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 2gpw_1_D DATA FIRST_RESID -4 DATA SEQUENCE PRGSHMLDKI VIANRGEIAL RILRACKELG IKTVAVHSSA DRDLKHVLLA DATA SEQUENCE DETVCIGPAP SVKSYLNIPA IISAAEITGA VAIHPGYGFL SENANFAEQV DATA SEQUENCE ERSGFIFIGP KAETIRLMGD KVSAIAAMKK AGVPCVPGSD GPLGDDMDKN DATA SEQUENCE RAIAKRIGYP VIIKASGXXX XXGMRVVRGD AELAQSISMT RAEAKAAFSN DATA SEQUENCE DMVYMEKYLE NPRHVEIQVL ADGQGNAIYL AERDCSMQRR HQKVVEEAPA DATA SEQUENCE PGITPELRRY IGERCAKACV DIGYRGAGTF EFLFENGEFY FIEMNTRIQV DATA SEQUENCE EHPVTEMITG VDLIKEQLRI AAGQPLSIKQ EEVHVRGHAV ECRINAEDPN DATA SEQUENCE TFLPSPGKIT RFHAPGGAGV RWESHIYAGY TVPPYYDSMI GKLICYGENR DATA SEQUENCE DVAIARMKNA LQELIIDGIK TNVDLQIRIM NDENFQHGGT NIHYLEKKLG DATA SEQUENCE LQ 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 -4 P HA 0.000 nan 4.420 nan 0.000 0.216 -4 P C 0.000 177.306 177.300 0.010 0.000 1.155 -4 P CA 0.000 63.104 63.100 0.006 0.000 0.800 -4 P CB 0.000 31.702 31.700 0.003 0.000 0.726 -3 R N 0.758 121.265 120.500 0.012 0.000 2.449 -3 R HA 0.548 4.894 4.340 0.010 0.000 0.296 -3 R C 0.717 177.026 176.300 0.016 0.000 1.047 -3 R CA 0.453 56.564 56.100 0.018 0.000 1.018 -3 R CB -0.423 29.889 30.300 0.020 0.000 0.962 -3 R HN 0.917 nan 8.270 nan 0.000 0.428 -2 G N 0.317 109.131 108.800 0.023 0.000 2.246 -2 G HA2 -0.056 3.910 3.960 0.010 0.000 0.196 -2 G HA3 -0.056 3.910 3.960 0.010 0.000 0.196 -2 G C -0.118 174.795 174.900 0.023 0.000 2.264 -2 G CA -0.108 45.002 45.100 0.017 0.000 1.089 -2 G HN 0.513 nan 8.290 nan 0.000 0.599 -1 S N 0.510 116.238 115.700 0.047 0.000 2.651 -1 S HA 0.403 4.879 4.470 0.010 0.000 0.259 -1 S C 0.146 174.811 174.600 0.108 0.000 1.073 -1 S CA 0.977 59.212 58.200 0.058 0.000 1.090 -1 S CB 0.304 63.539 63.200 0.058 0.000 1.042 -1 S HN 1.426 nan 8.310 nan 0.000 0.581 0 H N -0.461 118.609 119.070 0.000 0.000 3.093 0 H HA 0.283 4.844 4.556 0.009 0.000 0.312 0 H C 0.403 175.732 175.328 0.001 0.000 1.213 0 H CA -0.216 55.831 56.048 -0.001 0.000 1.366 0 H CB 0.558 30.320 29.762 -0.001 0.000 1.998 0 H HN 0.042 nan 8.280 nan 0.000 0.522 1 M N 3.125 122.643 119.600 -0.137 0.000 2.108 1 M HA -0.004 4.482 4.480 0.010 0.000 0.261 1 M C -0.101 176.294 176.300 0.160 0.000 1.066 1 M CA 1.650 56.954 55.300 0.007 0.000 1.107 1 M CB 0.041 32.606 32.600 -0.059 0.000 1.356 1 M HN 0.578 nan 8.290 nan 0.000 0.406 2 L N 1.530 122.995 121.223 0.403 0.000 2.376 2 L HA -0.028 4.318 4.340 0.010 0.000 0.250 2 L C 1.153 178.106 176.870 0.138 0.000 1.335 2 L CA -0.414 54.559 54.840 0.222 0.000 1.214 2 L CB -0.821 41.327 42.059 0.149 0.000 1.395 2 L HN 0.369 nan 8.230 nan 0.000 0.424 3 D N 2.117 122.586 120.400 0.115 0.000 2.133 3 D HA -0.200 4.446 4.640 0.010 0.000 0.192 3 D C 0.750 177.076 176.300 0.044 0.000 1.001 3 D CA 1.529 55.575 54.000 0.076 0.000 0.844 3 D CB 0.495 41.332 40.800 0.062 0.000 0.944 3 D HN 0.395 nan 8.370 nan 0.000 0.447 4 K N -0.260 120.165 120.400 0.040 0.000 2.535 4 K HA 0.445 4.771 4.320 0.010 0.000 0.250 4 K C -1.332 175.277 176.600 0.015 0.000 0.948 4 K CA -0.587 55.713 56.287 0.022 0.000 0.796 4 K CB 1.477 33.993 32.500 0.027 0.000 1.216 4 K HN -0.073 nan 8.250 nan 0.000 0.432 5 I N 3.320 123.886 120.570 -0.006 0.000 2.569 5 I HA 0.330 4.506 4.170 0.010 0.000 0.296 5 I C -0.482 175.621 176.117 -0.024 0.000 1.028 5 I CA -1.408 59.883 61.300 -0.015 0.000 1.082 5 I CB 2.263 40.251 38.000 -0.020 0.000 1.264 5 I HN 0.250 nan 8.210 nan 0.000 0.429 6 V N 6.328 126.219 119.914 -0.037 0.000 2.407 6 V HA 0.334 4.460 4.120 0.010 0.000 0.278 6 V C 0.190 176.278 176.094 -0.010 0.000 1.037 6 V CA -0.368 61.909 62.300 -0.037 0.000 0.900 6 V CB 1.429 33.204 31.823 -0.079 0.000 0.983 6 V HN 0.421 nan 8.190 nan 0.000 0.459 7 I N 4.886 125.447 120.570 -0.016 0.000 2.287 7 I HA 0.347 4.523 4.170 0.010 0.000 0.290 7 I C 0.845 176.929 176.117 -0.054 0.000 1.069 7 I CA -0.185 61.081 61.300 -0.058 0.000 1.237 7 I CB 1.162 39.098 38.000 -0.105 0.000 1.418 7 I HN 0.669 nan 8.210 nan 0.000 0.481 8 A N 6.396 129.199 122.820 -0.030 0.000 3.091 8 A HA 0.355 4.681 4.320 0.010 0.000 0.264 8 A C 0.100 177.573 177.584 -0.186 0.000 1.673 8 A CA -0.023 51.990 52.037 -0.041 0.000 1.362 8 A CB -0.496 18.546 19.000 0.070 0.000 1.137 8 A HN 0.797 nan 8.150 nan 0.000 0.617 9 N N 0.124 118.633 118.700 -0.319 0.000 3.441 9 N HA 0.397 5.143 4.740 0.010 0.000 0.313 9 N C -0.888 174.184 175.510 -0.730 0.000 1.526 9 N CA -0.374 52.304 53.050 -0.619 0.000 0.871 9 N CB 1.197 39.392 38.487 -0.487 0.000 1.779 9 N HN 0.650 nan 8.380 nan 0.000 0.529 10 R N -0.917 119.091 120.500 -0.820 0.000 2.962 10 R HA 0.723 5.070 4.340 0.010 0.000 0.256 10 R C 0.678 176.606 176.300 -0.619 0.000 1.199 10 R CA -0.057 55.618 56.100 -0.709 0.000 1.012 10 R CB -0.109 29.631 30.300 -0.935 0.000 1.289 10 R HN 0.653 nan 8.270 nan 0.000 0.462 11 G N 0.869 109.298 108.800 -0.618 0.000 2.594 11 G HA2 -0.484 3.482 3.960 0.010 0.000 0.297 11 G HA3 -0.484 3.482 3.960 0.010 0.000 0.297 11 G C 0.734 175.262 174.900 -0.620 0.000 1.273 11 G CA 1.217 45.776 45.100 -0.902 0.000 0.974 11 G HN 1.005 nan 8.290 nan 0.000 0.552 12 E N -0.263 119.760 120.200 -0.295 0.000 2.077 12 E HA -0.002 4.354 4.350 0.010 0.000 0.193 12 E C 2.497 178.988 176.600 -0.181 0.000 0.989 12 E CA 2.101 58.449 56.400 -0.088 0.000 0.800 12 E CB -0.261 29.444 29.700 0.007 0.000 0.746 12 E HN 0.835 nan 8.360 nan 0.000 0.452 13 I N 0.940 121.363 120.570 -0.244 0.000 2.361 13 I HA -0.108 4.068 4.170 0.010 0.000 0.251 13 I C 2.195 178.058 176.117 -0.424 0.000 1.133 13 I CA 1.405 62.508 61.300 -0.328 0.000 1.413 13 I CB -0.721 36.829 38.000 -0.749 0.000 1.073 13 I HN 0.261 nan 8.210 nan 0.000 0.424 14 A N -0.102 122.390 122.820 -0.548 0.000 1.930 14 A HA -0.151 4.176 4.320 0.010 0.000 0.217 14 A C 2.196 179.440 177.584 -0.566 0.000 1.175 14 A CA 1.737 53.342 52.037 -0.720 0.000 0.627 14 A CB -0.975 17.289 19.000 -1.226 0.000 0.815 14 A HN 0.486 nan 8.150 nan 0.000 0.443 15 L N -0.309 120.682 121.223 -0.386 0.000 2.109 15 L HA -0.012 4.334 4.340 0.010 0.000 0.207 15 L C 2.333 179.124 176.870 -0.130 0.000 1.086 15 L CA 2.235 56.983 54.840 -0.153 0.000 0.760 15 L CB -0.620 41.398 42.059 -0.068 0.000 0.910 15 L HN 0.391 nan 8.230 nan 0.000 0.437 16 R N 0.225 120.636 120.500 -0.148 0.000 2.083 16 R HA -0.125 4.222 4.340 0.010 0.000 0.237 16 R C 2.105 178.333 176.300 -0.121 0.000 1.137 16 R CA 2.214 58.261 56.100 -0.090 0.000 0.951 16 R CB -0.830 29.452 30.300 -0.029 0.000 0.851 16 R HN 0.516 nan 8.270 nan 0.000 0.434 17 I N 0.190 120.625 120.570 -0.225 0.000 2.315 17 I HA -0.199 3.977 4.170 0.010 0.000 0.248 17 I C 2.233 178.250 176.117 -0.167 0.000 1.117 17 I CA 0.833 61.973 61.300 -0.267 0.000 1.404 17 I CB -0.217 37.489 38.000 -0.490 0.000 1.071 17 I HN 0.226 nan 8.210 nan 0.000 0.419 18 L N 0.850 121.990 121.223 -0.139 0.000 2.046 18 L HA -0.208 4.138 4.340 0.010 0.000 0.208 18 L C 2.751 179.592 176.870 -0.049 0.000 1.077 18 L CA 1.628 56.427 54.840 -0.068 0.000 0.747 18 L CB -0.271 41.780 42.059 -0.014 0.000 0.896 18 L HN 0.076 nan 8.230 nan 0.000 0.432 19 R N -0.497 119.976 120.500 -0.046 0.000 2.096 19 R HA -0.131 4.215 4.340 0.010 0.000 0.235 19 R C 2.323 178.604 176.300 -0.031 0.000 1.127 19 R CA 1.222 57.305 56.100 -0.028 0.000 0.968 19 R CB -0.571 29.718 30.300 -0.018 0.000 0.861 19 R HN 0.532 nan 8.270 nan 0.000 0.440 20 A N 0.593 123.387 122.820 -0.043 0.000 1.902 20 A HA -0.190 4.136 4.320 0.010 0.000 0.217 20 A C 2.378 179.929 177.584 -0.056 0.000 1.181 20 A CA 1.486 53.498 52.037 -0.042 0.000 0.623 20 A CB -0.855 18.116 19.000 -0.048 0.000 0.818 20 A HN 0.450 nan 8.150 nan 0.000 0.443 21 C N -0.450 118.809 119.300 -0.067 0.000 2.436 21 C HA -0.098 4.368 4.460 0.010 0.000 0.277 21 C C 2.727 177.686 174.990 -0.052 0.000 1.241 21 C CA 1.296 60.268 59.018 -0.076 0.000 1.721 21 C CB -1.050 26.650 27.740 -0.067 0.000 2.043 21 C HN 0.604 nan 8.230 nan 0.000 0.472 22 K N 0.622 121.001 120.400 -0.035 0.000 2.063 22 K HA -0.202 4.125 4.320 0.010 0.000 0.208 22 K C 1.915 178.507 176.600 -0.014 0.000 1.048 22 K CA 1.410 57.685 56.287 -0.020 0.000 0.928 22 K CB -0.341 32.150 32.500 -0.014 0.000 0.713 22 K HN 0.605 nan 8.250 nan 0.000 0.442 23 E N 0.694 120.885 120.200 -0.016 0.000 2.118 23 E HA -0.162 4.194 4.350 0.010 0.000 0.195 23 E C 1.634 178.233 176.600 -0.002 0.000 0.992 23 E CA 0.970 57.366 56.400 -0.007 0.000 0.804 23 E CB 0.008 29.703 29.700 -0.007 0.000 0.741 23 E HN 0.267 nan 8.360 nan 0.000 0.458 24 L N -0.706 120.508 121.223 -0.015 0.000 2.592 24 L HA 0.188 4.534 4.340 0.010 0.000 0.227 24 L C 1.149 178.028 176.870 0.014 0.000 1.127 24 L CA 0.210 55.051 54.840 0.002 0.000 0.884 24 L CB 0.265 42.294 42.059 -0.050 0.000 1.065 24 L HN 0.220 nan 8.230 nan 0.000 0.457 25 G N 1.351 110.152 108.800 0.002 0.000 2.176 25 G HA2 -0.283 3.683 3.960 0.010 0.000 0.252 25 G HA3 -0.283 3.683 3.960 0.010 0.000 0.252 25 G C 0.119 175.023 174.900 0.007 0.000 1.024 25 G CA -0.110 44.996 45.100 0.010 0.000 0.755 25 G HN 0.328 nan 8.290 nan 0.000 0.507 26 I N 0.435 120.994 120.570 -0.020 0.000 2.342 26 I HA 0.238 4.415 4.170 0.010 0.000 0.291 26 I C 0.888 176.993 176.117 -0.020 0.000 1.010 26 I CA -0.608 60.674 61.300 -0.030 0.000 1.308 26 I CB 1.031 38.976 38.000 -0.093 0.000 1.400 26 I HN -0.003 nan 8.210 nan 0.000 0.488 27 K N 4.424 124.820 120.400 -0.006 0.000 2.401 27 K HA 0.196 4.522 4.320 0.010 0.000 0.278 27 K C 0.138 176.733 176.600 -0.009 0.000 1.018 27 K CA -0.119 56.166 56.287 -0.003 0.000 0.981 27 K CB 0.554 33.057 32.500 0.005 0.000 0.933 27 K HN 0.659 nan 8.250 nan 0.000 0.477 28 T N -1.654 112.895 114.554 -0.008 0.000 2.895 28 T HA 0.508 4.864 4.350 0.010 0.000 0.283 28 T C -0.336 174.363 174.700 -0.001 0.000 1.014 28 T CA -0.939 61.158 62.100 -0.006 0.000 1.037 28 T CB 1.297 70.164 68.868 -0.001 0.000 1.006 28 T HN 0.151 nan 8.240 nan 0.000 0.468 29 V N 1.907 121.822 119.914 0.001 0.000 2.447 29 V HA 0.689 4.815 4.120 0.010 0.000 0.292 29 V C 0.109 176.217 176.094 0.023 0.000 1.021 29 V CA -1.031 61.270 62.300 0.001 0.000 0.850 29 V CB 1.139 32.950 31.823 -0.019 0.000 1.005 29 V HN 1.281 nan 8.190 nan 0.000 0.426 30 A N 5.358 128.204 122.820 0.044 0.000 2.252 30 A HA 0.779 5.105 4.320 0.010 0.000 0.309 30 A C -0.145 177.498 177.584 0.099 0.000 1.285 30 A CA -0.484 51.619 52.037 0.110 0.000 0.900 30 A CB 0.847 19.869 19.000 0.036 0.000 1.157 30 A HN 1.144 nan 8.150 nan 0.000 0.536 31 V N 1.975 121.936 119.914 0.077 0.000 2.567 31 V HA 0.876 5.002 4.120 0.010 0.000 0.289 31 V C -0.353 175.784 176.094 0.072 0.000 1.049 31 V CA -0.372 61.910 62.300 -0.031 0.000 0.969 31 V CB 0.610 32.397 31.823 -0.060 0.000 0.995 31 V HN 1.232 nan 8.190 nan 0.000 0.471 32 H N 0.696 119.725 119.070 -0.068 0.000 3.068 32 H HA 0.678 5.240 4.556 0.010 0.000 0.342 32 H C -0.407 174.770 175.328 -0.250 0.000 1.284 32 H CA -0.192 55.810 56.048 -0.076 0.000 1.181 32 H CB 0.672 30.462 29.762 0.047 0.000 1.898 32 H HN 0.972 nan 8.280 nan 0.000 0.540 33 S N 0.697 116.268 115.700 -0.216 0.000 2.600 33 S HA 0.129 4.605 4.470 0.010 0.000 0.265 33 S C 1.302 175.974 174.600 0.119 0.000 1.325 33 S CA -0.062 58.032 58.200 -0.176 0.000 1.002 33 S CB 0.978 64.086 63.200 -0.154 0.000 0.921 33 S HN 1.116 nan 8.310 nan 0.000 0.554 34 S N 1.673 117.387 115.700 0.023 0.000 2.370 34 S HA -0.152 4.324 4.470 0.010 0.000 0.226 34 S C 2.014 176.672 174.600 0.097 0.000 1.033 34 S CA 0.899 59.143 58.200 0.075 0.000 1.011 34 S CB -1.395 61.805 63.200 0.001 0.000 0.852 34 S HN 1.214 nan 8.310 nan 0.000 0.457 35 A N 1.549 124.404 122.820 0.059 0.000 2.070 35 A HA -0.036 4.290 4.320 0.010 0.000 0.220 35 A C 1.435 179.140 177.584 0.202 0.000 1.159 35 A CA 1.461 53.564 52.037 0.110 0.000 0.656 35 A CB -0.490 18.519 19.000 0.014 0.000 0.800 35 A HN 0.467 nan 8.150 nan 0.000 0.453 36 D N -0.767 119.756 120.400 0.207 0.000 2.460 36 D HA 0.069 4.715 4.640 0.010 0.000 0.229 36 D C 1.721 177.977 176.300 -0.075 0.000 1.170 36 D CA 0.092 54.187 54.000 0.157 0.000 0.827 36 D CB -0.035 40.879 40.800 0.190 0.000 0.973 36 D HN 0.712 nan 8.370 nan 0.000 0.496 37 R N -0.126 120.335 120.500 -0.065 0.000 2.193 37 R HA -0.057 4.289 4.340 0.010 0.000 0.229 37 R C 0.251 176.479 176.300 -0.119 0.000 1.110 37 R CA 1.026 57.008 56.100 -0.197 0.000 0.988 37 R CB 0.010 30.304 30.300 -0.010 0.000 0.871 37 R HN -0.138 nan 8.270 nan 0.000 0.458 38 D N 0.650 121.082 120.400 0.053 0.000 2.388 38 D HA 0.174 4.820 4.640 0.010 0.000 0.221 38 D C -0.082 176.369 176.300 0.252 0.000 1.133 38 D CA -0.106 54.006 54.000 0.187 0.000 0.831 38 D CB 0.237 41.226 40.800 0.315 0.000 0.962 38 D HN 0.178 nan 8.370 nan 0.000 0.502 39 L N 0.988 122.260 121.223 0.082 0.000 2.453 39 L HA 0.006 4.352 4.340 0.010 0.000 0.272 39 L C 1.867 178.727 176.870 -0.017 0.000 1.182 39 L CA -0.245 54.614 54.840 0.032 0.000 0.858 39 L CB 0.980 43.032 42.059 -0.011 0.000 1.120 39 L HN -0.226 nan 8.230 nan 0.000 0.474 40 K N 2.375 122.808 120.400 0.055 0.000 2.059 40 K HA -0.255 4.071 4.320 0.010 0.000 0.212 40 K C 2.163 178.745 176.600 -0.029 0.000 1.050 40 K CA 2.117 58.413 56.287 0.016 0.000 0.927 40 K CB -0.208 32.334 32.500 0.070 0.000 0.714 40 K HN 0.758 nan 8.250 nan 0.000 0.447 41 H N -0.806 118.220 119.070 -0.072 0.000 2.457 41 H HA -0.022 4.540 4.556 0.010 0.000 0.294 41 H C 1.779 177.063 175.328 -0.073 0.000 1.064 41 H CA 1.454 57.453 56.048 -0.081 0.000 1.330 41 H CB -0.504 29.192 29.762 -0.110 0.000 1.395 41 H HN 0.054 nan 8.280 nan 0.000 0.541 42 V N 1.684 121.095 119.914 -0.838 0.000 2.358 42 V HA -0.214 3.913 4.120 0.010 0.000 0.246 42 V C 3.061 178.988 176.094 -0.278 0.000 1.047 42 V CA 1.430 63.361 62.300 -0.616 0.000 1.035 42 V CB -0.559 30.916 31.823 -0.579 0.000 0.658 42 V HN 0.281 nan 8.190 nan 0.000 0.452 43 L N -0.917 120.183 121.223 -0.204 0.000 2.141 43 L HA -0.107 4.239 4.340 0.010 0.000 0.209 43 L C 2.087 178.897 176.870 -0.101 0.000 1.094 43 L CA 1.291 56.055 54.840 -0.127 0.000 0.763 43 L CB -0.268 41.718 42.059 -0.123 0.000 0.908 43 L HN 0.306 nan 8.230 nan 0.000 0.437 44 L N -0.832 120.333 121.223 -0.097 0.000 2.567 44 L HA 0.211 4.557 4.340 0.010 0.000 0.225 44 L C 1.304 178.148 176.870 -0.045 0.000 1.119 44 L CA -0.529 54.276 54.840 -0.058 0.000 0.871 44 L CB -0.178 41.860 42.059 -0.036 0.000 1.036 44 L HN 0.091 nan 8.230 nan 0.000 0.459 45 A N 0.016 122.798 122.820 -0.063 0.000 2.406 45 A HA 0.028 4.354 4.320 0.010 0.000 0.243 45 A C 0.735 178.303 177.584 -0.027 0.000 1.082 45 A CA -0.207 51.808 52.037 -0.036 0.000 0.786 45 A CB 0.255 19.226 19.000 -0.048 0.000 1.029 45 A HN 0.148 nan 8.150 nan 0.000 0.495 46 D N 0.228 120.619 120.400 -0.014 0.000 2.149 46 D HA 0.006 4.652 4.640 0.010 0.000 0.201 46 D C 0.206 176.500 176.300 -0.009 0.000 0.972 46 D CA 1.381 55.374 54.000 -0.011 0.000 0.835 46 D CB 0.266 41.063 40.800 -0.006 0.000 0.966 46 D HN 0.743 nan 8.370 nan 0.000 0.476 47 E N -0.652 119.544 120.200 -0.008 0.000 2.356 47 E HA 0.400 4.756 4.350 0.010 0.000 0.275 47 E C -0.727 175.873 176.600 -0.001 0.000 0.904 47 E CA -0.588 55.809 56.400 -0.005 0.000 0.757 47 E CB 2.517 32.213 29.700 -0.005 0.000 1.232 47 E HN -0.048 nan 8.360 nan 0.000 0.442 48 T N -1.989 112.569 114.554 0.007 0.000 2.907 48 T HA 0.705 5.061 4.350 0.010 0.000 0.292 48 T C -0.763 173.922 174.700 -0.025 0.000 1.043 48 T CA -0.746 61.372 62.100 0.030 0.000 1.003 48 T CB 1.386 70.319 68.868 0.108 0.000 1.084 48 T HN 0.160 nan 8.240 nan 0.000 0.483 49 V N 1.485 121.336 119.914 -0.105 0.000 2.577 49 V HA 0.350 4.476 4.120 0.010 0.000 0.294 49 V C 0.174 176.028 176.094 -0.400 0.000 1.052 49 V CA -1.239 60.952 62.300 -0.182 0.000 0.891 49 V CB 1.249 32.996 31.823 -0.127 0.000 1.017 49 V HN 1.319 nan 8.190 nan 0.000 0.436 50 C N 7.024 126.059 119.300 -0.442 0.000 2.627 50 C HA 0.380 4.846 4.460 0.010 0.000 0.404 50 C C 1.717 176.503 174.990 -0.340 0.000 1.340 50 C CA -0.173 58.509 59.018 -0.559 0.000 1.758 50 C CB -1.182 26.369 27.740 -0.315 0.000 2.501 50 C HN 0.881 nan 8.230 nan 0.000 0.588 51 I N 4.644 124.998 120.570 -0.361 0.000 3.861 51 I HA 0.532 4.708 4.170 0.010 0.000 0.329 51 I C 0.809 176.786 176.117 -0.233 0.000 1.321 51 I CA 0.490 61.630 61.300 -0.266 0.000 1.126 51 I CB -0.760 37.073 38.000 -0.279 0.000 1.018 51 I HN 0.859 nan 8.210 nan 0.000 0.407 52 G N 1.639 110.308 108.800 -0.218 0.000 2.359 52 G HA2 0.061 4.027 3.960 0.010 0.000 0.303 52 G HA3 0.061 4.027 3.960 0.010 0.000 0.303 52 G C -3.292 171.512 174.900 -0.159 0.000 1.293 52 G CA -0.763 44.237 45.100 -0.166 0.000 0.964 52 G HN 0.003 nan 8.290 nan 0.000 0.531 53 P HA 0.422 nan 4.420 nan 0.000 0.275 53 P C 1.328 178.530 177.300 -0.164 0.000 1.266 53 P CA 0.763 63.788 63.100 -0.125 0.000 0.793 53 P CB 0.650 32.293 31.700 -0.095 0.000 1.074 54 A N 0.846 123.513 122.820 -0.255 0.000 1.896 54 A HA -0.126 4.200 4.320 0.010 0.000 0.220 54 A C -1.058 176.388 177.584 -0.230 0.000 1.206 54 A CA 1.652 53.418 52.037 -0.451 0.000 0.647 54 A CB -2.807 15.421 19.000 -1.288 0.000 0.828 54 A HN 0.550 nan 8.150 nan 0.000 0.455 55 P HA 0.088 nan 4.420 nan 0.000 0.262 55 P C 0.622 177.999 177.300 0.129 0.000 1.182 55 P CA 0.630 63.745 63.100 0.026 0.000 0.761 55 P CB 0.710 32.422 31.700 0.021 0.000 0.795 56 S N 2.274 118.149 115.700 0.291 0.000 2.370 56 S HA -0.146 4.330 4.470 0.010 0.000 0.226 56 S C 1.819 176.544 174.600 0.209 0.000 1.033 56 S CA 1.690 60.132 58.200 0.404 0.000 1.011 56 S CB -0.967 62.580 63.200 0.578 0.000 0.852 56 S HN 0.544 nan 8.310 nan 0.000 0.457 57 V N 0.469 120.469 119.914 0.144 0.000 2.568 57 V HA -0.104 4.022 4.120 0.010 0.000 0.253 57 V C 1.537 177.650 176.094 0.032 0.000 1.072 57 V CA 1.586 63.935 62.300 0.082 0.000 1.084 57 V CB -0.709 31.153 31.823 0.064 0.000 0.676 57 V HN 0.387 nan 8.190 nan 0.000 0.469 58 K N 0.823 121.229 120.400 0.009 0.000 2.361 58 K HA 0.185 4.511 4.320 0.010 0.000 0.194 58 K C 1.759 178.301 176.600 -0.095 0.000 1.032 58 K CA 0.858 57.123 56.287 -0.037 0.000 1.048 58 K CB 0.379 32.853 32.500 -0.042 0.000 0.842 58 K HN 0.765 nan 8.250 nan 0.000 0.526 59 S N -0.585 115.039 115.700 -0.127 0.000 3.517 59 S HA 0.019 4.495 4.470 0.010 0.000 0.173 59 S C 1.503 175.903 174.600 -0.335 0.000 0.785 59 S CA -0.369 57.645 58.200 -0.310 0.000 0.932 59 S CB -0.693 62.193 63.200 -0.522 0.000 1.213 59 S HN 0.063 nan 8.310 nan 0.000 0.772 60 Y N 2.290 122.515 120.300 -0.125 0.000 2.465 60 Y HA 0.258 4.814 4.550 0.011 0.000 0.289 60 Y C 1.749 177.552 175.900 -0.160 0.000 1.150 60 Y CA 0.530 58.459 58.100 -0.284 0.000 1.293 60 Y CB -0.579 37.466 38.460 -0.692 0.000 0.977 60 Y HN 0.247 nan 8.280 nan 0.000 0.556 61 L N -0.420 120.843 121.223 0.068 0.000 2.808 61 L HA 0.141 4.487 4.340 0.010 0.000 0.246 61 L C 0.550 177.394 176.870 -0.043 0.000 1.153 61 L CA -0.120 54.741 54.840 0.036 0.000 0.956 61 L CB 0.020 42.151 42.059 0.120 0.000 1.270 61 L HN 0.004 nan 8.230 nan 0.000 0.528 62 N N 1.558 120.212 118.700 -0.077 0.000 2.482 62 N HA 0.167 4.913 4.740 0.010 0.000 0.242 62 N C 1.023 176.492 175.510 -0.068 0.000 1.100 62 N CA 0.081 53.091 53.050 -0.066 0.000 0.946 62 N CB 0.783 39.219 38.487 -0.083 0.000 1.227 62 N HN 0.210 nan 8.380 nan 0.000 0.508 63 I N 4.148 124.701 120.570 -0.028 0.000 2.179 63 I HA -0.171 4.006 4.170 0.010 0.000 0.242 63 I C -0.734 175.445 176.117 0.103 0.000 1.088 63 I CA 1.012 62.348 61.300 0.060 0.000 1.357 63 I CB -1.015 37.073 38.000 0.147 0.000 1.051 63 I HN 0.387 nan 8.210 nan 0.000 0.409 64 P HA -0.132 nan 4.420 nan 0.000 0.217 64 P C 1.476 178.794 177.300 0.031 0.000 1.150 64 P CA 1.638 64.770 63.100 0.054 0.000 0.832 64 P CB 0.013 31.733 31.700 0.033 0.000 0.787 65 A N -0.785 122.032 122.820 -0.004 0.000 1.930 65 A HA -0.145 4.181 4.320 0.010 0.000 0.217 65 A C 2.162 179.725 177.584 -0.036 0.000 1.175 65 A CA 1.308 53.324 52.037 -0.036 0.000 0.627 65 A CB -1.505 17.449 19.000 -0.077 0.000 0.815 65 A HN 0.108 nan 8.150 nan 0.000 0.443 66 I N -0.122 120.439 120.570 -0.015 0.000 2.286 66 I HA -0.184 3.992 4.170 0.010 0.000 0.245 66 I C 2.132 178.262 176.117 0.023 0.000 1.104 66 I CA 0.659 61.962 61.300 0.006 0.000 1.397 66 I CB -0.239 37.785 38.000 0.040 0.000 1.072 66 I HN 0.227 nan 8.210 nan 0.000 0.417 67 I N 0.270 120.891 120.570 0.084 0.000 2.179 67 I HA -0.287 3.889 4.170 0.010 0.000 0.242 67 I C 2.789 178.914 176.117 0.015 0.000 1.088 67 I CA 1.497 62.828 61.300 0.050 0.000 1.357 67 I CB -1.289 36.799 38.000 0.146 0.000 1.051 67 I HN 0.209 nan 8.210 nan 0.000 0.409 68 S N 0.591 116.312 115.700 0.035 0.000 2.383 68 S HA -0.183 4.293 4.470 0.010 0.000 0.229 68 S C 2.209 176.805 174.600 -0.006 0.000 1.030 68 S CA 1.577 59.794 58.200 0.029 0.000 1.002 68 S CB -0.155 63.053 63.200 0.013 0.000 0.829 68 S HN 0.493 nan 8.310 nan 0.000 0.467 69 A N 1.246 124.039 122.820 -0.045 0.000 1.877 69 A HA 0.191 4.517 4.320 0.010 0.000 0.216 69 A C 2.480 180.010 177.584 -0.090 0.000 1.186 69 A CA 1.862 53.859 52.037 -0.067 0.000 0.620 69 A CB -1.408 17.542 19.000 -0.083 0.000 0.822 69 A HN 0.756 nan 8.150 nan 0.000 0.443 70 A N -0.147 122.561 122.820 -0.188 0.000 1.933 70 A HA -0.178 4.148 4.320 0.010 0.000 0.218 70 A C 1.909 179.420 177.584 -0.121 0.000 1.175 70 A CA 1.676 53.504 52.037 -0.349 0.000 0.628 70 A CB -0.531 17.892 19.000 -0.961 0.000 0.814 70 A HN 0.659 nan 8.150 nan 0.000 0.444 71 E N -0.070 120.165 120.200 0.057 0.000 2.072 71 E HA -0.172 4.185 4.350 0.010 0.000 0.191 71 E C 2.010 178.689 176.600 0.130 0.000 0.985 71 E CA 1.474 58.036 56.400 0.271 0.000 0.801 71 E CB -0.455 29.394 29.700 0.249 0.000 0.750 71 E HN 0.910 nan 8.360 nan 0.000 0.452 72 I N -0.218 120.388 120.570 0.059 0.000 2.439 72 I HA -0.120 4.056 4.170 0.010 0.000 0.251 72 I C 2.355 178.490 176.117 0.029 0.000 1.139 72 I CA 1.582 62.903 61.300 0.035 0.000 1.438 72 I CB -0.599 37.407 38.000 0.010 0.000 1.085 72 I HN -0.034 nan 8.210 nan 0.000 0.427 73 T N -1.806 112.760 114.554 0.020 0.000 3.100 73 T HA 0.344 4.701 4.350 0.010 0.000 0.253 73 T C 1.581 176.304 174.700 0.039 0.000 1.118 73 T CA 0.351 62.460 62.100 0.016 0.000 1.058 73 T CB -0.147 68.717 68.868 -0.007 0.000 0.953 73 T HN 0.781 nan 8.240 nan 0.000 0.515 74 G N 1.387 110.234 108.800 0.077 0.000 2.198 74 G HA2 -0.008 3.958 3.960 0.010 0.000 0.257 74 G HA3 -0.008 3.958 3.960 0.010 0.000 0.257 74 G C 0.259 175.234 174.900 0.124 0.000 1.042 74 G CA -0.063 45.102 45.100 0.108 0.000 0.791 74 G HN 1.139 nan 8.290 nan 0.000 0.502 75 A N -0.973 121.916 122.820 0.115 0.000 2.346 75 A HA 0.769 5.095 4.320 0.010 0.000 0.252 75 A C 1.649 179.376 177.584 0.237 0.000 1.089 75 A CA 0.675 52.762 52.037 0.084 0.000 0.797 75 A CB 0.926 19.896 19.000 -0.050 0.000 1.047 75 A HN 1.617 nan 8.150 nan 0.000 0.494 76 V N -3.143 116.885 119.914 0.190 0.000 3.604 76 V HA 0.646 4.772 4.120 0.010 0.000 0.277 76 V C 0.515 176.762 176.094 0.255 0.000 1.399 76 V CA 0.768 63.225 62.300 0.263 0.000 1.034 76 V CB -0.887 31.020 31.823 0.139 0.000 0.824 76 V HN 1.710 nan 8.190 nan 0.000 0.439 77 A N 0.126 123.025 122.820 0.131 0.000 2.606 77 A HA 0.874 5.200 4.320 0.010 0.000 0.293 77 A C -1.348 176.227 177.584 -0.015 0.000 1.082 77 A CA -0.604 51.475 52.037 0.070 0.000 0.685 77 A CB 1.746 20.766 19.000 0.032 0.000 1.284 77 A HN 0.277 nan 8.150 nan 0.000 0.408 78 I N 1.740 122.291 120.570 -0.031 0.000 2.466 78 I HA 0.319 4.496 4.170 0.010 0.000 0.289 78 I C -0.951 175.133 176.117 -0.054 0.000 1.026 78 I CA -0.554 60.733 61.300 -0.021 0.000 1.078 78 I CB 2.027 40.039 38.000 0.021 0.000 1.249 78 I HN 0.746 nan 8.210 nan 0.000 0.429 79 H N 8.541 127.544 119.070 -0.112 0.000 2.581 79 H HA 0.345 4.907 4.556 0.010 0.000 0.308 79 H C -2.110 173.156 175.328 -0.103 0.000 1.040 79 H CA -2.381 53.565 56.048 -0.170 0.000 1.231 79 H CB 2.001 31.667 29.762 -0.160 0.000 1.396 79 H HN 0.323 nan 8.280 nan 0.000 0.467 80 P HA 0.056 nan 4.420 nan 0.000 0.241 80 P C 0.834 178.222 177.300 0.147 0.000 1.191 80 P CA 1.060 64.292 63.100 0.221 0.000 0.771 80 P CB 0.689 32.585 31.700 0.325 0.000 0.929 81 G N 1.088 110.022 108.800 0.223 0.000 2.582 81 G HA2 -0.253 3.713 3.960 0.010 0.000 0.288 81 G HA3 -0.253 3.713 3.960 0.010 0.000 0.288 81 G C -0.598 174.343 174.900 0.068 0.000 1.247 81 G CA 0.488 45.559 45.100 -0.049 0.000 0.972 81 G HN 0.463 nan 8.290 nan 0.000 0.557 82 Y N -0.947 119.400 120.300 0.078 0.000 2.509 82 Y HA 0.703 5.259 4.550 0.010 0.000 0.341 82 Y C 0.887 176.846 175.900 0.098 0.000 1.038 82 Y CA -0.546 57.604 58.100 0.083 0.000 1.089 82 Y CB 1.062 39.554 38.460 0.053 0.000 1.241 82 Y HN 2.607 nan 8.280 nan 0.000 0.468 83 G N 1.624 110.618 108.800 0.325 0.000 2.645 83 G HA2 -0.208 3.758 3.960 0.010 0.000 0.239 83 G HA3 -0.208 3.758 3.960 0.010 0.000 0.239 83 G C 0.015 175.007 174.900 0.153 0.000 1.331 83 G CA 0.248 45.430 45.100 0.136 0.000 0.890 83 G HN 1.265 nan 8.290 nan 0.000 0.572 84 F N -1.833 118.147 119.950 0.050 0.000 2.784 84 F HA -0.334 4.199 4.527 0.010 0.000 0.231 84 F C 2.413 178.221 175.800 0.014 0.000 1.467 84 F CA 2.593 60.602 58.000 0.015 0.000 1.913 84 F CB -1.257 37.719 39.000 -0.040 0.000 0.488 84 F HN 0.463 nan 8.300 nan 0.000 0.282 85 L N 0.333 121.690 121.223 0.223 0.000 2.607 85 L HA 0.096 4.442 4.340 0.010 0.000 0.228 85 L C 2.044 179.088 176.870 0.290 0.000 1.123 85 L CA 0.661 55.564 54.840 0.104 0.000 0.890 85 L CB -0.386 41.476 42.059 -0.329 0.000 1.103 85 L HN 0.554 nan 8.230 nan 0.000 0.468 86 S N 0.184 116.063 115.700 0.298 0.000 2.402 86 S HA -0.224 4.252 4.470 0.010 0.000 0.233 86 S C 1.201 176.011 174.600 0.351 0.000 1.030 86 S CA 1.250 59.661 58.200 0.352 0.000 1.003 86 S CB -0.237 63.119 63.200 0.259 0.000 0.813 86 S HN 0.569 nan 8.310 nan 0.000 0.477 87 E N 1.276 121.623 120.200 0.245 0.000 2.815 87 E HA 0.265 4.621 4.350 0.010 0.000 0.211 87 E C -0.663 176.026 176.600 0.149 0.000 1.004 87 E CA -0.317 56.197 56.400 0.191 0.000 1.173 87 E CB 0.199 29.982 29.700 0.139 0.000 1.163 87 E HN 0.344 nan 8.360 nan 0.000 0.449 88 N N 1.117 119.924 118.700 0.177 0.000 2.527 88 N HA 0.164 4.910 4.740 0.010 0.000 0.236 88 N C 0.612 176.176 175.510 0.089 0.000 0.999 88 N CA -0.011 53.120 53.050 0.135 0.000 0.935 88 N CB 1.303 39.887 38.487 0.162 0.000 1.132 88 N HN 0.143 nan 8.380 nan 0.000 0.511 89 A N 4.432 127.274 122.820 0.036 0.000 1.917 89 A HA -0.217 4.109 4.320 0.010 0.000 0.219 89 A C 1.851 179.403 177.584 -0.054 0.000 1.182 89 A CA 1.295 53.312 52.037 -0.033 0.000 0.633 89 A CB -0.303 18.689 19.000 -0.014 0.000 0.819 89 A HN 0.729 nan 8.150 nan 0.000 0.448 90 N N -0.954 117.753 118.700 0.012 0.000 2.104 90 N HA -0.179 4.567 4.740 0.010 0.000 0.190 90 N C 1.537 177.077 175.510 0.050 0.000 1.024 90 N CA 1.670 54.735 53.050 0.025 0.000 0.853 90 N CB -0.649 37.873 38.487 0.057 0.000 1.008 90 N HN 0.672 nan 8.380 nan 0.000 0.424 91 F N 1.634 121.533 119.950 -0.085 0.000 2.075 91 F HA -0.161 4.372 4.527 0.010 0.000 0.297 91 F C 2.344 178.001 175.800 -0.238 0.000 1.113 91 F CA 1.339 59.287 58.000 -0.087 0.000 1.218 91 F CB -0.130 38.864 39.000 -0.011 0.000 0.984 91 F HN 0.036 nan 8.300 nan 0.000 0.472 92 A N 0.360 122.815 122.820 -0.608 0.000 1.892 92 A HA -0.291 4.036 4.320 0.010 0.000 0.218 92 A C 2.003 179.211 177.584 -0.627 0.000 1.188 92 A CA 2.233 53.543 52.037 -1.211 0.000 0.631 92 A CB -1.074 17.202 19.000 -1.207 0.000 0.822 92 A HN 0.607 nan 8.150 nan 0.000 0.447 93 E N -1.323 118.670 120.200 -0.344 0.000 2.038 93 E HA -0.277 4.079 4.350 0.010 0.000 0.195 93 E C 2.309 178.813 176.600 -0.160 0.000 1.000 93 E CA 1.486 57.768 56.400 -0.196 0.000 0.803 93 E CB -0.179 29.454 29.700 -0.112 0.000 0.750 93 E HN 0.659 nan 8.360 nan 0.000 0.448 94 Q N 0.785 120.500 119.800 -0.141 0.000 2.135 94 Q HA -0.143 4.203 4.340 0.010 0.000 0.204 94 Q C 2.081 178.032 176.000 -0.082 0.000 0.981 94 Q CA 1.263 57.023 55.803 -0.071 0.000 0.856 94 Q CB -0.193 28.551 28.738 0.010 0.000 0.902 94 Q HN 0.123 nan 8.270 nan 0.000 0.425 95 V N 0.611 120.384 119.914 -0.236 0.000 2.255 95 V HA -0.271 3.855 4.120 0.010 0.000 0.247 95 V C 2.097 178.213 176.094 0.036 0.000 1.051 95 V CA 2.347 64.577 62.300 -0.117 0.000 1.018 95 V CB -0.571 31.084 31.823 -0.280 0.000 0.641 95 V HN 0.437 nan 8.190 nan 0.000 0.445 96 E N -0.291 119.877 120.200 -0.054 0.000 2.072 96 E HA -0.206 4.150 4.350 0.010 0.000 0.191 96 E C 2.452 179.022 176.600 -0.050 0.000 0.985 96 E CA 0.924 57.306 56.400 -0.030 0.000 0.801 96 E CB -0.217 29.453 29.700 -0.051 0.000 0.750 96 E HN 0.405 nan 8.360 nan 0.000 0.452 97 R N 0.631 121.098 120.500 -0.055 0.000 2.159 97 R HA -0.090 4.257 4.340 0.010 0.000 0.237 97 R C 1.766 178.033 176.300 -0.054 0.000 1.131 97 R CA 1.266 57.336 56.100 -0.050 0.000 0.982 97 R CB -0.003 30.273 30.300 -0.040 0.000 0.868 97 R HN -0.018 nan 8.270 nan 0.000 0.453 98 S N -1.009 114.673 115.700 -0.029 0.000 2.562 98 S HA 0.115 4.591 4.470 0.010 0.000 0.221 98 S C 0.896 175.300 174.600 -0.327 0.000 0.975 98 S CA 0.716 58.883 58.200 -0.055 0.000 0.918 98 S CB 0.774 64.085 63.200 0.186 0.000 0.772 98 S HN 0.716 nan 8.310 nan 0.000 0.531 99 G N 0.649 109.277 108.800 -0.286 0.000 2.131 99 G HA2 -0.213 3.753 3.960 0.010 0.000 0.223 99 G HA3 -0.213 3.753 3.960 0.010 0.000 0.223 99 G C -0.147 174.456 174.900 -0.496 0.000 0.990 99 G CA -0.425 44.441 45.100 -0.391 0.000 0.671 99 G HN 0.382 nan 8.290 nan 0.000 0.521 100 F N -0.044 119.892 119.950 -0.023 0.000 2.483 100 F HA 0.725 5.258 4.527 0.010 0.000 0.329 100 F C 0.938 176.733 175.800 -0.008 0.000 1.064 100 F CA -1.511 56.480 58.000 -0.014 0.000 0.986 100 F CB 1.154 40.145 39.000 -0.015 0.000 1.218 100 F HN -0.060 nan 8.300 nan 0.000 0.484 101 I N 2.410 123.107 120.570 0.212 0.000 2.371 101 I HA 0.109 4.285 4.170 0.010 0.000 0.290 101 I C -0.702 175.484 176.117 0.115 0.000 1.028 101 I CA -0.330 61.040 61.300 0.117 0.000 1.345 101 I CB 0.692 38.731 38.000 0.066 0.000 1.407 101 I HN 0.431 nan 8.210 nan 0.000 0.501 102 F N 7.822 127.736 119.950 -0.059 0.000 2.391 102 F HA 0.432 4.966 4.527 0.011 0.000 0.359 102 F C 0.302 176.031 175.800 -0.119 0.000 1.122 102 F CA -0.571 57.362 58.000 -0.112 0.000 1.120 102 F CB 0.546 39.456 39.000 -0.150 0.000 1.142 102 F HN 0.280 nan 8.300 nan 0.000 0.483 103 I N 7.366 127.524 120.570 -0.686 0.000 2.352 103 I HA 0.340 4.516 4.170 0.010 0.000 0.303 103 I C 0.652 176.250 176.117 -0.865 0.000 1.194 103 I CA 0.427 61.336 61.300 -0.651 0.000 1.518 103 I CB -1.009 36.593 38.000 -0.663 0.000 1.489 103 I HN 0.802 nan 8.210 nan 0.000 0.702 104 G N 6.676 115.147 108.800 -0.550 0.000 2.317 104 G HA2 0.241 4.207 3.960 0.010 0.000 0.293 104 G HA3 0.241 4.207 3.960 0.010 0.000 0.293 104 G C -3.248 171.625 174.900 -0.045 0.000 1.287 104 G CA -0.694 44.220 45.100 -0.311 0.000 0.850 104 G HN 0.145 nan 8.290 nan 0.000 0.515 105 P HA 0.278 nan 4.420 nan 0.000 0.277 105 P C -0.595 176.728 177.300 0.037 0.000 1.276 105 P CA -0.204 62.806 63.100 -0.151 0.000 0.788 105 P CB 0.732 32.239 31.700 -0.321 0.000 1.114 106 K N -0.091 120.289 120.400 -0.034 0.000 2.295 106 K HA 0.268 4.594 4.320 0.010 0.000 0.270 106 K C 1.537 178.115 176.600 -0.036 0.000 1.011 106 K CA -0.221 56.050 56.287 -0.025 0.000 0.953 106 K CB 0.108 32.591 32.500 -0.028 0.000 0.956 106 K HN 0.358 nan 8.250 nan 0.000 0.477 107 A N 3.374 126.139 122.820 -0.092 0.000 1.903 107 A HA -0.276 4.050 4.320 0.010 0.000 0.219 107 A C 1.834 179.397 177.584 -0.034 0.000 1.191 107 A CA 2.005 53.980 52.037 -0.102 0.000 0.638 107 A CB -0.560 18.362 19.000 -0.130 0.000 0.823 107 A HN 0.890 nan 8.150 nan 0.000 0.451 108 E N -0.460 119.727 120.200 -0.021 0.000 2.160 108 E HA -0.124 4.232 4.350 0.010 0.000 0.195 108 E C 1.972 178.589 176.600 0.028 0.000 0.991 108 E CA 1.765 58.166 56.400 0.002 0.000 0.810 108 E CB -0.624 29.077 29.700 0.001 0.000 0.742 108 E HN 0.662 nan 8.360 nan 0.000 0.466 109 T N 0.640 115.219 114.554 0.042 0.000 2.857 109 T HA -0.020 4.336 4.350 0.010 0.000 0.266 109 T C 1.937 176.700 174.700 0.106 0.000 1.048 109 T CA 0.818 62.974 62.100 0.092 0.000 1.139 109 T CB -0.178 68.767 68.868 0.128 0.000 0.874 109 T HN 0.105 nan 8.240 nan 0.000 0.455 110 I N 0.836 121.458 120.570 0.087 0.000 2.226 110 I HA -0.163 4.013 4.170 0.010 0.000 0.245 110 I C 2.804 178.960 176.117 0.065 0.000 1.100 110 I CA 1.279 62.634 61.300 0.091 0.000 1.374 110 I CB -0.327 37.719 38.000 0.077 0.000 1.057 110 I HN 0.131 nan 8.210 nan 0.000 0.413 111 R N 0.401 120.927 120.500 0.043 0.000 2.062 111 R HA -0.169 4.177 4.340 0.010 0.000 0.231 111 R C 2.343 178.667 176.300 0.040 0.000 1.136 111 R CA 1.347 57.468 56.100 0.034 0.000 0.948 111 R CB -0.706 29.606 30.300 0.020 0.000 0.845 111 R HN 0.200 nan 8.270 nan 0.000 0.430 112 L N 0.683 121.932 121.223 0.043 0.000 1.997 112 L HA -0.223 4.124 4.340 0.010 0.000 0.216 112 L C 2.006 178.907 176.870 0.052 0.000 1.074 112 L CA 1.949 56.816 54.840 0.044 0.000 0.763 112 L CB -0.240 41.848 42.059 0.048 0.000 0.890 112 L HN 0.167 nan 8.230 nan 0.000 0.434 113 M N -0.763 118.877 119.600 0.065 0.000 2.506 113 M HA 0.111 4.597 4.480 0.010 0.000 0.260 113 M C 2.161 178.503 176.300 0.069 0.000 1.104 113 M CA 1.026 56.369 55.300 0.072 0.000 1.112 113 M CB -1.887 30.749 32.600 0.060 0.000 1.401 113 M HN 0.429 nan 8.290 nan 0.000 0.473 114 G N -0.158 108.677 108.800 0.059 0.000 2.448 114 G HA2 -0.136 3.830 3.960 0.010 0.000 0.218 114 G HA3 -0.136 3.830 3.960 0.010 0.000 0.218 114 G C 0.559 175.484 174.900 0.042 0.000 1.135 114 G CA 0.120 45.250 45.100 0.050 0.000 0.784 114 G HN 0.461 nan 8.290 nan 0.000 0.543 115 D N 0.590 121.015 120.400 0.042 0.000 2.411 115 D HA 0.166 4.812 4.640 0.010 0.000 0.225 115 D C 0.974 177.300 176.300 0.045 0.000 1.156 115 D CA -0.447 53.574 54.000 0.034 0.000 0.874 115 D CB 0.995 41.811 40.800 0.025 0.000 1.034 115 D HN 0.025 nan 8.370 nan 0.000 0.502 116 K N 2.054 122.480 120.400 0.043 0.000 2.189 116 K HA -0.184 4.142 4.320 0.010 0.000 0.207 116 K C 1.787 178.425 176.600 0.063 0.000 1.046 116 K CA 1.192 57.515 56.287 0.060 0.000 0.928 116 K CB -0.675 31.846 32.500 0.034 0.000 0.720 116 K HN 0.287 nan 8.250 nan 0.000 0.458 117 V N 1.101 121.032 119.914 0.029 0.000 2.379 117 V HA -0.208 3.918 4.120 0.010 0.000 0.245 117 V C 2.382 178.489 176.094 0.021 0.000 1.044 117 V CA 1.872 64.180 62.300 0.012 0.000 1.036 117 V CB -0.841 30.973 31.823 -0.015 0.000 0.664 117 V HN 0.523 nan 8.190 nan 0.000 0.453 118 S N 1.364 117.078 115.700 0.025 0.000 2.406 118 S HA 0.000 4.477 4.470 0.010 0.000 0.228 118 S C 2.105 176.722 174.600 0.027 0.000 1.020 118 S CA 1.034 59.246 58.200 0.021 0.000 0.965 118 S CB -0.429 62.783 63.200 0.020 0.000 0.798 118 S HN 0.561 nan 8.310 nan 0.000 0.488 119 A N 2.311 125.165 122.820 0.056 0.000 1.877 119 A HA 0.093 4.419 4.320 0.010 0.000 0.216 119 A C 2.210 179.798 177.584 0.006 0.000 1.186 119 A CA 1.455 53.532 52.037 0.067 0.000 0.620 119 A CB -0.880 18.227 19.000 0.178 0.000 0.822 119 A HN 0.554 nan 8.150 nan 0.000 0.443 120 I N -0.275 120.342 120.570 0.078 0.000 2.286 120 I HA -0.275 3.901 4.170 0.010 0.000 0.248 120 I C 2.932 179.033 176.117 -0.027 0.000 1.115 120 I CA 0.903 62.227 61.300 0.039 0.000 1.392 120 I CB -0.309 37.770 38.000 0.130 0.000 1.065 120 I HN 0.379 nan 8.210 nan 0.000 0.418 121 A N 0.795 123.610 122.820 -0.009 0.000 1.902 121 A HA -0.172 4.154 4.320 0.010 0.000 0.217 121 A C 2.536 180.099 177.584 -0.035 0.000 1.181 121 A CA 1.900 53.928 52.037 -0.015 0.000 0.623 121 A CB -0.756 18.240 19.000 -0.006 0.000 0.818 121 A HN 0.428 nan 8.150 nan 0.000 0.443 122 A N -1.124 121.668 122.820 -0.046 0.000 1.930 122 A HA -0.039 4.288 4.320 0.010 0.000 0.217 122 A C 2.150 179.674 177.584 -0.099 0.000 1.175 122 A CA 1.776 53.781 52.037 -0.053 0.000 0.627 122 A CB -0.432 18.548 19.000 -0.033 0.000 0.815 122 A HN 0.421 nan 8.150 nan 0.000 0.443 123 M N 0.071 119.559 119.600 -0.187 0.000 2.086 123 M HA -0.115 4.371 4.480 0.010 0.000 0.261 123 M C 1.932 178.141 176.300 -0.151 0.000 1.067 123 M CA 1.610 56.746 55.300 -0.273 0.000 1.116 123 M CB -1.299 30.941 32.600 -0.600 0.000 1.348 123 M HN 0.392 nan 8.290 nan 0.000 0.407 124 K N 0.219 120.562 120.400 -0.094 0.000 2.020 124 K HA -0.210 4.117 4.320 0.010 0.000 0.212 124 K C 2.128 178.708 176.600 -0.033 0.000 1.050 124 K CA 1.547 57.813 56.287 -0.035 0.000 0.929 124 K CB -0.300 32.196 32.500 -0.007 0.000 0.714 124 K HN 0.242 nan 8.250 nan 0.000 0.443 125 K N 0.492 120.870 120.400 -0.036 0.000 2.152 125 K HA -0.130 4.196 4.320 0.010 0.000 0.206 125 K C 1.747 178.327 176.600 -0.034 0.000 1.048 125 K CA 1.343 57.614 56.287 -0.027 0.000 0.933 125 K CB -0.019 32.468 32.500 -0.022 0.000 0.721 125 K HN 0.172 nan 8.250 nan 0.000 0.447 126 A N -0.527 122.260 122.820 -0.056 0.000 2.251 126 A HA 0.226 4.552 4.320 0.010 0.000 0.209 126 A C 1.284 178.818 177.584 -0.083 0.000 1.187 126 A CA 0.785 52.782 52.037 -0.067 0.000 0.823 126 A CB -0.091 18.859 19.000 -0.083 0.000 0.846 126 A HN 0.516 nan 8.150 nan 0.000 0.486 127 G N -1.656 107.103 108.800 -0.067 0.000 2.157 127 G HA2 -0.187 3.779 3.960 0.010 0.000 0.239 127 G HA3 -0.187 3.779 3.960 0.010 0.000 0.239 127 G C 0.153 175.008 174.900 -0.076 0.000 0.982 127 G CA 0.053 45.121 45.100 -0.054 0.000 0.650 127 G HN 0.711 nan 8.290 nan 0.000 0.527 128 V N 3.546 123.393 119.914 -0.111 0.000 2.508 128 V HA 0.391 4.517 4.120 0.010 0.000 0.281 128 V C -1.045 175.076 176.094 0.045 0.000 1.041 128 V CA -1.021 61.224 62.300 -0.093 0.000 1.016 128 V CB 1.248 32.965 31.823 -0.177 0.000 0.984 128 V HN 0.287 nan 8.190 nan 0.000 0.478 129 P HA 0.169 nan 4.420 nan 0.000 0.271 129 P C -0.521 176.982 177.300 0.339 0.000 1.226 129 P CA -0.023 63.213 63.100 0.227 0.000 0.765 129 P CB 0.700 32.539 31.700 0.232 0.000 0.835 130 C N 2.615 122.094 119.300 0.298 0.000 2.564 130 C HA 0.417 4.883 4.460 0.010 0.000 0.381 130 C C 0.512 175.764 174.990 0.436 0.000 1.297 130 C CA -0.627 58.611 59.018 0.366 0.000 1.846 130 C CB 1.763 29.652 27.740 0.248 0.000 2.198 130 C HN 0.349 nan 8.230 nan 0.000 0.507 131 V N 4.058 124.188 119.914 0.360 0.000 2.439 131 V HA 0.182 4.308 4.120 0.010 0.000 0.271 131 V C -1.685 174.508 176.094 0.164 0.000 1.040 131 V CA -0.562 61.880 62.300 0.237 0.000 1.002 131 V CB 0.165 32.056 31.823 0.114 0.000 1.000 131 V HN 0.746 nan 8.190 nan 0.000 0.477 132 P HA 0.360 nan 4.420 nan 0.000 0.268 132 P C 0.022 177.359 177.300 0.061 0.000 1.204 132 P CA 0.343 63.504 63.100 0.100 0.000 0.768 132 P CB 1.332 33.089 31.700 0.094 0.000 0.842 133 G N 0.291 109.131 108.800 0.067 0.000 2.721 133 G HA2 0.366 4.333 3.960 0.010 0.000 0.296 133 G HA3 0.366 4.333 3.960 0.010 0.000 0.296 133 G C 0.363 175.300 174.900 0.061 0.000 1.383 133 G CA -0.283 44.862 45.100 0.075 0.000 0.788 133 G HN 0.392 nan 8.290 nan 0.000 0.500 134 S N -0.687 115.061 115.700 0.080 0.000 2.660 134 S HA 0.102 4.578 4.470 0.010 0.000 0.223 134 S C 0.173 174.800 174.600 0.046 0.000 0.963 134 S CA 0.893 59.128 58.200 0.058 0.000 0.932 134 S CB -0.224 63.018 63.200 0.071 0.000 0.775 134 S HN 0.552 nan 8.310 nan 0.000 0.531 135 D N 1.341 121.766 120.400 0.042 0.000 2.697 135 D HA 0.021 4.668 4.640 0.010 0.000 0.235 135 D C 0.599 176.898 176.300 -0.001 0.000 1.167 135 D CA 1.768 55.777 54.000 0.015 0.000 0.656 135 D CB -1.634 39.176 40.800 0.017 0.000 1.025 135 D HN 1.065 nan 8.370 nan 0.000 0.419 136 G N -1.204 107.585 108.800 -0.018 0.000 2.381 136 G HA2 0.145 4.111 3.960 0.010 0.000 0.672 136 G HA3 0.145 4.111 3.960 0.010 0.000 0.672 136 G C -3.018 171.892 174.900 0.016 0.000 1.324 136 G CA -0.656 44.425 45.100 -0.032 0.000 0.975 136 G HN 0.130 nan 8.290 nan 0.000 0.593 137 P HA 0.389 nan 4.420 nan 0.000 0.271 137 P C 0.152 177.485 177.300 0.055 0.000 1.218 137 P CA -0.127 63.009 63.100 0.061 0.000 0.780 137 P CB 0.735 32.452 31.700 0.029 0.000 0.901 138 L N 1.681 122.942 121.223 0.064 0.000 2.371 138 L HA 0.420 4.767 4.340 0.010 0.000 0.272 138 L C 1.528 178.415 176.870 0.028 0.000 1.124 138 L CA -0.236 54.628 54.840 0.041 0.000 0.816 138 L CB 0.497 42.576 42.059 0.034 0.000 1.129 138 L HN 0.486 nan 8.230 nan 0.000 0.448 139 G N 0.450 109.263 108.800 0.022 0.000 2.537 139 G HA2 0.202 4.168 3.960 0.010 0.000 0.297 139 G HA3 0.202 4.168 3.960 0.010 0.000 0.297 139 G C 0.268 175.178 174.900 0.016 0.000 1.310 139 G CA -0.248 44.862 45.100 0.017 0.000 1.027 139 G HN 0.774 nan 8.290 nan 0.000 0.505 140 D N -1.386 119.022 120.400 0.014 0.000 2.347 140 D HA -0.051 4.595 4.640 0.010 0.000 0.213 140 D C 0.471 176.779 176.300 0.013 0.000 0.985 140 D CA -0.082 53.925 54.000 0.013 0.000 0.879 140 D CB -0.039 40.768 40.800 0.011 0.000 0.919 140 D HN 0.268 nan 8.370 nan 0.000 0.526 141 D N 0.137 120.545 120.400 0.013 0.000 2.441 141 D HA 0.011 4.657 4.640 0.010 0.000 0.243 141 D C 1.095 177.404 176.300 0.015 0.000 1.257 141 D CA -0.116 53.892 54.000 0.013 0.000 1.027 141 D CB 0.218 41.026 40.800 0.013 0.000 1.084 141 D HN -0.194 nan 8.370 nan 0.000 0.514 142 M N 1.688 121.298 119.600 0.016 0.000 2.267 142 M HA -0.108 4.379 4.480 0.010 0.000 0.263 142 M C 0.897 177.210 176.300 0.022 0.000 1.063 142 M CA 1.131 56.443 55.300 0.019 0.000 1.090 142 M CB -0.047 32.565 32.600 0.018 0.000 1.392 142 M HN 0.211 nan 8.290 nan 0.000 0.422 143 D N -0.579 119.832 120.400 0.020 0.000 2.332 143 D HA -0.038 4.608 4.640 0.010 0.000 0.244 143 D C 1.623 177.936 176.300 0.021 0.000 1.136 143 D CA 0.417 54.429 54.000 0.021 0.000 0.884 143 D CB 0.045 40.855 40.800 0.017 0.000 0.906 143 D HN 0.447 nan 8.370 nan 0.000 0.520 144 K N -0.648 119.764 120.400 0.020 0.000 2.485 144 K HA 0.061 4.387 4.320 0.010 0.000 0.200 144 K C 1.304 177.915 176.600 0.019 0.000 1.352 144 K CA -0.204 56.094 56.287 0.018 0.000 0.953 144 K CB 0.461 32.971 32.500 0.016 0.000 1.387 144 K HN -0.185 nan 8.250 nan 0.000 0.512 145 N N 1.659 120.371 118.700 0.020 0.000 2.166 145 N HA -0.112 4.635 4.740 0.010 0.000 0.186 145 N C 1.615 177.138 175.510 0.023 0.000 1.019 145 N CA 1.076 54.137 53.050 0.018 0.000 0.856 145 N CB -0.094 38.404 38.487 0.019 0.000 0.993 145 N HN 0.211 nan 8.380 nan 0.000 0.426 146 R N 0.656 121.180 120.500 0.040 0.000 2.148 146 R HA 0.079 4.426 4.340 0.010 0.000 0.227 146 R C 2.076 178.412 176.300 0.060 0.000 1.103 146 R CA 0.955 57.097 56.100 0.070 0.000 0.983 146 R CB -0.157 30.189 30.300 0.076 0.000 0.874 146 R HN 0.189 nan 8.270 nan 0.000 0.451 147 A N 1.236 124.078 122.820 0.037 0.000 1.897 147 A HA -0.079 4.247 4.320 0.010 0.000 0.215 147 A C 2.095 179.686 177.584 0.012 0.000 1.181 147 A CA 0.924 52.979 52.037 0.030 0.000 0.620 147 A CB -0.310 18.705 19.000 0.024 0.000 0.821 147 A HN 0.138 nan 8.150 nan 0.000 0.443 148 I N -0.159 120.412 120.570 0.001 0.000 2.315 148 I HA -0.254 3.922 4.170 0.010 0.000 0.248 148 I C 2.943 179.023 176.117 -0.062 0.000 1.117 148 I CA 0.947 62.237 61.300 -0.016 0.000 1.404 148 I CB -0.368 37.627 38.000 -0.009 0.000 1.071 148 I HN 0.353 nan 8.210 nan 0.000 0.419 149 A N 1.078 123.842 122.820 -0.093 0.000 1.877 149 A HA -0.224 4.102 4.320 0.010 0.000 0.216 149 A C 2.336 179.736 177.584 -0.306 0.000 1.186 149 A CA 1.668 53.542 52.037 -0.272 0.000 0.620 149 A CB -0.448 18.378 19.000 -0.289 0.000 0.822 149 A HN 0.314 nan 8.150 nan 0.000 0.443 150 K N -0.738 119.618 120.400 -0.073 0.000 2.097 150 K HA -0.096 4.230 4.320 0.010 0.000 0.206 150 K C 2.287 178.885 176.600 -0.002 0.000 1.049 150 K CA 1.369 57.674 56.287 0.030 0.000 0.933 150 K CB -0.158 32.404 32.500 0.102 0.000 0.717 150 K HN 0.396 nan 8.250 nan 0.000 0.442 151 R N 0.514 121.005 120.500 -0.014 0.000 2.090 151 R HA 0.018 4.364 4.340 0.010 0.000 0.228 151 R C 2.295 178.586 176.300 -0.015 0.000 1.110 151 R CA 0.900 56.999 56.100 -0.002 0.000 0.973 151 R CB -0.182 30.121 30.300 0.005 0.000 0.869 151 R HN 0.175 nan 8.270 nan 0.000 0.440 152 I N 0.168 120.704 120.570 -0.056 0.000 2.252 152 I HA -0.096 4.080 4.170 0.010 0.000 0.245 152 I C 0.783 176.861 176.117 -0.066 0.000 1.102 152 I CA 1.100 62.363 61.300 -0.063 0.000 1.385 152 I CB -0.348 37.583 38.000 -0.115 0.000 1.064 152 I HN 0.374 nan 8.210 nan 0.000 0.414 153 G N 0.113 108.845 108.800 -0.114 0.000 3.338 153 G HA2 -0.211 3.756 3.960 0.010 0.000 0.686 153 G HA3 -0.211 3.756 3.960 0.010 0.000 0.686 153 G C -0.699 174.148 174.900 -0.089 0.000 1.053 153 G CA -0.901 44.172 45.100 -0.045 0.000 0.852 153 G HN 0.089 nan 8.290 nan 0.000 0.545 154 Y N 2.751 123.065 120.300 0.023 0.000 2.379 154 Y HA 0.463 5.019 4.550 0.010 0.000 0.337 154 Y C -0.365 175.555 175.900 0.033 0.000 1.238 154 Y CA -0.408 57.710 58.100 0.029 0.000 1.405 154 Y CB 0.544 39.018 38.460 0.023 0.000 1.310 154 Y HN 0.577 nan 8.280 nan 0.000 0.569 155 P HA 0.253 nan 4.420 nan 0.000 0.277 155 P C -1.061 176.332 177.300 0.155 0.000 1.240 155 P CA -0.284 62.990 63.100 0.291 0.000 0.798 155 P CB 1.491 33.371 31.700 0.301 0.000 0.979 156 V N -0.008 119.960 119.914 0.090 0.000 3.103 156 V HA 0.698 4.824 4.120 0.010 0.000 0.318 156 V C -0.356 175.718 176.094 -0.032 0.000 1.114 156 V CA -1.155 61.125 62.300 -0.033 0.000 1.020 156 V CB 2.001 33.698 31.823 -0.211 0.000 1.085 156 V HN 0.582 nan 8.190 nan 0.000 0.446 157 I N 1.649 122.173 120.570 -0.077 0.000 2.499 157 I HA 0.593 4.769 4.170 0.010 0.000 0.288 157 I C -1.430 174.572 176.117 -0.191 0.000 1.048 157 I CA -0.895 60.296 61.300 -0.182 0.000 1.062 157 I CB 1.665 39.539 38.000 -0.210 0.000 1.238 157 I HN 0.648 nan 8.210 nan 0.000 0.426 158 I N 7.971 128.422 120.570 -0.199 0.000 2.365 158 I HA 0.354 4.530 4.170 0.010 0.000 0.291 158 I C -0.114 175.820 176.117 -0.306 0.000 1.004 158 I CA -0.051 61.114 61.300 -0.224 0.000 1.311 158 I CB 1.047 38.962 38.000 -0.141 0.000 1.401 158 I HN 0.407 nan 8.210 nan 0.000 0.491 159 K N 4.447 124.536 120.400 -0.519 0.000 2.316 159 K HA 0.822 5.148 4.320 0.010 0.000 0.251 159 K C -0.774 175.577 176.600 -0.414 0.000 0.934 159 K CA -0.967 54.969 56.287 -0.585 0.000 0.802 159 K CB 2.121 33.987 32.500 -1.057 0.000 1.171 159 K HN 0.646 nan 8.250 nan 0.000 0.426 160 A N 1.411 124.089 122.820 -0.238 0.000 2.366 160 A HA 0.191 4.517 4.320 0.010 0.000 0.272 160 A C 0.764 178.243 177.584 -0.175 0.000 1.135 160 A CA -0.289 51.625 52.037 -0.205 0.000 0.804 160 A CB 0.492 19.323 19.000 -0.281 0.000 1.064 160 A HN 0.779 nan 8.150 nan 0.000 0.499 161 S N 2.244 117.909 115.700 -0.059 0.000 2.402 161 S HA 0.007 4.483 4.470 0.010 0.000 0.229 161 S C 1.501 175.971 174.600 -0.217 0.000 1.021 161 S CA 0.867 59.064 58.200 -0.004 0.000 0.974 161 S CB -0.353 62.853 63.200 0.010 0.000 0.800 161 S HN 1.114 nan 8.310 nan 0.000 0.484 169 M N 0.477 120.065 119.600 -0.021 0.000 2.318 169 M HA 0.724 5.210 4.480 0.010 0.000 0.347 169 M C -0.081 176.157 176.300 -0.103 0.000 1.175 169 M CA -0.674 54.573 55.300 -0.089 0.000 1.075 169 M CB 1.685 34.242 32.600 -0.073 0.000 1.614 169 M HN 0.215 nan 8.290 nan 0.000 0.456 170 R N 1.167 121.575 120.500 -0.153 0.000 2.508 170 R HA 0.566 4.913 4.340 0.010 0.000 0.283 170 R C -2.102 174.074 176.300 -0.206 0.000 1.120 170 R CA -0.356 55.657 56.100 -0.145 0.000 0.958 170 R CB 1.501 31.743 30.300 -0.097 0.000 1.215 170 R HN 0.564 nan 8.270 nan 0.000 0.427 171 V N 4.988 124.757 119.914 -0.242 0.000 2.509 171 V HA 0.496 4.622 4.120 0.010 0.000 0.284 171 V C -0.411 175.615 176.094 -0.115 0.000 1.047 171 V CA -0.506 61.618 62.300 -0.294 0.000 0.952 171 V CB 1.683 33.256 31.823 -0.417 0.000 0.988 171 V HN 0.531 nan 8.190 nan 0.000 0.469 172 V N 6.093 125.988 119.914 -0.031 0.000 2.487 172 V HA 0.462 4.588 4.120 0.010 0.000 0.298 172 V C 0.552 176.756 176.094 0.183 0.000 1.028 172 V CA -0.660 61.686 62.300 0.076 0.000 0.860 172 V CB 1.694 33.606 31.823 0.149 0.000 0.991 172 V HN 0.822 nan 8.190 nan 0.000 0.427 173 R N 2.358 122.909 120.500 0.084 0.000 2.362 173 R HA 0.491 4.837 4.340 0.010 0.000 0.227 173 R C 0.647 176.815 176.300 -0.220 0.000 0.905 173 R CA 0.347 56.482 56.100 0.059 0.000 1.067 173 R CB 1.116 31.427 30.300 0.020 0.000 1.078 173 R HN 0.851 nan 8.270 nan 0.000 0.516 174 G N -0.346 108.152 108.800 -0.503 0.000 2.579 174 G HA2 -0.024 3.943 3.960 0.010 0.000 0.292 174 G HA3 -0.024 3.943 3.960 0.010 0.000 0.292 174 G C -0.767 173.674 174.900 -0.765 0.000 1.484 174 G CA -0.601 43.910 45.100 -0.983 0.000 0.813 174 G HN -0.036 nan 8.290 nan 0.000 0.515 175 D N 0.697 120.668 120.400 -0.715 0.000 2.149 175 D HA -0.152 4.494 4.640 0.010 0.000 0.194 175 D C 2.529 178.787 176.300 -0.070 0.000 1.001 175 D CA 2.746 56.653 54.000 -0.155 0.000 0.849 175 D CB 0.038 40.807 40.800 -0.052 0.000 0.939 175 D HN 0.621 nan 8.370 nan 0.000 0.449 176 A N -0.345 122.411 122.820 -0.107 0.000 2.076 176 A HA -0.157 4.170 4.320 0.010 0.000 0.220 176 A C 1.952 179.512 177.584 -0.040 0.000 1.160 176 A CA 1.639 53.640 52.037 -0.059 0.000 0.653 176 A CB -0.418 18.543 19.000 -0.065 0.000 0.801 176 A HN 0.418 nan 8.150 nan 0.000 0.455 177 E N -1.490 118.681 120.200 -0.048 0.000 2.489 177 E HA 0.140 4.496 4.350 0.010 0.000 0.204 177 E C 1.517 178.125 176.600 0.013 0.000 1.006 177 E CA -0.214 56.174 56.400 -0.021 0.000 0.936 177 E CB 0.111 29.791 29.700 -0.033 0.000 1.002 177 E HN 0.456 nan 8.360 nan 0.000 0.488 178 L N 1.327 122.578 121.223 0.047 0.000 1.989 178 L HA -0.185 4.161 4.340 0.010 0.000 0.211 178 L C 2.219 179.115 176.870 0.044 0.000 1.071 178 L CA 2.151 57.041 54.840 0.084 0.000 0.749 178 L CB -0.528 41.624 42.059 0.155 0.000 0.890 178 L HN 0.105 nan 8.230 nan 0.000 0.431 179 A N -1.410 121.430 122.820 0.033 0.000 1.865 179 A HA -0.258 4.068 4.320 0.010 0.000 0.217 179 A C 2.249 179.840 177.584 0.012 0.000 1.191 179 A CA 1.835 53.884 52.037 0.021 0.000 0.623 179 A CB -0.688 18.322 19.000 0.017 0.000 0.826 179 A HN 0.589 nan 8.150 nan 0.000 0.444 180 Q N -0.114 119.690 119.800 0.007 0.000 2.119 180 Q HA -0.090 4.256 4.340 0.010 0.000 0.201 180 Q C 2.475 178.475 176.000 -0.001 0.000 0.972 180 Q CA 1.677 57.481 55.803 0.001 0.000 0.847 180 Q CB -0.436 28.301 28.738 -0.003 0.000 0.903 180 Q HN 0.658 nan 8.270 nan 0.000 0.433 181 S N 0.788 116.488 115.700 0.000 0.000 2.382 181 S HA -0.085 4.391 4.470 0.010 0.000 0.228 181 S C 1.998 176.591 174.600 -0.011 0.000 1.027 181 S CA 0.752 58.948 58.200 -0.007 0.000 0.991 181 S CB -0.139 63.059 63.200 -0.003 0.000 0.823 181 S HN 0.313 nan 8.310 nan 0.000 0.469 182 I N 1.193 121.761 120.570 -0.004 0.000 2.252 182 I HA -0.155 4.021 4.170 0.010 0.000 0.245 182 I C 2.356 178.470 176.117 -0.005 0.000 1.102 182 I CA 0.910 62.205 61.300 -0.008 0.000 1.385 182 I CB -0.330 37.671 38.000 0.001 0.000 1.064 182 I HN 0.216 nan 8.210 nan 0.000 0.414 183 S N 0.564 116.264 115.700 -0.000 0.000 2.368 183 S HA -0.177 4.299 4.470 0.010 0.000 0.225 183 S C 2.005 176.606 174.600 0.001 0.000 1.030 183 S CA 1.439 59.640 58.200 0.002 0.000 0.999 183 S CB -0.254 62.948 63.200 0.003 0.000 0.844 183 S HN 0.343 nan 8.310 nan 0.000 0.459 184 M N 0.996 120.594 119.600 -0.003 0.000 2.159 184 M HA -0.103 4.383 4.480 0.010 0.000 0.263 184 M C 2.251 178.549 176.300 -0.004 0.000 1.063 184 M CA 1.307 56.605 55.300 -0.004 0.000 1.110 184 M CB -0.873 31.721 32.600 -0.010 0.000 1.374 184 M HN 0.270 nan 8.290 nan 0.000 0.411 185 T N -0.224 114.324 114.554 -0.011 0.000 2.821 185 T HA -0.109 4.247 4.350 0.010 0.000 0.267 185 T C 1.850 176.553 174.700 0.004 0.000 1.046 185 T CA 0.969 63.061 62.100 -0.013 0.000 1.139 185 T CB -0.320 68.525 68.868 -0.039 0.000 0.871 185 T HN 0.359 nan 8.240 nan 0.000 0.454 186 R N 1.517 122.019 120.500 0.004 0.000 2.120 186 R HA 0.022 4.368 4.340 0.010 0.000 0.234 186 R C 2.353 178.669 176.300 0.027 0.000 1.123 186 R CA 1.567 57.676 56.100 0.015 0.000 0.975 186 R CB -0.528 29.779 30.300 0.012 0.000 0.866 186 R HN 0.392 nan 8.270 nan 0.000 0.446 187 A N 1.179 124.011 122.820 0.021 0.000 1.874 187 A HA -0.078 4.248 4.320 0.010 0.000 0.214 187 A C 1.802 179.405 177.584 0.032 0.000 1.189 187 A CA 1.073 53.124 52.037 0.023 0.000 0.615 187 A CB -0.312 18.696 19.000 0.013 0.000 0.830 187 A HN 0.469 nan 8.150 nan 0.000 0.443 188 E N -0.182 120.037 120.200 0.030 0.000 2.510 188 E HA 0.026 4.383 4.350 0.010 0.000 0.202 188 E C 1.652 178.303 176.600 0.085 0.000 1.072 188 E CA 0.552 56.976 56.400 0.039 0.000 0.883 188 E CB -0.124 29.592 29.700 0.026 0.000 0.818 188 E HN 0.630 nan 8.360 nan 0.000 0.548 189 A N 0.554 123.434 122.820 0.101 0.000 2.035 189 A HA 0.039 4.365 4.320 0.010 0.000 0.208 189 A C 1.731 179.424 177.584 0.181 0.000 1.206 189 A CA 0.112 52.261 52.037 0.186 0.000 0.773 189 A CB 0.208 19.275 19.000 0.111 0.000 0.878 189 A HN -0.032 nan 8.150 nan 0.000 0.469 190 K N 0.158 120.618 120.400 0.100 0.000 2.152 190 K HA -0.095 4.231 4.320 0.010 0.000 0.206 190 K C 1.998 178.639 176.600 0.068 0.000 1.048 190 K CA 1.292 57.627 56.287 0.078 0.000 0.933 190 K CB -0.149 32.379 32.500 0.047 0.000 0.721 190 K HN 0.454 nan 8.250 nan 0.000 0.447 191 A N 0.714 123.564 122.820 0.049 0.000 1.942 191 A HA 0.200 4.526 4.320 0.010 0.000 0.209 191 A C 2.249 179.808 177.584 -0.041 0.000 1.214 191 A CA 0.814 52.855 52.037 0.007 0.000 0.686 191 A CB -0.288 18.708 19.000 -0.007 0.000 0.871 191 A HN 0.230 nan 8.150 nan 0.000 0.460 192 A N -1.268 121.526 122.820 -0.043 0.000 1.978 192 A HA 0.061 4.387 4.320 0.010 0.000 0.220 192 A C 1.312 178.523 177.584 -0.623 0.000 1.170 192 A CA 1.708 53.571 52.037 -0.291 0.000 0.636 192 A CB -0.512 18.394 19.000 -0.157 0.000 0.810 192 A HN 0.575 nan 8.150 nan 0.000 0.448 193 F N -2.319 117.634 119.950 0.006 0.000 2.915 193 F HA 0.252 4.785 4.527 0.010 0.000 0.347 193 F C 0.897 176.703 175.800 0.010 0.000 1.104 193 F CA 0.172 58.177 58.000 0.010 0.000 1.126 193 F CB -0.013 38.996 39.000 0.015 0.000 1.145 193 F HN -0.015 nan 8.300 nan 0.000 0.541 194 S N 2.245 118.033 115.700 0.148 0.000 3.706 194 S HA -0.233 4.243 4.470 0.010 0.000 0.363 194 S C -0.451 174.215 174.600 0.110 0.000 0.999 194 S CA 0.790 59.047 58.200 0.095 0.000 1.143 194 S CB -1.429 61.810 63.200 0.066 0.000 0.902 194 S HN 0.603 nan 8.310 nan 0.000 0.476 195 N N 0.809 119.587 118.700 0.130 0.000 2.600 195 N HA 0.213 4.959 4.740 0.010 0.000 0.272 195 N C -1.043 174.514 175.510 0.078 0.000 1.095 195 N CA -0.292 52.813 53.050 0.092 0.000 0.993 195 N CB 1.440 39.981 38.487 0.090 0.000 1.603 195 N HN 0.165 nan 8.380 nan 0.000 0.526 196 D N 2.778 123.208 120.400 0.050 0.000 2.388 196 D HA 0.095 4.741 4.640 0.010 0.000 0.221 196 D C 0.047 176.362 176.300 0.025 0.000 1.133 196 D CA -0.039 53.985 54.000 0.040 0.000 0.831 196 D CB 0.125 40.944 40.800 0.033 0.000 0.962 196 D HN 0.289 nan 8.370 nan 0.000 0.502 197 M N 1.442 121.054 119.600 0.020 0.000 2.211 197 M HA 0.355 4.841 4.480 0.010 0.000 0.356 197 M C 0.129 176.445 176.300 0.027 0.000 1.216 197 M CA -0.771 54.542 55.300 0.022 0.000 1.134 197 M CB 1.515 34.127 32.600 0.019 0.000 1.564 197 M HN 0.064 nan 8.290 nan 0.000 0.463 198 V N 2.301 122.244 119.914 0.049 0.000 3.159 198 V HA 0.833 4.959 4.120 0.010 0.000 0.308 198 V C -1.608 174.569 176.094 0.138 0.000 1.190 198 V CA -0.936 61.392 62.300 0.047 0.000 1.037 198 V CB 2.241 34.044 31.823 -0.034 0.000 1.060 198 V HN 0.896 nan 8.190 nan 0.000 0.437 199 Y N 0.996 121.270 120.300 -0.043 0.000 2.615 199 Y HA 0.872 5.428 4.550 0.010 0.000 0.341 199 Y C -0.594 175.285 175.900 -0.034 0.000 1.089 199 Y CA -1.357 56.722 58.100 -0.034 0.000 1.049 199 Y CB 2.185 40.625 38.460 -0.033 0.000 1.296 199 Y HN 0.980 nan 8.280 nan 0.000 0.470 200 M N 1.992 121.627 119.600 0.058 0.000 2.644 200 M HA 0.588 5.074 4.480 0.010 0.000 0.316 200 M C -1.419 174.897 176.300 0.027 0.000 1.200 200 M CA -0.300 54.970 55.300 -0.049 0.000 0.944 200 M CB 2.468 35.045 32.600 -0.038 0.000 1.691 200 M HN 1.004 nan 8.290 nan 0.000 0.471 201 E N 2.075 122.255 120.200 -0.033 0.000 2.407 201 E HA 0.275 4.632 4.350 0.010 0.000 0.279 201 E C -1.866 174.722 176.600 -0.021 0.000 1.012 201 E CA -0.844 55.565 56.400 0.014 0.000 0.800 201 E CB 2.098 31.832 29.700 0.056 0.000 1.276 201 E HN 0.719 nan 8.360 nan 0.000 0.452 202 K N 2.130 122.509 120.400 -0.035 0.000 2.368 202 K HA 0.045 4.371 4.320 0.010 0.000 0.282 202 K C -1.231 175.362 176.600 -0.013 0.000 1.035 202 K CA -0.234 56.011 56.287 -0.069 0.000 0.973 202 K CB 0.383 32.788 32.500 -0.159 0.000 0.957 202 K HN 0.387 nan 8.250 nan 0.000 0.474 203 Y N 5.983 126.213 120.300 -0.117 0.000 2.425 203 Y HA 0.232 4.789 4.550 0.011 0.000 0.347 203 Y C -0.944 174.907 175.900 -0.082 0.000 0.976 203 Y CA -0.880 57.172 58.100 -0.080 0.000 1.190 203 Y CB 0.424 38.860 38.460 -0.041 0.000 1.136 203 Y HN 0.445 nan 8.280 nan 0.000 0.517 204 L N 7.166 128.146 121.223 -0.405 0.000 2.315 204 L HA 0.269 4.616 4.340 0.010 0.000 0.278 204 L C 1.282 177.803 176.870 -0.581 0.000 1.088 204 L CA -0.051 54.549 54.840 -0.400 0.000 0.899 204 L CB 0.759 42.666 42.059 -0.253 0.000 1.277 204 L HN 0.712 nan 8.230 nan 0.000 0.431 205 E N 2.268 122.059 120.200 -0.682 0.000 2.047 205 E HA -0.090 4.266 4.350 0.010 0.000 0.191 205 E C 0.288 176.843 176.600 -0.075 0.000 0.987 205 E CA 0.956 57.017 56.400 -0.564 0.000 0.799 205 E CB 0.424 29.922 29.700 -0.337 0.000 0.752 205 E HN 0.580 nan 8.360 nan 0.000 0.449 206 N N 1.068 119.749 118.700 -0.031 0.000 2.765 206 N HA 0.215 4.961 4.740 0.010 0.000 0.277 206 N C -2.708 172.806 175.510 0.006 0.000 1.750 206 N CA -0.850 52.249 53.050 0.083 0.000 0.827 206 N CB 1.769 40.310 38.487 0.092 0.000 1.200 206 N HN 0.190 nan 8.380 nan 0.000 0.494 207 P HA 0.373 nan 4.420 nan 0.000 0.282 207 P C -0.320 177.001 177.300 0.036 0.000 1.259 207 P CA -0.429 62.671 63.100 0.001 0.000 0.826 207 P CB 1.964 33.673 31.700 0.016 0.000 1.064 208 R N 0.364 120.934 120.500 0.116 0.000 2.536 208 R HA 0.340 4.686 4.340 0.010 0.000 0.279 208 R C 0.447 176.881 176.300 0.223 0.000 1.001 208 R CA -0.648 55.554 56.100 0.170 0.000 1.027 208 R CB 0.603 31.037 30.300 0.224 0.000 1.096 208 R HN 0.606 nan 8.270 nan 0.000 0.502 209 H N 2.492 121.643 119.070 0.135 0.000 2.640 209 H HA 0.281 4.843 4.556 0.010 0.000 0.297 209 H C -1.386 174.050 175.328 0.179 0.000 1.073 209 H CA -0.244 55.897 56.048 0.155 0.000 1.305 209 H CB 0.520 30.345 29.762 0.104 0.000 1.404 209 H HN 0.150 nan 8.280 nan 0.000 0.459 210 V N 6.973 126.970 119.914 0.139 0.000 2.531 210 V HA 0.232 4.358 4.120 0.010 0.000 0.301 210 V C -0.287 175.940 176.094 0.221 0.000 1.034 210 V CA -0.792 61.644 62.300 0.227 0.000 0.865 210 V CB 1.826 33.781 31.823 0.221 0.000 0.995 210 V HN 0.834 nan 8.190 nan 0.000 0.424 211 E N 5.390 125.738 120.200 0.246 0.000 2.288 211 E HA 0.672 5.029 4.350 0.010 0.000 0.268 211 E C -1.563 175.167 176.600 0.217 0.000 0.885 211 E CA -0.965 55.601 56.400 0.277 0.000 0.767 211 E CB 2.747 32.627 29.700 0.299 0.000 1.220 211 E HN 0.378 nan 8.360 nan 0.000 0.427 212 I N 2.176 122.906 120.570 0.266 0.000 2.354 212 I HA 0.166 4.342 4.170 0.010 0.000 0.292 212 I C -0.214 176.051 176.117 0.247 0.000 0.989 212 I CA -0.732 60.683 61.300 0.191 0.000 1.188 212 I CB 1.295 39.358 38.000 0.105 0.000 1.342 212 I HN 0.692 nan 8.210 nan 0.000 0.457 213 Q N 6.386 126.300 119.800 0.190 0.000 2.279 213 Q HA 0.515 4.861 4.340 0.010 0.000 0.256 213 Q C -0.999 175.122 176.000 0.202 0.000 0.937 213 Q CA -0.319 55.590 55.803 0.178 0.000 0.933 213 Q CB 1.267 30.090 28.738 0.140 0.000 1.189 213 Q HN 0.537 nan 8.270 nan 0.000 0.417 214 V N 1.968 122.004 119.914 0.204 0.000 2.914 214 V HA 0.725 4.852 4.120 0.010 0.000 0.314 214 V C -1.067 175.137 176.094 0.184 0.000 1.084 214 V CA -1.029 61.400 62.300 0.216 0.000 0.963 214 V CB 2.037 34.041 31.823 0.302 0.000 1.025 214 V HN 0.766 nan 8.190 nan 0.000 0.432 215 L N 2.891 124.214 121.223 0.167 0.000 2.409 215 L HA 0.921 5.267 4.340 0.010 0.000 0.272 215 L C -0.136 176.829 176.870 0.158 0.000 0.980 215 L CA -0.588 54.341 54.840 0.148 0.000 0.826 215 L CB 1.902 44.012 42.059 0.085 0.000 1.268 215 L HN 1.098 nan 8.230 nan 0.000 0.407 216 A N 1.425 124.356 122.820 0.185 0.000 2.393 216 A HA 0.545 4.872 4.320 0.010 0.000 0.306 216 A C -0.296 177.330 177.584 0.070 0.000 1.050 216 A CA -0.590 51.541 52.037 0.157 0.000 0.724 216 A CB 1.261 20.424 19.000 0.272 0.000 1.248 216 A HN 0.774 nan 8.150 nan 0.000 0.424 217 D N 0.787 121.213 120.400 0.043 0.000 2.339 217 D HA 0.264 4.910 4.640 0.010 0.000 0.217 217 D C 1.141 177.437 176.300 -0.006 0.000 1.050 217 D CA 0.872 54.877 54.000 0.009 0.000 0.856 217 D CB 0.061 40.866 40.800 0.008 0.000 0.922 217 D HN 1.585 nan 8.370 nan 0.000 0.518 218 G N 0.439 109.243 108.800 0.006 0.000 2.162 218 G HA2 -0.360 3.606 3.960 0.010 0.000 0.260 218 G HA3 -0.360 3.606 3.960 0.010 0.000 0.260 218 G C 0.735 175.637 174.900 0.004 0.000 0.976 218 G CA 0.485 45.582 45.100 -0.005 0.000 0.655 218 G HN 0.484 nan 8.290 nan 0.000 0.533 219 Q N -1.074 118.732 119.800 0.010 0.000 2.159 219 Q HA 0.453 4.799 4.340 0.010 0.000 0.217 219 Q C 1.677 177.685 176.000 0.014 0.000 0.818 219 Q CA 0.473 56.281 55.803 0.008 0.000 1.008 219 Q CB 1.113 29.852 28.738 0.002 0.000 1.148 219 Q HN 1.373 nan 8.270 nan 0.000 0.491 220 G N 1.051 109.866 108.800 0.025 0.000 2.211 220 G HA2 -0.167 3.799 3.960 0.010 0.000 0.201 220 G HA3 -0.167 3.799 3.960 0.010 0.000 0.201 220 G C -0.186 174.733 174.900 0.032 0.000 0.997 220 G CA -0.607 44.510 45.100 0.027 0.000 0.652 220 G HN 0.224 nan 8.290 nan 0.000 0.500 221 N N 0.974 119.694 118.700 0.033 0.000 2.399 221 N HA 0.729 5.476 4.740 0.010 0.000 0.295 221 N C -0.235 175.309 175.510 0.056 0.000 1.048 221 N CA 0.595 53.665 53.050 0.034 0.000 0.886 221 N CB 1.968 40.467 38.487 0.020 0.000 1.185 221 N HN 0.955 nan 8.380 nan 0.000 0.487 222 A N 1.738 124.595 122.820 0.061 0.000 2.517 222 A HA 0.701 5.027 4.320 0.010 0.000 0.297 222 A C -0.778 176.853 177.584 0.078 0.000 1.050 222 A CA -0.751 51.341 52.037 0.092 0.000 0.694 222 A CB 1.045 20.118 19.000 0.121 0.000 1.277 222 A HN 0.674 nan 8.150 nan 0.000 0.400 223 I N -0.794 119.822 120.570 0.077 0.000 2.865 223 I HA 0.861 5.037 4.170 0.010 0.000 0.302 223 I C -1.040 175.126 176.117 0.081 0.000 1.140 223 I CA -1.205 60.105 61.300 0.017 0.000 1.021 223 I CB 2.155 40.111 38.000 -0.074 0.000 1.233 223 I HN 0.736 nan 8.210 nan 0.000 0.427 224 Y N 2.878 123.181 120.300 0.006 0.000 2.409 224 Y HA 0.773 5.332 4.550 0.015 0.000 0.339 224 Y C -1.084 174.823 175.900 0.011 0.000 1.033 224 Y CA -1.661 56.443 58.100 0.007 0.000 1.094 224 Y CB 1.248 39.681 38.460 -0.044 0.000 1.210 224 Y HN 0.469 nan 8.280 nan 0.000 0.456 225 L N 5.049 126.339 121.223 0.113 0.000 2.603 225 L HA 0.633 4.979 4.340 0.010 0.000 0.242 225 L C 0.577 177.508 176.870 0.101 0.000 1.169 225 L CA -0.286 54.583 54.840 0.049 0.000 1.029 225 L CB -0.159 41.929 42.059 0.049 0.000 1.361 225 L HN 1.170 nan 8.230 nan 0.000 0.439 226 A N 1.932 124.839 122.820 0.144 0.000 5.938 226 A HA -0.180 4.146 4.320 0.010 0.000 0.284 226 A C 0.212 177.856 177.584 0.100 0.000 1.994 226 A CA 1.329 53.441 52.037 0.125 0.000 0.717 226 A CB -0.470 18.571 19.000 0.069 0.000 1.191 226 A HN 0.739 nan 8.150 nan 0.000 0.377 227 E N -0.115 120.119 120.200 0.057 0.000 2.456 227 E HA 0.805 5.162 4.350 0.010 0.000 0.276 227 E C -0.710 175.923 176.600 0.056 0.000 0.981 227 E CA -0.871 55.562 56.400 0.054 0.000 0.814 227 E CB 1.080 30.786 29.700 0.011 0.000 1.382 227 E HN 0.865 nan 8.360 nan 0.000 0.459 228 R N -0.125 120.430 120.500 0.091 0.000 2.807 228 R HA 0.465 4.811 4.340 0.010 0.000 0.276 228 R C -1.034 175.354 176.300 0.147 0.000 0.979 228 R CA -0.848 55.310 56.100 0.096 0.000 0.928 228 R CB 1.650 32.014 30.300 0.105 0.000 1.191 228 R HN 0.544 nan 8.270 nan 0.000 0.471 229 D N 1.381 121.865 120.400 0.141 0.000 2.408 229 D HA 0.251 4.898 4.640 0.010 0.000 0.243 229 D C -0.740 175.664 176.300 0.174 0.000 1.075 229 D CA -0.390 53.721 54.000 0.186 0.000 0.832 229 D CB 1.446 42.336 40.800 0.150 0.000 1.162 229 D HN 0.583 nan 8.370 nan 0.000 0.515 230 C N 3.131 122.539 119.300 0.180 0.000 2.814 230 C HA 0.243 4.710 4.460 0.010 0.000 0.242 230 C C 1.743 176.720 174.990 -0.021 0.000 1.704 230 C CA -0.543 58.475 59.018 0.001 0.000 1.608 230 C CB -1.111 26.503 27.740 -0.210 0.000 2.939 230 C HN 0.505 nan 8.230 nan 0.000 0.512 231 S N 0.813 116.582 115.700 0.115 0.000 2.428 231 S HA 0.054 4.530 4.470 0.010 0.000 0.230 231 S C 1.103 175.753 174.600 0.085 0.000 1.014 231 S CA 0.828 59.100 58.200 0.119 0.000 0.957 231 S CB -0.106 63.184 63.200 0.150 0.000 0.784 231 S HN 0.614 nan 8.310 nan 0.000 0.499 232 M N 2.954 122.610 119.600 0.094 0.000 2.435 232 M HA 0.249 4.735 4.480 0.010 0.000 0.338 232 M C -0.153 176.161 176.300 0.024 0.000 1.628 232 M CA 0.909 56.256 55.300 0.078 0.000 1.215 232 M CB -0.678 31.945 32.600 0.038 0.000 1.905 232 M HN 0.286 nan 8.290 nan 0.000 0.457 233 Q N 1.762 121.572 119.800 0.017 0.000 2.451 233 Q HA 0.676 5.022 4.340 0.010 0.000 0.281 233 Q C -0.600 175.376 176.000 -0.041 0.000 1.099 233 Q CA -0.933 54.857 55.803 -0.022 0.000 0.806 233 Q CB 3.485 32.194 28.738 -0.048 0.000 1.419 233 Q HN 0.531 nan 8.270 nan 0.000 0.427 234 R N 1.282 121.751 120.500 -0.053 0.000 2.512 234 R HA 0.330 4.676 4.340 0.010 0.000 0.291 234 R C -0.987 175.264 176.300 -0.081 0.000 1.097 234 R CA -0.352 55.700 56.100 -0.081 0.000 0.940 234 R CB 0.716 30.997 30.300 -0.032 0.000 1.198 234 R HN 0.676 nan 8.270 nan 0.000 0.429 235 R N 2.493 122.910 120.500 -0.139 0.000 3.878 235 R HA -0.197 4.149 4.340 0.010 0.000 0.330 235 R C -0.338 176.006 176.300 0.072 0.000 1.186 235 R CA 1.514 57.590 56.100 -0.039 0.000 0.885 235 R CB -2.785 27.525 30.300 0.017 0.000 1.377 235 R HN 1.142 nan 8.270 nan 0.000 0.523 236 H N -3.528 115.549 119.070 0.011 0.000 3.641 236 H HA -0.202 4.360 4.556 0.010 0.000 0.193 236 H C -0.316 175.007 175.328 -0.009 0.000 1.013 236 H CA 1.632 57.687 56.048 0.011 0.000 1.212 236 H CB -1.021 28.755 29.762 0.022 0.000 1.089 236 H HN 0.571 nan 8.280 nan 0.000 0.339 237 Q N 1.460 121.292 119.800 0.054 0.000 2.278 237 Q HA 0.340 4.686 4.340 0.010 0.000 0.257 237 Q C -0.120 175.872 176.000 -0.014 0.000 0.928 237 Q CA -0.742 55.073 55.803 0.020 0.000 0.932 237 Q CB 1.626 30.381 28.738 0.027 0.000 1.221 237 Q HN 0.246 nan 8.270 nan 0.000 0.434 238 K N 1.064 121.435 120.400 -0.049 0.000 2.436 238 K HA 0.054 4.380 4.320 0.010 0.000 0.275 238 K C 0.247 176.827 176.600 -0.032 0.000 0.999 238 K CA -0.116 56.132 56.287 -0.065 0.000 0.980 238 K CB 0.859 33.289 32.500 -0.116 0.000 0.919 238 K HN 0.357 nan 8.250 nan 0.000 0.484 239 V N 1.761 121.663 119.914 -0.020 0.000 3.359 239 V HA 0.045 4.171 4.120 0.010 0.000 0.245 239 V C -0.121 175.963 176.094 -0.016 0.000 1.247 239 V CA 0.118 62.415 62.300 -0.006 0.000 1.145 239 V CB 1.247 33.075 31.823 0.008 0.000 0.906 239 V HN 0.456 nan 8.190 nan 0.000 0.464 240 V N 1.067 120.969 119.914 -0.019 0.000 2.638 240 V HA 0.580 4.706 4.120 0.010 0.000 0.306 240 V C -1.208 174.915 176.094 0.048 0.000 1.052 240 V CA -0.569 61.727 62.300 -0.007 0.000 0.885 240 V CB 2.136 33.899 31.823 -0.100 0.000 0.999 240 V HN 0.408 nan 8.190 nan 0.000 0.424 241 E N 2.882 123.123 120.200 0.068 0.000 2.288 241 E HA 0.739 5.095 4.350 0.010 0.000 0.268 241 E C -0.933 175.742 176.600 0.124 0.000 0.885 241 E CA -0.780 55.669 56.400 0.081 0.000 0.767 241 E CB 2.503 32.221 29.700 0.031 0.000 1.220 241 E HN 0.869 nan 8.360 nan 0.000 0.427 242 E N 0.401 120.678 120.200 0.128 0.000 2.408 242 E HA 0.870 5.226 4.350 0.010 0.000 0.275 242 E C -1.537 175.058 176.600 -0.009 0.000 0.935 242 E CA -1.483 54.981 56.400 0.108 0.000 0.775 242 E CB 1.937 31.791 29.700 0.256 0.000 1.277 242 E HN 0.438 nan 8.360 nan 0.000 0.455 243 A N 1.741 124.432 122.820 -0.214 0.000 2.547 243 A HA 0.659 4.985 4.320 0.010 0.000 0.297 243 A C -2.846 174.387 177.584 -0.585 0.000 1.056 243 A CA -1.410 50.480 52.037 -0.244 0.000 0.688 243 A CB 1.747 20.693 19.000 -0.090 0.000 1.282 243 A HN 0.535 nan 8.150 nan 0.000 0.400 244 P HA 0.450 nan 4.420 nan 0.000 0.277 244 P C -0.058 177.226 177.300 -0.028 0.000 1.271 244 P CA -0.129 62.912 63.100 -0.099 0.000 0.795 244 P CB 0.953 32.641 31.700 -0.020 0.000 1.101 245 A N 1.413 124.241 122.820 0.013 0.000 2.454 245 A HA 0.444 4.770 4.320 0.010 0.000 0.260 245 A C -2.115 175.487 177.584 0.030 0.000 1.106 245 A CA -1.183 50.873 52.037 0.032 0.000 0.780 245 A CB -1.363 17.638 19.000 0.001 0.000 1.044 245 A HN 0.374 nan 8.150 nan 0.000 0.498 246 P HA 0.372 nan 4.420 nan 0.000 0.274 246 P C 0.751 178.048 177.300 -0.005 0.000 1.237 246 P CA 1.112 64.220 63.100 0.013 0.000 0.793 246 P CB 0.653 32.334 31.700 -0.033 0.000 0.977 247 G N 1.347 110.141 108.800 -0.011 0.000 2.333 247 G HA2 -0.167 3.799 3.960 0.010 0.000 0.296 247 G HA3 -0.167 3.799 3.960 0.010 0.000 0.296 247 G C -0.377 174.545 174.900 0.037 0.000 1.059 247 G CA -0.382 44.728 45.100 0.016 0.000 1.050 247 G HN 0.392 nan 8.290 nan 0.000 0.508 248 I N 1.339 121.914 120.570 0.009 0.000 2.468 248 I HA 0.302 4.478 4.170 0.010 0.000 0.285 248 I C 1.008 177.144 176.117 0.031 0.000 1.039 248 I CA -0.499 60.803 61.300 0.004 0.000 1.074 248 I CB 0.967 38.929 38.000 -0.064 0.000 1.228 248 I HN 0.367 nan 8.210 nan 0.000 0.436 249 T N 3.432 118.019 114.554 0.055 0.000 2.937 249 T HA 0.143 4.499 4.350 0.010 0.000 0.316 249 T C -1.828 172.899 174.700 0.045 0.000 1.079 249 T CA -0.691 61.436 62.100 0.045 0.000 1.131 249 T CB 0.634 69.530 68.868 0.047 0.000 1.000 249 T HN 0.342 nan 8.240 nan 0.000 0.549 250 P HA -0.077 nan 4.420 nan 0.000 0.218 250 P C 1.219 178.547 177.300 0.048 0.000 1.148 250 P CA 1.034 64.158 63.100 0.039 0.000 0.822 250 P CB 0.056 31.775 31.700 0.031 0.000 0.784 251 E N -0.719 119.509 120.200 0.046 0.000 2.106 251 E HA -0.104 4.253 4.350 0.010 0.000 0.192 251 E C 1.997 178.647 176.600 0.082 0.000 0.984 251 E CA 0.816 57.246 56.400 0.051 0.000 0.806 251 E CB -1.158 28.560 29.700 0.030 0.000 0.750 251 E HN 0.209 nan 8.360 nan 0.000 0.458 252 L N 0.339 121.621 121.223 0.099 0.000 2.093 252 L HA -0.119 4.227 4.340 0.010 0.000 0.208 252 L C 2.330 179.278 176.870 0.129 0.000 1.085 252 L CA 1.088 56.039 54.840 0.186 0.000 0.755 252 L CB -0.081 42.118 42.059 0.232 0.000 0.904 252 L HN 0.094 nan 8.230 nan 0.000 0.435 253 R N -0.660 119.868 120.500 0.046 0.000 2.066 253 R HA -0.184 4.162 4.340 0.010 0.000 0.232 253 R C 2.365 178.584 176.300 -0.136 0.000 1.131 253 R CA 1.389 57.462 56.100 -0.046 0.000 0.955 253 R CB -0.335 29.974 30.300 0.015 0.000 0.851 253 R HN 0.263 nan 8.270 nan 0.000 0.432 254 R N 0.172 120.649 120.500 -0.039 0.000 2.075 254 R HA -0.191 4.155 4.340 0.010 0.000 0.232 254 R C 2.226 178.400 176.300 -0.210 0.000 1.126 254 R CA 1.584 57.644 56.100 -0.066 0.000 0.963 254 R CB -0.414 29.919 30.300 0.055 0.000 0.858 254 R HN 0.289 nan 8.270 nan 0.000 0.435 255 Y N 0.643 120.824 120.300 -0.199 0.000 2.081 255 Y HA -0.282 4.274 4.550 0.010 0.000 0.280 255 Y C 2.030 177.712 175.900 -0.364 0.000 1.163 255 Y CA 1.947 59.918 58.100 -0.216 0.000 1.135 255 Y CB -0.322 38.060 38.460 -0.129 0.000 0.970 255 Y HN 0.129 nan 8.280 nan 0.000 0.498 256 I N 1.075 121.174 120.570 -0.786 0.000 2.394 256 I HA -0.083 4.093 4.170 0.010 0.000 0.251 256 I C 2.453 177.979 176.117 -0.985 0.000 1.136 256 I CA 1.645 62.273 61.300 -1.119 0.000 1.425 256 I CB -1.027 36.154 38.000 -1.365 0.000 1.079 256 I HN 0.411 nan 8.210 nan 0.000 0.425 257 G N -0.450 107.740 108.800 -1.016 0.000 2.433 257 G HA2 -0.229 3.737 3.960 0.010 0.000 0.216 257 G HA3 -0.229 3.737 3.960 0.010 0.000 0.216 257 G C 1.568 175.695 174.900 -1.289 0.000 1.186 257 G CA 0.703 44.855 45.100 -1.581 0.000 0.779 257 G HN 0.456 nan 8.290 nan 0.000 0.543 258 E N -0.026 119.613 120.200 -0.936 0.000 2.110 258 E HA -0.100 4.256 4.350 0.010 0.000 0.193 258 E C 2.829 179.201 176.600 -0.381 0.000 0.988 258 E CA 0.456 56.616 56.400 -0.399 0.000 0.804 258 E CB 0.015 29.590 29.700 -0.208 0.000 0.745 258 E HN 0.092 nan 8.360 nan 0.000 0.458 259 R N 0.236 120.407 120.500 -0.549 0.000 2.075 259 R HA -0.074 4.272 4.340 0.010 0.000 0.232 259 R C 2.346 178.351 176.300 -0.491 0.000 1.126 259 R CA 0.861 56.663 56.100 -0.497 0.000 0.963 259 R CB -1.193 28.709 30.300 -0.662 0.000 0.858 259 R HN 0.299 nan 8.270 nan 0.000 0.435 260 C N 0.227 119.149 119.300 -0.631 0.000 2.446 260 C HA 0.046 4.512 4.460 0.010 0.000 0.277 260 C C 2.844 177.553 174.990 -0.467 0.000 1.275 260 C CA 0.517 59.010 59.018 -0.875 0.000 1.727 260 C CB -1.073 26.081 27.740 -0.975 0.000 2.010 260 C HN 0.531 nan 8.230 nan 0.000 0.486 261 A N 0.674 123.353 122.820 -0.234 0.000 1.908 261 A HA -0.262 4.064 4.320 0.010 0.000 0.218 261 A C 2.230 179.792 177.584 -0.036 0.000 1.181 261 A CA 2.151 54.174 52.037 -0.024 0.000 0.627 261 A CB -0.601 18.454 19.000 0.092 0.000 0.818 261 A HN 0.698 nan 8.150 nan 0.000 0.445 262 K N -0.361 119.979 120.400 -0.101 0.000 2.097 262 K HA -0.046 4.280 4.320 0.010 0.000 0.205 262 K C 2.114 178.682 176.600 -0.052 0.000 1.050 262 K CA 1.124 57.371 56.287 -0.067 0.000 0.938 262 K CB -0.324 32.121 32.500 -0.092 0.000 0.718 262 K HN 0.359 nan 8.250 nan 0.000 0.442 263 A N 0.931 123.685 122.820 -0.110 0.000 1.933 263 A HA -0.178 4.148 4.320 0.010 0.000 0.218 263 A C 2.410 180.044 177.584 0.083 0.000 1.175 263 A CA 1.651 53.658 52.037 -0.051 0.000 0.628 263 A CB -1.032 17.879 19.000 -0.148 0.000 0.814 263 A HN 0.560 nan 8.150 nan 0.000 0.444 264 C N -1.159 118.221 119.300 0.133 0.000 2.413 264 C HA -0.096 4.370 4.460 0.010 0.000 0.276 264 C C 2.763 177.859 174.990 0.178 0.000 1.236 264 C CA 1.217 60.369 59.018 0.223 0.000 1.735 264 C CB -1.304 26.584 27.740 0.247 0.000 2.031 264 C HN 0.485 nan 8.230 nan 0.000 0.474 265 V N 1.131 121.109 119.914 0.107 0.000 2.295 265 V HA -0.205 3.921 4.120 0.010 0.000 0.246 265 V C 2.116 178.249 176.094 0.065 0.000 1.049 265 V CA 2.330 64.677 62.300 0.078 0.000 1.024 265 V CB -0.874 30.977 31.823 0.047 0.000 0.648 265 V HN 0.423 nan 8.190 nan 0.000 0.447 266 D N 0.653 121.081 120.400 0.047 0.000 2.133 266 D HA -0.169 4.477 4.640 0.010 0.000 0.195 266 D C 1.775 178.105 176.300 0.050 0.000 0.997 266 D CA 2.057 56.078 54.000 0.034 0.000 0.840 266 D CB -0.283 40.525 40.800 0.013 0.000 0.947 266 D HN 0.690 nan 8.370 nan 0.000 0.452 267 I N -3.726 116.893 120.570 0.080 0.000 3.812 267 I HA 0.341 4.517 4.170 0.010 0.000 0.320 267 I C 0.954 177.140 176.117 0.115 0.000 1.276 267 I CA 0.244 61.601 61.300 0.094 0.000 1.164 267 I CB -0.160 37.909 38.000 0.114 0.000 1.009 267 I HN -0.018 nan 8.210 nan 0.000 0.431 268 G N 1.778 110.643 108.800 0.107 0.000 2.323 268 G HA2 -0.361 3.606 3.960 0.010 0.000 0.292 268 G HA3 -0.361 3.606 3.960 0.010 0.000 0.292 268 G C -0.066 174.900 174.900 0.111 0.000 1.040 268 G CA 0.255 45.408 45.100 0.088 0.000 0.942 268 G HN 0.704 nan 8.290 nan 0.000 0.506 269 Y N 0.308 120.639 120.300 0.050 0.000 2.511 269 Y HA 0.435 4.990 4.550 0.009 0.000 0.332 269 Y C 0.967 176.894 175.900 0.045 0.000 1.177 269 Y CA -0.095 58.036 58.100 0.053 0.000 1.422 269 Y CB 0.548 39.053 38.460 0.076 0.000 1.271 269 Y HN 0.376 nan 8.280 nan 0.000 0.550 270 R N 4.526 124.654 120.500 -0.620 0.000 2.480 270 R HA 0.573 4.919 4.340 0.010 0.000 0.306 270 R C -0.207 175.783 176.300 -0.517 0.000 0.958 270 R CA 0.303 56.176 56.100 -0.377 0.000 0.861 270 R CB 0.981 31.145 30.300 -0.227 0.000 1.171 270 R HN 1.004 nan 8.270 nan 0.000 0.445 271 G N 2.063 110.735 108.800 -0.213 0.000 2.472 271 G HA2 0.027 3.994 3.960 0.010 0.000 0.205 271 G HA3 0.027 3.994 3.960 0.010 0.000 0.205 271 G C -1.239 173.723 174.900 0.102 0.000 1.270 271 G CA -0.397 44.636 45.100 -0.113 0.000 0.974 271 G HN 0.843 nan 8.290 nan 0.000 0.542 272 A N -0.609 122.288 122.820 0.127 0.000 2.295 272 A HA 1.059 5.385 4.320 0.010 0.000 0.318 272 A C 0.694 178.475 177.584 0.328 0.000 1.134 272 A CA 0.875 53.033 52.037 0.202 0.000 0.827 272 A CB 1.390 20.444 19.000 0.090 0.000 1.136 272 A HN 2.609 nan 8.150 nan 0.000 0.493 273 G N -0.795 108.124 108.800 0.198 0.000 2.623 273 G HA2 0.592 4.558 3.960 0.010 0.000 0.290 273 G HA3 0.592 4.558 3.960 0.010 0.000 0.290 273 G C -1.241 173.603 174.900 -0.093 0.000 1.437 273 G CA -0.318 44.775 45.100 -0.012 0.000 0.798 273 G HN 0.834 nan 8.290 nan 0.000 0.488 274 T N 0.445 114.876 114.554 -0.205 0.000 2.921 274 T HA 0.526 4.883 4.350 0.010 0.000 0.297 274 T C -1.393 173.172 174.700 -0.224 0.000 1.013 274 T CA -0.197 61.848 62.100 -0.092 0.000 0.990 274 T CB 1.065 69.948 68.868 0.026 0.000 1.023 274 T HN 0.309 nan 8.240 nan 0.000 0.447 275 F N 2.315 122.304 119.950 0.065 0.000 2.405 275 F HA 0.382 4.915 4.527 0.009 0.000 0.355 275 F C 1.030 176.849 175.800 0.031 0.000 1.121 275 F CA -0.780 57.258 58.000 0.064 0.000 1.112 275 F CB 0.989 40.135 39.000 0.243 0.000 1.126 275 F HN 0.405 nan 8.300 nan 0.000 0.481 276 E N 3.989 124.127 120.200 -0.103 0.000 2.156 276 E HA 0.468 4.824 4.350 0.010 0.000 0.279 276 E C -1.182 175.173 176.600 -0.408 0.000 0.965 276 E CA -0.485 55.825 56.400 -0.151 0.000 0.789 276 E CB 1.493 31.113 29.700 -0.134 0.000 1.098 276 E HN 0.332 nan 8.360 nan 0.000 0.397 277 F N 1.245 121.132 119.950 -0.106 0.000 2.631 277 F HA 0.461 4.995 4.527 0.010 0.000 0.328 277 F C -0.155 175.661 175.800 0.028 0.000 1.067 277 F CA -0.963 57.075 58.000 0.064 0.000 0.969 277 F CB 1.071 40.277 39.000 0.343 0.000 1.332 277 F HN 0.180 nan 8.300 nan 0.000 0.490 278 L N 1.724 123.183 121.223 0.392 0.000 2.307 278 L HA 0.429 4.775 4.340 0.010 0.000 0.284 278 L C -1.337 175.788 176.870 0.425 0.000 1.023 278 L CA -0.573 54.446 54.840 0.299 0.000 0.810 278 L CB 1.623 43.822 42.059 0.232 0.000 1.231 278 L HN 0.529 nan 8.230 nan 0.000 0.423 279 F N 3.902 123.901 119.950 0.082 0.000 2.427 279 F HA 0.481 5.015 4.527 0.012 0.000 0.348 279 F C -0.255 175.504 175.800 -0.067 0.000 1.125 279 F CA -0.175 57.739 58.000 -0.143 0.000 0.989 279 F CB 1.068 39.855 39.000 -0.354 0.000 1.165 279 F HN 0.451 nan 8.300 nan 0.000 0.442 280 E N 4.935 124.829 120.200 -0.510 0.000 2.352 280 E HA 0.215 4.571 4.350 0.010 0.000 0.280 280 E C -0.798 175.550 176.600 -0.420 0.000 0.930 280 E CA -0.620 55.555 56.400 -0.374 0.000 0.765 280 E CB 1.258 30.903 29.700 -0.093 0.000 1.219 280 E HN 0.749 nan 8.360 nan 0.000 0.434 281 N N 2.192 120.673 118.700 -0.365 0.000 2.735 281 N HA -0.233 4.514 4.740 0.010 0.000 0.248 281 N C 0.560 175.855 175.510 -0.358 0.000 1.083 281 N CA 1.399 54.292 53.050 -0.261 0.000 0.703 281 N CB -1.285 37.129 38.487 -0.121 0.000 1.005 281 N HN 0.971 nan 8.380 nan 0.000 0.550 282 G N -1.084 107.324 108.800 -0.653 0.000 2.175 282 G HA2 -0.329 3.637 3.960 0.010 0.000 0.265 282 G HA3 -0.329 3.637 3.960 0.010 0.000 0.265 282 G C -0.197 174.413 174.900 -0.483 0.000 0.979 282 G CA 0.905 45.681 45.100 -0.540 0.000 0.663 282 G HN 0.495 nan 8.290 nan 0.000 0.533 283 E N -0.663 119.147 120.200 -0.649 0.000 2.183 283 E HA 0.635 4.991 4.350 0.010 0.000 0.271 283 E C -0.552 175.701 176.600 -0.579 0.000 0.919 283 E CA -0.766 55.349 56.400 -0.476 0.000 0.781 283 E CB 1.215 30.663 29.700 -0.420 0.000 1.140 283 E HN 0.151 nan 8.360 nan 0.000 0.402 284 F N 1.562 121.357 119.950 -0.258 0.000 2.404 284 F HA 0.333 4.866 4.527 0.011 0.000 0.339 284 F C -0.254 175.392 175.800 -0.256 0.000 1.105 284 F CA -0.507 57.449 58.000 -0.074 0.000 1.087 284 F CB 0.913 39.838 39.000 -0.125 0.000 1.143 284 F HN 0.311 nan 8.300 nan 0.000 0.491 285 Y N 3.406 124.081 120.300 0.625 0.000 2.327 285 Y HA 0.244 4.801 4.550 0.011 0.000 0.325 285 Y C -0.365 175.840 175.900 0.509 0.000 0.999 285 Y CA -1.263 57.128 58.100 0.485 0.000 1.195 285 Y CB 1.189 39.801 38.460 0.254 0.000 1.132 285 Y HN 0.483 nan 8.280 nan 0.000 0.455 286 F N 4.477 124.662 119.950 0.392 0.000 2.607 286 F HA 0.139 4.672 4.527 0.010 0.000 0.374 286 F C 0.300 176.046 175.800 -0.089 0.000 1.104 286 F CA 0.519 58.399 58.000 -0.200 0.000 1.296 286 F CB 0.541 39.440 39.000 -0.169 0.000 1.085 286 F HN 0.533 nan 8.300 nan 0.000 0.584 287 I N 2.468 122.395 120.570 -1.072 0.000 3.345 287 I HA 0.182 4.359 4.170 0.010 0.000 0.258 287 I C -0.244 175.201 176.117 -1.120 0.000 1.134 287 I CA 0.162 61.017 61.300 -0.741 0.000 1.457 287 I CB 0.078 37.836 38.000 -0.403 0.000 1.425 287 I HN 0.701 nan 8.210 nan 0.000 0.461 288 E N 0.771 120.120 120.200 -1.419 0.000 2.427 288 E HA 0.379 4.735 4.350 0.010 0.000 0.279 288 E C -1.121 175.193 176.600 -0.476 0.000 1.120 288 E CA -0.861 55.014 56.400 -0.875 0.000 0.869 288 E CB 1.828 31.332 29.700 -0.328 0.000 1.393 288 E HN 0.034 nan 8.360 nan 0.000 0.443 289 M N 2.090 121.625 119.600 -0.107 0.000 2.259 289 M HA 0.469 4.955 4.480 0.010 0.000 0.304 289 M C -1.799 174.404 176.300 -0.160 0.000 1.019 289 M CA -0.743 54.437 55.300 -0.199 0.000 0.922 289 M CB 1.661 34.057 32.600 -0.340 0.000 1.600 289 M HN 0.499 nan 8.290 nan 0.000 0.433 290 N N 3.636 122.242 118.700 -0.157 0.000 2.420 290 N HA 0.190 4.936 4.740 0.010 0.000 0.249 290 N C -0.427 175.058 175.510 -0.041 0.000 1.033 290 N CA -0.048 52.968 53.050 -0.057 0.000 0.944 290 N CB 1.387 39.863 38.487 -0.019 0.000 1.113 290 N HN 0.628 nan 8.380 nan 0.000 0.502 291 T N 0.676 115.261 114.554 0.051 0.000 4.098 291 T HA 0.422 4.778 4.350 0.010 0.000 0.291 291 T C 0.402 175.237 174.700 0.225 0.000 1.440 291 T CA -0.659 61.567 62.100 0.210 0.000 1.164 291 T CB -0.538 68.498 68.868 0.280 0.000 1.313 291 T HN 0.718 nan 8.240 nan 0.000 0.951 292 R N -0.528 120.080 120.500 0.181 0.000 2.900 292 R HA 0.495 4.842 4.340 0.010 0.000 0.286 292 R C -1.589 174.787 176.300 0.126 0.000 0.994 292 R CA -1.230 54.959 56.100 0.149 0.000 0.837 292 R CB 0.119 30.519 30.300 0.168 0.000 1.325 292 R HN 0.176 nan 8.270 nan 0.000 0.506 293 I N 1.478 122.119 120.570 0.119 0.000 2.754 293 I HA 0.054 4.230 4.170 0.010 0.000 0.285 293 I C -0.071 176.133 176.117 0.145 0.000 1.166 293 I CA 0.394 61.749 61.300 0.091 0.000 1.417 293 I CB 0.799 38.813 38.000 0.024 0.000 1.382 293 I HN 0.391 nan 8.210 nan 0.000 0.588 294 Q N 4.666 124.545 119.800 0.131 0.000 2.260 294 Q HA 0.207 4.554 4.340 0.010 0.000 0.242 294 Q C 1.054 177.146 176.000 0.153 0.000 0.932 294 Q CA -0.360 55.507 55.803 0.107 0.000 0.891 294 Q CB 1.702 30.499 28.738 0.099 0.000 1.222 294 Q HN 0.649 nan 8.270 nan 0.000 0.453 295 V N 1.483 121.314 119.914 -0.138 0.000 2.295 295 V HA -0.231 3.895 4.120 0.010 0.000 0.246 295 V C 1.741 177.812 176.094 -0.038 0.000 1.049 295 V CA 2.116 64.249 62.300 -0.278 0.000 1.024 295 V CB -0.452 31.027 31.823 -0.573 0.000 0.648 295 V HN 0.778 nan 8.190 nan 0.000 0.447 296 E N 1.306 121.480 120.200 -0.044 0.000 2.416 296 E HA -0.153 4.203 4.350 0.010 0.000 0.189 296 E C 1.653 178.232 176.600 -0.034 0.000 1.091 296 E CA 0.302 56.672 56.400 -0.050 0.000 0.889 296 E CB -0.827 28.858 29.700 -0.026 0.000 1.015 296 E HN 0.900 nan 8.360 nan 0.000 0.479 297 H N 0.746 119.831 119.070 0.024 0.000 2.426 297 H HA -0.003 4.559 4.556 0.009 0.000 0.298 297 H C -0.979 174.373 175.328 0.041 0.000 1.107 297 H CA 0.977 57.051 56.048 0.044 0.000 1.298 297 H CB -1.710 28.088 29.762 0.061 0.000 1.377 297 H HN 0.162 nan 8.280 nan 0.000 0.519 298 P HA -0.166 nan 4.420 nan 0.000 0.216 298 P C 2.320 179.576 177.300 -0.072 0.000 1.150 298 P CA 2.125 65.052 63.100 -0.288 0.000 0.843 298 P CB -0.256 31.259 31.700 -0.309 0.000 0.787 299 V N -3.964 115.926 119.914 -0.040 0.000 2.515 299 V HA -0.197 3.929 4.120 0.010 0.000 0.250 299 V C 1.898 178.011 176.094 0.030 0.000 1.058 299 V CA 2.460 64.769 62.300 0.015 0.000 1.064 299 V CB -2.093 29.739 31.823 0.014 0.000 0.675 299 V HN 0.058 nan 8.190 nan 0.000 0.461 300 T N 0.315 114.892 114.554 0.038 0.000 2.812 300 T HA -0.082 4.274 4.350 0.010 0.000 0.264 300 T C 1.804 176.538 174.700 0.057 0.000 1.042 300 T CA 1.827 63.960 62.100 0.056 0.000 1.140 300 T CB -0.255 68.663 68.868 0.083 0.000 0.870 300 T HN 0.686 nan 8.240 nan 0.000 0.445 301 E N 1.074 121.310 120.200 0.060 0.000 2.058 301 E HA -0.101 4.255 4.350 0.010 0.000 0.194 301 E C 2.212 178.821 176.600 0.015 0.000 0.997 301 E CA 1.165 57.595 56.400 0.050 0.000 0.801 301 E CB -0.235 29.504 29.700 0.065 0.000 0.746 301 E HN 0.491 nan 8.360 nan 0.000 0.450 302 M N 0.471 120.079 119.600 0.013 0.000 2.279 302 M HA -0.097 4.389 4.480 0.010 0.000 0.264 302 M C 2.401 178.686 176.300 -0.024 0.000 1.062 302 M CA 1.179 56.458 55.300 -0.035 0.000 1.099 302 M CB -0.426 32.194 32.600 0.034 0.000 1.394 302 M HN 0.224 nan 8.290 nan 0.000 0.426 303 I N -2.963 117.663 120.570 0.093 0.000 3.860 303 I HA 0.064 4.240 4.170 0.010 0.000 0.319 303 I C 1.760 177.928 176.117 0.085 0.000 1.279 303 I CA 0.775 62.167 61.300 0.155 0.000 1.220 303 I CB -0.340 37.744 38.000 0.140 0.000 1.027 303 I HN 0.140 nan 8.210 nan 0.000 0.428 304 T N -3.533 111.047 114.554 0.044 0.000 2.959 304 T HA 0.419 4.775 4.350 0.010 0.000 0.254 304 T C 1.610 176.316 174.700 0.010 0.000 1.003 304 T CA 0.524 62.645 62.100 0.034 0.000 0.950 304 T CB 0.514 69.398 68.868 0.027 0.000 1.090 304 T HN 0.566 nan 8.240 nan 0.000 0.503 305 G N 1.128 109.923 108.800 -0.008 0.000 2.159 305 G HA2 -0.210 3.756 3.960 0.010 0.000 0.256 305 G HA3 -0.210 3.756 3.960 0.010 0.000 0.256 305 G C -0.004 174.890 174.900 -0.010 0.000 0.977 305 G CA 0.055 45.142 45.100 -0.022 0.000 0.652 305 G HN 0.770 nan 8.290 nan 0.000 0.531 306 V N 1.007 120.923 119.914 0.004 0.000 2.481 306 V HA 0.512 4.638 4.120 0.010 0.000 0.286 306 V C 0.024 176.137 176.094 0.032 0.000 1.042 306 V CA -0.645 61.663 62.300 0.013 0.000 0.928 306 V CB 1.902 33.734 31.823 0.015 0.000 0.986 306 V HN 0.298 nan 8.190 nan 0.000 0.462 307 D N 3.956 124.374 120.400 0.030 0.000 2.456 307 D HA 0.254 4.901 4.640 0.010 0.000 0.219 307 D C 0.952 177.279 176.300 0.045 0.000 1.126 307 D CA -0.125 53.902 54.000 0.045 0.000 0.890 307 D CB 1.166 41.984 40.800 0.030 0.000 1.025 307 D HN 0.447 nan 8.370 nan 0.000 0.511 308 L N 3.622 124.886 121.223 0.069 0.000 2.127 308 L HA -0.180 4.166 4.340 0.010 0.000 0.211 308 L C 2.063 178.929 176.870 -0.007 0.000 1.089 308 L CA 0.567 55.430 54.840 0.038 0.000 0.757 308 L CB -0.166 41.930 42.059 0.061 0.000 0.899 308 L HN 0.527 nan 8.230 nan 0.000 0.434 309 I N -0.049 120.509 120.570 -0.020 0.000 2.233 309 I HA -0.228 3.949 4.170 0.010 0.000 0.243 309 I C 2.426 178.546 176.117 0.006 0.000 1.093 309 I CA 1.494 62.785 61.300 -0.014 0.000 1.380 309 I CB -0.923 37.057 38.000 -0.034 0.000 1.067 309 I HN 0.280 nan 8.210 nan 0.000 0.413 310 K N 0.508 120.910 120.400 0.004 0.000 2.147 310 K HA -0.163 4.163 4.320 0.010 0.000 0.205 310 K C 1.915 178.522 176.600 0.011 0.000 1.049 310 K CA 0.900 57.188 56.287 0.002 0.000 0.936 310 K CB -0.012 32.493 32.500 0.009 0.000 0.722 310 K HN 0.252 nan 8.250 nan 0.000 0.446 311 E N 1.215 121.422 120.200 0.012 0.000 2.110 311 E HA -0.181 4.175 4.350 0.010 0.000 0.193 311 E C 2.017 178.615 176.600 -0.003 0.000 0.988 311 E CA 1.127 57.534 56.400 0.012 0.000 0.804 311 E CB -0.081 29.629 29.700 0.016 0.000 0.745 311 E HN 0.384 nan 8.360 nan 0.000 0.458 312 Q N 0.182 119.968 119.800 -0.022 0.000 2.084 312 Q HA -0.105 4.241 4.340 0.010 0.000 0.202 312 Q C 2.476 178.428 176.000 -0.080 0.000 0.978 312 Q CA 1.026 56.785 55.803 -0.073 0.000 0.844 312 Q CB -0.143 28.525 28.738 -0.118 0.000 0.898 312 Q HN 0.276 nan 8.270 nan 0.000 0.426 313 L N -0.030 121.164 121.223 -0.048 0.000 1.994 313 L HA -0.212 4.135 4.340 0.010 0.000 0.208 313 L C 2.522 179.428 176.870 0.060 0.000 1.071 313 L CA 1.344 56.164 54.840 -0.033 0.000 0.745 313 L CB -0.466 41.541 42.059 -0.086 0.000 0.892 313 L HN 0.167 nan 8.230 nan 0.000 0.431 314 R N 0.125 120.674 120.500 0.081 0.000 2.091 314 R HA -0.140 4.206 4.340 0.010 0.000 0.238 314 R C 2.293 178.614 176.300 0.033 0.000 1.136 314 R CA 1.403 57.558 56.100 0.091 0.000 0.959 314 R CB -0.404 29.934 30.300 0.063 0.000 0.856 314 R HN 0.325 nan 8.270 nan 0.000 0.437 315 I N 0.419 120.992 120.570 0.005 0.000 2.226 315 I HA -0.255 3.921 4.170 0.010 0.000 0.245 315 I C 2.517 178.618 176.117 -0.027 0.000 1.100 315 I CA 1.208 62.498 61.300 -0.017 0.000 1.374 315 I CB -0.358 37.622 38.000 -0.032 0.000 1.057 315 I HN 0.218 nan 8.210 nan 0.000 0.413 316 A N 0.588 123.387 122.820 -0.036 0.000 2.019 316 A HA -0.061 4.266 4.320 0.010 0.000 0.219 316 A C 2.323 179.907 177.584 -0.001 0.000 1.164 316 A CA 1.567 53.579 52.037 -0.042 0.000 0.644 316 A CB -0.598 18.353 19.000 -0.081 0.000 0.805 316 A HN 0.428 nan 8.150 nan 0.000 0.449 317 A N -1.672 121.167 122.820 0.032 0.000 2.238 317 A HA 0.410 4.736 4.320 0.010 0.000 0.208 317 A C 1.719 179.297 177.584 -0.009 0.000 1.177 317 A CA 1.138 53.192 52.037 0.028 0.000 0.804 317 A CB -1.018 18.005 19.000 0.039 0.000 0.823 317 A HN 1.853 nan 8.150 nan 0.000 0.482 318 G N -1.160 107.633 108.800 -0.011 0.000 2.143 318 G HA2 -0.247 3.719 3.960 0.010 0.000 0.249 318 G HA3 -0.247 3.719 3.960 0.010 0.000 0.249 318 G C 0.000 174.889 174.900 -0.019 0.000 0.981 318 G CA 0.233 45.322 45.100 -0.018 0.000 0.665 318 G HN 0.645 nan 8.290 nan 0.000 0.528 319 Q N 0.547 120.336 119.800 -0.018 0.000 2.288 319 Q HA 0.410 4.756 4.340 0.010 0.000 0.254 319 Q C -2.267 173.726 176.000 -0.011 0.000 0.932 319 Q CA -1.601 54.191 55.803 -0.018 0.000 0.902 319 Q CB 1.051 29.778 28.738 -0.018 0.000 1.203 319 Q HN 0.242 nan 8.270 nan 0.000 0.415 320 P HA 0.032 nan 4.420 nan 0.000 0.274 320 P C -0.555 176.742 177.300 -0.005 0.000 1.246 320 P CA -0.348 62.748 63.100 -0.007 0.000 0.795 320 P CB 0.548 32.243 31.700 -0.008 0.000 1.006 321 L N 0.900 122.123 121.223 -0.001 0.000 2.490 321 L HA 0.008 4.354 4.340 0.010 0.000 0.274 321 L C 1.393 178.257 176.870 -0.010 0.000 1.201 321 L CA 0.466 55.305 54.840 -0.002 0.000 0.869 321 L CB 0.129 42.190 42.059 0.002 0.000 1.123 321 L HN 0.499 nan 8.230 nan 0.000 0.484 322 S N 2.580 118.272 115.700 -0.013 0.000 2.556 322 S HA 0.322 4.798 4.470 0.010 0.000 0.216 322 S C 0.236 174.818 174.600 -0.030 0.000 0.970 322 S CA -0.371 57.817 58.200 -0.019 0.000 0.912 322 S CB -0.178 63.012 63.200 -0.016 0.000 0.790 322 S HN 0.459 nan 8.310 nan 0.000 0.504 323 I N 1.374 121.924 120.570 -0.034 0.000 2.465 323 I HA 0.442 4.618 4.170 0.010 0.000 0.291 323 I C -0.309 175.772 176.117 -0.059 0.000 1.014 323 I CA -0.855 60.413 61.300 -0.054 0.000 1.093 323 I CB 2.123 40.086 38.000 -0.061 0.000 1.267 323 I HN -0.105 nan 8.210 nan 0.000 0.431 324 K N 2.993 123.350 120.400 -0.071 0.000 2.090 324 K HA 0.221 4.548 4.320 0.010 0.000 0.250 324 K C 0.593 177.132 176.600 -0.101 0.000 1.004 324 K CA -0.570 55.677 56.287 -0.068 0.000 0.919 324 K CB 1.092 33.559 32.500 -0.055 0.000 1.045 324 K HN 0.390 nan 8.250 nan 0.000 0.471 325 Q N 1.541 121.280 119.800 -0.102 0.000 2.084 325 Q HA -0.192 4.154 4.340 0.010 0.000 0.202 325 Q C 1.300 177.214 176.000 -0.145 0.000 0.978 325 Q CA 1.812 57.514 55.803 -0.169 0.000 0.844 325 Q CB 0.088 28.735 28.738 -0.150 0.000 0.898 325 Q HN 0.584 nan 8.270 nan 0.000 0.426 326 E N -0.111 120.041 120.200 -0.080 0.000 2.472 326 E HA -0.165 4.191 4.350 0.010 0.000 0.200 326 E C 0.741 177.294 176.600 -0.078 0.000 1.046 326 E CA 0.849 57.228 56.400 -0.033 0.000 0.871 326 E CB -0.071 29.628 29.700 -0.002 0.000 0.806 326 E HN 0.586 nan 8.360 nan 0.000 0.533 327 E N 0.489 120.585 120.200 -0.173 0.000 2.472 327 E HA 0.107 4.463 4.350 0.010 0.000 0.196 327 E C -0.202 176.131 176.600 -0.445 0.000 1.033 327 E CA -0.127 56.073 56.400 -0.333 0.000 0.886 327 E CB 0.948 30.523 29.700 -0.208 0.000 0.944 327 E HN -0.038 nan 8.360 nan 0.000 0.492 328 V N 2.200 121.960 119.914 -0.256 0.000 2.439 328 V HA 0.051 4.177 4.120 0.010 0.000 0.271 328 V C -0.361 175.729 176.094 -0.006 0.000 1.040 328 V CA 0.299 62.501 62.300 -0.163 0.000 1.002 328 V CB 0.087 31.809 31.823 -0.168 0.000 1.000 328 V HN 0.205 nan 8.190 nan 0.000 0.477 329 H N 2.893 121.942 119.070 -0.035 0.000 2.587 329 H HA 0.457 5.012 4.556 -0.002 0.000 0.325 329 H C -0.687 174.643 175.328 0.004 0.000 1.012 329 H CA -0.993 55.047 56.048 -0.014 0.000 1.213 329 H CB 1.978 31.737 29.762 -0.006 0.000 1.431 329 H HN 0.449 nan 8.280 nan 0.000 0.492 330 V N 5.443 125.433 119.914 0.127 0.000 2.408 330 V HA 0.271 4.398 4.120 0.010 0.000 0.267 330 V C 0.227 176.374 176.094 0.088 0.000 1.047 330 V CA -0.170 62.183 62.300 0.090 0.000 0.937 330 V CB 0.460 32.323 31.823 0.066 0.000 0.999 330 V HN 0.739 nan 8.190 nan 0.000 0.472 331 R N 3.446 124.020 120.500 0.123 0.000 2.628 331 R HA 0.691 5.037 4.340 0.010 0.000 0.288 331 R C 0.433 176.884 176.300 0.252 0.000 0.980 331 R CA -0.048 56.142 56.100 0.150 0.000 0.891 331 R CB 2.113 32.502 30.300 0.148 0.000 1.188 331 R HN 1.000 nan 8.270 nan 0.000 0.450 332 G N 1.332 110.227 108.800 0.158 0.000 2.645 332 G HA2 -0.298 3.668 3.960 0.010 0.000 0.239 332 G HA3 -0.298 3.668 3.960 0.010 0.000 0.239 332 G C -1.115 173.780 174.900 -0.008 0.000 1.331 332 G CA -0.088 45.017 45.100 0.008 0.000 0.890 332 G HN 0.769 nan 8.290 nan 0.000 0.572 333 H N -0.816 118.049 119.070 -0.341 0.000 2.961 333 H HA 0.741 5.303 4.556 0.010 0.000 0.371 333 H C -0.039 175.200 175.328 -0.147 0.000 1.190 333 H CA 0.390 56.340 56.048 -0.163 0.000 1.138 333 H CB 1.743 31.413 29.762 -0.153 0.000 1.816 333 H HN 1.483 nan 8.280 nan 0.000 0.551 334 A N 2.920 125.668 122.820 -0.121 0.000 2.449 334 A HA 0.666 4.992 4.320 0.010 0.000 0.302 334 A C -1.589 176.056 177.584 0.101 0.000 1.048 334 A CA -0.552 51.529 52.037 0.074 0.000 0.708 334 A CB 1.433 20.506 19.000 0.122 0.000 1.274 334 A HN 0.428 nan 8.150 nan 0.000 0.410 335 V N 1.472 121.486 119.914 0.166 0.000 2.656 335 V HA 0.569 4.695 4.120 0.010 0.000 0.307 335 V C -0.271 175.905 176.094 0.137 0.000 1.051 335 V CA -0.507 61.907 62.300 0.189 0.000 0.893 335 V CB 1.797 33.777 31.823 0.261 0.000 0.999 335 V HN 0.979 nan 8.190 nan 0.000 0.426 336 E N 2.702 122.968 120.200 0.110 0.000 2.210 336 E HA 0.550 4.906 4.350 0.010 0.000 0.266 336 E C -1.674 174.964 176.600 0.062 0.000 0.883 336 E CA -0.427 56.017 56.400 0.074 0.000 0.761 336 E CB 1.823 31.541 29.700 0.030 0.000 1.156 336 E HN 0.740 nan 8.360 nan 0.000 0.412 337 C N 4.547 123.887 119.300 0.066 0.000 2.319 337 C HA 0.473 4.939 4.460 0.010 0.000 0.323 337 C C -0.004 175.018 174.990 0.054 0.000 1.277 337 C CA -0.733 58.315 59.018 0.051 0.000 1.517 337 C CB 0.351 28.129 27.740 0.064 0.000 2.206 337 C HN 0.715 nan 8.230 nan 0.000 0.486 338 R N 3.043 123.560 120.500 0.028 0.000 2.438 338 R HA 0.471 4.817 4.340 0.010 0.000 0.287 338 R C -0.535 175.795 176.300 0.049 0.000 1.077 338 R CA -0.211 55.903 56.100 0.023 0.000 1.034 338 R CB 0.565 30.868 30.300 0.005 0.000 0.993 338 R HN 0.529 nan 8.270 nan 0.000 0.459 339 I N 3.234 123.842 120.570 0.063 0.000 2.330 339 I HA 0.236 4.412 4.170 0.010 0.000 0.289 339 I C -0.069 176.086 176.117 0.063 0.000 1.001 339 I CA -0.497 60.859 61.300 0.093 0.000 1.193 339 I CB 1.000 39.116 38.000 0.193 0.000 1.345 339 I HN 0.580 nan 8.210 nan 0.000 0.461 340 N N 3.850 122.579 118.700 0.048 0.000 2.370 340 N HA 0.588 5.334 4.740 0.010 0.000 0.303 340 N C -0.224 175.303 175.510 0.027 0.000 1.103 340 N CA -0.682 52.392 53.050 0.042 0.000 0.848 340 N CB 2.322 40.832 38.487 0.038 0.000 1.235 340 N HN 0.671 nan 8.380 nan 0.000 0.496 341 A N 2.058 124.899 122.820 0.035 0.000 3.004 341 A HA 0.139 4.465 4.320 0.010 0.000 0.286 341 A C -0.156 177.428 177.584 0.000 0.000 1.632 341 A CA -0.096 51.952 52.037 0.018 0.000 1.339 341 A CB -0.691 18.328 19.000 0.032 0.000 1.136 341 A HN 0.778 nan 8.150 nan 0.000 0.577 342 E N 0.886 121.068 120.200 -0.031 0.000 2.356 342 E HA 0.347 4.703 4.350 0.010 0.000 0.275 342 E C -1.575 174.950 176.600 -0.126 0.000 0.904 342 E CA -0.959 55.407 56.400 -0.057 0.000 0.757 342 E CB 1.048 30.723 29.700 -0.043 0.000 1.232 342 E HN 0.133 nan 8.360 nan 0.000 0.442 343 D N 3.386 123.712 120.400 -0.123 0.000 2.434 343 D HA 0.044 4.691 4.640 0.010 0.000 0.252 343 D C -1.438 174.656 176.300 -0.343 0.000 1.185 343 D CA -2.050 51.857 54.000 -0.155 0.000 0.886 343 D CB 1.194 41.943 40.800 -0.084 0.000 1.148 343 D HN 0.245 nan 8.370 nan 0.000 0.483 344 P HA 0.020 nan 4.420 nan 0.000 0.256 344 P C -0.324 176.711 177.300 -0.441 0.000 1.335 344 P CA 0.302 63.087 63.100 -0.525 0.000 0.808 344 P CB -0.002 31.534 31.700 -0.273 0.000 1.305 345 N N -1.541 117.000 118.700 -0.265 0.000 2.081 345 N HA 0.021 4.767 4.740 0.010 0.000 0.230 345 N C 0.601 176.190 175.510 0.132 0.000 1.351 345 N CA -0.006 53.041 53.050 -0.005 0.000 0.840 345 N CB 0.335 38.819 38.487 -0.004 0.000 1.189 345 N HN 0.085 nan 8.380 nan 0.000 0.503 346 T N -4.260 110.387 114.554 0.154 0.000 3.123 346 T HA 0.219 4.575 4.350 0.010 0.000 0.259 346 T C -0.001 174.932 174.700 0.390 0.000 0.871 346 T CA -0.043 62.196 62.100 0.231 0.000 0.857 346 T CB -0.297 68.626 68.868 0.092 0.000 1.267 346 T HN -0.056 nan 8.240 nan 0.000 0.556 347 F N 0.683 120.632 119.950 -0.002 0.000 3.093 347 F HA -0.080 4.453 4.527 0.010 0.000 0.287 347 F C -0.262 175.538 175.800 0.000 0.000 0.882 347 F CA -0.382 57.618 58.000 0.000 0.000 1.063 347 F CB -2.208 36.792 39.000 -0.001 0.000 1.097 347 F HN 0.281 nan 8.300 nan 0.000 0.604 348 L N 1.149 122.433 121.223 0.101 0.000 2.334 348 L HA 0.558 4.904 4.340 0.010 0.000 0.277 348 L C -1.585 175.299 176.870 0.023 0.000 1.075 348 L CA -1.851 53.025 54.840 0.059 0.000 0.804 348 L CB 0.244 42.325 42.059 0.036 0.000 1.174 348 L HN -0.298 nan 8.230 nan 0.000 0.438 349 P HA -0.035 nan 4.420 nan 0.000 0.269 349 P C -0.572 176.719 177.300 -0.014 0.000 1.205 349 P CA 0.146 63.248 63.100 0.005 0.000 0.780 349 P CB 0.479 32.176 31.700 -0.005 0.000 0.858 350 S N 1.401 117.091 115.700 -0.016 0.000 2.204 350 S HA 0.313 4.789 4.470 0.010 0.000 0.178 350 S C -2.510 172.072 174.600 -0.030 0.000 1.493 350 S CA -1.520 56.664 58.200 -0.026 0.000 1.266 350 S CB -0.362 62.821 63.200 -0.029 0.000 1.232 350 S HN 0.228 nan 8.310 nan 0.000 0.406 351 P HA 0.561 nan 4.420 nan 0.000 0.272 351 P C 0.365 177.624 177.300 -0.069 0.000 1.223 351 P CA 0.436 63.501 63.100 -0.059 0.000 0.784 351 P CB 0.993 32.641 31.700 -0.087 0.000 0.923 352 G N 0.195 108.941 108.800 -0.091 0.000 2.356 352 G HA2 0.096 4.062 3.960 0.010 0.000 0.300 352 G HA3 0.096 4.062 3.960 0.010 0.000 0.300 352 G C -1.705 173.122 174.900 -0.122 0.000 1.331 352 G CA -0.857 44.189 45.100 -0.091 0.000 0.905 352 G HN 0.612 nan 8.290 nan 0.000 0.587 353 K N 0.277 120.619 120.400 -0.096 0.000 2.258 353 K HA 0.530 4.856 4.320 0.010 0.000 0.284 353 K C 0.213 176.776 176.600 -0.062 0.000 1.051 353 K CA -0.554 55.673 56.287 -0.100 0.000 0.923 353 K CB 0.408 32.870 32.500 -0.063 0.000 1.046 353 K HN 0.350 nan 8.250 nan 0.000 0.474 354 I N 5.086 125.617 120.570 -0.066 0.000 2.363 354 I HA -0.041 4.135 4.170 0.010 0.000 0.292 354 I C 1.647 177.780 176.117 0.026 0.000 1.075 354 I CA -0.132 61.161 61.300 -0.011 0.000 1.333 354 I CB 1.171 39.162 38.000 -0.014 0.000 1.415 354 I HN 0.832 nan 8.210 nan 0.000 0.502 355 T N 3.281 117.859 114.554 0.039 0.000 3.014 355 T HA 0.025 4.381 4.350 0.010 0.000 0.263 355 T C 0.899 175.647 174.700 0.080 0.000 1.078 355 T CA 0.370 62.500 62.100 0.050 0.000 1.135 355 T CB 0.228 69.116 68.868 0.033 0.000 0.895 355 T HN 0.565 nan 8.240 nan 0.000 0.480 356 R N -0.514 120.049 120.500 0.105 0.000 2.584 356 R HA 0.593 4.939 4.340 0.010 0.000 0.276 356 R C -2.373 174.062 176.300 0.225 0.000 1.046 356 R CA -1.005 55.174 56.100 0.132 0.000 0.906 356 R CB 1.765 32.111 30.300 0.077 0.000 1.215 356 R HN 0.327 nan 8.270 nan 0.000 0.449 357 F N 3.312 123.300 119.950 0.064 0.000 2.574 357 F HA 0.442 4.975 4.527 0.010 0.000 0.313 357 F C -1.610 174.237 175.800 0.078 0.000 1.130 357 F CA -0.672 57.363 58.000 0.059 0.000 0.936 357 F CB 1.729 40.770 39.000 0.069 0.000 1.219 357 F HN 0.713 nan 8.300 nan 0.000 0.445 358 H N 4.228 122.745 119.070 -0.922 0.000 2.782 358 H HA 0.739 5.301 4.556 0.011 0.000 0.347 358 H C -1.419 173.235 175.328 -1.124 0.000 1.038 358 H CA -0.293 55.215 56.048 -0.901 0.000 1.255 358 H CB 1.847 31.362 29.762 -0.412 0.000 1.623 358 H HN 0.878 nan 8.280 nan 0.000 0.525 359 A N 6.091 127.984 122.820 -1.545 0.000 2.303 359 A HA 0.541 4.867 4.320 0.010 0.000 0.317 359 A C -2.422 174.685 177.584 -0.794 0.000 1.149 359 A CA -1.544 49.798 52.037 -1.159 0.000 0.822 359 A CB 0.260 18.684 19.000 -0.960 0.000 1.131 359 A HN 0.639 nan 8.150 nan 0.000 0.493 360 P HA 0.520 nan 4.420 nan 0.000 0.276 360 P C 0.112 177.298 177.300 -0.191 0.000 1.261 360 P CA 0.072 63.016 63.100 -0.260 0.000 0.800 360 P CB 1.591 33.185 31.700 -0.176 0.000 1.066 361 G N -2.051 106.695 108.800 -0.091 0.000 2.870 361 G HA2 0.692 4.658 3.960 0.010 0.000 0.299 361 G HA3 0.692 4.658 3.960 0.010 0.000 0.299 361 G C -0.450 174.448 174.900 -0.004 0.000 1.324 361 G CA -0.394 44.680 45.100 -0.045 0.000 0.808 361 G HN 0.826 nan 8.290 nan 0.000 0.535 362 G N -1.840 106.966 108.800 0.010 0.000 2.566 362 G HA2 0.441 4.407 3.960 0.010 0.000 0.599 362 G HA3 0.441 4.407 3.960 0.010 0.000 0.599 362 G C 0.214 175.138 174.900 0.040 0.000 1.292 362 G CA 0.172 45.286 45.100 0.023 0.000 0.922 362 G HN 2.158 nan 8.290 nan 0.000 0.514 363 A N -0.408 122.441 122.820 0.048 0.000 2.511 363 A HA 0.647 4.974 4.320 0.010 0.000 0.242 363 A C 2.052 179.695 177.584 0.098 0.000 1.069 363 A CA 2.023 54.100 52.037 0.067 0.000 0.763 363 A CB -0.184 18.856 19.000 0.068 0.000 1.001 363 A HN 2.917 nan 8.150 nan 0.000 0.498 364 G N 0.790 109.662 108.800 0.121 0.000 2.233 364 G HA2 -0.148 3.818 3.960 0.010 0.000 0.270 364 G HA3 -0.148 3.818 3.960 0.010 0.000 0.270 364 G C 0.108 175.101 174.900 0.156 0.000 1.011 364 G CA 0.443 45.654 45.100 0.185 0.000 0.762 364 G HN 1.407 nan 8.290 nan 0.000 0.511 365 V N 0.287 120.268 119.914 0.112 0.000 2.398 365 V HA 0.666 4.792 4.120 0.010 0.000 0.286 365 V C 0.543 176.711 176.094 0.123 0.000 1.026 365 V CA -0.610 61.757 62.300 0.112 0.000 0.868 365 V CB 1.667 33.537 31.823 0.078 0.000 0.982 365 V HN 0.468 nan 8.190 nan 0.000 0.443 366 R N 4.889 125.481 120.500 0.154 0.000 2.476 366 R HA 0.324 4.670 4.340 0.010 0.000 0.305 366 R C -1.456 175.003 176.300 0.264 0.000 0.965 366 R CA -0.566 55.632 56.100 0.163 0.000 0.867 366 R CB 1.393 31.754 30.300 0.101 0.000 1.176 366 R HN 0.846 nan 8.270 nan 0.000 0.447 367 W N 6.396 127.716 121.300 0.032 0.000 2.329 367 W HA 0.314 4.980 4.660 0.009 0.000 0.312 367 W C -1.135 175.409 176.519 0.042 0.000 1.054 367 W CA -0.604 56.769 57.345 0.046 0.000 1.245 367 W CB 1.587 31.084 29.460 0.062 0.000 1.255 367 W HN 0.507 nan 8.180 nan 0.000 0.436 368 E N 4.854 124.767 120.200 -0.477 0.000 2.183 368 E HA 0.245 4.602 4.350 0.010 0.000 0.250 368 E C -0.959 175.186 176.600 -0.759 0.000 0.901 368 E CA -0.124 56.002 56.400 -0.456 0.000 0.741 368 E CB 1.730 31.285 29.700 -0.241 0.000 1.182 368 E HN 0.321 nan 8.360 nan 0.000 0.425 369 S N 1.558 116.804 115.700 -0.756 0.000 2.558 369 S HA 0.174 4.650 4.470 0.010 0.000 0.277 369 S C 0.108 174.532 174.600 -0.293 0.000 1.143 369 S CA -0.661 57.157 58.200 -0.636 0.000 0.865 369 S CB 0.582 63.097 63.200 -1.143 0.000 1.102 369 S HN 0.590 nan 8.310 nan 0.000 0.454 370 H N 3.354 122.271 119.070 -0.255 0.000 2.539 370 H HA 0.311 4.873 4.556 0.010 0.000 0.269 370 H C 0.982 176.167 175.328 -0.238 0.000 0.980 370 H CA 0.103 56.035 56.048 -0.194 0.000 1.152 370 H CB -0.663 28.969 29.762 -0.216 0.000 1.407 370 H HN 0.667 nan 8.280 nan 0.000 0.564 371 I N -0.143 119.999 120.570 -0.713 0.000 2.779 371 I HA 0.379 4.555 4.170 0.010 0.000 0.285 371 I C -0.701 175.199 176.117 -0.362 0.000 1.134 371 I CA -0.943 59.957 61.300 -0.667 0.000 1.398 371 I CB 0.668 38.279 38.000 -0.649 0.000 1.404 371 I HN 0.031 nan 8.210 nan 0.000 0.587 372 Y N 2.790 122.945 120.300 -0.242 0.000 2.656 372 Y HA 0.737 5.293 4.550 0.010 0.000 0.334 372 Y C -0.540 175.449 175.900 0.147 0.000 1.179 372 Y CA -1.591 56.525 58.100 0.026 0.000 1.050 372 Y CB 0.422 38.934 38.460 0.088 0.000 1.308 372 Y HN 0.833 nan 8.280 nan 0.000 0.456 373 A N 1.224 124.296 122.820 0.421 0.000 2.545 373 A HA 0.451 4.777 4.320 0.010 0.000 0.253 373 A C 1.384 179.119 177.584 0.253 0.000 1.074 373 A CA 1.159 53.368 52.037 0.287 0.000 0.760 373 A CB -1.342 17.824 19.000 0.278 0.000 1.005 373 A HN 2.272 nan 8.150 nan 0.000 0.506 374 G N 0.957 109.822 108.800 0.108 0.000 2.254 374 G HA2 -0.252 3.714 3.960 0.010 0.000 0.225 374 G HA3 -0.252 3.714 3.960 0.010 0.000 0.225 374 G C 0.219 175.109 174.900 -0.018 0.000 1.003 374 G CA 0.290 45.447 45.100 0.096 0.000 0.622 374 G HN 1.566 nan 8.290 nan 0.000 0.507 375 Y N 3.031 123.062 120.300 -0.448 0.000 2.511 375 Y HA 0.519 5.076 4.550 0.011 0.000 0.332 375 Y C 0.387 176.133 175.900 -0.257 0.000 1.177 375 Y CA 0.866 58.611 58.100 -0.592 0.000 1.422 375 Y CB 0.877 38.620 38.460 -1.195 0.000 1.271 375 Y HN 0.071 nan 8.280 nan 0.000 0.550 376 T N 6.802 120.809 114.554 -0.912 0.000 2.743 376 T HA 0.322 4.678 4.350 0.010 0.000 0.292 376 T C -0.729 173.406 174.700 -0.942 0.000 0.972 376 T CA -0.639 61.055 62.100 -0.677 0.000 0.967 376 T CB 0.440 69.109 68.868 -0.332 0.000 0.926 376 T HN 0.475 nan 8.240 nan 0.000 0.459 377 V N 7.698 127.290 119.914 -0.537 0.000 2.415 377 V HA 0.160 4.286 4.120 0.010 0.000 0.267 377 V C -1.846 174.189 176.094 -0.098 0.000 1.042 377 V CA -1.579 60.580 62.300 -0.236 0.000 1.000 377 V CB -0.092 31.710 31.823 -0.035 0.000 1.015 377 V HN 0.691 nan 8.190 nan 0.000 0.478 378 P HA 0.144 nan 4.420 nan 0.000 0.271 378 P C -2.121 175.175 177.300 -0.007 0.000 1.233 378 P CA -0.986 62.182 63.100 0.113 0.000 0.789 378 P CB 0.173 32.122 31.700 0.414 0.000 0.951 379 P HA 0.176 nan 4.420 nan 0.000 0.278 379 P C -0.332 176.653 177.300 -0.524 0.000 1.502 379 P CA 0.274 63.144 63.100 -0.384 0.000 1.114 379 P CB 0.174 31.606 31.700 -0.447 0.000 1.541 380 Y N -1.252 118.845 120.300 -0.338 0.000 2.449 380 Y HA 0.236 4.792 4.550 0.010 0.000 0.254 380 Y C 0.814 176.266 175.900 -0.747 0.000 1.140 380 Y CA -0.113 57.606 58.100 -0.635 0.000 1.272 380 Y CB -0.069 37.837 38.460 -0.924 0.000 1.114 380 Y HN -0.107 nan 8.280 nan 0.000 0.525 381 Y N -0.787 119.653 120.300 0.233 0.000 2.857 381 Y HA 0.325 4.881 4.550 0.011 0.000 0.318 381 Y C 0.125 176.093 175.900 0.113 0.000 1.313 381 Y CA -2.361 55.853 58.100 0.189 0.000 1.117 381 Y CB -0.035 38.569 38.460 0.238 0.000 1.344 381 Y HN -0.147 nan 8.280 nan 0.000 0.525 382 D N -0.372 120.186 120.400 0.263 0.000 2.341 382 D HA -0.056 4.590 4.640 0.010 0.000 0.235 382 D C 0.936 177.329 176.300 0.155 0.000 1.265 382 D CA 0.537 54.627 54.000 0.151 0.000 0.888 382 D CB 0.625 41.488 40.800 0.105 0.000 1.192 382 D HN 0.570 nan 8.370 nan 0.000 0.462 383 S N -0.092 115.674 115.700 0.110 0.000 2.558 383 S HA -0.022 4.454 4.470 0.010 0.000 0.217 383 S C 1.099 175.759 174.600 0.101 0.000 0.975 383 S CA -0.554 57.706 58.200 0.100 0.000 0.912 383 S CB -0.388 62.854 63.200 0.070 0.000 0.776 383 S HN 0.576 nan 8.310 nan 0.000 0.526 384 M N 3.067 122.729 119.600 0.104 0.000 2.251 384 M HA 0.272 4.758 4.480 0.010 0.000 0.346 384 M C 0.627 177.005 176.300 0.130 0.000 1.499 384 M CA -0.024 55.332 55.300 0.092 0.000 1.128 384 M CB 0.338 32.985 32.600 0.078 0.000 1.809 384 M HN 0.508 nan 8.290 nan 0.000 0.464 385 I N 1.599 122.223 120.570 0.091 0.000 4.057 385 I HA 0.580 4.756 4.170 0.010 0.000 0.334 385 I C 0.537 176.597 176.117 -0.096 0.000 1.308 385 I CA -0.226 61.116 61.300 0.068 0.000 1.125 385 I CB 0.254 38.251 38.000 -0.004 0.000 1.034 385 I HN 0.661 nan 8.210 nan 0.000 0.401 386 G N 1.155 109.895 108.800 -0.101 0.000 2.451 386 G HA2 0.493 4.460 3.960 0.010 0.000 0.292 386 G HA3 0.493 4.460 3.960 0.010 0.000 0.292 386 G C -1.949 172.804 174.900 -0.245 0.000 1.427 386 G CA -0.888 44.011 45.100 -0.334 0.000 0.792 386 G HN 0.073 nan 8.290 nan 0.000 0.498 387 K N -0.070 120.095 120.400 -0.393 0.000 2.507 387 K HA 0.502 4.828 4.320 0.010 0.000 0.251 387 K C -1.573 174.991 176.600 -0.060 0.000 0.943 387 K CA -0.792 55.402 56.287 -0.155 0.000 0.794 387 K CB 2.784 35.210 32.500 -0.123 0.000 1.188 387 K HN 0.331 nan 8.250 nan 0.000 0.428 388 L N 4.864 126.192 121.223 0.174 0.000 2.280 388 L HA 0.499 4.845 4.340 0.010 0.000 0.287 388 L C -1.464 175.515 176.870 0.182 0.000 1.023 388 L CA -0.508 54.532 54.840 0.333 0.000 0.819 388 L CB 0.639 42.937 42.059 0.398 0.000 1.212 388 L HN 0.493 nan 8.230 nan 0.000 0.420 389 I N 4.976 125.642 120.570 0.161 0.000 2.406 389 I HA 0.440 4.616 4.170 0.010 0.000 0.290 389 I C -0.585 175.618 176.117 0.145 0.000 0.999 389 I CA -0.106 61.267 61.300 0.121 0.000 1.124 389 I CB 1.606 39.648 38.000 0.070 0.000 1.289 389 I HN 0.473 nan 8.210 nan 0.000 0.441 390 C N 5.295 124.685 119.300 0.149 0.000 2.379 390 C HA 0.566 5.032 4.460 0.010 0.000 0.323 390 C C -0.443 174.662 174.990 0.192 0.000 1.262 390 C CA -0.744 58.370 59.018 0.159 0.000 1.581 390 C CB 0.838 28.655 27.740 0.129 0.000 2.221 390 C HN 0.701 nan 8.230 nan 0.000 0.497 391 Y N 1.624 121.969 120.300 0.075 0.000 2.487 391 Y HA 0.813 5.369 4.550 0.010 0.000 0.337 391 Y C 0.189 176.132 175.900 0.072 0.000 1.076 391 Y CA 0.057 58.201 58.100 0.074 0.000 1.115 391 Y CB 1.604 40.096 38.460 0.054 0.000 1.235 391 Y HN 0.827 nan 8.280 nan 0.000 0.468 392 G N 2.794 111.090 108.800 -0.840 0.000 2.660 392 G HA2 0.310 4.276 3.960 0.010 0.000 0.290 392 G HA3 0.310 4.276 3.960 0.010 0.000 0.290 392 G C -0.815 173.667 174.900 -0.697 0.000 1.432 392 G CA -0.812 43.985 45.100 -0.505 0.000 0.807 392 G HN 0.557 nan 8.290 nan 0.000 0.485 393 E N -0.516 119.529 120.200 -0.258 0.000 2.209 393 E HA 0.006 4.362 4.350 0.010 0.000 0.196 393 E C 0.923 177.439 176.600 -0.139 0.000 0.993 393 E CA 1.744 58.065 56.400 -0.131 0.000 0.819 393 E CB -0.021 29.659 29.700 -0.032 0.000 0.745 393 E HN 0.635 nan 8.360 nan 0.000 0.477 394 N N -2.462 116.144 118.700 -0.156 0.000 2.934 394 N HA 0.214 4.960 4.740 0.010 0.000 0.253 394 N C 0.078 175.478 175.510 -0.182 0.000 1.466 394 N CA -0.841 52.133 53.050 -0.127 0.000 0.858 394 N CB 0.776 39.199 38.487 -0.106 0.000 1.459 394 N HN -0.185 nan 8.380 nan 0.000 0.532 395 R N -0.469 119.841 120.500 -0.316 0.000 2.094 395 R HA -0.170 4.176 4.340 0.010 0.000 0.239 395 R C 0.345 176.465 176.300 -0.300 0.000 1.137 395 R CA 2.275 58.031 56.100 -0.573 0.000 0.943 395 R CB -0.538 29.291 30.300 -0.786 0.000 0.850 395 R HN 0.652 nan 8.270 nan 0.000 0.433 396 D N -0.342 119.929 120.400 -0.215 0.000 2.116 396 D HA -0.162 4.484 4.640 0.010 0.000 0.193 396 D C 1.922 178.173 176.300 -0.083 0.000 0.998 396 D CA 1.455 55.377 54.000 -0.130 0.000 0.836 396 D CB -0.300 40.440 40.800 -0.101 0.000 0.951 396 D HN 0.115 nan 8.370 nan 0.000 0.449 397 V N 1.287 121.149 119.914 -0.087 0.000 2.295 397 V HA -0.243 3.883 4.120 0.010 0.000 0.246 397 V C 2.525 178.596 176.094 -0.039 0.000 1.049 397 V CA 1.791 64.057 62.300 -0.057 0.000 1.024 397 V CB -0.831 30.951 31.823 -0.068 0.000 0.648 397 V HN 0.201 nan 8.190 nan 0.000 0.447 398 A N -0.078 122.706 122.820 -0.060 0.000 1.883 398 A HA -0.219 4.107 4.320 0.010 0.000 0.217 398 A C 2.188 179.806 177.584 0.057 0.000 1.186 398 A CA 2.172 54.212 52.037 0.004 0.000 0.624 398 A CB -0.572 18.461 19.000 0.055 0.000 0.822 398 A HN 0.516 nan 8.150 nan 0.000 0.444 399 I N -0.515 120.081 120.570 0.043 0.000 2.202 399 I HA -0.258 3.918 4.170 0.010 0.000 0.242 399 I C 3.010 179.176 176.117 0.080 0.000 1.091 399 I CA 0.977 62.340 61.300 0.105 0.000 1.368 399 I CB -0.426 37.633 38.000 0.098 0.000 1.058 399 I HN 0.374 nan 8.210 nan 0.000 0.410 400 A N 0.982 123.826 122.820 0.041 0.000 1.883 400 A HA -0.235 4.091 4.320 0.010 0.000 0.217 400 A C 2.391 179.999 177.584 0.041 0.000 1.186 400 A CA 1.688 53.746 52.037 0.035 0.000 0.624 400 A CB -0.633 18.377 19.000 0.015 0.000 0.822 400 A HN 0.317 nan 8.150 nan 0.000 0.444 401 R N -1.886 118.639 120.500 0.042 0.000 2.096 401 R HA -0.115 4.231 4.340 0.010 0.000 0.235 401 R C 2.181 178.517 176.300 0.061 0.000 1.127 401 R CA 1.613 57.743 56.100 0.049 0.000 0.968 401 R CB -0.357 29.977 30.300 0.058 0.000 0.861 401 R HN 0.570 nan 8.270 nan 0.000 0.440 402 M N 1.411 121.057 119.600 0.077 0.000 2.159 402 M HA -0.146 4.340 4.480 0.010 0.000 0.263 402 M C 1.459 177.798 176.300 0.065 0.000 1.063 402 M CA 1.754 57.105 55.300 0.085 0.000 1.110 402 M CB 0.060 32.726 32.600 0.110 0.000 1.374 402 M HN -0.093 nan 8.290 nan 0.000 0.411 403 K N -0.276 120.159 120.400 0.059 0.000 2.001 403 K HA -0.103 4.223 4.320 0.010 0.000 0.208 403 K C 1.830 178.448 176.600 0.031 0.000 1.048 403 K CA 1.959 58.273 56.287 0.045 0.000 0.932 403 K CB -0.525 32.002 32.500 0.045 0.000 0.715 403 K HN 0.565 nan 8.250 nan 0.000 0.437 404 N N 0.834 119.552 118.700 0.029 0.000 2.104 404 N HA -0.173 4.573 4.740 0.010 0.000 0.190 404 N C 1.963 177.479 175.510 0.011 0.000 1.024 404 N CA 0.880 53.941 53.050 0.018 0.000 0.853 404 N CB -0.172 38.327 38.487 0.019 0.000 1.008 404 N HN 0.186 nan 8.380 nan 0.000 0.424 405 A N 1.481 124.312 122.820 0.018 0.000 1.902 405 A HA -0.088 4.238 4.320 0.010 0.000 0.217 405 A C 2.173 179.749 177.584 -0.012 0.000 1.181 405 A CA 1.030 53.068 52.037 0.002 0.000 0.623 405 A CB -0.717 18.301 19.000 0.030 0.000 0.818 405 A HN 0.178 nan 8.150 nan 0.000 0.443 406 L N -0.875 120.356 121.223 0.013 0.000 2.131 406 L HA -0.236 4.110 4.340 0.010 0.000 0.210 406 L C 2.769 179.638 176.870 -0.002 0.000 1.092 406 L CA 1.417 56.265 54.840 0.013 0.000 0.759 406 L CB -0.480 41.596 42.059 0.029 0.000 0.903 406 L HN 0.507 nan 8.230 nan 0.000 0.435 407 Q N -0.496 119.303 119.800 -0.001 0.000 2.297 407 Q HA -0.162 4.185 4.340 0.010 0.000 0.204 407 Q C 1.750 177.740 176.000 -0.017 0.000 0.962 407 Q CA 0.919 56.718 55.803 -0.006 0.000 0.879 407 Q CB 0.126 28.863 28.738 -0.002 0.000 0.947 407 Q HN 0.551 nan 8.270 nan 0.000 0.462 408 E N 0.162 120.348 120.200 -0.023 0.000 2.318 408 E HA -0.023 4.333 4.350 0.010 0.000 0.193 408 E C -0.074 176.505 176.600 -0.035 0.000 0.998 408 E CA -0.243 56.145 56.400 -0.019 0.000 0.859 408 E CB 0.325 30.016 29.700 -0.015 0.000 0.812 408 E HN 0.068 nan 8.360 nan 0.000 0.492 409 L N 2.259 123.433 121.223 -0.081 0.000 2.562 409 L HA 0.086 4.432 4.340 0.010 0.000 0.271 409 L C -0.627 176.216 176.870 -0.044 0.000 1.167 409 L CA 0.845 55.609 54.840 -0.127 0.000 0.917 409 L CB 0.025 42.015 42.059 -0.116 0.000 1.187 409 L HN -0.047 nan 8.230 nan 0.000 0.482 410 I N 7.120 127.664 120.570 -0.043 0.000 2.389 410 I HA 0.369 4.545 4.170 0.010 0.000 0.288 410 I C -0.540 175.678 176.117 0.167 0.000 0.999 410 I CA -0.356 60.964 61.300 0.033 0.000 1.129 410 I CB 1.303 39.310 38.000 0.011 0.000 1.288 410 I HN 0.493 nan 8.210 nan 0.000 0.444 411 I N 5.415 126.085 120.570 0.167 0.000 2.542 411 I HA 0.267 4.443 4.170 0.010 0.000 0.278 411 I C -1.271 174.912 176.117 0.110 0.000 1.069 411 I CA -0.525 60.902 61.300 0.211 0.000 1.100 411 I CB 1.284 39.395 38.000 0.186 0.000 1.204 411 I HN 0.406 nan 8.210 nan 0.000 0.470 412 D N 3.571 124.032 120.400 0.101 0.000 2.217 412 D HA 0.675 5.321 4.640 0.010 0.000 0.248 412 D C 1.011 177.336 176.300 0.041 0.000 1.008 412 D CA 0.329 54.363 54.000 0.056 0.000 0.914 412 D CB 2.164 42.993 40.800 0.048 0.000 1.182 412 D HN 0.745 nan 8.370 nan 0.000 0.451 413 G N 0.209 109.021 108.800 0.019 0.000 2.339 413 G HA2 -0.172 3.794 3.960 0.010 0.000 0.209 413 G HA3 -0.172 3.794 3.960 0.010 0.000 0.209 413 G C 0.274 175.169 174.900 -0.008 0.000 1.015 413 G CA 0.258 45.361 45.100 0.004 0.000 0.635 413 G HN 0.632 nan 8.290 nan 0.000 0.499 414 I N -2.289 118.279 120.570 -0.004 0.000 3.174 414 I HA 0.820 4.996 4.170 0.010 0.000 0.313 414 I C -0.584 175.527 176.117 -0.009 0.000 1.155 414 I CA -1.596 59.696 61.300 -0.013 0.000 0.977 414 I CB 1.794 39.783 38.000 -0.018 0.000 1.248 414 I HN -0.065 nan 8.210 nan 0.000 0.453 415 K N 1.388 121.776 120.400 -0.020 0.000 2.118 415 K HA 0.649 4.975 4.320 0.010 0.000 0.267 415 K C -0.365 176.217 176.600 -0.030 0.000 0.991 415 K CA -0.521 55.747 56.287 -0.030 0.000 0.916 415 K CB 1.842 34.312 32.500 -0.050 0.000 1.041 415 K HN 0.874 nan 8.250 nan 0.000 0.455 416 T N -2.280 112.255 114.554 -0.033 0.000 2.804 416 T HA 0.214 4.570 4.350 0.010 0.000 0.290 416 T C 0.222 174.886 174.700 -0.060 0.000 1.099 416 T CA -0.958 61.127 62.100 -0.025 0.000 1.011 416 T CB 0.859 69.741 68.868 0.023 0.000 1.291 416 T HN 0.618 nan 8.240 nan 0.000 0.523 417 N N 0.185 118.858 118.700 -0.046 0.000 2.268 417 N HA 0.067 4.813 4.740 0.010 0.000 0.204 417 N C 1.405 176.901 175.510 -0.024 0.000 1.124 417 N CA -0.173 52.836 53.050 -0.069 0.000 0.838 417 N CB -0.473 37.980 38.487 -0.057 0.000 0.994 417 N HN 0.370 nan 8.380 nan 0.000 0.489 418 V N 1.222 121.137 119.914 0.002 0.000 2.282 418 V HA -0.280 3.846 4.120 0.010 0.000 0.249 418 V C 1.779 177.874 176.094 0.003 0.000 1.057 418 V CA 2.207 64.519 62.300 0.019 0.000 1.032 418 V CB -0.470 31.372 31.823 0.031 0.000 0.645 418 V HN 0.255 nan 8.190 nan 0.000 0.447 419 D N -0.321 120.072 120.400 -0.012 0.000 2.149 419 D HA -0.157 4.489 4.640 0.010 0.000 0.198 419 D C 1.950 178.243 176.300 -0.012 0.000 0.990 419 D CA 1.306 55.298 54.000 -0.012 0.000 0.839 419 D CB -0.349 40.439 40.800 -0.021 0.000 0.948 419 D HN 0.392 nan 8.370 nan 0.000 0.460 420 L N 0.976 122.186 121.223 -0.022 0.000 2.017 420 L HA -0.175 4.172 4.340 0.010 0.000 0.208 420 L C 1.968 178.832 176.870 -0.010 0.000 1.073 420 L CA 1.715 56.550 54.840 -0.009 0.000 0.745 420 L CB -0.629 41.424 42.059 -0.011 0.000 0.894 420 L HN -0.099 nan 8.230 nan 0.000 0.432 421 Q N -0.129 119.663 119.800 -0.012 0.000 2.135 421 Q HA -0.166 4.180 4.340 0.010 0.000 0.204 421 Q C 2.398 178.383 176.000 -0.025 0.000 0.981 421 Q CA 2.137 57.925 55.803 -0.024 0.000 0.856 421 Q CB -0.364 28.375 28.738 0.001 0.000 0.902 421 Q HN 0.642 nan 8.270 nan 0.000 0.425 422 I N 0.245 120.813 120.570 -0.004 0.000 2.252 422 I HA -0.269 3.907 4.170 0.010 0.000 0.245 422 I C 2.515 178.636 176.117 0.008 0.000 1.102 422 I CA 0.975 62.279 61.300 0.007 0.000 1.385 422 I CB -0.190 37.817 38.000 0.011 0.000 1.064 422 I HN 0.151 nan 8.210 nan 0.000 0.414 423 R N 0.695 121.199 120.500 0.006 0.000 2.073 423 R HA -0.136 4.210 4.340 0.010 0.000 0.234 423 R C 2.347 178.658 176.300 0.018 0.000 1.134 423 R CA 1.478 57.588 56.100 0.018 0.000 0.952 423 R CB -0.404 29.908 30.300 0.019 0.000 0.850 423 R HN 0.338 nan 8.270 nan 0.000 0.433 424 I N 0.577 121.131 120.570 -0.026 0.000 2.208 424 I HA -0.304 3.872 4.170 0.010 0.000 0.245 424 I C 2.311 178.366 176.117 -0.102 0.000 1.097 424 I CA 1.070 62.314 61.300 -0.094 0.000 1.363 424 I CB -0.203 37.654 38.000 -0.238 0.000 1.051 424 I HN 0.184 nan 8.210 nan 0.000 0.413 425 M N 0.079 119.642 119.600 -0.062 0.000 2.159 425 M HA -0.167 4.319 4.480 0.010 0.000 0.263 425 M C 1.570 177.956 176.300 0.143 0.000 1.063 425 M CA 1.558 56.899 55.300 0.068 0.000 1.110 425 M CB -1.307 31.331 32.600 0.064 0.000 1.374 425 M HN 0.284 nan 8.290 nan 0.000 0.411 426 N N 0.624 119.379 118.700 0.093 0.000 2.398 426 N HA -0.039 4.707 4.740 0.010 0.000 0.188 426 N C 0.132 175.712 175.510 0.117 0.000 1.122 426 N CA 0.175 53.282 53.050 0.094 0.000 0.866 426 N CB 0.021 38.545 38.487 0.063 0.000 0.970 426 N HN 0.390 nan 8.380 nan 0.000 0.462 427 D N 1.281 121.775 120.400 0.157 0.000 2.358 427 D HA -0.041 4.605 4.640 0.010 0.000 0.258 427 D C 0.947 177.367 176.300 0.199 0.000 1.223 427 D CA 0.053 54.169 54.000 0.194 0.000 0.886 427 D CB 1.389 42.341 40.800 0.254 0.000 1.120 427 D HN 0.021 nan 8.370 nan 0.000 0.482 428 E N 3.532 123.821 120.200 0.147 0.000 2.070 428 E HA -0.239 4.118 4.350 0.010 0.000 0.197 428 E C 1.303 177.963 176.600 0.100 0.000 1.004 428 E CA 1.810 58.276 56.400 0.109 0.000 0.805 428 E CB 0.083 29.833 29.700 0.083 0.000 0.744 428 E HN 0.591 nan 8.360 nan 0.000 0.451 429 N N -1.030 117.727 118.700 0.094 0.000 2.120 429 N HA -0.141 4.605 4.740 0.010 0.000 0.188 429 N C 1.549 177.045 175.510 -0.023 0.000 1.024 429 N CA 1.246 54.277 53.050 -0.030 0.000 0.852 429 N CB -0.294 38.069 38.487 -0.206 0.000 1.003 429 N HN 0.176 nan 8.380 nan 0.000 0.424 430 F N 1.681 121.574 119.950 -0.095 0.000 2.186 430 F HA -0.128 4.405 4.527 0.010 0.000 0.299 430 F C 2.221 178.012 175.800 -0.015 0.000 1.090 430 F CA 1.190 59.153 58.000 -0.062 0.000 1.307 430 F CB -0.008 38.992 39.000 0.000 0.000 1.019 430 F HN 0.034 nan 8.300 nan 0.000 0.489 431 Q N -0.935 118.862 119.800 -0.005 0.000 2.170 431 Q HA -0.259 4.088 4.340 0.010 0.000 0.203 431 Q C 2.162 178.077 176.000 -0.141 0.000 0.976 431 Q CA 1.537 57.279 55.803 -0.101 0.000 0.858 431 Q CB -0.481 28.271 28.738 0.024 0.000 0.907 431 Q HN 0.569 nan 8.270 nan 0.000 0.433 432 H N -0.212 118.765 119.070 -0.155 0.000 2.403 432 H HA 0.047 4.609 4.556 0.011 0.000 0.298 432 H C 0.638 175.853 175.328 -0.189 0.000 1.059 432 H CA 1.598 57.563 56.048 -0.138 0.000 1.363 432 H CB 0.240 29.948 29.762 -0.091 0.000 1.410 432 H HN 0.246 nan 8.280 nan 0.000 0.528 433 G N -1.564 107.175 108.800 -0.102 0.000 2.730 433 G HA2 0.099 4.065 3.960 0.010 0.000 0.686 433 G HA3 0.099 4.065 3.960 0.010 0.000 0.686 433 G C 0.668 175.575 174.900 0.012 0.000 1.343 433 G CA 0.280 45.273 45.100 -0.179 0.000 0.826 433 G HN 1.118 nan 8.290 nan 0.000 0.582 434 G N -1.387 107.406 108.800 -0.012 0.000 2.132 434 G HA2 0.186 4.152 3.960 0.010 0.000 0.234 434 G HA3 0.186 4.152 3.960 0.010 0.000 0.234 434 G C 0.899 175.818 174.900 0.031 0.000 0.989 434 G CA 1.294 46.423 45.100 0.049 0.000 0.676 434 G HN 2.811 nan 8.290 nan 0.000 0.522 435 T N -0.222 114.317 114.554 -0.025 0.000 2.918 435 T HA 0.487 4.843 4.350 0.010 0.000 0.302 435 T C 0.723 175.444 174.700 0.036 0.000 1.045 435 T CA 0.169 62.214 62.100 -0.092 0.000 1.114 435 T CB 1.415 70.068 68.868 -0.359 0.000 0.965 435 T HN 0.928 nan 8.240 nan 0.000 0.540 436 N N 1.898 120.642 118.700 0.073 0.000 2.379 436 N HA 0.196 4.942 4.740 0.010 0.000 0.260 436 N C 1.280 176.826 175.510 0.060 0.000 1.254 436 N CA -0.868 52.225 53.050 0.072 0.000 0.958 436 N CB 0.066 38.590 38.487 0.061 0.000 1.208 436 N HN 0.808 nan 8.380 nan 0.000 0.532 437 I N -4.078 116.448 120.570 -0.073 0.000 2.850 437 I HA -0.091 4.085 4.170 0.010 0.000 0.266 437 I C 0.518 176.517 176.117 -0.196 0.000 1.257 437 I CA 1.096 62.311 61.300 -0.141 0.000 1.465 437 I CB -0.476 37.403 38.000 -0.202 0.000 1.091 437 I HN 0.425 nan 8.210 nan 0.000 0.467 438 H N -0.890 118.237 119.070 0.096 0.000 2.592 438 H HA 0.060 4.622 4.556 0.011 0.000 0.265 438 H C 1.584 176.954 175.328 0.069 0.000 0.955 438 H CA 0.365 56.446 56.048 0.054 0.000 1.175 438 H CB -0.258 29.529 29.762 0.042 0.000 1.433 438 H HN 0.421 nan 8.280 nan 0.000 0.537 439 Y N 1.885 122.241 120.300 0.094 0.000 2.053 439 Y HA -0.284 4.272 4.550 0.011 0.000 0.277 439 Y C 2.440 178.370 175.900 0.050 0.000 1.159 439 Y CA 1.425 59.569 58.100 0.074 0.000 1.125 439 Y CB -0.449 38.058 38.460 0.077 0.000 0.969 439 Y HN 0.111 nan 8.280 nan 0.000 0.492 440 L N 0.827 122.098 121.223 0.080 0.000 2.013 440 L HA -0.236 4.110 4.340 0.010 0.000 0.212 440 L C 2.127 178.931 176.870 -0.110 0.000 1.073 440 L CA 2.249 57.074 54.840 -0.025 0.000 0.753 440 L CB -0.965 41.128 42.059 0.056 0.000 0.890 440 L HN 0.361 nan 8.230 nan 0.000 0.432 441 E N -1.234 118.918 120.200 -0.079 0.000 2.208 441 E HA -0.172 4.184 4.350 0.010 0.000 0.193 441 E C 1.966 178.497 176.600 -0.115 0.000 0.988 441 E CA 0.384 56.724 56.400 -0.099 0.000 0.828 441 E CB 0.090 29.739 29.700 -0.085 0.000 0.763 441 E HN 0.250 nan 8.360 nan 0.000 0.478 442 K N 0.814 121.131 120.400 -0.138 0.000 2.155 442 K HA -0.090 4.236 4.320 0.010 0.000 0.203 442 K C 1.895 178.365 176.600 -0.216 0.000 1.052 442 K CA 0.818 57.014 56.287 -0.153 0.000 0.948 442 K CB 0.015 32.432 32.500 -0.139 0.000 0.728 442 K HN -0.005 nan 8.250 nan 0.000 0.448 443 K N 0.639 120.837 120.400 -0.336 0.000 2.167 443 K HA 0.029 4.355 4.320 0.010 0.000 0.203 443 K C 1.778 178.293 176.600 -0.142 0.000 1.052 443 K CA 0.541 56.648 56.287 -0.301 0.000 0.956 443 K CB 0.188 32.431 32.500 -0.427 0.000 0.735 443 K HN 0.033 nan 8.250 nan 0.000 0.451 444 L N -0.463 120.692 121.223 -0.113 0.000 2.558 444 L HA 0.154 4.501 4.340 0.010 0.000 0.225 444 L C 1.330 178.166 176.870 -0.058 0.000 1.128 444 L CA 0.571 55.379 54.840 -0.053 0.000 0.868 444 L CB -0.002 42.037 42.059 -0.034 0.000 1.006 444 L HN 0.529 nan 8.230 nan 0.000 0.454 445 G N 0.453 109.205 108.800 -0.079 0.000 2.220 445 G HA2 -0.334 3.632 3.960 0.010 0.000 0.269 445 G HA3 -0.334 3.632 3.960 0.010 0.000 0.269 445 G C 0.743 175.599 174.900 -0.074 0.000 0.977 445 G CA 0.437 45.497 45.100 -0.066 0.000 0.634 445 G HN 0.246 nan 8.290 nan 0.000 0.539 446 L N 1.776 122.939 121.223 -0.100 0.000 2.549 446 L HA 0.108 4.454 4.340 0.010 0.000 0.230 446 L C 2.294 179.096 176.870 -0.113 0.000 1.162 446 L CA 1.766 56.525 54.840 -0.134 0.000 0.834 446 L CB -0.696 41.227 42.059 -0.227 0.000 0.947 446 L HN 0.802 nan 8.230 nan 0.000 0.452 447 Q N 0.000 119.746 119.800 -0.089 0.000 2.315 447 Q HA 0.000 4.346 4.340 0.010 0.000 0.214 447 Q CA 0.000 55.761 55.803 -0.070 0.000 1.022 447 Q CB 0.000 28.702 28.738 -0.060 0.000 1.108 447 Q HN 0.000 nan 8.270 nan 0.000 0.481