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 3bt2_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSPDI TAASLGQKVT ITcSASSXSV SYMHWYQQKS GTSPKPWIFE DATA SEQUENCE ISKLASGVPA RFSGSGSGTS YSLTISSMEA EDAAIYYcQQ WNYPXFTFGG DATA SEQUENCE GTKLEKRADA APTVSIFPPS SEQLTSGGAS VVcFLNNFYP KDINVKWKID DATA SEQUENCE GSERQNGVLN SWTDQDSKDS TYSMSSTLTL TKDEYERHNS YTcEATHKTS DATA SEQUENCE TSPIVKSFNR NE 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.275 176.300 -0.042 0.000 2.045 1 D CA 0.000 53.978 54.000 -0.036 0.000 0.868 1 D CB 0.000 40.770 40.800 -0.050 0.000 0.688 2 I N 2.365 122.910 120.570 -0.042 0.000 3.183 2 I HA -0.215 3.955 4.170 -0.001 0.000 0.256 2 I C 0.293 176.389 176.117 -0.036 0.000 1.021 2 I CA 0.864 62.141 61.300 -0.038 0.000 2.322 2 I CB -0.401 37.568 38.000 -0.051 0.000 0.945 2 I HN 0.136 nan 8.210 nan 0.000 0.381 3 V N 8.149 128.053 119.914 -0.016 0.000 2.567 3 V HA 0.401 4.520 4.120 -0.001 0.000 0.289 3 V C 0.355 176.451 176.094 0.002 0.000 1.049 3 V CA -0.627 61.670 62.300 -0.005 0.000 0.969 3 V CB 1.858 33.685 31.823 0.006 0.000 0.995 3 V HN 0.422 nan 8.190 nan 0.000 0.471 4 L N 4.441 125.670 121.223 0.010 0.000 2.319 4 L HA 0.528 4.868 4.340 -0.001 0.000 0.281 4 L C 0.089 176.984 176.870 0.042 0.000 1.005 4 L CA -0.320 54.530 54.840 0.016 0.000 0.828 4 L CB 2.013 44.069 42.059 -0.005 0.000 1.227 4 L HN 0.819 nan 8.230 nan 0.000 0.415 5 T N -0.119 114.466 114.554 0.050 0.000 2.771 5 T HA 0.424 4.773 4.350 -0.001 0.000 0.281 5 T C -0.406 174.346 174.700 0.087 0.000 0.982 5 T CA -0.743 61.395 62.100 0.064 0.000 0.978 5 T CB 1.867 70.767 68.868 0.054 0.000 0.930 5 T HN 0.515 nan 8.240 nan 0.000 0.447 6 Q N 2.207 122.069 119.800 0.103 0.000 2.290 6 Q HA 0.555 4.895 4.340 -0.001 0.000 0.259 6 Q C -0.572 175.502 176.000 0.123 0.000 0.941 6 Q CA -0.674 55.215 55.803 0.142 0.000 0.912 6 Q CB 1.542 30.378 28.738 0.163 0.000 1.244 6 Q HN 0.963 nan 8.270 nan 0.000 0.441 7 S N 2.783 118.563 115.700 0.134 0.000 2.538 7 S HA 0.737 5.207 4.470 -0.001 0.000 0.288 7 S C -2.675 171.983 174.600 0.096 0.000 1.108 7 S CA -1.418 56.841 58.200 0.097 0.000 0.971 7 S CB 2.059 65.305 63.200 0.076 0.000 1.041 7 S HN 0.333 nan 8.310 nan 0.000 0.483 8 P HA 0.442 nan 4.420 nan 0.000 0.302 8 P C -0.247 177.088 177.300 0.059 0.000 1.307 8 P CA -0.311 62.822 63.100 0.056 0.000 0.754 8 P CB 0.673 32.398 31.700 0.041 0.000 1.298 9 D N -1.021 119.404 120.400 0.042 0.000 2.240 9 D HA 0.151 4.791 4.640 -0.001 0.000 0.206 9 D C 0.636 176.951 176.300 0.026 0.000 0.963 9 D CA 1.088 55.107 54.000 0.033 0.000 0.863 9 D CB 0.438 41.249 40.800 0.017 0.000 0.973 9 D HN 0.230 nan 8.370 nan 0.000 0.501 10 I N 0.442 121.027 120.570 0.026 0.000 2.692 10 I HA 0.191 4.361 4.170 -0.001 0.000 0.293 10 I C -1.459 174.681 176.117 0.039 0.000 1.200 10 I CA -0.210 61.108 61.300 0.029 0.000 1.036 10 I CB 2.150 40.154 38.000 0.007 0.000 1.258 10 I HN -0.206 nan 8.210 nan 0.000 0.421 11 T N 4.009 118.597 114.554 0.056 0.000 2.933 11 T HA 0.796 5.146 4.350 -0.001 0.000 0.305 11 T C -0.793 173.958 174.700 0.084 0.000 1.092 11 T CA -0.751 61.384 62.100 0.058 0.000 1.008 11 T CB 1.810 70.704 68.868 0.043 0.000 1.102 11 T HN 0.656 nan 8.240 nan 0.000 0.469 12 A N 1.595 124.474 122.820 0.099 0.000 2.271 12 A HA 0.879 5.198 4.320 -0.001 0.000 0.317 12 A C 0.010 177.650 177.584 0.093 0.000 1.245 12 A CA -0.830 51.291 52.037 0.140 0.000 0.857 12 A CB 0.407 19.550 19.000 0.239 0.000 1.175 12 A HN 1.347 nan 8.150 nan 0.000 0.512 13 A N 2.203 125.063 122.820 0.066 0.000 2.350 13 A HA 0.733 5.053 4.320 -0.001 0.000 0.324 13 A C 0.318 177.908 177.584 0.010 0.000 1.118 13 A CA -0.448 51.606 52.037 0.028 0.000 0.783 13 A CB 0.836 19.840 19.000 0.006 0.000 1.236 13 A HN 0.838 nan 8.150 nan 0.000 0.457 14 S N 1.099 116.796 115.700 -0.004 0.000 2.572 14 S HA 0.288 4.758 4.470 -0.001 0.000 0.279 14 S C 0.373 174.956 174.600 -0.028 0.000 1.341 14 S CA -0.316 57.871 58.200 -0.022 0.000 1.043 14 S CB 0.088 63.275 63.200 -0.021 0.000 0.887 14 S HN 0.526 nan 8.310 nan 0.000 0.516 15 L N 2.544 123.746 121.223 -0.034 0.000 2.559 15 L HA 0.208 4.547 4.340 -0.001 0.000 0.274 15 L C 1.593 178.442 176.870 -0.035 0.000 1.205 15 L CA 0.565 55.385 54.840 -0.034 0.000 0.907 15 L CB -0.570 41.469 42.059 -0.033 0.000 1.153 15 L HN 1.072 nan 8.230 nan 0.000 0.490 16 G N 2.123 110.898 108.800 -0.042 0.000 2.217 16 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.246 16 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.246 16 G C 0.234 175.105 174.900 -0.048 0.000 0.990 16 G CA 0.215 45.288 45.100 -0.044 0.000 0.627 16 G HN 0.632 nan 8.290 nan 0.000 0.522 17 Q N 0.726 120.499 119.800 -0.046 0.000 2.327 17 Q HA 0.531 4.870 4.340 -0.001 0.000 0.254 17 Q C 0.445 176.407 176.000 -0.064 0.000 0.952 17 Q CA -0.315 55.462 55.803 -0.045 0.000 0.884 17 Q CB 0.492 29.211 28.738 -0.032 0.000 1.224 17 Q HN 0.299 nan 8.270 nan 0.000 0.422 18 K N 2.338 122.701 120.400 -0.062 0.000 2.379 18 K HA 0.231 4.550 4.320 -0.001 0.000 0.284 18 K C -1.528 175.026 176.600 -0.077 0.000 1.044 18 K CA -0.234 56.006 56.287 -0.078 0.000 0.974 18 K CB 0.693 33.154 32.500 -0.065 0.000 0.962 18 K HN 0.403 nan 8.250 nan 0.000 0.474 19 V N 4.215 124.066 119.914 -0.105 0.000 2.495 19 V HA 0.387 4.507 4.120 -0.001 0.000 0.298 19 V C -0.587 175.436 176.094 -0.119 0.000 1.031 19 V CA -0.738 61.501 62.300 -0.102 0.000 0.871 19 V CB 2.020 33.772 31.823 -0.118 0.000 0.988 19 V HN 0.895 nan 8.190 nan 0.000 0.432 20 T N 6.067 120.567 114.554 -0.090 0.000 2.847 20 T HA 0.605 4.955 4.350 -0.001 0.000 0.291 20 T C -0.380 174.276 174.700 -0.072 0.000 0.998 20 T CA -0.149 61.895 62.100 -0.092 0.000 0.967 20 T CB 0.880 69.715 68.868 -0.055 0.000 0.954 20 T HN 0.369 nan 8.240 nan 0.000 0.441 21 I N 3.699 124.196 120.570 -0.122 0.000 2.353 21 I HA 0.428 4.598 4.170 -0.001 0.000 0.293 21 I C 0.891 177.052 176.117 0.072 0.000 0.992 21 I CA -0.603 60.673 61.300 -0.040 0.000 1.268 21 I CB 1.600 39.513 38.000 -0.145 0.000 1.387 21 I HN 0.614 nan 8.210 nan 0.000 0.478 22 T N 2.502 117.170 114.554 0.189 0.000 2.918 22 T HA 0.471 4.821 4.350 -0.001 0.000 0.286 22 T C -0.755 174.173 174.700 0.380 0.000 1.026 22 T CA -0.727 61.541 62.100 0.280 0.000 1.031 22 T CB 1.696 70.661 68.868 0.161 0.000 1.046 22 T HN 0.640 nan 8.240 nan 0.000 0.479 23 c N 2.689 121.534 118.600 0.408 0.000 2.345 23 c HA 0.784 5.354 4.570 -0.001 0.000 0.323 23 c C 0.251 174.450 174.090 0.181 0.000 1.276 23 c CA -0.385 56.083 56.329 0.233 0.000 1.543 23 c CB 0.331 42.851 42.510 0.017 0.000 2.211 23 c HN 1.032 nan 8.230 nan 0.000 0.493 24 S N 3.996 119.767 115.700 0.119 0.000 2.433 24 S HA 0.744 5.214 4.470 -0.001 0.000 0.310 24 S C -0.190 174.451 174.600 0.069 0.000 1.097 24 S CA -0.301 57.956 58.200 0.095 0.000 1.103 24 S CB 0.773 64.018 63.200 0.075 0.000 0.992 24 S HN 1.169 nan 8.310 nan 0.000 0.469 25 A N 4.026 126.890 122.820 0.074 0.000 2.273 25 A HA 0.489 4.809 4.320 -0.001 0.000 0.320 25 A C 1.269 178.873 177.584 0.034 0.000 1.358 25 A CA -0.221 51.843 52.037 0.046 0.000 0.910 25 A CB 0.112 19.145 19.000 0.055 0.000 1.159 25 A HN 1.320 nan 8.150 nan 0.000 0.526 26 S N 1.918 117.631 115.700 0.022 0.000 2.434 26 S HA -0.141 4.328 4.470 -0.001 0.000 0.243 26 S C 0.979 175.588 174.600 0.014 0.000 1.045 26 S CA 2.003 60.212 58.200 0.016 0.000 1.019 26 S CB -0.350 62.856 63.200 0.010 0.000 0.811 26 S HN 0.672 nan 8.310 nan 0.000 0.485 30 V N 3.339 123.294 119.914 0.070 0.000 2.487 30 V HA 0.718 4.837 4.120 -0.001 0.000 0.298 30 V C 0.983 177.050 176.094 -0.044 0.000 1.028 30 V CA 0.175 62.512 62.300 0.060 0.000 0.860 30 V CB 1.463 33.307 31.823 0.035 0.000 0.991 30 V HN 0.971 nan 8.190 nan 0.000 0.427 31 S N 4.063 119.674 115.700 -0.147 0.000 2.400 31 S HA 0.044 4.513 4.470 -0.001 0.000 0.232 31 S C -0.002 173.957 174.600 -1.068 0.000 1.025 31 S CA 1.643 59.509 58.200 -0.557 0.000 0.993 31 S CB -0.419 62.436 63.200 -0.575 0.000 0.808 31 S HN 0.842 nan 8.310 nan 0.000 0.478 32 Y N -0.777 119.002 120.300 -0.868 0.000 2.492 32 Y HA 0.654 5.203 4.550 -0.001 0.000 0.346 32 Y C -0.448 175.039 175.900 -0.689 0.000 0.997 32 Y CA -1.080 56.568 58.100 -0.753 0.000 1.025 32 Y CB 1.574 39.488 38.460 -0.910 0.000 1.263 32 Y HN -0.026 nan 8.280 nan 0.000 0.454 33 M N 2.486 121.737 119.600 -0.581 0.000 2.457 33 M HA 0.519 4.998 4.480 -0.001 0.000 0.300 33 M C -1.733 174.293 176.300 -0.456 0.000 1.141 33 M CA -0.289 54.563 55.300 -0.746 0.000 0.901 33 M CB 1.438 33.237 32.600 -1.335 0.000 1.687 33 M HN 0.760 nan 8.290 nan 0.000 0.449 34 H N 1.210 120.176 119.070 -0.172 0.000 2.797 34 H HA 0.732 5.288 4.556 -0.001 0.000 0.362 34 H C -1.795 173.419 175.328 -0.189 0.000 1.183 34 H CA -0.583 55.431 56.048 -0.058 0.000 1.197 34 H CB 1.547 31.293 29.762 -0.027 0.000 1.835 34 H HN 0.698 nan 8.280 nan 0.000 0.567 35 W N 0.727 122.069 121.300 0.070 0.000 2.998 35 W HA 0.422 5.081 4.660 -0.002 0.000 0.335 35 W C -1.562 174.959 176.519 0.004 0.000 1.110 35 W CA -0.561 56.877 57.345 0.155 0.000 1.230 35 W CB 1.247 30.847 29.460 0.233 0.000 1.405 35 W HN 0.424 nan 8.180 nan 0.000 0.493 36 Y N 1.248 121.922 120.300 0.624 0.000 2.485 36 Y HA 0.438 4.988 4.550 0.000 0.000 0.345 36 Y C -0.018 176.043 175.900 0.268 0.000 0.998 36 Y CA -1.341 57.031 58.100 0.453 0.000 1.059 36 Y CB 2.082 40.775 38.460 0.389 0.000 1.234 36 Y HN 0.280 nan 8.280 nan 0.000 0.461 37 Q N 2.598 122.462 119.800 0.106 0.000 2.316 37 Q HA 0.388 4.727 4.340 -0.001 0.000 0.264 37 Q C -1.495 174.352 176.000 -0.254 0.000 0.987 37 Q CA -0.800 54.721 55.803 -0.469 0.000 0.852 37 Q CB 1.746 29.724 28.738 -1.266 0.000 1.287 37 Q HN 0.806 nan 8.270 nan 0.000 0.448 38 Q N 3.275 122.911 119.800 -0.273 0.000 2.337 38 Q HA 0.399 4.739 4.340 -0.001 0.000 0.270 38 Q C -1.596 174.302 176.000 -0.169 0.000 1.043 38 Q CA -0.580 55.149 55.803 -0.124 0.000 0.794 38 Q CB 1.678 30.449 28.738 0.055 0.000 1.281 38 Q HN 0.487 nan 8.270 nan 0.000 0.446 39 K N 1.548 121.876 120.400 -0.121 0.000 2.221 39 K HA 0.379 4.699 4.320 -0.001 0.000 0.258 39 K C -0.385 176.191 176.600 -0.041 0.000 0.944 39 K CA -0.548 55.686 56.287 -0.088 0.000 0.823 39 K CB 1.681 34.130 32.500 -0.086 0.000 1.113 39 K HN 0.785 nan 8.250 nan 0.000 0.431 40 S N 1.292 116.978 115.700 -0.024 0.000 3.641 40 S HA -0.182 4.288 4.470 -0.001 0.000 0.346 40 S C 0.866 175.463 174.600 -0.005 0.000 1.074 40 S CA 0.637 58.833 58.200 -0.006 0.000 1.026 40 S CB -1.656 61.540 63.200 -0.006 0.000 0.908 40 S HN 1.195 nan 8.310 nan 0.000 0.479 41 G N 0.800 109.598 108.800 -0.004 0.000 2.402 41 G HA2 -0.351 3.608 3.960 -0.001 0.000 0.300 41 G HA3 -0.351 3.608 3.960 -0.001 0.000 0.300 41 G C 0.346 175.232 174.900 -0.024 0.000 0.987 41 G CA 1.329 46.423 45.100 -0.011 0.000 0.881 41 G HN 1.525 nan 8.290 nan 0.000 0.512 42 T N -2.446 112.095 114.554 -0.023 0.000 2.770 42 T HA 0.612 4.961 4.350 -0.001 0.000 0.281 42 T C 0.889 175.571 174.700 -0.031 0.000 0.981 42 T CA 0.078 62.164 62.100 -0.023 0.000 0.955 42 T CB 1.135 69.995 68.868 -0.014 0.000 1.060 42 T HN 0.467 nan 8.240 nan 0.000 0.531 43 S N 2.976 118.661 115.700 -0.026 0.000 2.563 43 S HA 0.172 4.642 4.470 -0.001 0.000 0.294 43 S C -2.165 172.429 174.600 -0.010 0.000 1.279 43 S CA -0.649 57.533 58.200 -0.030 0.000 1.069 43 S CB -0.537 62.657 63.200 -0.010 0.000 0.828 43 S HN 0.589 nan 8.310 nan 0.000 0.497 44 P HA 0.062 nan 4.420 nan 0.000 0.264 44 P C -0.562 176.829 177.300 0.152 0.000 1.183 44 P CA 0.154 63.281 63.100 0.045 0.000 0.763 44 P CB 0.300 31.962 31.700 -0.063 0.000 0.807 45 K N 4.991 125.523 120.400 0.220 0.000 2.213 45 K HA 0.381 4.700 4.320 -0.001 0.000 0.270 45 K C -2.400 174.493 176.600 0.488 0.000 1.002 45 K CA -2.191 54.279 56.287 0.305 0.000 0.868 45 K CB 0.719 33.391 32.500 0.287 0.000 1.093 45 K HN 0.291 nan 8.250 nan 0.000 0.454 46 P HA -0.101 nan 4.420 nan 0.000 0.265 46 P C -0.325 177.217 177.300 0.404 0.000 1.193 46 P CA 0.082 63.380 63.100 0.330 0.000 0.765 46 P CB 0.650 32.463 31.700 0.188 0.000 0.823 47 W N 3.765 125.079 121.300 0.025 0.000 3.875 47 W HA 0.300 4.960 4.660 0.001 0.000 0.221 47 W C -0.290 176.250 176.519 0.035 0.000 0.947 47 W CA 0.097 57.453 57.345 0.018 0.000 2.039 47 W CB 0.651 30.134 29.460 0.037 0.000 0.954 47 W HN 0.095 nan 8.180 nan 0.000 0.792 48 I N 2.095 122.821 120.570 0.261 0.000 2.468 48 I HA 0.191 4.360 4.170 -0.001 0.000 0.285 48 I C -0.658 175.615 176.117 0.259 0.000 1.039 48 I CA -0.887 60.511 61.300 0.163 0.000 1.074 48 I CB 1.316 39.438 38.000 0.203 0.000 1.228 48 I HN -0.179 nan 8.210 nan 0.000 0.436 49 F N 2.538 122.543 119.950 0.092 0.000 2.509 49 F HA 0.557 5.083 4.527 -0.001 0.000 0.334 49 F C 0.766 176.706 175.800 0.233 0.000 1.060 49 F CA -0.994 57.095 58.000 0.149 0.000 0.997 49 F CB 0.425 39.382 39.000 -0.072 0.000 1.271 49 F HN 0.490 nan 8.300 nan 0.000 0.488 50 E N 1.711 122.214 120.200 0.504 0.000 2.162 50 E HA -0.298 4.051 4.350 -0.001 0.000 0.209 50 E C 0.375 177.099 176.600 0.206 0.000 1.328 50 E CA 1.164 57.721 56.400 0.261 0.000 0.712 50 E CB -1.286 28.461 29.700 0.078 0.000 1.107 50 E HN 0.811 nan 8.360 nan 0.000 0.347 51 I N -3.529 117.181 120.570 0.233 0.000 4.488 51 I HA -0.423 3.747 4.170 -0.001 0.000 0.054 51 I C 1.315 177.559 176.117 0.211 0.000 0.609 51 I CA 1.816 63.276 61.300 0.268 0.000 1.027 51 I CB -1.466 36.706 38.000 0.287 0.000 0.922 51 I HN 0.410 nan 8.210 nan 0.000 0.162 52 S N -0.660 115.079 115.700 0.066 0.000 2.817 52 S HA 0.341 4.810 4.470 -0.001 0.000 0.262 52 S C 0.147 174.665 174.600 -0.137 0.000 1.051 52 S CA -0.589 57.609 58.200 -0.004 0.000 1.185 52 S CB 0.383 63.589 63.200 0.010 0.000 1.152 52 S HN 0.337 nan 8.310 nan 0.000 0.653 53 K N 2.110 122.314 120.400 -0.327 0.000 2.258 53 K HA 0.461 4.780 4.320 -0.001 0.000 0.284 53 K C -0.680 175.558 176.600 -0.603 0.000 1.051 53 K CA -0.326 55.612 56.287 -0.582 0.000 0.923 53 K CB 1.094 32.979 32.500 -1.025 0.000 1.046 53 K HN 0.306 nan 8.250 nan 0.000 0.474 54 L N 2.913 123.934 121.223 -0.337 0.000 2.331 54 L HA 0.242 4.582 4.340 -0.001 0.000 0.278 54 L C 0.663 177.491 176.870 -0.071 0.000 1.106 54 L CA -0.591 54.111 54.840 -0.230 0.000 0.824 54 L CB 1.042 42.987 42.059 -0.190 0.000 1.142 54 L HN 0.734 nan 8.230 nan 0.000 0.443 55 A N 2.851 125.658 122.820 -0.021 0.000 2.406 55 A HA 0.170 4.490 4.320 -0.001 0.000 0.243 55 A C 0.536 178.083 177.584 -0.062 0.000 1.082 55 A CA -0.157 51.933 52.037 0.089 0.000 0.786 55 A CB 0.447 19.471 19.000 0.040 0.000 1.029 55 A HN 0.693 nan 8.150 nan 0.000 0.495 56 S N 0.056 115.751 115.700 -0.008 0.000 2.563 56 S HA 0.369 4.839 4.470 -0.001 0.000 0.294 56 S C 1.539 176.091 174.600 -0.079 0.000 1.279 56 S CA 1.313 59.493 58.200 -0.032 0.000 1.069 56 S CB -0.324 62.872 63.200 -0.006 0.000 0.828 56 S HN 2.398 nan 8.310 nan 0.000 0.497 57 G N 2.875 111.628 108.800 -0.079 0.000 2.184 57 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.264 57 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.264 57 G C 0.162 174.952 174.900 -0.184 0.000 0.975 57 G CA 0.182 45.232 45.100 -0.083 0.000 0.642 57 G HN 0.951 nan 8.290 nan 0.000 0.536 58 V N 3.370 123.067 119.914 -0.362 0.000 2.470 58 V HA 0.379 4.498 4.120 -0.001 0.000 0.276 58 V C -0.873 175.099 176.094 -0.203 0.000 1.040 58 V CA -0.965 60.964 62.300 -0.619 0.000 1.008 58 V CB 0.928 32.109 31.823 -1.070 0.000 0.990 58 V HN 0.271 nan 8.190 nan 0.000 0.477 59 P HA 0.210 nan 4.420 nan 0.000 0.272 59 P C 0.504 177.887 177.300 0.138 0.000 1.223 59 P CA -0.374 62.797 63.100 0.118 0.000 0.784 59 P CB 0.948 32.771 31.700 0.205 0.000 0.923 60 A N 2.793 125.649 122.820 0.060 0.000 2.172 60 A HA -0.173 4.146 4.320 -0.001 0.000 0.216 60 A C 1.923 179.516 177.584 0.015 0.000 1.154 60 A CA 0.977 53.032 52.037 0.029 0.000 0.701 60 A CB -0.889 18.112 19.000 0.003 0.000 0.789 60 A HN 0.670 nan 8.150 nan 0.000 0.465 61 R N -1.751 118.743 120.500 -0.010 0.000 2.285 61 R HA 0.034 4.373 4.340 -0.001 0.000 0.213 61 R C -0.488 175.692 176.300 -0.200 0.000 1.068 61 R CA 0.379 56.403 56.100 -0.126 0.000 1.004 61 R CB -0.488 29.690 30.300 -0.203 0.000 0.873 61 R HN 0.360 nan 8.270 nan 0.000 0.467 62 F N 1.877 121.812 119.950 -0.025 0.000 2.394 62 F HA 0.280 4.806 4.527 -0.001 0.000 0.340 62 F C 0.533 176.287 175.800 -0.077 0.000 1.105 62 F CA -0.268 57.711 58.000 -0.035 0.000 1.124 62 F CB 1.649 40.656 39.000 0.012 0.000 1.145 62 F HN 0.094 nan 8.300 nan 0.000 0.505 63 S N 1.390 117.145 115.700 0.091 0.000 2.651 63 S HA 0.964 5.434 4.470 -0.001 0.000 0.279 63 S C -0.693 173.894 174.600 -0.021 0.000 1.148 63 S CA -0.878 57.332 58.200 0.017 0.000 0.837 63 S CB 1.852 65.043 63.200 -0.015 0.000 1.138 63 S HN 0.919 nan 8.310 nan 0.000 0.478 64 G N -0.113 108.684 108.800 -0.005 0.000 2.659 64 G HA2 0.747 4.706 3.960 -0.001 0.000 0.296 64 G HA3 0.747 4.706 3.960 -0.001 0.000 0.296 64 G C -0.900 174.053 174.900 0.089 0.000 1.369 64 G CA -0.278 44.839 45.100 0.028 0.000 0.937 64 G HN 1.661 nan 8.290 nan 0.000 0.485 65 S N -0.771 115.014 115.700 0.141 0.000 2.636 65 S HA 0.974 5.444 4.470 -0.001 0.000 0.268 65 S C -0.012 174.638 174.600 0.082 0.000 1.159 65 S CA 0.192 58.452 58.200 0.100 0.000 0.815 65 S CB 1.595 64.805 63.200 0.018 0.000 1.130 65 S HN 2.677 nan 8.310 nan 0.000 0.471 66 G N -0.200 108.536 108.800 -0.106 0.000 2.315 66 G HA2 0.474 4.434 3.960 -0.001 0.000 0.296 66 G HA3 0.474 4.434 3.960 -0.001 0.000 0.296 66 G C -0.800 173.681 174.900 -0.698 0.000 1.289 66 G CA -0.023 44.809 45.100 -0.446 0.000 0.996 66 G HN 1.704 nan 8.290 nan 0.000 0.487 67 S N -2.074 112.985 115.700 -1.068 0.000 2.645 67 S HA 0.712 5.181 4.470 -0.001 0.000 0.268 67 S C 0.936 175.274 174.600 -0.436 0.000 1.110 67 S CA 1.097 58.889 58.200 -0.681 0.000 0.823 67 S CB 0.785 63.801 63.200 -0.307 0.000 1.091 67 S HN 2.872 nan 8.310 nan 0.000 0.466 68 G N 1.755 110.475 108.800 -0.133 0.000 2.793 68 G HA2 -0.359 3.601 3.960 -0.001 0.000 0.334 68 G HA3 -0.359 3.601 3.960 -0.001 0.000 0.334 68 G C 0.956 175.898 174.900 0.071 0.000 1.186 68 G CA 1.513 46.598 45.100 -0.025 0.000 0.960 68 G HN 1.282 nan 8.290 nan 0.000 0.562 69 T N 0.160 114.726 114.554 0.020 0.000 3.092 69 T HA 0.566 4.916 4.350 -0.001 0.000 0.258 69 T C 0.228 174.972 174.700 0.075 0.000 1.031 69 T CA 1.396 63.535 62.100 0.065 0.000 0.925 69 T CB -0.323 68.564 68.868 0.031 0.000 1.036 69 T HN 0.746 nan 8.240 nan 0.000 0.544 70 S N 0.329 116.018 115.700 -0.019 0.000 2.619 70 S HA 0.706 5.175 4.470 -0.001 0.000 0.280 70 S C -2.005 172.450 174.600 -0.243 0.000 1.150 70 S CA -0.492 57.699 58.200 -0.015 0.000 0.978 70 S CB 0.719 63.900 63.200 -0.032 0.000 1.041 70 S HN 0.328 nan 8.310 nan 0.000 0.485 71 Y N 1.147 121.511 120.300 0.108 0.000 2.553 71 Y HA 0.656 5.206 4.550 -0.000 0.000 0.347 71 Y C 0.236 176.328 175.900 0.320 0.000 1.019 71 Y CA -0.666 57.551 58.100 0.196 0.000 1.032 71 Y CB 2.284 40.868 38.460 0.208 0.000 1.284 71 Y HN 0.640 nan 8.280 nan 0.000 0.466 72 S N 1.625 117.587 115.700 0.437 0.000 2.569 72 S HA 0.745 5.214 4.470 -0.001 0.000 0.280 72 S C -1.755 172.844 174.600 -0.001 0.000 1.111 72 S CA -0.896 57.459 58.200 0.258 0.000 0.887 72 S CB 1.910 65.158 63.200 0.081 0.000 1.095 72 S HN 0.714 nan 8.310 nan 0.000 0.476 73 L N 2.051 122.974 121.223 -0.500 0.000 2.287 73 L HA 0.657 4.997 4.340 -0.001 0.000 0.287 73 L C -0.873 175.773 176.870 -0.372 0.000 1.022 73 L CA 0.020 54.424 54.840 -0.727 0.000 0.814 73 L CB 1.589 42.781 42.059 -1.445 0.000 1.217 73 L HN 0.908 nan 8.230 nan 0.000 0.420 74 T N 6.088 120.510 114.554 -0.219 0.000 2.824 74 T HA 0.430 4.780 4.350 -0.001 0.000 0.280 74 T C -0.353 174.239 174.700 -0.179 0.000 0.995 74 T CA -0.228 61.770 62.100 -0.169 0.000 1.009 74 T CB 1.518 70.318 68.868 -0.114 0.000 0.955 74 T HN 0.569 nan 8.240 nan 0.000 0.452 75 I N 2.311 122.732 120.570 -0.247 0.000 2.354 75 I HA 0.300 4.470 4.170 -0.001 0.000 0.286 75 I C 1.298 177.264 176.117 -0.252 0.000 1.007 75 I CA -0.505 60.570 61.300 -0.376 0.000 1.167 75 I CB 1.148 38.755 38.000 -0.655 0.000 1.320 75 I HN 0.708 nan 8.210 nan 0.000 0.458 76 S N 3.887 119.460 115.700 -0.212 0.000 2.419 76 S HA -0.095 4.374 4.470 -0.001 0.000 0.235 76 S C 0.842 175.365 174.600 -0.129 0.000 1.019 76 S CA 0.786 58.902 58.200 -0.140 0.000 0.982 76 S CB -0.338 62.797 63.200 -0.108 0.000 0.789 76 S HN 0.793 nan 8.310 nan 0.000 0.490 77 S N 0.276 115.880 115.700 -0.160 0.000 2.652 77 S HA 0.525 4.994 4.470 -0.001 0.000 0.273 77 S C -0.858 173.658 174.600 -0.139 0.000 1.172 77 S CA -0.779 57.348 58.200 -0.122 0.000 1.009 77 S CB 0.987 64.134 63.200 -0.088 0.000 1.094 77 S HN 0.350 nan 8.310 nan 0.000 0.471 78 M N 4.357 123.890 119.600 -0.112 0.000 2.246 78 M HA 0.427 4.906 4.480 -0.001 0.000 0.350 78 M C -0.227 176.038 176.300 -0.059 0.000 1.406 78 M CA 0.944 56.186 55.300 -0.097 0.000 1.089 78 M CB -0.062 32.501 32.600 -0.063 0.000 1.782 78 M HN 0.720 nan 8.290 nan 0.000 0.457 79 E N 2.868 123.045 120.200 -0.038 0.000 2.281 79 E HA 0.617 4.966 4.350 -0.001 0.000 0.262 79 E C 0.398 177.016 176.600 0.030 0.000 0.933 79 E CA -0.326 56.075 56.400 0.001 0.000 0.809 79 E CB 1.446 31.157 29.700 0.018 0.000 1.242 79 E HN 0.840 nan 8.360 nan 0.000 0.418 80 A N 1.385 124.221 122.820 0.026 0.000 1.902 80 A HA -0.220 4.100 4.320 -0.001 0.000 0.217 80 A C 1.823 179.437 177.584 0.050 0.000 1.181 80 A CA 1.921 53.972 52.037 0.024 0.000 0.623 80 A CB -0.654 18.349 19.000 0.005 0.000 0.818 80 A HN 0.783 nan 8.150 nan 0.000 0.443 81 E N -0.305 119.940 120.200 0.075 0.000 2.472 81 E HA -0.181 4.168 4.350 -0.001 0.000 0.200 81 E C 0.173 176.865 176.600 0.153 0.000 1.046 81 E CA 1.088 57.548 56.400 0.101 0.000 0.871 81 E CB -0.325 29.448 29.700 0.122 0.000 0.806 81 E HN 0.485 nan 8.360 nan 0.000 0.533 82 D N 1.501 122.018 120.400 0.196 0.000 2.363 82 D HA 0.055 4.694 4.640 -0.001 0.000 0.220 82 D C 0.347 176.799 176.300 0.254 0.000 0.994 82 D CA 0.657 54.847 54.000 0.317 0.000 0.890 82 D CB 0.087 41.059 40.800 0.287 0.000 0.906 82 D HN 0.303 nan 8.370 nan 0.000 0.530 83 A N 0.677 123.575 122.820 0.131 0.000 2.484 83 A HA 0.501 4.821 4.320 -0.001 0.000 0.268 83 A C 0.420 178.012 177.584 0.013 0.000 1.114 83 A CA 0.436 52.528 52.037 0.091 0.000 0.780 83 A CB 0.020 19.049 19.000 0.049 0.000 1.061 83 A HN 0.209 nan 8.150 nan 0.000 0.505 84 A N 2.536 125.347 122.820 -0.016 0.000 2.410 84 A HA 0.618 4.938 4.320 -0.001 0.000 0.300 84 A C -1.030 176.404 177.584 -0.249 0.000 1.077 84 A CA -0.646 51.252 52.037 -0.231 0.000 0.610 84 A CB 0.222 18.881 19.000 -0.569 0.000 1.371 84 A HN 0.779 nan 8.150 nan 0.000 0.510 85 I N 0.597 120.953 120.570 -0.357 0.000 2.359 85 I HA 0.467 4.637 4.170 -0.001 0.000 0.294 85 I C -1.299 174.501 176.117 -0.529 0.000 0.987 85 I CA -0.348 60.757 61.300 -0.327 0.000 1.225 85 I CB 1.169 39.017 38.000 -0.254 0.000 1.366 85 I HN 0.586 nan 8.210 nan 0.000 0.466 86 Y N 5.034 125.216 120.300 -0.197 0.000 2.364 86 Y HA 0.494 5.045 4.550 0.000 0.000 0.340 86 Y C -0.827 175.066 175.900 -0.010 0.000 0.975 86 Y CA -0.621 57.472 58.100 -0.012 0.000 1.089 86 Y CB 1.592 40.111 38.460 0.099 0.000 1.192 86 Y HN 0.322 nan 8.280 nan 0.000 0.454 87 Y N 1.917 122.533 120.300 0.527 0.000 2.350 87 Y HA 0.471 5.020 4.550 -0.002 0.000 0.338 87 Y C 0.174 176.310 175.900 0.392 0.000 0.961 87 Y CA -1.529 56.825 58.100 0.423 0.000 1.100 87 Y CB 1.211 39.889 38.460 0.364 0.000 1.179 87 Y HN 0.783 nan 8.280 nan 0.000 0.454 88 c N 2.158 120.813 118.600 0.092 0.000 2.443 88 c HA 0.755 5.324 4.570 -0.001 0.000 0.369 88 c C -0.346 173.712 174.090 -0.055 0.000 1.241 88 c CA -0.522 55.518 56.329 -0.482 0.000 2.413 88 c CB 1.030 42.877 42.510 -1.105 0.000 2.451 88 c HN 0.889 nan 8.230 nan 0.000 0.595 89 Q N 1.193 120.893 119.800 -0.167 0.000 2.281 89 Q HA 0.278 4.617 4.340 -0.001 0.000 0.263 89 Q C -1.044 174.825 176.000 -0.218 0.000 0.989 89 Q CA -0.079 55.623 55.803 -0.168 0.000 0.852 89 Q CB 1.899 30.568 28.738 -0.115 0.000 1.337 89 Q HN 0.982 nan 8.270 nan 0.000 0.418 90 Q N 3.405 123.080 119.800 -0.209 0.000 2.349 90 Q HA -0.034 4.305 4.340 -0.001 0.000 0.287 90 Q C 0.704 176.724 176.000 0.033 0.000 1.044 90 Q CA -0.036 55.696 55.803 -0.118 0.000 0.918 90 Q CB 0.423 29.105 28.738 -0.093 0.000 1.242 90 Q HN 0.841 nan 8.270 nan 0.000 0.405 91 W N 4.445 125.616 121.300 -0.216 0.000 2.402 91 W HA -0.095 4.565 4.660 -0.001 0.000 0.286 91 W C -0.212 176.434 176.519 0.212 0.000 1.221 91 W CA 0.760 58.117 57.345 0.019 0.000 1.257 91 W CB -1.097 28.358 29.460 -0.008 0.000 1.120 91 W HN 0.784 nan 8.180 nan 0.000 0.551 92 N N -0.151 118.312 118.700 -0.395 0.000 2.478 92 N HA 0.002 4.741 4.740 -0.001 0.000 0.275 92 N C 0.971 175.937 175.510 -0.908 0.000 1.221 92 N CA -0.278 52.406 53.050 -0.612 0.000 0.979 92 N CB 0.185 38.288 38.487 -0.639 0.000 1.202 92 N HN 0.170 nan 8.380 nan 0.000 0.564 93 Y N 0.908 120.509 120.300 -1.165 0.000 1.559 93 Y HA -0.319 4.231 4.550 -0.001 0.000 0.145 93 Y C -1.409 173.477 175.900 -1.688 0.000 0.873 93 Y CA 1.855 59.008 58.100 -1.578 0.000 0.722 93 Y CB -1.852 36.275 38.460 -0.555 0.000 0.665 93 Y HN 0.435 nan 8.280 nan 0.000 0.664 97 T N 2.134 116.557 114.554 -0.219 0.000 2.916 97 T HA 0.327 4.677 4.350 -0.001 0.000 0.303 97 T C -0.232 174.353 174.700 -0.193 0.000 1.025 97 T CA 0.569 62.592 62.100 -0.128 0.000 1.142 97 T CB 0.409 69.217 68.868 -0.101 0.000 0.947 97 T HN 0.003 nan 8.240 nan 0.000 0.544 98 F N 1.316 121.264 119.950 -0.004 0.000 2.404 98 F HA 0.527 5.055 4.527 0.001 0.000 0.339 98 F C 1.342 177.175 175.800 0.055 0.000 1.105 98 F CA -0.944 57.070 58.000 0.024 0.000 1.087 98 F CB 0.654 39.626 39.000 -0.047 0.000 1.143 98 F HN 0.681 nan 8.300 nan 0.000 0.491 99 G N 0.795 109.745 108.800 0.249 0.000 2.690 99 G HA2 0.286 4.245 3.960 -0.001 0.000 0.239 99 G HA3 0.286 4.245 3.960 -0.001 0.000 0.239 99 G C 1.058 176.149 174.900 0.318 0.000 1.233 99 G CA -0.187 45.039 45.100 0.209 0.000 0.847 99 G HN 0.976 nan 8.290 nan 0.000 0.588 100 G N -0.895 108.040 108.800 0.225 0.000 2.598 100 G HA2 0.473 4.433 3.960 -0.001 0.000 0.215 100 G HA3 0.473 4.433 3.960 -0.001 0.000 0.215 100 G C 0.978 176.026 174.900 0.247 0.000 1.131 100 G CA 0.909 46.145 45.100 0.228 0.000 0.785 100 G HN 2.023 nan 8.290 nan 0.000 0.539 101 G N -1.800 107.092 108.800 0.153 0.000 2.784 101 G HA2 0.157 4.117 3.960 -0.001 0.000 0.686 101 G HA3 0.157 4.117 3.960 -0.001 0.000 0.686 101 G C -0.592 174.269 174.900 -0.065 0.000 1.156 101 G CA -0.427 44.555 45.100 -0.197 0.000 0.757 101 G HN 0.524 nan 8.290 nan 0.000 0.642 102 T N 1.944 116.473 114.554 -0.041 0.000 2.770 102 T HA 0.517 4.866 4.350 -0.001 0.000 0.283 102 T C 0.385 175.105 174.700 0.034 0.000 0.988 102 T CA -0.486 61.644 62.100 0.050 0.000 0.957 102 T CB 1.539 70.490 68.868 0.138 0.000 0.930 102 T HN 0.693 nan 8.240 nan 0.000 0.443 103 K N 3.564 123.977 120.400 0.022 0.000 2.285 103 K HA 0.419 4.738 4.320 -0.001 0.000 0.286 103 K C -0.845 175.806 176.600 0.085 0.000 1.072 103 K CA -0.733 55.573 56.287 0.031 0.000 0.913 103 K CB 0.271 32.778 32.500 0.011 0.000 1.067 103 K HN 0.299 nan 8.250 nan 0.000 0.479 104 L N 4.790 126.091 121.223 0.130 0.000 2.280 104 L HA 0.328 4.667 4.340 -0.001 0.000 0.287 104 L C -0.333 176.613 176.870 0.128 0.000 1.023 104 L CA 0.503 55.433 54.840 0.151 0.000 0.819 104 L CB 1.030 43.237 42.059 0.248 0.000 1.212 104 L HN 0.855 nan 8.230 nan 0.000 0.420 105 E N 3.263 123.537 120.200 0.122 0.000 4.168 105 E HA 0.417 4.767 4.350 -0.001 0.000 0.270 105 E C -0.843 175.820 176.600 0.106 0.000 0.941 105 E CA -0.850 55.627 56.400 0.128 0.000 1.248 105 E CB 0.929 30.750 29.700 0.201 0.000 2.362 105 E HN 0.394 nan 8.360 nan 0.000 0.486 106 K N 0.426 120.832 120.400 0.011 0.000 2.502 106 K HA 0.375 4.694 4.320 -0.001 0.000 0.257 106 K C -1.361 175.097 176.600 -0.238 0.000 0.938 106 K CA -0.622 55.653 56.287 -0.019 0.000 0.819 106 K CB 2.297 34.825 32.500 0.046 0.000 1.333 106 K HN 0.279 nan 8.250 nan 0.000 0.434 107 R N 1.804 122.007 120.500 -0.495 0.000 2.741 107 R HA 0.432 4.771 4.340 -0.001 0.000 0.274 107 R C -1.707 174.379 176.300 -0.357 0.000 1.029 107 R CA -0.341 55.484 56.100 -0.459 0.000 0.880 107 R CB 0.975 30.961 30.300 -0.523 0.000 1.264 107 R HN 0.678 nan 8.270 nan 0.000 0.465 108 A N 1.944 124.663 122.820 -0.167 0.000 2.546 108 A HA 0.156 4.475 4.320 -0.001 0.000 0.243 108 A C -0.482 177.155 177.584 0.088 0.000 1.063 108 A CA 0.242 52.268 52.037 -0.019 0.000 0.757 108 A CB -0.258 18.738 19.000 -0.006 0.000 0.991 108 A HN 0.589 nan 8.150 nan 0.000 0.503 109 D N 0.895 121.418 120.400 0.205 0.000 2.648 109 D HA 0.324 4.964 4.640 -0.001 0.000 0.229 109 D C 0.234 176.682 176.300 0.247 0.000 1.119 109 D CA 1.906 56.090 54.000 0.308 0.000 0.850 109 D CB 0.435 41.376 40.800 0.235 0.000 1.169 109 D HN 0.770 nan 8.370 nan 0.000 0.489 110 A N 1.514 124.526 122.820 0.319 0.000 2.381 110 A HA 0.678 4.997 4.320 -0.001 0.000 0.299 110 A C -0.211 177.490 177.584 0.195 0.000 1.049 110 A CA -0.660 51.508 52.037 0.219 0.000 0.715 110 A CB 1.450 20.556 19.000 0.177 0.000 1.222 110 A HN 0.566 nan 8.150 nan 0.000 0.428 111 A N 3.903 126.796 122.820 0.122 0.000 2.445 111 A HA 0.661 4.980 4.320 -0.001 0.000 0.242 111 A C -2.210 175.377 177.584 0.006 0.000 1.075 111 A CA -1.144 50.908 52.037 0.025 0.000 0.777 111 A CB -0.413 18.619 19.000 0.052 0.000 1.013 111 A HN 0.602 nan 8.150 nan 0.000 0.493 112 P HA 0.138 nan 4.420 nan 0.000 0.271 112 P C -0.467 176.848 177.300 0.026 0.000 1.216 112 P CA 0.188 63.286 63.100 -0.002 0.000 0.776 112 P CB 0.438 32.003 31.700 -0.224 0.000 0.881 113 T N 2.661 117.264 114.554 0.081 0.000 2.727 113 T HA 0.259 4.609 4.350 -0.001 0.000 0.298 113 T C 0.231 174.981 174.700 0.082 0.000 0.942 113 T CA -0.284 61.857 62.100 0.069 0.000 0.997 113 T CB 0.108 69.022 68.868 0.077 0.000 0.917 113 T HN 0.089 nan 8.240 nan 0.000 0.487 114 V N 3.980 123.918 119.914 0.040 0.000 2.383 114 V HA 0.457 4.576 4.120 -0.001 0.000 0.275 114 V C 0.237 176.347 176.094 0.027 0.000 1.036 114 V CA -0.576 61.739 62.300 0.025 0.000 0.889 114 V CB 1.313 33.109 31.823 -0.045 0.000 0.985 114 V HN 0.885 nan 8.190 nan 0.000 0.459 115 S N 5.266 121.012 115.700 0.077 0.000 2.500 115 S HA 0.689 5.158 4.470 -0.001 0.000 0.301 115 S C -0.531 173.967 174.600 -0.170 0.000 1.092 115 S CA -0.426 57.742 58.200 -0.053 0.000 1.030 115 S CB 1.924 65.177 63.200 0.088 0.000 1.031 115 S HN 0.683 nan 8.310 nan 0.000 0.483 116 I N 2.795 123.139 120.570 -0.375 0.000 2.493 116 I HA 0.640 4.810 4.170 -0.001 0.000 0.298 116 I C -1.827 173.930 176.117 -0.600 0.000 0.998 116 I CA -1.008 60.159 61.300 -0.221 0.000 1.137 116 I CB 0.856 38.887 38.000 0.051 0.000 1.310 116 I HN 0.527 nan 8.210 nan 0.000 0.445 117 F N 6.994 126.933 119.950 -0.018 0.000 2.529 117 F HA 0.554 5.082 4.527 0.001 0.000 0.320 117 F C -2.266 173.363 175.800 -0.285 0.000 1.118 117 F CA -2.234 55.663 58.000 -0.172 0.000 0.915 117 F CB 1.338 40.248 39.000 -0.149 0.000 1.161 117 F HN 0.266 nan 8.300 nan 0.000 0.445 118 P HA 0.228 nan 4.420 nan 0.000 0.274 118 P C -2.636 174.507 177.300 -0.261 0.000 1.256 118 P CA -1.498 61.274 63.100 -0.547 0.000 0.795 118 P CB -0.170 31.076 31.700 -0.756 0.000 1.038 119 P HA 0.002 nan 4.420 nan 0.000 0.265 119 P C 0.025 177.200 177.300 -0.209 0.000 1.193 119 P CA 0.310 63.209 63.100 -0.335 0.000 0.765 119 P CB -0.090 31.259 31.700 -0.584 0.000 0.823 120 S N 1.355 116.967 115.700 -0.147 0.000 2.576 120 S HA 0.082 4.552 4.470 -0.001 0.000 0.276 120 S C 1.359 175.910 174.600 -0.081 0.000 1.339 120 S CA -0.235 57.908 58.200 -0.094 0.000 1.039 120 S CB 0.282 63.436 63.200 -0.077 0.000 0.902 120 S HN 0.347 nan 8.310 nan 0.000 0.516 121 S N 2.356 118.027 115.700 -0.048 0.000 2.381 121 S HA -0.227 4.242 4.470 -0.001 0.000 0.230 121 S C 1.683 176.264 174.600 -0.032 0.000 1.052 121 S CA 2.200 60.383 58.200 -0.029 0.000 1.068 121 S CB -0.690 62.501 63.200 -0.014 0.000 0.918 121 S HN 0.904 nan 8.310 nan 0.000 0.448 122 E N 1.039 121.217 120.200 -0.037 0.000 2.150 122 E HA -0.126 4.224 4.350 -0.001 0.000 0.193 122 E C 2.084 178.659 176.600 -0.042 0.000 0.985 122 E CA 0.860 57.240 56.400 -0.034 0.000 0.814 122 E CB -0.222 29.459 29.700 -0.032 0.000 0.752 122 E HN 0.618 nan 8.360 nan 0.000 0.466 123 Q N 0.319 120.083 119.800 -0.061 0.000 2.137 123 Q HA -0.048 4.291 4.340 -0.001 0.000 0.198 123 Q C 1.989 177.947 176.000 -0.071 0.000 0.960 123 Q CA 0.670 56.429 55.803 -0.073 0.000 0.847 123 Q CB 0.063 28.740 28.738 -0.102 0.000 0.915 123 Q HN 0.316 nan 8.270 nan 0.000 0.448 124 L N 0.367 121.547 121.223 -0.072 0.000 2.093 124 L HA -0.138 4.201 4.340 -0.001 0.000 0.208 124 L C 2.764 179.624 176.870 -0.018 0.000 1.085 124 L CA 1.625 56.438 54.840 -0.044 0.000 0.755 124 L CB -0.636 41.408 42.059 -0.024 0.000 0.904 124 L HN 0.378 nan 8.230 nan 0.000 0.435 125 T N -3.110 111.434 114.554 -0.018 0.000 2.951 125 T HA -0.086 4.263 4.350 -0.001 0.000 0.268 125 T C 1.814 176.507 174.700 -0.012 0.000 1.073 125 T CA 1.445 63.539 62.100 -0.009 0.000 1.134 125 T CB -0.078 68.786 68.868 -0.007 0.000 0.884 125 T HN 0.214 nan 8.240 nan 0.000 0.479 126 S N 0.006 115.695 115.700 -0.020 0.000 2.562 126 S HA 0.394 4.864 4.470 -0.001 0.000 0.221 126 S C 1.688 176.278 174.600 -0.018 0.000 0.975 126 S CA 0.529 58.718 58.200 -0.020 0.000 0.918 126 S CB -0.146 63.038 63.200 -0.026 0.000 0.772 126 S HN 1.003 nan 8.310 nan 0.000 0.531 127 G N 0.497 109.286 108.800 -0.017 0.000 2.179 127 G HA2 -0.091 3.868 3.960 -0.001 0.000 0.220 127 G HA3 -0.091 3.868 3.960 -0.001 0.000 0.220 127 G C 0.182 175.072 174.900 -0.017 0.000 0.990 127 G CA -0.341 44.752 45.100 -0.010 0.000 0.646 127 G HN 0.823 nan 8.290 nan 0.000 0.517 128 G N -0.968 107.810 108.800 -0.037 0.000 2.735 128 G HA2 0.960 4.919 3.960 -0.001 0.000 0.301 128 G HA3 0.960 4.919 3.960 -0.001 0.000 0.301 128 G C -0.519 174.321 174.900 -0.099 0.000 1.279 128 G CA -0.089 44.978 45.100 -0.055 0.000 1.019 128 G HN 1.734 nan 8.290 nan 0.000 0.497 129 A N -0.177 122.562 122.820 -0.135 0.000 2.509 129 A HA 0.677 4.996 4.320 -0.001 0.000 0.282 129 A C -0.634 176.799 177.584 -0.251 0.000 1.054 129 A CA -0.386 51.497 52.037 -0.257 0.000 0.820 129 A CB 1.086 19.907 19.000 -0.300 0.000 1.333 129 A HN 0.868 nan 8.150 nan 0.000 0.409 130 S N 0.920 116.460 115.700 -0.265 0.000 2.473 130 S HA 0.646 5.115 4.470 -0.001 0.000 0.307 130 S C -0.287 174.173 174.600 -0.233 0.000 1.094 130 S CA -0.538 57.528 58.200 -0.224 0.000 1.070 130 S CB 1.623 64.726 63.200 -0.162 0.000 1.019 130 S HN 0.758 nan 8.310 nan 0.000 0.480 131 V N 3.652 123.431 119.914 -0.224 0.000 2.435 131 V HA 0.557 4.676 4.120 -0.001 0.000 0.290 131 V C -0.275 175.838 176.094 0.032 0.000 1.030 131 V CA -0.608 61.646 62.300 -0.075 0.000 0.881 131 V CB 1.465 33.267 31.823 -0.035 0.000 0.983 131 V HN 0.659 nan 8.190 nan 0.000 0.445 132 V N 3.569 123.581 119.914 0.164 0.000 2.680 132 V HA 0.477 4.596 4.120 -0.001 0.000 0.309 132 V C -0.406 175.800 176.094 0.185 0.000 1.052 132 V CA -0.505 61.855 62.300 0.099 0.000 0.908 132 V CB 1.994 33.701 31.823 -0.193 0.000 1.001 132 V HN 1.002 nan 8.190 nan 0.000 0.431 133 c N 5.646 124.302 118.600 0.093 0.000 2.369 133 c HA 0.738 5.307 4.570 -0.001 0.000 0.322 133 c C -0.836 173.189 174.090 -0.109 0.000 1.258 133 c CA -0.658 55.659 56.329 -0.021 0.000 1.487 133 c CB 0.014 42.440 42.510 -0.141 0.000 2.165 133 c HN 0.671 nan 8.230 nan 0.000 0.483 134 F N 5.838 125.901 119.950 0.188 0.000 2.415 134 F HA 0.617 5.142 4.527 -0.004 0.000 0.348 134 F C -0.010 175.835 175.800 0.076 0.000 1.119 134 F CA -0.924 57.156 58.000 0.135 0.000 1.069 134 F CB 1.221 40.330 39.000 0.182 0.000 1.124 134 F HN 0.271 nan 8.300 nan 0.000 0.472 135 L N 4.956 126.344 121.223 0.275 0.000 2.313 135 L HA 0.394 4.733 4.340 -0.001 0.000 0.273 135 L C -0.378 176.702 176.870 0.350 0.000 1.028 135 L CA -0.272 54.678 54.840 0.182 0.000 0.871 135 L CB 0.072 42.124 42.059 -0.012 0.000 1.242 135 L HN 0.413 nan 8.230 nan 0.000 0.434 136 N N 2.700 121.568 118.700 0.280 0.000 2.456 136 N HA 0.347 5.086 4.740 -0.001 0.000 0.296 136 N C -0.064 175.596 175.510 0.250 0.000 1.102 136 N CA -0.512 52.678 53.050 0.235 0.000 0.924 136 N CB 1.119 39.672 38.487 0.110 0.000 1.186 136 N HN 0.377 nan 8.380 nan 0.000 0.492 137 N N 0.506 119.282 118.700 0.127 0.000 2.708 137 N HA -0.201 4.539 4.740 -0.001 0.000 0.255 137 N C -1.086 174.498 175.510 0.123 0.000 1.046 137 N CA 0.684 53.764 53.050 0.050 0.000 0.715 137 N CB -1.369 37.145 38.487 0.046 0.000 0.895 137 N HN 0.456 nan 8.380 nan 0.000 0.545 138 F N -1.145 118.857 119.950 0.086 0.000 2.575 138 F HA 0.818 5.344 4.527 -0.003 0.000 0.330 138 F C -0.389 175.569 175.800 0.265 0.000 1.056 138 F CA -1.277 56.750 58.000 0.045 0.000 0.964 138 F CB 1.233 40.107 39.000 -0.209 0.000 1.258 138 F HN 0.022 nan 8.300 nan 0.000 0.484 139 Y N 1.931 122.450 120.300 0.366 0.000 2.482 139 Y HA 0.493 5.042 4.550 -0.001 0.000 0.334 139 Y C -2.840 173.376 175.900 0.527 0.000 1.091 139 Y CA -2.322 56.021 58.100 0.405 0.000 1.027 139 Y CB 2.467 41.047 38.460 0.199 0.000 1.306 139 Y HN 0.504 nan 8.280 nan 0.000 0.446 140 P HA 0.080 nan 4.420 nan 0.000 0.275 140 P C -0.157 177.141 177.300 -0.004 0.000 1.270 140 P CA -0.044 62.679 63.100 -0.628 0.000 0.791 140 P CB 1.058 32.525 31.700 -0.388 0.000 1.089 141 K N -0.556 119.700 120.400 -0.240 0.000 2.365 141 K HA -0.035 4.284 4.320 -0.001 0.000 0.199 141 K C 0.004 176.651 176.600 0.078 0.000 1.045 141 K CA 0.524 56.627 56.287 -0.307 0.000 0.962 141 K CB -0.144 31.714 32.500 -1.071 0.000 0.759 141 K HN 0.430 nan 8.250 nan 0.000 0.469 142 D N 1.286 121.699 120.400 0.022 0.000 2.401 142 D HA 0.057 4.696 4.640 -0.001 0.000 0.254 142 D C -0.363 175.999 176.300 0.103 0.000 1.192 142 D CA 0.693 54.702 54.000 0.015 0.000 0.885 142 D CB 0.903 41.661 40.800 -0.070 0.000 1.147 142 D HN 0.165 nan 8.370 nan 0.000 0.478 143 I N 2.063 122.701 120.570 0.113 0.000 2.787 143 I HA 0.141 4.311 4.170 -0.001 0.000 0.294 143 I C -1.631 174.531 176.117 0.075 0.000 1.365 143 I CA -0.663 60.675 61.300 0.064 0.000 1.029 143 I CB 2.425 40.344 38.000 -0.135 0.000 1.313 143 I HN 0.072 nan 8.210 nan 0.000 0.431 144 N N 5.140 123.850 118.700 0.017 0.000 2.372 144 N HA 0.584 5.323 4.740 -0.001 0.000 0.285 144 N C -1.833 173.659 175.510 -0.030 0.000 1.008 144 N CA -0.368 52.696 53.050 0.024 0.000 0.880 144 N CB 2.275 40.769 38.487 0.011 0.000 1.239 144 N HN 0.355 nan 8.380 nan 0.000 0.484 145 V N 3.553 123.453 119.914 -0.023 0.000 2.435 145 V HA 0.527 4.647 4.120 -0.001 0.000 0.290 145 V C -0.744 175.302 176.094 -0.081 0.000 1.030 145 V CA -0.588 61.647 62.300 -0.109 0.000 0.881 145 V CB 1.101 32.831 31.823 -0.156 0.000 0.983 145 V HN 0.671 nan 8.190 nan 0.000 0.445 146 K N 5.757 126.067 120.400 -0.150 0.000 2.323 146 K HA 0.436 4.756 4.320 -0.001 0.000 0.259 146 K C -1.648 174.858 176.600 -0.156 0.000 0.947 146 K CA -0.590 55.656 56.287 -0.069 0.000 0.819 146 K CB 1.241 33.712 32.500 -0.048 0.000 1.109 146 K HN 0.726 nan 8.250 nan 0.000 0.429 147 W N 3.295 124.588 121.300 -0.013 0.000 2.417 147 W HA 0.376 5.037 4.660 0.002 0.000 0.317 147 W C -0.107 176.389 176.519 -0.037 0.000 1.121 147 W CA -0.452 56.885 57.345 -0.013 0.000 1.208 147 W CB 1.310 30.772 29.460 0.004 0.000 1.253 147 W HN 0.256 nan 8.180 nan 0.000 0.533 148 K N 3.706 124.233 120.400 0.212 0.000 2.397 148 K HA 0.554 4.873 4.320 -0.001 0.000 0.253 148 K C -1.022 175.563 176.600 -0.026 0.000 0.932 148 K CA -0.655 55.665 56.287 0.055 0.000 0.795 148 K CB 1.754 34.242 32.500 -0.019 0.000 1.159 148 K HN 0.345 nan 8.250 nan 0.000 0.424 149 I N 2.757 123.239 120.570 -0.147 0.000 2.406 149 I HA 0.131 4.301 4.170 -0.001 0.000 0.290 149 I C -0.372 175.535 176.117 -0.351 0.000 0.999 149 I CA -0.548 60.521 61.300 -0.385 0.000 1.124 149 I CB 1.722 39.443 38.000 -0.464 0.000 1.289 149 I HN 0.679 nan 8.210 nan 0.000 0.441 150 D N 5.356 125.536 120.400 -0.367 0.000 2.733 150 D HA -0.219 4.421 4.640 -0.001 0.000 0.232 150 D C 1.190 177.410 176.300 -0.134 0.000 1.161 150 D CA 1.771 55.650 54.000 -0.202 0.000 0.653 150 D CB -0.814 39.932 40.800 -0.090 0.000 1.052 150 D HN 1.146 nan 8.370 nan 0.000 0.424 151 G N -1.801 106.920 108.800 -0.132 0.000 2.179 151 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.260 151 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.260 151 G C 0.380 175.238 174.900 -0.070 0.000 0.977 151 G CA 0.454 45.502 45.100 -0.086 0.000 0.641 151 G HN 0.548 nan 8.290 nan 0.000 0.533 152 S N 0.145 115.795 115.700 -0.082 0.000 2.475 152 S HA 0.513 4.983 4.470 -0.001 0.000 0.298 152 S C 0.092 174.668 174.600 -0.040 0.000 1.119 152 S CA -0.424 57.740 58.200 -0.059 0.000 1.085 152 S CB 1.976 65.136 63.200 -0.067 0.000 1.028 152 S HN 0.543 nan 8.310 nan 0.000 0.489 153 E N 1.740 121.931 120.200 -0.014 0.000 2.465 153 E HA 0.039 4.388 4.350 -0.001 0.000 0.260 153 E C -0.190 176.423 176.600 0.022 0.000 0.980 153 E CA -0.060 56.350 56.400 0.017 0.000 0.927 153 E CB 0.462 30.174 29.700 0.020 0.000 0.934 153 E HN 0.297 nan 8.360 nan 0.000 0.459 154 R N 3.406 123.945 120.500 0.065 0.000 2.360 154 R HA 0.134 4.473 4.340 -0.001 0.000 0.318 154 R C -0.061 176.284 176.300 0.076 0.000 0.950 154 R CA -0.250 55.877 56.100 0.045 0.000 0.837 154 R CB 1.183 31.496 30.300 0.022 0.000 1.165 154 R HN 0.705 nan 8.270 nan 0.000 0.458 155 Q N 2.412 122.237 119.800 0.043 0.000 2.390 155 Q HA 0.283 4.623 4.340 -0.001 0.000 0.216 155 Q C -0.511 175.504 176.000 0.025 0.000 0.916 155 Q CA 0.580 56.415 55.803 0.053 0.000 0.911 155 Q CB 0.511 29.275 28.738 0.042 0.000 1.035 155 Q HN 0.722 nan 8.270 nan 0.000 0.541 156 N N -0.622 118.078 118.700 0.000 0.000 2.529 156 N HA 0.398 5.137 4.740 -0.001 0.000 0.278 156 N C -0.002 175.480 175.510 -0.047 0.000 1.146 156 N CA 0.567 53.609 53.050 -0.013 0.000 0.980 156 N CB 1.202 39.684 38.487 -0.009 0.000 1.124 156 N HN 0.318 nan 8.380 nan 0.000 0.458 157 G N -0.125 108.648 108.800 -0.046 0.000 2.143 157 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.248 157 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.248 157 G C -0.256 174.572 174.900 -0.121 0.000 0.991 157 G CA -0.171 44.883 45.100 -0.076 0.000 0.689 157 G HN 0.422 nan 8.290 nan 0.000 0.522 158 V N 1.346 121.206 119.914 -0.089 0.000 2.406 158 V HA 0.622 4.741 4.120 -0.001 0.000 0.272 158 V C 0.661 176.751 176.094 -0.007 0.000 1.043 158 V CA -0.359 61.892 62.300 -0.081 0.000 0.915 158 V CB 1.504 33.336 31.823 0.014 0.000 0.988 158 V HN 0.309 nan 8.190 nan 0.000 0.466 159 L N 5.697 126.911 121.223 -0.014 0.000 2.341 159 L HA 0.623 4.963 4.340 -0.001 0.000 0.278 159 L C -0.304 176.566 176.870 0.000 0.000 1.005 159 L CA -0.464 54.383 54.840 0.011 0.000 0.818 159 L CB 1.785 43.843 42.059 -0.002 0.000 1.259 159 L HN 0.571 nan 8.230 nan 0.000 0.418 160 N N 1.322 120.006 118.700 -0.028 0.000 2.335 160 N HA 0.575 5.315 4.740 -0.001 0.000 0.304 160 N C -1.208 174.123 175.510 -0.298 0.000 1.135 160 N CA -0.497 52.403 53.050 -0.251 0.000 0.817 160 N CB 2.339 40.575 38.487 -0.419 0.000 1.294 160 N HN 0.424 nan 8.380 nan 0.000 0.497 161 S N 0.525 115.924 115.700 -0.501 0.000 2.566 161 S HA 0.551 5.020 4.470 -0.001 0.000 0.273 161 S C -1.902 172.556 174.600 -0.238 0.000 1.157 161 S CA -0.723 57.383 58.200 -0.156 0.000 0.938 161 S CB 0.660 63.861 63.200 0.001 0.000 1.087 161 S HN 0.407 nan 8.310 nan 0.000 0.474 162 W N 3.491 124.862 121.300 0.119 0.000 2.632 162 W HA 0.343 5.000 4.660 -0.004 0.000 0.328 162 W C 0.634 177.218 176.519 0.108 0.000 1.044 162 W CA -0.772 56.650 57.345 0.129 0.000 1.225 162 W CB 1.719 31.240 29.460 0.101 0.000 1.396 162 W HN 0.781 nan 8.180 nan 0.000 0.499 163 T N -1.017 113.722 114.554 0.308 0.000 2.766 163 T HA 0.132 4.481 4.350 -0.001 0.000 0.295 163 T C 0.084 174.945 174.700 0.269 0.000 1.024 163 T CA -0.453 61.775 62.100 0.215 0.000 1.018 163 T CB 1.335 70.277 68.868 0.122 0.000 1.002 163 T HN 0.174 nan 8.240 nan 0.000 0.532 164 D N 0.271 120.778 120.400 0.179 0.000 2.383 164 D HA 0.147 4.787 4.640 -0.001 0.000 0.248 164 D C 0.338 176.681 176.300 0.071 0.000 1.170 164 D CA -0.353 53.754 54.000 0.179 0.000 0.977 164 D CB 0.588 41.444 40.800 0.094 0.000 1.120 164 D HN 0.699 nan 8.370 nan 0.000 0.481 165 Q N 0.931 120.697 119.800 -0.056 0.000 2.262 165 Q HA -0.083 4.257 4.340 -0.001 0.000 0.298 165 Q C -0.618 175.262 176.000 -0.201 0.000 1.083 165 Q CA 0.285 55.857 55.803 -0.385 0.000 0.962 165 Q CB 0.320 28.853 28.738 -0.341 0.000 1.104 165 Q HN 0.255 nan 8.270 nan 0.000 0.376 166 D N 1.374 121.642 120.400 -0.220 0.000 2.443 166 D HA -0.059 4.580 4.640 -0.001 0.000 0.239 166 D C 0.730 176.966 176.300 -0.108 0.000 1.136 166 D CA 0.498 54.420 54.000 -0.130 0.000 0.879 166 D CB 0.958 41.684 40.800 -0.123 0.000 1.195 166 D HN 0.531 nan 8.370 nan 0.000 0.443 167 S N 2.360 118.018 115.700 -0.070 0.000 2.489 167 S HA -0.034 4.436 4.470 -0.001 0.000 0.228 167 S C 1.200 175.771 174.600 -0.049 0.000 0.995 167 S CA 0.993 59.162 58.200 -0.051 0.000 0.934 167 S CB 0.036 63.217 63.200 -0.032 0.000 0.771 167 S HN 0.467 nan 8.310 nan 0.000 0.522 168 K N 0.270 120.637 120.400 -0.056 0.000 2.325 168 K HA 0.126 4.445 4.320 -0.001 0.000 0.203 168 K C 1.132 177.697 176.600 -0.057 0.000 1.128 168 K CA 0.866 57.125 56.287 -0.048 0.000 0.931 168 K CB 0.097 32.573 32.500 -0.040 0.000 1.125 168 K HN 0.402 nan 8.250 nan 0.000 0.487 169 D N -0.533 119.825 120.400 -0.070 0.000 2.398 169 D HA 0.068 4.708 4.640 -0.001 0.000 0.210 169 D C -0.093 176.139 176.300 -0.114 0.000 1.094 169 D CA 0.134 54.087 54.000 -0.078 0.000 0.839 169 D CB 0.587 41.352 40.800 -0.058 0.000 0.963 169 D HN -0.080 nan 8.370 nan 0.000 0.506 170 S N -0.669 114.947 115.700 -0.139 0.000 3.380 170 S HA -0.190 4.280 4.470 -0.001 0.000 0.300 170 S C 0.657 175.116 174.600 -0.235 0.000 1.255 170 S CA 1.161 59.245 58.200 -0.193 0.000 0.963 170 S CB -2.513 60.566 63.200 -0.202 0.000 1.106 170 S HN 0.850 nan 8.310 nan 0.000 0.629 171 T N -1.157 113.274 114.554 -0.205 0.000 2.862 171 T HA 0.704 5.053 4.350 -0.001 0.000 0.276 171 T C -0.113 174.312 174.700 -0.458 0.000 0.974 171 T CA -0.544 61.441 62.100 -0.192 0.000 0.966 171 T CB 0.754 69.567 68.868 -0.090 0.000 1.072 171 T HN 0.182 nan 8.240 nan 0.000 0.538 172 Y N -0.883 119.210 120.300 -0.346 0.000 2.567 172 Y HA 0.661 5.210 4.550 -0.002 0.000 0.333 172 Y C 0.536 175.987 175.900 -0.748 0.000 1.106 172 Y CA -0.942 56.842 58.100 -0.527 0.000 1.157 172 Y CB 2.368 40.446 38.460 -0.637 0.000 1.277 172 Y HN 0.720 nan 8.280 nan 0.000 0.490 173 S N 2.283 117.903 115.700 -0.133 0.000 2.549 173 S HA 0.680 5.149 4.470 -0.001 0.000 0.280 173 S C -1.307 173.451 174.600 0.263 0.000 1.109 173 S CA -0.896 57.356 58.200 0.086 0.000 0.905 173 S CB 1.661 64.895 63.200 0.057 0.000 1.081 173 S HN 0.650 nan 8.310 nan 0.000 0.477 174 M N 2.090 121.905 119.600 0.358 0.000 2.457 174 M HA 0.640 5.119 4.480 -0.001 0.000 0.300 174 M C -1.354 175.001 176.300 0.092 0.000 1.141 174 M CA -0.326 55.006 55.300 0.053 0.000 0.901 174 M CB 2.043 34.566 32.600 -0.129 0.000 1.687 174 M HN 0.552 nan 8.290 nan 0.000 0.449 175 S N 2.079 117.787 115.700 0.014 0.000 2.451 175 S HA 0.638 5.108 4.470 -0.001 0.000 0.301 175 S C -1.164 173.410 174.600 -0.043 0.000 1.116 175 S CA -0.446 57.834 58.200 0.132 0.000 1.093 175 S CB 1.464 64.817 63.200 0.254 0.000 1.017 175 S HN 0.722 nan 8.310 nan 0.000 0.482 176 S N 2.904 118.619 115.700 0.026 0.000 2.605 176 S HA 0.620 5.089 4.470 -0.001 0.000 0.308 176 S C -0.759 173.997 174.600 0.260 0.000 1.113 176 S CA -0.459 57.821 58.200 0.134 0.000 1.049 176 S CB 1.362 64.688 63.200 0.211 0.000 1.001 176 S HN 0.749 nan 8.310 nan 0.000 0.480 177 T N 4.818 119.450 114.554 0.130 0.000 2.824 177 T HA 0.598 4.948 4.350 -0.001 0.000 0.282 177 T C -1.226 173.337 174.700 -0.229 0.000 0.993 177 T CA -0.616 61.481 62.100 -0.006 0.000 0.967 177 T CB 0.865 69.701 68.868 -0.054 0.000 0.960 177 T HN 0.522 nan 8.240 nan 0.000 0.441 178 L N 5.460 126.352 121.223 -0.552 0.000 2.280 178 L HA 0.669 5.009 4.340 -0.001 0.000 0.287 178 L C -0.326 176.297 176.870 -0.411 0.000 1.023 178 L CA 0.150 54.534 54.840 -0.759 0.000 0.819 178 L CB 1.342 42.451 42.059 -1.582 0.000 1.212 178 L HN 0.689 nan 8.230 nan 0.000 0.420 179 T N 6.897 121.290 114.554 -0.269 0.000 2.797 179 T HA 0.716 5.065 4.350 -0.001 0.000 0.279 179 T C -0.376 174.252 174.700 -0.120 0.000 0.991 179 T CA -0.474 61.522 62.100 -0.173 0.000 0.979 179 T CB 0.944 69.738 68.868 -0.124 0.000 0.943 179 T HN 0.619 nan 8.240 nan 0.000 0.444 180 L N 0.076 121.248 121.223 -0.086 0.000 2.341 180 L HA 0.820 5.159 4.340 -0.001 0.000 0.254 180 L C 0.234 177.104 176.870 -0.001 0.000 1.040 180 L CA -1.449 53.380 54.840 -0.019 0.000 0.837 180 L CB 1.434 43.519 42.059 0.044 0.000 1.425 180 L HN 0.605 nan 8.230 nan 0.000 0.414 181 T N -2.707 111.867 114.554 0.033 0.000 2.918 181 T HA 0.121 4.470 4.350 -0.001 0.000 0.302 181 T C 0.926 175.675 174.700 0.083 0.000 1.045 181 T CA -0.146 61.977 62.100 0.039 0.000 1.114 181 T CB 1.493 70.386 68.868 0.042 0.000 0.965 181 T HN 0.890 nan 8.240 nan 0.000 0.540 182 K N 1.278 121.716 120.400 0.064 0.000 2.077 182 K HA -0.295 4.025 4.320 -0.001 0.000 0.213 182 K C 1.755 178.449 176.600 0.156 0.000 1.051 182 K CA 2.486 58.837 56.287 0.107 0.000 0.929 182 K CB -0.448 32.087 32.500 0.059 0.000 0.715 182 K HN 0.853 nan 8.250 nan 0.000 0.451 183 D N -0.054 120.406 120.400 0.100 0.000 2.117 183 D HA -0.184 4.456 4.640 -0.001 0.000 0.197 183 D C 1.894 178.252 176.300 0.096 0.000 0.987 183 D CA 1.489 55.537 54.000 0.079 0.000 0.829 183 D CB 0.047 40.875 40.800 0.047 0.000 0.961 183 D HN 0.388 nan 8.370 nan 0.000 0.460 184 E N -1.466 118.812 120.200 0.129 0.000 2.110 184 E HA -0.252 4.098 4.350 -0.001 0.000 0.193 184 E C 1.881 178.661 176.600 0.300 0.000 0.988 184 E CA 0.735 57.248 56.400 0.188 0.000 0.804 184 E CB -0.299 29.510 29.700 0.182 0.000 0.745 184 E HN 0.469 nan 8.360 nan 0.000 0.458 185 Y N 1.544 121.948 120.300 0.173 0.000 2.181 185 Y HA -0.188 4.364 4.550 0.002 0.000 0.288 185 Y C 1.903 177.940 175.900 0.228 0.000 1.146 185 Y CA 1.812 60.039 58.100 0.212 0.000 1.164 185 Y CB 0.102 38.590 38.460 0.047 0.000 0.982 185 Y HN 0.046 nan 8.280 nan 0.000 0.515 186 E N 0.113 120.333 120.200 0.033 0.000 2.216 186 E HA -0.101 4.249 4.350 -0.001 0.000 0.192 186 E C 2.035 178.577 176.600 -0.097 0.000 0.988 186 E CA 0.704 57.071 56.400 -0.055 0.000 0.834 186 E CB -0.168 29.558 29.700 0.043 0.000 0.772 186 E HN 0.519 nan 8.360 nan 0.000 0.479 187 R N 0.037 120.468 120.500 -0.115 0.000 2.323 187 R HA 0.040 4.379 4.340 -0.001 0.000 0.198 187 R C 0.478 176.421 176.300 -0.595 0.000 0.988 187 R CA 0.479 56.401 56.100 -0.297 0.000 1.041 187 R CB 0.179 30.297 30.300 -0.303 0.000 0.926 187 R HN 0.156 nan 8.270 nan 0.000 0.476 188 H N -2.123 116.902 119.070 -0.075 0.000 2.865 188 H HA 0.163 4.718 4.556 -0.001 0.000 0.372 188 H C -0.039 175.196 175.328 -0.156 0.000 1.173 188 H CA -0.764 55.195 56.048 -0.148 0.000 1.147 188 H CB 1.998 31.615 29.762 -0.241 0.000 1.805 188 H HN -0.154 nan 8.280 nan 0.000 0.553 189 N N -0.019 118.631 118.700 -0.083 0.000 2.571 189 N HA -0.063 4.676 4.740 -0.001 0.000 0.195 189 N C 0.058 175.482 175.510 -0.143 0.000 1.040 189 N CA 0.358 53.372 53.050 -0.060 0.000 0.890 189 N CB 0.656 39.112 38.487 -0.052 0.000 1.233 189 N HN 0.317 nan 8.380 nan 0.000 0.435 190 S N -0.012 115.484 115.700 -0.340 0.000 2.422 190 S HA 0.368 4.838 4.470 -0.001 0.000 0.298 190 S C -1.572 172.603 174.600 -0.709 0.000 1.118 190 S CA -0.415 57.564 58.200 -0.369 0.000 1.083 190 S CB -0.253 62.806 63.200 -0.236 0.000 0.971 190 S HN 0.211 nan 8.310 nan 0.000 0.478 191 Y N 2.582 122.608 120.300 -0.456 0.000 2.331 191 Y HA 0.434 4.985 4.550 0.000 0.000 0.334 191 Y C 0.547 176.308 175.900 -0.231 0.000 0.960 191 Y CA -0.674 57.200 58.100 -0.378 0.000 1.130 191 Y CB 2.219 40.278 38.460 -0.669 0.000 1.164 191 Y HN 0.415 nan 8.280 nan 0.000 0.458 192 T N 2.759 117.348 114.554 0.058 0.000 2.881 192 T HA 0.281 4.631 4.350 -0.001 0.000 0.290 192 T C -1.306 173.300 174.700 -0.156 0.000 1.000 192 T CA -0.519 61.559 62.100 -0.036 0.000 0.978 192 T CB 1.119 69.942 68.868 -0.074 0.000 0.997 192 T HN 0.711 nan 8.240 nan 0.000 0.443 193 c N 3.906 122.301 118.600 -0.341 0.000 2.281 193 c HA 0.541 5.110 4.570 -0.001 0.000 0.325 193 c C -0.140 173.729 174.090 -0.368 0.000 1.282 193 c CA -0.416 55.527 56.329 -0.644 0.000 1.640 193 c CB -0.687 41.434 42.510 -0.649 0.000 2.288 193 c HN 0.872 nan 8.230 nan 0.000 0.507 194 E N 3.774 123.767 120.200 -0.346 0.000 2.185 194 E HA 0.529 4.878 4.350 -0.001 0.000 0.261 194 E C -0.741 175.748 176.600 -0.185 0.000 0.879 194 E CA -0.200 56.078 56.400 -0.205 0.000 0.756 194 E CB 1.784 31.400 29.700 -0.140 0.000 1.152 194 E HN 0.797 nan 8.360 nan 0.000 0.416 195 A N 2.942 125.671 122.820 -0.152 0.000 2.260 195 A HA 0.439 4.758 4.320 -0.001 0.000 0.314 195 A C -0.176 177.361 177.584 -0.079 0.000 1.257 195 A CA -0.456 51.498 52.037 -0.138 0.000 0.871 195 A CB 0.754 19.654 19.000 -0.167 0.000 1.166 195 A HN 0.444 nan 8.150 nan 0.000 0.522 196 T N 2.826 117.346 114.554 -0.057 0.000 2.770 196 T HA 0.497 4.846 4.350 -0.001 0.000 0.297 196 T C -0.729 173.984 174.700 0.020 0.000 0.997 196 T CA 0.171 62.260 62.100 -0.018 0.000 0.949 196 T CB 0.083 68.937 68.868 -0.024 0.000 0.941 196 T HN 0.770 nan 8.240 nan 0.000 0.457 197 H N 1.502 120.525 119.070 -0.078 0.000 2.895 197 H HA 0.408 4.963 4.556 -0.001 0.000 0.373 197 H C 0.965 176.281 175.328 -0.020 0.000 1.174 197 H CA -1.023 54.985 56.048 -0.066 0.000 1.144 197 H CB 1.444 31.148 29.762 -0.096 0.000 1.793 197 H HN 0.419 nan 8.280 nan 0.000 0.551 198 K N 0.112 120.262 120.400 -0.416 0.000 2.360 198 K HA -0.106 4.213 4.320 -0.001 0.000 0.201 198 K C 1.195 177.783 176.600 -0.019 0.000 1.046 198 K CA 1.861 58.042 56.287 -0.177 0.000 0.945 198 K CB -0.412 31.979 32.500 -0.182 0.000 0.750 198 K HN 0.584 nan 8.250 nan 0.000 0.464 199 T N -2.760 111.868 114.554 0.125 0.000 3.077 199 T HA -0.044 4.306 4.350 -0.001 0.000 0.269 199 T C 0.691 175.455 174.700 0.107 0.000 1.146 199 T CA 0.498 62.707 62.100 0.181 0.000 1.091 199 T CB -0.170 68.873 68.868 0.293 0.000 0.892 199 T HN 0.214 nan 8.240 nan 0.000 0.533 200 S N -0.268 115.479 115.700 0.078 0.000 2.550 200 S HA 0.477 4.947 4.470 -0.001 0.000 0.270 200 S C 0.943 175.557 174.600 0.023 0.000 1.145 200 S CA -0.122 58.105 58.200 0.044 0.000 0.852 200 S CB 1.696 64.921 63.200 0.041 0.000 1.119 200 S HN 0.366 nan 8.310 nan 0.000 0.465 201 T N -0.120 114.442 114.554 0.013 0.000 3.054 201 T HA 0.213 4.563 4.350 -0.001 0.000 0.259 201 T C 0.771 175.470 174.700 -0.001 0.000 1.092 201 T CA 0.740 62.842 62.100 0.003 0.000 1.121 201 T CB -0.365 68.504 68.868 0.003 0.000 0.912 201 T HN 0.739 nan 8.240 nan 0.000 0.489 202 S N 1.384 117.084 115.700 0.000 0.000 2.568 202 S HA 0.724 5.194 4.470 -0.001 0.000 0.302 202 S C -3.192 171.403 174.600 -0.009 0.000 1.082 202 S CA -1.757 56.439 58.200 -0.007 0.000 1.009 202 S CB 1.495 64.691 63.200 -0.008 0.000 1.069 202 S HN 0.032 nan 8.310 nan 0.000 0.500 203 P HA 0.280 nan 4.420 nan 0.000 0.269 203 P C -0.818 176.461 177.300 -0.036 0.000 1.209 203 P CA -0.247 62.834 63.100 -0.032 0.000 0.776 203 P CB 0.159 31.832 31.700 -0.045 0.000 0.876 204 I N 1.687 122.229 120.570 -0.047 0.000 2.371 204 I HA 0.142 4.312 4.170 -0.001 0.000 0.290 204 I C -0.083 175.988 176.117 -0.077 0.000 1.028 204 I CA -0.404 60.864 61.300 -0.053 0.000 1.345 204 I CB 0.844 38.812 38.000 -0.053 0.000 1.407 204 I HN -0.016 nan 8.210 nan 0.000 0.501 205 V N 6.970 126.843 119.914 -0.067 0.000 2.417 205 V HA 0.461 4.580 4.120 -0.001 0.000 0.291 205 V C -0.049 176.002 176.094 -0.072 0.000 1.024 205 V CA -0.829 61.423 62.300 -0.080 0.000 0.861 205 V CB 1.408 33.194 31.823 -0.061 0.000 0.985 205 V HN 0.523 nan 8.190 nan 0.000 0.436 206 K N 3.324 123.669 120.400 -0.092 0.000 2.413 206 K HA 0.651 4.970 4.320 -0.001 0.000 0.257 206 K C -0.406 176.173 176.600 -0.036 0.000 0.946 206 K CA -0.209 56.042 56.287 -0.060 0.000 0.823 206 K CB 2.273 34.730 32.500 -0.071 0.000 1.109 206 K HN 0.886 nan 8.250 nan 0.000 0.427 207 S N 1.775 117.480 115.700 0.008 0.000 2.671 207 S HA 0.870 5.339 4.470 -0.001 0.000 0.299 207 S C -0.517 174.174 174.600 0.151 0.000 1.116 207 S CA -0.841 57.374 58.200 0.026 0.000 0.912 207 S CB 1.308 64.487 63.200 -0.035 0.000 1.130 207 S HN 0.486 nan 8.310 nan 0.000 0.501 208 F N -1.095 118.910 119.950 0.091 0.000 2.631 208 F HA 0.743 5.268 4.527 -0.002 0.000 0.308 208 F C -1.532 174.356 175.800 0.147 0.000 1.097 208 F CA -1.066 56.992 58.000 0.095 0.000 0.952 208 F CB 1.097 40.149 39.000 0.086 0.000 1.307 208 F HN 0.440 nan 8.300 nan 0.000 0.450 209 N N 2.191 121.061 118.700 0.284 0.000 2.408 209 N HA 0.335 5.075 4.740 -0.001 0.000 0.280 209 N C 0.687 176.418 175.510 0.367 0.000 1.002 209 N CA -0.688 52.474 53.050 0.187 0.000 0.907 209 N CB 2.093 40.641 38.487 0.102 0.000 1.161 209 N HN 0.817 nan 8.380 nan 0.000 0.488 210 R N 2.025 122.736 120.500 0.351 0.000 2.105 210 R HA -0.116 4.224 4.340 -0.001 0.000 0.239 210 R C 0.635 177.042 176.300 0.180 0.000 1.135 210 R CA 1.475 57.770 56.100 0.325 0.000 0.967 210 R CB 0.216 30.583 30.300 0.112 0.000 0.861 210 R HN 0.469 nan 8.270 nan 0.000 0.442 211 N N 0.209 118.978 118.700 0.116 0.000 2.132 211 N HA -0.069 4.671 4.740 -0.001 0.000 0.187 211 N C 0.357 175.911 175.510 0.074 0.000 1.038 211 N CA 1.017 54.110 53.050 0.072 0.000 0.846 211 N CB -0.063 38.448 38.487 0.040 0.000 1.012 211 N HN 0.239 nan 8.380 nan 0.000 0.429 212 E N 0.000 120.248 120.200 0.081 0.000 2.725 212 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 212 E CA 0.000 56.441 56.400 0.069 0.000 0.976 212 E CB 0.000 29.734 29.700 0.057 0.000 0.812 212 E HN 0.000 nan 8.360 nan 0.000 0.440