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 3pvs_1_D DATA FIRST_RESID 14 DATA SEQUENCE QPLAARMRPE NLAQYIGQQH LLAAGKPLPR AIEAGHLHSM ILWGPPGTGK DATA SEQUENCE TTLAEVIARY ANADVERISA VTSGVKEIRE AIERARQNRN AGRRTILFVD DATA SEQUENCE EVHRFNKSQQ DAFLPHIEDG TITFIGATTE NPSFELNSAL LSRARVYLLK DATA SEQUENCE SLSTEDIEQV LTQAMEDKTR GYGGQDIVLP DETRRAIAEL VNGDARRALN DATA SEQUENCE TLEMMADMAE VDDSGKRVLK PELLTEIXXX XXXXXXXKGD RFYDLISALH DATA SEQUENCE KSVRGSAPDA ALYWYARIIT AGGDPLYVAR RCLAIASEDV GNADPRAMQV DATA SEQUENCE AIAAWDCFTR VGPAEGERAI AQAIVYLACA PKSNAVYTAF KAALADARER DATA SEQUENCE PDYDVPVHLR NAPTKLMKEM GYGQEYRYAH DEANAYAAGE VYFPPEIAQT DATA SEQUENCE RYYFPTNRGL EGKIGEKLAW LAEQDQNSPI KRYR 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 14 Q HA 0.000 nan 4.340 nan 0.000 0.214 14 Q C 0.000 175.999 176.000 -0.001 0.000 1.003 14 Q CA 0.000 55.804 55.803 0.002 0.000 1.022 14 Q CB 0.000 28.743 28.738 0.008 0.000 1.108 15 P HA 0.137 nan 4.420 nan 0.000 0.273 15 P C 1.082 178.366 177.300 -0.027 0.000 1.250 15 P CA -0.190 62.907 63.100 -0.005 0.000 0.793 15 P CB 0.330 32.026 31.700 -0.006 0.000 1.011 16 L N 0.337 121.540 121.223 -0.034 0.000 1.990 16 L HA -0.289 4.032 4.340 -0.030 0.000 0.213 16 L C 2.146 178.956 176.870 -0.099 0.000 1.072 16 L CA 2.416 57.197 54.840 -0.098 0.000 0.755 16 L CB -1.057 40.928 42.059 -0.123 0.000 0.889 16 L HN 0.495 nan 8.230 nan 0.000 0.432 17 A N -0.198 122.581 122.820 -0.069 0.000 1.884 17 A HA -0.323 3.979 4.320 -0.030 0.000 0.219 17 A C 2.403 179.947 177.584 -0.068 0.000 1.197 17 A CA 2.513 54.510 52.037 -0.066 0.000 0.637 17 A CB -0.997 17.976 19.000 -0.046 0.000 0.827 17 A HN 0.596 nan 8.150 nan 0.000 0.450 18 A N -1.158 121.629 122.820 -0.055 0.000 1.898 18 A HA -0.101 4.201 4.320 -0.030 0.000 0.216 18 A C 2.230 179.779 177.584 -0.059 0.000 1.181 18 A CA 1.686 53.691 52.037 -0.053 0.000 0.620 18 A CB -0.433 18.543 19.000 -0.040 0.000 0.819 18 A HN 0.524 nan 8.150 nan 0.000 0.442 19 R N -1.523 118.939 120.500 -0.062 0.000 2.120 19 R HA -0.021 4.301 4.340 -0.030 0.000 0.234 19 R C 1.413 177.666 176.300 -0.079 0.000 1.123 19 R CA 1.442 57.503 56.100 -0.066 0.000 0.975 19 R CB -0.137 30.119 30.300 -0.073 0.000 0.866 19 R HN 0.346 nan 8.270 nan 0.000 0.446 20 M N 0.563 120.106 119.600 -0.095 0.000 2.494 20 M HA 0.072 4.534 4.480 -0.030 0.000 0.232 20 M C -0.193 176.056 176.300 -0.086 0.000 1.137 20 M CA 0.195 55.433 55.300 -0.103 0.000 1.012 20 M CB -0.097 32.424 32.600 -0.131 0.000 1.567 20 M HN -0.062 nan 8.290 nan 0.000 0.486 21 R N 1.689 122.145 120.500 -0.073 0.000 2.504 21 R HA 0.034 4.356 4.340 -0.030 0.000 0.291 21 R C -2.158 174.117 176.300 -0.042 0.000 0.974 21 R CA -0.884 55.179 56.100 -0.061 0.000 1.077 21 R CB -0.326 29.939 30.300 -0.057 0.000 0.926 21 R HN 0.063 nan 8.270 nan 0.000 0.407 22 P HA 0.052 nan 4.420 nan 0.000 0.274 22 P C -0.398 176.922 177.300 0.033 0.000 1.231 22 P CA -0.090 63.021 63.100 0.017 0.000 0.790 22 P CB 0.780 32.522 31.700 0.069 0.000 0.951 23 E N 0.153 120.364 120.200 0.018 0.000 2.485 23 E HA 0.059 4.391 4.350 -0.030 0.000 0.213 23 E C -0.001 176.575 176.600 -0.040 0.000 0.923 23 E CA 0.110 56.496 56.400 -0.022 0.000 1.054 23 E CB 0.326 29.996 29.700 -0.050 0.000 1.077 23 E HN 0.585 nan 8.360 nan 0.000 0.509 24 N N -1.606 117.115 118.700 0.034 0.000 2.853 24 N HA 0.175 4.897 4.740 -0.030 0.000 0.258 24 N C 0.052 175.693 175.510 0.219 0.000 1.444 24 N CA -0.670 52.442 53.050 0.103 0.000 0.837 24 N CB 0.444 38.934 38.487 0.004 0.000 1.489 24 N HN -0.208 nan 8.380 nan 0.000 0.529 25 L N -0.793 120.611 121.223 0.301 0.000 2.376 25 L HA 0.108 4.430 4.340 -0.030 0.000 0.219 25 L C 1.845 178.798 176.870 0.138 0.000 1.133 25 L CA 1.229 56.166 54.840 0.163 0.000 0.816 25 L CB -0.497 41.583 42.059 0.035 0.000 0.933 25 L HN 0.848 nan 8.230 nan 0.000 0.449 26 A N -0.892 122.001 122.820 0.122 0.000 2.169 26 A HA -0.073 4.228 4.320 -0.030 0.000 0.212 26 A C 1.996 179.622 177.584 0.070 0.000 1.153 26 A CA 0.503 52.588 52.037 0.080 0.000 0.756 26 A CB -0.042 18.994 19.000 0.060 0.000 0.813 26 A HN 0.451 nan 8.150 nan 0.000 0.471 27 Q N -2.111 117.741 119.800 0.085 0.000 2.384 27 Q HA 0.108 4.430 4.340 -0.030 0.000 0.207 27 Q C -0.461 175.571 176.000 0.053 0.000 0.904 27 Q CA -0.173 55.660 55.803 0.050 0.000 0.933 27 Q CB 0.199 28.955 28.738 0.030 0.000 1.077 27 Q HN 0.691 nan 8.270 nan 0.000 0.522 28 Y N 1.847 122.145 120.300 -0.002 0.000 2.393 28 Y HA 0.108 4.640 4.550 -0.030 0.000 0.338 28 Y C -0.410 175.482 175.900 -0.013 0.000 1.029 28 Y CA -0.778 57.316 58.100 -0.010 0.000 1.239 28 Y CB 0.515 38.971 38.460 -0.006 0.000 1.170 28 Y HN -0.069 nan 8.280 nan 0.000 0.515 29 I N 6.496 126.827 120.570 -0.399 0.000 2.325 29 I HA 0.263 4.415 4.170 -0.030 0.000 0.291 29 I C 0.873 176.896 176.117 -0.157 0.000 1.019 29 I CA -0.556 60.627 61.300 -0.195 0.000 1.302 29 I CB 0.521 38.413 38.000 -0.179 0.000 1.401 29 I HN 0.791 nan 8.210 nan 0.000 0.485 30 G N 5.924 114.739 108.800 0.024 0.000 2.444 30 G HA2 0.319 4.261 3.960 -0.030 0.000 0.268 30 G HA3 0.319 4.261 3.960 -0.030 0.000 0.268 30 G C -0.068 174.935 174.900 0.173 0.000 1.203 30 G CA -0.386 44.812 45.100 0.163 0.000 0.835 30 G HN 0.556 nan 8.290 nan 0.000 0.543 31 Q N 1.406 121.348 119.800 0.236 0.000 3.008 31 Q HA 0.105 4.427 4.340 -0.030 0.000 0.307 31 Q C 1.100 177.128 176.000 0.047 0.000 1.273 31 Q CA -0.421 55.483 55.803 0.167 0.000 1.091 31 Q CB 1.158 29.954 28.738 0.097 0.000 1.393 31 Q HN 0.609 nan 8.270 nan 0.000 0.521 32 Q N 0.448 120.323 119.800 0.125 0.000 2.170 32 Q HA -0.169 4.153 4.340 -0.030 0.000 0.203 32 Q C 1.768 177.792 176.000 0.040 0.000 0.976 32 Q CA 1.290 57.130 55.803 0.062 0.000 0.858 32 Q CB -0.006 28.773 28.738 0.069 0.000 0.907 32 Q HN 0.717 nan 8.270 nan 0.000 0.433 33 H N -0.632 118.440 119.070 0.004 0.000 2.457 33 H HA -0.068 4.470 4.556 -0.030 0.000 0.297 33 H C 1.801 177.133 175.328 0.007 0.000 1.092 33 H CA 0.961 57.010 56.048 0.001 0.000 1.309 33 H CB -0.506 29.254 29.762 -0.003 0.000 1.382 33 H HN 0.220 nan 8.280 nan 0.000 0.535 34 L N -0.227 120.623 121.223 -0.621 0.000 2.316 34 L HA 0.126 4.448 4.340 -0.030 0.000 0.207 34 L C 2.269 179.002 176.870 -0.228 0.000 1.070 34 L CA 0.267 54.868 54.840 -0.397 0.000 0.820 34 L CB 0.167 41.947 42.059 -0.465 0.000 0.992 34 L HN 0.128 nan 8.230 nan 0.000 0.466 35 L N -0.364 120.740 121.223 -0.199 0.000 2.616 35 L HA 0.306 4.628 4.340 -0.030 0.000 0.229 35 L C 1.091 177.903 176.870 -0.097 0.000 1.110 35 L CA -0.484 54.259 54.840 -0.161 0.000 0.884 35 L CB 0.037 41.993 42.059 -0.171 0.000 1.115 35 L HN 0.039 nan 8.230 nan 0.000 0.481 36 A N 1.516 124.298 122.820 -0.063 0.000 2.566 36 A HA 0.347 4.649 4.320 -0.030 0.000 0.245 36 A C 0.972 178.529 177.584 -0.045 0.000 1.056 36 A CA 0.222 52.239 52.037 -0.034 0.000 0.757 36 A CB -0.070 18.923 19.000 -0.012 0.000 0.979 36 A HN 0.318 nan 8.150 nan 0.000 0.508 37 A N 2.227 125.024 122.820 -0.038 0.000 2.609 37 A HA 0.436 4.737 4.320 -0.030 0.000 0.232 37 A C 1.844 179.403 177.584 -0.041 0.000 1.041 37 A CA 1.089 53.100 52.037 -0.044 0.000 0.753 37 A CB -0.645 18.337 19.000 -0.030 0.000 0.966 37 A HN 2.832 nan 8.150 nan 0.000 0.510 38 G N 1.428 110.198 108.800 -0.051 0.000 2.225 38 G HA2 -0.255 3.687 3.960 -0.030 0.000 0.254 38 G HA3 -0.255 3.687 3.960 -0.030 0.000 0.254 38 G C 0.476 175.348 174.900 -0.047 0.000 0.988 38 G CA 0.795 45.868 45.100 -0.045 0.000 0.625 38 G HN 0.906 nan 8.290 nan 0.000 0.527 39 K N 0.782 121.150 120.400 -0.052 0.000 2.149 39 K HA 0.310 4.612 4.320 -0.030 0.000 0.245 39 K C -1.345 175.220 176.600 -0.059 0.000 1.024 39 K CA -0.998 55.260 56.287 -0.049 0.000 0.899 39 K CB 0.675 33.144 32.500 -0.052 0.000 1.038 39 K HN -0.027 nan 8.250 nan 0.000 0.496 40 P HA -0.102 nan 4.420 nan 0.000 0.216 40 P C 1.349 178.616 177.300 -0.054 0.000 1.153 40 P CA 0.921 63.997 63.100 -0.039 0.000 0.844 40 P CB 0.193 31.890 31.700 -0.006 0.000 0.787 41 L N 0.092 121.279 121.223 -0.060 0.000 1.976 41 L HA -0.060 4.262 4.340 -0.030 0.000 0.209 41 L C -0.586 176.180 176.870 -0.174 0.000 1.071 41 L CA 2.386 57.148 54.840 -0.131 0.000 0.746 41 L CB -1.744 40.173 42.059 -0.236 0.000 0.890 41 L HN 0.050 nan 8.230 nan 0.000 0.432 42 P HA -0.160 nan 4.420 nan 0.000 0.218 42 P C 1.312 178.491 177.300 -0.201 0.000 1.149 42 P CA 1.307 64.278 63.100 -0.215 0.000 0.817 42 P CB -0.250 31.342 31.700 -0.180 0.000 0.785 43 R N -0.069 120.343 120.500 -0.147 0.000 2.105 43 R HA -0.071 4.251 4.340 -0.030 0.000 0.239 43 R C 2.417 178.630 176.300 -0.145 0.000 1.135 43 R CA 1.635 57.655 56.100 -0.134 0.000 0.967 43 R CB -0.851 29.385 30.300 -0.108 0.000 0.861 43 R HN 0.159 nan 8.270 nan 0.000 0.442 44 A N 1.095 123.837 122.820 -0.130 0.000 1.872 44 A HA -0.099 4.203 4.320 -0.030 0.000 0.214 44 A C 2.125 179.662 177.584 -0.079 0.000 1.187 44 A CA 0.941 52.923 52.037 -0.091 0.000 0.614 44 A CB -0.391 18.587 19.000 -0.038 0.000 0.826 44 A HN 0.146 nan 8.150 nan 0.000 0.442 45 I N -0.651 119.821 120.570 -0.165 0.000 2.091 45 I HA -0.297 3.855 4.170 -0.030 0.000 0.239 45 I C 2.527 178.453 176.117 -0.318 0.000 1.061 45 I CA 2.020 63.174 61.300 -0.243 0.000 1.317 45 I CB -0.390 37.380 38.000 -0.385 0.000 1.031 45 I HN 0.366 nan 8.210 nan 0.000 0.401 46 E N 0.457 120.407 120.200 -0.416 0.000 2.265 46 E HA -0.165 4.167 4.350 -0.030 0.000 0.196 46 E C 1.946 178.519 176.600 -0.045 0.000 0.996 46 E CA 1.092 57.300 56.400 -0.321 0.000 0.832 46 E CB -0.024 29.529 29.700 -0.246 0.000 0.756 46 E HN 0.506 nan 8.360 nan 0.000 0.491 47 A N -0.523 122.280 122.820 -0.028 0.000 2.218 47 A HA 0.279 4.581 4.320 -0.030 0.000 0.209 47 A C 1.629 179.345 177.584 0.220 0.000 1.168 47 A CA 0.690 52.770 52.037 0.072 0.000 0.804 47 A CB -0.325 18.642 19.000 -0.054 0.000 0.834 47 A HN 0.311 nan 8.150 nan 0.000 0.482 48 G N -0.414 108.485 108.800 0.165 0.000 2.221 48 G HA2 -0.245 3.697 3.960 -0.030 0.000 0.265 48 G HA3 -0.245 3.697 3.960 -0.030 0.000 0.265 48 G C -0.109 174.884 174.900 0.155 0.000 1.041 48 G CA 0.311 45.506 45.100 0.160 0.000 0.807 48 G HN 0.752 nan 8.290 nan 0.000 0.502 49 H N -0.168 118.917 119.070 0.024 0.000 2.820 49 H HA 0.338 4.875 4.556 -0.030 0.000 0.278 49 H C 0.888 176.253 175.328 0.061 0.000 1.142 49 H CA -0.499 55.571 56.048 0.038 0.000 1.346 49 H CB 0.593 30.369 29.762 0.023 0.000 1.438 49 H HN 0.205 nan 8.280 nan 0.000 0.473 50 L N 3.752 125.037 121.223 0.103 0.000 2.380 50 L HA 0.161 4.483 4.340 -0.030 0.000 0.273 50 L C 0.090 177.077 176.870 0.196 0.000 1.138 50 L CA 0.190 55.101 54.840 0.119 0.000 0.832 50 L CB 0.417 42.518 42.059 0.071 0.000 1.124 50 L HN 0.591 nan 8.230 nan 0.000 0.454 51 H N 0.781 119.903 119.070 0.087 0.000 2.974 51 H HA 0.326 4.864 4.556 -0.030 0.000 0.366 51 H C -0.593 174.809 175.328 0.123 0.000 1.155 51 H CA -0.449 55.660 56.048 0.103 0.000 1.186 51 H CB 1.743 31.573 29.762 0.114 0.000 1.799 51 H HN 0.583 nan 8.280 nan 0.000 0.541 52 S N 3.674 119.292 115.700 -0.136 0.000 2.573 52 S HA 0.318 4.770 4.470 -0.030 0.000 0.277 52 S C -0.322 174.381 174.600 0.172 0.000 1.346 52 S CA 0.104 58.327 58.200 0.037 0.000 1.034 52 S CB 0.136 63.335 63.200 -0.001 0.000 0.879 52 S HN 0.497 nan 8.310 nan 0.000 0.528 53 M N 2.598 122.337 119.600 0.232 0.000 2.465 53 M HA 0.435 4.897 4.480 -0.030 0.000 0.284 53 M C -1.673 174.778 176.300 0.252 0.000 1.212 53 M CA -0.542 54.926 55.300 0.280 0.000 0.910 53 M CB 1.791 34.556 32.600 0.275 0.000 1.725 53 M HN 0.327 nan 8.290 nan 0.000 0.477 54 I N 3.868 124.586 120.570 0.246 0.000 2.378 54 I HA 0.485 4.637 4.170 -0.030 0.000 0.291 54 I C -0.810 175.458 176.117 0.252 0.000 0.992 54 I CA -0.513 60.908 61.300 0.202 0.000 1.154 54 I CB 1.349 39.436 38.000 0.144 0.000 1.315 54 I HN 0.603 nan 8.210 nan 0.000 0.448 55 L N 5.861 127.215 121.223 0.217 0.000 2.305 55 L HA 0.412 4.734 4.340 -0.030 0.000 0.284 55 L C -1.042 176.007 176.870 0.299 0.000 1.013 55 L CA -0.497 54.500 54.840 0.262 0.000 0.819 55 L CB 1.805 43.993 42.059 0.216 0.000 1.227 55 L HN 0.549 nan 8.230 nan 0.000 0.417 56 W N 4.393 125.750 121.300 0.095 0.000 2.411 56 W HA 0.754 5.395 4.660 -0.030 0.000 0.317 56 W C -0.349 176.206 176.519 0.060 0.000 1.030 56 W CA -1.222 56.154 57.345 0.052 0.000 1.239 56 W CB 1.657 31.128 29.460 0.019 0.000 1.304 56 W HN 0.489 nan 8.180 nan 0.000 0.437 57 G N 6.646 115.594 108.800 0.246 0.000 2.556 57 G HA2 0.438 4.380 3.960 -0.030 0.000 0.294 57 G HA3 0.438 4.380 3.960 -0.030 0.000 0.294 57 G C -3.205 171.754 174.900 0.098 0.000 1.516 57 G CA -1.062 44.055 45.100 0.029 0.000 0.824 57 G HN 0.149 nan 8.290 nan 0.000 0.535 58 P HA 0.290 nan 4.420 nan 0.000 0.271 58 P C -2.661 174.677 177.300 0.062 0.000 1.244 58 P CA -1.144 61.989 63.100 0.056 0.000 0.793 58 P CB -0.261 31.450 31.700 0.017 0.000 0.984 59 P HA 0.033 nan 4.420 nan 0.000 0.264 59 P C 0.836 178.159 177.300 0.037 0.000 1.183 59 P CA 1.449 64.582 63.100 0.055 0.000 0.763 59 P CB -0.380 31.348 31.700 0.046 0.000 0.807 60 G N 2.223 111.045 108.800 0.037 0.000 2.198 60 G HA2 -0.240 3.702 3.960 -0.030 0.000 0.257 60 G HA3 -0.240 3.702 3.960 -0.030 0.000 0.257 60 G C 0.550 175.454 174.900 0.008 0.000 1.042 60 G CA 0.429 45.538 45.100 0.014 0.000 0.791 60 G HN 0.596 nan 8.290 nan 0.000 0.502 61 T N -2.378 112.197 114.554 0.035 0.000 3.086 61 T HA 0.470 4.802 4.350 -0.030 0.000 0.250 61 T C 1.871 176.609 174.700 0.064 0.000 1.074 61 T CA 0.955 63.079 62.100 0.041 0.000 0.988 61 T CB 0.766 69.670 68.868 0.060 0.000 0.988 61 T HN 2.124 nan 8.240 nan 0.000 0.530 62 G N 1.826 110.659 108.800 0.056 0.000 2.203 62 G HA2 -0.235 3.707 3.960 -0.030 0.000 0.231 62 G HA3 -0.235 3.707 3.960 -0.030 0.000 0.231 62 G C 0.534 175.551 174.900 0.194 0.000 1.058 62 G CA 0.243 45.396 45.100 0.088 0.000 0.781 62 G HN 0.496 nan 8.290 nan 0.000 0.496 63 K N -0.666 119.821 120.400 0.145 0.000 1.995 63 K HA 0.010 4.312 4.320 -0.030 0.000 0.207 63 K C 2.705 179.359 176.600 0.089 0.000 1.041 63 K CA 1.683 58.078 56.287 0.180 0.000 0.942 63 K CB -0.355 32.293 32.500 0.247 0.000 0.731 63 K HN 0.271 nan 8.250 nan 0.000 0.439 64 T N 1.090 115.623 114.554 -0.034 0.000 2.624 64 T HA -0.219 4.113 4.350 -0.030 0.000 0.268 64 T C 2.118 176.614 174.700 -0.340 0.000 1.041 64 T CA 2.340 64.139 62.100 -0.501 0.000 1.159 64 T CB -0.731 67.940 68.868 -0.327 0.000 0.863 64 T HN 0.534 nan 8.240 nan 0.000 0.434 65 T N 1.243 115.736 114.554 -0.103 0.000 2.821 65 T HA 0.048 4.379 4.350 -0.030 0.000 0.267 65 T C 1.964 176.703 174.700 0.065 0.000 1.046 65 T CA 0.561 62.654 62.100 -0.011 0.000 1.139 65 T CB -0.580 68.317 68.868 0.049 0.000 0.871 65 T HN 0.200 nan 8.240 nan 0.000 0.454 66 L N 1.237 122.531 121.223 0.120 0.000 2.017 66 L HA -0.002 4.320 4.340 -0.030 0.000 0.208 66 L C 2.994 179.815 176.870 -0.081 0.000 1.073 66 L CA 2.111 56.927 54.840 -0.039 0.000 0.745 66 L CB -1.376 40.611 42.059 -0.120 0.000 0.894 66 L HN 0.438 nan 8.230 nan 0.000 0.432 67 A N -0.117 122.656 122.820 -0.079 0.000 1.917 67 A HA -0.268 4.034 4.320 -0.030 0.000 0.219 67 A C 2.014 179.547 177.584 -0.086 0.000 1.182 67 A CA 1.944 53.938 52.037 -0.071 0.000 0.633 67 A CB -0.543 18.399 19.000 -0.097 0.000 0.819 67 A HN 0.615 nan 8.150 nan 0.000 0.448 68 E N -0.523 119.599 120.200 -0.130 0.000 2.077 68 E HA -0.123 4.209 4.350 -0.030 0.000 0.193 68 E C 2.018 178.602 176.600 -0.027 0.000 0.989 68 E CA 1.271 57.618 56.400 -0.088 0.000 0.800 68 E CB -0.309 29.328 29.700 -0.106 0.000 0.746 68 E HN 0.405 nan 8.360 nan 0.000 0.452 69 V N 1.614 121.530 119.914 0.004 0.000 2.287 69 V HA -0.278 3.824 4.120 -0.030 0.000 0.248 69 V C 2.275 178.460 176.094 0.151 0.000 1.053 69 V CA 1.595 63.937 62.300 0.071 0.000 1.027 69 V CB -0.419 31.457 31.823 0.087 0.000 0.646 69 V HN 0.266 nan 8.190 nan 0.000 0.447 70 I N 0.376 120.986 120.570 0.066 0.000 2.163 70 I HA -0.300 3.852 4.170 -0.030 0.000 0.243 70 I C 2.679 178.854 176.117 0.097 0.000 1.085 70 I CA 1.647 62.991 61.300 0.073 0.000 1.347 70 I CB -0.620 37.379 38.000 -0.001 0.000 1.044 70 I HN 0.308 nan 8.210 nan 0.000 0.408 71 A N 0.950 123.799 122.820 0.048 0.000 1.908 71 A HA -0.240 4.062 4.320 -0.030 0.000 0.218 71 A C 2.365 179.967 177.584 0.029 0.000 1.181 71 A CA 1.766 53.823 52.037 0.034 0.000 0.627 71 A CB -0.636 18.368 19.000 0.007 0.000 0.818 71 A HN 0.372 nan 8.150 nan 0.000 0.445 72 R N -2.063 118.439 120.500 0.004 0.000 2.092 72 R HA -0.122 4.200 4.340 -0.030 0.000 0.231 72 R C 1.868 178.117 176.300 -0.085 0.000 1.119 72 R CA 1.598 57.656 56.100 -0.069 0.000 0.970 72 R CB -0.479 29.732 30.300 -0.147 0.000 0.864 72 R HN 0.663 nan 8.270 nan 0.000 0.440 73 Y N 0.173 120.464 120.300 -0.015 0.000 2.439 73 Y HA -0.051 4.481 4.550 -0.030 0.000 0.292 73 Y C 2.220 178.122 175.900 0.004 0.000 1.130 73 Y CA 0.996 59.091 58.100 -0.007 0.000 1.254 73 Y CB 0.105 38.558 38.460 -0.013 0.000 1.000 73 Y HN 0.115 nan 8.280 nan 0.000 0.554 74 A N -0.746 122.156 122.820 0.137 0.000 2.303 74 A HA 0.124 4.425 4.320 -0.030 0.000 0.217 74 A C 0.816 178.430 177.584 0.050 0.000 1.205 74 A CA 0.451 52.543 52.037 0.091 0.000 0.875 74 A CB -0.219 18.826 19.000 0.076 0.000 0.910 74 A HN 0.400 nan 8.150 nan 0.000 0.501 75 N N -1.558 117.162 118.700 0.032 0.000 2.756 75 N HA -0.155 4.567 4.740 -0.030 0.000 0.248 75 N C -0.309 175.208 175.510 0.012 0.000 1.062 75 N CA 0.873 53.929 53.050 0.010 0.000 0.696 75 N CB -1.544 36.949 38.487 0.010 0.000 0.946 75 N HN 0.870 nan 8.380 nan 0.000 0.548 76 A N -0.182 122.648 122.820 0.015 0.000 2.384 76 A HA 0.679 4.981 4.320 -0.030 0.000 0.312 76 A C -0.302 177.288 177.584 0.011 0.000 1.113 76 A CA -0.682 51.365 52.037 0.017 0.000 0.779 76 A CB 1.028 20.044 19.000 0.027 0.000 1.307 76 A HN 0.286 nan 8.150 nan 0.000 0.436 77 D N -0.219 120.189 120.400 0.013 0.000 2.387 77 D HA 0.521 5.143 4.640 -0.030 0.000 0.251 77 D C -0.615 175.694 176.300 0.014 0.000 1.141 77 D CA 0.081 54.087 54.000 0.010 0.000 0.987 77 D CB 1.656 42.464 40.800 0.013 0.000 1.116 77 D HN 0.177 nan 8.370 nan 0.000 0.491 78 V N 0.481 120.400 119.914 0.009 0.000 2.709 78 V HA 0.293 4.395 4.120 -0.030 0.000 0.308 78 V C -0.285 175.822 176.094 0.022 0.000 1.062 78 V CA -0.797 61.510 62.300 0.012 0.000 0.901 78 V CB 1.965 33.778 31.823 -0.017 0.000 1.003 78 V HN 0.532 nan 8.190 nan 0.000 0.425 79 E N 4.137 124.363 120.200 0.043 0.000 2.222 79 E HA 0.725 5.057 4.350 -0.030 0.000 0.267 79 E C -1.084 175.569 176.600 0.090 0.000 0.884 79 E CA -1.081 55.352 56.400 0.054 0.000 0.764 79 E CB 2.701 32.435 29.700 0.057 0.000 1.169 79 E HN 0.483 nan 8.360 nan 0.000 0.413 80 R N 2.368 122.925 120.500 0.096 0.000 2.532 80 R HA 0.665 4.987 4.340 -0.030 0.000 0.295 80 R C -0.620 175.761 176.300 0.134 0.000 0.968 80 R CA -0.649 55.554 56.100 0.172 0.000 0.916 80 R CB 1.516 31.889 30.300 0.121 0.000 1.124 80 R HN 0.586 nan 8.270 nan 0.000 0.463 81 I N -0.089 120.563 120.570 0.137 0.000 3.006 81 I HA 0.212 4.364 4.170 -0.030 0.000 0.306 81 I C -1.097 175.045 176.117 0.042 0.000 1.250 81 I CA -0.496 60.863 61.300 0.098 0.000 0.996 81 I CB 2.675 40.755 38.000 0.134 0.000 1.261 81 I HN 0.489 nan 8.210 nan 0.000 0.442 82 S N 3.017 118.731 115.700 0.024 0.000 2.519 82 S HA 0.589 5.041 4.470 -0.030 0.000 0.309 82 S C 0.550 175.061 174.600 -0.149 0.000 1.100 82 S CA -0.080 58.082 58.200 -0.064 0.000 1.059 82 S CB 1.759 64.946 63.200 -0.022 0.000 1.008 82 S HN 0.715 nan 8.310 nan 0.000 0.478 83 A N 4.346 126.908 122.820 -0.430 0.000 2.259 83 A HA 0.109 4.411 4.320 -0.030 0.000 0.212 83 A C 1.502 178.898 177.584 -0.313 0.000 1.178 83 A CA 0.987 52.545 52.037 -0.799 0.000 0.734 83 A CB -0.479 17.709 19.000 -1.353 0.000 0.774 83 A HN 0.725 nan 8.150 nan 0.000 0.481 84 V N -0.400 119.414 119.914 -0.167 0.000 2.341 84 V HA -0.089 4.013 4.120 -0.030 0.000 0.240 84 V C 2.444 178.531 176.094 -0.012 0.000 1.035 84 V CA 2.124 64.376 62.300 -0.080 0.000 1.033 84 V CB -0.479 31.309 31.823 -0.058 0.000 0.678 84 V HN 0.725 nan 8.190 nan 0.000 0.464 85 T N -2.398 112.160 114.554 0.007 0.000 3.273 85 T HA 0.239 4.571 4.350 -0.030 0.000 0.254 85 T C 0.309 175.052 174.700 0.072 0.000 1.002 85 T CA -0.100 62.022 62.100 0.036 0.000 0.913 85 T CB -0.052 68.833 68.868 0.028 0.000 1.056 85 T HN 0.185 nan 8.240 nan 0.000 0.576 86 S N 0.142 115.913 115.700 0.118 0.000 2.502 86 S HA 0.777 5.229 4.470 -0.030 0.000 0.304 86 S C 0.422 175.170 174.600 0.246 0.000 1.097 86 S CA -0.813 57.505 58.200 0.197 0.000 1.045 86 S CB 1.753 65.133 63.200 0.300 0.000 1.019 86 S HN 0.674 nan 8.310 nan 0.000 0.481 87 G N 0.475 109.364 108.800 0.149 0.000 3.119 87 G HA2 0.497 4.439 3.960 -0.030 0.000 0.206 87 G HA3 0.497 4.439 3.960 -0.030 0.000 0.206 87 G C 1.123 176.032 174.900 0.016 0.000 1.313 87 G CA -0.262 44.893 45.100 0.092 0.000 1.010 87 G HN 0.652 nan 8.290 nan 0.000 0.578 88 V N -0.431 119.459 119.914 -0.040 0.000 2.370 88 V HA -0.214 3.888 4.120 -0.030 0.000 0.252 88 V C 2.564 178.627 176.094 -0.053 0.000 1.068 88 V CA 2.614 64.865 62.300 -0.082 0.000 1.061 88 V CB -0.910 30.868 31.823 -0.075 0.000 0.656 88 V HN 0.682 nan 8.190 nan 0.000 0.455 89 K N 0.896 121.287 120.400 -0.015 0.000 2.026 89 K HA -0.216 4.086 4.320 -0.030 0.000 0.208 89 K C 2.261 178.866 176.600 0.009 0.000 1.048 89 K CA 1.953 58.237 56.287 -0.003 0.000 0.929 89 K CB -0.159 32.348 32.500 0.011 0.000 0.713 89 K HN 0.761 nan 8.250 nan 0.000 0.439 90 E N 0.438 120.660 120.200 0.038 0.000 2.230 90 E HA -0.102 4.230 4.350 -0.030 0.000 0.192 90 E C 2.157 178.807 176.600 0.083 0.000 0.987 90 E CA 0.524 56.964 56.400 0.066 0.000 0.841 90 E CB -0.251 29.506 29.700 0.094 0.000 0.783 90 E HN 0.411 nan 8.360 nan 0.000 0.481 91 I N 1.404 122.009 120.570 0.058 0.000 2.163 91 I HA -0.250 3.902 4.170 -0.030 0.000 0.243 91 I C 2.713 178.784 176.117 -0.076 0.000 1.085 91 I CA 1.263 62.565 61.300 0.003 0.000 1.347 91 I CB -0.161 37.712 38.000 -0.212 0.000 1.044 91 I HN 0.020 nan 8.210 nan 0.000 0.408 92 R N -0.023 120.423 120.500 -0.089 0.000 2.115 92 R HA -0.114 4.208 4.340 -0.030 0.000 0.226 92 R C 2.153 178.421 176.300 -0.055 0.000 1.100 92 R CA 0.757 56.799 56.100 -0.097 0.000 0.980 92 R CB -0.231 30.022 30.300 -0.077 0.000 0.875 92 R HN 0.394 nan 8.270 nan 0.000 0.445 93 E N 0.995 121.186 120.200 -0.016 0.000 2.028 93 E HA -0.113 4.219 4.350 -0.030 0.000 0.191 93 E C 1.976 178.586 176.600 0.016 0.000 0.988 93 E CA 1.184 57.587 56.400 0.004 0.000 0.799 93 E CB -0.022 29.691 29.700 0.022 0.000 0.755 93 E HN 0.233 nan 8.360 nan 0.000 0.447 94 A N 1.509 124.357 122.820 0.048 0.000 1.873 94 A HA -0.219 4.082 4.320 -0.030 0.000 0.218 94 A C 2.351 179.961 177.584 0.043 0.000 1.193 94 A CA 1.727 53.810 52.037 0.077 0.000 0.629 94 A CB -0.923 18.172 19.000 0.159 0.000 0.826 94 A HN 0.265 nan 8.150 nan 0.000 0.447 95 I N -0.407 120.159 120.570 -0.006 0.000 2.118 95 I HA -0.292 3.859 4.170 -0.030 0.000 0.241 95 I C 2.524 178.568 176.117 -0.122 0.000 1.070 95 I CA 1.714 62.928 61.300 -0.142 0.000 1.327 95 I CB -0.393 37.391 38.000 -0.361 0.000 1.034 95 I HN 0.295 nan 8.210 nan 0.000 0.405 96 E N 0.197 120.348 120.200 -0.081 0.000 2.153 96 E HA -0.206 4.126 4.350 -0.030 0.000 0.194 96 E C 2.205 178.796 176.600 -0.015 0.000 0.988 96 E CA 0.829 57.202 56.400 -0.045 0.000 0.811 96 E CB -0.295 29.388 29.700 -0.029 0.000 0.746 96 E HN 0.236 nan 8.360 nan 0.000 0.466 97 R N 0.764 121.262 120.500 -0.003 0.000 2.073 97 R HA 0.081 4.403 4.340 -0.030 0.000 0.229 97 R C 2.033 178.343 176.300 0.018 0.000 1.120 97 R CA 1.235 57.343 56.100 0.012 0.000 0.967 97 R CB -0.844 29.469 30.300 0.022 0.000 0.862 97 R HN 0.142 nan 8.270 nan 0.000 0.436 98 A N 0.904 123.736 122.820 0.020 0.000 1.940 98 A HA -0.155 4.147 4.320 -0.030 0.000 0.219 98 A C 2.191 179.793 177.584 0.030 0.000 1.176 98 A CA 1.418 53.474 52.037 0.032 0.000 0.631 98 A CB -0.410 18.618 19.000 0.045 0.000 0.814 98 A HN 0.097 nan 8.150 nan 0.000 0.446 99 R N 0.112 120.622 120.500 0.016 0.000 2.081 99 R HA -0.103 4.219 4.340 -0.030 0.000 0.235 99 R C 2.224 178.540 176.300 0.026 0.000 1.131 99 R CA 1.997 58.113 56.100 0.027 0.000 0.960 99 R CB -0.821 29.490 30.300 0.018 0.000 0.856 99 R HN 0.783 nan 8.270 nan 0.000 0.436 100 Q N -0.613 119.198 119.800 0.019 0.000 2.172 100 Q HA -0.086 4.235 4.340 -0.030 0.000 0.200 100 Q C 1.733 177.745 176.000 0.020 0.000 0.964 100 Q CA 1.306 57.120 55.803 0.018 0.000 0.855 100 Q CB -0.204 28.543 28.738 0.014 0.000 0.918 100 Q HN 0.240 nan 8.270 nan 0.000 0.444 101 N N 1.246 119.959 118.700 0.022 0.000 2.188 101 N HA -0.168 4.554 4.740 -0.030 0.000 0.184 101 N C 1.611 177.135 175.510 0.024 0.000 1.018 101 N CA 1.037 54.100 53.050 0.022 0.000 0.858 101 N CB -0.025 38.476 38.487 0.024 0.000 0.989 101 N HN 0.149 nan 8.380 nan 0.000 0.426 102 R N 0.187 120.705 120.500 0.030 0.000 2.081 102 R HA -0.033 4.289 4.340 -0.030 0.000 0.235 102 R C 0.894 177.209 176.300 0.026 0.000 1.131 102 R CA 1.463 57.582 56.100 0.032 0.000 0.960 102 R CB -0.197 30.128 30.300 0.043 0.000 0.856 102 R HN 0.221 nan 8.270 nan 0.000 0.436 103 N N 0.447 119.162 118.700 0.025 0.000 2.459 103 N HA -0.073 4.649 4.740 -0.030 0.000 0.181 103 N C 0.964 176.484 175.510 0.016 0.000 1.046 103 N CA 1.153 54.215 53.050 0.020 0.000 0.904 103 N CB 0.109 38.607 38.487 0.019 0.000 0.964 103 N HN 0.339 nan 8.380 nan 0.000 0.444 104 A N -0.345 122.485 122.820 0.016 0.000 2.275 104 A HA 0.470 4.772 4.320 -0.030 0.000 0.212 104 A C 1.340 178.932 177.584 0.013 0.000 1.201 104 A CA 0.490 52.535 52.037 0.013 0.000 0.843 104 A CB -0.200 18.808 19.000 0.013 0.000 0.873 104 A HN 0.232 nan 8.150 nan 0.000 0.492 105 G N -0.350 108.459 108.800 0.015 0.000 2.142 105 G HA2 -0.192 3.750 3.960 -0.030 0.000 0.225 105 G HA3 -0.192 3.750 3.960 -0.030 0.000 0.225 105 G C 0.030 174.938 174.900 0.014 0.000 1.015 105 G CA 0.133 45.241 45.100 0.014 0.000 0.716 105 G HN 0.547 nan 8.290 nan 0.000 0.508 106 R N -0.859 119.651 120.500 0.017 0.000 2.892 106 R HA 0.711 5.033 4.340 -0.030 0.000 0.265 106 R C 0.131 176.444 176.300 0.021 0.000 1.025 106 R CA -0.961 55.149 56.100 0.016 0.000 0.982 106 R CB 1.343 31.652 30.300 0.015 0.000 1.185 106 R HN 0.240 nan 8.270 nan 0.000 0.484 107 R N -0.001 120.512 120.500 0.021 0.000 2.598 107 R HA 0.475 4.797 4.340 -0.030 0.000 0.279 107 R C -0.545 175.774 176.300 0.032 0.000 0.984 107 R CA -0.366 55.751 56.100 0.027 0.000 0.999 107 R CB 1.780 32.094 30.300 0.024 0.000 1.114 107 R HN 0.458 nan 8.270 nan 0.000 0.493 108 T N 2.318 116.897 114.554 0.041 0.000 2.879 108 T HA 0.416 4.747 4.350 -0.030 0.000 0.290 108 T C -0.220 174.511 174.700 0.052 0.000 0.993 108 T CA -0.576 61.551 62.100 0.045 0.000 0.975 108 T CB 1.073 69.971 68.868 0.050 0.000 0.981 108 T HN 0.318 nan 8.240 nan 0.000 0.439 109 I N 3.633 124.229 120.570 0.044 0.000 2.315 109 I HA 0.270 4.422 4.170 -0.030 0.000 0.291 109 I C -0.577 175.563 176.117 0.039 0.000 1.006 109 I CA -0.793 60.533 61.300 0.044 0.000 1.265 109 I CB 1.063 39.089 38.000 0.043 0.000 1.387 109 I HN 0.224 nan 8.210 nan 0.000 0.475 110 L N 8.909 130.137 121.223 0.008 0.000 2.272 110 L HA 0.379 4.701 4.340 -0.030 0.000 0.284 110 L C -0.929 175.823 176.870 -0.196 0.000 1.045 110 L CA -0.272 54.546 54.840 -0.037 0.000 0.842 110 L CB 0.384 42.443 42.059 -0.001 0.000 1.224 110 L HN 0.336 nan 8.230 nan 0.000 0.430 111 F N 5.478 125.286 119.950 -0.236 0.000 2.394 111 F HA 0.551 5.060 4.527 -0.030 0.000 0.340 111 F C -0.433 175.180 175.800 -0.312 0.000 1.105 111 F CA -0.370 57.455 58.000 -0.292 0.000 1.124 111 F CB 1.242 40.146 39.000 -0.160 0.000 1.145 111 F HN 0.153 nan 8.300 nan 0.000 0.505 112 V N 5.773 124.994 119.914 -1.156 0.000 2.409 112 V HA 0.185 4.286 4.120 -0.030 0.000 0.290 112 V C -0.620 174.957 176.094 -0.861 0.000 1.017 112 V CA -0.848 60.983 62.300 -0.781 0.000 0.841 112 V CB 1.183 32.646 31.823 -0.601 0.000 1.003 112 V HN 0.694 nan 8.190 nan 0.000 0.426 113 D N 3.413 123.508 120.400 -0.507 0.000 2.339 113 D HA 0.188 4.810 4.640 -0.030 0.000 0.245 113 D C 0.810 176.962 176.300 -0.247 0.000 1.115 113 D CA 0.311 54.149 54.000 -0.270 0.000 0.917 113 D CB 0.731 41.557 40.800 0.042 0.000 1.192 113 D HN 0.609 nan 8.370 nan 0.000 0.428 114 E N 1.289 121.413 120.200 -0.127 0.000 2.294 114 E HA -0.186 4.146 4.350 -0.030 0.000 0.228 114 E C 1.550 178.003 176.600 -0.245 0.000 1.253 114 E CA 0.681 57.028 56.400 -0.088 0.000 0.716 114 E CB -1.912 27.721 29.700 -0.112 0.000 1.184 114 E HN 0.445 nan 8.360 nan 0.000 0.374 115 V N -0.841 118.958 119.914 -0.191 0.000 2.428 115 V HA -0.361 3.741 4.120 -0.030 0.000 0.255 115 V C 2.513 178.556 176.094 -0.086 0.000 1.080 115 V CA 2.472 64.668 62.300 -0.174 0.000 1.083 115 V CB -1.160 30.680 31.823 0.029 0.000 0.665 115 V HN 0.631 nan 8.190 nan 0.000 0.461 116 H N 0.828 119.858 119.070 -0.067 0.000 2.543 116 H HA -0.040 4.498 4.556 -0.030 0.000 0.286 116 H C 1.974 177.303 175.328 0.002 0.000 1.037 116 H CA 1.376 57.413 56.048 -0.018 0.000 1.250 116 H CB -0.451 29.291 29.762 -0.033 0.000 1.373 116 H HN 0.372 nan 8.280 nan 0.000 0.580 117 R N 0.405 120.577 120.500 -0.547 0.000 2.240 117 R HA 0.125 4.446 4.340 -0.030 0.000 0.203 117 R C 0.395 176.673 176.300 -0.037 0.000 1.011 117 R CA -0.162 55.720 56.100 -0.364 0.000 1.007 117 R CB -0.323 29.715 30.300 -0.437 0.000 0.911 117 R HN 0.285 nan 8.270 nan 0.000 0.468 118 F N 2.559 122.481 119.950 -0.046 0.000 2.484 118 F HA 0.005 4.514 4.527 -0.030 0.000 0.360 118 F C 1.078 176.893 175.800 0.025 0.000 1.101 118 F CA -0.871 57.142 58.000 0.023 0.000 1.251 118 F CB 0.560 39.617 39.000 0.095 0.000 1.132 118 F HN 0.120 nan 8.300 nan 0.000 0.570 119 N N 1.954 120.784 118.700 0.217 0.000 2.408 119 N HA 0.139 4.861 4.740 -0.030 0.000 0.260 119 N C 0.709 176.264 175.510 0.074 0.000 1.242 119 N CA -0.894 52.220 53.050 0.107 0.000 0.959 119 N CB 0.967 39.490 38.487 0.060 0.000 1.201 119 N HN 0.608 nan 8.380 nan 0.000 0.511 120 K N 0.133 120.562 120.400 0.048 0.000 2.089 120 K HA -0.299 4.003 4.320 -0.030 0.000 0.210 120 K C 1.839 178.440 176.600 0.002 0.000 1.048 120 K CA 2.078 58.383 56.287 0.029 0.000 0.926 120 K CB -0.381 32.129 32.500 0.016 0.000 0.714 120 K HN 0.605 nan 8.250 nan 0.000 0.448 121 S N -0.337 115.350 115.700 -0.021 0.000 2.414 121 S HA -0.096 4.356 4.470 -0.030 0.000 0.227 121 S C 1.909 176.445 174.600 -0.106 0.000 1.022 121 S CA 0.860 59.027 58.200 -0.055 0.000 0.958 121 S CB -0.126 63.042 63.200 -0.054 0.000 0.797 121 S HN 0.477 nan 8.310 nan 0.000 0.493 122 Q N 0.351 120.071 119.800 -0.133 0.000 2.119 122 Q HA -0.088 4.234 4.340 -0.030 0.000 0.201 122 Q C 2.490 178.358 176.000 -0.219 0.000 0.972 122 Q CA 1.455 57.076 55.803 -0.303 0.000 0.847 122 Q CB -0.179 28.271 28.738 -0.480 0.000 0.903 122 Q HN 0.686 nan 8.270 nan 0.000 0.433 123 Q N 0.526 120.332 119.800 0.010 0.000 2.096 123 Q HA -0.190 4.132 4.340 -0.030 0.000 0.204 123 Q C 1.551 177.615 176.000 0.107 0.000 0.982 123 Q CA 1.241 57.149 55.803 0.175 0.000 0.850 123 Q CB -0.021 28.797 28.738 0.133 0.000 0.901 123 Q HN 0.386 nan 8.270 nan 0.000 0.422 124 D N 0.589 120.987 120.400 -0.005 0.000 2.182 124 D HA -0.139 4.483 4.640 -0.030 0.000 0.201 124 D C 1.702 177.961 176.300 -0.068 0.000 0.986 124 D CA 1.210 55.190 54.000 -0.034 0.000 0.847 124 D CB -0.194 40.575 40.800 -0.050 0.000 0.942 124 D HN 0.263 nan 8.370 nan 0.000 0.467 125 A N -0.057 122.658 122.820 -0.175 0.000 2.076 125 A HA -0.165 4.137 4.320 -0.030 0.000 0.220 125 A C 1.753 179.208 177.584 -0.216 0.000 1.160 125 A CA 0.919 52.796 52.037 -0.267 0.000 0.653 125 A CB -0.766 17.958 19.000 -0.459 0.000 0.801 125 A HN 0.159 nan 8.150 nan 0.000 0.455 126 F N -0.432 119.540 119.950 0.036 0.000 2.473 126 F HA 0.106 4.615 4.527 -0.030 0.000 0.294 126 F C 1.911 177.736 175.800 0.042 0.000 1.103 126 F CA 0.564 58.621 58.000 0.096 0.000 1.442 126 F CB -0.432 38.573 39.000 0.008 0.000 1.097 126 F HN 0.090 nan 8.300 nan 0.000 0.547 127 L N 0.229 121.511 121.223 0.098 0.000 2.012 127 L HA -0.155 4.167 4.340 -0.030 0.000 0.210 127 L C -0.476 176.362 176.870 -0.053 0.000 1.073 127 L CA 1.329 56.167 54.840 -0.003 0.000 0.748 127 L CB -2.297 39.736 42.059 -0.042 0.000 0.891 127 L HN 0.020 nan 8.230 nan 0.000 0.431 128 P HA -0.155 nan 4.420 nan 0.000 0.219 128 P C 1.285 178.373 177.300 -0.353 0.000 1.146 128 P CA 1.439 64.357 63.100 -0.305 0.000 0.808 128 P CB -0.127 31.291 31.700 -0.471 0.000 0.779 129 H N -1.937 117.161 119.070 0.047 0.000 2.497 129 H HA 0.159 4.697 4.556 -0.030 0.000 0.282 129 H C 2.061 177.437 175.328 0.080 0.000 1.003 129 H CA 0.610 56.702 56.048 0.073 0.000 1.307 129 H CB -0.289 29.540 29.762 0.111 0.000 1.437 129 H HN 0.182 nan 8.280 nan 0.000 0.544 130 I N 1.308 121.970 120.570 0.154 0.000 2.110 130 I HA -0.227 3.925 4.170 -0.030 0.000 0.236 130 I C 2.354 178.486 176.117 0.025 0.000 1.068 130 I CA 1.243 62.592 61.300 0.082 0.000 1.333 130 I CB -0.305 37.714 38.000 0.031 0.000 1.054 130 I HN 0.110 nan 8.210 nan 0.000 0.402 131 E N 0.947 121.142 120.200 -0.009 0.000 2.108 131 E HA -0.309 4.023 4.350 -0.030 0.000 0.203 131 E C 1.320 177.914 176.600 -0.010 0.000 1.022 131 E CA 1.950 58.337 56.400 -0.021 0.000 0.823 131 E CB -0.259 29.415 29.700 -0.043 0.000 0.744 131 E HN 0.627 nan 8.360 nan 0.000 0.456 132 D N -1.385 119.008 120.400 -0.012 0.000 2.319 132 D HA 0.047 4.668 4.640 -0.030 0.000 0.230 132 D C 1.123 177.441 176.300 0.029 0.000 1.094 132 D CA 0.687 54.688 54.000 0.001 0.000 0.856 132 D CB 0.223 41.013 40.800 -0.017 0.000 0.915 132 D HN 0.263 nan 8.370 nan 0.000 0.517 133 G N -0.296 108.528 108.800 0.041 0.000 2.184 133 G HA2 -0.381 3.560 3.960 -0.030 0.000 0.264 133 G HA3 -0.381 3.560 3.960 -0.030 0.000 0.264 133 G C 1.181 176.122 174.900 0.068 0.000 0.975 133 G CA 0.788 45.916 45.100 0.048 0.000 0.642 133 G HN 0.383 nan 8.290 nan 0.000 0.536 134 T N 0.323 114.936 114.554 0.099 0.000 2.746 134 T HA 0.191 4.522 4.350 -0.030 0.000 0.267 134 T C 1.302 176.070 174.700 0.113 0.000 1.039 134 T CA 1.551 63.721 62.100 0.116 0.000 1.142 134 T CB -0.145 68.826 68.868 0.173 0.000 0.866 134 T HN 1.131 nan 8.240 nan 0.000 0.444 135 I N -1.576 119.077 120.570 0.138 0.000 2.828 135 I HA 0.548 4.699 4.170 -0.030 0.000 0.302 135 I C -1.009 175.182 176.117 0.123 0.000 1.101 135 I CA -1.119 60.262 61.300 0.135 0.000 1.031 135 I CB 2.405 40.517 38.000 0.186 0.000 1.231 135 I HN -0.352 nan 8.210 nan 0.000 0.427 136 T N 4.272 118.886 114.554 0.100 0.000 2.799 136 T HA 0.415 4.747 4.350 -0.030 0.000 0.286 136 T C -0.879 173.896 174.700 0.125 0.000 0.973 136 T CA -0.014 62.145 62.100 0.098 0.000 1.035 136 T CB 0.676 69.586 68.868 0.070 0.000 0.932 136 T HN 0.431 nan 8.240 nan 0.000 0.469 137 F N 4.487 124.426 119.950 -0.018 0.000 2.415 137 F HA 0.643 5.152 4.527 -0.030 0.000 0.348 137 F C -0.724 175.051 175.800 -0.042 0.000 1.119 137 F CA -1.050 56.915 58.000 -0.059 0.000 1.069 137 F CB 0.513 39.456 39.000 -0.095 0.000 1.124 137 F HN 0.421 nan 8.300 nan 0.000 0.472 138 I N 6.150 126.412 120.570 -0.513 0.000 2.439 138 I HA 0.372 4.524 4.170 -0.030 0.000 0.283 138 I C 0.143 175.828 176.117 -0.721 0.000 1.023 138 I CA -0.678 60.442 61.300 -0.300 0.000 1.100 138 I CB 1.469 39.493 38.000 0.039 0.000 1.238 138 I HN 0.747 nan 8.210 nan 0.000 0.445 139 G N 4.509 113.046 108.800 -0.437 0.000 2.356 139 G HA2 0.734 4.676 3.960 -0.030 0.000 0.322 139 G HA3 0.734 4.676 3.960 -0.030 0.000 0.322 139 G C -0.815 173.946 174.900 -0.233 0.000 1.125 139 G CA -0.412 44.441 45.100 -0.412 0.000 0.885 139 G HN 0.684 nan 8.290 nan 0.000 0.467 140 A N 1.884 124.504 122.820 -0.333 0.000 2.331 140 A HA 0.940 5.242 4.320 -0.030 0.000 0.320 140 A C 0.241 177.832 177.584 0.012 0.000 1.138 140 A CA -0.419 51.577 52.037 -0.069 0.000 0.790 140 A CB 1.410 20.428 19.000 0.029 0.000 1.206 140 A HN 1.233 nan 8.150 nan 0.000 0.470 141 T N -1.661 112.957 114.554 0.107 0.000 2.812 141 T HA 0.630 4.962 4.350 -0.030 0.000 0.294 141 T C 0.726 175.537 174.700 0.184 0.000 1.159 141 T CA 0.152 62.325 62.100 0.121 0.000 1.008 141 T CB 1.264 70.133 68.868 0.001 0.000 1.289 141 T HN 0.892 nan 8.240 nan 0.000 0.514 142 T N -2.820 111.792 114.554 0.097 0.000 3.000 142 T HA 0.294 4.626 4.350 -0.030 0.000 0.248 142 T C 0.470 175.268 174.700 0.163 0.000 1.034 142 T CA 0.092 62.303 62.100 0.186 0.000 1.060 142 T CB -0.064 68.871 68.868 0.111 0.000 0.983 142 T HN 0.496 nan 8.240 nan 0.000 0.482 143 E N 2.215 122.261 120.200 -0.258 0.000 2.342 143 E HA 0.391 4.723 4.350 -0.030 0.000 0.257 143 E C -0.264 175.844 176.600 -0.821 0.000 1.150 143 E CA -0.561 55.624 56.400 -0.359 0.000 0.926 143 E CB 0.414 29.801 29.700 -0.523 0.000 1.074 143 E HN 0.457 nan 8.360 nan 0.000 0.449 144 N N 1.332 119.502 118.700 -0.883 0.000 2.452 144 N HA 0.020 4.742 4.740 -0.030 0.000 0.266 144 N C -1.909 173.015 175.510 -0.978 0.000 1.209 144 N CA -0.991 51.094 53.050 -1.607 0.000 0.929 144 N CB 0.767 38.376 38.487 -1.464 0.000 1.063 144 N HN 0.170 nan 8.380 nan 0.000 0.472 145 P HA -0.222 nan 4.420 nan 0.000 0.213 145 P C 1.212 178.359 177.300 -0.255 0.000 1.170 145 P CA 1.428 64.282 63.100 -0.411 0.000 0.902 145 P CB -0.011 31.520 31.700 -0.281 0.000 0.789 146 S N -1.565 113.962 115.700 -0.288 0.000 2.420 146 S HA -0.211 4.241 4.470 -0.030 0.000 0.237 146 S C 1.855 176.474 174.600 0.031 0.000 1.023 146 S CA 1.173 59.294 58.200 -0.133 0.000 0.991 146 S CB -1.680 61.439 63.200 -0.135 0.000 0.792 146 S HN -0.098 nan 8.310 nan 0.000 0.488 147 F N 1.715 121.574 119.950 -0.151 0.000 2.171 147 F HA 0.171 4.680 4.527 -0.030 0.000 0.300 147 F C 2.304 178.064 175.800 -0.066 0.000 1.090 147 F CA 1.029 58.965 58.000 -0.107 0.000 1.293 147 F CB -0.608 38.313 39.000 -0.131 0.000 1.013 147 F HN 0.371 nan 8.300 nan 0.000 0.486 148 E N -0.710 119.567 120.200 0.129 0.000 2.945 148 E HA 0.246 4.578 4.350 -0.030 0.000 0.196 148 E C -0.870 175.778 176.600 0.079 0.000 0.965 148 E CA 0.044 56.504 56.400 0.099 0.000 1.270 148 E CB 0.221 29.996 29.700 0.125 0.000 1.045 148 E HN 0.086 nan 8.360 nan 0.000 0.474 149 L N 1.215 122.467 121.223 0.049 0.000 2.362 149 L HA 0.492 4.814 4.340 -0.030 0.000 0.271 149 L C -0.208 176.678 176.870 0.025 0.000 1.002 149 L CA -1.407 53.458 54.840 0.043 0.000 0.818 149 L CB 1.463 43.537 42.059 0.024 0.000 1.298 149 L HN -0.010 nan 8.230 nan 0.000 0.420 150 N N 0.818 119.532 118.700 0.023 0.000 2.219 150 N HA -0.093 4.629 4.740 -0.030 0.000 0.263 150 N C 1.155 176.661 175.510 -0.006 0.000 1.269 150 N CA 0.409 53.462 53.050 0.007 0.000 0.831 150 N CB 0.602 39.087 38.487 -0.003 0.000 1.059 150 N HN 0.730 nan 8.380 nan 0.000 0.475 151 S N 1.089 116.787 115.700 -0.004 0.000 2.419 151 S HA -0.175 4.277 4.470 -0.030 0.000 0.233 151 S C 1.767 176.357 174.600 -0.017 0.000 1.016 151 S CA 0.701 58.897 58.200 -0.008 0.000 0.974 151 S CB -0.296 62.903 63.200 -0.002 0.000 0.786 151 S HN 0.654 nan 8.310 nan 0.000 0.492 152 A N 1.864 124.671 122.820 -0.022 0.000 1.933 152 A HA 0.139 4.441 4.320 -0.030 0.000 0.218 152 A C 2.200 179.754 177.584 -0.050 0.000 1.175 152 A CA 1.153 53.171 52.037 -0.031 0.000 0.628 152 A CB -0.701 18.281 19.000 -0.031 0.000 0.814 152 A HN 0.517 nan 8.150 nan 0.000 0.444 153 L N -0.470 120.715 121.223 -0.064 0.000 1.988 153 L HA -0.128 4.194 4.340 -0.030 0.000 0.207 153 L C 2.529 179.353 176.870 -0.077 0.000 1.071 153 L CA 1.568 56.340 54.840 -0.113 0.000 0.744 153 L CB -0.476 41.503 42.059 -0.134 0.000 0.893 153 L HN 0.418 nan 8.230 nan 0.000 0.433 154 L N -0.108 121.090 121.223 -0.042 0.000 2.081 154 L HA -0.256 4.066 4.340 -0.030 0.000 0.212 154 L C 2.777 179.642 176.870 -0.009 0.000 1.080 154 L CA 1.662 56.490 54.840 -0.020 0.000 0.754 154 L CB -0.697 41.351 42.059 -0.019 0.000 0.893 154 L HN 0.443 nan 8.230 nan 0.000 0.433 155 S N -0.496 115.197 115.700 -0.012 0.000 2.447 155 S HA -0.157 4.295 4.470 -0.030 0.000 0.233 155 S C 1.915 176.523 174.600 0.014 0.000 1.006 155 S CA 0.752 58.953 58.200 0.002 0.000 0.957 155 S CB -0.227 62.971 63.200 -0.003 0.000 0.773 155 S HN 0.439 nan 8.310 nan 0.000 0.507 156 R N 0.697 121.192 120.500 -0.009 0.000 2.365 156 R HA 0.473 4.795 4.340 -0.030 0.000 0.223 156 R C 0.025 176.312 176.300 -0.023 0.000 0.899 156 R CA 0.490 56.577 56.100 -0.021 0.000 1.059 156 R CB 0.735 30.998 30.300 -0.062 0.000 1.086 156 R HN 0.405 nan 8.270 nan 0.000 0.522 157 A N 1.225 124.056 122.820 0.018 0.000 2.375 157 A HA 0.413 4.715 4.320 -0.030 0.000 0.291 157 A C -0.659 176.988 177.584 0.104 0.000 1.160 157 A CA -0.661 51.422 52.037 0.075 0.000 0.747 157 A CB 0.636 19.684 19.000 0.081 0.000 1.170 157 A HN 0.126 nan 8.150 nan 0.000 0.458 158 R N 1.085 121.682 120.500 0.160 0.000 2.570 158 R HA 0.316 4.638 4.340 -0.030 0.000 0.277 158 R C -0.388 175.904 176.300 -0.014 0.000 1.039 158 R CA 0.181 56.302 56.100 0.035 0.000 1.065 158 R CB 0.591 30.891 30.300 -0.000 0.000 0.964 158 R HN 0.490 nan 8.270 nan 0.000 0.428 159 V N 4.786 124.626 119.914 -0.123 0.000 2.509 159 V HA 0.253 4.355 4.120 -0.030 0.000 0.284 159 V C -0.753 175.208 176.094 -0.222 0.000 1.047 159 V CA -0.285 61.991 62.300 -0.040 0.000 0.952 159 V CB 0.982 32.823 31.823 0.029 0.000 0.988 159 V HN 0.575 nan 8.190 nan 0.000 0.469 160 Y N 3.593 123.975 120.300 0.136 0.000 2.425 160 Y HA 0.513 5.045 4.550 -0.030 0.000 0.344 160 Y C -0.327 175.652 175.900 0.131 0.000 0.969 160 Y CA -0.981 57.181 58.100 0.102 0.000 1.052 160 Y CB 1.849 40.344 38.460 0.059 0.000 1.215 160 Y HN 0.338 nan 8.280 nan 0.000 0.451 161 L N 5.449 126.812 121.223 0.234 0.000 2.255 161 L HA 0.440 4.761 4.340 -0.030 0.000 0.289 161 L C -0.958 175.991 176.870 0.131 0.000 1.046 161 L CA -0.397 54.485 54.840 0.070 0.000 0.816 161 L CB 0.103 42.135 42.059 -0.045 0.000 1.197 161 L HN 0.575 nan 8.230 nan 0.000 0.427 162 L N 5.173 126.422 121.223 0.043 0.000 2.309 162 L HA 0.488 4.810 4.340 -0.030 0.000 0.282 162 L C 0.280 177.146 176.870 -0.007 0.000 1.036 162 L CA -0.844 54.057 54.840 0.103 0.000 0.806 162 L CB 1.636 43.761 42.059 0.110 0.000 1.220 162 L HN 0.467 nan 8.230 nan 0.000 0.429 163 K N 1.378 121.801 120.400 0.039 0.000 2.123 163 K HA 0.387 4.689 4.320 -0.030 0.000 0.248 163 K C -0.015 176.567 176.600 -0.030 0.000 0.969 163 K CA -0.489 55.750 56.287 -0.079 0.000 0.882 163 K CB 2.153 34.543 32.500 -0.183 0.000 1.080 163 K HN 0.710 nan 8.250 nan 0.000 0.441 164 S N 1.202 116.871 115.700 -0.053 0.000 2.593 164 S HA 0.275 4.727 4.470 -0.030 0.000 0.269 164 S C 0.576 175.162 174.600 -0.024 0.000 1.334 164 S CA -0.754 57.428 58.200 -0.030 0.000 1.015 164 S CB 0.276 63.456 63.200 -0.033 0.000 0.912 164 S HN 0.400 nan 8.310 nan 0.000 0.541 165 L N 2.286 123.498 121.223 -0.019 0.000 2.418 165 L HA 0.347 4.669 4.340 -0.030 0.000 0.265 165 L C 1.139 177.995 176.870 -0.022 0.000 1.143 165 L CA -0.771 54.059 54.840 -0.018 0.000 0.809 165 L CB 0.896 42.939 42.059 -0.027 0.000 1.124 165 L HN 0.987 nan 8.230 nan 0.000 0.456 166 S N -0.146 115.542 115.700 -0.019 0.000 2.584 166 S HA 0.049 4.501 4.470 -0.030 0.000 0.270 166 S C 1.138 175.727 174.600 -0.019 0.000 1.346 166 S CA -0.196 57.993 58.200 -0.019 0.000 1.018 166 S CB 1.024 64.214 63.200 -0.016 0.000 0.899 166 S HN 0.694 nan 8.310 nan 0.000 0.542 167 T N 1.359 115.902 114.554 -0.018 0.000 2.720 167 T HA -0.132 4.200 4.350 -0.030 0.000 0.268 167 T C 1.447 176.137 174.700 -0.016 0.000 1.037 167 T CA 1.822 63.912 62.100 -0.016 0.000 1.144 167 T CB -0.704 68.156 68.868 -0.014 0.000 0.864 167 T HN 0.750 nan 8.240 nan 0.000 0.444 168 E N 1.422 121.613 120.200 -0.015 0.000 2.070 168 E HA -0.141 4.191 4.350 -0.030 0.000 0.197 168 E C 2.108 178.697 176.600 -0.018 0.000 1.004 168 E CA 1.423 57.815 56.400 -0.014 0.000 0.805 168 E CB -0.337 29.356 29.700 -0.011 0.000 0.744 168 E HN 0.420 nan 8.360 nan 0.000 0.451 169 D N -0.366 120.022 120.400 -0.020 0.000 2.149 169 D HA -0.070 4.552 4.640 -0.030 0.000 0.201 169 D C 1.777 178.053 176.300 -0.040 0.000 0.972 169 D CA 0.539 54.521 54.000 -0.029 0.000 0.835 169 D CB -0.033 40.751 40.800 -0.026 0.000 0.966 169 D HN 0.091 nan 8.370 nan 0.000 0.476 170 I N 1.269 121.818 120.570 -0.034 0.000 2.286 170 I HA -0.170 3.982 4.170 -0.030 0.000 0.248 170 I C 2.043 178.140 176.117 -0.032 0.000 1.115 170 I CA 1.135 62.414 61.300 -0.036 0.000 1.392 170 I CB -0.731 37.252 38.000 -0.028 0.000 1.065 170 I HN 0.123 nan 8.210 nan 0.000 0.418 171 E N 0.100 120.285 120.200 -0.025 0.000 2.106 171 E HA -0.235 4.096 4.350 -0.030 0.000 0.192 171 E C 2.126 178.711 176.600 -0.025 0.000 0.984 171 E CA 0.741 57.129 56.400 -0.021 0.000 0.806 171 E CB -0.068 29.623 29.700 -0.015 0.000 0.750 171 E HN 0.520 nan 8.360 nan 0.000 0.458 172 Q N 0.484 120.267 119.800 -0.029 0.000 2.084 172 Q HA -0.147 4.175 4.340 -0.030 0.000 0.202 172 Q C 2.318 178.290 176.000 -0.046 0.000 0.978 172 Q CA 1.124 56.907 55.803 -0.033 0.000 0.844 172 Q CB 0.151 28.869 28.738 -0.033 0.000 0.898 172 Q HN 0.142 nan 8.270 nan 0.000 0.426 173 V N 1.004 120.884 119.914 -0.058 0.000 2.407 173 V HA -0.278 3.824 4.120 -0.030 0.000 0.248 173 V C 2.189 178.245 176.094 -0.063 0.000 1.055 173 V CA 1.450 63.706 62.300 -0.074 0.000 1.049 173 V CB -0.411 31.362 31.823 -0.084 0.000 0.662 173 V HN 0.374 nan 8.190 nan 0.000 0.455 174 L N -0.656 120.540 121.223 -0.045 0.000 2.156 174 L HA -0.126 4.196 4.340 -0.030 0.000 0.208 174 L C 2.537 179.391 176.870 -0.027 0.000 1.095 174 L CA 1.698 56.518 54.840 -0.032 0.000 0.770 174 L CB -0.703 41.346 42.059 -0.016 0.000 0.914 174 L HN 0.344 nan 8.230 nan 0.000 0.439 175 T N -1.521 113.017 114.554 -0.026 0.000 2.851 175 T HA -0.197 4.135 4.350 -0.030 0.000 0.262 175 T C 1.791 176.474 174.700 -0.029 0.000 1.043 175 T CA 0.852 62.941 62.100 -0.018 0.000 1.140 175 T CB -0.044 68.815 68.868 -0.014 0.000 0.872 175 T HN 0.298 nan 8.240 nan 0.000 0.446 176 Q N 0.852 120.627 119.800 -0.042 0.000 2.077 176 Q HA -0.195 4.127 4.340 -0.030 0.000 0.206 176 Q C 2.453 178.411 176.000 -0.070 0.000 0.989 176 Q CA 1.836 57.608 55.803 -0.052 0.000 0.853 176 Q CB -0.305 28.396 28.738 -0.061 0.000 0.907 176 Q HN 0.540 nan 8.270 nan 0.000 0.418 177 A N 0.451 123.216 122.820 -0.092 0.000 1.902 177 A HA -0.175 4.127 4.320 -0.030 0.000 0.217 177 A C 2.010 179.515 177.584 -0.131 0.000 1.181 177 A CA 1.556 53.500 52.037 -0.154 0.000 0.623 177 A CB -0.458 18.420 19.000 -0.203 0.000 0.818 177 A HN 0.422 nan 8.150 nan 0.000 0.443 178 M N -0.405 119.173 119.600 -0.037 0.000 2.267 178 M HA -0.112 4.350 4.480 -0.030 0.000 0.263 178 M C 1.640 177.958 176.300 0.031 0.000 1.063 178 M CA 1.324 56.651 55.300 0.046 0.000 1.090 178 M CB -1.277 31.355 32.600 0.055 0.000 1.392 178 M HN 0.533 nan 8.290 nan 0.000 0.422 179 E N -0.553 119.645 120.200 -0.004 0.000 2.400 179 E HA -0.031 4.301 4.350 -0.030 0.000 0.195 179 E C 0.321 176.916 176.600 -0.008 0.000 1.012 179 E CA -0.180 56.219 56.400 -0.002 0.000 0.875 179 E CB 0.363 30.058 29.700 -0.008 0.000 0.859 179 E HN 0.324 nan 8.360 nan 0.000 0.498 180 D N 1.295 121.679 120.400 -0.027 0.000 2.344 180 D HA 0.001 4.623 4.640 -0.030 0.000 0.253 180 D C 0.374 176.664 176.300 -0.017 0.000 1.255 180 D CA 0.157 54.137 54.000 -0.033 0.000 0.894 180 D CB 0.783 41.546 40.800 -0.061 0.000 1.067 180 D HN -0.076 nan 8.370 nan 0.000 0.492 181 K N 1.500 121.897 120.400 -0.006 0.000 2.442 181 K HA -0.108 4.194 4.320 -0.030 0.000 0.198 181 K C 1.716 178.317 176.600 0.002 0.000 1.044 181 K CA 0.979 57.269 56.287 0.005 0.000 0.948 181 K CB 0.329 32.831 32.500 0.002 0.000 0.762 181 K HN 0.377 nan 8.250 nan 0.000 0.472 182 T N -1.484 113.064 114.554 -0.011 0.000 3.019 182 T HA 0.106 4.438 4.350 -0.030 0.000 0.247 182 T C 1.445 176.133 174.700 -0.020 0.000 0.992 182 T CA -0.205 61.888 62.100 -0.011 0.000 1.036 182 T CB 0.291 69.151 68.868 -0.013 0.000 1.063 182 T HN 0.056 nan 8.240 nan 0.000 0.476 183 R N 0.319 120.794 120.500 -0.041 0.000 2.335 183 R HA 0.428 4.750 4.340 -0.030 0.000 0.210 183 R C 1.445 177.677 176.300 -0.113 0.000 0.892 183 R CA 0.274 56.337 56.100 -0.062 0.000 1.048 183 R CB 0.712 30.972 30.300 -0.066 0.000 1.067 183 R HN 0.393 nan 8.270 nan 0.000 0.524 184 G N -0.334 108.391 108.800 -0.125 0.000 3.175 184 G HA2 0.151 4.093 3.960 -0.030 0.000 0.153 184 G HA3 0.151 4.093 3.960 -0.030 0.000 0.153 184 G C -0.492 174.338 174.900 -0.118 0.000 1.216 184 G CA -0.337 44.605 45.100 -0.262 0.000 0.943 184 G HN 0.049 nan 8.290 nan 0.000 0.611 185 Y N 0.906 121.192 120.300 -0.025 0.000 2.507 185 Y HA 0.360 4.891 4.550 -0.030 0.000 0.254 185 Y C 1.750 177.636 175.900 -0.023 0.000 1.171 185 Y CA -1.059 57.026 58.100 -0.025 0.000 1.238 185 Y CB -0.136 38.309 38.460 -0.026 0.000 1.148 185 Y HN 0.425 nan 8.280 nan 0.000 0.525 186 G N 0.064 108.927 108.800 0.105 0.000 2.414 186 G HA2 0.315 4.257 3.960 -0.030 0.000 0.236 186 G HA3 0.315 4.257 3.960 -0.030 0.000 0.236 186 G C 0.971 175.901 174.900 0.050 0.000 1.293 186 G CA 0.237 45.371 45.100 0.057 0.000 0.869 186 G HN 0.621 nan 8.290 nan 0.000 0.556 187 G N 0.362 109.181 108.800 0.032 0.000 2.371 187 G HA2 -0.184 3.757 3.960 -0.030 0.000 0.299 187 G HA3 -0.184 3.757 3.960 -0.030 0.000 0.299 187 G C 0.464 175.375 174.900 0.019 0.000 1.014 187 G CA 1.031 46.142 45.100 0.019 0.000 1.097 187 G HN 1.055 nan 8.290 nan 0.000 0.512 188 Q N -0.274 119.536 119.800 0.018 0.000 2.040 188 Q HA 0.224 4.545 4.340 -0.030 0.000 0.212 188 Q C 0.834 176.812 176.000 -0.037 0.000 0.766 188 Q CA 0.461 56.262 55.803 -0.003 0.000 0.967 188 Q CB 0.608 29.362 28.738 0.027 0.000 1.202 188 Q HN 0.486 nan 8.270 nan 0.000 0.446 189 D N 0.292 120.678 120.400 -0.024 0.000 2.907 189 D HA -0.201 4.421 4.640 -0.030 0.000 0.226 189 D C -0.590 175.678 176.300 -0.053 0.000 1.141 189 D CA 0.957 54.937 54.000 -0.034 0.000 0.779 189 D CB -1.426 39.351 40.800 -0.038 0.000 1.095 189 D HN 0.411 nan 8.370 nan 0.000 0.430 190 I N 0.763 121.300 120.570 -0.055 0.000 2.362 190 I HA 0.259 4.410 4.170 -0.030 0.000 0.289 190 I C 0.488 176.589 176.117 -0.026 0.000 0.994 190 I CA -0.915 60.340 61.300 -0.075 0.000 1.158 190 I CB 2.036 39.940 38.000 -0.160 0.000 1.315 190 I HN -0.299 nan 8.210 nan 0.000 0.451 191 V N 7.138 127.037 119.914 -0.026 0.000 2.394 191 V HA 0.276 4.378 4.120 -0.030 0.000 0.282 191 V C -0.241 175.852 176.094 -0.003 0.000 1.031 191 V CA -0.607 61.688 62.300 -0.009 0.000 0.881 191 V CB 1.783 33.599 31.823 -0.012 0.000 0.982 191 V HN 0.417 nan 8.190 nan 0.000 0.451 192 L N 9.254 130.484 121.223 0.011 0.000 2.283 192 L HA 0.622 4.944 4.340 -0.030 0.000 0.281 192 L C -2.349 174.526 176.870 0.007 0.000 1.033 192 L CA -1.578 53.270 54.840 0.014 0.000 0.848 192 L CB 1.086 43.162 42.059 0.030 0.000 1.226 192 L HN 0.412 nan 8.230 nan 0.000 0.429 193 P HA 0.173 nan 4.420 nan 0.000 0.271 193 P C 0.053 177.353 177.300 0.000 0.000 1.216 193 P CA -0.177 62.923 63.100 -0.000 0.000 0.771 193 P CB 0.700 32.398 31.700 -0.003 0.000 0.864 194 D N 1.714 122.113 120.400 -0.000 0.000 2.203 194 D HA -0.230 4.392 4.640 -0.030 0.000 0.199 194 D C 1.531 177.830 176.300 -0.002 0.000 0.997 194 D CA 1.491 55.490 54.000 -0.001 0.000 0.863 194 D CB -0.083 40.716 40.800 -0.002 0.000 0.928 194 D HN 0.680 nan 8.370 nan 0.000 0.458 195 E N 0.212 120.411 120.200 -0.002 0.000 2.047 195 E HA -0.174 4.157 4.350 -0.030 0.000 0.191 195 E C 2.004 178.603 176.600 -0.002 0.000 0.987 195 E CA 1.891 58.290 56.400 -0.003 0.000 0.799 195 E CB -0.165 29.533 29.700 -0.003 0.000 0.752 195 E HN 0.194 nan 8.360 nan 0.000 0.449 196 T N -0.443 114.110 114.554 -0.002 0.000 2.904 196 T HA -0.154 4.178 4.350 -0.030 0.000 0.267 196 T C 2.018 176.718 174.700 0.001 0.000 1.059 196 T CA 1.238 63.338 62.100 -0.001 0.000 1.137 196 T CB -0.369 68.498 68.868 -0.001 0.000 0.879 196 T HN 0.284 nan 8.240 nan 0.000 0.467 197 R N 0.429 120.930 120.500 0.002 0.000 2.094 197 R HA -0.096 4.226 4.340 -0.030 0.000 0.239 197 R C 2.727 179.025 176.300 -0.003 0.000 1.137 197 R CA 1.931 58.032 56.100 0.001 0.000 0.943 197 R CB -0.426 29.874 30.300 0.000 0.000 0.850 197 R HN 0.375 nan 8.270 nan 0.000 0.433 198 R N -0.305 120.193 120.500 -0.004 0.000 2.105 198 R HA -0.096 4.226 4.340 -0.030 0.000 0.239 198 R C 2.169 178.467 176.300 -0.005 0.000 1.135 198 R CA 1.564 57.661 56.100 -0.005 0.000 0.967 198 R CB -0.289 30.008 30.300 -0.005 0.000 0.861 198 R HN 0.445 nan 8.270 nan 0.000 0.442 199 A N 0.375 123.192 122.820 -0.004 0.000 1.929 199 A HA -0.086 4.216 4.320 -0.030 0.000 0.216 199 A C 2.049 179.631 177.584 -0.003 0.000 1.176 199 A CA 1.077 53.112 52.037 -0.003 0.000 0.628 199 A CB -0.348 18.651 19.000 -0.003 0.000 0.816 199 A HN 0.309 nan 8.150 nan 0.000 0.444 200 I N -0.194 120.374 120.570 -0.002 0.000 2.179 200 I HA -0.267 3.885 4.170 -0.030 0.000 0.242 200 I C 2.991 179.105 176.117 -0.006 0.000 1.088 200 I CA 0.983 62.281 61.300 -0.002 0.000 1.357 200 I CB -0.390 37.610 38.000 0.000 0.000 1.051 200 I HN 0.347 nan 8.210 nan 0.000 0.409 201 A N 0.555 123.371 122.820 -0.007 0.000 1.859 201 A HA -0.304 3.998 4.320 -0.030 0.000 0.217 201 A C 2.187 179.766 177.584 -0.009 0.000 1.198 201 A CA 2.210 54.241 52.037 -0.010 0.000 0.629 201 A CB -0.795 18.198 19.000 -0.011 0.000 0.830 201 A HN 0.371 nan 8.150 nan 0.000 0.446 202 E N -0.872 119.323 120.200 -0.008 0.000 2.108 202 E HA -0.239 4.093 4.350 -0.030 0.000 0.203 202 E C 1.845 178.442 176.600 -0.006 0.000 1.022 202 E CA 1.678 58.074 56.400 -0.007 0.000 0.823 202 E CB -0.298 29.398 29.700 -0.005 0.000 0.744 202 E HN 0.532 nan 8.360 nan 0.000 0.456 203 L N -0.524 120.696 121.223 -0.005 0.000 2.131 203 L HA -0.055 4.266 4.340 -0.030 0.000 0.206 203 L C 2.131 179.000 176.870 -0.003 0.000 1.087 203 L CA 1.040 55.878 54.840 -0.003 0.000 0.767 203 L CB -0.026 42.032 42.059 -0.002 0.000 0.917 203 L HN 0.217 nan 8.230 nan 0.000 0.441 204 V N -2.862 117.049 119.914 -0.005 0.000 3.306 204 V HA 0.013 4.115 4.120 -0.030 0.000 0.264 204 V C 1.201 177.291 176.094 -0.006 0.000 1.149 204 V CA 0.684 62.981 62.300 -0.005 0.000 1.143 204 V CB -1.288 30.530 31.823 -0.008 0.000 0.767 204 V HN 0.781 nan 8.190 nan 0.000 0.476 205 N N 1.065 119.760 118.700 -0.007 0.000 2.727 205 N HA -0.225 4.497 4.740 -0.030 0.000 0.251 205 N C 0.999 176.502 175.510 -0.011 0.000 1.040 205 N CA 0.630 53.675 53.050 -0.008 0.000 0.712 205 N CB -1.313 37.172 38.487 -0.005 0.000 0.912 205 N HN 1.452 nan 8.380 nan 0.000 0.545 206 G N 0.331 109.122 108.800 -0.014 0.000 2.184 206 G HA2 -0.311 3.631 3.960 -0.030 0.000 0.264 206 G HA3 -0.311 3.631 3.960 -0.030 0.000 0.264 206 G C -0.277 174.614 174.900 -0.016 0.000 0.975 206 G CA 0.571 45.660 45.100 -0.017 0.000 0.642 206 G HN 0.762 nan 8.290 nan 0.000 0.536 207 D N 0.357 120.749 120.400 -0.012 0.000 2.396 207 D HA 0.705 5.327 4.640 -0.030 0.000 0.225 207 D C 1.297 177.585 176.300 -0.019 0.000 1.121 207 D CA 0.385 54.379 54.000 -0.010 0.000 0.853 207 D CB 0.785 41.584 40.800 -0.001 0.000 1.043 207 D HN 0.347 nan 8.370 nan 0.000 0.500 208 A N 5.054 127.855 122.820 -0.030 0.000 1.968 208 A HA -0.102 4.200 4.320 -0.030 0.000 0.217 208 A C 2.112 179.670 177.584 -0.043 0.000 1.169 208 A CA 0.870 52.879 52.037 -0.047 0.000 0.638 208 A CB -0.252 18.703 19.000 -0.075 0.000 0.812 208 A HN 0.625 nan 8.150 nan 0.000 0.446 209 R N -0.505 119.976 120.500 -0.032 0.000 2.066 209 R HA -0.078 4.244 4.340 -0.030 0.000 0.232 209 R C 2.406 178.694 176.300 -0.019 0.000 1.131 209 R CA 1.385 57.469 56.100 -0.027 0.000 0.955 209 R CB -0.317 29.974 30.300 -0.015 0.000 0.851 209 R HN 0.461 nan 8.270 nan 0.000 0.432 210 R N -0.071 120.423 120.500 -0.011 0.000 2.127 210 R HA -0.138 4.184 4.340 -0.030 0.000 0.238 210 R C 2.071 178.365 176.300 -0.009 0.000 1.134 210 R CA 1.478 57.574 56.100 -0.006 0.000 0.975 210 R CB -0.210 30.088 30.300 -0.002 0.000 0.865 210 R HN 0.329 nan 8.270 nan 0.000 0.447 211 A N 0.656 123.467 122.820 -0.016 0.000 1.898 211 A HA -0.108 4.194 4.320 -0.030 0.000 0.216 211 A C 2.130 179.704 177.584 -0.016 0.000 1.181 211 A CA 0.951 52.979 52.037 -0.016 0.000 0.620 211 A CB -0.382 18.604 19.000 -0.024 0.000 0.819 211 A HN 0.267 nan 8.150 nan 0.000 0.442 212 L N -0.399 120.807 121.223 -0.029 0.000 2.093 212 L HA -0.171 4.151 4.340 -0.030 0.000 0.208 212 L C 2.323 179.187 176.870 -0.011 0.000 1.085 212 L CA 1.003 55.822 54.840 -0.036 0.000 0.755 212 L CB -0.636 41.384 42.059 -0.064 0.000 0.904 212 L HN 0.326 nan 8.230 nan 0.000 0.435 213 N N -0.252 118.444 118.700 -0.007 0.000 2.036 213 N HA -0.168 4.554 4.740 -0.030 0.000 0.195 213 N C 1.820 177.341 175.510 0.019 0.000 1.037 213 N CA 2.041 55.094 53.050 0.006 0.000 0.855 213 N CB -0.724 37.763 38.487 0.001 0.000 1.033 213 N HN 0.236 nan 8.380 nan 0.000 0.423 214 T N 2.425 116.987 114.554 0.014 0.000 2.595 214 T HA -0.120 4.212 4.350 -0.030 0.000 0.264 214 T C 1.999 176.719 174.700 0.034 0.000 1.058 214 T CA 0.706 62.816 62.100 0.017 0.000 1.166 214 T CB -0.623 68.251 68.868 0.009 0.000 0.863 214 T HN 0.150 nan 8.240 nan 0.000 0.415 215 L N 0.748 121.999 121.223 0.047 0.000 2.010 215 L HA -0.273 4.049 4.340 -0.030 0.000 0.219 215 L C 2.759 179.718 176.870 0.148 0.000 1.077 215 L CA 2.194 57.090 54.840 0.094 0.000 0.773 215 L CB -0.492 41.628 42.059 0.102 0.000 0.892 215 L HN 0.471 nan 8.230 nan 0.000 0.436 216 E N -0.563 119.730 120.200 0.155 0.000 2.072 216 E HA -0.282 4.050 4.350 -0.030 0.000 0.191 216 E C 2.296 178.948 176.600 0.086 0.000 0.985 216 E CA 1.219 57.737 56.400 0.197 0.000 0.801 216 E CB -0.087 29.702 29.700 0.149 0.000 0.750 216 E HN 0.443 nan 8.360 nan 0.000 0.452 217 M N 0.029 119.659 119.600 0.050 0.000 2.080 217 M HA -0.224 4.238 4.480 -0.030 0.000 0.260 217 M C 2.226 178.528 176.300 0.002 0.000 1.068 217 M CA 1.692 57.004 55.300 0.019 0.000 1.109 217 M CB -0.003 32.603 32.600 0.011 0.000 1.342 217 M HN 0.234 nan 8.290 nan 0.000 0.405 218 M N -0.970 118.635 119.600 0.008 0.000 2.117 218 M HA -0.142 4.320 4.480 -0.030 0.000 0.262 218 M C 2.332 178.605 176.300 -0.045 0.000 1.065 218 M CA 1.637 56.930 55.300 -0.012 0.000 1.114 218 M CB -0.749 31.851 32.600 -0.000 0.000 1.361 218 M HN 0.414 nan 8.290 nan 0.000 0.408 219 A N 0.542 123.323 122.820 -0.066 0.000 1.933 219 A HA -0.180 4.122 4.320 -0.030 0.000 0.218 219 A C 1.689 179.184 177.584 -0.149 0.000 1.175 219 A CA 1.961 53.887 52.037 -0.185 0.000 0.628 219 A CB -0.637 18.111 19.000 -0.420 0.000 0.814 219 A HN 0.389 nan 8.150 nan 0.000 0.444 220 D N -1.187 119.164 120.400 -0.083 0.000 2.183 220 D HA -0.054 4.567 4.640 -0.030 0.000 0.203 220 D C 1.793 178.061 176.300 -0.054 0.000 0.969 220 D CA 1.047 55.010 54.000 -0.062 0.000 0.842 220 D CB -0.175 40.611 40.800 -0.024 0.000 0.957 220 D HN 0.481 nan 8.370 nan 0.000 0.484 221 M N 0.045 119.617 119.600 -0.048 0.000 2.510 221 M HA 0.167 4.629 4.480 -0.030 0.000 0.256 221 M C 0.390 176.664 176.300 -0.043 0.000 1.132 221 M CA 0.011 55.286 55.300 -0.040 0.000 1.105 221 M CB 0.533 33.114 32.600 -0.031 0.000 1.375 221 M HN -0.186 nan 8.290 nan 0.000 0.477 222 A N 1.501 124.288 122.820 -0.055 0.000 2.388 222 A HA 0.212 4.514 4.320 -0.030 0.000 0.257 222 A C -0.180 177.373 177.584 -0.051 0.000 1.095 222 A CA -0.274 51.732 52.037 -0.052 0.000 0.791 222 A CB 0.217 19.179 19.000 -0.062 0.000 1.029 222 A HN 0.391 nan 8.150 nan 0.000 0.489 223 E N 0.764 120.941 120.200 -0.039 0.000 2.343 223 E HA 0.338 4.670 4.350 -0.030 0.000 0.269 223 E C -0.751 175.826 176.600 -0.037 0.000 1.047 223 E CA -0.475 55.905 56.400 -0.033 0.000 0.874 223 E CB 1.385 31.072 29.700 -0.022 0.000 1.033 223 E HN 0.379 nan 8.360 nan 0.000 0.409 224 V N 3.372 123.266 119.914 -0.035 0.000 2.432 224 V HA 0.006 4.108 4.120 -0.030 0.000 0.275 224 V C 0.186 176.265 176.094 -0.025 0.000 1.043 224 V CA -0.570 61.709 62.300 -0.035 0.000 0.925 224 V CB 0.965 32.765 31.823 -0.038 0.000 0.985 224 V HN 0.677 nan 8.190 nan 0.000 0.466 225 D N 2.842 123.227 120.400 -0.025 0.000 2.398 225 D HA 0.078 4.700 4.640 -0.030 0.000 0.247 225 D C 0.669 176.960 176.300 -0.016 0.000 1.227 225 D CA -0.652 53.337 54.000 -0.018 0.000 0.980 225 D CB 0.544 41.334 40.800 -0.017 0.000 1.106 225 D HN 0.368 nan 8.370 nan 0.000 0.493 226 D N -0.983 119.409 120.400 -0.012 0.000 2.265 226 D HA -0.158 4.463 4.640 -0.030 0.000 0.208 226 D C 1.687 177.981 176.300 -0.012 0.000 0.977 226 D CA 1.597 55.591 54.000 -0.010 0.000 0.871 226 D CB -0.360 40.436 40.800 -0.007 0.000 0.925 226 D HN 0.481 nan 8.370 nan 0.000 0.485 227 S N -1.072 114.620 115.700 -0.014 0.000 2.558 227 S HA 0.233 4.685 4.470 -0.030 0.000 0.217 227 S C 1.721 176.310 174.600 -0.018 0.000 0.975 227 S CA 0.722 58.913 58.200 -0.014 0.000 0.912 227 S CB 0.312 63.503 63.200 -0.014 0.000 0.776 227 S HN 0.303 nan 8.310 nan 0.000 0.526 228 G N 0.597 109.383 108.800 -0.022 0.000 2.157 228 G HA2 -0.258 3.683 3.960 -0.030 0.000 0.248 228 G HA3 -0.258 3.683 3.960 -0.030 0.000 0.248 228 G C -0.076 174.802 174.900 -0.037 0.000 0.979 228 G CA 0.262 45.345 45.100 -0.029 0.000 0.650 228 G HN 0.661 nan 8.290 nan 0.000 0.529 229 K N 0.248 120.628 120.400 -0.033 0.000 2.143 229 K HA 0.649 4.951 4.320 -0.030 0.000 0.272 229 K C 0.392 176.965 176.600 -0.046 0.000 1.001 229 K CA -0.679 55.585 56.287 -0.038 0.000 0.915 229 K CB 0.538 33.021 32.500 -0.028 0.000 1.047 229 K HN 0.221 nan 8.250 nan 0.000 0.458 230 R N 2.025 122.489 120.500 -0.059 0.000 2.393 230 R HA 0.363 4.685 4.340 -0.030 0.000 0.315 230 R C -1.218 175.049 176.300 -0.055 0.000 0.952 230 R CA -0.783 55.278 56.100 -0.065 0.000 0.842 230 R CB 1.765 32.007 30.300 -0.096 0.000 1.163 230 R HN 0.240 nan 8.270 nan 0.000 0.450 231 V N 5.469 125.359 119.914 -0.041 0.000 2.370 231 V HA 0.280 4.382 4.120 -0.030 0.000 0.283 231 V C 0.077 176.153 176.094 -0.030 0.000 1.023 231 V CA -0.712 61.570 62.300 -0.031 0.000 0.857 231 V CB 1.573 33.383 31.823 -0.022 0.000 0.985 231 V HN 0.620 nan 8.190 nan 0.000 0.443 232 L N 6.117 127.325 121.223 -0.025 0.000 2.358 232 L HA 0.377 4.699 4.340 -0.030 0.000 0.274 232 L C 0.439 177.302 176.870 -0.013 0.000 1.136 232 L CA -0.275 54.552 54.840 -0.021 0.000 0.970 232 L CB -0.247 41.803 42.059 -0.016 0.000 1.314 232 L HN 0.603 nan 8.230 nan 0.000 0.427 233 K N 2.754 123.146 120.400 -0.014 0.000 2.154 233 K HA 0.254 4.556 4.320 -0.030 0.000 0.264 233 K C -1.629 174.966 176.600 -0.008 0.000 1.008 233 K CA -1.638 54.643 56.287 -0.010 0.000 0.937 233 K CB 0.642 33.135 32.500 -0.011 0.000 1.002 233 K HN 0.039 nan 8.250 nan 0.000 0.469 234 P HA -0.182 nan 4.420 nan 0.000 0.220 234 P C 0.301 177.597 177.300 -0.006 0.000 1.148 234 P CA 1.155 64.252 63.100 -0.005 0.000 0.803 234 P CB 0.165 31.862 31.700 -0.004 0.000 0.782 235 E N -0.318 119.878 120.200 -0.007 0.000 2.110 235 E HA -0.175 4.157 4.350 -0.030 0.000 0.193 235 E C 1.897 178.492 176.600 -0.008 0.000 0.988 235 E CA 0.821 57.217 56.400 -0.007 0.000 0.804 235 E CB -1.057 28.638 29.700 -0.007 0.000 0.745 235 E HN 0.203 nan 8.360 nan 0.000 0.458 236 L N 1.345 122.562 121.223 -0.010 0.000 2.127 236 L HA -0.131 4.191 4.340 -0.030 0.000 0.211 236 L C 2.183 179.048 176.870 -0.009 0.000 1.089 236 L CA 1.222 56.056 54.840 -0.011 0.000 0.757 236 L CB -0.256 41.795 42.059 -0.015 0.000 0.899 236 L HN 0.162 nan 8.230 nan 0.000 0.434 237 L N -1.801 119.418 121.223 -0.006 0.000 2.007 237 L HA -0.194 4.128 4.340 -0.030 0.000 0.205 237 L C 2.319 179.187 176.870 -0.004 0.000 1.073 237 L CA 1.729 56.567 54.840 -0.004 0.000 0.744 237 L CB -0.554 41.503 42.059 -0.002 0.000 0.898 237 L HN 0.247 nan 8.230 nan 0.000 0.435 238 T N -0.226 114.326 114.554 -0.004 0.000 2.594 238 T HA -0.388 3.944 4.350 -0.030 0.000 0.266 238 T C 1.623 176.320 174.700 -0.004 0.000 1.070 238 T CA 2.306 64.404 62.100 -0.004 0.000 1.166 238 T CB -0.404 68.462 68.868 -0.004 0.000 0.862 238 T HN 0.456 nan 8.240 nan 0.000 0.436 239 E N 0.157 120.353 120.200 -0.006 0.000 2.187 239 E HA -0.148 4.184 4.350 -0.030 0.000 0.199 239 E C 0.680 177.276 176.600 -0.007 0.000 1.004 239 E CA 0.786 57.182 56.400 -0.007 0.000 0.813 239 E CB -0.199 29.496 29.700 -0.009 0.000 0.736 239 E HN 0.523 nan 8.360 nan 0.000 0.468 252 G N 0.109 108.856 108.800 -0.088 0.000 2.606 252 G HA2 0.124 4.066 3.960 -0.030 0.000 0.262 252 G HA3 0.124 4.066 3.960 -0.030 0.000 0.262 252 G C 0.438 175.424 174.900 0.142 0.000 1.394 252 G CA -0.268 44.865 45.100 0.054 0.000 1.044 252 G HN 0.326 nan 8.290 nan 0.000 0.553 253 D N -0.529 119.983 120.400 0.187 0.000 2.263 253 D HA -0.068 4.554 4.640 -0.030 0.000 0.208 253 D C 2.401 178.781 176.300 0.133 0.000 0.971 253 D CA 0.547 54.672 54.000 0.209 0.000 0.867 253 D CB 0.215 41.096 40.800 0.134 0.000 0.929 253 D HN 0.272 nan 8.370 nan 0.000 0.492 254 R N -0.193 120.362 120.500 0.093 0.000 2.075 254 R HA -0.100 4.222 4.340 -0.030 0.000 0.232 254 R C 2.276 178.603 176.300 0.046 0.000 1.126 254 R CA 0.687 56.826 56.100 0.064 0.000 0.963 254 R CB -0.411 29.927 30.300 0.064 0.000 0.858 254 R HN 0.183 nan 8.270 nan 0.000 0.435 255 F N 0.495 120.372 119.950 -0.121 0.000 2.075 255 F HA -0.251 4.258 4.527 -0.029 0.000 0.297 255 F C 1.762 177.443 175.800 -0.199 0.000 1.113 255 F CA 1.438 59.304 58.000 -0.223 0.000 1.218 255 F CB -0.444 38.313 39.000 -0.405 0.000 0.984 255 F HN -0.068 nan 8.300 nan 0.000 0.472 256 Y N 1.085 121.355 120.300 -0.049 0.000 2.207 256 Y HA -0.236 4.296 4.550 -0.030 0.000 0.287 256 Y C 2.419 178.205 175.900 -0.189 0.000 1.156 256 Y CA 1.638 59.657 58.100 -0.135 0.000 1.182 256 Y CB -1.173 37.316 38.460 0.048 0.000 0.979 256 Y HN 0.138 nan 8.280 nan 0.000 0.521 257 D N -0.329 120.069 120.400 -0.003 0.000 2.144 257 D HA -0.132 4.490 4.640 -0.030 0.000 0.199 257 D C 2.265 178.429 176.300 -0.226 0.000 0.984 257 D CA 0.994 54.936 54.000 -0.096 0.000 0.834 257 D CB -0.369 40.392 40.800 -0.065 0.000 0.955 257 D HN 0.304 nan 8.370 nan 0.000 0.465 258 L N 0.429 121.511 121.223 -0.235 0.000 2.056 258 L HA -0.131 4.191 4.340 -0.030 0.000 0.207 258 L C 2.286 179.012 176.870 -0.240 0.000 1.078 258 L CA 0.484 55.185 54.840 -0.233 0.000 0.749 258 L CB -0.221 41.764 42.059 -0.123 0.000 0.901 258 L HN 0.035 nan 8.230 nan 0.000 0.433 259 I N -0.555 119.830 120.570 -0.308 0.000 2.226 259 I HA -0.268 3.884 4.170 -0.030 0.000 0.245 259 I C 2.815 178.900 176.117 -0.053 0.000 1.100 259 I CA 1.495 62.701 61.300 -0.157 0.000 1.374 259 I CB -1.342 36.600 38.000 -0.098 0.000 1.057 259 I HN 0.248 nan 8.210 nan 0.000 0.413 260 S N 0.956 116.598 115.700 -0.097 0.000 2.368 260 S HA -0.124 4.328 4.470 -0.030 0.000 0.225 260 S C 2.228 176.722 174.600 -0.175 0.000 1.030 260 S CA 1.496 59.639 58.200 -0.095 0.000 0.999 260 S CB -0.156 62.975 63.200 -0.115 0.000 0.844 260 S HN 0.462 nan 8.310 nan 0.000 0.459 261 A N 1.254 123.846 122.820 -0.379 0.000 1.969 261 A HA 0.073 4.375 4.320 -0.030 0.000 0.218 261 A C 2.123 179.473 177.584 -0.390 0.000 1.169 261 A CA 1.493 53.144 52.037 -0.644 0.000 0.635 261 A CB -0.761 17.306 19.000 -1.556 0.000 0.810 261 A HN 0.594 nan 8.150 nan 0.000 0.445 262 L N -0.582 120.552 121.223 -0.149 0.000 1.994 262 L HA -0.148 4.174 4.340 -0.030 0.000 0.208 262 L C 2.230 179.173 176.870 0.122 0.000 1.071 262 L CA 2.841 57.755 54.840 0.124 0.000 0.745 262 L CB -1.262 40.892 42.059 0.157 0.000 0.892 262 L HN 0.614 nan 8.230 nan 0.000 0.431 263 H N -0.451 118.607 119.070 -0.021 0.000 2.319 263 H HA -0.189 4.348 4.556 -0.030 0.000 0.299 263 H C 2.139 177.454 175.328 -0.022 0.000 1.092 263 H CA 2.003 58.040 56.048 -0.018 0.000 1.302 263 H CB 0.168 29.911 29.762 -0.032 0.000 1.373 263 H HN 0.341 nan 8.280 nan 0.000 0.497 264 K N -0.127 120.342 120.400 0.115 0.000 2.097 264 K HA -0.086 4.216 4.320 -0.030 0.000 0.206 264 K C 2.433 179.076 176.600 0.071 0.000 1.049 264 K CA 1.316 57.623 56.287 0.033 0.000 0.933 264 K CB 0.112 32.578 32.500 -0.057 0.000 0.717 264 K HN 0.201 nan 8.250 nan 0.000 0.442 265 S N 0.703 116.464 115.700 0.101 0.000 2.368 265 S HA -0.106 4.346 4.470 -0.030 0.000 0.224 265 S C 2.132 176.804 174.600 0.120 0.000 1.029 265 S CA 1.079 59.370 58.200 0.151 0.000 0.988 265 S CB -0.209 63.160 63.200 0.282 0.000 0.838 265 S HN 0.029 nan 8.310 nan 0.000 0.462 266 V N 2.063 122.045 119.914 0.114 0.000 2.261 266 V HA -0.204 3.898 4.120 -0.030 0.000 0.246 266 V C 2.524 178.661 176.094 0.071 0.000 1.047 266 V CA 2.087 64.431 62.300 0.074 0.000 1.015 266 V CB -0.639 31.203 31.823 0.032 0.000 0.642 266 V HN 0.377 nan 8.190 nan 0.000 0.446 267 R N 0.664 121.228 120.500 0.108 0.000 2.103 267 R HA -0.157 4.165 4.340 -0.030 0.000 0.242 267 R C 2.059 178.389 176.300 0.051 0.000 1.142 267 R CA 1.862 58.014 56.100 0.085 0.000 0.960 267 R CB -0.750 29.608 30.300 0.096 0.000 0.858 267 R HN 0.539 nan 8.270 nan 0.000 0.439 268 G N -1.111 107.722 108.800 0.054 0.000 2.848 268 G HA2 -0.042 3.899 3.960 -0.030 0.000 0.208 268 G HA3 -0.042 3.899 3.960 -0.030 0.000 0.208 268 G C -0.088 174.837 174.900 0.041 0.000 1.152 268 G CA 0.451 45.578 45.100 0.044 0.000 0.789 268 G HN 0.306 nan 8.290 nan 0.000 0.531 269 S N -1.473 114.250 115.700 0.039 0.000 3.608 269 S HA -0.117 4.335 4.470 -0.030 0.000 0.382 269 S C 0.475 175.096 174.600 0.035 0.000 0.945 269 S CA 0.429 58.645 58.200 0.026 0.000 1.256 269 S CB -1.615 61.592 63.200 0.011 0.000 0.913 269 S HN 1.484 nan 8.310 nan 0.000 0.518 270 A N 1.085 123.939 122.820 0.056 0.000 2.842 270 A HA 0.678 4.979 4.320 -0.030 0.000 0.339 270 A C -0.909 176.723 177.584 0.080 0.000 1.177 270 A CA -1.393 50.685 52.037 0.068 0.000 0.797 270 A CB 0.758 19.812 19.000 0.091 0.000 1.094 270 A HN 0.275 nan 8.150 nan 0.000 0.474 271 P HA -0.155 nan 4.420 nan 0.000 0.218 271 P C 0.601 177.946 177.300 0.074 0.000 1.149 271 P CA 1.089 64.225 63.100 0.060 0.000 0.817 271 P CB 0.323 32.045 31.700 0.037 0.000 0.785 272 D N 0.549 120.986 120.400 0.061 0.000 2.084 272 D HA -0.129 4.493 4.640 -0.030 0.000 0.194 272 D C 2.088 178.431 176.300 0.072 0.000 0.990 272 D CA 1.714 55.745 54.000 0.052 0.000 0.826 272 D CB -0.467 40.347 40.800 0.023 0.000 0.971 272 D HN 0.121 nan 8.370 nan 0.000 0.453 273 A N 1.355 124.233 122.820 0.096 0.000 1.969 273 A HA 0.019 4.321 4.320 -0.030 0.000 0.218 273 A C 2.350 180.074 177.584 0.233 0.000 1.169 273 A CA 1.817 53.933 52.037 0.133 0.000 0.635 273 A CB -0.528 18.619 19.000 0.246 0.000 0.810 273 A HN 0.241 nan 8.150 nan 0.000 0.445 274 A N -0.061 122.909 122.820 0.250 0.000 1.908 274 A HA -0.083 4.219 4.320 -0.030 0.000 0.218 274 A C 2.159 179.884 177.584 0.235 0.000 1.181 274 A CA 1.563 53.762 52.037 0.271 0.000 0.627 274 A CB -0.594 18.504 19.000 0.164 0.000 0.818 274 A HN 0.476 nan 8.150 nan 0.000 0.445 275 L N -2.295 119.031 121.223 0.172 0.000 2.056 275 L HA -0.182 4.140 4.340 -0.030 0.000 0.207 275 L C 2.577 179.520 176.870 0.122 0.000 1.078 275 L CA 1.707 56.656 54.840 0.181 0.000 0.749 275 L CB -0.665 41.476 42.059 0.136 0.000 0.901 275 L HN 0.576 nan 8.230 nan 0.000 0.433 276 Y N -0.120 120.123 120.300 -0.095 0.000 2.114 276 Y HA -0.303 4.229 4.550 -0.031 0.000 0.282 276 Y C 2.164 177.877 175.900 -0.311 0.000 1.165 276 Y CA 1.546 59.469 58.100 -0.295 0.000 1.148 276 Y CB -0.588 37.558 38.460 -0.524 0.000 0.972 276 Y HN 0.073 nan 8.280 nan 0.000 0.504 277 W N -1.706 119.593 121.300 -0.001 0.000 2.381 277 W HA -0.221 4.421 4.660 -0.030 0.000 0.301 277 W C 2.385 178.877 176.519 -0.045 0.000 1.205 277 W CA 1.256 58.552 57.345 -0.081 0.000 1.285 277 W CB -1.061 28.426 29.460 0.044 0.000 1.133 277 W HN 0.140 nan 8.180 nan 0.000 0.521 278 Y N 1.499 121.849 120.300 0.083 0.000 2.128 278 Y HA -0.263 4.269 4.550 -0.030 0.000 0.284 278 Y C 2.333 178.214 175.900 -0.031 0.000 1.154 278 Y CA 1.812 59.933 58.100 0.036 0.000 1.149 278 Y CB -1.160 37.327 38.460 0.044 0.000 0.976 278 Y HN -0.078 nan 8.280 nan 0.000 0.505 279 A N 0.907 123.598 122.820 -0.214 0.000 1.908 279 A HA -0.218 4.083 4.320 -0.030 0.000 0.218 279 A C 2.362 179.770 177.584 -0.294 0.000 1.181 279 A CA 1.857 53.707 52.037 -0.312 0.000 0.627 279 A CB -0.564 18.302 19.000 -0.224 0.000 0.818 279 A HN 0.414 nan 8.150 nan 0.000 0.445 280 R N -0.479 119.815 120.500 -0.342 0.000 2.083 280 R HA -0.101 4.221 4.340 -0.030 0.000 0.237 280 R C 2.020 178.258 176.300 -0.104 0.000 1.137 280 R CA 1.645 57.596 56.100 -0.249 0.000 0.951 280 R CB -0.954 29.177 30.300 -0.281 0.000 0.851 280 R HN 0.650 nan 8.270 nan 0.000 0.434 281 I N 0.582 121.118 120.570 -0.057 0.000 2.286 281 I HA -0.257 3.895 4.170 -0.030 0.000 0.248 281 I C 2.402 178.500 176.117 -0.032 0.000 1.115 281 I CA 1.172 62.470 61.300 -0.002 0.000 1.392 281 I CB -0.246 37.782 38.000 0.046 0.000 1.065 281 I HN 0.055 nan 8.210 nan 0.000 0.418 282 I N 0.414 120.890 120.570 -0.157 0.000 2.142 282 I HA -0.294 3.857 4.170 -0.030 0.000 0.240 282 I C 2.743 178.796 176.117 -0.107 0.000 1.078 282 I CA 2.076 63.268 61.300 -0.180 0.000 1.343 282 I CB -0.587 37.193 38.000 -0.366 0.000 1.046 282 I HN 0.391 nan 8.210 nan 0.000 0.405 283 T N -1.103 113.382 114.554 -0.115 0.000 2.962 283 T HA -0.000 4.332 4.350 -0.030 0.000 0.270 283 T C 1.577 176.249 174.700 -0.046 0.000 1.088 283 T CA 0.870 62.923 62.100 -0.078 0.000 1.127 283 T CB -0.211 68.607 68.868 -0.084 0.000 0.883 283 T HN 0.329 nan 8.240 nan 0.000 0.493 284 A N 0.429 123.229 122.820 -0.033 0.000 2.275 284 A HA 0.630 4.932 4.320 -0.030 0.000 0.212 284 A C 1.948 179.528 177.584 -0.006 0.000 1.201 284 A CA 0.429 52.462 52.037 -0.007 0.000 0.843 284 A CB -0.939 18.074 19.000 0.022 0.000 0.873 284 A HN 1.339 nan 8.150 nan 0.000 0.492 285 G N -1.405 107.387 108.800 -0.014 0.000 2.141 285 G HA2 -0.047 3.895 3.960 -0.030 0.000 0.242 285 G HA3 -0.047 3.895 3.960 -0.030 0.000 0.242 285 G C 0.753 175.640 174.900 -0.020 0.000 0.982 285 G CA 0.228 45.316 45.100 -0.020 0.000 0.662 285 G HN 1.423 nan 8.290 nan 0.000 0.527 286 G N -0.234 108.582 108.800 0.026 0.000 2.484 286 G HA2 0.377 4.318 3.960 -0.030 0.000 0.235 286 G HA3 0.377 4.318 3.960 -0.030 0.000 0.235 286 G C -0.042 174.891 174.900 0.055 0.000 1.282 286 G CA 0.555 45.702 45.100 0.078 0.000 0.857 286 G HN 0.354 nan 8.290 nan 0.000 0.571 287 D N 1.626 122.054 120.400 0.047 0.000 2.343 287 D HA 0.215 4.837 4.640 -0.030 0.000 0.255 287 D C -1.266 175.066 176.300 0.052 0.000 1.187 287 D CA -2.055 51.974 54.000 0.049 0.000 0.875 287 D CB 1.599 42.426 40.800 0.045 0.000 1.136 287 D HN -0.002 nan 8.370 nan 0.000 0.469 288 P HA 0.007 nan 4.420 nan 0.000 0.229 288 P C 1.659 178.721 177.300 -0.396 0.000 1.160 288 P CA 0.337 63.373 63.100 -0.108 0.000 0.777 288 P CB 0.373 32.026 31.700 -0.078 0.000 0.814 289 L N -2.132 118.737 121.223 -0.591 0.000 2.093 289 L HA -0.190 4.132 4.340 -0.030 0.000 0.208 289 L C 2.386 179.115 176.870 -0.236 0.000 1.085 289 L CA 1.510 55.962 54.840 -0.647 0.000 0.755 289 L CB -0.755 40.920 42.059 -0.641 0.000 0.904 289 L HN -0.007 nan 8.230 nan 0.000 0.435 290 Y N 0.384 120.615 120.300 -0.116 0.000 2.102 290 Y HA -0.326 4.205 4.550 -0.030 0.000 0.280 290 Y C 2.437 178.364 175.900 0.044 0.000 1.178 290 Y CA 2.118 60.243 58.100 0.042 0.000 1.146 290 Y CB -0.220 38.334 38.460 0.156 0.000 0.968 290 Y HN -0.132 nan 8.280 nan 0.000 0.504 291 V N -0.009 120.025 119.914 0.201 0.000 2.515 291 V HA -0.297 3.805 4.120 -0.030 0.000 0.250 291 V C 2.537 178.611 176.094 -0.034 0.000 1.058 291 V CA 1.505 63.868 62.300 0.104 0.000 1.064 291 V CB -1.415 30.497 31.823 0.148 0.000 0.675 291 V HN 0.578 nan 8.190 nan 0.000 0.461 292 A N -0.049 122.719 122.820 -0.087 0.000 1.898 292 A HA -0.198 4.104 4.320 -0.030 0.000 0.216 292 A C 2.405 180.072 177.584 0.138 0.000 1.181 292 A CA 1.597 53.617 52.037 -0.030 0.000 0.620 292 A CB -0.459 18.425 19.000 -0.195 0.000 0.819 292 A HN 0.468 nan 8.150 nan 0.000 0.442 293 R N -0.757 119.825 120.500 0.136 0.000 2.081 293 R HA -0.110 4.212 4.340 -0.030 0.000 0.235 293 R C 2.338 178.622 176.300 -0.027 0.000 1.131 293 R CA 1.375 57.543 56.100 0.114 0.000 0.960 293 R CB -0.237 30.078 30.300 0.025 0.000 0.856 293 R HN 0.377 nan 8.270 nan 0.000 0.436 294 R N 0.169 120.614 120.500 -0.092 0.000 2.096 294 R HA -0.083 4.239 4.340 -0.030 0.000 0.235 294 R C 2.289 178.509 176.300 -0.133 0.000 1.127 294 R CA 1.089 57.121 56.100 -0.114 0.000 0.968 294 R CB -1.251 28.993 30.300 -0.093 0.000 0.861 294 R HN 0.317 nan 8.270 nan 0.000 0.440 295 C N 1.099 120.346 119.300 -0.089 0.000 2.413 295 C HA -0.030 4.412 4.460 -0.030 0.000 0.277 295 C C 2.899 177.860 174.990 -0.048 0.000 1.265 295 C CA 0.461 59.432 59.018 -0.078 0.000 1.752 295 C CB -1.107 26.602 27.740 -0.052 0.000 1.998 295 C HN 0.364 nan 8.230 nan 0.000 0.489 296 L N 1.172 122.383 121.223 -0.020 0.000 2.027 296 L HA -0.125 4.197 4.340 -0.030 0.000 0.206 296 L C 2.915 179.764 176.870 -0.035 0.000 1.074 296 L CA 1.607 56.430 54.840 -0.029 0.000 0.745 296 L CB -0.944 41.087 42.059 -0.046 0.000 0.898 296 L HN 0.314 nan 8.230 nan 0.000 0.433 297 A N 0.705 123.501 122.820 -0.040 0.000 1.851 297 A HA -0.232 4.070 4.320 -0.030 0.000 0.216 297 A C 2.240 179.802 177.584 -0.037 0.000 1.195 297 A CA 1.970 53.994 52.037 -0.022 0.000 0.622 297 A CB -0.908 18.087 19.000 -0.009 0.000 0.831 297 A HN 0.327 nan 8.150 nan 0.000 0.444 298 I N 0.019 120.517 120.570 -0.120 0.000 2.248 298 I HA -0.353 3.799 4.170 -0.030 0.000 0.248 298 I C 2.914 179.009 176.117 -0.035 0.000 1.107 298 I CA 1.189 62.411 61.300 -0.131 0.000 1.373 298 I CB -0.300 37.555 38.000 -0.242 0.000 1.055 298 I HN 0.380 nan 8.210 nan 0.000 0.418 299 A N 0.239 123.046 122.820 -0.021 0.000 1.940 299 A HA -0.263 4.039 4.320 -0.030 0.000 0.219 299 A C 2.457 180.058 177.584 0.029 0.000 1.176 299 A CA 2.445 54.491 52.037 0.015 0.000 0.631 299 A CB -0.739 18.267 19.000 0.009 0.000 0.814 299 A HN 0.553 nan 8.150 nan 0.000 0.446 300 S N -0.642 115.074 115.700 0.027 0.000 2.486 300 S HA -0.025 4.427 4.470 -0.030 0.000 0.220 300 S C 1.665 176.324 174.600 0.099 0.000 1.011 300 S CA 0.864 59.096 58.200 0.055 0.000 0.921 300 S CB -0.134 63.092 63.200 0.044 0.000 0.785 300 S HN 0.806 nan 8.310 nan 0.000 0.517 301 E N 0.568 120.810 120.200 0.070 0.000 2.251 301 E HA 0.047 4.379 4.350 -0.030 0.000 0.194 301 E C 0.901 177.504 176.600 0.005 0.000 0.964 301 E CA 0.578 57.000 56.400 0.037 0.000 0.868 301 E CB -0.022 29.612 29.700 -0.109 0.000 0.828 301 E HN 0.370 nan 8.360 nan 0.000 0.481 302 D N 0.130 120.544 120.400 0.023 0.000 2.423 302 D HA 0.083 4.705 4.640 -0.030 0.000 0.208 302 D C 1.562 177.893 176.300 0.052 0.000 1.068 302 D CA 0.368 54.389 54.000 0.035 0.000 0.860 302 D CB 1.585 42.413 40.800 0.047 0.000 0.992 302 D HN 0.135 nan 8.370 nan 0.000 0.504 303 V N -0.174 119.776 119.914 0.060 0.000 2.996 303 V HA 0.244 4.346 4.120 -0.030 0.000 0.235 303 V C 1.723 177.870 176.094 0.088 0.000 1.205 303 V CA 0.723 63.063 62.300 0.068 0.000 1.225 303 V CB 0.087 31.950 31.823 0.067 0.000 0.995 303 V HN 0.259 nan 8.190 nan 0.000 0.484 304 G N 1.668 110.521 108.800 0.089 0.000 2.661 304 G HA2 -0.399 3.543 3.960 -0.030 0.000 0.327 304 G HA3 -0.399 3.543 3.960 -0.030 0.000 0.327 304 G C 0.572 175.527 174.900 0.091 0.000 1.320 304 G CA 0.969 46.127 45.100 0.096 0.000 0.997 304 G HN 0.439 nan 8.290 nan 0.000 0.543 305 N N 1.676 120.446 118.700 0.117 0.000 2.383 305 N HA 0.322 5.043 4.740 -0.030 0.000 0.192 305 N C 2.047 177.623 175.510 0.111 0.000 1.141 305 N CA 1.158 54.272 53.050 0.107 0.000 0.851 305 N CB -0.047 38.503 38.487 0.105 0.000 0.976 305 N HN 0.772 nan 8.380 nan 0.000 0.465 306 A N 0.051 122.935 122.820 0.107 0.000 2.070 306 A HA -0.091 4.211 4.320 -0.030 0.000 0.220 306 A C 0.444 178.068 177.584 0.066 0.000 1.159 306 A CA 1.167 53.253 52.037 0.080 0.000 0.656 306 A CB 0.103 19.145 19.000 0.069 0.000 0.800 306 A HN 0.169 nan 8.150 nan 0.000 0.453 307 D N -2.904 117.541 120.400 0.075 0.000 2.474 307 D HA 0.248 4.870 4.640 -0.030 0.000 0.234 307 D C -2.612 173.742 176.300 0.090 0.000 1.323 307 D CA -1.108 52.943 54.000 0.086 0.000 0.915 307 D CB 0.869 41.728 40.800 0.099 0.000 1.487 307 D HN -0.107 nan 8.370 nan 0.000 0.524 308 P HA 0.003 nan 4.420 nan 0.000 0.222 308 P C 1.250 178.571 177.300 0.035 0.000 1.147 308 P CA 0.616 63.741 63.100 0.041 0.000 0.790 308 P CB 0.383 32.098 31.700 0.024 0.000 0.780 309 R N -0.210 120.322 120.500 0.053 0.000 2.148 309 R HA -0.004 4.318 4.340 -0.030 0.000 0.227 309 R C 2.231 178.522 176.300 -0.016 0.000 1.103 309 R CA 1.218 57.330 56.100 0.020 0.000 0.983 309 R CB -1.226 29.099 30.300 0.041 0.000 0.874 309 R HN 0.108 nan 8.270 nan 0.000 0.451 310 A N 0.488 123.362 122.820 0.091 0.000 1.948 310 A HA -0.271 4.031 4.320 -0.030 0.000 0.220 310 A C 2.045 179.625 177.584 -0.008 0.000 1.177 310 A CA 1.785 53.886 52.037 0.106 0.000 0.636 310 A CB -0.447 18.685 19.000 0.221 0.000 0.815 310 A HN 0.251 nan 8.150 nan 0.000 0.449 311 M N -0.474 119.122 119.600 -0.007 0.000 2.086 311 M HA -0.178 4.284 4.480 -0.030 0.000 0.261 311 M C 2.094 178.359 176.300 -0.058 0.000 1.067 311 M CA 2.034 57.316 55.300 -0.031 0.000 1.116 311 M CB -0.765 31.816 32.600 -0.031 0.000 1.348 311 M HN 0.530 nan 8.290 nan 0.000 0.407 312 Q N -1.327 118.432 119.800 -0.069 0.000 2.079 312 Q HA -0.124 4.198 4.340 -0.030 0.000 0.200 312 Q C 1.982 177.914 176.000 -0.113 0.000 0.974 312 Q CA 1.830 57.584 55.803 -0.081 0.000 0.840 312 Q CB -0.207 28.487 28.738 -0.073 0.000 0.898 312 Q HN 0.406 nan 8.270 nan 0.000 0.430 313 V N 0.623 120.416 119.914 -0.201 0.000 2.332 313 V HA -0.312 3.789 4.120 -0.030 0.000 0.248 313 V C 2.163 178.180 176.094 -0.128 0.000 1.055 313 V CA 1.922 64.057 62.300 -0.274 0.000 1.038 313 V CB -0.937 30.479 31.823 -0.678 0.000 0.651 313 V HN 0.442 nan 8.190 nan 0.000 0.450 314 A N -0.225 122.546 122.820 -0.081 0.000 1.930 314 A HA -0.110 4.192 4.320 -0.030 0.000 0.217 314 A C 2.146 179.752 177.584 0.036 0.000 1.175 314 A CA 1.427 53.458 52.037 -0.011 0.000 0.627 314 A CB -0.408 18.590 19.000 -0.004 0.000 0.815 314 A HN 0.398 nan 8.150 nan 0.000 0.443 315 I N 0.098 120.664 120.570 -0.006 0.000 2.179 315 I HA -0.234 3.918 4.170 -0.030 0.000 0.242 315 I C 2.944 179.104 176.117 0.070 0.000 1.088 315 I CA 1.470 62.768 61.300 -0.002 0.000 1.357 315 I CB -1.581 36.381 38.000 -0.064 0.000 1.051 315 I HN 0.364 nan 8.210 nan 0.000 0.409 316 A N 0.868 123.705 122.820 0.029 0.000 1.940 316 A HA -0.135 4.166 4.320 -0.030 0.000 0.219 316 A C 2.557 180.196 177.584 0.092 0.000 1.176 316 A CA 2.031 54.094 52.037 0.042 0.000 0.631 316 A CB -0.710 18.284 19.000 -0.010 0.000 0.814 316 A HN 0.427 nan 8.150 nan 0.000 0.446 317 A N -1.331 121.543 122.820 0.090 0.000 1.898 317 A HA -0.139 4.163 4.320 -0.030 0.000 0.216 317 A C 2.044 179.747 177.584 0.199 0.000 1.181 317 A CA 1.339 53.443 52.037 0.112 0.000 0.620 317 A CB -0.826 18.210 19.000 0.060 0.000 0.819 317 A HN 0.843 nan 8.150 nan 0.000 0.442 318 W N 1.560 122.875 121.300 0.026 0.000 2.333 318 W HA -0.192 4.449 4.660 -0.031 0.000 0.316 318 W C 1.137 177.719 176.519 0.106 0.000 1.215 318 W CA 2.264 59.641 57.345 0.053 0.000 1.278 318 W CB -0.623 28.840 29.460 0.005 0.000 1.154 318 W HN 0.415 nan 8.180 nan 0.000 0.486 319 D N -0.275 120.400 120.400 0.459 0.000 2.144 319 D HA -0.180 4.442 4.640 -0.030 0.000 0.199 319 D C 2.329 178.753 176.300 0.206 0.000 0.984 319 D CA 1.658 55.855 54.000 0.330 0.000 0.834 319 D CB -1.012 39.899 40.800 0.185 0.000 0.955 319 D HN 0.126 nan 8.370 nan 0.000 0.465 320 C N 0.007 119.406 119.300 0.165 0.000 2.436 320 C HA -0.173 4.269 4.460 -0.030 0.000 0.277 320 C C 2.591 177.637 174.990 0.094 0.000 1.241 320 C CA 0.306 59.388 59.018 0.107 0.000 1.721 320 C CB -1.540 26.256 27.740 0.092 0.000 2.043 320 C HN 0.319 nan 8.230 nan 0.000 0.472 321 F N 1.295 121.233 119.950 -0.019 0.000 2.147 321 F HA -0.168 4.341 4.527 -0.030 0.000 0.301 321 F C 2.395 178.151 175.800 -0.075 0.000 1.084 321 F CA 2.350 60.306 58.000 -0.073 0.000 1.268 321 F CB -0.587 38.308 39.000 -0.175 0.000 1.009 321 F HN 0.179 nan 8.300 nan 0.000 0.486 322 T N -0.209 114.391 114.554 0.076 0.000 3.085 322 T HA -0.001 4.331 4.350 -0.030 0.000 0.263 322 T C 1.630 176.317 174.700 -0.022 0.000 1.127 322 T CA 0.813 62.944 62.100 0.051 0.000 1.103 322 T CB -0.111 68.864 68.868 0.178 0.000 0.921 322 T HN 0.282 nan 8.240 nan 0.000 0.510 323 R N -0.567 119.909 120.500 -0.040 0.000 2.476 323 R HA 0.432 4.753 4.340 -0.030 0.000 0.276 323 R C -0.319 175.935 176.300 -0.077 0.000 0.941 323 R CA -0.065 56.013 56.100 -0.036 0.000 1.088 323 R CB 1.171 31.474 30.300 0.004 0.000 1.216 323 R HN 0.116 nan 8.270 nan 0.000 0.533 324 V N -0.706 119.123 119.914 -0.142 0.000 3.167 324 V HA 0.599 4.701 4.120 -0.030 0.000 0.310 324 V C -0.182 175.783 176.094 -0.215 0.000 1.207 324 V CA -0.934 61.284 62.300 -0.137 0.000 1.059 324 V CB 2.034 33.800 31.823 -0.094 0.000 1.079 324 V HN 0.246 nan 8.190 nan 0.000 0.446 325 G N 1.582 110.279 108.800 -0.170 0.000 2.594 325 G HA2 0.352 4.294 3.960 -0.030 0.000 0.243 325 G HA3 0.352 4.294 3.960 -0.030 0.000 0.243 325 G C -1.964 172.801 174.900 -0.224 0.000 1.229 325 G CA -0.467 44.520 45.100 -0.188 0.000 0.843 325 G HN 0.595 nan 8.290 nan 0.000 0.578 326 P HA -0.149 nan 4.420 nan 0.000 0.214 326 P C 2.198 179.462 177.300 -0.060 0.000 1.163 326 P CA 2.269 65.264 63.100 -0.175 0.000 0.883 326 P CB 0.123 31.771 31.700 -0.086 0.000 0.788 327 A N -0.183 122.607 122.820 -0.050 0.000 1.940 327 A HA -0.244 4.058 4.320 -0.030 0.000 0.219 327 A C 2.112 179.700 177.584 0.007 0.000 1.176 327 A CA 1.772 53.801 52.037 -0.013 0.000 0.631 327 A CB -1.194 17.788 19.000 -0.029 0.000 0.814 327 A HN 0.225 nan 8.150 nan 0.000 0.446 328 E N -0.753 119.434 120.200 -0.023 0.000 2.107 328 E HA -0.042 4.289 4.350 -0.030 0.000 0.191 328 E C 2.192 178.810 176.600 0.030 0.000 0.982 328 E CA 0.540 56.939 56.400 -0.003 0.000 0.809 328 E CB -0.352 29.332 29.700 -0.026 0.000 0.756 328 E HN 0.595 nan 8.360 nan 0.000 0.459 329 G N 1.689 110.488 108.800 -0.002 0.000 2.459 329 G HA2 -0.320 3.622 3.960 -0.030 0.000 0.217 329 G HA3 -0.320 3.622 3.960 -0.030 0.000 0.217 329 G C 1.305 176.401 174.900 0.327 0.000 1.183 329 G CA 0.877 46.040 45.100 0.105 0.000 0.776 329 G HN 0.207 nan 8.290 nan 0.000 0.552 330 E N -0.347 120.045 120.200 0.320 0.000 2.209 330 E HA -0.118 4.214 4.350 -0.030 0.000 0.196 330 E C 2.459 179.246 176.600 0.311 0.000 0.993 330 E CA 0.686 57.299 56.400 0.356 0.000 0.819 330 E CB -0.076 29.762 29.700 0.229 0.000 0.745 330 E HN 0.426 nan 8.360 nan 0.000 0.477 331 R N 0.405 121.019 120.500 0.190 0.000 2.115 331 R HA -0.032 4.290 4.340 -0.030 0.000 0.226 331 R C 2.164 178.539 176.300 0.124 0.000 1.100 331 R CA 1.000 57.190 56.100 0.150 0.000 0.980 331 R CB -0.065 30.290 30.300 0.091 0.000 0.875 331 R HN 0.146 nan 8.270 nan 0.000 0.445 332 A N 1.164 124.056 122.820 0.120 0.000 1.902 332 A HA -0.133 4.169 4.320 -0.030 0.000 0.217 332 A C 2.087 179.712 177.584 0.068 0.000 1.181 332 A CA 1.314 53.406 52.037 0.092 0.000 0.623 332 A CB -0.446 18.616 19.000 0.103 0.000 0.818 332 A HN 0.334 nan 8.150 nan 0.000 0.443 333 I N -0.231 120.385 120.570 0.077 0.000 2.252 333 I HA -0.261 3.891 4.170 -0.030 0.000 0.245 333 I C 2.984 179.001 176.117 -0.166 0.000 1.102 333 I CA 0.941 62.211 61.300 -0.050 0.000 1.385 333 I CB -0.389 37.564 38.000 -0.079 0.000 1.064 333 I HN 0.350 nan 8.210 nan 0.000 0.414 334 A N 0.294 123.068 122.820 -0.076 0.000 1.927 334 A HA -0.349 3.952 4.320 -0.030 0.000 0.220 334 A C 2.331 179.919 177.584 0.007 0.000 1.185 334 A CA 2.337 54.363 52.037 -0.018 0.000 0.639 334 A CB -0.881 18.247 19.000 0.213 0.000 0.820 334 A HN 0.561 nan 8.150 nan 0.000 0.451 335 Q N -0.734 119.090 119.800 0.039 0.000 2.084 335 Q HA -0.124 4.198 4.340 -0.030 0.000 0.202 335 Q C 2.169 178.206 176.000 0.062 0.000 0.978 335 Q CA 1.726 57.562 55.803 0.056 0.000 0.844 335 Q CB -0.358 28.412 28.738 0.054 0.000 0.898 335 Q HN 0.620 nan 8.270 nan 0.000 0.426 336 A N 0.682 123.513 122.820 0.019 0.000 1.898 336 A HA -0.145 4.157 4.320 -0.030 0.000 0.216 336 A C 1.994 179.607 177.584 0.048 0.000 1.181 336 A CA 1.247 53.301 52.037 0.029 0.000 0.620 336 A CB -0.656 18.334 19.000 -0.018 0.000 0.819 336 A HN 0.487 nan 8.150 nan 0.000 0.442 337 I N -0.290 120.254 120.570 -0.043 0.000 2.194 337 I HA -0.260 3.892 4.170 -0.030 0.000 0.246 337 I C 2.267 178.399 176.117 0.024 0.000 1.093 337 I CA 1.377 62.647 61.300 -0.049 0.000 1.355 337 I CB -0.242 37.668 38.000 -0.151 0.000 1.046 337 I HN 0.172 nan 8.210 nan 0.000 0.413 338 V N -0.456 119.487 119.914 0.048 0.000 2.488 338 V HA -0.278 3.824 4.120 -0.030 0.000 0.246 338 V C 2.183 178.312 176.094 0.058 0.000 1.046 338 V CA 1.502 63.834 62.300 0.055 0.000 1.053 338 V CB -0.790 31.069 31.823 0.060 0.000 0.679 338 V HN 0.375 nan 8.190 nan 0.000 0.458 339 Y N 0.818 121.117 120.300 -0.002 0.000 2.081 339 Y HA -0.284 4.248 4.550 -0.030 0.000 0.280 339 Y C 2.224 178.124 175.900 -0.001 0.000 1.163 339 Y CA 1.967 60.067 58.100 0.000 0.000 1.135 339 Y CB -0.201 38.258 38.460 -0.002 0.000 0.970 339 Y HN 0.137 nan 8.280 nan 0.000 0.498 340 L N -0.674 120.640 121.223 0.152 0.000 2.027 340 L HA -0.203 4.119 4.340 -0.030 0.000 0.206 340 L C 2.827 179.691 176.870 -0.011 0.000 1.074 340 L CA 1.082 55.966 54.840 0.072 0.000 0.745 340 L CB -1.133 40.969 42.059 0.073 0.000 0.898 340 L HN 0.303 nan 8.230 nan 0.000 0.433 341 A N -0.657 122.163 122.820 0.001 0.000 1.927 341 A HA -0.278 4.024 4.320 -0.030 0.000 0.220 341 A C 2.301 179.864 177.584 -0.035 0.000 1.185 341 A CA 2.271 54.309 52.037 0.001 0.000 0.639 341 A CB -1.247 17.768 19.000 0.025 0.000 0.820 341 A HN 0.597 nan 8.150 nan 0.000 0.451 342 C N -1.111 118.137 119.300 -0.087 0.000 2.514 342 C HA 0.493 4.935 4.460 -0.030 0.000 0.271 342 C C 1.768 176.657 174.990 -0.168 0.000 1.399 342 C CA -0.647 58.298 59.018 -0.123 0.000 1.765 342 C CB -1.714 25.940 27.740 -0.143 0.000 1.893 342 C HN 0.674 nan 8.230 nan 0.000 0.531 343 A N 2.837 125.524 122.820 -0.221 0.000 2.466 343 A HA 0.422 4.723 4.320 -0.030 0.000 0.238 343 A C -1.952 175.579 177.584 -0.088 0.000 1.074 343 A CA -0.498 51.413 52.037 -0.210 0.000 0.774 343 A CB -0.341 18.550 19.000 -0.181 0.000 1.015 343 A HN 0.344 nan 8.150 nan 0.000 0.498 344 P HA 0.161 nan 4.420 nan 0.000 0.269 344 P C -0.938 176.365 177.300 0.006 0.000 1.209 344 P CA -0.013 63.077 63.100 -0.017 0.000 0.776 344 P CB 0.506 32.203 31.700 -0.004 0.000 0.876 345 K N 1.268 121.679 120.400 0.018 0.000 2.235 345 K HA 0.511 4.813 4.320 -0.030 0.000 0.266 345 K C -0.309 176.321 176.600 0.050 0.000 0.980 345 K CA -0.452 55.855 56.287 0.032 0.000 0.849 345 K CB 1.609 34.125 32.500 0.026 0.000 1.098 345 K HN 0.388 nan 8.250 nan 0.000 0.445 346 S N 2.225 117.967 115.700 0.070 0.000 2.668 346 S HA 0.193 4.645 4.470 -0.030 0.000 0.277 346 S C -0.131 174.545 174.600 0.126 0.000 1.170 346 S CA -0.777 57.482 58.200 0.099 0.000 0.994 346 S CB 0.339 63.609 63.200 0.117 0.000 1.051 346 S HN 0.620 nan 8.310 nan 0.000 0.484 347 N N 3.886 122.672 118.700 0.143 0.000 2.276 347 N HA 0.203 4.924 4.740 -0.030 0.000 0.212 347 N C 1.181 176.866 175.510 0.291 0.000 1.127 347 N CA 0.331 53.503 53.050 0.205 0.000 0.834 347 N CB 0.121 38.715 38.487 0.178 0.000 1.014 347 N HN 0.493 nan 8.380 nan 0.000 0.491 348 A N 0.192 123.170 122.820 0.265 0.000 1.969 348 A HA 0.017 4.319 4.320 -0.030 0.000 0.218 348 A C 2.071 179.926 177.584 0.452 0.000 1.169 348 A CA 1.090 53.319 52.037 0.321 0.000 0.635 348 A CB -0.482 18.660 19.000 0.237 0.000 0.810 348 A HN 0.151 nan 8.150 nan 0.000 0.445 349 V N -1.496 118.653 119.914 0.393 0.000 2.323 349 V HA -0.224 3.878 4.120 -0.030 0.000 0.244 349 V C 2.266 178.532 176.094 0.287 0.000 1.041 349 V CA 1.876 64.340 62.300 0.274 0.000 1.025 349 V CB -0.987 30.924 31.823 0.146 0.000 0.656 349 V HN 0.714 nan 8.190 nan 0.000 0.451 350 Y N 2.257 122.668 120.300 0.186 0.000 2.053 350 Y HA -0.366 4.164 4.550 -0.034 0.000 0.277 350 Y C 2.908 178.912 175.900 0.172 0.000 1.159 350 Y CA 2.786 60.994 58.100 0.179 0.000 1.125 350 Y CB -0.874 37.668 38.460 0.136 0.000 0.969 350 Y HN 0.435 nan 8.280 nan 0.000 0.492 351 T N -1.426 113.205 114.554 0.128 0.000 2.788 351 T HA -0.149 4.183 4.350 -0.030 0.000 0.268 351 T C 2.042 176.781 174.700 0.065 0.000 1.044 351 T CA 1.373 63.484 62.100 0.019 0.000 1.139 351 T CB -1.062 67.900 68.868 0.157 0.000 0.867 351 T HN 0.422 nan 8.240 nan 0.000 0.454 352 A N 0.905 123.850 122.820 0.208 0.000 1.898 352 A HA 0.138 4.440 4.320 -0.030 0.000 0.216 352 A C 2.046 179.675 177.584 0.076 0.000 1.181 352 A CA 1.328 53.512 52.037 0.246 0.000 0.620 352 A CB -1.090 18.153 19.000 0.405 0.000 0.819 352 A HN 0.496 nan 8.150 nan 0.000 0.442 353 F N 0.743 120.635 119.950 -0.097 0.000 2.186 353 F HA -0.049 4.459 4.527 -0.032 0.000 0.299 353 F C 2.052 177.719 175.800 -0.223 0.000 1.090 353 F CA 1.723 59.627 58.000 -0.160 0.000 1.307 353 F CB -0.388 38.553 39.000 -0.097 0.000 1.019 353 F HN 0.212 nan 8.300 nan 0.000 0.489 354 K N 0.179 120.338 120.400 -0.402 0.000 2.044 354 K HA -0.205 4.097 4.320 -0.030 0.000 0.210 354 K C 2.236 178.629 176.600 -0.346 0.000 1.049 354 K CA 1.475 57.483 56.287 -0.464 0.000 0.927 354 K CB -0.454 31.772 32.500 -0.457 0.000 0.713 354 K HN 0.302 nan 8.250 nan 0.000 0.443 355 A N 0.731 123.389 122.820 -0.270 0.000 1.930 355 A HA -0.076 4.226 4.320 -0.030 0.000 0.217 355 A C 2.258 179.569 177.584 -0.456 0.000 1.175 355 A CA 1.778 53.678 52.037 -0.229 0.000 0.627 355 A CB -0.642 18.343 19.000 -0.024 0.000 0.815 355 A HN 0.478 nan 8.150 nan 0.000 0.443 356 A N -0.280 122.077 122.820 -0.770 0.000 1.898 356 A HA 0.006 4.308 4.320 -0.030 0.000 0.216 356 A C 2.166 179.591 177.584 -0.264 0.000 1.181 356 A CA 1.353 52.974 52.037 -0.693 0.000 0.620 356 A CB -0.567 18.148 19.000 -0.475 0.000 0.819 356 A HN 0.458 nan 8.150 nan 0.000 0.442 357 L N -0.700 120.320 121.223 -0.337 0.000 2.012 357 L HA -0.250 4.072 4.340 -0.030 0.000 0.210 357 L C 3.164 179.934 176.870 -0.166 0.000 1.073 357 L CA 1.232 55.901 54.840 -0.285 0.000 0.748 357 L CB -0.597 41.176 42.059 -0.477 0.000 0.891 357 L HN 0.460 nan 8.230 nan 0.000 0.431 358 A N -0.217 122.503 122.820 -0.166 0.000 1.873 358 A HA -0.298 4.004 4.320 -0.030 0.000 0.218 358 A C 1.971 179.543 177.584 -0.020 0.000 1.193 358 A CA 2.271 54.257 52.037 -0.085 0.000 0.629 358 A CB -0.751 18.206 19.000 -0.071 0.000 0.826 358 A HN 0.380 nan 8.150 nan 0.000 0.447 359 D N -0.275 120.139 120.400 0.025 0.000 2.133 359 D HA -0.099 4.523 4.640 -0.030 0.000 0.195 359 D C 2.166 178.524 176.300 0.096 0.000 0.997 359 D CA 1.687 55.757 54.000 0.116 0.000 0.840 359 D CB -0.357 40.599 40.800 0.260 0.000 0.947 359 D HN 0.426 nan 8.370 nan 0.000 0.452 360 A N 0.092 122.952 122.820 0.066 0.000 2.066 360 A HA -0.086 4.216 4.320 -0.030 0.000 0.218 360 A C 2.134 179.721 177.584 0.005 0.000 1.157 360 A CA 0.912 52.981 52.037 0.053 0.000 0.670 360 A CB -0.185 18.845 19.000 0.051 0.000 0.804 360 A HN 0.112 nan 8.150 nan 0.000 0.453 361 R N -0.843 119.648 120.500 -0.015 0.000 2.173 361 R HA 0.066 4.388 4.340 -0.030 0.000 0.208 361 R C 1.546 177.830 176.300 -0.026 0.000 1.035 361 R CA 1.232 57.315 56.100 -0.028 0.000 1.004 361 R CB 0.050 30.325 30.300 -0.043 0.000 0.917 361 R HN 0.626 nan 8.270 nan 0.000 0.462 362 E N -0.646 119.545 120.200 -0.015 0.000 2.364 362 E HA 0.080 4.412 4.350 -0.030 0.000 0.203 362 E C 0.198 176.787 176.600 -0.018 0.000 0.888 362 E CA -0.170 56.222 56.400 -0.013 0.000 0.989 362 E CB 0.500 30.199 29.700 -0.001 0.000 0.985 362 E HN -0.054 nan 8.360 nan 0.000 0.499 363 R N 1.754 122.249 120.500 -0.008 0.000 2.615 363 R HA 0.182 4.504 4.340 -0.030 0.000 0.270 363 R C -2.288 173.885 176.300 -0.211 0.000 1.081 363 R CA -1.408 54.667 56.100 -0.043 0.000 1.154 363 R CB 0.040 30.397 30.300 0.095 0.000 1.063 363 R HN -0.071 nan 8.270 nan 0.000 0.519 364 P HA 0.017 nan 4.420 nan 0.000 0.272 364 P C -0.692 176.243 177.300 -0.609 0.000 1.254 364 P CA -0.114 62.709 63.100 -0.463 0.000 0.795 364 P CB 0.419 31.854 31.700 -0.443 0.000 1.022 365 D N -0.260 119.929 120.400 -0.351 0.000 2.934 365 D HA 0.081 4.703 4.640 -0.030 0.000 0.237 365 D C -0.390 175.831 176.300 -0.133 0.000 1.158 365 D CA -0.078 53.802 54.000 -0.200 0.000 0.971 365 D CB -1.368 39.375 40.800 -0.095 0.000 1.123 365 D HN 0.148 nan 8.370 nan 0.000 0.467 366 Y N 0.645 120.973 120.300 0.046 0.000 2.712 366 Y HA 0.026 4.557 4.550 -0.031 0.000 0.333 366 Y C 1.377 177.304 175.900 0.046 0.000 1.225 366 Y CA -0.250 57.879 58.100 0.048 0.000 1.499 366 Y CB 0.154 38.653 38.460 0.064 0.000 1.288 366 Y HN 0.092 nan 8.280 nan 0.000 0.575 367 D N 1.136 121.656 120.400 0.200 0.000 2.378 367 D HA 0.084 4.706 4.640 -0.030 0.000 0.238 367 D C -0.479 175.892 176.300 0.119 0.000 1.180 367 D CA -0.140 53.933 54.000 0.122 0.000 0.895 367 D CB 0.768 41.624 40.800 0.094 0.000 1.192 367 D HN 0.216 nan 8.370 nan 0.000 0.438 368 V N 4.107 124.064 119.914 0.073 0.000 2.521 368 V HA 0.143 4.245 4.120 -0.030 0.000 0.286 368 V C -1.765 174.348 176.094 0.032 0.000 1.034 368 V CA -1.164 61.162 62.300 0.043 0.000 1.045 368 V CB 0.629 32.456 31.823 0.006 0.000 0.974 368 V HN 0.495 nan 8.190 nan 0.000 0.480 369 P HA 0.063 nan 4.420 nan 0.000 0.266 369 P C 1.158 178.451 177.300 -0.012 0.000 1.195 369 P CA 0.005 63.142 63.100 0.060 0.000 0.768 369 P CB 0.776 32.558 31.700 0.137 0.000 0.838 370 V N 2.455 122.422 119.914 0.089 0.000 2.317 370 V HA -0.297 3.805 4.120 -0.030 0.000 0.251 370 V C 2.404 178.541 176.094 0.071 0.000 1.065 370 V CA 2.442 64.789 62.300 0.079 0.000 1.049 370 V CB -2.028 29.867 31.823 0.121 0.000 0.651 370 V HN 0.745 nan 8.190 nan 0.000 0.450 371 H N -0.262 118.852 119.070 0.072 0.000 2.559 371 H HA 0.062 4.599 4.556 -0.031 0.000 0.273 371 H C 1.629 177.026 175.328 0.115 0.000 1.000 371 H CA 1.061 57.162 56.048 0.088 0.000 1.195 371 H CB -0.148 29.639 29.762 0.042 0.000 1.368 371 H HN 0.451 nan 8.280 nan 0.000 0.592 372 L N 0.499 121.533 121.223 -0.315 0.000 2.693 372 L HA 0.250 4.572 4.340 -0.030 0.000 0.235 372 L C 0.798 177.583 176.870 -0.142 0.000 1.127 372 L CA -0.210 54.494 54.840 -0.226 0.000 0.914 372 L CB 0.275 42.170 42.059 -0.274 0.000 1.193 372 L HN -0.013 nan 8.230 nan 0.000 0.502 373 R N 0.334 120.777 120.500 -0.096 0.000 2.707 373 R HA 0.008 4.330 4.340 -0.030 0.000 0.270 373 R C 0.924 177.171 176.300 -0.088 0.000 1.083 373 R CA -0.061 55.998 56.100 -0.069 0.000 1.182 373 R CB 0.480 30.760 30.300 -0.032 0.000 1.084 373 R HN -0.058 nan 8.270 nan 0.000 0.528 374 N N 0.487 119.143 118.700 -0.072 0.000 2.080 374 N HA -0.104 4.618 4.740 -0.030 0.000 0.189 374 N C -0.244 175.225 175.510 -0.068 0.000 1.036 374 N CA 1.638 54.640 53.050 -0.080 0.000 0.846 374 N CB 0.288 38.742 38.487 -0.056 0.000 1.015 374 N HN 0.592 nan 8.380 nan 0.000 0.423 375 A N -0.112 122.683 122.820 -0.042 0.000 3.409 375 A HA 0.387 4.689 4.320 -0.030 0.000 0.282 375 A C -2.574 175.001 177.584 -0.015 0.000 1.064 375 A CA -1.006 51.014 52.037 -0.028 0.000 0.889 375 A CB -0.001 18.984 19.000 -0.026 0.000 1.251 375 A HN 0.192 nan 8.150 nan 0.000 0.538 376 P HA 0.211 nan 4.420 nan 0.000 0.264 376 P C 0.718 178.020 177.300 0.003 0.000 1.193 376 P CA 0.578 63.679 63.100 0.003 0.000 0.763 376 P CB 0.574 32.285 31.700 0.018 0.000 0.810 377 T N -0.608 113.945 114.554 -0.001 0.000 2.860 377 T HA 0.120 4.452 4.350 -0.030 0.000 0.299 377 T C 1.231 175.930 174.700 -0.002 0.000 1.045 377 T CA -0.581 61.517 62.100 -0.003 0.000 1.071 377 T CB 0.912 69.777 68.868 -0.006 0.000 0.985 377 T HN 0.377 nan 8.240 nan 0.000 0.537 378 K N 0.039 120.437 120.400 -0.003 0.000 2.152 378 K HA -0.119 4.183 4.320 -0.030 0.000 0.206 378 K C 1.998 178.590 176.600 -0.012 0.000 1.048 378 K CA 1.129 57.414 56.287 -0.004 0.000 0.933 378 K CB -0.360 32.138 32.500 -0.004 0.000 0.721 378 K HN 0.572 nan 8.250 nan 0.000 0.447 379 L N 1.151 122.365 121.223 -0.015 0.000 2.012 379 L HA -0.173 4.148 4.340 -0.030 0.000 0.210 379 L C 2.113 178.964 176.870 -0.032 0.000 1.073 379 L CA 1.734 56.559 54.840 -0.025 0.000 0.748 379 L CB -0.333 41.713 42.059 -0.021 0.000 0.891 379 L HN 0.259 nan 8.230 nan 0.000 0.431 380 M N -1.179 118.410 119.600 -0.020 0.000 2.159 380 M HA -0.248 4.213 4.480 -0.030 0.000 0.263 380 M C 2.243 178.534 176.300 -0.015 0.000 1.063 380 M CA 1.679 56.970 55.300 -0.016 0.000 1.110 380 M CB -0.191 32.409 32.600 -0.001 0.000 1.374 380 M HN 0.073 nan 8.290 nan 0.000 0.411 381 K N 0.324 120.721 120.400 -0.005 0.000 2.057 381 K HA -0.142 4.160 4.320 -0.030 0.000 0.207 381 K C 1.739 178.325 176.600 -0.023 0.000 1.049 381 K CA 1.435 57.726 56.287 0.006 0.000 0.931 381 K CB -0.054 32.455 32.500 0.014 0.000 0.714 381 K HN 0.369 nan 8.250 nan 0.000 0.440 382 E N -0.554 119.618 120.200 -0.048 0.000 2.107 382 E HA -0.124 4.207 4.350 -0.030 0.000 0.191 382 E C 1.792 178.276 176.600 -0.193 0.000 0.982 382 E CA 0.753 57.099 56.400 -0.089 0.000 0.809 382 E CB -0.017 29.644 29.700 -0.065 0.000 0.756 382 E HN 0.226 nan 8.360 nan 0.000 0.459 383 M N -0.159 119.338 119.600 -0.172 0.000 2.358 383 M HA -0.054 4.408 4.480 -0.030 0.000 0.264 383 M C 1.908 177.998 176.300 -0.349 0.000 1.064 383 M CA 0.946 56.097 55.300 -0.248 0.000 1.093 383 M CB -0.635 31.889 32.600 -0.126 0.000 1.401 383 M HN 0.067 nan 8.290 nan 0.000 0.440 384 G N -2.631 106.060 108.800 -0.182 0.000 3.502 384 G HA2 0.189 4.130 3.960 -0.030 0.000 0.267 384 G HA3 0.189 4.130 3.960 -0.030 0.000 0.267 384 G C -0.421 174.563 174.900 0.140 0.000 1.090 384 G CA -0.429 44.676 45.100 0.007 0.000 0.795 384 G HN 0.504 nan 8.290 nan 0.000 0.535 385 Y N -1.170 119.153 120.300 0.038 0.000 3.305 385 Y HA -0.250 4.282 4.550 -0.030 0.000 0.209 385 Y C 1.758 177.671 175.900 0.022 0.000 1.354 385 Y CA 0.604 58.721 58.100 0.028 0.000 1.392 385 Y CB -1.716 36.762 38.460 0.031 0.000 1.446 385 Y HN 0.745 nan 8.280 nan 0.000 0.553 386 G N -0.615 108.238 108.800 0.089 0.000 2.162 386 G HA2 -0.330 3.612 3.960 -0.030 0.000 0.260 386 G HA3 -0.330 3.612 3.960 -0.030 0.000 0.260 386 G C 0.129 175.063 174.900 0.057 0.000 0.976 386 G CA 0.250 45.387 45.100 0.061 0.000 0.655 386 G HN 0.572 nan 8.290 nan 0.000 0.533 387 Q N 0.393 120.242 119.800 0.081 0.000 2.296 387 Q HA 0.494 4.816 4.340 -0.030 0.000 0.262 387 Q C -0.002 176.049 176.000 0.086 0.000 0.981 387 Q CA 0.328 56.170 55.803 0.064 0.000 0.905 387 Q CB 1.006 29.806 28.738 0.102 0.000 1.186 387 Q HN 0.576 nan 8.270 nan 0.000 0.399 388 E N 1.490 121.722 120.200 0.054 0.000 2.317 388 E HA 0.148 4.480 4.350 -0.030 0.000 0.270 388 E C -1.412 175.269 176.600 0.135 0.000 0.885 388 E CA -0.927 55.533 56.400 0.099 0.000 0.760 388 E CB 1.688 31.421 29.700 0.054 0.000 1.227 388 E HN 0.448 nan 8.360 nan 0.000 0.434 389 Y N 1.976 122.327 120.300 0.085 0.000 2.717 389 Y HA -0.039 4.492 4.550 -0.031 0.000 0.330 389 Y C -0.041 175.900 175.900 0.068 0.000 1.217 389 Y CA 0.623 58.782 58.100 0.098 0.000 1.506 389 Y CB 0.346 38.862 38.460 0.094 0.000 1.268 389 Y HN 0.362 nan 8.280 nan 0.000 0.561 390 R N 6.198 126.298 120.500 -0.667 0.000 2.278 390 R HA 0.169 4.490 4.340 -0.030 0.000 0.322 390 R C -1.688 174.059 176.300 -0.923 0.000 1.058 390 R CA -0.653 55.093 56.100 -0.590 0.000 0.991 390 R CB -0.055 30.022 30.300 -0.371 0.000 1.140 390 R HN 0.666 nan 8.270 nan 0.000 0.518 391 Y N 3.293 123.108 120.300 -0.808 0.000 2.537 391 Y HA 0.121 4.653 4.550 -0.030 0.000 0.339 391 Y C 0.905 176.684 175.900 -0.202 0.000 1.066 391 Y CA -0.147 57.693 58.100 -0.434 0.000 1.357 391 Y CB 0.802 39.244 38.460 -0.031 0.000 1.175 391 Y HN 0.759 nan 8.280 nan 0.000 0.525 392 A N 5.377 127.942 122.820 -0.425 0.000 1.972 392 A HA -0.193 4.109 4.320 -0.030 0.000 0.219 392 A C 2.026 179.343 177.584 -0.445 0.000 1.169 392 A CA 1.674 53.472 52.037 -0.398 0.000 0.635 392 A CB -0.709 18.084 19.000 -0.346 0.000 0.810 392 A HN 0.964 nan 8.150 nan 0.000 0.446 393 H N 0.142 118.864 119.070 -0.579 0.000 2.421 393 H HA -0.089 4.449 4.556 -0.030 0.000 0.298 393 H C 0.705 175.928 175.328 -0.174 0.000 1.087 393 H CA 1.538 57.352 56.048 -0.390 0.000 1.330 393 H CB -0.148 29.306 29.762 -0.514 0.000 1.388 393 H HN 0.437 nan 8.280 nan 0.000 0.526 394 D N 0.919 121.312 120.400 -0.012 0.000 2.363 394 D HA 0.023 4.645 4.640 -0.030 0.000 0.226 394 D C 0.545 176.858 176.300 0.022 0.000 1.020 394 D CA 0.427 54.475 54.000 0.079 0.000 0.892 394 D CB 0.306 41.210 40.800 0.172 0.000 0.900 394 D HN 0.522 nan 8.370 nan 0.000 0.531 395 E N -0.115 120.072 120.200 -0.021 0.000 2.281 395 E HA 0.604 4.936 4.350 -0.030 0.000 0.257 395 E C -0.375 176.233 176.600 0.013 0.000 0.971 395 E CA -1.080 55.309 56.400 -0.019 0.000 0.839 395 E CB 1.651 31.314 29.700 -0.061 0.000 1.238 395 E HN -0.080 nan 8.360 nan 0.000 0.412 396 A N 1.972 124.807 122.820 0.025 0.000 2.546 396 A HA 0.005 4.307 4.320 -0.030 0.000 0.243 396 A C 0.415 178.056 177.584 0.095 0.000 1.063 396 A CA 0.052 52.122 52.037 0.056 0.000 0.757 396 A CB -0.291 18.739 19.000 0.051 0.000 0.991 396 A HN 0.781 nan 8.150 nan 0.000 0.503 397 N N 0.319 119.086 118.700 0.112 0.000 2.863 397 N HA -0.282 4.440 4.740 -0.030 0.000 0.245 397 N C 0.605 176.198 175.510 0.137 0.000 1.001 397 N CA 2.119 55.262 53.050 0.155 0.000 0.901 397 N CB -1.688 36.952 38.487 0.255 0.000 1.124 397 N HN 2.114 nan 8.380 nan 0.000 0.582 398 A N -1.437 121.432 122.820 0.082 0.000 2.872 398 A HA -0.279 4.023 4.320 -0.030 0.000 0.273 398 A C -0.101 177.514 177.584 0.051 0.000 1.442 398 A CA 1.602 53.644 52.037 0.008 0.000 0.801 398 A CB -2.357 16.652 19.000 0.015 0.000 1.031 398 A HN 0.672 nan 8.150 nan 0.000 0.582 399 Y N -1.264 118.999 120.300 -0.062 0.000 2.376 399 Y HA 0.522 5.053 4.550 -0.031 0.000 0.340 399 Y C 0.364 176.226 175.900 -0.064 0.000 0.965 399 Y CA -0.318 57.748 58.100 -0.057 0.000 1.078 399 Y CB 1.584 40.027 38.460 -0.027 0.000 1.193 399 Y HN 0.765 nan 8.280 nan 0.000 0.452 400 A N 5.414 127.931 122.820 -0.505 0.000 3.078 400 A HA 0.612 4.914 4.320 -0.030 0.000 0.279 400 A C 0.216 177.505 177.584 -0.491 0.000 1.594 400 A CA -0.074 51.737 52.037 -0.377 0.000 1.301 400 A CB -1.138 17.695 19.000 -0.280 0.000 1.162 400 A HN 0.901 nan 8.150 nan 0.000 0.585 401 A N 0.655 123.274 122.820 -0.336 0.000 2.567 401 A HA 0.437 4.739 4.320 -0.030 0.000 0.240 401 A C 1.653 179.123 177.584 -0.190 0.000 1.053 401 A CA 0.898 52.819 52.037 -0.193 0.000 0.755 401 A CB -0.417 18.574 19.000 -0.015 0.000 0.978 401 A HN 2.412 nan 8.150 nan 0.000 0.507 402 G N 1.255 109.961 108.800 -0.157 0.000 2.195 402 G HA2 -0.213 3.728 3.960 -0.030 0.000 0.246 402 G HA3 -0.213 3.728 3.960 -0.030 0.000 0.246 402 G C 0.228 174.996 174.900 -0.220 0.000 0.984 402 G CA 0.582 45.593 45.100 -0.149 0.000 0.633 402 G HN 1.141 nan 8.290 nan 0.000 0.525 403 E N 0.279 120.301 120.200 -0.297 0.000 2.404 403 E HA 0.531 4.863 4.350 -0.030 0.000 0.261 403 E C 0.028 176.377 176.600 -0.418 0.000 1.074 403 E CA -0.059 56.071 56.400 -0.449 0.000 0.917 403 E CB 1.141 30.509 29.700 -0.553 0.000 0.965 403 E HN 0.502 nan 8.360 nan 0.000 0.433 404 V N 5.232 124.824 119.914 -0.537 0.000 2.577 404 V HA 0.186 4.288 4.120 -0.030 0.000 0.303 404 V C -0.613 175.337 176.094 -0.241 0.000 1.042 404 V CA -0.532 61.626 62.300 -0.236 0.000 0.872 404 V CB 1.287 33.059 31.823 -0.084 0.000 0.998 404 V HN 0.766 nan 8.190 nan 0.000 0.423 405 Y N 2.482 122.848 120.300 0.109 0.000 2.449 405 Y HA 0.384 4.916 4.550 -0.031 0.000 0.254 405 Y C 0.605 176.466 175.900 -0.066 0.000 1.140 405 Y CA -0.283 57.824 58.100 0.011 0.000 1.272 405 Y CB 0.294 38.700 38.460 -0.090 0.000 1.114 405 Y HN 0.444 nan 8.280 nan 0.000 0.525 406 F N 2.107 122.181 119.950 0.206 0.000 2.371 406 F HA 0.357 4.866 4.527 -0.029 0.000 0.329 406 F C -1.849 174.049 175.800 0.164 0.000 1.107 406 F CA -3.040 55.050 58.000 0.149 0.000 1.137 406 F CB 0.202 39.255 39.000 0.089 0.000 1.214 406 F HN -0.182 nan 8.300 nan 0.000 0.536 407 P HA -0.000 nan 4.420 nan 0.000 0.267 407 P C -2.107 175.148 177.300 -0.076 0.000 1.200 407 P CA -1.043 62.114 63.100 0.095 0.000 0.772 407 P CB 0.041 31.719 31.700 -0.037 0.000 0.855 408 P HA -0.170 nan 4.420 nan 0.000 0.218 408 P C 0.887 177.932 177.300 -0.425 0.000 1.148 408 P CA 1.568 64.240 63.100 -0.713 0.000 0.822 408 P CB 0.010 31.044 31.700 -1.109 0.000 0.784 409 E N 0.265 120.200 120.200 -0.442 0.000 2.331 409 E HA -0.105 4.226 4.350 -0.030 0.000 0.199 409 E C 1.370 177.741 176.600 -0.383 0.000 1.008 409 E CA 0.913 57.056 56.400 -0.429 0.000 0.843 409 E CB -0.687 28.654 29.700 -0.598 0.000 0.761 409 E HN 0.516 nan 8.360 nan 0.000 0.507 410 I N -4.752 115.595 120.570 -0.372 0.000 2.979 410 I HA 0.515 4.667 4.170 -0.030 0.000 0.337 410 I C 1.045 176.981 176.117 -0.302 0.000 1.453 410 I CA -0.456 60.672 61.300 -0.288 0.000 0.891 410 I CB 0.776 38.638 38.000 -0.231 0.000 1.887 410 I HN -0.132 nan 8.210 nan 0.000 0.546 411 A N 1.253 123.970 122.820 -0.172 0.000 1.972 411 A HA -0.058 4.244 4.320 -0.030 0.000 0.219 411 A C 1.379 178.874 177.584 -0.147 0.000 1.169 411 A CA 1.261 53.278 52.037 -0.034 0.000 0.635 411 A CB -0.264 18.781 19.000 0.074 0.000 0.810 411 A HN 0.732 nan 8.150 nan 0.000 0.446 412 Q N 0.685 120.361 119.800 -0.207 0.000 2.655 412 Q HA 0.363 4.685 4.340 -0.030 0.000 0.228 412 Q C -1.306 174.525 176.000 -0.281 0.000 1.186 412 Q CA -0.081 55.616 55.803 -0.177 0.000 1.004 412 Q CB 0.649 29.329 28.738 -0.097 0.000 1.242 412 Q HN 0.260 nan 8.270 nan 0.000 0.558 413 T N 1.748 116.034 114.554 -0.447 0.000 2.971 413 T HA 0.467 4.799 4.350 -0.030 0.000 0.304 413 T C -0.727 173.690 174.700 -0.471 0.000 1.038 413 T CA -0.696 61.031 62.100 -0.621 0.000 1.007 413 T CB 1.641 69.714 68.868 -1.325 0.000 1.055 413 T HN 0.225 nan 8.240 nan 0.000 0.451 414 R N 1.959 122.267 120.500 -0.321 0.000 2.574 414 R HA 0.388 4.710 4.340 -0.030 0.000 0.288 414 R C -0.871 175.377 176.300 -0.086 0.000 1.004 414 R CA -0.494 55.458 56.100 -0.246 0.000 0.895 414 R CB 1.609 31.788 30.300 -0.202 0.000 1.191 414 R HN 0.648 nan 8.270 nan 0.000 0.444 415 Y N 0.943 121.277 120.300 0.056 0.000 2.589 415 Y HA 0.149 4.679 4.550 -0.034 0.000 0.271 415 Y C 0.164 176.174 175.900 0.183 0.000 1.107 415 Y CA -0.205 58.013 58.100 0.197 0.000 1.273 415 Y CB 0.212 38.804 38.460 0.220 0.000 1.266 415 Y HN 0.436 nan 8.280 nan 0.000 0.504 416 Y N 0.842 121.098 120.300 -0.072 0.000 2.369 416 Y HA 0.487 5.024 4.550 -0.022 0.000 0.337 416 Y C -1.762 173.921 175.900 -0.363 0.000 0.961 416 Y CA -2.292 55.775 58.100 -0.055 0.000 1.186 416 Y CB -0.039 38.430 38.460 0.015 0.000 1.139 416 Y HN -0.095 nan 8.280 nan 0.000 0.494 417 F N 8.177 127.959 119.950 -0.280 0.000 2.363 417 F HA 0.400 4.929 4.527 0.004 0.000 0.366 417 F C -2.041 173.485 175.800 -0.457 0.000 1.083 417 F CA -2.424 55.391 58.000 -0.308 0.000 1.176 417 F CB 0.592 39.535 39.000 -0.094 0.000 1.432 417 F HN 0.429 nan 8.300 nan 0.000 0.482 418 P HA -0.022 nan 4.420 nan 0.000 0.263 418 P C 0.457 177.704 177.300 -0.089 0.000 1.175 418 P CA 0.197 63.070 63.100 -0.378 0.000 0.761 418 P CB 0.731 32.270 31.700 -0.268 0.000 0.794 419 T N -0.194 114.350 114.554 -0.017 0.000 2.753 419 T HA 0.088 4.420 4.350 -0.030 0.000 0.309 419 T C 1.148 175.858 174.700 0.016 0.000 1.043 419 T CA -0.213 61.898 62.100 0.018 0.000 0.964 419 T CB 0.019 68.910 68.868 0.038 0.000 1.206 419 T HN 0.471 nan 8.240 nan 0.000 0.528 420 N N -1.294 117.418 118.700 0.020 0.000 2.203 420 N HA 0.121 4.843 4.740 -0.030 0.000 0.207 420 N C 0.123 175.644 175.510 0.019 0.000 1.130 420 N CA -0.496 52.565 53.050 0.018 0.000 0.861 420 N CB -0.272 38.224 38.487 0.015 0.000 1.005 420 N HN 0.469 nan 8.380 nan 0.000 0.507 421 R N 0.100 120.614 120.500 0.024 0.000 2.560 421 R HA 0.520 4.842 4.340 -0.030 0.000 0.270 421 R C 1.313 177.629 176.300 0.027 0.000 1.074 421 R CA 0.363 56.477 56.100 0.023 0.000 1.140 421 R CB 0.301 30.616 30.300 0.024 0.000 1.073 421 R HN 0.194 nan 8.270 nan 0.000 0.527 422 G N 1.303 110.115 108.800 0.020 0.000 2.632 422 G HA2 -0.357 3.585 3.960 -0.030 0.000 0.322 422 G HA3 -0.357 3.585 3.960 -0.030 0.000 0.322 422 G C 0.793 175.711 174.900 0.029 0.000 1.326 422 G CA 0.492 45.605 45.100 0.023 0.000 0.986 422 G HN 0.544 nan 8.290 nan 0.000 0.541 423 L N 0.857 122.103 121.223 0.038 0.000 2.362 423 L HA 0.032 4.354 4.340 -0.030 0.000 0.219 423 L C 2.723 179.623 176.870 0.050 0.000 1.134 423 L CA 1.393 56.257 54.840 0.041 0.000 0.807 423 L CB -0.464 41.623 42.059 0.046 0.000 0.927 423 L HN 0.637 nan 8.230 nan 0.000 0.447 424 E N 0.235 120.471 120.200 0.060 0.000 2.338 424 E HA -0.132 4.200 4.350 -0.030 0.000 0.197 424 E C 2.175 178.798 176.600 0.038 0.000 1.007 424 E CA 0.663 57.103 56.400 0.065 0.000 0.849 424 E CB -0.066 29.677 29.700 0.073 0.000 0.774 424 E HN 0.562 nan 8.360 nan 0.000 0.506 425 G N 2.121 110.939 108.800 0.029 0.000 2.480 425 G HA2 -0.283 3.659 3.960 -0.030 0.000 0.216 425 G HA3 -0.283 3.659 3.960 -0.030 0.000 0.216 425 G C 1.552 176.462 174.900 0.017 0.000 1.200 425 G CA 0.573 45.684 45.100 0.019 0.000 0.782 425 G HN 0.068 nan 8.290 nan 0.000 0.554 426 K N 0.208 120.617 120.400 0.015 0.000 2.148 426 K HA 0.071 4.373 4.320 -0.030 0.000 0.204 426 K C 2.483 179.095 176.600 0.020 0.000 1.050 426 K CA 0.490 56.781 56.287 0.007 0.000 0.942 426 K CB -0.309 32.190 32.500 -0.002 0.000 0.724 426 K HN 0.418 nan 8.250 nan 0.000 0.446 427 I N 0.737 121.331 120.570 0.041 0.000 2.179 427 I HA -0.212 3.940 4.170 -0.030 0.000 0.242 427 I C 2.516 178.667 176.117 0.056 0.000 1.088 427 I CA 1.529 62.870 61.300 0.068 0.000 1.357 427 I CB -0.786 37.289 38.000 0.125 0.000 1.051 427 I HN 0.204 nan 8.210 nan 0.000 0.409 428 G N 0.413 109.233 108.800 0.033 0.000 2.469 428 G HA2 -0.275 3.667 3.960 -0.030 0.000 0.219 428 G HA3 -0.275 3.667 3.960 -0.030 0.000 0.219 428 G C 1.507 176.428 174.900 0.036 0.000 1.150 428 G CA 0.998 46.109 45.100 0.018 0.000 0.763 428 G HN 0.453 nan 8.290 nan 0.000 0.561 429 E N -0.011 120.209 120.200 0.033 0.000 2.077 429 E HA -0.085 4.247 4.350 -0.030 0.000 0.193 429 E C 2.387 179.028 176.600 0.068 0.000 0.989 429 E CA 0.897 57.321 56.400 0.040 0.000 0.800 429 E CB -0.115 29.589 29.700 0.006 0.000 0.746 429 E HN 0.381 nan 8.360 nan 0.000 0.452 430 K N 0.997 121.426 120.400 0.048 0.000 2.057 430 K HA -0.137 4.164 4.320 -0.030 0.000 0.207 430 K C 2.162 178.832 176.600 0.117 0.000 1.049 430 K CA 0.919 57.252 56.287 0.076 0.000 0.931 430 K CB -0.053 32.467 32.500 0.033 0.000 0.714 430 K HN 0.122 nan 8.250 nan 0.000 0.440 431 L N 0.275 121.545 121.223 0.078 0.000 2.093 431 L HA -0.153 4.168 4.340 -0.030 0.000 0.208 431 L C 2.616 179.519 176.870 0.055 0.000 1.085 431 L CA 1.137 56.011 54.840 0.057 0.000 0.755 431 L CB -0.524 41.565 42.059 0.050 0.000 0.904 431 L HN 0.243 nan 8.230 nan 0.000 0.435 432 A N -0.587 122.279 122.820 0.076 0.000 1.902 432 A HA -0.277 4.025 4.320 -0.030 0.000 0.217 432 A C 2.005 179.651 177.584 0.104 0.000 1.181 432 A CA 1.565 53.648 52.037 0.077 0.000 0.623 432 A CB -1.045 18.003 19.000 0.080 0.000 0.818 432 A HN 0.606 nan 8.150 nan 0.000 0.443 433 W N 0.726 121.993 121.300 -0.054 0.000 2.358 433 W HA -0.128 4.512 4.660 -0.033 0.000 0.303 433 W C 1.773 178.222 176.519 -0.116 0.000 1.208 433 W CA 1.826 59.128 57.345 -0.071 0.000 1.274 433 W CB -0.270 29.144 29.460 -0.077 0.000 1.138 433 W HN 0.268 nan 8.180 nan 0.000 0.515 434 L N 0.382 121.539 121.223 -0.109 0.000 2.017 434 L HA -0.219 4.103 4.340 -0.030 0.000 0.208 434 L C 2.731 179.477 176.870 -0.207 0.000 1.073 434 L CA 1.498 56.082 54.840 -0.427 0.000 0.745 434 L CB -1.562 40.219 42.059 -0.463 0.000 0.894 434 L HN 0.060 nan 8.230 nan 0.000 0.432 435 A N -0.141 122.634 122.820 -0.075 0.000 1.908 435 A HA -0.254 4.048 4.320 -0.030 0.000 0.218 435 A C 2.188 179.737 177.584 -0.058 0.000 1.181 435 A CA 1.906 53.934 52.037 -0.015 0.000 0.627 435 A CB -0.493 18.512 19.000 0.008 0.000 0.818 435 A HN 0.452 nan 8.150 nan 0.000 0.445 436 E N -0.681 119.446 120.200 -0.122 0.000 2.038 436 E HA -0.222 4.110 4.350 -0.030 0.000 0.195 436 E C 2.298 178.779 176.600 -0.199 0.000 1.000 436 E CA 1.330 57.639 56.400 -0.152 0.000 0.803 436 E CB -0.154 29.441 29.700 -0.176 0.000 0.750 436 E HN 0.505 nan 8.360 nan 0.000 0.448 437 Q N 0.792 120.382 119.800 -0.352 0.000 2.217 437 Q HA -0.219 4.103 4.340 -0.030 0.000 0.209 437 Q C 1.643 177.594 176.000 -0.081 0.000 0.988 437 Q CA 1.297 56.932 55.803 -0.280 0.000 0.878 437 Q CB -0.335 28.180 28.738 -0.371 0.000 0.909 437 Q HN 0.385 nan 8.270 nan 0.000 0.424 438 D N 0.072 120.465 120.400 -0.012 0.000 2.103 438 D HA -0.109 4.513 4.640 -0.030 0.000 0.199 438 D C 2.016 178.299 176.300 -0.028 0.000 0.978 438 D CA 0.825 54.835 54.000 0.016 0.000 0.829 438 D CB 0.047 40.886 40.800 0.065 0.000 0.981 438 D HN 0.224 nan 8.370 nan 0.000 0.464 439 Q N 0.599 120.379 119.800 -0.034 0.000 2.050 439 Q HA -0.063 4.259 4.340 -0.030 0.000 0.202 439 Q C 1.649 177.623 176.000 -0.043 0.000 0.980 439 Q CA 1.011 56.794 55.803 -0.034 0.000 0.840 439 Q CB -0.030 28.690 28.738 -0.030 0.000 0.898 439 Q HN 0.157 nan 8.270 nan 0.000 0.424 440 N N -0.172 118.494 118.700 -0.057 0.000 2.512 440 N HA -0.045 4.677 4.740 -0.030 0.000 0.183 440 N C 0.124 175.601 175.510 -0.055 0.000 1.073 440 N CA 0.307 53.324 53.050 -0.055 0.000 0.911 440 N CB -0.149 38.297 38.487 -0.068 0.000 0.964 440 N HN 0.048 nan 8.380 nan 0.000 0.447 441 S N 1.651 117.316 115.700 -0.059 0.000 2.560 441 S HA 0.114 4.566 4.470 -0.030 0.000 0.284 441 S C -1.249 173.315 174.600 -0.060 0.000 1.327 441 S CA -1.137 57.025 58.200 -0.063 0.000 1.055 441 S CB 1.027 64.181 63.200 -0.077 0.000 0.868 441 S HN 0.075 nan 8.310 nan 0.000 0.506 442 P HA 0.198 nan 4.420 nan 0.000 0.230 442 P C -0.098 177.163 177.300 -0.066 0.000 1.168 442 P CA 0.578 63.646 63.100 -0.054 0.000 0.793 442 P CB -0.004 31.669 31.700 -0.045 0.000 0.851 443 I N 0.739 121.259 120.570 -0.084 0.000 2.306 443 I HA 0.255 4.406 4.170 -0.030 0.000 0.288 443 I C 0.289 176.326 176.117 -0.135 0.000 1.036 443 I CA -0.494 60.741 61.300 -0.107 0.000 1.221 443 I CB 0.802 38.730 38.000 -0.120 0.000 1.385 443 I HN -0.287 nan 8.210 nan 0.000 0.472 444 K N 5.661 125.982 120.400 -0.130 0.000 2.221 444 K HA 0.478 4.780 4.320 -0.030 0.000 0.258 444 K C -0.237 176.239 176.600 -0.207 0.000 0.944 444 K CA -1.023 55.172 56.287 -0.153 0.000 0.823 444 K CB 2.016 34.456 32.500 -0.099 0.000 1.113 444 K HN 0.397 nan 8.250 nan 0.000 0.431 445 R N 2.092 122.396 120.500 -0.326 0.000 2.489 445 R HA -0.031 4.291 4.340 -0.030 0.000 0.287 445 R C -0.348 175.753 176.300 -0.332 0.000 1.053 445 R CA 0.729 56.510 56.100 -0.533 0.000 1.036 445 R CB 0.039 29.786 30.300 -0.922 0.000 0.966 445 R HN 0.691 nan 8.270 nan 0.000 0.432 446 Y N -1.095 119.138 120.300 -0.112 0.000 4.841 446 Y HA -0.329 4.203 4.550 -0.032 0.000 0.242 446 Y C 0.400 176.253 175.900 -0.078 0.000 1.002 446 Y CA 0.627 58.678 58.100 -0.082 0.000 2.011 446 Y CB -1.705 36.718 38.460 -0.062 0.000 1.554 446 Y HN 0.588 nan 8.280 nan 0.000 0.618 447 R N 0.000 120.521 120.500 0.035 0.000 2.786 447 R HA 0.000 4.322 4.340 -0.030 0.000 0.208 447 R CA 0.000 56.102 56.100 0.003 0.000 0.921 447 R CB 0.000 30.293 30.300 -0.011 0.000 0.687 447 R HN 0.000 nan 8.270 nan 0.000 0.535