 0.000 1.136 83 Y CA 0.932 59.082 58.100 0.084 0.000 1.417 83 Y CB 0.308 38.815 38.460 0.079 0.000 1.229 83 Y HN 0.716 nan 8.280 nan 0.000 0.532 84 N N 5.578 124.025 118.700 -0.422 0.000 2.452 84 N HA 0.116 4.856 4.740 -0.001 0.000 0.277 84 N C -0.365 174.956 175.510 -0.314 0.000 1.078 84 N CA -0.499 52.430 53.050 -0.202 0.000 0.947 84 N CB 1.226 39.670 38.487 -0.073 0.000 1.655 84 N HN 0.831 nan 8.380 nan 0.000 0.490 85 L N 1.820 122.959 121.223 -0.140 0.000 2.456 85 L HA 0.031 4.370 4.340 -0.001 0.000 0.224 85 L C 1.564 178.402 176.870 -0.053 0.000 1.148 85 L CA 0.905 55.697 54.840 -0.079 0.000 0.825 85 L CB 0.070 42.153 42.059 0.040 0.000 0.937 85 L HN 0.596 nan 8.230 nan 0.000 0.450 86 E N -0.520 119.650 120.200 -0.050 0.000 2.190 86 E HA -0.019 4.331 4.350 -0.001 0.000 0.191 86 E C 0.402 176.985 176.600 -0.028 0.000 0.978 86 E CA -0.228 56.158 56.400 -0.023 0.000 0.839 86 E CB 0.273 29.968 29.700 -0.008 0.000 0.787 86 E HN 0.420 nan 8.360 nan 0.000 0.473 87 N N 0.435 119.099 118.700 -0.060 0.000 2.329 87 N HA -0.073 4.667 4.740 -0.001 0.000 0.237 87 N C 0.448 175.950 175.510 -0.013 0.000 1.258 87 N CA 0.425 53.449 53.050 -0.042 0.000 0.866 87 N CB 0.754 39.185 38.487 -0.094 0.000 1.102 87 N HN 0.076 nan 8.380 nan 0.000 0.440 88 A N 0.804 123.648 122.820 0.041 0.000 2.021 88 A HA 0.079 4.398 4.320 -0.001 0.000 0.216 88 A C 0.265 177.940 177.584 0.151 0.000 1.163 88 A CA 0.747 52.835 52.037 0.085 0.000 0.676 88 A CB -0.042 19.012 19.000 0.090 0.000 0.818 88 A HN 0.548 nan 8.150 nan 0.000 0.453 89 F N 0.208 120.136 119.950 -0.038 0.000 2.561 89 F HA 0.541 5.068 4.527 -0.001 0.000 0.313 89 F C -1.527 174.239 175.800 -0.057 0.000 1.126 89 F CA -1.420 56.549 58.000 -0.052 0.000 0.918 89 F CB 1.498 40.452 39.000 -0.075 0.000 1.199 89 F HN -0.055 nan 8.300 nan 0.000 0.444 90 N N 3.241 121.315 118.700 -1.043 0.000 2.314 90 N HA 0.212 4.952 4.740 -0.001 0.000 0.294 90 N C -0.152 174.712 175.510 -1.076 0.000 1.029 90 N CA -0.392 52.233 53.050 -0.708 0.000 0.845 90 N CB 2.203 40.431 38.487 -0.432 0.000 1.321 90 N HN 0.569 nan 8.380 nan 0.000 0.481 91 S N 0.659 116.086 115.700 -0.454 0.000 2.522 91 S HA 0.065 4.534 4.470 -0.001 0.000 0.227 91 S C 0.191 174.883 174.600 0.153 0.000 0.986 91 S CA 0.436 58.491 58.200 -0.242 0.000 0.929 91 S CB -0.095 62.894 63.200 -0.351 0.000 0.769 91 S HN 0.518 nan 8.310 nan 0.000 0.529 92 F N 0.810 120.920 119.950 0.267 0.000 2.508 92 F HA 0.692 5.219 4.527 -0.001 0.000 0.325 92 F C 0.230 176.180 175.800 0.250 0.000 1.090 92 F CA -0.431 57.812 58.000 0.404 0.000 0.945 92 F CB 1.444 40.723 39.000 0.466 0.000 1.156 92 F HN 0.000 nan 8.300 nan 0.000 0.463 93 G N 4.392 112.784 108.800 -0.680 0.000 2.660 93 G HA2 0.656 4.616 3.960 -0.001 0.000 0.290 93 G HA3 0.656 4.616 3.960 -0.001 0.000 0.290 93 G C -1.996 172.438 174.900 -0.776 0.000 1.432 93 G CA -1.104 43.702 45.100 -0.490 0.000 0.807 93 G HN 0.669 nan 8.290 nan 0.000 0.485 94 R N -0.564 119.666 120.500 -0.449 0.000 2.725 94 R HA 0.805 5.144 4.340 -0.001 0.000 0.277 94 R C -1.266 174.562 176.300 -0.787 0.000 0.987 94 R CA -0.750 55.081 56.100 -0.448 0.000 0.901 94 R CB 2.518 32.860 30.300 0.069 0.000 1.207 94 R HN 0.607 nan 8.270 nan 0.000 0.463 95 T N -0.168 113.893 114.554 -0.821 0.000 2.762 95 T HA 0.813 5.163 4.350 -0.001 0.000 0.301 95 T C -1.815 172.702 174.700 -0.304 0.000 1.299 95 T CA -0.350 61.218 62.100 -0.887 0.000 1.005 95 T CB 1.956 70.484 68.868 -0.568 0.000 1.377 95 T HN 0.741 nan 8.240 nan 0.000 0.504 96 A N 0.935 123.793 122.820 0.064 0.000 2.609 96 A HA 0.782 5.102 4.320 -0.001 0.000 0.291 96 A C -0.320 177.438 177.584 0.290 0.000 1.096 96 A CA -0.463 51.755 52.037 0.303 0.000 0.684 96 A CB 1.108 20.489 19.000 0.635 0.000 1.282 96 A HN 1.081 nan 8.150 nan 0.000 0.412 97 T N -0.050 114.679 114.554 0.293 0.000 2.817 97 T HA 0.541 4.890 4.350 -0.001 0.000 0.293 97 T C 0.483 175.235 174.700 0.086 0.000 0.964 97 T CA 0.299 62.539 62.100 0.234 0.000 1.085 97 T CB 0.444 69.467 68.868 0.258 0.000 0.921 97 T HN 1.490 nan 8.240 nan 0.000 0.502 98 T N 1.545 116.116 114.554 0.028 0.000 2.928 98 T HA 0.122 4.472 4.350 -0.001 0.000 0.305 98 T C 0.719 175.444 174.700 0.041 0.000 1.035 98 T CA -0.619 61.434 62.100 -0.078 0.000 1.145 98 T CB -0.124 68.733 68.868 -0.019 0.000 0.963 98 T HN 0.425 nan 8.240 nan 0.000 0.545 99 F N 1.542 121.511 119.950 0.032 0.000 2.333 99 F HA 0.010 4.536 4.527 -0.001 0.000 0.300 99 F C 1.969 177.789 175.800 0.034 0.000 1.083 99 F CA 0.322 58.344 58.000 0.036 0.000 1.395 99 F CB -0.797 38.221 39.000 0.030 0.000 1.056 99 F HN 0.701 nan 8.300 nan 0.000 0.529 100 D N 0.417 120.920 120.400 0.170 0.000 2.237 100 D HA 0.028 4.668 4.640 -0.001 0.000 0.267 100 D C 2.239 178.586 176.300 0.078 0.000 1.226 100 D CA 0.763 54.827 54.000 0.107 0.000 0.947 100 D CB -1.028 39.816 40.800 0.073 0.000 0.941 100 D HN 0.088 nan 8.370 nan 0.000 0.333 101 A N 0.206 123.056 122.820 0.050 0.000 1.978 101 A HA 0.137 4.456 4.320 -0.001 0.000 0.220 101 A C 1.968 179.567 177.584 0.025 0.000 1.170 101 A CA 2.561 54.616 52.037 0.031 0.000 0.636 101 A CB -1.376 17.632 19.000 0.012 0.000 0.810 101 A HN 1.009 nan 8.150 nan 0.000 0.448 102 G N -0.869 107.956 108.800 0.043 0.000 2.272 102 G HA2 -0.235 3.725 3.960 -0.001 0.000 0.280 102 G HA3 -0.235 3.725 3.960 -0.001 0.000 0.280 102 G C -0.162 174.747 174.900 0.014 0.000 1.067 102 G CA 0.634 45.765 45.100 0.051 0.000 0.902 102 G HN 0.819 nan 8.290 nan 0.000 0.500 103 E N -0.272 119.924 120.200 -0.006 0.000 2.238 103 E HA 0.651 5.000 4.350 -0.001 0.000 0.267 103 E C 0.559 177.132 176.600 -0.044 0.000 0.887 103 E CA -1.404 54.931 56.400 -0.109 0.000 0.769 103 E CB 1.307 30.911 29.700 -0.160 0.000 1.187 103 E HN 0.419 nan 8.360 nan 0.000 0.416 104 W N 2.179 123.464 121.300 -0.025 0.000 2.647 104 W HA 0.674 5.334 4.660 -0.000 0.000 0.353 104 W C -0.936 175.541 176.519 -0.070 0.000 1.080 104 W CA -0.949 56.367 57.345 -0.049 0.000 1.208 104 W CB 0.747 30.168 29.460 -0.064 0.000 1.396 104 W HN 0.543 nan 8.180 nan 0.000 0.573 105 T N 0.025 114.677 114.554 0.164 0.000 2.916 105 T HA 0.674 5.024 4.350 -0.001 0.000 0.305 105 T C -1.780 172.924 174.700 0.007 0.000 1.119 105 T CA -0.739 61.354 62.100 -0.012 0.000 1.008 105 T CB 2.225 71.021 68.868 -0.121 0.000 1.129 105 T HN 0.569 nan 8.240 nan 0.000 0.480 106 L N 1.886 123.056 121.223 -0.089 0.000 2.422 106 L HA 0.587 4.926 4.340 -0.001 0.000 0.264 106 L C -1.320 175.358 176.870 -0.320 0.000 0.984 106 L CA -0.510 54.251 54.840 -0.133 0.000 0.819 106 L CB 2.074 44.171 42.059 0.064 0.000 1.330 106 L HN 0.856 nan 8.230 nan 0.000 0.410 107 H N 3.207 122.300 119.070 0.038 0.000 2.595 107 H HA 0.541 5.097 4.556 -0.001 0.000 0.313 107 H C -0.641 174.730 175.328 0.072 0.000 1.023 107 H CA -0.214 55.876 56.048 0.071 0.000 1.218 107 H CB 1.815 31.622 29.762 0.074 0.000 1.403 107 H HN 0.688 nan 8.280 nan 0.000 0.477 108 T N 1.624 116.267 114.554 0.148 0.000 2.618 108 T HA 0.502 4.851 4.350 -0.001 0.000 0.293 108 T C -0.992 173.707 174.700 -0.002 0.000 1.093 108 T CA -0.454 61.718 62.100 0.120 0.000 1.061 108 T CB 1.141 70.084 68.868 0.125 0.000 1.498 108 T HN 0.345 nan 8.240 nan 0.000 0.494 109 V N 0.406 120.278 119.914 -0.071 0.000 2.864 109 V HA 0.755 4.875 4.120 -0.001 0.000 0.314 109 V C -0.326 175.631 176.094 -0.228 0.000 1.073 109 V CA -1.126 61.017 62.300 -0.262 0.000 0.956 109 V CB 1.462 33.003 31.823 -0.471 0.000 1.023 109 V HN 0.984 nan 8.190 nan 0.000 0.435 110 K N 4.737 124.972 120.400 -0.274 0.000 2.416 110 K HA 0.359 4.678 4.320 -0.001 0.000 0.283 110 K C -2.247 174.122 176.600 -0.386 0.000 1.037 110 K CA -1.309 54.729 56.287 -0.416 0.000 0.995 110 K CB 0.692 32.864 32.500 -0.547 0.000 0.938 110 K HN 0.727 nan 8.250 nan 0.000 0.475 111 P HA 0.072 nan 4.420 nan 0.000 0.271 111 P C -0.189 176.919 177.300 -0.321 0.000 1.218 111 P CA -0.343 62.548 63.100 -0.348 0.000 0.780 111 P CB 1.065 32.577 31.700 -0.313 0.000 0.901 112 G N 1.291 109.896 108.800 -0.326 0.000 2.562 112 G HA2 0.371 4.331 3.960 -0.001 0.000 0.275 112 G HA3 0.371 4.331 3.960 -0.001 0.000 0.275 112 G C -0.424 174.348 174.900 -0.213 0.000 1.196 112 G CA -0.595 44.358 45.100 -0.246 0.000 0.908 112 G HN 0.366 nan 8.290 nan 0.000 0.524 113 V N 0.159 119.993 119.914 -0.134 0.000 2.614 113 V HA 0.404 4.523 4.120 -0.001 0.000 0.291 113 V C 0.675 176.733 176.094 -0.061 0.000 1.049 113 V CA -0.265 61.994 62.300 -0.069 0.000 1.038 113 V CB 0.889 32.695 31.823 -0.028 0.000 0.980 113 V HN 0.751 nan 8.190 nan 0.000 0.481 114 V N 2.199 122.109 119.914 -0.006 0.000 2.914 114 V HA 0.715 4.835 4.120 -0.001 0.000 0.314 114 V C -0.447 175.691 176.094 0.073 0.000 1.084 114 V CA -1.073 61.247 62.300 0.033 0.000 0.963 114 V CB 2.248 34.111 31.823 0.066 0.000 1.025 114 V HN 0.720 nan 8.190 nan 0.000 0.432 115 N N 3.367 122.102 118.700 0.059 0.000 2.518 115 N HA 0.382 5.122 4.740 -0.001 0.000 0.283 115 N C -0.176 175.364 175.510 0.051 0.000 1.119 115 N CA -0.272 52.807 53.050 0.048 0.000 0.983 115 N CB 0.775 39.281 38.487 0.032 0.000 1.139 115 N HN 1.048 nan 8.380 nan 0.000 0.465 116 N N 0.301 119.021 118.700 0.033 0.000 2.364 116 N HA 0.192 4.932 4.740 -0.001 0.000 0.264 116 N C 0.747 176.262 175.510 0.008 0.000 1.263 116 N CA -0.244 52.813 53.050 0.013 0.000 0.959 116 N CB 0.050 38.534 38.487 -0.005 0.000 1.204 116 N HN 0.410 nan 8.380 nan 0.000 0.550 117 A N -0.062 122.756 122.820 -0.004 0.000 1.948 117 A HA -0.063 4.257 4.320 -0.001 0.000 0.220 117 A C 2.003 179.588 177.584 0.002 0.000 1.177 117 A CA 2.304 54.340 52.037 -0.002 0.000 0.636 117 A CB -1.450 17.544 19.000 -0.010 0.000 0.815 117 A HN 0.927 nan 8.150 nan 0.000 0.449 118 A N -2.029 120.791 122.820 0.000 0.000 2.235 118 A HA 0.406 4.726 4.320 -0.001 0.000 0.208 118 A C 1.783 179.370 177.584 0.005 0.000 1.172 118 A CA 1.195 53.233 52.037 0.002 0.000 0.786 118 A CB -0.985 18.015 19.000 -0.000 0.000 0.804 118 A HN 1.953 nan 8.150 nan 0.000 0.479 119 G N -1.790 107.015 108.800 0.008 0.000 2.157 119 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.248 119 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.248 119 G C 0.111 175.018 174.900 0.012 0.000 0.979 119 G CA 0.108 45.214 45.100 0.011 0.000 0.650 119 G HN 0.839 nan 8.290 nan 0.000 0.529 120 V N 1.605 121.527 119.914 0.012 0.000 2.509 120 V HA 0.534 4.654 4.120 -0.001 0.000 0.284 120 V C -1.705 174.403 176.094 0.024 0.000 1.047 120 V CA -1.800 60.508 62.300 0.014 0.000 0.952 120 V CB 1.625 33.454 31.823 0.010 0.000 0.988 120 V HN 0.125 nan 8.190 nan 0.000 0.469 121 P HA 0.330 nan 4.420 nan 0.000 0.276 121 P C -0.635 176.703 177.300 0.063 0.000 1.230 121 P CA -0.162 62.963 63.100 0.042 0.000 0.776 121 P CB 0.512 32.231 31.700 0.032 0.000 0.888 122 M N 1.831 121.491 119.600 0.101 0.000 2.423 122 M HA 0.565 5.045 4.480 -0.001 0.000 0.335 122 M C 0.595 177.033 176.300 0.230 0.000 1.177 122 M CA -0.933 54.462 55.300 0.158 0.000 1.038 122 M CB 1.725 34.429 32.600 0.173 0.000 1.641 122 M HN 0.293 nan 8.290 nan 0.000 0.455 123 A N 2.681 125.692 122.820 0.317 0.000 2.406 123 A HA 0.461 4.780 4.320 -0.001 0.000 0.243 123 A C -2.435 175.398 177.584 0.415 0.000 1.082 123 A CA -1.086 51.159 52.037 0.346 0.000 0.786 123 A CB -0.820 18.402 19.000 0.369 0.000 1.029 123 A HN 0.446 nan 8.150 nan 0.000 0.495 124 P HA 0.208 nan 4.420 nan 0.000 0.265 124 P C -0.593 176.767 177.300 0.100 0.000 1.193 124 P CA 0.849 63.999 63.100 0.082 0.000 0.765 124 P CB 0.314 32.036 31.700 0.037 0.000 0.823 125 H N 1.128 120.130 119.070 -0.113 0.000 3.003 125 H HA 0.501 5.056 4.556 -0.001 0.000 0.327 125 H C -1.501 173.681 175.328 -0.243 0.000 1.353 125 H CA -0.957 54.837 56.048 -0.423 0.000 1.142 125 H CB 0.606 29.755 29.762 -1.022 0.000 1.864 125 H HN 0.164 nan 8.280 nan 0.000 0.529 126 I N 2.009 122.444 120.570 -0.224 0.000 2.433 126 I HA 0.194 4.364 4.170 -0.001 0.000 0.292 126 I C -0.373 175.761 176.117 0.028 0.000 1.001 126 I CA -0.884 60.357 61.300 -0.099 0.000 1.119 126 I CB 1.738 39.666 38.000 -0.121 0.000 1.289 126 I HN 0.381 nan 8.210 nan 0.000 0.438 127 N N 7.443 126.250 118.700 0.177 0.000 2.444 127 N HA 0.545 5.285 4.740 -0.001 0.000 0.271 127 N C -0.755 174.889 175.510 0.224 0.000 1.069 127 N CA -0.129 53.081 53.050 0.266 0.000 0.965 127 N CB 2.230 40.947 38.487 0.384 0.000 1.092 127 N HN 0.439 nan 8.380 nan 0.000 0.476 128 I N 0.614 121.319 120.570 0.225 0.000 2.689 128 I HA 0.251 4.421 4.170 -0.001 0.000 0.299 128 I C -0.248 175.999 176.117 0.217 0.000 1.059 128 I CA -0.603 60.784 61.300 0.144 0.000 1.055 128 I CB 2.073 40.114 38.000 0.068 0.000 1.243 128 I HN 0.240 nan 8.210 nan 0.000 0.425 129 S N 5.171 120.944 115.700 0.121 0.000 2.561 129 S HA 0.603 5.072 4.470 -0.001 0.000 0.303 129 S C -1.024 173.474 174.600 -0.170 0.000 1.110 129 S CA -0.442 57.766 58.200 0.012 0.000 1.034 129 S CB 1.792 65.067 63.200 0.125 0.000 1.010 129 S HN 0.389 nan 8.310 nan 0.000 0.482 130 L N 4.064 125.086 121.223 -0.335 0.000 2.322 130 L HA 0.788 5.128 4.340 -0.001 0.000 0.281 130 L C -1.816 174.795 176.870 -0.431 0.000 1.014 130 L CA -0.193 54.494 54.840 -0.255 0.000 0.815 130 L CB 0.319 42.277 42.059 -0.169 0.000 1.247 130 L HN 0.519 nan 8.230 nan 0.000 0.421 131 F N 4.119 124.102 119.950 0.054 0.000 2.561 131 F HA 0.953 5.479 4.527 -0.001 0.000 0.321 131 F C 0.303 176.150 175.800 0.078 0.000 1.065 131 F CA -0.049 58.004 58.000 0.088 0.000 0.934 131 F CB 2.094 41.200 39.000 0.176 0.000 1.215 131 F HN 0.791 nan 8.300 nan 0.000 0.471 132 A N 1.523 124.470 122.820 0.213 0.000 2.517 132 A HA 0.494 4.814 4.320 -0.001 0.000 0.296 132 A C -1.253 176.361 177.584 0.050 0.000 0.983 132 A CA -1.081 51.028 52.037 0.120 0.000 0.634 132 A CB 0.979 20.039 19.000 0.100 0.000 1.341 132 A HN 0.826 nan 8.150 nan 0.000 0.438 133 R N 0.402 120.910 120.500 0.014 0.000 2.522 133 R HA 0.402 4.741 4.340 -0.001 0.000 0.284 133 R C 1.116 177.408 176.300 -0.014 0.000 1.032 133 R CA 1.751 57.835 56.100 -0.027 0.000 1.049 133 R CB 0.041 30.305 30.300 -0.061 0.000 0.956 133 R HN 2.536 nan 8.270 nan 0.000 0.422 134 G N 3.836 112.623 108.800 -0.022 0.000 2.195 134 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.246 134 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.246 134 G C 0.150 175.031 174.900 -0.031 0.000 0.984 134 G CA 0.143 45.231 45.100 -0.021 0.000 0.633 134 G HN 0.580 nan 8.290 nan 0.000 0.525 135 I N 2.128 122.678 120.570 -0.033 0.000 2.337 135 I HA 0.220 4.390 4.170 -0.001 0.000 0.285 135 I C 0.995 177.086 176.117 -0.042 0.000 1.041 135 I CA -0.923 60.339 61.300 -0.063 0.000 1.199 135 I CB 1.046 38.996 38.000 -0.083 0.000 1.370 135 I HN -0.041 nan 8.210 nan 0.000 0.470 136 N N 5.141 123.809 118.700 -0.053 0.000 2.104 136 N HA -0.049 4.691 4.740 -0.001 0.000 0.190 136 N C 0.415 175.911 175.510 -0.023 0.000 1.024 136 N CA 1.474 54.504 53.050 -0.033 0.000 0.853 136 N CB 0.554 39.017 38.487 -0.040 0.000 1.008 136 N HN 0.525 nan 8.380 nan 0.000 0.424 137 I N 1.565 122.086 120.570 -0.080 0.000 2.533 137 I HA 0.074 4.244 4.170 -0.001 0.000 0.290 137 I C -0.323 175.629 176.117 -0.275 0.000 1.056 137 I CA -0.912 60.314 61.300 -0.124 0.000 1.057 137 I CB 1.433 39.328 38.000 -0.176 0.000 1.240 137 I HN 0.152 nan 8.210 nan 0.000 0.423 138 H N 6.816 125.666 119.070 -0.367 0.000 2.948 138 H HA 0.167 4.723 4.556 -0.001 0.000 0.351 138 H C -1.273 173.633 175.328 -0.704 0.000 1.079 138 H CA -0.164 55.458 56.048 -0.710 0.000 1.407 138 H CB 0.416 29.363 29.762 -1.358 0.000 1.373 138 H HN 0.472 nan 8.280 nan 0.000 0.605 139 L N 3.229 124.053 121.223 -0.664 0.000 2.307 139 L HA 0.226 4.565 4.340 -0.001 0.000 0.282 139 L C 0.410 177.005 176.870 -0.459 0.000 1.051 139 L CA -0.638 53.796 54.840 -0.677 0.000 0.804 139 L CB 0.907 42.372 42.059 -0.989 0.000 1.197 139 L HN 0.576 nan 8.230 nan 0.000 0.431 140 H N 1.154 120.199 119.070 -0.041 0.000 2.457 140 H HA 0.543 5.099 4.556 -0.001 0.000 0.335 140 H C -0.372 175.186 175.328 0.385 0.000 1.115 140 H CA -0.168 56.005 56.048 0.209 0.000 1.219 140 H CB 2.272 32.190 29.762 0.261 0.000 1.471 140 H HN 0.531 nan 8.280 nan 0.000 0.491 141 T N 1.908 116.788 114.554 0.543 0.000 2.731 141 T HA 0.531 4.881 4.350 -0.001 0.000 0.300 141 T C -1.054 173.916 174.700 0.449 0.000 1.283 141 T CA -0.750 61.590 62.100 0.401 0.000 1.005 141 T CB 1.762 70.815 68.868 0.308 0.000 1.420 141 T HN 0.612 nan 8.240 nan 0.000 0.503 142 R N 0.934 121.653 120.500 0.364 0.000 2.673 142 R HA 0.616 4.955 4.340 -0.001 0.000 0.281 142 R C -1.320 174.889 176.300 -0.151 0.000 0.991 142 R CA -0.829 55.372 56.100 0.170 0.000 0.896 142 R CB 2.120 32.548 30.300 0.214 0.000 1.201 142 R HN 0.539 nan 8.270 nan 0.000 0.457 143 L N 3.231 124.168 121.223 -0.477 0.000 2.287 143 L HA 0.508 4.848 4.340 -0.001 0.000 0.287 143 L C -1.479 174.884 176.870 -0.845 0.000 1.022 143 L CA -0.555 53.694 54.840 -0.985 0.000 0.814 143 L CB 0.573 41.944 42.059 -1.147 0.000 1.217 143 L HN 0.585 nan 8.230 nan 0.000 0.420 144 Y N 3.607 123.535 120.300 -0.620 0.000 2.528 144 Y HA 0.513 5.062 4.550 -0.001 0.000 0.335 144 Y C -0.565 174.958 175.900 -0.628 0.000 1.093 144 Y CA -0.367 57.463 58.100 -0.451 0.000 1.134 144 Y CB 1.759 40.149 38.460 -0.116 0.000 1.253 144 Y HN 0.376 nan 8.280 nan 0.000 0.478 145 F N 1.249 121.213 119.950 0.023 0.000 2.436 145 F HA 0.198 4.725 4.527 -0.001 0.000 0.340 145 F C 1.107 176.961 175.800 0.089 0.000 1.113 145 F CA -1.087 56.866 58.000 -0.080 0.000 1.022 145 F CB 0.973 39.788 39.000 -0.309 0.000 1.128 145 F HN 0.583 nan 8.300 nan 0.000 0.466 146 D N 0.669 121.263 120.400 0.324 0.000 2.263 146 D HA -0.210 4.430 4.640 -0.001 0.000 0.208 146 D C 0.790 177.223 176.300 0.221 0.000 0.971 146 D CA 1.139 55.284 54.000 0.242 0.000 0.867 146 D CB -0.509 40.420 40.800 0.215 0.000 0.929 146 D HN 0.612 nan 8.370 nan 0.000 0.492 147 D N -0.274 120.297 120.400 0.285 0.000 2.370 147 D HA -0.009 4.631 4.640 -0.001 0.000 0.230 147 D C 0.206 176.593 176.300 0.145 0.000 1.143 147 D CA -0.120 53.997 54.000 0.195 0.000 0.834 147 D CB -0.121 40.803 40.800 0.207 0.000 0.944 147 D HN 0.110 nan 8.370 nan 0.000 0.504 148 E N -0.074 120.218 120.200 0.153 0.000 3.306 148 E HA 0.277 4.626 4.350 -0.001 0.000 0.197 148 E C 1.088 177.745 176.600 0.096 0.000 0.980 148 E CA -0.181 56.289 56.400 0.118 0.000 1.259 148 E CB 0.953 30.746 29.700 0.155 0.000 1.112 148 E HN 0.277 nan 8.360 nan 0.000 0.458 149 A N 0.938 123.805 122.820 0.078 0.000 1.903 149 A HA -0.318 4.002 4.320 -0.001 0.000 0.219 149 A C 2.116 179.719 177.584 0.031 0.000 1.191 149 A CA 1.723 53.790 52.037 0.050 0.000 0.638 149 A CB -0.293 18.733 19.000 0.043 0.000 0.823 149 A HN 0.266 nan 8.150 nan 0.000 0.451 150 Q N -0.919 118.900 119.800 0.033 0.000 2.061 150 Q HA -0.139 4.201 4.340 -0.001 0.000 0.204 150 Q C 2.480 178.493 176.000 0.022 0.000 0.984 150 Q CA 1.609 57.425 55.803 0.022 0.000 0.846 150 Q CB -0.408 28.341 28.738 0.020 0.000 0.902 150 Q HN 0.711 nan 8.270 nan 0.000 0.421 151 A N 1.384 124.226 122.820 0.037 0.000 1.898 151 A HA -0.194 4.126 4.320 -0.001 0.000 0.216 151 A C 1.770 179.374 177.584 0.032 0.000 1.181 151 A CA 1.422 53.487 52.037 0.046 0.000 0.620 151 A CB -0.486 18.559 19.000 0.075 0.000 0.819 151 A HN 0.287 nan 8.150 nan 0.000 0.442 152 N N 0.868 119.581 118.700 0.021 0.000 2.094 152 N HA -0.166 4.574 4.740 -0.001 0.000 0.191 152 N C 1.828 177.291 175.510 -0.079 0.000 1.023 152 N CA 1.714 54.725 53.050 -0.066 0.000 0.857 152 N CB -0.670 37.778 38.487 -0.065 0.000 1.013 152 N HN 0.475 nan 8.380 nan 0.000 0.426 153 A N 0.981 123.780 122.820 -0.035 0.000 1.978 153 A HA -0.114 4.206 4.320 -0.001 0.000 0.220 153 A C 1.879 179.446 177.584 -0.029 0.000 1.170 153 A CA 1.356 53.374 52.037 -0.031 0.000 0.636 153 A CB -0.195 18.797 19.000 -0.014 0.000 0.810 153 A HN 0.270 nan 8.150 nan 0.000 0.448 154 K N -1.380 119.009 120.400 -0.018 0.000 2.374 154 K HA 0.118 4.437 4.320 -0.001 0.000 0.196 154 K C 0.167 176.761 176.600 -0.009 0.000 1.023 154 K CA -0.242 56.039 56.287 -0.009 0.000 1.103 154 K CB -0.104 32.398 32.500 0.004 0.000 0.848 154 K HN 0.437 nan 8.250 nan 0.000 0.528 155 C N 3.754 123.039 119.300 -0.025 0.000 2.633 155 C HA 0.084 4.544 4.460 -0.001 0.000 0.415 155 C C -0.799 174.178 174.990 -0.022 0.000 1.393 155 C CA -1.718 57.294 59.018 -0.011 0.000 1.700 155 C CB 0.471 28.186 27.740 -0.041 0.000 2.541 155 C HN 0.328 nan 8.230 nan 0.000 0.603 156 P HA -0.078 nan 4.420 nan 0.000 0.221 156 P C 1.497 178.780 177.300 -0.028 0.000 1.150 156 P CA 1.327 64.418 63.100 -0.015 0.000 0.800 156 P CB 0.065 31.759 31.700 -0.010 0.000 0.787 157 V N 0.029 119.922 119.914 -0.036 0.000 2.302 157 V HA -0.162 3.958 4.120 -0.001 0.000 0.243 157 V C 2.632 178.720 176.094 -0.011 0.000 1.036 157 V CA 1.198 63.461 62.300 -0.062 0.000 1.020 157 V CB -1.241 30.502 31.823 -0.133 0.000 0.657 157 V HN -0.003 nan 8.190 nan 0.000 0.453 158 L N 0.877 122.075 121.223 -0.042 0.000 2.042 158 L HA -0.156 4.183 4.340 -0.001 0.000 0.210 158 L C 2.150 179.000 176.870 -0.033 0.000 1.076 158 L CA 1.884 56.673 54.840 -0.085 0.000 0.749 158 L CB -1.161 40.692 42.059 -0.342 0.000 0.893 158 L HN 0.388 nan 8.230 nan 0.000 0.432 159 N N -0.738 117.940 118.700 -0.037 0.000 2.520 159 N HA -0.121 4.619 4.740 -0.001 0.000 0.185 159 N C 1.722 177.234 175.510 0.004 0.000 1.068 159 N CA 0.666 53.705 53.050 -0.018 0.000 0.911 159 N CB 0.008 38.483 38.487 -0.020 0.000 0.961 159 N HN 0.408 nan 8.380 nan 0.000 0.446 160 L N 0.876 122.110 121.223 0.018 0.000 2.478 160 L HA 0.110 4.450 4.340 -0.001 0.000 0.223 160 L C 0.599 177.507 176.870 0.064 0.000 1.140 160 L CA 0.292 55.154 54.840 0.036 0.000 0.842 160 L CB 0.023 42.102 42.059 0.034 0.000 0.953 160 L HN 0.033 nan 8.230 nan 0.000 0.452 161 I N 0.039 120.652 120.570 0.072 0.000 2.396 161 I HA -0.022 4.148 4.170 -0.001 0.000 0.289 161 I C 1.322 177.459 176.117 0.033 0.000 1.056 161 I CA -0.108 61.235 61.300 0.072 0.000 1.365 161 I CB 1.051 39.096 38.000 0.075 0.000 1.407 161 I HN 0.143 nan 8.210 nan 0.000 0.509 162 E N 4.468 124.685 120.200 0.029 0.000 2.021 162 E HA -0.186 4.164 4.350 -0.001 0.000 0.200 162 E C 0.195 176.799 176.600 0.006 0.000 1.015 162 E CA 1.102 57.512 56.400 0.016 0.000 0.824 162 E CB 0.027 29.736 29.700 0.015 0.000 0.762 162 E HN 0.573 nan 8.360 nan 0.000 0.454 163 Q N 0.577 120.379 119.800 0.002 0.000 2.314 163 Q HA 0.109 4.449 4.340 -0.001 0.000 0.257 163 Q C -1.914 174.081 176.000 -0.009 0.000 0.975 163 Q CA -1.698 54.102 55.803 -0.005 0.000 0.933 163 Q CB 1.064 29.796 28.738 -0.009 0.000 1.195 163 Q HN 0.011 nan 8.270 nan 0.000 0.426 164 P HA -0.225 nan 4.420 nan 0.000 0.217 164 P C 0.734 178.024 177.300 -0.016 0.000 1.151 164 P CA 1.471 64.563 63.100 -0.014 0.000 0.849 164 P CB 0.471 32.164 31.700 -0.012 0.000 0.787 165 Q N -0.935 118.855 119.800 -0.017 0.000 2.226 165 Q HA -0.098 4.242 4.340 -0.001 0.000 0.204 165 Q C 2.065 178.049 176.000 -0.027 0.000 0.975 165 Q CA 1.274 57.065 55.803 -0.020 0.000 0.866 165 Q CB -0.624 28.102 28.738 -0.020 0.000 0.915 165 Q HN 0.331 nan 8.270 nan 0.000 0.440 166 R N 0.084 120.566 120.500 -0.030 0.000 2.153 166 R HA 0.071 4.410 4.340 -0.001 0.000 0.218 166 R C 2.095 178.371 176.300 -0.040 0.000 1.072 166 R CA 0.687 56.759 56.100 -0.045 0.000 0.990 166 R CB -0.072 30.198 30.300 -0.051 0.000 0.889 166 R HN 0.215 nan 8.270 nan 0.000 0.452 167 R N 0.996 121.482 120.500 -0.024 0.000 2.081 167 R HA -0.129 4.211 4.340 -0.001 0.000 0.235 167 R C 1.911 178.206 176.300 -0.009 0.000 1.131 167 R CA 1.300 57.387 56.100 -0.022 0.000 0.960 167 R CB -0.157 30.119 30.300 -0.040 0.000 0.856 167 R HN 0.256 nan 8.270 nan 0.000 0.436 168 E N -0.135 120.062 120.200 -0.005 0.000 2.273 168 E HA -0.180 4.169 4.350 -0.001 0.000 0.198 168 E C 1.809 178.436 176.600 0.045 0.000 1.002 168 E CA 1.711 58.122 56.400 0.018 0.000 0.828 168 E CB 0.009 29.713 29.700 0.008 0.000 0.747 168 E HN 0.461 nan 8.360 nan 0.000 0.491 169 T N -1.563 113.002 114.554 0.018 0.000 3.007 169 T HA -0.062 4.287 4.350 -0.001 0.000 0.270 169 T C 1.568 176.360 174.700 0.152 0.000 1.107 169 T CA 0.580 62.685 62.100 0.008 0.000 1.118 169 T CB -0.067 68.745 68.868 -0.095 0.000 0.889 169 T HN 0.118 nan 8.240 nan 0.000 0.506 170 L N -0.233 121.116 121.223 0.210 0.000 2.592 170 L HA 0.440 4.780 4.340 -0.001 0.000 0.227 170 L C 0.224 177.294 176.870 0.334 0.000 1.127 170 L CA -0.098 54.965 54.840 0.372 0.000 0.884 170 L CB -0.074 42.152 42.059 0.278 0.000 1.065 170 L HN 0.262 nan 8.230 nan 0.000 0.457 171 I N 0.652 121.382 120.570 0.267 0.000 2.315 171 I HA 0.277 4.447 4.170 -0.001 0.000 0.291 171 I C 0.594 176.861 176.117 0.249 0.000 1.006 171 I CA -0.092 61.316 61.300 0.180 0.000 1.265 171 I CB 1.432 39.507 38.000 0.124 0.000 1.387 171 I HN -0.082 nan 8.210 nan 0.000 0.475 172 A N 5.130 128.036 122.820 0.143 0.000 2.331 172 A HA 0.715 5.035 4.320 -0.001 0.000 0.283 172 A C 0.243 178.009 177.584 0.303 0.000 1.142 172 A CA -0.588 51.599 52.037 0.249 0.000 0.812 172 A CB 0.350 19.367 19.000 0.028 0.000 1.074 172 A HN 0.699 nan 8.150 nan 0.000 0.497 173 K N 2.542 123.112 120.400 0.284 0.000 2.253 173 K HA 0.444 4.764 4.320 -0.001 0.000 0.277 173 K C 0.190 176.916 176.600 0.210 0.000 1.053 173 K CA -0.547 55.877 56.287 0.227 0.000 0.892 173 K CB 0.386 32.967 32.500 0.135 0.000 1.102 173 K HN 0.915 nan 8.250 nan 0.000 0.469 174 R N 1.245 121.846 120.500 0.169 0.000 2.623 174 R HA 0.354 4.693 4.340 -0.001 0.000 0.271 174 R C 0.154 176.369 176.300 -0.142 0.000 1.043 174 R CA 0.722 56.694 56.100 -0.215 0.000 1.083 174 R CB -0.219 29.909 30.300 -0.288 0.000 0.974 174 R HN 1.005 nan 8.270 nan 0.000 0.436 175 C N 0.458 119.637 119.300 -0.202 0.000 3.292 175 C HA 0.677 5.136 4.460 -0.001 0.000 0.369 175 C C -0.958 173.955 174.990 -0.128 0.000 1.664 175 C CA -1.003 57.948 59.018 -0.112 0.000 1.204 175 C CB 1.463 29.171 27.740 -0.055 0.000 1.978 175 C HN 0.900 nan 8.230 nan 0.000 0.435 176 E N -0.180 119.974 120.200 -0.076 0.000 2.275 176 E HA 0.687 5.036 4.350 -0.001 0.000 0.270 176 E C -1.890 174.689 176.600 -0.034 0.000 0.882 176 E CA -0.435 55.930 56.400 -0.059 0.000 0.758 176 E CB 2.272 31.942 29.700 -0.049 0.000 1.195 176 E HN 0.633 nan 8.360 nan 0.000 0.419 177 V N 4.739 124.640 119.914 -0.021 0.000 2.409 177 V HA 0.233 4.353 4.120 -0.001 0.000 0.290 177 V C -0.514 175.583 176.094 0.006 0.000 1.017 177 V CA -0.653 61.644 62.300 -0.007 0.000 0.841 177 V CB 1.576 33.396 31.823 -0.004 0.000 1.003 177 V HN 0.953 nan 8.190 nan 0.000 0.426 178 D N 4.209 124.611 120.400 0.004 0.000 2.746 178 D HA -0.191 4.449 4.640 -0.001 0.000 0.236 178 D C 1.296 177.598 176.300 0.004 0.000 1.129 178 D CA 1.280 55.285 54.000 0.007 0.000 0.691 178 D CB -0.837 39.973 40.800 0.018 0.000 1.077 178 D HN 1.416 nan 8.370 nan 0.000 0.432 179 G N 0.397 109.195 108.800 -0.004 0.000 2.166 179 G HA2 -0.378 3.582 3.960 -0.001 0.000 0.260 179 G HA3 -0.378 3.582 3.960 -0.001 0.000 0.260 179 G C 0.290 175.187 174.900 -0.006 0.000 0.986 179 G CA 1.194 46.289 45.100 -0.007 0.000 0.683 179 G HN 0.632 nan 8.290 nan 0.000 0.527 180 K N 0.700 121.100 120.400 0.001 0.000 2.156 180 K HA 0.572 4.891 4.320 -0.001 0.000 0.254 180 K C 0.301 176.894 176.600 -0.011 0.000 0.950 180 K CA -0.293 56.001 56.287 0.011 0.000 0.849 180 K CB 0.788 33.314 32.500 0.042 0.000 1.100 180 K HN 0.028 nan 8.250 nan 0.000 0.434 181 T N 2.061 116.606 114.554 -0.015 0.000 2.834 181 T HA 0.393 4.743 4.350 -0.001 0.000 0.298 181 T C -0.277 174.388 174.700 -0.058 0.000 0.966 181 T CA -0.440 61.615 62.100 -0.075 0.000 1.141 181 T CB 1.021 69.846 68.868 -0.072 0.000 0.905 181 T HN 0.640 nan 8.240 nan 0.000 0.535 182 A N 2.929 125.656 122.820 -0.154 0.000 2.485 182 A HA 0.863 5.183 4.320 -0.001 0.000 0.292 182 A C -1.780 175.688 177.584 -0.193 0.000 1.147 182 A CA -0.969 51.031 52.037 -0.062 0.000 0.750 182 A CB 1.398 20.381 19.000 -0.029 0.000 1.331 182 A HN 0.767 nan 8.150 nan 0.000 0.419 183 Y N -0.538 119.807 120.300 0.074 0.000 2.441 183 Y HA 0.560 5.110 4.550 -0.001 0.000 0.334 183 Y C 0.008 175.945 175.900 0.062 0.000 1.061 183 Y CA -0.446 57.720 58.100 0.109 0.000 1.032 183 Y CB 2.005 40.589 38.460 0.207 0.000 1.266 183 Y HN 0.800 nan 8.280 nan 0.000 0.441 184 R N 3.049 123.677 120.500 0.213 0.000 2.407 184 R HA 0.614 4.954 4.340 -0.001 0.000 0.303 184 R C -2.015 174.436 176.300 0.253 0.000 0.981 184 R CA -0.587 55.585 56.100 0.119 0.000 0.905 184 R CB 0.831 31.163 30.300 0.053 0.000 1.099 184 R HN 0.653 nan 8.270 nan 0.000 0.459 185 F N 4.336 124.306 119.950 0.033 0.000 2.828 185 F HA 0.328 4.854 4.527 -0.001 0.000 0.355 185 F C -1.330 174.577 175.800 0.179 0.000 1.200 185 F CA -0.939 57.135 58.000 0.123 0.000 1.062 185 F CB 1.063 40.168 39.000 0.176 0.000 1.351 185 F HN 0.502 nan 8.300 nan 0.000 0.504 186 D N 5.938 126.228 120.400 -0.185 0.000 2.210 186 D HA 0.440 5.079 4.640 -0.001 0.000 0.249 186 D C -0.134 175.972 176.300 -0.324 0.000 1.062 186 D CA 0.176 54.115 54.000 -0.101 0.000 0.891 186 D CB 2.279 43.137 40.800 0.096 0.000 1.186 186 D HN 0.418 nan 8.370 nan 0.000 0.432 187 I N 1.967 122.481 120.570 -0.093 0.000 2.378 187 I HA 0.293 4.462 4.170 -0.001 0.000 0.291 187 I C 0.280 176.455 176.117 0.097 0.000 0.992 187 I CA -0.654 60.598 61.300 -0.080 0.000 1.154 187 I CB 1.217 39.247 38.000 0.050 0.000 1.315 187 I HN -0.038 nan 8.210 nan 0.000 0.448 188 R N 6.564 127.091 120.500 0.043 0.000 2.275 188 R HA 0.445 4.785 4.340 -0.001 0.000 0.326 188 R C 0.712 177.095 176.300 0.139 0.000 0.973 188 R CA -0.497 55.664 56.100 0.101 0.000 0.854 188 R CB 1.461 31.768 30.300 0.012 0.000 1.156 188 R HN 0.684 nan 8.270 nan 0.000 0.487 189 I N 0.800 121.501 120.570 0.219 0.000 2.226 189 I HA -0.256 3.914 4.170 -0.001 0.000 0.245 189 I C 1.086 177.341 176.117 0.231 0.000 1.100 189 I CA 1.575 63.047 61.300 0.286 0.000 1.374 189 I CB 0.054 38.140 38.000 0.143 0.000 1.057 189 I HN 0.537 nan 8.210 nan 0.000 0.413 190 Q N -0.440 119.433 119.800 0.121 0.000 2.418 190 Q HA 0.467 4.807 4.340 -0.001 0.000 0.282 190 Q C -0.359 175.656 176.000 0.026 0.000 1.044 190 Q CA 0.092 55.938 55.803 0.071 0.000 0.813 190 Q CB 2.378 31.149 28.738 0.055 0.000 1.428 190 Q HN 0.333 nan 8.270 nan 0.000 0.402 191 G N 1.969 110.773 108.800 0.006 0.000 2.527 191 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.227 191 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.227 191 G C -0.784 174.096 174.900 -0.033 0.000 1.291 191 G CA -0.115 44.975 45.100 -0.017 0.000 0.904 191 G HN 0.725 nan 8.290 nan 0.000 0.577 192 E N 1.575 121.747 120.200 -0.047 0.000 2.729 192 E HA 0.331 4.681 4.350 -0.001 0.000 0.246 192 E C 1.382 177.941 176.600 -0.068 0.000 0.984 192 E CA 1.422 57.788 56.400 -0.057 0.000 0.951 192 E CB -0.596 29.064 29.700 -0.068 0.000 0.914 192 E HN 2.302 nan 8.360 nan 0.000 0.509 193 G N 4.017 112.778 108.800 -0.066 0.000 2.221 193 G HA2 -0.357 3.602 3.960 -0.001 0.000 0.265 193 G HA3 -0.357 3.602 3.960 -0.001 0.000 0.265 193 G C 0.098 174.941 174.900 -0.094 0.000 1.041 193 G CA 0.516 45.569 45.100 -0.078 0.000 0.807 193 G HN 0.678 nan 8.290 nan 0.000 0.502 194 E N 0.624 120.773 120.200 -0.085 0.000 2.529 194 E HA 0.258 4.608 4.350 -0.001 0.000 0.259 194 E C 0.711 177.178 176.600 -0.222 0.000 0.966 194 E CA 0.432 56.771 56.400 -0.101 0.000 0.937 194 E CB 0.271 29.933 29.700 -0.063 0.000 0.923 194 E HN 0.241 nan 8.360 nan 0.000 0.468 195 T N 3.304 117.642 114.554 -0.360 0.000 2.919 195 T HA 0.095 4.445 4.350 -0.001 0.000 0.302 195 T C -0.168 173.954 174.700 -0.963 0.000 1.031 195 T CA -0.690 61.054 62.100 -0.594 0.000 1.127 195 T CB 0.956 69.431 68.868 -0.654 0.000 0.952 195 T HN 0.265 nan 8.240 nan 0.000 0.540 196 V N 4.512 124.029 119.914 -0.662 0.000 2.529 196 V HA 0.171 4.291 4.120 -0.001 0.000 0.292 196 V C -0.312 175.241 176.094 -0.901 0.000 1.028 196 V CA 0.282 62.204 62.300 -0.630 0.000 1.074 196 V CB -0.577 30.982 31.823 -0.441 0.000 0.958 196 V HN 0.609 nan 8.190 nan 0.000 0.481 197 F N 4.837 124.594 119.950 -0.322 0.000 2.495 197 F HA 0.687 5.214 4.527 -0.000 0.000 0.327 197 F C -0.151 175.535 175.800 -0.190 0.000 1.103 197 F CA -1.112 56.732 58.000 -0.259 0.000 0.949 197 F CB 1.338 40.264 39.000 -0.123 0.000 1.142 197 F HN 0.244 nan 8.300 nan 0.000 0.457 198 F N 0.751 120.898 119.950 0.328 0.000 2.440 198 F HA 0.461 4.987 4.527 -0.001 0.000 0.328 198 F C -0.043 175.829 175.800 0.120 0.000 1.070 198 F CA -1.070 57.073 58.000 0.239 0.000 1.011 198 F CB 1.087 40.292 39.000 0.341 0.000 1.226 198 F HN 0.272 nan 8.300 nan 0.000 0.491 199 D N 1.100 121.673 120.400 0.288 0.000 2.629 199 D HA 0.556 5.195 4.640 -0.001 0.000 0.250 199 D C -1.201 175.131 176.300 0.054 0.000 1.126 199 D CA -0.151 53.867 54.000 0.030 0.000 0.852 199 D CB 1.061 41.884 40.800 0.037 0.000 1.335 199 D HN 0.252 nan 8.370 nan 0.000 0.518 200 F N 0.000 119.946 119.950 -0.007 0.000 2.286 200 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 200 F CA 0.000 57.962 58.000 -0.063 0.000 1.383 200 F CB 0.000 38.923 39.000 -0.128 0.000 1.145 200 F HN 0.000 nan 8.300 nan 0.000 0.574