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 3h4p_1_E DATA FIRST_RESID 13 DATA SEQUENCE ITVFSPEGRL YQVEYAREAV RRGTTAIGIA CKDGVVLAVD RRITSKLVKI DATA SEQUENCE RSIEKIFQID DHVAAATSGL VADARVLIDR ARLEAQIYRL TYGEEISIEM DATA SEQUENCE LAKKICDIKQ AYTQHGGVRP FGVSLLIAGI DKNEARLFET DPSGALIEYK DATA SEQUENCE ATAIGSGRPV VMELLEKEYR DDITLDEGLE LAITALTKAN EDIKPENVDV DATA SEQUENCE CIITVKDAQF KKIPVEEIKK LIEKVKKKLN EE 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 13 I HA 0.000 nan 4.170 nan 0.000 0.288 13 I C 0.000 176.123 176.117 0.010 0.000 1.063 13 I CA 0.000 61.299 61.300 -0.002 0.000 1.566 13 I CB 0.000 37.997 38.000 -0.005 0.000 1.214 14 T N 1.447 116.011 114.554 0.017 0.000 3.364 14 T HA 0.562 4.912 4.350 -0.000 0.000 0.190 14 T C 0.374 175.110 174.700 0.059 0.000 0.798 14 T CA 1.155 63.278 62.100 0.037 0.000 1.773 14 T CB 0.750 69.641 68.868 0.039 0.000 2.078 14 T HN 0.196 nan 8.240 nan 0.000 0.437 15 V N -1.284 118.672 119.914 0.070 0.000 3.298 15 V HA 0.731 4.851 4.120 -0.000 0.000 0.276 15 V C -1.940 174.230 176.094 0.127 0.000 1.699 15 V CA -1.459 60.883 62.300 0.069 0.000 1.039 15 V CB 1.800 33.705 31.823 0.136 0.000 1.243 15 V HN 0.502 nan 8.190 nan 0.000 0.472 16 F N 0.668 120.545 119.950 -0.123 0.000 2.693 16 F HA 0.784 5.311 4.527 -0.000 0.000 0.309 16 F C 0.034 175.714 175.800 -0.201 0.000 1.129 16 F CA 0.411 58.354 58.000 -0.096 0.000 0.948 16 F CB 2.103 41.059 39.000 -0.075 0.000 1.315 16 F HN 1.146 nan 8.300 nan 0.000 0.447 17 S N 2.867 118.471 115.700 -0.160 0.000 2.632 17 S HA 0.539 5.009 4.470 -0.000 0.000 0.271 17 S C -2.353 172.336 174.600 0.149 0.000 1.260 17 S CA -0.979 57.211 58.200 -0.017 0.000 1.010 17 S CB 1.556 64.737 63.200 -0.032 0.000 0.965 17 S HN 0.437 nan 8.310 nan 0.000 0.534 18 P HA 0.178 nan 4.420 nan 0.000 0.245 18 P C -0.836 176.526 177.300 0.104 0.000 1.212 18 P CA 0.505 63.661 63.100 0.093 0.000 0.774 18 P CB -0.254 31.496 31.700 0.084 0.000 0.999 19 E N -2.153 118.119 120.200 0.120 0.000 2.593 19 E HA 0.418 4.768 4.350 -0.000 0.000 0.363 19 E C 0.609 177.257 176.600 0.080 0.000 1.059 19 E CA -0.098 56.359 56.400 0.095 0.000 0.751 19 E CB -0.437 29.301 29.700 0.063 0.000 1.428 19 E HN 0.041 nan 8.360 nan 0.000 0.396 20 G N 1.549 110.420 108.800 0.118 0.000 3.079 20 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.214 20 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.214 20 G C 0.697 175.581 174.900 -0.027 0.000 1.335 20 G CA 0.109 45.251 45.100 0.070 0.000 0.822 20 G HN 0.494 nan 8.290 nan 0.000 0.545 21 R N -0.178 120.277 120.500 -0.074 0.000 2.811 21 R HA 0.807 5.147 4.340 -0.000 0.000 0.237 21 R C 0.055 176.152 176.300 -0.338 0.000 1.231 21 R CA 0.135 56.143 56.100 -0.153 0.000 1.070 21 R CB 0.184 30.422 30.300 -0.103 0.000 1.126 21 R HN 0.457 nan 8.270 nan 0.000 0.540 22 L N 0.649 121.706 121.223 -0.277 0.000 2.562 22 L HA 0.223 4.563 4.340 -0.000 0.000 0.266 22 L C -0.399 176.428 176.870 -0.073 0.000 0.949 22 L CA -0.815 53.826 54.840 -0.331 0.000 0.879 22 L CB 1.121 42.919 42.059 -0.434 0.000 1.278 22 L HN 0.523 nan 8.230 nan 0.000 0.404 23 Y N 1.810 122.005 120.300 -0.174 0.000 1.865 23 Y HA -0.296 4.254 4.550 -0.000 0.000 0.154 23 Y C 2.179 178.088 175.900 0.015 0.000 0.806 23 Y CA 1.722 59.795 58.100 -0.046 0.000 0.735 23 Y CB -0.312 38.212 38.460 0.106 0.000 0.788 23 Y HN 0.610 nan 8.280 nan 0.000 0.662 24 Q N -0.193 119.826 119.800 0.365 0.000 2.165 24 Q HA -0.238 4.102 4.340 -0.000 0.000 0.215 24 Q C 2.369 178.467 176.000 0.164 0.000 1.010 24 Q CA 2.174 58.162 55.803 0.308 0.000 0.896 24 Q CB -1.323 27.532 28.738 0.195 0.000 0.956 24 Q HN 0.486 nan 8.270 nan 0.000 0.413 25 V N 1.195 121.147 119.914 0.063 0.000 2.250 25 V HA -0.303 3.817 4.120 -0.000 0.000 0.250 25 V C 2.179 178.261 176.094 -0.019 0.000 1.060 25 V CA 2.452 64.757 62.300 0.008 0.000 1.030 25 V CB -0.580 31.221 31.823 -0.038 0.000 0.643 25 V HN 0.442 nan 8.190 nan 0.000 0.445 26 E N -1.479 118.657 120.200 -0.107 0.000 2.152 26 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 26 E C 2.152 178.673 176.600 -0.132 0.000 0.983 26 E CA 1.159 57.463 56.400 -0.159 0.000 0.818 26 E CB -0.192 29.351 29.700 -0.261 0.000 0.758 26 E HN 0.714 nan 8.360 nan 0.000 0.467 27 Y N 0.639 120.916 120.300 -0.038 0.000 2.207 27 Y HA -0.183 4.367 4.550 -0.000 0.000 0.287 27 Y C 2.353 178.248 175.900 -0.008 0.000 1.156 27 Y CA 1.119 59.198 58.100 -0.035 0.000 1.182 27 Y CB -0.537 37.896 38.460 -0.045 0.000 0.979 27 Y HN 0.054 nan 8.280 nan 0.000 0.521 28 A N 0.037 122.947 122.820 0.149 0.000 2.067 28 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 28 A C 2.231 179.861 177.584 0.077 0.000 1.156 28 A CA 0.754 52.856 52.037 0.108 0.000 0.683 28 A CB -0.399 18.663 19.000 0.102 0.000 0.808 28 A HN 0.397 nan 8.150 nan 0.000 0.455 29 R N 0.138 120.668 120.500 0.050 0.000 2.082 29 R HA -0.142 4.198 4.340 -0.000 0.000 0.234 29 R C 1.948 178.271 176.300 0.038 0.000 1.136 29 R CA 1.488 57.609 56.100 0.034 0.000 0.935 29 R CB -0.525 29.778 30.300 0.006 0.000 0.842 29 R HN 0.544 nan 8.270 nan 0.000 0.430 30 E N 0.917 121.141 120.200 0.039 0.000 2.108 30 E HA -0.295 4.055 4.350 -0.000 0.000 0.203 30 E C 2.128 178.754 176.600 0.042 0.000 1.022 30 E CA 1.571 57.995 56.400 0.040 0.000 0.823 30 E CB -0.353 29.384 29.700 0.061 0.000 0.744 30 E HN 0.414 nan 8.360 nan 0.000 0.456 31 A N 1.106 123.960 122.820 0.055 0.000 1.940 31 A HA -0.245 4.075 4.320 -0.000 0.000 0.221 31 A C 2.611 180.220 177.584 0.041 0.000 1.190 31 A CA 2.154 54.221 52.037 0.051 0.000 0.647 31 A CB -0.894 18.145 19.000 0.064 0.000 0.821 31 A HN 0.163 nan 8.150 nan 0.000 0.457 32 V N -0.379 119.560 119.914 0.042 0.000 2.239 32 V HA -0.206 3.914 4.120 -0.000 0.000 0.242 32 V C 2.556 178.662 176.094 0.021 0.000 1.038 32 V CA 2.029 64.349 62.300 0.033 0.000 1.002 32 V CB -0.714 31.131 31.823 0.037 0.000 0.641 32 V HN 0.671 nan 8.190 nan 0.000 0.449 33 R N -0.311 120.200 120.500 0.017 0.000 2.276 33 R HA -0.230 4.110 4.340 -0.000 0.000 0.243 33 R C 2.310 178.614 176.300 0.007 0.000 1.161 33 R CA 1.735 57.840 56.100 0.008 0.000 1.007 33 R CB -0.175 30.129 30.300 0.006 0.000 0.867 33 R HN 0.393 nan 8.270 nan 0.000 0.472 34 R N -0.423 120.084 120.500 0.013 0.000 2.140 34 R HA 0.053 4.393 4.340 -0.000 0.000 0.213 34 R C 0.963 177.268 176.300 0.008 0.000 1.059 34 R CA 0.601 56.708 56.100 0.011 0.000 1.000 34 R CB -0.077 30.233 30.300 0.016 0.000 0.910 34 R HN 0.219 nan 8.270 nan 0.000 0.455 35 G N 0.109 108.915 108.800 0.011 0.000 2.785 35 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.256 35 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.256 35 G C -0.179 174.720 174.900 -0.002 0.000 1.248 35 G CA 0.135 45.239 45.100 0.007 0.000 0.914 35 G HN 0.386 nan 8.290 nan 0.000 0.580 36 T N -2.703 111.847 114.554 -0.007 0.000 2.900 36 T HA 0.381 4.731 4.350 -0.000 0.000 0.307 36 T C 0.724 175.413 174.700 -0.019 0.000 1.065 36 T CA 0.436 62.527 62.100 -0.015 0.000 1.105 36 T CB 1.035 69.889 68.868 -0.022 0.000 0.979 36 T HN 0.783 nan 8.240 nan 0.000 0.544 37 T N 0.167 114.708 114.554 -0.023 0.000 2.874 37 T HA 0.608 4.958 4.350 -0.000 0.000 0.281 37 T C -0.449 174.230 174.700 -0.034 0.000 0.994 37 T CA -0.101 61.983 62.100 -0.027 0.000 1.015 37 T CB 0.326 69.178 68.868 -0.027 0.000 1.028 37 T HN 1.565 nan 8.240 nan 0.000 0.523 38 A N 2.898 125.695 122.820 -0.039 0.000 2.562 38 A HA 0.567 4.887 4.320 -0.000 0.000 0.305 38 A C -1.211 176.343 177.584 -0.050 0.000 1.059 38 A CA -0.739 51.272 52.037 -0.043 0.000 0.835 38 A CB 0.551 19.525 19.000 -0.044 0.000 1.299 38 A HN 0.825 nan 8.150 nan 0.000 0.392 39 I N 1.700 122.238 120.570 -0.052 0.000 2.493 39 I HA 0.670 4.840 4.170 -0.000 0.000 0.298 39 I C 0.778 176.860 176.117 -0.058 0.000 0.998 39 I CA -0.642 60.617 61.300 -0.067 0.000 1.137 39 I CB 2.422 40.383 38.000 -0.065 0.000 1.310 39 I HN 0.795 nan 8.210 nan 0.000 0.445 40 G N 6.305 115.062 108.800 -0.072 0.000 2.495 40 G HA2 0.817 4.777 3.960 -0.000 0.000 0.318 40 G HA3 0.817 4.777 3.960 -0.000 0.000 0.318 40 G C -1.031 173.823 174.900 -0.076 0.000 1.257 40 G CA -0.420 44.647 45.100 -0.054 0.000 0.962 40 G HN 0.465 nan 8.290 nan 0.000 0.483 41 I N 1.337 121.877 120.570 -0.050 0.000 2.569 41 I HA 0.504 4.674 4.170 -0.000 0.000 0.290 41 I C 0.590 176.698 176.117 -0.016 0.000 1.088 41 I CA -0.921 60.349 61.300 -0.049 0.000 1.047 41 I CB 2.140 40.142 38.000 0.003 0.000 1.237 41 I HN 0.641 nan 8.210 nan 0.000 0.421 42 A N 4.403 127.207 122.820 -0.026 0.000 2.710 42 A HA 0.871 5.191 4.320 -0.000 0.000 0.253 42 A C 0.374 178.026 177.584 0.112 0.000 1.658 42 A CA 0.493 52.539 52.037 0.015 0.000 0.851 42 A CB 0.449 19.437 19.000 -0.021 0.000 1.658 42 A HN 1.177 nan 8.150 nan 0.000 0.585 43 C N -4.165 115.202 119.300 0.111 0.000 2.829 43 C HA 0.484 4.944 4.460 -0.000 0.000 0.291 43 C C 0.449 175.475 174.990 0.059 0.000 4.227 43 C CA 0.309 59.394 59.018 0.112 0.000 1.197 43 C CB 0.245 28.028 27.740 0.072 0.000 4.434 43 C HN 1.002 nan 8.230 nan 0.000 0.363 44 K N -0.057 120.362 120.400 0.032 0.000 2.570 44 K HA 0.189 4.509 4.320 -0.000 0.000 0.201 44 K C -0.126 176.482 176.600 0.013 0.000 1.730 44 K CA 0.771 57.069 56.287 0.019 0.000 1.034 44 K CB 0.299 32.805 32.500 0.010 0.000 1.471 44 K HN 0.658 nan 8.250 nan 0.000 0.608 45 D N 0.053 120.461 120.400 0.013 0.000 2.398 45 D HA 0.251 4.891 4.640 -0.000 0.000 0.210 45 D C 0.804 177.111 176.300 0.012 0.000 1.094 45 D CA 0.767 54.772 54.000 0.009 0.000 0.839 45 D CB 1.573 42.375 40.800 0.003 0.000 0.963 45 D HN 0.383 nan 8.370 nan 0.000 0.506 46 G N -0.572 108.237 108.800 0.016 0.000 2.470 46 G HA2 0.306 4.266 3.960 -0.000 0.000 0.145 46 G HA3 0.306 4.266 3.960 -0.000 0.000 0.145 46 G C -1.799 173.111 174.900 0.016 0.000 1.223 46 G CA -0.014 45.096 45.100 0.017 0.000 1.058 46 G HN 0.430 nan 8.290 nan 0.000 0.469 47 V N -0.712 119.210 119.914 0.014 0.000 2.915 47 V HA 0.590 4.710 4.120 -0.000 0.000 0.282 47 V C -1.545 174.554 176.094 0.008 0.000 1.445 47 V CA -0.302 62.004 62.300 0.010 0.000 0.953 47 V CB 1.500 33.325 31.823 0.004 0.000 1.140 47 V HN 1.398 nan 8.190 nan 0.000 0.440 48 V N 6.876 126.791 119.914 0.001 0.000 2.789 48 V HA 0.707 4.827 4.120 -0.000 0.000 0.311 48 V C -0.770 175.320 176.094 -0.008 0.000 1.073 48 V CA -0.654 61.641 62.300 -0.008 0.000 0.921 48 V CB 1.780 33.590 31.823 -0.022 0.000 1.009 48 V HN 0.779 nan 8.190 nan 0.000 0.426 49 L N 2.676 123.896 121.223 -0.005 0.000 2.303 49 L HA 1.044 5.384 4.340 -0.000 0.000 0.266 49 L C 0.035 176.893 176.870 -0.020 0.000 1.011 49 L CA -0.262 54.573 54.840 -0.008 0.000 0.818 49 L CB 1.974 44.040 42.059 0.012 0.000 1.326 49 L HN 0.971 nan 8.230 nan 0.000 0.435 50 A N 0.912 123.715 122.820 -0.027 0.000 2.582 50 A HA 0.745 5.065 4.320 -0.000 0.000 0.297 50 A C -1.940 175.620 177.584 -0.040 0.000 1.059 50 A CA -0.516 51.501 52.037 -0.033 0.000 0.705 50 A CB 1.157 20.138 19.000 -0.032 0.000 1.279 50 A HN 0.380 nan 8.150 nan 0.000 0.404 51 V N 0.652 120.540 119.914 -0.044 0.000 2.962 51 V HA 0.634 4.754 4.120 -0.000 0.000 0.313 51 V C -0.956 175.113 176.094 -0.041 0.000 1.099 51 V CA -0.580 61.691 62.300 -0.048 0.000 0.971 51 V CB 2.214 33.998 31.823 -0.065 0.000 1.028 51 V HN 0.948 nan 8.190 nan 0.000 0.430 52 D N 2.368 122.746 120.400 -0.036 0.000 2.505 52 D HA 0.306 4.946 4.640 -0.000 0.000 0.242 52 D C 0.388 176.671 176.300 -0.028 0.000 1.136 52 D CA -0.471 53.511 54.000 -0.030 0.000 0.954 52 D CB 0.275 41.059 40.800 -0.026 0.000 1.002 52 D HN 0.443 nan 8.370 nan 0.000 0.512 53 R N 1.458 121.940 120.500 -0.030 0.000 2.756 53 R HA 0.180 4.520 4.340 -0.000 0.000 0.264 53 R C 0.733 177.021 176.300 -0.018 0.000 1.026 53 R CA 0.197 56.281 56.100 -0.026 0.000 1.121 53 R CB 0.681 30.965 30.300 -0.026 0.000 0.999 53 R HN 0.260 nan 8.270 nan 0.000 0.449 54 R N 2.413 122.905 120.500 -0.014 0.000 2.865 54 R HA 0.215 4.555 4.340 -0.000 0.000 0.370 54 R C -0.411 175.884 176.300 -0.008 0.000 1.168 54 R CA -0.240 55.854 56.100 -0.011 0.000 1.058 54 R CB 0.089 30.384 30.300 -0.009 0.000 1.419 54 R HN 0.540 nan 8.270 nan 0.000 0.580 55 I N 1.392 121.957 120.570 -0.008 0.000 2.769 55 I HA -0.119 4.051 4.170 -0.000 0.000 0.285 55 I C 1.679 177.794 176.117 -0.005 0.000 1.173 55 I CA 0.227 61.523 61.300 -0.006 0.000 1.389 55 I CB 0.515 38.512 38.000 -0.005 0.000 1.404 55 I HN 0.337 nan 8.210 nan 0.000 0.544 56 T N 1.529 116.081 114.554 -0.003 0.000 3.000 56 T HA -0.019 4.331 4.350 -0.000 0.000 0.233 56 T C 1.139 175.838 174.700 -0.002 0.000 1.036 56 T CA 0.436 62.534 62.100 -0.003 0.000 1.333 56 T CB -0.202 68.664 68.868 -0.002 0.000 1.048 56 T HN 0.552 nan 8.240 nan 0.000 0.425 57 S N 2.110 117.809 115.700 -0.001 0.000 2.542 57 S HA 0.027 4.497 4.470 -0.000 0.000 0.287 57 S C 0.219 174.819 174.600 -0.000 0.000 1.315 57 S CA -0.105 58.095 58.200 -0.000 0.000 1.037 57 S CB 0.146 63.347 63.200 0.001 0.000 0.822 57 S HN 0.689 nan 8.310 nan 0.000 0.513 58 K N 3.176 123.576 120.400 -0.000 0.000 2.699 58 K HA 0.374 4.694 4.320 -0.000 0.000 0.210 58 K C -0.019 176.581 176.600 0.001 0.000 1.076 58 K CA -0.038 56.249 56.287 -0.000 0.000 1.109 58 K CB 0.126 32.625 32.500 -0.001 0.000 0.862 58 K HN 0.333 nan 8.250 nan 0.000 0.470 59 L N 0.440 121.664 121.223 0.002 0.000 2.592 59 L HA 0.142 4.482 4.340 -0.000 0.000 0.227 59 L C -0.227 176.645 176.870 0.003 0.000 1.127 59 L CA 0.153 54.994 54.840 0.002 0.000 0.884 59 L CB 0.166 42.227 42.059 0.003 0.000 1.065 59 L HN 0.040 nan 8.230 nan 0.000 0.457 60 V N -0.805 119.111 119.914 0.003 0.000 2.313 60 V HA 0.266 4.386 4.120 -0.000 0.000 0.278 60 V C 0.571 176.668 176.094 0.005 0.000 1.017 60 V CA -1.467 60.836 62.300 0.005 0.000 0.823 60 V CB 0.847 32.673 31.823 0.005 0.000 1.010 60 V HN 0.125 nan 8.190 nan 0.000 0.443 61 K N 3.134 123.537 120.400 0.006 0.000 2.511 61 K HA 0.037 4.357 4.320 -0.000 0.000 0.277 61 K C 0.955 177.559 176.600 0.007 0.000 1.025 61 K CA 0.210 56.501 56.287 0.007 0.000 1.112 61 K CB 0.375 32.880 32.500 0.009 0.000 0.859 61 K HN 0.686 nan 8.250 nan 0.000 0.485 62 I N 4.229 124.802 120.570 0.005 0.000 2.756 62 I HA -0.213 3.957 4.170 -0.000 0.000 0.262 62 I C 1.783 177.903 176.117 0.005 0.000 1.225 62 I CA 0.324 61.625 61.300 0.002 0.000 1.472 62 I CB -0.202 37.797 38.000 -0.001 0.000 1.094 62 I HN 0.526 nan 8.210 nan 0.000 0.454 63 R N 0.803 121.310 120.500 0.011 0.000 2.152 63 R HA -0.104 4.236 4.340 -0.000 0.000 0.232 63 R C 2.448 178.763 176.300 0.025 0.000 1.117 63 R CA 1.576 57.687 56.100 0.018 0.000 0.981 63 R CB -1.412 28.900 30.300 0.021 0.000 0.870 63 R HN 0.508 nan 8.270 nan 0.000 0.451 64 S N 0.885 116.598 115.700 0.023 0.000 2.377 64 S HA -0.015 4.455 4.470 -0.000 0.000 0.223 64 S C 1.384 176.003 174.600 0.033 0.000 1.030 64 S CA 0.017 58.236 58.200 0.032 0.000 0.970 64 S CB -0.455 62.760 63.200 0.026 0.000 0.830 64 S HN 0.347 nan 8.310 nan 0.000 0.473 65 I N 2.708 123.286 120.570 0.014 0.000 2.992 65 I HA 0.040 4.210 4.170 -0.000 0.000 0.309 65 I C -0.236 175.867 176.117 -0.023 0.000 1.170 65 I CA 0.268 61.568 61.300 0.001 0.000 1.862 65 I CB -0.385 37.609 38.000 -0.010 0.000 1.579 65 I HN 0.293 nan 8.210 nan 0.000 0.885 66 E N 5.852 126.051 120.200 -0.002 0.000 2.129 66 E HA 0.036 4.386 4.350 -0.000 0.000 0.283 66 E C 0.314 176.722 176.600 -0.320 0.000 1.080 66 E CA -0.254 56.095 56.400 -0.085 0.000 0.867 66 E CB 1.019 30.831 29.700 0.186 0.000 1.056 66 E HN 0.443 nan 8.360 nan 0.000 0.404 67 K N 2.617 122.783 120.400 -0.389 0.000 2.425 67 K HA 0.183 4.503 4.320 -0.000 0.000 0.201 67 K C -0.104 176.201 176.600 -0.491 0.000 1.128 67 K CA 0.204 56.275 56.287 -0.359 0.000 1.000 67 K CB 0.725 33.119 32.500 -0.177 0.000 0.961 67 K HN 0.459 nan 8.250 nan 0.000 0.555 68 I N -0.780 119.444 120.570 -0.578 0.000 2.499 68 I HA 0.499 4.669 4.170 -0.000 0.000 0.288 68 I C -1.178 174.684 176.117 -0.425 0.000 1.048 68 I CA -0.842 60.214 61.300 -0.407 0.000 1.062 68 I CB 0.991 38.920 38.000 -0.119 0.000 1.238 68 I HN -0.270 nan 8.210 nan 0.000 0.426 69 F N 3.183 123.128 119.950 -0.008 0.000 2.520 69 F HA 0.525 5.052 4.527 0.000 0.000 0.322 69 F C 0.639 176.359 175.800 -0.134 0.000 1.103 69 F CA -0.721 57.244 58.000 -0.057 0.000 0.926 69 F CB 1.838 40.802 39.000 -0.061 0.000 1.154 69 F HN 0.575 nan 8.300 nan 0.000 0.453 70 Q N 2.047 121.834 119.800 -0.022 0.000 2.299 70 Q HA 0.373 4.713 4.340 -0.000 0.000 0.246 70 Q C -0.094 175.817 176.000 -0.149 0.000 0.935 70 Q CA -0.044 55.583 55.803 -0.292 0.000 0.887 70 Q CB 0.868 29.281 28.738 -0.542 0.000 1.223 70 Q HN 0.610 nan 8.270 nan 0.000 0.439 71 I N 0.817 121.288 120.570 -0.165 0.000 4.607 71 I HA 0.320 4.490 4.170 -0.000 0.000 0.324 71 I C -0.099 175.965 176.117 -0.089 0.000 1.279 71 I CA 0.430 61.667 61.300 -0.105 0.000 1.286 71 I CB 0.289 38.236 38.000 -0.087 0.000 1.265 71 I HN 0.570 nan 8.210 nan 0.000 0.446 72 D N -0.132 120.201 120.400 -0.112 0.000 2.692 72 D HA 0.154 4.794 4.640 -0.000 0.000 0.290 72 D C -0.401 175.924 176.300 0.043 0.000 1.281 72 D CA -0.279 53.728 54.000 0.012 0.000 0.804 72 D CB 1.528 42.408 40.800 0.134 0.000 1.331 72 D HN -0.222 nan 8.370 nan 0.000 0.432 73 D N -0.964 119.550 120.400 0.189 0.000 2.354 73 D HA -0.148 4.492 4.640 -0.000 0.000 0.216 73 D C 1.169 177.602 176.300 0.221 0.000 0.970 73 D CA 1.320 55.414 54.000 0.157 0.000 0.905 73 D CB 0.112 40.990 40.800 0.131 0.000 0.903 73 D HN 0.371 nan 8.370 nan 0.000 0.508 74 H N -2.711 116.374 119.070 0.023 0.000 3.540 74 H HA 0.351 4.907 4.556 -0.000 0.000 0.259 74 H C -0.505 174.853 175.328 0.050 0.000 1.197 74 H CA -0.054 56.024 56.048 0.051 0.000 1.136 74 H CB -0.016 29.770 29.762 0.040 0.000 1.605 74 H HN -0.086 nan 8.280 nan 0.000 0.657 75 V N 1.328 120.967 119.914 -0.459 0.000 2.711 75 V HA 0.722 4.842 4.120 -0.000 0.000 0.304 75 V C -0.490 175.478 176.094 -0.210 0.000 1.097 75 V CA -0.237 61.844 62.300 -0.364 0.000 0.906 75 V CB 1.444 32.936 31.823 -0.553 0.000 1.015 75 V HN 0.730 nan 8.190 nan 0.000 0.427 76 A N 3.674 126.438 122.820 -0.094 0.000 2.435 76 A HA 1.093 5.413 4.320 -0.000 0.000 0.296 76 A C -0.537 177.050 177.584 0.006 0.000 1.147 76 A CA -0.198 51.796 52.037 -0.072 0.000 0.775 76 A CB 2.139 21.084 19.000 -0.091 0.000 1.340 76 A HN 1.743 nan 8.150 nan 0.000 0.427 77 A N -0.697 122.143 122.820 0.033 0.000 2.539 77 A HA 0.869 5.189 4.320 -0.000 0.000 0.296 77 A C -0.472 177.131 177.584 0.032 0.000 1.073 77 A CA 0.041 52.108 52.037 0.050 0.000 0.700 77 A CB 1.351 20.386 19.000 0.059 0.000 1.296 77 A HN 2.417 nan 8.150 nan 0.000 0.405 78 A N 0.863 123.687 122.820 0.007 0.000 2.342 78 A HA 0.827 5.147 4.320 -0.000 0.000 0.323 78 A C 0.315 177.873 177.584 -0.043 0.000 1.125 78 A CA 0.118 52.122 52.037 -0.055 0.000 0.785 78 A CB 0.637 19.610 19.000 -0.045 0.000 1.221 78 A HN 1.699 nan 8.150 nan 0.000 0.463 79 T N -0.972 113.524 114.554 -0.097 0.000 2.881 79 T HA 0.746 5.096 4.350 -0.000 0.000 0.278 79 T C 0.087 174.766 174.700 -0.035 0.000 0.982 79 T CA -0.246 61.828 62.100 -0.043 0.000 0.989 79 T CB 1.422 70.271 68.868 -0.032 0.000 1.058 79 T HN 1.744 nan 8.240 nan 0.000 0.529 80 S N -0.171 115.526 115.700 -0.005 0.000 2.288 80 S HA 0.566 5.036 4.470 -0.000 0.000 0.258 80 S C -0.210 174.400 174.600 0.018 0.000 0.919 80 S CA 0.200 58.399 58.200 -0.001 0.000 1.010 80 S CB -0.010 63.188 63.200 -0.004 0.000 1.231 80 S HN 1.890 nan 8.310 nan 0.000 0.403 81 G N 3.154 111.966 108.800 0.019 0.000 2.480 81 G HA2 0.192 4.152 3.960 -0.000 0.000 0.109 81 G HA3 0.192 4.152 3.960 -0.000 0.000 0.109 81 G C -1.620 173.299 174.900 0.032 0.000 1.172 81 G CA -0.160 44.959 45.100 0.033 0.000 1.091 81 G HN 1.356 nan 8.290 nan 0.000 0.464 82 L N 0.780 122.029 121.223 0.043 0.000 2.312 82 L HA 0.697 5.037 4.340 -0.000 0.000 0.281 82 L C 1.263 178.156 176.870 0.038 0.000 1.070 82 L CA -0.667 54.197 54.840 0.039 0.000 0.805 82 L CB 0.603 42.690 42.059 0.047 0.000 1.174 82 L HN 0.343 nan 8.230 nan 0.000 0.434 83 V N 2.772 122.708 119.914 0.037 0.000 3.573 83 V HA -0.053 4.067 4.120 -0.000 0.000 0.270 83 V C 2.376 178.492 176.094 0.037 0.000 1.221 83 V CA 1.340 63.670 62.300 0.050 0.000 1.163 83 V CB 0.113 31.971 31.823 0.058 0.000 0.847 83 V HN 1.042 nan 8.190 nan 0.000 0.468 84 A N 0.685 123.522 122.820 0.028 0.000 1.841 84 A HA -0.207 4.113 4.320 -0.000 0.000 0.216 84 A C 1.670 179.247 177.584 -0.011 0.000 1.199 84 A CA 2.150 54.197 52.037 0.017 0.000 0.621 84 A CB -0.413 18.606 19.000 0.033 0.000 0.835 84 A HN 0.555 nan 8.150 nan 0.000 0.445 85 D N -0.527 119.865 120.400 -0.013 0.000 2.358 85 D HA 0.445 5.085 4.640 -0.000 0.000 0.224 85 D C 1.380 177.611 176.300 -0.115 0.000 1.123 85 D CA 0.689 54.628 54.000 -0.101 0.000 0.833 85 D CB 0.100 40.877 40.800 -0.039 0.000 0.946 85 D HN 0.414 nan 8.370 nan 0.000 0.505 86 A N 1.189 123.995 122.820 -0.022 0.000 1.838 86 A HA -0.091 4.229 4.320 -0.000 0.000 0.215 86 A C 2.098 179.686 177.584 0.006 0.000 1.273 86 A CA 0.646 52.714 52.037 0.051 0.000 0.602 86 A CB -0.250 18.842 19.000 0.153 0.000 0.934 86 A HN 0.032 nan 8.150 nan 0.000 0.461 87 R N -0.305 120.193 120.500 -0.003 0.000 2.171 87 R HA -0.233 4.107 4.340 -0.000 0.000 0.232 87 R C 2.094 178.258 176.300 -0.226 0.000 1.116 87 R CA 2.629 58.617 56.100 -0.186 0.000 0.901 87 R CB -1.464 28.751 30.300 -0.142 0.000 0.850 87 R HN 0.582 nan 8.270 nan 0.000 0.431 88 V N -0.360 119.442 119.914 -0.188 0.000 2.357 88 V HA -0.277 3.843 4.120 -0.000 0.000 0.257 88 V C 2.145 178.075 176.094 -0.274 0.000 1.082 88 V CA 2.113 64.287 62.300 -0.210 0.000 1.078 88 V CB -0.830 30.876 31.823 -0.195 0.000 0.663 88 V HN 0.206 nan 8.190 nan 0.000 0.455 89 L N -0.006 121.019 121.223 -0.329 0.000 2.376 89 L HA 0.096 4.436 4.340 -0.000 0.000 0.219 89 L C 2.156 178.902 176.870 -0.207 0.000 1.133 89 L CA 1.961 56.599 54.840 -0.336 0.000 0.816 89 L CB -0.424 41.402 42.059 -0.388 0.000 0.933 89 L HN 0.671 nan 8.230 nan 0.000 0.449 90 I N -3.782 116.662 120.570 -0.210 0.000 2.512 90 I HA 0.059 4.229 4.170 -0.000 0.000 0.247 90 I C 1.074 177.060 176.117 -0.219 0.000 1.094 90 I CA 0.898 62.072 61.300 -0.209 0.000 1.427 90 I CB -0.643 37.201 38.000 -0.260 0.000 1.149 90 I HN -0.126 nan 8.210 nan 0.000 0.438 91 D N 1.142 121.388 120.400 -0.257 0.000 2.413 91 D HA -0.052 4.588 4.640 -0.000 0.000 0.262 91 D C 1.524 177.745 176.300 -0.132 0.000 1.254 91 D CA 0.564 54.452 54.000 -0.188 0.000 0.942 91 D CB -0.114 40.577 40.800 -0.182 0.000 0.937 91 D HN 0.470 nan 8.370 nan 0.000 0.508 92 R N -0.637 119.787 120.500 -0.126 0.000 2.725 92 R HA 0.286 4.626 4.340 -0.000 0.000 0.207 92 R C 1.379 177.635 176.300 -0.073 0.000 0.924 92 R CA 0.743 56.786 56.100 -0.095 0.000 1.098 92 R CB -0.277 29.952 30.300 -0.119 0.000 1.602 92 R HN -0.082 nan 8.270 nan 0.000 0.615 93 A N 1.053 123.822 122.820 -0.084 0.000 1.903 93 A HA 0.140 4.460 4.320 -0.000 0.000 0.213 93 A C 1.843 179.397 177.584 -0.050 0.000 1.185 93 A CA 0.829 52.830 52.037 -0.059 0.000 0.628 93 A CB -0.331 18.633 19.000 -0.060 0.000 0.830 93 A HN 0.266 nan 8.150 nan 0.000 0.446 94 R N -1.160 119.298 120.500 -0.070 0.000 2.261 94 R HA -0.107 4.233 4.340 -0.000 0.000 0.236 94 R C 1.675 177.953 176.300 -0.036 0.000 1.141 94 R CA 1.176 57.239 56.100 -0.062 0.000 1.001 94 R CB -0.299 29.944 30.300 -0.095 0.000 0.866 94 R HN 0.452 nan 8.270 nan 0.000 0.468 95 L N -0.166 121.035 121.223 -0.036 0.000 2.189 95 L HA 0.021 4.361 4.340 -0.000 0.000 0.199 95 L C 1.900 178.776 176.870 0.010 0.000 1.074 95 L CA 1.374 56.204 54.840 -0.017 0.000 0.783 95 L CB -0.091 41.952 42.059 -0.028 0.000 0.955 95 L HN -0.133 nan 8.230 nan 0.000 0.460 96 E N -0.412 119.792 120.200 0.007 0.000 2.401 96 E HA -0.098 4.252 4.350 -0.000 0.000 0.199 96 E C 1.881 178.522 176.600 0.067 0.000 1.023 96 E CA 0.944 57.364 56.400 0.035 0.000 0.859 96 E CB 0.026 29.737 29.700 0.019 0.000 0.780 96 E HN 0.501 nan 8.360 nan 0.000 0.523 97 A N -0.300 122.549 122.820 0.048 0.000 1.911 97 A HA -0.048 4.272 4.320 -0.000 0.000 0.212 97 A C 1.924 179.586 177.584 0.131 0.000 1.189 97 A CA 0.674 52.750 52.037 0.066 0.000 0.639 97 A CB -0.042 18.972 19.000 0.024 0.000 0.839 97 A HN 0.117 nan 8.150 nan 0.000 0.449 98 Q N -0.355 119.502 119.800 0.096 0.000 2.250 98 Q HA 0.151 4.491 4.340 -0.000 0.000 0.200 98 Q C 2.043 178.104 176.000 0.101 0.000 0.941 98 Q CA 0.494 56.355 55.803 0.096 0.000 0.872 98 Q CB -0.306 28.463 28.738 0.051 0.000 0.965 98 Q HN 0.708 nan 8.270 nan 0.000 0.480 99 I N 0.480 121.102 120.570 0.088 0.000 2.087 99 I HA -0.391 3.779 4.170 -0.000 0.000 0.240 99 I C 2.351 178.532 176.117 0.107 0.000 1.054 99 I CA 1.973 63.316 61.300 0.072 0.000 1.311 99 I CB -0.435 37.606 38.000 0.069 0.000 1.024 99 I HN 0.178 nan 8.210 nan 0.000 0.402 100 Y N 1.462 121.801 120.300 0.065 0.000 2.097 100 Y HA -0.316 4.234 4.550 0.000 0.000 0.282 100 Y C 2.797 178.802 175.900 0.175 0.000 1.152 100 Y CA 1.869 60.057 58.100 0.146 0.000 1.136 100 Y CB -0.301 38.254 38.460 0.159 0.000 0.975 100 Y HN -0.016 nan 8.280 nan 0.000 0.498 101 R N 0.514 121.261 120.500 0.413 0.000 2.261 101 R HA -0.200 4.140 4.340 -0.000 0.000 0.236 101 R C 2.110 178.460 176.300 0.083 0.000 1.141 101 R CA 1.553 57.803 56.100 0.250 0.000 1.001 101 R CB -0.429 29.984 30.300 0.189 0.000 0.866 101 R HN 0.630 nan 8.270 nan 0.000 0.468 102 L N -0.194 121.046 121.223 0.030 0.000 2.298 102 L HA 0.057 4.397 4.340 -0.000 0.000 0.209 102 L C 0.799 177.602 176.870 -0.112 0.000 1.084 102 L CA 1.161 55.984 54.840 -0.027 0.000 0.816 102 L CB 0.354 42.402 42.059 -0.018 0.000 0.967 102 L HN 0.162 nan 8.230 nan 0.000 0.460 103 T N -3.387 111.028 114.554 -0.232 0.000 3.258 103 T HA 0.245 4.595 4.350 -0.000 0.000 0.263 103 T C 0.012 174.239 174.700 -0.787 0.000 0.983 103 T CA -0.289 61.548 62.100 -0.438 0.000 0.907 103 T CB 0.066 68.638 68.868 -0.493 0.000 1.096 103 T HN 0.335 nan 8.240 nan 0.000 0.556 104 Y N -0.182 119.986 120.300 -0.219 0.000 3.004 104 Y HA 0.437 4.987 4.550 0.000 0.000 0.236 104 Y C 1.923 177.751 175.900 -0.119 0.000 1.097 104 Y CA -0.049 57.916 58.100 -0.226 0.000 1.351 104 Y CB -0.102 38.086 38.460 -0.453 0.000 1.406 104 Y HN 0.306 nan 8.280 nan 0.000 0.460 105 G N 0.560 109.414 108.800 0.091 0.000 2.195 105 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.224 105 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.224 105 G C -0.082 174.873 174.900 0.092 0.000 0.990 105 G CA 0.011 45.153 45.100 0.071 0.000 0.639 105 G HN 0.273 nan 8.290 nan 0.000 0.514 106 E N 1.390 121.678 120.200 0.146 0.000 2.167 106 E HA 0.324 4.674 4.350 -0.000 0.000 0.284 106 E C -0.018 176.734 176.600 0.253 0.000 1.016 106 E CA -0.499 56.009 56.400 0.179 0.000 0.817 106 E CB 0.773 30.596 29.700 0.205 0.000 1.080 106 E HN 0.465 nan 8.360 nan 0.000 0.397 107 E N 2.631 122.869 120.200 0.064 0.000 2.905 107 E HA -0.138 4.212 4.350 -0.000 0.000 0.240 107 E C 0.238 176.869 176.600 0.053 0.000 0.990 107 E CA 0.231 56.593 56.400 -0.062 0.000 0.954 107 E CB 0.162 29.591 29.700 -0.452 0.000 0.908 107 E HN 0.449 nan 8.360 nan 0.000 0.532 108 I N 3.101 123.717 120.570 0.077 0.000 2.821 108 I HA -0.109 4.061 4.170 -0.000 0.000 0.294 108 I C 0.542 176.542 176.117 -0.194 0.000 1.210 108 I CA 0.356 61.423 61.300 -0.390 0.000 1.430 108 I CB 0.538 38.253 38.000 -0.476 0.000 1.356 108 I HN 0.354 nan 8.210 nan 0.000 0.563 109 S N 5.714 121.236 115.700 -0.297 0.000 2.554 109 S HA 0.011 4.481 4.470 -0.000 0.000 0.290 109 S C 1.242 175.795 174.600 -0.079 0.000 1.309 109 S CA -0.077 58.058 58.200 -0.109 0.000 1.047 109 S CB 0.334 63.464 63.200 -0.116 0.000 0.828 109 S HN 0.601 nan 8.310 nan 0.000 0.509 110 I N 3.183 123.768 120.570 0.026 0.000 2.233 110 I HA -0.082 4.088 4.170 -0.000 0.000 0.243 110 I C 2.518 178.644 176.117 0.015 0.000 1.093 110 I CA 1.060 62.394 61.300 0.056 0.000 1.380 110 I CB -0.500 37.611 38.000 0.185 0.000 1.067 110 I HN 0.769 nan 8.210 nan 0.000 0.413 111 E N 1.026 121.252 120.200 0.045 0.000 2.130 111 E HA -0.256 4.094 4.350 -0.000 0.000 0.196 111 E C 2.301 178.752 176.600 -0.249 0.000 0.998 111 E CA 1.508 57.787 56.400 -0.201 0.000 0.806 111 E CB 0.136 29.823 29.700 -0.023 0.000 0.738 111 E HN 0.267 nan 8.360 nan 0.000 0.459 112 M N 0.231 119.735 119.600 -0.160 0.000 2.064 112 M HA -0.121 4.359 4.480 -0.000 0.000 0.260 112 M C 2.421 178.624 176.300 -0.161 0.000 1.073 112 M CA 0.931 56.137 55.300 -0.158 0.000 1.124 112 M CB -1.400 31.087 32.600 -0.188 0.000 1.326 112 M HN 0.246 nan 8.290 nan 0.000 0.410 113 L N 0.889 122.011 121.223 -0.169 0.000 1.997 113 L HA -0.212 4.128 4.340 -0.000 0.000 0.216 113 L C 2.451 179.248 176.870 -0.120 0.000 1.074 113 L CA 2.619 57.382 54.840 -0.128 0.000 0.763 113 L CB -1.296 40.699 42.059 -0.108 0.000 0.890 113 L HN 0.293 nan 8.230 nan 0.000 0.434 114 A N -0.573 122.145 122.820 -0.170 0.000 1.849 114 A HA -0.311 4.008 4.320 -0.000 0.000 0.217 114 A C 2.311 179.782 177.584 -0.188 0.000 1.202 114 A CA 2.341 54.249 52.037 -0.214 0.000 0.629 114 A CB -0.863 17.849 19.000 -0.480 0.000 0.834 114 A HN 0.535 nan 8.150 nan 0.000 0.447 115 K N -0.995 119.269 120.400 -0.226 0.000 2.589 115 K HA -0.173 4.147 4.320 -0.000 0.000 0.195 115 K C 1.751 178.301 176.600 -0.082 0.000 1.042 115 K CA 1.360 57.556 56.287 -0.152 0.000 0.940 115 K CB -0.036 32.378 32.500 -0.143 0.000 0.776 115 K HN 0.367 nan 8.250 nan 0.000 0.487 116 K N 1.378 121.735 120.400 -0.072 0.000 2.107 116 K HA -0.003 4.317 4.320 -0.000 0.000 0.211 116 K C 1.766 178.354 176.600 -0.019 0.000 1.024 116 K CA 0.544 56.813 56.287 -0.031 0.000 0.953 116 K CB -0.246 32.242 32.500 -0.020 0.000 0.831 116 K HN 0.028 nan 8.250 nan 0.000 0.454 117 I N 0.310 120.865 120.570 -0.025 0.000 2.700 117 I HA -0.186 3.984 4.170 -0.000 0.000 0.261 117 I C 1.775 177.903 176.117 0.018 0.000 1.219 117 I CA 1.389 62.685 61.300 -0.007 0.000 1.463 117 I CB -1.652 36.335 38.000 -0.022 0.000 1.092 117 I HN 0.232 nan 8.210 nan 0.000 0.452 118 C N 1.474 120.770 119.300 -0.006 0.000 2.533 118 C HA 0.017 4.477 4.460 -0.000 0.000 0.272 118 C C 2.241 177.236 174.990 0.007 0.000 1.371 118 C CA 0.552 59.572 59.018 0.004 0.000 1.758 118 C CB -0.977 26.744 27.740 -0.033 0.000 1.972 118 C HN 0.504 nan 8.230 nan 0.000 0.522 119 D N 0.849 121.250 120.400 0.000 0.000 2.149 119 D HA -0.012 4.628 4.640 -0.000 0.000 0.201 119 D C 1.940 178.254 176.300 0.024 0.000 0.972 119 D CA 1.154 55.160 54.000 0.010 0.000 0.835 119 D CB -0.269 40.536 40.800 0.007 0.000 0.966 119 D HN 0.485 nan 8.370 nan 0.000 0.476 120 I N 0.567 121.155 120.570 0.030 0.000 2.179 120 I HA -0.251 3.919 4.170 -0.000 0.000 0.242 120 I C 2.317 178.441 176.117 0.011 0.000 1.088 120 I CA 1.024 62.349 61.300 0.042 0.000 1.357 120 I CB -0.114 37.915 38.000 0.049 0.000 1.051 120 I HN -0.106 nan 8.210 nan 0.000 0.409 121 K N 0.383 120.807 120.400 0.041 0.000 2.103 121 K HA -0.249 4.071 4.320 -0.000 0.000 0.207 121 K C 2.296 178.835 176.600 -0.103 0.000 1.048 121 K CA 1.296 57.539 56.287 -0.072 0.000 0.930 121 K CB -0.122 32.441 32.500 0.105 0.000 0.716 121 K HN 0.187 nan 8.250 nan 0.000 0.444 122 Q N 0.185 119.979 119.800 -0.011 0.000 2.167 122 Q HA -0.083 4.257 4.340 -0.000 0.000 0.202 122 Q C 1.781 177.812 176.000 0.053 0.000 0.970 122 Q CA 1.722 57.535 55.803 0.017 0.000 0.855 122 Q CB -0.059 28.695 28.738 0.027 0.000 0.911 122 Q HN 0.353 nan 8.270 nan 0.000 0.438 123 A N -0.565 122.291 122.820 0.059 0.000 1.929 123 A HA -0.129 4.191 4.320 -0.000 0.000 0.216 123 A C 1.777 179.414 177.584 0.090 0.000 1.176 123 A CA 0.787 52.860 52.037 0.061 0.000 0.628 123 A CB -0.952 18.024 19.000 -0.040 0.000 0.816 123 A HN 0.495 nan 8.150 nan 0.000 0.444 124 Y N 0.199 120.389 120.300 -0.184 0.000 2.716 124 Y HA -0.128 4.422 4.550 -0.000 0.000 0.302 124 Y C 2.459 178.273 175.900 -0.144 0.000 1.160 124 Y CA 1.080 59.037 58.100 -0.238 0.000 1.362 124 Y CB -0.018 38.086 38.460 -0.593 0.000 0.988 124 Y HN 0.319 nan 8.280 nan 0.000 0.546 125 T N -0.867 113.721 114.554 0.056 0.000 2.983 125 T HA -0.124 4.226 4.350 -0.000 0.000 0.250 125 T C 1.510 176.258 174.700 0.080 0.000 1.037 125 T CA 1.111 63.238 62.100 0.045 0.000 1.142 125 T CB 0.035 68.929 68.868 0.043 0.000 0.876 125 T HN 0.486 nan 8.240 nan 0.000 0.455 126 Q N 0.157 120.045 119.800 0.146 0.000 2.188 126 Q HA 0.212 4.552 4.340 -0.000 0.000 0.212 126 Q C -0.579 175.440 176.000 0.031 0.000 0.846 126 Q CA -0.217 55.653 55.803 0.112 0.000 0.989 126 Q CB 0.073 28.873 28.738 0.102 0.000 1.114 126 Q HN 0.410 nan 8.270 nan 0.000 0.488 127 H N -0.001 119.044 119.070 -0.041 0.000 2.529 127 H HA 0.519 5.075 4.556 -0.000 0.000 0.348 127 H C -0.032 175.252 175.328 -0.073 0.000 1.152 127 H CA -0.114 55.896 56.048 -0.063 0.000 1.202 127 H CB 1.803 31.509 29.762 -0.093 0.000 1.562 127 H HN 0.336 nan 8.280 nan 0.000 0.515 128 G N 0.507 109.313 108.800 0.010 0.000 2.299 128 G HA2 0.368 4.328 3.960 -0.000 0.000 0.256 128 G HA3 0.368 4.328 3.960 -0.000 0.000 0.256 128 G C 0.626 175.516 174.900 -0.017 0.000 1.259 128 G CA 0.243 45.337 45.100 -0.010 0.000 0.943 128 G HN 1.033 nan 8.290 nan 0.000 0.479 129 G N -0.488 108.299 108.800 -0.021 0.000 2.452 129 G HA2 0.159 4.119 3.960 -0.000 0.000 0.275 129 G HA3 0.159 4.119 3.960 -0.000 0.000 0.275 129 G C -0.221 174.642 174.900 -0.061 0.000 1.131 129 G CA 0.109 45.193 45.100 -0.028 0.000 1.031 129 G HN 1.899 nan 8.290 nan 0.000 0.511 130 V N 1.335 121.209 119.914 -0.067 0.000 2.822 130 V HA 0.421 4.541 4.120 -0.000 0.000 0.275 130 V C 0.326 176.386 176.094 -0.057 0.000 1.267 130 V CA -0.418 61.812 62.300 -0.117 0.000 0.933 130 V CB 1.101 32.716 31.823 -0.346 0.000 1.082 130 V HN 1.078 nan 8.190 nan 0.000 0.465 131 R N 6.096 126.608 120.500 0.019 0.000 2.442 131 R HA 0.519 4.859 4.340 -0.000 0.000 0.291 131 R C -2.495 173.855 176.300 0.083 0.000 1.069 131 R CA -1.155 54.981 56.100 0.060 0.000 1.022 131 R CB 0.236 30.588 30.300 0.086 0.000 0.976 131 R HN 0.368 nan 8.270 nan 0.000 0.443 132 P HA -0.122 nan 4.420 nan 0.000 0.272 132 P C -0.750 176.575 177.300 0.041 0.000 1.243 132 P CA 0.179 63.231 63.100 -0.080 0.000 0.803 132 P CB 0.318 31.995 31.700 -0.039 0.000 0.974 133 F N -0.624 119.380 119.950 0.089 0.000 2.420 133 F HA 0.274 4.801 4.527 -0.000 0.000 0.352 133 F C 1.693 177.518 175.800 0.042 0.000 1.108 133 F CA -0.680 57.345 58.000 0.040 0.000 1.162 133 F CB 0.540 39.526 39.000 -0.024 0.000 1.118 133 F HN 0.259 nan 8.300 nan 0.000 0.510 134 G N 3.319 112.267 108.800 0.247 0.000 3.401 134 G HA2 0.351 4.311 3.960 -0.000 0.000 0.251 134 G HA3 0.351 4.311 3.960 -0.000 0.000 0.251 134 G C -0.782 174.188 174.900 0.116 0.000 0.960 134 G CA -0.020 45.168 45.100 0.147 0.000 1.900 134 G HN 0.511 nan 8.290 nan 0.000 0.645 135 V N -1.109 118.883 119.914 0.129 0.000 3.000 135 V HA 0.777 4.897 4.120 -0.000 0.000 0.300 135 V C -1.036 175.112 176.094 0.090 0.000 1.251 135 V CA -0.662 61.693 62.300 0.092 0.000 0.972 135 V CB 2.134 33.999 31.823 0.070 0.000 1.065 135 V HN 0.191 nan 8.190 nan 0.000 0.431 136 S N 5.203 120.942 115.700 0.066 0.000 2.568 136 S HA 0.884 5.354 4.470 -0.000 0.000 0.302 136 S C -0.912 173.722 174.600 0.057 0.000 1.082 136 S CA -0.628 57.611 58.200 0.066 0.000 1.009 136 S CB 1.594 64.829 63.200 0.060 0.000 1.069 136 S HN 0.739 nan 8.310 nan 0.000 0.500 137 L N 2.045 123.307 121.223 0.066 0.000 2.370 137 L HA 0.602 4.942 4.340 -0.000 0.000 0.266 137 L C -1.225 175.691 176.870 0.077 0.000 1.002 137 L CA -0.660 54.218 54.840 0.062 0.000 0.818 137 L CB 1.535 43.630 42.059 0.061 0.000 1.325 137 L HN 0.388 nan 8.230 nan 0.000 0.418 138 L N 4.056 125.317 121.223 0.063 0.000 2.324 138 L HA 0.503 4.843 4.340 -0.000 0.000 0.274 138 L C -0.978 175.936 176.870 0.074 0.000 1.012 138 L CA -0.347 54.535 54.840 0.070 0.000 0.859 138 L CB 1.257 43.336 42.059 0.032 0.000 1.224 138 L HN 0.432 nan 8.230 nan 0.000 0.429 139 I N 2.885 123.525 120.570 0.117 0.000 2.354 139 I HA 0.713 4.883 4.170 -0.000 0.000 0.292 139 I C 0.240 176.418 176.117 0.101 0.000 0.989 139 I CA -0.042 61.327 61.300 0.115 0.000 1.188 139 I CB 1.773 39.869 38.000 0.159 0.000 1.342 139 I HN 0.535 nan 8.210 nan 0.000 0.457 140 A N 3.948 126.797 122.820 0.049 0.000 2.498 140 A HA 1.018 5.338 4.320 -0.000 0.000 0.298 140 A C -0.259 177.327 177.584 0.004 0.000 1.075 140 A CA -0.146 51.897 52.037 0.010 0.000 0.714 140 A CB 1.759 20.761 19.000 0.003 0.000 1.299 140 A HN 0.910 nan 8.150 nan 0.000 0.407 141 G N -0.503 108.294 108.800 -0.005 0.000 2.500 141 G HA2 0.496 4.456 3.960 -0.000 0.000 0.299 141 G HA3 0.496 4.456 3.960 -0.000 0.000 0.299 141 G C -1.867 173.053 174.900 0.033 0.000 1.242 141 G CA -0.433 44.662 45.100 -0.008 0.000 0.859 141 G HN 0.649 nan 8.290 nan 0.000 0.481 142 I N 1.783 122.403 120.570 0.083 0.000 2.502 142 I HA 0.283 4.453 4.170 -0.000 0.000 0.276 142 I C -0.891 175.323 176.117 0.161 0.000 1.057 142 I CA -0.787 60.581 61.300 0.114 0.000 1.163 142 I CB 0.654 38.730 38.000 0.125 0.000 1.288 142 I HN 0.469 nan 8.210 nan 0.000 0.479 143 D N 7.093 127.560 120.400 0.111 0.000 2.551 143 D HA 0.131 4.771 4.640 -0.000 0.000 0.223 143 D C 0.039 176.382 176.300 0.071 0.000 1.144 143 D CA 0.084 54.147 54.000 0.106 0.000 1.025 143 D CB -0.028 40.827 40.800 0.090 0.000 1.085 143 D HN 0.309 nan 8.370 nan 0.000 0.506 144 K N 3.113 123.554 120.400 0.068 0.000 4.868 144 K HA -0.263 4.057 4.320 -0.000 0.000 0.314 144 K C 0.031 176.653 176.600 0.037 0.000 0.932 144 K CA 0.457 56.769 56.287 0.041 0.000 0.998 144 K CB -0.902 31.616 32.500 0.029 0.000 1.704 144 K HN 0.553 nan 8.250 nan 0.000 0.426 145 N N -1.784 116.940 118.700 0.039 0.000 2.946 145 N HA -0.202 4.538 4.740 -0.000 0.000 0.207 145 N C 0.042 175.570 175.510 0.029 0.000 0.906 145 N CA 1.855 54.924 53.050 0.031 0.000 1.035 145 N CB -0.610 37.891 38.487 0.023 0.000 0.998 145 N HN 0.717 nan 8.380 nan 0.000 0.595 146 E N 1.506 121.725 120.200 0.032 0.000 2.014 146 E HA 0.622 4.972 4.350 -0.000 0.000 0.275 146 E C -0.552 176.060 176.600 0.019 0.000 0.997 146 E CA -0.251 56.162 56.400 0.022 0.000 0.804 146 E CB 0.478 30.192 29.700 0.023 0.000 1.090 146 E HN 0.366 nan 8.360 nan 0.000 0.401 147 A N 5.694 128.520 122.820 0.011 0.000 2.347 147 A HA 0.522 4.842 4.320 -0.000 0.000 0.287 147 A C -0.139 177.421 177.584 -0.041 0.000 1.199 147 A CA -0.298 51.739 52.037 0.001 0.000 0.851 147 A CB 0.273 19.279 19.000 0.010 0.000 1.118 147 A HN 0.686 nan 8.150 nan 0.000 0.525 148 R N 0.831 121.281 120.500 -0.083 0.000 2.867 148 R HA 0.739 5.079 4.340 -0.000 0.000 0.268 148 R C -1.718 174.402 176.300 -0.299 0.000 1.014 148 R CA -0.887 55.082 56.100 -0.217 0.000 0.946 148 R CB 2.053 32.175 30.300 -0.297 0.000 1.208 148 R HN 0.617 nan 8.270 nan 0.000 0.477 149 L N 1.118 122.055 121.223 -0.476 0.000 2.431 149 L HA 0.611 4.951 4.340 -0.000 0.000 0.266 149 L C -1.857 174.701 176.870 -0.519 0.000 0.978 149 L CA -0.274 54.352 54.840 -0.357 0.000 0.822 149 L CB 1.639 43.609 42.059 -0.149 0.000 1.310 149 L HN 0.442 nan 8.230 nan 0.000 0.409 150 F N 2.123 122.096 119.950 0.038 0.000 2.577 150 F HA 0.575 5.102 4.527 -0.000 0.000 0.318 150 F C -0.233 175.613 175.800 0.077 0.000 1.065 150 F CA -0.589 57.430 58.000 0.031 0.000 0.929 150 F CB 2.032 41.029 39.000 -0.005 0.000 1.237 150 F HN 0.502 nan 8.300 nan 0.000 0.468 151 E N 1.392 121.777 120.200 0.308 0.000 2.165 151 E HA 0.392 4.742 4.350 -0.000 0.000 0.266 151 E C -1.111 175.582 176.600 0.154 0.000 0.889 151 E CA -0.599 55.946 56.400 0.242 0.000 0.756 151 E CB 1.448 31.377 29.700 0.381 0.000 1.131 151 E HN 0.719 nan 8.360 nan 0.000 0.411 152 T N 1.342 115.965 114.554 0.115 0.000 2.907 152 T HA 0.341 4.691 4.350 -0.000 0.000 0.284 152 T C -0.286 174.458 174.700 0.074 0.000 1.004 152 T CA -0.911 61.234 62.100 0.075 0.000 1.063 152 T CB 1.512 70.417 68.868 0.062 0.000 0.992 152 T HN 0.422 nan 8.240 nan 0.000 0.483 153 D N 1.960 122.396 120.400 0.060 0.000 2.350 153 D HA 0.398 5.038 4.640 -0.000 0.000 0.245 153 D C -2.396 173.940 176.300 0.059 0.000 1.036 153 D CA -2.750 51.283 54.000 0.056 0.000 0.848 153 D CB 1.883 42.708 40.800 0.041 0.000 1.307 153 D HN 0.172 nan 8.370 nan 0.000 0.469 154 P HA 0.028 nan 4.420 nan 0.000 0.316 154 P C -0.712 176.600 177.300 0.019 0.000 1.508 154 P CA 0.745 63.886 63.100 0.069 0.000 0.741 154 P CB -0.489 31.256 31.700 0.074 0.000 1.593 155 S N -2.540 113.171 115.700 0.018 0.000 2.653 155 S HA 0.443 4.913 4.470 -0.000 0.000 0.155 155 S C 0.064 174.669 174.600 0.010 0.000 0.868 155 S CA -0.240 57.963 58.200 0.004 0.000 0.958 155 S CB -1.030 62.169 63.200 -0.001 0.000 1.694 155 S HN 0.421 nan 8.310 nan 0.000 0.550 156 G N 0.047 108.854 108.800 0.012 0.000 2.862 156 G HA2 0.449 4.409 3.960 -0.000 0.000 0.686 156 G HA3 0.449 4.409 3.960 -0.000 0.000 0.686 156 G C -0.254 174.647 174.900 0.002 0.000 1.134 156 G CA -0.501 44.601 45.100 0.003 0.000 0.791 156 G HN 2.132 nan 8.290 nan 0.000 0.592 157 A N 2.095 124.908 122.820 -0.011 0.000 2.604 157 A HA 0.635 4.955 4.320 -0.000 0.000 0.285 157 A C -0.025 177.536 177.584 -0.038 0.000 1.095 157 A CA -0.358 51.674 52.037 -0.008 0.000 0.842 157 A CB 0.699 19.713 19.000 0.024 0.000 1.385 157 A HN 1.437 nan 8.150 nan 0.000 0.404 158 L N 3.922 125.120 121.223 -0.042 0.000 2.796 158 L HA 0.304 4.644 4.340 -0.000 0.000 0.235 158 L C -0.365 176.480 176.870 -0.041 0.000 1.344 158 L CA 0.226 55.035 54.840 -0.052 0.000 1.245 158 L CB -0.632 41.400 42.059 -0.044 0.000 1.556 158 L HN 0.679 nan 8.230 nan 0.000 0.423 159 I N -1.528 119.022 120.570 -0.033 0.000 2.428 159 I HA 0.313 4.483 4.170 -0.000 0.000 0.279 159 I C -0.024 176.012 176.117 -0.134 0.000 1.040 159 I CA -0.444 60.739 61.300 -0.196 0.000 1.171 159 I CB 1.195 38.992 38.000 -0.337 0.000 1.312 159 I HN 0.221 nan 8.210 nan 0.000 0.470 160 E N 6.484 126.639 120.200 -0.075 0.000 1.998 160 E HA 0.256 4.606 4.350 -0.000 0.000 0.257 160 E C -1.133 175.315 176.600 -0.253 0.000 1.038 160 E CA -0.583 55.746 56.400 -0.118 0.000 0.869 160 E CB 0.481 30.184 29.700 0.005 0.000 1.135 160 E HN 0.563 nan 8.360 nan 0.000 0.430 161 Y N 2.287 122.509 120.300 -0.131 0.000 2.326 161 Y HA 0.065 4.615 4.550 -0.000 0.000 0.333 161 Y C 1.409 177.183 175.900 -0.210 0.000 1.240 161 Y CA -0.414 57.596 58.100 -0.149 0.000 1.365 161 Y CB 0.840 39.217 38.460 -0.139 0.000 1.289 161 Y HN 0.364 nan 8.280 nan 0.000 0.548 162 K N 1.221 121.594 120.400 -0.045 0.000 2.365 162 K HA 0.393 4.713 4.320 -0.000 0.000 0.197 162 K C -0.849 175.510 176.600 -0.401 0.000 1.042 162 K CA 0.558 56.731 56.287 -0.190 0.000 0.987 162 K CB 0.381 32.779 32.500 -0.170 0.000 0.779 162 K HN 0.669 nan 8.250 nan 0.000 0.484 163 A N -1.504 121.107 122.820 -0.348 0.000 2.601 163 A HA 0.467 4.787 4.320 -0.000 0.000 0.303 163 A C -0.588 176.760 177.584 -0.394 0.000 1.004 163 A CA -0.391 51.425 52.037 -0.368 0.000 0.742 163 A CB 0.571 19.238 19.000 -0.555 0.000 1.250 163 A HN -0.014 nan 8.150 nan 0.000 0.406 164 T N -0.559 113.769 114.554 -0.377 0.000 2.637 164 T HA 0.980 5.330 4.350 -0.000 0.000 0.303 164 T C -1.199 173.322 174.700 -0.299 0.000 1.288 164 T CA 0.675 62.458 62.100 -0.529 0.000 1.040 164 T CB 1.227 69.406 68.868 -1.150 0.000 1.644 164 T HN 2.628 nan 8.240 nan 0.000 0.480 165 A N 0.584 123.239 122.820 -0.274 0.000 2.606 165 A HA 0.856 5.176 4.320 -0.000 0.000 0.293 165 A C -1.532 175.985 177.584 -0.110 0.000 1.082 165 A CA -0.691 51.256 52.037 -0.150 0.000 0.685 165 A CB 1.042 19.971 19.000 -0.118 0.000 1.284 165 A HN 1.265 nan 8.150 nan 0.000 0.408 166 I N -1.905 118.627 120.570 -0.063 0.000 2.894 166 I HA 0.919 5.089 4.170 -0.000 0.000 0.302 166 I C 0.342 176.444 176.117 -0.024 0.000 1.188 166 I CA -0.237 61.043 61.300 -0.033 0.000 1.014 166 I CB 1.961 39.956 38.000 -0.008 0.000 1.242 166 I HN 2.115 nan 8.210 nan 0.000 0.430 167 G N 2.534 111.326 108.800 -0.014 0.000 2.443 167 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.209 167 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.209 167 G C 0.305 175.198 174.900 -0.012 0.000 1.176 167 G CA 0.426 45.520 45.100 -0.010 0.000 1.074 167 G HN 1.143 nan 8.290 nan 0.000 0.577 168 S N -0.012 115.680 115.700 -0.012 0.000 2.531 168 S HA 0.035 4.505 4.470 -0.000 0.000 0.235 168 S C 2.144 176.735 174.600 -0.015 0.000 1.061 168 S CA 2.826 61.019 58.200 -0.011 0.000 1.250 168 S CB -1.150 62.043 63.200 -0.012 0.000 1.183 168 S HN 2.272 nan 8.310 nan 0.000 0.413 169 G N 1.365 110.154 108.800 -0.019 0.000 3.471 169 G HA2 0.221 4.181 3.960 -0.000 0.000 0.254 169 G HA3 0.221 4.181 3.960 -0.000 0.000 0.254 169 G C 0.917 175.800 174.900 -0.029 0.000 1.199 169 G CA -0.414 44.673 45.100 -0.021 0.000 1.683 169 G HN 0.461 nan 8.290 nan 0.000 0.625 170 R N 0.764 121.246 120.500 -0.029 0.000 2.171 170 R HA -0.140 4.200 4.340 -0.000 0.000 0.226 170 R C -0.281 175.994 176.300 -0.041 0.000 1.113 170 R CA 2.004 58.081 56.100 -0.039 0.000 0.887 170 R CB -1.191 29.090 30.300 -0.031 0.000 0.830 170 R HN 0.235 nan 8.270 nan 0.000 0.432 171 P HA -0.134 nan 4.420 nan 0.000 0.216 171 P C 1.550 178.833 177.300 -0.028 0.000 1.150 171 P CA 1.082 64.165 63.100 -0.028 0.000 0.843 171 P CB -0.093 31.596 31.700 -0.018 0.000 0.787 172 V N -0.049 119.850 119.914 -0.025 0.000 2.233 172 V HA -0.270 3.850 4.120 -0.000 0.000 0.252 172 V C 2.495 178.573 176.094 -0.027 0.000 1.063 172 V CA 2.763 65.050 62.300 -0.022 0.000 1.032 172 V CB -1.454 30.357 31.823 -0.021 0.000 0.645 172 V HN 0.094 nan 8.190 nan 0.000 0.446 173 V N -3.469 116.423 119.914 -0.036 0.000 2.795 173 V HA 0.063 4.183 4.120 -0.000 0.000 0.243 173 V C 2.103 178.161 176.094 -0.060 0.000 1.069 173 V CA 1.451 63.726 62.300 -0.042 0.000 1.089 173 V CB -0.415 31.382 31.823 -0.044 0.000 0.756 173 V HN 0.444 nan 8.190 nan 0.000 0.471 174 M N 0.579 120.134 119.600 -0.075 0.000 2.703 174 M HA -0.124 4.356 4.480 -0.000 0.000 0.253 174 M C 1.510 177.764 176.300 -0.077 0.000 1.060 174 M CA 1.828 57.065 55.300 -0.106 0.000 1.059 174 M CB -0.141 32.395 32.600 -0.106 0.000 1.399 174 M HN 0.583 nan 8.290 nan 0.000 0.526 175 E N -1.616 118.555 120.200 -0.048 0.000 2.571 175 E HA -0.009 4.341 4.350 -0.000 0.000 0.222 175 E C 1.273 177.862 176.600 -0.018 0.000 0.904 175 E CA -0.096 56.287 56.400 -0.028 0.000 1.157 175 E CB 0.195 29.884 29.700 -0.019 0.000 1.158 175 E HN 0.331 nan 8.360 nan 0.000 0.540 176 L N 1.153 122.363 121.223 -0.022 0.000 1.973 176 L HA -0.096 4.244 4.340 -0.000 0.000 0.208 176 L C 1.791 178.661 176.870 -0.002 0.000 1.073 176 L CA 1.734 56.567 54.840 -0.011 0.000 0.746 176 L CB -0.559 41.492 42.059 -0.014 0.000 0.891 176 L HN 0.039 nan 8.230 nan 0.000 0.433 177 L N 0.436 121.652 121.223 -0.011 0.000 2.137 177 L HA -0.245 4.095 4.340 -0.000 0.000 0.213 177 L C 2.565 179.450 176.870 0.025 0.000 1.085 177 L CA 1.896 56.740 54.840 0.007 0.000 0.760 177 L CB -1.395 40.632 42.059 -0.054 0.000 0.893 177 L HN 0.498 nan 8.230 nan 0.000 0.434 178 E N -0.242 119.957 120.200 -0.000 0.000 2.301 178 E HA -0.240 4.110 4.350 -0.000 0.000 0.202 178 E C 1.772 178.394 176.600 0.036 0.000 1.017 178 E CA 1.618 58.024 56.400 0.010 0.000 0.831 178 E CB 0.133 29.834 29.700 0.002 0.000 0.742 178 E HN 0.554 nan 8.360 nan 0.000 0.491 179 K N -0.672 119.752 120.400 0.040 0.000 2.409 179 K HA 0.031 4.351 4.320 -0.000 0.000 0.237 179 K C 1.868 178.503 176.600 0.058 0.000 1.083 179 K CA 0.378 56.690 56.287 0.041 0.000 0.914 179 K CB -0.363 32.151 32.500 0.024 0.000 1.300 179 K HN 0.006 nan 8.250 nan 0.000 0.454 180 E N 1.846 122.075 120.200 0.048 0.000 2.267 180 E HA -0.200 4.150 4.350 -0.000 0.000 0.197 180 E C 0.507 177.132 176.600 0.042 0.000 0.998 180 E CA 0.769 57.188 56.400 0.032 0.000 0.830 180 E CB -0.976 28.734 29.700 0.017 0.000 0.751 180 E HN 0.317 nan 8.360 nan 0.000 0.491 181 Y N 2.201 122.493 120.300 -0.013 0.000 2.757 181 Y HA 0.011 4.561 4.550 -0.000 0.000 0.344 181 Y C 0.325 176.220 175.900 -0.007 0.000 1.263 181 Y CA 0.655 58.748 58.100 -0.012 0.000 1.493 181 Y CB 0.463 38.915 38.460 -0.014 0.000 1.342 181 Y HN -0.105 nan 8.280 nan 0.000 0.627 182 R N 2.746 122.589 120.500 -1.095 0.000 2.643 182 R HA 0.192 4.532 4.340 -0.000 0.000 0.269 182 R C -1.084 174.710 176.300 -0.844 0.000 1.037 182 R CA -0.832 54.875 56.100 -0.656 0.000 0.894 182 R CB 0.973 31.085 30.300 -0.314 0.000 1.238 182 R HN 0.520 nan 8.270 nan 0.000 0.459 183 D N 0.977 121.231 120.400 -0.242 0.000 2.346 183 D HA -0.057 4.583 4.640 -0.000 0.000 0.248 183 D C 0.241 176.500 176.300 -0.068 0.000 1.173 183 D CA 1.068 55.050 54.000 -0.029 0.000 0.878 183 D CB 0.226 41.068 40.800 0.070 0.000 0.919 183 D HN 0.599 nan 8.370 nan 0.000 0.513 184 D N -0.444 119.861 120.400 -0.158 0.000 2.448 184 D HA -0.054 4.586 4.640 -0.000 0.000 0.256 184 D C 0.754 176.987 176.300 -0.113 0.000 1.108 184 D CA -0.390 53.551 54.000 -0.099 0.000 0.848 184 D CB 0.167 40.917 40.800 -0.084 0.000 1.281 184 D HN 0.115 nan 8.370 nan 0.000 0.509 185 I N 1.823 122.269 120.570 -0.207 0.000 3.248 185 I HA 0.027 4.197 4.170 -0.000 0.000 0.344 185 I C 0.646 176.723 176.117 -0.065 0.000 1.190 185 I CA 0.434 61.635 61.300 -0.164 0.000 1.489 185 I CB -0.312 37.548 38.000 -0.233 0.000 1.285 185 I HN 0.136 nan 8.210 nan 0.000 0.516 186 T N 3.652 118.179 114.554 -0.046 0.000 2.814 186 T HA 0.427 4.777 4.350 -0.000 0.000 0.284 186 T C 1.077 175.773 174.700 -0.007 0.000 0.998 186 T CA -0.522 61.565 62.100 -0.022 0.000 0.935 186 T CB 0.873 69.727 68.868 -0.023 0.000 1.167 186 T HN 0.678 nan 8.240 nan 0.000 0.545 187 L N -0.135 121.085 121.223 -0.005 0.000 2.007 187 L HA -0.017 4.323 4.340 -0.000 0.000 0.205 187 L C 2.490 179.356 176.870 -0.008 0.000 1.073 187 L CA 1.566 56.405 54.840 -0.002 0.000 0.744 187 L CB -0.506 41.549 42.059 -0.007 0.000 0.898 187 L HN 0.726 nan 8.230 nan 0.000 0.435 188 D N -0.497 119.895 120.400 -0.012 0.000 2.378 188 D HA -0.169 4.471 4.640 -0.000 0.000 0.222 188 D C 1.801 178.093 176.300 -0.015 0.000 0.980 188 D CA 0.729 54.720 54.000 -0.014 0.000 0.907 188 D CB 0.317 41.107 40.800 -0.016 0.000 0.899 188 D HN 0.435 nan 8.370 nan 0.000 0.527 189 E N -0.032 120.159 120.200 -0.016 0.000 2.140 189 E HA -0.018 4.332 4.350 -0.000 0.000 0.191 189 E C 2.045 178.639 176.600 -0.011 0.000 0.973 189 E CA 0.518 56.906 56.400 -0.021 0.000 0.829 189 E CB 0.127 29.806 29.700 -0.035 0.000 0.781 189 E HN 0.166 nan 8.360 nan 0.000 0.466 190 G N 1.024 109.826 108.800 0.003 0.000 2.623 190 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.214 190 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.214 190 G C 1.353 176.259 174.900 0.012 0.000 1.138 190 G CA 0.328 45.444 45.100 0.026 0.000 0.794 190 G HN 0.231 nan 8.290 nan 0.000 0.535 191 L N 1.053 122.275 121.223 -0.001 0.000 2.059 191 L HA -0.326 4.014 4.340 -0.000 0.000 0.242 191 L C 2.692 179.557 176.870 -0.008 0.000 1.107 191 L CA 2.896 57.730 54.840 -0.009 0.000 0.836 191 L CB -0.732 41.319 42.059 -0.013 0.000 0.933 191 L HN 0.417 nan 8.230 nan 0.000 0.446 192 E N -1.042 119.154 120.200 -0.007 0.000 2.051 192 E HA -0.247 4.103 4.350 -0.000 0.000 0.192 192 E C 2.166 178.765 176.600 -0.002 0.000 0.991 192 E CA 1.187 57.582 56.400 -0.007 0.000 0.799 192 E CB -0.311 29.384 29.700 -0.008 0.000 0.748 192 E HN 0.337 nan 8.360 nan 0.000 0.449 193 L N 1.196 122.424 121.223 0.007 0.000 2.064 193 L HA -0.357 3.983 4.340 -0.000 0.000 0.234 193 L C 2.400 179.274 176.870 0.007 0.000 1.103 193 L CA 2.464 57.315 54.840 0.018 0.000 0.824 193 L CB -1.174 40.915 42.059 0.049 0.000 0.919 193 L HN 0.174 nan 8.230 nan 0.000 0.447 194 A N -1.163 121.658 122.820 0.001 0.000 1.898 194 A HA -0.128 4.192 4.320 -0.000 0.000 0.216 194 A C 2.235 179.809 177.584 -0.015 0.000 1.181 194 A CA 1.752 53.782 52.037 -0.012 0.000 0.620 194 A CB -0.694 18.296 19.000 -0.017 0.000 0.819 194 A HN 0.484 nan 8.150 nan 0.000 0.442 195 I N -0.960 119.602 120.570 -0.014 0.000 2.142 195 I HA -0.218 3.952 4.170 -0.000 0.000 0.240 195 I C 2.590 178.699 176.117 -0.014 0.000 1.078 195 I CA 1.775 63.066 61.300 -0.015 0.000 1.343 195 I CB -1.172 36.819 38.000 -0.015 0.000 1.046 195 I HN 0.176 nan 8.210 nan 0.000 0.405 196 T N 0.882 115.429 114.554 -0.010 0.000 2.652 196 T HA -0.185 4.165 4.350 -0.000 0.000 0.267 196 T C 2.095 176.789 174.700 -0.011 0.000 1.039 196 T CA 1.714 63.808 62.100 -0.009 0.000 1.153 196 T CB -0.397 68.467 68.868 -0.007 0.000 0.863 196 T HN 0.492 nan 8.240 nan 0.000 0.428 197 A N 1.503 124.317 122.820 -0.011 0.000 1.852 197 A HA -0.132 4.188 4.320 -0.000 0.000 0.217 197 A C 2.280 179.852 177.584 -0.019 0.000 1.215 197 A CA 1.994 54.021 52.037 -0.015 0.000 0.641 197 A CB -1.304 17.685 19.000 -0.019 0.000 0.838 197 A HN 0.522 nan 8.150 nan 0.000 0.450 198 L N -0.528 120.682 121.223 -0.022 0.000 2.211 198 L HA -0.249 4.091 4.340 -0.000 0.000 0.216 198 L C 2.414 179.272 176.870 -0.019 0.000 1.092 198 L CA 2.275 57.101 54.840 -0.023 0.000 0.767 198 L CB -0.369 41.675 42.059 -0.024 0.000 0.894 198 L HN 0.513 nan 8.230 nan 0.000 0.437 199 T N -1.147 113.398 114.554 -0.016 0.000 2.896 199 T HA -0.183 4.167 4.350 -0.000 0.000 0.263 199 T C 1.786 176.478 174.700 -0.013 0.000 1.050 199 T CA 1.200 63.291 62.100 -0.014 0.000 1.140 199 T CB -0.047 68.814 68.868 -0.012 0.000 0.877 199 T HN 0.307 nan 8.240 nan 0.000 0.457 200 K N 1.248 121.640 120.400 -0.013 0.000 2.034 200 K HA -0.161 4.159 4.320 -0.000 0.000 0.214 200 K C 2.382 178.974 176.600 -0.013 0.000 1.051 200 K CA 1.628 57.907 56.287 -0.013 0.000 0.931 200 K CB -0.303 32.190 32.500 -0.013 0.000 0.715 200 K HN 0.310 nan 8.250 nan 0.000 0.446 201 A N 0.633 123.444 122.820 -0.016 0.000 2.016 201 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 201 A C 0.980 178.556 177.584 -0.014 0.000 1.162 201 A CA 0.707 52.734 52.037 -0.016 0.000 0.662 201 A CB -0.095 18.893 19.000 -0.020 0.000 0.812 201 A HN 0.325 nan 8.150 nan 0.000 0.450 202 N N 0.202 118.893 118.700 -0.014 0.000 2.707 202 N HA 0.193 4.933 4.740 -0.000 0.000 0.235 202 N C 0.276 175.779 175.510 -0.011 0.000 1.028 202 N CA -0.124 52.918 53.050 -0.013 0.000 0.906 202 N CB 1.210 39.689 38.487 -0.014 0.000 1.131 202 N HN 0.199 nan 8.380 nan 0.000 0.509 203 E N 1.376 121.570 120.200 -0.010 0.000 2.273 203 E HA -0.110 4.240 4.350 -0.000 0.000 0.198 203 E C -0.708 175.887 176.600 -0.008 0.000 1.002 203 E CA 1.355 57.750 56.400 -0.009 0.000 0.828 203 E CB 0.195 29.890 29.700 -0.007 0.000 0.747 203 E HN 0.464 nan 8.360 nan 0.000 0.491 204 D N -0.370 120.025 120.400 -0.008 0.000 2.364 204 D HA 0.217 4.857 4.640 -0.000 0.000 0.251 204 D C -0.901 175.393 176.300 -0.009 0.000 1.282 204 D CA -0.235 53.760 54.000 -0.008 0.000 0.927 204 D CB 0.463 41.258 40.800 -0.007 0.000 1.267 204 D HN 0.075 nan 8.370 nan 0.000 0.531 205 I N 0.420 120.984 120.570 -0.010 0.000 2.312 205 I HA 0.285 4.455 4.170 -0.000 0.000 0.290 205 I C 0.803 176.913 176.117 -0.011 0.000 1.008 205 I CA -0.832 60.461 61.300 -0.011 0.000 1.226 205 I CB 1.112 39.104 38.000 -0.013 0.000 1.371 205 I HN -0.274 nan 8.210 nan 0.000 0.468 206 K N 6.605 126.999 120.400 -0.010 0.000 2.518 206 K HA 0.046 4.366 4.320 -0.000 0.000 0.276 206 K C -2.037 174.556 176.600 -0.011 0.000 0.974 206 K CA -0.876 55.405 56.287 -0.010 0.000 0.986 206 K CB 0.284 32.779 32.500 -0.009 0.000 0.901 206 K HN 0.355 nan 8.250 nan 0.000 0.497 207 P HA 0.095 nan 4.420 nan 0.000 0.212 207 P C -1.128 176.165 177.300 -0.012 0.000 1.816 207 P CA 0.030 63.123 63.100 -0.012 0.000 0.944 207 P CB 0.238 31.932 31.700 -0.011 0.000 1.896 208 E N -2.405 117.787 120.200 -0.013 0.000 1.570 208 E HA -0.053 4.297 4.350 -0.000 0.000 0.194 208 E C 0.940 177.532 176.600 -0.014 0.000 0.858 208 E CA -0.068 56.324 56.400 -0.013 0.000 1.097 208 E CB -1.830 27.864 29.700 -0.009 0.000 3.858 208 E HN -0.130 nan 8.360 nan 0.000 0.680 209 N N 1.222 119.914 118.700 -0.014 0.000 2.635 209 N HA 0.002 4.742 4.740 -0.000 0.000 0.191 209 N C -0.153 175.345 175.510 -0.020 0.000 1.155 209 N CA 1.013 54.054 53.050 -0.015 0.000 0.927 209 N CB 0.290 38.769 38.487 -0.014 0.000 0.976 209 N HN 0.339 nan 8.380 nan 0.000 0.448 210 V N -3.579 116.323 119.914 -0.021 0.000 3.001 210 V HA 0.623 4.743 4.120 -0.000 0.000 0.314 210 V C -0.718 175.360 176.094 -0.028 0.000 1.099 210 V CA -1.202 61.083 62.300 -0.026 0.000 0.989 210 V CB 2.280 34.088 31.823 -0.024 0.000 1.040 210 V HN -0.243 nan 8.190 nan 0.000 0.434 211 D N 0.489 120.869 120.400 -0.033 0.000 2.896 211 D HA 0.740 5.380 4.640 -0.000 0.000 0.241 211 D C -1.241 175.038 176.300 -0.035 0.000 1.188 211 D CA -0.110 53.870 54.000 -0.033 0.000 0.879 211 D CB 2.277 43.054 40.800 -0.039 0.000 1.553 211 D HN 0.686 nan 8.370 nan 0.000 0.515 212 V N 1.838 121.728 119.914 -0.040 0.000 2.531 212 V HA 0.567 4.687 4.120 -0.000 0.000 0.301 212 V C -0.461 175.584 176.094 -0.081 0.000 1.034 212 V CA -0.826 61.442 62.300 -0.053 0.000 0.865 212 V CB 1.606 33.395 31.823 -0.056 0.000 0.995 212 V HN 0.690 nan 8.190 nan 0.000 0.424 213 C N 5.900 125.151 119.300 -0.082 0.000 2.396 213 C HA 0.785 5.245 4.460 -0.000 0.000 0.321 213 C C -0.261 174.623 174.990 -0.176 0.000 1.233 213 C CA -0.478 58.433 59.018 -0.178 0.000 1.440 213 C CB 0.852 28.613 27.740 0.036 0.000 2.110 213 C HN 0.757 nan 8.230 nan 0.000 0.473 214 I N 3.937 124.325 120.570 -0.303 0.000 2.441 214 I HA 0.566 4.736 4.170 -0.000 0.000 0.295 214 I C -0.110 175.910 176.117 -0.162 0.000 0.994 214 I CA -0.273 60.920 61.300 -0.178 0.000 1.144 214 I CB 0.980 38.894 38.000 -0.143 0.000 1.314 214 I HN 0.455 nan 8.210 nan 0.000 0.445 215 I N 5.007 125.561 120.570 -0.026 0.000 2.521 215 I HA 0.194 4.364 4.170 -0.000 0.000 0.277 215 I C -0.289 175.848 176.117 0.034 0.000 1.054 215 I CA -0.472 60.857 61.300 0.049 0.000 1.117 215 I CB 1.453 39.534 38.000 0.134 0.000 1.217 215 I HN 0.645 nan 8.210 nan 0.000 0.469 216 T N 1.534 116.101 114.554 0.022 0.000 2.907 216 T HA 0.110 4.460 4.350 -0.000 0.000 0.298 216 T C 0.947 175.669 174.700 0.036 0.000 1.017 216 T CA -0.515 61.597 62.100 0.019 0.000 1.118 216 T CB 2.596 71.469 68.868 0.009 0.000 0.948 216 T HN 0.280 nan 8.240 nan 0.000 0.531 217 V N 1.784 121.717 119.914 0.031 0.000 3.141 217 V HA -0.028 4.092 4.120 -0.000 0.000 0.265 217 V C 1.613 177.726 176.094 0.032 0.000 1.126 217 V CA 0.995 63.317 62.300 0.037 0.000 1.141 217 V CB -0.775 31.066 31.823 0.030 0.000 0.743 217 V HN 0.748 nan 8.190 nan 0.000 0.492 218 K N 1.793 122.208 120.400 0.025 0.000 2.632 218 K HA 0.035 4.355 4.320 -0.000 0.000 0.196 218 K C 0.416 177.030 176.600 0.023 0.000 1.023 218 K CA 1.010 57.308 56.287 0.019 0.000 1.098 218 K CB -0.458 32.050 32.500 0.012 0.000 0.862 218 K HN 0.905 nan 8.250 nan 0.000 0.504 219 D N -3.769 116.651 120.400 0.033 0.000 3.042 219 D HA 0.027 4.667 4.640 -0.000 0.000 0.512 219 D C -0.005 176.326 176.300 0.052 0.000 0.886 219 D CA 0.218 54.240 54.000 0.036 0.000 1.043 219 D CB -0.860 39.960 40.800 0.033 0.000 1.677 219 D HN -0.031 nan 8.370 nan 0.000 0.301 220 A N 0.357 123.215 122.820 0.064 0.000 2.560 220 A HA -0.110 4.210 4.320 -0.000 0.000 0.299 220 A C 0.245 177.901 177.584 0.121 0.000 1.484 220 A CA 1.659 53.753 52.037 0.095 0.000 0.749 220 A CB -1.520 17.527 19.000 0.079 0.000 1.072 220 A HN 0.674 nan 8.150 nan 0.000 0.426 221 Q N -0.741 119.130 119.800 0.117 0.000 2.416 221 Q HA 0.684 5.024 4.340 -0.000 0.000 0.281 221 Q C -1.489 174.613 176.000 0.171 0.000 1.067 221 Q CA -0.731 55.158 55.803 0.144 0.000 0.809 221 Q CB 1.663 30.462 28.738 0.102 0.000 1.418 221 Q HN 1.022 nan 8.270 nan 0.000 0.411 222 F N 2.863 122.835 119.950 0.037 0.000 2.436 222 F HA 0.676 5.202 4.527 -0.000 0.000 0.340 222 F C -0.945 174.868 175.800 0.020 0.000 1.113 222 F CA -0.312 57.703 58.000 0.025 0.000 1.022 222 F CB 1.264 40.280 39.000 0.026 0.000 1.128 222 F HN 0.510 nan 8.300 nan 0.000 0.466 223 K N 4.099 124.091 120.400 -0.680 0.000 2.395 223 K HA 0.528 4.848 4.320 -0.000 0.000 0.245 223 K C -1.224 174.971 176.600 -0.675 0.000 1.017 223 K CA -0.758 55.229 56.287 -0.501 0.000 0.852 223 K CB 1.463 33.827 32.500 -0.226 0.000 1.311 223 K HN 0.483 nan 8.250 nan 0.000 0.452 224 K N 1.030 121.220 120.400 -0.350 0.000 2.245 224 K HA 0.541 4.861 4.320 -0.000 0.000 0.234 224 K C -0.491 176.017 176.600 -0.152 0.000 1.021 224 K CA -0.636 55.508 56.287 -0.239 0.000 0.898 224 K CB 1.076 33.510 32.500 -0.110 0.000 1.163 224 K HN 0.606 nan 8.250 nan 0.000 0.459 225 I N 3.254 123.761 120.570 -0.104 0.000 2.499 225 I HA 0.221 4.391 4.170 -0.000 0.000 0.288 225 I C -2.105 173.984 176.117 -0.046 0.000 1.048 225 I CA -2.090 59.167 61.300 -0.070 0.000 1.062 225 I CB 2.527 40.487 38.000 -0.066 0.000 1.238 225 I HN 0.326 nan 8.210 nan 0.000 0.426 226 P HA 0.136 nan 4.420 nan 0.000 0.272 226 P C -0.322 176.965 177.300 -0.021 0.000 1.230 226 P CA -0.240 62.846 63.100 -0.023 0.000 0.788 226 P CB 0.833 32.522 31.700 -0.020 0.000 0.949 227 V N 2.196 122.100 119.914 -0.016 0.000 2.999 227 V HA -0.054 4.066 4.120 -0.000 0.000 0.307 227 V C 1.477 177.563 176.094 -0.014 0.000 1.084 227 V CA 0.633 62.924 62.300 -0.014 0.000 1.155 227 V CB -0.437 31.380 31.823 -0.010 0.000 0.975 227 V HN 0.796 nan 8.190 nan 0.000 0.490 228 E N 0.372 120.564 120.200 -0.014 0.000 4.289 228 E HA -0.211 4.139 4.350 -0.000 0.000 0.351 228 E C 1.497 178.089 176.600 -0.014 0.000 0.606 228 E CA 1.425 57.818 56.400 -0.013 0.000 1.464 228 E CB -0.917 28.777 29.700 -0.011 0.000 1.831 228 E HN 0.914 nan 8.360 nan 0.000 0.400 229 E N 0.722 120.912 120.200 -0.017 0.000 2.047 229 E HA -0.018 4.332 4.350 -0.000 0.000 0.191 229 E C 2.382 178.970 176.600 -0.020 0.000 0.987 229 E CA 1.035 57.423 56.400 -0.019 0.000 0.799 229 E CB -0.310 29.376 29.700 -0.024 0.000 0.752 229 E HN 0.475 nan 8.360 nan 0.000 0.449 230 I N 1.394 121.951 120.570 -0.021 0.000 2.087 230 I HA -0.355 3.815 4.170 -0.000 0.000 0.240 230 I C 2.723 178.830 176.117 -0.017 0.000 1.054 230 I CA 1.709 62.997 61.300 -0.020 0.000 1.311 230 I CB -0.394 37.594 38.000 -0.020 0.000 1.024 230 I HN 0.086 nan 8.210 nan 0.000 0.402 231 K N 1.541 121.933 120.400 -0.015 0.000 2.001 231 K HA -0.183 4.137 4.320 -0.000 0.000 0.208 231 K C 2.040 178.633 176.600 -0.012 0.000 1.048 231 K CA 1.515 57.794 56.287 -0.013 0.000 0.932 231 K CB -0.057 32.436 32.500 -0.011 0.000 0.715 231 K HN 0.169 nan 8.250 nan 0.000 0.437 232 K N 0.443 120.836 120.400 -0.012 0.000 2.520 232 K HA -0.103 4.217 4.320 -0.000 0.000 0.197 232 K C 1.620 178.212 176.600 -0.012 0.000 1.043 232 K CA 0.745 57.025 56.287 -0.012 0.000 0.944 232 K CB 0.052 32.545 32.500 -0.012 0.000 0.770 232 K HN 0.240 nan 8.250 nan 0.000 0.480 233 L N -0.554 120.661 121.223 -0.013 0.000 2.642 233 L HA 0.154 4.494 4.340 -0.000 0.000 0.233 233 L C 1.715 178.577 176.870 -0.013 0.000 1.077 233 L CA -0.039 54.793 54.840 -0.013 0.000 0.879 233 L CB 0.219 42.269 42.059 -0.015 0.000 1.151 233 L HN 0.085 nan 8.230 nan 0.000 0.495 234 I N 0.434 120.996 120.570 -0.013 0.000 3.334 234 I HA -0.142 4.028 4.170 -0.000 0.000 0.282 234 I C 1.746 177.857 176.117 -0.010 0.000 1.313 234 I CA 0.502 61.794 61.300 -0.012 0.000 1.396 234 I CB 0.115 38.107 38.000 -0.012 0.000 1.054 234 I HN 0.298 nan 8.210 nan 0.000 0.495 235 E N 1.077 121.271 120.200 -0.010 0.000 2.102 235 E HA -0.045 4.305 4.350 -0.000 0.000 0.190 235 E C 0.756 177.351 176.600 -0.009 0.000 0.971 235 E CA 0.479 56.873 56.400 -0.009 0.000 0.821 235 E CB -0.152 29.543 29.700 -0.009 0.000 0.777 235 E HN 0.407 nan 8.360 nan 0.000 0.460 236 K N 1.627 122.022 120.400 -0.009 0.000 2.307 236 K HA 0.089 4.409 4.320 -0.000 0.000 0.219 236 K C 0.430 177.025 176.600 -0.009 0.000 1.220 236 K CA -0.045 56.237 56.287 -0.009 0.000 1.208 236 K CB 0.227 32.722 32.500 -0.010 0.000 1.270 236 K HN -0.101 nan 8.250 nan 0.000 0.225 237 V N 0.166 120.076 119.914 -0.008 0.000 3.071 237 V HA -0.085 4.035 4.120 -0.000 0.000 0.244 237 V C 0.847 176.937 176.094 -0.007 0.000 1.644 237 V CA 0.186 62.481 62.300 -0.008 0.000 1.090 237 V CB 0.422 32.239 31.823 -0.009 0.000 0.981 237 V HN 0.230 nan 8.190 nan 0.000 0.422 238 K N 1.947 122.343 120.400 -0.007 0.000 2.504 238 K HA 0.002 4.322 4.320 -0.000 0.000 0.195 238 K C 1.366 177.962 176.600 -0.006 0.000 1.036 238 K CA 0.673 56.956 56.287 -0.006 0.000 0.984 238 K CB -0.196 32.300 32.500 -0.006 0.000 0.788 238 K HN 0.653 nan 8.250 nan 0.000 0.488 239 K N -0.239 120.157 120.400 -0.006 0.000 2.500 239 K HA 0.189 4.509 4.320 -0.000 0.000 0.206 239 K C 0.363 176.959 176.600 -0.006 0.000 1.034 239 K CA -0.029 56.254 56.287 -0.006 0.000 1.179 239 K CB 0.484 32.980 32.500 -0.006 0.000 0.884 239 K HN -0.192 nan 8.250 nan 0.000 0.493 240 K N 0.558 120.954 120.400 -0.006 0.000 2.450 240 K HA 0.208 4.528 4.320 -0.000 0.000 0.206 240 K C 0.406 177.002 176.600 -0.006 0.000 1.148 240 K CA 0.032 56.316 56.287 -0.006 0.000 1.014 240 K CB 0.683 33.179 32.500 -0.007 0.000 0.966 240 K HN 0.147 nan 8.250 nan 0.000 0.566 241 L N 3.024 124.243 121.223 -0.006 0.000 2.719 241 L HA 0.194 4.534 4.340 -0.000 0.000 0.236 241 L C -1.189 175.678 176.870 -0.005 0.000 1.285 241 L CA -0.244 54.593 54.840 -0.005 0.000 1.222 241 L CB -0.788 41.268 42.059 -0.005 0.000 1.493 241 L HN 0.112 nan 8.230 nan 0.000 0.415 242 N N -0.051 118.646 118.700 -0.005 0.000 2.571 242 N HA 0.176 4.916 4.740 -0.000 0.000 0.286 242 N C -0.049 175.459 175.510 -0.004 0.000 1.138 242 N CA -0.854 52.194 53.050 -0.004 0.000 0.859 242 N CB 1.088 39.572 38.487 -0.004 0.000 1.414 242 N HN 0.360 nan 8.380 nan 0.000 0.529 243 E N -0.433 119.765 120.200 -0.004 0.000 2.885 243 E HA -0.393 3.957 4.350 -0.000 0.000 0.267 243 E C -0.952 175.646 176.600 -0.003 0.000 1.100 243 E CA 1.565 57.963 56.400 -0.003 0.000 0.779 243 E CB -1.396 28.302 29.700 -0.003 0.000 1.383 243 E HN 0.777 nan 8.360 nan 0.000 0.443 244 E N 0.000 120.198 120.200 -0.004 0.000 2.725 244 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 244 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 244 E CB 0.000 29.698 29.700 -0.004 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440