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 1jlx_1_B DATA FIRST_RESID 1 DATA SEQUENCE AGLPVIMCLK SNNHQKYLRY QSDNIQQYGL LQFSADKILD PLAQFEVEPS DATA SEQUENCE KTYDGLVHIK SRYTNKYLVR WSPNHYWITA SANEPDENKS NWACTLFKPL DATA SEQUENCE YVEEGNMKKV RLLHVQLGHY TQNYTVGGSF VSYLFAESSQ IDTGSKDVFH DATA SEQUENCE VIDWKSIFQF PKGYVTFKGN NGKYLGVITI NQLPCLQFGY DNLNDPKVAH DATA SEQUENCE QMFVTSNGTI CIKSNYMNKF WRLSTDDWIL VDGNDPRETN EAAALFRSDV DATA SEQUENCE HDFNVISLLN MQKTWFIKRF TSGKPGFINC MNAATQNVDE TAILEIIEL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.713 177.584 0.214 0.000 1.274 1 A CA 0.000 52.127 52.037 0.150 0.000 0.836 1 A CB 0.000 19.084 19.000 0.139 0.000 0.831 2 G N -0.667 108.228 108.800 0.159 0.000 2.225 2 G HA2 -0.214 3.746 3.960 0.000 0.000 0.254 2 G HA3 -0.214 3.746 3.960 0.000 0.000 0.254 2 G C 0.275 175.282 174.900 0.179 0.000 0.988 2 G CA 0.479 45.660 45.100 0.135 0.000 0.625 2 G HN 0.900 nan 8.290 nan 0.000 0.527 3 L N 2.441 123.797 121.223 0.221 0.000 2.399 3 L HA 0.459 4.799 4.340 0.000 0.000 0.266 3 L C -1.122 175.841 176.870 0.155 0.000 1.114 3 L CA -1.940 53.024 54.840 0.207 0.000 0.804 3 L CB 0.658 42.829 42.059 0.187 0.000 1.146 3 L HN 0.026 nan 8.230 nan 0.000 0.451 4 P HA 0.057 nan 4.420 nan 0.000 0.274 4 P C 0.797 178.184 177.300 0.145 0.000 1.231 4 P CA -0.421 62.765 63.100 0.144 0.000 0.790 4 P CB 1.283 33.081 31.700 0.163 0.000 0.951 5 V N 2.037 122.031 119.914 0.134 0.000 2.392 5 V HA -0.160 3.960 4.120 0.000 0.000 0.249 5 V C 1.352 177.529 176.094 0.139 0.000 1.059 5 V CA 1.650 64.027 62.300 0.128 0.000 1.051 5 V CB -0.619 31.271 31.823 0.112 0.000 0.658 5 V HN 0.461 nan 8.190 nan 0.000 0.455 6 I N 0.663 121.337 120.570 0.173 0.000 2.466 6 I HA 0.501 4.671 4.170 0.000 0.000 0.289 6 I C -0.416 175.839 176.117 0.230 0.000 1.026 6 I CA -0.236 61.172 61.300 0.181 0.000 1.078 6 I CB 1.705 39.847 38.000 0.238 0.000 1.249 6 I HN 0.214 nan 8.210 nan 0.000 0.429 7 M N 4.731 124.449 119.600 0.197 0.000 2.716 7 M HA 0.763 5.244 4.480 0.000 0.000 0.278 7 M C -1.832 174.610 176.300 0.237 0.000 1.281 7 M CA -0.483 54.959 55.300 0.237 0.000 0.814 7 M CB 2.568 35.297 32.600 0.216 0.000 1.719 7 M HN 0.477 nan 8.290 nan 0.000 0.457 8 C N 1.420 120.887 119.300 0.279 0.000 2.563 8 C HA 0.766 5.227 4.460 0.000 0.000 0.314 8 C C -0.590 174.618 174.990 0.365 0.000 1.199 8 C CA -0.733 58.478 59.018 0.322 0.000 1.564 8 C CB 1.644 29.552 27.740 0.280 0.000 2.173 8 C HN 0.788 nan 8.230 nan 0.000 0.485 9 L N 2.901 124.314 121.223 0.318 0.000 2.305 9 L HA 0.510 4.851 4.340 0.000 0.000 0.284 9 L C 0.026 177.069 176.870 0.288 0.000 1.013 9 L CA -0.152 54.816 54.840 0.213 0.000 0.819 9 L CB 0.994 42.997 42.059 -0.094 0.000 1.227 9 L HN 0.597 nan 8.230 nan 0.000 0.417 10 K N 2.104 122.638 120.400 0.224 0.000 2.206 10 K HA 0.309 4.629 4.320 0.000 0.000 0.264 10 K C -0.349 176.401 176.600 0.251 0.000 0.967 10 K CA -0.371 55.918 56.287 0.003 0.000 0.844 10 K CB 1.776 34.120 32.500 -0.261 0.000 1.099 10 K HN 0.473 nan 8.250 nan 0.000 0.441 11 S N 2.827 118.625 115.700 0.165 0.000 2.455 11 S HA -0.004 4.466 4.470 0.000 0.000 0.278 11 S C 1.012 175.687 174.600 0.124 0.000 1.216 11 S CA -0.142 58.065 58.200 0.011 0.000 1.055 11 S CB 0.325 63.347 63.200 -0.295 0.000 0.939 11 S HN 0.811 nan 8.310 nan 0.000 0.494 12 N N 5.054 123.811 118.700 0.095 0.000 2.104 12 N HA -0.212 4.528 4.740 0.000 0.000 0.190 12 N C 1.766 177.315 175.510 0.066 0.000 1.024 12 N CA 1.964 55.098 53.050 0.141 0.000 0.853 12 N CB -0.287 38.174 38.487 -0.042 0.000 1.008 12 N HN 0.783 nan 8.380 nan 0.000 0.424 13 N N -0.060 118.628 118.700 -0.020 0.000 2.036 13 N HA -0.247 4.493 4.740 0.000 0.000 0.195 13 N C 0.957 176.511 175.510 0.074 0.000 1.037 13 N CA 2.155 55.183 53.050 -0.038 0.000 0.855 13 N CB -0.138 38.250 38.487 -0.164 0.000 1.033 13 N HN 0.588 nan 8.380 nan 0.000 0.423 14 H N -2.559 116.472 119.070 -0.065 0.000 3.007 14 H HA 0.356 4.912 4.556 0.000 0.000 0.251 14 H C -0.252 175.064 175.328 -0.020 0.000 1.188 14 H CA -0.158 55.870 56.048 -0.033 0.000 1.017 14 H CB -0.592 29.156 29.762 -0.023 0.000 1.805 14 H HN 0.066 nan 8.280 nan 0.000 0.659 15 Q N 0.646 120.484 119.800 0.063 0.000 2.481 15 Q HA -0.165 4.175 4.340 0.000 0.000 0.272 15 Q C -0.616 175.246 176.000 -0.229 0.000 1.157 15 Q CA 0.915 56.664 55.803 -0.091 0.000 0.935 15 Q CB -0.872 27.823 28.738 -0.072 0.000 1.338 15 Q HN 0.474 nan 8.270 nan 0.000 0.494 16 K N -0.391 119.825 120.400 -0.307 0.000 2.221 16 K HA 0.509 4.829 4.320 0.000 0.000 0.243 16 K C -0.356 176.287 176.600 0.072 0.000 0.968 16 K CA -0.676 55.513 56.287 -0.163 0.000 0.846 16 K CB 0.783 33.101 32.500 -0.303 0.000 1.141 16 K HN 0.003 nan 8.250 nan 0.000 0.434 17 Y N 0.339 120.757 120.300 0.197 0.000 2.335 17 Y HA 0.239 4.789 4.550 0.000 0.000 0.323 17 Y C 0.532 176.498 175.900 0.110 0.000 1.224 17 Y CA -0.877 57.354 58.100 0.219 0.000 1.241 17 Y CB 0.764 39.302 38.460 0.130 0.000 1.235 17 Y HN 0.319 nan 8.280 nan 0.000 0.492 18 L N 4.968 126.230 121.223 0.066 0.000 2.462 18 L HA 0.276 4.616 4.340 0.000 0.000 0.272 18 L C -0.114 176.762 176.870 0.011 0.000 1.166 18 L CA 0.147 54.728 54.840 -0.431 0.000 0.880 18 L CB -0.245 41.359 42.059 -0.758 0.000 1.142 18 L HN 0.811 nan 8.230 nan 0.000 0.473 19 R N 3.540 124.018 120.500 -0.036 0.000 2.740 19 R HA 0.355 4.696 4.340 0.000 0.000 0.273 19 R C -1.372 174.985 176.300 0.095 0.000 0.998 19 R CA -0.963 55.186 56.100 0.082 0.000 0.900 19 R CB 0.629 30.937 30.300 0.014 0.000 1.223 19 R HN 0.476 nan 8.270 nan 0.000 0.466 20 Y N 1.861 122.157 120.300 -0.006 0.000 2.526 20 Y HA 0.026 4.576 4.550 0.000 0.000 0.330 20 Y C -0.056 175.808 175.900 -0.060 0.000 1.156 20 Y CA 0.398 58.489 58.100 -0.016 0.000 1.419 20 Y CB 0.959 39.412 38.460 -0.011 0.000 1.250 20 Y HN 0.698 nan 8.280 nan 0.000 0.540 21 Q N 3.792 123.377 119.800 -0.357 0.000 2.323 21 Q HA 0.174 4.514 4.340 0.000 0.000 0.257 21 Q C 0.186 176.010 176.000 -0.293 0.000 1.022 21 Q CA 0.464 56.129 55.803 -0.229 0.000 0.919 21 Q CB 0.721 29.372 28.738 -0.145 0.000 1.220 21 Q HN 0.714 nan 8.270 nan 0.000 0.427 22 S N 1.318 117.058 115.700 0.066 0.000 2.524 22 S HA 0.182 4.653 4.470 0.000 0.000 0.215 22 S C 0.002 174.823 174.600 0.368 0.000 0.986 22 S CA -0.398 57.989 58.200 0.311 0.000 0.911 22 S CB 0.203 63.590 63.200 0.312 0.000 0.805 22 S HN 0.550 nan 8.310 nan 0.000 0.501 23 D N 3.053 123.582 120.400 0.214 0.000 2.382 23 D HA 0.191 4.831 4.640 0.000 0.000 0.240 23 D C -0.262 176.172 176.300 0.222 0.000 1.146 23 D CA 0.195 54.296 54.000 0.169 0.000 0.897 23 D CB 0.152 41.005 40.800 0.088 0.000 1.197 23 D HN 0.344 nan 8.370 nan 0.000 0.432 24 N N 0.963 119.731 118.700 0.113 0.000 3.254 24 N HA 0.177 4.917 4.740 0.000 0.000 0.308 24 N C -0.348 175.188 175.510 0.043 0.000 1.281 24 N CA -0.190 52.888 53.050 0.047 0.000 1.212 24 N CB -0.250 38.230 38.487 -0.012 0.000 1.478 24 N HN 0.343 nan 8.380 nan 0.000 0.548 25 I N -3.674 116.942 120.570 0.076 0.000 3.170 25 I HA 0.256 4.427 4.170 0.000 0.000 0.312 25 I C 1.427 177.553 176.117 0.015 0.000 1.085 25 I CA -1.060 60.250 61.300 0.017 0.000 0.999 25 I CB 1.530 39.519 38.000 -0.018 0.000 1.233 25 I HN 0.046 nan 8.210 nan 0.000 0.467 26 Q N 0.851 120.622 119.800 -0.049 0.000 2.152 26 Q HA -0.237 4.103 4.340 0.000 0.000 0.206 26 Q C 1.395 177.379 176.000 -0.026 0.000 0.985 26 Q CA 2.281 58.067 55.803 -0.028 0.000 0.863 26 Q CB 0.010 28.690 28.738 -0.097 0.000 0.904 26 Q HN 0.762 nan 8.270 nan 0.000 0.422 27 Q N -0.292 119.348 119.800 -0.265 0.000 2.466 27 Q HA 0.014 4.355 4.340 0.000 0.000 0.210 27 Q C -0.718 175.134 176.000 -0.247 0.000 0.961 27 Q CA 0.009 55.526 55.803 -0.476 0.000 0.953 27 Q CB -0.250 27.959 28.738 -0.880 0.000 1.011 27 Q HN 0.390 nan 8.270 nan 0.000 0.516 28 Y N 0.287 120.517 120.300 -0.116 0.000 2.810 28 Y HA 0.118 4.668 4.550 0.000 0.000 0.332 28 Y C 1.542 177.368 175.900 -0.123 0.000 1.243 28 Y CA 1.669 59.720 58.100 -0.082 0.000 1.537 28 Y CB 0.113 38.582 38.460 0.015 0.000 1.265 28 Y HN 0.350 nan 8.280 nan 0.000 0.572 29 G N 4.252 112.295 108.800 -1.261 0.000 2.253 29 G HA2 -0.282 3.679 3.960 0.000 0.000 0.251 29 G HA3 -0.282 3.679 3.960 0.000 0.000 0.251 29 G C 0.063 174.575 174.900 -0.647 0.000 0.998 29 G CA 0.160 44.632 45.100 -1.048 0.000 0.621 29 G HN 0.731 nan 8.290 nan 0.000 0.524 30 L N 0.610 121.526 121.223 -0.512 0.000 2.475 30 L HA 0.587 4.927 4.340 0.000 0.000 0.253 30 L C 0.848 177.626 176.870 -0.154 0.000 1.198 30 L CA -0.677 53.961 54.840 -0.337 0.000 0.814 30 L CB 0.687 42.422 42.059 -0.541 0.000 1.134 30 L HN 0.070 nan 8.230 nan 0.000 0.478 31 L N 1.852 123.091 121.223 0.027 0.000 2.280 31 L HA 0.419 4.760 4.340 0.000 0.000 0.287 31 L C -0.306 176.503 176.870 -0.103 0.000 1.023 31 L CA -0.161 54.663 54.840 -0.027 0.000 0.819 31 L CB 1.251 43.261 42.059 -0.081 0.000 1.212 31 L HN 0.571 nan 8.230 nan 0.000 0.420 32 Q N 2.507 122.134 119.800 -0.289 0.000 2.312 32 Q HA 0.413 4.753 4.340 0.000 0.000 0.263 32 Q C -1.159 174.642 176.000 -0.332 0.000 0.995 32 Q CA -0.799 54.683 55.803 -0.535 0.000 0.853 32 Q CB 1.708 29.938 28.738 -0.848 0.000 1.300 32 Q HN 0.465 nan 8.270 nan 0.000 0.448 33 F N 2.761 122.661 119.950 -0.083 0.000 2.652 33 F HA 0.101 4.628 4.527 0.000 0.000 0.352 33 F C 0.901 176.792 175.800 0.152 0.000 1.259 33 F CA 0.077 58.142 58.000 0.107 0.000 1.249 33 F CB 0.373 39.528 39.000 0.258 0.000 1.628 33 F HN 0.539 nan 8.300 nan 0.000 0.654 34 S N -0.256 115.523 115.700 0.131 0.000 2.787 34 S HA 0.468 4.938 4.470 0.000 0.000 0.255 34 S C 0.530 175.165 174.600 0.058 0.000 1.051 34 S CA -0.291 57.952 58.200 0.072 0.000 1.124 34 S CB 0.149 63.348 63.200 -0.003 0.000 1.104 34 S HN 0.311 nan 8.310 nan 0.000 0.623 35 A N 1.945 124.828 122.820 0.105 0.000 2.404 35 A HA 0.398 4.719 4.320 0.000 0.000 0.273 35 A C 0.770 178.462 177.584 0.181 0.000 1.144 35 A CA -0.290 51.816 52.037 0.115 0.000 0.806 35 A CB 0.105 19.181 19.000 0.128 0.000 1.080 35 A HN 0.325 nan 8.150 nan 0.000 0.509 36 D N 1.693 122.158 120.400 0.107 0.000 2.194 36 D HA -0.008 4.632 4.640 0.000 0.000 0.204 36 D C 0.199 176.599 176.300 0.166 0.000 0.964 36 D CA 1.315 55.384 54.000 0.115 0.000 0.846 36 D CB 0.338 41.169 40.800 0.052 0.000 0.962 36 D HN 0.573 nan 8.370 nan 0.000 0.490 37 K N 0.151 120.597 120.400 0.076 0.000 2.328 37 K HA 0.342 4.663 4.320 0.000 0.000 0.246 37 K C 0.680 177.118 176.600 -0.269 0.000 0.955 37 K CA -0.537 55.733 56.287 -0.028 0.000 0.817 37 K CB 2.861 35.343 32.500 -0.028 0.000 1.208 37 K HN -0.212 nan 8.250 nan 0.000 0.432 38 I N 2.164 122.429 120.570 -0.508 0.000 2.614 38 I HA -0.162 4.008 4.170 0.000 0.000 0.258 38 I C 0.870 176.837 176.117 -0.249 0.000 1.189 38 I CA 1.233 62.120 61.300 -0.688 0.000 1.462 38 I CB 0.229 37.897 38.000 -0.553 0.000 1.092 38 I HN 0.577 nan 8.210 nan 0.000 0.442 39 L N 0.200 121.353 121.223 -0.117 0.000 2.551 39 L HA -0.068 4.272 4.340 0.000 0.000 0.228 39 L C 0.791 177.639 176.870 -0.036 0.000 1.153 39 L CA 0.115 54.977 54.840 0.038 0.000 0.851 39 L CB -0.818 41.264 42.059 0.038 0.000 0.959 39 L HN 0.230 nan 8.230 nan 0.000 0.451 40 D N 2.212 122.540 120.400 -0.120 0.000 2.472 40 D HA -0.031 4.610 4.640 0.000 0.000 0.248 40 D C -1.417 174.765 176.300 -0.196 0.000 1.174 40 D CA -1.184 52.740 54.000 -0.126 0.000 0.883 40 D CB 1.379 42.111 40.800 -0.112 0.000 1.149 40 D HN 0.027 nan 8.370 nan 0.000 0.488 41 P HA -0.083 nan 4.420 nan 0.000 0.239 41 P C 0.916 178.020 177.300 -0.327 0.000 1.184 41 P CA 0.129 63.092 63.100 -0.230 0.000 0.760 41 P CB 0.428 32.027 31.700 -0.169 0.000 0.884 42 L N -1.308 119.732 121.223 -0.305 0.000 2.693 42 L HA 0.324 4.665 4.340 0.000 0.000 0.235 42 L C 1.975 178.663 176.870 -0.303 0.000 1.127 42 L CA 0.047 54.699 54.840 -0.313 0.000 0.914 42 L CB -1.148 40.787 42.059 -0.207 0.000 1.193 42 L HN -0.109 nan 8.230 nan 0.000 0.502 43 A N -1.166 121.464 122.820 -0.317 0.000 2.379 43 A HA 0.265 4.586 4.320 0.000 0.000 0.236 43 A C 0.551 177.906 177.584 -0.382 0.000 1.272 43 A CA -0.099 51.798 52.037 -0.233 0.000 0.886 43 A CB -0.204 18.731 19.000 -0.109 0.000 0.962 43 A HN 0.280 nan 8.150 nan 0.000 0.504 44 Q N -0.863 118.517 119.800 -0.700 0.000 2.245 44 Q HA 0.717 5.057 4.340 0.000 0.000 0.256 44 Q C -1.245 174.214 176.000 -0.901 0.000 0.942 44 Q CA 0.146 55.532 55.803 -0.694 0.000 0.896 44 Q CB 1.455 29.662 28.738 -0.886 0.000 1.272 44 Q HN 0.379 nan 8.270 nan 0.000 0.442 45 F N -0.255 119.597 119.950 -0.163 0.000 2.576 45 F HA 0.433 4.961 4.527 0.000 0.000 0.313 45 F C 0.031 175.792 175.800 -0.066 0.000 1.078 45 F CA -0.943 56.993 58.000 -0.107 0.000 0.921 45 F CB 2.000 40.944 39.000 -0.094 0.000 1.232 45 F HN 0.415 nan 8.300 nan 0.000 0.459 46 E N 1.324 121.576 120.200 0.087 0.000 2.195 46 E HA 0.701 5.051 4.350 0.000 0.000 0.271 46 E C -1.777 174.887 176.600 0.107 0.000 0.923 46 E CA -0.716 55.727 56.400 0.072 0.000 0.790 46 E CB 1.972 31.678 29.700 0.011 0.000 1.155 46 E HN 0.441 nan 8.360 nan 0.000 0.402 47 V N 3.553 123.541 119.914 0.122 0.000 2.435 47 V HA 0.343 4.463 4.120 0.000 0.000 0.290 47 V C -0.520 175.670 176.094 0.160 0.000 1.030 47 V CA -0.595 61.791 62.300 0.144 0.000 0.881 47 V CB 1.558 33.461 31.823 0.134 0.000 0.983 47 V HN 0.724 nan 8.190 nan 0.000 0.445 48 E N 5.989 126.321 120.200 0.219 0.000 2.185 48 E HA 0.372 4.723 4.350 0.000 0.000 0.261 48 E C -2.658 174.090 176.600 0.248 0.000 0.879 48 E CA -1.870 54.672 56.400 0.237 0.000 0.756 48 E CB 2.638 32.526 29.700 0.313 0.000 1.152 48 E HN 0.483 nan 8.360 nan 0.000 0.416 49 P HA -0.059 nan 4.420 nan 0.000 0.271 49 P C -0.012 177.400 177.300 0.187 0.000 1.218 49 P CA -0.164 63.027 63.100 0.152 0.000 0.780 49 P CB 1.140 32.907 31.700 0.113 0.000 0.901 50 S N 1.714 117.495 115.700 0.134 0.000 2.563 50 S HA -0.012 4.459 4.470 0.000 0.000 0.284 50 S C 1.295 175.956 174.600 0.102 0.000 1.331 50 S CA 0.132 58.416 58.200 0.140 0.000 1.047 50 S CB 0.196 63.440 63.200 0.074 0.000 0.859 50 S HN 0.272 nan 8.310 nan 0.000 0.514 51 K N 1.454 121.903 120.400 0.082 0.000 2.044 51 K HA 0.024 4.344 4.320 0.000 0.000 0.204 51 K C 2.307 178.859 176.600 -0.080 0.000 1.049 51 K CA 1.852 58.139 56.287 0.002 0.000 0.945 51 K CB -0.448 32.042 32.500 -0.017 0.000 0.724 51 K HN 0.855 nan 8.250 nan 0.000 0.440 52 T N -2.651 111.779 114.554 -0.207 0.000 3.034 52 T HA 0.079 4.430 4.350 0.000 0.000 0.248 52 T C 0.132 174.587 174.700 -0.408 0.000 1.040 52 T CA -0.033 61.835 62.100 -0.386 0.000 1.107 52 T CB -0.127 68.353 68.868 -0.647 0.000 0.932 52 T HN -0.110 nan 8.240 nan 0.000 0.474 53 Y N 2.898 123.193 120.300 -0.007 0.000 2.404 53 Y HA 0.522 5.072 4.550 0.000 0.000 0.344 53 Y C 0.320 176.213 175.900 -0.011 0.000 0.970 53 Y CA -2.425 55.663 58.100 -0.020 0.000 1.180 53 Y CB 0.250 38.682 38.460 -0.046 0.000 1.138 53 Y HN 0.118 nan 8.280 nan 0.000 0.510 54 D N 1.930 122.414 120.400 0.139 0.000 2.455 54 D HA 0.192 4.833 4.640 0.000 0.000 0.241 54 D C 1.283 177.637 176.300 0.090 0.000 1.138 54 D CA 1.699 55.753 54.000 0.090 0.000 0.877 54 D CB 1.029 41.870 40.800 0.069 0.000 1.187 54 D HN 0.892 nan 8.370 nan 0.000 0.451 55 G N 2.645 111.492 108.800 0.079 0.000 2.205 55 G HA2 -0.236 3.724 3.960 0.000 0.000 0.261 55 G HA3 -0.236 3.724 3.960 0.000 0.000 0.261 55 G C 0.476 175.410 174.900 0.057 0.000 0.980 55 G CA 0.528 45.672 45.100 0.072 0.000 0.632 55 G HN 0.490 nan 8.290 nan 0.000 0.533 56 L N -0.046 121.210 121.223 0.055 0.000 2.375 56 L HA 0.854 5.194 4.340 0.000 0.000 0.268 56 L C 0.268 177.140 176.870 0.004 0.000 1.058 56 L CA -1.164 53.682 54.840 0.011 0.000 0.803 56 L CB 1.860 43.916 42.059 -0.005 0.000 1.212 56 L HN -0.016 nan 8.230 nan 0.000 0.451 57 V N 0.219 120.116 119.914 -0.029 0.000 3.049 57 V HA 0.466 4.586 4.120 0.000 0.000 0.309 57 V C -0.926 175.150 176.094 -0.030 0.000 1.148 57 V CA -0.648 61.661 62.300 0.015 0.000 0.990 57 V CB 2.685 34.563 31.823 0.091 0.000 1.039 57 V HN 0.625 nan 8.190 nan 0.000 0.430 58 H N 3.859 123.060 119.070 0.218 0.000 2.529 58 H HA 0.673 5.229 4.556 0.000 0.000 0.348 58 H C -0.994 174.520 175.328 0.309 0.000 1.152 58 H CA -0.374 55.858 56.048 0.307 0.000 1.202 58 H CB 2.260 32.195 29.762 0.287 0.000 1.562 58 H HN 0.405 nan 8.280 nan 0.000 0.515 59 I N 2.389 123.223 120.570 0.439 0.000 2.582 59 I HA 0.297 4.468 4.170 0.000 0.000 0.292 59 I C -0.501 175.726 176.117 0.184 0.000 1.066 59 I CA -0.834 60.591 61.300 0.209 0.000 1.053 59 I CB 2.347 40.320 38.000 -0.046 0.000 1.241 59 I HN 0.439 nan 8.210 nan 0.000 0.421 60 K N 2.608 123.033 120.400 0.042 0.000 2.443 60 K HA 0.599 4.919 4.320 0.000 0.000 0.251 60 K C -0.759 175.864 176.600 0.040 0.000 0.972 60 K CA -0.748 55.481 56.287 -0.096 0.000 0.833 60 K CB 2.174 34.335 32.500 -0.565 0.000 1.317 60 K HN 0.433 nan 8.250 nan 0.000 0.441 61 S N 0.832 116.536 115.700 0.006 0.000 2.528 61 S HA 0.091 4.561 4.470 0.000 0.000 0.277 61 S C 0.950 175.384 174.600 -0.276 0.000 1.297 61 S CA -0.561 57.528 58.200 -0.186 0.000 1.052 61 S CB 0.544 63.685 63.200 -0.097 0.000 0.917 61 S HN 0.648 nan 8.310 nan 0.000 0.492 62 R N 2.910 123.185 120.500 -0.376 0.000 2.096 62 R HA -0.117 4.223 4.340 0.000 0.000 0.235 62 R C 1.673 177.860 176.300 -0.188 0.000 1.127 62 R CA 1.603 57.547 56.100 -0.260 0.000 0.968 62 R CB -1.161 28.962 30.300 -0.295 0.000 0.861 62 R HN 0.894 nan 8.270 nan 0.000 0.440 63 Y N 1.844 121.918 120.300 -0.376 0.000 2.089 63 Y HA -0.254 4.296 4.550 0.000 0.000 0.282 63 Y C 2.469 178.183 175.900 -0.310 0.000 1.139 63 Y CA 2.326 60.218 58.100 -0.347 0.000 1.123 63 Y CB -0.786 37.406 38.460 -0.446 0.000 0.980 63 Y HN 0.185 nan 8.280 nan 0.000 0.493 64 T N -2.515 111.677 114.554 -0.604 0.000 3.043 64 T HA -0.049 4.302 4.350 0.000 0.000 0.263 64 T C 1.277 175.797 174.700 -0.301 0.000 1.094 64 T CA 0.702 62.466 62.100 -0.559 0.000 1.127 64 T CB -0.581 68.038 68.868 -0.415 0.000 0.905 64 T HN 0.631 nan 8.240 nan 0.000 0.490 65 N N 0.288 118.836 118.700 -0.253 0.000 2.776 65 N HA -0.168 4.572 4.740 0.000 0.000 0.250 65 N C -1.019 174.356 175.510 -0.226 0.000 1.112 65 N CA 0.432 53.351 53.050 -0.219 0.000 0.733 65 N CB -0.738 37.648 38.487 -0.168 0.000 1.097 65 N HN 0.529 nan 8.380 nan 0.000 0.558 66 K N 0.382 120.675 120.400 -0.178 0.000 2.259 66 K HA 0.375 4.695 4.320 0.000 0.000 0.249 66 K C -0.781 175.777 176.600 -0.070 0.000 0.942 66 K CA -0.513 55.730 56.287 -0.072 0.000 0.816 66 K CB 0.900 33.436 32.500 0.059 0.000 1.155 66 K HN 0.065 nan 8.250 nan 0.000 0.428 67 Y N 1.777 122.146 120.300 0.116 0.000 2.411 67 Y HA 0.086 4.636 4.550 0.000 0.000 0.333 67 Y C 0.525 176.556 175.900 0.218 0.000 1.186 67 Y CA -0.456 57.742 58.100 0.163 0.000 1.381 67 Y CB 0.386 38.932 38.460 0.143 0.000 1.273 67 Y HN 0.170 nan 8.280 nan 0.000 0.546 68 L N 4.000 125.463 121.223 0.401 0.000 2.455 68 L HA 0.317 4.657 4.340 0.000 0.000 0.272 68 L C 0.009 177.175 176.870 0.494 0.000 1.174 68 L CA -0.051 55.020 54.840 0.386 0.000 0.869 68 L CB 0.191 42.405 42.059 0.259 0.000 1.130 68 L HN 0.475 nan 8.230 nan 0.000 0.474 69 V N 4.548 124.719 119.914 0.427 0.000 3.216 69 V HA 0.407 4.527 4.120 0.000 0.000 0.302 69 V C -0.288 176.062 176.094 0.427 0.000 1.286 69 V CA -0.828 61.703 62.300 0.386 0.000 1.048 69 V CB 2.829 34.827 31.823 0.292 0.000 1.081 69 V HN 0.775 nan 8.190 nan 0.000 0.442 70 R N 1.733 122.505 120.500 0.453 0.000 2.643 70 R HA 0.047 4.387 4.340 0.000 0.000 0.270 70 R C 0.479 177.171 176.300 0.654 0.000 1.061 70 R CA 0.227 56.626 56.100 0.498 0.000 1.107 70 R CB 0.368 30.955 30.300 0.479 0.000 0.999 70 R HN 0.827 nan 8.270 nan 0.000 0.460 71 W N 1.717 123.249 121.300 0.386 0.000 2.342 71 W HA -0.145 4.515 4.660 0.000 0.000 0.297 71 W C 0.672 177.379 176.519 0.314 0.000 1.213 71 W CA 1.515 59.049 57.345 0.314 0.000 1.251 71 W CB -0.040 29.547 29.460 0.213 0.000 1.136 71 W HN 0.622 nan 8.180 nan 0.000 0.526 72 S N -3.989 111.965 115.700 0.424 0.000 2.661 72 S HA 0.321 4.791 4.470 0.000 0.000 0.268 72 S C -2.362 171.904 174.600 -0.557 0.000 1.162 72 S CA -0.880 57.230 58.200 -0.150 0.000 0.817 72 S CB 1.750 64.925 63.200 -0.042 0.000 1.141 72 S HN -0.266 nan 8.310 nan 0.000 0.477 73 P HA 0.128 nan 4.420 nan 0.000 0.226 73 P C 0.364 177.421 177.300 -0.405 0.000 1.153 73 P CA 0.872 63.351 63.100 -1.035 0.000 0.777 73 P CB -0.157 30.876 31.700 -1.111 0.000 0.794 74 N N -1.960 116.516 118.700 -0.373 0.000 2.236 74 N HA 0.050 4.790 4.740 0.000 0.000 0.196 74 N C -0.101 175.101 175.510 -0.514 0.000 1.114 74 N CA 0.246 53.047 53.050 -0.414 0.000 0.859 74 N CB -0.011 38.179 38.487 -0.495 0.000 0.982 74 N HN 0.359 nan 8.380 nan 0.000 0.493 75 H N -1.532 117.532 119.070 -0.010 0.000 2.679 75 H HA 0.292 4.848 4.556 0.000 0.000 0.367 75 H C -0.188 175.233 175.328 0.154 0.000 1.162 75 H CA -0.625 55.473 56.048 0.083 0.000 1.181 75 H CB 1.156 31.201 29.762 0.473 0.000 1.693 75 H HN -0.111 nan 8.280 nan 0.000 0.538 76 Y N -0.789 119.440 120.300 -0.119 0.000 2.458 76 Y HA 0.105 4.655 4.550 0.000 0.000 0.256 76 Y C -0.067 175.625 175.900 -0.347 0.000 1.159 76 Y CA -1.283 56.501 58.100 -0.527 0.000 1.261 76 Y CB -0.455 37.268 38.460 -1.228 0.000 1.119 76 Y HN 0.546 nan 8.280 nan 0.000 0.524 77 W N 1.535 123.021 121.300 0.309 0.000 2.210 77 W HA 0.237 4.897 4.660 0.000 0.000 0.330 77 W C -0.010 176.596 176.519 0.145 0.000 1.334 77 W CA -0.268 57.234 57.345 0.261 0.000 1.227 77 W CB 0.481 29.945 29.460 0.007 0.000 1.178 77 W HN -0.273 nan 8.180 nan 0.000 0.560 78 I N 3.061 123.867 120.570 0.393 0.000 2.336 78 I HA 0.206 4.376 4.170 0.000 0.000 0.292 78 I C 0.286 176.505 176.117 0.171 0.000 0.991 78 I CA -0.424 61.059 61.300 0.305 0.000 1.227 78 I CB 0.904 39.106 38.000 0.337 0.000 1.366 78 I HN 0.249 nan 8.210 nan 0.000 0.466 79 T N 4.922 119.601 114.554 0.208 0.000 2.856 79 T HA 0.666 5.016 4.350 0.000 0.000 0.283 79 T C -0.145 174.698 174.700 0.238 0.000 1.008 79 T CA -0.505 61.685 62.100 0.150 0.000 0.997 79 T CB 1.212 70.224 68.868 0.240 0.000 0.992 79 T HN 0.674 nan 8.240 nan 0.000 0.454 80 A N 3.314 126.270 122.820 0.227 0.000 3.015 80 A HA 0.559 4.879 4.320 0.000 0.000 0.293 80 A C 0.821 178.583 177.584 0.297 0.000 1.572 80 A CA -0.382 51.835 52.037 0.299 0.000 1.274 80 A CB -0.468 18.770 19.000 0.398 0.000 1.156 80 A HN 0.752 nan 8.150 nan 0.000 0.562 81 S N -0.045 115.822 115.700 0.278 0.000 2.820 81 S HA 0.313 4.784 4.470 0.000 0.000 0.265 81 S C 0.768 175.510 174.600 0.238 0.000 1.043 81 S CA 0.296 58.650 58.200 0.257 0.000 1.245 81 S CB 0.270 63.642 63.200 0.287 0.000 1.187 81 S HN 0.994 nan 8.310 nan 0.000 0.673 82 A N 2.342 125.321 122.820 0.265 0.000 2.477 82 A HA 0.370 4.690 4.320 0.000 0.000 0.246 82 A C 1.037 178.772 177.584 0.252 0.000 1.078 82 A CA -0.205 51.971 52.037 0.232 0.000 0.770 82 A CB 0.103 19.238 19.000 0.224 0.000 1.011 82 A HN 0.268 nan 8.150 nan 0.000 0.494 83 N N 0.792 119.591 118.700 0.166 0.000 2.216 83 N HA -0.051 4.689 4.740 0.000 0.000 0.183 83 N C 0.341 175.957 175.510 0.177 0.000 1.017 83 N CA 1.483 54.623 53.050 0.150 0.000 0.861 83 N CB 0.117 38.656 38.487 0.086 0.000 0.986 83 N HN 0.912 nan 8.380 nan 0.000 0.428 84 E N -0.109 120.128 120.200 0.062 0.000 2.429 84 E HA 0.425 4.775 4.350 0.000 0.000 0.276 84 E C -2.989 173.341 176.600 -0.450 0.000 0.953 84 E CA -1.943 54.374 56.400 -0.139 0.000 0.787 84 E CB 2.109 31.743 29.700 -0.110 0.000 1.307 84 E HN -0.148 nan 8.360 nan 0.000 0.458 85 P HA 0.187 nan 4.420 nan 0.000 0.276 85 P C -0.937 176.122 177.300 -0.402 0.000 1.244 85 P CA -0.036 62.537 63.100 -0.879 0.000 0.801 85 P CB 0.816 31.596 31.700 -1.533 0.000 1.006 86 D N 0.909 121.198 120.400 -0.185 0.000 2.620 86 D HA 0.110 4.750 4.640 0.000 0.000 0.252 86 D C 0.234 176.564 176.300 0.050 0.000 1.207 86 D CA -0.260 53.688 54.000 -0.087 0.000 0.884 86 D CB 1.259 41.979 40.800 -0.132 0.000 1.262 86 D HN 0.243 nan 8.370 nan 0.000 0.552 87 E N 1.764 122.004 120.200 0.067 0.000 2.463 87 E HA -0.005 4.346 4.350 0.000 0.000 0.193 87 E C 0.270 176.950 176.600 0.133 0.000 1.041 87 E CA -0.245 56.245 56.400 0.151 0.000 0.879 87 E CB 0.424 30.215 29.700 0.153 0.000 0.997 87 E HN 0.233 nan 8.360 nan 0.000 0.478 88 N N 2.305 121.022 118.700 0.029 0.000 2.399 88 N HA -0.008 4.733 4.740 0.000 0.000 0.259 88 N C 0.568 176.053 175.510 -0.043 0.000 1.160 88 N CA 0.208 53.262 53.050 0.006 0.000 0.946 88 N CB 0.656 39.123 38.487 -0.033 0.000 1.156 88 N HN -0.023 nan 8.380 nan 0.000 0.489 89 K N 1.356 121.724 120.400 -0.053 0.000 2.360 89 K HA -0.032 4.288 4.320 0.000 0.000 0.201 89 K C 1.234 177.772 176.600 -0.104 0.000 1.046 89 K CA 0.922 57.130 56.287 -0.133 0.000 0.945 89 K CB 0.272 32.651 32.500 -0.202 0.000 0.750 89 K HN 0.451 nan 8.250 nan 0.000 0.464 90 S N 0.817 116.479 115.700 -0.062 0.000 2.439 90 S HA -0.067 4.404 4.470 0.000 0.000 0.224 90 S C 0.747 175.340 174.600 -0.013 0.000 1.029 90 S CA -0.028 58.151 58.200 -0.035 0.000 0.946 90 S CB -0.198 62.992 63.200 -0.018 0.000 0.797 90 S HN 0.319 nan 8.310 nan 0.000 0.504 91 N N 1.906 120.579 118.700 -0.045 0.000 2.497 91 N HA -0.007 4.733 4.740 0.000 0.000 0.268 91 N C 1.015 176.478 175.510 -0.079 0.000 1.171 91 N CA -0.374 52.629 53.050 -0.078 0.000 0.948 91 N CB 0.272 38.654 38.487 -0.175 0.000 1.069 91 N HN 0.459 nan 8.380 nan 0.000 0.460 92 W N 2.865 124.174 121.300 0.016 0.000 2.364 92 W HA -0.097 4.563 4.660 0.000 0.000 0.281 92 W C 0.436 177.001 176.519 0.078 0.000 1.219 92 W CA 0.765 58.133 57.345 0.039 0.000 1.220 92 W CB -0.904 28.582 29.460 0.042 0.000 1.127 92 W HN 0.543 nan 8.180 nan 0.000 0.556 93 A N 0.841 123.163 122.820 -0.829 0.000 2.302 93 A HA 0.143 4.463 4.320 0.000 0.000 0.219 93 A C 0.819 178.222 177.584 -0.302 0.000 1.243 93 A CA 0.176 51.771 52.037 -0.735 0.000 0.856 93 A CB -1.223 17.060 19.000 -1.194 0.000 0.893 93 A HN 0.289 nan 8.150 nan 0.000 0.491 94 C N 1.574 120.746 119.300 -0.214 0.000 2.538 94 C HA 0.238 4.699 4.460 0.000 0.000 0.408 94 C C 2.065 176.952 174.990 -0.172 0.000 1.421 94 C CA 1.116 60.028 59.018 -0.177 0.000 1.642 94 C CB -0.492 27.124 27.740 -0.207 0.000 2.553 94 C HN 0.661 nan 8.230 nan 0.000 0.604 95 T N 3.891 118.405 114.554 -0.067 0.000 3.069 95 T HA 0.226 4.576 4.350 0.000 0.000 0.252 95 T C 0.322 175.007 174.700 -0.026 0.000 1.053 95 T CA -0.149 61.989 62.100 0.063 0.000 0.964 95 T CB -0.273 68.750 68.868 0.258 0.000 1.005 95 T HN 0.623 nan 8.240 nan 0.000 0.532 96 L N 1.725 122.776 121.223 -0.287 0.000 2.416 96 L HA 0.475 4.816 4.340 0.000 0.000 0.272 96 L C -0.509 176.055 176.870 -0.510 0.000 1.161 96 L CA -0.413 54.204 54.840 -0.373 0.000 0.845 96 L CB 0.270 42.130 42.059 -0.333 0.000 1.119 96 L HN 0.148 nan 8.230 nan 0.000 0.464 97 F N 1.743 121.562 119.950 -0.218 0.000 2.588 97 F HA 0.478 5.005 4.527 0.000 0.000 0.314 97 F C -0.033 175.691 175.800 -0.127 0.000 1.069 97 F CA -0.831 57.078 58.000 -0.150 0.000 0.931 97 F CB 2.013 40.976 39.000 -0.062 0.000 1.260 97 F HN 0.265 nan 8.300 nan 0.000 0.465 98 K N 4.519 124.967 120.400 0.080 0.000 2.450 98 K HA 0.453 4.773 4.320 0.000 0.000 0.257 98 K C -2.946 173.657 176.600 0.006 0.000 0.953 98 K CA -2.077 54.214 56.287 0.006 0.000 0.844 98 K CB 1.677 34.140 32.500 -0.062 0.000 1.103 98 K HN 0.153 nan 8.250 nan 0.000 0.429 99 P HA 0.175 nan 4.420 nan 0.000 0.281 99 P C -1.097 176.027 177.300 -0.293 0.000 1.252 99 P CA -0.373 62.625 63.100 -0.171 0.000 0.778 99 P CB 0.916 32.489 31.700 -0.211 0.000 0.895 100 L N 4.600 125.649 121.223 -0.290 0.000 2.342 100 L HA 0.391 4.731 4.340 0.000 0.000 0.276 100 L C -0.084 176.603 176.870 -0.305 0.000 0.997 100 L CA -0.975 53.740 54.840 -0.208 0.000 0.838 100 L CB 0.773 42.830 42.059 -0.005 0.000 1.224 100 L HN 0.288 nan 8.230 nan 0.000 0.416 101 Y N 2.204 122.532 120.300 0.048 0.000 2.377 101 Y HA 0.092 4.642 4.550 0.000 0.000 0.330 101 Y C 1.328 177.235 175.900 0.012 0.000 1.108 101 Y CA -0.336 57.782 58.100 0.030 0.000 1.308 101 Y CB 0.929 39.408 38.460 0.032 0.000 1.216 101 Y HN 0.337 nan 8.280 nan 0.000 0.518 102 V N 1.862 121.841 119.914 0.110 0.000 2.307 102 V HA -0.188 3.932 4.120 0.000 0.000 0.245 102 V C 0.383 176.511 176.094 0.057 0.000 1.045 102 V CA 1.548 63.870 62.300 0.038 0.000 1.024 102 V CB -0.396 31.420 31.823 -0.011 0.000 0.651 102 V HN 0.726 nan 8.190 nan 0.000 0.449 103 E N 0.143 120.395 120.200 0.085 0.000 2.165 103 E HA 0.364 4.715 4.350 0.000 0.000 0.266 103 E C -0.623 176.019 176.600 0.069 0.000 0.889 103 E CA -0.612 55.824 56.400 0.059 0.000 0.756 103 E CB 1.739 31.464 29.700 0.042 0.000 1.131 103 E HN 0.214 nan 8.360 nan 0.000 0.411 104 E N 1.336 121.568 120.200 0.052 0.000 2.480 104 E HA 0.100 4.450 4.350 0.000 0.000 0.258 104 E C 0.978 177.579 176.600 0.001 0.000 0.984 104 E CA 1.672 58.096 56.400 0.039 0.000 0.930 104 E CB 0.253 29.972 29.700 0.032 0.000 0.936 104 E HN 0.716 nan 8.360 nan 0.000 0.466 105 G N 4.104 112.880 108.800 -0.040 0.000 2.299 105 G HA2 -0.328 3.632 3.960 0.000 0.000 0.237 105 G HA3 -0.328 3.632 3.960 0.000 0.000 0.237 105 G C 0.277 175.119 174.900 -0.097 0.000 1.027 105 G CA 0.130 45.189 45.100 -0.069 0.000 0.619 105 G HN 0.688 nan 8.290 nan 0.000 0.513 106 N N 1.268 119.927 118.700 -0.069 0.000 2.415 106 N HA 0.463 5.203 4.740 0.000 0.000 0.246 106 N C 1.381 176.820 175.510 -0.118 0.000 1.078 106 N CA -0.504 52.517 53.050 -0.050 0.000 0.942 106 N CB 0.247 38.744 38.487 0.017 0.000 1.140 106 N HN 0.175 nan 8.380 nan 0.000 0.501 107 M N 2.620 122.106 119.600 -0.190 0.000 2.581 107 M HA 0.079 4.559 4.480 0.000 0.000 0.224 107 M C 0.613 176.962 176.300 0.083 0.000 1.171 107 M CA 0.343 55.449 55.300 -0.324 0.000 0.993 107 M CB -0.224 32.182 32.600 -0.323 0.000 1.685 107 M HN 0.490 nan 8.290 nan 0.000 0.479 108 K N 0.326 120.804 120.400 0.130 0.000 2.348 108 K HA 0.156 4.476 4.320 0.000 0.000 0.194 108 K C 0.481 177.207 176.600 0.211 0.000 1.052 108 K CA 0.306 56.703 56.287 0.183 0.000 1.004 108 K CB 0.960 33.543 32.500 0.137 0.000 0.873 108 K HN 0.153 nan 8.250 nan 0.000 0.523 109 K N 1.672 122.187 120.400 0.192 0.000 2.265 109 K HA 0.363 4.683 4.320 0.000 0.000 0.267 109 K C -1.481 175.186 176.600 0.112 0.000 0.994 109 K CA -0.337 55.997 56.287 0.077 0.000 0.860 109 K CB 1.974 34.492 32.500 0.031 0.000 1.099 109 K HN -0.207 nan 8.250 nan 0.000 0.448 110 V N 3.495 123.422 119.914 0.022 0.000 3.159 110 V HA 0.541 4.661 4.120 0.000 0.000 0.308 110 V C -1.525 174.519 176.094 -0.083 0.000 1.190 110 V CA -0.871 61.404 62.300 -0.042 0.000 1.037 110 V CB 2.422 34.214 31.823 -0.051 0.000 1.060 110 V HN 0.743 nan 8.190 nan 0.000 0.437 111 R N 2.959 123.411 120.500 -0.080 0.000 2.599 111 R HA 0.684 5.024 4.340 0.000 0.000 0.295 111 R C -1.544 174.827 176.300 0.118 0.000 0.963 111 R CA -0.677 55.413 56.100 -0.017 0.000 0.883 111 R CB 1.983 32.296 30.300 0.021 0.000 1.171 111 R HN 0.568 nan 8.270 nan 0.000 0.450 112 L N 4.250 125.628 121.223 0.260 0.000 2.298 112 L HA 0.414 4.755 4.340 0.000 0.000 0.284 112 L C -0.831 176.216 176.870 0.295 0.000 1.013 112 L CA -0.884 54.117 54.840 0.267 0.000 0.824 112 L CB 1.537 43.763 42.059 0.279 0.000 1.221 112 L HN 0.331 nan 8.230 nan 0.000 0.418 113 L N 3.935 125.255 121.223 0.162 0.000 2.275 113 L HA 0.312 4.652 4.340 0.000 0.000 0.288 113 L C 0.167 177.040 176.870 0.005 0.000 1.046 113 L CA -0.084 54.745 54.840 -0.019 0.000 0.805 113 L CB 0.739 42.672 42.059 -0.210 0.000 1.193 113 L HN 0.458 nan 8.230 nan 0.000 0.426 114 H N 5.053 124.023 119.070 -0.168 0.000 3.015 114 H HA 0.094 4.650 4.556 0.000 0.000 0.268 114 H C 0.770 175.851 175.328 -0.411 0.000 1.113 114 H CA 0.066 55.837 56.048 -0.462 0.000 1.479 114 H CB 1.203 30.728 29.762 -0.395 0.000 1.493 114 H HN 0.684 nan 8.280 nan 0.000 0.486 115 V N 4.888 124.430 119.914 -0.620 0.000 2.332 115 V HA -0.288 3.832 4.120 0.000 0.000 0.248 115 V C 2.770 178.650 176.094 -0.357 0.000 1.055 115 V CA 2.076 64.116 62.300 -0.433 0.000 1.038 115 V CB -0.439 31.132 31.823 -0.420 0.000 0.651 115 V HN 0.727 nan 8.190 nan 0.000 0.450 116 Q N -0.488 119.060 119.800 -0.419 0.000 2.016 116 Q HA -0.194 4.146 4.340 0.000 0.000 0.200 116 Q C 2.216 178.139 176.000 -0.128 0.000 0.978 116 Q CA 1.767 57.451 55.803 -0.198 0.000 0.833 116 Q CB -0.258 28.416 28.738 -0.107 0.000 0.895 116 Q HN 0.488 nan 8.270 nan 0.000 0.427 117 L N -0.171 121.026 121.223 -0.042 0.000 2.156 117 L HA 0.071 4.412 4.340 0.000 0.000 0.208 117 L C 1.452 178.064 176.870 -0.430 0.000 1.095 117 L CA 1.889 56.457 54.840 -0.453 0.000 0.770 117 L CB -0.789 40.738 42.059 -0.886 0.000 0.914 117 L HN 0.547 nan 8.230 nan 0.000 0.439 118 G N -0.906 107.751 108.800 -0.238 0.000 2.160 118 G HA2 -0.285 3.675 3.960 0.000 0.000 0.244 118 G HA3 -0.285 3.675 3.960 0.000 0.000 0.244 118 G C 0.262 175.115 174.900 -0.077 0.000 1.022 118 G CA 0.278 45.276 45.100 -0.170 0.000 0.741 118 G HN 0.526 nan 8.290 nan 0.000 0.508 119 H N -1.488 117.397 119.070 -0.307 0.000 2.569 119 H HA 0.517 5.074 4.556 0.000 0.000 0.357 119 H C -0.358 174.799 175.328 -0.285 0.000 1.153 119 H CA -1.026 54.830 56.048 -0.319 0.000 1.193 119 H CB 1.179 30.712 29.762 -0.382 0.000 1.602 119 H HN 0.182 nan 8.280 nan 0.000 0.523 120 Y N 1.182 121.507 120.300 0.043 0.000 2.304 120 Y HA 0.067 4.617 4.550 0.000 0.000 0.327 120 Y C 1.147 177.103 175.900 0.093 0.000 1.209 120 Y CA -0.447 57.685 58.100 0.053 0.000 1.299 120 Y CB 0.910 39.365 38.460 -0.009 0.000 1.249 120 Y HN 0.547 nan 8.280 nan 0.000 0.519 121 T N 0.553 115.319 114.554 0.353 0.000 2.909 121 T HA 0.620 4.970 4.350 0.000 0.000 0.286 121 T C -0.569 174.388 174.700 0.429 0.000 1.002 121 T CA -0.980 61.349 62.100 0.381 0.000 1.074 121 T CB 1.288 70.438 68.868 0.469 0.000 0.984 121 T HN 0.626 nan 8.240 nan 0.000 0.495 122 Q N 0.939 121.014 119.800 0.458 0.000 2.495 122 Q HA 0.337 4.677 4.340 0.000 0.000 0.287 122 Q C -0.800 175.517 176.000 0.529 0.000 1.078 122 Q CA -0.891 55.162 55.803 0.418 0.000 0.793 122 Q CB 2.263 31.211 28.738 0.350 0.000 1.459 122 Q HN 0.849 nan 8.270 nan 0.000 0.422 123 N N 1.210 120.098 118.700 0.313 0.000 2.448 123 N HA 0.094 4.834 4.740 0.000 0.000 0.250 123 N C -1.541 174.114 175.510 0.243 0.000 1.136 123 N CA 0.061 53.219 53.050 0.180 0.000 0.953 123 N CB 0.372 38.609 38.487 -0.416 0.000 1.251 123 N HN 0.422 nan 8.380 nan 0.000 0.502 124 Y N 2.502 122.976 120.300 0.289 0.000 2.361 124 Y HA 0.307 4.857 4.550 0.000 0.000 0.332 124 Y C -0.325 175.737 175.900 0.271 0.000 1.101 124 Y CA -0.198 58.041 58.100 0.231 0.000 1.137 124 Y CB 1.738 40.319 38.460 0.202 0.000 1.207 124 Y HN 0.268 nan 8.280 nan 0.000 0.463 125 T N 5.240 119.592 114.554 -0.337 0.000 2.841 125 T HA 0.334 4.684 4.350 0.000 0.000 0.285 125 T C 0.026 174.598 174.700 -0.213 0.000 0.991 125 T CA -0.548 61.495 62.100 -0.096 0.000 0.966 125 T CB 1.425 70.243 68.868 -0.083 0.000 0.962 125 T HN 0.508 nan 8.240 nan 0.000 0.438 126 V N 1.411 121.397 119.914 0.121 0.000 3.645 126 V HA 0.549 4.669 4.120 0.000 0.000 0.275 126 V C 1.093 177.259 176.094 0.119 0.000 1.356 126 V CA 0.536 62.908 62.300 0.119 0.000 1.051 126 V CB -0.284 31.681 31.823 0.237 0.000 0.828 126 V HN 1.272 nan 8.190 nan 0.000 0.441 127 G N -0.879 108.004 108.800 0.138 0.000 2.570 127 G HA2 0.431 4.392 3.960 0.000 0.000 0.686 127 G HA3 0.431 4.392 3.960 0.000 0.000 0.686 127 G C 0.418 175.402 174.900 0.140 0.000 1.257 127 G CA -0.450 44.715 45.100 0.108 0.000 0.846 127 G HN 1.302 nan 8.290 nan 0.000 0.627 128 G N 0.131 108.986 108.800 0.092 0.000 2.846 128 G HA2 -0.049 3.911 3.960 0.000 0.000 0.317 128 G HA3 -0.049 3.911 3.960 0.000 0.000 0.317 128 G C 1.833 176.765 174.900 0.054 0.000 1.210 128 G CA 2.620 47.764 45.100 0.074 0.000 0.972 128 G HN 2.581 nan 8.290 nan 0.000 0.567 129 S N -0.594 115.120 115.700 0.024 0.000 2.540 129 S HA 0.504 4.974 4.470 0.000 0.000 0.222 129 S C 0.799 175.305 174.600 -0.157 0.000 1.008 129 S CA 0.369 58.518 58.200 -0.085 0.000 0.939 129 S CB 0.354 63.438 63.200 -0.194 0.000 0.865 129 S HN 0.455 nan 8.310 nan 0.000 0.499 130 F N 3.315 123.242 119.950 -0.037 0.000 2.669 130 F HA 0.422 4.949 4.527 0.000 0.000 0.353 130 F C -0.248 175.660 175.800 0.180 0.000 1.192 130 F CA -0.588 57.346 58.000 -0.110 0.000 1.317 130 F CB 0.244 39.120 39.000 -0.205 0.000 1.652 130 F HN -0.040 nan 8.300 nan 0.000 0.608 131 V N 0.374 120.517 119.914 0.381 0.000 2.370 131 V HA 0.262 4.382 4.120 0.000 0.000 0.279 131 V C 0.552 176.732 176.094 0.143 0.000 1.029 131 V CA -0.994 61.447 62.300 0.235 0.000 0.870 131 V CB 1.135 33.029 31.823 0.119 0.000 0.984 131 V HN 0.581 nan 8.190 nan 0.000 0.451 132 S N 2.929 118.715 115.700 0.144 0.000 3.706 132 S HA -0.184 4.286 4.470 0.000 0.000 0.363 132 S C -0.395 174.260 174.600 0.090 0.000 0.999 132 S CA 0.676 58.928 58.200 0.086 0.000 1.143 132 S CB -1.527 61.682 63.200 0.016 0.000 0.902 132 S HN 0.703 nan 8.310 nan 0.000 0.476 133 Y N -0.558 119.971 120.300 0.381 0.000 2.457 133 Y HA 0.633 5.184 4.550 0.000 0.000 0.333 133 Y C 0.324 176.589 175.900 0.610 0.000 1.119 133 Y CA -1.210 57.118 58.100 0.381 0.000 1.143 133 Y CB 0.703 39.274 38.460 0.185 0.000 1.230 133 Y HN 0.280 nan 8.280 nan 0.000 0.469 134 L N 3.580 125.170 121.223 0.611 0.000 2.418 134 L HA 0.240 4.580 4.340 0.000 0.000 0.274 134 L C -1.329 175.945 176.870 0.674 0.000 1.135 134 L CA 0.304 55.480 54.840 0.560 0.000 0.870 134 L CB -0.575 41.636 42.059 0.253 0.000 1.154 134 L HN 0.507 nan 8.230 nan 0.000 0.462 135 F N 4.707 124.865 119.950 0.346 0.000 2.557 135 F HA 0.647 5.175 4.527 0.000 0.000 0.316 135 F C -0.138 175.660 175.800 -0.004 0.000 1.141 135 F CA -0.934 57.081 58.000 0.024 0.000 0.922 135 F CB 1.532 40.281 39.000 -0.419 0.000 1.194 135 F HN 0.522 nan 8.300 nan 0.000 0.443 136 A N 5.884 128.466 122.820 -0.397 0.000 2.922 136 A HA 0.216 4.537 4.320 0.000 0.000 0.298 136 A C 1.264 178.539 177.584 -0.514 0.000 1.588 136 A CA -0.129 51.726 52.037 -0.304 0.000 1.288 136 A CB -0.395 18.388 19.000 -0.362 0.000 1.130 136 A HN 0.947 nan 8.150 nan 0.000 0.557 137 E N 1.528 121.536 120.200 -0.321 0.000 2.007 137 E HA -0.106 4.245 4.350 0.000 0.000 0.194 137 E C 0.814 177.175 176.600 -0.399 0.000 0.999 137 E CA 1.766 58.011 56.400 -0.259 0.000 0.811 137 E CB 0.135 29.828 29.700 -0.012 0.000 0.762 137 E HN 0.834 nan 8.360 nan 0.000 0.450 138 S N -2.095 113.292 115.700 -0.522 0.000 2.694 138 S HA 0.129 4.599 4.470 0.000 0.000 0.273 138 S C 0.272 174.577 174.600 -0.492 0.000 1.180 138 S CA -0.115 57.494 58.200 -0.985 0.000 0.864 138 S CB 0.881 63.831 63.200 -0.416 0.000 1.198 138 S HN 0.102 nan 8.310 nan 0.000 0.499 139 S N -0.780 114.731 115.700 -0.315 0.000 2.631 139 S HA 0.280 4.750 4.470 0.000 0.000 0.217 139 S C 0.035 174.738 174.600 0.172 0.000 0.958 139 S CA -0.110 58.076 58.200 -0.022 0.000 0.920 139 S CB -0.556 62.630 63.200 -0.023 0.000 0.776 139 S HN 0.587 nan 8.310 nan 0.000 0.517 140 Q N 0.917 120.773 119.800 0.094 0.000 2.271 140 Q HA 0.599 4.939 4.340 0.000 0.000 0.258 140 Q C -0.756 175.217 176.000 -0.045 0.000 0.936 140 Q CA -0.545 55.283 55.803 0.040 0.000 0.909 140 Q CB 1.298 30.026 28.738 -0.016 0.000 1.253 140 Q HN 0.287 nan 8.270 nan 0.000 0.440 141 I N 1.823 122.274 120.570 -0.197 0.000 2.813 141 I HA -0.079 4.091 4.170 0.000 0.000 0.287 141 I C 0.243 176.235 176.117 -0.208 0.000 1.196 141 I CA 0.423 61.489 61.300 -0.390 0.000 1.421 141 I CB 0.339 38.128 38.000 -0.353 0.000 1.365 141 I HN 0.536 nan 8.210 nan 0.000 0.591 142 D N 2.726 123.002 120.400 -0.207 0.000 2.225 142 D HA 0.178 4.819 4.640 0.000 0.000 0.248 142 D C 0.968 177.199 176.300 -0.114 0.000 1.096 142 D CA -0.293 53.637 54.000 -0.117 0.000 0.863 142 D CB 1.096 41.844 40.800 -0.087 0.000 1.156 142 D HN 0.647 nan 8.370 nan 0.000 0.450 143 T N 0.575 115.082 114.554 -0.079 0.000 3.007 143 T HA 0.048 4.398 4.350 0.000 0.000 0.270 143 T C 1.655 176.313 174.700 -0.070 0.000 1.107 143 T CA 0.498 62.555 62.100 -0.071 0.000 1.118 143 T CB -0.062 68.776 68.868 -0.050 0.000 0.889 143 T HN 0.435 nan 8.240 nan 0.000 0.506 144 G N 0.208 108.965 108.800 -0.072 0.000 3.042 144 G HA2 0.302 4.262 3.960 0.000 0.000 0.212 144 G HA3 0.302 4.262 3.960 0.000 0.000 0.212 144 G C 0.569 175.413 174.900 -0.094 0.000 1.166 144 G CA 0.092 45.149 45.100 -0.071 0.000 0.767 144 G HN 0.388 nan 8.290 nan 0.000 0.546 145 S N -0.654 114.973 115.700 -0.123 0.000 3.521 145 S HA -0.170 4.300 4.470 0.000 0.000 0.328 145 S C 1.492 175.969 174.600 -0.205 0.000 1.165 145 S CA 1.145 59.244 58.200 -0.168 0.000 0.941 145 S CB -1.091 62.026 63.200 -0.138 0.000 0.951 145 S HN 0.686 nan 8.310 nan 0.000 0.539 146 K N 0.643 120.940 120.400 -0.172 0.000 2.525 146 K HA -0.041 4.279 4.320 0.000 0.000 0.192 146 K C 1.122 177.573 176.600 -0.248 0.000 1.029 146 K CA 1.091 57.273 56.287 -0.174 0.000 1.029 146 K CB -0.066 32.383 32.500 -0.085 0.000 0.814 146 K HN 0.663 nan 8.250 nan 0.000 0.503 147 D N -0.379 119.810 120.400 -0.351 0.000 2.398 147 D HA -0.001 4.640 4.640 0.000 0.000 0.210 147 D C 0.228 175.965 176.300 -0.937 0.000 1.094 147 D CA -0.141 53.550 54.000 -0.516 0.000 0.839 147 D CB 0.148 40.788 40.800 -0.266 0.000 0.963 147 D HN -0.230 nan 8.370 nan 0.000 0.506 148 V N 1.301 120.726 119.914 -0.815 0.000 2.427 148 V HA 0.422 4.543 4.120 0.000 0.000 0.286 148 V C -0.723 174.894 176.094 -0.796 0.000 1.034 148 V CA -0.540 61.337 62.300 -0.705 0.000 0.893 148 V CB 0.783 32.366 31.823 -0.401 0.000 0.982 148 V HN -0.072 nan 8.190 nan 0.000 0.452 149 F N 2.363 122.186 119.950 -0.211 0.000 2.577 149 F HA 0.578 5.106 4.527 0.000 0.000 0.318 149 F C 0.221 175.850 175.800 -0.284 0.000 1.065 149 F CA -1.009 56.875 58.000 -0.194 0.000 0.929 149 F CB 1.393 40.392 39.000 -0.001 0.000 1.237 149 F HN 0.409 nan 8.300 nan 0.000 0.468 150 H N 1.389 120.608 119.070 0.249 0.000 2.519 150 H HA 0.446 5.003 4.556 0.000 0.000 0.316 150 H C -0.814 174.639 175.328 0.209 0.000 1.065 150 H CA -0.540 55.612 56.048 0.172 0.000 1.264 150 H CB 1.725 31.550 29.762 0.105 0.000 1.413 150 H HN 0.256 nan 8.280 nan 0.000 0.465 151 V N 6.050 126.139 119.914 0.292 0.000 2.385 151 V HA 0.120 4.241 4.120 0.000 0.000 0.269 151 V C 0.438 176.692 176.094 0.265 0.000 1.043 151 V CA -0.376 62.083 62.300 0.266 0.000 0.906 151 V CB 0.376 32.345 31.823 0.243 0.000 0.995 151 V HN 0.479 nan 8.190 nan 0.000 0.467 152 I N 4.067 124.821 120.570 0.306 0.000 2.378 152 I HA 0.321 4.491 4.170 0.000 0.000 0.291 152 I C 0.118 176.415 176.117 0.300 0.000 0.992 152 I CA -0.225 61.265 61.300 0.317 0.000 1.154 152 I CB 1.616 39.884 38.000 0.446 0.000 1.315 152 I HN 0.512 nan 8.210 nan 0.000 0.448 153 D N 5.894 126.444 120.400 0.248 0.000 2.346 153 D HA -0.098 4.542 4.640 0.000 0.000 0.260 153 D C 0.908 177.374 176.300 0.276 0.000 1.252 153 D CA 0.019 54.158 54.000 0.232 0.000 0.895 153 D CB 0.631 41.526 40.800 0.157 0.000 1.097 153 D HN 0.637 nan 8.370 nan 0.000 0.489 154 W N 5.603 126.950 121.300 0.079 0.000 2.321 154 W HA -0.254 4.406 4.660 0.000 0.000 0.306 154 W C 1.698 178.226 176.519 0.015 0.000 1.217 154 W CA 1.112 58.474 57.345 0.029 0.000 1.257 154 W CB 0.190 29.682 29.460 0.055 0.000 1.145 154 W HN 0.495 nan 8.180 nan 0.000 0.509 155 K N 1.046 121.463 120.400 0.028 0.000 2.283 155 K HA -0.173 4.147 4.320 0.000 0.000 0.202 155 K C 1.880 178.398 176.600 -0.135 0.000 1.048 155 K CA 1.856 58.093 56.287 -0.083 0.000 0.948 155 K CB -0.728 31.793 32.500 0.034 0.000 0.742 155 K HN 0.135 nan 8.250 nan 0.000 0.458 156 S N 0.768 116.415 115.700 -0.087 0.000 2.481 156 S HA -0.085 4.386 4.470 0.000 0.000 0.231 156 S C 1.881 176.371 174.600 -0.183 0.000 0.996 156 S CA 0.404 58.559 58.200 -0.075 0.000 0.942 156 S CB -0.424 62.803 63.200 0.047 0.000 0.768 156 S HN 0.474 nan 8.310 nan 0.000 0.520 157 I N -0.389 119.903 120.570 -0.464 0.000 2.928 157 I HA 0.108 4.278 4.170 0.000 0.000 0.266 157 I C 0.313 175.910 176.117 -0.868 0.000 1.234 157 I CA 0.761 61.620 61.300 -0.734 0.000 1.483 157 I CB -0.018 37.326 38.000 -1.094 0.000 1.097 157 I HN 0.229 nan 8.210 nan 0.000 0.455 158 F N 0.678 120.348 119.950 -0.468 0.000 2.641 158 F HA 0.319 4.847 4.527 0.000 0.000 0.302 158 F C 0.611 175.981 175.800 -0.718 0.000 1.098 158 F CA -0.236 57.460 58.000 -0.507 0.000 1.318 158 F CB -0.220 38.535 39.000 -0.409 0.000 1.035 158 F HN 0.027 nan 8.300 nan 0.000 0.551 159 Q N -0.228 119.202 119.800 -0.616 0.000 2.345 159 Q HA 0.597 4.937 4.340 0.000 0.000 0.268 159 Q C -1.208 174.329 176.000 -0.771 0.000 1.054 159 Q CA -0.715 54.710 55.803 -0.630 0.000 0.835 159 Q CB 2.419 31.005 28.738 -0.252 0.000 1.339 159 Q HN 0.005 nan 8.270 nan 0.000 0.447 160 F N 0.037 119.991 119.950 0.006 0.000 2.598 160 F HA 0.523 5.050 4.527 0.000 0.000 0.327 160 F C -1.984 173.788 175.800 -0.046 0.000 1.057 160 F CA -2.767 55.225 58.000 -0.013 0.000 0.957 160 F CB 0.033 39.025 39.000 -0.014 0.000 1.278 160 F HN 0.334 nan 8.300 nan 0.000 0.484 161 P HA 0.127 nan 4.420 nan 0.000 0.266 161 P C -0.739 176.534 177.300 -0.045 0.000 1.195 161 P CA -0.221 62.888 63.100 0.015 0.000 0.768 161 P CB 0.560 32.251 31.700 -0.015 0.000 0.838 162 K N 1.418 121.771 120.400 -0.078 0.000 2.102 162 K HA 0.593 4.914 4.320 0.000 0.000 0.244 162 K C 0.967 177.448 176.600 -0.198 0.000 1.021 162 K CA 0.841 57.048 56.287 -0.134 0.000 0.913 162 K CB -0.053 32.388 32.500 -0.098 0.000 1.062 162 K HN 0.703 nan 8.250 nan 0.000 0.485 163 G N -0.366 108.257 108.800 -0.294 0.000 2.601 163 G HA2 -0.283 3.677 3.960 0.000 0.000 0.252 163 G HA3 -0.283 3.677 3.960 0.000 0.000 0.252 163 G C -0.992 173.638 174.900 -0.451 0.000 1.294 163 G CA -0.053 44.764 45.100 -0.473 0.000 0.912 163 G HN 0.380 nan 8.290 nan 0.000 0.574 164 Y N -0.091 120.158 120.300 -0.084 0.000 2.336 164 Y HA 0.515 5.065 4.550 0.000 0.000 0.331 164 Y C 1.214 177.047 175.900 -0.112 0.000 1.211 164 Y CA -0.084 57.962 58.100 -0.091 0.000 1.346 164 Y CB 1.082 39.493 38.460 -0.082 0.000 1.271 164 Y HN 1.196 nan 8.280 nan 0.000 0.538 165 V N -1.308 118.633 119.914 0.045 0.000 3.232 165 V HA 0.858 4.978 4.120 0.000 0.000 0.303 165 V C -0.796 175.238 176.094 -0.100 0.000 1.311 165 V CA -0.597 61.638 62.300 -0.108 0.000 1.061 165 V CB 1.877 33.540 31.823 -0.266 0.000 1.085 165 V HN 0.798 nan 8.190 nan 0.000 0.447 166 T N 0.456 114.888 114.554 -0.204 0.000 2.838 166 T HA 0.854 5.204 4.350 0.000 0.000 0.292 166 T C -1.996 172.548 174.700 -0.259 0.000 1.113 166 T CA -0.396 61.690 62.100 -0.024 0.000 1.008 166 T CB 1.609 70.474 68.868 -0.005 0.000 1.259 166 T HN 0.690 nan 8.240 nan 0.000 0.520 167 F N 1.690 121.802 119.950 0.270 0.000 2.529 167 F HA 0.547 5.074 4.527 0.000 0.000 0.320 167 F C 0.150 176.221 175.800 0.452 0.000 1.118 167 F CA -0.939 57.242 58.000 0.302 0.000 0.915 167 F CB 1.893 41.058 39.000 0.275 0.000 1.161 167 F HN 0.326 nan 8.300 nan 0.000 0.445 168 K N 2.320 123.035 120.400 0.525 0.000 2.263 168 K HA 0.624 4.944 4.320 0.000 0.000 0.272 168 K C 0.260 177.009 176.600 0.247 0.000 1.033 168 K CA -0.372 56.139 56.287 0.372 0.000 0.884 168 K CB 0.928 33.560 32.500 0.221 0.000 1.107 168 K HN 0.858 nan 8.250 nan 0.000 0.460 169 G N 2.060 110.927 108.800 0.112 0.000 2.616 169 G HA2 -0.061 3.899 3.960 0.000 0.000 0.268 169 G HA3 -0.061 3.899 3.960 0.000 0.000 0.268 169 G C 0.692 175.425 174.900 -0.278 0.000 1.213 169 G CA -0.599 44.191 45.100 -0.516 0.000 0.926 169 G HN 0.888 nan 8.290 nan 0.000 0.523 170 N N -0.068 118.449 118.700 -0.305 0.000 2.550 170 N HA -0.131 4.609 4.740 0.000 0.000 0.186 170 N C 1.091 176.518 175.510 -0.137 0.000 1.110 170 N CA 0.993 53.943 53.050 -0.167 0.000 0.912 170 N CB -0.219 38.183 38.487 -0.141 0.000 0.968 170 N HN 0.523 nan 8.380 nan 0.000 0.448 171 N N -0.326 118.275 118.700 -0.165 0.000 2.383 171 N HA 0.082 4.822 4.740 0.000 0.000 0.192 171 N C 1.109 176.572 175.510 -0.078 0.000 1.141 171 N CA 0.636 53.630 53.050 -0.095 0.000 0.851 171 N CB -0.486 37.961 38.487 -0.067 0.000 0.976 171 N HN 0.301 nan 8.380 nan 0.000 0.465 172 G N -0.158 108.583 108.800 -0.099 0.000 2.162 172 G HA2 -0.267 3.693 3.960 0.000 0.000 0.260 172 G HA3 -0.267 3.693 3.960 0.000 0.000 0.260 172 G C -0.239 174.549 174.900 -0.187 0.000 0.976 172 G CA 0.329 45.359 45.100 -0.117 0.000 0.655 172 G HN 0.403 nan 8.290 nan 0.000 0.533 173 K N -0.282 120.053 120.400 -0.108 0.000 2.156 173 K HA 0.599 4.920 4.320 0.000 0.000 0.250 173 K C -0.215 176.418 176.600 0.056 0.000 0.955 173 K CA -0.888 55.352 56.287 -0.078 0.000 0.855 173 K CB 1.094 33.653 32.500 0.097 0.000 1.101 173 K HN 0.127 nan 8.250 nan 0.000 0.434 174 Y N 0.514 120.995 120.300 0.302 0.000 2.301 174 Y HA 0.208 4.759 4.550 0.000 0.000 0.328 174 Y C 0.578 176.621 175.900 0.238 0.000 1.242 174 Y CA -0.770 57.500 58.100 0.284 0.000 1.323 174 Y CB 0.407 38.969 38.460 0.170 0.000 1.266 174 Y HN 0.332 nan 8.280 nan 0.000 0.527 175 L N 2.446 123.841 121.223 0.287 0.000 2.260 175 L HA 0.659 4.999 4.340 0.000 0.000 0.289 175 L C 0.164 177.019 176.870 -0.026 0.000 1.057 175 L CA 0.331 55.117 54.840 -0.089 0.000 0.811 175 L CB -0.102 41.770 42.059 -0.312 0.000 1.184 175 L HN 0.712 nan 8.230 nan 0.000 0.429 176 G N 3.808 112.472 108.800 -0.227 0.000 2.574 176 G HA2 0.563 4.523 3.960 0.000 0.000 0.299 176 G HA3 0.563 4.523 3.960 0.000 0.000 0.299 176 G C -1.309 173.469 174.900 -0.204 0.000 1.298 176 G CA -0.731 44.060 45.100 -0.515 0.000 0.952 176 G HN 0.403 nan 8.290 nan 0.000 0.477 177 V N 0.720 120.521 119.914 -0.189 0.000 2.740 177 V HA 0.411 4.531 4.120 0.000 0.000 0.303 177 V C 0.009 176.101 176.094 -0.004 0.000 1.054 177 V CA 0.165 62.428 62.300 -0.062 0.000 1.106 177 V CB 1.077 32.904 31.823 0.007 0.000 0.957 177 V HN 0.665 nan 8.190 nan 0.000 0.486 178 I N 3.470 124.033 120.570 -0.012 0.000 2.722 178 I HA 0.423 4.593 4.170 0.000 0.000 0.292 178 I C -0.196 175.872 176.117 -0.081 0.000 1.267 178 I CA 0.186 61.473 61.300 -0.022 0.000 1.036 178 I CB 2.391 40.371 38.000 -0.033 0.000 1.281 178 I HN 0.591 nan 8.210 nan 0.000 0.423 179 T N 8.272 122.781 114.554 -0.076 0.000 2.728 179 T HA 0.630 4.980 4.350 0.000 0.000 0.296 179 T C -0.175 174.416 174.700 -0.183 0.000 0.940 179 T CA 0.063 62.102 62.100 -0.101 0.000 1.013 179 T CB 0.018 68.858 68.868 -0.047 0.000 0.912 179 T HN 0.358 nan 8.240 nan 0.000 0.484 180 I N 4.142 124.541 120.570 -0.284 0.000 2.468 180 I HA 0.288 4.458 4.170 0.000 0.000 0.284 180 I C -0.221 175.670 176.117 -0.377 0.000 1.038 180 I CA -0.823 60.213 61.300 -0.441 0.000 1.083 180 I CB 1.315 38.822 38.000 -0.820 0.000 1.223 180 I HN 0.536 nan 8.210 nan 0.000 0.443 181 N N 5.177 123.748 118.700 -0.216 0.000 2.754 181 N HA -0.252 4.488 4.740 0.000 0.000 0.248 181 N C 0.686 176.174 175.510 -0.035 0.000 1.093 181 N CA 1.378 54.377 53.050 -0.085 0.000 0.699 181 N CB -1.063 37.423 38.487 -0.002 0.000 1.016 181 N HN 0.888 nan 8.380 nan 0.000 0.552 182 Q N -2.169 117.599 119.800 -0.053 0.000 2.324 182 Q HA -0.213 4.128 4.340 0.000 0.000 0.200 182 Q C -0.934 175.061 176.000 -0.009 0.000 0.645 182 Q CA 1.289 57.080 55.803 -0.021 0.000 1.377 182 Q CB -0.936 27.804 28.738 0.003 0.000 1.486 182 Q HN 0.620 nan 8.270 nan 0.000 0.796 183 L N 2.987 124.194 121.223 -0.027 0.000 2.278 183 L HA 0.379 4.720 4.340 0.000 0.000 0.287 183 L C -1.931 174.908 176.870 -0.052 0.000 1.072 183 L CA -1.750 53.091 54.840 0.001 0.000 0.819 183 L CB 0.607 42.702 42.059 0.060 0.000 1.176 183 L HN -0.005 nan 8.230 nan 0.000 0.435 184 P HA 0.104 nan 4.420 nan 0.000 0.268 184 P C -0.381 176.896 177.300 -0.039 0.000 1.541 184 P CA -0.301 62.789 63.100 -0.017 0.000 1.093 184 P CB 0.307 32.025 31.700 0.030 0.000 1.551 185 C N 3.857 123.093 119.300 -0.106 0.000 2.396 185 C HA 0.467 4.927 4.460 0.000 0.000 0.359 185 C C 0.848 175.749 174.990 -0.148 0.000 1.307 185 C CA -0.511 58.425 59.018 -0.137 0.000 2.392 185 C CB 0.214 27.803 27.740 -0.252 0.000 2.245 185 C HN 0.428 nan 8.230 nan 0.000 0.615 186 L N 1.793 122.898 121.223 -0.198 0.000 2.319 186 L HA 0.505 4.846 4.340 0.000 0.000 0.281 186 L C -0.187 176.537 176.870 -0.243 0.000 1.005 186 L CA 0.182 54.847 54.840 -0.292 0.000 0.828 186 L CB 0.827 42.533 42.059 -0.587 0.000 1.227 186 L HN 0.696 nan 8.230 nan 0.000 0.415 187 Q N 2.601 122.302 119.800 -0.166 0.000 2.375 187 Q HA 0.431 4.771 4.340 0.000 0.000 0.271 187 Q C -1.395 174.579 176.000 -0.045 0.000 1.074 187 Q CA -0.788 54.973 55.803 -0.071 0.000 0.808 187 Q CB 1.951 30.700 28.738 0.018 0.000 1.327 187 Q HN 0.446 nan 8.270 nan 0.000 0.441 188 F N 2.525 122.553 119.950 0.130 0.000 2.567 188 F HA 0.366 4.893 4.527 0.000 0.000 0.352 188 F C 1.027 176.905 175.800 0.130 0.000 1.229 188 F CA 0.162 58.249 58.000 0.145 0.000 1.228 188 F CB 1.024 40.085 39.000 0.102 0.000 1.568 188 F HN 0.734 nan 8.300 nan 0.000 0.634 189 G N 1.231 110.225 108.800 0.324 0.000 4.956 189 G HA2 0.136 4.096 3.960 0.000 0.000 0.263 189 G HA3 0.136 4.096 3.960 0.000 0.000 0.263 189 G C -0.795 174.137 174.900 0.053 0.000 0.958 189 G CA -0.014 45.170 45.100 0.140 0.000 0.749 189 G HN 0.228 nan 8.290 nan 0.000 0.356 190 Y N 0.458 120.821 120.300 0.104 0.000 2.487 190 Y HA 0.493 5.043 4.550 0.000 0.000 0.337 190 Y C 0.482 176.505 175.900 0.205 0.000 1.076 190 Y CA -1.222 56.957 58.100 0.132 0.000 1.115 190 Y CB 2.032 40.581 38.460 0.148 0.000 1.235 190 Y HN 0.013 nan 8.280 nan 0.000 0.468 191 D N -0.551 120.058 120.400 0.348 0.000 2.474 191 D HA 0.014 4.654 4.640 0.000 0.000 0.213 191 D C -0.358 176.180 176.300 0.397 0.000 1.120 191 D CA 0.253 54.448 54.000 0.324 0.000 0.836 191 D CB 0.504 41.392 40.800 0.146 0.000 1.019 191 D HN 0.310 nan 8.370 nan 0.000 0.507 192 N N 1.435 120.317 118.700 0.303 0.000 2.437 192 N HA 0.185 4.925 4.740 0.000 0.000 0.259 192 N C 0.903 176.410 175.510 -0.006 0.000 0.983 192 N CA -0.197 52.936 53.050 0.138 0.000 0.937 192 N CB 1.309 39.854 38.487 0.097 0.000 1.122 192 N HN -0.095 nan 8.380 nan 0.000 0.499 193 L N 2.414 123.547 121.223 -0.149 0.000 2.291 193 L HA 0.016 4.357 4.340 0.000 0.000 0.214 193 L C 1.265 178.015 176.870 -0.200 0.000 1.120 193 L CA 0.603 55.247 54.840 -0.327 0.000 0.799 193 L CB -0.123 41.734 42.059 -0.336 0.000 0.925 193 L HN 0.524 nan 8.230 nan 0.000 0.446 194 N N -0.462 118.167 118.700 -0.117 0.000 2.383 194 N HA -0.074 4.667 4.740 0.000 0.000 0.192 194 N C 0.165 175.615 175.510 -0.100 0.000 1.141 194 N CA 0.053 53.042 53.050 -0.101 0.000 0.851 194 N CB -0.004 38.446 38.487 -0.063 0.000 0.976 194 N HN 0.090 nan 8.380 nan 0.000 0.465 195 D N 0.441 120.782 120.400 -0.099 0.000 2.383 195 D HA 0.046 4.686 4.640 0.000 0.000 0.252 195 D C -1.479 174.708 176.300 -0.188 0.000 1.166 195 D CA -1.737 52.206 54.000 -0.095 0.000 0.879 195 D CB 1.469 42.260 40.800 -0.015 0.000 1.164 195 D HN 0.179 nan 8.370 nan 0.000 0.462 196 P HA -0.108 nan 4.420 nan 0.000 0.222 196 P C 0.727 177.848 177.300 -0.298 0.000 1.147 196 P CA 0.814 63.796 63.100 -0.198 0.000 0.790 196 P CB 0.404 32.064 31.700 -0.066 0.000 0.780 197 K N -0.449 119.660 120.400 -0.485 0.000 2.439 197 K HA 0.021 4.341 4.320 0.000 0.000 0.197 197 K C 1.807 178.053 176.600 -0.589 0.000 1.041 197 K CA 0.314 56.201 56.287 -0.667 0.000 0.970 197 K CB -0.223 31.835 32.500 -0.736 0.000 0.773 197 K HN 0.015 nan 8.250 nan 0.000 0.479 198 V N 1.024 120.617 119.914 -0.534 0.000 3.406 198 V HA 0.106 4.226 4.120 0.000 0.000 0.263 198 V C 0.350 176.224 176.094 -0.366 0.000 1.172 198 V CA 0.121 62.157 62.300 -0.441 0.000 1.140 198 V CB -0.027 31.582 31.823 -0.356 0.000 0.784 198 V HN 0.188 nan 8.190 nan 0.000 0.467 199 A N 0.560 123.131 122.820 -0.415 0.000 2.409 199 A HA 0.532 4.852 4.320 0.000 0.000 0.267 199 A C -0.161 177.182 177.584 -0.402 0.000 1.127 199 A CA -0.020 51.823 52.037 -0.322 0.000 0.795 199 A CB -0.080 18.707 19.000 -0.354 0.000 1.061 199 A HN 0.627 nan 8.150 nan 0.000 0.502 200 H N 0.865 120.010 119.070 0.125 0.000 2.949 200 H HA 0.522 5.079 4.556 0.000 0.000 0.356 200 H C -1.035 174.344 175.328 0.085 0.000 1.212 200 H CA -0.591 55.553 56.048 0.162 0.000 1.136 200 H CB 1.714 31.654 29.762 0.297 0.000 1.869 200 H HN 0.753 nan 8.280 nan 0.000 0.556 201 Q N 1.277 121.148 119.800 0.118 0.000 2.274 201 Q HA 0.387 4.727 4.340 0.000 0.000 0.268 201 Q C -0.856 174.950 176.000 -0.322 0.000 1.015 201 Q CA -0.436 55.277 55.803 -0.151 0.000 0.775 201 Q CB 2.905 31.544 28.738 -0.165 0.000 1.256 201 Q HN 0.380 nan 8.270 nan 0.000 0.442 202 M N 2.553 121.914 119.600 -0.399 0.000 2.233 202 M HA 0.476 4.957 4.480 0.000 0.000 0.355 202 M C -1.086 174.934 176.300 -0.467 0.000 1.191 202 M CA -0.148 54.974 55.300 -0.297 0.000 1.101 202 M CB 0.782 33.296 32.600 -0.143 0.000 1.592 202 M HN 0.439 nan 8.290 nan 0.000 0.461 203 F N 1.892 121.901 119.950 0.099 0.000 2.499 203 F HA 0.492 5.020 4.527 0.000 0.000 0.333 203 F C -0.430 175.447 175.800 0.128 0.000 1.138 203 F CA -0.969 57.103 58.000 0.121 0.000 0.945 203 F CB 1.285 40.375 39.000 0.151 0.000 1.181 203 F HN 0.139 nan 8.300 nan 0.000 0.435 204 V N 2.509 122.583 119.914 0.266 0.000 2.439 204 V HA 0.485 4.605 4.120 0.000 0.000 0.282 204 V C 0.271 176.463 176.094 0.162 0.000 1.039 204 V CA -0.663 61.764 62.300 0.212 0.000 0.913 204 V CB 1.499 33.429 31.823 0.179 0.000 0.983 204 V HN 0.858 nan 8.190 nan 0.000 0.460 205 T N 0.540 115.168 114.554 0.123 0.000 2.912 205 T HA 0.269 4.620 4.350 0.000 0.000 0.280 205 T C 1.330 176.058 174.700 0.048 0.000 0.989 205 T CA 0.064 62.211 62.100 0.078 0.000 0.995 205 T CB 1.460 70.360 68.868 0.053 0.000 1.077 205 T HN 0.732 nan 8.240 nan 0.000 0.531 206 S N 0.857 116.574 115.700 0.029 0.000 2.442 206 S HA -0.199 4.271 4.470 0.000 0.000 0.236 206 S C 1.426 176.026 174.600 0.001 0.000 1.007 206 S CA 1.201 59.409 58.200 0.013 0.000 0.965 206 S CB -1.061 62.144 63.200 0.008 0.000 0.773 206 S HN 0.941 nan 8.310 nan 0.000 0.504 207 N N 0.509 119.211 118.700 0.003 0.000 2.336 207 N HA 0.375 5.115 4.740 0.000 0.000 0.189 207 N C 1.238 176.744 175.510 -0.007 0.000 1.113 207 N CA 0.598 53.643 53.050 -0.007 0.000 0.858 207 N CB 0.019 38.500 38.487 -0.010 0.000 0.970 207 N HN 0.493 nan 8.380 nan 0.000 0.471 208 G N -0.634 108.171 108.800 0.008 0.000 2.254 208 G HA2 -0.305 3.655 3.960 0.000 0.000 0.225 208 G HA3 -0.305 3.655 3.960 0.000 0.000 0.225 208 G C 0.332 175.267 174.900 0.058 0.000 1.003 208 G CA 0.279 45.387 45.100 0.014 0.000 0.622 208 G HN 0.739 nan 8.290 nan 0.000 0.507 209 T N 0.023 114.610 114.554 0.054 0.000 2.860 209 T HA 0.676 5.026 4.350 0.000 0.000 0.299 209 T C 0.336 175.116 174.700 0.133 0.000 1.045 209 T CA -0.087 62.062 62.100 0.081 0.000 1.071 209 T CB 2.033 70.924 68.868 0.038 0.000 0.985 209 T HN 0.573 nan 8.240 nan 0.000 0.537 210 I N 0.968 121.649 120.570 0.186 0.000 2.646 210 I HA 0.510 4.681 4.170 0.000 0.000 0.299 210 I C -0.047 176.237 176.117 0.278 0.000 1.036 210 I CA -1.043 60.392 61.300 0.225 0.000 1.074 210 I CB 2.023 40.141 38.000 0.198 0.000 1.258 210 I HN 0.974 nan 8.210 nan 0.000 0.430 211 C N 4.710 124.185 119.300 0.291 0.000 2.498 211 C HA 0.784 5.244 4.460 0.000 0.000 0.316 211 C C -0.473 174.743 174.990 0.377 0.000 1.209 211 C CA -0.966 58.266 59.018 0.356 0.000 1.518 211 C CB 0.259 28.128 27.740 0.215 0.000 2.147 211 C HN 0.606 nan 8.230 nan 0.000 0.483 212 I N 2.518 123.179 120.570 0.152 0.000 2.433 212 I HA 0.511 4.682 4.170 0.000 0.000 0.292 212 I C -0.101 175.912 176.117 -0.173 0.000 1.001 212 I CA -0.400 60.726 61.300 -0.290 0.000 1.119 212 I CB 1.622 38.776 38.000 -1.409 0.000 1.289 212 I HN 0.737 nan 8.210 nan 0.000 0.438 213 K N 4.639 124.971 120.400 -0.112 0.000 2.244 213 K HA 0.410 4.730 4.320 0.000 0.000 0.260 213 K C -0.593 176.076 176.600 0.116 0.000 0.951 213 K CA -0.326 55.814 56.287 -0.246 0.000 0.826 213 K CB 1.916 34.126 32.500 -0.484 0.000 1.108 213 K HN 0.643 nan 8.250 nan 0.000 0.433 214 S N 2.976 118.835 115.700 0.264 0.000 2.545 214 S HA 0.108 4.578 4.470 0.000 0.000 0.275 214 S C 0.477 175.134 174.600 0.095 0.000 1.299 214 S CA -0.239 58.147 58.200 0.310 0.000 1.048 214 S CB 0.566 63.958 63.200 0.319 0.000 0.938 214 S HN 0.737 nan 8.310 nan 0.000 0.496 215 N N 2.769 121.491 118.700 0.037 0.000 2.290 215 N HA 0.007 4.748 4.740 0.000 0.000 0.179 215 N C 1.223 176.751 175.510 0.030 0.000 1.016 215 N CA 0.826 53.901 53.050 0.041 0.000 0.871 215 N CB -0.345 38.156 38.487 0.023 0.000 0.987 215 N HN 0.734 nan 8.380 nan 0.000 0.431 216 Y N 1.474 121.706 120.300 -0.113 0.000 2.070 216 Y HA -0.165 4.386 4.550 0.000 0.000 0.280 216 Y C 1.991 177.862 175.900 -0.047 0.000 1.148 216 Y CA 1.633 59.675 58.100 -0.096 0.000 1.125 216 Y CB -0.089 38.299 38.460 -0.121 0.000 0.975 216 Y HN -0.003 nan 8.280 nan 0.000 0.492 217 M N -0.745 118.866 119.600 0.018 0.000 2.288 217 M HA -0.050 4.430 4.480 0.000 0.000 0.266 217 M C 0.877 177.152 176.300 -0.042 0.000 1.072 217 M CA 1.201 56.472 55.300 -0.047 0.000 1.132 217 M CB -1.113 31.529 32.600 0.071 0.000 1.386 217 M HN 0.423 nan 8.290 nan 0.000 0.432 218 N N 1.389 120.079 118.700 -0.017 0.000 2.780 218 N HA -0.128 4.613 4.740 0.000 0.000 0.248 218 N C -1.102 174.394 175.510 -0.024 0.000 1.102 218 N CA 0.552 53.583 53.050 -0.032 0.000 0.697 218 N CB -0.392 38.078 38.487 -0.028 0.000 1.028 218 N HN 0.184 nan 8.380 nan 0.000 0.554 219 K N -0.063 120.336 120.400 -0.001 0.000 2.435 219 K HA 0.438 4.758 4.320 0.000 0.000 0.251 219 K C -0.267 176.379 176.600 0.075 0.000 0.954 219 K CA -0.476 55.864 56.287 0.089 0.000 0.820 219 K CB 0.718 33.303 32.500 0.143 0.000 1.292 219 K HN 0.002 nan 8.250 nan 0.000 0.436 220 F N 0.535 120.617 119.950 0.220 0.000 2.371 220 F HA 0.261 4.789 4.527 0.000 0.000 0.329 220 F C 0.669 176.720 175.800 0.418 0.000 1.107 220 F CA -0.267 57.904 58.000 0.285 0.000 1.137 220 F CB 0.493 39.609 39.000 0.193 0.000 1.214 220 F HN 0.299 nan 8.300 nan 0.000 0.536 221 W N 2.121 123.636 121.300 0.359 0.000 2.137 221 W HA 0.466 5.126 4.660 0.000 0.000 0.344 221 W C 0.166 176.898 176.519 0.355 0.000 1.286 221 W CA -0.913 56.609 57.345 0.295 0.000 1.240 221 W CB 0.046 29.646 29.460 0.233 0.000 1.141 221 W HN 0.287 nan 8.180 nan 0.000 0.579 222 R N 2.068 122.866 120.500 0.496 0.000 2.563 222 R HA 0.308 4.649 4.340 0.000 0.000 0.262 222 R C -1.666 174.776 176.300 0.237 0.000 1.128 222 R CA -1.037 55.255 56.100 0.319 0.000 0.969 222 R CB 1.202 31.640 30.300 0.230 0.000 1.251 222 R HN 0.474 nan 8.270 nan 0.000 0.442 223 L N 2.913 124.229 121.223 0.154 0.000 2.410 223 L HA 0.339 4.679 4.340 0.000 0.000 0.273 223 L C -0.267 176.652 176.870 0.082 0.000 1.152 223 L CA 1.097 56.001 54.840 0.107 0.000 0.855 223 L CB 1.309 43.377 42.059 0.015 0.000 1.129 223 L HN 0.763 nan 8.230 nan 0.000 0.463 224 S N 1.745 117.507 115.700 0.104 0.000 4.297 224 S HA 0.386 4.856 4.470 0.000 0.000 0.226 224 S C -0.471 174.182 174.600 0.089 0.000 1.134 224 S CA 0.046 58.301 58.200 0.092 0.000 1.591 224 S CB 0.612 63.885 63.200 0.121 0.000 1.393 224 S HN 0.651 nan 8.310 nan 0.000 0.727 225 T N 3.468 118.102 114.554 0.134 0.000 2.704 225 T HA 0.129 4.480 4.350 0.000 0.000 0.271 225 T C -0.725 174.070 174.700 0.158 0.000 1.000 225 T CA 1.274 63.461 62.100 0.145 0.000 1.216 225 T CB -0.701 68.285 68.868 0.197 0.000 0.961 225 T HN 0.576 nan 8.240 nan 0.000 0.515 226 D N 2.587 122.987 120.400 -0.001 0.000 2.870 226 D HA -0.151 4.489 4.640 0.000 0.000 0.228 226 D C 0.418 176.486 176.300 -0.386 0.000 1.147 226 D CA 1.137 55.032 54.000 -0.175 0.000 0.757 226 D CB -0.989 39.714 40.800 -0.162 0.000 1.091 226 D HN 0.840 nan 8.370 nan 0.000 0.429 227 D N -2.930 117.340 120.400 -0.217 0.000 3.059 227 D HA -0.253 4.387 4.640 0.000 0.000 0.220 227 D C 0.225 176.427 176.300 -0.163 0.000 1.169 227 D CA 1.131 55.002 54.000 -0.215 0.000 0.902 227 D CB -1.583 39.032 40.800 -0.308 0.000 1.116 227 D HN 0.583 nan 8.370 nan 0.000 0.417 228 W N 0.178 121.509 121.300 0.052 0.000 2.150 228 W HA 0.331 4.992 4.660 0.000 0.000 0.341 228 W C 1.222 177.789 176.519 0.080 0.000 1.276 228 W CA -0.717 56.687 57.345 0.098 0.000 1.238 228 W CB 0.528 30.068 29.460 0.132 0.000 1.128 228 W HN -0.125 nan 8.180 nan 0.000 0.581 229 I N 4.468 125.252 120.570 0.356 0.000 2.307 229 I HA 0.253 4.423 4.170 0.000 0.000 0.289 229 I C -0.109 176.074 176.117 0.109 0.000 1.021 229 I CA -0.586 60.832 61.300 0.197 0.000 1.224 229 I CB -0.276 37.781 38.000 0.095 0.000 1.376 229 I HN 0.223 nan 8.210 nan 0.000 0.470 230 L N 6.029 127.339 121.223 0.144 0.000 2.334 230 L HA 0.559 4.899 4.340 0.000 0.000 0.270 230 L C 0.065 177.000 176.870 0.108 0.000 1.018 230 L CA -1.061 53.839 54.840 0.100 0.000 0.811 230 L CB 2.006 44.146 42.059 0.136 0.000 1.271 230 L HN 0.150 nan 8.230 nan 0.000 0.443 231 V N 1.154 121.121 119.914 0.089 0.000 2.192 231 V HA 0.146 4.266 4.120 0.000 0.000 0.264 231 V C -0.207 175.983 176.094 0.160 0.000 1.155 231 V CA -0.123 62.272 62.300 0.158 0.000 1.005 231 V CB -0.109 31.796 31.823 0.137 0.000 1.201 231 V HN 0.918 nan 8.190 nan 0.000 0.468 232 D N 1.168 121.679 120.400 0.184 0.000 2.516 232 D HA 0.121 4.761 4.640 0.000 0.000 0.241 232 D C 0.779 177.185 176.300 0.178 0.000 1.246 232 D CA 0.103 54.195 54.000 0.153 0.000 0.808 232 D CB 0.580 41.450 40.800 0.117 0.000 1.147 232 D HN 0.390 nan 8.370 nan 0.000 0.527 233 G N 0.277 109.226 108.800 0.248 0.000 2.503 233 G HA2 0.304 4.264 3.960 0.000 0.000 0.257 233 G HA3 0.304 4.264 3.960 0.000 0.000 0.257 233 G C 0.170 175.239 174.900 0.282 0.000 1.214 233 G CA -0.372 44.876 45.100 0.248 0.000 0.839 233 G HN -0.002 nan 8.290 nan 0.000 0.559 234 N N 0.125 118.915 118.700 0.151 0.000 2.463 234 N HA 0.128 4.868 4.740 0.000 0.000 0.270 234 N C -0.221 175.229 175.510 -0.100 0.000 1.205 234 N CA -0.527 52.580 53.050 0.096 0.000 0.974 234 N CB 1.051 39.553 38.487 0.024 0.000 1.197 234 N HN 0.472 nan 8.380 nan 0.000 0.504 235 D N 1.428 121.659 120.400 -0.283 0.000 2.389 235 D HA 0.016 4.656 4.640 0.000 0.000 0.263 235 D C -1.459 174.532 176.300 -0.515 0.000 1.255 235 D CA -1.260 52.233 54.000 -0.846 0.000 0.914 235 D CB 0.712 41.198 40.800 -0.524 0.000 1.116 235 D HN 0.270 nan 8.370 nan 0.000 0.502 236 P HA -0.062 nan 4.420 nan 0.000 0.234 236 P C 0.927 178.096 177.300 -0.218 0.000 1.167 236 P CA 0.452 63.390 63.100 -0.270 0.000 0.763 236 P CB 0.349 31.927 31.700 -0.203 0.000 0.835 237 R N 0.008 120.345 120.500 -0.272 0.000 2.236 237 R HA 0.014 4.354 4.340 0.000 0.000 0.208 237 R C 1.974 178.190 176.300 -0.139 0.000 1.036 237 R CA 0.912 56.905 56.100 -0.179 0.000 1.001 237 R CB -0.029 30.159 30.300 -0.187 0.000 0.896 237 R HN 0.328 nan 8.270 nan 0.000 0.464 238 E N -1.030 119.077 120.200 -0.155 0.000 2.244 238 E HA -0.041 4.309 4.350 0.000 0.000 0.196 238 E C 1.692 178.238 176.600 -0.090 0.000 0.939 238 E CA 1.172 57.508 56.400 -0.106 0.000 0.884 238 E CB 0.513 30.155 29.700 -0.097 0.000 0.850 238 E HN 0.292 nan 8.360 nan 0.000 0.481 239 T N -1.371 113.119 114.554 -0.107 0.000 3.009 239 T HA -0.005 4.345 4.350 0.000 0.000 0.258 239 T C 1.012 175.668 174.700 -0.074 0.000 1.063 239 T CA 0.349 62.401 62.100 -0.080 0.000 1.139 239 T CB 0.070 68.891 68.868 -0.078 0.000 0.890 239 T HN -0.044 nan 8.240 nan 0.000 0.471 240 N N 1.554 120.201 118.700 -0.088 0.000 2.776 240 N HA -0.146 4.594 4.740 0.000 0.000 0.250 240 N C -0.419 175.047 175.510 -0.074 0.000 1.112 240 N CA 0.859 53.863 53.050 -0.076 0.000 0.733 240 N CB -1.393 37.058 38.487 -0.060 0.000 1.097 240 N HN 0.848 nan 8.380 nan 0.000 0.558 241 E N 0.307 120.459 120.200 -0.079 0.000 2.129 241 E HA 0.388 4.738 4.350 0.000 0.000 0.283 241 E C 1.268 177.814 176.600 -0.090 0.000 1.080 241 E CA 0.385 56.742 56.400 -0.071 0.000 0.867 241 E CB 0.537 30.204 29.700 -0.055 0.000 1.056 241 E HN 0.288 nan 8.360 nan 0.000 0.404 242 A N 4.614 127.378 122.820 -0.094 0.000 2.032 242 A HA -0.230 4.090 4.320 0.000 0.000 0.221 242 A C 2.089 179.570 177.584 -0.172 0.000 1.165 242 A CA 1.813 53.774 52.037 -0.126 0.000 0.645 242 A CB -0.454 18.480 19.000 -0.110 0.000 0.807 242 A HN 0.748 nan 8.150 nan 0.000 0.453 243 A N -0.880 121.862 122.820 -0.129 0.000 2.070 243 A HA 0.291 4.611 4.320 0.000 0.000 0.220 243 A C 1.895 179.390 177.584 -0.149 0.000 1.159 243 A CA 1.592 53.553 52.037 -0.127 0.000 0.656 243 A CB -0.458 18.510 19.000 -0.052 0.000 0.800 243 A HN 1.179 nan 8.150 nan 0.000 0.453 244 A N -0.940 121.806 122.820 -0.123 0.000 2.574 244 A HA 0.630 4.950 4.320 0.000 0.000 0.283 244 A C 0.105 177.627 177.584 -0.105 0.000 1.270 244 A CA -0.262 51.761 52.037 -0.023 0.000 0.945 244 A CB -0.055 18.984 19.000 0.065 0.000 1.127 244 A HN 0.316 nan 8.150 nan 0.000 0.522 245 L N -0.200 120.805 121.223 -0.363 0.000 2.386 245 L HA 0.711 5.051 4.340 0.000 0.000 0.271 245 L C -1.188 175.343 176.870 -0.565 0.000 0.993 245 L CA -0.677 54.012 54.840 -0.251 0.000 0.819 245 L CB 2.064 44.036 42.059 -0.144 0.000 1.294 245 L HN 0.264 nan 8.230 nan 0.000 0.414 246 F N 0.932 120.898 119.950 0.027 0.000 2.593 246 F HA 0.664 5.191 4.527 0.000 0.000 0.320 246 F C -0.030 175.785 175.800 0.026 0.000 1.060 246 F CA -0.828 57.186 58.000 0.024 0.000 0.940 246 F CB 1.875 40.891 39.000 0.026 0.000 1.268 246 F HN 0.213 nan 8.300 nan 0.000 0.475 247 R N 0.383 121.002 120.500 0.198 0.000 2.621 247 R HA 0.591 4.931 4.340 0.000 0.000 0.292 247 R C -1.176 175.237 176.300 0.188 0.000 0.969 247 R CA -0.815 55.372 56.100 0.145 0.000 0.887 247 R CB 2.367 32.704 30.300 0.062 0.000 1.180 247 R HN 0.817 nan 8.270 nan 0.000 0.450 248 S N 0.498 116.322 115.700 0.206 0.000 2.578 248 S HA 0.252 4.722 4.470 0.000 0.000 0.283 248 S C -0.470 174.250 174.600 0.200 0.000 1.195 248 S CA -0.857 57.482 58.200 0.232 0.000 1.050 248 S CB 1.859 65.248 63.200 0.316 0.000 1.012 248 S HN 0.519 nan 8.310 nan 0.000 0.511 249 D N 2.080 122.579 120.400 0.165 0.000 2.461 249 D HA 0.312 4.952 4.640 0.000 0.000 0.240 249 D C -0.757 175.413 176.300 -0.216 0.000 1.094 249 D CA -0.633 53.382 54.000 0.024 0.000 0.868 249 D CB 1.048 41.873 40.800 0.042 0.000 1.062 249 D HN 0.345 nan 8.370 nan 0.000 0.530 250 V N 5.705 125.565 119.914 -0.089 0.000 2.455 250 V HA 0.098 4.218 4.120 0.000 0.000 0.273 250 V C 1.374 177.319 176.094 -0.248 0.000 1.045 250 V CA -0.178 62.050 62.300 -0.120 0.000 0.976 250 V CB 1.079 32.886 31.823 -0.027 0.000 0.993 250 V HN 0.609 nan 8.190 nan 0.000 0.475 251 H N 2.170 121.247 119.070 0.012 0.000 2.516 251 H HA 0.277 4.833 4.556 0.000 0.000 0.284 251 H C 0.293 175.584 175.328 -0.061 0.000 0.999 251 H CA 0.587 56.623 56.048 -0.019 0.000 1.303 251 H CB 0.862 30.619 29.762 -0.009 0.000 1.452 251 H HN 0.730 nan 8.280 nan 0.000 0.530 252 D N -1.552 118.863 120.400 0.025 0.000 2.769 252 D HA 0.082 4.722 4.640 0.000 0.000 0.309 252 D C -1.280 174.966 176.300 -0.090 0.000 1.315 252 D CA -0.703 53.239 54.000 -0.097 0.000 0.780 252 D CB 0.255 41.081 40.800 0.043 0.000 1.312 252 D HN -0.249 nan 8.370 nan 0.000 0.437 253 F N 2.093 122.058 119.950 0.025 0.000 2.569 253 F HA 0.113 4.641 4.527 0.000 0.000 0.395 253 F C 1.455 177.300 175.800 0.075 0.000 1.028 253 F CA 0.312 58.327 58.000 0.026 0.000 1.158 253 F CB -0.382 38.630 39.000 0.021 0.000 1.023 253 F HN 0.223 nan 8.300 nan 0.000 0.547 254 N N 0.732 119.598 118.700 0.276 0.000 2.725 254 N HA -0.180 4.560 4.740 0.000 0.000 0.249 254 N C -1.282 174.351 175.510 0.205 0.000 1.103 254 N CA 0.645 53.839 53.050 0.240 0.000 0.707 254 N CB -1.361 37.238 38.487 0.187 0.000 1.043 254 N HN 0.273 nan 8.380 nan 0.000 0.553 255 V N 1.061 121.101 119.914 0.209 0.000 2.462 255 V HA 0.622 4.742 4.120 0.000 0.000 0.288 255 V C 0.477 176.730 176.094 0.265 0.000 1.020 255 V CA -0.830 61.601 62.300 0.219 0.000 0.857 255 V CB 1.640 33.575 31.823 0.187 0.000 1.013 255 V HN 0.282 nan 8.190 nan 0.000 0.431 256 I N 0.903 121.636 120.570 0.271 0.000 3.264 256 I HA 0.923 5.093 4.170 0.000 0.000 0.315 256 I C -0.573 175.681 176.117 0.228 0.000 1.154 256 I CA -0.651 60.762 61.300 0.188 0.000 0.962 256 I CB 2.716 40.800 38.000 0.140 0.000 1.265 256 I HN 0.339 nan 8.210 nan 0.000 0.463 257 S N 2.002 117.789 115.700 0.145 0.000 2.536 257 S HA 0.712 5.182 4.470 0.000 0.000 0.287 257 S C -0.848 173.957 174.600 0.341 0.000 1.101 257 S CA -0.598 57.734 58.200 0.220 0.000 0.950 257 S CB 1.824 65.047 63.200 0.039 0.000 1.056 257 S HN 0.455 nan 8.310 nan 0.000 0.481 258 L N 2.997 124.463 121.223 0.404 0.000 2.305 258 L HA 0.568 4.908 4.340 0.000 0.000 0.284 258 L C -0.858 176.263 176.870 0.418 0.000 1.013 258 L CA -0.740 54.318 54.840 0.363 0.000 0.819 258 L CB 1.369 43.519 42.059 0.151 0.000 1.227 258 L HN 0.446 nan 8.230 nan 0.000 0.417 259 L N 4.613 125.939 121.223 0.173 0.000 2.276 259 L HA 0.338 4.678 4.340 0.000 0.000 0.286 259 L C 0.252 177.146 176.870 0.040 0.000 1.061 259 L CA 0.177 54.895 54.840 -0.203 0.000 0.807 259 L CB 1.006 42.770 42.059 -0.492 0.000 1.177 259 L HN 0.575 nan 8.230 nan 0.000 0.429 260 N N 4.444 123.158 118.700 0.023 0.000 2.497 260 N HA 0.019 4.759 4.740 0.000 0.000 0.271 260 N C 0.586 175.964 175.510 -0.220 0.000 1.142 260 N CA -0.536 52.401 53.050 -0.187 0.000 0.965 260 N CB 1.116 39.551 38.487 -0.086 0.000 1.077 260 N HN 0.666 nan 8.380 nan 0.000 0.462 261 M N 2.336 121.753 119.600 -0.305 0.000 2.562 261 M HA -0.059 4.421 4.480 0.000 0.000 0.257 261 M C 1.596 177.801 176.300 -0.157 0.000 1.099 261 M CA 0.899 56.082 55.300 -0.194 0.000 1.099 261 M CB -0.988 31.505 32.600 -0.178 0.000 1.427 261 M HN 0.650 nan 8.290 nan 0.000 0.489 262 Q N 0.694 120.390 119.800 -0.173 0.000 2.107 262 Q HA -0.022 4.318 4.340 0.000 0.000 0.195 262 Q C 1.995 177.912 176.000 -0.138 0.000 0.964 262 Q CA 1.636 57.356 55.803 -0.138 0.000 0.833 262 Q CB -0.014 28.645 28.738 -0.132 0.000 0.910 262 Q HN 0.400 nan 8.270 nan 0.000 0.465 263 K N -0.337 119.969 120.400 -0.156 0.000 2.243 263 K HA -0.013 4.307 4.320 0.000 0.000 0.201 263 K C -0.355 176.168 176.600 -0.127 0.000 1.051 263 K CA 1.252 57.412 56.287 -0.211 0.000 0.970 263 K CB 0.187 32.513 32.500 -0.291 0.000 0.755 263 K HN 0.477 nan 8.250 nan 0.000 0.465 264 T N -2.437 112.084 114.554 -0.055 0.000 4.131 264 T HA -0.173 4.177 4.350 0.000 0.000 0.347 264 T C -0.768 174.054 174.700 0.204 0.000 0.755 264 T CA 0.834 62.937 62.100 0.004 0.000 1.936 264 T CB -2.386 66.484 68.868 0.003 0.000 1.861 264 T HN 0.256 nan 8.240 nan 0.000 0.863 265 W N -0.217 120.953 121.300 -0.216 0.000 2.950 265 W HA 0.762 5.422 4.660 0.000 0.000 0.340 265 W C -0.134 176.251 176.519 -0.222 0.000 1.139 265 W CA -2.162 55.068 57.345 -0.192 0.000 1.188 265 W CB 0.841 30.243 29.460 -0.096 0.000 1.426 265 W HN 0.188 nan 8.180 nan 0.000 0.531 266 F N 3.489 123.560 119.950 0.202 0.000 2.418 266 F HA 0.307 4.834 4.527 0.000 0.000 0.341 266 F C 1.178 177.082 175.800 0.172 0.000 1.120 266 F CA -0.525 57.570 58.000 0.158 0.000 1.232 266 F CB 0.358 39.406 39.000 0.080 0.000 1.175 266 F HN 0.025 nan 8.300 nan 0.000 0.569 267 I N 1.226 122.024 120.570 0.381 0.000 2.472 267 I HA 0.583 4.753 4.170 0.000 0.000 0.290 267 I C -0.872 175.399 176.117 0.257 0.000 1.016 267 I CA -0.724 60.749 61.300 0.288 0.000 1.348 267 I CB 1.403 39.580 38.000 0.294 0.000 1.417 267 I HN 0.681 nan 8.210 nan 0.000 0.521 268 K N 3.969 124.502 120.400 0.221 0.000 2.555 268 K HA 0.468 4.788 4.320 0.000 0.000 0.279 268 K C -1.042 175.747 176.600 0.315 0.000 0.986 268 K CA -1.118 55.295 56.287 0.211 0.000 0.880 268 K CB 1.502 34.078 32.500 0.127 0.000 1.474 268 K HN 0.641 nan 8.250 nan 0.000 0.433 269 R N 1.149 121.807 120.500 0.264 0.000 2.449 269 R HA 0.193 4.533 4.340 0.000 0.000 0.296 269 R C -1.404 175.146 176.300 0.418 0.000 1.047 269 R CA -0.024 56.288 56.100 0.354 0.000 1.018 269 R CB 0.163 30.441 30.300 -0.037 0.000 0.962 269 R HN 0.608 nan 8.270 nan 0.000 0.428 270 F N 2.047 122.174 119.950 0.295 0.000 2.591 270 F HA 0.370 4.897 4.527 0.000 0.000 0.309 270 F C -1.233 174.781 175.800 0.356 0.000 1.098 270 F CA -0.581 57.575 58.000 0.259 0.000 0.937 270 F CB 2.535 41.649 39.000 0.191 0.000 1.250 270 F HN 0.402 nan 8.300 nan 0.000 0.447 271 T N 2.774 117.106 114.554 -0.371 0.000 2.892 271 T HA 0.205 4.555 4.350 0.000 0.000 0.311 271 T C 0.656 174.919 174.700 -0.728 0.000 1.033 271 T CA -0.083 61.849 62.100 -0.281 0.000 0.991 271 T CB 1.118 69.930 68.868 -0.093 0.000 0.981 271 T HN 0.616 nan 8.240 nan 0.000 0.457 272 S N 1.927 117.287 115.700 -0.567 0.000 2.481 272 S HA 0.197 4.667 4.470 0.000 0.000 0.231 272 S C 2.084 176.593 174.600 -0.152 0.000 0.996 272 S CA 0.834 58.756 58.200 -0.464 0.000 0.942 272 S CB -0.299 62.874 63.200 -0.045 0.000 0.768 272 S HN 1.322 nan 8.310 nan 0.000 0.520 273 G N 1.313 110.071 108.800 -0.070 0.000 2.284 273 G HA2 -0.307 3.653 3.960 0.000 0.000 0.230 273 G HA3 -0.307 3.653 3.960 0.000 0.000 0.230 273 G C 0.094 175.015 174.900 0.035 0.000 1.021 273 G CA 0.106 45.198 45.100 -0.014 0.000 0.619 273 G HN 0.756 nan 8.290 nan 0.000 0.510 274 K N 2.480 122.915 120.400 0.058 0.000 2.395 274 K HA 0.375 4.696 4.320 0.000 0.000 0.283 274 K C -2.096 174.606 176.600 0.170 0.000 1.068 274 K CA -1.126 55.215 56.287 0.090 0.000 1.039 274 K CB 0.276 32.800 32.500 0.040 0.000 0.924 274 K HN 0.106 nan 8.250 nan 0.000 0.468 275 P HA -0.133 nan 4.420 nan 0.000 0.257 275 P C 0.445 177.832 177.300 0.144 0.000 1.153 275 P CA 1.330 64.493 63.100 0.106 0.000 0.762 275 P CB 0.542 32.283 31.700 0.068 0.000 0.743 276 G N 2.750 111.587 108.800 0.060 0.000 2.397 276 G HA2 -0.247 3.713 3.960 0.000 0.000 0.211 276 G HA3 -0.247 3.713 3.960 0.000 0.000 0.211 276 G C 0.005 174.797 174.900 -0.181 0.000 1.077 276 G CA -0.594 44.457 45.100 -0.082 0.000 0.649 276 G HN 0.405 nan 8.290 nan 0.000 0.511 277 F N 1.943 121.797 119.950 -0.161 0.000 2.567 277 F HA 0.662 5.189 4.527 0.000 0.000 0.352 277 F C 0.255 175.980 175.800 -0.125 0.000 1.229 277 F CA -0.568 57.256 58.000 -0.294 0.000 1.228 277 F CB 0.389 39.109 39.000 -0.467 0.000 1.568 277 F HN -0.051 nan 8.300 nan 0.000 0.634 278 I N 2.944 123.523 120.570 0.014 0.000 2.406 278 I HA 0.309 4.479 4.170 0.000 0.000 0.290 278 I C 0.149 176.315 176.117 0.081 0.000 0.999 278 I CA -0.733 60.595 61.300 0.046 0.000 1.124 278 I CB 1.084 39.089 38.000 0.008 0.000 1.289 278 I HN 0.345 nan 8.210 nan 0.000 0.441 279 N N 2.530 121.325 118.700 0.158 0.000 2.735 279 N HA -0.181 4.559 4.740 0.000 0.000 0.248 279 N C -0.813 174.887 175.510 0.317 0.000 1.083 279 N CA 0.513 53.715 53.050 0.253 0.000 0.703 279 N CB -1.259 37.358 38.487 0.218 0.000 1.005 279 N HN 0.498 nan 8.380 nan 0.000 0.550 280 C N 0.166 119.665 119.300 0.331 0.000 2.351 280 C HA 0.544 5.004 4.460 0.000 0.000 0.359 280 C C 1.468 176.767 174.990 0.515 0.000 1.193 280 C CA -0.859 58.326 59.018 0.279 0.000 2.270 280 C CB 0.952 28.692 27.740 0.001 0.000 2.369 280 C HN 0.475 nan 8.230 nan 0.000 0.553 281 M N 3.916 123.699 119.600 0.305 0.000 2.188 281 M HA 0.236 4.716 4.480 0.000 0.000 0.354 281 M C -0.173 176.393 176.300 0.443 0.000 1.342 281 M CA 0.963 56.440 55.300 0.295 0.000 1.117 281 M CB -0.225 32.342 32.600 -0.054 0.000 1.670 281 M HN 0.740 nan 8.290 nan 0.000 0.466 282 N N 3.278 122.177 118.700 0.331 0.000 2.287 282 N HA 0.493 5.233 4.740 0.000 0.000 0.289 282 N C -1.651 173.867 175.510 0.013 0.000 1.066 282 N CA -0.397 52.713 53.050 0.100 0.000 0.841 282 N CB 1.928 40.332 38.487 -0.139 0.000 1.599 282 N HN 0.759 nan 8.380 nan 0.000 0.476 283 A N 2.526 125.344 122.820 -0.004 0.000 3.026 283 A HA 0.467 4.787 4.320 0.000 0.000 0.272 283 A C 0.741 178.340 177.584 0.023 0.000 1.782 283 A CA 0.062 52.140 52.037 0.068 0.000 1.451 283 A CB -0.910 18.120 19.000 0.050 0.000 1.081 283 A HN 0.632 nan 8.150 nan 0.000 0.611 284 A N 1.131 123.937 122.820 -0.023 0.000 2.503 284 A HA 0.494 4.814 4.320 0.000 0.000 0.263 284 A C 0.725 178.391 177.584 0.136 0.000 1.258 284 A CA 0.497 52.476 52.037 -0.096 0.000 0.936 284 A CB 0.183 18.654 19.000 -0.882 0.000 1.070 284 A HN 0.608 nan 8.150 nan 0.000 0.522 285 T N -1.271 113.402 114.554 0.198 0.000 2.928 285 T HA 0.283 4.633 4.350 0.000 0.000 0.296 285 T C 0.560 175.002 174.700 -0.430 0.000 1.000 285 T CA -0.307 61.712 62.100 -0.135 0.000 0.989 285 T CB 1.477 70.313 68.868 -0.053 0.000 1.005 285 T HN 0.358 nan 8.240 nan 0.000 0.442 286 Q N 3.215 122.317 119.800 -1.162 0.000 2.046 286 Q HA -0.011 4.329 4.340 0.000 0.000 0.200 286 Q C 0.211 176.024 176.000 -0.311 0.000 0.975 286 Q CA 1.302 56.337 55.803 -1.281 0.000 0.836 286 Q CB 0.196 28.214 28.738 -1.200 0.000 0.896 286 Q HN 0.584 nan 8.270 nan 0.000 0.428 287 N N -0.576 118.030 118.700 -0.156 0.000 2.432 287 N HA 0.242 4.982 4.740 0.000 0.000 0.292 287 N C -1.167 174.290 175.510 -0.088 0.000 1.193 287 N CA -0.471 52.590 53.050 0.019 0.000 0.878 287 N CB 1.685 40.133 38.487 -0.065 0.000 1.252 287 N HN -0.099 nan 8.380 nan 0.000 0.520 288 V N 1.666 121.377 119.914 -0.338 0.000 2.599 288 V HA 0.002 4.122 4.120 0.000 0.000 0.300 288 V C 0.260 176.220 176.094 -0.223 0.000 1.034 288 V CA 0.360 62.385 62.300 -0.457 0.000 1.115 288 V CB 0.090 31.625 31.823 -0.482 0.000 0.934 288 V HN 0.792 nan 8.190 nan 0.000 0.485 289 D N 2.208 122.505 120.400 -0.172 0.000 2.585 289 D HA 0.219 4.859 4.640 0.000 0.000 0.254 289 D C 0.726 176.955 176.300 -0.118 0.000 1.067 289 D CA -0.816 53.113 54.000 -0.118 0.000 1.090 289 D CB 1.069 41.823 40.800 -0.077 0.000 1.408 289 D HN 0.410 nan 8.370 nan 0.000 0.554 290 E N -0.922 119.220 120.200 -0.096 0.000 2.110 290 E HA -0.173 4.178 4.350 0.000 0.000 0.193 290 E C 1.362 177.908 176.600 -0.091 0.000 0.988 290 E CA 1.804 58.144 56.400 -0.099 0.000 0.804 290 E CB -0.072 29.580 29.700 -0.079 0.000 0.745 290 E HN 0.625 nan 8.360 nan 0.000 0.458 291 T N -1.740 112.776 114.554 -0.064 0.000 3.035 291 T HA 0.072 4.423 4.350 0.000 0.000 0.268 291 T C 1.673 176.346 174.700 -0.045 0.000 1.109 291 T CA 0.753 62.816 62.100 -0.061 0.000 1.119 291 T CB 0.071 68.941 68.868 0.003 0.000 0.900 291 T HN 0.175 nan 8.240 nan 0.000 0.503 292 A N 0.748 123.551 122.820 -0.028 0.000 2.251 292 A HA 0.471 4.791 4.320 0.000 0.000 0.209 292 A C 0.874 178.471 177.584 0.022 0.000 1.187 292 A CA -0.297 51.753 52.037 0.022 0.000 0.823 292 A CB -0.458 18.538 19.000 -0.005 0.000 0.846 292 A HN 0.612 nan 8.150 nan 0.000 0.486 293 I N 1.658 122.211 120.570 -0.029 0.000 2.301 293 I HA 0.249 4.419 4.170 0.000 0.000 0.292 293 I C -0.797 175.350 176.117 0.050 0.000 1.046 293 I CA -0.098 61.200 61.300 -0.003 0.000 1.282 293 I CB 1.026 38.959 38.000 -0.112 0.000 1.409 293 I HN 0.119 nan 8.210 nan 0.000 0.484 294 L N 6.721 128.037 121.223 0.155 0.000 2.317 294 L HA 0.495 4.835 4.340 0.000 0.000 0.281 294 L C 0.033 177.060 176.870 0.262 0.000 1.024 294 L CA -0.525 54.464 54.840 0.248 0.000 0.810 294 L CB 1.731 43.993 42.059 0.339 0.000 1.240 294 L HN 0.571 nan 8.230 nan 0.000 0.427 295 E N 3.683 124.041 120.200 0.263 0.000 2.145 295 E HA 0.399 4.749 4.350 0.000 0.000 0.270 295 E C -0.979 175.730 176.600 0.182 0.000 0.906 295 E CA -0.702 55.820 56.400 0.203 0.000 0.761 295 E CB 1.366 31.157 29.700 0.151 0.000 1.116 295 E HN 0.494 nan 8.360 nan 0.000 0.408 296 I N 5.582 126.210 120.570 0.096 0.000 2.379 296 I HA 0.138 4.308 4.170 0.000 0.000 0.290 296 I C -0.297 175.790 176.117 -0.049 0.000 1.063 296 I CA -0.327 60.910 61.300 -0.105 0.000 1.351 296 I CB 0.431 38.368 38.000 -0.105 0.000 1.410 296 I HN 0.453 nan 8.210 nan 0.000 0.505 297 I N 6.547 127.064 120.570 -0.088 0.000 2.330 297 I HA 0.163 4.334 4.170 0.000 0.000 0.289 297 I C 0.395 176.457 176.117 -0.091 0.000 1.001 297 I CA -0.249 61.034 61.300 -0.029 0.000 1.193 297 I CB 1.381 39.404 38.000 0.037 0.000 1.345 297 I HN 0.533 nan 8.210 nan 0.000 0.461 298 E N 6.843 127.008 120.200 -0.058 0.000 2.289 298 E HA 0.366 4.716 4.350 0.000 0.000 0.278 298 E C -0.888 175.686 176.600 -0.042 0.000 1.032 298 E CA -0.382 55.984 56.400 -0.057 0.000 0.854 298 E CB 0.773 30.451 29.700 -0.036 0.000 1.046 298 E HN 0.507 nan 8.360 nan 0.000 0.409 299 L N 0.000 121.211 121.223 -0.021 0.000 2.949 299 L HA 0.000 4.340 4.340 0.000 0.000 0.249 299 L CA 0.000 54.841 54.840 0.002 0.000 0.813 299 L CB 0.000 42.069 42.059 0.017 0.000 0.961 299 L HN 0.000 nan 8.230 nan 0.000 0.502