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 2j4j_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNIILKISGK FFDEDNVDNL IVLRQSIKEL ADNGFRVGIV TGGGSTARRY DATA SEQUENCE IKLAREIGIG EAYLDLLGIW ASRLNAYLVM FSLQDLAYMH VPQSLEEFIQ DATA SEQUENCE DWSHGKVVVT GGFQPGQSTA AVAALVAEAS SSKTLVVATN VDGVYEKDPR DATA SEQUENCE IYADVKLIPH LTTQDLRKIL EXXXXXXXXX XELLDPLAIK IVERSKIRVI DATA SEQUENCE VMNYRKLNRI IDILKGEEVS SIIEPV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.446 176.300 0.243 0.000 1.140 1 M CA 0.000 55.315 55.300 0.024 0.000 0.988 1 M CB 0.000 32.672 32.600 0.120 0.000 1.302 2 N N 1.050 119.931 118.700 0.301 0.000 2.456 2 N HA 0.789 5.529 4.740 -0.000 0.000 0.288 2 N C -1.525 174.180 175.510 0.325 0.000 1.059 2 N CA -0.304 52.981 53.050 0.392 0.000 0.946 2 N CB 1.623 40.352 38.487 0.402 0.000 1.150 2 N HN 0.694 nan 8.380 nan 0.000 0.479 3 I N 1.708 122.454 120.570 0.294 0.000 2.647 3 I HA 0.429 4.599 4.170 -0.000 0.000 0.295 3 I C -1.363 174.788 176.117 0.055 0.000 1.078 3 I CA -0.806 60.556 61.300 0.104 0.000 1.048 3 I CB 1.538 39.487 38.000 -0.085 0.000 1.239 3 I HN 0.228 nan 8.210 nan 0.000 0.421 4 I N 7.667 128.220 120.570 -0.028 0.000 2.404 4 I HA 0.376 4.546 4.170 -0.000 0.000 0.293 4 I C -0.560 175.513 176.117 -0.074 0.000 0.992 4 I CA -0.640 60.623 61.300 -0.062 0.000 1.149 4 I CB 1.447 39.365 38.000 -0.137 0.000 1.315 4 I HN 0.421 nan 8.210 nan 0.000 0.446 5 L N 5.591 126.774 121.223 -0.066 0.000 2.280 5 L HA 0.433 4.773 4.340 -0.000 0.000 0.287 5 L C 0.038 176.852 176.870 -0.095 0.000 1.023 5 L CA -0.921 53.871 54.840 -0.081 0.000 0.819 5 L CB 1.116 43.127 42.059 -0.080 0.000 1.212 5 L HN 0.443 nan 8.230 nan 0.000 0.420 6 K N 4.603 124.945 120.400 -0.096 0.000 2.227 6 K HA 0.445 4.765 4.320 -0.000 0.000 0.280 6 K C -0.794 175.755 176.600 -0.085 0.000 1.041 6 K CA -0.157 56.072 56.287 -0.096 0.000 0.905 6 K CB 0.670 33.115 32.500 -0.092 0.000 1.068 6 K HN 0.390 nan 8.250 nan 0.000 0.470 7 I N 3.771 124.281 120.570 -0.100 0.000 2.330 7 I HA 0.156 4.326 4.170 -0.000 0.000 0.289 7 I C 0.241 176.352 176.117 -0.011 0.000 1.001 7 I CA -0.510 60.694 61.300 -0.160 0.000 1.193 7 I CB 0.652 38.419 38.000 -0.387 0.000 1.345 7 I HN 0.737 nan 8.210 nan 0.000 0.461 8 S N 4.181 119.917 115.700 0.060 0.000 2.558 8 S HA 0.084 4.554 4.470 -0.000 0.000 0.287 8 S C 1.627 176.358 174.600 0.219 0.000 1.321 8 S CA 0.443 58.733 58.200 0.150 0.000 1.048 8 S CB 0.816 64.177 63.200 0.267 0.000 0.844 8 S HN 0.883 nan 8.310 nan 0.000 0.512 9 G N 3.721 112.657 108.800 0.227 0.000 2.462 9 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.220 9 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.220 9 G C 1.328 176.411 174.900 0.306 0.000 1.121 9 G CA 0.754 46.043 45.100 0.316 0.000 0.758 9 G HN 0.831 nan 8.290 nan 0.000 0.559 10 K N -0.509 120.025 120.400 0.224 0.000 2.209 10 K HA -0.048 4.272 4.320 -0.000 0.000 0.204 10 K C 1.991 178.637 176.600 0.075 0.000 1.048 10 K CA 0.879 57.284 56.287 0.196 0.000 0.940 10 K CB -0.302 32.355 32.500 0.262 0.000 0.729 10 K HN 0.398 nan 8.250 nan 0.000 0.451 11 F N 0.518 120.225 119.950 -0.405 0.000 2.161 11 F HA -0.229 4.298 4.527 0.000 0.000 0.300 11 F C 1.377 176.752 175.800 -0.709 0.000 1.089 11 F CA 1.472 58.851 58.000 -1.035 0.000 1.282 11 F CB -0.029 38.149 39.000 -1.370 0.000 1.010 11 F HN -0.091 nan 8.300 nan 0.000 0.485 12 F N 0.204 120.176 119.950 0.037 0.000 2.569 12 F HA -0.025 4.502 4.527 -0.000 0.000 0.295 12 F C 2.003 177.778 175.800 -0.043 0.000 1.115 12 F CA 0.523 58.524 58.000 0.002 0.000 1.450 12 F CB -0.597 38.456 39.000 0.088 0.000 1.107 12 F HN -0.109 nan 8.300 nan 0.000 0.563 13 D N 0.573 121.042 120.400 0.115 0.000 2.218 13 D HA -0.143 4.497 4.640 -0.000 0.000 0.204 13 D C 1.798 178.101 176.300 0.006 0.000 0.976 13 D CA 0.996 55.039 54.000 0.071 0.000 0.853 13 D CB -0.362 40.486 40.800 0.080 0.000 0.939 13 D HN 0.393 nan 8.370 nan 0.000 0.481 14 E N 0.305 120.464 120.200 -0.069 0.000 2.268 14 E HA -0.136 4.214 4.350 -0.000 0.000 0.195 14 E C 0.083 176.627 176.600 -0.092 0.000 0.995 14 E CA 0.411 56.755 56.400 -0.093 0.000 0.836 14 E CB -0.004 29.600 29.700 -0.160 0.000 0.763 14 E HN 0.087 nan 8.360 nan 0.000 0.491 15 D N 0.974 121.320 120.400 -0.089 0.000 2.689 15 D HA -0.210 4.430 4.640 -0.000 0.000 0.237 15 D C -0.930 175.323 176.300 -0.079 0.000 1.148 15 D CA 0.672 54.641 54.000 -0.053 0.000 0.656 15 D CB -1.479 39.314 40.800 -0.012 0.000 1.050 15 D HN 0.246 nan 8.370 nan 0.000 0.426 16 N N -0.550 118.060 118.700 -0.150 0.000 2.399 16 N HA 0.336 5.076 4.740 -0.000 0.000 0.280 16 N C 1.024 176.438 175.510 -0.161 0.000 1.008 16 N CA -0.681 52.280 53.050 -0.149 0.000 0.894 16 N CB 1.464 39.839 38.487 -0.187 0.000 1.273 16 N HN -0.018 nan 8.380 nan 0.000 0.486 17 V N 3.805 123.666 119.914 -0.089 0.000 2.324 17 V HA -0.270 3.850 4.120 -0.000 0.000 0.250 17 V C 1.236 177.284 176.094 -0.078 0.000 1.060 17 V CA 2.141 64.405 62.300 -0.060 0.000 1.042 17 V CB -0.349 31.459 31.823 -0.025 0.000 0.650 17 V HN 0.764 nan 8.190 nan 0.000 0.450 18 D N 0.146 120.496 120.400 -0.084 0.000 2.106 18 D HA -0.194 4.446 4.640 -0.000 0.000 0.191 18 D C 1.978 178.225 176.300 -0.088 0.000 0.997 18 D CA 1.774 55.735 54.000 -0.065 0.000 0.834 18 D CB -0.699 40.068 40.800 -0.054 0.000 0.956 18 D HN 0.461 nan 8.370 nan 0.000 0.448 19 N N 0.527 119.087 118.700 -0.233 0.000 2.036 19 N HA -0.168 4.572 4.740 -0.000 0.000 0.199 19 N C 2.043 177.481 175.510 -0.121 0.000 1.036 19 N CA 0.704 53.483 53.050 -0.451 0.000 0.870 19 N CB -0.728 36.958 38.487 -1.335 0.000 1.055 19 N HN 0.229 nan 8.380 nan 0.000 0.436 20 L N 0.332 121.487 121.223 -0.113 0.000 2.017 20 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 20 L C 2.214 179.161 176.870 0.128 0.000 1.073 20 L CA 0.856 55.785 54.840 0.149 0.000 0.745 20 L CB -0.368 41.750 42.059 0.100 0.000 0.894 20 L HN 0.171 nan 8.230 nan 0.000 0.432 21 I N -1.055 119.551 120.570 0.059 0.000 2.118 21 I HA -0.335 3.835 4.170 -0.000 0.000 0.241 21 I C 2.510 178.669 176.117 0.069 0.000 1.070 21 I CA 1.361 62.694 61.300 0.056 0.000 1.327 21 I CB -0.265 37.753 38.000 0.030 0.000 1.034 21 I HN 0.045 nan 8.210 nan 0.000 0.405 22 V N 0.599 120.558 119.914 0.075 0.000 2.515 22 V HA -0.226 3.894 4.120 -0.000 0.000 0.250 22 V C 2.218 178.369 176.094 0.095 0.000 1.058 22 V CA 1.667 64.017 62.300 0.083 0.000 1.064 22 V CB -0.068 31.810 31.823 0.091 0.000 0.675 22 V HN 0.365 nan 8.190 nan 0.000 0.461 23 L N 0.326 121.629 121.223 0.134 0.000 2.027 23 L HA -0.084 4.256 4.340 -0.000 0.000 0.206 23 L C 2.537 179.442 176.870 0.059 0.000 1.074 23 L CA 2.071 56.958 54.840 0.078 0.000 0.745 23 L CB -1.041 41.056 42.059 0.063 0.000 0.898 23 L HN 0.210 nan 8.230 nan 0.000 0.433 24 R N -0.251 120.297 120.500 0.080 0.000 2.112 24 R HA -0.262 4.078 4.340 -0.000 0.000 0.242 24 R C 2.312 178.646 176.300 0.058 0.000 1.137 24 R CA 2.407 58.549 56.100 0.070 0.000 0.944 24 R CB -0.435 29.911 30.300 0.076 0.000 0.857 24 R HN 0.795 nan 8.270 nan 0.000 0.435 25 Q N -0.776 119.057 119.800 0.055 0.000 2.167 25 Q HA -0.105 4.235 4.340 -0.000 0.000 0.202 25 Q C 1.935 177.962 176.000 0.044 0.000 0.970 25 Q CA 1.894 57.726 55.803 0.048 0.000 0.855 25 Q CB -0.304 28.461 28.738 0.045 0.000 0.911 25 Q HN 0.176 nan 8.270 nan 0.000 0.438 26 S N 0.633 116.357 115.700 0.040 0.000 2.382 26 S HA -0.117 4.353 4.470 -0.000 0.000 0.228 26 S C 1.894 176.510 174.600 0.026 0.000 1.027 26 S CA 1.023 59.239 58.200 0.026 0.000 0.991 26 S CB -0.267 62.941 63.200 0.013 0.000 0.823 26 S HN 0.473 nan 8.310 nan 0.000 0.469 27 I N 1.133 121.723 120.570 0.034 0.000 2.202 27 I HA -0.113 4.057 4.170 -0.000 0.000 0.242 27 I C 2.596 178.751 176.117 0.064 0.000 1.091 27 I CA 1.204 62.533 61.300 0.047 0.000 1.368 27 I CB -0.248 37.784 38.000 0.053 0.000 1.058 27 I HN 0.213 nan 8.210 nan 0.000 0.410 28 K N 0.439 120.875 120.400 0.059 0.000 2.063 28 K HA -0.264 4.056 4.320 -0.000 0.000 0.208 28 K C 2.116 178.755 176.600 0.065 0.000 1.048 28 K CA 1.799 58.122 56.287 0.060 0.000 0.928 28 K CB -0.204 32.328 32.500 0.052 0.000 0.713 28 K HN 0.313 nan 8.250 nan 0.000 0.442 29 E N 0.919 121.156 120.200 0.062 0.000 2.051 29 E HA -0.173 4.177 4.350 -0.000 0.000 0.192 29 E C 2.011 178.673 176.600 0.103 0.000 0.991 29 E CA 0.908 57.350 56.400 0.070 0.000 0.799 29 E CB 0.003 29.736 29.700 0.055 0.000 0.748 29 E HN 0.181 nan 8.360 nan 0.000 0.449 30 L N 0.482 121.765 121.223 0.101 0.000 2.042 30 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 30 L C 2.637 179.662 176.870 0.259 0.000 1.076 30 L CA 1.268 56.212 54.840 0.173 0.000 0.749 30 L CB -0.495 41.596 42.059 0.052 0.000 0.893 30 L HN 0.239 nan 8.230 nan 0.000 0.432 31 A N -0.079 122.839 122.820 0.163 0.000 1.865 31 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 31 A C 1.920 179.566 177.584 0.104 0.000 1.191 31 A CA 2.134 54.250 52.037 0.132 0.000 0.623 31 A CB -0.655 18.398 19.000 0.089 0.000 0.826 31 A HN 0.390 nan 8.150 nan 0.000 0.444 32 D N 0.105 120.559 120.400 0.090 0.000 2.221 32 D HA -0.102 4.538 4.640 -0.000 0.000 0.204 32 D C 1.061 177.402 176.300 0.069 0.000 0.982 32 D CA 0.868 54.907 54.000 0.066 0.000 0.857 32 D CB -0.477 40.358 40.800 0.058 0.000 0.934 32 D HN 0.545 nan 8.370 nan 0.000 0.475 33 N N -0.267 118.502 118.700 0.115 0.000 2.314 33 N HA 0.108 4.848 4.740 -0.000 0.000 0.200 33 N C 0.876 176.385 175.510 -0.003 0.000 1.135 33 N CA 0.401 53.513 53.050 0.103 0.000 0.835 33 N CB 1.069 39.685 38.487 0.215 0.000 0.989 33 N HN 0.154 nan 8.380 nan 0.000 0.478 34 G N 0.870 109.666 108.800 -0.008 0.000 2.141 34 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.242 34 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.242 34 G C -0.157 174.633 174.900 -0.183 0.000 0.982 34 G CA -0.363 44.668 45.100 -0.114 0.000 0.662 34 G HN 0.256 nan 8.290 nan 0.000 0.527 35 F N 1.134 121.111 119.950 0.045 0.000 2.394 35 F HA 0.580 5.107 4.527 -0.000 0.000 0.340 35 F C 1.339 177.184 175.800 0.075 0.000 1.105 35 F CA -0.720 57.321 58.000 0.068 0.000 1.124 35 F CB 0.936 39.980 39.000 0.073 0.000 1.145 35 F HN -0.114 nan 8.300 nan 0.000 0.505 36 R N 2.282 122.963 120.500 0.302 0.000 2.308 36 R HA 0.529 4.869 4.340 -0.000 0.000 0.305 36 R C -1.195 175.355 176.300 0.418 0.000 1.053 36 R CA -0.583 55.668 56.100 0.251 0.000 0.957 36 R CB 1.338 31.735 30.300 0.160 0.000 1.022 36 R HN 0.363 nan 8.270 nan 0.000 0.461 37 V N 2.004 122.130 119.914 0.353 0.000 2.495 37 V HA 0.520 4.640 4.120 -0.000 0.000 0.298 37 V C 0.527 176.924 176.094 0.505 0.000 1.031 37 V CA -0.842 61.667 62.300 0.347 0.000 0.871 37 V CB 1.887 33.819 31.823 0.182 0.000 0.988 37 V HN 0.942 nan 8.190 nan 0.000 0.432 38 G N 3.905 112.969 108.800 0.440 0.000 2.420 38 G HA2 0.807 4.767 3.960 -0.000 0.000 0.331 38 G HA3 0.807 4.767 3.960 -0.000 0.000 0.331 38 G C -1.115 173.874 174.900 0.147 0.000 1.168 38 G CA -0.573 44.759 45.100 0.387 0.000 0.936 38 G HN 0.600 nan 8.290 nan 0.000 0.479 39 I N 0.827 121.467 120.570 0.116 0.000 2.545 39 I HA 0.409 4.579 4.170 -0.000 0.000 0.292 39 I C -0.707 175.382 176.117 -0.046 0.000 1.040 39 I CA -1.058 60.249 61.300 0.011 0.000 1.068 39 I CB 2.616 40.623 38.000 0.012 0.000 1.251 39 I HN 0.099 nan 8.210 nan 0.000 0.424 40 V N 3.536 123.387 119.914 -0.105 0.000 2.487 40 V HA 0.482 4.602 4.120 -0.000 0.000 0.298 40 V C -0.022 175.994 176.094 -0.131 0.000 1.028 40 V CA -0.570 61.633 62.300 -0.162 0.000 0.860 40 V CB 2.014 33.700 31.823 -0.230 0.000 0.991 40 V HN 0.856 nan 8.190 nan 0.000 0.427 41 T N 1.438 115.904 114.554 -0.147 0.000 2.824 41 T HA 0.734 5.084 4.350 -0.000 0.000 0.280 41 T C 0.409 175.028 174.700 -0.134 0.000 0.995 41 T CA -0.287 61.752 62.100 -0.101 0.000 1.009 41 T CB 1.684 70.408 68.868 -0.240 0.000 0.955 41 T HN 0.892 nan 8.240 nan 0.000 0.452 42 G N 0.532 109.318 108.800 -0.023 0.000 2.616 42 G HA2 0.483 4.443 3.960 -0.000 0.000 0.268 42 G HA3 0.483 4.443 3.960 -0.000 0.000 0.268 42 G C 0.927 175.783 174.900 -0.072 0.000 1.213 42 G CA -0.523 44.558 45.100 -0.032 0.000 0.926 42 G HN 1.016 nan 8.290 nan 0.000 0.523 43 G N -1.213 107.559 108.800 -0.047 0.000 2.539 43 G HA2 0.423 4.383 3.960 -0.000 0.000 0.215 43 G HA3 0.423 4.383 3.960 -0.000 0.000 0.215 43 G C 1.227 176.137 174.900 0.018 0.000 1.141 43 G CA 0.958 46.029 45.100 -0.048 0.000 0.806 43 G HN 1.870 nan 8.290 nan 0.000 0.533 44 G N 0.128 108.968 108.800 0.067 0.000 2.564 44 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.273 44 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.273 44 G C 1.546 176.500 174.900 0.091 0.000 1.242 44 G CA 1.500 46.665 45.100 0.108 0.000 0.951 44 G HN 1.346 nan 8.290 nan 0.000 0.564 45 S N -1.657 114.103 115.700 0.100 0.000 2.436 45 S HA 0.006 4.476 4.470 -0.000 0.000 0.228 45 S C 2.230 176.897 174.600 0.110 0.000 1.014 45 S CA 2.126 60.380 58.200 0.090 0.000 0.950 45 S CB -0.518 62.729 63.200 0.078 0.000 0.784 45 S HN 1.101 nan 8.310 nan 0.000 0.504 46 T N 3.077 117.706 114.554 0.125 0.000 2.684 46 T HA -0.048 4.302 4.350 -0.000 0.000 0.267 46 T C 2.220 177.056 174.700 0.226 0.000 1.036 46 T CA 1.666 63.876 62.100 0.183 0.000 1.148 46 T CB -0.956 67.983 68.868 0.118 0.000 0.863 46 T HN 0.649 nan 8.240 nan 0.000 0.436 47 A N 1.784 124.679 122.820 0.125 0.000 1.883 47 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 47 A C 2.400 180.069 177.584 0.143 0.000 1.186 47 A CA 1.729 53.835 52.037 0.115 0.000 0.624 47 A CB -0.584 18.448 19.000 0.053 0.000 0.822 47 A HN 0.440 nan 8.150 nan 0.000 0.444 48 R N -1.073 119.492 120.500 0.109 0.000 2.091 48 R HA -0.146 4.194 4.340 -0.000 0.000 0.238 48 R C 2.562 178.914 176.300 0.087 0.000 1.136 48 R CA 1.687 57.838 56.100 0.085 0.000 0.959 48 R CB -0.335 30.002 30.300 0.061 0.000 0.856 48 R HN 0.636 nan 8.270 nan 0.000 0.437 49 R N -0.033 120.527 120.500 0.099 0.000 2.073 49 R HA -0.180 4.160 4.340 -0.000 0.000 0.234 49 R C 1.789 178.079 176.300 -0.018 0.000 1.134 49 R CA 1.620 57.739 56.100 0.032 0.000 0.952 49 R CB -0.294 30.015 30.300 0.014 0.000 0.850 49 R HN 0.211 nan 8.270 nan 0.000 0.433 50 Y N 0.642 120.962 120.300 0.034 0.000 2.200 50 Y HA -0.136 4.414 4.550 -0.000 0.000 0.290 50 Y C 2.169 178.095 175.900 0.044 0.000 1.137 50 Y CA 1.533 59.657 58.100 0.040 0.000 1.163 50 Y CB -0.142 38.350 38.460 0.053 0.000 0.988 50 Y HN 0.047 nan 8.280 nan 0.000 0.518 51 I N -0.074 120.607 120.570 0.185 0.000 2.179 51 I HA -0.343 3.827 4.170 -0.000 0.000 0.242 51 I C 2.553 178.713 176.117 0.070 0.000 1.088 51 I CA 1.566 62.937 61.300 0.119 0.000 1.357 51 I CB -0.348 37.711 38.000 0.097 0.000 1.051 51 I HN 0.138 nan 8.210 nan 0.000 0.409 52 K N 0.906 121.333 120.400 0.046 0.000 2.026 52 K HA -0.236 4.084 4.320 -0.000 0.000 0.208 52 K C 2.244 178.846 176.600 0.003 0.000 1.048 52 K CA 1.584 57.883 56.287 0.019 0.000 0.929 52 K CB -0.158 32.347 32.500 0.007 0.000 0.713 52 K HN 0.097 nan 8.250 nan 0.000 0.439 53 L N 0.962 122.172 121.223 -0.022 0.000 2.017 53 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 53 L C 2.263 179.128 176.870 -0.007 0.000 1.073 53 L CA 2.062 56.878 54.840 -0.040 0.000 0.745 53 L CB -0.585 41.408 42.059 -0.110 0.000 0.894 53 L HN 0.255 nan 8.230 nan 0.000 0.432 54 A N -0.659 122.176 122.820 0.025 0.000 1.902 54 A HA -0.250 4.070 4.320 -0.000 0.000 0.217 54 A C 2.510 180.120 177.584 0.043 0.000 1.181 54 A CA 1.775 53.841 52.037 0.049 0.000 0.623 54 A CB -0.655 18.404 19.000 0.099 0.000 0.818 54 A HN 0.486 nan 8.150 nan 0.000 0.443 55 R N -0.069 120.457 120.500 0.044 0.000 2.081 55 R HA -0.170 4.170 4.340 -0.000 0.000 0.235 55 R C 1.924 178.238 176.300 0.022 0.000 1.131 55 R CA 1.797 57.919 56.100 0.038 0.000 0.960 55 R CB -0.295 30.026 30.300 0.036 0.000 0.856 55 R HN 0.673 nan 8.270 nan 0.000 0.436 56 E N 0.282 120.489 120.200 0.013 0.000 2.209 56 E HA -0.178 4.172 4.350 -0.000 0.000 0.196 56 E C 1.580 178.182 176.600 0.003 0.000 0.993 56 E CA 1.388 57.790 56.400 0.004 0.000 0.819 56 E CB -0.122 29.576 29.700 -0.004 0.000 0.745 56 E HN 0.612 nan 8.360 nan 0.000 0.477 57 I N -4.085 116.488 120.570 0.004 0.000 3.904 57 I HA 0.397 4.567 4.170 -0.000 0.000 0.333 57 I C 0.988 177.107 176.117 0.003 0.000 1.361 57 I CA 0.259 61.559 61.300 0.000 0.000 1.116 57 I CB 0.385 38.383 38.000 -0.004 0.000 1.028 57 I HN 0.052 nan 8.210 nan 0.000 0.398 58 G N 2.135 110.942 108.800 0.011 0.000 2.136 58 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.242 58 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.242 58 G C 0.079 174.992 174.900 0.021 0.000 0.989 58 G CA 0.006 45.114 45.100 0.015 0.000 0.682 58 G HN 0.482 nan 8.290 nan 0.000 0.522 59 I N 1.816 122.403 120.570 0.029 0.000 2.618 59 I HA 0.373 4.543 4.170 -0.000 0.000 0.284 59 I C 1.630 177.806 176.117 0.098 0.000 1.146 59 I CA 0.474 61.801 61.300 0.044 0.000 1.425 59 I CB 0.717 38.750 38.000 0.056 0.000 1.383 59 I HN 0.197 nan 8.210 nan 0.000 0.562 60 G N 3.945 112.832 108.800 0.145 0.000 2.636 60 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.246 60 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.246 60 G C 0.654 175.673 174.900 0.199 0.000 1.216 60 G CA -0.276 44.933 45.100 0.183 0.000 0.854 60 G HN 0.743 nan 8.290 nan 0.000 0.572 61 E N 0.481 120.752 120.200 0.118 0.000 2.153 61 E HA -0.081 4.269 4.350 -0.000 0.000 0.194 61 E C 2.667 179.285 176.600 0.031 0.000 0.988 61 E CA 1.635 58.077 56.400 0.069 0.000 0.811 61 E CB -0.242 29.482 29.700 0.040 0.000 0.746 61 E HN 0.499 nan 8.360 nan 0.000 0.466 62 A N -0.446 122.363 122.820 -0.020 0.000 1.883 62 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 62 A C 1.918 179.357 177.584 -0.243 0.000 1.186 62 A CA 1.682 53.600 52.037 -0.198 0.000 0.624 62 A CB -0.908 17.852 19.000 -0.400 0.000 0.822 62 A HN 0.420 nan 8.150 nan 0.000 0.444 63 Y N -0.005 120.326 120.300 0.053 0.000 2.337 63 Y HA 0.020 4.570 4.550 -0.000 0.000 0.293 63 Y C 2.169 178.117 175.900 0.080 0.000 1.123 63 Y CA 0.880 59.024 58.100 0.072 0.000 1.201 63 Y CB -0.425 38.076 38.460 0.068 0.000 1.011 63 Y HN 0.154 nan 8.280 nan 0.000 0.545 64 L N -0.321 121.016 121.223 0.190 0.000 2.012 64 L HA -0.251 4.089 4.340 -0.000 0.000 0.210 64 L C 1.955 178.879 176.870 0.091 0.000 1.073 64 L CA 1.473 56.394 54.840 0.134 0.000 0.748 64 L CB -0.552 41.568 42.059 0.101 0.000 0.891 64 L HN 0.178 nan 8.230 nan 0.000 0.431 65 D N 0.240 120.666 120.400 0.043 0.000 2.123 65 D HA -0.153 4.487 4.640 -0.000 0.000 0.196 65 D C 2.418 178.720 176.300 0.003 0.000 0.992 65 D CA 1.168 55.171 54.000 0.006 0.000 0.833 65 D CB -0.147 40.635 40.800 -0.030 0.000 0.954 65 D HN 0.263 nan 8.370 nan 0.000 0.455 66 L N 0.227 121.463 121.223 0.022 0.000 2.083 66 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 66 L C 2.554 179.528 176.870 0.173 0.000 1.083 66 L CA 0.563 55.436 54.840 0.056 0.000 0.752 66 L CB -0.325 41.805 42.059 0.117 0.000 0.899 66 L HN 0.056 nan 8.230 nan 0.000 0.433 67 L N -0.557 120.789 121.223 0.206 0.000 2.046 67 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 67 L C 2.669 179.613 176.870 0.123 0.000 1.077 67 L CA 1.391 56.356 54.840 0.209 0.000 0.747 67 L CB -1.099 41.087 42.059 0.212 0.000 0.896 67 L HN 0.313 nan 8.230 nan 0.000 0.432 68 G N 0.150 108.996 108.800 0.077 0.000 2.422 68 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.218 68 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.218 68 G C 1.595 176.473 174.900 -0.037 0.000 1.146 68 G CA 0.625 45.739 45.100 0.025 0.000 0.769 68 G HN 0.273 nan 8.290 nan 0.000 0.547 69 I N -0.893 119.627 120.570 -0.083 0.000 2.179 69 I HA -0.168 4.002 4.170 -0.000 0.000 0.242 69 I C 2.594 178.567 176.117 -0.240 0.000 1.088 69 I CA 1.047 62.221 61.300 -0.210 0.000 1.357 69 I CB -0.247 37.572 38.000 -0.302 0.000 1.051 69 I HN 0.264 nan 8.210 nan 0.000 0.409 70 W N 0.589 121.852 121.300 -0.061 0.000 2.363 70 W HA -0.176 4.484 4.660 0.000 0.000 0.296 70 W C 2.734 179.178 176.519 -0.125 0.000 1.212 70 W CA 0.997 58.295 57.345 -0.079 0.000 1.260 70 W CB -0.345 29.066 29.460 -0.081 0.000 1.131 70 W HN 0.088 nan 8.180 nan 0.000 0.530 71 A N 0.366 123.220 122.820 0.056 0.000 1.902 71 A HA -0.268 4.052 4.320 -0.000 0.000 0.217 71 A C 2.074 179.603 177.584 -0.091 0.000 1.181 71 A CA 2.483 54.491 52.037 -0.047 0.000 0.623 71 A CB -1.396 17.573 19.000 -0.052 0.000 0.818 71 A HN 0.280 nan 8.150 nan 0.000 0.443 72 S N -0.094 115.536 115.700 -0.116 0.000 2.382 72 S HA -0.199 4.271 4.470 -0.000 0.000 0.228 72 S C 1.983 176.449 174.600 -0.223 0.000 1.027 72 S CA 1.306 59.389 58.200 -0.195 0.000 0.991 72 S CB -0.468 62.614 63.200 -0.196 0.000 0.823 72 S HN 0.616 nan 8.310 nan 0.000 0.469 73 R N 0.206 120.618 120.500 -0.146 0.000 2.092 73 R HA 0.115 4.455 4.340 -0.000 0.000 0.231 73 R C 2.339 178.641 176.300 0.005 0.000 1.119 73 R CA 1.123 57.158 56.100 -0.108 0.000 0.970 73 R CB -0.625 29.669 30.300 -0.011 0.000 0.864 73 R HN 0.389 nan 8.270 nan 0.000 0.440 74 L N 1.596 122.850 121.223 0.052 0.000 2.042 74 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 74 L C 1.136 177.938 176.870 -0.113 0.000 1.076 74 L CA 1.893 56.757 54.840 0.041 0.000 0.749 74 L CB -0.617 41.439 42.059 -0.005 0.000 0.893 74 L HN 0.143 nan 8.230 nan 0.000 0.432 75 N N -0.633 117.880 118.700 -0.313 0.000 2.166 75 N HA -0.138 4.602 4.740 -0.000 0.000 0.186 75 N C 1.845 177.067 175.510 -0.481 0.000 1.019 75 N CA 1.026 53.687 53.050 -0.648 0.000 0.856 75 N CB -0.275 37.394 38.487 -1.363 0.000 0.993 75 N HN 0.516 nan 8.380 nan 0.000 0.426 76 A N 0.585 123.172 122.820 -0.387 0.000 1.902 76 A HA -0.165 4.155 4.320 -0.000 0.000 0.217 76 A C 1.654 178.982 177.584 -0.427 0.000 1.181 76 A CA 1.190 53.009 52.037 -0.363 0.000 0.623 76 A CB -0.868 17.887 19.000 -0.408 0.000 0.818 76 A HN 0.303 nan 8.150 nan 0.000 0.443 77 Y N -0.794 119.286 120.300 -0.368 0.000 2.181 77 Y HA -0.157 4.393 4.550 -0.000 0.000 0.288 77 Y C 2.245 177.688 175.900 -0.762 0.000 1.146 77 Y CA 1.379 59.057 58.100 -0.703 0.000 1.164 77 Y CB -0.590 37.464 38.460 -0.677 0.000 0.982 77 Y HN 0.337 nan 8.280 nan 0.000 0.515 78 L N -0.580 120.522 121.223 -0.201 0.000 2.012 78 L HA -0.191 4.149 4.340 -0.000 0.000 0.210 78 L C 2.186 179.093 176.870 0.061 0.000 1.073 78 L CA 1.607 56.444 54.840 -0.004 0.000 0.748 78 L CB -0.961 41.155 42.059 0.095 0.000 0.891 78 L HN 0.050 nan 8.230 nan 0.000 0.431 79 V N -0.489 119.454 119.914 0.048 0.000 2.307 79 V HA -0.335 3.785 4.120 -0.000 0.000 0.245 79 V C 2.593 178.716 176.094 0.047 0.000 1.045 79 V CA 2.168 64.526 62.300 0.097 0.000 1.024 79 V CB -0.554 31.326 31.823 0.096 0.000 0.651 79 V HN 0.608 nan 8.190 nan 0.000 0.449 80 M N -0.598 118.965 119.600 -0.061 0.000 2.108 80 M HA -0.211 4.269 4.480 -0.000 0.000 0.261 80 M C 2.155 178.563 176.300 0.180 0.000 1.066 80 M CA 2.194 57.486 55.300 -0.012 0.000 1.107 80 M CB -0.277 32.235 32.600 -0.147 0.000 1.356 80 M HN 0.343 nan 8.290 nan 0.000 0.406 81 F N -0.330 119.675 119.950 0.091 0.000 2.234 81 F HA -0.194 4.333 4.527 0.000 0.000 0.299 81 F C 2.802 178.645 175.800 0.071 0.000 1.087 81 F CA 0.773 58.822 58.000 0.083 0.000 1.340 81 F CB -0.483 38.572 39.000 0.092 0.000 1.031 81 F HN 0.401 nan 8.300 nan 0.000 0.500 82 S N 0.486 116.339 115.700 0.254 0.000 2.453 82 S HA -0.084 4.386 4.470 -0.000 0.000 0.231 82 S C 1.551 176.232 174.600 0.134 0.000 1.005 82 S CA 0.670 58.973 58.200 0.172 0.000 0.949 82 S CB -0.586 62.706 63.200 0.154 0.000 0.774 82 S HN 0.445 nan 8.310 nan 0.000 0.510 83 L N -0.142 121.162 121.223 0.136 0.000 2.477 83 L HA 0.110 4.450 4.340 -0.000 0.000 0.220 83 L C 1.812 178.742 176.870 0.100 0.000 1.106 83 L CA -0.050 54.854 54.840 0.106 0.000 0.851 83 L CB -0.389 41.728 42.059 0.097 0.000 0.994 83 L HN 0.185 nan 8.230 nan 0.000 0.462 84 Q N 0.385 120.257 119.800 0.119 0.000 2.398 84 Q HA -0.395 3.945 4.340 -0.000 0.000 0.434 84 Q C 1.244 177.288 176.000 0.073 0.000 0.559 84 Q CA 2.515 58.373 55.803 0.091 0.000 0.984 84 Q CB -1.280 27.495 28.738 0.063 0.000 2.232 84 Q HN 0.334 nan 8.270 nan 0.000 0.978 85 D N 0.471 120.904 120.400 0.056 0.000 2.224 85 D HA 0.032 4.672 4.640 -0.000 0.000 0.205 85 D C 2.124 178.457 176.300 0.055 0.000 0.965 85 D CA 0.630 54.659 54.000 0.049 0.000 0.852 85 D CB -0.159 40.664 40.800 0.038 0.000 0.947 85 D HN 0.289 nan 8.370 nan 0.000 0.494 86 L N 0.090 121.349 121.223 0.060 0.000 2.201 86 L HA -0.022 4.318 4.340 -0.000 0.000 0.212 86 L C 1.098 178.010 176.870 0.071 0.000 1.105 86 L CA 0.364 55.240 54.840 0.060 0.000 0.775 86 L CB -0.197 41.900 42.059 0.063 0.000 0.913 86 L HN -0.072 nan 8.230 nan 0.000 0.440 87 A N -1.448 121.423 122.820 0.085 0.000 2.312 87 A HA 0.301 4.621 4.320 -0.000 0.000 0.326 87 A C -1.040 176.615 177.584 0.119 0.000 1.172 87 A CA -0.432 51.668 52.037 0.105 0.000 0.821 87 A CB 0.248 19.309 19.000 0.101 0.000 1.166 87 A HN 0.134 nan 8.150 nan 0.000 0.493 88 Y N 3.132 123.438 120.300 0.009 0.000 2.544 88 Y HA 0.190 4.740 4.550 0.000 0.000 0.330 88 Y C 0.491 176.409 175.900 0.029 0.000 1.136 88 Y CA -0.250 57.831 58.100 -0.031 0.000 1.417 88 Y CB 0.480 38.875 38.460 -0.109 0.000 1.229 88 Y HN 0.537 nan 8.280 nan 0.000 0.532 89 M N 8.346 127.631 119.600 -0.526 0.000 3.586 89 M HA 0.110 4.590 4.480 -0.000 0.000 0.225 89 M C -0.768 175.363 176.300 -0.282 0.000 1.428 89 M CA 0.571 55.722 55.300 -0.249 0.000 1.613 89 M CB -1.466 31.078 32.600 -0.093 0.000 1.063 89 M HN 0.680 nan 8.290 nan 0.000 0.593 90 H N -0.040 118.823 119.070 -0.345 0.000 3.087 90 H HA 0.321 4.877 4.556 -0.000 0.000 0.348 90 H C -1.878 173.429 175.328 -0.034 0.000 1.092 90 H CA -0.370 55.602 56.048 -0.127 0.000 1.285 90 H CB 2.075 31.759 29.762 -0.130 0.000 1.875 90 H HN 0.079 nan 8.280 nan 0.000 0.512 91 V N 7.707 127.304 119.914 -0.528 0.000 2.353 91 V HA 0.189 4.309 4.120 -0.000 0.000 0.264 91 V C -1.915 173.864 176.094 -0.524 0.000 1.049 91 V CA -1.241 60.746 62.300 -0.522 0.000 0.896 91 V CB 0.687 32.002 31.823 -0.846 0.000 1.025 91 V HN 0.561 nan 8.190 nan 0.000 0.475 92 P HA 0.144 nan 4.420 nan 0.000 0.271 92 P C -0.147 177.201 177.300 0.080 0.000 1.216 92 P CA -0.059 63.089 63.100 0.079 0.000 0.776 92 P CB 1.034 32.922 31.700 0.312 0.000 0.881 93 Q N 0.259 120.084 119.800 0.041 0.000 2.319 93 Q HA 0.119 4.459 4.340 -0.000 0.000 0.209 93 Q C 0.560 176.510 176.000 -0.083 0.000 0.884 93 Q CA 0.239 56.044 55.803 0.003 0.000 0.938 93 Q CB 0.395 29.111 28.738 -0.036 0.000 1.098 93 Q HN 0.616 nan 8.270 nan 0.000 0.517 94 S N -1.533 113.937 115.700 -0.384 0.000 2.638 94 S HA 0.266 4.736 4.470 -0.000 0.000 0.274 94 S C 0.347 174.145 174.600 -1.337 0.000 1.157 94 S CA -0.882 56.754 58.200 -0.940 0.000 0.826 94 S CB 1.009 63.969 63.200 -0.400 0.000 1.139 94 S HN 0.050 nan 8.310 nan 0.000 0.474 95 L N 1.132 121.512 121.223 -1.405 0.000 2.012 95 L HA -0.074 4.266 4.340 -0.000 0.000 0.210 95 L C 2.237 178.999 176.870 -0.179 0.000 1.073 95 L CA 2.224 56.696 54.840 -0.613 0.000 0.748 95 L CB -1.386 40.513 42.059 -0.267 0.000 0.891 95 L HN 0.968 nan 8.230 nan 0.000 0.431 96 E N -0.157 119.935 120.200 -0.180 0.000 2.070 96 E HA -0.279 4.071 4.350 -0.000 0.000 0.197 96 E C 1.953 178.546 176.600 -0.012 0.000 1.004 96 E CA 1.725 58.087 56.400 -0.064 0.000 0.805 96 E CB -0.090 29.570 29.700 -0.066 0.000 0.744 96 E HN 0.601 nan 8.360 nan 0.000 0.451 97 E N -0.024 120.161 120.200 -0.025 0.000 2.110 97 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 97 E C 1.862 178.548 176.600 0.143 0.000 0.988 97 E CA 0.712 57.157 56.400 0.075 0.000 0.804 97 E CB -0.180 29.599 29.700 0.132 0.000 0.745 97 E HN 0.222 nan 8.360 nan 0.000 0.458 98 F N 1.432 121.394 119.950 0.020 0.000 2.134 98 F HA -0.191 4.336 4.527 -0.000 0.000 0.299 98 F C 1.957 177.849 175.800 0.153 0.000 1.097 98 F CA 1.293 59.366 58.000 0.121 0.000 1.264 98 F CB -0.101 38.971 39.000 0.120 0.000 1.001 98 F HN -0.100 nan 8.300 nan 0.000 0.479 99 I N 0.261 120.880 120.570 0.081 0.000 2.226 99 I HA -0.330 3.840 4.170 -0.000 0.000 0.245 99 I C 2.604 178.705 176.117 -0.026 0.000 1.100 99 I CA 1.816 63.131 61.300 0.026 0.000 1.374 99 I CB -0.622 37.435 38.000 0.095 0.000 1.057 99 I HN 0.331 nan 8.210 nan 0.000 0.413 100 Q N 0.872 120.667 119.800 -0.009 0.000 2.050 100 Q HA -0.252 4.088 4.340 -0.000 0.000 0.202 100 Q C 1.707 177.698 176.000 -0.016 0.000 0.980 100 Q CA 2.048 57.840 55.803 -0.019 0.000 0.840 100 Q CB 0.053 28.799 28.738 0.013 0.000 0.898 100 Q HN 0.415 nan 8.270 nan 0.000 0.424 101 D N -0.063 120.342 120.400 0.007 0.000 2.117 101 D HA -0.201 4.439 4.640 -0.000 0.000 0.197 101 D C 1.322 177.580 176.300 -0.070 0.000 0.987 101 D CA 0.864 54.844 54.000 -0.033 0.000 0.829 101 D CB -0.666 40.242 40.800 0.179 0.000 0.961 101 D HN 0.487 nan 8.370 nan 0.000 0.460 102 W N 1.422 122.460 121.300 -0.437 0.000 2.387 102 W HA -0.141 4.519 4.660 -0.000 0.000 0.272 102 W C 1.622 178.003 176.519 -0.230 0.000 1.224 102 W CA 0.811 57.901 57.345 -0.425 0.000 1.210 102 W CB 0.035 29.082 29.460 -0.688 0.000 1.125 102 W HN -0.093 nan 8.180 nan 0.000 0.572 103 S N -0.217 115.381 115.700 -0.169 0.000 2.500 103 S HA -0.186 4.284 4.470 -0.000 0.000 0.239 103 S C 0.733 175.064 174.600 -0.449 0.000 0.989 103 S CA 1.103 59.127 58.200 -0.293 0.000 0.951 103 S CB -0.388 62.622 63.200 -0.317 0.000 0.759 103 S HN 0.380 nan 8.310 nan 0.000 0.523 104 H N -0.138 118.690 119.070 -0.403 0.000 2.539 104 H HA 0.295 4.851 4.556 0.000 0.000 0.267 104 H C 1.706 176.859 175.328 -0.292 0.000 0.982 104 H CA 0.360 56.190 56.048 -0.364 0.000 1.146 104 H CB -0.200 29.236 29.762 -0.543 0.000 1.382 104 H HN 0.374 nan 8.280 nan 0.000 0.577 105 G N 0.286 108.904 108.800 -0.303 0.000 2.155 105 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.257 105 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.257 105 G C 0.320 175.056 174.900 -0.273 0.000 0.983 105 G CA 0.532 45.441 45.100 -0.317 0.000 0.676 105 G HN 0.411 nan 8.290 nan 0.000 0.528 106 K N -0.895 119.364 120.400 -0.234 0.000 2.303 106 K HA 0.676 4.996 4.320 -0.000 0.000 0.233 106 K C 0.479 176.999 176.600 -0.133 0.000 1.046 106 K CA -1.003 55.218 56.287 -0.111 0.000 0.895 106 K CB 1.869 34.392 32.500 0.038 0.000 1.220 106 K HN 0.001 nan 8.250 nan 0.000 0.470 107 V N 1.899 121.818 119.914 0.008 0.000 2.655 107 V HA 0.049 4.169 4.120 -0.000 0.000 0.300 107 V C -0.199 176.009 176.094 0.190 0.000 1.044 107 V CA -0.099 62.269 62.300 0.113 0.000 1.095 107 V CB 0.894 32.791 31.823 0.122 0.000 0.952 107 V HN 0.342 nan 8.190 nan 0.000 0.485 108 V N 5.671 125.787 119.914 0.338 0.000 2.448 108 V HA 0.463 4.583 4.120 -0.000 0.000 0.295 108 V C -0.240 176.039 176.094 0.309 0.000 1.025 108 V CA -0.558 61.960 62.300 0.364 0.000 0.859 108 V CB 1.951 34.067 31.823 0.489 0.000 0.988 108 V HN 0.606 nan 8.190 nan 0.000 0.431 109 V N 3.893 123.905 119.914 0.164 0.000 2.459 109 V HA 0.703 4.823 4.120 -0.000 0.000 0.295 109 V C 0.108 176.190 176.094 -0.020 0.000 1.029 109 V CA -0.258 62.069 62.300 0.044 0.000 0.874 109 V CB 1.897 33.690 31.823 -0.050 0.000 0.985 109 V HN 0.980 nan 8.190 nan 0.000 0.438 110 T N 2.513 117.038 114.554 -0.048 0.000 2.906 110 T HA 0.750 5.100 4.350 -0.000 0.000 0.295 110 T C 0.411 174.980 174.700 -0.219 0.000 1.061 110 T CA -0.182 61.861 62.100 -0.094 0.000 1.000 110 T CB 2.109 70.965 68.868 -0.020 0.000 1.103 110 T HN 0.888 nan 8.240 nan 0.000 0.486 111 G N 0.125 108.771 108.800 -0.257 0.000 2.940 111 G HA2 0.672 4.632 3.960 -0.000 0.000 0.164 111 G HA3 0.672 4.632 3.960 -0.000 0.000 0.164 111 G C 0.430 175.089 174.900 -0.402 0.000 1.326 111 G CA -0.425 44.493 45.100 -0.304 0.000 1.020 111 G HN 0.923 nan 8.290 nan 0.000 0.586 112 G N -1.718 106.869 108.800 -0.355 0.000 2.636 112 G HA2 0.384 4.344 3.960 -0.000 0.000 0.246 112 G HA3 0.384 4.344 3.960 -0.000 0.000 0.246 112 G C -0.168 174.601 174.900 -0.217 0.000 1.216 112 G CA -0.116 44.759 45.100 -0.374 0.000 0.854 112 G HN 0.195 nan 8.290 nan 0.000 0.572 113 F N -1.256 118.583 119.950 -0.185 0.000 2.549 113 F HA 0.364 4.891 4.527 -0.000 0.000 0.275 113 F C 1.088 176.796 175.800 -0.154 0.000 0.990 113 F CA 0.093 57.994 58.000 -0.164 0.000 1.274 113 F CB -0.030 38.897 39.000 -0.123 0.000 1.064 113 F HN 0.409 nan 8.300 nan 0.000 0.715 114 Q N 0.376 120.215 119.800 0.065 0.000 2.320 114 Q HA 0.353 4.693 4.340 -0.000 0.000 0.272 114 Q C -2.925 173.056 176.000 -0.033 0.000 1.023 114 Q CA -2.003 53.804 55.803 0.006 0.000 0.855 114 Q CB 2.790 31.546 28.738 0.031 0.000 1.367 114 Q HN -0.175 nan 8.270 nan 0.000 0.406 115 P HA 0.109 nan 4.420 nan 0.000 0.267 115 P C 0.245 177.521 177.300 -0.041 0.000 1.201 115 P CA 1.466 64.532 63.100 -0.057 0.000 0.775 115 P CB 0.474 32.126 31.700 -0.080 0.000 0.854 116 G N -0.059 108.719 108.800 -0.036 0.000 2.157 116 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.239 116 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.239 116 G C -0.130 174.753 174.900 -0.029 0.000 0.982 116 G CA 0.295 45.379 45.100 -0.027 0.000 0.650 116 G HN 0.825 nan 8.290 nan 0.000 0.527 117 Q N -0.700 119.077 119.800 -0.039 0.000 2.626 117 Q HA 0.768 5.108 4.340 -0.000 0.000 0.300 117 Q C -0.147 175.815 176.000 -0.064 0.000 0.988 117 Q CA -0.208 55.566 55.803 -0.048 0.000 0.761 117 Q CB 1.286 29.994 28.738 -0.049 0.000 1.494 117 Q HN 0.886 nan 8.270 nan 0.000 0.439 118 S N -0.793 114.862 115.700 -0.075 0.000 2.767 118 S HA 0.347 4.817 4.470 -0.000 0.000 0.300 118 S C 0.950 175.466 174.600 -0.139 0.000 1.123 118 S CA 0.144 58.291 58.200 -0.089 0.000 0.992 118 S CB 1.121 64.282 63.200 -0.065 0.000 1.138 118 S HN 0.824 nan 8.310 nan 0.000 0.550 119 T N -2.069 112.395 114.554 -0.150 0.000 2.962 119 T HA 0.052 4.402 4.350 -0.000 0.000 0.270 119 T C 1.874 176.459 174.700 -0.193 0.000 1.088 119 T CA 0.842 62.816 62.100 -0.209 0.000 1.127 119 T CB -0.859 67.898 68.868 -0.186 0.000 0.883 119 T HN 0.852 nan 8.240 nan 0.000 0.493 120 A N 1.763 124.504 122.820 -0.132 0.000 1.930 120 A HA 0.367 4.687 4.320 -0.000 0.000 0.217 120 A C 2.795 180.301 177.584 -0.130 0.000 1.175 120 A CA 1.583 53.551 52.037 -0.115 0.000 0.627 120 A CB -1.305 17.651 19.000 -0.074 0.000 0.815 120 A HN 0.701 nan 8.150 nan 0.000 0.443 121 A N -0.492 122.251 122.820 -0.128 0.000 1.898 121 A HA 0.023 4.343 4.320 -0.000 0.000 0.216 121 A C 2.208 179.691 177.584 -0.168 0.000 1.181 121 A CA 1.674 53.640 52.037 -0.120 0.000 0.620 121 A CB -0.923 18.022 19.000 -0.091 0.000 0.819 121 A HN 0.370 nan 8.150 nan 0.000 0.442 122 V N 0.009 119.761 119.914 -0.269 0.000 2.287 122 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 122 V C 3.062 178.928 176.094 -0.379 0.000 1.053 122 V CA 2.081 64.105 62.300 -0.459 0.000 1.027 122 V CB -1.285 30.059 31.823 -0.798 0.000 0.646 122 V HN 0.618 nan 8.190 nan 0.000 0.447 123 A N -0.200 122.437 122.820 -0.304 0.000 1.933 123 A HA -0.110 4.210 4.320 -0.000 0.000 0.218 123 A C 2.417 179.867 177.584 -0.223 0.000 1.175 123 A CA 2.104 53.984 52.037 -0.262 0.000 0.628 123 A CB -0.726 18.157 19.000 -0.195 0.000 0.814 123 A HN 0.586 nan 8.150 nan 0.000 0.444 124 A N -0.204 122.512 122.820 -0.174 0.000 1.877 124 A HA -0.040 4.280 4.320 -0.000 0.000 0.216 124 A C 2.169 179.667 177.584 -0.142 0.000 1.186 124 A CA 1.495 53.451 52.037 -0.135 0.000 0.620 124 A CB -0.637 18.304 19.000 -0.097 0.000 0.822 124 A HN 0.463 nan 8.150 nan 0.000 0.443 125 L N -0.740 120.401 121.223 -0.137 0.000 2.046 125 L HA -0.161 4.179 4.340 -0.000 0.000 0.208 125 L C 2.520 179.280 176.870 -0.184 0.000 1.077 125 L CA 1.046 55.826 54.840 -0.100 0.000 0.747 125 L CB -0.459 41.597 42.059 -0.005 0.000 0.896 125 L HN 0.254 nan 8.230 nan 0.000 0.432 126 V N -0.287 119.425 119.914 -0.336 0.000 2.453 126 V HA -0.234 3.886 4.120 -0.000 0.000 0.247 126 V C 2.670 178.455 176.094 -0.515 0.000 1.048 126 V CA 1.626 63.506 62.300 -0.701 0.000 1.049 126 V CB -0.457 30.790 31.823 -0.962 0.000 0.672 126 V HN 0.465 nan 8.190 nan 0.000 0.457 127 A N -0.478 122.145 122.820 -0.328 0.000 1.902 127 A HA -0.290 4.030 4.320 -0.000 0.000 0.217 127 A C 2.260 179.751 177.584 -0.156 0.000 1.181 127 A CA 2.103 54.010 52.037 -0.217 0.000 0.623 127 A CB -0.526 18.385 19.000 -0.148 0.000 0.818 127 A HN 0.629 nan 8.150 nan 0.000 0.443 128 E N -0.252 119.869 120.200 -0.131 0.000 2.077 128 E HA -0.122 4.228 4.350 -0.000 0.000 0.193 128 E C 2.040 178.600 176.600 -0.066 0.000 0.989 128 E CA 1.048 57.400 56.400 -0.079 0.000 0.800 128 E CB -0.233 29.429 29.700 -0.063 0.000 0.746 128 E HN 0.540 nan 8.360 nan 0.000 0.452 129 A N 0.583 123.352 122.820 -0.085 0.000 2.014 129 A HA -0.080 4.240 4.320 -0.000 0.000 0.218 129 A C 2.124 179.692 177.584 -0.026 0.000 1.163 129 A CA 1.320 53.348 52.037 -0.015 0.000 0.652 129 A CB -0.222 18.813 19.000 0.058 0.000 0.808 129 A HN 0.353 nan 8.150 nan 0.000 0.449 130 S N -1.376 114.232 115.700 -0.152 0.000 2.605 130 S HA 0.206 4.676 4.470 -0.000 0.000 0.217 130 S C 0.571 175.150 174.600 -0.035 0.000 0.958 130 S CA 0.617 58.648 58.200 -0.282 0.000 0.919 130 S CB -0.489 62.218 63.200 -0.822 0.000 0.780 130 S HN 0.637 nan 8.310 nan 0.000 0.507 131 S N 1.118 116.811 115.700 -0.011 0.000 3.549 131 S HA -0.148 4.322 4.470 -0.000 0.000 0.366 131 S C 0.163 174.788 174.600 0.042 0.000 1.012 131 S CA 0.611 58.828 58.200 0.028 0.000 1.141 131 S CB -2.181 61.058 63.200 0.065 0.000 0.910 131 S HN 0.711 nan 8.310 nan 0.000 0.471 132 S N 1.042 116.744 115.700 0.003 0.000 2.545 132 S HA 0.288 4.758 4.470 -0.000 0.000 0.275 132 S C 1.171 175.784 174.600 0.021 0.000 1.299 132 S CA -0.775 57.444 58.200 0.030 0.000 1.048 132 S CB 1.024 64.215 63.200 -0.016 0.000 0.938 132 S HN 0.237 nan 8.310 nan 0.000 0.496 133 K N 1.455 121.885 120.400 0.050 0.000 2.367 133 K HA 0.158 4.478 4.320 -0.000 0.000 0.194 133 K C -0.079 176.537 176.600 0.028 0.000 1.027 133 K CA 0.443 56.752 56.287 0.037 0.000 1.075 133 K CB 0.582 33.113 32.500 0.052 0.000 0.845 133 K HN 0.525 nan 8.250 nan 0.000 0.529 134 T N 1.486 116.057 114.554 0.028 0.000 2.879 134 T HA 0.358 4.708 4.350 -0.000 0.000 0.290 134 T C -1.169 173.513 174.700 -0.029 0.000 0.993 134 T CA -0.660 61.441 62.100 0.002 0.000 0.975 134 T CB 1.811 70.685 68.868 0.010 0.000 0.981 134 T HN -0.090 nan 8.240 nan 0.000 0.439 135 L N 4.614 125.810 121.223 -0.046 0.000 2.305 135 L HA 0.721 5.061 4.340 -0.000 0.000 0.284 135 L C -0.992 175.838 176.870 -0.066 0.000 1.013 135 L CA -0.570 54.230 54.840 -0.066 0.000 0.819 135 L CB 1.159 43.173 42.059 -0.075 0.000 1.227 135 L HN 0.456 nan 8.230 nan 0.000 0.417 136 V N 6.087 125.955 119.914 -0.076 0.000 2.383 136 V HA 0.392 4.512 4.120 -0.000 0.000 0.275 136 V C -0.121 175.935 176.094 -0.064 0.000 1.036 136 V CA -0.634 61.623 62.300 -0.072 0.000 0.889 136 V CB 1.500 33.273 31.823 -0.084 0.000 0.985 136 V HN 0.536 nan 8.190 nan 0.000 0.459 137 V N 4.965 124.849 119.914 -0.050 0.000 2.318 137 V HA 0.577 4.697 4.120 -0.000 0.000 0.271 137 V C 0.577 176.663 176.094 -0.013 0.000 1.030 137 V CA -0.426 61.853 62.300 -0.035 0.000 0.844 137 V CB 1.259 33.065 31.823 -0.030 0.000 1.015 137 V HN 0.950 nan 8.190 nan 0.000 0.460 138 A N 4.006 126.829 122.820 0.005 0.000 2.260 138 A HA 0.739 5.059 4.320 -0.000 0.000 0.312 138 A C 0.135 177.827 177.584 0.181 0.000 1.321 138 A CA -0.156 51.918 52.037 0.062 0.000 0.928 138 A CB 0.983 20.014 19.000 0.051 0.000 1.158 138 A HN 0.715 nan 8.150 nan 0.000 0.542 139 T N 0.384 115.003 114.554 0.108 0.000 2.693 139 T HA 0.336 4.686 4.350 -0.000 0.000 0.278 139 T C 0.642 175.161 174.700 -0.301 0.000 0.994 139 T CA -0.109 62.056 62.100 0.108 0.000 1.033 139 T CB 0.881 69.787 68.868 0.063 0.000 1.342 139 T HN 0.669 nan 8.240 nan 0.000 0.538 140 N N 1.123 119.690 118.700 -0.221 0.000 2.313 140 N HA 0.128 4.868 4.740 -0.000 0.000 0.207 140 N C 0.144 175.515 175.510 -0.231 0.000 1.141 140 N CA -0.042 52.763 53.050 -0.408 0.000 0.830 140 N CB -0.437 37.999 38.487 -0.085 0.000 1.008 140 N HN 0.474 nan 8.380 nan 0.000 0.481 141 V N -3.871 115.952 119.914 -0.151 0.000 3.102 141 V HA 0.444 4.564 4.120 -0.000 0.000 0.312 141 V C 0.245 176.341 176.094 0.004 0.000 1.135 141 V CA -0.776 61.494 62.300 -0.050 0.000 1.022 141 V CB 1.893 33.722 31.823 0.010 0.000 1.056 141 V HN -0.265 nan 8.190 nan 0.000 0.436 142 D N 1.272 121.742 120.400 0.117 0.000 2.269 142 D HA 0.352 4.992 4.640 -0.000 0.000 0.208 142 D C 0.803 177.117 176.300 0.023 0.000 0.963 142 D CA 2.074 56.116 54.000 0.069 0.000 0.864 142 D CB 0.569 41.428 40.800 0.100 0.000 0.936 142 D HN 1.119 nan 8.370 nan 0.000 0.505 143 G N -1.319 107.529 108.800 0.079 0.000 2.348 143 G HA2 0.266 4.226 3.960 -0.000 0.000 0.296 143 G HA3 0.266 4.226 3.960 -0.000 0.000 0.296 143 G C -1.559 173.362 174.900 0.034 0.000 1.258 143 G CA -0.660 44.418 45.100 -0.037 0.000 0.868 143 G HN -0.085 nan 8.290 nan 0.000 0.488 144 V N 1.187 121.068 119.914 -0.055 0.000 2.455 144 V HA 0.446 4.566 4.120 -0.000 0.000 0.273 144 V C -0.434 175.624 176.094 -0.060 0.000 1.045 144 V CA -0.019 62.288 62.300 0.012 0.000 0.976 144 V CB 0.031 31.841 31.823 -0.022 0.000 0.993 144 V HN 0.520 nan 8.190 nan 0.000 0.475 145 Y N 2.007 122.301 120.300 -0.010 0.000 2.545 145 Y HA 0.265 4.815 4.550 -0.000 0.000 0.324 145 Y C 1.635 177.531 175.900 -0.007 0.000 1.220 145 Y CA -0.781 57.316 58.100 -0.004 0.000 1.290 145 Y CB 1.056 39.522 38.460 0.010 0.000 1.355 145 Y HN 0.644 nan 8.280 nan 0.000 0.516 146 E N 0.919 121.208 120.200 0.149 0.000 2.118 146 E HA -0.150 4.200 4.350 -0.000 0.000 0.195 146 E C -0.441 176.177 176.600 0.030 0.000 0.992 146 E CA 1.332 57.763 56.400 0.052 0.000 0.804 146 E CB 0.015 29.727 29.700 0.020 0.000 0.741 146 E HN 0.480 nan 8.360 nan 0.000 0.458 147 K N 0.031 120.469 120.400 0.064 0.000 2.430 147 K HA 0.197 4.517 4.320 -0.000 0.000 0.268 147 K C -1.048 175.662 176.600 0.183 0.000 1.043 147 K CA -0.973 55.345 56.287 0.052 0.000 0.899 147 K CB 0.904 33.272 32.500 -0.220 0.000 1.472 147 K HN -0.227 nan 8.250 nan 0.000 0.451 148 D N 2.970 123.533 120.400 0.271 0.000 2.389 148 D HA 0.015 4.655 4.640 -0.000 0.000 0.263 148 D C -1.469 174.880 176.300 0.082 0.000 1.255 148 D CA -1.605 52.490 54.000 0.159 0.000 0.914 148 D CB 0.839 41.711 40.800 0.120 0.000 1.116 148 D HN 0.162 nan 8.370 nan 0.000 0.502 149 P HA -0.067 nan 4.420 nan 0.000 0.229 149 P C 0.994 178.173 177.300 -0.202 0.000 1.160 149 P CA 0.403 63.327 63.100 -0.293 0.000 0.777 149 P CB 0.455 31.655 31.700 -0.834 0.000 0.814 150 R N -0.579 119.831 120.500 -0.150 0.000 2.193 150 R HA 0.146 4.486 4.340 -0.000 0.000 0.213 150 R C 2.227 178.438 176.300 -0.149 0.000 1.055 150 R CA 0.562 56.584 56.100 -0.129 0.000 0.995 150 R CB -0.678 29.566 30.300 -0.094 0.000 0.893 150 R HN 0.346 nan 8.270 nan 0.000 0.459 151 I N -0.664 119.782 120.570 -0.206 0.000 2.490 151 I HA -0.107 4.063 4.170 -0.000 0.000 0.234 151 I C 0.211 176.127 176.117 -0.336 0.000 1.066 151 I CA 0.475 61.548 61.300 -0.377 0.000 1.405 151 I CB -0.299 37.264 38.000 -0.728 0.000 1.191 151 I HN -0.124 nan 8.210 nan 0.000 0.433 152 Y N 2.186 122.452 120.300 -0.056 0.000 2.436 152 Y HA 0.436 4.986 4.550 0.000 0.000 0.343 152 Y C 0.658 176.525 175.900 -0.054 0.000 1.008 152 Y CA -1.031 57.043 58.100 -0.043 0.000 1.241 152 Y CB 0.004 38.448 38.460 -0.026 0.000 1.153 152 Y HN 0.090 nan 8.280 nan 0.000 0.521 153 A N 2.421 125.296 122.820 0.092 0.000 2.425 153 A HA 0.273 4.593 4.320 -0.000 0.000 0.242 153 A C 0.708 178.330 177.584 0.065 0.000 1.077 153 A CA -0.102 51.962 52.037 0.043 0.000 0.781 153 A CB -0.055 18.961 19.000 0.026 0.000 1.020 153 A HN 0.929 nan 8.150 nan 0.000 0.494 154 D N -1.414 119.012 120.400 0.045 0.000 3.077 154 D HA -0.146 4.494 4.640 -0.000 0.000 0.217 154 D C 0.065 176.410 176.300 0.076 0.000 1.162 154 D CA 1.339 55.371 54.000 0.054 0.000 0.943 154 D CB -1.933 38.893 40.800 0.043 0.000 1.122 154 D HN 0.479 nan 8.370 nan 0.000 0.413 155 V N 0.170 120.144 119.914 0.099 0.000 2.732 155 V HA 0.172 4.292 4.120 -0.000 0.000 0.297 155 V C 0.567 176.821 176.094 0.266 0.000 1.060 155 V CA -0.041 62.344 62.300 0.142 0.000 1.038 155 V CB 1.265 33.171 31.823 0.139 0.000 1.003 155 V HN -0.048 nan 8.190 nan 0.000 0.481 156 K N 5.282 125.801 120.400 0.198 0.000 2.156 156 K HA 0.444 4.764 4.320 -0.000 0.000 0.271 156 K C -0.550 176.011 176.600 -0.064 0.000 0.995 156 K CA -0.525 55.828 56.287 0.111 0.000 0.890 156 K CB 1.785 34.300 32.500 0.026 0.000 1.073 156 K HN 0.640 nan 8.250 nan 0.000 0.454 157 L N 4.141 125.123 121.223 -0.401 0.000 2.455 157 L HA 0.197 4.537 4.340 -0.000 0.000 0.272 157 L C -0.665 175.992 176.870 -0.354 0.000 1.174 157 L CA -0.009 54.340 54.840 -0.819 0.000 0.869 157 L CB 0.303 41.862 42.059 -0.833 0.000 1.130 157 L HN 0.541 nan 8.230 nan 0.000 0.474 158 I N 7.802 128.195 120.570 -0.294 0.000 2.307 158 I HA 0.233 4.403 4.170 -0.000 0.000 0.287 158 I C -1.435 174.588 176.117 -0.157 0.000 1.054 158 I CA -1.636 59.572 61.300 -0.152 0.000 1.218 158 I CB 0.993 38.937 38.000 -0.093 0.000 1.398 158 I HN 0.573 nan 8.210 nan 0.000 0.475 159 P HA -0.087 nan 4.420 nan 0.000 0.221 159 P C -0.037 177.011 177.300 -0.420 0.000 1.150 159 P CA 1.438 64.404 63.100 -0.223 0.000 0.800 159 P CB 0.271 31.922 31.700 -0.082 0.000 0.787 160 H N -0.624 118.415 119.070 -0.053 0.000 2.966 160 H HA 0.486 5.042 4.556 0.000 0.000 0.347 160 H C -0.091 175.216 175.328 -0.035 0.000 1.048 160 H CA -0.705 55.320 56.048 -0.038 0.000 1.295 160 H CB 2.179 31.923 29.762 -0.030 0.000 1.744 160 H HN -0.059 nan 8.280 nan 0.000 0.513 161 L N -0.428 120.835 121.223 0.066 0.000 2.630 161 L HA 0.751 5.091 4.340 -0.000 0.000 0.258 161 L C -0.231 176.653 176.870 0.023 0.000 1.072 161 L CA -1.065 53.793 54.840 0.031 0.000 0.885 161 L CB 2.184 44.244 42.059 0.001 0.000 1.502 161 L HN 0.575 nan 8.230 nan 0.000 0.406 162 T N -4.013 110.548 114.554 0.011 0.000 2.937 162 T HA 0.399 4.749 4.350 -0.000 0.000 0.283 162 T C 1.070 175.770 174.700 -0.001 0.000 1.012 162 T CA 0.136 62.240 62.100 0.007 0.000 0.997 162 T CB 1.384 70.255 68.868 0.005 0.000 1.136 162 T HN 0.916 nan 8.240 nan 0.000 0.551 163 T N -1.148 113.404 114.554 -0.003 0.000 2.867 163 T HA -0.136 4.214 4.350 -0.000 0.000 0.268 163 T C 1.789 176.485 174.700 -0.006 0.000 1.057 163 T CA 1.120 63.216 62.100 -0.006 0.000 1.136 163 T CB -0.585 68.278 68.868 -0.009 0.000 0.874 163 T HN 0.681 nan 8.240 nan 0.000 0.466 164 Q N 0.822 120.620 119.800 -0.004 0.000 2.119 164 Q HA -0.094 4.246 4.340 -0.000 0.000 0.201 164 Q C 2.087 178.085 176.000 -0.004 0.000 0.972 164 Q CA 1.399 57.200 55.803 -0.004 0.000 0.847 164 Q CB -0.185 28.551 28.738 -0.004 0.000 0.903 164 Q HN 0.554 nan 8.270 nan 0.000 0.433 165 D N 0.971 121.369 120.400 -0.003 0.000 2.104 165 D HA -0.168 4.472 4.640 -0.000 0.000 0.194 165 D C 1.891 178.189 176.300 -0.004 0.000 0.994 165 D CA 0.865 54.863 54.000 -0.004 0.000 0.830 165 D CB -0.222 40.577 40.800 -0.003 0.000 0.959 165 D HN 0.108 nan 8.370 nan 0.000 0.452 166 L N 1.048 122.268 121.223 -0.004 0.000 2.046 166 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 166 L C 2.360 179.229 176.870 -0.001 0.000 1.077 166 L CA 1.552 56.391 54.840 -0.003 0.000 0.747 166 L CB -0.340 41.715 42.059 -0.006 0.000 0.896 166 L HN -0.123 nan 8.230 nan 0.000 0.432 167 R N -0.368 120.130 120.500 -0.003 0.000 2.103 167 R HA -0.235 4.105 4.340 -0.000 0.000 0.242 167 R C 2.285 178.585 176.300 -0.001 0.000 1.142 167 R CA 2.084 58.182 56.100 -0.003 0.000 0.960 167 R CB -0.140 30.157 30.300 -0.004 0.000 0.858 167 R HN 0.368 nan 8.270 nan 0.000 0.439 168 K N 0.007 120.405 120.400 -0.002 0.000 2.057 168 K HA -0.067 4.253 4.320 -0.000 0.000 0.206 168 K C 2.087 178.685 176.600 -0.003 0.000 1.050 168 K CA 1.501 57.786 56.287 -0.004 0.000 0.935 168 K CB -0.103 32.394 32.500 -0.006 0.000 0.715 168 K HN 0.203 nan 8.250 nan 0.000 0.439 169 I N 0.907 121.476 120.570 -0.001 0.000 2.226 169 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 169 I C 1.777 177.901 176.117 0.013 0.000 1.100 169 I CA 1.317 62.619 61.300 0.004 0.000 1.374 169 I CB -0.066 37.940 38.000 0.010 0.000 1.057 169 I HN 0.119 nan 8.210 nan 0.000 0.413 170 L N -0.428 120.803 121.223 0.013 0.000 2.567 170 L HA 0.167 4.507 4.340 -0.000 0.000 0.225 170 L C 0.281 177.159 176.870 0.014 0.000 1.119 170 L CA -0.050 54.800 54.840 0.017 0.000 0.871 170 L CB -0.386 41.681 42.059 0.013 0.000 1.036 170 L HN 0.239 nan 8.230 nan 0.000 0.459 183 L N -0.372 120.856 121.223 0.009 0.000 3.497 183 L HA -0.321 4.019 4.340 -0.000 0.000 0.054 183 L C -0.020 176.844 176.870 -0.011 0.000 4.400 183 L CA 1.880 56.723 54.840 0.005 0.000 0.545 183 L CB -0.725 41.342 42.059 0.014 0.000 3.530 183 L HN 0.094 nan 8.230 nan 0.000 0.785 184 L N 0.665 121.880 121.223 -0.013 0.000 2.436 184 L HA 0.365 4.705 4.340 -0.000 0.000 0.268 184 L C -0.756 176.101 176.870 -0.021 0.000 0.974 184 L CA -0.873 53.953 54.840 -0.024 0.000 0.826 184 L CB 1.900 43.944 42.059 -0.025 0.000 1.291 184 L HN 0.314 nan 8.230 nan 0.000 0.406 185 D N 2.452 122.835 120.400 -0.029 0.000 2.466 185 D HA 0.348 4.988 4.640 -0.000 0.000 0.262 185 D C -2.228 174.058 176.300 -0.024 0.000 1.177 185 D CA -2.013 51.972 54.000 -0.024 0.000 1.035 185 D CB 0.684 41.467 40.800 -0.029 0.000 1.105 185 D HN 0.096 nan 8.370 nan 0.000 0.551 186 P HA -0.117 nan 4.420 nan 0.000 0.215 186 P C 1.633 178.920 177.300 -0.022 0.000 1.153 186 P CA 0.750 63.840 63.100 -0.018 0.000 0.853 186 P CB 0.058 31.750 31.700 -0.014 0.000 0.788 187 L N -0.223 120.984 121.223 -0.026 0.000 2.017 187 L HA -0.090 4.250 4.340 -0.000 0.000 0.208 187 L C 2.232 179.080 176.870 -0.036 0.000 1.073 187 L CA 2.090 56.913 54.840 -0.029 0.000 0.745 187 L CB -1.628 40.413 42.059 -0.030 0.000 0.894 187 L HN -0.114 nan 8.230 nan 0.000 0.432 188 A N -0.128 122.666 122.820 -0.044 0.000 1.892 188 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 188 A C 2.277 179.836 177.584 -0.041 0.000 1.188 188 A CA 2.408 54.414 52.037 -0.052 0.000 0.631 188 A CB -0.982 17.983 19.000 -0.058 0.000 0.822 188 A HN 0.545 nan 8.150 nan 0.000 0.447 189 I N -0.616 119.935 120.570 -0.032 0.000 2.252 189 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 189 I C 2.514 178.618 176.117 -0.023 0.000 1.102 189 I CA 1.755 63.040 61.300 -0.025 0.000 1.385 189 I CB -0.265 37.724 38.000 -0.019 0.000 1.064 189 I HN 0.400 nan 8.210 nan 0.000 0.414 190 K N 1.361 121.748 120.400 -0.022 0.000 2.063 190 K HA -0.210 4.110 4.320 -0.000 0.000 0.208 190 K C 2.151 178.738 176.600 -0.022 0.000 1.048 190 K CA 1.567 57.843 56.287 -0.019 0.000 0.928 190 K CB 0.054 32.544 32.500 -0.018 0.000 0.713 190 K HN 0.160 nan 8.250 nan 0.000 0.442 191 I N 1.610 122.164 120.570 -0.028 0.000 2.202 191 I HA -0.206 3.964 4.170 -0.000 0.000 0.242 191 I C 2.572 178.669 176.117 -0.032 0.000 1.091 191 I CA 1.167 62.447 61.300 -0.032 0.000 1.368 191 I CB -1.209 36.766 38.000 -0.043 0.000 1.058 191 I HN 0.198 nan 8.210 nan 0.000 0.410 192 V N -1.194 118.699 119.914 -0.035 0.000 2.626 192 V HA -0.156 3.964 4.120 -0.000 0.000 0.252 192 V C 2.110 178.191 176.094 -0.021 0.000 1.067 192 V CA 1.301 63.583 62.300 -0.031 0.000 1.081 192 V CB -0.893 30.910 31.823 -0.034 0.000 0.686 192 V HN 0.362 nan 8.190 nan 0.000 0.468 193 E N 1.536 121.725 120.200 -0.019 0.000 2.028 193 E HA -0.211 4.139 4.350 -0.000 0.000 0.191 193 E C 2.458 179.051 176.600 -0.012 0.000 0.988 193 E CA 1.735 58.127 56.400 -0.013 0.000 0.799 193 E CB -0.292 29.401 29.700 -0.012 0.000 0.755 193 E HN 0.795 nan 8.360 nan 0.000 0.447 194 R N 0.300 120.792 120.500 -0.013 0.000 2.148 194 R HA 0.029 4.369 4.340 -0.000 0.000 0.227 194 R C 1.572 177.866 176.300 -0.010 0.000 1.103 194 R CA 1.477 57.571 56.100 -0.011 0.000 0.983 194 R CB -0.064 30.229 30.300 -0.012 0.000 0.874 194 R HN -0.108 nan 8.270 nan 0.000 0.451 195 S N 0.216 115.908 115.700 -0.014 0.000 2.554 195 S HA 0.209 4.679 4.470 -0.000 0.000 0.226 195 S C -0.536 174.059 174.600 -0.009 0.000 0.980 195 S CA -0.457 57.735 58.200 -0.012 0.000 0.939 195 S CB 0.369 63.558 63.200 -0.018 0.000 0.832 195 S HN 0.294 nan 8.310 nan 0.000 0.486 196 K N 1.256 121.651 120.400 -0.008 0.000 3.257 196 K HA -0.168 4.152 4.320 -0.000 0.000 0.270 196 K C -0.831 175.767 176.600 -0.003 0.000 0.984 196 K CA 0.493 56.778 56.287 -0.004 0.000 0.739 196 K CB -1.759 30.742 32.500 0.001 0.000 1.351 196 K HN 0.436 nan 8.250 nan 0.000 0.463 197 I N 1.502 122.065 120.570 -0.011 0.000 2.331 197 I HA 0.160 4.330 4.170 -0.000 0.000 0.292 197 I C 0.799 176.909 176.117 -0.012 0.000 0.998 197 I CA -0.729 60.563 61.300 -0.013 0.000 1.267 197 I CB 1.071 39.054 38.000 -0.029 0.000 1.386 197 I HN 0.175 nan 8.210 nan 0.000 0.476 198 R N 6.103 126.601 120.500 -0.005 0.000 2.410 198 R HA 0.607 4.947 4.340 -0.000 0.000 0.288 198 R C -1.603 174.687 176.300 -0.018 0.000 1.051 198 R CA -0.373 55.724 56.100 -0.005 0.000 1.021 198 R CB 1.168 31.473 30.300 0.009 0.000 1.032 198 R HN 0.376 nan 8.270 nan 0.000 0.481 199 V N 5.684 125.584 119.914 -0.024 0.000 2.495 199 V HA 0.415 4.535 4.120 -0.000 0.000 0.298 199 V C -0.077 175.992 176.094 -0.042 0.000 1.031 199 V CA -0.751 61.527 62.300 -0.036 0.000 0.871 199 V CB 1.526 33.326 31.823 -0.037 0.000 0.988 199 V HN 0.725 nan 8.190 nan 0.000 0.432 200 I N 4.872 125.412 120.570 -0.050 0.000 2.362 200 I HA 0.426 4.596 4.170 -0.000 0.000 0.289 200 I C -0.494 175.589 176.117 -0.057 0.000 0.994 200 I CA -0.750 60.514 61.300 -0.060 0.000 1.158 200 I CB 1.926 39.889 38.000 -0.061 0.000 1.315 200 I HN 0.276 nan 8.210 nan 0.000 0.451 201 V N 7.705 127.583 119.914 -0.060 0.000 2.407 201 V HA 0.534 4.654 4.120 -0.000 0.000 0.278 201 V C 0.126 176.190 176.094 -0.050 0.000 1.037 201 V CA -0.372 61.901 62.300 -0.046 0.000 0.900 201 V CB 1.253 33.056 31.823 -0.034 0.000 0.983 201 V HN 0.807 nan 8.190 nan 0.000 0.459 202 M N 2.724 122.301 119.600 -0.038 0.000 2.622 202 M HA 0.630 5.110 4.480 -0.000 0.000 0.276 202 M C -0.912 175.360 176.300 -0.048 0.000 1.265 202 M CA -0.737 54.538 55.300 -0.041 0.000 0.850 202 M CB 2.073 34.650 32.600 -0.038 0.000 1.720 202 M HN 0.349 nan 8.290 nan 0.000 0.465 203 N N 1.200 119.858 118.700 -0.069 0.000 2.497 203 N HA 0.138 4.878 4.740 -0.000 0.000 0.271 203 N C 0.109 175.563 175.510 -0.093 0.000 1.142 203 N CA 0.006 52.963 53.050 -0.154 0.000 0.965 203 N CB 0.749 39.150 38.487 -0.144 0.000 1.077 203 N HN 0.844 nan 8.380 nan 0.000 0.462 204 Y N 3.150 123.472 120.300 0.036 0.000 2.403 204 Y HA 0.024 4.574 4.550 -0.000 0.000 0.291 204 Y C 1.870 177.816 175.900 0.076 0.000 1.143 204 Y CA 0.701 58.837 58.100 0.060 0.000 1.257 204 Y CB -0.458 38.084 38.460 0.136 0.000 0.984 204 Y HN 0.448 nan 8.280 nan 0.000 0.550 205 R N 1.024 121.617 120.500 0.155 0.000 2.211 205 R HA -0.100 4.240 4.340 -0.000 0.000 0.240 205 R C 1.265 177.609 176.300 0.073 0.000 1.144 205 R CA 1.634 57.804 56.100 0.117 0.000 0.992 205 R CB -0.215 30.092 30.300 0.012 0.000 0.869 205 R HN 0.416 nan 8.270 nan 0.000 0.462 206 K N 0.328 120.756 120.400 0.047 0.000 2.446 206 K HA 0.119 4.439 4.320 -0.000 0.000 0.203 206 K C 1.151 177.775 176.600 0.040 0.000 1.027 206 K CA -0.118 56.188 56.287 0.030 0.000 1.166 206 K CB 0.400 32.902 32.500 0.004 0.000 0.869 206 K HN 0.144 nan 8.250 nan 0.000 0.504 207 L N 1.942 123.208 121.223 0.073 0.000 2.131 207 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 207 L C 2.243 179.138 176.870 0.042 0.000 1.092 207 L CA 1.079 55.953 54.840 0.057 0.000 0.759 207 L CB -0.538 41.572 42.059 0.085 0.000 0.903 207 L HN 0.448 nan 8.230 nan 0.000 0.435 208 N N 1.133 119.863 118.700 0.050 0.000 2.192 208 N HA -0.263 4.477 4.740 -0.000 0.000 0.188 208 N C 1.176 176.703 175.510 0.028 0.000 1.013 208 N CA 1.345 54.419 53.050 0.039 0.000 0.863 208 N CB -0.389 38.121 38.487 0.038 0.000 0.990 208 N HN 0.409 nan 8.380 nan 0.000 0.430 209 R N -0.124 120.390 120.500 0.023 0.000 2.586 209 R HA 0.207 4.547 4.340 -0.000 0.000 0.306 209 R C 1.119 177.423 176.300 0.007 0.000 1.079 209 R CA -0.369 55.740 56.100 0.016 0.000 1.083 209 R CB -0.110 30.197 30.300 0.012 0.000 1.306 209 R HN 0.147 nan 8.270 nan 0.000 0.567 210 I N 1.238 121.810 120.570 0.003 0.000 2.264 210 I HA -0.282 3.888 4.170 -0.000 0.000 0.248 210 I C 1.740 177.842 176.117 -0.026 0.000 1.111 210 I CA 1.533 62.821 61.300 -0.020 0.000 1.382 210 I CB 0.071 38.050 38.000 -0.035 0.000 1.060 210 I HN 0.126 nan 8.210 nan 0.000 0.418 211 I N 0.613 121.183 120.570 -0.001 0.000 2.226 211 I HA -0.262 3.908 4.170 -0.000 0.000 0.245 211 I C 2.109 178.243 176.117 0.029 0.000 1.100 211 I CA 1.438 62.753 61.300 0.026 0.000 1.374 211 I CB -1.576 36.459 38.000 0.058 0.000 1.057 211 I HN 0.308 nan 8.210 nan 0.000 0.413 212 D N 0.810 121.223 120.400 0.021 0.000 2.144 212 D HA -0.136 4.504 4.640 -0.000 0.000 0.199 212 D C 2.346 178.651 176.300 0.010 0.000 0.984 212 D CA 1.098 55.109 54.000 0.019 0.000 0.834 212 D CB 0.028 40.838 40.800 0.016 0.000 0.955 212 D HN 0.329 nan 8.370 nan 0.000 0.465 213 I N 0.841 121.408 120.570 -0.004 0.000 2.226 213 I HA -0.247 3.923 4.170 -0.000 0.000 0.245 213 I C 2.416 178.524 176.117 -0.014 0.000 1.100 213 I CA 0.723 62.013 61.300 -0.017 0.000 1.374 213 I CB -0.110 37.871 38.000 -0.031 0.000 1.057 213 I HN -0.049 nan 8.210 nan 0.000 0.413 214 L N 0.172 121.387 121.223 -0.015 0.000 2.191 214 L HA -0.204 4.136 4.340 -0.000 0.000 0.212 214 L C 2.155 179.048 176.870 0.039 0.000 1.103 214 L CA 1.298 56.138 54.840 -0.000 0.000 0.769 214 L CB -0.453 41.597 42.059 -0.014 0.000 0.908 214 L HN 0.168 nan 8.230 nan 0.000 0.438 215 K N -0.186 120.239 120.400 0.041 0.000 2.418 215 K HA 0.111 4.431 4.320 -0.000 0.000 0.195 215 K C 1.173 177.798 176.600 0.042 0.000 1.035 215 K CA 0.620 56.936 56.287 0.048 0.000 1.003 215 K CB 0.195 32.723 32.500 0.046 0.000 0.793 215 K HN 0.333 nan 8.250 nan 0.000 0.494 216 G N 1.600 110.419 108.800 0.032 0.000 2.132 216 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.228 216 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.228 216 G C -0.009 174.910 174.900 0.031 0.000 1.000 216 G CA 0.071 45.193 45.100 0.036 0.000 0.693 216 G HN 0.429 nan 8.290 nan 0.000 0.515 217 E N -0.421 119.791 120.200 0.020 0.000 2.569 217 E HA 0.367 4.717 4.350 -0.000 0.000 0.205 217 E C 0.368 176.973 176.600 0.008 0.000 1.006 217 E CA 0.047 56.458 56.400 0.018 0.000 0.985 217 E CB 0.791 30.504 29.700 0.020 0.000 1.060 217 E HN 0.478 nan 8.360 nan 0.000 0.460 218 E N -0.303 119.896 120.200 -0.002 0.000 2.445 218 E HA 0.206 4.556 4.350 -0.000 0.000 0.279 218 E C -1.295 175.289 176.600 -0.027 0.000 1.018 218 E CA -0.801 55.593 56.400 -0.010 0.000 0.816 218 E CB 1.650 31.345 29.700 -0.008 0.000 1.356 218 E HN -0.148 nan 8.360 nan 0.000 0.462 219 V N 2.796 122.692 119.914 -0.030 0.000 2.485 219 V HA 0.474 4.594 4.120 -0.000 0.000 0.287 219 V C 0.088 176.143 176.094 -0.065 0.000 1.022 219 V CA 1.134 63.405 62.300 -0.049 0.000 1.067 219 V CB -0.290 31.511 31.823 -0.037 0.000 0.967 219 V HN 0.698 nan 8.190 nan 0.000 0.479 220 S N 3.602 119.242 115.700 -0.101 0.000 2.636 220 S HA 0.584 5.054 4.470 -0.000 0.000 0.266 220 S C -0.994 173.500 174.600 -0.177 0.000 1.147 220 S CA -0.872 57.258 58.200 -0.117 0.000 0.815 220 S CB 1.908 65.048 63.200 -0.100 0.000 1.119 220 S HN 0.494 nan 8.310 nan 0.000 0.470 221 S N 0.635 116.234 115.700 -0.169 0.000 2.478 221 S HA 0.627 5.097 4.470 -0.000 0.000 0.312 221 S C -0.695 173.794 174.600 -0.185 0.000 1.094 221 S CA -0.664 57.413 58.200 -0.206 0.000 1.081 221 S CB 0.608 63.715 63.200 -0.155 0.000 1.007 221 S HN 0.612 nan 8.310 nan 0.000 0.475 222 I N 3.592 124.011 120.570 -0.253 0.000 2.321 222 I HA 0.411 4.581 4.170 -0.000 0.000 0.291 222 I C -0.695 175.381 176.117 -0.068 0.000 0.998 222 I CA -0.479 60.735 61.300 -0.144 0.000 1.227 222 I CB 0.988 38.910 38.000 -0.129 0.000 1.368 222 I HN 0.465 nan 8.210 nan 0.000 0.466 223 I N 6.276 126.824 120.570 -0.037 0.000 2.330 223 I HA 0.251 4.421 4.170 -0.000 0.000 0.289 223 I C -0.086 176.031 176.117 -0.000 0.000 1.001 223 I CA -0.653 60.638 61.300 -0.016 0.000 1.193 223 I CB 0.967 38.953 38.000 -0.023 0.000 1.345 223 I HN 0.453 nan 8.210 nan 0.000 0.461 224 E N 8.068 128.276 120.200 0.014 0.000 2.249 224 E HA 0.328 4.678 4.350 -0.000 0.000 0.280 224 E C -2.400 174.203 176.600 0.006 0.000 1.016 224 E CA -2.038 54.371 56.400 0.016 0.000 0.830 224 E CB 1.044 30.759 29.700 0.025 0.000 1.081 224 E HN 0.265 nan 8.360 nan 0.000 0.395 225 P HA 0.074 nan 4.420 nan 0.000 0.281 225 P C -0.201 177.099 177.300 -0.001 0.000 1.252 225 P CA -0.195 62.903 63.100 -0.002 0.000 0.778 225 P CB 0.996 32.693 31.700 -0.004 0.000 0.895 226 V N 0.000 119.913 119.914 -0.002 0.000 2.409 226 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 226 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 226 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 226 V HN 0.000 nan 8.190 nan 0.000 0.556