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 2hk3_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIKSGKARAH TNIALIKYWG KKDEALIIPM NNSISVTLEK FYTETKVTFN DATA SEQUENCE DQLTQDQFWL NGEKVSGKEL EKISKYMDIV RNRAGIDWYA EIESDNFVPT DATA SEQUENCE AAGLASSASA YAALAAACNQ ALDMQLSDKD LSRLARIGSG SASRSIYGGF DATA SEQUENCE AEWEKGYSDE TSYAVPLESN HFEDDLAMIF VVINQHSKKV PSRYGMSLTR DATA SEQUENCE NTSRFYQYWL DHIDEDLAEA KAAIQDKDFK RLGEVIEENG LRMHATNLGS DATA SEQUENCE TPPFTYLVQE SYDVMALVHE CREAGYPCYF TMDAGPNVKI LVEKKNKQQI DATA SEQUENCE IDKLLTQFDN NQIIDSDIIA TGIEIIEXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXH DATA SEQUENCE MLE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.446 176.300 0.244 0.000 1.140 1 M CA 0.000 55.389 55.300 0.149 0.000 0.988 1 M CB 0.000 32.608 32.600 0.012 0.000 1.302 2 I N 1.600 122.271 120.570 0.168 0.000 2.813 2 I HA 0.219 4.411 4.170 0.037 0.000 0.287 2 I C -0.245 176.059 176.117 0.311 0.000 1.196 2 I CA 0.209 61.652 61.300 0.237 0.000 1.421 2 I CB 0.323 38.406 38.000 0.139 0.000 1.365 2 I HN 0.141 nan 8.210 nan 0.000 0.591 3 K N 4.862 125.512 120.400 0.416 0.000 2.358 3 K HA 0.514 4.856 4.320 0.037 0.000 0.260 3 K C -0.761 176.042 176.600 0.338 0.000 0.956 3 K CA -0.492 55.987 56.287 0.320 0.000 0.834 3 K CB 1.826 34.482 32.500 0.261 0.000 1.102 3 K HN 0.903 nan 8.250 nan 0.000 0.431 4 S N 0.650 116.486 115.700 0.226 0.000 2.588 4 S HA 0.874 5.366 4.470 0.037 0.000 0.275 4 S C -0.602 174.088 174.600 0.151 0.000 1.130 4 S CA -0.899 57.421 58.200 0.200 0.000 0.855 4 S CB 2.165 65.450 63.200 0.142 0.000 1.116 4 S HN 0.647 nan 8.310 nan 0.000 0.472 5 G N 0.365 109.248 108.800 0.139 0.000 2.742 5 G HA2 0.615 4.597 3.960 0.037 0.000 0.296 5 G HA3 0.615 4.597 3.960 0.037 0.000 0.296 5 G C -2.036 172.920 174.900 0.093 0.000 1.436 5 G CA -0.828 44.339 45.100 0.112 0.000 0.928 5 G HN 0.795 nan 8.290 nan 0.000 0.520 6 K N 0.109 120.552 120.400 0.072 0.000 2.482 6 K HA 0.788 5.130 4.320 0.037 0.000 0.251 6 K C -0.857 175.775 176.600 0.053 0.000 0.936 6 K CA -0.580 55.746 56.287 0.065 0.000 0.791 6 K CB 2.167 34.700 32.500 0.055 0.000 1.213 6 K HN 1.055 nan 8.250 nan 0.000 0.428 7 A N 3.138 125.993 122.820 0.057 0.000 2.587 7 A HA 0.645 4.987 4.320 0.037 0.000 0.293 7 A C -1.693 175.919 177.584 0.047 0.000 1.087 7 A CA -0.841 51.222 52.037 0.044 0.000 0.692 7 A CB 1.747 20.775 19.000 0.046 0.000 1.291 7 A HN 0.742 nan 8.150 nan 0.000 0.407 8 R N 0.899 121.413 120.500 0.022 0.000 2.437 8 R HA 0.706 5.068 4.340 0.037 0.000 0.310 8 R C -0.847 175.473 176.300 0.033 0.000 0.955 8 R CA -0.174 55.929 56.100 0.005 0.000 0.851 8 R CB 1.513 31.743 30.300 -0.117 0.000 1.161 8 R HN 1.153 nan 8.270 nan 0.000 0.446 9 A N 3.704 126.560 122.820 0.060 0.000 2.355 9 A HA 0.472 4.814 4.320 0.037 0.000 0.317 9 A C -1.427 176.224 177.584 0.111 0.000 1.094 9 A CA -0.733 51.369 52.037 0.109 0.000 0.764 9 A CB 0.939 19.992 19.000 0.088 0.000 1.230 9 A HN 0.871 nan 8.150 nan 0.000 0.448 10 H N 0.533 119.687 119.070 0.140 0.000 2.482 10 H HA 0.497 5.074 4.556 0.036 0.000 0.344 10 H C 1.185 176.616 175.328 0.172 0.000 1.151 10 H CA 0.879 57.044 56.048 0.196 0.000 1.300 10 H CB 1.175 31.026 29.762 0.147 0.000 1.494 10 H HN 0.762 nan 8.280 nan 0.000 0.542 11 T N 0.166 114.901 114.554 0.302 0.000 2.900 11 T HA 0.170 4.542 4.350 0.037 0.000 0.307 11 T C 0.236 175.084 174.700 0.248 0.000 1.065 11 T CA -0.783 61.463 62.100 0.242 0.000 1.105 11 T CB 0.221 69.227 68.868 0.230 0.000 0.979 11 T HN 0.850 nan 8.240 nan 0.000 0.544 12 N N 1.087 119.910 118.700 0.205 0.000 2.265 12 N HA 0.557 5.319 4.740 0.037 0.000 0.300 12 N C -1.325 174.302 175.510 0.194 0.000 1.148 12 N CA -1.132 52.029 53.050 0.186 0.000 0.772 12 N CB 1.368 39.950 38.487 0.158 0.000 1.434 12 N HN 0.514 nan 8.380 nan 0.000 0.481 13 I N 0.852 121.529 120.570 0.178 0.000 2.406 13 I HA 0.436 4.628 4.170 0.037 0.000 0.290 13 I C 0.086 176.292 176.117 0.147 0.000 0.999 13 I CA -0.930 60.468 61.300 0.162 0.000 1.124 13 I CB 1.010 39.093 38.000 0.138 0.000 1.289 13 I HN 0.856 nan 8.210 nan 0.000 0.441 14 A N 6.946 129.868 122.820 0.171 0.000 2.451 14 A HA 0.430 4.772 4.320 0.037 0.000 0.266 14 A C 0.953 178.631 177.584 0.158 0.000 1.119 14 A CA -0.100 52.055 52.037 0.196 0.000 0.786 14 A CB 0.290 19.448 19.000 0.262 0.000 1.061 14 A HN 0.827 nan 8.150 nan 0.000 0.503 15 L N 2.780 124.098 121.223 0.159 0.000 2.221 15 L HA 0.146 4.508 4.340 0.037 0.000 0.202 15 L C 0.081 177.031 176.870 0.133 0.000 1.074 15 L CA 0.392 55.309 54.840 0.129 0.000 0.795 15 L CB -0.159 41.982 42.059 0.136 0.000 0.960 15 L HN 0.514 nan 8.230 nan 0.000 0.458 16 I N 1.380 122.048 120.570 0.162 0.000 2.339 16 I HA 0.219 4.411 4.170 0.037 0.000 0.290 16 I C -0.068 176.217 176.117 0.279 0.000 0.994 16 I CA -0.703 60.706 61.300 0.182 0.000 1.191 16 I CB 1.237 39.305 38.000 0.113 0.000 1.343 16 I HN -0.030 nan 8.210 nan 0.000 0.458 17 K N 5.499 126.137 120.400 0.397 0.000 2.270 17 K HA 0.091 4.433 4.320 0.037 0.000 0.276 17 K C -0.428 176.496 176.600 0.540 0.000 1.023 17 K CA -0.500 56.035 56.287 0.414 0.000 0.955 17 K CB 0.594 33.251 32.500 0.261 0.000 0.975 17 K HN 0.389 nan 8.250 nan 0.000 0.471 18 Y N 2.774 123.279 120.300 0.342 0.000 2.436 18 Y HA 0.174 4.753 4.550 0.047 0.000 0.343 18 Y C -0.895 175.250 175.900 0.408 0.000 1.008 18 Y CA -0.802 57.497 58.100 0.331 0.000 1.241 18 Y CB 0.423 39.103 38.460 0.367 0.000 1.153 18 Y HN 0.556 nan 8.280 nan 0.000 0.521 19 W N 7.910 129.167 121.300 -0.071 0.000 2.527 19 W HA 0.460 5.140 4.660 0.035 0.000 0.293 19 W C -0.855 175.594 176.519 -0.116 0.000 1.036 19 W CA -0.412 56.732 57.345 -0.335 0.000 1.233 19 W CB 1.164 30.224 29.460 -0.666 0.000 1.116 19 W HN 1.057 nan 8.180 nan 0.000 0.335 20 G N 3.383 111.862 108.800 -0.534 0.000 3.367 20 G HA2 -0.141 3.841 3.960 0.037 0.000 0.686 20 G HA3 -0.141 3.841 3.960 0.037 0.000 0.686 20 G C -1.510 173.377 174.900 -0.022 0.000 1.146 20 G CA -1.020 43.902 45.100 -0.295 0.000 0.913 20 G HN 0.304 nan 8.290 nan 0.000 0.554 21 K N 1.697 122.067 120.400 -0.049 0.000 2.130 21 K HA 0.414 4.756 4.320 0.037 0.000 0.268 21 K C 1.261 177.876 176.600 0.025 0.000 0.983 21 K CA -0.855 55.469 56.287 0.061 0.000 0.893 21 K CB 2.046 34.588 32.500 0.070 0.000 1.066 21 K HN 0.420 nan 8.250 nan 0.000 0.450 22 K N 0.952 121.380 120.400 0.046 0.000 2.044 22 K HA -0.072 4.270 4.320 0.037 0.000 0.204 22 K C -0.103 176.518 176.600 0.035 0.000 1.049 22 K CA 1.243 57.554 56.287 0.041 0.000 0.945 22 K CB 0.334 32.862 32.500 0.046 0.000 0.724 22 K HN 0.560 nan 8.250 nan 0.000 0.440 23 D N 0.563 120.992 120.400 0.048 0.000 2.481 23 D HA 0.054 4.716 4.640 0.037 0.000 0.246 23 D C 0.362 176.695 176.300 0.055 0.000 1.109 23 D CA -0.026 54.002 54.000 0.048 0.000 0.845 23 D CB 1.602 42.436 40.800 0.057 0.000 1.160 23 D HN 0.020 nan 8.370 nan 0.000 0.534 24 E N 2.226 122.446 120.200 0.034 0.000 2.072 24 E HA -0.116 4.256 4.350 0.037 0.000 0.191 24 E C 1.586 178.213 176.600 0.044 0.000 0.985 24 E CA 0.741 57.161 56.400 0.033 0.000 0.801 24 E CB 0.099 29.803 29.700 0.007 0.000 0.750 24 E HN 0.568 nan 8.360 nan 0.000 0.452 25 A N 1.106 123.948 122.820 0.038 0.000 1.929 25 A HA -0.051 4.291 4.320 0.037 0.000 0.216 25 A C 2.217 179.828 177.584 0.045 0.000 1.176 25 A CA 0.857 52.916 52.037 0.037 0.000 0.628 25 A CB -0.377 18.641 19.000 0.030 0.000 0.816 25 A HN 0.134 nan 8.150 nan 0.000 0.444 26 L N -0.868 120.388 121.223 0.055 0.000 2.529 26 L HA 0.271 4.633 4.340 0.037 0.000 0.223 26 L C -0.115 176.812 176.870 0.095 0.000 1.113 26 L CA -0.060 54.818 54.840 0.064 0.000 0.861 26 L CB -0.099 41.996 42.059 0.060 0.000 1.012 26 L HN 0.347 nan 8.230 nan 0.000 0.461 27 I N 0.937 121.577 120.570 0.116 0.000 6.631 27 I HA -0.251 3.941 4.170 0.037 0.000 0.126 27 I C -0.427 175.850 176.117 0.267 0.000 1.826 27 I CA 0.411 61.825 61.300 0.190 0.000 2.046 27 I CB -1.675 36.420 38.000 0.158 0.000 3.516 27 I HN 0.129 nan 8.210 nan 0.000 0.172 28 I N 4.806 125.479 120.570 0.173 0.000 2.336 28 I HA 0.429 4.621 4.170 0.037 0.000 0.292 28 I C -1.735 174.391 176.117 0.016 0.000 0.991 28 I CA -1.694 59.674 61.300 0.114 0.000 1.227 28 I CB 1.576 39.620 38.000 0.073 0.000 1.366 28 I HN -0.028 nan 8.210 nan 0.000 0.466 29 P HA 0.234 nan 4.420 nan 0.000 0.281 29 P C 0.138 177.383 177.300 -0.091 0.000 1.264 29 P CA -0.603 62.374 63.100 -0.206 0.000 0.824 29 P CB 1.222 32.450 31.700 -0.787 0.000 1.092 30 M N -0.106 119.524 119.600 0.051 0.000 2.394 30 M HA 0.011 4.513 4.480 0.037 0.000 0.264 30 M C 0.790 177.129 176.300 0.065 0.000 1.073 30 M CA 1.288 56.650 55.300 0.103 0.000 1.111 30 M CB -1.229 31.521 32.600 0.249 0.000 1.401 30 M HN 0.513 nan 8.290 nan 0.000 0.448 31 N N -0.341 118.377 118.700 0.029 0.000 2.484 31 N HA 0.164 4.926 4.740 0.037 0.000 0.269 31 N C -1.451 173.987 175.510 -0.120 0.000 1.237 31 N CA -0.669 52.373 53.050 -0.012 0.000 0.838 31 N CB 0.692 39.223 38.487 0.073 0.000 1.593 31 N HN -0.151 nan 8.380 nan 0.000 0.485 32 N N 0.393 119.018 118.700 -0.125 0.000 2.329 32 N HA 0.108 4.870 4.740 0.037 0.000 0.237 32 N C -0.272 175.255 175.510 0.028 0.000 1.258 32 N CA 0.313 53.300 53.050 -0.106 0.000 0.866 32 N CB 0.362 38.816 38.487 -0.055 0.000 1.102 32 N HN 0.700 nan 8.380 nan 0.000 0.440 33 S N -0.293 115.474 115.700 0.111 0.000 2.570 33 S HA 0.735 5.227 4.470 0.037 0.000 0.286 33 S C -0.580 174.159 174.600 0.231 0.000 1.099 33 S CA -0.951 57.387 58.200 0.230 0.000 0.913 33 S CB 1.245 64.663 63.200 0.363 0.000 1.085 33 S HN 0.389 nan 8.310 nan 0.000 0.480 34 I N 2.508 123.208 120.570 0.217 0.000 2.436 34 I HA 0.527 4.719 4.170 0.037 0.000 0.289 34 I C -0.036 176.221 176.117 0.234 0.000 1.010 34 I CA -0.288 61.140 61.300 0.214 0.000 1.098 34 I CB 2.182 40.290 38.000 0.180 0.000 1.266 34 I HN 0.947 nan 8.210 nan 0.000 0.434 35 S N 5.178 121.016 115.700 0.230 0.000 2.671 35 S HA 0.759 5.251 4.470 0.037 0.000 0.299 35 S C -1.013 173.642 174.600 0.091 0.000 1.116 35 S CA -0.803 57.505 58.200 0.180 0.000 0.912 35 S CB 2.381 65.690 63.200 0.181 0.000 1.130 35 S HN 0.285 nan 8.310 nan 0.000 0.501 36 V N 1.555 121.467 119.914 -0.004 0.000 2.487 36 V HA 0.527 4.669 4.120 0.037 0.000 0.298 36 V C -0.422 175.652 176.094 -0.034 0.000 1.028 36 V CA -0.355 61.830 62.300 -0.191 0.000 0.860 36 V CB 1.946 33.569 31.823 -0.334 0.000 0.991 36 V HN 1.116 nan 8.190 nan 0.000 0.427 37 T N 7.748 122.281 114.554 -0.036 0.000 2.794 37 T HA 0.487 4.859 4.350 0.037 0.000 0.296 37 T C -0.196 174.526 174.700 0.038 0.000 0.949 37 T CA -0.058 62.070 62.100 0.047 0.000 1.101 37 T CB 0.299 69.198 68.868 0.051 0.000 0.905 37 T HN 0.384 nan 8.240 nan 0.000 0.516 38 L N 3.532 124.842 121.223 0.145 0.000 2.295 38 L HA 0.361 4.723 4.340 0.037 0.000 0.285 38 L C 1.657 178.627 176.870 0.166 0.000 1.035 38 L CA -0.685 54.250 54.840 0.158 0.000 0.806 38 L CB 1.441 43.683 42.059 0.305 0.000 1.214 38 L HN 0.764 nan 8.230 nan 0.000 0.426 39 E N 2.290 122.509 120.200 0.031 0.000 2.158 39 E HA -0.213 4.159 4.350 0.037 0.000 0.191 39 E C 1.751 178.451 176.600 0.167 0.000 0.982 39 E CA 1.077 57.485 56.400 0.013 0.000 0.823 39 E CB 0.192 29.834 29.700 -0.096 0.000 0.766 39 E HN 0.554 nan 8.360 nan 0.000 0.468 40 K N -0.206 120.125 120.400 -0.116 0.000 2.155 40 K HA 0.039 4.381 4.320 0.037 0.000 0.203 40 K C -0.572 175.817 176.600 -0.352 0.000 1.052 40 K CA 0.603 56.664 56.287 -0.376 0.000 0.948 40 K CB 0.017 31.964 32.500 -0.923 0.000 0.728 40 K HN 0.092 nan 8.250 nan 0.000 0.448 41 F N 0.784 120.831 119.950 0.161 0.000 2.469 41 F HA 0.386 4.934 4.527 0.035 0.000 0.332 41 F C -0.434 175.413 175.800 0.079 0.000 1.103 41 F CA -1.124 56.873 58.000 -0.005 0.000 0.979 41 F CB 1.221 40.176 39.000 -0.076 0.000 1.137 41 F HN 0.007 nan 8.300 nan 0.000 0.463 42 Y N -1.663 118.700 120.300 0.105 0.000 2.750 42 Y HA 0.791 5.362 4.550 0.036 0.000 0.335 42 Y C -1.328 174.615 175.900 0.071 0.000 1.252 42 Y CA -1.493 56.548 58.100 -0.099 0.000 1.064 42 Y CB 1.166 39.263 38.460 -0.605 0.000 1.321 42 Y HN 0.375 nan 8.280 nan 0.000 0.451 43 T N 1.221 115.916 114.554 0.236 0.000 2.886 43 T HA 0.406 4.778 4.350 0.037 0.000 0.292 43 T C -1.330 173.538 174.700 0.280 0.000 1.012 43 T CA -0.841 61.391 62.100 0.219 0.000 0.982 43 T CB 1.604 70.530 68.868 0.097 0.000 1.018 43 T HN 0.596 nan 8.240 nan 0.000 0.451 44 E N 1.798 122.199 120.200 0.335 0.000 2.133 44 E HA 0.504 4.876 4.350 0.037 0.000 0.274 44 E C -0.786 175.919 176.600 0.175 0.000 0.930 44 E CA -0.636 55.912 56.400 0.247 0.000 0.770 44 E CB 1.447 31.334 29.700 0.313 0.000 1.104 44 E HN 0.392 nan 8.360 nan 0.000 0.403 45 T N 3.153 117.783 114.554 0.126 0.000 2.841 45 T HA 0.256 4.628 4.350 0.037 0.000 0.285 45 T C -0.611 174.149 174.700 0.101 0.000 0.991 45 T CA -0.723 61.446 62.100 0.114 0.000 0.966 45 T CB 1.324 70.245 68.868 0.089 0.000 0.962 45 T HN 0.198 nan 8.240 nan 0.000 0.438 46 K N 2.702 123.165 120.400 0.104 0.000 2.159 46 K HA 0.706 5.048 4.320 0.037 0.000 0.266 46 K C -1.251 175.402 176.600 0.088 0.000 0.975 46 K CA -0.635 55.706 56.287 0.089 0.000 0.865 46 K CB 1.655 34.198 32.500 0.072 0.000 1.087 46 K HN 0.405 nan 8.250 nan 0.000 0.446 47 V N 3.265 123.227 119.914 0.079 0.000 2.604 47 V HA 0.491 4.633 4.120 0.037 0.000 0.305 47 V C -1.313 174.800 176.094 0.031 0.000 1.043 47 V CA -0.218 62.096 62.300 0.023 0.000 0.888 47 V CB 2.175 34.010 31.823 0.020 0.000 0.995 47 V HN 0.896 nan 8.190 nan 0.000 0.429 48 T N 7.406 121.927 114.554 -0.055 0.000 2.930 48 T HA 0.508 4.880 4.350 0.037 0.000 0.313 48 T C -0.835 173.852 174.700 -0.023 0.000 1.019 48 T CA 0.009 62.133 62.100 0.040 0.000 1.004 48 T CB 0.439 69.340 68.868 0.055 0.000 0.987 48 T HN 0.386 nan 8.240 nan 0.000 0.456 49 F N 3.151 123.230 119.950 0.215 0.000 2.420 49 F HA 0.419 4.967 4.527 0.036 0.000 0.352 49 F C 1.066 177.062 175.800 0.326 0.000 1.108 49 F CA -0.527 57.667 58.000 0.322 0.000 1.162 49 F CB 0.774 40.012 39.000 0.397 0.000 1.118 49 F HN 0.443 nan 8.300 nan 0.000 0.510 50 N N 2.448 121.323 118.700 0.293 0.000 2.454 50 N HA 0.069 4.831 4.740 0.037 0.000 0.291 50 N C -0.132 175.128 175.510 -0.418 0.000 1.079 50 N CA -0.549 52.432 53.050 -0.114 0.000 0.893 50 N CB 1.270 39.729 38.487 -0.046 0.000 1.512 50 N HN 0.676 nan 8.380 nan 0.000 0.497 51 D N 2.500 122.231 120.400 -1.116 0.000 2.384 51 D HA -0.164 4.498 4.640 0.037 0.000 0.222 51 D C 1.072 177.127 176.300 -0.407 0.000 0.976 51 D CA 1.128 54.476 54.000 -1.087 0.000 0.915 51 D CB 0.365 40.370 40.800 -1.325 0.000 0.896 51 D HN 0.470 nan 8.370 nan 0.000 0.523 52 Q N -0.777 118.861 119.800 -0.270 0.000 2.373 52 Q HA 0.245 4.607 4.340 0.037 0.000 0.210 52 Q C 0.040 176.012 176.000 -0.046 0.000 0.913 52 Q CA -0.237 55.486 55.803 -0.132 0.000 0.911 52 Q CB 0.058 28.723 28.738 -0.122 0.000 1.040 52 Q HN 0.181 nan 8.270 nan 0.000 0.521 53 L N 1.117 122.328 121.223 -0.020 0.000 2.540 53 L HA -0.013 4.349 4.340 0.037 0.000 0.276 53 L C 1.239 178.192 176.870 0.139 0.000 1.212 53 L CA 1.201 56.077 54.840 0.059 0.000 0.893 53 L CB 0.885 43.006 42.059 0.103 0.000 1.138 53 L HN 0.361 nan 8.230 nan 0.000 0.491 54 T N 0.478 115.064 114.554 0.053 0.000 3.044 54 T HA 0.183 4.555 4.350 0.037 0.000 0.250 54 T C 0.592 175.091 174.700 -0.334 0.000 1.081 54 T CA 0.056 62.166 62.100 0.017 0.000 1.040 54 T CB 0.266 69.120 68.868 -0.024 0.000 0.962 54 T HN 0.560 nan 8.240 nan 0.000 0.506 55 Q N 0.036 119.526 119.800 -0.517 0.000 2.578 55 Q HA 0.258 4.620 4.340 0.037 0.000 0.284 55 Q C -1.860 173.866 176.000 -0.456 0.000 0.960 55 Q CA -0.836 54.451 55.803 -0.861 0.000 0.809 55 Q CB 1.930 30.424 28.738 -0.405 0.000 1.462 55 Q HN 0.186 nan 8.270 nan 0.000 0.392 56 D N 2.349 122.550 120.400 -0.331 0.000 2.399 56 D HA 0.111 4.773 4.640 0.037 0.000 0.241 56 D C -0.505 175.753 176.300 -0.070 0.000 1.133 56 D CA 0.525 54.507 54.000 -0.030 0.000 0.890 56 D CB 0.882 41.716 40.800 0.056 0.000 1.201 56 D HN 0.302 nan 8.370 nan 0.000 0.432 57 Q N 0.891 120.682 119.800 -0.016 0.000 2.413 57 Q HA 0.566 4.928 4.340 0.037 0.000 0.276 57 Q C -1.127 174.865 176.000 -0.012 0.000 1.099 57 Q CA -0.913 54.814 55.803 -0.127 0.000 0.814 57 Q CB 2.638 31.258 28.738 -0.197 0.000 1.379 57 Q HN 0.355 nan 8.270 nan 0.000 0.436 58 F N 1.649 121.332 119.950 -0.444 0.000 2.562 58 F HA 0.498 5.048 4.527 0.039 0.000 0.319 58 F C -1.951 173.588 175.800 -0.434 0.000 1.154 58 F CA -1.128 56.726 58.000 -0.243 0.000 0.931 58 F CB 1.239 40.136 39.000 -0.171 0.000 1.198 58 F HN 0.542 nan 8.300 nan 0.000 0.444 59 W N 8.081 129.218 121.300 -0.272 0.000 2.529 59 W HA 0.570 5.251 4.660 0.036 0.000 0.321 59 W C -1.472 174.671 176.519 -0.625 0.000 1.047 59 W CA -0.993 56.108 57.345 -0.406 0.000 1.216 59 W CB 2.221 31.573 29.460 -0.180 0.000 1.357 59 W HN 0.396 nan 8.180 nan 0.000 0.489 60 L N 5.620 126.540 121.223 -0.505 0.000 2.343 60 L HA 0.368 4.730 4.340 0.037 0.000 0.278 60 L C 0.312 177.060 176.870 -0.203 0.000 0.996 60 L CA -0.251 54.338 54.840 -0.419 0.000 0.831 60 L CB 0.782 42.515 42.059 -0.544 0.000 1.232 60 L HN 0.507 nan 8.230 nan 0.000 0.413 61 N N 4.156 122.767 118.700 -0.147 0.000 2.721 61 N HA -0.212 4.550 4.740 0.037 0.000 0.249 61 N C 0.940 176.398 175.510 -0.086 0.000 1.072 61 N CA 1.371 54.335 53.050 -0.144 0.000 0.710 61 N CB -1.308 37.074 38.487 -0.174 0.000 0.993 61 N HN 1.251 nan 8.380 nan 0.000 0.547 62 G N -1.492 107.289 108.800 -0.032 0.000 2.148 62 G HA2 -0.311 3.671 3.960 0.037 0.000 0.254 62 G HA3 -0.311 3.671 3.960 0.037 0.000 0.254 62 G C -0.356 174.603 174.900 0.098 0.000 0.981 62 G CA 0.592 45.704 45.100 0.019 0.000 0.670 62 G HN 0.449 nan 8.290 nan 0.000 0.528 63 E N 0.092 120.325 120.200 0.055 0.000 2.183 63 E HA 0.400 4.772 4.350 0.037 0.000 0.271 63 E C 0.018 176.567 176.600 -0.086 0.000 0.919 63 E CA -0.866 55.540 56.400 0.011 0.000 0.781 63 E CB 1.720 31.372 29.700 -0.081 0.000 1.140 63 E HN 0.341 nan 8.360 nan 0.000 0.402 64 K N 1.686 121.990 120.400 -0.160 0.000 2.379 64 K HA 0.201 4.543 4.320 0.037 0.000 0.284 64 K C -0.541 175.806 176.600 -0.422 0.000 1.044 64 K CA -0.306 55.631 56.287 -0.583 0.000 0.974 64 K CB 0.616 32.811 32.500 -0.508 0.000 0.962 64 K HN 0.185 nan 8.250 nan 0.000 0.474 65 V N 4.275 123.886 119.914 -0.505 0.000 2.465 65 V HA 0.197 4.339 4.120 0.037 0.000 0.279 65 V C 0.249 176.227 176.094 -0.193 0.000 1.045 65 V CA -0.337 61.786 62.300 -0.294 0.000 0.938 65 V CB 1.053 32.719 31.823 -0.261 0.000 0.986 65 V HN 1.001 nan 8.190 nan 0.000 0.467 66 S N 3.184 118.810 115.700 -0.124 0.000 2.841 66 S HA 1.000 5.492 4.470 0.037 0.000 0.318 66 S C 0.276 174.851 174.600 -0.042 0.000 1.127 66 S CA -0.034 58.114 58.200 -0.086 0.000 0.883 66 S CB 1.619 64.764 63.200 -0.093 0.000 1.271 66 S HN 2.043 nan 8.310 nan 0.000 0.567 67 G N 1.548 110.327 108.800 -0.035 0.000 2.553 67 G HA2 -0.270 3.712 3.960 0.037 0.000 0.242 67 G HA3 -0.270 3.712 3.960 0.037 0.000 0.242 67 G C 0.475 175.374 174.900 -0.002 0.000 1.277 67 G CA 0.342 45.431 45.100 -0.019 0.000 0.910 67 G HN 1.241 nan 8.290 nan 0.000 0.576 68 K N 0.318 120.721 120.400 0.005 0.000 2.211 68 K HA 0.002 4.344 4.320 0.037 0.000 0.203 68 K C 1.911 178.532 176.600 0.035 0.000 1.050 68 K CA 2.064 58.362 56.287 0.017 0.000 0.945 68 K CB 0.008 32.517 32.500 0.014 0.000 0.732 68 K HN 0.379 nan 8.250 nan 0.000 0.451 69 E N 1.173 121.401 120.200 0.046 0.000 2.152 69 E HA -0.087 4.285 4.350 0.037 0.000 0.192 69 E C 1.785 178.446 176.600 0.102 0.000 0.983 69 E CA 0.407 56.857 56.400 0.082 0.000 0.818 69 E CB -0.101 29.662 29.700 0.103 0.000 0.758 69 E HN 0.299 nan 8.360 nan 0.000 0.467 70 L N 0.781 122.055 121.223 0.086 0.000 2.072 70 L HA -0.057 4.305 4.340 0.037 0.000 0.205 70 L C 1.875 178.759 176.870 0.024 0.000 1.079 70 L CA 1.777 56.656 54.840 0.066 0.000 0.752 70 L CB -0.359 41.712 42.059 0.020 0.000 0.906 70 L HN 0.100 nan 8.230 nan 0.000 0.436 71 E N -0.358 119.856 120.200 0.024 0.000 2.058 71 E HA -0.272 4.100 4.350 0.037 0.000 0.194 71 E C 2.169 178.798 176.600 0.048 0.000 0.997 71 E CA 1.535 57.952 56.400 0.028 0.000 0.801 71 E CB -0.047 29.668 29.700 0.025 0.000 0.746 71 E HN 0.491 nan 8.360 nan 0.000 0.450 72 K N 0.494 120.926 120.400 0.054 0.000 2.009 72 K HA -0.157 4.185 4.320 0.037 0.000 0.210 72 K C 2.258 178.924 176.600 0.109 0.000 1.049 72 K CA 1.077 57.414 56.287 0.084 0.000 0.929 72 K CB -0.259 32.295 32.500 0.091 0.000 0.714 72 K HN 0.138 nan 8.250 nan 0.000 0.440 73 I N 0.501 121.084 120.570 0.021 0.000 2.286 73 I HA -0.284 3.908 4.170 0.037 0.000 0.248 73 I C 2.442 178.604 176.117 0.074 0.000 1.115 73 I CA 0.965 62.247 61.300 -0.030 0.000 1.392 73 I CB -0.017 37.729 38.000 -0.423 0.000 1.065 73 I HN 0.121 nan 8.210 nan 0.000 0.418 74 S N 0.317 116.052 115.700 0.059 0.000 2.402 74 S HA -0.202 4.290 4.470 0.037 0.000 0.229 74 S C 1.983 176.661 174.600 0.131 0.000 1.021 74 S CA 1.340 59.600 58.200 0.100 0.000 0.974 74 S CB -0.083 63.160 63.200 0.072 0.000 0.800 74 S HN 0.353 nan 8.310 nan 0.000 0.484 75 K N -0.509 119.964 120.400 0.122 0.000 2.026 75 K HA -0.128 4.214 4.320 0.037 0.000 0.208 75 K C 1.972 178.657 176.600 0.141 0.000 1.048 75 K CA 1.743 58.100 56.287 0.117 0.000 0.929 75 K CB -0.414 32.149 32.500 0.105 0.000 0.713 75 K HN 0.490 nan 8.250 nan 0.000 0.439 76 Y N 1.150 121.496 120.300 0.076 0.000 2.128 76 Y HA -0.266 4.304 4.550 0.033 0.000 0.284 76 Y C 2.064 178.023 175.900 0.098 0.000 1.154 76 Y CA 1.538 59.697 58.100 0.097 0.000 1.149 76 Y CB -0.022 38.566 38.460 0.214 0.000 0.976 76 Y HN -0.008 nan 8.280 nan 0.000 0.505 77 M N 0.119 119.791 119.600 0.119 0.000 2.159 77 M HA -0.211 4.291 4.480 0.037 0.000 0.263 77 M C 1.603 177.926 176.300 0.038 0.000 1.063 77 M CA 1.508 56.856 55.300 0.078 0.000 1.110 77 M CB -1.194 31.505 32.600 0.166 0.000 1.374 77 M HN 0.277 nan 8.290 nan 0.000 0.411 78 D N 0.565 120.995 120.400 0.050 0.000 2.104 78 D HA -0.124 4.538 4.640 0.037 0.000 0.194 78 D C 2.126 178.396 176.300 -0.050 0.000 0.994 78 D CA 1.194 55.205 54.000 0.018 0.000 0.830 78 D CB -0.314 40.514 40.800 0.046 0.000 0.959 78 D HN 0.358 nan 8.370 nan 0.000 0.452 79 I N 0.397 120.907 120.570 -0.102 0.000 2.127 79 I HA -0.269 3.923 4.170 0.037 0.000 0.241 79 I C 2.464 178.462 176.117 -0.199 0.000 1.075 79 I CA 0.753 61.958 61.300 -0.159 0.000 1.334 79 I CB -0.249 37.625 38.000 -0.210 0.000 1.040 79 I HN -0.096 nan 8.210 nan 0.000 0.405 80 V N 0.571 120.319 119.914 -0.277 0.000 2.287 80 V HA -0.300 3.842 4.120 0.037 0.000 0.248 80 V C 2.568 178.587 176.094 -0.125 0.000 1.053 80 V CA 1.891 64.074 62.300 -0.196 0.000 1.027 80 V CB -0.800 30.948 31.823 -0.125 0.000 0.646 80 V HN 0.356 nan 8.190 nan 0.000 0.447 81 R N 0.109 120.563 120.500 -0.077 0.000 2.096 81 R HA -0.213 4.149 4.340 0.037 0.000 0.240 81 R C 2.404 178.630 176.300 -0.124 0.000 1.139 81 R CA 1.868 57.906 56.100 -0.103 0.000 0.952 81 R CB -0.631 29.641 30.300 -0.047 0.000 0.854 81 R HN 0.618 nan 8.270 nan 0.000 0.436 82 N N 0.908 119.548 118.700 -0.099 0.000 2.084 82 N HA -0.212 4.550 4.740 0.037 0.000 0.190 82 N C 1.881 177.332 175.510 -0.098 0.000 1.030 82 N CA 1.323 54.319 53.050 -0.089 0.000 0.849 82 N CB 0.031 38.478 38.487 -0.068 0.000 1.012 82 N HN 0.153 nan 8.380 nan 0.000 0.423 83 R N 0.319 120.754 120.500 -0.107 0.000 2.075 83 R HA 0.010 4.372 4.340 0.037 0.000 0.232 83 R C 2.215 178.443 176.300 -0.119 0.000 1.126 83 R CA 1.391 57.430 56.100 -0.103 0.000 0.963 83 R CB -0.257 29.983 30.300 -0.100 0.000 0.858 83 R HN 0.256 nan 8.270 nan 0.000 0.435 84 A N -0.369 122.359 122.820 -0.153 0.000 1.969 84 A HA 0.114 4.456 4.320 0.037 0.000 0.218 84 A C 1.400 178.867 177.584 -0.196 0.000 1.169 84 A CA 1.118 53.040 52.037 -0.192 0.000 0.635 84 A CB -0.504 18.332 19.000 -0.274 0.000 0.810 84 A HN 0.571 nan 8.150 nan 0.000 0.445 85 G N -1.323 107.369 108.800 -0.180 0.000 2.248 85 G HA2 -0.163 3.819 3.960 0.037 0.000 0.252 85 G HA3 -0.163 3.819 3.960 0.037 0.000 0.252 85 G C -0.154 174.611 174.900 -0.226 0.000 1.085 85 G CA 0.335 45.333 45.100 -0.171 0.000 0.845 85 G HN 0.909 nan 8.290 nan 0.000 0.494 86 I N -0.240 120.171 120.570 -0.264 0.000 2.686 86 I HA 0.494 4.686 4.170 0.037 0.000 0.295 86 I C 0.053 176.026 176.117 -0.239 0.000 1.114 86 I CA -0.949 60.134 61.300 -0.361 0.000 1.038 86 I CB 1.562 39.213 38.000 -0.580 0.000 1.238 86 I HN 0.114 nan 8.210 nan 0.000 0.420 87 D N 4.367 124.671 120.400 -0.160 0.000 2.398 87 D HA 0.018 4.680 4.640 0.037 0.000 0.210 87 D C -0.512 175.827 176.300 0.065 0.000 1.094 87 D CA -0.182 53.789 54.000 -0.049 0.000 0.839 87 D CB 0.010 40.797 40.800 -0.023 0.000 0.963 87 D HN 0.148 nan 8.370 nan 0.000 0.506 88 W N 1.719 122.971 121.300 -0.080 0.000 2.308 88 W HA 0.228 4.911 4.660 0.039 0.000 0.324 88 W C 0.576 177.147 176.519 0.086 0.000 1.387 88 W CA -1.164 56.203 57.345 0.036 0.000 1.250 88 W CB -0.695 28.870 29.460 0.175 0.000 1.257 88 W HN -0.122 nan 8.180 nan 0.000 0.554 89 Y N 1.310 121.814 120.300 0.341 0.000 2.385 89 Y HA 0.376 4.948 4.550 0.037 0.000 0.346 89 Y C 0.844 176.818 175.900 0.123 0.000 1.270 89 Y CA -0.069 58.151 58.100 0.201 0.000 1.472 89 Y CB 0.514 39.034 38.460 0.100 0.000 1.354 89 Y HN 0.438 nan 8.280 nan 0.000 0.611 90 A N 1.298 124.208 122.820 0.149 0.000 2.498 90 A HA 0.446 4.788 4.320 0.037 0.000 0.298 90 A C -1.278 176.290 177.584 -0.026 0.000 1.075 90 A CA -0.846 51.088 52.037 -0.172 0.000 0.714 90 A CB 1.475 19.992 19.000 -0.805 0.000 1.299 90 A HN 0.714 nan 8.150 nan 0.000 0.407 91 E N 1.354 121.555 120.200 0.002 0.000 2.146 91 E HA 0.514 4.886 4.350 0.037 0.000 0.282 91 E C -1.369 175.316 176.600 0.143 0.000 0.989 91 E CA -0.304 56.198 56.400 0.169 0.000 0.799 91 E CB 0.703 30.529 29.700 0.209 0.000 1.088 91 E HN 0.508 nan 8.360 nan 0.000 0.397 92 I N 3.908 124.630 120.570 0.254 0.000 2.339 92 I HA 0.208 4.400 4.170 0.037 0.000 0.290 92 I C -0.067 176.305 176.117 0.424 0.000 0.994 92 I CA -0.229 61.228 61.300 0.261 0.000 1.191 92 I CB 1.545 39.661 38.000 0.193 0.000 1.343 92 I HN 0.378 nan 8.210 nan 0.000 0.458 93 E N 4.403 124.770 120.200 0.280 0.000 2.145 93 E HA 0.460 4.832 4.350 0.037 0.000 0.262 93 E C -1.213 175.499 176.600 0.188 0.000 0.883 93 E CA -0.331 56.209 56.400 0.234 0.000 0.748 93 E CB 1.861 31.624 29.700 0.105 0.000 1.140 93 E HN 0.479 nan 8.360 nan 0.000 0.417 94 S N 2.790 118.602 115.700 0.186 0.000 2.536 94 S HA 0.404 4.896 4.470 0.037 0.000 0.298 94 S C -1.449 173.184 174.600 0.054 0.000 1.083 94 S CA -0.787 57.507 58.200 0.158 0.000 0.995 94 S CB 1.003 64.370 63.200 0.277 0.000 1.058 94 S HN 0.386 nan 8.310 nan 0.000 0.488 95 D N 2.851 123.281 120.400 0.051 0.000 2.620 95 D HA 0.237 4.899 4.640 0.037 0.000 0.252 95 D C -0.973 175.232 176.300 -0.157 0.000 1.207 95 D CA -0.345 53.594 54.000 -0.101 0.000 0.884 95 D CB 1.146 41.890 40.800 -0.092 0.000 1.262 95 D HN 0.571 nan 8.370 nan 0.000 0.552 96 N N 1.681 120.223 118.700 -0.264 0.000 2.420 96 N HA 0.116 4.878 4.740 0.037 0.000 0.262 96 N C -0.369 174.831 175.510 -0.518 0.000 1.144 96 N CA -0.098 52.802 53.050 -0.250 0.000 0.952 96 N CB 0.621 39.001 38.487 -0.179 0.000 1.081 96 N HN 0.213 nan 8.380 nan 0.000 0.480 97 F N 2.506 122.246 119.950 -0.350 0.000 2.611 97 F HA 0.292 4.840 4.527 0.036 0.000 0.321 97 F C -0.191 175.441 175.800 -0.280 0.000 1.208 97 F CA -0.512 57.211 58.000 -0.463 0.000 1.249 97 F CB 0.255 38.652 39.000 -1.004 0.000 1.514 97 F HN 0.083 nan 8.300 nan 0.000 0.561 98 V N 2.030 121.893 119.914 -0.085 0.000 2.668 98 V HA 0.368 4.510 4.120 0.037 0.000 0.304 98 V C -2.358 173.624 176.094 -0.187 0.000 1.071 98 V CA -1.688 60.540 62.300 -0.120 0.000 0.894 98 V CB 2.689 34.431 31.823 -0.135 0.000 1.008 98 V HN 0.090 nan 8.190 nan 0.000 0.425 99 P HA 0.181 nan 4.420 nan 0.000 0.266 99 P C 0.482 177.662 177.300 -0.199 0.000 1.586 99 P CA 0.163 63.140 63.100 -0.206 0.000 1.088 99 P CB 1.106 32.690 31.700 -0.193 0.000 1.584 100 T N 1.679 116.146 114.554 -0.146 0.000 3.014 100 T HA 0.025 4.397 4.350 0.037 0.000 0.263 100 T C 1.701 176.353 174.700 -0.081 0.000 1.078 100 T CA 1.240 63.274 62.100 -0.110 0.000 1.135 100 T CB -0.097 68.719 68.868 -0.086 0.000 0.895 100 T HN 0.270 nan 8.240 nan 0.000 0.480 101 A N 0.582 123.357 122.820 -0.076 0.000 2.066 101 A HA 0.404 4.746 4.320 0.037 0.000 0.218 101 A C 2.352 179.904 177.584 -0.054 0.000 1.157 101 A CA 1.357 53.361 52.037 -0.055 0.000 0.670 101 A CB -0.664 18.307 19.000 -0.048 0.000 0.804 101 A HN 0.542 nan 8.150 nan 0.000 0.453 102 A N -1.632 121.143 122.820 -0.074 0.000 2.235 102 A HA 0.396 4.738 4.320 0.037 0.000 0.208 102 A C 1.807 179.350 177.584 -0.068 0.000 1.172 102 A CA 1.200 53.193 52.037 -0.073 0.000 0.786 102 A CB -0.918 18.021 19.000 -0.102 0.000 0.804 102 A HN 1.783 nan 8.150 nan 0.000 0.479 103 G N -1.904 106.857 108.800 -0.065 0.000 2.176 103 G HA2 -0.192 3.790 3.960 0.037 0.000 0.253 103 G HA3 -0.192 3.790 3.960 0.037 0.000 0.253 103 G C -0.063 174.804 174.900 -0.053 0.000 0.979 103 G CA 0.205 45.277 45.100 -0.046 0.000 0.641 103 G HN 0.372 nan 8.290 nan 0.000 0.530 104 L N 1.658 122.818 121.223 -0.105 0.000 2.418 104 L HA 0.635 4.997 4.340 0.037 0.000 0.274 104 L C 1.202 178.016 176.870 -0.094 0.000 1.135 104 L CA 0.590 55.353 54.840 -0.129 0.000 0.870 104 L CB 0.844 42.692 42.059 -0.352 0.000 1.154 104 L HN 0.503 nan 8.230 nan 0.000 0.462 105 A N 2.570 125.371 122.820 -0.030 0.000 2.477 105 A HA 0.374 4.716 4.320 0.037 0.000 0.246 105 A C 1.012 178.597 177.584 0.002 0.000 1.078 105 A CA 0.387 52.426 52.037 0.003 0.000 0.770 105 A CB 0.159 19.186 19.000 0.045 0.000 1.011 105 A HN 0.867 nan 8.150 nan 0.000 0.494 106 S N 0.808 116.514 115.700 0.010 0.000 2.523 106 S HA -0.036 4.456 4.470 0.037 0.000 0.217 106 S C 1.644 176.274 174.600 0.051 0.000 0.996 106 S CA 0.601 58.811 58.200 0.016 0.000 0.921 106 S CB -0.470 62.722 63.200 -0.012 0.000 0.829 106 S HN 1.196 nan 8.310 nan 0.000 0.495 107 S N 3.397 119.149 115.700 0.087 0.000 2.368 107 S HA -0.190 4.302 4.470 0.037 0.000 0.226 107 S C 2.158 176.857 174.600 0.165 0.000 1.044 107 S CA 1.223 59.517 58.200 0.158 0.000 1.062 107 S CB -1.315 61.987 63.200 0.170 0.000 0.931 107 S HN 0.837 nan 8.310 nan 0.000 0.440 108 A N 2.474 125.369 122.820 0.124 0.000 1.873 108 A HA -0.134 4.208 4.320 0.037 0.000 0.218 108 A C 2.602 180.243 177.584 0.096 0.000 1.193 108 A CA 2.802 54.903 52.037 0.107 0.000 0.629 108 A CB -1.364 17.707 19.000 0.117 0.000 0.826 108 A HN 0.906 nan 8.150 nan 0.000 0.447 109 S N -0.452 115.303 115.700 0.092 0.000 2.425 109 S HA 0.276 4.768 4.470 0.037 0.000 0.225 109 S C 2.097 176.723 174.600 0.043 0.000 1.024 109 S CA 0.992 59.244 58.200 0.086 0.000 0.951 109 S CB -0.517 62.747 63.200 0.107 0.000 0.796 109 S HN 0.856 nan 8.310 nan 0.000 0.498 110 A N 1.114 123.934 122.820 0.001 0.000 1.877 110 A HA 0.033 4.375 4.320 0.037 0.000 0.216 110 A C 2.009 179.449 177.584 -0.240 0.000 1.186 110 A CA 1.338 53.305 52.037 -0.117 0.000 0.620 110 A CB -1.164 17.728 19.000 -0.181 0.000 0.822 110 A HN 0.581 nan 8.150 nan 0.000 0.443 111 Y N -0.338 119.881 120.300 -0.135 0.000 2.314 111 Y HA 0.034 4.607 4.550 0.039 0.000 0.293 111 Y C 2.852 178.680 175.900 -0.120 0.000 1.129 111 Y CA 0.749 58.701 58.100 -0.246 0.000 1.201 111 Y CB -0.222 38.022 38.460 -0.360 0.000 0.999 111 Y HN 0.343 nan 8.280 nan 0.000 0.541 112 A N 0.119 122.982 122.820 0.071 0.000 1.898 112 A HA -0.138 4.204 4.320 0.037 0.000 0.216 112 A C 2.403 180.016 177.584 0.049 0.000 1.181 112 A CA 1.728 53.797 52.037 0.052 0.000 0.620 112 A CB -1.168 17.855 19.000 0.038 0.000 0.819 112 A HN 0.388 nan 8.150 nan 0.000 0.442 113 A N -0.534 122.309 122.820 0.039 0.000 1.898 113 A HA -0.018 4.324 4.320 0.037 0.000 0.216 113 A C 2.195 179.811 177.584 0.053 0.000 1.181 113 A CA 1.436 53.502 52.037 0.047 0.000 0.620 113 A CB -0.524 18.509 19.000 0.055 0.000 0.819 113 A HN 0.501 nan 8.150 nan 0.000 0.442 114 L N -0.806 120.432 121.223 0.025 0.000 2.056 114 L HA -0.132 4.230 4.340 0.037 0.000 0.207 114 L C 2.902 179.876 176.870 0.174 0.000 1.078 114 L CA 1.489 56.368 54.840 0.065 0.000 0.749 114 L CB -0.642 41.394 42.059 -0.038 0.000 0.901 114 L HN 0.441 nan 8.230 nan 0.000 0.433 115 A N 0.034 122.977 122.820 0.204 0.000 1.883 115 A HA -0.238 4.104 4.320 0.037 0.000 0.217 115 A C 2.421 180.080 177.584 0.125 0.000 1.186 115 A CA 1.977 54.146 52.037 0.220 0.000 0.624 115 A CB -0.855 18.269 19.000 0.206 0.000 0.822 115 A HN 0.546 nan 8.150 nan 0.000 0.444 116 A N -0.477 122.394 122.820 0.085 0.000 1.930 116 A HA 0.213 4.555 4.320 0.037 0.000 0.217 116 A C 2.470 180.095 177.584 0.069 0.000 1.175 116 A CA 1.964 54.033 52.037 0.054 0.000 0.627 116 A CB -0.899 18.120 19.000 0.031 0.000 0.815 116 A HN 1.047 nan 8.150 nan 0.000 0.443 117 A N -0.813 122.062 122.820 0.092 0.000 1.898 117 A HA -0.152 4.190 4.320 0.037 0.000 0.216 117 A C 2.291 179.969 177.584 0.155 0.000 1.181 117 A CA 1.634 53.737 52.037 0.110 0.000 0.620 117 A CB -1.267 17.799 19.000 0.110 0.000 0.819 117 A HN 0.604 nan 8.150 nan 0.000 0.442 118 C N -0.473 118.943 119.300 0.192 0.000 2.429 118 C HA -0.098 4.384 4.460 0.037 0.000 0.277 118 C C 2.670 177.719 174.990 0.098 0.000 1.262 118 C CA 1.317 60.477 59.018 0.237 0.000 1.733 118 C CB -1.629 26.264 27.740 0.254 0.000 2.010 118 C HN 0.813 nan 8.230 nan 0.000 0.483 119 N N 0.629 119.366 118.700 0.062 0.000 2.223 119 N HA -0.170 4.592 4.740 0.037 0.000 0.185 119 N C 1.730 177.246 175.510 0.010 0.000 1.016 119 N CA 1.625 54.682 53.050 0.012 0.000 0.863 119 N CB -0.289 38.204 38.487 0.010 0.000 0.983 119 N HN 0.517 nan 8.380 nan 0.000 0.429 120 Q N 0.248 120.071 119.800 0.039 0.000 1.994 120 Q HA 0.176 4.538 4.340 0.037 0.000 0.198 120 Q C 2.001 178.030 176.000 0.049 0.000 0.976 120 Q CA 2.052 57.879 55.803 0.040 0.000 0.828 120 Q CB -0.960 27.810 28.738 0.053 0.000 0.894 120 Q HN 0.374 nan 8.270 nan 0.000 0.432 121 A N 0.079 122.958 122.820 0.099 0.000 1.917 121 A HA -0.139 4.203 4.320 0.037 0.000 0.219 121 A C 1.839 179.436 177.584 0.022 0.000 1.182 121 A CA 1.745 53.864 52.037 0.137 0.000 0.633 121 A CB -0.655 18.545 19.000 0.332 0.000 0.819 121 A HN 0.440 nan 8.150 nan 0.000 0.448 122 L N -1.472 119.706 121.223 -0.075 0.000 2.667 122 L HA 0.148 4.510 4.340 0.037 0.000 0.232 122 L C 0.385 177.170 176.870 -0.142 0.000 1.138 122 L CA 0.306 55.024 54.840 -0.204 0.000 0.921 122 L CB -0.100 41.746 42.059 -0.355 0.000 1.180 122 L HN 0.407 nan 8.230 nan 0.000 0.487 123 D N 0.389 120.742 120.400 -0.077 0.000 2.689 123 D HA -0.256 4.406 4.640 0.037 0.000 0.237 123 D C 1.064 177.320 176.300 -0.073 0.000 1.148 123 D CA 0.751 54.714 54.000 -0.062 0.000 0.656 123 D CB -0.562 40.202 40.800 -0.060 0.000 1.050 123 D HN 0.302 nan 8.370 nan 0.000 0.426 124 M N -0.454 119.102 119.600 -0.074 0.000 2.476 124 M HA -0.052 4.450 4.480 0.037 0.000 0.262 124 M C 1.076 177.342 176.300 -0.057 0.000 1.079 124 M CA 0.867 56.122 55.300 -0.076 0.000 1.104 124 M CB -0.012 32.543 32.600 -0.076 0.000 1.409 124 M HN 0.160 nan 8.290 nan 0.000 0.467 125 Q N 1.222 120.995 119.800 -0.044 0.000 2.416 125 Q HA -0.173 4.189 4.340 0.037 0.000 0.319 125 Q C -0.941 175.035 176.000 -0.039 0.000 1.318 125 Q CA 0.161 55.943 55.803 -0.036 0.000 0.915 125 Q CB -1.915 26.802 28.738 -0.035 0.000 1.184 125 Q HN 0.541 nan 8.270 nan 0.000 0.444 126 L N 0.756 121.955 121.223 -0.040 0.000 2.426 126 L HA 0.183 4.545 4.340 0.037 0.000 0.271 126 L C 1.274 178.117 176.870 -0.045 0.000 1.169 126 L CA -0.079 54.733 54.840 -0.046 0.000 0.836 126 L CB 0.736 42.767 42.059 -0.046 0.000 1.112 126 L HN 0.290 nan 8.230 nan 0.000 0.465 127 S N 0.618 116.286 115.700 -0.053 0.000 2.596 127 S HA 0.012 4.504 4.470 0.037 0.000 0.260 127 S C 0.674 175.240 174.600 -0.056 0.000 1.336 127 S CA -0.642 57.529 58.200 -0.049 0.000 0.993 127 S CB 0.910 64.076 63.200 -0.058 0.000 0.923 127 S HN 0.601 nan 8.310 nan 0.000 0.567 128 D N 0.773 121.152 120.400 -0.035 0.000 2.123 128 D HA -0.132 4.530 4.640 0.037 0.000 0.196 128 D C 1.852 178.134 176.300 -0.030 0.000 0.992 128 D CA 1.582 55.554 54.000 -0.047 0.000 0.833 128 D CB -0.326 40.487 40.800 0.020 0.000 0.954 128 D HN 0.759 nan 8.370 nan 0.000 0.455 129 K N 0.755 121.122 120.400 -0.055 0.000 2.009 129 K HA -0.185 4.157 4.320 0.037 0.000 0.210 129 K C 1.315 177.763 176.600 -0.253 0.000 1.049 129 K CA 1.664 57.800 56.287 -0.252 0.000 0.929 129 K CB 0.003 32.170 32.500 -0.554 0.000 0.714 129 K HN -0.070 nan 8.250 nan 0.000 0.440 130 D N 0.932 121.218 120.400 -0.190 0.000 2.178 130 D HA -0.144 4.518 4.640 0.037 0.000 0.202 130 D C 1.915 178.175 176.300 -0.066 0.000 0.974 130 D CA 0.627 54.554 54.000 -0.122 0.000 0.841 130 D CB -0.174 40.567 40.800 -0.099 0.000 0.953 130 D HN 0.173 nan 8.370 nan 0.000 0.478 131 L N 0.654 121.840 121.223 -0.061 0.000 2.046 131 L HA -0.118 4.244 4.340 0.037 0.000 0.208 131 L C 2.293 179.146 176.870 -0.028 0.000 1.077 131 L CA 1.529 56.345 54.840 -0.041 0.000 0.747 131 L CB -1.007 41.014 42.059 -0.063 0.000 0.896 131 L HN -0.102 nan 8.230 nan 0.000 0.432 132 S N -0.764 114.917 115.700 -0.031 0.000 2.356 132 S HA -0.217 4.275 4.470 0.037 0.000 0.223 132 S C 2.178 176.779 174.600 0.002 0.000 1.032 132 S CA 1.333 59.532 58.200 -0.001 0.000 1.005 132 S CB -0.196 63.073 63.200 0.115 0.000 0.867 132 S HN 0.510 nan 8.310 nan 0.000 0.449 133 R N 0.391 120.916 120.500 0.042 0.000 2.096 133 R HA -0.072 4.290 4.340 0.037 0.000 0.240 133 R C 2.425 178.743 176.300 0.030 0.000 1.139 133 R CA 1.755 57.886 56.100 0.052 0.000 0.952 133 R CB -0.659 29.668 30.300 0.044 0.000 0.854 133 R HN 0.413 nan 8.270 nan 0.000 0.436 134 L N 0.173 121.414 121.223 0.030 0.000 2.046 134 L HA -0.158 4.204 4.340 0.037 0.000 0.208 134 L C 2.394 179.370 176.870 0.176 0.000 1.077 134 L CA 1.454 56.335 54.840 0.068 0.000 0.747 134 L CB -0.457 41.632 42.059 0.050 0.000 0.896 134 L HN 0.273 nan 8.230 nan 0.000 0.432 135 A N -0.335 122.553 122.820 0.114 0.000 1.898 135 A HA -0.240 4.102 4.320 0.037 0.000 0.216 135 A C 2.370 179.933 177.584 -0.035 0.000 1.181 135 A CA 1.353 53.443 52.037 0.088 0.000 0.620 135 A CB -0.634 18.376 19.000 0.016 0.000 0.819 135 A HN 0.358 nan 8.150 nan 0.000 0.442 136 R N -0.235 120.199 120.500 -0.110 0.000 2.117 136 R HA -0.115 4.247 4.340 0.037 0.000 0.243 136 R C 1.820 178.048 176.300 -0.121 0.000 1.143 136 R CA 1.814 57.773 56.100 -0.234 0.000 0.968 136 R CB -0.473 29.677 30.300 -0.250 0.000 0.863 136 R HN 0.593 nan 8.270 nan 0.000 0.444 137 I N -0.238 120.331 120.570 -0.003 0.000 3.111 137 I HA -0.042 4.150 4.170 0.037 0.000 0.272 137 I C 1.747 177.872 176.117 0.013 0.000 1.268 137 I CA 0.904 62.225 61.300 0.036 0.000 1.467 137 I CB -0.019 38.018 38.000 0.062 0.000 1.087 137 I HN 0.233 nan 8.210 nan 0.000 0.467 138 G N -0.700 108.036 108.800 -0.106 0.000 2.510 138 G HA2 0.011 3.993 3.960 0.037 0.000 0.212 138 G HA3 0.011 3.993 3.960 0.037 0.000 0.212 138 G C 0.427 174.772 174.900 -0.926 0.000 1.151 138 G CA 0.536 45.177 45.100 -0.765 0.000 0.817 138 G HN 0.330 nan 8.290 nan 0.000 0.534 139 S N -1.423 113.945 115.700 -0.552 0.000 2.592 139 S HA 0.498 4.990 4.470 0.037 0.000 0.275 139 S C 1.123 175.592 174.600 -0.220 0.000 1.169 139 S CA 0.372 58.393 58.200 -0.298 0.000 0.958 139 S CB 1.097 64.186 63.200 -0.184 0.000 1.095 139 S HN 0.333 nan 8.310 nan 0.000 0.471 140 G N 2.798 111.523 108.800 -0.124 0.000 2.459 140 G HA2 -0.208 3.774 3.960 0.037 0.000 0.217 140 G HA3 -0.208 3.774 3.960 0.037 0.000 0.217 140 G C 1.699 176.201 174.900 -0.664 0.000 1.183 140 G CA 1.427 46.245 45.100 -0.471 0.000 0.776 140 G HN 1.268 nan 8.290 nan 0.000 0.552 141 S N 1.041 116.670 115.700 -0.119 0.000 2.419 141 S HA 0.182 4.674 4.470 0.037 0.000 0.233 141 S C 2.488 177.049 174.600 -0.065 0.000 1.016 141 S CA 1.408 59.617 58.200 0.015 0.000 0.974 141 S CB -0.312 63.018 63.200 0.217 0.000 0.786 141 S HN 0.627 nan 8.310 nan 0.000 0.492 142 A N 2.277 125.035 122.820 -0.103 0.000 2.015 142 A HA 0.023 4.365 4.320 0.037 0.000 0.219 142 A C 2.467 179.980 177.584 -0.119 0.000 1.163 142 A CA 1.592 53.595 52.037 -0.057 0.000 0.646 142 A CB -1.231 17.771 19.000 0.004 0.000 0.806 142 A HN 0.860 nan 8.150 nan 0.000 0.448 143 S N 0.416 115.939 115.700 -0.294 0.000 2.387 143 S HA -0.254 4.238 4.470 0.037 0.000 0.230 143 S C 1.860 176.397 174.600 -0.106 0.000 1.035 143 S CA 1.562 59.575 58.200 -0.311 0.000 1.014 143 S CB -0.476 62.258 63.200 -0.777 0.000 0.836 143 S HN 0.672 nan 8.310 nan 0.000 0.466 144 R N 0.590 121.053 120.500 -0.062 0.000 2.240 144 R HA 0.270 4.632 4.340 0.037 0.000 0.203 144 R C 1.900 178.300 176.300 0.167 0.000 1.011 144 R CA 0.769 56.949 56.100 0.132 0.000 1.007 144 R CB -0.244 30.141 30.300 0.141 0.000 0.911 144 R HN 0.360 nan 8.270 nan 0.000 0.468 145 S N 0.746 116.493 115.700 0.078 0.000 2.603 145 S HA 0.032 4.524 4.470 0.037 0.000 0.220 145 S C 1.422 176.028 174.600 0.011 0.000 0.967 145 S CA 0.307 58.555 58.200 0.081 0.000 0.920 145 S CB -0.019 63.234 63.200 0.087 0.000 0.773 145 S HN 0.102 nan 8.310 nan 0.000 0.529 146 I N 0.673 121.178 120.570 -0.109 0.000 2.614 146 I HA -0.053 4.139 4.170 0.037 0.000 0.258 146 I C -0.042 175.799 176.117 -0.460 0.000 1.189 146 I CA 0.949 62.040 61.300 -0.347 0.000 1.462 146 I CB -0.208 37.452 38.000 -0.566 0.000 1.092 146 I HN 0.219 nan 8.210 nan 0.000 0.442 147 Y N -0.660 119.672 120.300 0.054 0.000 2.487 147 Y HA 0.658 5.226 4.550 0.029 0.000 0.337 147 Y C 0.927 176.850 175.900 0.037 0.000 1.076 147 Y CA -1.248 56.882 58.100 0.051 0.000 1.115 147 Y CB 0.698 39.198 38.460 0.066 0.000 1.235 147 Y HN -0.152 nan 8.280 nan 0.000 0.468 148 G N -0.188 108.716 108.800 0.174 0.000 2.522 148 G HA2 0.483 4.465 3.960 0.037 0.000 0.304 148 G HA3 0.483 4.465 3.960 0.037 0.000 0.304 148 G C 0.456 175.403 174.900 0.079 0.000 1.210 148 G CA -0.047 45.097 45.100 0.073 0.000 0.960 148 G HN 1.115 nan 8.290 nan 0.000 0.497 149 G N -0.721 108.073 108.800 -0.010 0.000 2.574 149 G HA2 -0.197 3.785 3.960 0.037 0.000 0.286 149 G HA3 -0.197 3.785 3.960 0.037 0.000 0.286 149 G C -0.113 174.694 174.900 -0.155 0.000 1.212 149 G CA 0.366 45.425 45.100 -0.069 0.000 0.979 149 G HN 0.821 nan 8.290 nan 0.000 0.557 150 F N 2.079 122.068 119.950 0.066 0.000 2.404 150 F HA 0.654 5.200 4.527 0.033 0.000 0.345 150 F C 0.951 176.779 175.800 0.046 0.000 1.110 150 F CA 0.406 58.445 58.000 0.065 0.000 1.130 150 F CB 1.851 40.890 39.000 0.065 0.000 1.129 150 F HN 0.818 nan 8.300 nan 0.000 0.500 151 A N 2.875 125.830 122.820 0.224 0.000 2.435 151 A HA 0.655 4.997 4.320 0.037 0.000 0.304 151 A C -1.206 176.470 177.584 0.154 0.000 1.064 151 A CA -0.692 51.420 52.037 0.125 0.000 0.727 151 A CB 1.552 20.658 19.000 0.177 0.000 1.284 151 A HN 0.734 nan 8.150 nan 0.000 0.415 152 E N 1.441 121.699 120.200 0.097 0.000 2.176 152 E HA 0.354 4.726 4.350 0.037 0.000 0.267 152 E C -1.495 175.227 176.600 0.204 0.000 0.893 152 E CA -0.552 55.931 56.400 0.138 0.000 0.761 152 E CB 1.011 30.756 29.700 0.074 0.000 1.133 152 E HN 0.645 nan 8.360 nan 0.000 0.409 153 W N 5.769 127.086 121.300 0.028 0.000 2.387 153 W HA 0.194 4.852 4.660 -0.003 0.000 0.310 153 W C -0.716 175.771 176.519 -0.053 0.000 1.181 153 W CA -1.019 56.322 57.345 -0.006 0.000 1.333 153 W CB 0.205 29.657 29.460 -0.014 0.000 1.286 153 W HN 0.509 nan 8.180 nan 0.000 0.455 154 E N 6.137 126.434 120.200 0.163 0.000 2.257 154 E HA -0.047 4.325 4.350 0.037 0.000 0.278 154 E C 1.342 177.827 176.600 -0.193 0.000 1.049 154 E CA -0.136 56.211 56.400 -0.088 0.000 0.876 154 E CB 1.097 30.675 29.700 -0.204 0.000 1.035 154 E HN 0.527 nan 8.360 nan 0.000 0.419 155 K N 3.339 123.555 120.400 -0.306 0.000 2.097 155 K HA -0.107 4.235 4.320 0.037 0.000 0.206 155 K C 1.116 177.621 176.600 -0.158 0.000 1.049 155 K CA 0.963 57.030 56.287 -0.366 0.000 0.933 155 K CB -0.414 31.914 32.500 -0.287 0.000 0.717 155 K HN 0.631 nan 8.250 nan 0.000 0.442 156 G N 1.502 110.238 108.800 -0.107 0.000 2.574 156 G HA2 -0.357 3.625 3.960 0.037 0.000 0.282 156 G HA3 -0.357 3.625 3.960 0.037 0.000 0.282 156 G C 0.312 175.240 174.900 0.047 0.000 1.257 156 G CA 0.830 45.881 45.100 -0.082 0.000 0.956 156 G HN 0.839 nan 8.290 nan 0.000 0.560 157 Y N -1.694 118.609 120.300 0.005 0.000 2.991 157 Y HA 0.606 5.205 4.550 0.081 0.000 0.289 157 Y C 0.438 176.358 175.900 0.034 0.000 1.008 157 Y CA 0.535 58.642 58.100 0.012 0.000 1.266 157 Y CB -0.411 38.053 38.460 0.005 0.000 1.401 157 Y HN 1.527 nan 8.280 nan 0.000 0.587 158 S N -1.154 114.347 115.700 -0.330 0.000 2.625 158 S HA 0.245 4.737 4.470 0.037 0.000 0.271 158 S C -0.126 174.422 174.600 -0.087 0.000 1.161 158 S CA -0.201 57.904 58.200 -0.157 0.000 0.820 158 S CB 1.706 64.790 63.200 -0.195 0.000 1.137 158 S HN 0.103 nan 8.310 nan 0.000 0.470 159 D N 0.564 120.954 120.400 -0.016 0.000 2.182 159 D HA -0.192 4.470 4.640 0.037 0.000 0.201 159 D C 1.461 177.782 176.300 0.036 0.000 0.986 159 D CA 1.901 55.915 54.000 0.024 0.000 0.847 159 D CB 0.038 40.851 40.800 0.021 0.000 0.942 159 D HN 0.620 nan 8.370 nan 0.000 0.467 160 E N -0.899 119.301 120.200 0.000 0.000 2.285 160 E HA -0.058 4.314 4.350 0.037 0.000 0.194 160 E C 1.586 178.257 176.600 0.118 0.000 0.997 160 E CA 1.583 57.999 56.400 0.027 0.000 0.845 160 E CB -0.250 29.447 29.700 -0.006 0.000 0.782 160 E HN 0.408 nan 8.360 nan 0.000 0.491 161 T N -3.764 110.807 114.554 0.029 0.000 3.003 161 T HA 0.264 4.636 4.350 0.037 0.000 0.261 161 T C 0.581 175.221 174.700 -0.100 0.000 1.003 161 T CA -0.171 61.932 62.100 0.005 0.000 0.917 161 T CB 0.121 68.763 68.868 -0.376 0.000 1.084 161 T HN -0.031 nan 8.240 nan 0.000 0.522 162 S N 1.951 117.683 115.700 0.052 0.000 2.415 162 S HA 0.653 5.145 4.470 0.037 0.000 0.313 162 S C -1.203 173.583 174.600 0.310 0.000 1.067 162 S CA -0.826 57.457 58.200 0.138 0.000 1.099 162 S CB -0.468 62.869 63.200 0.227 0.000 0.991 162 S HN 0.592 nan 8.310 nan 0.000 0.491 163 Y N 0.966 121.442 120.300 0.293 0.000 2.677 163 Y HA 0.774 5.330 4.550 0.009 0.000 0.334 163 Y C -0.555 175.488 175.900 0.239 0.000 1.196 163 Y CA -1.549 56.640 58.100 0.149 0.000 1.059 163 Y CB 0.373 38.887 38.460 0.089 0.000 1.315 163 Y HN 0.450 nan 8.280 nan 0.000 0.455 164 A N 0.935 123.947 122.820 0.320 0.000 2.264 164 A HA 0.858 5.200 4.320 0.037 0.000 0.304 164 A C -1.177 176.623 177.584 0.359 0.000 1.100 164 A CA -0.726 51.498 52.037 0.311 0.000 0.839 164 A CB 1.388 20.546 19.000 0.263 0.000 1.121 164 A HN 1.014 nan 8.150 nan 0.000 0.496 165 V N 1.366 121.270 119.914 -0.017 0.000 3.012 165 V HA 0.540 4.682 4.120 0.037 0.000 0.307 165 V C -2.558 173.148 176.094 -0.647 0.000 1.166 165 V CA -1.684 60.459 62.300 -0.261 0.000 0.974 165 V CB 2.855 34.684 31.823 0.010 0.000 1.040 165 V HN 0.870 nan 8.190 nan 0.000 0.428 166 P HA 0.274 nan 4.420 nan 0.000 0.276 166 P C -1.003 176.202 177.300 -0.157 0.000 1.230 166 P CA -0.103 62.714 63.100 -0.470 0.000 0.776 166 P CB 0.873 32.414 31.700 -0.265 0.000 0.888 167 L N 2.840 124.041 121.223 -0.036 0.000 2.289 167 L HA 0.250 4.612 4.340 0.037 0.000 0.285 167 L C 1.084 177.968 176.870 0.025 0.000 1.049 167 L CA -0.708 54.138 54.840 0.010 0.000 0.804 167 L CB 0.836 42.929 42.059 0.056 0.000 1.195 167 L HN 0.300 nan 8.230 nan 0.000 0.428 168 E N 1.673 121.867 120.200 -0.011 0.000 2.351 168 E HA 0.028 4.400 4.350 0.037 0.000 0.266 168 E C 0.406 176.988 176.600 -0.031 0.000 1.031 168 E CA 0.147 56.535 56.400 -0.019 0.000 0.911 168 E CB 1.067 30.747 29.700 -0.033 0.000 0.986 168 E HN 0.642 nan 8.360 nan 0.000 0.446 169 S N 1.991 117.693 115.700 0.002 0.000 2.733 169 S HA 0.034 4.526 4.470 0.037 0.000 0.247 169 S C 0.645 175.268 174.600 0.038 0.000 1.043 169 S CA -0.176 58.039 58.200 0.025 0.000 1.066 169 S CB -0.132 63.187 63.200 0.199 0.000 1.045 169 S HN 0.718 nan 8.310 nan 0.000 0.586 170 N N 2.499 121.158 118.700 -0.068 0.000 2.714 170 N HA -0.302 4.460 4.740 0.037 0.000 0.252 170 N C -0.551 174.945 175.510 -0.023 0.000 1.014 170 N CA 0.909 53.882 53.050 -0.127 0.000 0.735 170 N CB -1.060 37.407 38.487 -0.034 0.000 0.924 170 N HN 0.682 nan 8.380 nan 0.000 0.540 171 H N -3.205 115.966 119.070 0.168 0.000 3.415 171 H HA -0.231 4.349 4.556 0.039 0.000 0.213 171 H C 1.078 176.570 175.328 0.274 0.000 1.091 171 H CA 1.203 57.359 56.048 0.179 0.000 1.182 171 H CB -1.883 27.948 29.762 0.116 0.000 1.160 171 H HN 0.481 nan 8.280 nan 0.000 0.319 172 F N 2.550 122.618 119.950 0.197 0.000 2.147 172 F HA -0.195 4.352 4.527 0.034 0.000 0.301 172 F C 1.978 177.952 175.800 0.289 0.000 1.084 172 F CA 2.482 60.612 58.000 0.217 0.000 1.268 172 F CB -0.132 38.967 39.000 0.165 0.000 1.009 172 F HN 0.213 nan 8.300 nan 0.000 0.486 173 E N 0.082 120.490 120.200 0.346 0.000 2.171 173 E HA -0.235 4.137 4.350 0.037 0.000 0.197 173 E C 1.702 178.320 176.600 0.031 0.000 0.997 173 E CA 1.595 58.042 56.400 0.079 0.000 0.810 173 E CB -0.593 29.127 29.700 0.033 0.000 0.738 173 E HN 0.432 nan 8.360 nan 0.000 0.467 174 D N 0.619 121.086 120.400 0.111 0.000 2.310 174 D HA -0.099 4.563 4.640 0.037 0.000 0.212 174 D C 0.691 177.013 176.300 0.037 0.000 0.965 174 D CA 0.805 54.846 54.000 0.068 0.000 0.879 174 D CB -0.114 40.739 40.800 0.088 0.000 0.921 174 D HN 0.214 nan 8.370 nan 0.000 0.510 175 D N -0.096 120.332 120.400 0.047 0.000 2.339 175 D HA 0.102 4.764 4.640 0.037 0.000 0.217 175 D C 0.646 176.894 176.300 -0.086 0.000 1.050 175 D CA 0.137 54.144 54.000 0.011 0.000 0.856 175 D CB 1.005 41.866 40.800 0.102 0.000 0.922 175 D HN 0.222 nan 8.370 nan 0.000 0.518 176 L N -0.001 121.157 121.223 -0.109 0.000 2.319 176 L HA 0.770 5.132 4.340 0.037 0.000 0.267 176 L C -0.144 176.685 176.870 -0.067 0.000 1.011 176 L CA -0.970 53.791 54.840 -0.132 0.000 0.818 176 L CB 2.101 44.061 42.059 -0.166 0.000 1.316 176 L HN -0.239 nan 8.230 nan 0.000 0.432 177 A N 1.892 124.694 122.820 -0.030 0.000 2.593 177 A HA 0.895 5.237 4.320 0.037 0.000 0.290 177 A C -1.238 176.385 177.584 0.065 0.000 1.126 177 A CA -0.622 51.423 52.037 0.014 0.000 0.695 177 A CB 2.251 21.259 19.000 0.012 0.000 1.290 177 A HN 0.675 nan 8.150 nan 0.000 0.414 178 M N 1.011 120.677 119.600 0.110 0.000 2.395 178 M HA 0.529 5.031 4.480 0.037 0.000 0.307 178 M C -1.457 174.967 176.300 0.207 0.000 1.091 178 M CA -0.292 55.089 55.300 0.134 0.000 0.919 178 M CB 1.847 34.533 32.600 0.143 0.000 1.662 178 M HN 0.600 nan 8.290 nan 0.000 0.440 179 I N 2.448 123.099 120.570 0.135 0.000 2.441 179 I HA 0.427 4.619 4.170 0.037 0.000 0.295 179 I C -1.249 174.953 176.117 0.142 0.000 0.994 179 I CA -0.515 60.899 61.300 0.191 0.000 1.144 179 I CB 1.456 39.513 38.000 0.095 0.000 1.314 179 I HN 0.437 nan 8.210 nan 0.000 0.445 180 F N 5.075 125.054 119.950 0.049 0.000 2.436 180 F HA 0.460 5.008 4.527 0.035 0.000 0.340 180 F C 0.011 175.774 175.800 -0.062 0.000 1.113 180 F CA -0.912 57.087 58.000 -0.002 0.000 1.022 180 F CB 1.624 40.628 39.000 0.006 0.000 1.128 180 F HN -0.027 nan 8.300 nan 0.000 0.466 181 V N 4.790 124.699 119.914 -0.008 0.000 2.328 181 V HA 0.330 4.472 4.120 0.037 0.000 0.278 181 V C -0.141 175.898 176.094 -0.092 0.000 1.021 181 V CA -0.850 61.364 62.300 -0.143 0.000 0.838 181 V CB 1.178 32.725 31.823 -0.460 0.000 0.999 181 V HN 0.485 nan 8.190 nan 0.000 0.447 182 V N 6.984 126.878 119.914 -0.033 0.000 2.530 182 V HA 0.420 4.562 4.120 0.037 0.000 0.282 182 V C 0.028 176.104 176.094 -0.029 0.000 1.048 182 V CA -0.036 62.256 62.300 -0.014 0.000 0.997 182 V CB 1.318 33.140 31.823 -0.001 0.000 0.987 182 V HN 0.674 nan 8.190 nan 0.000 0.477 183 I N 4.222 124.771 120.570 -0.034 0.000 2.499 183 I HA 0.350 4.542 4.170 0.037 0.000 0.288 183 I C -0.295 175.791 176.117 -0.051 0.000 1.048 183 I CA -0.540 60.743 61.300 -0.029 0.000 1.062 183 I CB 1.966 39.942 38.000 -0.040 0.000 1.238 183 I HN 0.482 nan 8.210 nan 0.000 0.426 184 N N 7.121 125.780 118.700 -0.069 0.000 2.521 184 N HA 0.139 4.901 4.740 0.037 0.000 0.236 184 N C -0.632 174.659 175.510 -0.365 0.000 1.067 184 N CA -0.351 52.597 53.050 -0.169 0.000 0.939 184 N CB 0.645 39.059 38.487 -0.121 0.000 1.201 184 N HN 0.615 nan 8.380 nan 0.000 0.511 185 Q N 2.189 121.815 119.800 -0.289 0.000 2.260 185 Q HA 0.247 4.609 4.340 0.037 0.000 0.238 185 Q C -0.382 175.361 176.000 -0.428 0.000 0.948 185 Q CA -0.187 55.426 55.803 -0.316 0.000 0.895 185 Q CB 0.933 29.624 28.738 -0.079 0.000 1.218 185 Q HN 0.566 nan 8.270 nan 0.000 0.470 186 H N -0.307 118.789 119.070 0.043 0.000 2.622 186 H HA 0.261 4.839 4.556 0.037 0.000 0.269 186 H C -0.225 175.123 175.328 0.033 0.000 0.977 186 H CA -0.018 56.050 56.048 0.034 0.000 1.179 186 H CB 0.996 30.775 29.762 0.028 0.000 1.458 186 H HN 0.485 nan 8.280 nan 0.000 0.531 187 S N 0.843 116.601 115.700 0.097 0.000 2.610 187 S HA 0.159 4.651 4.470 0.037 0.000 0.273 187 S C 0.138 174.771 174.600 0.055 0.000 1.274 187 S CA -0.895 57.349 58.200 0.073 0.000 1.023 187 S CB 1.938 65.181 63.200 0.072 0.000 0.962 187 S HN 0.260 nan 8.310 nan 0.000 0.523 188 K N 1.960 122.388 120.400 0.047 0.000 2.218 188 K HA 0.133 4.475 4.320 0.037 0.000 0.276 188 K C 0.137 176.773 176.600 0.060 0.000 1.022 188 K CA -0.488 55.824 56.287 0.042 0.000 0.946 188 K CB 0.431 32.945 32.500 0.023 0.000 1.000 188 K HN 0.660 nan 8.250 nan 0.000 0.468 189 K N 1.522 121.976 120.400 0.089 0.000 2.126 189 K HA 0.161 4.503 4.320 0.037 0.000 0.257 189 K C -0.458 176.227 176.600 0.141 0.000 1.007 189 K CA -0.817 55.567 56.287 0.162 0.000 0.928 189 K CB 0.972 33.627 32.500 0.259 0.000 1.013 189 K HN 0.170 nan 8.250 nan 0.000 0.473 190 V N 3.211 123.218 119.914 0.156 0.000 2.509 190 V HA 0.021 4.163 4.120 0.037 0.000 0.297 190 V C -1.995 174.248 176.094 0.248 0.000 1.014 190 V CA -1.013 61.327 62.300 0.066 0.000 1.127 190 V CB -0.070 31.578 31.823 -0.292 0.000 0.925 190 V HN 0.773 nan 8.190 nan 0.000 0.480 191 P HA 0.096 nan 4.420 nan 0.000 0.268 191 P C 0.882 178.317 177.300 0.225 0.000 1.205 191 P CA 0.018 63.210 63.100 0.153 0.000 0.771 191 P CB 0.627 32.372 31.700 0.075 0.000 0.858 192 S N 3.345 119.165 115.700 0.199 0.000 2.368 192 S HA -0.225 4.267 4.470 0.037 0.000 0.225 192 S C 1.877 176.546 174.600 0.116 0.000 1.030 192 S CA 0.938 59.276 58.200 0.231 0.000 0.999 192 S CB -0.662 62.630 63.200 0.152 0.000 0.844 192 S HN 0.435 nan 8.310 nan 0.000 0.459 193 R N -0.009 120.535 120.500 0.074 0.000 2.075 193 R HA -0.094 4.268 4.340 0.037 0.000 0.232 193 R C 2.345 178.629 176.300 -0.027 0.000 1.126 193 R CA 1.360 57.464 56.100 0.006 0.000 0.963 193 R CB -0.605 29.722 30.300 0.045 0.000 0.858 193 R HN 0.545 nan 8.270 nan 0.000 0.435 194 Y N 0.458 120.711 120.300 -0.079 0.000 2.200 194 Y HA -0.020 4.552 4.550 0.037 0.000 0.290 194 Y C 2.044 177.839 175.900 -0.176 0.000 1.137 194 Y CA 1.868 59.896 58.100 -0.120 0.000 1.163 194 Y CB -0.685 37.706 38.460 -0.115 0.000 0.988 194 Y HN 0.168 nan 8.280 nan 0.000 0.518 195 G N 1.081 109.839 108.800 -0.069 0.000 2.459 195 G HA2 -0.351 3.631 3.960 0.037 0.000 0.217 195 G HA3 -0.351 3.631 3.960 0.037 0.000 0.217 195 G C 1.738 176.560 174.900 -0.130 0.000 1.183 195 G CA 1.387 46.410 45.100 -0.129 0.000 0.776 195 G HN 0.607 nan 8.290 nan 0.000 0.552 196 M N 0.422 119.737 119.600 -0.476 0.000 2.213 196 M HA 0.045 4.547 4.480 0.037 0.000 0.263 196 M C 2.410 178.238 176.300 -0.787 0.000 1.062 196 M CA 2.371 56.940 55.300 -1.217 0.000 1.105 196 M CB -0.242 31.330 32.600 -1.714 0.000 1.385 196 M HN 0.182 nan 8.290 nan 0.000 0.417 197 S N 0.798 116.180 115.700 -0.530 0.000 2.355 197 S HA -0.111 4.381 4.470 0.037 0.000 0.222 197 S C 1.866 176.206 174.600 -0.434 0.000 1.031 197 S CA 1.228 59.171 58.200 -0.428 0.000 0.993 197 S CB -0.489 62.523 63.200 -0.314 0.000 0.859 197 S HN 0.597 nan 8.310 nan 0.000 0.453 198 L N 1.696 122.612 121.223 -0.512 0.000 1.990 198 L HA -0.080 4.282 4.340 0.037 0.000 0.213 198 L C 2.483 179.201 176.870 -0.255 0.000 1.072 198 L CA 2.566 57.153 54.840 -0.423 0.000 0.755 198 L CB -1.409 40.317 42.059 -0.555 0.000 0.889 198 L HN 0.310 nan 8.230 nan 0.000 0.432 199 T N -0.309 114.125 114.554 -0.201 0.000 2.737 199 T HA -0.174 4.198 4.350 0.037 0.000 0.265 199 T C 2.044 176.445 174.700 -0.498 0.000 1.038 199 T CA 1.295 63.289 62.100 -0.176 0.000 1.144 199 T CB -0.302 68.578 68.868 0.019 0.000 0.866 199 T HN 0.272 nan 8.240 nan 0.000 0.434 200 R N 1.430 121.439 120.500 -0.818 0.000 2.103 200 R HA -0.090 4.272 4.340 0.037 0.000 0.242 200 R C 1.685 177.594 176.300 -0.652 0.000 1.142 200 R CA 1.472 56.838 56.100 -1.223 0.000 0.960 200 R CB -0.449 29.358 30.300 -0.823 0.000 0.858 200 R HN 0.392 nan 8.270 nan 0.000 0.439 201 N N -1.135 117.329 118.700 -0.392 0.000 2.424 201 N HA -0.034 4.728 4.740 0.037 0.000 0.178 201 N C 0.755 176.174 175.510 -0.152 0.000 1.060 201 N CA 0.916 53.834 53.050 -0.221 0.000 0.901 201 N CB 0.620 38.995 38.487 -0.187 0.000 0.979 201 N HN 0.187 nan 8.380 nan 0.000 0.451 202 T N -1.087 113.369 114.554 -0.163 0.000 2.992 202 T HA 0.069 4.441 4.350 0.037 0.000 0.255 202 T C 0.393 175.042 174.700 -0.085 0.000 0.938 202 T CA -0.209 61.828 62.100 -0.105 0.000 0.895 202 T CB 0.371 69.173 68.868 -0.110 0.000 1.221 202 T HN -0.030 nan 8.240 nan 0.000 0.512 203 S N 1.508 117.157 115.700 -0.084 0.000 2.516 203 S HA 0.148 4.640 4.470 0.037 0.000 0.282 203 S C 1.303 175.872 174.600 -0.052 0.000 1.286 203 S CA -0.301 57.862 58.200 -0.061 0.000 1.066 203 S CB 0.495 63.717 63.200 0.038 0.000 0.884 203 S HN 0.327 nan 8.310 nan 0.000 0.491 204 R N 3.395 123.755 120.500 -0.233 0.000 2.200 204 R HA -0.062 4.300 4.340 0.037 0.000 0.234 204 R C 0.784 177.059 176.300 -0.042 0.000 1.127 204 R CA 1.701 57.656 56.100 -0.242 0.000 0.989 204 R CB -0.164 29.880 30.300 -0.426 0.000 0.869 204 R HN 0.752 nan 8.270 nan 0.000 0.459 205 F N -2.544 117.503 119.950 0.161 0.000 2.678 205 F HA 0.129 4.677 4.527 0.036 0.000 0.305 205 F C 1.305 177.301 175.800 0.327 0.000 1.090 205 F CA -0.789 57.337 58.000 0.209 0.000 1.272 205 F CB 0.221 39.329 39.000 0.180 0.000 1.060 205 F HN -0.059 nan 8.300 nan 0.000 0.576 206 Y N 1.842 122.322 120.300 0.300 0.000 2.224 206 Y HA -0.281 4.289 4.550 0.034 0.000 0.289 206 Y C 2.591 178.692 175.900 0.335 0.000 1.146 206 Y CA 1.749 60.026 58.100 0.296 0.000 1.182 206 Y CB -0.329 38.230 38.460 0.165 0.000 0.983 206 Y HN 0.070 nan 8.280 nan 0.000 0.524 207 Q N -0.954 119.009 119.800 0.270 0.000 2.135 207 Q HA -0.260 4.102 4.340 0.037 0.000 0.204 207 Q C 1.997 178.095 176.000 0.163 0.000 0.981 207 Q CA 1.960 57.855 55.803 0.153 0.000 0.856 207 Q CB -0.905 27.928 28.738 0.157 0.000 0.902 207 Q HN 0.613 nan 8.270 nan 0.000 0.425 208 Y N -0.248 120.134 120.300 0.137 0.000 2.114 208 Y HA -0.291 4.283 4.550 0.039 0.000 0.282 208 Y C 1.952 177.960 175.900 0.180 0.000 1.165 208 Y CA 1.882 60.080 58.100 0.163 0.000 1.148 208 Y CB -0.825 37.764 38.460 0.215 0.000 0.972 208 Y HN 0.420 nan 8.280 nan 0.000 0.504 209 W N 0.691 121.964 121.300 -0.046 0.000 2.332 209 W HA -0.286 4.394 4.660 0.032 0.000 0.321 209 W C 1.953 178.326 176.519 -0.243 0.000 1.219 209 W CA 2.201 59.430 57.345 -0.194 0.000 1.277 209 W CB -0.704 28.590 29.460 -0.276 0.000 1.161 209 W HN 0.146 nan 8.180 nan 0.000 0.476 210 L N 0.670 121.714 121.223 -0.299 0.000 2.079 210 L HA -0.267 4.095 4.340 0.037 0.000 0.210 210 L C 2.129 178.814 176.870 -0.309 0.000 1.081 210 L CA 1.704 56.355 54.840 -0.315 0.000 0.752 210 L CB -1.188 40.770 42.059 -0.168 0.000 0.896 210 L HN -0.106 nan 8.230 nan 0.000 0.433 211 D N -0.844 119.374 120.400 -0.303 0.000 2.263 211 D HA -0.152 4.510 4.640 0.037 0.000 0.208 211 D C 1.532 177.452 176.300 -0.634 0.000 0.971 211 D CA 1.379 55.119 54.000 -0.433 0.000 0.867 211 D CB -0.008 40.510 40.800 -0.470 0.000 0.929 211 D HN 0.538 nan 8.370 nan 0.000 0.492 212 H N -1.789 117.071 119.070 -0.349 0.000 3.058 212 H HA 0.218 4.796 4.556 0.036 0.000 0.266 212 H C 1.431 176.487 175.328 -0.453 0.000 1.135 212 H CA -0.366 55.457 56.048 -0.376 0.000 1.174 212 H CB 0.869 30.368 29.762 -0.438 0.000 1.581 212 H HN -0.067 nan 8.280 nan 0.000 0.553 213 I N 1.160 121.429 120.570 -0.502 0.000 2.252 213 I HA -0.206 3.986 4.170 0.037 0.000 0.245 213 I C 1.516 177.437 176.117 -0.328 0.000 1.102 213 I CA 1.627 62.569 61.300 -0.598 0.000 1.385 213 I CB -0.026 37.480 38.000 -0.824 0.000 1.064 213 I HN 0.222 nan 8.210 nan 0.000 0.414 214 D N 0.327 120.579 120.400 -0.247 0.000 2.117 214 D HA -0.189 4.473 4.640 0.037 0.000 0.198 214 D C 1.976 178.196 176.300 -0.133 0.000 0.982 214 D CA 1.393 55.295 54.000 -0.164 0.000 0.828 214 D CB -0.101 40.616 40.800 -0.138 0.000 0.967 214 D HN 0.530 nan 8.370 nan 0.000 0.464 215 E N 0.790 120.912 120.200 -0.130 0.000 2.058 215 E HA -0.175 4.197 4.350 0.037 0.000 0.194 215 E C 1.671 178.206 176.600 -0.109 0.000 0.997 215 E CA 0.977 57.318 56.400 -0.100 0.000 0.801 215 E CB 0.044 29.700 29.700 -0.073 0.000 0.746 215 E HN 0.174 nan 8.360 nan 0.000 0.450 216 D N 0.636 120.951 120.400 -0.141 0.000 2.117 216 D HA -0.139 4.523 4.640 0.037 0.000 0.197 216 D C 2.007 178.242 176.300 -0.108 0.000 0.987 216 D CA 0.762 54.679 54.000 -0.139 0.000 0.829 216 D CB -0.214 40.472 40.800 -0.190 0.000 0.961 216 D HN 0.108 nan 8.370 nan 0.000 0.460 217 L N 0.516 121.673 121.223 -0.109 0.000 1.989 217 L HA -0.210 4.152 4.340 0.037 0.000 0.211 217 L C 2.502 179.333 176.870 -0.064 0.000 1.071 217 L CA 1.459 56.256 54.840 -0.072 0.000 0.749 217 L CB -0.479 41.537 42.059 -0.072 0.000 0.890 217 L HN 0.003 nan 8.230 nan 0.000 0.431 218 A N -0.339 122.437 122.820 -0.073 0.000 1.933 218 A HA -0.264 4.078 4.320 0.037 0.000 0.218 218 A C 2.176 179.717 177.584 -0.072 0.000 1.175 218 A CA 1.980 53.976 52.037 -0.068 0.000 0.628 218 A CB -0.488 18.472 19.000 -0.067 0.000 0.814 218 A HN 0.440 nan 8.150 nan 0.000 0.444 219 E N 0.210 120.362 120.200 -0.079 0.000 2.072 219 E HA -0.022 4.349 4.350 0.037 0.000 0.191 219 E C 1.990 178.538 176.600 -0.088 0.000 0.985 219 E CA 1.568 57.917 56.400 -0.084 0.000 0.801 219 E CB -0.442 29.203 29.700 -0.091 0.000 0.750 219 E HN 0.449 nan 8.360 nan 0.000 0.452 220 A N 0.616 123.388 122.820 -0.080 0.000 1.898 220 A HA -0.162 4.180 4.320 0.037 0.000 0.216 220 A C 2.101 179.635 177.584 -0.083 0.000 1.181 220 A CA 1.746 53.739 52.037 -0.072 0.000 0.620 220 A CB -0.427 18.551 19.000 -0.036 0.000 0.819 220 A HN 0.194 nan 8.150 nan 0.000 0.442 221 K N -0.314 120.040 120.400 -0.078 0.000 2.057 221 K HA -0.039 4.303 4.320 0.037 0.000 0.207 221 K C 2.247 178.782 176.600 -0.108 0.000 1.049 221 K CA 1.184 57.416 56.287 -0.092 0.000 0.931 221 K CB -0.287 32.172 32.500 -0.067 0.000 0.714 221 K HN 0.439 nan 8.250 nan 0.000 0.440 222 A N 1.101 123.863 122.820 -0.096 0.000 1.930 222 A HA -0.051 4.291 4.320 0.037 0.000 0.217 222 A C 2.306 179.819 177.584 -0.118 0.000 1.175 222 A CA 1.640 53.618 52.037 -0.098 0.000 0.627 222 A CB -0.622 18.329 19.000 -0.083 0.000 0.815 222 A HN 0.325 nan 8.150 nan 0.000 0.443 223 A N 0.164 122.915 122.820 -0.115 0.000 1.902 223 A HA -0.088 4.254 4.320 0.037 0.000 0.217 223 A C 2.104 179.595 177.584 -0.155 0.000 1.181 223 A CA 1.525 53.490 52.037 -0.120 0.000 0.623 223 A CB -0.621 18.322 19.000 -0.095 0.000 0.818 223 A HN 0.488 nan 8.150 nan 0.000 0.443 224 I N -0.523 119.958 120.570 -0.149 0.000 2.127 224 I HA -0.305 3.887 4.170 0.037 0.000 0.241 224 I C 2.699 178.657 176.117 -0.265 0.000 1.075 224 I CA 1.390 62.564 61.300 -0.211 0.000 1.334 224 I CB -0.424 37.320 38.000 -0.428 0.000 1.040 224 I HN 0.303 nan 8.210 nan 0.000 0.405 225 Q N 0.059 119.736 119.800 -0.204 0.000 2.152 225 Q HA -0.283 4.079 4.340 0.037 0.000 0.206 225 Q C 1.414 177.294 176.000 -0.201 0.000 0.985 225 Q CA 1.744 57.444 55.803 -0.170 0.000 0.863 225 Q CB -0.586 28.079 28.738 -0.122 0.000 0.904 225 Q HN 0.501 nan 8.270 nan 0.000 0.422 226 D N -0.241 120.021 120.400 -0.230 0.000 2.340 226 D HA 0.037 4.699 4.640 0.037 0.000 0.217 226 D C -0.445 175.641 176.300 -0.358 0.000 1.081 226 D CA -0.043 53.821 54.000 -0.227 0.000 0.842 226 D CB 0.133 40.836 40.800 -0.161 0.000 0.934 226 D HN 0.040 nan 8.370 nan 0.000 0.511 227 K N 0.845 120.849 120.400 -0.661 0.000 3.156 227 K HA -0.211 4.131 4.320 0.037 0.000 0.266 227 K C -0.703 175.469 176.600 -0.713 0.000 0.966 227 K CA 0.558 56.060 56.287 -1.308 0.000 0.719 227 K CB -1.219 30.772 32.500 -0.849 0.000 1.333 227 K HN 0.264 nan 8.250 nan 0.000 0.468 228 D N 0.210 120.381 120.400 -0.381 0.000 2.454 228 D HA 0.129 4.791 4.640 0.037 0.000 0.225 228 D C 0.384 176.767 176.300 0.137 0.000 1.081 228 D CA -0.543 53.416 54.000 -0.068 0.000 0.864 228 D CB 0.381 41.128 40.800 -0.090 0.000 1.040 228 D HN 0.088 nan 8.370 nan 0.000 0.517 229 F N 4.193 124.255 119.950 0.185 0.000 2.146 229 F HA -0.022 4.527 4.527 0.036 0.000 0.298 229 F C 1.874 177.705 175.800 0.053 0.000 1.096 229 F CA 1.309 59.479 58.000 0.283 0.000 1.275 229 F CB 0.288 39.483 39.000 0.325 0.000 1.008 229 F HN 0.254 nan 8.300 nan 0.000 0.480 230 K N -0.167 120.213 120.400 -0.033 0.000 2.057 230 K HA -0.171 4.171 4.320 0.037 0.000 0.206 230 K C 2.353 178.733 176.600 -0.367 0.000 1.050 230 K CA 1.269 57.441 56.287 -0.191 0.000 0.935 230 K CB -0.286 32.272 32.500 0.097 0.000 0.715 230 K HN 0.205 nan 8.250 nan 0.000 0.439 231 R N 1.100 121.476 120.500 -0.207 0.000 2.073 231 R HA -0.154 4.208 4.340 0.037 0.000 0.234 231 R C 2.366 178.503 176.300 -0.272 0.000 1.134 231 R CA 1.202 57.184 56.100 -0.198 0.000 0.952 231 R CB -0.343 29.887 30.300 -0.117 0.000 0.850 231 R HN 0.088 nan 8.270 nan 0.000 0.433 232 L N 0.504 121.574 121.223 -0.255 0.000 1.990 232 L HA -0.090 4.272 4.340 0.037 0.000 0.213 232 L C 2.200 178.768 176.870 -0.503 0.000 1.072 232 L CA 2.492 57.172 54.840 -0.265 0.000 0.755 232 L CB -1.163 40.844 42.059 -0.087 0.000 0.889 232 L HN 0.323 nan 8.230 nan 0.000 0.432 233 G N -1.577 106.628 108.800 -0.991 0.000 2.432 233 G HA2 -0.239 3.743 3.960 0.037 0.000 0.219 233 G HA3 -0.239 3.743 3.960 0.037 0.000 0.219 233 G C 1.467 175.656 174.900 -1.185 0.000 1.135 233 G CA 0.802 44.971 45.100 -1.551 0.000 0.767 233 G HN 0.551 nan 8.290 nan 0.000 0.550 234 E N -0.100 119.557 120.200 -0.906 0.000 2.072 234 E HA -0.066 4.306 4.350 0.037 0.000 0.190 234 E C 2.793 179.247 176.600 -0.244 0.000 0.982 234 E CA 1.047 57.211 56.400 -0.393 0.000 0.803 234 E CB -0.011 29.553 29.700 -0.227 0.000 0.755 234 E HN 0.392 nan 8.360 nan 0.000 0.453 235 V N 1.591 121.361 119.914 -0.242 0.000 2.358 235 V HA -0.233 3.909 4.120 0.037 0.000 0.246 235 V C 2.511 178.524 176.094 -0.134 0.000 1.047 235 V CA 1.630 63.833 62.300 -0.162 0.000 1.035 235 V CB -0.899 30.842 31.823 -0.137 0.000 0.658 235 V HN 0.308 nan 8.190 nan 0.000 0.452 236 I N 0.184 120.661 120.570 -0.156 0.000 2.394 236 I HA -0.154 4.038 4.170 0.037 0.000 0.251 236 I C 2.313 178.384 176.117 -0.076 0.000 1.136 236 I CA 2.048 63.297 61.300 -0.084 0.000 1.425 236 I CB -0.705 37.258 38.000 -0.061 0.000 1.079 236 I HN 0.381 nan 8.210 nan 0.000 0.425 237 E N 1.056 121.168 120.200 -0.147 0.000 2.072 237 E HA -0.280 4.092 4.350 0.037 0.000 0.190 237 E C 2.243 178.773 176.600 -0.116 0.000 0.982 237 E CA 1.196 57.468 56.400 -0.215 0.000 0.803 237 E CB -0.156 29.334 29.700 -0.351 0.000 0.755 237 E HN 0.734 nan 8.360 nan 0.000 0.453 238 E N 0.383 120.532 120.200 -0.086 0.000 2.152 238 E HA -0.201 4.171 4.350 0.037 0.000 0.192 238 E C 2.064 178.668 176.600 0.007 0.000 0.983 238 E CA 0.798 57.176 56.400 -0.036 0.000 0.818 238 E CB -0.114 29.546 29.700 -0.068 0.000 0.758 238 E HN 0.234 nan 8.360 nan 0.000 0.467 239 N N 0.140 118.844 118.700 0.008 0.000 2.069 239 N HA -0.151 4.611 4.740 0.037 0.000 0.191 239 N C 1.970 177.628 175.510 0.247 0.000 1.031 239 N CA 1.616 54.727 53.050 0.101 0.000 0.852 239 N CB -0.282 38.248 38.487 0.072 0.000 1.018 239 N HN 0.238 nan 8.380 nan 0.000 0.423 240 G N 1.417 110.315 108.800 0.163 0.000 2.402 240 G HA2 -0.133 3.849 3.960 0.037 0.000 0.216 240 G HA3 -0.133 3.849 3.960 0.037 0.000 0.216 240 G C 1.839 176.878 174.900 0.232 0.000 1.162 240 G CA 0.362 45.566 45.100 0.174 0.000 0.777 240 G HN 0.262 nan 8.290 nan 0.000 0.539 241 L N -0.279 121.067 121.223 0.206 0.000 2.083 241 L HA 0.002 4.364 4.340 0.037 0.000 0.209 241 L C 2.897 179.891 176.870 0.207 0.000 1.083 241 L CA 1.148 56.117 54.840 0.216 0.000 0.752 241 L CB -0.320 41.855 42.059 0.192 0.000 0.899 241 L HN 0.148 nan 8.230 nan 0.000 0.433 242 R N -0.005 120.619 120.500 0.206 0.000 2.096 242 R HA -0.183 4.179 4.340 0.037 0.000 0.235 242 R C 2.399 178.847 176.300 0.247 0.000 1.127 242 R CA 1.319 57.573 56.100 0.257 0.000 0.968 242 R CB -0.177 30.255 30.300 0.220 0.000 0.861 242 R HN 0.298 nan 8.270 nan 0.000 0.440 243 M N -0.139 119.511 119.600 0.083 0.000 2.082 243 M HA -0.243 4.259 4.480 0.037 0.000 0.258 243 M C 1.456 177.438 176.300 -0.531 0.000 1.069 243 M CA 2.023 56.995 55.300 -0.546 0.000 1.102 243 M CB -0.214 31.894 32.600 -0.820 0.000 1.336 243 M HN 0.309 nan 8.290 nan 0.000 0.404 244 H N -0.463 118.478 119.070 -0.215 0.000 2.462 244 H HA 0.083 4.661 4.556 0.038 0.000 0.292 244 H C 2.044 177.346 175.328 -0.043 0.000 1.049 244 H CA 1.427 57.382 56.048 -0.154 0.000 1.334 244 H CB -0.140 29.567 29.762 -0.091 0.000 1.404 244 H HN 0.544 nan 8.280 nan 0.000 0.544 245 A N 0.360 123.273 122.820 0.156 0.000 1.902 245 A HA -0.219 4.123 4.320 0.037 0.000 0.217 245 A C 2.517 180.265 177.584 0.273 0.000 1.181 245 A CA 1.995 54.153 52.037 0.201 0.000 0.623 245 A CB -1.153 17.985 19.000 0.229 0.000 0.818 245 A HN 0.592 nan 8.150 nan 0.000 0.443 246 T N -0.980 113.730 114.554 0.261 0.000 2.737 246 T HA -0.218 4.154 4.350 0.037 0.000 0.269 246 T C 1.547 176.337 174.700 0.150 0.000 1.040 246 T CA 1.698 63.994 62.100 0.327 0.000 1.142 246 T CB -0.736 68.371 68.868 0.398 0.000 0.861 246 T HN 0.457 nan 8.240 nan 0.000 0.456 247 N N 1.379 120.044 118.700 -0.059 0.000 2.309 247 N HA 0.028 4.790 4.740 0.037 0.000 0.182 247 N C 1.624 176.920 175.510 -0.357 0.000 1.018 247 N CA 0.626 53.404 53.050 -0.453 0.000 0.876 247 N CB -0.568 37.297 38.487 -1.036 0.000 0.972 247 N HN 0.314 nan 8.380 nan 0.000 0.434 248 L N 0.460 121.633 121.223 -0.083 0.000 2.191 248 L HA -0.012 4.350 4.340 0.037 0.000 0.212 248 L C 2.106 178.964 176.870 -0.021 0.000 1.103 248 L CA 1.182 56.042 54.840 0.034 0.000 0.769 248 L CB -0.702 41.486 42.059 0.215 0.000 0.908 248 L HN 0.172 nan 8.230 nan 0.000 0.438 249 G N -2.468 106.227 108.800 -0.174 0.000 2.939 249 G HA2 -0.005 3.977 3.960 0.037 0.000 0.210 249 G HA3 -0.005 3.977 3.960 0.037 0.000 0.210 249 G C 0.814 175.519 174.900 -0.325 0.000 1.160 249 G CA -0.017 44.686 45.100 -0.661 0.000 0.770 249 G HN 0.279 nan 8.290 nan 0.000 0.543 250 S N 0.244 115.858 115.700 -0.144 0.000 2.589 250 S HA 0.372 4.864 4.470 0.037 0.000 0.265 250 S C 0.657 175.246 174.600 -0.018 0.000 1.342 250 S CA 0.284 58.460 58.200 -0.040 0.000 1.005 250 S CB 0.952 64.214 63.200 0.104 0.000 0.909 250 S HN 0.428 nan 8.310 nan 0.000 0.555 251 T N 0.969 115.520 114.554 -0.006 0.000 2.947 251 T HA 0.536 4.908 4.350 0.037 0.000 0.337 251 T C -2.476 172.243 174.700 0.032 0.000 1.139 251 T CA -1.578 60.522 62.100 -0.001 0.000 0.992 251 T CB 0.583 69.436 68.868 -0.025 0.000 1.043 251 T HN 0.324 nan 8.240 nan 0.000 0.498 252 P HA 0.536 nan 4.420 nan 0.000 0.281 252 P C -2.973 174.411 177.300 0.140 0.000 1.264 252 P CA -2.183 60.960 63.100 0.073 0.000 0.824 252 P CB 0.136 31.878 31.700 0.070 0.000 1.092 253 P HA 0.216 nan 4.420 nan 0.000 0.271 253 P C -0.765 176.647 177.300 0.188 0.000 1.218 253 P CA 0.297 63.445 63.100 0.080 0.000 0.780 253 P CB 0.099 31.811 31.700 0.020 0.000 0.901 254 F N -1.781 118.161 119.950 -0.013 0.000 2.685 254 F HA 0.826 5.374 4.527 0.035 0.000 0.315 254 F C -0.977 174.781 175.800 -0.070 0.000 1.126 254 F CA -0.906 57.068 58.000 -0.044 0.000 0.950 254 F CB 1.412 40.370 39.000 -0.069 0.000 1.360 254 F HN 0.203 nan 8.300 nan 0.000 0.469 255 T N 0.093 114.648 114.554 0.003 0.000 2.909 255 T HA 0.409 4.781 4.350 0.037 0.000 0.299 255 T C -0.687 174.006 174.700 -0.012 0.000 1.073 255 T CA -0.207 61.844 62.100 -0.082 0.000 0.999 255 T CB 0.992 69.879 68.868 0.032 0.000 1.098 255 T HN 0.630 nan 8.240 nan 0.000 0.477 256 Y N 2.130 122.549 120.300 0.199 0.000 2.490 256 Y HA 0.368 4.940 4.550 0.036 0.000 0.285 256 Y C 0.803 176.730 175.900 0.045 0.000 1.117 256 Y CA -0.003 58.200 58.100 0.171 0.000 1.262 256 Y CB 0.255 38.850 38.460 0.225 0.000 1.043 256 Y HN 0.312 nan 8.280 nan 0.000 0.553 257 L N 0.312 121.603 121.223 0.113 0.000 2.375 257 L HA 0.366 4.728 4.340 0.037 0.000 0.271 257 L C 0.284 177.202 176.870 0.081 0.000 1.107 257 L CA -1.087 53.726 54.840 -0.046 0.000 0.806 257 L CB 0.870 42.778 42.059 -0.252 0.000 1.146 257 L HN -0.077 nan 8.230 nan 0.000 0.447 258 V N 0.758 120.710 119.914 0.063 0.000 3.164 258 V HA 0.506 4.648 4.120 0.037 0.000 0.313 258 V C 0.734 176.971 176.094 0.239 0.000 1.188 258 V CA -0.707 61.681 62.300 0.147 0.000 1.058 258 V CB 1.461 33.336 31.823 0.086 0.000 1.110 258 V HN 0.662 nan 8.190 nan 0.000 0.453 259 Q N 0.357 120.289 119.800 0.220 0.000 2.135 259 Q HA -0.198 4.164 4.340 0.037 0.000 0.204 259 Q C 1.889 178.025 176.000 0.227 0.000 0.981 259 Q CA 2.627 58.575 55.803 0.241 0.000 0.856 259 Q CB -0.484 28.318 28.738 0.107 0.000 0.902 259 Q HN 0.935 nan 8.270 nan 0.000 0.425 260 E N -0.888 119.406 120.200 0.157 0.000 2.153 260 E HA -0.162 4.210 4.350 0.037 0.000 0.194 260 E C 1.766 178.433 176.600 0.111 0.000 0.988 260 E CA 1.143 57.645 56.400 0.171 0.000 0.811 260 E CB 0.016 29.820 29.700 0.173 0.000 0.746 260 E HN 0.453 nan 8.360 nan 0.000 0.466 261 S N 0.058 115.746 115.700 -0.020 0.000 2.359 261 S HA -0.200 4.292 4.470 0.037 0.000 0.224 261 S C 1.678 176.087 174.600 -0.319 0.000 1.035 261 S CA 1.374 59.431 58.200 -0.239 0.000 1.018 261 S CB -0.529 62.433 63.200 -0.396 0.000 0.876 261 S HN 0.382 nan 8.310 nan 0.000 0.448 262 Y N 2.254 122.484 120.300 -0.116 0.000 2.274 262 Y HA -0.104 4.468 4.550 0.037 0.000 0.290 262 Y C 2.323 178.182 175.900 -0.068 0.000 1.145 262 Y CA 0.916 58.939 58.100 -0.128 0.000 1.203 262 Y CB -0.545 37.867 38.460 -0.080 0.000 0.984 262 Y HN 0.204 nan 8.280 nan 0.000 0.533 263 D N -0.443 120.061 120.400 0.174 0.000 2.144 263 D HA -0.146 4.516 4.640 0.037 0.000 0.199 263 D C 2.307 178.765 176.300 0.264 0.000 0.984 263 D CA 1.302 55.419 54.000 0.194 0.000 0.834 263 D CB -0.459 40.464 40.800 0.204 0.000 0.955 263 D HN 0.207 nan 8.370 nan 0.000 0.465 264 V N 1.213 121.248 119.914 0.203 0.000 2.307 264 V HA -0.249 3.893 4.120 0.037 0.000 0.245 264 V C 2.580 178.614 176.094 -0.099 0.000 1.045 264 V CA 1.370 63.671 62.300 0.002 0.000 1.024 264 V CB -0.508 31.132 31.823 -0.306 0.000 0.651 264 V HN 0.173 nan 8.190 nan 0.000 0.449 265 M N 0.192 119.598 119.600 -0.323 0.000 2.144 265 M HA -0.199 4.303 4.480 0.037 0.000 0.260 265 M C 2.365 178.651 176.300 -0.024 0.000 1.067 265 M CA 2.213 57.202 55.300 -0.518 0.000 1.095 265 M CB -0.645 31.439 32.600 -0.860 0.000 1.365 265 M HN 0.420 nan 8.290 nan 0.000 0.406 266 A N 0.397 123.238 122.820 0.034 0.000 1.898 266 A HA -0.099 4.243 4.320 0.037 0.000 0.216 266 A C 2.137 179.823 177.584 0.169 0.000 1.181 266 A CA 1.249 53.349 52.037 0.104 0.000 0.620 266 A CB -0.844 18.200 19.000 0.074 0.000 0.819 266 A HN 0.442 nan 8.150 nan 0.000 0.442 267 L N -0.240 121.081 121.223 0.163 0.000 2.046 267 L HA -0.166 4.196 4.340 0.037 0.000 0.208 267 L C 2.711 179.681 176.870 0.167 0.000 1.077 267 L CA 1.624 56.568 54.840 0.174 0.000 0.747 267 L CB -0.392 41.802 42.059 0.225 0.000 0.896 267 L HN 0.446 nan 8.230 nan 0.000 0.432 268 V N -1.762 118.255 119.914 0.173 0.000 2.515 268 V HA -0.318 3.824 4.120 0.037 0.000 0.250 268 V C 2.334 178.524 176.094 0.159 0.000 1.058 268 V CA 2.145 64.549 62.300 0.173 0.000 1.064 268 V CB -0.615 31.337 31.823 0.215 0.000 0.675 268 V HN 0.614 nan 8.190 nan 0.000 0.461 269 H N 0.505 119.651 119.070 0.127 0.000 2.353 269 H HA -0.143 4.435 4.556 0.036 0.000 0.300 269 H C 2.192 177.559 175.328 0.064 0.000 1.090 269 H CA 2.473 58.575 56.048 0.089 0.000 1.327 269 H CB -0.113 29.720 29.762 0.118 0.000 1.383 269 H HN 0.610 nan 8.280 nan 0.000 0.508 270 E N -0.571 119.707 120.200 0.131 0.000 2.072 270 E HA -0.159 4.213 4.350 0.037 0.000 0.191 270 E C 2.494 179.122 176.600 0.046 0.000 0.985 270 E CA 1.172 57.615 56.400 0.072 0.000 0.801 270 E CB -0.126 29.651 29.700 0.128 0.000 0.750 270 E HN 0.500 nan 8.360 nan 0.000 0.452 271 C N 0.552 119.908 119.300 0.093 0.000 2.398 271 C HA -0.153 4.329 4.460 0.037 0.000 0.276 271 C C 2.552 177.596 174.990 0.089 0.000 1.222 271 C CA 0.724 59.836 59.018 0.156 0.000 1.746 271 C CB -0.927 26.905 27.740 0.153 0.000 2.039 271 C HN 0.412 nan 8.230 nan 0.000 0.470 272 R N 0.646 121.128 120.500 -0.030 0.000 2.083 272 R HA -0.138 4.224 4.340 0.037 0.000 0.237 272 R C 2.220 178.446 176.300 -0.125 0.000 1.137 272 R CA 1.444 57.484 56.100 -0.101 0.000 0.951 272 R CB -0.385 29.806 30.300 -0.182 0.000 0.851 272 R HN 0.621 nan 8.270 nan 0.000 0.434 273 E N 0.507 120.603 120.200 -0.173 0.000 2.097 273 E HA -0.190 4.182 4.350 0.037 0.000 0.196 273 E C 1.703 178.239 176.600 -0.107 0.000 1.000 273 E CA 1.478 57.789 56.400 -0.148 0.000 0.804 273 E CB -0.203 29.412 29.700 -0.142 0.000 0.740 273 E HN 0.360 nan 8.360 nan 0.000 0.454 274 A N -0.027 122.741 122.820 -0.086 0.000 2.252 274 A HA 0.293 4.635 4.320 0.037 0.000 0.207 274 A C 1.578 178.935 177.584 -0.378 0.000 1.194 274 A CA 1.015 52.980 52.037 -0.121 0.000 0.809 274 A CB -0.278 18.746 19.000 0.040 0.000 0.814 274 A HN 0.309 nan 8.150 nan 0.000 0.482 275 G N -2.395 106.204 108.800 -0.335 0.000 2.141 275 G HA2 -0.243 3.739 3.960 0.037 0.000 0.231 275 G HA3 -0.243 3.739 3.960 0.037 0.000 0.231 275 G C -0.275 174.345 174.900 -0.467 0.000 0.984 275 G CA 0.196 45.049 45.100 -0.412 0.000 0.660 275 G HN 0.465 nan 8.290 nan 0.000 0.525 276 Y N 0.412 120.715 120.300 0.006 0.000 2.575 276 Y HA 0.500 5.072 4.550 0.036 0.000 0.326 276 Y C -2.250 173.663 175.900 0.023 0.000 0.979 276 Y CA -3.122 54.989 58.100 0.020 0.000 1.286 276 Y CB 1.514 39.983 38.460 0.015 0.000 1.093 276 Y HN -0.049 nan 8.280 nan 0.000 0.501 277 P HA 0.117 nan 4.420 nan 0.000 0.262 277 P C -0.694 176.789 177.300 0.305 0.000 1.199 277 P CA 0.198 63.447 63.100 0.250 0.000 0.763 277 P CB 0.322 32.322 31.700 0.500 0.000 0.790 278 C N 2.606 121.862 119.300 -0.073 0.000 3.303 278 C HA 0.710 5.192 4.460 0.037 0.000 0.340 278 C C -1.914 172.771 174.990 -0.508 0.000 1.274 278 C CA -1.084 57.956 59.018 0.037 0.000 1.234 278 C CB 0.425 28.225 27.740 0.099 0.000 1.532 278 C HN 0.477 nan 8.230 nan 0.000 0.483 279 Y N 0.942 121.278 120.300 0.059 0.000 2.479 279 Y HA 0.659 5.232 4.550 0.038 0.000 0.338 279 Y C -0.208 175.647 175.900 -0.074 0.000 1.055 279 Y CA -0.744 57.286 58.100 -0.117 0.000 1.023 279 Y CB 1.427 39.748 38.460 -0.232 0.000 1.287 279 Y HN 0.856 nan 8.280 nan 0.000 0.447 280 F N -0.397 119.608 119.950 0.091 0.000 2.440 280 F HA 0.923 5.472 4.527 0.037 0.000 0.328 280 F C -0.248 175.551 175.800 -0.003 0.000 1.070 280 F CA -1.102 56.901 58.000 0.006 0.000 1.011 280 F CB 1.649 40.624 39.000 -0.043 0.000 1.226 280 F HN 0.377 nan 8.300 nan 0.000 0.491 281 T N 2.244 116.944 114.554 0.242 0.000 2.923 281 T HA 0.692 5.064 4.350 0.037 0.000 0.311 281 T C -1.344 173.390 174.700 0.057 0.000 1.183 281 T CA -0.635 61.554 62.100 0.148 0.000 1.020 281 T CB 1.141 70.046 68.868 0.063 0.000 1.165 281 T HN 0.657 nan 8.240 nan 0.000 0.482 282 M N 3.183 122.814 119.600 0.052 0.000 2.530 282 M HA 0.593 5.095 4.480 0.037 0.000 0.307 282 M C -0.292 176.073 176.300 0.109 0.000 1.161 282 M CA -0.610 54.678 55.300 -0.019 0.000 0.903 282 M CB 2.160 34.604 32.600 -0.261 0.000 1.711 282 M HN 0.553 nan 8.290 nan 0.000 0.451 283 D N 0.423 120.826 120.400 0.005 0.000 2.535 283 D HA 0.565 5.227 4.640 0.037 0.000 0.240 283 D C -0.214 175.935 176.300 -0.250 0.000 1.200 283 D CA -0.391 53.560 54.000 -0.082 0.000 1.088 283 D CB 0.635 41.405 40.800 -0.050 0.000 1.197 283 D HN 0.604 nan 8.370 nan 0.000 0.620 284 A N -0.054 122.501 122.820 -0.442 0.000 3.117 284 A HA 0.557 4.899 4.320 0.037 0.000 0.255 284 A C 0.445 177.497 177.584 -0.886 0.000 1.583 284 A CA 0.508 51.873 52.037 -1.119 0.000 1.234 284 A CB -0.918 17.739 19.000 -0.571 0.000 1.076 284 A HN 0.453 nan 8.150 nan 0.000 0.653 285 G N -0.428 108.104 108.800 -0.448 0.000 2.349 285 G HA2 0.473 4.455 3.960 0.037 0.000 0.294 285 G HA3 0.473 4.455 3.960 0.037 0.000 0.294 285 G C -2.746 172.159 174.900 0.008 0.000 1.380 285 G CA -0.170 44.895 45.100 -0.058 0.000 0.811 285 G HN -0.107 nan 8.290 nan 0.000 0.519 286 P HA 0.063 nan 4.420 nan 0.000 0.235 286 P C 0.299 177.542 177.300 -0.096 0.000 1.177 286 P CA -0.017 63.061 63.100 -0.037 0.000 0.785 286 P CB 0.068 31.762 31.700 -0.009 0.000 0.885 287 N N 0.566 119.222 118.700 -0.073 0.000 2.292 287 N HA 0.039 4.801 4.740 0.037 0.000 0.242 287 N C -0.159 175.270 175.510 -0.136 0.000 1.243 287 N CA 0.504 53.506 53.050 -0.079 0.000 0.851 287 N CB 0.186 38.666 38.487 -0.012 0.000 1.093 287 N HN -0.123 nan 8.380 nan 0.000 0.450 288 V N 1.840 121.653 119.914 -0.169 0.000 2.540 288 V HA 0.357 4.499 4.120 0.037 0.000 0.302 288 V C -0.148 175.814 176.094 -0.220 0.000 1.035 288 V CA -0.773 61.405 62.300 -0.204 0.000 0.873 288 V CB 1.784 33.447 31.823 -0.266 0.000 0.992 288 V HN 0.517 nan 8.190 nan 0.000 0.428 289 K N 4.693 124.943 120.400 -0.249 0.000 2.164 289 K HA 0.766 5.108 4.320 0.037 0.000 0.258 289 K C -1.060 175.453 176.600 -0.145 0.000 0.951 289 K CA -0.252 55.795 56.287 -0.399 0.000 0.844 289 K CB 2.035 34.146 32.500 -0.649 0.000 1.099 289 K HN 0.554 nan 8.250 nan 0.000 0.435 290 I N 3.234 123.739 120.570 -0.108 0.000 2.410 290 I HA 0.242 4.434 4.170 0.037 0.000 0.286 290 I C -1.074 175.085 176.117 0.069 0.000 1.009 290 I CA -1.108 60.213 61.300 0.036 0.000 1.111 290 I CB 1.393 39.426 38.000 0.055 0.000 1.262 290 I HN 0.317 nan 8.210 nan 0.000 0.443 291 L N 8.153 129.460 121.223 0.140 0.000 2.313 291 L HA 0.573 4.935 4.340 0.037 0.000 0.282 291 L C -0.532 176.580 176.870 0.404 0.000 1.092 291 L CA 0.252 55.229 54.840 0.228 0.000 0.831 291 L CB 1.206 43.400 42.059 0.225 0.000 1.159 291 L HN 0.488 nan 8.230 nan 0.000 0.442 292 V N 4.809 124.902 119.914 0.299 0.000 3.102 292 V HA 0.512 4.654 4.120 0.037 0.000 0.312 292 V C -0.491 175.525 176.094 -0.130 0.000 1.135 292 V CA -0.706 61.719 62.300 0.209 0.000 1.022 292 V CB 2.435 34.318 31.823 0.099 0.000 1.056 292 V HN 0.867 nan 8.190 nan 0.000 0.436 293 E N 2.129 122.074 120.200 -0.425 0.000 2.331 293 E HA 0.264 4.636 4.350 0.037 0.000 0.272 293 E C 0.430 176.930 176.600 -0.168 0.000 1.036 293 E CA -0.283 55.861 56.400 -0.426 0.000 0.864 293 E CB 1.287 30.699 29.700 -0.480 0.000 1.035 293 E HN 0.522 nan 8.360 nan 0.000 0.408 294 K N 2.405 122.734 120.400 -0.119 0.000 2.113 294 K HA -0.264 4.078 4.320 0.037 0.000 0.208 294 K C 1.859 178.431 176.600 -0.047 0.000 1.047 294 K CA 1.865 58.116 56.287 -0.061 0.000 0.928 294 K CB -0.080 32.394 32.500 -0.044 0.000 0.716 294 K HN 0.435 nan 8.250 nan 0.000 0.446 295 K N 0.180 120.553 120.400 -0.045 0.000 2.211 295 K HA -0.164 4.178 4.320 0.037 0.000 0.204 295 K C 0.920 177.513 176.600 -0.012 0.000 1.047 295 K CA 2.030 58.306 56.287 -0.018 0.000 0.935 295 K CB -0.193 32.306 32.500 -0.001 0.000 0.728 295 K HN 0.201 nan 8.250 nan 0.000 0.452 296 N N 0.440 119.124 118.700 -0.026 0.000 2.205 296 N HA 0.035 4.797 4.740 0.037 0.000 0.201 296 N C 1.154 176.610 175.510 -0.089 0.000 1.128 296 N CA -0.207 52.817 53.050 -0.043 0.000 0.867 296 N CB 0.405 38.918 38.487 0.044 0.000 0.996 296 N HN 0.226 nan 8.380 nan 0.000 0.503 297 K N 1.440 121.806 120.400 -0.057 0.000 2.034 297 K HA -0.302 4.040 4.320 0.037 0.000 0.214 297 K C 2.061 178.627 176.600 -0.057 0.000 1.051 297 K CA 1.620 57.883 56.287 -0.040 0.000 0.931 297 K CB 0.073 32.561 32.500 -0.019 0.000 0.715 297 K HN 0.001 nan 8.250 nan 0.000 0.446 298 Q N 0.611 120.372 119.800 -0.065 0.000 2.084 298 Q HA -0.174 4.188 4.340 0.037 0.000 0.202 298 Q C 1.990 177.920 176.000 -0.117 0.000 0.978 298 Q CA 1.808 57.572 55.803 -0.066 0.000 0.844 298 Q CB -0.097 28.611 28.738 -0.050 0.000 0.898 298 Q HN 0.361 nan 8.270 nan 0.000 0.426 299 Q N -0.432 119.240 119.800 -0.213 0.000 2.084 299 Q HA -0.100 4.262 4.340 0.037 0.000 0.202 299 Q C 1.779 177.566 176.000 -0.354 0.000 0.978 299 Q CA 1.296 56.855 55.803 -0.407 0.000 0.844 299 Q CB -0.260 27.950 28.738 -0.881 0.000 0.898 299 Q HN 0.379 nan 8.270 nan 0.000 0.426 300 I N -0.022 120.400 120.570 -0.246 0.000 2.202 300 I HA -0.198 3.994 4.170 0.037 0.000 0.242 300 I C 2.107 178.202 176.117 -0.037 0.000 1.091 300 I CA 1.027 62.265 61.300 -0.103 0.000 1.368 300 I CB -1.119 36.862 38.000 -0.031 0.000 1.058 300 I HN 0.205 nan 8.210 nan 0.000 0.410 301 I N 0.890 121.441 120.570 -0.031 0.000 2.163 301 I HA -0.334 3.858 4.170 0.037 0.000 0.243 301 I C 2.170 178.295 176.117 0.013 0.000 1.085 301 I CA 1.552 62.856 61.300 0.006 0.000 1.347 301 I CB -0.487 37.518 38.000 0.008 0.000 1.044 301 I HN 0.214 nan 8.210 nan 0.000 0.408 302 D N 0.695 121.084 120.400 -0.018 0.000 2.149 302 D HA -0.232 4.430 4.640 0.037 0.000 0.198 302 D C 2.064 178.373 176.300 0.016 0.000 0.990 302 D CA 1.304 55.300 54.000 -0.006 0.000 0.839 302 D CB -0.245 40.536 40.800 -0.031 0.000 0.948 302 D HN 0.161 nan 8.370 nan 0.000 0.460 303 K N 0.731 121.137 120.400 0.010 0.000 2.103 303 K HA 0.022 4.364 4.320 0.037 0.000 0.204 303 K C 2.158 178.817 176.600 0.098 0.000 1.052 303 K CA 0.508 56.825 56.287 0.050 0.000 0.945 303 K CB -0.407 32.125 32.500 0.054 0.000 0.722 303 K HN 0.112 nan 8.250 nan 0.000 0.443 304 L N 0.230 121.525 121.223 0.120 0.000 2.083 304 L HA -0.133 4.229 4.340 0.037 0.000 0.209 304 L C 2.126 179.152 176.870 0.259 0.000 1.083 304 L CA 0.969 55.953 54.840 0.240 0.000 0.752 304 L CB -0.413 41.746 42.059 0.166 0.000 0.899 304 L HN 0.132 nan 8.230 nan 0.000 0.433 305 L N -0.262 121.048 121.223 0.145 0.000 2.265 305 L HA -0.170 4.192 4.340 0.037 0.000 0.215 305 L C 2.691 179.598 176.870 0.062 0.000 1.117 305 L CA 1.479 56.383 54.840 0.108 0.000 0.782 305 L CB -0.913 41.188 42.059 0.069 0.000 0.914 305 L HN 0.460 nan 8.230 nan 0.000 0.441 306 T N -3.793 110.789 114.554 0.048 0.000 2.977 306 T HA -0.229 4.143 4.350 0.037 0.000 0.271 306 T C 1.660 176.330 174.700 -0.050 0.000 1.105 306 T CA 1.492 63.596 62.100 0.007 0.000 1.116 306 T CB 0.078 68.955 68.868 0.015 0.000 0.878 306 T HN 0.305 nan 8.240 nan 0.000 0.509 307 Q N -1.429 118.315 119.800 -0.094 0.000 2.215 307 Q HA 0.441 4.803 4.340 0.037 0.000 0.257 307 Q C -0.803 174.856 176.000 -0.568 0.000 0.792 307 Q CA -0.156 55.434 55.803 -0.355 0.000 0.958 307 Q CB 0.969 29.401 28.738 -0.509 0.000 1.158 307 Q HN 0.534 nan 8.270 nan 0.000 0.490 308 F N 0.964 120.925 119.950 0.019 0.000 2.546 308 F HA 0.388 4.937 4.527 0.038 0.000 0.320 308 F C -0.046 175.767 175.800 0.022 0.000 1.076 308 F CA -1.350 56.662 58.000 0.020 0.000 0.928 308 F CB 1.290 40.303 39.000 0.021 0.000 1.189 308 F HN -0.194 nan 8.300 nan 0.000 0.465 309 D N 1.072 121.596 120.400 0.206 0.000 2.414 309 D HA -0.040 4.622 4.640 0.037 0.000 0.242 309 D C 0.956 177.328 176.300 0.122 0.000 1.129 309 D CA 0.387 54.461 54.000 0.124 0.000 0.885 309 D CB 0.694 41.554 40.800 0.099 0.000 1.198 309 D HN 0.659 nan 8.370 nan 0.000 0.437 310 N N 1.523 120.274 118.700 0.085 0.000 2.184 310 N HA -0.243 4.519 4.740 0.037 0.000 0.190 310 N C 1.196 176.745 175.510 0.066 0.000 1.011 310 N CA 1.320 54.412 53.050 0.071 0.000 0.867 310 N CB 0.098 38.616 38.487 0.051 0.000 0.993 310 N HN 0.399 nan 8.380 nan 0.000 0.433 311 N N -0.221 118.516 118.700 0.063 0.000 2.467 311 N HA -0.082 4.680 4.740 0.037 0.000 0.184 311 N C 0.812 176.354 175.510 0.053 0.000 1.106 311 N CA 0.682 53.763 53.050 0.052 0.000 0.892 311 N CB -0.207 38.305 38.487 0.042 0.000 0.969 311 N HN 0.409 nan 8.380 nan 0.000 0.454 312 Q N -0.262 119.579 119.800 0.069 0.000 2.451 312 Q HA 0.235 4.597 4.340 0.037 0.000 0.206 312 Q C -0.208 175.816 176.000 0.041 0.000 0.947 312 Q CA 0.396 56.232 55.803 0.056 0.000 0.937 312 Q CB 0.354 29.143 28.738 0.085 0.000 1.025 312 Q HN 0.464 nan 8.270 nan 0.000 0.511 313 I N 1.722 122.328 120.570 0.060 0.000 2.355 313 I HA 0.264 4.456 4.170 0.037 0.000 0.288 313 I C -0.779 175.392 176.117 0.090 0.000 0.999 313 I CA -0.533 60.808 61.300 0.068 0.000 1.163 313 I CB 1.268 39.307 38.000 0.065 0.000 1.316 313 I HN -0.061 nan 8.210 nan 0.000 0.454 314 I N 5.743 126.396 120.570 0.138 0.000 2.582 314 I HA 0.424 4.616 4.170 0.037 0.000 0.292 314 I C -0.756 175.507 176.117 0.244 0.000 1.066 314 I CA -0.531 60.870 61.300 0.168 0.000 1.053 314 I CB 1.904 40.006 38.000 0.169 0.000 1.241 314 I HN 0.579 nan 8.210 nan 0.000 0.421 315 D N 3.324 123.829 120.400 0.175 0.000 2.450 315 D HA 0.628 5.290 4.640 0.037 0.000 0.238 315 D C -0.999 175.342 176.300 0.069 0.000 1.020 315 D CA -0.524 53.589 54.000 0.188 0.000 1.010 315 D CB 2.767 43.634 40.800 0.111 0.000 1.342 315 D HN 0.370 nan 8.370 nan 0.000 0.530 316 S N -0.016 115.740 115.700 0.095 0.000 2.543 316 S HA 0.319 4.811 4.470 0.037 0.000 0.271 316 S C -1.481 173.132 174.600 0.023 0.000 1.148 316 S CA -0.702 57.475 58.200 -0.038 0.000 0.914 316 S CB 1.387 64.516 63.200 -0.117 0.000 1.096 316 S HN 0.382 nan 8.310 nan 0.000 0.471 317 D N 2.171 122.555 120.400 -0.027 0.000 2.371 317 D HA 0.301 4.963 4.640 0.037 0.000 0.242 317 D C 0.164 176.450 176.300 -0.023 0.000 1.218 317 D CA -0.077 53.910 54.000 -0.023 0.000 0.945 317 D CB 0.326 41.102 40.800 -0.039 0.000 1.137 317 D HN 0.445 nan 8.370 nan 0.000 0.464 318 I N 1.538 122.080 120.570 -0.047 0.000 2.325 318 I HA 0.256 4.448 4.170 0.037 0.000 0.291 318 I C 0.565 176.630 176.117 -0.087 0.000 1.019 318 I CA -0.659 60.594 61.300 -0.078 0.000 1.302 318 I CB 0.217 38.123 38.000 -0.156 0.000 1.401 318 I HN 0.284 nan 8.210 nan 0.000 0.485 319 I N 5.203 125.706 120.570 -0.112 0.000 2.474 319 I HA 0.267 4.459 4.170 0.037 0.000 0.287 319 I C 1.208 177.266 176.117 -0.100 0.000 1.048 319 I CA 0.078 61.289 61.300 -0.148 0.000 1.383 319 I CB 1.506 39.312 38.000 -0.323 0.000 1.412 319 I HN 0.747 nan 8.210 nan 0.000 0.531 320 A N 4.741 127.529 122.820 -0.053 0.000 2.147 320 A HA 0.129 4.471 4.320 0.037 0.000 0.211 320 A C 0.892 178.488 177.584 0.019 0.000 1.160 320 A CA 0.808 52.852 52.037 0.010 0.000 0.781 320 A CB -0.508 18.533 19.000 0.068 0.000 0.842 320 A HN 0.741 nan 8.150 nan 0.000 0.475 321 T N -3.396 111.144 114.554 -0.024 0.000 2.944 321 T HA 0.627 4.999 4.350 0.037 0.000 0.284 321 T C 0.676 175.363 174.700 -0.021 0.000 1.010 321 T CA -0.173 61.921 62.100 -0.009 0.000 1.025 321 T CB 1.605 70.457 68.868 -0.027 0.000 1.079 321 T HN 0.285 nan 8.240 nan 0.000 0.516 322 G N -0.075 108.729 108.800 0.006 0.000 2.630 322 G HA2 0.537 4.519 3.960 0.037 0.000 0.223 322 G HA3 0.537 4.519 3.960 0.037 0.000 0.223 322 G C -0.314 174.590 174.900 0.006 0.000 1.434 322 G CA -1.207 43.895 45.100 0.002 0.000 1.057 322 G HN 0.949 nan 8.290 nan 0.000 0.570 323 I N 0.403 120.968 120.570 -0.010 0.000 2.710 323 I HA 0.113 4.305 4.170 0.037 0.000 0.286 323 I C -0.181 175.941 176.117 0.009 0.000 1.181 323 I CA 0.263 61.571 61.300 0.014 0.000 1.430 323 I CB 0.464 38.449 38.000 -0.026 0.000 1.367 323 I HN 0.388 nan 8.210 nan 0.000 0.577 324 E N 7.622 127.835 120.200 0.022 0.000 2.158 324 E HA 0.349 4.721 4.350 0.037 0.000 0.271 324 E C -0.720 175.882 176.600 0.003 0.000 0.911 324 E CA -0.771 55.632 56.400 0.004 0.000 0.767 324 E CB 2.092 31.788 29.700 -0.007 0.000 1.120 324 E HN 0.548 nan 8.360 nan 0.000 0.405 325 I N 0.792 121.364 120.570 0.002 0.000 2.396 325 I HA 0.413 4.605 4.170 0.037 0.000 0.292 325 I C -0.755 175.364 176.117 0.003 0.000 0.999 325 I CA -0.452 60.854 61.300 0.009 0.000 1.310 325 I CB 0.675 38.684 38.000 0.014 0.000 1.404 325 I HN 0.433 nan 8.210 nan 0.000 0.496 326 I N 6.173 126.748 120.570 0.009 0.000 2.312 326 I HA 0.397 4.589 4.170 0.037 0.000 0.290 326 I C 0.020 176.143 176.117 0.011 0.000 1.008 326 I CA -0.196 61.106 61.300 0.003 0.000 1.226 326 I CB 0.461 38.464 38.000 0.005 0.000 1.371 326 I HN 0.863 nan 8.210 nan 0.000 0.468 1001 M N 3.233 122.589 119.600 -0.408 0.000 2.106 1001 M HA -0.143 4.359 4.480 0.037 0.000 0.259 1001 M C 0.572 176.891 176.300 0.032 0.000 1.068 1001 M CA 2.000 57.188 55.300 -0.186 0.000 1.100 1001 M CB -0.167 32.286 32.600 -0.246 0.000 1.351 1001 M HN 0.746 nan 8.290 nan 0.000 0.404 1002 L N 0.027 121.398 121.223 0.247 0.000 2.275 1002 L HA -0.086 4.276 4.340 0.037 0.000 0.215 1002 L C 1.287 178.254 176.870 0.162 0.000 1.119 1002 L CA 0.288 55.262 54.840 0.224 0.000 0.790 1002 L CB -0.735 41.469 42.059 0.243 0.000 0.919 1002 L HN 0.326 nan 8.230 nan 0.000 0.443 1003 E N 0.000 120.302 120.200 0.170 0.000 2.725 1003 E HA 0.000 4.372 4.350 0.037 0.000 0.291 1003 E CA 0.000 56.474 56.400 0.124 0.000 0.976 1003 E CB 0.000 29.769 29.700 0.115 0.000 0.812 1003 E HN 0.000 nan 8.360 nan 0.000 0.440