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 2hjs_1_A DATA FIRST_RESID 3 DATA SEQUENCE QPLNVAVVGA TGSVGEALVG LLDERDFPLH RLHLLASAES AGQRXGFAES DATA SEQUENCE SLRVGDVDSF DFSSVGLAFF AAAAEVSRAH AERARAAGCS VIDLSGALEP DATA SEQUENCE SVAPPVXVSV NAERLASQAA PFLLSSPCAV AAELCEVLAP LLATLDCRQL DATA SEQUENCE NLTACLSVSS LGREGVKELA RQTAELLNAR PLEPRLFDRQ IAFNLLAQVG DATA SEQUENCE AVDAEGHSAI ERRIFAEVQA LLGERIGPLN VTCIQAPVFF GDSLSVTLQC DATA SEQUENCE AEPVDLAAVT RVLDATKGIE WVGEGDYPTV VGDALGQDET YVGRVRAGQA DATA SEQUENCE DPCQVNLWIV SDNVRKGAAL NAVLLGELLI KHYL 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.994 176.000 -0.009 0.000 1.003 3 Q CA 0.000 55.801 55.803 -0.002 0.000 1.022 3 Q CB 0.000 28.726 28.738 -0.021 0.000 1.108 4 P HA 0.298 nan 4.420 nan 0.000 0.271 4 P C -0.788 176.552 177.300 0.067 0.000 1.216 4 P CA -0.103 62.963 63.100 -0.057 0.000 0.771 4 P CB 0.374 31.913 31.700 -0.270 0.000 0.864 5 L N 3.530 124.828 121.223 0.126 0.000 2.262 5 L HA 0.348 4.689 4.340 0.000 0.000 0.288 5 L C -0.508 176.503 176.870 0.235 0.000 1.035 5 L CA -0.324 54.621 54.840 0.175 0.000 0.820 5 L CB 0.109 42.271 42.059 0.171 0.000 1.204 5 L HN 0.236 nan 8.230 nan 0.000 0.424 6 N N 4.092 122.930 118.700 0.229 0.000 2.430 6 N HA 0.554 5.294 4.740 0.000 0.000 0.292 6 N C -1.146 174.508 175.510 0.239 0.000 1.051 6 N CA -0.342 52.852 53.050 0.240 0.000 0.917 6 N CB 2.390 41.041 38.487 0.274 0.000 1.164 6 N HN 0.361 nan 8.380 nan 0.000 0.484 7 V N 0.665 120.701 119.914 0.204 0.000 2.604 7 V HA 0.753 4.873 4.120 0.000 0.000 0.305 7 V C -0.227 175.950 176.094 0.138 0.000 1.043 7 V CA -0.954 61.450 62.300 0.173 0.000 0.888 7 V CB 1.683 33.601 31.823 0.158 0.000 0.995 7 V HN 0.782 nan 8.190 nan 0.000 0.429 8 A N 3.876 126.771 122.820 0.123 0.000 2.337 8 A HA 0.869 5.190 4.320 0.000 0.000 0.329 8 A C -0.883 176.688 177.584 -0.020 0.000 1.146 8 A CA -0.563 51.453 52.037 -0.035 0.000 0.800 8 A CB 1.622 20.540 19.000 -0.137 0.000 1.220 8 A HN 0.703 nan 8.150 nan 0.000 0.472 9 V N 3.297 123.131 119.914 -0.133 0.000 2.326 9 V HA 0.280 4.400 4.120 0.000 0.000 0.281 9 V C -0.260 175.696 176.094 -0.230 0.000 1.015 9 V CA -0.506 61.731 62.300 -0.105 0.000 0.823 9 V CB 1.224 32.973 31.823 -0.123 0.000 1.009 9 V HN 0.634 nan 8.190 nan 0.000 0.436 10 V N 4.180 123.912 119.914 -0.302 0.000 2.461 10 V HA 0.646 4.766 4.120 0.000 0.000 0.275 10 V C 1.161 177.124 176.094 -0.220 0.000 1.047 10 V CA 0.803 62.863 62.300 -0.400 0.000 0.955 10 V CB 0.788 32.087 31.823 -0.873 0.000 0.988 10 V HN 1.211 nan 8.190 nan 0.000 0.471 11 G N 4.200 112.904 108.800 -0.160 0.000 2.165 11 G HA2 -0.124 3.836 3.960 0.000 0.000 0.226 11 G HA3 -0.124 3.836 3.960 0.000 0.000 0.226 11 G C 0.795 175.649 174.900 -0.077 0.000 1.035 11 G CA 0.299 45.350 45.100 -0.082 0.000 0.744 11 G HN 1.287 nan 8.290 nan 0.000 0.501 12 A N -0.297 122.459 122.820 -0.106 0.000 2.067 12 A HA 0.208 4.528 4.320 0.000 0.000 0.219 12 A C 2.480 180.022 177.584 -0.071 0.000 1.158 12 A CA 2.622 54.598 52.037 -0.102 0.000 0.661 12 A CB -0.477 18.445 19.000 -0.130 0.000 0.801 12 A HN 1.610 nan 8.150 nan 0.000 0.452 13 T N -3.140 111.380 114.554 -0.057 0.000 3.081 13 T HA 0.362 4.713 4.350 0.000 0.000 0.250 13 T C 1.021 175.708 174.700 -0.022 0.000 1.100 13 T CA 0.395 62.473 62.100 -0.038 0.000 1.038 13 T CB -0.176 68.672 68.868 -0.033 0.000 0.962 13 T HN 0.394 nan 8.240 nan 0.000 0.516 14 G N 1.289 110.077 108.800 -0.020 0.000 2.599 14 G HA2 0.378 4.338 3.960 0.000 0.000 0.264 14 G HA3 0.378 4.338 3.960 0.000 0.000 0.264 14 G C 1.100 176.000 174.900 -0.001 0.000 1.200 14 G CA -0.019 45.080 45.100 -0.002 0.000 0.896 14 G HN 0.322 nan 8.290 nan 0.000 0.536 15 S N -0.786 114.925 115.700 0.018 0.000 2.368 15 S HA -0.143 4.327 4.470 0.000 0.000 0.224 15 S C 2.231 176.833 174.600 0.003 0.000 1.029 15 S CA 1.348 59.561 58.200 0.021 0.000 0.988 15 S CB -0.379 62.858 63.200 0.063 0.000 0.838 15 S HN 0.263 nan 8.310 nan 0.000 0.462 16 V N 2.458 122.377 119.914 0.009 0.000 2.358 16 V HA -0.007 4.113 4.120 0.000 0.000 0.246 16 V C 2.925 178.997 176.094 -0.036 0.000 1.047 16 V CA 1.743 64.039 62.300 -0.006 0.000 1.035 16 V CB -1.681 30.149 31.823 0.012 0.000 0.658 16 V HN 0.643 nan 8.190 nan 0.000 0.452 17 G N -0.794 107.985 108.800 -0.035 0.000 2.446 17 G HA2 -0.297 3.663 3.960 0.000 0.000 0.217 17 G HA3 -0.297 3.663 3.960 0.000 0.000 0.217 17 G C 1.537 176.390 174.900 -0.079 0.000 1.168 17 G CA 0.975 46.037 45.100 -0.063 0.000 0.771 17 G HN 0.538 nan 8.290 nan 0.000 0.551 18 E N 0.395 120.562 120.200 -0.056 0.000 2.085 18 E HA -0.099 4.251 4.350 0.000 0.000 0.194 18 E C 2.833 179.398 176.600 -0.057 0.000 0.994 18 E CA 0.959 57.328 56.400 -0.050 0.000 0.801 18 E CB -0.203 29.475 29.700 -0.036 0.000 0.743 18 E HN 0.355 nan 8.360 nan 0.000 0.453 19 A N 1.156 123.940 122.820 -0.061 0.000 1.933 19 A HA -0.148 4.172 4.320 0.000 0.000 0.218 19 A C 2.176 179.704 177.584 -0.093 0.000 1.175 19 A CA 1.003 52.999 52.037 -0.068 0.000 0.628 19 A CB -0.594 18.370 19.000 -0.060 0.000 0.814 19 A HN 0.395 nan 8.150 nan 0.000 0.444 20 L N -0.360 120.786 121.223 -0.130 0.000 2.093 20 L HA -0.111 4.229 4.340 0.000 0.000 0.208 20 L C 2.367 179.100 176.870 -0.228 0.000 1.085 20 L CA 1.171 55.876 54.840 -0.225 0.000 0.755 20 L CB -0.142 41.737 42.059 -0.301 0.000 0.904 20 L HN 0.213 nan 8.230 nan 0.000 0.435 21 V N 0.010 119.833 119.914 -0.151 0.000 2.343 21 V HA -0.219 3.901 4.120 0.000 0.000 0.247 21 V C 2.631 178.764 176.094 0.066 0.000 1.051 21 V CA 1.873 64.132 62.300 -0.068 0.000 1.036 21 V CB -1.370 30.423 31.823 -0.050 0.000 0.654 21 V HN 0.646 nan 8.190 nan 0.000 0.451 22 G N -0.320 108.489 108.800 0.015 0.000 2.442 22 G HA2 -0.215 3.745 3.960 0.000 0.000 0.219 22 G HA3 -0.215 3.745 3.960 0.000 0.000 0.219 22 G C 1.591 176.486 174.900 -0.007 0.000 1.141 22 G CA 0.904 46.010 45.100 0.009 0.000 0.763 22 G HN 0.472 nan 8.290 nan 0.000 0.554 23 L N -0.057 121.143 121.223 -0.038 0.000 2.141 23 L HA 0.041 4.381 4.340 0.000 0.000 0.209 23 L C 2.849 179.719 176.870 0.000 0.000 1.094 23 L CA 0.321 55.139 54.840 -0.037 0.000 0.763 23 L CB -0.325 41.688 42.059 -0.077 0.000 0.908 23 L HN 0.190 nan 8.230 nan 0.000 0.437 24 L N -0.348 120.868 121.223 -0.012 0.000 2.079 24 L HA -0.253 4.088 4.340 0.000 0.000 0.210 24 L C 2.278 179.287 176.870 0.231 0.000 1.081 24 L CA 1.326 56.219 54.840 0.088 0.000 0.752 24 L CB -0.541 41.528 42.059 0.017 0.000 0.896 24 L HN 0.340 nan 8.230 nan 0.000 0.433 25 D N 0.047 120.540 120.400 0.155 0.000 2.110 25 D HA -0.177 4.463 4.640 0.000 0.000 0.202 25 D C 2.053 178.314 176.300 -0.066 0.000 0.975 25 D CA 1.134 55.062 54.000 -0.120 0.000 0.839 25 D CB 0.086 40.644 40.800 -0.402 0.000 0.996 25 D HN 0.181 nan 8.370 nan 0.000 0.464 26 E N -0.324 119.853 120.200 -0.038 0.000 2.097 26 E HA -0.179 4.172 4.350 0.000 0.000 0.196 26 E C 1.831 178.437 176.600 0.010 0.000 1.000 26 E CA 0.939 57.324 56.400 -0.024 0.000 0.804 26 E CB 0.067 29.757 29.700 -0.016 0.000 0.740 26 E HN 0.245 nan 8.360 nan 0.000 0.454 27 R N 0.352 120.882 120.500 0.051 0.000 2.334 27 R HA 0.030 4.370 4.340 0.000 0.000 0.220 27 R C -0.259 176.102 176.300 0.102 0.000 0.917 27 R CA 0.065 56.212 56.100 0.079 0.000 1.073 27 R CB 0.325 30.694 30.300 0.115 0.000 1.056 27 R HN 0.094 nan 8.270 nan 0.000 0.506 28 D N 1.077 121.534 120.400 0.095 0.000 2.686 28 D HA -0.235 4.405 4.640 0.000 0.000 0.235 28 D C -0.757 175.641 176.300 0.162 0.000 1.160 28 D CA 0.826 54.888 54.000 0.103 0.000 0.645 28 D CB -0.906 39.923 40.800 0.048 0.000 1.039 28 D HN 0.194 nan 8.370 nan 0.000 0.423 29 F N 1.249 121.252 119.950 0.088 0.000 2.608 29 F HA 0.066 4.594 4.527 0.000 0.000 0.380 29 F C -1.152 174.722 175.800 0.123 0.000 1.083 29 F CA -1.092 56.975 58.000 0.112 0.000 1.266 29 F CB 0.723 39.804 39.000 0.136 0.000 1.076 29 F HN -0.060 nan 8.300 nan 0.000 0.574 30 P HA 0.094 nan 4.420 nan 0.000 0.220 30 P C -1.047 176.329 177.300 0.128 0.000 1.778 30 P CA -0.075 63.024 63.100 -0.001 0.000 0.912 30 P CB -0.680 30.955 31.700 -0.108 0.000 1.861 31 L N -2.864 118.543 121.223 0.306 0.000 2.421 31 L HA 0.442 4.782 4.340 0.000 0.000 0.263 31 L C 1.607 178.632 176.870 0.258 0.000 1.122 31 L CA -0.181 54.849 54.840 0.316 0.000 0.804 31 L CB -0.075 42.198 42.059 0.355 0.000 1.150 31 L HN -0.028 nan 8.230 nan 0.000 0.457 32 H N 0.887 120.027 119.070 0.118 0.000 2.297 32 H HA 0.360 4.917 4.556 0.001 0.000 0.317 32 H C 0.032 175.389 175.328 0.048 0.000 1.062 32 H CA -0.016 56.081 56.048 0.081 0.000 1.431 32 H CB 0.595 30.401 29.762 0.075 0.000 1.452 32 H HN 0.585 nan 8.280 nan 0.000 0.565 33 R N 1.010 121.464 120.500 -0.078 0.000 2.589 33 R HA 0.352 4.693 4.340 0.000 0.000 0.293 33 R C -1.397 174.750 176.300 -0.254 0.000 0.963 33 R CA -0.903 55.050 56.100 -0.245 0.000 0.905 33 R CB 2.360 32.508 30.300 -0.253 0.000 1.144 33 R HN 0.125 nan 8.270 nan 0.000 0.459 34 L N 2.927 123.894 121.223 -0.427 0.000 2.313 34 L HA 0.374 4.714 4.340 0.000 0.000 0.283 34 L C -1.101 175.404 176.870 -0.607 0.000 1.013 34 L CA -0.317 54.247 54.840 -0.459 0.000 0.816 34 L CB 1.161 42.847 42.059 -0.621 0.000 1.236 34 L HN 0.564 nan 8.230 nan 0.000 0.419 35 H N 6.582 125.532 119.070 -0.201 0.000 2.587 35 H HA 0.411 4.967 4.556 0.000 0.000 0.325 35 H C -0.937 174.174 175.328 -0.362 0.000 1.012 35 H CA -0.571 55.322 56.048 -0.259 0.000 1.213 35 H CB 1.647 31.245 29.762 -0.273 0.000 1.431 35 H HN 0.523 nan 8.280 nan 0.000 0.492 36 L N 5.173 126.265 121.223 -0.219 0.000 2.275 36 L HA 0.422 4.762 4.340 0.000 0.000 0.288 36 L C -0.204 176.507 176.870 -0.265 0.000 1.046 36 L CA -0.390 54.309 54.840 -0.235 0.000 0.805 36 L CB 0.844 42.795 42.059 -0.181 0.000 1.193 36 L HN 0.288 nan 8.230 nan 0.000 0.426 37 L N 2.965 124.006 121.223 -0.303 0.000 2.371 37 L HA 0.958 5.298 4.340 0.000 0.000 0.262 37 L C -0.272 176.469 176.870 -0.215 0.000 1.006 37 L CA -0.413 54.242 54.840 -0.310 0.000 0.818 37 L CB 2.113 43.877 42.059 -0.492 0.000 1.354 37 L HN 0.758 nan 8.230 nan 0.000 0.415 38 A N 0.630 123.354 122.820 -0.159 0.000 2.568 38 A HA 0.793 5.113 4.320 0.000 0.000 0.291 38 A C -0.970 176.574 177.584 -0.067 0.000 1.159 38 A CA -0.530 51.446 52.037 -0.101 0.000 0.679 38 A CB 1.370 20.326 19.000 -0.073 0.000 1.285 38 A HN 0.502 nan 8.150 nan 0.000 0.428 39 S N 0.096 115.779 115.700 -0.027 0.000 2.585 39 S HA 0.404 4.874 4.470 0.000 0.000 0.273 39 S C 1.702 176.301 174.600 -0.003 0.000 1.339 39 S CA 0.130 58.332 58.200 0.002 0.000 1.028 39 S CB 1.246 64.460 63.200 0.024 0.000 0.906 39 S HN 1.637 nan 8.310 nan 0.000 0.528 40 A N 2.373 125.199 122.820 0.009 0.000 2.009 40 A HA -0.238 4.082 4.320 0.000 0.000 0.222 40 A C 1.913 179.498 177.584 0.002 0.000 1.175 40 A CA 2.105 54.146 52.037 0.006 0.000 0.651 40 A CB -0.794 18.216 19.000 0.017 0.000 0.815 40 A HN 0.819 nan 8.150 nan 0.000 0.459 41 E N 0.176 120.379 120.200 0.005 0.000 2.045 41 E HA -0.184 4.166 4.350 0.000 0.000 0.212 41 E C 2.303 178.901 176.600 -0.004 0.000 1.039 41 E CA 2.134 58.535 56.400 0.002 0.000 0.860 41 E CB -0.483 29.220 29.700 0.005 0.000 0.776 41 E HN 0.604 nan 8.360 nan 0.000 0.467 42 S N 0.129 115.823 115.700 -0.010 0.000 2.496 42 S HA 0.219 4.689 4.470 0.000 0.000 0.224 42 S C 0.712 175.298 174.600 -0.024 0.000 0.996 42 S CA 0.228 58.418 58.200 -0.017 0.000 0.927 42 S CB 0.029 63.216 63.200 -0.022 0.000 0.774 42 S HN 0.421 nan 8.310 nan 0.000 0.524 43 A N 0.904 123.710 122.820 -0.024 0.000 2.555 43 A HA 0.456 4.776 4.320 0.000 0.000 0.233 43 A C 1.561 179.132 177.584 -0.021 0.000 1.060 43 A CA 0.587 52.606 52.037 -0.029 0.000 0.759 43 A CB -0.635 18.350 19.000 -0.024 0.000 0.995 43 A HN 1.006 nan 8.150 nan 0.000 0.506 44 G N 0.127 108.914 108.800 -0.023 0.000 2.234 44 G HA2 -0.240 3.720 3.960 0.000 0.000 0.235 44 G HA3 -0.240 3.720 3.960 0.000 0.000 0.235 44 G C 0.350 175.240 174.900 -0.016 0.000 0.997 44 G CA 0.524 45.615 45.100 -0.016 0.000 0.623 44 G HN 1.576 nan 8.290 nan 0.000 0.514 45 Q N 0.629 120.417 119.800 -0.020 0.000 2.256 45 Q HA 0.748 5.088 4.340 0.000 0.000 0.232 45 Q C 0.296 176.283 176.000 -0.021 0.000 0.965 45 Q CA -0.699 55.094 55.803 -0.018 0.000 0.908 45 Q CB 1.217 29.945 28.738 -0.017 0.000 1.209 45 Q HN 0.498 nan 8.270 nan 0.000 0.489 49 F N 2.035 121.957 119.950 -0.046 0.000 2.630 49 F HA 0.579 5.106 4.527 0.000 0.000 0.325 49 F C 0.417 176.195 175.800 -0.037 0.000 1.184 49 F CA 0.590 58.561 58.000 -0.047 0.000 1.011 49 F CB 1.921 40.886 39.000 -0.058 0.000 1.268 49 F HN 2.033 nan 8.300 nan 0.000 0.480 50 A N 4.432 126.800 122.820 -0.752 0.000 2.640 50 A HA -0.231 4.090 4.320 0.000 0.000 0.300 50 A C 0.966 178.416 177.584 -0.223 0.000 1.499 50 A CA 1.805 53.510 52.037 -0.553 0.000 0.759 50 A CB -2.290 16.296 19.000 -0.690 0.000 1.048 50 A HN 1.196 nan 8.150 nan 0.000 0.450 51 E N -2.727 117.385 120.200 -0.148 0.000 3.975 51 E HA -0.299 4.052 4.350 0.000 0.000 0.342 51 E C 0.533 177.113 176.600 -0.034 0.000 0.677 51 E CA 1.336 57.691 56.400 -0.074 0.000 1.238 51 E CB -2.146 27.513 29.700 -0.068 0.000 1.665 51 E HN 2.012 nan 8.360 nan 0.000 0.429 52 S N -0.258 115.434 115.700 -0.014 0.000 2.730 52 S HA 0.604 5.074 4.470 0.000 0.000 0.284 52 S C -0.101 174.525 174.600 0.043 0.000 1.153 52 S CA -0.087 58.126 58.200 0.022 0.000 0.995 52 S CB 2.299 65.524 63.200 0.042 0.000 1.058 52 S HN 0.152 nan 8.310 nan 0.000 0.552 53 S N 0.588 116.309 115.700 0.034 0.000 2.552 53 S HA 0.645 5.116 4.470 0.000 0.000 0.314 53 S C -1.419 173.193 174.600 0.020 0.000 1.099 53 S CA -0.731 57.486 58.200 0.027 0.000 1.070 53 S CB -0.160 63.046 63.200 0.010 0.000 0.998 53 S HN 0.565 nan 8.310 nan 0.000 0.474 54 L N 4.299 125.531 121.223 0.015 0.000 2.329 54 L HA 0.592 4.932 4.340 0.000 0.000 0.279 54 L C 0.492 177.346 176.870 -0.026 0.000 1.014 54 L CA -0.354 54.477 54.840 -0.015 0.000 0.814 54 L CB 1.532 43.563 42.059 -0.046 0.000 1.257 54 L HN 0.666 nan 8.230 nan 0.000 0.424 55 R N 1.628 122.112 120.500 -0.027 0.000 2.340 55 R HA 0.459 4.799 4.340 0.000 0.000 0.300 55 R C -1.039 175.234 176.300 -0.045 0.000 1.069 55 R CA -0.530 55.553 56.100 -0.027 0.000 0.984 55 R CB 0.821 31.113 30.300 -0.015 0.000 1.003 55 R HN 0.443 nan 8.270 nan 0.000 0.459 56 V N 4.503 124.386 119.914 -0.051 0.000 2.508 56 V HA 0.259 4.379 4.120 0.000 0.000 0.281 56 V C 1.033 177.086 176.094 -0.068 0.000 1.041 56 V CA -0.041 62.214 62.300 -0.075 0.000 1.016 56 V CB 1.096 32.877 31.823 -0.071 0.000 0.984 56 V HN 0.956 nan 8.190 nan 0.000 0.478 57 G N 2.680 111.424 108.800 -0.092 0.000 2.488 57 G HA2 0.392 4.353 3.960 0.000 0.000 0.318 57 G HA3 0.392 4.353 3.960 0.000 0.000 0.318 57 G C -0.792 174.051 174.900 -0.095 0.000 1.188 57 G CA -0.448 44.608 45.100 -0.073 0.000 0.944 57 G HN 0.635 nan 8.290 nan 0.000 0.495 58 D N 0.211 120.576 120.400 -0.057 0.000 2.317 58 D HA 0.040 4.680 4.640 0.000 0.000 0.252 58 D C 1.461 177.715 176.300 -0.076 0.000 1.174 58 D CA -0.439 53.531 54.000 -0.050 0.000 0.866 58 D CB 1.627 42.420 40.800 -0.011 0.000 1.127 58 D HN 0.015 nan 8.370 nan 0.000 0.467 59 V N 4.412 124.249 119.914 -0.127 0.000 2.453 59 V HA -0.259 3.861 4.120 0.000 0.000 0.252 59 V C 1.207 177.213 176.094 -0.147 0.000 1.068 59 V CA 2.060 64.238 62.300 -0.203 0.000 1.070 59 V CB -0.171 31.501 31.823 -0.251 0.000 0.664 59 V HN 0.537 nan 8.190 nan 0.000 0.461 60 D N -0.279 120.113 120.400 -0.014 0.000 2.178 60 D HA -0.092 4.549 4.640 0.000 0.000 0.201 60 D C 2.294 178.662 176.300 0.113 0.000 0.980 60 D CA 1.675 55.751 54.000 0.126 0.000 0.842 60 D CB -0.127 40.761 40.800 0.147 0.000 0.948 60 D HN 0.498 nan 8.370 nan 0.000 0.472 61 S N -0.405 115.330 115.700 0.058 0.000 2.558 61 S HA 0.052 4.523 4.470 0.000 0.000 0.217 61 S C 0.443 175.058 174.600 0.025 0.000 0.975 61 S CA -0.474 57.751 58.200 0.042 0.000 0.912 61 S CB 0.126 63.341 63.200 0.024 0.000 0.776 61 S HN 0.152 nan 8.310 nan 0.000 0.526 62 F N 3.175 123.019 119.950 -0.178 0.000 2.412 62 F HA 0.321 4.848 4.527 0.000 0.000 0.348 62 F C 0.106 175.729 175.800 -0.295 0.000 1.102 62 F CA -1.419 56.380 58.000 -0.333 0.000 1.196 62 F CB 0.592 39.231 39.000 -0.602 0.000 1.144 62 F HN -0.121 nan 8.300 nan 0.000 0.541 63 D N 5.381 125.133 120.400 -1.080 0.000 2.441 63 D HA 0.085 4.725 4.640 0.000 0.000 0.221 63 D C 0.518 176.246 176.300 -0.954 0.000 1.156 63 D CA 0.027 53.576 54.000 -0.751 0.000 0.896 63 D CB -0.131 40.351 40.800 -0.530 0.000 1.028 63 D HN 0.426 nan 8.370 nan 0.000 0.509 64 F N 1.340 121.107 119.950 -0.304 0.000 2.604 64 F HA -0.109 4.418 4.527 0.000 0.000 0.298 64 F C 2.625 178.403 175.800 -0.037 0.000 1.131 64 F CA 0.662 58.652 58.000 -0.017 0.000 1.457 64 F CB -0.145 38.961 39.000 0.177 0.000 1.095 64 F HN 0.384 nan 8.300 nan 0.000 0.574 65 S N -0.903 114.825 115.700 0.045 0.000 2.469 65 S HA -0.173 4.297 4.470 0.000 0.000 0.238 65 S C 2.041 176.634 174.600 -0.012 0.000 0.998 65 S CA 1.011 59.226 58.200 0.025 0.000 0.957 65 S CB -0.910 62.288 63.200 -0.005 0.000 0.764 65 S HN 0.400 nan 8.310 nan 0.000 0.514 66 S N 0.995 116.622 115.700 -0.122 0.000 2.489 66 S HA 0.174 4.644 4.470 0.000 0.000 0.228 66 S C 0.697 175.336 174.600 0.065 0.000 0.995 66 S CA 0.090 58.231 58.200 -0.098 0.000 0.934 66 S CB -0.806 62.210 63.200 -0.307 0.000 0.771 66 S HN 0.737 nan 8.310 nan 0.000 0.522 67 V N -2.500 117.499 119.914 0.143 0.000 2.919 67 V HA 0.917 5.037 4.120 0.000 0.000 0.316 67 V C 1.113 177.333 176.094 0.209 0.000 1.077 67 V CA -0.323 62.124 62.300 0.244 0.000 0.977 67 V CB 1.246 33.286 31.823 0.360 0.000 1.039 67 V HN 0.106 nan 8.190 nan 0.000 0.441 68 G N 0.952 109.869 108.800 0.195 0.000 2.762 68 G HA2 0.382 4.343 3.960 0.000 0.000 0.209 68 G HA3 0.382 4.343 3.960 0.000 0.000 0.209 68 G C -0.195 174.797 174.900 0.154 0.000 1.134 68 G CA 0.506 45.703 45.100 0.161 0.000 0.781 68 G HN 0.707 nan 8.290 nan 0.000 0.528 69 L N 0.154 121.469 121.223 0.154 0.000 2.445 69 L HA 0.836 5.176 4.340 0.000 0.000 0.262 69 L C -1.291 175.602 176.870 0.038 0.000 0.974 69 L CA -1.095 53.781 54.840 0.060 0.000 0.822 69 L CB 2.152 44.221 42.059 0.016 0.000 1.339 69 L HN 0.066 nan 8.230 nan 0.000 0.409 70 A N 3.804 126.608 122.820 -0.025 0.000 2.359 70 A HA 0.761 5.081 4.320 0.000 0.000 0.303 70 A C -1.633 175.913 177.584 -0.062 0.000 1.066 70 A CA -0.298 51.787 52.037 0.081 0.000 0.730 70 A CB 0.622 19.867 19.000 0.409 0.000 1.211 70 A HN 0.487 nan 8.150 nan 0.000 0.439 71 F N 1.696 121.702 119.950 0.093 0.000 2.391 71 F HA 0.483 5.011 4.527 0.000 0.000 0.359 71 F C -0.379 175.465 175.800 0.073 0.000 1.122 71 F CA -0.219 57.830 58.000 0.082 0.000 1.120 71 F CB 0.986 39.965 39.000 -0.036 0.000 1.142 71 F HN 0.468 nan 8.300 nan 0.000 0.483 72 F N 2.810 122.845 119.950 0.142 0.000 2.335 72 F HA 0.445 4.972 4.527 0.001 0.000 0.365 72 F C 0.692 176.545 175.800 0.088 0.000 1.122 72 F CA -0.562 57.495 58.000 0.095 0.000 1.151 72 F CB 1.071 40.102 39.000 0.052 0.000 1.282 72 F HN 0.581 nan 8.300 nan 0.000 0.513 73 A N 2.896 125.796 122.820 0.134 0.000 2.701 73 A HA 0.759 5.079 4.320 0.000 0.000 0.297 73 A C 0.579 178.199 177.584 0.060 0.000 1.197 73 A CA 0.034 52.126 52.037 0.090 0.000 0.963 73 A CB -0.422 18.599 19.000 0.036 0.000 1.175 73 A HN 0.597 nan 8.150 nan 0.000 0.531 74 A N -0.180 122.693 122.820 0.088 0.000 2.352 74 A HA 0.867 5.187 4.320 0.000 0.000 0.299 74 A C 0.769 178.410 177.584 0.095 0.000 1.160 74 A CA -0.092 51.988 52.037 0.070 0.000 0.933 74 A CB -0.068 18.966 19.000 0.056 0.000 1.387 74 A HN 1.462 nan 8.150 nan 0.000 0.487 75 A N -1.228 121.639 122.820 0.079 0.000 2.547 75 A HA 0.432 4.752 4.320 0.000 0.000 0.233 75 A C 1.532 179.173 177.584 0.095 0.000 1.067 75 A CA 0.514 52.595 52.037 0.073 0.000 0.763 75 A CB -0.540 18.495 19.000 0.059 0.000 1.007 75 A HN 2.065 nan 8.150 nan 0.000 0.506 76 A N 0.883 123.747 122.820 0.072 0.000 1.978 76 A HA -0.190 4.130 4.320 0.000 0.000 0.220 76 A C 1.829 179.452 177.584 0.065 0.000 1.170 76 A CA 1.997 54.073 52.037 0.065 0.000 0.636 76 A CB -0.773 18.251 19.000 0.041 0.000 0.810 76 A HN 1.020 nan 8.150 nan 0.000 0.448 77 E N -0.273 119.965 120.200 0.063 0.000 2.110 77 E HA -0.119 4.232 4.350 0.000 0.000 0.193 77 E C 1.589 178.247 176.600 0.097 0.000 0.988 77 E CA 1.401 57.835 56.400 0.058 0.000 0.804 77 E CB -0.625 29.102 29.700 0.045 0.000 0.745 77 E HN 0.277 nan 8.360 nan 0.000 0.458 78 V N 1.294 121.300 119.914 0.153 0.000 2.343 78 V HA -0.259 3.861 4.120 0.000 0.000 0.247 78 V C 2.430 178.736 176.094 0.353 0.000 1.051 78 V CA 1.999 64.464 62.300 0.276 0.000 1.036 78 V CB -0.526 31.449 31.823 0.253 0.000 0.654 78 V HN 0.314 nan 8.190 nan 0.000 0.451 79 S N -0.661 115.197 115.700 0.262 0.000 2.383 79 S HA -0.157 4.313 4.470 0.000 0.000 0.227 79 S C 2.118 176.695 174.600 -0.039 0.000 1.026 79 S CA 1.309 59.572 58.200 0.104 0.000 0.981 79 S CB -0.283 62.940 63.200 0.039 0.000 0.818 79 S HN 0.518 nan 8.310 nan 0.000 0.472 80 R N 1.003 121.498 120.500 -0.007 0.000 2.096 80 R HA -0.013 4.327 4.340 0.000 0.000 0.235 80 R C 2.453 178.707 176.300 -0.077 0.000 1.127 80 R CA 1.319 57.391 56.100 -0.047 0.000 0.968 80 R CB -0.396 29.889 30.300 -0.026 0.000 0.861 80 R HN 0.395 nan 8.270 nan 0.000 0.440 81 A N -0.077 122.699 122.820 -0.073 0.000 2.016 81 A HA -0.097 4.224 4.320 0.000 0.000 0.217 81 A C 1.315 178.655 177.584 -0.406 0.000 1.162 81 A CA 1.053 52.945 52.037 -0.240 0.000 0.662 81 A CB -0.086 18.750 19.000 -0.274 0.000 0.812 81 A HN 0.324 nan 8.150 nan 0.000 0.450 82 H N -2.835 116.261 119.070 0.044 0.000 3.400 82 H HA 0.315 4.871 4.556 0.000 0.000 0.251 82 H C 2.260 177.435 175.328 -0.255 0.000 1.040 82 H CA 0.635 56.703 56.048 0.034 0.000 1.175 82 H CB 0.006 29.962 29.762 0.323 0.000 1.487 82 H HN 0.472 nan 8.280 nan 0.000 0.505 83 A N 1.671 124.248 122.820 -0.404 0.000 1.877 83 A HA -0.158 4.162 4.320 0.000 0.000 0.216 83 A C 2.155 179.474 177.584 -0.440 0.000 1.186 83 A CA 1.651 53.198 52.037 -0.817 0.000 0.620 83 A CB -0.267 18.191 19.000 -0.902 0.000 0.822 83 A HN 0.356 nan 8.150 nan 0.000 0.443 84 E N -0.571 119.463 120.200 -0.276 0.000 2.047 84 E HA -0.176 4.175 4.350 0.000 0.000 0.191 84 E C 2.342 178.854 176.600 -0.148 0.000 0.987 84 E CA 1.080 57.370 56.400 -0.182 0.000 0.799 84 E CB -0.181 29.441 29.700 -0.131 0.000 0.752 84 E HN 0.507 nan 8.360 nan 0.000 0.449 85 R N 0.509 120.935 120.500 -0.123 0.000 2.103 85 R HA -0.189 4.151 4.340 0.000 0.000 0.242 85 R C 2.371 178.619 176.300 -0.087 0.000 1.142 85 R CA 1.376 57.438 56.100 -0.064 0.000 0.960 85 R CB -0.399 29.902 30.300 0.001 0.000 0.858 85 R HN 0.137 nan 8.270 nan 0.000 0.439 86 A N 1.093 123.765 122.820 -0.248 0.000 1.902 86 A HA -0.230 4.090 4.320 0.000 0.000 0.217 86 A C 2.118 179.622 177.584 -0.133 0.000 1.181 86 A CA 1.716 53.536 52.037 -0.361 0.000 0.623 86 A CB -0.492 17.976 19.000 -0.885 0.000 0.818 86 A HN 0.330 nan 8.150 nan 0.000 0.443 87 R N -0.236 120.176 120.500 -0.147 0.000 2.092 87 R HA 0.022 4.362 4.340 0.000 0.000 0.231 87 R C 2.128 178.396 176.300 -0.054 0.000 1.119 87 R CA 1.515 57.563 56.100 -0.087 0.000 0.970 87 R CB -0.507 29.728 30.300 -0.108 0.000 0.864 87 R HN 0.346 nan 8.270 nan 0.000 0.440 88 A N 0.681 123.469 122.820 -0.053 0.000 2.024 88 A HA -0.048 4.273 4.320 0.000 0.000 0.220 88 A C 2.261 179.841 177.584 -0.006 0.000 1.164 88 A CA 1.544 53.562 52.037 -0.032 0.000 0.643 88 A CB -0.673 18.310 19.000 -0.029 0.000 0.806 88 A HN 0.551 nan 8.150 nan 0.000 0.451 89 A N -2.226 120.604 122.820 0.017 0.000 2.208 89 A HA 0.410 4.730 4.320 0.000 0.000 0.209 89 A C 1.753 179.369 177.584 0.053 0.000 1.161 89 A CA 1.314 53.382 52.037 0.052 0.000 0.782 89 A CB -0.614 18.455 19.000 0.116 0.000 0.816 89 A HN 1.797 nan 8.150 nan 0.000 0.477 90 G N -2.240 106.581 108.800 0.035 0.000 2.192 90 G HA2 -0.199 3.761 3.960 0.000 0.000 0.193 90 G HA3 -0.199 3.761 3.960 0.000 0.000 0.193 90 G C 0.287 175.220 174.900 0.055 0.000 0.999 90 G CA 0.017 45.135 45.100 0.030 0.000 0.659 90 G HN 1.109 nan 8.290 nan 0.000 0.503 91 C N 2.419 121.768 119.300 0.081 0.000 2.347 91 C HA 0.759 5.219 4.460 0.000 0.000 0.353 91 C C 1.174 176.209 174.990 0.074 0.000 1.273 91 C CA 0.104 59.196 59.018 0.123 0.000 1.861 91 C CB 0.055 27.938 27.740 0.238 0.000 2.420 91 C HN 0.509 nan 8.230 nan 0.000 0.542 92 S N 3.655 119.409 115.700 0.090 0.000 2.564 92 S HA 0.460 4.931 4.470 0.000 0.000 0.278 92 S C -0.292 174.328 174.600 0.034 0.000 1.333 92 S CA -0.378 57.876 58.200 0.090 0.000 1.048 92 S CB 0.958 64.269 63.200 0.184 0.000 0.900 92 S HN 0.710 nan 8.310 nan 0.000 0.505 93 V N 4.668 124.582 119.914 -0.000 0.000 2.540 93 V HA 0.470 4.591 4.120 0.000 0.000 0.302 93 V C -0.449 175.611 176.094 -0.057 0.000 1.035 93 V CA -0.560 61.716 62.300 -0.039 0.000 0.873 93 V CB 1.575 33.299 31.823 -0.165 0.000 0.992 93 V HN 0.739 nan 8.190 nan 0.000 0.428 94 I N 3.805 124.339 120.570 -0.061 0.000 2.354 94 I HA 0.369 4.539 4.170 0.000 0.000 0.286 94 I C -0.737 175.443 176.117 0.106 0.000 1.007 94 I CA -0.225 61.068 61.300 -0.012 0.000 1.167 94 I CB 1.539 39.517 38.000 -0.037 0.000 1.320 94 I HN 0.553 nan 8.210 nan 0.000 0.458 95 D N 6.349 126.783 120.400 0.057 0.000 2.329 95 D HA 0.307 4.947 4.640 0.000 0.000 0.232 95 D C 0.314 176.673 176.300 0.099 0.000 1.088 95 D CA -0.358 53.695 54.000 0.088 0.000 0.835 95 D CB 1.553 42.325 40.800 -0.047 0.000 1.078 95 D HN 0.279 nan 8.370 nan 0.000 0.495 96 L N 2.820 124.129 121.223 0.143 0.000 2.558 96 L HA 0.062 4.402 4.340 0.000 0.000 0.225 96 L C 2.166 179.085 176.870 0.081 0.000 1.128 96 L CA 0.539 55.443 54.840 0.106 0.000 0.868 96 L CB -0.368 41.757 42.059 0.111 0.000 1.006 96 L HN 0.484 nan 8.230 nan 0.000 0.454 97 S N -1.332 114.419 115.700 0.084 0.000 2.528 97 S HA 0.188 4.659 4.470 0.000 0.000 0.219 97 S C 1.746 176.372 174.600 0.044 0.000 0.985 97 S CA 0.347 58.587 58.200 0.067 0.000 0.914 97 S CB -0.139 63.111 63.200 0.082 0.000 0.776 97 S HN 0.420 nan 8.310 nan 0.000 0.526 98 G N 1.110 109.929 108.800 0.032 0.000 2.166 98 G HA2 -0.289 3.671 3.960 0.000 0.000 0.260 98 G HA3 -0.289 3.671 3.960 0.000 0.000 0.260 98 G C 0.990 175.894 174.900 0.006 0.000 0.986 98 G CA 0.290 45.400 45.100 0.017 0.000 0.683 98 G HN 1.239 nan 8.290 nan 0.000 0.527 99 A N -0.737 122.085 122.820 0.003 0.000 2.019 99 A HA 0.318 4.638 4.320 0.000 0.000 0.219 99 A C 2.061 179.631 177.584 -0.022 0.000 1.164 99 A CA 1.688 53.722 52.037 -0.005 0.000 0.644 99 A CB -0.132 18.866 19.000 -0.004 0.000 0.805 99 A HN 0.961 nan 8.150 nan 0.000 0.449 100 L N -0.614 120.587 121.223 -0.036 0.000 2.857 100 L HA 0.218 4.558 4.340 0.000 0.000 0.249 100 L C 0.105 176.955 176.870 -0.033 0.000 1.172 100 L CA -0.406 54.406 54.840 -0.046 0.000 0.980 100 L CB 0.138 42.150 42.059 -0.078 0.000 1.299 100 L HN 0.278 nan 8.230 nan 0.000 0.535 101 E N 1.944 122.132 120.200 -0.019 0.000 2.408 101 E HA 0.032 4.383 4.350 0.000 0.000 0.259 101 E C -1.366 175.230 176.600 -0.006 0.000 1.110 101 E CA -1.147 55.246 56.400 -0.011 0.000 0.929 101 E CB 0.783 30.483 29.700 -0.000 0.000 0.971 101 E HN -0.020 nan 8.360 nan 0.000 0.438 102 P HA 0.121 nan 4.420 nan 0.000 0.259 102 P C 0.425 177.719 177.300 -0.012 0.000 1.233 102 P CA 0.409 63.506 63.100 -0.005 0.000 0.827 102 P CB 0.730 32.431 31.700 0.001 0.000 1.154 103 S N -0.810 114.881 115.700 -0.014 0.000 2.545 103 S HA 0.063 4.534 4.470 0.000 0.000 0.232 103 S C 1.851 176.437 174.600 -0.022 0.000 1.070 103 S CA 0.152 58.343 58.200 -0.016 0.000 0.923 103 S CB -0.464 62.728 63.200 -0.013 0.000 0.806 103 S HN -0.102 nan 8.310 nan 0.000 0.506 104 V N 1.688 121.585 119.914 -0.029 0.000 2.323 104 V HA 0.139 4.259 4.120 0.000 0.000 0.244 104 V C 1.069 177.136 176.094 -0.044 0.000 1.041 104 V CA 1.454 63.730 62.300 -0.040 0.000 1.025 104 V CB -0.521 31.272 31.823 -0.050 0.000 0.656 104 V HN 0.481 nan 8.190 nan 0.000 0.451 105 A N 1.436 124.231 122.820 -0.042 0.000 2.709 105 A HA 0.630 4.950 4.320 0.000 0.000 0.332 105 A C -2.792 174.775 177.584 -0.027 0.000 1.241 105 A CA -1.456 50.557 52.037 -0.041 0.000 0.782 105 A CB 0.393 19.357 19.000 -0.062 0.000 1.109 105 A HN 0.234 nan 8.150 nan 0.000 0.472 106 P HA 0.213 nan 4.420 nan 0.000 0.268 106 P C -2.822 174.467 177.300 -0.018 0.000 1.205 106 P CA -1.155 61.935 63.100 -0.017 0.000 0.771 106 P CB 0.174 31.865 31.700 -0.015 0.000 0.858 107 P HA 0.082 nan 4.420 nan 0.000 0.271 107 P C -0.391 176.898 177.300 -0.019 0.000 1.226 107 P CA 0.347 63.439 63.100 -0.014 0.000 0.765 107 P CB 0.573 32.266 31.700 -0.011 0.000 0.835 111 S N 0.050 115.762 115.700 0.020 0.000 2.607 111 S HA 0.088 4.558 4.470 0.000 0.000 0.224 111 S C 1.132 175.740 174.600 0.012 0.000 0.969 111 S CA 1.355 59.565 58.200 0.017 0.000 0.927 111 S CB 0.708 63.917 63.200 0.015 0.000 0.772 111 S HN 0.438 nan 8.310 nan 0.000 0.533 112 V N 1.388 121.307 119.914 0.009 0.000 3.161 112 V HA 0.253 4.374 4.120 0.000 0.000 0.221 112 V C 0.604 176.700 176.094 0.002 0.000 1.296 112 V CA 0.572 62.874 62.300 0.003 0.000 1.306 112 V CB -0.057 31.764 31.823 -0.003 0.000 1.171 112 V HN 0.700 nan 8.190 nan 0.000 0.513 113 N N 0.320 119.021 118.700 0.001 0.000 2.598 113 N HA 0.285 5.025 4.740 0.000 0.000 0.295 113 N C 0.653 176.164 175.510 0.001 0.000 1.729 113 N CA 0.500 53.550 53.050 -0.000 0.000 0.877 113 N CB 0.589 39.071 38.487 -0.009 0.000 1.405 113 N HN 0.254 nan 8.380 nan 0.000 0.491 114 A N 1.193 124.020 122.820 0.013 0.000 1.940 114 A HA -0.165 4.155 4.320 0.000 0.000 0.219 114 A C 1.882 179.485 177.584 0.031 0.000 1.176 114 A CA 1.429 53.476 52.037 0.017 0.000 0.631 114 A CB -0.562 18.468 19.000 0.050 0.000 0.814 114 A HN 0.491 nan 8.150 nan 0.000 0.446 115 E N -0.931 119.298 120.200 0.049 0.000 2.331 115 E HA -0.205 4.146 4.350 0.000 0.000 0.199 115 E C 2.057 178.682 176.600 0.041 0.000 1.008 115 E CA 0.802 57.241 56.400 0.065 0.000 0.843 115 E CB -0.133 29.599 29.700 0.055 0.000 0.761 115 E HN 0.640 nan 8.360 nan 0.000 0.507 116 R N 0.512 121.018 120.500 0.010 0.000 2.235 116 R HA -0.074 4.266 4.340 0.000 0.000 0.213 116 R C 1.916 178.201 176.300 -0.026 0.000 1.059 116 R CA 0.406 56.504 56.100 -0.004 0.000 0.997 116 R CB 0.034 30.325 30.300 -0.014 0.000 0.884 116 R HN 0.209 nan 8.270 nan 0.000 0.462 117 L N 0.250 121.425 121.223 -0.080 0.000 2.056 117 L HA -0.064 4.276 4.340 0.000 0.000 0.207 117 L C 2.504 179.311 176.870 -0.105 0.000 1.078 117 L CA 1.151 55.859 54.840 -0.219 0.000 0.749 117 L CB -0.598 41.136 42.059 -0.542 0.000 0.901 117 L HN 0.301 nan 8.230 nan 0.000 0.433 118 A N -0.122 122.725 122.820 0.046 0.000 2.194 118 A HA -0.219 4.101 4.320 0.000 0.000 0.220 118 A C 2.336 180.008 177.584 0.147 0.000 1.162 118 A CA 2.002 54.157 52.037 0.197 0.000 0.674 118 A CB -0.475 18.645 19.000 0.201 0.000 0.789 118 A HN 0.572 nan 8.150 nan 0.000 0.470 119 S N -2.368 113.386 115.700 0.089 0.000 2.512 119 S HA 0.199 4.669 4.470 0.000 0.000 0.216 119 S C 0.713 175.349 174.600 0.059 0.000 1.006 119 S CA -0.275 57.966 58.200 0.068 0.000 0.915 119 S CB -0.025 63.200 63.200 0.042 0.000 0.824 119 S HN 0.590 nan 8.310 nan 0.000 0.497 120 Q N 0.852 120.706 119.800 0.090 0.000 2.227 120 Q HA 0.705 5.045 4.340 0.000 0.000 0.245 120 Q C -0.838 175.144 176.000 -0.030 0.000 0.926 120 Q CA -0.516 55.321 55.803 0.056 0.000 0.895 120 Q CB 1.737 30.559 28.738 0.139 0.000 1.230 120 Q HN 0.537 nan 8.270 nan 0.000 0.450 121 A N 1.350 124.057 122.820 -0.189 0.000 2.305 121 A HA 0.687 5.008 4.320 0.000 0.000 0.322 121 A C -0.592 176.565 177.584 -0.711 0.000 1.187 121 A CA -0.394 51.452 52.037 -0.319 0.000 0.825 121 A CB 0.993 19.890 19.000 -0.171 0.000 1.164 121 A HN 0.777 nan 8.150 nan 0.000 0.498 122 A N 3.585 125.838 122.820 -0.944 0.000 2.462 122 A HA 0.550 4.870 4.320 0.000 0.000 0.243 122 A C -1.761 175.576 177.584 -0.412 0.000 1.076 122 A CA -0.917 50.527 52.037 -0.988 0.000 0.773 122 A CB -0.695 17.998 19.000 -0.512 0.000 1.010 122 A HN 0.713 nan 8.150 nan 0.000 0.493 123 P HA 0.224 nan 4.420 nan 0.000 0.267 123 P C -0.810 176.297 177.300 -0.320 0.000 1.205 123 P CA 0.324 63.282 63.100 -0.238 0.000 0.765 123 P CB 0.090 31.735 31.700 -0.090 0.000 0.828 124 F N 2.096 122.011 119.950 -0.059 0.000 2.371 124 F HA 0.392 4.920 4.527 0.000 0.000 0.329 124 F C 0.722 176.465 175.800 -0.094 0.000 1.107 124 F CA -0.586 57.362 58.000 -0.086 0.000 1.137 124 F CB 0.705 39.638 39.000 -0.111 0.000 1.214 124 F HN 0.105 nan 8.300 nan 0.000 0.536 125 L N 4.240 125.515 121.223 0.086 0.000 2.518 125 L HA 0.588 4.928 4.340 0.000 0.000 0.262 125 L C -1.688 175.177 176.870 -0.008 0.000 0.982 125 L CA -0.228 54.607 54.840 -0.009 0.000 0.873 125 L CB 0.781 42.798 42.059 -0.071 0.000 1.198 125 L HN 0.508 nan 8.230 nan 0.000 0.427 126 L N 2.429 123.641 121.223 -0.019 0.000 2.333 126 L HA 0.701 5.041 4.340 0.000 0.000 0.263 126 L C 0.021 176.875 176.870 -0.026 0.000 1.014 126 L CA -0.722 54.105 54.840 -0.023 0.000 0.820 126 L CB 2.370 44.406 42.059 -0.038 0.000 1.352 126 L HN 0.413 nan 8.230 nan 0.000 0.421 127 S N 0.223 115.912 115.700 -0.017 0.000 2.525 127 S HA 0.421 4.892 4.470 0.000 0.000 0.290 127 S C -0.397 174.211 174.600 0.013 0.000 1.152 127 S CA -0.459 57.740 58.200 -0.001 0.000 1.072 127 S CB 1.720 64.918 63.200 -0.004 0.000 1.027 127 S HN 0.545 nan 8.310 nan 0.000 0.500 128 S N 3.128 118.850 115.700 0.037 0.000 2.442 128 S HA 0.518 4.988 4.470 0.000 0.000 0.297 128 S C -2.521 172.101 174.600 0.037 0.000 1.131 128 S CA -1.850 56.376 58.200 0.043 0.000 1.092 128 S CB 0.294 63.539 63.200 0.076 0.000 0.998 128 S HN 0.321 nan 8.310 nan 0.000 0.478 129 P HA 0.098 nan 4.420 nan 0.000 0.269 129 P C -0.035 177.282 177.300 0.029 0.000 1.217 129 P CA -0.538 62.575 63.100 0.021 0.000 0.783 129 P CB -0.007 31.701 31.700 0.012 0.000 0.898 130 C N -0.015 119.303 119.300 0.029 0.000 2.703 130 C HA 0.422 4.883 4.460 0.000 0.000 0.411 130 C C 2.068 177.075 174.990 0.027 0.000 1.290 130 C CA 0.162 59.199 59.018 0.032 0.000 2.054 130 C CB -0.887 26.874 27.740 0.034 0.000 2.732 130 C HN 0.711 nan 8.230 nan 0.000 0.650 131 A N 2.384 125.222 122.820 0.030 0.000 1.892 131 A HA -0.089 4.231 4.320 0.000 0.000 0.218 131 A C 2.189 179.783 177.584 0.016 0.000 1.188 131 A CA 2.473 54.525 52.037 0.025 0.000 0.631 131 A CB -1.086 17.932 19.000 0.030 0.000 0.822 131 A HN 1.062 nan 8.150 nan 0.000 0.447 132 V N -0.354 119.570 119.914 0.016 0.000 2.295 132 V HA -0.237 3.883 4.120 0.000 0.000 0.246 132 V C 3.060 179.158 176.094 0.006 0.000 1.049 132 V CA 2.004 64.308 62.300 0.007 0.000 1.024 132 V CB -1.215 30.615 31.823 0.012 0.000 0.648 132 V HN 0.643 nan 8.190 nan 0.000 0.447 133 A N -0.141 122.686 122.820 0.011 0.000 1.933 133 A HA -0.099 4.222 4.320 0.000 0.000 0.218 133 A C 2.407 179.991 177.584 0.001 0.000 1.175 133 A CA 2.019 54.059 52.037 0.005 0.000 0.628 133 A CB -0.714 18.290 19.000 0.006 0.000 0.814 133 A HN 0.569 nan 8.150 nan 0.000 0.444 134 A N -0.077 122.747 122.820 0.007 0.000 1.902 134 A HA -0.155 4.165 4.320 0.000 0.000 0.217 134 A C 1.909 179.497 177.584 0.005 0.000 1.181 134 A CA 1.732 53.774 52.037 0.008 0.000 0.623 134 A CB -0.465 18.544 19.000 0.015 0.000 0.818 134 A HN 0.621 nan 8.150 nan 0.000 0.443 135 E N -0.715 119.487 120.200 0.003 0.000 2.072 135 E HA -0.094 4.257 4.350 0.000 0.000 0.190 135 E C 1.908 178.506 176.600 -0.004 0.000 0.982 135 E CA 0.890 57.290 56.400 -0.001 0.000 0.803 135 E CB -0.239 29.456 29.700 -0.008 0.000 0.755 135 E HN 0.454 nan 8.360 nan 0.000 0.453 136 L N 0.878 122.097 121.223 -0.007 0.000 1.989 136 L HA -0.219 4.121 4.340 0.000 0.000 0.211 136 L C 2.096 178.965 176.870 -0.002 0.000 1.071 136 L CA 1.825 56.662 54.840 -0.005 0.000 0.749 136 L CB -0.581 41.476 42.059 -0.005 0.000 0.890 136 L HN 0.227 nan 8.230 nan 0.000 0.431 137 C N -0.503 118.794 119.300 -0.005 0.000 2.435 137 C HA -0.110 4.351 4.460 0.000 0.000 0.279 137 C C 2.682 177.671 174.990 -0.001 0.000 1.321 137 C CA 0.802 59.816 59.018 -0.007 0.000 1.752 137 C CB -0.918 26.815 27.740 -0.012 0.000 1.959 137 C HN 0.691 nan 8.230 nan 0.000 0.500 138 E N 0.798 121.000 120.200 0.003 0.000 2.110 138 E HA -0.181 4.170 4.350 0.000 0.000 0.193 138 E C 1.913 178.519 176.600 0.009 0.000 0.988 138 E CA 1.486 57.890 56.400 0.006 0.000 0.804 138 E CB 0.086 29.791 29.700 0.008 0.000 0.745 138 E HN 0.459 nan 8.360 nan 0.000 0.458 139 V N 0.565 120.486 119.914 0.012 0.000 2.446 139 V HA -0.161 3.959 4.120 0.000 0.000 0.244 139 V C 2.215 178.319 176.094 0.017 0.000 1.039 139 V CA 0.779 63.092 62.300 0.020 0.000 1.045 139 V CB -0.209 31.632 31.823 0.030 0.000 0.681 139 V HN 0.251 nan 8.190 nan 0.000 0.459 140 L N 0.524 121.753 121.223 0.010 0.000 2.109 140 L HA 0.018 4.358 4.340 0.000 0.000 0.207 140 L C 2.624 179.494 176.870 0.001 0.000 1.086 140 L CA 2.000 56.843 54.840 0.006 0.000 0.760 140 L CB -1.402 40.657 42.059 0.001 0.000 0.910 140 L HN 0.271 nan 8.230 nan 0.000 0.437 141 A N 0.762 123.581 122.820 -0.001 0.000 1.869 141 A HA -0.191 4.129 4.320 0.000 0.000 0.218 141 A C -0.006 177.576 177.584 -0.003 0.000 1.203 141 A CA 2.373 54.408 52.037 -0.003 0.000 0.638 141 A CB -2.159 16.840 19.000 -0.002 0.000 0.831 141 A HN 0.394 nan 8.150 nan 0.000 0.450 142 P HA -0.069 nan 4.420 nan 0.000 0.221 142 P C 1.392 178.686 177.300 -0.010 0.000 1.150 142 P CA 0.803 63.900 63.100 -0.006 0.000 0.800 142 P CB -0.201 31.495 31.700 -0.006 0.000 0.787 143 L N -1.166 120.053 121.223 -0.007 0.000 2.217 143 L HA -0.042 4.299 4.340 0.000 0.000 0.211 143 L C 2.402 179.267 176.870 -0.008 0.000 1.107 143 L CA 0.867 55.702 54.840 -0.009 0.000 0.783 143 L CB -0.756 41.303 42.059 -0.001 0.000 0.919 143 L HN -0.079 nan 8.230 nan 0.000 0.442 144 L N -0.411 120.808 121.223 -0.006 0.000 2.552 144 L HA -0.024 4.316 4.340 0.000 0.000 0.227 144 L C 2.638 179.504 176.870 -0.007 0.000 1.146 144 L CA 0.305 55.141 54.840 -0.006 0.000 0.858 144 L CB -0.543 41.511 42.059 -0.007 0.000 0.969 144 L HN 0.188 nan 8.230 nan 0.000 0.451 145 A N -0.691 122.124 122.820 -0.008 0.000 2.066 145 A HA -0.102 4.218 4.320 0.000 0.000 0.218 145 A C 2.269 179.847 177.584 -0.010 0.000 1.157 145 A CA 1.900 53.932 52.037 -0.009 0.000 0.670 145 A CB -0.295 18.699 19.000 -0.009 0.000 0.804 145 A HN 0.314 nan 8.150 nan 0.000 0.453 146 T N -1.033 113.514 114.554 -0.012 0.000 3.026 146 T HA 0.354 4.705 4.350 0.000 0.000 0.245 146 T C 0.400 175.095 174.700 -0.010 0.000 1.004 146 T CA -0.046 62.046 62.100 -0.013 0.000 1.069 146 T CB -0.029 68.827 68.868 -0.020 0.000 1.005 146 T HN 0.195 nan 8.240 nan 0.000 0.472 147 L N 2.214 123.433 121.223 -0.007 0.000 2.325 147 L HA 0.508 4.848 4.340 0.000 0.000 0.279 147 L C -0.544 176.325 176.870 -0.002 0.000 1.054 147 L CA -0.855 53.983 54.840 -0.003 0.000 0.804 147 L CB 1.108 43.167 42.059 -0.001 0.000 1.200 147 L HN 0.037 nan 8.230 nan 0.000 0.436 148 D N 2.264 122.664 120.400 -0.000 0.000 2.467 148 D HA 0.105 4.745 4.640 0.000 0.000 0.220 148 D C -0.758 175.543 176.300 0.003 0.000 1.103 148 D CA -0.304 53.697 54.000 0.000 0.000 0.886 148 D CB 0.913 41.714 40.800 0.001 0.000 1.025 148 D HN 0.411 nan 8.370 nan 0.000 0.514 149 C N 5.929 125.230 119.300 0.002 0.000 2.373 149 C HA 0.370 4.830 4.460 0.000 0.000 0.354 149 C C 1.509 176.502 174.990 0.006 0.000 1.249 149 C CA -0.554 58.468 59.018 0.005 0.000 1.784 149 C CB -0.550 27.192 27.740 0.004 0.000 2.408 149 C HN 0.577 nan 8.230 nan 0.000 0.542 150 R N 2.495 123.001 120.500 0.010 0.000 2.189 150 R HA 0.219 4.559 4.340 0.000 0.000 0.203 150 R C 0.150 176.460 176.300 0.017 0.000 1.012 150 R CA 0.609 56.716 56.100 0.012 0.000 1.015 150 R CB 0.087 30.395 30.300 0.013 0.000 0.938 150 R HN 0.721 nan 8.270 nan 0.000 0.472 151 Q N 0.288 120.100 119.800 0.020 0.000 2.309 151 Q HA 0.340 4.681 4.340 0.000 0.000 0.273 151 Q C -1.608 174.409 176.000 0.029 0.000 1.040 151 Q CA -0.791 55.029 55.803 0.028 0.000 0.834 151 Q CB 2.581 31.337 28.738 0.031 0.000 1.345 151 Q HN -0.071 nan 8.270 nan 0.000 0.414 152 L N 2.503 123.746 121.223 0.034 0.000 2.372 152 L HA 0.500 4.840 4.340 0.000 0.000 0.274 152 L C -1.154 175.744 176.870 0.047 0.000 0.988 152 L CA -0.117 54.743 54.840 0.034 0.000 0.833 152 L CB 1.446 43.518 42.059 0.021 0.000 1.236 152 L HN 0.542 nan 8.230 nan 0.000 0.410 153 N N 4.751 123.480 118.700 0.049 0.000 2.408 153 N HA 0.438 5.178 4.740 0.000 0.000 0.280 153 N C -1.760 173.784 175.510 0.056 0.000 1.002 153 N CA -0.444 52.639 53.050 0.055 0.000 0.907 153 N CB 1.858 40.377 38.487 0.053 0.000 1.161 153 N HN 0.642 nan 8.380 nan 0.000 0.488 154 L N 2.951 124.209 121.223 0.059 0.000 2.356 154 L HA 0.502 4.842 4.340 0.000 0.000 0.277 154 L C -0.866 176.038 176.870 0.057 0.000 0.996 154 L CA -0.214 54.658 54.840 0.054 0.000 0.822 154 L CB 1.747 43.834 42.059 0.047 0.000 1.256 154 L HN 0.370 nan 8.230 nan 0.000 0.413 155 T N 5.020 119.609 114.554 0.058 0.000 2.788 155 T HA 0.758 5.108 4.350 0.000 0.000 0.296 155 T C -0.240 174.487 174.700 0.044 0.000 1.009 155 T CA -0.254 61.880 62.100 0.058 0.000 0.949 155 T CB 1.081 69.992 68.868 0.072 0.000 0.946 155 T HN 0.792 nan 8.240 nan 0.000 0.453 156 A N 2.290 125.129 122.820 0.031 0.000 2.260 156 A HA 0.568 4.889 4.320 0.000 0.000 0.314 156 A C 0.124 177.715 177.584 0.012 0.000 1.257 156 A CA -0.661 51.379 52.037 0.006 0.000 0.871 156 A CB 0.171 19.175 19.000 0.007 0.000 1.166 156 A HN 0.938 nan 8.150 nan 0.000 0.522 157 C N 3.927 123.226 119.300 -0.001 0.000 2.223 157 C HA 0.509 4.970 4.460 0.000 0.000 0.324 157 C C 0.050 175.036 174.990 -0.006 0.000 1.196 157 C CA -0.454 58.571 59.018 0.013 0.000 1.628 157 C CB -1.121 26.648 27.740 0.049 0.000 2.229 157 C HN 0.726 nan 8.230 nan 0.000 0.486 158 L N 3.851 125.074 121.223 -0.000 0.000 2.307 158 L HA 0.446 4.786 4.340 0.000 0.000 0.282 158 L C 0.949 177.811 176.870 -0.013 0.000 1.051 158 L CA 0.705 55.546 54.840 0.001 0.000 0.804 158 L CB 1.350 43.419 42.059 0.017 0.000 1.197 158 L HN 0.788 nan 8.230 nan 0.000 0.431 159 S N 1.454 117.148 115.700 -0.010 0.000 2.614 159 S HA 0.235 4.705 4.470 0.000 0.000 0.265 159 S C 1.351 175.925 174.600 -0.045 0.000 1.303 159 S CA -0.222 57.950 58.200 -0.046 0.000 1.000 159 S CB 1.045 64.236 63.200 -0.015 0.000 0.935 159 S HN 0.546 nan 8.310 nan 0.000 0.551 160 V N -0.510 119.341 119.914 -0.104 0.000 2.913 160 V HA -0.080 4.040 4.120 0.000 0.000 0.260 160 V C 2.323 178.419 176.094 0.004 0.000 1.098 160 V CA 1.598 63.871 62.300 -0.046 0.000 1.121 160 V CB -1.936 29.832 31.823 -0.090 0.000 0.714 160 V HN 1.022 nan 8.190 nan 0.000 0.487 161 S N 0.300 115.991 115.700 -0.016 0.000 2.469 161 S HA -0.164 4.306 4.470 0.000 0.000 0.238 161 S C 1.897 176.553 174.600 0.095 0.000 0.998 161 S CA 1.487 59.732 58.200 0.076 0.000 0.957 161 S CB -0.818 62.514 63.200 0.220 0.000 0.764 161 S HN 0.589 nan 8.310 nan 0.000 0.514 162 S N 1.512 117.254 115.700 0.071 0.000 2.442 162 S HA 0.165 4.635 4.470 0.000 0.000 0.236 162 S C 1.242 175.879 174.600 0.062 0.000 1.007 162 S CA 0.918 59.157 58.200 0.066 0.000 0.965 162 S CB -0.409 62.824 63.200 0.054 0.000 0.773 162 S HN 0.585 nan 8.310 nan 0.000 0.504 163 L N 0.738 122.001 121.223 0.066 0.000 2.700 163 L HA 0.352 4.692 4.340 0.000 0.000 0.234 163 L C 1.113 178.011 176.870 0.046 0.000 1.156 163 L CA -0.161 54.709 54.840 0.052 0.000 0.946 163 L CB -0.647 41.452 42.059 0.067 0.000 1.216 163 L HN 0.347 nan 8.230 nan 0.000 0.493 164 G N 0.619 109.457 108.800 0.063 0.000 2.698 164 G HA2 -0.244 3.716 3.960 0.000 0.000 0.225 164 G HA3 -0.244 3.716 3.960 0.000 0.000 0.225 164 G C 0.408 175.355 174.900 0.079 0.000 1.345 164 G CA -0.255 44.885 45.100 0.066 0.000 0.871 164 G HN 0.196 nan 8.290 nan 0.000 0.540 165 R N 0.346 120.893 120.500 0.077 0.000 2.152 165 R HA -0.059 4.281 4.340 0.000 0.000 0.232 165 R C 2.415 178.756 176.300 0.068 0.000 1.117 165 R CA 1.984 58.135 56.100 0.085 0.000 0.981 165 R CB -0.219 30.123 30.300 0.070 0.000 0.870 165 R HN 0.674 nan 8.270 nan 0.000 0.451 166 E N 0.031 120.263 120.200 0.052 0.000 2.058 166 E HA -0.142 4.208 4.350 0.000 0.000 0.194 166 E C 2.076 178.719 176.600 0.072 0.000 0.997 166 E CA 1.456 57.883 56.400 0.046 0.000 0.801 166 E CB -0.515 29.196 29.700 0.020 0.000 0.746 166 E HN 0.455 nan 8.360 nan 0.000 0.450 167 G N 0.568 109.418 108.800 0.083 0.000 2.418 167 G HA2 -0.240 3.720 3.960 0.000 0.000 0.217 167 G HA3 -0.240 3.720 3.960 0.000 0.000 0.217 167 G C 1.772 176.734 174.900 0.103 0.000 1.158 167 G CA 0.915 46.091 45.100 0.128 0.000 0.771 167 G HN 0.187 nan 8.290 nan 0.000 0.545 168 V N 0.708 120.676 119.914 0.089 0.000 2.287 168 V HA -0.209 3.911 4.120 0.000 0.000 0.248 168 V C 2.828 179.023 176.094 0.169 0.000 1.053 168 V CA 2.455 64.835 62.300 0.134 0.000 1.027 168 V CB -0.444 31.411 31.823 0.053 0.000 0.646 168 V HN 0.319 nan 8.190 nan 0.000 0.447 169 K N -0.206 120.255 120.400 0.102 0.000 2.057 169 K HA -0.221 4.100 4.320 0.000 0.000 0.207 169 K C 2.187 178.842 176.600 0.091 0.000 1.049 169 K CA 1.662 57.998 56.287 0.083 0.000 0.931 169 K CB -0.220 32.314 32.500 0.056 0.000 0.714 169 K HN 0.452 nan 8.250 nan 0.000 0.440 170 E N 0.843 121.101 120.200 0.097 0.000 2.077 170 E HA -0.198 4.152 4.350 0.000 0.000 0.193 170 E C 1.769 178.396 176.600 0.044 0.000 0.989 170 E CA 1.009 57.466 56.400 0.095 0.000 0.800 170 E CB -0.189 29.618 29.700 0.177 0.000 0.746 170 E HN 0.150 nan 8.360 nan 0.000 0.452 171 L N 0.267 121.503 121.223 0.021 0.000 2.017 171 L HA -0.013 4.328 4.340 0.000 0.000 0.208 171 L C 2.255 179.112 176.870 -0.023 0.000 1.073 171 L CA 2.307 57.081 54.840 -0.111 0.000 0.745 171 L CB -1.068 40.801 42.059 -0.317 0.000 0.894 171 L HN 0.201 nan 8.230 nan 0.000 0.432 172 A N -0.440 122.514 122.820 0.223 0.000 1.908 172 A HA -0.272 4.048 4.320 0.000 0.000 0.218 172 A C 2.561 180.196 177.584 0.084 0.000 1.181 172 A CA 2.015 54.194 52.037 0.237 0.000 0.627 172 A CB -0.685 18.426 19.000 0.185 0.000 0.818 172 A HN 0.524 nan 8.150 nan 0.000 0.445 173 R N -0.711 119.824 120.500 0.058 0.000 2.066 173 R HA -0.128 4.212 4.340 0.000 0.000 0.232 173 R C 2.431 178.743 176.300 0.019 0.000 1.131 173 R CA 1.598 57.720 56.100 0.037 0.000 0.955 173 R CB -0.322 30.002 30.300 0.038 0.000 0.851 173 R HN 0.680 nan 8.270 nan 0.000 0.432 174 Q N -0.658 119.140 119.800 -0.004 0.000 2.084 174 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 174 Q C 1.976 177.953 176.000 -0.038 0.000 0.978 174 Q CA 2.172 57.959 55.803 -0.026 0.000 0.844 174 Q CB -0.048 28.649 28.738 -0.067 0.000 0.898 174 Q HN 0.402 nan 8.270 nan 0.000 0.426 175 T N 0.905 115.403 114.554 -0.095 0.000 2.746 175 T HA -0.148 4.203 4.350 0.000 0.000 0.267 175 T C 1.888 176.611 174.700 0.038 0.000 1.039 175 T CA 1.253 63.275 62.100 -0.130 0.000 1.142 175 T CB -0.252 68.459 68.868 -0.262 0.000 0.866 175 T HN 0.391 nan 8.240 nan 0.000 0.444 176 A N 1.566 124.410 122.820 0.040 0.000 1.873 176 A HA -0.121 4.199 4.320 0.000 0.000 0.215 176 A C 2.188 179.808 177.584 0.060 0.000 1.186 176 A CA 1.702 53.774 52.037 0.059 0.000 0.616 176 A CB -0.649 18.379 19.000 0.047 0.000 0.823 176 A HN 0.543 nan 8.150 nan 0.000 0.442 177 E N -0.175 120.053 120.200 0.047 0.000 2.070 177 E HA -0.218 4.132 4.350 0.000 0.000 0.197 177 E C 1.943 178.578 176.600 0.059 0.000 1.004 177 E CA 1.549 57.976 56.400 0.045 0.000 0.805 177 E CB -0.334 29.387 29.700 0.035 0.000 0.744 177 E HN 0.634 nan 8.360 nan 0.000 0.451 178 L N 0.350 121.624 121.223 0.086 0.000 2.056 178 L HA -0.174 4.166 4.340 0.000 0.000 0.207 178 L C 2.439 179.372 176.870 0.105 0.000 1.078 178 L CA 0.759 55.665 54.840 0.111 0.000 0.749 178 L CB -0.283 41.893 42.059 0.195 0.000 0.901 178 L HN 0.188 nan 8.230 nan 0.000 0.433 179 L N 0.328 121.629 121.223 0.131 0.000 2.093 179 L HA -0.161 4.179 4.340 0.000 0.000 0.208 179 L C 1.485 178.390 176.870 0.059 0.000 1.085 179 L CA 1.176 56.078 54.840 0.104 0.000 0.755 179 L CB -0.396 41.744 42.059 0.135 0.000 0.904 179 L HN 0.570 nan 8.230 nan 0.000 0.435 180 N N 0.172 118.904 118.700 0.053 0.000 2.376 180 N HA 0.161 4.901 4.740 0.000 0.000 0.249 180 N C 0.487 176.015 175.510 0.029 0.000 1.140 180 N CA 0.552 53.623 53.050 0.035 0.000 0.870 180 N CB 0.719 39.225 38.487 0.032 0.000 1.124 180 N HN 0.110 nan 8.380 nan 0.000 0.505 181 A N 0.717 123.556 122.820 0.030 0.000 2.687 181 A HA -0.253 4.067 4.320 0.000 0.000 0.299 181 A C -0.064 177.533 177.584 0.022 0.000 1.497 181 A CA 0.675 52.726 52.037 0.023 0.000 0.751 181 A CB -1.778 17.230 19.000 0.014 0.000 1.048 181 A HN 0.638 nan 8.150 nan 0.000 0.464 182 R N -0.106 120.410 120.500 0.027 0.000 2.720 182 R HA 0.553 4.894 4.340 0.000 0.000 0.272 182 R C -2.425 173.889 176.300 0.024 0.000 0.991 182 R CA -2.013 54.101 56.100 0.023 0.000 1.010 182 R CB 0.847 31.161 30.300 0.024 0.000 1.141 182 R HN 0.311 nan 8.270 nan 0.000 0.494 183 P HA -0.068 nan 4.420 nan 0.000 0.260 183 P C -0.592 176.722 177.300 0.023 0.000 1.185 183 P CA 0.037 63.149 63.100 0.019 0.000 0.763 183 P CB 0.347 32.057 31.700 0.017 0.000 0.776 184 L N 3.824 125.062 121.223 0.024 0.000 2.410 184 L HA 0.114 4.455 4.340 0.000 0.000 0.273 184 L C 0.294 177.179 176.870 0.024 0.000 1.144 184 L CA 0.708 55.563 54.840 0.025 0.000 0.863 184 L CB 0.024 42.099 42.059 0.026 0.000 1.140 184 L HN 0.339 nan 8.230 nan 0.000 0.463 185 E N 6.441 126.657 120.200 0.026 0.000 2.402 185 E HA 0.336 4.686 4.350 0.000 0.000 0.244 185 E C -2.412 174.211 176.600 0.038 0.000 0.945 185 E CA -1.810 54.607 56.400 0.029 0.000 0.774 185 E CB 1.068 30.783 29.700 0.025 0.000 1.296 185 E HN 0.460 nan 8.360 nan 0.000 0.414 186 P HA 0.168 nan 4.420 nan 0.000 0.276 186 P C -0.099 177.246 177.300 0.076 0.000 1.230 186 P CA -0.112 63.034 63.100 0.077 0.000 0.776 186 P CB 1.357 33.114 31.700 0.095 0.000 0.888 187 R N 1.389 121.942 120.500 0.088 0.000 2.191 187 R HA 0.184 4.524 4.340 0.000 0.000 0.187 187 R C 1.777 178.096 176.300 0.031 0.000 1.078 187 R CA -0.001 56.131 56.100 0.053 0.000 1.139 187 R CB -0.809 29.515 30.300 0.040 0.000 1.120 187 R HN 0.252 nan 8.270 nan 0.000 0.536 188 L N 0.325 121.574 121.223 0.044 0.000 2.217 188 L HA 0.171 4.511 4.340 0.000 0.000 0.211 188 L C -0.253 176.423 176.870 -0.324 0.000 1.107 188 L CA 1.527 56.297 54.840 -0.117 0.000 0.783 188 L CB 0.182 42.174 42.059 -0.113 0.000 0.919 188 L HN -0.114 nan 8.230 nan 0.000 0.442 189 F N -0.842 119.102 119.950 -0.009 0.000 2.613 189 F HA 0.305 4.832 4.527 0.000 0.000 0.342 189 F C 0.997 176.793 175.800 -0.007 0.000 1.066 189 F CA -0.803 57.191 58.000 -0.010 0.000 1.002 189 F CB 0.683 39.673 39.000 -0.017 0.000 1.319 189 F HN -0.052 nan 8.300 nan 0.000 0.495 190 D N -0.598 119.924 120.400 0.204 0.000 2.395 190 D HA 0.092 4.732 4.640 0.000 0.000 0.213 190 D C 0.062 176.420 176.300 0.095 0.000 1.110 190 D CA -0.030 54.035 54.000 0.109 0.000 0.835 190 D CB 0.239 41.078 40.800 0.065 0.000 0.965 190 D HN 0.570 nan 8.370 nan 0.000 0.505 191 R N -0.901 119.670 120.500 0.118 0.000 2.817 191 R HA 0.375 4.715 4.340 0.000 0.000 0.268 191 R C -0.855 175.439 176.300 -0.009 0.000 1.027 191 R CA -0.844 55.283 56.100 0.045 0.000 0.928 191 R CB 0.904 31.222 30.300 0.029 0.000 1.228 191 R HN -0.062 nan 8.270 nan 0.000 0.469 192 Q N 1.410 121.186 119.800 -0.040 0.000 2.289 192 Q HA 0.128 4.468 4.340 0.000 0.000 0.273 192 Q C 0.831 176.722 176.000 -0.183 0.000 1.029 192 Q CA -0.001 55.754 55.803 -0.081 0.000 0.896 192 Q CB 0.661 29.377 28.738 -0.036 0.000 1.182 192 Q HN 0.695 nan 8.270 nan 0.000 0.385 193 I N 0.759 121.159 120.570 -0.283 0.000 3.526 193 I HA 0.383 4.554 4.170 0.000 0.000 0.294 193 I C 0.655 176.587 176.117 -0.308 0.000 1.229 193 I CA -0.311 60.751 61.300 -0.397 0.000 1.408 193 I CB 0.133 37.714 38.000 -0.698 0.000 1.127 193 I HN 0.453 nan 8.210 nan 0.000 0.439 194 A N 1.546 124.199 122.820 -0.279 0.000 2.546 194 A HA 0.200 4.520 4.320 0.000 0.000 0.243 194 A C 0.210 177.660 177.584 -0.222 0.000 1.063 194 A CA 0.047 51.852 52.037 -0.387 0.000 0.757 194 A CB -0.931 17.871 19.000 -0.330 0.000 0.991 194 A HN 0.521 nan 8.150 nan 0.000 0.503 195 F N -0.273 119.604 119.950 -0.121 0.000 3.097 195 F HA -0.211 4.316 4.527 0.000 0.000 0.278 195 F C 0.488 176.234 175.800 -0.090 0.000 0.917 195 F CA 1.439 59.383 58.000 -0.093 0.000 0.962 195 F CB -1.937 37.023 39.000 -0.066 0.000 0.964 195 F HN 0.714 nan 8.300 nan 0.000 0.668 196 N N 0.175 118.865 118.700 -0.016 0.000 2.321 196 N HA 0.761 5.501 4.740 0.000 0.000 0.290 196 N C -1.178 174.290 175.510 -0.070 0.000 1.212 196 N CA -0.721 52.307 53.050 -0.036 0.000 0.767 196 N CB 1.635 40.080 38.487 -0.070 0.000 1.494 196 N HN 0.120 nan 8.380 nan 0.000 0.479 197 L N 2.165 123.360 121.223 -0.048 0.000 2.325 197 L HA 0.513 4.853 4.340 0.000 0.000 0.281 197 L C -0.452 176.390 176.870 -0.047 0.000 1.004 197 L CA -0.675 54.137 54.840 -0.047 0.000 0.823 197 L CB 1.289 43.337 42.059 -0.019 0.000 1.236 197 L HN 0.321 nan 8.230 nan 0.000 0.415 198 L N 2.597 123.785 121.223 -0.058 0.000 2.326 198 L HA 0.414 4.754 4.340 0.000 0.000 0.278 198 L C 1.324 178.190 176.870 -0.006 0.000 1.092 198 L CA -0.334 54.485 54.840 -0.035 0.000 0.810 198 L CB 1.496 43.531 42.059 -0.040 0.000 1.153 198 L HN 0.768 nan 8.230 nan 0.000 0.439 199 A N 2.949 125.771 122.820 0.003 0.000 2.067 199 A HA -0.064 4.256 4.320 0.000 0.000 0.219 199 A C 0.769 178.365 177.584 0.020 0.000 1.158 199 A CA 1.029 53.072 52.037 0.010 0.000 0.661 199 A CB -0.150 18.854 19.000 0.007 0.000 0.801 199 A HN 0.844 nan 8.150 nan 0.000 0.452 200 Q N -2.019 117.798 119.800 0.028 0.000 2.462 200 Q HA 0.611 4.951 4.340 0.000 0.000 0.285 200 Q C -1.853 174.181 176.000 0.057 0.000 1.035 200 Q CA -0.871 54.956 55.803 0.038 0.000 0.799 200 Q CB 1.740 30.497 28.738 0.032 0.000 1.452 200 Q HN -0.045 nan 8.270 nan 0.000 0.404 201 V N 1.715 121.666 119.914 0.061 0.000 2.294 201 V HA 0.641 4.761 4.120 0.000 0.000 0.272 201 V C 0.559 176.692 176.094 0.065 0.000 1.027 201 V CA 0.752 63.100 62.300 0.080 0.000 0.823 201 V CB -0.129 31.736 31.823 0.069 0.000 1.030 201 V HN 1.063 nan 8.190 nan 0.000 0.457 202 G N 4.312 113.154 108.800 0.069 0.000 2.757 202 G HA2 0.238 4.198 3.960 0.000 0.000 0.638 202 G HA3 0.238 4.198 3.960 0.000 0.000 0.638 202 G C 0.004 174.921 174.900 0.028 0.000 1.344 202 G CA -0.332 44.787 45.100 0.031 0.000 0.855 202 G HN 1.439 nan 8.290 nan 0.000 0.537 203 A N -0.928 121.900 122.820 0.013 0.000 2.406 203 A HA 0.738 5.058 4.320 0.000 0.000 0.243 203 A C 1.106 178.695 177.584 0.008 0.000 1.082 203 A CA 0.665 52.708 52.037 0.008 0.000 0.786 203 A CB 0.354 19.354 19.000 0.000 0.000 1.029 203 A HN 2.384 nan 8.150 nan 0.000 0.495 204 V N 0.001 119.914 119.914 -0.002 0.000 2.713 204 V HA 0.632 4.752 4.120 0.000 0.000 0.307 204 V C -0.078 176.006 176.094 -0.016 0.000 1.052 204 V CA -0.655 61.638 62.300 -0.012 0.000 0.967 204 V CB 1.357 33.157 31.823 -0.040 0.000 1.019 204 V HN 0.978 nan 8.190 nan 0.000 0.459 205 D N 2.905 123.298 120.400 -0.012 0.000 2.440 205 D HA 0.419 5.059 4.640 0.000 0.000 0.269 205 D C 1.171 177.450 176.300 -0.035 0.000 1.249 205 D CA 0.035 54.029 54.000 -0.009 0.000 1.055 205 D CB 0.717 41.529 40.800 0.018 0.000 1.104 205 D HN 0.764 nan 8.370 nan 0.000 0.561 206 A N -0.953 121.853 122.820 -0.024 0.000 2.121 206 A HA -0.130 4.190 4.320 0.000 0.000 0.218 206 A C 1.698 179.250 177.584 -0.054 0.000 1.154 206 A CA 1.025 53.042 52.037 -0.032 0.000 0.679 206 A CB -0.707 18.282 19.000 -0.017 0.000 0.795 206 A HN 0.627 nan 8.150 nan 0.000 0.458 207 E N -1.752 118.409 120.200 -0.065 0.000 2.474 207 E HA 0.268 4.618 4.350 0.000 0.000 0.195 207 E C 1.042 177.411 176.600 -0.385 0.000 1.039 207 E CA 0.263 56.591 56.400 -0.120 0.000 0.881 207 E CB 0.092 29.814 29.700 0.036 0.000 0.970 207 E HN 0.693 nan 8.360 nan 0.000 0.486 208 G N 1.867 110.471 108.800 -0.328 0.000 2.141 208 G HA2 -0.194 3.766 3.960 0.000 0.000 0.231 208 G HA3 -0.194 3.766 3.960 0.000 0.000 0.231 208 G C -0.101 174.536 174.900 -0.438 0.000 0.984 208 G CA -0.252 44.632 45.100 -0.360 0.000 0.660 208 G HN 0.301 nan 8.290 nan 0.000 0.525 209 H N 0.880 119.929 119.070 -0.036 0.000 2.463 209 H HA 0.630 5.187 4.556 0.000 0.000 0.332 209 H C 0.847 176.164 175.328 -0.019 0.000 1.127 209 H CA 0.188 56.214 56.048 -0.037 0.000 1.238 209 H CB 1.650 31.370 29.762 -0.070 0.000 1.478 209 H HN 0.453 nan 8.280 nan 0.000 0.499 210 S N 0.792 116.553 115.700 0.102 0.000 2.645 210 S HA 0.372 4.842 4.470 0.000 0.000 0.266 210 S C 1.433 176.073 174.600 0.067 0.000 1.258 210 S CA -0.263 57.975 58.200 0.064 0.000 0.990 210 S CB 1.444 64.676 63.200 0.054 0.000 0.967 210 S HN 0.719 nan 8.310 nan 0.000 0.556 211 A N 0.971 123.820 122.820 0.048 0.000 1.902 211 A HA -0.053 4.267 4.320 0.000 0.000 0.217 211 A C 2.025 179.639 177.584 0.049 0.000 1.181 211 A CA 1.583 53.646 52.037 0.043 0.000 0.623 211 A CB -1.064 17.955 19.000 0.031 0.000 0.818 211 A HN 0.907 nan 8.150 nan 0.000 0.443 212 I N 0.174 120.773 120.570 0.049 0.000 2.286 212 I HA -0.186 3.985 4.170 0.000 0.000 0.248 212 I C 2.072 178.227 176.117 0.062 0.000 1.115 212 I CA 1.765 63.096 61.300 0.052 0.000 1.392 212 I CB -0.409 37.620 38.000 0.048 0.000 1.065 212 I HN 0.463 nan 8.210 nan 0.000 0.418 213 E N -0.156 120.085 120.200 0.068 0.000 2.077 213 E HA -0.192 4.158 4.350 0.000 0.000 0.193 213 E C 2.240 178.885 176.600 0.077 0.000 0.989 213 E CA 0.832 57.277 56.400 0.076 0.000 0.800 213 E CB -0.111 29.641 29.700 0.087 0.000 0.746 213 E HN 0.371 nan 8.360 nan 0.000 0.452 214 R N 0.455 120.988 120.500 0.055 0.000 2.092 214 R HA -0.061 4.279 4.340 0.000 0.000 0.231 214 R C 2.294 178.659 176.300 0.108 0.000 1.119 214 R CA 0.784 56.914 56.100 0.049 0.000 0.970 214 R CB -0.365 29.951 30.300 0.027 0.000 0.864 214 R HN 0.143 nan 8.270 nan 0.000 0.440 215 R N 0.775 121.324 120.500 0.083 0.000 2.066 215 R HA -0.038 4.302 4.340 0.000 0.000 0.232 215 R C 2.348 178.696 176.300 0.079 0.000 1.131 215 R CA 1.183 57.326 56.100 0.072 0.000 0.955 215 R CB -0.227 30.104 30.300 0.052 0.000 0.851 215 R HN 0.098 nan 8.270 nan 0.000 0.432 216 I N 0.209 120.830 120.570 0.085 0.000 2.163 216 I HA -0.300 3.870 4.170 0.000 0.000 0.243 216 I C 2.181 178.348 176.117 0.084 0.000 1.085 216 I CA 1.324 62.667 61.300 0.071 0.000 1.347 216 I CB -0.333 37.710 38.000 0.072 0.000 1.044 216 I HN 0.190 nan 8.210 nan 0.000 0.408 217 F N 1.602 121.539 119.950 -0.022 0.000 2.069 217 F HA -0.292 4.235 4.527 0.000 0.000 0.298 217 F C 2.498 178.282 175.800 -0.028 0.000 1.113 217 F CA 1.745 59.725 58.000 -0.034 0.000 1.214 217 F CB -0.352 38.608 39.000 -0.065 0.000 0.978 217 F HN 0.016 nan 8.300 nan 0.000 0.474 218 A N -0.191 122.723 122.820 0.158 0.000 1.933 218 A HA -0.207 4.113 4.320 0.000 0.000 0.218 218 A C 2.103 179.660 177.584 -0.047 0.000 1.175 218 A CA 1.974 54.042 52.037 0.052 0.000 0.628 218 A CB -0.848 18.210 19.000 0.096 0.000 0.814 218 A HN 0.589 nan 8.150 nan 0.000 0.444 219 E N -0.555 119.629 120.200 -0.027 0.000 2.072 219 E HA -0.074 4.276 4.350 0.000 0.000 0.190 219 E C 1.986 178.542 176.600 -0.072 0.000 0.982 219 E CA 1.042 57.420 56.400 -0.036 0.000 0.803 219 E CB -0.188 29.506 29.700 -0.009 0.000 0.755 219 E HN 0.379 nan 8.360 nan 0.000 0.453 220 V N 1.914 121.766 119.914 -0.104 0.000 2.343 220 V HA -0.278 3.842 4.120 0.000 0.000 0.247 220 V C 2.358 178.349 176.094 -0.172 0.000 1.051 220 V CA 1.611 63.834 62.300 -0.127 0.000 1.036 220 V CB -0.512 31.231 31.823 -0.132 0.000 0.654 220 V HN 0.273 nan 8.190 nan 0.000 0.451 221 Q N 0.065 119.704 119.800 -0.268 0.000 2.050 221 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 221 Q C 2.473 178.391 176.000 -0.137 0.000 0.980 221 Q CA 2.008 57.658 55.803 -0.256 0.000 0.840 221 Q CB -0.637 27.885 28.738 -0.360 0.000 0.898 221 Q HN 0.652 nan 8.270 nan 0.000 0.424 222 A N 0.770 123.528 122.820 -0.104 0.000 1.930 222 A HA -0.106 4.214 4.320 0.000 0.000 0.217 222 A C 2.239 179.792 177.584 -0.051 0.000 1.175 222 A CA 1.047 53.047 52.037 -0.061 0.000 0.627 222 A CB -0.561 18.413 19.000 -0.042 0.000 0.815 222 A HN 0.261 nan 8.150 nan 0.000 0.443 223 L N -1.224 119.966 121.223 -0.055 0.000 2.095 223 L HA 0.007 4.347 4.340 0.000 0.000 0.204 223 L C 2.332 179.178 176.870 -0.040 0.000 1.080 223 L CA 0.838 55.654 54.840 -0.040 0.000 0.759 223 L CB -0.230 41.808 42.059 -0.035 0.000 0.914 223 L HN 0.317 nan 8.230 nan 0.000 0.439 224 L N -1.783 119.407 121.223 -0.054 0.000 2.408 224 L HA 0.269 4.609 4.340 0.000 0.000 0.215 224 L C 1.596 178.436 176.870 -0.050 0.000 1.081 224 L CA 0.479 55.291 54.840 -0.047 0.000 0.840 224 L CB -0.372 41.655 42.059 -0.052 0.000 1.002 224 L HN 0.425 nan 8.230 nan 0.000 0.468 225 G N 0.972 109.733 108.800 -0.066 0.000 2.565 225 G HA2 -0.435 3.525 3.960 0.000 0.000 0.295 225 G HA3 -0.435 3.525 3.960 0.000 0.000 0.295 225 G C 0.670 175.537 174.900 -0.056 0.000 1.165 225 G CA 0.753 45.818 45.100 -0.059 0.000 0.977 225 G HN 0.253 nan 8.290 nan 0.000 0.546 226 E N 1.454 121.632 120.200 -0.037 0.000 2.385 226 E HA 0.095 4.445 4.350 0.000 0.000 0.194 226 E C 2.594 179.179 176.600 -0.024 0.000 1.013 226 E CA 1.136 57.519 56.400 -0.028 0.000 0.866 226 E CB -0.156 29.533 29.700 -0.018 0.000 0.832 226 E HN 0.588 nan 8.360 nan 0.000 0.500 227 R N 0.686 121.172 120.500 -0.024 0.000 2.357 227 R HA 0.026 4.366 4.340 0.000 0.000 0.202 227 R C 0.562 176.850 176.300 -0.020 0.000 1.047 227 R CA 0.509 56.598 56.100 -0.019 0.000 1.034 227 R CB -0.918 29.372 30.300 -0.016 0.000 0.875 227 R HN 0.219 nan 8.270 nan 0.000 0.473 228 I N -4.202 116.352 120.570 -0.028 0.000 2.828 228 I HA 0.664 4.834 4.170 0.000 0.000 0.302 228 I C 0.187 176.289 176.117 -0.024 0.000 1.101 228 I CA -1.444 59.841 61.300 -0.025 0.000 1.031 228 I CB 2.059 40.039 38.000 -0.032 0.000 1.231 228 I HN -0.128 nan 8.210 nan 0.000 0.427 229 G N 2.103 110.897 108.800 -0.009 0.000 2.494 229 G HA2 0.542 4.502 3.960 0.000 0.000 0.270 229 G HA3 0.542 4.502 3.960 0.000 0.000 0.270 229 G C -2.641 172.263 174.900 0.006 0.000 1.423 229 G CA -1.461 43.639 45.100 0.001 0.000 1.055 229 G HN 0.528 nan 8.290 nan 0.000 0.536 230 P HA 0.045 nan 4.420 nan 0.000 0.261 230 P C -0.204 177.142 177.300 0.077 0.000 1.173 230 P CA 0.166 63.310 63.100 0.073 0.000 0.760 230 P CB 0.485 32.235 31.700 0.083 0.000 0.783 231 L N 4.186 125.476 121.223 0.110 0.000 2.292 231 L HA 0.326 4.666 4.340 0.000 0.000 0.284 231 L C 0.225 177.225 176.870 0.217 0.000 1.065 231 L CA -0.306 54.608 54.840 0.123 0.000 0.806 231 L CB 0.670 42.757 42.059 0.046 0.000 1.175 231 L HN 0.415 nan 8.230 nan 0.000 0.431 232 N N 4.341 123.123 118.700 0.137 0.000 2.399 232 N HA 0.383 5.124 4.740 0.000 0.000 0.280 232 N C -1.609 173.964 175.510 0.104 0.000 1.008 232 N CA -0.350 52.770 53.050 0.116 0.000 0.894 232 N CB 2.032 40.568 38.487 0.082 0.000 1.273 232 N HN 0.310 nan 8.380 nan 0.000 0.486 233 V N 2.356 122.333 119.914 0.105 0.000 2.487 233 V HA 0.503 4.623 4.120 0.000 0.000 0.298 233 V C -0.071 176.073 176.094 0.084 0.000 1.028 233 V CA -0.624 61.733 62.300 0.094 0.000 0.860 233 V CB 1.588 33.477 31.823 0.110 0.000 0.991 233 V HN 0.593 nan 8.190 nan 0.000 0.427 234 T N 3.343 117.940 114.554 0.071 0.000 2.812 234 T HA 0.395 4.745 4.350 0.000 0.000 0.282 234 T C -0.499 174.234 174.700 0.054 0.000 0.990 234 T CA -0.281 61.857 62.100 0.064 0.000 0.960 234 T CB 1.096 69.997 68.868 0.056 0.000 0.948 234 T HN 0.721 nan 8.240 nan 0.000 0.438 235 C N 4.437 123.769 119.300 0.053 0.000 2.281 235 C HA 0.635 5.095 4.460 0.000 0.000 0.325 235 C C 0.352 175.365 174.990 0.038 0.000 1.282 235 C CA -0.935 58.109 59.018 0.043 0.000 1.640 235 C CB -1.045 26.722 27.740 0.046 0.000 2.288 235 C HN 0.794 nan 8.230 nan 0.000 0.507 236 I N 2.480 123.069 120.570 0.031 0.000 2.525 236 I HA 0.344 4.515 4.170 0.000 0.000 0.301 236 I C -0.104 176.020 176.117 0.013 0.000 0.992 236 I CA -0.294 61.019 61.300 0.022 0.000 1.162 236 I CB 1.552 39.565 38.000 0.023 0.000 1.332 236 I HN 0.544 nan 8.210 nan 0.000 0.458 237 Q N 4.409 124.209 119.800 0.000 0.000 2.331 237 Q HA 0.625 4.966 4.340 0.000 0.000 0.257 237 Q C -0.943 175.019 176.000 -0.062 0.000 0.957 237 Q CA -0.356 55.433 55.803 -0.022 0.000 0.923 237 Q CB 1.465 30.191 28.738 -0.022 0.000 1.212 237 Q HN 0.702 nan 8.270 nan 0.000 0.443 238 A N 5.299 128.078 122.820 -0.067 0.000 2.306 238 A HA 0.694 5.014 4.320 0.000 0.000 0.330 238 A C -2.276 175.210 177.584 -0.163 0.000 1.146 238 A CA -1.744 50.242 52.037 -0.086 0.000 0.827 238 A CB 0.556 19.531 19.000 -0.041 0.000 1.178 238 A HN 0.769 nan 8.150 nan 0.000 0.490 239 P HA 0.228 nan 4.420 nan 0.000 0.225 239 P C -0.499 176.574 177.300 -0.378 0.000 1.813 239 P CA 0.268 63.175 63.100 -0.321 0.000 1.013 239 P CB -0.375 31.134 31.700 -0.318 0.000 1.961 240 V N -0.778 118.924 119.914 -0.353 0.000 2.823 240 V HA 0.459 4.579 4.120 0.000 0.000 0.312 240 V C 0.515 176.353 176.094 -0.427 0.000 1.072 240 V CA -0.783 61.314 62.300 -0.338 0.000 0.937 240 V CB 1.575 33.333 31.823 -0.109 0.000 1.013 240 V HN 0.002 nan 8.190 nan 0.000 0.430 241 F N 2.716 122.509 119.950 -0.261 0.000 2.118 241 F HA 0.398 4.925 4.527 0.000 0.000 0.293 241 F C 0.697 176.040 175.800 -0.761 0.000 1.102 241 F CA 1.314 58.941 58.000 -0.622 0.000 1.247 241 F CB 0.108 38.595 39.000 -0.854 0.000 1.017 241 F HN 0.432 nan 8.300 nan 0.000 0.475 242 F N -0.762 119.301 119.950 0.189 0.000 2.565 242 F HA 0.612 5.139 4.527 0.000 0.000 0.313 242 F C 0.321 176.159 175.800 0.063 0.000 1.091 242 F CA -1.012 57.053 58.000 0.108 0.000 0.915 242 F CB 1.904 40.961 39.000 0.095 0.000 1.208 242 F HN 0.052 nan 8.300 nan 0.000 0.453 243 G N 1.830 110.767 108.800 0.228 0.000 2.697 243 G HA2 -0.008 3.953 3.960 0.000 0.000 0.686 243 G HA3 -0.008 3.953 3.960 0.000 0.000 0.686 243 G C -2.152 172.780 174.900 0.053 0.000 1.179 243 G CA -1.255 43.917 45.100 0.120 0.000 0.765 243 G HN 0.551 nan 8.290 nan 0.000 0.649 244 D N 0.445 120.851 120.400 0.010 0.000 2.177 244 D HA 0.613 5.253 4.640 0.000 0.000 0.247 244 D C 0.021 176.239 176.300 -0.135 0.000 1.063 244 D CA 0.065 54.039 54.000 -0.043 0.000 0.867 244 D CB 1.667 42.443 40.800 -0.039 0.000 1.168 244 D HN 0.378 nan 8.370 nan 0.000 0.445 245 S N 1.759 117.341 115.700 -0.196 0.000 2.530 245 S HA 0.476 4.946 4.470 0.000 0.000 0.322 245 S C -0.068 174.242 174.600 -0.483 0.000 1.085 245 S CA -0.739 57.171 58.200 -0.484 0.000 1.096 245 S CB 0.701 63.701 63.200 -0.333 0.000 0.988 245 S HN 0.206 nan 8.310 nan 0.000 0.466 246 L N 2.313 123.174 121.223 -0.603 0.000 2.341 246 L HA 0.638 4.978 4.340 0.000 0.000 0.278 246 L C 0.125 176.895 176.870 -0.166 0.000 1.005 246 L CA -0.619 54.055 54.840 -0.277 0.000 0.818 246 L CB 1.885 43.843 42.059 -0.168 0.000 1.259 246 L HN 0.542 nan 8.230 nan 0.000 0.418 247 S N 2.623 118.357 115.700 0.058 0.000 2.474 247 S HA 0.663 5.133 4.470 0.000 0.000 0.321 247 S C -0.660 174.010 174.600 0.118 0.000 1.080 247 S CA -0.480 57.841 58.200 0.201 0.000 1.106 247 S CB 0.938 64.303 63.200 0.275 0.000 0.984 247 S HN 0.321 nan 8.310 nan 0.000 0.464 248 V N 4.857 124.841 119.914 0.116 0.000 2.555 248 V HA 0.592 4.712 4.120 0.000 0.000 0.302 248 V C -0.120 176.025 176.094 0.085 0.000 1.038 248 V CA -0.649 61.700 62.300 0.082 0.000 0.887 248 V CB 2.138 34.000 31.823 0.065 0.000 0.991 248 V HN 0.902 nan 8.190 nan 0.000 0.434 249 T N 5.941 120.535 114.554 0.067 0.000 2.809 249 T HA 0.626 4.976 4.350 0.000 0.000 0.284 249 T C -0.555 174.173 174.700 0.048 0.000 0.992 249 T CA -0.368 61.767 62.100 0.059 0.000 0.957 249 T CB 0.903 69.804 68.868 0.054 0.000 0.942 249 T HN 0.373 nan 8.240 nan 0.000 0.439 250 L N 2.948 124.197 121.223 0.044 0.000 2.307 250 L HA 0.527 4.868 4.340 0.000 0.000 0.284 250 L C 0.309 177.198 176.870 0.030 0.000 1.023 250 L CA -0.871 53.990 54.840 0.034 0.000 0.810 250 L CB 1.468 43.545 42.059 0.031 0.000 1.231 250 L HN 0.434 nan 8.230 nan 0.000 0.423 251 Q N 3.013 122.829 119.800 0.027 0.000 2.368 251 Q HA 0.338 4.678 4.340 0.000 0.000 0.256 251 Q C -1.178 174.833 176.000 0.018 0.000 0.980 251 Q CA -0.383 55.434 55.803 0.023 0.000 0.887 251 Q CB 1.523 30.275 28.738 0.024 0.000 1.221 251 Q HN 0.764 nan 8.270 nan 0.000 0.458 252 C N 1.354 120.664 119.300 0.016 0.000 2.345 252 C HA 0.626 5.086 4.460 0.000 0.000 0.370 252 C C 1.708 176.704 174.990 0.010 0.000 1.209 252 C CA -0.225 58.801 59.018 0.012 0.000 2.133 252 C CB 0.959 28.705 27.740 0.011 0.000 2.293 252 C HN 0.963 nan 8.230 nan 0.000 0.544 253 A N 0.060 122.885 122.820 0.008 0.000 1.970 253 A HA 0.083 4.403 4.320 0.000 0.000 0.216 253 A C 0.709 178.297 177.584 0.006 0.000 1.170 253 A CA 1.397 53.438 52.037 0.007 0.000 0.645 253 A CB -0.071 18.932 19.000 0.005 0.000 0.816 253 A HN 0.882 nan 8.150 nan 0.000 0.447 254 E N -1.027 119.177 120.200 0.006 0.000 2.392 254 E HA 0.428 4.778 4.350 0.000 0.000 0.269 254 E C -2.975 173.629 176.600 0.006 0.000 0.924 254 E CA -2.678 53.725 56.400 0.005 0.000 0.784 254 E CB 0.055 29.756 29.700 0.003 0.000 1.292 254 E HN -0.112 nan 8.360 nan 0.000 0.447 255 P HA -0.022 nan 4.420 nan 0.000 0.262 255 P C -0.361 176.943 177.300 0.005 0.000 1.182 255 P CA 0.152 63.256 63.100 0.007 0.000 0.761 255 P CB 0.299 32.002 31.700 0.006 0.000 0.795 256 V N 3.911 123.829 119.914 0.008 0.000 2.488 256 V HA 0.028 4.148 4.120 0.000 0.000 0.277 256 V C 0.820 176.915 176.094 0.001 0.000 1.046 256 V CA 0.042 62.344 62.300 0.005 0.000 0.986 256 V CB 0.639 32.469 31.823 0.011 0.000 0.989 256 V HN 0.498 nan 8.190 nan 0.000 0.475 257 D N 4.513 124.909 120.400 -0.007 0.000 2.383 257 D HA 0.146 4.786 4.640 0.000 0.000 0.245 257 D C 1.023 177.309 176.300 -0.022 0.000 1.263 257 D CA 0.161 54.152 54.000 -0.014 0.000 0.936 257 D CB 0.732 41.520 40.800 -0.021 0.000 1.053 257 D HN 0.465 nan 8.370 nan 0.000 0.507 258 L N 3.044 124.259 121.223 -0.013 0.000 2.017 258 L HA -0.188 4.153 4.340 0.000 0.000 0.208 258 L C 2.496 179.331 176.870 -0.060 0.000 1.073 258 L CA 1.277 56.108 54.840 -0.015 0.000 0.745 258 L CB -0.474 41.595 42.059 0.017 0.000 0.894 258 L HN 0.408 nan 8.230 nan 0.000 0.432 259 A N 0.231 123.015 122.820 -0.060 0.000 1.917 259 A HA -0.253 4.068 4.320 0.000 0.000 0.219 259 A C 2.528 180.026 177.584 -0.144 0.000 1.182 259 A CA 2.076 54.050 52.037 -0.104 0.000 0.633 259 A CB -0.746 18.215 19.000 -0.064 0.000 0.819 259 A HN 0.439 nan 8.150 nan 0.000 0.448 260 A N -0.779 121.981 122.820 -0.100 0.000 1.930 260 A HA 0.059 4.379 4.320 0.000 0.000 0.217 260 A C 2.230 179.741 177.584 -0.121 0.000 1.175 260 A CA 1.628 53.606 52.037 -0.098 0.000 0.627 260 A CB -0.875 18.088 19.000 -0.061 0.000 0.815 260 A HN 0.385 nan 8.150 nan 0.000 0.443 261 V N 0.704 120.550 119.914 -0.113 0.000 2.255 261 V HA -0.274 3.846 4.120 0.000 0.000 0.247 261 V C 3.061 179.023 176.094 -0.221 0.000 1.051 261 V CA 2.619 64.851 62.300 -0.113 0.000 1.018 261 V CB -1.447 30.340 31.823 -0.059 0.000 0.641 261 V HN 0.843 nan 8.190 nan 0.000 0.445 262 T N -1.422 112.909 114.554 -0.373 0.000 2.904 262 T HA -0.226 4.124 4.350 0.000 0.000 0.267 262 T C 1.956 176.214 174.700 -0.736 0.000 1.059 262 T CA 1.401 62.991 62.100 -0.850 0.000 1.137 262 T CB -0.360 67.724 68.868 -1.307 0.000 0.879 262 T HN 0.390 nan 8.240 nan 0.000 0.467 263 R N 0.590 120.825 120.500 -0.440 0.000 2.083 263 R HA -0.053 4.287 4.340 0.000 0.000 0.237 263 R C 2.344 178.533 176.300 -0.186 0.000 1.137 263 R CA 1.529 57.462 56.100 -0.277 0.000 0.951 263 R CB -0.642 29.550 30.300 -0.180 0.000 0.851 263 R HN 0.353 nan 8.270 nan 0.000 0.434 264 V N 1.254 121.074 119.914 -0.156 0.000 2.295 264 V HA -0.245 3.875 4.120 0.000 0.000 0.246 264 V C 2.346 178.395 176.094 -0.075 0.000 1.049 264 V CA 1.688 63.932 62.300 -0.092 0.000 1.024 264 V CB -0.367 31.414 31.823 -0.070 0.000 0.648 264 V HN 0.339 nan 8.190 nan 0.000 0.447 265 L N -0.181 120.983 121.223 -0.098 0.000 2.046 265 L HA -0.187 4.153 4.340 0.000 0.000 0.208 265 L C 2.399 179.280 176.870 0.020 0.000 1.077 265 L CA 1.806 56.631 54.840 -0.024 0.000 0.747 265 L CB -0.668 41.394 42.059 0.005 0.000 0.896 265 L HN 0.350 nan 8.230 nan 0.000 0.432 266 D N 0.112 120.490 120.400 -0.037 0.000 2.144 266 D HA -0.146 4.494 4.640 0.000 0.000 0.199 266 D C 2.058 178.373 176.300 0.024 0.000 0.984 266 D CA 1.320 55.353 54.000 0.055 0.000 0.834 266 D CB 0.188 40.990 40.800 0.003 0.000 0.955 266 D HN 0.260 nan 8.370 nan 0.000 0.465 267 A N -0.801 122.009 122.820 -0.017 0.000 2.169 267 A HA 0.088 4.408 4.320 0.000 0.000 0.212 267 A C 1.099 178.680 177.584 -0.005 0.000 1.153 267 A CA 0.440 52.471 52.037 -0.011 0.000 0.756 267 A CB -0.142 18.843 19.000 -0.026 0.000 0.813 267 A HN 0.152 nan 8.150 nan 0.000 0.471 268 T N 2.378 116.931 114.554 -0.002 0.000 2.780 268 T HA 0.250 4.600 4.350 0.000 0.000 0.294 268 T C -0.069 174.631 174.700 -0.000 0.000 0.949 268 T CA -0.425 61.674 62.100 -0.001 0.000 1.074 268 T CB 0.763 69.631 68.868 0.000 0.000 0.910 268 T HN 0.138 nan 8.240 nan 0.000 0.501 269 K N 2.197 122.597 120.400 -0.001 0.000 2.412 269 K HA 0.331 4.651 4.320 0.000 0.000 0.281 269 K C 1.396 177.992 176.600 -0.008 0.000 1.027 269 K CA 0.446 56.731 56.287 -0.004 0.000 0.989 269 K CB 0.770 33.271 32.500 0.002 0.000 0.935 269 K HN 1.003 nan 8.250 nan 0.000 0.475 270 G N 2.407 111.194 108.800 -0.021 0.000 2.194 270 G HA2 -0.243 3.718 3.960 0.000 0.000 0.236 270 G HA3 -0.243 3.718 3.960 0.000 0.000 0.236 270 G C 0.140 175.011 174.900 -0.050 0.000 0.987 270 G CA -0.338 44.745 45.100 -0.028 0.000 0.635 270 G HN 0.524 nan 8.290 nan 0.000 0.520 271 I N 0.993 121.535 120.570 -0.046 0.000 2.404 271 I HA 0.497 4.667 4.170 0.000 0.000 0.293 271 I C -0.087 175.977 176.117 -0.088 0.000 0.992 271 I CA -0.710 60.559 61.300 -0.051 0.000 1.149 271 I CB 1.952 39.956 38.000 0.007 0.000 1.315 271 I HN 0.165 nan 8.210 nan 0.000 0.446 272 E N 5.905 125.981 120.200 -0.207 0.000 2.114 272 E HA 0.169 4.519 4.350 0.000 0.000 0.266 272 E C -1.450 175.147 176.600 -0.006 0.000 0.896 272 E CA -0.718 55.541 56.400 -0.236 0.000 0.750 272 E CB 0.981 30.238 29.700 -0.739 0.000 1.121 272 E HN 0.458 nan 8.360 nan 0.000 0.413 273 W N 5.809 127.086 121.300 -0.039 0.000 2.316 273 W HA 0.416 5.077 4.660 0.001 0.000 0.311 273 W C -1.501 175.066 176.519 0.080 0.000 1.217 273 W CA -0.495 56.871 57.345 0.036 0.000 1.199 273 W CB 0.731 30.208 29.460 0.029 0.000 1.202 273 W HN 0.224 nan 8.180 nan 0.000 0.528 274 V N 8.024 127.511 119.914 -0.712 0.000 2.448 274 V HA 0.828 4.948 4.120 0.000 0.000 0.295 274 V C 0.507 175.880 176.094 -1.202 0.000 1.025 274 V CA -0.267 61.590 62.300 -0.738 0.000 0.859 274 V CB 0.684 32.397 31.823 -0.183 0.000 0.988 274 V HN 0.828 nan 8.190 nan 0.000 0.431 275 G N 1.754 109.811 108.800 -1.239 0.000 3.247 275 G HA2 0.628 4.588 3.960 0.000 0.000 0.199 275 G HA3 0.628 4.588 3.960 0.000 0.000 0.199 275 G C -0.099 174.625 174.900 -0.293 0.000 1.172 275 G CA -0.137 44.506 45.100 -0.763 0.000 0.844 275 G HN 0.623 nan 8.290 nan 0.000 0.619 276 E N -1.406 118.738 120.200 -0.094 0.000 3.286 276 E HA -0.253 4.098 4.350 0.000 0.000 0.292 276 E C 1.276 177.864 176.600 -0.019 0.000 0.928 276 E CA 0.934 57.314 56.400 -0.033 0.000 0.982 276 E CB -1.578 28.083 29.700 -0.064 0.000 1.500 276 E HN 1.977 nan 8.360 nan 0.000 0.441 277 G N 0.117 108.917 108.800 -0.001 0.000 2.175 277 G HA2 -0.328 3.632 3.960 0.000 0.000 0.265 277 G HA3 -0.328 3.632 3.960 0.000 0.000 0.265 277 G C 0.006 174.924 174.900 0.029 0.000 0.979 277 G CA 0.764 45.877 45.100 0.021 0.000 0.663 277 G HN 0.360 nan 8.290 nan 0.000 0.533 278 D N -0.556 119.825 120.400 -0.031 0.000 2.387 278 D HA 0.652 5.292 4.640 0.000 0.000 0.251 278 D C 0.389 176.690 176.300 0.002 0.000 1.141 278 D CA 0.432 54.383 54.000 -0.082 0.000 0.987 278 D CB 0.646 41.351 40.800 -0.157 0.000 1.116 278 D HN 0.602 nan 8.370 nan 0.000 0.491 279 Y N -3.110 117.142 120.300 -0.080 0.000 2.581 279 Y HA 0.558 5.109 4.550 0.000 0.000 0.337 279 Y C -3.124 172.785 175.900 0.016 0.000 1.108 279 Y CA -2.394 55.679 58.100 -0.045 0.000 1.033 279 Y CB 1.002 39.370 38.460 -0.153 0.000 1.318 279 Y HN 0.114 nan 8.280 nan 0.000 0.459 280 P HA 0.404 nan 4.420 nan 0.000 0.282 280 P C -0.757 176.766 177.300 0.371 0.000 1.259 280 P CA -0.223 62.953 63.100 0.127 0.000 0.826 280 P CB 2.121 33.885 31.700 0.107 0.000 1.064 281 T N -3.176 111.468 114.554 0.150 0.000 2.901 281 T HA 0.332 4.683 4.350 0.000 0.000 0.293 281 T C 1.214 175.968 174.700 0.089 0.000 1.084 281 T CA -0.402 61.852 62.100 0.256 0.000 1.008 281 T CB 0.874 69.883 68.868 0.234 0.000 1.170 281 T HN 0.195 nan 8.240 nan 0.000 0.509 282 V N 0.054 120.040 119.914 0.121 0.000 2.407 282 V HA -0.056 4.064 4.120 0.000 0.000 0.248 282 V C 2.129 178.264 176.094 0.068 0.000 1.055 282 V CA 1.406 63.749 62.300 0.072 0.000 1.049 282 V CB -1.405 30.474 31.823 0.093 0.000 0.662 282 V HN 0.692 nan 8.190 nan 0.000 0.455 283 V N 1.654 121.620 119.914 0.087 0.000 2.346 283 V HA 0.042 4.162 4.120 0.000 0.000 0.244 283 V C 2.896 179.005 176.094 0.025 0.000 1.037 283 V CA 2.120 64.470 62.300 0.084 0.000 1.029 283 V CB -1.182 30.702 31.823 0.102 0.000 0.663 283 V HN 0.621 nan 8.190 nan 0.000 0.454 284 G N -0.871 107.925 108.800 -0.006 0.000 2.403 284 G HA2 -0.158 3.802 3.960 0.000 0.000 0.216 284 G HA3 -0.158 3.802 3.960 0.000 0.000 0.216 284 G C 1.154 175.975 174.900 -0.132 0.000 1.154 284 G CA 1.183 46.247 45.100 -0.061 0.000 0.784 284 G HN 0.563 nan 8.290 nan 0.000 0.538 285 D N -0.489 119.779 120.400 -0.219 0.000 2.526 285 D HA 0.150 4.790 4.640 0.000 0.000 0.293 285 D C 2.588 178.670 176.300 -0.365 0.000 1.081 285 D CA 0.535 54.254 54.000 -0.469 0.000 0.924 285 D CB 0.021 40.201 40.800 -1.034 0.000 1.498 285 D HN 0.258 nan 8.370 nan 0.000 0.497 286 A N 1.358 124.051 122.820 -0.212 0.000 1.898 286 A HA 0.023 4.344 4.320 0.000 0.000 0.214 286 A C 1.240 178.848 177.584 0.039 0.000 1.183 286 A CA 0.206 52.240 52.037 -0.005 0.000 0.622 286 A CB -0.491 18.531 19.000 0.037 0.000 0.824 286 A HN 0.182 nan 8.150 nan 0.000 0.444 287 L N 0.325 121.557 121.223 0.016 0.000 2.559 287 L HA 0.413 4.753 4.340 0.000 0.000 0.274 287 L C 1.215 178.074 176.870 -0.019 0.000 1.205 287 L CA 1.531 56.372 54.840 0.003 0.000 0.907 287 L CB 0.131 42.196 42.059 0.010 0.000 1.153 287 L HN 0.842 nan 8.230 nan 0.000 0.490 288 G N 2.251 111.025 108.800 -0.043 0.000 2.157 288 G HA2 -0.235 3.726 3.960 0.000 0.000 0.248 288 G HA3 -0.235 3.726 3.960 0.000 0.000 0.248 288 G C -0.125 174.768 174.900 -0.012 0.000 0.979 288 G CA 0.536 45.606 45.100 -0.050 0.000 0.650 288 G HN 1.006 nan 8.290 nan 0.000 0.529 289 Q N -1.498 118.315 119.800 0.023 0.000 2.615 289 Q HA 0.745 5.086 4.340 0.000 0.000 0.298 289 Q C -0.047 175.986 176.000 0.056 0.000 1.023 289 Q CA -0.272 55.558 55.803 0.046 0.000 0.768 289 Q CB 0.403 29.187 28.738 0.078 0.000 1.500 289 Q HN -0.056 nan 8.270 nan 0.000 0.441 290 D N -0.278 120.149 120.400 0.045 0.000 2.327 290 D HA 0.051 4.691 4.640 0.000 0.000 0.205 290 D C -0.424 175.888 176.300 0.020 0.000 0.989 290 D CA 0.442 54.458 54.000 0.027 0.000 0.873 290 D CB 0.384 41.191 40.800 0.012 0.000 0.955 290 D HN 0.438 nan 8.370 nan 0.000 0.515 291 E N 0.936 121.142 120.200 0.010 0.000 2.373 291 E HA 0.151 4.502 4.350 0.000 0.000 0.267 291 E C -0.025 176.567 176.600 -0.014 0.000 1.032 291 E CA 0.246 56.591 56.400 -0.092 0.000 0.889 291 E CB 0.742 30.231 29.700 -0.350 0.000 0.984 291 E HN -0.126 nan 8.360 nan 0.000 0.425 292 T N 3.308 117.839 114.554 -0.038 0.000 2.743 292 T HA 0.259 4.609 4.350 0.000 0.000 0.293 292 T C -0.351 174.347 174.700 -0.002 0.000 0.945 292 T CA -0.253 61.871 62.100 0.039 0.000 1.030 292 T CB -0.094 68.787 68.868 0.022 0.000 0.912 292 T HN 0.182 nan 8.240 nan 0.000 0.483 293 Y N 2.044 122.359 120.300 0.025 0.000 2.308 293 Y HA 0.510 5.060 4.550 0.000 0.000 0.329 293 Y C 0.229 176.169 175.900 0.067 0.000 1.111 293 Y CA -0.667 57.464 58.100 0.053 0.000 1.179 293 Y CB 1.120 39.613 38.460 0.056 0.000 1.201 293 Y HN 0.270 nan 8.280 nan 0.000 0.483 294 V N 2.963 123.024 119.914 0.245 0.000 2.577 294 V HA 0.829 4.949 4.120 0.000 0.000 0.303 294 V C 0.049 176.322 176.094 0.299 0.000 1.042 294 V CA -0.579 61.874 62.300 0.255 0.000 0.872 294 V CB 1.371 33.339 31.823 0.243 0.000 0.998 294 V HN 0.951 nan 8.190 nan 0.000 0.423 295 G N 2.431 111.443 108.800 0.354 0.000 2.921 295 G HA2 0.649 4.610 3.960 0.000 0.000 0.291 295 G HA3 0.649 4.610 3.960 0.000 0.000 0.291 295 G C -0.235 174.854 174.900 0.315 0.000 1.370 295 G CA -0.892 44.380 45.100 0.287 0.000 0.847 295 G HN 0.554 nan 8.290 nan 0.000 0.532 296 R N -1.847 118.781 120.500 0.213 0.000 3.641 296 R HA -0.153 4.188 4.340 0.000 0.000 0.286 296 R C -0.076 176.337 176.300 0.190 0.000 1.153 296 R CA 0.375 56.568 56.100 0.156 0.000 0.775 296 R CB -2.381 27.967 30.300 0.079 0.000 1.215 296 R HN 0.297 nan 8.270 nan 0.000 0.474 297 V N 2.353 122.423 119.914 0.261 0.000 2.450 297 V HA 0.098 4.218 4.120 0.000 0.000 0.281 297 V C 1.066 177.260 176.094 0.167 0.000 1.019 297 V CA 0.733 63.171 62.300 0.231 0.000 1.062 297 V CB 0.363 32.362 31.823 0.293 0.000 0.979 297 V HN 0.335 nan 8.190 nan 0.000 0.477 298 R N 4.153 124.723 120.500 0.117 0.000 2.716 298 R HA 0.844 5.184 4.340 0.000 0.000 0.271 298 R C -0.846 175.493 176.300 0.064 0.000 1.028 298 R CA -0.757 55.394 56.100 0.085 0.000 0.883 298 R CB 1.676 32.019 30.300 0.072 0.000 1.250 298 R HN 0.538 nan 8.270 nan 0.000 0.465 299 A N 0.762 123.612 122.820 0.049 0.000 2.257 299 A HA 0.682 5.003 4.320 0.000 0.000 0.289 299 A C 0.466 178.071 177.584 0.034 0.000 1.095 299 A CA -0.130 51.930 52.037 0.038 0.000 0.836 299 A CB 0.332 19.350 19.000 0.030 0.000 1.111 299 A HN 0.849 nan 8.150 nan 0.000 0.497 300 G N -1.136 107.682 108.800 0.030 0.000 2.554 300 G HA2 0.319 4.279 3.960 0.000 0.000 0.238 300 G HA3 0.319 4.279 3.960 0.000 0.000 0.238 300 G C 0.388 175.301 174.900 0.021 0.000 1.259 300 G CA -0.084 45.031 45.100 0.025 0.000 0.843 300 G HN 0.795 nan 8.290 nan 0.000 0.582 301 Q N 0.774 120.584 119.800 0.017 0.000 2.167 301 Q HA -0.054 4.287 4.340 0.000 0.000 0.202 301 Q C 2.701 178.709 176.000 0.013 0.000 0.970 301 Q CA 1.453 57.264 55.803 0.014 0.000 0.855 301 Q CB 0.008 28.752 28.738 0.010 0.000 0.911 301 Q HN 0.625 nan 8.270 nan 0.000 0.438 302 A N 0.311 123.139 122.820 0.013 0.000 1.942 302 A HA -0.018 4.303 4.320 0.000 0.000 0.209 302 A C 0.647 178.239 177.584 0.013 0.000 1.214 302 A CA 0.326 52.370 52.037 0.012 0.000 0.686 302 A CB 0.426 19.433 19.000 0.011 0.000 0.871 302 A HN 0.114 nan 8.150 nan 0.000 0.460 303 D N -0.431 119.978 120.400 0.015 0.000 2.441 303 D HA 0.328 4.968 4.640 0.000 0.000 0.231 303 D C -2.041 174.269 176.300 0.017 0.000 1.073 303 D CA -2.042 51.967 54.000 0.015 0.000 0.850 303 D CB 1.664 42.474 40.800 0.017 0.000 1.062 303 D HN 0.013 nan 8.370 nan 0.000 0.524 304 P HA -0.052 nan 4.420 nan 0.000 0.225 304 P C 1.064 178.373 177.300 0.016 0.000 1.148 304 P CA 0.422 63.532 63.100 0.016 0.000 0.779 304 P CB 0.134 31.842 31.700 0.013 0.000 0.780 305 C N -0.903 118.406 119.300 0.015 0.000 2.576 305 C HA 0.140 4.600 4.460 0.000 0.000 0.267 305 C C 1.250 176.251 174.990 0.019 0.000 1.364 305 C CA 0.026 59.053 59.018 0.015 0.000 1.723 305 C CB -1.792 25.955 27.740 0.013 0.000 1.778 305 C HN 0.303 nan 8.230 nan 0.000 0.572 306 Q N 0.133 119.946 119.800 0.022 0.000 2.256 306 Q HA 0.613 4.953 4.340 0.000 0.000 0.257 306 Q C -0.840 175.179 176.000 0.033 0.000 0.936 306 Q CA 0.012 55.832 55.803 0.027 0.000 0.903 306 Q CB 2.374 31.129 28.738 0.028 0.000 1.263 306 Q HN 0.213 nan 8.270 nan 0.000 0.440 307 V N 3.032 122.969 119.914 0.038 0.000 2.709 307 V HA 0.461 4.581 4.120 0.000 0.000 0.308 307 V C -1.538 174.593 176.094 0.062 0.000 1.062 307 V CA -0.570 61.760 62.300 0.049 0.000 0.901 307 V CB 2.215 34.064 31.823 0.044 0.000 1.003 307 V HN 0.827 nan 8.190 nan 0.000 0.425 308 N N 5.226 123.972 118.700 0.076 0.000 2.456 308 N HA 0.822 5.562 4.740 0.000 0.000 0.296 308 N C -1.280 174.307 175.510 0.129 0.000 1.102 308 N CA -0.467 52.641 53.050 0.097 0.000 0.924 308 N CB 1.720 40.263 38.487 0.093 0.000 1.186 308 N HN 0.624 nan 8.380 nan 0.000 0.492 309 L N 0.292 121.606 121.223 0.152 0.000 2.371 309 L HA 0.561 4.902 4.340 0.000 0.000 0.262 309 L C -1.317 175.716 176.870 0.270 0.000 1.006 309 L CA -0.910 54.048 54.840 0.196 0.000 0.818 309 L CB 2.197 44.344 42.059 0.147 0.000 1.354 309 L HN 0.494 nan 8.230 nan 0.000 0.415 310 W N 4.465 125.818 121.300 0.089 0.000 2.600 310 W HA 0.709 5.369 4.660 0.000 0.000 0.325 310 W C -2.085 174.496 176.519 0.103 0.000 1.034 310 W CA -0.611 56.781 57.345 0.077 0.000 1.226 310 W CB 1.518 31.015 29.460 0.062 0.000 1.379 310 W HN 0.353 nan 8.180 nan 0.000 0.466 311 I N 7.190 127.516 120.570 -0.405 0.000 2.465 311 I HA 0.356 4.527 4.170 0.000 0.000 0.291 311 I C -0.117 175.693 176.117 -0.511 0.000 1.014 311 I CA -1.108 60.018 61.300 -0.290 0.000 1.093 311 I CB 1.869 39.789 38.000 -0.134 0.000 1.267 311 I HN 0.219 nan 8.210 nan 0.000 0.431 312 V N 1.875 121.640 119.914 -0.250 0.000 2.656 312 V HA 0.868 4.988 4.120 0.000 0.000 0.307 312 V C -0.584 175.514 176.094 0.008 0.000 1.051 312 V CA -0.269 61.922 62.300 -0.181 0.000 0.893 312 V CB 1.770 33.520 31.823 -0.122 0.000 0.999 312 V HN 0.755 nan 8.190 nan 0.000 0.426 313 S N 1.435 117.135 115.700 0.000 0.000 2.550 313 S HA 0.400 4.871 4.470 0.000 0.000 0.270 313 S C -1.585 173.045 174.600 0.049 0.000 1.145 313 S CA -0.492 57.741 58.200 0.055 0.000 0.852 313 S CB 1.923 65.142 63.200 0.031 0.000 1.119 313 S HN 1.142 nan 8.310 nan 0.000 0.465 314 D N 2.593 123.030 120.400 0.063 0.000 2.359 314 D HA 0.111 4.752 4.640 0.000 0.000 0.250 314 D C 1.430 177.759 176.300 0.049 0.000 1.264 314 D CA -0.157 53.877 54.000 0.056 0.000 0.911 314 D CB 0.362 41.185 40.800 0.038 0.000 1.056 314 D HN 0.626 nan 8.370 nan 0.000 0.499 315 N N 3.505 122.243 118.700 0.062 0.000 2.205 315 N HA -0.172 4.568 4.740 0.000 0.000 0.186 315 N C 1.488 177.029 175.510 0.051 0.000 1.015 315 N CA 0.918 54.002 53.050 0.055 0.000 0.862 315 N CB -0.296 38.231 38.487 0.067 0.000 0.986 315 N HN 0.260 nan 8.380 nan 0.000 0.429 316 V N 1.171 121.119 119.914 0.056 0.000 2.256 316 V HA -0.061 4.060 4.120 0.000 0.000 0.240 316 V C 2.868 178.964 176.094 0.003 0.000 1.036 316 V CA 1.496 63.816 62.300 0.034 0.000 1.008 316 V CB -0.626 31.219 31.823 0.037 0.000 0.648 316 V HN 0.289 nan 8.190 nan 0.000 0.453 317 R N 0.130 120.624 120.500 -0.009 0.000 2.062 317 R HA -0.176 4.164 4.340 0.000 0.000 0.229 317 R C 2.282 178.577 176.300 -0.008 0.000 1.128 317 R CA 1.964 58.051 56.100 -0.022 0.000 0.960 317 R CB -0.065 30.218 30.300 -0.029 0.000 0.855 317 R HN 0.377 nan 8.270 nan 0.000 0.432 318 K N -0.662 119.743 120.400 0.009 0.000 2.102 318 K HA 0.115 4.436 4.320 0.000 0.000 0.208 318 K C 1.911 178.521 176.600 0.017 0.000 1.027 318 K CA 1.551 57.847 56.287 0.015 0.000 0.958 318 K CB -0.922 31.595 32.500 0.029 0.000 0.819 318 K HN 0.164 nan 8.250 nan 0.000 0.453 319 G N 0.350 109.163 108.800 0.022 0.000 2.446 319 G HA2 -0.232 3.728 3.960 0.000 0.000 0.217 319 G HA3 -0.232 3.728 3.960 0.000 0.000 0.217 319 G C 1.511 176.424 174.900 0.023 0.000 1.168 319 G CA 1.450 46.562 45.100 0.022 0.000 0.771 319 G HN 0.496 nan 8.290 nan 0.000 0.551 320 A N 0.726 123.560 122.820 0.023 0.000 1.878 320 A HA 0.575 4.895 4.320 0.000 0.000 0.215 320 A C 2.797 180.388 177.584 0.011 0.000 1.310 320 A CA 1.924 53.976 52.037 0.024 0.000 0.612 320 A CB -1.011 18.005 19.000 0.027 0.000 0.989 320 A HN 0.788 nan 8.150 nan 0.000 0.472 321 A N -0.645 122.168 122.820 -0.011 0.000 1.855 321 A HA -0.012 4.308 4.320 0.000 0.000 0.215 321 A C 2.170 179.719 177.584 -0.058 0.000 1.191 321 A CA 1.833 53.838 52.037 -0.054 0.000 0.613 321 A CB -0.813 18.141 19.000 -0.076 0.000 0.829 321 A HN 0.693 nan 8.150 nan 0.000 0.442 322 L N 0.478 121.683 121.223 -0.030 0.000 2.046 322 L HA -0.149 4.192 4.340 0.000 0.000 0.208 322 L C 1.887 178.765 176.870 0.014 0.000 1.077 322 L CA 2.052 56.884 54.840 -0.014 0.000 0.747 322 L CB -0.798 41.261 42.059 0.000 0.000 0.896 322 L HN 0.340 nan 8.230 nan 0.000 0.432 323 N N 0.121 118.833 118.700 0.022 0.000 2.104 323 N HA -0.172 4.569 4.740 0.000 0.000 0.190 323 N C 1.816 177.366 175.510 0.067 0.000 1.024 323 N CA 1.579 54.653 53.050 0.039 0.000 0.853 323 N CB -0.360 38.147 38.487 0.033 0.000 1.008 323 N HN 0.530 nan 8.380 nan 0.000 0.424 324 A N 0.806 123.670 122.820 0.072 0.000 1.902 324 A HA -0.079 4.241 4.320 0.000 0.000 0.217 324 A C 2.558 180.286 177.584 0.239 0.000 1.181 324 A CA 1.336 53.468 52.037 0.158 0.000 0.623 324 A CB -0.747 18.348 19.000 0.159 0.000 0.818 324 A HN 0.111 nan 8.150 nan 0.000 0.443 325 V N 0.149 120.098 119.914 0.059 0.000 2.358 325 V HA -0.238 3.882 4.120 0.000 0.000 0.246 325 V C 2.554 178.785 176.094 0.229 0.000 1.047 325 V CA 1.826 64.163 62.300 0.062 0.000 1.035 325 V CB -0.806 30.956 31.823 -0.102 0.000 0.658 325 V HN 0.562 nan 8.190 nan 0.000 0.452 326 L N -0.707 120.603 121.223 0.145 0.000 2.042 326 L HA -0.218 4.122 4.340 0.000 0.000 0.210 326 L C 2.480 179.431 176.870 0.135 0.000 1.076 326 L CA 1.301 56.220 54.840 0.132 0.000 0.749 326 L CB -0.627 41.480 42.059 0.080 0.000 0.893 326 L HN 0.346 nan 8.230 nan 0.000 0.432 327 L N 0.293 121.594 121.223 0.130 0.000 2.046 327 L HA -0.089 4.252 4.340 0.000 0.000 0.208 327 L C 2.386 179.320 176.870 0.108 0.000 1.077 327 L CA 2.183 57.072 54.840 0.082 0.000 0.747 327 L CB -1.201 40.894 42.059 0.059 0.000 0.896 327 L HN 0.142 nan 8.230 nan 0.000 0.432 328 G N -1.240 107.721 108.800 0.268 0.000 2.440 328 G HA2 -0.264 3.696 3.960 0.000 0.000 0.218 328 G HA3 -0.264 3.696 3.960 0.000 0.000 0.218 328 G C 1.451 176.583 174.900 0.387 0.000 1.154 328 G CA 0.821 46.146 45.100 0.375 0.000 0.767 328 G HN 0.541 nan 8.290 nan 0.000 0.552 329 E N -0.408 120.016 120.200 0.373 0.000 2.110 329 E HA -0.094 4.256 4.350 0.000 0.000 0.193 329 E C 2.363 178.988 176.600 0.040 0.000 0.988 329 E CA 0.670 57.157 56.400 0.145 0.000 0.804 329 E CB -0.147 29.639 29.700 0.143 0.000 0.745 329 E HN 0.356 nan 8.360 nan 0.000 0.458 330 L N 0.947 122.193 121.223 0.039 0.000 2.056 330 L HA -0.151 4.189 4.340 0.000 0.000 0.207 330 L C 1.998 178.829 176.870 -0.066 0.000 1.078 330 L CA 1.523 56.340 54.840 -0.039 0.000 0.749 330 L CB -0.300 41.740 42.059 -0.031 0.000 0.901 330 L HN 0.117 nan 8.230 nan 0.000 0.433 331 L N -1.047 120.146 121.223 -0.051 0.000 2.083 331 L HA -0.240 4.101 4.340 0.000 0.000 0.209 331 L C 2.525 179.422 176.870 0.044 0.000 1.083 331 L CA 1.417 56.220 54.840 -0.063 0.000 0.752 331 L CB -0.498 41.457 42.059 -0.172 0.000 0.899 331 L HN 0.298 nan 8.230 nan 0.000 0.433 332 I N -0.196 120.387 120.570 0.022 0.000 2.252 332 I HA -0.303 3.867 4.170 0.000 0.000 0.245 332 I C 2.695 178.799 176.117 -0.021 0.000 1.102 332 I CA 1.267 62.564 61.300 -0.004 0.000 1.385 332 I CB -0.224 37.713 38.000 -0.104 0.000 1.064 332 I HN 0.230 nan 8.210 nan 0.000 0.414 333 K N 0.624 120.994 120.400 -0.050 0.000 1.973 333 K HA -0.206 4.114 4.320 0.000 0.000 0.212 333 K C 1.841 178.445 176.600 0.007 0.000 1.047 333 K CA 1.900 58.176 56.287 -0.018 0.000 0.937 333 K CB -0.059 32.457 32.500 0.026 0.000 0.721 333 K HN 0.513 nan 8.250 nan 0.000 0.440 334 H N -2.688 116.301 119.070 -0.135 0.000 2.893 334 H HA 0.078 4.634 4.556 0.000 0.000 0.270 334 H C -0.131 174.904 175.328 -0.489 0.000 1.095 334 H CA -0.271 55.589 56.048 -0.312 0.000 1.186 334 H CB 0.079 29.624 29.762 -0.361 0.000 1.562 334 H HN 0.199 nan 8.280 nan 0.000 0.536 335 Y N 1.918 122.193 120.300 -0.042 0.000 2.756 335 Y HA 0.289 4.840 4.550 0.000 0.000 0.300 335 Y C 0.878 176.848 175.900 0.116 0.000 1.113 335 Y CA -0.682 57.462 58.100 0.074 0.000 1.291 335 Y CB -0.223 38.262 38.460 0.042 0.000 1.175 335 Y HN -0.043 nan 8.280 nan 0.000 0.534 336 L N 0.000 121.299 121.223 0.127 0.000 2.949 336 L HA 0.000 4.340 4.340 0.000 0.000 0.249 336 L CA 0.000 54.901 54.840 0.102 0.000 0.813 336 L CB 0.000 42.091 42.059 0.053 0.000 0.961 336 L HN 0.000 nan 8.230 nan 0.000 0.502