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 2glf_1_C DATA FIRST_RESID 3 DATA SEQUENCE KXERKNVWHH RKKEEIEAFS KEYXEFXSKA KTERXTVKEI KRILDESGFV DATA SEQUENCE PLEDFAGDPX NXTVYAVNRG KAIAAFRVVD DLKRGLNLVV AHIDSPRLDF DATA SEQUENCE KPNPLIEDEQ IALFKTHYYG GIKKYHWLSI PLEIHGVLFK NDGTEIEIHI DATA SEQUENCE GDKPEDPVFT IPDLLPHLDK EDAKISEKFK GENLXLIAGT IPLSGEEKEA DATA SEQUENCE VKTNVLKILN EXYGITEEDF VSGEIEVVPA FSPREVGXDR SLIGAYGQDD DATA SEQUENCE RICAYTALRA LLSANPEKSI GVIFFDKEEI GSDGNTGAKA RFYLKALRQI DATA SEQUENCE LKXQGAKDSE FVLDEVLENT SVISGDVCAA VNPPYKDVHD LHNAPKLGYG DATA SEQUENCE VALVKYTGAR GKYSTNDAHA EFVARVRKVL NEQGVIWQVA TLGKVDQGGG DATA SEQUENCE GTIAKFFAER GSDVIDXGPA LLGXHSPFEI SSKADLFETY VAYRSLXEKL 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.597 176.600 -0.005 0.000 0.988 3 K CA 0.000 56.288 56.287 0.002 0.000 0.838 3 K CB 0.000 32.502 32.500 0.003 0.000 1.064 6 R N 0.926 121.411 120.500 -0.025 0.000 2.490 6 R HA 0.463 4.804 4.340 0.002 0.000 0.278 6 R C -0.251 176.156 176.300 0.178 0.000 1.069 6 R CA -0.788 55.332 56.100 0.032 0.000 1.080 6 R CB 0.757 31.093 30.300 0.059 0.000 1.030 6 R HN 0.353 nan 8.270 nan 0.000 0.491 7 K N 2.154 122.614 120.400 0.100 0.000 2.164 7 K HA 0.162 4.484 4.320 0.002 0.000 0.258 7 K C -0.452 176.122 176.600 -0.044 0.000 0.951 7 K CA -0.735 55.603 56.287 0.085 0.000 0.844 7 K CB 1.489 33.954 32.500 -0.058 0.000 1.099 7 K HN 0.486 nan 8.250 nan 0.000 0.435 8 N N 2.590 121.198 118.700 -0.154 0.000 2.414 8 N HA 0.014 4.756 4.740 0.002 0.000 0.256 8 N C 1.028 176.432 175.510 -0.177 0.000 1.029 8 N CA -0.011 52.720 53.050 -0.532 0.000 0.948 8 N CB 1.092 39.151 38.487 -0.713 0.000 1.102 8 N HN 0.195 nan 8.380 nan 0.000 0.496 9 V N 4.176 123.965 119.914 -0.209 0.000 2.370 9 V HA -0.271 3.851 4.120 0.002 0.000 0.252 9 V C 1.441 177.453 176.094 -0.137 0.000 1.068 9 V CA 1.783 63.996 62.300 -0.146 0.000 1.061 9 V CB -0.611 31.049 31.823 -0.271 0.000 0.656 9 V HN 0.742 nan 8.190 nan 0.000 0.455 10 W N -0.633 120.549 121.300 -0.197 0.000 2.387 10 W HA -0.123 4.538 4.660 0.002 0.000 0.272 10 W C 2.177 178.646 176.519 -0.084 0.000 1.224 10 W CA 1.272 58.516 57.345 -0.168 0.000 1.210 10 W CB -0.433 28.881 29.460 -0.242 0.000 1.125 10 W HN 0.398 nan 8.180 nan 0.000 0.572 11 H N -2.465 116.602 119.070 -0.006 0.000 2.517 11 H HA 0.111 4.669 4.556 0.003 0.000 0.282 11 H C 0.420 175.391 175.328 -0.596 0.000 1.023 11 H CA 0.350 56.237 56.048 -0.269 0.000 1.169 11 H CB 0.116 29.665 29.762 -0.355 0.000 1.454 11 H HN 0.221 nan 8.280 nan 0.000 0.556 12 H N -0.930 118.197 119.070 0.096 0.000 3.233 12 H HA 0.247 4.804 4.556 0.002 0.000 0.252 12 H C 0.762 176.101 175.328 0.018 0.000 1.175 12 H CA 0.035 56.108 56.048 0.042 0.000 1.018 12 H CB 0.980 30.752 29.762 0.016 0.000 2.006 12 H HN 0.171 nan 8.280 nan 0.000 0.714 13 R N 0.706 121.251 120.500 0.076 0.000 2.539 13 R HA 0.146 4.487 4.340 0.002 0.000 0.342 13 R C -0.250 176.029 176.300 -0.035 0.000 0.941 13 R CA -0.175 55.948 56.100 0.039 0.000 1.146 13 R CB 1.236 31.561 30.300 0.042 0.000 1.541 13 R HN 0.100 nan 8.270 nan 0.000 0.525 14 K N 1.588 121.976 120.400 -0.020 0.000 5.384 14 K HA -0.125 4.196 4.320 0.002 0.000 0.808 14 K C 0.870 177.427 176.600 -0.072 0.000 1.522 14 K CA 0.589 56.855 56.287 -0.034 0.000 1.573 14 K CB -0.179 32.298 32.500 -0.039 0.000 2.342 14 K HN 0.244 nan 8.250 nan 0.000 0.297 15 K N 1.908 122.324 120.400 0.026 0.000 2.144 15 K HA -0.292 4.030 4.320 0.002 0.000 0.209 15 K C 1.401 178.003 176.600 0.003 0.000 1.047 15 K CA 2.060 58.398 56.287 0.085 0.000 0.927 15 K CB -0.104 32.489 32.500 0.154 0.000 0.716 15 K HN 0.713 nan 8.250 nan 0.000 0.454 16 E N 1.849 122.038 120.200 -0.018 0.000 2.150 16 E HA -0.196 4.156 4.350 0.002 0.000 0.193 16 E C 1.544 178.100 176.600 -0.073 0.000 0.985 16 E CA 1.283 57.669 56.400 -0.023 0.000 0.814 16 E CB -0.191 29.507 29.700 -0.004 0.000 0.752 16 E HN 0.611 nan 8.360 nan 0.000 0.466 17 E N 0.683 120.784 120.200 -0.166 0.000 2.158 17 E HA -0.001 4.351 4.350 0.002 0.000 0.191 17 E C 2.372 178.653 176.600 -0.532 0.000 0.982 17 E CA 0.619 56.856 56.400 -0.271 0.000 0.823 17 E CB -0.070 29.445 29.700 -0.307 0.000 0.766 17 E HN 0.308 nan 8.360 nan 0.000 0.468 18 I N 1.398 121.582 120.570 -0.643 0.000 2.163 18 I HA -0.234 3.938 4.170 0.002 0.000 0.240 18 I C 2.521 178.555 176.117 -0.140 0.000 1.081 18 I CA 0.939 61.883 61.300 -0.594 0.000 1.353 18 I CB -0.173 37.502 38.000 -0.543 0.000 1.054 18 I HN 0.010 nan 8.210 nan 0.000 0.407 19 E N 1.023 121.192 120.200 -0.052 0.000 2.070 19 E HA -0.265 4.086 4.350 0.002 0.000 0.197 19 E C 2.302 178.935 176.600 0.055 0.000 1.004 19 E CA 1.709 58.133 56.400 0.042 0.000 0.805 19 E CB -0.350 29.380 29.700 0.051 0.000 0.744 19 E HN 0.504 nan 8.360 nan 0.000 0.451 20 A N 0.544 123.391 122.820 0.044 0.000 1.883 20 A HA -0.205 4.117 4.320 0.002 0.000 0.217 20 A C 2.144 179.800 177.584 0.121 0.000 1.186 20 A CA 1.507 53.589 52.037 0.075 0.000 0.624 20 A CB -0.924 18.124 19.000 0.081 0.000 0.822 20 A HN 0.292 nan 8.150 nan 0.000 0.444 21 F N 1.011 120.980 119.950 0.032 0.000 2.171 21 F HA -0.121 4.408 4.527 0.002 0.000 0.300 21 F C 2.654 178.532 175.800 0.129 0.000 1.090 21 F CA 1.575 59.645 58.000 0.115 0.000 1.293 21 F CB -0.221 38.929 39.000 0.250 0.000 1.013 21 F HN 0.197 nan 8.300 nan 0.000 0.486 22 S N 0.121 115.924 115.700 0.172 0.000 2.356 22 S HA -0.187 4.284 4.470 0.002 0.000 0.223 22 S C 1.958 176.598 174.600 0.066 0.000 1.032 22 S CA 1.355 59.639 58.200 0.139 0.000 1.005 22 S CB -0.245 63.039 63.200 0.140 0.000 0.867 22 S HN 0.359 nan 8.310 nan 0.000 0.449 23 K N 0.979 121.398 120.400 0.031 0.000 2.097 23 K HA -0.119 4.202 4.320 0.002 0.000 0.206 23 K C 2.074 178.637 176.600 -0.061 0.000 1.049 23 K CA 1.314 57.597 56.287 -0.005 0.000 0.933 23 K CB -0.192 32.313 32.500 0.008 0.000 0.717 23 K HN 0.460 nan 8.250 nan 0.000 0.442 24 E N -0.007 120.139 120.200 -0.090 0.000 2.106 24 E HA -0.158 4.193 4.350 0.002 0.000 0.192 24 E C 0.827 177.242 176.600 -0.308 0.000 0.984 24 E CA 0.641 56.958 56.400 -0.139 0.000 0.806 24 E CB -0.171 29.453 29.700 -0.127 0.000 0.750 24 E HN 0.208 nan 8.360 nan 0.000 0.458 31 K N 1.698 121.909 120.400 -0.314 0.000 2.262 31 K HA 0.526 4.847 4.320 0.002 0.000 0.200 31 K C 0.851 177.211 176.600 -0.400 0.000 1.058 31 K CA 0.766 56.853 56.287 -0.332 0.000 0.974 31 K CB 0.177 32.468 32.500 -0.348 0.000 0.910 31 K HN 0.372 nan 8.250 nan 0.000 0.484 32 A N 2.535 125.006 122.820 -0.583 0.000 2.915 32 A HA 0.091 4.412 4.320 0.002 0.000 0.292 32 A C 0.293 177.709 177.584 -0.280 0.000 1.632 32 A CA -0.001 51.728 52.037 -0.513 0.000 1.337 32 A CB -0.184 18.317 19.000 -0.831 0.000 1.111 32 A HN 0.178 nan 8.150 nan 0.000 0.569 33 K N 0.648 120.927 120.400 -0.202 0.000 2.353 33 K HA 0.094 4.415 4.320 0.002 0.000 0.195 33 K C 0.214 176.836 176.600 0.036 0.000 1.031 33 K CA 0.888 57.151 56.287 -0.039 0.000 1.079 33 K CB 0.442 32.880 32.500 -0.103 0.000 0.857 33 K HN 0.749 nan 8.250 nan 0.000 0.535 34 T N -1.871 112.645 114.554 -0.063 0.000 2.853 34 T HA 0.090 4.442 4.350 0.002 0.000 0.311 34 T C 0.817 175.485 174.700 -0.054 0.000 1.307 34 T CA -0.886 61.195 62.100 -0.031 0.000 1.019 34 T CB 2.061 70.894 68.868 -0.059 0.000 1.264 34 T HN 0.009 nan 8.240 nan 0.000 0.497 35 E N 1.444 121.623 120.200 -0.034 0.000 2.160 35 E HA -0.134 4.217 4.350 0.002 0.000 0.195 35 E C 0.578 177.160 176.600 -0.029 0.000 0.991 35 E CA 0.728 57.117 56.400 -0.018 0.000 0.810 35 E CB -0.224 29.481 29.700 0.008 0.000 0.742 35 E HN 0.662 nan 8.360 nan 0.000 0.466 39 V N 2.957 122.858 119.914 -0.022 0.000 2.255 39 V HA -0.204 3.917 4.120 0.002 0.000 0.247 39 V C 2.546 178.626 176.094 -0.023 0.000 1.051 39 V CA 2.631 64.932 62.300 0.002 0.000 1.018 39 V CB -0.542 31.283 31.823 0.002 0.000 0.641 39 V HN 0.463 nan 8.190 nan 0.000 0.445 40 K N 0.014 120.394 120.400 -0.033 0.000 2.074 40 K HA -0.300 4.022 4.320 0.002 0.000 0.209 40 K C 2.134 178.710 176.600 -0.040 0.000 1.048 40 K CA 2.217 58.482 56.287 -0.037 0.000 0.926 40 K CB -0.141 32.336 32.500 -0.038 0.000 0.713 40 K HN 0.444 nan 8.250 nan 0.000 0.444 41 E N 1.045 121.216 120.200 -0.048 0.000 2.107 41 E HA -0.081 4.271 4.350 0.002 0.000 0.191 41 E C 1.797 178.455 176.600 0.096 0.000 0.982 41 E CA 1.179 57.570 56.400 -0.015 0.000 0.809 41 E CB -0.126 29.489 29.700 -0.142 0.000 0.756 41 E HN 0.460 nan 8.360 nan 0.000 0.459 42 I N 0.246 120.880 120.570 0.106 0.000 2.546 42 I HA -0.177 3.994 4.170 0.002 0.000 0.255 42 I C 2.421 178.490 176.117 -0.079 0.000 1.163 42 I CA 0.893 62.247 61.300 0.090 0.000 1.457 42 I CB -0.193 37.878 38.000 0.119 0.000 1.092 42 I HN 0.105 nan 8.210 nan 0.000 0.434 43 K N 1.848 122.170 120.400 -0.129 0.000 2.007 43 K HA -0.173 4.148 4.320 0.002 0.000 0.206 43 K C 2.365 178.877 176.600 -0.146 0.000 1.047 43 K CA 1.279 57.404 56.287 -0.270 0.000 0.937 43 K CB -0.042 32.324 32.500 -0.225 0.000 0.718 43 K HN 0.253 nan 8.250 nan 0.000 0.438 44 R N 0.492 120.963 120.500 -0.048 0.000 2.127 44 R HA -0.098 4.243 4.340 0.002 0.000 0.238 44 R C 2.041 178.354 176.300 0.021 0.000 1.134 44 R CA 1.708 57.811 56.100 0.005 0.000 0.975 44 R CB -0.685 29.624 30.300 0.015 0.000 0.865 44 R HN 0.237 nan 8.270 nan 0.000 0.447 45 I N 0.930 121.505 120.570 0.010 0.000 2.439 45 I HA -0.172 3.999 4.170 0.002 0.000 0.251 45 I C 2.171 178.287 176.117 -0.001 0.000 1.139 45 I CA 0.978 62.292 61.300 0.024 0.000 1.438 45 I CB -0.114 37.905 38.000 0.032 0.000 1.085 45 I HN 0.164 nan 8.210 nan 0.000 0.427 46 L N 0.013 121.175 121.223 -0.102 0.000 2.131 46 L HA -0.146 4.195 4.340 0.002 0.000 0.206 46 L C 2.090 179.073 176.870 0.188 0.000 1.087 46 L CA 0.954 55.685 54.840 -0.182 0.000 0.767 46 L CB -0.493 41.240 42.059 -0.542 0.000 0.917 46 L HN 0.231 nan 8.230 nan 0.000 0.441 47 D N 0.154 120.644 120.400 0.151 0.000 2.097 47 D HA -0.106 4.536 4.640 0.002 0.000 0.195 47 D C 1.011 177.444 176.300 0.222 0.000 0.989 47 D CA 0.919 55.070 54.000 0.252 0.000 0.827 47 D CB 0.044 40.952 40.800 0.179 0.000 0.966 47 D HN 0.412 nan 8.370 nan 0.000 0.456 48 E N -0.096 120.200 120.200 0.161 0.000 2.585 48 E HA 0.080 4.432 4.350 0.002 0.000 0.256 48 E C 0.827 177.553 176.600 0.209 0.000 1.383 48 E CA 0.124 56.611 56.400 0.144 0.000 1.029 48 E CB 0.506 30.269 29.700 0.104 0.000 1.044 48 E HN -0.105 nan 8.360 nan 0.000 0.595 49 S N -1.184 114.624 115.700 0.180 0.000 2.868 49 S HA -0.269 4.203 4.470 0.002 0.000 0.270 49 S C 1.035 175.763 174.600 0.214 0.000 1.300 49 S CA 0.982 59.318 58.200 0.227 0.000 1.362 49 S CB -1.563 61.845 63.200 0.346 0.000 1.685 49 S HN 1.072 nan 8.310 nan 0.000 0.682 50 G N -0.118 108.810 108.800 0.213 0.000 2.137 50 G HA2 -0.273 3.689 3.960 0.002 0.000 0.237 50 G HA3 -0.273 3.689 3.960 0.002 0.000 0.237 50 G C -0.101 174.872 174.900 0.121 0.000 1.002 50 G CA 0.194 45.372 45.100 0.131 0.000 0.702 50 G HN 0.595 nan 8.290 nan 0.000 0.515 51 F N -0.255 119.797 119.950 0.171 0.000 2.380 51 F HA 0.633 5.162 4.527 0.003 0.000 0.325 51 F C 0.982 176.904 175.800 0.202 0.000 1.136 51 F CA -0.123 58.010 58.000 0.222 0.000 1.171 51 F CB 1.584 40.808 39.000 0.372 0.000 1.230 51 F HN 0.347 nan 8.300 nan 0.000 0.554 52 V N -0.470 119.578 119.914 0.223 0.000 2.962 52 V HA 0.634 4.756 4.120 0.002 0.000 0.313 52 V C -2.957 172.907 176.094 -0.384 0.000 1.099 52 V CA -3.126 59.171 62.300 -0.005 0.000 0.971 52 V CB 1.762 33.639 31.823 0.090 0.000 1.028 52 V HN 0.422 nan 8.190 nan 0.000 0.430 53 P HA 0.134 nan 4.420 nan 0.000 0.267 53 P C 0.533 177.732 177.300 -0.168 0.000 1.200 53 P CA -0.120 62.665 63.100 -0.525 0.000 0.772 53 P CB 0.625 32.190 31.700 -0.224 0.000 0.855 54 L N 4.031 125.194 121.223 -0.100 0.000 2.141 54 L HA -0.148 4.193 4.340 0.002 0.000 0.209 54 L C 1.738 178.637 176.870 0.048 0.000 1.094 54 L CA 1.750 56.588 54.840 -0.004 0.000 0.763 54 L CB -1.287 40.784 42.059 0.021 0.000 0.908 54 L HN 0.425 nan 8.230 nan 0.000 0.437 55 E N -1.787 118.436 120.200 0.039 0.000 2.347 55 E HA -0.121 4.231 4.350 0.002 0.000 0.196 55 E C 0.035 176.668 176.600 0.055 0.000 1.008 55 E CA 1.042 57.473 56.400 0.052 0.000 0.852 55 E CB -0.218 29.513 29.700 0.052 0.000 0.783 55 E HN 0.473 nan 8.360 nan 0.000 0.505 56 D N -0.108 120.325 120.400 0.055 0.000 2.696 56 D HA 0.083 4.725 4.640 0.002 0.000 0.269 56 D C 0.176 176.525 176.300 0.082 0.000 1.319 56 D CA -0.376 53.653 54.000 0.049 0.000 0.826 56 D CB -0.033 40.782 40.800 0.025 0.000 1.086 56 D HN 0.067 nan 8.370 nan 0.000 0.481 57 F N 2.452 122.381 119.950 -0.036 0.000 2.009 57 F HA 0.038 4.567 4.527 0.003 0.000 0.293 57 F C 1.768 177.552 175.800 -0.026 0.000 1.156 57 F CA 1.950 59.930 58.000 -0.035 0.000 1.168 57 F CB -0.266 38.713 39.000 -0.035 0.000 0.981 57 F HN 0.132 nan 8.300 nan 0.000 0.475 58 A N -0.285 122.319 122.820 -0.361 0.000 2.829 58 A HA -0.151 4.170 4.320 0.002 0.000 0.267 58 A C 1.041 178.207 177.584 -0.695 0.000 1.370 58 A CA 1.098 52.886 52.037 -0.416 0.000 0.900 58 A CB -2.363 16.500 19.000 -0.228 0.000 1.044 58 A HN 0.968 nan 8.150 nan 0.000 0.691 59 G N -1.070 106.785 108.800 -1.575 0.000 2.940 59 G HA2 0.483 4.444 3.960 0.002 0.000 0.164 59 G HA3 0.483 4.444 3.960 0.002 0.000 0.164 59 G C -0.408 174.309 174.900 -0.305 0.000 1.326 59 G CA 0.439 44.949 45.100 -0.983 0.000 1.020 59 G HN 0.527 nan 8.290 nan 0.000 0.586 60 D N 1.608 122.036 120.400 0.046 0.000 2.336 60 D HA 0.311 4.952 4.640 0.002 0.000 0.249 60 D C -1.463 175.043 176.300 0.344 0.000 1.213 60 D CA -1.652 52.446 54.000 0.163 0.000 0.870 60 D CB 0.890 41.751 40.800 0.101 0.000 1.076 60 D HN 0.022 nan 8.370 nan 0.000 0.483 66 V N 0.510 120.517 119.914 0.154 0.000 3.181 66 V HA 1.083 5.204 4.120 0.002 0.000 0.314 66 V C -0.977 175.381 176.094 0.439 0.000 1.173 66 V CA -1.575 60.857 62.300 0.220 0.000 1.052 66 V CB 1.634 33.436 31.823 -0.035 0.000 1.123 66 V HN 1.235 nan 8.190 nan 0.000 0.454 67 Y N -1.205 119.253 120.300 0.264 0.000 2.581 67 Y HA 0.948 5.500 4.550 0.003 0.000 0.337 67 Y C -0.684 175.331 175.900 0.191 0.000 1.108 67 Y CA -1.140 57.063 58.100 0.173 0.000 1.033 67 Y CB 1.233 39.725 38.460 0.052 0.000 1.318 67 Y HN 1.136 nan 8.280 nan 0.000 0.459 68 A N 2.166 125.264 122.820 0.464 0.000 2.343 68 A HA 0.744 5.065 4.320 0.002 0.000 0.308 68 A C -1.735 176.153 177.584 0.506 0.000 1.092 68 A CA -0.853 51.455 52.037 0.453 0.000 0.751 68 A CB 1.139 20.408 19.000 0.448 0.000 1.203 68 A HN 0.725 nan 8.150 nan 0.000 0.452 69 V N 3.889 124.024 119.914 0.368 0.000 2.350 69 V HA 0.155 4.276 4.120 0.002 0.000 0.276 69 V C 1.290 177.384 176.094 -0.000 0.000 1.028 69 V CA -0.208 62.201 62.300 0.181 0.000 0.860 69 V CB 0.711 32.631 31.823 0.163 0.000 0.990 69 V HN 1.142 nan 8.190 nan 0.000 0.453 70 N N 4.255 122.752 118.700 -0.339 0.000 2.030 70 N HA 0.021 4.763 4.740 0.002 0.000 0.194 70 N C 0.924 176.296 175.510 -0.230 0.000 1.074 70 N CA 1.068 53.759 53.050 -0.599 0.000 0.860 70 N CB 0.167 38.056 38.487 -0.996 0.000 1.055 70 N HN 0.577 nan 8.380 nan 0.000 0.429 71 R N -1.285 119.109 120.500 -0.175 0.000 2.688 71 R HA 0.212 4.553 4.340 0.002 0.000 0.396 71 R C -0.102 176.174 176.300 -0.039 0.000 1.081 71 R CA 0.347 56.400 56.100 -0.079 0.000 1.093 71 R CB 1.262 31.518 30.300 -0.074 0.000 1.338 71 R HN 0.582 nan 8.270 nan 0.000 0.613 72 G N 1.337 110.119 108.800 -0.031 0.000 2.162 72 G HA2 -0.350 3.611 3.960 0.002 0.000 0.260 72 G HA3 -0.350 3.611 3.960 0.002 0.000 0.260 72 G C 0.735 175.626 174.900 -0.014 0.000 0.976 72 G CA 0.668 45.765 45.100 -0.005 0.000 0.655 72 G HN 0.390 nan 8.290 nan 0.000 0.533 73 K N -0.583 119.797 120.400 -0.033 0.000 2.450 73 K HA 0.620 4.942 4.320 0.002 0.000 0.206 73 K C 0.689 177.290 176.600 0.001 0.000 1.148 73 K CA 0.653 56.931 56.287 -0.015 0.000 1.014 73 K CB 1.372 33.862 32.500 -0.017 0.000 0.966 73 K HN 0.749 nan 8.250 nan 0.000 0.566 74 A N 1.343 124.134 122.820 -0.049 0.000 2.556 74 A HA 0.796 5.118 4.320 0.002 0.000 0.294 74 A C -1.722 175.843 177.584 -0.032 0.000 1.091 74 A CA -0.640 51.375 52.037 -0.038 0.000 0.704 74 A CB 1.636 20.563 19.000 -0.120 0.000 1.300 74 A HN 0.153 nan 8.150 nan 0.000 0.406 75 I N -0.186 120.428 120.570 0.074 0.000 2.787 75 I HA 0.654 4.825 4.170 0.002 0.000 0.294 75 I C -0.866 175.270 176.117 0.031 0.000 1.365 75 I CA -0.548 60.828 61.300 0.126 0.000 1.029 75 I CB 1.999 40.042 38.000 0.072 0.000 1.313 75 I HN 1.074 nan 8.210 nan 0.000 0.431 76 A N 5.437 128.304 122.820 0.077 0.000 2.355 76 A HA 0.967 5.289 4.320 0.002 0.000 0.317 76 A C -1.224 176.145 177.584 -0.357 0.000 1.094 76 A CA -0.301 51.563 52.037 -0.289 0.000 0.764 76 A CB 1.685 20.576 19.000 -0.181 0.000 1.230 76 A HN 1.000 nan 8.150 nan 0.000 0.448 77 A N 1.728 124.103 122.820 -0.742 0.000 2.375 77 A HA 0.803 5.125 4.320 0.002 0.000 0.295 77 A C -1.210 176.022 177.584 -0.586 0.000 1.066 77 A CA -0.348 51.430 52.037 -0.432 0.000 0.722 77 A CB 0.471 19.221 19.000 -0.418 0.000 1.206 77 A HN 0.724 nan 8.150 nan 0.000 0.435 78 F N 0.418 120.444 119.950 0.127 0.000 2.579 78 F HA 0.713 5.241 4.527 0.002 0.000 0.324 78 F C 0.779 176.663 175.800 0.139 0.000 1.058 78 F CA -0.675 57.373 58.000 0.080 0.000 0.944 78 F CB 2.233 41.226 39.000 -0.012 0.000 1.245 78 F HN 0.499 nan 8.300 nan 0.000 0.477 79 R N 1.245 121.895 120.500 0.251 0.000 2.547 79 R HA 0.436 4.777 4.340 0.002 0.000 0.280 79 R C -1.685 174.650 176.300 0.057 0.000 1.630 79 R CA -0.421 55.740 56.100 0.101 0.000 1.470 79 R CB 1.437 31.786 30.300 0.083 0.000 1.178 79 R HN 0.402 nan 8.270 nan 0.000 0.591 80 V N 3.339 123.258 119.914 0.008 0.000 2.470 80 V HA 0.053 4.175 4.120 0.002 0.000 0.276 80 V C 0.985 177.050 176.094 -0.047 0.000 1.040 80 V CA 0.042 62.316 62.300 -0.043 0.000 1.008 80 V CB 1.275 33.021 31.823 -0.128 0.000 0.990 80 V HN 0.539 nan 8.190 nan 0.000 0.477 81 V N 0.387 120.285 119.914 -0.028 0.000 3.017 81 V HA 0.614 4.736 4.120 0.002 0.000 0.354 81 V C -0.257 175.826 176.094 -0.018 0.000 1.389 81 V CA -0.109 62.179 62.300 -0.020 0.000 1.163 81 V CB 0.253 32.070 31.823 -0.011 0.000 1.178 81 V HN 0.808 nan 8.190 nan 0.000 0.547 82 D N -0.429 119.954 120.400 -0.027 0.000 2.809 82 D HA 0.135 4.776 4.640 0.002 0.000 0.336 82 D C -1.723 174.555 176.300 -0.037 0.000 1.367 82 D CA -0.328 53.657 54.000 -0.025 0.000 0.815 82 D CB 1.997 42.785 40.800 -0.020 0.000 1.381 82 D HN 0.174 nan 8.370 nan 0.000 0.471 83 D N 1.573 121.953 120.400 -0.033 0.000 2.371 83 D HA 0.100 4.742 4.640 0.002 0.000 0.256 83 D C 1.565 177.833 176.300 -0.054 0.000 1.193 83 D CA -0.050 53.925 54.000 -0.042 0.000 0.881 83 D CB 0.837 41.618 40.800 -0.032 0.000 1.143 83 D HN 0.325 nan 8.370 nan 0.000 0.473 84 L N 3.780 124.958 121.223 -0.074 0.000 2.349 84 L HA -0.187 4.154 4.340 0.002 0.000 0.220 84 L C 2.184 179.007 176.870 -0.079 0.000 1.130 84 L CA 0.929 55.717 54.840 -0.088 0.000 0.791 84 L CB -0.188 41.793 42.059 -0.130 0.000 0.918 84 L HN 0.379 nan 8.230 nan 0.000 0.444 85 K N -0.062 120.294 120.400 -0.073 0.000 2.281 85 K HA -0.147 4.175 4.320 0.002 0.000 0.203 85 K C 1.920 178.483 176.600 -0.062 0.000 1.046 85 K CA 0.942 57.183 56.287 -0.076 0.000 0.938 85 K CB -0.063 32.397 32.500 -0.067 0.000 0.737 85 K HN 0.332 nan 8.250 nan 0.000 0.458 86 R N 0.292 120.763 120.500 -0.048 0.000 2.299 86 R HA 0.052 4.393 4.340 0.002 0.000 0.197 86 R C 0.535 176.817 176.300 -0.030 0.000 0.971 86 R CA 0.412 56.491 56.100 -0.035 0.000 1.030 86 R CB 0.241 30.525 30.300 -0.026 0.000 0.932 86 R HN 0.273 nan 8.270 nan 0.000 0.477 87 G N 0.633 109.411 108.800 -0.036 0.000 2.746 87 G HA2 -0.188 3.773 3.960 0.002 0.000 0.685 87 G HA3 -0.188 3.773 3.960 0.002 0.000 0.685 87 G C -0.871 174.027 174.900 -0.003 0.000 1.350 87 G CA -1.020 44.067 45.100 -0.022 0.000 0.837 87 G HN -0.034 nan 8.290 nan 0.000 0.564 88 L N 0.223 121.459 121.223 0.022 0.000 2.304 88 L HA 0.662 5.003 4.340 0.002 0.000 0.268 88 L C 0.028 176.928 176.870 0.050 0.000 1.010 88 L CA -1.033 53.836 54.840 0.049 0.000 0.813 88 L CB 1.887 44.008 42.059 0.102 0.000 1.315 88 L HN 0.651 nan 8.230 nan 0.000 0.445 89 N N 1.338 120.065 118.700 0.046 0.000 2.623 89 N HA 0.523 5.264 4.740 0.002 0.000 0.256 89 N C -1.096 174.417 175.510 0.005 0.000 1.045 89 N CA -0.136 52.929 53.050 0.026 0.000 0.863 89 N CB 0.963 39.457 38.487 0.012 0.000 1.182 89 N HN 0.390 nan 8.380 nan 0.000 0.523 90 L N 0.878 122.097 121.223 -0.006 0.000 2.325 90 L HA 0.638 4.979 4.340 0.002 0.000 0.278 90 L C -0.145 176.624 176.870 -0.169 0.000 1.023 90 L CA -1.132 53.670 54.840 -0.064 0.000 0.811 90 L CB 2.083 44.143 42.059 0.001 0.000 1.249 90 L HN 0.046 nan 8.230 nan 0.000 0.431 91 V N 4.750 124.518 119.914 -0.242 0.000 2.448 91 V HA 0.677 4.799 4.120 0.002 0.000 0.295 91 V C -0.505 175.414 176.094 -0.291 0.000 1.025 91 V CA -0.463 61.630 62.300 -0.345 0.000 0.859 91 V CB 2.006 33.516 31.823 -0.522 0.000 0.988 91 V HN 0.496 nan 8.190 nan 0.000 0.431 92 V N 4.340 124.096 119.914 -0.262 0.000 2.715 92 V HA 1.100 5.221 4.120 0.002 0.000 0.310 92 V C -0.089 176.056 176.094 0.085 0.000 1.054 92 V CA 0.031 62.264 62.300 -0.111 0.000 0.928 92 V CB 1.084 32.747 31.823 -0.267 0.000 1.007 92 V HN 1.677 nan 8.190 nan 0.000 0.437 93 A N 2.563 125.567 122.820 0.306 0.000 2.568 93 A HA 0.944 5.266 4.320 0.002 0.000 0.291 93 A C -1.082 176.786 177.584 0.474 0.000 1.159 93 A CA -0.375 51.858 52.037 0.327 0.000 0.679 93 A CB 1.604 20.740 19.000 0.227 0.000 1.285 93 A HN 1.879 nan 8.150 nan 0.000 0.428 94 H N -1.746 117.510 119.070 0.310 0.000 2.622 94 H HA 0.732 5.289 4.556 0.003 0.000 0.363 94 H C -0.129 175.307 175.328 0.179 0.000 1.151 94 H CA -0.490 55.740 56.048 0.304 0.000 1.184 94 H CB 1.040 30.977 29.762 0.291 0.000 1.643 94 H HN 0.674 nan 8.280 nan 0.000 0.531 95 I N -0.991 119.719 120.570 0.234 0.000 3.927 95 I HA 0.265 4.437 4.170 0.002 0.000 0.332 95 I C -0.776 175.424 176.117 0.139 0.000 1.485 95 I CA -0.527 60.825 61.300 0.088 0.000 1.131 95 I CB 0.079 38.094 38.000 0.025 0.000 1.092 95 I HN 0.491 nan 8.210 nan 0.000 0.410 96 D N 1.005 121.578 120.400 0.289 0.000 2.198 96 D HA 0.517 5.159 4.640 0.002 0.000 0.247 96 D C -0.696 175.799 176.300 0.325 0.000 1.010 96 D CA -0.375 53.773 54.000 0.248 0.000 0.880 96 D CB 2.223 43.181 40.800 0.264 0.000 1.209 96 D HN 0.054 nan 8.370 nan 0.000 0.451 97 S N 0.932 116.777 115.700 0.243 0.000 2.595 97 S HA 0.580 5.051 4.470 0.002 0.000 0.281 97 S C -2.739 172.050 174.600 0.315 0.000 1.117 97 S CA -1.210 57.122 58.200 0.220 0.000 0.873 97 S CB 1.938 65.134 63.200 -0.006 0.000 1.108 97 S HN 0.369 nan 8.310 nan 0.000 0.477 98 P HA 0.201 nan 4.420 nan 0.000 0.264 98 P C -0.180 177.348 177.300 0.380 0.000 1.183 98 P CA 0.205 63.429 63.100 0.207 0.000 0.763 98 P CB 0.351 31.997 31.700 -0.090 0.000 0.807 99 R N 2.128 122.761 120.500 0.222 0.000 3.452 99 R HA 0.651 4.993 4.340 0.002 0.000 0.260 99 R C -1.461 174.652 176.300 -0.312 0.000 1.023 99 R CA -0.972 55.109 56.100 -0.031 0.000 0.877 99 R CB 0.732 31.120 30.300 0.146 0.000 1.574 99 R HN 0.135 nan 8.270 nan 0.000 0.409 100 L N 0.971 122.015 121.223 -0.298 0.000 2.385 100 L HA 0.545 4.887 4.340 0.002 0.000 0.273 100 L C -1.379 175.464 176.870 -0.045 0.000 0.990 100 L CA -1.142 53.587 54.840 -0.185 0.000 0.821 100 L CB 2.144 44.063 42.059 -0.234 0.000 1.279 100 L HN 0.488 nan 8.230 nan 0.000 0.412 101 D N 1.495 121.916 120.400 0.036 0.000 2.198 101 D HA 0.437 5.078 4.640 0.002 0.000 0.247 101 D C -0.495 175.913 176.300 0.179 0.000 1.010 101 D CA -0.243 53.781 54.000 0.040 0.000 0.880 101 D CB 1.893 42.703 40.800 0.016 0.000 1.209 101 D HN 0.006 nan 8.370 nan 0.000 0.451 102 F N 1.575 121.450 119.950 -0.125 0.000 2.471 102 F HA 0.124 4.652 4.527 0.002 0.000 0.353 102 F C 1.452 177.196 175.800 -0.093 0.000 1.113 102 F CA -0.281 57.627 58.000 -0.155 0.000 1.262 102 F CB 0.424 39.266 39.000 -0.263 0.000 1.146 102 F HN -0.139 nan 8.300 nan 0.000 0.578 103 K N 4.597 125.023 120.400 0.043 0.000 2.187 103 K HA 0.098 4.419 4.320 0.002 0.000 0.247 103 K C -1.541 175.073 176.600 0.023 0.000 1.019 103 K CA -1.236 55.065 56.287 0.024 0.000 0.893 103 K CB -0.047 32.448 32.500 -0.009 0.000 1.025 103 K HN 0.213 nan 8.250 nan 0.000 0.500 104 P HA -0.106 nan 4.420 nan 0.000 0.215 104 P C -0.190 177.148 177.300 0.064 0.000 1.153 104 P CA 1.395 64.527 63.100 0.053 0.000 0.853 104 P CB 0.266 31.985 31.700 0.033 0.000 0.788 105 N N -0.605 118.106 118.700 0.019 0.000 2.609 105 N HA 0.142 4.883 4.740 0.002 0.000 0.234 105 N C -1.865 173.594 175.510 -0.085 0.000 1.001 105 N CA -1.352 51.700 53.050 0.003 0.000 0.926 105 N CB 1.124 39.618 38.487 0.012 0.000 1.130 105 N HN 0.223 nan 8.380 nan 0.000 0.510 106 P HA 0.064 nan 4.420 nan 0.000 0.232 106 P C 0.421 177.574 177.300 -0.245 0.000 1.170 106 P CA 0.176 63.080 63.100 -0.328 0.000 0.824 106 P CB 1.472 32.773 31.700 -0.665 0.000 0.896 107 L N 1.910 123.011 121.223 -0.203 0.000 2.315 107 L HA 0.275 4.617 4.340 0.002 0.000 0.283 107 L C 0.071 176.865 176.870 -0.127 0.000 1.089 107 L CA -0.522 54.224 54.840 -0.157 0.000 0.833 107 L CB 0.135 42.156 42.059 -0.064 0.000 1.170 107 L HN -0.093 nan 8.230 nan 0.000 0.442 108 I N 1.421 121.894 120.570 -0.162 0.000 3.264 108 I HA 0.602 4.773 4.170 0.002 0.000 0.315 108 I C -0.923 175.119 176.117 -0.125 0.000 1.154 108 I CA -0.760 60.473 61.300 -0.111 0.000 0.962 108 I CB 2.012 39.959 38.000 -0.089 0.000 1.265 108 I HN 0.457 nan 8.210 nan 0.000 0.463 109 E N 0.829 120.977 120.200 -0.086 0.000 2.272 109 E HA 0.538 4.889 4.350 0.002 0.000 0.269 109 E C -2.018 174.546 176.600 -0.060 0.000 0.877 109 E CA -0.547 55.805 56.400 -0.081 0.000 0.755 109 E CB 1.696 31.358 29.700 -0.063 0.000 1.192 109 E HN 0.745 nan 8.360 nan 0.000 0.422 110 D N 2.661 123.027 120.400 -0.057 0.000 2.990 110 D HA 0.127 4.768 4.640 0.002 0.000 0.227 110 D C -0.991 175.288 176.300 -0.036 0.000 1.249 110 D CA -0.180 53.795 54.000 -0.042 0.000 0.891 110 D CB 1.042 41.818 40.800 -0.040 0.000 1.647 110 D HN 0.474 nan 8.370 nan 0.000 0.530 111 E N 2.573 122.756 120.200 -0.028 0.000 2.269 111 E HA -0.245 4.107 4.350 0.002 0.000 0.223 111 E C -0.271 176.314 176.600 -0.026 0.000 1.244 111 E CA 0.856 57.242 56.400 -0.023 0.000 0.713 111 E CB -1.058 28.630 29.700 -0.020 0.000 1.178 111 E HN 0.627 nan 8.360 nan 0.000 0.370 112 Q N -2.385 117.398 119.800 -0.028 0.000 2.487 112 Q HA -0.173 4.168 4.340 0.002 0.000 0.279 112 Q C -0.305 175.674 176.000 -0.036 0.000 1.228 112 Q CA 1.332 57.118 55.803 -0.029 0.000 0.873 112 Q CB -1.209 27.516 28.738 -0.022 0.000 1.260 112 Q HN 0.633 nan 8.270 nan 0.000 0.471 113 I N -0.463 120.078 120.570 -0.048 0.000 2.548 113 I HA 0.591 4.762 4.170 0.002 0.000 0.287 113 I C -0.060 176.000 176.117 -0.094 0.000 1.103 113 I CA -1.051 60.212 61.300 -0.060 0.000 1.049 113 I CB 1.843 39.814 38.000 -0.049 0.000 1.232 113 I HN 0.161 nan 8.210 nan 0.000 0.429 114 A N 7.905 130.651 122.820 -0.124 0.000 2.450 114 A HA 0.732 5.053 4.320 0.002 0.000 0.255 114 A C -0.643 176.773 177.584 -0.280 0.000 1.096 114 A CA 0.230 52.142 52.037 -0.209 0.000 0.778 114 A CB 0.209 19.067 19.000 -0.237 0.000 1.031 114 A HN 0.667 nan 8.150 nan 0.000 0.494 115 L N 1.487 122.510 121.223 -0.334 0.000 2.388 115 L HA 0.520 4.862 4.340 0.002 0.000 0.264 115 L C -1.064 175.540 176.870 -0.444 0.000 0.998 115 L CA -0.320 54.327 54.840 -0.321 0.000 0.817 115 L CB 2.201 44.162 42.059 -0.163 0.000 1.338 115 L HN 0.698 nan 8.230 nan 0.000 0.414 116 F N 1.701 121.469 119.950 -0.303 0.000 2.361 116 F HA 0.392 4.920 4.527 0.002 0.000 0.364 116 F C 0.473 175.972 175.800 -0.502 0.000 1.117 116 F CA -0.815 56.822 58.000 -0.605 0.000 1.071 116 F CB 1.330 39.745 39.000 -0.975 0.000 1.188 116 F HN 0.293 nan 8.300 nan 0.000 0.464 117 K N 1.977 122.233 120.400 -0.240 0.000 2.258 117 K HA 0.396 4.717 4.320 0.002 0.000 0.264 117 K C 0.267 176.770 176.600 -0.161 0.000 1.007 117 K CA -0.301 55.892 56.287 -0.157 0.000 0.941 117 K CB 1.143 33.576 32.500 -0.111 0.000 0.966 117 K HN 0.660 nan 8.250 nan 0.000 0.480 118 T N -1.889 112.637 114.554 -0.048 0.000 2.864 118 T HA 0.264 4.616 4.350 0.002 0.000 0.289 118 T C -1.029 173.709 174.700 0.063 0.000 1.082 118 T CA -0.824 61.296 62.100 0.034 0.000 1.009 118 T CB 1.637 70.541 68.868 0.060 0.000 1.234 118 T HN 0.628 nan 8.240 nan 0.000 0.526 119 H N 1.548 120.614 119.070 -0.008 0.000 3.108 119 H HA 0.260 4.818 4.556 0.003 0.000 0.301 119 H C -1.079 174.204 175.328 -0.075 0.000 1.139 119 H CA -0.896 55.115 56.048 -0.061 0.000 1.552 119 H CB 0.194 29.907 29.762 -0.082 0.000 1.663 119 H HN 0.801 nan 8.280 nan 0.000 0.517 120 Y N 3.549 123.831 120.300 -0.030 0.000 2.903 120 Y HA 0.124 4.676 4.550 0.002 0.000 0.338 120 Y C -1.233 174.727 175.900 0.100 0.000 1.265 120 Y CA -0.291 57.771 58.100 -0.063 0.000 1.532 120 Y CB 0.017 38.358 38.460 -0.197 0.000 1.293 120 Y HN 0.499 nan 8.280 nan 0.000 0.609 121 Y N 4.303 124.652 120.300 0.081 0.000 2.341 121 Y HA 0.585 5.137 4.550 0.003 0.000 0.338 121 Y C 0.331 176.285 175.900 0.089 0.000 0.965 121 Y CA -0.235 57.889 58.100 0.040 0.000 1.108 121 Y CB 1.024 39.483 38.460 -0.001 0.000 1.180 121 Y HN 1.298 nan 8.280 nan 0.000 0.458 122 G N 2.973 111.535 108.800 -0.396 0.000 2.796 122 G HA2 -0.112 3.850 3.960 0.002 0.000 0.571 122 G HA3 -0.112 3.850 3.960 0.002 0.000 0.571 122 G C 0.195 175.093 174.900 -0.003 0.000 1.370 122 G CA -0.505 44.433 45.100 -0.269 0.000 0.856 122 G HN 1.487 nan 8.290 nan 0.000 0.538 123 G N 0.258 109.053 108.800 -0.007 0.000 3.102 123 G HA2 0.567 4.528 3.960 0.002 0.000 0.264 123 G HA3 0.567 4.528 3.960 0.002 0.000 0.264 123 G C 0.894 175.856 174.900 0.102 0.000 0.788 123 G CA 0.474 45.642 45.100 0.114 0.000 2.029 123 G HN 1.455 nan 8.290 nan 0.000 0.608 124 I N -2.745 117.818 120.570 -0.012 0.000 3.156 124 I HA 0.541 4.713 4.170 0.002 0.000 0.306 124 I C -0.042 176.045 176.117 -0.051 0.000 1.048 124 I CA -0.968 60.350 61.300 0.031 0.000 1.207 124 I CB 1.239 39.189 38.000 -0.082 0.000 1.456 124 I HN -0.133 nan 8.210 nan 0.000 0.616 125 K N 2.691 123.083 120.400 -0.014 0.000 2.478 125 K HA 0.268 4.590 4.320 0.002 0.000 0.236 125 K C 0.367 176.682 176.600 -0.476 0.000 1.021 125 K CA -0.500 55.559 56.287 -0.379 0.000 1.010 125 K CB 1.319 33.333 32.500 -0.810 0.000 1.331 125 K HN 0.580 nan 8.250 nan 0.000 0.470 126 K N 0.674 120.868 120.400 -0.345 0.000 2.108 126 K HA -0.295 4.027 4.320 0.002 0.000 0.219 126 K C 1.698 178.144 176.600 -0.256 0.000 1.054 126 K CA 2.454 58.598 56.287 -0.238 0.000 0.945 126 K CB -0.460 31.940 32.500 -0.167 0.000 0.728 126 K HN 0.625 nan 8.250 nan 0.000 0.462 127 Y N -0.984 118.949 120.300 -0.612 0.000 2.569 127 Y HA -0.122 4.430 4.550 0.003 0.000 0.293 127 Y C 1.764 177.508 175.900 -0.259 0.000 1.144 127 Y CA 0.912 58.535 58.100 -0.795 0.000 1.321 127 Y CB -0.662 37.030 38.460 -1.280 0.000 0.982 127 Y HN 0.144 nan 8.280 nan 0.000 0.558 128 H N -1.076 117.796 119.070 -0.331 0.000 2.462 128 H HA -0.059 4.500 4.556 0.004 0.000 0.292 128 H C 0.373 175.573 175.328 -0.213 0.000 1.049 128 H CA 0.873 56.785 56.048 -0.226 0.000 1.334 128 H CB -0.432 29.152 29.762 -0.296 0.000 1.404 128 H HN 0.575 nan 8.280 nan 0.000 0.544 129 W N 0.923 122.228 121.300 0.007 0.000 3.405 129 W HA 0.257 4.918 4.660 0.002 0.000 0.300 129 W C -0.009 176.525 176.519 0.026 0.000 1.286 129 W CA -0.095 57.254 57.345 0.006 0.000 1.762 129 W CB -0.221 29.232 29.460 -0.012 0.000 1.087 129 W HN -0.109 nan 8.180 nan 0.000 0.703 130 L N 0.837 122.170 121.223 0.182 0.000 2.282 130 L HA 0.304 4.645 4.340 0.002 0.000 0.288 130 L C 0.953 177.900 176.870 0.128 0.000 1.033 130 L CA -0.633 54.307 54.840 0.165 0.000 0.807 130 L CB 1.279 43.448 42.059 0.184 0.000 1.209 130 L HN -0.110 nan 8.230 nan 0.000 0.423 131 S N 2.997 118.766 115.700 0.114 0.000 3.783 131 S HA -0.144 4.328 4.470 0.002 0.000 0.360 131 S C -0.356 174.292 174.600 0.081 0.000 1.006 131 S CA 0.855 59.110 58.200 0.092 0.000 1.115 131 S CB -1.646 61.610 63.200 0.093 0.000 0.893 131 S HN 0.659 nan 8.310 nan 0.000 0.475 132 I N -2.570 118.035 120.570 0.059 0.000 2.769 132 I HA 0.741 4.913 4.170 0.002 0.000 0.298 132 I C -2.714 173.387 176.117 -0.027 0.000 1.128 132 I CA -2.916 58.408 61.300 0.040 0.000 1.031 132 I CB 2.358 40.344 38.000 -0.023 0.000 1.235 132 I HN -0.198 nan 8.210 nan 0.000 0.423 133 P HA 0.205 nan 4.420 nan 0.000 0.268 133 P C -1.238 175.973 177.300 -0.150 0.000 1.204 133 P CA 0.033 63.104 63.100 -0.048 0.000 0.768 133 P CB 1.147 32.848 31.700 0.002 0.000 0.842 134 L N 2.889 124.102 121.223 -0.017 0.000 2.354 134 L HA 0.460 4.802 4.340 0.002 0.000 0.269 134 L C 0.615 177.560 176.870 0.126 0.000 1.005 134 L CA -0.552 54.300 54.840 0.020 0.000 0.819 134 L CB 1.494 43.640 42.059 0.145 0.000 1.311 134 L HN 0.387 nan 8.230 nan 0.000 0.423 135 E N 2.053 122.273 120.200 0.033 0.000 2.207 135 E HA 0.572 4.924 4.350 0.002 0.000 0.270 135 E C -1.089 175.420 176.600 -0.152 0.000 0.927 135 E CA -0.793 55.600 56.400 -0.011 0.000 0.799 135 E CB 2.532 32.194 29.700 -0.062 0.000 1.172 135 E HN 0.211 nan 8.360 nan 0.000 0.404 136 I N 2.917 123.295 120.570 -0.320 0.000 2.378 136 I HA 0.309 4.480 4.170 0.002 0.000 0.291 136 I C -0.451 175.264 176.117 -0.670 0.000 0.992 136 I CA -0.440 60.554 61.300 -0.510 0.000 1.154 136 I CB 0.807 38.445 38.000 -0.603 0.000 1.315 136 I HN 0.470 nan 8.210 nan 0.000 0.448 137 H N 3.567 122.424 119.070 -0.354 0.000 2.806 137 H HA 0.791 5.349 4.556 0.002 0.000 0.367 137 H C 0.136 175.207 175.328 -0.428 0.000 1.136 137 H CA -0.571 55.251 56.048 -0.377 0.000 1.178 137 H CB 2.626 32.268 29.762 -0.201 0.000 1.718 137 H HN 0.823 nan 8.280 nan 0.000 0.540 138 G N 0.169 108.761 108.800 -0.347 0.000 2.356 138 G HA2 0.259 4.220 3.960 0.002 0.000 0.288 138 G HA3 0.259 4.220 3.960 0.002 0.000 0.288 138 G C -1.955 172.774 174.900 -0.285 0.000 1.302 138 G CA -0.138 44.792 45.100 -0.283 0.000 0.887 138 G HN 0.537 nan 8.290 nan 0.000 0.521 139 V N 0.007 119.797 119.914 -0.206 0.000 2.823 139 V HA 0.886 5.008 4.120 0.002 0.000 0.312 139 V C -0.797 175.164 176.094 -0.222 0.000 1.072 139 V CA -0.851 61.307 62.300 -0.236 0.000 0.937 139 V CB 1.637 33.332 31.823 -0.212 0.000 1.013 139 V HN 0.817 nan 8.190 nan 0.000 0.430 140 L N 5.418 126.438 121.223 -0.338 0.000 2.370 140 L HA 0.641 4.982 4.340 0.002 0.000 0.266 140 L C -1.507 175.125 176.870 -0.396 0.000 1.002 140 L CA -0.461 54.229 54.840 -0.250 0.000 0.818 140 L CB 2.302 44.185 42.059 -0.292 0.000 1.325 140 L HN 0.553 nan 8.230 nan 0.000 0.418 141 F N 1.487 121.388 119.950 -0.083 0.000 2.449 141 F HA 0.423 4.951 4.527 0.002 0.000 0.342 141 F C 0.316 176.080 175.800 -0.061 0.000 1.127 141 F CA -0.765 57.201 58.000 -0.056 0.000 0.975 141 F CB 1.621 40.598 39.000 -0.039 0.000 1.146 141 F HN 0.220 nan 8.300 nan 0.000 0.444 142 K N 1.539 121.986 120.400 0.078 0.000 2.202 142 K HA 0.067 4.388 4.320 0.002 0.000 0.264 142 K C 0.886 177.529 176.600 0.073 0.000 1.010 142 K CA -0.319 55.991 56.287 0.039 0.000 0.940 142 K CB 0.768 33.274 32.500 0.010 0.000 0.983 142 K HN 0.545 nan 8.250 nan 0.000 0.475 143 N N 2.532 121.257 118.700 0.043 0.000 2.069 143 N HA -0.267 4.475 4.740 0.002 0.000 0.196 143 N C 1.064 176.598 175.510 0.041 0.000 1.024 143 N CA 2.432 55.505 53.050 0.038 0.000 0.869 143 N CB -0.234 38.266 38.487 0.022 0.000 1.035 143 N HN 0.686 nan 8.380 nan 0.000 0.434 144 D N -2.363 118.061 120.400 0.039 0.000 2.265 144 D HA -0.002 4.639 4.640 0.002 0.000 0.208 144 D C 1.399 177.731 176.300 0.054 0.000 0.977 144 D CA 1.516 55.538 54.000 0.037 0.000 0.871 144 D CB -0.511 40.307 40.800 0.030 0.000 0.925 144 D HN 0.443 nan 8.370 nan 0.000 0.485 145 G N -1.649 107.205 108.800 0.090 0.000 2.296 145 G HA2 -0.214 3.747 3.960 0.002 0.000 0.188 145 G HA3 -0.214 3.747 3.960 0.002 0.000 0.188 145 G C 0.412 175.440 174.900 0.213 0.000 1.000 145 G CA -0.020 45.164 45.100 0.141 0.000 0.672 145 G HN 0.416 nan 8.290 nan 0.000 0.483 146 T N 1.597 116.223 114.554 0.120 0.000 2.933 146 T HA 0.323 4.675 4.350 0.002 0.000 0.306 146 T C 0.222 174.916 174.700 -0.011 0.000 1.045 146 T CA 0.912 63.047 62.100 0.059 0.000 1.143 146 T CB 1.325 70.203 68.868 0.016 0.000 1.003 146 T HN 0.430 nan 8.240 nan 0.000 0.540 147 E N 2.435 122.566 120.200 -0.115 0.000 2.216 147 E HA 0.455 4.807 4.350 0.002 0.000 0.279 147 E C -0.802 175.608 176.600 -0.317 0.000 0.997 147 E CA -0.556 55.568 56.400 -0.460 0.000 0.817 147 E CB 0.647 30.146 29.700 -0.335 0.000 1.096 147 E HN 0.520 nan 8.360 nan 0.000 0.393 148 I N 4.183 124.515 120.570 -0.397 0.000 2.468 148 I HA 0.180 4.352 4.170 0.002 0.000 0.284 148 I C -0.325 175.683 176.117 -0.182 0.000 1.038 148 I CA -0.511 60.680 61.300 -0.182 0.000 1.083 148 I CB 1.687 39.628 38.000 -0.099 0.000 1.223 148 I HN 0.434 nan 8.210 nan 0.000 0.443 149 E N 6.535 126.693 120.200 -0.069 0.000 2.331 149 E HA 0.503 4.855 4.350 0.002 0.000 0.272 149 E C -0.728 175.866 176.600 -0.010 0.000 1.036 149 E CA -0.341 56.032 56.400 -0.046 0.000 0.864 149 E CB 2.163 31.933 29.700 0.116 0.000 1.035 149 E HN 0.439 nan 8.360 nan 0.000 0.408 150 I N 3.103 123.526 120.570 -0.245 0.000 2.466 150 I HA 0.225 4.396 4.170 0.002 0.000 0.289 150 I C -0.659 175.162 176.117 -0.494 0.000 1.026 150 I CA -0.575 60.574 61.300 -0.252 0.000 1.078 150 I CB 1.173 38.936 38.000 -0.395 0.000 1.249 150 I HN 0.404 nan 8.210 nan 0.000 0.429 151 H N 7.829 126.919 119.070 0.033 0.000 3.108 151 H HA 0.482 5.039 4.556 0.003 0.000 0.301 151 H C -1.037 174.268 175.328 -0.038 0.000 1.139 151 H CA -0.307 55.746 56.048 0.008 0.000 1.552 151 H CB 1.694 31.560 29.762 0.173 0.000 1.663 151 H HN 0.385 nan 8.280 nan 0.000 0.517 152 I N 0.899 121.415 120.570 -0.091 0.000 2.447 152 I HA 0.387 4.559 4.170 0.002 0.000 0.287 152 I C 0.897 177.055 176.117 0.068 0.000 1.023 152 I CA -0.369 60.976 61.300 0.074 0.000 1.083 152 I CB 2.063 40.205 38.000 0.235 0.000 1.245 152 I HN 0.831 nan 8.210 nan 0.000 0.434 153 G N 4.392 113.227 108.800 0.058 0.000 2.284 153 G HA2 -0.232 3.730 3.960 0.002 0.000 0.201 153 G HA3 -0.232 3.730 3.960 0.002 0.000 0.201 153 G C 0.426 175.346 174.900 0.033 0.000 0.998 153 G CA 0.158 45.278 45.100 0.034 0.000 0.651 153 G HN 0.704 nan 8.290 nan 0.000 0.489 154 D N 0.645 121.082 120.400 0.062 0.000 2.340 154 D HA 0.189 4.831 4.640 0.002 0.000 0.220 154 D C 0.701 177.039 176.300 0.062 0.000 1.039 154 D CA 0.381 54.442 54.000 0.101 0.000 0.866 154 D CB 0.172 41.101 40.800 0.216 0.000 0.913 154 D HN 0.430 nan 8.370 nan 0.000 0.523 155 K N 0.360 120.788 120.400 0.046 0.000 2.324 155 K HA 0.312 4.634 4.320 0.002 0.000 0.253 155 K C -2.111 174.498 176.600 0.015 0.000 0.932 155 K CA -2.148 54.156 56.287 0.028 0.000 0.799 155 K CB 2.687 35.205 32.500 0.030 0.000 1.154 155 K HN -0.357 nan 8.250 nan 0.000 0.425 156 P HA -0.254 nan 4.420 nan 0.000 0.217 156 P C 0.583 177.881 177.300 -0.003 0.000 1.151 156 P CA 1.300 64.401 63.100 0.001 0.000 0.849 156 P CB 0.249 31.949 31.700 -0.000 0.000 0.787 157 E N -0.816 119.384 120.200 0.000 0.000 2.416 157 E HA 0.025 4.377 4.350 0.002 0.000 0.189 157 E C -0.405 176.195 176.600 0.000 0.000 1.091 157 E CA 0.444 56.843 56.400 -0.002 0.000 0.889 157 E CB -0.629 29.072 29.700 0.000 0.000 1.015 157 E HN 0.201 nan 8.360 nan 0.000 0.479 158 D N 2.364 122.764 120.400 -0.001 0.000 2.269 158 D HA 0.416 5.057 4.640 0.002 0.000 0.244 158 D C -2.182 174.090 176.300 -0.046 0.000 0.992 158 D CA -1.746 52.252 54.000 -0.003 0.000 0.894 158 D CB 1.727 42.539 40.800 0.021 0.000 1.248 158 D HN 0.029 nan 8.370 nan 0.000 0.468 159 P HA 0.360 nan 4.420 nan 0.000 0.280 159 P C -0.644 176.474 177.300 -0.303 0.000 1.272 159 P CA -0.551 62.434 63.100 -0.192 0.000 0.819 159 P CB 1.233 32.794 31.700 -0.231 0.000 1.122 160 V N -2.860 116.831 119.914 -0.372 0.000 3.182 160 V HA 0.715 4.837 4.120 0.002 0.000 0.311 160 V C -0.663 175.030 176.094 -0.669 0.000 1.221 160 V CA -0.835 61.251 62.300 -0.355 0.000 1.060 160 V CB 1.121 32.879 31.823 -0.108 0.000 1.164 160 V HN 0.322 nan 8.190 nan 0.000 0.466 161 F N -1.128 118.839 119.950 0.029 0.000 2.618 161 F HA 0.902 5.431 4.527 0.002 0.000 0.332 161 F C 0.337 176.166 175.800 0.048 0.000 1.061 161 F CA -0.424 57.614 58.000 0.063 0.000 0.974 161 F CB 2.426 41.496 39.000 0.117 0.000 1.310 161 F HN 0.716 nan 8.300 nan 0.000 0.491 162 T N 1.160 115.858 114.554 0.239 0.000 2.853 162 T HA 0.564 4.916 4.350 0.002 0.000 0.311 162 T C -1.007 173.786 174.700 0.156 0.000 1.307 162 T CA -0.576 61.616 62.100 0.153 0.000 1.019 162 T CB 1.865 70.785 68.868 0.086 0.000 1.264 162 T HN 0.390 nan 8.240 nan 0.000 0.497 163 I N 3.006 123.660 120.570 0.140 0.000 2.668 163 I HA 0.260 4.431 4.170 0.002 0.000 0.276 163 I C -2.345 173.842 176.117 0.116 0.000 1.139 163 I CA -2.189 59.189 61.300 0.131 0.000 1.133 163 I CB 1.346 39.441 38.000 0.158 0.000 1.327 163 I HN 0.271 nan 8.210 nan 0.000 0.520 164 P HA -0.019 nan 4.420 nan 0.000 0.263 164 P C -0.470 176.885 177.300 0.092 0.000 1.195 164 P CA 0.214 63.362 63.100 0.080 0.000 0.762 164 P CB 1.173 32.905 31.700 0.053 0.000 0.799 165 D N 2.100 122.565 120.400 0.107 0.000 2.377 165 D HA 0.161 4.803 4.640 0.002 0.000 0.245 165 D C -0.326 176.028 176.300 0.091 0.000 1.196 165 D CA -0.457 53.621 54.000 0.131 0.000 0.962 165 D CB 0.555 41.455 40.800 0.167 0.000 1.127 165 D HN 0.115 nan 8.370 nan 0.000 0.471 166 L N 2.396 123.671 121.223 0.088 0.000 2.380 166 L HA 0.185 4.527 4.340 0.002 0.000 0.273 166 L C -0.590 176.317 176.870 0.061 0.000 1.138 166 L CA -0.695 54.178 54.840 0.055 0.000 0.832 166 L CB 0.426 42.509 42.059 0.040 0.000 1.124 166 L HN 0.232 nan 8.230 nan 0.000 0.454 167 L N 5.765 127.007 121.223 0.032 0.000 2.490 167 L HA 0.306 4.647 4.340 0.002 0.000 0.274 167 L C -1.591 175.366 176.870 0.145 0.000 1.201 167 L CA -1.430 53.437 54.840 0.046 0.000 0.869 167 L CB -1.200 40.784 42.059 -0.125 0.000 1.123 167 L HN 0.535 nan 8.230 nan 0.000 0.484 168 P HA -0.220 nan 4.420 nan 0.000 0.222 168 P C 1.145 178.564 177.300 0.199 0.000 1.142 168 P CA 1.837 65.051 63.100 0.191 0.000 0.788 168 P CB -0.229 31.556 31.700 0.142 0.000 0.767 169 H N -1.078 117.998 119.070 0.011 0.000 2.423 169 H HA 0.026 4.583 4.556 0.002 0.000 0.297 169 H C 1.080 176.410 175.328 0.003 0.000 1.075 169 H CA 0.314 56.366 56.048 0.007 0.000 1.342 169 H CB 0.114 29.880 29.762 0.007 0.000 1.395 169 H HN 0.114 nan 8.280 nan 0.000 0.530 170 L N 0.481 121.786 121.223 0.137 0.000 2.858 170 L HA 0.094 4.435 4.340 0.002 0.000 0.251 170 L C 0.280 177.173 176.870 0.038 0.000 1.149 170 L CA 0.173 55.052 54.840 0.064 0.000 0.955 170 L CB 0.200 42.283 42.059 0.039 0.000 1.289 170 L HN 0.067 nan 8.230 nan 0.000 0.542 171 D N 1.634 122.062 120.400 0.046 0.000 2.713 171 D HA 0.031 4.673 4.640 0.002 0.000 0.229 171 D C 0.625 176.925 176.300 0.000 0.000 1.136 171 D CA 0.116 54.126 54.000 0.016 0.000 1.010 171 D CB 0.177 40.993 40.800 0.027 0.000 1.084 171 D HN 0.092 nan 8.370 nan 0.000 0.495 172 K N 1.393 121.791 120.400 -0.004 0.000 2.107 172 K HA 0.214 4.535 4.320 0.002 0.000 0.251 172 K C -0.299 176.285 176.600 -0.027 0.000 1.012 172 K CA -0.491 55.789 56.287 -0.011 0.000 0.920 172 K CB 0.538 33.034 32.500 -0.006 0.000 1.033 172 K HN 0.241 nan 8.250 nan 0.000 0.478 173 E N 1.368 121.552 120.200 -0.027 0.000 7.439 173 E HA -0.153 4.198 4.350 0.002 0.000 0.300 173 E C -1.676 174.893 176.600 -0.052 0.000 0.813 173 E CA 0.639 57.017 56.400 -0.036 0.000 1.419 173 E CB -0.402 29.276 29.700 -0.037 0.000 0.921 173 E HN 0.723 nan 8.360 nan 0.000 0.266 174 D N 3.506 123.878 120.400 -0.047 0.000 2.427 174 D HA 0.554 5.196 4.640 0.002 0.000 0.226 174 D C -0.014 176.252 176.300 -0.056 0.000 1.076 174 D CA -0.034 53.932 54.000 -0.058 0.000 0.849 174 D CB 1.381 42.157 40.800 -0.040 0.000 1.052 174 D HN 0.462 nan 8.370 nan 0.000 0.515 175 A N 3.372 126.144 122.820 -0.080 0.000 2.246 175 A HA 0.432 4.754 4.320 0.002 0.000 0.291 175 A C 0.481 178.036 177.584 -0.049 0.000 1.103 175 A CA -0.753 51.247 52.037 -0.063 0.000 0.844 175 A CB 0.610 19.563 19.000 -0.078 0.000 1.136 175 A HN 0.540 nan 8.150 nan 0.000 0.500 176 K N -0.002 120.385 120.400 -0.022 0.000 2.276 176 K HA 0.152 4.473 4.320 0.002 0.000 0.259 176 K C 0.718 177.334 176.600 0.026 0.000 1.001 176 K CA -0.658 55.630 56.287 0.003 0.000 0.927 176 K CB 0.303 32.812 32.500 0.014 0.000 0.969 176 K HN 0.459 nan 8.250 nan 0.000 0.490 177 I N 1.314 121.926 120.570 0.070 0.000 2.315 177 I HA -0.270 3.902 4.170 0.002 0.000 0.251 177 I C 1.881 178.112 176.117 0.189 0.000 1.125 177 I CA 1.356 62.762 61.300 0.177 0.000 1.392 177 I CB -1.517 36.582 38.000 0.164 0.000 1.065 177 I HN 0.571 nan 8.210 nan 0.000 0.424 178 S N 0.607 116.370 115.700 0.104 0.000 2.363 178 S HA -0.128 4.343 4.470 0.002 0.000 0.218 178 S C 0.968 175.613 174.600 0.075 0.000 1.035 178 S CA 0.958 59.209 58.200 0.085 0.000 1.043 178 S CB -0.362 62.870 63.200 0.054 0.000 0.986 178 S HN 0.489 nan 8.310 nan 0.000 0.423 179 E N 1.683 121.903 120.200 0.032 0.000 2.416 179 E HA 0.235 4.586 4.350 0.002 0.000 0.254 179 E C 0.060 176.630 176.600 -0.050 0.000 1.241 179 E CA -0.179 56.218 56.400 -0.004 0.000 0.969 179 E CB 0.084 29.769 29.700 -0.025 0.000 0.999 179 E HN 0.354 nan 8.360 nan 0.000 0.481 180 K N -0.276 120.049 120.400 -0.126 0.000 7.484 180 K HA -0.239 4.082 4.320 0.002 0.000 0.590 180 K C -1.190 175.264 176.600 -0.243 0.000 2.588 180 K CA 0.543 56.622 56.287 -0.347 0.000 2.018 180 K CB -0.736 31.405 32.500 -0.598 0.000 2.133 180 K HN 0.631 nan 8.250 nan 0.000 0.239 181 F N 0.006 119.977 119.950 0.035 0.000 2.266 181 F HA -0.248 4.281 4.527 0.003 0.000 0.394 181 F C 0.162 175.974 175.800 0.020 0.000 1.147 181 F CA 0.825 58.851 58.000 0.043 0.000 1.314 181 F CB -0.622 38.422 39.000 0.073 0.000 1.961 181 F HN 0.424 nan 8.300 nan 0.000 0.768 182 K N 1.442 121.937 120.400 0.159 0.000 2.270 182 K HA 0.502 4.823 4.320 0.002 0.000 0.255 182 K C 1.169 177.822 176.600 0.088 0.000 0.936 182 K CA -0.230 56.115 56.287 0.097 0.000 0.809 182 K CB 1.740 34.272 32.500 0.053 0.000 1.131 182 K HN 0.421 nan 8.250 nan 0.000 0.427 183 G N 2.061 110.916 108.800 0.092 0.000 2.529 183 G HA2 -0.306 3.656 3.960 0.002 0.000 0.219 183 G HA3 -0.306 3.656 3.960 0.002 0.000 0.219 183 G C 1.098 176.020 174.900 0.037 0.000 1.177 183 G CA 0.819 45.983 45.100 0.107 0.000 0.773 183 G HN 0.636 nan 8.290 nan 0.000 0.573 184 E N 0.976 121.181 120.200 0.009 0.000 2.187 184 E HA -0.131 4.220 4.350 0.002 0.000 0.199 184 E C 1.975 178.581 176.600 0.009 0.000 1.004 184 E CA 0.836 57.233 56.400 -0.006 0.000 0.813 184 E CB -0.245 29.453 29.700 -0.005 0.000 0.736 184 E HN 0.389 nan 8.360 nan 0.000 0.468 185 N N 0.119 118.838 118.700 0.032 0.000 2.449 185 N HA 0.041 4.782 4.740 0.002 0.000 0.191 185 N C 0.645 176.189 175.510 0.058 0.000 1.161 185 N CA 0.158 53.233 53.050 0.043 0.000 0.863 185 N CB 0.292 38.814 38.487 0.059 0.000 0.980 185 N HN 0.157 nan 8.380 nan 0.000 0.458 189 I N 1.620 122.266 120.570 0.127 0.000 2.452 189 I HA 0.186 4.357 4.170 0.002 0.000 0.287 189 I C 1.163 177.333 176.117 0.088 0.000 1.079 189 I CA 0.264 61.590 61.300 0.043 0.000 1.387 189 I CB 1.720 39.746 38.000 0.044 0.000 1.404 189 I HN 0.899 nan 8.210 nan 0.000 0.522 190 A N 5.384 128.112 122.820 -0.153 0.000 1.911 190 A HA 0.498 4.819 4.320 0.002 0.000 0.212 190 A C 1.009 178.560 177.584 -0.056 0.000 1.189 190 A CA 0.897 52.788 52.037 -0.243 0.000 0.639 190 A CB 0.047 18.437 19.000 -1.018 0.000 0.839 190 A HN 0.809 nan 8.150 nan 0.000 0.449 191 G N -2.925 105.820 108.800 -0.093 0.000 2.547 191 G HA2 0.433 4.394 3.960 0.002 0.000 0.291 191 G HA3 0.433 4.394 3.960 0.002 0.000 0.291 191 G C -0.085 174.786 174.900 -0.048 0.000 1.471 191 G CA 0.740 45.815 45.100 -0.042 0.000 0.798 191 G HN 0.597 nan 8.290 nan 0.000 0.504 192 T N -2.153 112.383 114.554 -0.029 0.000 3.009 192 T HA 0.343 4.694 4.350 0.002 0.000 0.267 192 T C 0.667 175.355 174.700 -0.020 0.000 0.942 192 T CA 0.040 62.123 62.100 -0.028 0.000 0.883 192 T CB -0.092 68.762 68.868 -0.023 0.000 1.192 192 T HN 0.406 nan 8.240 nan 0.000 0.524 193 I N 4.662 125.224 120.570 -0.014 0.000 2.416 193 I HA 0.359 4.530 4.170 0.002 0.000 0.288 193 I C -2.254 173.858 176.117 -0.008 0.000 1.051 193 I CA -2.393 58.902 61.300 -0.008 0.000 1.375 193 I CB 1.251 39.249 38.000 -0.002 0.000 1.407 193 I HN 0.079 nan 8.210 nan 0.000 0.516 194 P HA 0.262 nan 4.420 nan 0.000 0.290 194 P C -0.814 176.485 177.300 -0.001 0.000 1.275 194 P CA -0.606 62.490 63.100 -0.006 0.000 0.841 194 P CB 1.769 33.465 31.700 -0.008 0.000 1.042 195 L N 1.652 122.875 121.223 0.001 0.000 2.371 195 L HA 0.159 4.501 4.340 0.002 0.000 0.272 195 L C 0.621 177.493 176.870 0.003 0.000 1.124 195 L CA -0.180 54.663 54.840 0.005 0.000 0.816 195 L CB 0.778 42.842 42.059 0.008 0.000 1.129 195 L HN 0.437 nan 8.230 nan 0.000 0.448 196 S N 2.225 117.928 115.700 0.004 0.000 2.528 196 S HA 0.414 4.886 4.470 0.002 0.000 0.277 196 S C 0.877 175.479 174.600 0.003 0.000 1.297 196 S CA 0.242 58.444 58.200 0.003 0.000 1.052 196 S CB 1.285 64.487 63.200 0.003 0.000 0.917 196 S HN 1.038 nan 8.310 nan 0.000 0.492 197 G N 2.329 111.130 108.800 0.002 0.000 2.317 197 G HA2 -0.207 3.754 3.960 0.002 0.000 0.227 197 G HA3 -0.207 3.754 3.960 0.002 0.000 0.227 197 G C -0.117 174.784 174.900 0.003 0.000 1.042 197 G CA -0.412 44.690 45.100 0.003 0.000 0.623 197 G HN 0.594 nan 8.290 nan 0.000 0.509 198 E N 1.715 121.917 120.200 0.003 0.000 2.376 198 E HA 0.293 4.644 4.350 0.002 0.000 0.266 198 E C 1.343 177.944 176.600 0.001 0.000 1.009 198 E CA 0.698 57.100 56.400 0.003 0.000 0.902 198 E CB 0.705 30.407 29.700 0.004 0.000 0.972 198 E HN 0.849 nan 8.360 nan 0.000 0.439 199 E N 1.899 122.099 120.200 0.001 0.000 2.526 199 E HA 0.133 4.485 4.350 0.002 0.000 0.208 199 E C -0.298 176.300 176.600 -0.002 0.000 0.997 199 E CA 0.018 56.417 56.400 -0.001 0.000 0.961 199 E CB 0.492 30.192 29.700 -0.000 0.000 1.030 199 E HN 0.112 nan 8.360 nan 0.000 0.483 200 K N 1.782 122.181 120.400 -0.001 0.000 2.559 200 K HA 0.209 4.530 4.320 0.002 0.000 0.249 200 K C -1.017 175.580 176.600 -0.004 0.000 0.958 200 K CA -0.409 55.877 56.287 -0.002 0.000 0.901 200 K CB 1.368 33.868 32.500 -0.000 0.000 1.124 200 K HN 0.013 nan 8.250 nan 0.000 0.437 201 E N 1.242 121.437 120.200 -0.009 0.000 2.320 201 E HA -0.288 4.063 4.350 0.002 0.000 0.234 201 E C 0.719 177.312 176.600 -0.011 0.000 1.183 201 E CA 0.334 56.726 56.400 -0.013 0.000 0.713 201 E CB -1.060 28.632 29.700 -0.014 0.000 1.226 201 E HN 0.838 nan 8.360 nan 0.000 0.382 202 A N -0.213 122.601 122.820 -0.009 0.000 2.032 202 A HA -0.207 4.114 4.320 0.002 0.000 0.221 202 A C 2.085 179.664 177.584 -0.008 0.000 1.165 202 A CA 1.923 53.957 52.037 -0.006 0.000 0.645 202 A CB 0.006 19.003 19.000 -0.005 0.000 0.807 202 A HN 0.263 nan 8.150 nan 0.000 0.453 203 V N -0.281 119.622 119.914 -0.018 0.000 2.379 203 V HA -0.157 3.965 4.120 0.002 0.000 0.243 203 V C 2.440 178.515 176.094 -0.032 0.000 1.035 203 V CA 2.013 64.298 62.300 -0.026 0.000 1.035 203 V CB -0.534 31.266 31.823 -0.037 0.000 0.673 203 V HN 0.701 nan 8.190 nan 0.000 0.457 204 K N 0.187 120.563 120.400 -0.040 0.000 2.097 204 K HA -0.183 4.139 4.320 0.002 0.000 0.206 204 K C 2.058 178.655 176.600 -0.005 0.000 1.049 204 K CA 1.903 58.164 56.287 -0.044 0.000 0.933 204 K CB -0.246 32.227 32.500 -0.045 0.000 0.717 204 K HN 0.470 nan 8.250 nan 0.000 0.442 205 T N 0.830 115.386 114.554 0.003 0.000 2.833 205 T HA -0.123 4.228 4.350 0.002 0.000 0.269 205 T C 1.537 176.254 174.700 0.028 0.000 1.054 205 T CA 1.568 63.679 62.100 0.019 0.000 1.135 205 T CB -0.331 68.545 68.868 0.013 0.000 0.869 205 T HN 0.364 nan 8.240 nan 0.000 0.466 206 N N 0.708 119.420 118.700 0.020 0.000 2.106 206 N HA -0.065 4.676 4.740 0.002 0.000 0.188 206 N C 1.759 177.298 175.510 0.049 0.000 1.029 206 N CA 0.856 53.922 53.050 0.028 0.000 0.848 206 N CB -0.447 38.049 38.487 0.016 0.000 1.007 206 N HN 0.129 nan 8.380 nan 0.000 0.423 207 V N 0.984 120.924 119.914 0.044 0.000 2.332 207 V HA -0.216 3.905 4.120 0.002 0.000 0.248 207 V C 2.277 178.452 176.094 0.134 0.000 1.055 207 V CA 1.348 63.698 62.300 0.084 0.000 1.038 207 V CB -0.590 31.251 31.823 0.030 0.000 0.651 207 V HN 0.334 nan 8.190 nan 0.000 0.450 208 L N -0.279 121.012 121.223 0.114 0.000 2.093 208 L HA -0.192 4.150 4.340 0.002 0.000 0.208 208 L C 2.607 179.540 176.870 0.105 0.000 1.085 208 L CA 1.851 56.769 54.840 0.130 0.000 0.755 208 L CB -0.579 41.543 42.059 0.104 0.000 0.904 208 L HN 0.310 nan 8.230 nan 0.000 0.435 209 K N 0.783 121.231 120.400 0.080 0.000 2.057 209 K HA -0.175 4.146 4.320 0.002 0.000 0.207 209 K C 2.080 178.729 176.600 0.081 0.000 1.049 209 K CA 1.375 57.702 56.287 0.066 0.000 0.931 209 K CB -0.041 32.488 32.500 0.049 0.000 0.714 209 K HN 0.241 nan 8.250 nan 0.000 0.440 210 I N 1.130 121.759 120.570 0.099 0.000 2.202 210 I HA -0.282 3.890 4.170 0.002 0.000 0.242 210 I C 2.188 178.406 176.117 0.168 0.000 1.091 210 I CA 1.023 62.394 61.300 0.118 0.000 1.368 210 I CB -0.209 37.868 38.000 0.128 0.000 1.058 210 I HN 0.161 nan 8.210 nan 0.000 0.410 211 L N 0.626 121.973 121.223 0.206 0.000 2.191 211 L HA -0.232 4.110 4.340 0.002 0.000 0.212 211 L C 2.388 179.397 176.870 0.231 0.000 1.103 211 L CA 1.163 56.164 54.840 0.268 0.000 0.769 211 L CB -0.752 41.441 42.059 0.224 0.000 0.908 211 L HN 0.434 nan 8.230 nan 0.000 0.438 212 N N 0.118 118.902 118.700 0.141 0.000 2.250 212 N HA -0.083 4.659 4.740 0.002 0.000 0.181 212 N C 0.647 176.200 175.510 0.072 0.000 1.017 212 N CA 0.399 53.506 53.050 0.094 0.000 0.866 212 N CB 0.361 38.887 38.487 0.064 0.000 0.985 212 N HN 0.437 nan 8.380 nan 0.000 0.429 216 G N 2.174 111.026 108.800 0.087 0.000 2.283 216 G HA2 -0.315 3.646 3.960 0.002 0.000 0.280 216 G HA3 -0.315 3.646 3.960 0.002 0.000 0.280 216 G C 0.219 175.137 174.900 0.030 0.000 1.029 216 G CA 0.753 45.878 45.100 0.042 0.000 0.840 216 G HN 0.669 nan 8.290 nan 0.000 0.505 217 I N -2.272 118.316 120.570 0.030 0.000 2.822 217 I HA 0.946 5.118 4.170 0.002 0.000 0.312 217 I C 0.415 176.505 176.117 -0.045 0.000 1.011 217 I CA -0.480 60.791 61.300 -0.048 0.000 1.105 217 I CB 2.291 40.195 38.000 -0.160 0.000 1.291 217 I HN 0.212 nan 8.210 nan 0.000 0.474 218 T N -0.883 113.630 114.554 -0.068 0.000 2.942 218 T HA 0.321 4.673 4.350 0.002 0.000 0.289 218 T C 0.699 175.376 174.700 -0.037 0.000 1.044 218 T CA -0.433 61.654 62.100 -0.022 0.000 1.023 218 T CB 1.952 70.821 68.868 0.001 0.000 1.123 218 T HN 0.892 nan 8.240 nan 0.000 0.512 219 E N 0.371 120.609 120.200 0.063 0.000 2.114 219 E HA -0.297 4.055 4.350 0.002 0.000 0.199 219 E C 1.750 178.454 176.600 0.174 0.000 1.008 219 E CA 1.880 58.389 56.400 0.183 0.000 0.810 219 E CB -0.088 29.720 29.700 0.180 0.000 0.739 219 E HN 0.839 nan 8.360 nan 0.000 0.456 220 E N -0.212 120.037 120.200 0.082 0.000 2.338 220 E HA -0.183 4.168 4.350 0.002 0.000 0.197 220 E C 0.947 177.569 176.600 0.037 0.000 1.007 220 E CA 0.965 57.410 56.400 0.075 0.000 0.849 220 E CB 0.069 29.798 29.700 0.047 0.000 0.774 220 E HN 0.328 nan 8.360 nan 0.000 0.506 221 D N -0.214 120.147 120.400 -0.065 0.000 2.310 221 D HA -0.139 4.503 4.640 0.002 0.000 0.212 221 D C 1.219 177.450 176.300 -0.114 0.000 0.965 221 D CA 0.665 54.593 54.000 -0.120 0.000 0.879 221 D CB -0.249 40.417 40.800 -0.224 0.000 0.921 221 D HN 0.322 nan 8.370 nan 0.000 0.510 222 F N 0.409 120.375 119.950 0.026 0.000 2.234 222 F HA -0.150 4.379 4.527 0.003 0.000 0.299 222 F C 2.432 178.251 175.800 0.032 0.000 1.087 222 F CA 0.258 58.274 58.000 0.026 0.000 1.340 222 F CB -0.192 38.832 39.000 0.040 0.000 1.031 222 F HN -0.155 nan 8.300 nan 0.000 0.500 223 V N -0.383 119.653 119.914 0.203 0.000 2.287 223 V HA -0.272 3.849 4.120 0.002 0.000 0.248 223 V C 1.709 177.857 176.094 0.090 0.000 1.053 223 V CA 2.032 64.405 62.300 0.122 0.000 1.027 223 V CB -0.938 30.935 31.823 0.083 0.000 0.646 223 V HN 0.409 nan 8.190 nan 0.000 0.447 224 S N -0.147 115.604 115.700 0.084 0.000 2.849 224 S HA 0.532 5.004 4.470 0.002 0.000 0.244 224 S C 0.229 174.925 174.600 0.159 0.000 1.297 224 S CA 0.115 58.363 58.200 0.081 0.000 1.241 224 S CB -0.009 63.231 63.200 0.067 0.000 0.958 224 S HN 0.590 nan 8.310 nan 0.000 0.489 225 G N 0.120 109.002 108.800 0.136 0.000 2.694 225 G HA2 0.636 4.598 3.960 0.002 0.000 0.290 225 G HA3 0.636 4.598 3.960 0.002 0.000 0.290 225 G C -1.683 173.268 174.900 0.085 0.000 1.386 225 G CA -0.817 44.365 45.100 0.136 0.000 0.872 225 G HN 0.292 nan 8.290 nan 0.000 0.475 226 E N 0.175 120.392 120.200 0.028 0.000 2.409 226 E HA 0.343 4.694 4.350 0.002 0.000 0.259 226 E C -0.933 175.582 176.600 -0.142 0.000 0.932 226 E CA -0.263 56.115 56.400 -0.037 0.000 0.809 226 E CB 1.709 31.392 29.700 -0.029 0.000 1.341 226 E HN 0.361 nan 8.360 nan 0.000 0.405 227 I N 2.466 122.897 120.570 -0.232 0.000 2.441 227 I HA 0.315 4.486 4.170 0.002 0.000 0.295 227 I C -0.064 175.748 176.117 -0.510 0.000 0.994 227 I CA -0.646 60.351 61.300 -0.506 0.000 1.144 227 I CB 1.625 39.048 38.000 -0.962 0.000 1.314 227 I HN 0.271 nan 8.210 nan 0.000 0.445 228 E N 5.401 125.341 120.200 -0.433 0.000 2.210 228 E HA 0.500 4.851 4.350 0.002 0.000 0.266 228 E C -1.271 175.168 176.600 -0.268 0.000 0.883 228 E CA -0.885 55.346 56.400 -0.283 0.000 0.761 228 E CB 2.907 32.510 29.700 -0.162 0.000 1.156 228 E HN 0.226 nan 8.360 nan 0.000 0.412 229 V N 2.777 122.588 119.914 -0.173 0.000 2.509 229 V HA 0.356 4.477 4.120 0.002 0.000 0.284 229 V C 0.028 176.159 176.094 0.061 0.000 1.047 229 V CA -0.550 61.707 62.300 -0.072 0.000 0.952 229 V CB 1.316 33.161 31.823 0.036 0.000 0.988 229 V HN 0.438 nan 8.190 nan 0.000 0.469 230 V N 5.466 125.395 119.914 0.026 0.000 3.007 230 V HA 0.453 4.574 4.120 0.002 0.000 0.311 230 V C -2.585 173.323 176.094 -0.311 0.000 1.120 230 V CA -2.199 60.019 62.300 -0.138 0.000 0.980 230 V CB 2.829 34.558 31.823 -0.157 0.000 1.033 230 V HN 0.682 nan 8.190 nan 0.000 0.429 231 P HA 0.112 nan 4.420 nan 0.000 0.265 231 P C 0.151 177.129 177.300 -0.537 0.000 1.193 231 P CA 0.200 62.799 63.100 -0.836 0.000 0.765 231 P CB 0.725 31.786 31.700 -1.064 0.000 0.823 232 A N 3.833 126.355 122.820 -0.496 0.000 2.206 232 A HA 0.028 4.350 4.320 0.002 0.000 0.211 232 A C 0.665 178.242 177.584 -0.011 0.000 1.158 232 A CA 0.133 52.065 52.037 -0.175 0.000 0.761 232 A CB -1.033 17.911 19.000 -0.093 0.000 0.801 232 A HN 0.537 nan 8.150 nan 0.000 0.473 233 F N 1.694 121.587 119.950 -0.095 0.000 2.572 233 F HA 0.204 4.733 4.527 0.002 0.000 0.370 233 F C 1.118 176.933 175.800 0.026 0.000 1.103 233 F CA -0.070 57.873 58.000 -0.095 0.000 1.286 233 F CB 0.587 39.482 39.000 -0.175 0.000 1.105 233 F HN 0.211 nan 8.300 nan 0.000 0.583 234 S N 2.941 118.778 115.700 0.228 0.000 2.593 234 S HA 0.546 5.018 4.470 0.002 0.000 0.297 234 S C -2.791 171.939 174.600 0.217 0.000 1.112 234 S CA -1.995 56.305 58.200 0.166 0.000 1.043 234 S CB 1.568 64.820 63.200 0.086 0.000 1.054 234 S HN 0.235 nan 8.310 nan 0.000 0.516 235 P HA 0.222 nan 4.420 nan 0.000 0.263 235 P C -0.489 176.890 177.300 0.131 0.000 1.175 235 P CA 0.110 63.281 63.100 0.119 0.000 0.761 235 P CB 0.310 31.990 31.700 -0.032 0.000 0.794 236 R N 1.811 122.411 120.500 0.167 0.000 2.739 236 R HA 0.338 4.680 4.340 0.002 0.000 0.271 236 R C -0.189 176.174 176.300 0.105 0.000 1.010 236 R CA -0.882 55.307 56.100 0.148 0.000 0.897 236 R CB 1.352 31.785 30.300 0.222 0.000 1.236 236 R HN 0.496 nan 8.270 nan 0.000 0.466 237 E N 0.575 120.825 120.200 0.084 0.000 2.390 237 E HA 0.359 4.711 4.350 0.002 0.000 0.261 237 E C -0.516 176.127 176.600 0.071 0.000 1.076 237 E CA -0.391 56.052 56.400 0.071 0.000 0.905 237 E CB 1.204 30.941 29.700 0.061 0.000 0.984 237 E HN 0.082 nan 8.360 nan 0.000 0.427 238 V N 1.213 121.160 119.914 0.056 0.000 2.760 238 V HA 0.670 4.791 4.120 0.002 0.000 0.309 238 V C 0.223 176.336 176.094 0.032 0.000 1.077 238 V CA -0.002 62.328 62.300 0.051 0.000 0.910 238 V CB 1.443 33.286 31.823 0.033 0.000 1.008 238 V HN 0.992 nan 8.190 nan 0.000 0.424 242 R N 0.587 121.047 120.500 -0.068 0.000 3.722 242 R HA -0.216 4.126 4.340 0.002 0.000 0.284 242 R C 1.095 177.408 176.300 0.021 0.000 1.165 242 R CA 1.194 57.285 56.100 -0.014 0.000 0.779 242 R CB -2.458 27.841 30.300 -0.002 0.000 1.179 242 R HN 0.517 nan 8.270 nan 0.000 0.491 243 S N -0.831 114.854 115.700 -0.026 0.000 2.461 243 S HA 0.057 4.529 4.470 0.002 0.000 0.228 243 S C 1.033 175.791 174.600 0.263 0.000 1.005 243 S CA 0.305 58.567 58.200 0.104 0.000 0.942 243 S CB 0.219 63.357 63.200 -0.103 0.000 0.776 243 S HN 0.331 nan 8.310 nan 0.000 0.514 244 L N 0.451 121.755 121.223 0.134 0.000 2.304 244 L HA 0.661 5.003 4.340 0.002 0.000 0.268 244 L C -0.494 176.422 176.870 0.076 0.000 1.010 244 L CA -1.172 53.732 54.840 0.107 0.000 0.813 244 L CB 1.442 43.536 42.059 0.058 0.000 1.315 244 L HN 0.097 nan 8.230 nan 0.000 0.445 245 I N 0.289 120.884 120.570 0.042 0.000 2.466 245 I HA 0.452 4.623 4.170 0.002 0.000 0.289 245 I C -0.016 176.020 176.117 -0.135 0.000 1.026 245 I CA -0.400 60.911 61.300 0.019 0.000 1.078 245 I CB 2.026 40.099 38.000 0.121 0.000 1.249 245 I HN 0.607 nan 8.210 nan 0.000 0.429 246 G N 4.496 113.119 108.800 -0.296 0.000 2.372 246 G HA2 0.833 4.795 3.960 0.002 0.000 0.323 246 G HA3 0.833 4.795 3.960 0.002 0.000 0.323 246 G C -0.961 173.458 174.900 -0.801 0.000 1.152 246 G CA -0.376 44.124 45.100 -1.001 0.000 0.906 246 G HN 0.854 nan 8.290 nan 0.000 0.460 247 A N 1.530 123.969 122.820 -0.635 0.000 2.590 247 A HA 0.550 4.871 4.320 0.002 0.000 0.294 247 A C -1.759 175.915 177.584 0.150 0.000 1.046 247 A CA -0.783 51.259 52.037 0.009 0.000 0.684 247 A CB 0.610 19.614 19.000 0.005 0.000 1.279 247 A HN 1.336 nan 8.150 nan 0.000 0.415 248 Y N 1.267 121.677 120.300 0.184 0.000 2.319 248 Y HA 0.460 5.011 4.550 0.002 0.000 0.328 248 Y C 1.240 177.194 175.900 0.090 0.000 1.133 248 Y CA 1.006 59.192 58.100 0.143 0.000 1.265 248 Y CB 1.123 39.651 38.460 0.115 0.000 1.218 248 Y HN 2.333 nan 8.280 nan 0.000 0.508 249 G N 4.485 112.800 108.800 -0.808 0.000 2.143 249 G HA2 -0.300 3.661 3.960 0.002 0.000 0.249 249 G HA3 -0.300 3.661 3.960 0.002 0.000 0.249 249 G C 0.833 175.618 174.900 -0.192 0.000 0.981 249 G CA 0.473 45.190 45.100 -0.639 0.000 0.665 249 G HN 0.692 nan 8.290 nan 0.000 0.528 250 Q N -0.180 119.576 119.800 -0.073 0.000 2.234 250 Q HA -0.087 4.254 4.340 0.002 0.000 0.206 250 Q C 0.951 176.980 176.000 0.047 0.000 0.980 250 Q CA 0.911 56.747 55.803 0.054 0.000 0.869 250 Q CB -0.036 28.749 28.738 0.078 0.000 0.912 250 Q HN 0.625 nan 8.270 nan 0.000 0.436 251 D N 1.086 121.508 120.400 0.038 0.000 2.389 251 D HA -0.087 4.554 4.640 0.002 0.000 0.278 251 D C -0.162 176.130 176.300 -0.014 0.000 1.398 251 D CA 0.756 54.812 54.000 0.094 0.000 1.090 251 D CB 0.056 40.996 40.800 0.234 0.000 1.108 251 D HN 0.132 nan 8.370 nan 0.000 0.532 252 D N 1.526 121.890 120.400 -0.061 0.000 2.235 252 D HA -0.238 4.403 4.640 0.002 0.000 0.173 252 D C 1.440 177.683 176.300 -0.094 0.000 1.522 252 D CA 1.271 55.161 54.000 -0.185 0.000 1.559 252 D CB -0.657 39.700 40.800 -0.738 0.000 1.362 252 D HN 0.457 nan 8.370 nan 0.000 0.511 253 R N 0.526 121.004 120.500 -0.037 0.000 2.241 253 R HA 0.072 4.414 4.340 0.002 0.000 0.224 253 R C 2.463 178.894 176.300 0.219 0.000 1.101 253 R CA 1.220 57.358 56.100 0.063 0.000 0.995 253 R CB -0.158 30.192 30.300 0.083 0.000 0.870 253 R HN 0.484 nan 8.270 nan 0.000 0.463 254 I N -0.442 120.253 120.570 0.210 0.000 2.353 254 I HA -0.285 3.887 4.170 0.002 0.000 0.248 254 I C 1.652 177.845 176.117 0.125 0.000 1.119 254 I CA 1.154 62.585 61.300 0.218 0.000 1.417 254 I CB 0.065 38.112 38.000 0.078 0.000 1.078 254 I HN 0.237 nan 8.210 nan 0.000 0.421 255 C N 0.825 120.191 119.300 0.109 0.000 2.475 255 C HA 0.073 4.535 4.460 0.002 0.000 0.279 255 C C 3.054 178.163 174.990 0.198 0.000 1.322 255 C CA 0.809 59.943 59.018 0.192 0.000 1.734 255 C CB -1.021 26.829 27.740 0.184 0.000 2.005 255 C HN 0.668 nan 8.230 nan 0.000 0.495 256 A N -0.783 122.053 122.820 0.027 0.000 1.898 256 A HA -0.199 4.122 4.320 0.002 0.000 0.216 256 A C 1.960 179.438 177.584 -0.177 0.000 1.181 256 A CA 1.605 53.498 52.037 -0.240 0.000 0.620 256 A CB -0.874 17.728 19.000 -0.664 0.000 0.819 256 A HN 0.634 nan 8.150 nan 0.000 0.442 257 Y N 1.834 122.012 120.300 -0.204 0.000 2.133 257 Y HA -0.222 4.329 4.550 0.002 0.000 0.287 257 Y C 2.993 178.851 175.900 -0.071 0.000 1.134 257 Y CA 2.529 60.436 58.100 -0.322 0.000 1.133 257 Y CB -0.865 37.445 38.460 -0.249 0.000 0.987 257 Y HN 0.460 nan 8.280 nan 0.000 0.502 258 T N -1.353 113.236 114.554 0.059 0.000 2.759 258 T HA -0.230 4.121 4.350 0.002 0.000 0.269 258 T C 2.070 176.914 174.700 0.240 0.000 1.042 258 T CA 1.491 63.671 62.100 0.133 0.000 1.140 258 T CB -1.099 67.817 68.868 0.079 0.000 0.864 258 T HN 0.362 nan 8.240 nan 0.000 0.455 259 A N 2.052 125.078 122.820 0.342 0.000 1.873 259 A HA 0.169 4.491 4.320 0.002 0.000 0.215 259 A C 2.435 180.108 177.584 0.149 0.000 1.186 259 A CA 1.290 53.515 52.037 0.313 0.000 0.616 259 A CB -0.955 18.169 19.000 0.208 0.000 0.823 259 A HN 0.475 nan 8.150 nan 0.000 0.442 260 L N -0.629 120.669 121.223 0.124 0.000 2.013 260 L HA -0.204 4.138 4.340 0.002 0.000 0.212 260 L C 2.501 179.315 176.870 -0.094 0.000 1.073 260 L CA 2.074 56.927 54.840 0.021 0.000 0.753 260 L CB -0.776 41.249 42.059 -0.056 0.000 0.890 260 L HN 0.329 nan 8.230 nan 0.000 0.432 261 R N 0.114 120.475 120.500 -0.231 0.000 2.081 261 R HA -0.106 4.235 4.340 0.002 0.000 0.235 261 R C 2.214 178.595 176.300 0.135 0.000 1.131 261 R CA 1.483 57.471 56.100 -0.186 0.000 0.960 261 R CB -1.051 28.994 30.300 -0.425 0.000 0.856 261 R HN 0.532 nan 8.270 nan 0.000 0.436 262 A N 1.061 124.049 122.820 0.279 0.000 1.933 262 A HA -0.135 4.187 4.320 0.002 0.000 0.218 262 A C 2.205 179.867 177.584 0.130 0.000 1.175 262 A CA 1.051 53.247 52.037 0.266 0.000 0.628 262 A CB -0.471 18.643 19.000 0.191 0.000 0.814 262 A HN 0.226 nan 8.150 nan 0.000 0.444 263 L N -0.270 121.005 121.223 0.088 0.000 2.083 263 L HA -0.089 4.252 4.340 0.002 0.000 0.209 263 L C 2.170 179.116 176.870 0.127 0.000 1.083 263 L CA 1.673 56.555 54.840 0.071 0.000 0.752 263 L CB -0.343 41.726 42.059 0.017 0.000 0.899 263 L HN 0.406 nan 8.230 nan 0.000 0.433 264 L N -1.698 119.601 121.223 0.128 0.000 2.179 264 L HA -0.062 4.279 4.340 0.002 0.000 0.208 264 L C 2.254 179.205 176.870 0.134 0.000 1.096 264 L CA 0.913 55.850 54.840 0.162 0.000 0.779 264 L CB -0.515 41.619 42.059 0.126 0.000 0.922 264 L HN 0.175 nan 8.230 nan 0.000 0.443 265 S N -0.157 115.627 115.700 0.141 0.000 2.439 265 S HA 0.182 4.653 4.470 0.002 0.000 0.224 265 S C 1.204 175.851 174.600 0.078 0.000 1.029 265 S CA 0.226 58.507 58.200 0.135 0.000 0.946 265 S CB -0.073 63.266 63.200 0.232 0.000 0.797 265 S HN 0.366 nan 8.310 nan 0.000 0.504 266 A N 2.614 125.470 122.820 0.059 0.000 2.536 266 A HA 0.166 4.487 4.320 0.002 0.000 0.234 266 A C 0.189 177.785 177.584 0.019 0.000 1.076 266 A CA 0.188 52.237 52.037 0.019 0.000 0.769 266 A CB -0.005 19.003 19.000 0.014 0.000 1.020 266 A HN 0.395 nan 8.150 nan 0.000 0.508 267 N N 2.145 120.846 118.700 0.001 0.000 2.841 267 N HA 0.291 5.033 4.740 0.002 0.000 0.257 267 N C -2.904 172.603 175.510 -0.004 0.000 1.396 267 N CA -0.780 52.270 53.050 0.001 0.000 0.823 267 N CB 1.394 39.879 38.487 -0.003 0.000 1.162 267 N HN 0.509 nan 8.380 nan 0.000 0.503 268 P HA 0.198 nan 4.420 nan 0.000 0.275 268 P C 0.161 177.459 177.300 -0.003 0.000 1.228 268 P CA -0.008 63.092 63.100 -0.001 0.000 0.786 268 P CB 1.939 33.644 31.700 0.008 0.000 0.927 269 E N 1.211 121.408 120.200 -0.005 0.000 2.166 269 E HA -0.011 4.341 4.350 0.002 0.000 0.192 269 E C 0.822 177.420 176.600 -0.004 0.000 0.967 269 E CA 0.631 57.028 56.400 -0.005 0.000 0.840 269 E CB 0.219 29.914 29.700 -0.007 0.000 0.795 269 E HN 0.542 nan 8.360 nan 0.000 0.470 270 K N 0.102 120.501 120.400 -0.001 0.000 2.346 270 K HA 0.475 4.796 4.320 0.002 0.000 0.238 270 K C -0.526 176.078 176.600 0.006 0.000 1.039 270 K CA -0.758 55.529 56.287 -0.000 0.000 0.861 270 K CB 1.624 34.124 32.500 0.000 0.000 1.278 270 K HN -0.283 nan 8.250 nan 0.000 0.460 271 S N 0.892 116.596 115.700 0.006 0.000 2.552 271 S HA 0.167 4.639 4.470 0.002 0.000 0.289 271 S C 0.403 175.030 174.600 0.046 0.000 1.304 271 S CA -0.469 57.744 58.200 0.022 0.000 1.063 271 S CB -0.475 62.729 63.200 0.007 0.000 0.848 271 S HN 0.530 nan 8.310 nan 0.000 0.499 272 I N -0.984 119.627 120.570 0.068 0.000 3.108 272 I HA 1.054 5.226 4.170 0.002 0.000 0.312 272 I C 0.094 176.273 176.117 0.104 0.000 1.095 272 I CA -1.084 60.255 61.300 0.064 0.000 1.000 272 I CB 2.217 40.235 38.000 0.030 0.000 1.229 272 I HN 0.684 nan 8.210 nan 0.000 0.454 273 G N 1.355 110.172 108.800 0.027 0.000 2.466 273 G HA2 0.547 4.509 3.960 0.002 0.000 0.291 273 G HA3 0.547 4.509 3.960 0.002 0.000 0.291 273 G C -2.035 172.704 174.900 -0.268 0.000 1.460 273 G CA -0.564 44.470 45.100 -0.110 0.000 0.791 273 G HN 0.644 nan 8.290 nan 0.000 0.505 274 V N 0.297 119.906 119.914 -0.507 0.000 2.760 274 V HA 0.665 4.786 4.120 0.002 0.000 0.309 274 V C -0.540 175.031 176.094 -0.872 0.000 1.077 274 V CA -0.616 61.320 62.300 -0.608 0.000 0.910 274 V CB 1.838 33.279 31.823 -0.636 0.000 1.008 274 V HN 0.713 nan 8.190 nan 0.000 0.424 275 I N 3.914 124.045 120.570 -0.732 0.000 2.466 275 I HA 0.517 4.689 4.170 0.002 0.000 0.289 275 I C -1.155 174.574 176.117 -0.647 0.000 1.026 275 I CA -0.197 60.676 61.300 -0.712 0.000 1.078 275 I CB 1.855 39.600 38.000 -0.426 0.000 1.249 275 I HN 0.456 nan 8.210 nan 0.000 0.429 276 F N 5.605 125.327 119.950 -0.379 0.000 2.426 276 F HA 0.530 5.059 4.527 0.002 0.000 0.348 276 F C -0.239 175.402 175.800 -0.265 0.000 1.124 276 F CA -0.774 57.099 58.000 -0.211 0.000 1.008 276 F CB 1.071 40.019 39.000 -0.087 0.000 1.139 276 F HN 0.213 nan 8.300 nan 0.000 0.452 277 F N 1.026 121.200 119.950 0.373 0.000 2.450 277 F HA 0.390 4.918 4.527 0.003 0.000 0.328 277 F C 0.158 176.107 175.800 0.250 0.000 1.068 277 F CA -0.716 57.461 58.000 0.294 0.000 1.007 277 F CB 1.030 40.203 39.000 0.287 0.000 1.251 277 F HN 0.332 nan 8.300 nan 0.000 0.492 278 D N -0.330 120.316 120.400 0.409 0.000 2.374 278 D HA 0.339 4.981 4.640 0.002 0.000 0.239 278 D C -0.237 176.208 176.300 0.241 0.000 0.991 278 D CA -0.638 53.520 54.000 0.264 0.000 0.960 278 D CB 1.660 42.553 40.800 0.154 0.000 1.284 278 D HN 0.400 nan 8.370 nan 0.000 0.512 279 K N -0.238 120.301 120.400 0.233 0.000 3.547 279 K HA -0.257 4.065 4.320 0.002 0.000 0.309 279 K C 1.073 177.742 176.600 0.115 0.000 1.324 279 K CA 1.556 57.971 56.287 0.213 0.000 0.988 279 K CB -1.322 31.252 32.500 0.122 0.000 1.261 279 K HN 0.589 nan 8.250 nan 0.000 0.444 280 E N 1.084 121.332 120.200 0.080 0.000 2.150 280 E HA -0.153 4.198 4.350 0.002 0.000 0.193 280 E C 1.087 177.636 176.600 -0.084 0.000 0.985 280 E CA 1.528 57.908 56.400 -0.033 0.000 0.814 280 E CB -0.046 29.556 29.700 -0.164 0.000 0.752 280 E HN 0.323 nan 8.360 nan 0.000 0.466 281 E N 0.131 120.284 120.200 -0.078 0.000 2.515 281 E HA -0.049 4.302 4.350 0.002 0.000 0.201 281 E C 0.927 177.400 176.600 -0.211 0.000 1.071 281 E CA 0.792 57.131 56.400 -0.102 0.000 0.880 281 E CB 0.075 29.761 29.700 -0.025 0.000 0.828 281 E HN 0.716 nan 8.360 nan 0.000 0.540 282 I N -6.349 114.120 120.570 -0.169 0.000 4.390 282 I HA 0.454 4.626 4.170 0.002 0.000 0.334 282 I C 1.023 177.105 176.117 -0.059 0.000 1.379 282 I CA 0.141 61.336 61.300 -0.175 0.000 1.197 282 I CB 1.110 38.941 38.000 -0.281 0.000 1.396 282 I HN -0.085 nan 8.210 nan 0.000 0.511 283 G N 0.203 108.995 108.800 -0.012 0.000 2.227 283 G HA2 -0.176 3.785 3.960 0.002 0.000 0.168 283 G HA3 -0.176 3.785 3.960 0.002 0.000 0.168 283 G C 0.673 175.573 174.900 0.000 0.000 1.006 283 G CA -0.080 45.040 45.100 0.034 0.000 0.684 283 G HN 0.486 nan 8.290 nan 0.000 0.489 284 S N 0.079 115.754 115.700 -0.041 0.000 3.382 284 S HA -0.167 4.305 4.470 0.002 0.000 0.293 284 S C 0.296 174.772 174.600 -0.207 0.000 1.262 284 S CA 1.347 59.450 58.200 -0.162 0.000 0.969 284 S CB -1.058 61.896 63.200 -0.409 0.000 1.136 284 S HN 0.832 nan 8.310 nan 0.000 0.635 285 D N 1.140 121.474 120.400 -0.110 0.000 2.313 285 D HA 0.543 5.185 4.640 0.002 0.000 0.247 285 D C 0.822 177.093 176.300 -0.048 0.000 1.094 285 D CA 1.367 55.311 54.000 -0.092 0.000 0.925 285 D CB 1.414 42.181 40.800 -0.055 0.000 1.188 285 D HN 0.680 nan 8.370 nan 0.000 0.430 286 G N 1.040 109.814 108.800 -0.044 0.000 2.539 286 G HA2 -0.191 3.771 3.960 0.002 0.000 0.686 286 G HA3 -0.191 3.771 3.960 0.002 0.000 0.686 286 G C 0.334 175.229 174.900 -0.008 0.000 1.258 286 G CA -0.325 44.766 45.100 -0.016 0.000 0.846 286 G HN 0.632 nan 8.290 nan 0.000 0.647 287 N N -1.494 117.207 118.700 0.002 0.000 2.515 287 N HA -0.040 4.702 4.740 0.002 0.000 0.191 287 N C 1.276 176.803 175.510 0.029 0.000 1.182 287 N CA 1.113 54.175 53.050 0.019 0.000 0.879 287 N CB 0.012 38.504 38.487 0.007 0.000 0.984 287 N HN 0.745 nan 8.380 nan 0.000 0.453 288 T N -4.314 110.263 114.554 0.039 0.000 3.040 288 T HA 0.300 4.651 4.350 0.002 0.000 0.266 288 T C 0.888 175.712 174.700 0.206 0.000 1.005 288 T CA -0.510 61.627 62.100 0.061 0.000 0.906 288 T CB 0.566 69.444 68.868 0.017 0.000 1.082 288 T HN 0.192 nan 8.240 nan 0.000 0.531 289 G N 0.504 109.388 108.800 0.140 0.000 2.528 289 G HA2 0.548 4.509 3.960 0.002 0.000 0.289 289 G HA3 0.548 4.509 3.960 0.002 0.000 0.289 289 G C 0.726 175.605 174.900 -0.034 0.000 1.192 289 G CA -0.488 44.661 45.100 0.081 0.000 0.921 289 G HN 0.352 nan 8.290 nan 0.000 0.512 290 A N -0.550 121.954 122.820 -0.527 0.000 2.268 290 A HA 0.251 4.573 4.320 0.002 0.000 0.221 290 A C 1.519 178.595 177.584 -0.847 0.000 1.287 290 A CA 0.636 51.911 52.037 -1.270 0.000 0.902 290 A CB -0.242 17.886 19.000 -1.453 0.000 0.877 290 A HN 0.559 nan 8.150 nan 0.000 0.487 291 K N -1.163 118.872 120.400 -0.608 0.000 2.440 291 K HA 0.415 4.737 4.320 0.002 0.000 0.207 291 K C 0.573 177.029 176.600 -0.240 0.000 1.112 291 K CA 0.464 56.403 56.287 -0.580 0.000 1.036 291 K CB 0.532 32.572 32.500 -0.766 0.000 0.935 291 K HN 0.399 nan 8.250 nan 0.000 0.564 292 A N 0.748 123.508 122.820 -0.100 0.000 2.304 292 A HA 0.254 4.575 4.320 0.002 0.000 0.271 292 A C 0.768 178.430 177.584 0.130 0.000 1.091 292 A CA -0.357 51.704 52.037 0.040 0.000 0.812 292 A CB 0.713 19.780 19.000 0.111 0.000 1.056 292 A HN 0.310 nan 8.150 nan 0.000 0.489 293 R N 0.070 120.644 120.500 0.123 0.000 2.119 293 R HA -0.210 4.131 4.340 0.002 0.000 0.246 293 R C 1.664 178.092 176.300 0.214 0.000 1.146 293 R CA 2.165 58.343 56.100 0.130 0.000 0.962 293 R CB -0.520 29.839 30.300 0.098 0.000 0.863 293 R HN 0.866 nan 8.270 nan 0.000 0.442 294 F N 0.678 120.705 119.950 0.128 0.000 2.064 294 F HA -0.420 4.108 4.527 0.002 0.000 0.293 294 F C 1.952 177.898 175.800 0.243 0.000 1.086 294 F CA 2.233 60.338 58.000 0.175 0.000 1.242 294 F CB -1.170 37.956 39.000 0.209 0.000 0.970 294 F HN 0.179 nan 8.300 nan 0.000 0.494 295 Y N 0.671 120.978 120.300 0.011 0.000 2.036 295 Y HA -0.243 4.308 4.550 0.003 0.000 0.273 295 Y C 2.296 178.149 175.900 -0.077 0.000 1.135 295 Y CA 2.392 60.463 58.100 -0.048 0.000 1.106 295 Y CB -1.024 37.531 38.460 0.157 0.000 0.976 295 Y HN 0.151 nan 8.280 nan 0.000 0.483 296 L N 0.545 121.618 121.223 -0.250 0.000 2.275 296 L HA -0.177 4.165 4.340 0.002 0.000 0.215 296 L C 2.573 179.310 176.870 -0.222 0.000 1.119 296 L CA 1.440 56.066 54.840 -0.356 0.000 0.790 296 L CB -0.588 41.361 42.059 -0.183 0.000 0.919 296 L HN 0.275 nan 8.230 nan 0.000 0.443 297 K N 0.848 121.174 120.400 -0.123 0.000 2.057 297 K HA -0.178 4.144 4.320 0.002 0.000 0.207 297 K C 2.166 178.689 176.600 -0.129 0.000 1.049 297 K CA 1.353 57.598 56.287 -0.069 0.000 0.931 297 K CB -0.012 32.515 32.500 0.045 0.000 0.714 297 K HN 0.258 nan 8.250 nan 0.000 0.440 298 A N 1.341 124.031 122.820 -0.217 0.000 1.898 298 A HA -0.092 4.229 4.320 0.002 0.000 0.216 298 A C 2.110 179.485 177.584 -0.348 0.000 1.181 298 A CA 1.136 53.026 52.037 -0.244 0.000 0.620 298 A CB -0.497 18.352 19.000 -0.253 0.000 0.819 298 A HN 0.299 nan 8.150 nan 0.000 0.442 299 L N -1.453 119.529 121.223 -0.402 0.000 2.056 299 L HA -0.118 4.223 4.340 0.002 0.000 0.207 299 L C 2.821 179.521 176.870 -0.283 0.000 1.078 299 L CA 1.284 55.874 54.840 -0.417 0.000 0.749 299 L CB -0.526 41.276 42.059 -0.427 0.000 0.901 299 L HN 0.346 nan 8.230 nan 0.000 0.433 300 R N -0.125 120.244 120.500 -0.219 0.000 2.105 300 R HA -0.231 4.110 4.340 0.002 0.000 0.239 300 R C 2.348 178.574 176.300 -0.124 0.000 1.135 300 R CA 1.631 57.645 56.100 -0.144 0.000 0.967 300 R CB -0.130 30.108 30.300 -0.103 0.000 0.861 300 R HN 0.261 nan 8.270 nan 0.000 0.442 301 Q N 1.019 120.739 119.800 -0.133 0.000 2.020 301 Q HA -0.137 4.204 4.340 0.002 0.000 0.202 301 Q C 1.833 177.759 176.000 -0.125 0.000 0.982 301 Q CA 1.772 57.514 55.803 -0.102 0.000 0.838 301 Q CB -0.279 28.406 28.738 -0.089 0.000 0.899 301 Q HN 0.365 nan 8.270 nan 0.000 0.423 302 I N -0.029 120.421 120.570 -0.201 0.000 2.208 302 I HA -0.301 3.870 4.170 0.002 0.000 0.245 302 I C 2.182 178.206 176.117 -0.155 0.000 1.097 302 I CA 1.003 62.172 61.300 -0.219 0.000 1.363 302 I CB -0.341 37.450 38.000 -0.348 0.000 1.051 302 I HN 0.247 nan 8.210 nan 0.000 0.413 303 L N 0.211 121.344 121.223 -0.149 0.000 2.042 303 L HA -0.175 4.167 4.340 0.002 0.000 0.210 303 L C 1.601 178.432 176.870 -0.066 0.000 1.076 303 L CA 1.083 55.860 54.840 -0.105 0.000 0.749 303 L CB -0.576 41.421 42.059 -0.103 0.000 0.893 303 L HN 0.166 nan 8.230 nan 0.000 0.432 307 G N 1.138 109.932 108.800 -0.010 0.000 2.134 307 G HA2 -0.210 3.752 3.960 0.002 0.000 0.209 307 G HA3 -0.210 3.752 3.960 0.002 0.000 0.209 307 G C 0.227 175.125 174.900 -0.003 0.000 0.993 307 G CA 0.007 45.105 45.100 -0.004 0.000 0.669 307 G HN 0.530 nan 8.290 nan 0.000 0.519 308 A N -0.194 122.620 122.820 -0.009 0.000 2.520 308 A HA 0.600 4.922 4.320 0.002 0.000 0.245 308 A C 1.270 178.860 177.584 0.009 0.000 1.072 308 A CA 1.318 53.355 52.037 0.000 0.000 0.761 308 A CB 0.301 19.292 19.000 -0.015 0.000 1.004 308 A HN 0.465 nan 8.150 nan 0.000 0.499 309 K N 0.583 120.998 120.400 0.024 0.000 2.244 309 K HA 0.028 4.349 4.320 0.002 0.000 0.200 309 K C -0.089 176.526 176.600 0.025 0.000 1.052 309 K CA 0.623 56.921 56.287 0.019 0.000 0.980 309 K CB 0.383 32.893 32.500 0.017 0.000 0.838 309 K HN 0.744 nan 8.250 nan 0.000 0.481 310 D N 0.738 121.170 120.400 0.054 0.000 2.432 310 D HA 0.167 4.808 4.640 0.002 0.000 0.265 310 D C 0.140 176.490 176.300 0.083 0.000 1.160 310 D CA -0.050 53.991 54.000 0.068 0.000 0.911 310 D CB 1.081 41.934 40.800 0.089 0.000 1.052 310 D HN -0.127 nan 8.370 nan 0.000 0.508 311 S N 2.224 117.944 115.700 0.035 0.000 2.401 311 S HA -0.284 4.188 4.470 0.002 0.000 0.236 311 S C 1.565 176.171 174.600 0.011 0.000 1.058 311 S CA 1.596 59.799 58.200 0.006 0.000 1.151 311 S CB -0.018 63.174 63.200 -0.013 0.000 1.049 311 S HN 0.524 nan 8.310 nan 0.000 0.432 312 E N 0.304 120.523 120.200 0.032 0.000 2.038 312 E HA -0.124 4.227 4.350 0.002 0.000 0.195 312 E C 1.716 178.354 176.600 0.064 0.000 1.000 312 E CA 1.165 57.586 56.400 0.035 0.000 0.803 312 E CB -0.504 29.225 29.700 0.047 0.000 0.750 312 E HN 0.500 nan 8.360 nan 0.000 0.448 313 F N 0.144 120.077 119.950 -0.027 0.000 2.095 313 F HA -0.190 4.339 4.527 0.002 0.000 0.298 313 F C 2.045 177.828 175.800 -0.028 0.000 1.104 313 F CA 1.226 59.212 58.000 -0.024 0.000 1.232 313 F CB -0.463 38.525 39.000 -0.021 0.000 0.987 313 F HN -0.089 nan 8.300 nan 0.000 0.475 314 V N 0.563 120.419 119.914 -0.097 0.000 2.594 314 V HA -0.285 3.837 4.120 0.002 0.000 0.253 314 V C 2.555 178.524 176.094 -0.208 0.000 1.069 314 V CA 1.612 63.794 62.300 -0.197 0.000 1.082 314 V CB -0.711 31.080 31.823 -0.053 0.000 0.680 314 V HN 0.412 nan 8.190 nan 0.000 0.469 315 L N -0.350 120.783 121.223 -0.150 0.000 2.056 315 L HA -0.156 4.185 4.340 0.002 0.000 0.207 315 L C 2.443 179.225 176.870 -0.147 0.000 1.078 315 L CA 1.501 56.259 54.840 -0.136 0.000 0.749 315 L CB -0.587 41.410 42.059 -0.103 0.000 0.901 315 L HN 0.364 nan 8.230 nan 0.000 0.433 316 D N -0.233 120.062 120.400 -0.175 0.000 2.172 316 D HA -0.287 4.355 4.640 0.002 0.000 0.196 316 D C 1.914 178.111 176.300 -0.172 0.000 0.999 316 D CA 1.533 55.437 54.000 -0.160 0.000 0.856 316 D CB 0.035 40.723 40.800 -0.188 0.000 0.934 316 D HN 0.460 nan 8.370 nan 0.000 0.453 317 E N 0.286 120.341 120.200 -0.242 0.000 2.051 317 E HA -0.097 4.254 4.350 0.002 0.000 0.189 317 E C 2.255 178.779 176.600 -0.126 0.000 0.979 317 E CA 0.344 56.630 56.400 -0.189 0.000 0.803 317 E CB 0.238 29.801 29.700 -0.228 0.000 0.761 317 E HN -0.037 nan 8.360 nan 0.000 0.451 318 V N 1.647 121.484 119.914 -0.129 0.000 2.278 318 V HA -0.308 3.814 4.120 0.002 0.000 0.251 318 V C 2.433 178.491 176.094 -0.059 0.000 1.062 318 V CA 1.757 64.000 62.300 -0.095 0.000 1.038 318 V CB -0.484 31.270 31.823 -0.115 0.000 0.646 318 V HN 0.344 nan 8.190 nan 0.000 0.447 319 L N -0.872 120.319 121.223 -0.053 0.000 2.240 319 L HA -0.041 4.301 4.340 0.002 0.000 0.211 319 L C 2.633 179.495 176.870 -0.014 0.000 1.106 319 L CA 0.852 55.691 54.840 -0.002 0.000 0.793 319 L CB -0.564 41.504 42.059 0.015 0.000 0.927 319 L HN 0.288 nan 8.230 nan 0.000 0.446 320 E N 0.585 120.758 120.200 -0.045 0.000 2.031 320 E HA -0.111 4.240 4.350 0.002 0.000 0.193 320 E C 0.880 177.453 176.600 -0.046 0.000 0.994 320 E CA 0.912 57.283 56.400 -0.049 0.000 0.800 320 E CB 0.026 29.686 29.700 -0.066 0.000 0.752 320 E HN 0.481 nan 8.360 nan 0.000 0.447 321 N N -0.240 118.434 118.700 -0.044 0.000 2.386 321 N HA 0.039 4.781 4.740 0.002 0.000 0.291 321 N C -0.322 175.174 175.510 -0.022 0.000 1.309 321 N CA 0.387 53.418 53.050 -0.033 0.000 0.948 321 N CB -0.171 38.297 38.487 -0.032 0.000 1.083 321 N HN -0.101 nan 8.380 nan 0.000 0.527 322 T N -0.089 114.462 114.554 -0.006 0.000 0.609 322 T HA -0.102 4.249 4.350 0.002 0.000 0.766 322 T C -1.114 173.584 174.700 -0.003 0.000 0.991 322 T CA -0.005 62.104 62.100 0.016 0.000 4.041 322 T CB -0.844 68.049 68.868 0.042 0.000 2.283 322 T HN 0.489 nan 8.240 nan 0.000 0.395 323 S N 2.509 118.223 115.700 0.024 0.000 2.449 323 S HA 0.637 5.109 4.470 0.002 0.000 0.310 323 S C 0.235 174.866 174.600 0.052 0.000 1.096 323 S CA -0.920 57.297 58.200 0.029 0.000 1.095 323 S CB 1.787 65.116 63.200 0.214 0.000 1.007 323 S HN 0.667 nan 8.310 nan 0.000 0.474 324 V N 4.458 124.374 119.914 0.003 0.000 2.435 324 V HA 0.459 4.580 4.120 0.002 0.000 0.290 324 V C -0.254 175.837 176.094 -0.006 0.000 1.030 324 V CA -0.585 61.683 62.300 -0.053 0.000 0.881 324 V CB 1.278 33.010 31.823 -0.152 0.000 0.983 324 V HN 0.810 nan 8.190 nan 0.000 0.445 325 I N 3.403 123.913 120.570 -0.100 0.000 2.328 325 I HA 0.237 4.409 4.170 0.002 0.000 0.287 325 I C 0.522 176.527 176.117 -0.186 0.000 1.012 325 I CA -0.024 61.212 61.300 -0.107 0.000 1.195 325 I CB 1.689 39.583 38.000 -0.177 0.000 1.350 325 I HN 0.595 nan 8.210 nan 0.000 0.464 326 S N 5.202 120.838 115.700 -0.108 0.000 2.423 326 S HA 0.266 4.738 4.470 0.002 0.000 0.302 326 S C 0.527 175.116 174.600 -0.020 0.000 1.143 326 S CA -0.597 57.553 58.200 -0.083 0.000 1.080 326 S CB -0.180 63.006 63.200 -0.023 0.000 1.081 326 S HN 0.757 nan 8.310 nan 0.000 0.522 327 G N 3.998 112.778 108.800 -0.034 0.000 2.530 327 G HA2 0.415 4.377 3.960 0.002 0.000 0.313 327 G HA3 0.415 4.377 3.960 0.002 0.000 0.313 327 G C -0.634 174.349 174.900 0.139 0.000 0.971 327 G CA -0.370 44.772 45.100 0.070 0.000 1.237 327 G HN 0.638 nan 8.290 nan 0.000 0.446 328 D N 0.990 121.478 120.400 0.147 0.000 2.596 328 D HA 0.455 5.096 4.640 0.002 0.000 0.234 328 D C 0.062 176.435 176.300 0.123 0.000 1.181 328 D CA -0.391 53.701 54.000 0.153 0.000 0.856 328 D CB 2.509 43.430 40.800 0.202 0.000 1.498 328 D HN 0.403 nan 8.370 nan 0.000 0.446 329 V N -0.462 119.520 119.914 0.114 0.000 2.904 329 V HA 0.732 4.853 4.120 0.002 0.000 0.305 329 V C 0.624 176.761 176.094 0.071 0.000 1.067 329 V CA -0.688 61.661 62.300 0.082 0.000 1.044 329 V CB 0.605 32.472 31.823 0.073 0.000 1.050 329 V HN 0.777 nan 8.190 nan 0.000 0.475 330 C N 1.582 120.913 119.300 0.052 0.000 2.710 330 C HA 0.992 5.454 4.460 0.002 0.000 0.367 330 C C 0.439 175.462 174.990 0.055 0.000 1.315 330 C CA -0.370 58.676 59.018 0.047 0.000 1.764 330 C CB 0.936 28.693 27.740 0.028 0.000 2.182 330 C HN 1.580 nan 8.230 nan 0.000 0.491 331 A N 0.787 123.657 122.820 0.084 0.000 2.249 331 A HA 0.727 5.049 4.320 0.002 0.000 0.314 331 A C 0.382 178.014 177.584 0.079 0.000 1.290 331 A CA 0.223 52.335 52.037 0.126 0.000 0.893 331 A CB -0.199 18.925 19.000 0.206 0.000 1.165 331 A HN 1.906 nan 8.150 nan 0.000 0.530 332 A N 1.920 124.768 122.820 0.046 0.000 2.366 332 A HA 0.525 4.847 4.320 0.002 0.000 0.249 332 A C 0.660 178.238 177.584 -0.010 0.000 1.084 332 A CA 0.210 52.232 52.037 -0.025 0.000 0.794 332 A CB 0.125 19.136 19.000 0.018 0.000 1.034 332 A HN 2.108 nan 8.150 nan 0.000 0.491 333 V N 0.791 120.646 119.914 -0.099 0.000 2.521 333 V HA 0.245 4.367 4.120 0.002 0.000 0.286 333 V C 0.148 176.301 176.094 0.097 0.000 1.034 333 V CA -0.052 62.258 62.300 0.015 0.000 1.045 333 V CB 0.222 32.020 31.823 -0.041 0.000 0.974 333 V HN 0.814 nan 8.190 nan 0.000 0.480 334 N N 6.109 124.919 118.700 0.184 0.000 2.500 334 N HA 0.390 5.132 4.740 0.002 0.000 0.236 334 N C -1.753 173.804 175.510 0.077 0.000 1.022 334 N CA -1.728 51.417 53.050 0.159 0.000 0.935 334 N CB 1.453 40.120 38.487 0.300 0.000 1.147 334 N HN 0.497 nan 8.380 nan 0.000 0.512 335 P HA -0.274 nan 4.420 nan 0.000 0.222 335 P C -1.506 175.720 177.300 -0.124 0.000 1.147 335 P CA 1.979 65.055 63.100 -0.040 0.000 0.958 335 P CB -0.655 31.018 31.700 -0.045 0.000 0.788 336 P HA -0.159 nan 4.420 nan 0.000 0.221 336 P C 0.202 177.176 177.300 -0.544 0.000 1.145 336 P CA 1.708 64.501 63.100 -0.512 0.000 0.795 336 P CB -0.417 30.801 31.700 -0.803 0.000 0.775 337 Y N -0.155 120.179 120.300 0.056 0.000 2.699 337 Y HA 0.278 4.830 4.550 0.002 0.000 0.282 337 Y C 1.868 177.807 175.900 0.065 0.000 1.058 337 Y CA -0.792 57.339 58.100 0.052 0.000 1.194 337 Y CB 0.068 38.560 38.460 0.052 0.000 1.193 337 Y HN -0.069 nan 8.280 nan 0.000 0.562 338 K N -0.342 120.141 120.400 0.137 0.000 2.442 338 K HA -0.136 4.186 4.320 0.002 0.000 0.198 338 K C 0.546 177.227 176.600 0.134 0.000 1.042 338 K CA 1.557 57.933 56.287 0.149 0.000 0.958 338 K CB -0.083 32.467 32.500 0.083 0.000 0.766 338 K HN 0.287 nan 8.250 nan 0.000 0.474 339 D N 0.915 121.378 120.400 0.104 0.000 2.363 339 D HA -0.094 4.547 4.640 0.002 0.000 0.226 339 D C 1.532 177.866 176.300 0.057 0.000 1.020 339 D CA 0.099 54.145 54.000 0.077 0.000 0.892 339 D CB 0.147 40.985 40.800 0.063 0.000 0.900 339 D HN 0.113 nan 8.370 nan 0.000 0.531 340 V N -0.155 119.782 119.914 0.039 0.000 3.406 340 V HA -0.005 4.117 4.120 0.002 0.000 0.263 340 V C 0.208 176.198 176.094 -0.173 0.000 1.172 340 V CA 0.633 62.890 62.300 -0.072 0.000 1.140 340 V CB -0.392 31.358 31.823 -0.121 0.000 0.784 340 V HN 0.305 nan 8.190 nan 0.000 0.467 341 H N -0.417 118.682 119.070 0.049 0.000 2.737 341 H HA 0.403 4.961 4.556 0.004 0.000 0.358 341 H C -0.910 174.439 175.328 0.036 0.000 1.187 341 H CA -0.586 55.485 56.048 0.038 0.000 1.221 341 H CB 1.804 31.585 29.762 0.033 0.000 1.799 341 H HN 0.120 nan 8.280 nan 0.000 0.568 342 D N 2.360 122.883 120.400 0.205 0.000 2.493 342 D HA 0.044 4.686 4.640 0.002 0.000 0.235 342 D C 1.078 177.441 176.300 0.106 0.000 1.117 342 D CA -0.418 53.658 54.000 0.128 0.000 0.930 342 D CB 0.123 40.990 40.800 0.112 0.000 1.010 342 D HN 0.196 nan 8.370 nan 0.000 0.514 343 L N 2.437 123.715 121.223 0.091 0.000 2.171 343 L HA -0.224 4.117 4.340 0.002 0.000 0.216 343 L C 1.701 178.601 176.870 0.051 0.000 1.084 343 L CA 1.610 56.477 54.840 0.044 0.000 0.771 343 L CB -1.526 40.556 42.059 0.037 0.000 0.890 343 L HN 0.637 nan 8.230 nan 0.000 0.437 344 H N -0.384 118.674 119.070 -0.021 0.000 2.556 344 H HA 0.083 4.640 4.556 0.002 0.000 0.268 344 H C 1.002 176.312 175.328 -0.031 0.000 0.996 344 H CA 0.675 56.704 56.048 -0.032 0.000 1.157 344 H CB 0.221 29.974 29.762 -0.015 0.000 1.355 344 H HN 0.302 nan 8.280 nan 0.000 0.597 345 N N -0.111 118.551 118.700 -0.064 0.000 2.390 345 N HA 0.238 4.979 4.740 0.002 0.000 0.259 345 N C -1.052 174.407 175.510 -0.085 0.000 1.395 345 N CA 0.286 53.274 53.050 -0.104 0.000 0.852 345 N CB 1.242 39.711 38.487 -0.030 0.000 1.371 345 N HN 0.168 nan 8.380 nan 0.000 0.491 346 A N 1.735 124.479 122.820 -0.126 0.000 2.350 346 A HA 0.692 5.013 4.320 0.002 0.000 0.324 346 A C -2.504 174.944 177.584 -0.227 0.000 1.118 346 A CA -1.376 50.522 52.037 -0.232 0.000 0.783 346 A CB 1.617 20.366 19.000 -0.418 0.000 1.236 346 A HN -0.108 nan 8.150 nan 0.000 0.457 347 P HA 0.343 nan 4.420 nan 0.000 0.274 347 P C -1.067 176.154 177.300 -0.132 0.000 1.237 347 P CA -0.090 62.931 63.100 -0.131 0.000 0.793 347 P CB 0.869 32.525 31.700 -0.073 0.000 0.977 348 K N 1.230 121.588 120.400 -0.069 0.000 2.422 348 K HA 0.431 4.752 4.320 0.002 0.000 0.251 348 K C -0.238 176.450 176.600 0.146 0.000 0.933 348 K CA -1.019 55.255 56.287 -0.021 0.000 0.798 348 K CB 1.799 34.188 32.500 -0.184 0.000 1.238 348 K HN 0.398 nan 8.250 nan 0.000 0.428 349 L N 1.817 123.123 121.223 0.138 0.000 2.559 349 L HA -0.033 4.308 4.340 0.002 0.000 0.274 349 L C 1.317 178.329 176.870 0.236 0.000 1.205 349 L CA 1.075 56.008 54.840 0.155 0.000 0.907 349 L CB -0.129 42.005 42.059 0.125 0.000 1.153 349 L HN 1.149 nan 8.230 nan 0.000 0.490 350 G N 2.437 111.316 108.800 0.133 0.000 2.195 350 G HA2 -0.327 3.634 3.960 0.002 0.000 0.246 350 G HA3 -0.327 3.634 3.960 0.002 0.000 0.246 350 G C 0.215 174.988 174.900 -0.212 0.000 0.984 350 G CA -0.138 44.965 45.100 0.005 0.000 0.633 350 G HN 0.614 nan 8.290 nan 0.000 0.525 351 Y N 1.685 121.970 120.300 -0.025 0.000 2.645 351 Y HA 0.473 5.024 4.550 0.003 0.000 0.307 351 Y C 1.604 177.463 175.900 -0.069 0.000 1.151 351 Y CA 0.669 58.740 58.100 -0.049 0.000 1.291 351 Y CB 0.294 38.718 38.460 -0.059 0.000 1.135 351 Y HN 1.135 nan 8.280 nan 0.000 0.523 352 G N -0.490 108.306 108.800 -0.007 0.000 2.710 352 G HA2 -0.130 3.832 3.960 0.002 0.000 0.668 352 G HA3 -0.130 3.832 3.960 0.002 0.000 0.668 352 G C -0.669 174.233 174.900 0.004 0.000 1.320 352 G CA -0.899 44.191 45.100 -0.017 0.000 0.860 352 G HN 0.283 nan 8.290 nan 0.000 0.538 353 V N -0.751 119.163 119.914 0.000 0.000 2.843 353 V HA 0.555 4.676 4.120 0.002 0.000 0.305 353 V C 1.258 177.395 176.094 0.072 0.000 1.065 353 V CA 0.287 62.582 62.300 -0.009 0.000 1.116 353 V CB 0.730 32.519 31.823 -0.057 0.000 0.968 353 V HN 2.345 nan 8.190 nan 0.000 0.487 354 A N 4.367 127.214 122.820 0.046 0.000 2.290 354 A HA 0.704 5.025 4.320 0.002 0.000 0.310 354 A C -0.617 177.004 177.584 0.062 0.000 1.202 354 A CA -0.519 51.556 52.037 0.064 0.000 0.837 354 A CB 0.820 19.835 19.000 0.024 0.000 1.139 354 A HN 0.920 nan 8.150 nan 0.000 0.509 355 L N 4.108 125.390 121.223 0.098 0.000 2.264 355 L HA 0.474 4.816 4.340 0.002 0.000 0.287 355 L C -0.641 176.217 176.870 -0.020 0.000 1.039 355 L CA 0.001 54.850 54.840 0.015 0.000 0.829 355 L CB 1.124 43.182 42.059 -0.001 0.000 1.211 355 L HN 0.369 nan 8.230 nan 0.000 0.427 356 V N 5.567 125.450 119.914 -0.051 0.000 2.277 356 V HA 0.322 4.444 4.120 0.002 0.000 0.269 356 V C 0.318 176.333 176.094 -0.132 0.000 1.036 356 V CA -0.796 61.442 62.300 -0.102 0.000 0.821 356 V CB 0.687 32.465 31.823 -0.075 0.000 1.052 356 V HN 0.652 nan 8.190 nan 0.000 0.462 357 K N 6.168 126.448 120.400 -0.200 0.000 2.276 357 K HA 0.405 4.726 4.320 0.002 0.000 0.285 357 K C -0.345 176.040 176.600 -0.358 0.000 1.062 357 K CA -0.363 55.844 56.287 -0.134 0.000 0.918 357 K CB 0.371 32.852 32.500 -0.031 0.000 1.055 357 K HN 0.748 nan 8.250 nan 0.000 0.477 358 Y N -0.052 120.246 120.300 -0.003 0.000 2.512 358 Y HA -0.376 4.176 4.550 0.002 0.000 0.030 358 Y C -0.593 175.307 175.900 0.000 0.000 1.706 358 Y CA 0.607 58.702 58.100 -0.009 0.000 1.415 358 Y CB -1.763 36.690 38.460 -0.012 0.000 2.060 358 Y HN 0.811 nan 8.280 nan 0.000 0.255 359 T N 0.393 115.063 114.554 0.193 0.000 2.352 359 T HA 0.860 5.211 4.350 0.002 0.000 0.186 359 T C 1.130 175.926 174.700 0.161 0.000 0.706 359 T CA 0.025 62.199 62.100 0.123 0.000 1.355 359 T CB 0.561 69.459 68.868 0.050 0.000 2.156 359 T HN 2.813 nan 8.240 nan 0.000 0.441 360 G N 1.124 109.980 108.800 0.093 0.000 2.698 360 G HA2 0.384 4.346 3.960 0.002 0.000 0.233 360 G HA3 0.384 4.346 3.960 0.002 0.000 0.233 360 G C -0.135 174.807 174.900 0.069 0.000 1.352 360 G CA -0.146 45.004 45.100 0.083 0.000 0.879 360 G HN 1.841 nan 8.290 nan 0.000 0.567 361 A N -1.434 121.420 122.820 0.057 0.000 2.564 361 A HA 0.881 5.202 4.320 0.002 0.000 0.288 361 A C 0.842 178.348 177.584 -0.129 0.000 1.164 361 A CA 0.570 52.614 52.037 0.012 0.000 0.712 361 A CB 1.033 20.068 19.000 0.058 0.000 1.303 361 A HN 1.990 nan 8.150 nan 0.000 0.418 362 R N -0.589 119.821 120.500 -0.149 0.000 3.484 362 R HA -0.198 4.144 4.340 0.002 0.000 0.260 362 R C 0.730 176.604 176.300 -0.710 0.000 1.053 362 R CA 1.471 57.386 56.100 -0.308 0.000 0.703 362 R CB -2.415 27.808 30.300 -0.127 0.000 1.089 362 R HN 2.633 nan 8.270 nan 0.000 0.459 363 G N 0.081 108.598 108.800 -0.472 0.000 2.871 363 G HA2 -0.218 3.743 3.960 0.002 0.000 0.262 363 G HA3 -0.218 3.743 3.960 0.002 0.000 0.262 363 G C 0.160 174.779 174.900 -0.468 0.000 1.126 363 G CA 0.057 44.874 45.100 -0.471 0.000 1.130 363 G HN 0.278 nan 8.290 nan 0.000 0.549 364 K N -2.047 118.193 120.400 -0.266 0.000 3.088 364 K HA -0.214 4.107 4.320 0.002 0.000 0.273 364 K C 0.374 176.995 176.600 0.035 0.000 1.111 364 K CA 1.276 57.488 56.287 -0.124 0.000 0.803 364 K CB -1.650 30.739 32.500 -0.184 0.000 1.226 364 K HN 0.671 nan 8.250 nan 0.000 0.485 365 Y N 0.519 120.813 120.300 -0.009 0.000 2.359 365 Y HA 0.136 4.686 4.550 0.001 0.000 0.330 365 Y C 1.322 177.219 175.900 -0.006 0.000 1.143 365 Y CA -0.848 57.247 58.100 -0.008 0.000 1.318 365 Y CB 1.061 39.520 38.460 -0.001 0.000 1.234 365 Y HN 0.194 nan 8.280 nan 0.000 0.522 366 S N 0.904 116.694 115.700 0.151 0.000 3.549 366 S HA -0.189 4.282 4.470 0.002 0.000 0.366 366 S C 0.156 174.764 174.600 0.013 0.000 1.012 366 S CA 1.296 59.528 58.200 0.052 0.000 1.141 366 S CB -1.333 61.894 63.200 0.044 0.000 0.910 366 S HN 0.846 nan 8.310 nan 0.000 0.471 367 T N 0.759 115.325 114.554 0.020 0.000 2.900 367 T HA 0.465 4.816 4.350 0.002 0.000 0.303 367 T C -0.849 173.844 174.700 -0.011 0.000 1.142 367 T CA -0.772 61.326 62.100 -0.003 0.000 1.007 367 T CB 1.239 70.138 68.868 0.052 0.000 1.156 367 T HN 0.306 nan 8.240 nan 0.000 0.490 368 N N 2.910 121.589 118.700 -0.035 0.000 2.497 368 N HA 0.095 4.836 4.740 0.002 0.000 0.271 368 N C -1.202 174.316 175.510 0.014 0.000 1.142 368 N CA 0.124 53.151 53.050 -0.038 0.000 0.965 368 N CB 0.995 39.450 38.487 -0.054 0.000 1.077 368 N HN 0.635 nan 8.380 nan 0.000 0.462 369 D N 2.739 123.131 120.400 -0.013 0.000 2.461 369 D HA 0.283 4.924 4.640 0.002 0.000 0.240 369 D C -0.476 175.787 176.300 -0.061 0.000 1.094 369 D CA -0.398 53.628 54.000 0.043 0.000 0.868 369 D CB 1.035 41.848 40.800 0.022 0.000 1.062 369 D HN 0.639 nan 8.370 nan 0.000 0.530 370 A N 4.388 127.211 122.820 0.003 0.000 2.587 370 A HA 0.012 4.333 4.320 0.002 0.000 0.235 370 A C 0.392 177.975 177.584 -0.002 0.000 1.044 370 A CA 0.281 52.319 52.037 0.001 0.000 0.754 370 A CB 0.052 19.125 19.000 0.121 0.000 0.968 370 A HN 0.620 nan 8.150 nan 0.000 0.509 371 H N 1.394 120.558 119.070 0.157 0.000 2.690 371 H HA 0.271 4.828 4.556 0.003 0.000 0.365 371 H C 1.570 176.971 175.328 0.122 0.000 1.142 371 H CA 0.373 56.492 56.048 0.117 0.000 1.417 371 H CB 0.957 30.777 29.762 0.096 0.000 1.446 371 H HN 0.767 nan 8.280 nan 0.000 0.599 372 A N 2.748 125.700 122.820 0.220 0.000 1.902 372 A HA -0.181 4.140 4.320 0.002 0.000 0.217 372 A C 2.017 179.672 177.584 0.119 0.000 1.181 372 A CA 1.497 53.613 52.037 0.133 0.000 0.623 372 A CB -0.216 18.843 19.000 0.097 0.000 0.818 372 A HN 0.787 nan 8.150 nan 0.000 0.443 373 E N -0.709 119.576 120.200 0.142 0.000 2.106 373 E HA -0.191 4.161 4.350 0.002 0.000 0.192 373 E C 1.923 178.629 176.600 0.176 0.000 0.984 373 E CA 1.090 57.561 56.400 0.118 0.000 0.806 373 E CB -0.782 28.971 29.700 0.088 0.000 0.750 373 E HN 0.746 nan 8.360 nan 0.000 0.458 374 F N 2.072 122.058 119.950 0.061 0.000 2.146 374 F HA -0.189 4.339 4.527 0.002 0.000 0.298 374 F C 2.274 178.063 175.800 -0.018 0.000 1.096 374 F CA 0.786 58.804 58.000 0.030 0.000 1.275 374 F CB 0.212 39.245 39.000 0.054 0.000 1.008 374 F HN -0.203 nan 8.300 nan 0.000 0.480 375 V N 0.757 120.624 119.914 -0.078 0.000 2.332 375 V HA -0.358 3.763 4.120 0.002 0.000 0.248 375 V C 2.719 178.678 176.094 -0.225 0.000 1.055 375 V CA 1.732 63.894 62.300 -0.231 0.000 1.038 375 V CB -1.553 30.215 31.823 -0.092 0.000 0.651 375 V HN 0.497 nan 8.190 nan 0.000 0.450 376 A N 0.083 122.844 122.820 -0.098 0.000 1.892 376 A HA -0.286 4.035 4.320 0.002 0.000 0.218 376 A C 2.392 179.907 177.584 -0.116 0.000 1.188 376 A CA 2.211 54.202 52.037 -0.076 0.000 0.631 376 A CB -0.565 18.428 19.000 -0.012 0.000 0.822 376 A HN 0.525 nan 8.150 nan 0.000 0.447 377 R N -0.873 119.557 120.500 -0.117 0.000 2.096 377 R HA -0.075 4.267 4.340 0.002 0.000 0.235 377 R C 2.054 178.220 176.300 -0.224 0.000 1.127 377 R CA 1.439 57.467 56.100 -0.120 0.000 0.968 377 R CB -0.519 29.758 30.300 -0.038 0.000 0.861 377 R HN 0.441 nan 8.270 nan 0.000 0.440 378 V N 0.775 120.462 119.914 -0.379 0.000 2.323 378 V HA -0.198 3.923 4.120 0.002 0.000 0.244 378 V C 2.488 178.321 176.094 -0.435 0.000 1.041 378 V CA 1.408 63.437 62.300 -0.451 0.000 1.025 378 V CB -0.556 30.899 31.823 -0.613 0.000 0.656 378 V HN 0.271 nan 8.190 nan 0.000 0.451 379 R N 0.271 120.513 120.500 -0.429 0.000 2.103 379 R HA -0.249 4.092 4.340 0.002 0.000 0.242 379 R C 2.412 178.582 176.300 -0.216 0.000 1.142 379 R CA 2.216 58.072 56.100 -0.406 0.000 0.960 379 R CB -0.324 29.848 30.300 -0.212 0.000 0.858 379 R HN 0.485 nan 8.270 nan 0.000 0.439 380 K N -0.167 120.140 120.400 -0.154 0.000 2.057 380 K HA -0.079 4.243 4.320 0.002 0.000 0.206 380 K C 2.026 178.569 176.600 -0.094 0.000 1.050 380 K CA 1.153 57.388 56.287 -0.087 0.000 0.935 380 K CB 0.047 32.508 32.500 -0.066 0.000 0.715 380 K HN -0.025 nan 8.250 nan 0.000 0.439 381 V N 1.673 121.505 119.914 -0.136 0.000 2.261 381 V HA -0.262 3.860 4.120 0.002 0.000 0.246 381 V C 2.285 178.305 176.094 -0.123 0.000 1.047 381 V CA 1.685 63.912 62.300 -0.122 0.000 1.015 381 V CB -0.392 31.348 31.823 -0.139 0.000 0.642 381 V HN 0.322 nan 8.190 nan 0.000 0.446 382 L N 0.159 121.269 121.223 -0.190 0.000 2.012 382 L HA -0.220 4.121 4.340 0.002 0.000 0.210 382 L C 2.510 179.376 176.870 -0.008 0.000 1.073 382 L CA 1.802 56.547 54.840 -0.160 0.000 0.748 382 L CB -0.909 40.904 42.059 -0.410 0.000 0.891 382 L HN 0.383 nan 8.230 nan 0.000 0.431 383 N N 0.140 118.863 118.700 0.037 0.000 2.084 383 N HA -0.178 4.563 4.740 0.002 0.000 0.190 383 N C 1.759 177.286 175.510 0.028 0.000 1.030 383 N CA 1.274 54.387 53.050 0.105 0.000 0.849 383 N CB -0.244 38.316 38.487 0.121 0.000 1.012 383 N HN 0.386 nan 8.380 nan 0.000 0.423 384 E N 0.465 120.661 120.200 -0.006 0.000 2.130 384 E HA -0.164 4.187 4.350 0.002 0.000 0.196 384 E C 1.098 177.683 176.600 -0.025 0.000 0.998 384 E CA 0.876 57.266 56.400 -0.017 0.000 0.806 384 E CB -0.006 29.676 29.700 -0.029 0.000 0.738 384 E HN 0.405 nan 8.360 nan 0.000 0.459 385 Q N -0.667 119.110 119.800 -0.037 0.000 2.403 385 Q HA 0.090 4.431 4.340 0.002 0.000 0.203 385 Q C 0.868 176.843 176.000 -0.041 0.000 0.932 385 Q CA 0.643 56.416 55.803 -0.049 0.000 0.945 385 Q CB 0.906 29.598 28.738 -0.076 0.000 1.045 385 Q HN 0.365 nan 8.270 nan 0.000 0.511 386 G N 1.149 109.937 108.800 -0.020 0.000 2.295 386 G HA2 -0.247 3.715 3.960 0.002 0.000 0.287 386 G HA3 -0.247 3.715 3.960 0.002 0.000 0.287 386 G C 0.017 174.901 174.900 -0.026 0.000 1.055 386 G CA 0.242 45.328 45.100 -0.023 0.000 0.922 386 G HN 0.218 nan 8.290 nan 0.000 0.503 387 V N 1.835 121.756 119.914 0.012 0.000 2.546 387 V HA 0.363 4.484 4.120 0.002 0.000 0.284 387 V C 1.066 177.225 176.094 0.108 0.000 1.050 387 V CA -0.953 61.356 62.300 0.015 0.000 0.981 387 V CB 1.521 33.337 31.823 -0.011 0.000 0.990 387 V HN 0.304 nan 8.190 nan 0.000 0.474 388 I N 6.356 126.937 120.570 0.017 0.000 2.363 388 I HA 0.254 4.426 4.170 0.002 0.000 0.292 388 I C 0.003 176.161 176.117 0.069 0.000 1.075 388 I CA 0.037 61.323 61.300 -0.024 0.000 1.333 388 I CB 0.040 37.993 38.000 -0.077 0.000 1.415 388 I HN 0.794 nan 8.210 nan 0.000 0.502 389 W N 7.421 128.673 121.300 -0.080 0.000 3.017 389 W HA 0.725 5.386 4.660 0.002 0.000 0.341 389 W C -1.389 175.103 176.519 -0.045 0.000 1.180 389 W CA -1.016 56.286 57.345 -0.072 0.000 1.097 389 W CB 1.318 30.725 29.460 -0.087 0.000 1.468 389 W HN 0.591 nan 8.180 nan 0.000 0.584 390 Q N 0.680 120.555 119.800 0.125 0.000 2.391 390 Q HA 0.495 4.837 4.340 0.002 0.000 0.279 390 Q C -1.655 174.422 176.000 0.127 0.000 1.028 390 Q CA -0.937 54.821 55.803 -0.074 0.000 0.836 390 Q CB 2.477 31.175 28.738 -0.068 0.000 1.414 390 Q HN 0.573 nan 8.270 nan 0.000 0.397 391 V N 0.408 120.348 119.914 0.043 0.000 2.649 391 V HA 0.873 4.995 4.120 0.002 0.000 0.292 391 V C -0.669 175.407 176.094 -0.030 0.000 1.055 391 V CA 0.491 62.834 62.300 0.071 0.000 1.023 391 V CB 0.575 32.426 31.823 0.046 0.000 0.992 391 V HN 0.964 nan 8.190 nan 0.000 0.480 392 A N 4.349 127.144 122.820 -0.041 0.000 2.469 392 A HA 0.923 5.244 4.320 0.002 0.000 0.299 392 A C -0.180 177.340 177.584 -0.106 0.000 1.098 392 A CA -0.611 51.384 52.037 -0.070 0.000 0.737 392 A CB 2.202 21.174 19.000 -0.046 0.000 1.312 392 A HN 1.001 nan 8.150 nan 0.000 0.414 393 T N 0.858 115.369 114.554 -0.071 0.000 2.909 393 T HA 0.415 4.766 4.350 0.002 0.000 0.299 393 T C -0.869 173.858 174.700 0.045 0.000 1.073 393 T CA -0.345 61.714 62.100 -0.068 0.000 0.999 393 T CB 1.333 70.189 68.868 -0.020 0.000 1.098 393 T HN 0.520 nan 8.240 nan 0.000 0.477 394 L N 3.326 124.572 121.223 0.040 0.000 2.583 394 L HA 0.541 4.882 4.340 0.002 0.000 0.239 394 L C 0.875 177.791 176.870 0.075 0.000 1.347 394 L CA 0.974 55.865 54.840 0.086 0.000 1.246 394 L CB -1.494 40.592 42.059 0.045 0.000 1.496 394 L HN 1.071 nan 8.230 nan 0.000 0.413 395 G N 1.098 109.985 108.800 0.144 0.000 2.756 395 G HA2 -0.196 3.766 3.960 0.002 0.000 0.678 395 G HA3 -0.196 3.766 3.960 0.002 0.000 0.678 395 G C -0.403 174.532 174.900 0.058 0.000 1.349 395 G CA -0.781 44.321 45.100 0.003 0.000 0.847 395 G HN 0.409 nan 8.290 nan 0.000 0.548 396 K N -0.026 120.390 120.400 0.027 0.000 2.397 396 K HA 0.269 4.591 4.320 0.002 0.000 0.265 396 K C 1.972 178.593 176.600 0.036 0.000 0.982 396 K CA -0.003 56.311 56.287 0.045 0.000 0.931 396 K CB 0.618 33.135 32.500 0.029 0.000 0.943 396 K HN 0.472 nan 8.250 nan 0.000 0.501 397 V N 1.562 121.501 119.914 0.041 0.000 2.240 397 V HA -0.332 3.789 4.120 0.002 0.000 0.257 397 V C 1.135 177.229 176.094 -0.000 0.000 1.067 397 V CA 2.155 64.469 62.300 0.023 0.000 1.067 397 V CB -0.278 31.550 31.823 0.008 0.000 0.683 397 V HN 0.817 nan 8.190 nan 0.000 0.461 398 D N -1.672 118.725 120.400 -0.005 0.000 2.427 398 D HA 0.090 4.731 4.640 0.002 0.000 0.224 398 D C 1.864 178.163 176.300 -0.003 0.000 1.157 398 D CA -0.059 53.934 54.000 -0.012 0.000 0.828 398 D CB 0.560 41.353 40.800 -0.012 0.000 0.974 398 D HN 0.383 nan 8.370 nan 0.000 0.498 399 Q N 0.289 120.087 119.800 -0.004 0.000 1.916 399 Q HA 0.011 4.353 4.340 0.002 0.000 0.203 399 Q C 1.195 177.189 176.000 -0.011 0.000 0.983 399 Q CA 1.003 56.798 55.803 -0.014 0.000 0.846 399 Q CB -0.174 28.542 28.738 -0.037 0.000 0.909 399 Q HN 0.305 nan 8.270 nan 0.000 0.427 400 G N -1.969 106.825 108.800 -0.010 0.000 3.251 400 G HA2 0.574 4.536 3.960 0.002 0.000 0.248 400 G HA3 0.574 4.536 3.960 0.002 0.000 0.248 400 G C -1.141 173.769 174.900 0.016 0.000 1.320 400 G CA -0.077 45.022 45.100 -0.001 0.000 0.982 400 G HN 0.354 nan 8.290 nan 0.000 0.575 401 G N -1.123 107.690 108.800 0.023 0.000 2.707 401 G HA2 0.637 4.599 3.960 0.002 0.000 0.299 401 G HA3 0.637 4.599 3.960 0.002 0.000 0.299 401 G C -0.100 174.822 174.900 0.036 0.000 1.442 401 G CA 0.424 45.546 45.100 0.037 0.000 1.009 401 G HN 0.911 nan 8.290 nan 0.000 0.515 402 G N -0.357 108.468 108.800 0.043 0.000 2.736 402 G HA2 0.838 4.800 3.960 0.002 0.000 0.229 402 G HA3 0.838 4.800 3.960 0.002 0.000 0.229 402 G C 0.234 175.160 174.900 0.043 0.000 1.380 402 G CA -0.623 44.500 45.100 0.039 0.000 1.040 402 G HN 1.800 nan 8.290 nan 0.000 0.568 403 G N -1.022 107.801 108.800 0.038 0.000 2.362 403 G HA2 0.514 4.475 3.960 0.002 0.000 0.189 403 G HA3 0.514 4.475 3.960 0.002 0.000 0.189 403 G C -0.315 174.602 174.900 0.027 0.000 1.374 403 G CA 0.271 45.384 45.100 0.021 0.000 1.140 403 G HN 1.311 nan 8.290 nan 0.000 0.611 404 T N -0.270 114.291 114.554 0.013 0.000 2.889 404 T HA 0.702 5.054 4.350 0.002 0.000 0.278 404 T C 2.002 176.711 174.700 0.014 0.000 0.995 404 T CA -0.323 61.810 62.100 0.054 0.000 0.966 404 T CB 1.345 70.261 68.868 0.080 0.000 1.237 404 T HN 1.343 nan 8.240 nan 0.000 0.591 405 I N -1.098 119.556 120.570 0.139 0.000 3.444 405 I HA 0.241 4.412 4.170 0.002 0.000 0.287 405 I C 2.322 178.541 176.117 0.170 0.000 1.302 405 I CA 0.482 61.944 61.300 0.270 0.000 1.368 405 I CB -0.916 37.337 38.000 0.422 0.000 1.048 405 I HN 0.670 nan 8.210 nan 0.000 0.487 406 A N 3.719 126.572 122.820 0.055 0.000 1.927 406 A HA -0.283 4.038 4.320 0.002 0.000 0.220 406 A C 2.452 180.041 177.584 0.007 0.000 1.185 406 A CA 2.591 54.658 52.037 0.049 0.000 0.639 406 A CB -0.717 18.284 19.000 0.001 0.000 0.820 406 A HN 0.748 nan 8.150 nan 0.000 0.451 407 K N -1.688 118.575 120.400 -0.228 0.000 2.280 407 K HA -0.101 4.221 4.320 0.002 0.000 0.202 407 K C 1.272 177.700 176.600 -0.286 0.000 1.047 407 K CA 1.594 57.698 56.287 -0.305 0.000 0.942 407 K CB -0.493 31.738 32.500 -0.447 0.000 0.739 407 K HN 0.358 nan 8.250 nan 0.000 0.457 408 F N 0.235 120.184 119.950 -0.001 0.000 2.558 408 F HA 0.116 4.644 4.527 0.002 0.000 0.298 408 F C 1.321 176.911 175.800 -0.351 0.000 1.119 408 F CA 0.326 58.207 58.000 -0.197 0.000 1.451 408 F CB -0.273 38.517 39.000 -0.349 0.000 1.091 408 F HN -0.086 nan 8.300 nan 0.000 0.563 409 F N -0.764 119.191 119.950 0.008 0.000 2.582 409 F HA 0.283 4.811 4.527 0.002 0.000 0.290 409 F C 2.306 178.106 175.800 -0.001 0.000 1.115 409 F CA 0.514 58.503 58.000 -0.018 0.000 1.445 409 F CB -1.019 37.929 39.000 -0.087 0.000 1.126 409 F HN -0.107 nan 8.300 nan 0.000 0.574 410 A N -0.130 122.771 122.820 0.136 0.000 2.015 410 A HA -0.180 4.142 4.320 0.002 0.000 0.219 410 A C 2.086 179.693 177.584 0.040 0.000 1.163 410 A CA 1.592 53.658 52.037 0.049 0.000 0.646 410 A CB -0.718 18.278 19.000 -0.007 0.000 0.806 410 A HN 0.415 nan 8.150 nan 0.000 0.448 411 E N -0.091 120.129 120.200 0.034 0.000 2.268 411 E HA -0.101 4.250 4.350 0.002 0.000 0.195 411 E C 1.351 177.976 176.600 0.041 0.000 0.995 411 E CA 0.502 56.921 56.400 0.033 0.000 0.836 411 E CB -0.012 29.716 29.700 0.046 0.000 0.763 411 E HN 0.531 nan 8.360 nan 0.000 0.491 412 R N -0.936 119.599 120.500 0.057 0.000 2.480 412 R HA 0.147 4.489 4.340 0.002 0.000 0.277 412 R C 0.792 177.137 176.300 0.074 0.000 1.008 412 R CA 0.485 56.629 56.100 0.074 0.000 1.090 412 R CB 0.767 31.144 30.300 0.129 0.000 1.234 412 R HN 0.286 nan 8.270 nan 0.000 0.549 413 G N 0.354 109.185 108.800 0.052 0.000 2.225 413 G HA2 -0.276 3.686 3.960 0.002 0.000 0.254 413 G HA3 -0.276 3.686 3.960 0.002 0.000 0.254 413 G C 0.208 175.119 174.900 0.018 0.000 0.988 413 G CA 0.125 45.244 45.100 0.031 0.000 0.625 413 G HN 0.346 nan 8.290 nan 0.000 0.527 414 S N 1.184 116.908 115.700 0.040 0.000 2.585 414 S HA 0.515 4.986 4.470 0.002 0.000 0.277 414 S C -0.206 174.324 174.600 -0.117 0.000 1.241 414 S CA -0.654 57.537 58.200 -0.015 0.000 1.041 414 S CB 1.462 64.698 63.200 0.060 0.000 0.987 414 S HN 0.317 nan 8.310 nan 0.000 0.512 415 D N 1.579 121.794 120.400 -0.308 0.000 2.389 415 D HA 0.373 5.014 4.640 0.002 0.000 0.247 415 D C -0.558 175.308 176.300 -0.722 0.000 1.128 415 D CA 0.292 53.916 54.000 -0.628 0.000 0.884 415 D CB 1.179 41.297 40.800 -1.136 0.000 1.194 415 D HN 0.135 nan 8.370 nan 0.000 0.441 416 V N 3.176 122.847 119.914 -0.405 0.000 2.971 416 V HA 0.560 4.682 4.120 0.002 0.000 0.309 416 V C -0.124 176.135 176.094 0.274 0.000 1.130 416 V CA -0.880 61.412 62.300 -0.014 0.000 0.964 416 V CB 2.660 34.477 31.823 -0.010 0.000 1.029 416 V HN 0.443 nan 8.190 nan 0.000 0.427 417 I N 1.114 121.880 120.570 0.327 0.000 2.802 417 I HA 0.545 4.716 4.170 0.002 0.000 0.298 417 I C -1.028 175.120 176.117 0.052 0.000 1.176 417 I CA -0.246 61.155 61.300 0.168 0.000 1.025 417 I CB 2.725 40.761 38.000 0.061 0.000 1.243 417 I HN 0.752 nan 8.210 nan 0.000 0.424 421 P HA 0.534 nan 4.420 nan 0.000 0.276 421 P C -0.548 176.756 177.300 0.006 0.000 1.261 421 P CA -0.157 62.928 63.100 -0.026 0.000 0.800 421 P CB 1.195 32.865 31.700 -0.049 0.000 1.066 422 A N 1.618 124.443 122.820 0.008 0.000 2.271 422 A HA 0.566 4.888 4.320 0.002 0.000 0.317 422 A C -0.319 177.282 177.584 0.028 0.000 1.245 422 A CA -0.550 51.498 52.037 0.019 0.000 0.857 422 A CB -0.308 18.698 19.000 0.010 0.000 1.175 422 A HN 0.432 nan 8.150 nan 0.000 0.512 423 L N 1.320 122.566 121.223 0.039 0.000 2.416 423 L HA 0.612 4.954 4.340 0.002 0.000 0.263 423 L C -0.784 176.121 176.870 0.058 0.000 1.065 423 L CA -1.012 53.854 54.840 0.043 0.000 0.798 423 L CB 1.183 43.271 42.059 0.048 0.000 1.267 423 L HN 0.544 nan 8.230 nan 0.000 0.467 424 L N 0.532 121.790 121.223 0.057 0.000 2.439 424 L HA 0.737 5.078 4.340 0.002 0.000 0.270 424 L C 0.035 176.951 176.870 0.078 0.000 0.972 424 L CA 0.329 55.217 54.840 0.081 0.000 0.836 424 L CB 1.246 43.349 42.059 0.074 0.000 1.255 424 L HN 0.761 nan 8.230 nan 0.000 0.404 428 S N 0.613 116.420 115.700 0.179 0.000 2.730 428 S HA 0.287 4.759 4.470 0.002 0.000 0.284 428 S C -2.005 172.610 174.600 0.025 0.000 1.153 428 S CA -1.188 56.947 58.200 -0.109 0.000 0.995 428 S CB 2.293 65.251 63.200 -0.403 0.000 1.058 428 S HN -0.174 nan 8.310 nan 0.000 0.552 429 P HA 0.161 nan 4.420 nan 0.000 0.226 429 P C -0.359 177.206 177.300 0.442 0.000 1.153 429 P CA 0.873 63.986 63.100 0.022 0.000 0.777 429 P CB -0.019 31.492 31.700 -0.316 0.000 0.794 430 F N 0.435 120.455 119.950 0.116 0.000 2.710 430 F HA 0.253 4.781 4.527 0.002 0.000 0.345 430 F C -0.124 175.714 175.800 0.064 0.000 1.362 430 F CA -1.519 56.557 58.000 0.126 0.000 1.175 430 F CB 0.179 39.202 39.000 0.039 0.000 1.561 430 F HN -0.276 nan 8.300 nan 0.000 0.593 431 E N 3.343 123.542 120.200 -0.002 0.000 2.392 431 E HA 0.224 4.576 4.350 0.002 0.000 0.264 431 E C -0.379 176.117 176.600 -0.173 0.000 1.024 431 E CA -0.051 56.322 56.400 -0.045 0.000 0.903 431 E CB 1.349 31.058 29.700 0.016 0.000 0.963 431 E HN 0.203 nan 8.360 nan 0.000 0.432 432 I N 2.298 122.810 120.570 -0.097 0.000 2.404 432 I HA 0.202 4.373 4.170 0.002 0.000 0.293 432 I C 0.190 176.291 176.117 -0.025 0.000 0.992 432 I CA -0.222 61.018 61.300 -0.100 0.000 1.149 432 I CB 1.179 39.146 38.000 -0.055 0.000 1.315 432 I HN 0.543 nan 8.210 nan 0.000 0.446 433 S N 3.610 119.302 115.700 -0.014 0.000 2.627 433 S HA 0.564 5.036 4.470 0.002 0.000 0.283 433 S C -0.607 174.014 174.600 0.035 0.000 1.127 433 S CA -0.698 57.511 58.200 0.014 0.000 0.863 433 S CB 2.069 65.274 63.200 0.009 0.000 1.121 433 S HN 0.510 nan 8.310 nan 0.000 0.479 434 S N 0.137 115.860 115.700 0.038 0.000 2.480 434 S HA 0.353 4.824 4.470 0.002 0.000 0.286 434 S C 0.899 175.515 174.600 0.027 0.000 1.180 434 S CA -0.690 57.556 58.200 0.077 0.000 1.075 434 S CB 0.595 63.846 63.200 0.086 0.000 0.996 434 S HN 0.736 nan 8.310 nan 0.000 0.487 435 K N 3.297 123.750 120.400 0.088 0.000 2.063 435 K HA -0.140 4.181 4.320 0.002 0.000 0.208 435 K C 2.224 178.695 176.600 -0.214 0.000 1.048 435 K CA 1.594 57.887 56.287 0.010 0.000 0.928 435 K CB -0.335 32.243 32.500 0.131 0.000 0.713 435 K HN 0.730 nan 8.250 nan 0.000 0.442 436 A N 1.812 124.325 122.820 -0.511 0.000 1.902 436 A HA -0.199 4.122 4.320 0.002 0.000 0.217 436 A C 1.640 179.038 177.584 -0.311 0.000 1.181 436 A CA 1.828 53.423 52.037 -0.736 0.000 0.623 436 A CB -0.354 17.852 19.000 -1.323 0.000 0.818 436 A HN 0.194 nan 8.150 nan 0.000 0.443 437 D N -0.162 120.120 120.400 -0.196 0.000 2.144 437 D HA -0.114 4.528 4.640 0.002 0.000 0.200 437 D C 1.943 178.169 176.300 -0.124 0.000 0.978 437 D CA 0.722 54.645 54.000 -0.127 0.000 0.833 437 D CB -0.351 40.407 40.800 -0.070 0.000 0.961 437 D HN 0.416 nan 8.370 nan 0.000 0.470 438 L N -0.014 121.150 121.223 -0.099 0.000 1.971 438 L HA -0.239 4.102 4.340 0.002 0.000 0.215 438 L C 2.381 179.225 176.870 -0.042 0.000 1.072 438 L CA 1.469 56.258 54.840 -0.084 0.000 0.758 438 L CB -0.379 41.640 42.059 -0.067 0.000 0.889 438 L HN -0.053 nan 8.230 nan 0.000 0.433 439 F N 1.296 121.127 119.950 -0.199 0.000 2.065 439 F HA -0.316 4.212 4.527 0.002 0.000 0.298 439 F C 2.524 178.130 175.800 -0.324 0.000 1.112 439 F CA 2.276 60.055 58.000 -0.369 0.000 1.212 439 F CB -0.360 38.450 39.000 -0.316 0.000 0.975 439 F HN 0.178 nan 8.300 nan 0.000 0.476 440 E N -0.576 119.496 120.200 -0.213 0.000 2.267 440 E HA -0.148 4.204 4.350 0.002 0.000 0.197 440 E C 2.041 178.419 176.600 -0.371 0.000 0.998 440 E CA 1.715 57.939 56.400 -0.294 0.000 0.830 440 E CB -0.415 29.186 29.700 -0.165 0.000 0.751 440 E HN 0.407 nan 8.360 nan 0.000 0.491 441 T N -0.441 113.891 114.554 -0.370 0.000 2.737 441 T HA -0.171 4.180 4.350 0.002 0.000 0.265 441 T C 1.412 175.693 174.700 -0.699 0.000 1.038 441 T CA 1.344 63.117 62.100 -0.545 0.000 1.144 441 T CB -0.590 67.981 68.868 -0.496 0.000 0.866 441 T HN 0.388 nan 8.240 nan 0.000 0.434 442 Y N 2.344 122.263 120.300 -0.637 0.000 2.165 442 Y HA -0.147 4.404 4.550 0.002 0.000 0.286 442 Y C 2.126 177.722 175.900 -0.506 0.000 1.155 442 Y CA 0.611 58.382 58.100 -0.548 0.000 1.164 442 Y CB -0.871 37.147 38.460 -0.738 0.000 0.978 442 Y HN 0.001 nan 8.280 nan 0.000 0.513 443 V N 0.967 120.290 119.914 -0.986 0.000 2.407 443 V HA -0.290 3.832 4.120 0.002 0.000 0.248 443 V C 2.762 178.543 176.094 -0.522 0.000 1.055 443 V CA 1.787 63.552 62.300 -0.892 0.000 1.049 443 V CB -1.675 29.734 31.823 -0.690 0.000 0.662 443 V HN 0.599 nan 8.190 nan 0.000 0.455 444 A N -1.191 121.382 122.820 -0.411 0.000 1.873 444 A HA -0.176 4.145 4.320 0.002 0.000 0.215 444 A C 2.144 179.668 177.584 -0.100 0.000 1.186 444 A CA 1.593 53.484 52.037 -0.243 0.000 0.616 444 A CB -0.781 18.085 19.000 -0.223 0.000 0.823 444 A HN 0.587 nan 8.150 nan 0.000 0.442 445 Y N -0.706 119.464 120.300 -0.216 0.000 2.165 445 Y HA -0.260 4.292 4.550 0.002 0.000 0.286 445 Y C 2.812 178.607 175.900 -0.176 0.000 1.155 445 Y CA 1.379 59.383 58.100 -0.160 0.000 1.164 445 Y CB -0.138 38.262 38.460 -0.100 0.000 0.978 445 Y HN 0.338 nan 8.280 nan 0.000 0.513 446 R N 0.864 121.301 120.500 -0.104 0.000 2.066 446 R HA -0.169 4.173 4.340 0.002 0.000 0.232 446 R C 2.519 178.737 176.300 -0.138 0.000 1.131 446 R CA 1.791 57.795 56.100 -0.160 0.000 0.955 446 R CB -0.364 29.721 30.300 -0.358 0.000 0.851 446 R HN 0.312 nan 8.270 nan 0.000 0.432 447 S N 0.569 116.166 115.700 -0.172 0.000 2.383 447 S HA -0.074 4.398 4.470 0.002 0.000 0.227 447 S C 1.344 175.886 174.600 -0.097 0.000 1.026 447 S CA 0.415 58.535 58.200 -0.134 0.000 0.981 447 S CB -0.496 62.614 63.200 -0.150 0.000 0.818 447 S HN 0.213 nan 8.310 nan 0.000 0.472 451 K N 0.620 120.996 120.400 -0.041 0.000 2.365 451 K HA 0.298 4.619 4.320 0.002 0.000 0.195 451 K C 1.242 177.824 176.600 -0.030 0.000 1.079 451 K CA 0.040 56.304 56.287 -0.039 0.000 0.979 451 K CB 0.685 33.152 32.500 -0.055 0.000 0.929 451 K HN 0.075 nan 8.250 nan 0.000 0.523 452 L N 0.000 121.207 121.223 -0.027 0.000 2.949 452 L HA 0.000 4.341 4.340 0.002 0.000 0.249 452 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 452 L CB 0.000 42.071 42.059 0.020 0.000 0.961 452 L HN 0.000 nan 8.230 nan 0.000 0.502