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 3nys_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIEFIDLKNQ QARIKDKIDA GIQRVLRHGQ YILGPEVTEL EDRLADFVGA DATA SEQUENCE KYCISCANGT DALQIVQMAL GVGPGDEVIT PGFTYVATAE TVALLGAKPV DATA SEQUENCE YVDIDPRTYN LDPQLLEAAI TPRTKAIIPV SLYGQCADFD AINAIASKYG DATA SEQUENCE IPVIEDAAQS FGASYKGKRS CNLSTVACTS FFPSAPLGCY GDGGAIFTND DATA SEQUENCE DELATAIRQI ARHGQDRRYH HIRVGVNSRL DTLQAAILLP KLEIFEEEIA DATA SEQUENCE LRQKVAAEYD LSLKQVGIGT PFIEVNNISV YAQYTVRMDN RESVQASLKA DATA SEQUENCE AGVPTAVHYP IPLNKQPAVA DEKAKLPVGD KAATQVMSLP MHPYLDTASI DATA SEQUENCE KIICAALTN 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 0.000 176.336 176.300 0.061 0.000 1.140 1 M CA 0.000 55.326 55.300 0.044 0.000 0.988 1 M CB 0.000 32.627 32.600 0.045 0.000 1.302 2 I N 2.650 123.265 120.570 0.075 0.000 2.533 2 I HA 0.060 4.239 4.170 0.015 0.000 0.284 2 I C 0.196 176.393 176.117 0.134 0.000 1.109 2 I CA 0.125 61.488 61.300 0.105 0.000 1.412 2 I CB 0.448 38.509 38.000 0.102 0.000 1.396 2 I HN 0.417 nan 8.210 nan 0.000 0.543 3 E N 5.619 125.912 120.200 0.154 0.000 2.231 3 E HA 0.089 4.448 4.350 0.015 0.000 0.277 3 E C 0.343 177.094 176.600 0.251 0.000 0.999 3 E CA -0.416 56.085 56.400 0.168 0.000 0.827 3 E CB 1.419 31.167 29.700 0.080 0.000 1.101 3 E HN 0.466 nan 8.360 nan 0.000 0.393 4 F N 2.252 122.285 119.950 0.139 0.000 2.060 4 F HA 0.061 4.597 4.527 0.015 0.000 0.295 4 F C 0.757 176.703 175.800 0.243 0.000 1.120 4 F CA 1.181 59.280 58.000 0.164 0.000 1.205 4 F CB 0.383 39.453 39.000 0.116 0.000 0.986 4 F HN 0.326 nan 8.300 nan 0.000 0.470 5 I N 1.063 121.748 120.570 0.192 0.000 2.476 5 I HA 0.144 4.323 4.170 0.015 0.000 0.281 5 I C -1.136 175.002 176.117 0.035 0.000 1.040 5 I CA -0.792 60.584 61.300 0.125 0.000 1.094 5 I CB 1.078 39.175 38.000 0.161 0.000 1.219 5 I HN -0.121 nan 8.210 nan 0.000 0.450 6 D N 6.852 127.092 120.400 -0.266 0.000 2.338 6 D HA 0.185 4.834 4.640 0.015 0.000 0.255 6 D C 0.720 176.934 176.300 -0.144 0.000 1.237 6 D CA 0.251 54.058 54.000 -0.322 0.000 0.883 6 D CB 1.255 41.575 40.800 -0.800 0.000 1.087 6 D HN 0.483 nan 8.370 nan 0.000 0.485 7 L N 3.640 124.840 121.223 -0.039 0.000 2.416 7 L HA 0.051 4.400 4.340 0.015 0.000 0.216 7 L C 2.346 179.221 176.870 0.009 0.000 1.098 7 L CA 0.112 54.965 54.840 0.021 0.000 0.840 7 L CB -0.005 42.077 42.059 0.038 0.000 0.981 7 L HN 0.363 nan 8.230 nan 0.000 0.462 8 K N 0.738 121.116 120.400 -0.036 0.000 2.057 8 K HA -0.213 4.116 4.320 0.015 0.000 0.207 8 K C 1.950 178.521 176.600 -0.047 0.000 1.049 8 K CA 1.297 57.559 56.287 -0.041 0.000 0.931 8 K CB 0.010 32.482 32.500 -0.047 0.000 0.714 8 K HN 0.222 nan 8.250 nan 0.000 0.440 9 N N 1.135 119.795 118.700 -0.066 0.000 2.142 9 N HA -0.208 4.541 4.740 0.015 0.000 0.186 9 N C 1.848 177.240 175.510 -0.197 0.000 1.023 9 N CA 1.252 54.233 53.050 -0.116 0.000 0.852 9 N CB -0.024 38.413 38.487 -0.084 0.000 0.998 9 N HN 0.372 nan 8.380 nan 0.000 0.424 10 Q N 0.706 120.466 119.800 -0.067 0.000 2.061 10 Q HA -0.207 4.142 4.340 0.015 0.000 0.204 10 Q C 2.075 178.068 176.000 -0.011 0.000 0.984 10 Q CA 1.526 57.324 55.803 -0.010 0.000 0.846 10 Q CB -0.149 28.731 28.738 0.236 0.000 0.902 10 Q HN 0.466 nan 8.270 nan 0.000 0.421 11 Q N -0.582 119.241 119.800 0.037 0.000 2.135 11 Q HA -0.180 4.169 4.340 0.015 0.000 0.204 11 Q C 1.838 177.843 176.000 0.009 0.000 0.981 11 Q CA 1.362 57.207 55.803 0.071 0.000 0.856 11 Q CB -0.149 28.649 28.738 0.101 0.000 0.902 11 Q HN 0.491 nan 8.270 nan 0.000 0.425 12 A N 0.816 123.614 122.820 -0.038 0.000 1.969 12 A HA -0.153 4.176 4.320 0.015 0.000 0.218 12 A C 1.966 179.514 177.584 -0.060 0.000 1.169 12 A CA 1.183 53.191 52.037 -0.049 0.000 0.635 12 A CB -0.328 18.632 19.000 -0.066 0.000 0.810 12 A HN 0.359 nan 8.150 nan 0.000 0.445 13 R N -0.331 120.112 120.500 -0.094 0.000 2.115 13 R HA 0.016 4.365 4.340 0.015 0.000 0.230 13 R C 1.175 177.453 176.300 -0.038 0.000 1.111 13 R CA 1.534 57.579 56.100 -0.092 0.000 0.976 13 R CB -0.340 29.862 30.300 -0.163 0.000 0.870 13 R HN 0.783 nan 8.270 nan 0.000 0.445 14 I N -2.737 117.822 120.570 -0.018 0.000 3.658 14 I HA 0.321 4.500 4.170 0.015 0.000 0.328 14 I C 1.142 177.260 176.117 0.003 0.000 1.567 14 I CA -0.393 60.906 61.300 -0.003 0.000 1.078 14 I CB 0.799 38.801 38.000 0.004 0.000 1.267 14 I HN -0.253 nan 8.210 nan 0.000 0.495 15 K N 2.105 122.507 120.400 0.003 0.000 2.057 15 K HA -0.141 4.188 4.320 0.015 0.000 0.207 15 K C 1.374 177.979 176.600 0.009 0.000 1.049 15 K CA 2.014 58.309 56.287 0.014 0.000 0.931 15 K CB -0.155 32.349 32.500 0.007 0.000 0.714 15 K HN 0.348 nan 8.250 nan 0.000 0.440 16 D N 0.399 120.799 120.400 0.001 0.000 2.144 16 D HA -0.120 4.529 4.640 0.015 0.000 0.199 16 D C 1.643 177.941 176.300 -0.003 0.000 0.984 16 D CA 1.116 55.115 54.000 -0.001 0.000 0.834 16 D CB 0.030 40.828 40.800 -0.003 0.000 0.955 16 D HN 0.302 nan 8.370 nan 0.000 0.465 17 K N 0.107 120.504 120.400 -0.005 0.000 2.057 17 K HA -0.003 4.325 4.320 0.015 0.000 0.206 17 K C 2.295 178.884 176.600 -0.019 0.000 1.050 17 K CA 0.550 56.831 56.287 -0.011 0.000 0.935 17 K CB 0.030 32.523 32.500 -0.012 0.000 0.715 17 K HN 0.152 nan 8.250 nan 0.000 0.439 18 I N 1.417 121.978 120.570 -0.016 0.000 2.252 18 I HA -0.268 3.911 4.170 0.015 0.000 0.245 18 I C 1.767 177.881 176.117 -0.004 0.000 1.102 18 I CA 1.156 62.443 61.300 -0.021 0.000 1.385 18 I CB -0.231 37.772 38.000 0.004 0.000 1.064 18 I HN 0.140 nan 8.210 nan 0.000 0.414 19 D N 1.088 121.493 120.400 0.008 0.000 2.117 19 D HA -0.145 4.504 4.640 0.015 0.000 0.197 19 D C 2.265 178.562 176.300 -0.006 0.000 0.987 19 D CA 1.596 55.600 54.000 0.007 0.000 0.829 19 D CB -0.137 40.667 40.800 0.007 0.000 0.961 19 D HN 0.334 nan 8.370 nan 0.000 0.460 20 A N 0.779 123.593 122.820 -0.010 0.000 1.933 20 A HA -0.047 4.282 4.320 0.015 0.000 0.218 20 A C 2.360 179.930 177.584 -0.024 0.000 1.175 20 A CA 2.087 54.116 52.037 -0.015 0.000 0.628 20 A CB -0.971 18.022 19.000 -0.011 0.000 0.814 20 A HN 0.311 nan 8.150 nan 0.000 0.444 21 G N -0.122 108.662 108.800 -0.027 0.000 2.408 21 G HA2 -0.132 3.837 3.960 0.015 0.000 0.217 21 G HA3 -0.132 3.837 3.960 0.015 0.000 0.217 21 G C 1.522 176.396 174.900 -0.043 0.000 1.150 21 G CA 1.022 46.101 45.100 -0.035 0.000 0.776 21 G HN 0.471 nan 8.290 nan 0.000 0.542 22 I N 0.266 120.819 120.570 -0.029 0.000 2.142 22 I HA -0.180 3.999 4.170 0.015 0.000 0.240 22 I C 2.951 179.048 176.117 -0.034 0.000 1.078 22 I CA 0.982 62.270 61.300 -0.018 0.000 1.343 22 I CB -0.144 37.861 38.000 0.008 0.000 1.046 22 I HN 0.112 nan 8.210 nan 0.000 0.405 23 Q N 0.298 120.079 119.800 -0.032 0.000 2.226 23 Q HA -0.213 4.136 4.340 0.015 0.000 0.204 23 Q C 2.185 178.134 176.000 -0.085 0.000 0.975 23 Q CA 1.241 57.020 55.803 -0.040 0.000 0.866 23 Q CB -0.493 28.230 28.738 -0.025 0.000 0.915 23 Q HN 0.499 nan 8.270 nan 0.000 0.440 24 R N 0.316 120.755 120.500 -0.102 0.000 2.092 24 R HA -0.084 4.265 4.340 0.015 0.000 0.231 24 R C 2.089 178.128 176.300 -0.434 0.000 1.119 24 R CA 1.018 57.024 56.100 -0.156 0.000 0.970 24 R CB 0.071 30.327 30.300 -0.073 0.000 0.864 24 R HN 0.057 nan 8.270 nan 0.000 0.440 25 V N 1.166 120.821 119.914 -0.430 0.000 2.358 25 V HA -0.216 3.913 4.120 0.015 0.000 0.246 25 V C 2.175 177.964 176.094 -0.508 0.000 1.047 25 V CA 1.257 63.121 62.300 -0.727 0.000 1.035 25 V CB -0.385 31.298 31.823 -0.234 0.000 0.658 25 V HN 0.251 nan 8.190 nan 0.000 0.452 26 L N -0.354 120.778 121.223 -0.152 0.000 2.187 26 L HA -0.134 4.215 4.340 0.015 0.000 0.213 26 L C 2.454 179.290 176.870 -0.057 0.000 1.100 26 L CA 1.816 56.670 54.840 0.024 0.000 0.765 26 L CB -0.798 41.298 42.059 0.061 0.000 0.904 26 L HN 0.228 nan 8.230 nan 0.000 0.437 27 R N -1.471 118.939 120.500 -0.150 0.000 2.080 27 R HA -0.111 4.238 4.340 0.015 0.000 0.222 27 R C 2.419 178.675 176.300 -0.072 0.000 1.107 27 R CA 1.019 57.067 56.100 -0.087 0.000 0.980 27 R CB -0.078 30.182 30.300 -0.067 0.000 0.879 27 R HN 0.603 nan 8.270 nan 0.000 0.439 28 H N -1.876 117.133 119.070 -0.102 0.000 2.502 28 H HA 0.231 4.796 4.556 0.015 0.000 0.283 28 H C 1.179 176.377 175.328 -0.215 0.000 1.015 28 H CA 0.899 56.870 56.048 -0.129 0.000 1.298 28 H CB -0.298 29.397 29.762 -0.112 0.000 1.411 28 H HN 0.365 nan 8.280 nan 0.000 0.556 29 G N 0.082 108.738 108.800 -0.239 0.000 2.162 29 G HA2 -0.338 3.631 3.960 0.015 0.000 0.260 29 G HA3 -0.338 3.631 3.960 0.015 0.000 0.260 29 G C 0.123 174.668 174.900 -0.591 0.000 0.976 29 G CA 0.352 45.120 45.100 -0.553 0.000 0.655 29 G HN 0.614 nan 8.290 nan 0.000 0.533 30 Q N 0.098 119.814 119.800 -0.138 0.000 2.835 30 Q HA 0.448 4.797 4.340 0.015 0.000 0.235 30 Q C 0.670 176.607 176.000 -0.106 0.000 1.313 30 Q CA -0.671 55.057 55.803 -0.124 0.000 1.053 30 Q CB 0.012 28.639 28.738 -0.185 0.000 1.443 30 Q HN 0.578 nan 8.270 nan 0.000 0.576 31 Y N 0.137 120.498 120.300 0.102 0.000 2.421 31 Y HA -0.075 4.484 4.550 0.015 0.000 0.292 31 Y C 0.754 176.682 175.900 0.048 0.000 1.136 31 Y CA 0.471 58.610 58.100 0.065 0.000 1.255 31 Y CB 0.482 38.966 38.460 0.039 0.000 0.991 31 Y HN 0.386 nan 8.280 nan 0.000 0.552 32 I N 0.676 121.331 120.570 0.143 0.000 2.418 32 I HA 0.142 4.321 4.170 0.015 0.000 0.287 32 I C 0.118 176.260 176.117 0.042 0.000 1.008 32 I CA -1.074 60.281 61.300 0.092 0.000 1.104 32 I CB 1.291 39.345 38.000 0.090 0.000 1.264 32 I HN 0.141 nan 8.210 nan 0.000 0.438 33 L N 4.859 126.100 121.223 0.030 0.000 3.678 33 L HA -0.235 4.114 4.340 0.015 0.000 0.425 33 L C 1.008 177.864 176.870 -0.024 0.000 1.240 33 L CA 0.389 55.230 54.840 0.002 0.000 0.876 33 L CB -1.622 40.435 42.059 -0.002 0.000 1.766 33 L HN 0.867 nan 8.230 nan 0.000 0.917 34 G N -0.041 108.748 108.800 -0.020 0.000 2.651 34 G HA2 0.401 4.370 3.960 0.015 0.000 0.260 34 G HA3 0.401 4.370 3.960 0.015 0.000 0.260 34 G C -1.171 173.677 174.900 -0.087 0.000 1.216 34 G CA -0.312 44.742 45.100 -0.077 0.000 0.913 34 G HN 0.172 nan 8.290 nan 0.000 0.535 35 P HA -0.041 nan 4.420 nan 0.000 0.219 35 P C 1.184 178.459 177.300 -0.041 0.000 1.146 35 P CA 0.996 64.035 63.100 -0.102 0.000 0.808 35 P CB 0.274 31.891 31.700 -0.139 0.000 0.779 36 E N -0.748 119.448 120.200 -0.007 0.000 2.204 36 E HA -0.081 4.278 4.350 0.015 0.000 0.194 36 E C 1.940 178.526 176.600 -0.024 0.000 0.989 36 E CA 0.583 56.981 56.400 -0.003 0.000 0.824 36 E CB -0.967 28.744 29.700 0.018 0.000 0.756 36 E HN 0.059 nan 8.360 nan 0.000 0.477 37 V N 0.365 120.266 119.914 -0.021 0.000 2.307 37 V HA -0.248 3.880 4.120 0.015 0.000 0.245 37 V C 2.126 178.206 176.094 -0.024 0.000 1.045 37 V CA 2.090 64.374 62.300 -0.027 0.000 1.024 37 V CB -0.747 31.066 31.823 -0.016 0.000 0.651 37 V HN 0.312 nan 8.190 nan 0.000 0.449 38 T N -0.481 114.060 114.554 -0.020 0.000 2.684 38 T HA -0.252 4.107 4.350 0.015 0.000 0.267 38 T C 1.901 176.598 174.700 -0.004 0.000 1.036 38 T CA 1.937 64.030 62.100 -0.011 0.000 1.148 38 T CB -0.227 68.631 68.868 -0.017 0.000 0.863 38 T HN 0.629 nan 8.240 nan 0.000 0.436 39 E N 0.275 120.469 120.200 -0.010 0.000 2.058 39 E HA -0.169 4.190 4.350 0.015 0.000 0.194 39 E C 2.218 178.817 176.600 -0.002 0.000 0.997 39 E CA 1.097 57.495 56.400 -0.003 0.000 0.801 39 E CB -0.193 29.502 29.700 -0.008 0.000 0.746 39 E HN 0.308 nan 8.360 nan 0.000 0.450 40 L N 1.400 122.608 121.223 -0.025 0.000 2.056 40 L HA -0.152 4.197 4.340 0.015 0.000 0.207 40 L C 1.993 178.863 176.870 -0.000 0.000 1.078 40 L CA 1.822 56.636 54.840 -0.043 0.000 0.749 40 L CB -0.259 41.733 42.059 -0.112 0.000 0.901 40 L HN 0.118 nan 8.230 nan 0.000 0.433 41 E N -0.468 119.736 120.200 0.005 0.000 2.085 41 E HA -0.247 4.112 4.350 0.015 0.000 0.194 41 E C 1.776 178.431 176.600 0.091 0.000 0.994 41 E CA 1.465 57.888 56.400 0.037 0.000 0.801 41 E CB -0.182 29.525 29.700 0.012 0.000 0.743 41 E HN 0.560 nan 8.360 nan 0.000 0.453 42 D N 0.199 120.641 120.400 0.070 0.000 2.097 42 D HA -0.108 4.541 4.640 0.015 0.000 0.195 42 D C 1.964 178.338 176.300 0.122 0.000 0.989 42 D CA 0.950 55.001 54.000 0.084 0.000 0.827 42 D CB -0.144 40.688 40.800 0.053 0.000 0.966 42 D HN 0.081 nan 8.370 nan 0.000 0.456 43 R N 0.013 120.579 120.500 0.111 0.000 2.115 43 R HA 0.010 4.359 4.340 0.015 0.000 0.230 43 R C 2.490 178.939 176.300 0.249 0.000 1.111 43 R CA 0.479 56.668 56.100 0.149 0.000 0.976 43 R CB -0.199 30.161 30.300 0.101 0.000 0.870 43 R HN 0.224 nan 8.270 nan 0.000 0.445 44 L N -0.072 121.308 121.223 0.262 0.000 2.044 44 L HA -0.104 4.245 4.340 0.015 0.000 0.205 44 L C 2.685 179.915 176.870 0.600 0.000 1.075 44 L CA 1.113 56.230 54.840 0.460 0.000 0.747 44 L CB -0.573 41.758 42.059 0.454 0.000 0.903 44 L HN 0.219 nan 8.230 nan 0.000 0.435 45 A N 0.001 123.120 122.820 0.499 0.000 1.883 45 A HA -0.261 4.068 4.320 0.015 0.000 0.217 45 A C 1.929 179.676 177.584 0.272 0.000 1.186 45 A CA 2.171 54.465 52.037 0.428 0.000 0.624 45 A CB -0.606 18.562 19.000 0.279 0.000 0.822 45 A HN 0.353 nan 8.150 nan 0.000 0.444 46 D N -1.322 119.213 120.400 0.225 0.000 2.144 46 D HA -0.123 4.526 4.640 0.015 0.000 0.199 46 D C 1.591 177.994 176.300 0.172 0.000 0.984 46 D CA 1.131 55.224 54.000 0.155 0.000 0.834 46 D CB -0.416 40.464 40.800 0.133 0.000 0.955 46 D HN 0.482 nan 8.370 nan 0.000 0.465 47 F N 1.068 121.088 119.950 0.116 0.000 2.134 47 F HA -0.204 4.333 4.527 0.017 0.000 0.299 47 F C 2.137 177.925 175.800 -0.020 0.000 1.097 47 F CA 1.066 59.117 58.000 0.086 0.000 1.264 47 F CB -0.097 39.028 39.000 0.207 0.000 1.001 47 F HN -0.204 nan 8.300 nan 0.000 0.479 48 V N 0.089 120.109 119.914 0.177 0.000 2.548 48 V HA 0.021 4.150 4.120 0.015 0.000 0.249 48 V C 2.042 178.085 176.094 -0.085 0.000 1.055 48 V CA 1.438 63.700 62.300 -0.063 0.000 1.065 48 V CB -1.077 30.621 31.823 -0.209 0.000 0.681 48 V HN 0.700 nan 8.190 nan 0.000 0.462 49 G N -0.291 108.501 108.800 -0.014 0.000 2.141 49 G HA2 -0.138 3.831 3.960 0.015 0.000 0.242 49 G HA3 -0.138 3.831 3.960 0.015 0.000 0.242 49 G C 0.186 175.095 174.900 0.014 0.000 0.982 49 G CA 0.262 45.352 45.100 -0.018 0.000 0.662 49 G HN 1.064 nan 8.290 nan 0.000 0.527 50 A N -0.437 122.427 122.820 0.073 0.000 2.293 50 A HA 0.813 5.142 4.320 0.015 0.000 0.302 50 A C 1.162 178.790 177.584 0.073 0.000 1.119 50 A CA 0.724 52.830 52.037 0.115 0.000 0.823 50 A CB 0.884 20.053 19.000 0.281 0.000 1.097 50 A HN 0.382 nan 8.150 nan 0.000 0.491 51 K N -0.273 120.118 120.400 -0.016 0.000 2.148 51 K HA -0.032 4.297 4.320 0.015 0.000 0.204 51 K C -0.848 175.507 176.600 -0.407 0.000 1.050 51 K CA 1.305 57.426 56.287 -0.278 0.000 0.942 51 K CB -0.124 32.093 32.500 -0.472 0.000 0.724 51 K HN 0.677 nan 8.250 nan 0.000 0.446 52 Y N -1.157 119.216 120.300 0.122 0.000 2.442 52 Y HA 0.351 4.908 4.550 0.013 0.000 0.344 52 Y C -0.883 175.062 175.900 0.074 0.000 0.976 52 Y CA -1.276 56.871 58.100 0.079 0.000 1.040 52 Y CB 1.800 40.283 38.460 0.038 0.000 1.228 52 Y HN -0.086 nan 8.280 nan 0.000 0.451 53 C N 5.303 124.689 119.300 0.144 0.000 2.397 53 C HA 0.801 5.270 4.460 0.015 0.000 0.325 53 C C -1.226 173.678 174.990 -0.144 0.000 1.201 53 C CA -0.732 58.184 59.018 -0.170 0.000 1.377 53 C CB -1.098 26.572 27.740 -0.116 0.000 2.038 53 C HN 0.689 nan 8.230 nan 0.000 0.457 54 I N 6.099 126.531 120.570 -0.230 0.000 2.354 54 I HA 0.341 4.520 4.170 0.015 0.000 0.286 54 I C 0.778 176.795 176.117 -0.165 0.000 1.007 54 I CA 0.391 61.608 61.300 -0.139 0.000 1.167 54 I CB 1.622 39.557 38.000 -0.108 0.000 1.320 54 I HN 0.767 nan 8.210 nan 0.000 0.458 55 S N 5.303 120.943 115.700 -0.100 0.000 2.592 55 S HA 0.725 5.203 4.470 0.015 0.000 0.271 55 S C 0.144 174.721 174.600 -0.039 0.000 1.326 55 S CA -0.551 57.618 58.200 -0.052 0.000 1.024 55 S CB 1.208 64.406 63.200 -0.002 0.000 0.921 55 S HN 0.882 nan 8.310 nan 0.000 0.527 56 C N -0.494 118.796 119.300 -0.017 0.000 3.292 56 C HA 0.909 5.378 4.460 0.015 0.000 0.369 56 C C 1.464 176.457 174.990 0.006 0.000 1.664 56 C CA -0.248 58.757 59.018 -0.022 0.000 1.204 56 C CB 0.837 28.547 27.740 -0.049 0.000 1.978 56 C HN 1.049 nan 8.230 nan 0.000 0.435 57 A N 0.761 123.581 122.820 -0.001 0.000 2.021 57 A HA 0.424 4.753 4.320 0.015 0.000 0.216 57 A C 0.538 178.143 177.584 0.036 0.000 1.163 57 A CA 1.570 53.620 52.037 0.021 0.000 0.676 57 A CB -0.842 18.165 19.000 0.011 0.000 0.818 57 A HN 1.466 nan 8.150 nan 0.000 0.453 58 N N -5.289 113.419 118.700 0.013 0.000 3.355 58 N HA 0.357 5.106 4.740 0.015 0.000 0.238 58 N C 0.581 176.075 175.510 -0.027 0.000 1.466 58 N CA -0.016 53.044 53.050 0.016 0.000 0.882 58 N CB 0.167 38.688 38.487 0.057 0.000 1.406 58 N HN -0.050 nan 8.380 nan 0.000 0.500 59 G N -1.079 107.698 108.800 -0.039 0.000 2.443 59 G HA2 -0.136 3.833 3.960 0.015 0.000 0.219 59 G HA3 -0.136 3.833 3.960 0.015 0.000 0.219 59 G C 0.689 175.583 174.900 -0.010 0.000 1.131 59 G CA 1.467 46.537 45.100 -0.051 0.000 0.775 59 G HN 0.607 nan 8.290 nan 0.000 0.547 60 T N 1.025 115.588 114.554 0.015 0.000 2.770 60 T HA -0.048 4.311 4.350 0.015 0.000 0.263 60 T C 1.987 176.688 174.700 0.002 0.000 1.039 60 T CA 1.325 63.439 62.100 0.022 0.000 1.142 60 T CB -0.267 68.626 68.868 0.042 0.000 0.868 60 T HN 0.137 nan 8.240 nan 0.000 0.435 61 D N 1.514 121.913 120.400 -0.002 0.000 2.133 61 D HA -0.058 4.591 4.640 0.015 0.000 0.195 61 D C 2.289 178.576 176.300 -0.022 0.000 0.997 61 D CA 1.282 55.273 54.000 -0.014 0.000 0.840 61 D CB -0.509 40.280 40.800 -0.018 0.000 0.947 61 D HN 0.389 nan 8.370 nan 0.000 0.452 62 A N 0.336 123.140 122.820 -0.027 0.000 1.883 62 A HA -0.151 4.177 4.320 0.015 0.000 0.217 62 A C 2.351 179.925 177.584 -0.017 0.000 1.186 62 A CA 1.088 53.105 52.037 -0.034 0.000 0.624 62 A CB -0.856 18.116 19.000 -0.047 0.000 0.822 62 A HN 0.239 nan 8.150 nan 0.000 0.444 63 L N -0.793 120.426 121.223 -0.007 0.000 2.083 63 L HA -0.237 4.112 4.340 0.015 0.000 0.209 63 L C 2.921 179.788 176.870 -0.005 0.000 1.083 63 L CA 1.769 56.610 54.840 0.002 0.000 0.752 63 L CB -0.417 41.646 42.059 0.007 0.000 0.899 63 L HN 0.623 nan 8.230 nan 0.000 0.433 64 Q N 0.594 120.388 119.800 -0.011 0.000 2.046 64 Q HA -0.215 4.134 4.340 0.015 0.000 0.200 64 Q C 2.341 178.330 176.000 -0.017 0.000 0.975 64 Q CA 1.702 57.496 55.803 -0.015 0.000 0.836 64 Q CB -0.060 28.669 28.738 -0.016 0.000 0.896 64 Q HN 0.520 nan 8.270 nan 0.000 0.428 65 I N 0.245 120.802 120.570 -0.022 0.000 2.226 65 I HA -0.264 3.915 4.170 0.015 0.000 0.245 65 I C 2.321 178.425 176.117 -0.022 0.000 1.100 65 I CA 0.776 62.060 61.300 -0.027 0.000 1.374 65 I CB -0.170 37.807 38.000 -0.037 0.000 1.057 65 I HN 0.083 nan 8.210 nan 0.000 0.413 66 V N 0.323 120.228 119.914 -0.016 0.000 2.343 66 V HA -0.302 3.827 4.120 0.015 0.000 0.247 66 V C 2.403 178.494 176.094 -0.006 0.000 1.051 66 V CA 1.809 64.104 62.300 -0.009 0.000 1.036 66 V CB -0.696 31.130 31.823 0.004 0.000 0.654 66 V HN 0.475 nan 8.190 nan 0.000 0.451 67 Q N -0.927 118.870 119.800 -0.005 0.000 2.124 67 Q HA -0.196 4.153 4.340 0.015 0.000 0.202 67 Q C 2.281 178.276 176.000 -0.009 0.000 0.977 67 Q CA 1.686 57.485 55.803 -0.006 0.000 0.850 67 Q CB -0.240 28.493 28.738 -0.008 0.000 0.901 67 Q HN 0.584 nan 8.270 nan 0.000 0.429 68 M N -0.122 119.470 119.600 -0.012 0.000 2.117 68 M HA -0.166 4.323 4.480 0.015 0.000 0.262 68 M C 2.291 178.584 176.300 -0.012 0.000 1.065 68 M CA 1.519 56.811 55.300 -0.013 0.000 1.114 68 M CB -0.268 32.323 32.600 -0.015 0.000 1.361 68 M HN 0.221 nan 8.290 nan 0.000 0.408 69 A N -0.052 122.759 122.820 -0.015 0.000 2.067 69 A HA -0.033 4.296 4.320 0.015 0.000 0.219 69 A C 1.946 179.524 177.584 -0.011 0.000 1.158 69 A CA 1.085 53.112 52.037 -0.016 0.000 0.661 69 A CB -0.713 18.273 19.000 -0.023 0.000 0.801 69 A HN 0.484 nan 8.150 nan 0.000 0.452 70 L N -1.354 119.865 121.223 -0.006 0.000 2.558 70 L HA 0.197 4.546 4.340 0.015 0.000 0.225 70 L C 1.583 178.451 176.870 -0.003 0.000 1.128 70 L CA 0.513 55.352 54.840 -0.002 0.000 0.868 70 L CB -0.135 41.926 42.059 0.003 0.000 1.006 70 L HN 0.542 nan 8.230 nan 0.000 0.454 71 G N 0.485 109.282 108.800 -0.006 0.000 2.147 71 G HA2 -0.244 3.725 3.960 0.015 0.000 0.244 71 G HA3 -0.244 3.725 3.960 0.015 0.000 0.244 71 G C 0.222 175.118 174.900 -0.007 0.000 1.005 71 G CA 0.025 45.121 45.100 -0.006 0.000 0.713 71 G HN 0.090 nan 8.290 nan 0.000 0.515 72 V N 0.207 120.116 119.914 -0.009 0.000 2.599 72 V HA 0.549 4.678 4.120 0.015 0.000 0.300 72 V C 1.187 177.272 176.094 -0.015 0.000 1.034 72 V CA 1.337 63.630 62.300 -0.013 0.000 1.115 72 V CB 0.990 32.805 31.823 -0.014 0.000 0.934 72 V HN 1.333 nan 8.190 nan 0.000 0.485 73 G N 5.381 114.170 108.800 -0.017 0.000 2.554 73 G HA2 0.534 4.503 3.960 0.015 0.000 0.306 73 G HA3 0.534 4.503 3.960 0.015 0.000 0.306 73 G C -3.416 171.472 174.900 -0.020 0.000 1.320 73 G CA -1.105 43.984 45.100 -0.017 0.000 0.800 73 G HN 0.459 nan 8.290 nan 0.000 0.481 74 P HA 0.282 nan 4.420 nan 0.000 0.264 74 P C 1.027 178.315 177.300 -0.020 0.000 1.183 74 P CA 2.134 65.222 63.100 -0.020 0.000 0.763 74 P CB 0.885 32.575 31.700 -0.017 0.000 0.807 75 G N 1.610 110.396 108.800 -0.024 0.000 2.241 75 G HA2 -0.177 3.792 3.960 0.015 0.000 0.244 75 G HA3 -0.177 3.792 3.960 0.015 0.000 0.244 75 G C -0.069 174.815 174.900 -0.027 0.000 0.998 75 G CA -0.220 44.867 45.100 -0.023 0.000 0.621 75 G HN 0.521 nan 8.290 nan 0.000 0.519 76 D N 1.072 121.454 120.400 -0.029 0.000 2.253 76 D HA 0.587 5.235 4.640 0.015 0.000 0.249 76 D C 0.322 176.594 176.300 -0.046 0.000 1.049 76 D CA -0.030 53.951 54.000 -0.033 0.000 0.929 76 D CB 1.197 41.981 40.800 -0.028 0.000 1.176 76 D HN 0.491 nan 8.370 nan 0.000 0.437 77 E N -0.040 120.129 120.200 -0.053 0.000 2.212 77 E HA 0.536 4.895 4.350 0.015 0.000 0.268 77 E C -1.045 175.515 176.600 -0.068 0.000 0.902 77 E CA -0.910 55.446 56.400 -0.073 0.000 0.779 77 E CB 2.370 32.022 29.700 -0.080 0.000 1.172 77 E HN 0.024 nan 8.360 nan 0.000 0.409 78 V N 4.076 123.941 119.914 -0.082 0.000 2.483 78 V HA 0.345 4.474 4.120 0.015 0.000 0.297 78 V C -0.220 175.826 176.094 -0.081 0.000 1.027 78 V CA -0.651 61.611 62.300 -0.064 0.000 0.855 78 V CB 1.420 33.215 31.823 -0.047 0.000 0.995 78 V HN 0.614 nan 8.190 nan 0.000 0.424 79 I N 4.874 125.408 120.570 -0.059 0.000 2.474 79 I HA 0.509 4.688 4.170 0.015 0.000 0.287 79 I C 0.570 176.680 176.117 -0.011 0.000 1.048 79 I CA 0.387 61.656 61.300 -0.052 0.000 1.383 79 I CB 1.638 39.612 38.000 -0.043 0.000 1.412 79 I HN 0.831 nan 8.210 nan 0.000 0.531 80 T N 4.147 118.717 114.554 0.027 0.000 2.883 80 T HA 0.547 4.906 4.350 0.015 0.000 0.301 80 T C -2.902 171.883 174.700 0.143 0.000 1.158 80 T CA -2.075 60.074 62.100 0.081 0.000 1.007 80 T CB 2.135 71.069 68.868 0.110 0.000 1.186 80 T HN 0.213 nan 8.240 nan 0.000 0.499 81 P HA 0.210 nan 4.420 nan 0.000 0.272 81 P C 1.038 178.407 177.300 0.116 0.000 1.223 81 P CA -0.032 63.133 63.100 0.108 0.000 0.784 81 P CB 0.433 32.180 31.700 0.079 0.000 0.923 82 G N 1.122 109.961 108.800 0.064 0.000 2.421 82 G HA2 -0.150 3.819 3.960 0.015 0.000 0.217 82 G HA3 -0.150 3.819 3.960 0.015 0.000 0.217 82 G C 0.141 174.991 174.900 -0.082 0.000 1.143 82 G CA 0.063 45.057 45.100 -0.177 0.000 0.784 82 G HN 0.521 nan 8.290 nan 0.000 0.541 83 F N 1.888 121.790 119.950 -0.080 0.000 2.334 83 F HA 0.590 5.125 4.527 0.014 0.000 0.365 83 F C 0.087 175.880 175.800 -0.012 0.000 1.124 83 F CA -0.231 57.758 58.000 -0.019 0.000 1.166 83 F CB 1.159 40.196 39.000 0.061 0.000 1.355 83 F HN 0.017 nan 8.300 nan 0.000 0.532 84 T N 3.661 117.951 114.554 -0.441 0.000 2.663 84 T HA 0.154 4.513 4.350 0.015 0.000 0.305 84 T C -1.758 172.414 174.700 -0.880 0.000 1.660 84 T CA -0.523 61.278 62.100 -0.498 0.000 0.976 84 T CB 0.191 68.938 68.868 -0.202 0.000 1.705 84 T HN 0.295 nan 8.240 nan 0.000 0.494 85 Y N 1.358 121.051 120.300 -1.011 0.000 2.457 85 Y HA 0.376 4.934 4.550 0.014 0.000 0.341 85 Y C 1.582 177.215 175.900 -0.446 0.000 1.240 85 Y CA 0.530 58.094 58.100 -0.892 0.000 1.437 85 Y CB 0.805 38.965 38.460 -0.501 0.000 1.328 85 Y HN 0.377 nan 8.280 nan 0.000 0.588 86 V N 5.233 124.490 119.914 -1.094 0.000 2.469 86 V HA -0.290 3.839 4.120 0.015 0.000 0.251 86 V C 1.957 177.763 176.094 -0.481 0.000 1.064 86 V CA 2.373 64.257 62.300 -0.693 0.000 1.066 86 V CB -1.113 30.311 31.823 -0.665 0.000 0.667 86 V HN 1.009 nan 8.190 nan 0.000 0.461 87 A N -0.570 121.941 122.820 -0.515 0.000 1.948 87 A HA -0.260 4.069 4.320 0.015 0.000 0.220 87 A C 2.325 179.862 177.584 -0.078 0.000 1.177 87 A CA 2.720 54.668 52.037 -0.148 0.000 0.636 87 A CB -1.207 17.855 19.000 0.103 0.000 0.815 87 A HN 0.583 nan 8.150 nan 0.000 0.449 88 T N -0.137 114.375 114.554 -0.071 0.000 2.737 88 T HA -0.039 4.320 4.350 0.015 0.000 0.269 88 T C 1.917 176.606 174.700 -0.017 0.000 1.040 88 T CA 1.865 63.948 62.100 -0.028 0.000 1.142 88 T CB -0.252 68.601 68.868 -0.025 0.000 0.861 88 T HN 0.653 nan 8.240 nan 0.000 0.456 89 A N 0.268 123.072 122.820 -0.026 0.000 2.167 89 A HA 0.266 4.594 4.320 0.015 0.000 0.208 89 A C 2.063 179.631 177.584 -0.026 0.000 1.198 89 A CA 0.459 52.501 52.037 0.010 0.000 0.863 89 A CB -0.148 18.931 19.000 0.131 0.000 0.904 89 A HN 0.464 nan 8.150 nan 0.000 0.484 90 E N 0.714 120.875 120.200 -0.064 0.000 2.110 90 E HA -0.195 4.164 4.350 0.015 0.000 0.193 90 E C 2.011 178.583 176.600 -0.046 0.000 0.988 90 E CA 1.914 58.274 56.400 -0.066 0.000 0.804 90 E CB -0.100 29.535 29.700 -0.108 0.000 0.745 90 E HN 0.700 nan 8.360 nan 0.000 0.458 91 T N -1.609 112.920 114.554 -0.041 0.000 2.821 91 T HA -0.101 4.258 4.350 0.015 0.000 0.267 91 T C 2.025 176.708 174.700 -0.027 0.000 1.046 91 T CA 1.213 63.296 62.100 -0.028 0.000 1.139 91 T CB -0.638 68.218 68.868 -0.020 0.000 0.871 91 T HN 0.016 nan 8.240 nan 0.000 0.454 92 V N 2.678 122.575 119.914 -0.029 0.000 2.252 92 V HA -0.186 3.943 4.120 0.015 0.000 0.249 92 V C 3.296 179.368 176.094 -0.036 0.000 1.056 92 V CA 1.999 64.279 62.300 -0.034 0.000 1.022 92 V CB -1.567 30.229 31.823 -0.045 0.000 0.641 92 V HN 0.705 nan 8.190 nan 0.000 0.445 93 A N -0.338 122.459 122.820 -0.037 0.000 1.933 93 A HA -0.187 4.142 4.320 0.015 0.000 0.218 93 A C 2.171 179.738 177.584 -0.029 0.000 1.175 93 A CA 2.063 54.079 52.037 -0.035 0.000 0.628 93 A CB -0.594 18.387 19.000 -0.031 0.000 0.814 93 A HN 0.494 nan 8.150 nan 0.000 0.444 94 L N -0.265 120.942 121.223 -0.027 0.000 2.079 94 L HA -0.069 4.279 4.340 0.015 0.000 0.210 94 L C 1.904 178.761 176.870 -0.020 0.000 1.081 94 L CA 1.705 56.531 54.840 -0.023 0.000 0.752 94 L CB -0.359 41.687 42.059 -0.022 0.000 0.896 94 L HN 0.375 nan 8.230 nan 0.000 0.433 95 L N -0.363 120.848 121.223 -0.021 0.000 2.610 95 L HA 0.182 4.531 4.340 0.015 0.000 0.232 95 L C 1.598 178.456 176.870 -0.021 0.000 1.149 95 L CA 0.579 55.407 54.840 -0.019 0.000 0.872 95 L CB -0.845 41.202 42.059 -0.019 0.000 0.992 95 L HN 0.605 nan 8.230 nan 0.000 0.447 96 G N -0.385 108.401 108.800 -0.023 0.000 2.176 96 G HA2 -0.261 3.708 3.960 0.015 0.000 0.253 96 G HA3 -0.261 3.708 3.960 0.015 0.000 0.253 96 G C 0.394 175.276 174.900 -0.029 0.000 0.979 96 G CA 0.060 45.145 45.100 -0.024 0.000 0.641 96 G HN 0.511 nan 8.290 nan 0.000 0.530 97 A N -0.341 122.459 122.820 -0.034 0.000 2.246 97 A HA 0.764 5.093 4.320 0.015 0.000 0.291 97 A C 0.502 178.052 177.584 -0.057 0.000 1.103 97 A CA 0.446 52.458 52.037 -0.042 0.000 0.844 97 A CB 0.633 19.608 19.000 -0.041 0.000 1.136 97 A HN 0.642 nan 8.150 nan 0.000 0.500 98 K N 0.790 121.146 120.400 -0.073 0.000 2.339 98 K HA 0.455 4.783 4.320 0.015 0.000 0.264 98 K C -2.835 173.674 176.600 -0.152 0.000 0.986 98 K CA -2.008 54.218 56.287 -0.102 0.000 0.866 98 K CB 1.069 33.512 32.500 -0.096 0.000 1.103 98 K HN 0.311 nan 8.250 nan 0.000 0.441 99 P HA 0.029 nan 4.420 nan 0.000 0.271 99 P C -1.142 175.854 177.300 -0.507 0.000 1.216 99 P CA -0.439 62.464 63.100 -0.329 0.000 0.776 99 P CB 0.945 32.423 31.700 -0.370 0.000 0.881 100 V N 4.311 123.947 119.914 -0.464 0.000 2.482 100 V HA 0.269 4.397 4.120 0.015 0.000 0.295 100 V C -0.765 175.135 176.094 -0.324 0.000 1.026 100 V CA -0.576 61.482 62.300 -0.402 0.000 0.856 100 V CB 0.839 32.544 31.823 -0.196 0.000 1.001 100 V HN 0.350 nan 8.190 nan 0.000 0.424 101 Y N 3.528 123.814 120.300 -0.023 0.000 2.308 101 Y HA 0.638 5.197 4.550 0.014 0.000 0.329 101 Y C 0.283 176.175 175.900 -0.014 0.000 1.111 101 Y CA -0.845 57.246 58.100 -0.016 0.000 1.179 101 Y CB 1.461 39.917 38.460 -0.007 0.000 1.201 101 Y HN 0.342 nan 8.280 nan 0.000 0.483 102 V N 3.152 123.166 119.914 0.166 0.000 2.769 102 V HA 0.258 4.387 4.120 0.015 0.000 0.312 102 V C -0.220 175.921 176.094 0.079 0.000 1.061 102 V CA -1.032 61.317 62.300 0.082 0.000 0.931 102 V CB 2.091 33.935 31.823 0.035 0.000 1.010 102 V HN 0.677 nan 8.190 nan 0.000 0.433 103 D N 1.634 122.062 120.400 0.048 0.000 2.377 103 D HA 0.441 5.090 4.640 0.015 0.000 0.245 103 D C -0.110 176.205 176.300 0.025 0.000 1.196 103 D CA -0.090 53.931 54.000 0.036 0.000 0.962 103 D CB 1.148 41.956 40.800 0.012 0.000 1.127 103 D HN 0.515 nan 8.370 nan 0.000 0.471 104 I N -1.741 118.842 120.570 0.021 0.000 2.793 104 I HA 0.399 4.578 4.170 0.015 0.000 0.313 104 I C 0.272 176.364 176.117 -0.040 0.000 0.998 104 I CA -0.969 60.339 61.300 0.012 0.000 1.140 104 I CB 1.182 39.219 38.000 0.062 0.000 1.327 104 I HN 0.080 nan 8.210 nan 0.000 0.491 105 D N 3.922 124.290 120.400 -0.053 0.000 2.389 105 D HA 0.158 4.807 4.640 0.015 0.000 0.247 105 D C -1.726 174.457 176.300 -0.195 0.000 1.128 105 D CA -1.764 52.177 54.000 -0.098 0.000 0.884 105 D CB 1.737 42.498 40.800 -0.066 0.000 1.194 105 D HN 0.381 nan 8.370 nan 0.000 0.441 106 P HA -0.012 nan 4.420 nan 0.000 0.229 106 P C 0.970 177.972 177.300 -0.498 0.000 1.160 106 P CA 0.695 63.605 63.100 -0.317 0.000 0.777 106 P CB 0.626 32.200 31.700 -0.210 0.000 0.814 107 R N -0.278 119.995 120.500 -0.379 0.000 2.087 107 R HA 0.050 4.399 4.340 0.015 0.000 0.216 107 R C 2.290 178.442 176.300 -0.246 0.000 1.114 107 R CA 1.848 57.763 56.100 -0.309 0.000 1.002 107 R CB -0.800 29.319 30.300 -0.300 0.000 0.903 107 R HN 0.238 nan 8.270 nan 0.000 0.445 108 T N -3.284 111.204 114.554 -0.110 0.000 3.065 108 T HA 0.023 4.381 4.350 0.015 0.000 0.252 108 T C 0.267 175.043 174.700 0.126 0.000 1.099 108 T CA 0.074 62.224 62.100 0.083 0.000 1.063 108 T CB -0.063 68.884 68.868 0.132 0.000 0.948 108 T HN 0.367 nan 8.240 nan 0.000 0.506 109 Y N 0.324 120.670 120.300 0.078 0.000 4.798 109 Y HA -0.210 4.348 4.550 0.014 0.000 0.237 109 Y C 0.333 176.267 175.900 0.056 0.000 1.017 109 Y CA 0.276 58.414 58.100 0.063 0.000 2.010 109 Y CB -2.728 35.803 38.460 0.119 0.000 1.582 109 Y HN 0.337 nan 8.280 nan 0.000 0.621 110 N N 0.622 119.386 118.700 0.107 0.000 2.459 110 N HA 0.450 5.199 4.740 0.015 0.000 0.288 110 N C -0.187 175.331 175.510 0.013 0.000 1.186 110 N CA -0.917 52.163 53.050 0.051 0.000 0.917 110 N CB 1.203 39.694 38.487 0.007 0.000 1.219 110 N HN 0.224 nan 8.380 nan 0.000 0.525 111 L N 0.960 122.173 121.223 -0.017 0.000 2.640 111 L HA -0.074 4.275 4.340 0.015 0.000 0.280 111 L C 0.131 176.974 176.870 -0.045 0.000 1.229 111 L CA 0.306 55.130 54.840 -0.026 0.000 0.919 111 L CB 0.227 42.253 42.059 -0.055 0.000 1.168 111 L HN 0.435 nan 8.230 nan 0.000 0.496 112 D N 7.625 128.009 120.400 -0.027 0.000 2.352 112 D HA 0.161 4.810 4.640 0.015 0.000 0.245 112 D C -1.580 174.702 176.300 -0.031 0.000 1.224 112 D CA -2.194 51.788 54.000 -0.030 0.000 0.879 112 D CB 1.359 42.144 40.800 -0.025 0.000 1.057 112 D HN 0.333 nan 8.370 nan 0.000 0.491 113 P HA -0.157 nan 4.420 nan 0.000 0.219 113 P C 0.904 178.197 177.300 -0.011 0.000 1.146 113 P CA 1.016 64.098 63.100 -0.029 0.000 0.808 113 P CB 0.295 31.980 31.700 -0.026 0.000 0.779 114 Q N -0.799 118.995 119.800 -0.009 0.000 2.436 114 Q HA 0.041 4.390 4.340 0.015 0.000 0.209 114 Q C 1.700 177.697 176.000 -0.005 0.000 0.965 114 Q CA 0.674 56.474 55.803 -0.004 0.000 0.910 114 Q CB -0.229 28.505 28.738 -0.007 0.000 0.980 114 Q HN 0.370 nan 8.270 nan 0.000 0.491 115 L N -0.373 120.844 121.223 -0.010 0.000 2.766 115 L HA 0.070 4.419 4.340 0.015 0.000 0.242 115 L C 1.551 178.413 176.870 -0.013 0.000 1.136 115 L CA -0.160 54.674 54.840 -0.009 0.000 0.933 115 L CB 0.187 42.241 42.059 -0.008 0.000 1.241 115 L HN 0.182 nan 8.230 nan 0.000 0.522 116 L N 0.548 121.761 121.223 -0.015 0.000 2.044 116 L HA -0.102 4.247 4.340 0.015 0.000 0.205 116 L C 2.307 179.152 176.870 -0.042 0.000 1.075 116 L CA 1.922 56.747 54.840 -0.026 0.000 0.747 116 L CB -0.286 41.760 42.059 -0.022 0.000 0.903 116 L HN 0.237 nan 8.230 nan 0.000 0.435 117 E N -0.443 119.743 120.200 -0.022 0.000 2.153 117 E HA -0.199 4.160 4.350 0.015 0.000 0.194 117 E C 2.055 178.603 176.600 -0.087 0.000 0.988 117 E CA 1.020 57.394 56.400 -0.043 0.000 0.811 117 E CB -0.162 29.569 29.700 0.053 0.000 0.746 117 E HN 0.604 nan 8.360 nan 0.000 0.466 118 A N 0.731 123.523 122.820 -0.047 0.000 2.019 118 A HA -0.066 4.263 4.320 0.015 0.000 0.219 118 A C 2.233 179.776 177.584 -0.069 0.000 1.164 118 A CA 1.545 53.554 52.037 -0.046 0.000 0.644 118 A CB -0.489 18.497 19.000 -0.023 0.000 0.805 118 A HN 0.386 nan 8.150 nan 0.000 0.449 119 A N -0.782 121.991 122.820 -0.079 0.000 2.218 119 A HA 0.375 4.704 4.320 0.015 0.000 0.209 119 A C 0.822 178.331 177.584 -0.125 0.000 1.168 119 A CA -0.192 51.796 52.037 -0.083 0.000 0.804 119 A CB -0.289 18.673 19.000 -0.062 0.000 0.834 119 A HN 0.441 nan 8.150 nan 0.000 0.482 120 I N 1.858 122.312 120.570 -0.194 0.000 2.556 120 I HA 0.198 4.377 4.170 0.015 0.000 0.284 120 I C 0.871 176.849 176.117 -0.231 0.000 1.114 120 I CA 0.193 61.326 61.300 -0.278 0.000 1.418 120 I CB 1.067 38.737 38.000 -0.549 0.000 1.394 120 I HN 0.348 nan 8.210 nan 0.000 0.552 121 T N 2.715 117.169 114.554 -0.166 0.000 2.864 121 T HA 0.455 4.814 4.350 0.015 0.000 0.289 121 T C -2.336 172.320 174.700 -0.073 0.000 1.082 121 T CA -1.714 60.324 62.100 -0.103 0.000 1.009 121 T CB 1.829 70.652 68.868 -0.074 0.000 1.234 121 T HN 0.217 nan 8.240 nan 0.000 0.526 122 P HA 0.209 nan 4.420 nan 0.000 0.234 122 P C 0.997 178.287 177.300 -0.016 0.000 1.167 122 P CA 0.374 63.468 63.100 -0.010 0.000 0.763 122 P CB 0.055 31.756 31.700 0.001 0.000 0.835 123 R N -1.483 118.998 120.500 -0.032 0.000 2.276 123 R HA 0.110 4.459 4.340 0.015 0.000 0.196 123 R C 0.305 176.583 176.300 -0.038 0.000 0.961 123 R CA 0.304 56.385 56.100 -0.032 0.000 1.024 123 R CB -0.400 29.878 30.300 -0.038 0.000 0.940 123 R HN 0.105 nan 8.270 nan 0.000 0.480 124 T N 1.465 115.989 114.554 -0.049 0.000 2.793 124 T HA 0.009 4.368 4.350 0.015 0.000 0.289 124 T C 0.845 175.530 174.700 -0.026 0.000 0.956 124 T CA 0.413 62.482 62.100 -0.051 0.000 1.177 124 T CB 1.232 70.052 68.868 -0.079 0.000 0.897 124 T HN 0.049 nan 8.240 nan 0.000 0.533 125 K N 1.825 122.212 120.400 -0.022 0.000 2.335 125 K HA 0.527 4.856 4.320 0.015 0.000 0.195 125 K C 0.333 176.934 176.600 0.001 0.000 1.058 125 K CA 0.172 56.455 56.287 -0.008 0.000 0.988 125 K CB 0.645 33.138 32.500 -0.012 0.000 0.880 125 K HN 0.736 nan 8.250 nan 0.000 0.513 126 A N 0.021 122.838 122.820 -0.005 0.000 2.608 126 A HA 0.615 4.944 4.320 0.015 0.000 0.292 126 A C -1.635 175.950 177.584 0.003 0.000 1.066 126 A CA -0.780 51.262 52.037 0.008 0.000 0.676 126 A CB 0.909 19.916 19.000 0.011 0.000 1.277 126 A HN 0.093 nan 8.150 nan 0.000 0.413 127 I N 0.994 121.576 120.570 0.022 0.000 2.465 127 I HA 0.469 4.648 4.170 0.015 0.000 0.291 127 I C -0.830 175.314 176.117 0.045 0.000 1.014 127 I CA -0.288 61.025 61.300 0.021 0.000 1.093 127 I CB 1.944 39.956 38.000 0.021 0.000 1.267 127 I HN 0.492 nan 8.210 nan 0.000 0.431 128 I N 7.566 128.159 120.570 0.038 0.000 2.621 128 I HA 0.298 4.477 4.170 0.015 0.000 0.276 128 I C -2.470 173.678 176.117 0.052 0.000 1.118 128 I CA -1.758 59.578 61.300 0.060 0.000 1.159 128 I CB 0.816 38.842 38.000 0.044 0.000 1.357 128 I HN 0.194 nan 8.210 nan 0.000 0.513 129 P HA 0.147 nan 4.420 nan 0.000 0.275 129 P C -0.328 177.008 177.300 0.061 0.000 1.227 129 P CA -0.119 62.973 63.100 -0.014 0.000 0.781 129 P CB 1.122 32.690 31.700 -0.220 0.000 0.906 130 V N 2.421 122.350 119.914 0.026 0.000 2.532 130 V HA 0.225 4.354 4.120 0.015 0.000 0.295 130 V C 0.522 176.648 176.094 0.052 0.000 1.041 130 V CA -0.239 62.092 62.300 0.053 0.000 0.926 130 V CB 1.536 33.371 31.823 0.020 0.000 0.992 130 V HN 0.428 nan 8.190 nan 0.000 0.457 131 S N 5.020 120.780 115.700 0.099 0.000 3.363 131 S HA 0.338 4.817 4.470 0.015 0.000 0.267 131 S C -0.273 174.359 174.600 0.055 0.000 1.288 131 S CA -0.304 57.956 58.200 0.099 0.000 0.948 131 S CB -0.281 63.014 63.200 0.159 0.000 1.397 131 S HN 0.493 nan 8.310 nan 0.000 0.493 132 L N 3.513 124.734 121.223 -0.004 0.000 2.397 132 L HA 0.273 4.622 4.340 0.015 0.000 0.271 132 L C 0.053 176.894 176.870 -0.049 0.000 1.148 132 L CA 0.555 55.316 54.840 -0.130 0.000 0.825 132 L CB -0.490 41.375 42.059 -0.324 0.000 1.117 132 L HN 0.664 nan 8.230 nan 0.000 0.456 133 Y N 2.739 123.070 120.300 0.053 0.000 4.798 133 Y HA -0.177 4.382 4.550 0.015 0.000 0.237 133 Y C 1.421 177.326 175.900 0.008 0.000 1.017 133 Y CA 1.078 59.189 58.100 0.019 0.000 2.010 133 Y CB -2.101 36.361 38.460 0.002 0.000 1.582 133 Y HN 0.895 nan 8.280 nan 0.000 0.621 134 G N -0.518 108.371 108.800 0.148 0.000 2.179 134 G HA2 -0.263 3.706 3.960 0.015 0.000 0.220 134 G HA3 -0.263 3.706 3.960 0.015 0.000 0.220 134 G C -0.017 174.900 174.900 0.028 0.000 0.990 134 G CA 0.110 45.267 45.100 0.094 0.000 0.646 134 G HN 0.633 nan 8.290 nan 0.000 0.517 135 Q N 0.352 120.170 119.800 0.031 0.000 2.307 135 Q HA 0.568 4.917 4.340 0.015 0.000 0.262 135 Q C 0.524 176.571 176.000 0.077 0.000 0.961 135 Q CA -0.713 55.102 55.803 0.019 0.000 0.882 135 Q CB 0.890 29.629 28.738 0.001 0.000 1.264 135 Q HN 0.353 nan 8.270 nan 0.000 0.446 136 C N 3.344 122.713 119.300 0.115 0.000 2.642 136 C HA 0.354 4.823 4.460 0.015 0.000 0.420 136 C C 1.061 176.118 174.990 0.112 0.000 1.349 136 C CA -0.401 58.723 59.018 0.177 0.000 1.821 136 C CB -0.834 27.047 27.740 0.236 0.000 2.637 136 C HN 0.903 nan 8.230 nan 0.000 0.605 137 A N 2.408 125.230 122.820 0.002 0.000 2.387 137 A HA 0.212 4.541 4.320 0.015 0.000 0.251 137 A C 0.613 177.958 177.584 -0.398 0.000 1.113 137 A CA -0.017 51.859 52.037 -0.269 0.000 0.794 137 A CB 0.119 18.786 19.000 -0.555 0.000 1.069 137 A HN 0.859 nan 8.150 nan 0.000 0.506 138 D N 0.239 120.449 120.400 -0.317 0.000 2.551 138 D HA 0.217 4.866 4.640 0.015 0.000 0.223 138 D C 0.307 176.418 176.300 -0.315 0.000 1.144 138 D CA 0.000 53.928 54.000 -0.120 0.000 1.025 138 D CB -0.748 40.058 40.800 0.010 0.000 1.085 138 D HN 0.357 nan 8.370 nan 0.000 0.506 139 F N 0.733 120.389 119.950 -0.490 0.000 2.234 139 F HA -0.107 4.427 4.527 0.011 0.000 0.299 139 F C 2.058 177.805 175.800 -0.089 0.000 1.087 139 F CA 0.693 58.486 58.000 -0.345 0.000 1.340 139 F CB 0.108 38.814 39.000 -0.489 0.000 1.031 139 F HN 0.235 nan 8.300 nan 0.000 0.500 140 D N 0.006 120.549 120.400 0.238 0.000 2.144 140 D HA -0.121 4.528 4.640 0.015 0.000 0.200 140 D C 2.350 178.731 176.300 0.134 0.000 0.978 140 D CA 1.353 55.495 54.000 0.236 0.000 0.833 140 D CB -0.495 40.477 40.800 0.287 0.000 0.961 140 D HN 0.240 nan 8.370 nan 0.000 0.470 141 A N 0.449 123.331 122.820 0.103 0.000 1.898 141 A HA -0.075 4.254 4.320 0.015 0.000 0.216 141 A C 2.339 179.940 177.584 0.028 0.000 1.181 141 A CA 0.721 52.791 52.037 0.055 0.000 0.620 141 A CB -0.539 18.486 19.000 0.040 0.000 0.819 141 A HN 0.168 nan 8.150 nan 0.000 0.442 142 I N -0.110 120.451 120.570 -0.015 0.000 2.286 142 I HA -0.190 3.989 4.170 0.015 0.000 0.245 142 I C 1.973 178.118 176.117 0.047 0.000 1.104 142 I CA 0.881 62.164 61.300 -0.028 0.000 1.397 142 I CB -0.337 37.569 38.000 -0.157 0.000 1.072 142 I HN 0.253 nan 8.210 nan 0.000 0.417 143 N N 1.178 119.931 118.700 0.089 0.000 2.223 143 N HA -0.112 4.637 4.740 0.015 0.000 0.185 143 N C 1.868 177.431 175.510 0.088 0.000 1.016 143 N CA 1.471 54.588 53.050 0.111 0.000 0.863 143 N CB -0.320 38.247 38.487 0.133 0.000 0.983 143 N HN 0.337 nan 8.380 nan 0.000 0.429 144 A N 0.950 123.816 122.820 0.078 0.000 1.902 144 A HA -0.052 4.277 4.320 0.015 0.000 0.217 144 A C 2.313 179.939 177.584 0.069 0.000 1.181 144 A CA 0.905 52.980 52.037 0.064 0.000 0.623 144 A CB -0.566 18.469 19.000 0.057 0.000 0.818 144 A HN 0.202 nan 8.150 nan 0.000 0.443 145 I N -0.425 120.197 120.570 0.087 0.000 2.233 145 I HA -0.215 3.964 4.170 0.015 0.000 0.243 145 I C 2.982 179.220 176.117 0.201 0.000 1.093 145 I CA 0.946 62.330 61.300 0.139 0.000 1.380 145 I CB -0.335 37.737 38.000 0.121 0.000 1.067 145 I HN 0.336 nan 8.210 nan 0.000 0.413 146 A N -0.130 122.777 122.820 0.144 0.000 1.908 146 A HA -0.274 4.055 4.320 0.015 0.000 0.218 146 A C 2.490 180.157 177.584 0.138 0.000 1.181 146 A CA 2.347 54.471 52.037 0.146 0.000 0.627 146 A CB -0.928 18.134 19.000 0.103 0.000 0.818 146 A HN 0.414 nan 8.150 nan 0.000 0.445 147 S N -0.342 115.414 115.700 0.093 0.000 2.382 147 S HA -0.231 4.248 4.470 0.015 0.000 0.228 147 S C 2.090 176.700 174.600 0.018 0.000 1.027 147 S CA 1.969 60.203 58.200 0.055 0.000 0.991 147 S CB -0.364 62.861 63.200 0.042 0.000 0.823 147 S HN 0.644 nan 8.310 nan 0.000 0.469 148 K N -0.871 119.522 120.400 -0.012 0.000 2.152 148 K HA -0.125 4.204 4.320 0.015 0.000 0.206 148 K C 0.792 177.192 176.600 -0.334 0.000 1.048 148 K CA 1.613 57.790 56.287 -0.183 0.000 0.933 148 K CB -0.213 32.146 32.500 -0.236 0.000 0.721 148 K HN 0.591 nan 8.250 nan 0.000 0.447 149 Y N -0.688 119.619 120.300 0.012 0.000 2.531 149 Y HA 0.281 4.840 4.550 0.016 0.000 0.249 149 Y C 0.971 176.877 175.900 0.010 0.000 1.168 149 Y CA 0.024 58.129 58.100 0.009 0.000 1.226 149 Y CB 1.212 39.676 38.460 0.006 0.000 1.177 149 Y HN 0.237 nan 8.280 nan 0.000 0.527 150 G N 1.536 110.402 108.800 0.110 0.000 2.249 150 G HA2 -0.310 3.659 3.960 0.015 0.000 0.273 150 G HA3 -0.310 3.659 3.960 0.015 0.000 0.273 150 G C -0.124 174.824 174.900 0.081 0.000 1.036 150 G CA 0.143 45.288 45.100 0.075 0.000 0.824 150 G HN 0.378 nan 8.290 nan 0.000 0.504 151 I N 1.924 122.554 120.570 0.099 0.000 2.336 151 I HA 0.317 4.496 4.170 0.015 0.000 0.292 151 I C -1.481 174.675 176.117 0.065 0.000 0.991 151 I CA -2.495 58.850 61.300 0.075 0.000 1.227 151 I CB 1.631 39.675 38.000 0.073 0.000 1.366 151 I HN -0.061 nan 8.210 nan 0.000 0.466 152 P HA 0.115 nan 4.420 nan 0.000 0.271 152 P C -0.787 176.550 177.300 0.062 0.000 1.218 152 P CA -0.141 62.990 63.100 0.053 0.000 0.780 152 P CB 1.269 32.993 31.700 0.040 0.000 0.901 153 V N 4.441 124.402 119.914 0.078 0.000 2.409 153 V HA 0.332 4.461 4.120 0.015 0.000 0.291 153 V C 0.454 176.613 176.094 0.107 0.000 1.020 153 V CA -0.534 61.834 62.300 0.113 0.000 0.848 153 V CB 1.253 33.179 31.823 0.171 0.000 0.990 153 V HN 0.382 nan 8.190 nan 0.000 0.430 154 I N 4.088 124.723 120.570 0.108 0.000 2.330 154 I HA 0.348 4.527 4.170 0.015 0.000 0.289 154 I C 0.470 176.670 176.117 0.139 0.000 1.001 154 I CA -0.271 61.084 61.300 0.091 0.000 1.193 154 I CB 1.346 39.386 38.000 0.066 0.000 1.345 154 I HN 0.675 nan 8.210 nan 0.000 0.461 155 E N 5.850 126.115 120.200 0.108 0.000 2.257 155 E HA -0.023 4.336 4.350 0.015 0.000 0.278 155 E C -0.609 176.071 176.600 0.133 0.000 1.049 155 E CA -0.496 56.008 56.400 0.174 0.000 0.876 155 E CB 0.759 30.399 29.700 -0.100 0.000 1.035 155 E HN 0.422 nan 8.360 nan 0.000 0.419 156 D N 4.048 124.537 120.400 0.148 0.000 2.453 156 D HA 0.155 4.804 4.640 0.015 0.000 0.223 156 D C -0.372 175.991 176.300 0.106 0.000 1.183 156 D CA -0.196 53.864 54.000 0.099 0.000 0.933 156 D CB 0.636 41.479 40.800 0.072 0.000 1.038 156 D HN 0.453 nan 8.370 nan 0.000 0.513 157 A N 3.348 126.230 122.820 0.103 0.000 2.640 157 A HA 0.470 4.799 4.320 0.015 0.000 0.282 157 A C 1.826 179.470 177.584 0.101 0.000 1.357 157 A CA 0.318 52.423 52.037 0.114 0.000 0.946 157 A CB -0.184 18.890 19.000 0.124 0.000 1.065 157 A HN 0.556 nan 8.150 nan 0.000 0.541 158 A N 0.040 122.893 122.820 0.055 0.000 1.948 158 A HA -0.233 4.096 4.320 0.015 0.000 0.220 158 A C 1.878 179.488 177.584 0.044 0.000 1.177 158 A CA 1.873 53.917 52.037 0.012 0.000 0.636 158 A CB -0.256 18.731 19.000 -0.021 0.000 0.815 158 A HN 0.643 nan 8.150 nan 0.000 0.449 159 Q N -1.003 118.842 119.800 0.075 0.000 2.247 159 Q HA 0.106 4.455 4.340 0.015 0.000 0.211 159 Q C 1.014 177.109 176.000 0.158 0.000 0.861 159 Q CA 0.588 56.454 55.803 0.106 0.000 0.949 159 Q CB 0.431 29.224 28.738 0.092 0.000 1.115 159 Q HN 0.723 nan 8.270 nan 0.000 0.507 160 S N -1.082 114.721 115.700 0.171 0.000 2.819 160 S HA 0.187 4.666 4.470 0.015 0.000 0.249 160 S C -0.083 174.645 174.600 0.214 0.000 1.030 160 S CA -0.663 57.642 58.200 0.174 0.000 1.052 160 S CB -0.126 63.148 63.200 0.124 0.000 1.017 160 S HN 0.228 nan 8.310 nan 0.000 0.576 161 F N 3.306 123.349 119.950 0.155 0.000 2.602 161 F HA 0.451 4.987 4.527 0.016 0.000 0.385 161 F C 1.497 177.549 175.800 0.421 0.000 1.063 161 F CA 1.680 59.799 58.000 0.198 0.000 1.233 161 F CB 0.108 39.191 39.000 0.138 0.000 1.067 161 F HN 0.447 nan 8.300 nan 0.000 0.564 162 G N 3.267 111.945 108.800 -0.202 0.000 2.234 162 G HA2 -0.135 3.834 3.960 0.015 0.000 0.235 162 G HA3 -0.135 3.834 3.960 0.015 0.000 0.235 162 G C 0.285 175.197 174.900 0.021 0.000 0.997 162 G CA -0.083 45.116 45.100 0.165 0.000 0.623 162 G HN 1.232 nan 8.290 nan 0.000 0.514 163 A N -0.029 122.802 122.820 0.017 0.000 2.346 163 A HA 0.759 5.088 4.320 0.015 0.000 0.252 163 A C 0.614 178.181 177.584 -0.029 0.000 1.089 163 A CA 1.105 53.143 52.037 0.001 0.000 0.797 163 A CB 0.585 19.607 19.000 0.035 0.000 1.047 163 A HN 1.139 nan 8.150 nan 0.000 0.494 164 S N -0.865 114.828 115.700 -0.012 0.000 2.526 164 S HA 0.552 5.031 4.470 0.015 0.000 0.293 164 S C -1.535 173.114 174.600 0.082 0.000 1.092 164 S CA -0.194 58.003 58.200 -0.004 0.000 0.980 164 S CB 1.229 64.397 63.200 -0.053 0.000 1.048 164 S HN 0.597 nan 8.310 nan 0.000 0.483 165 Y N 2.808 123.086 120.300 -0.035 0.000 2.363 165 Y HA 0.356 4.909 4.550 0.006 0.000 0.325 165 Y C -0.026 175.869 175.900 -0.009 0.000 0.984 165 Y CA -0.846 57.256 58.100 0.003 0.000 1.248 165 Y CB 0.363 38.857 38.460 0.057 0.000 1.116 165 Y HN 0.817 nan 8.280 nan 0.000 0.470 166 K N 4.668 124.839 120.400 -0.383 0.000 3.156 166 K HA -0.257 4.072 4.320 0.015 0.000 0.266 166 K C 0.989 177.511 176.600 -0.131 0.000 0.966 166 K CA 0.994 57.100 56.287 -0.302 0.000 0.719 166 K CB -1.710 30.525 32.500 -0.442 0.000 1.333 166 K HN 1.321 nan 8.250 nan 0.000 0.468 167 G N -0.531 108.212 108.800 -0.095 0.000 2.205 167 G HA2 -0.365 3.604 3.960 0.015 0.000 0.261 167 G HA3 -0.365 3.604 3.960 0.015 0.000 0.261 167 G C 0.074 174.938 174.900 -0.060 0.000 0.980 167 G CA 0.952 46.009 45.100 -0.073 0.000 0.632 167 G HN 0.388 nan 8.290 nan 0.000 0.533 168 K N 0.050 120.436 120.400 -0.024 0.000 2.139 168 K HA 0.674 5.003 4.320 0.015 0.000 0.243 168 K C 0.234 176.807 176.600 -0.044 0.000 0.983 168 K CA -1.069 55.201 56.287 -0.029 0.000 0.890 168 K CB 0.797 33.305 32.500 0.014 0.000 1.090 168 K HN 0.011 nan 8.250 nan 0.000 0.445 169 R N 0.620 121.055 120.500 -0.108 0.000 2.457 169 R HA 0.178 4.527 4.340 0.015 0.000 0.284 169 R C 0.001 176.214 176.300 -0.146 0.000 1.024 169 R CA -0.604 55.406 56.100 -0.149 0.000 1.025 169 R CB 1.328 31.479 30.300 -0.249 0.000 1.063 169 R HN 0.638 nan 8.270 nan 0.000 0.493 170 S N 0.126 115.748 115.700 -0.129 0.000 2.561 170 S HA -0.074 4.405 4.470 0.015 0.000 0.294 170 S C 0.533 174.997 174.600 -0.227 0.000 1.294 170 S CA 0.565 58.676 58.200 -0.149 0.000 1.055 170 S CB -0.061 63.095 63.200 -0.073 0.000 0.819 170 S HN 0.726 nan 8.310 nan 0.000 0.503 171 C N 2.678 121.846 119.300 -0.220 0.000 5.444 171 C HA -0.105 4.364 4.460 0.015 0.000 0.217 171 C C 0.757 175.642 174.990 -0.176 0.000 1.175 171 C CA 0.556 59.448 59.018 -0.210 0.000 1.219 171 C CB -2.627 24.846 27.740 -0.446 0.000 1.997 171 C HN 0.947 nan 8.230 nan 0.000 0.644 172 N N 0.087 118.674 118.700 -0.189 0.000 2.497 172 N HA 0.499 5.247 4.740 0.015 0.000 0.284 172 N C 0.389 175.810 175.510 -0.149 0.000 1.459 172 N CA -0.099 52.878 53.050 -0.122 0.000 0.899 172 N CB 0.091 38.521 38.487 -0.095 0.000 1.316 172 N HN 0.606 nan 8.380 nan 0.000 0.500 173 L N -1.285 119.769 121.223 -0.281 0.000 2.966 173 L HA 0.395 4.744 4.340 0.015 0.000 0.262 173 L C 0.143 176.793 176.870 -0.367 0.000 1.165 173 L CA -0.074 54.542 54.840 -0.374 0.000 0.978 173 L CB 0.187 41.800 42.059 -0.743 0.000 1.337 173 L HN 0.184 nan 8.230 nan 0.000 0.563 174 S N -3.430 112.106 115.700 -0.272 0.000 2.727 174 S HA 0.262 4.741 4.470 0.015 0.000 0.278 174 S C 0.578 175.152 174.600 -0.043 0.000 1.186 174 S CA -0.094 58.023 58.200 -0.139 0.000 0.836 174 S CB 1.237 64.334 63.200 -0.172 0.000 1.186 174 S HN -0.085 nan 8.310 nan 0.000 0.499 175 T N 0.430 114.991 114.554 0.011 0.000 2.653 175 T HA 0.025 4.384 4.350 0.015 0.000 0.268 175 T C 0.817 175.540 174.700 0.040 0.000 1.035 175 T CA 2.038 64.158 62.100 0.033 0.000 1.154 175 T CB -0.452 68.442 68.868 0.043 0.000 0.862 175 T HN 1.124 nan 8.240 nan 0.000 0.441 176 V N -1.148 118.787 119.914 0.035 0.000 3.242 176 V HA 0.746 4.875 4.120 0.015 0.000 0.298 176 V C -2.075 174.053 176.094 0.057 0.000 1.352 176 V CA -0.505 61.832 62.300 0.062 0.000 1.052 176 V CB 2.014 33.870 31.823 0.056 0.000 1.101 176 V HN 0.480 nan 8.190 nan 0.000 0.446 177 A N 2.539 125.429 122.820 0.117 0.000 2.539 177 A HA 0.886 5.215 4.320 0.015 0.000 0.296 177 A C -1.139 176.561 177.584 0.192 0.000 1.073 177 A CA -0.363 51.752 52.037 0.130 0.000 0.700 177 A CB 1.768 20.834 19.000 0.111 0.000 1.296 177 A HN 1.208 nan 8.150 nan 0.000 0.405 178 C N 0.438 119.826 119.300 0.146 0.000 2.498 178 C HA 0.948 5.417 4.460 0.015 0.000 0.316 178 C C 0.572 175.626 174.990 0.106 0.000 1.209 178 C CA -0.328 58.754 59.018 0.107 0.000 1.518 178 C CB 1.308 29.076 27.740 0.047 0.000 2.147 178 C HN 1.014 nan 8.230 nan 0.000 0.483 179 T N 0.503 115.085 114.554 0.047 0.000 2.838 179 T HA 0.729 5.087 4.350 0.015 0.000 0.292 179 T C -1.031 173.481 174.700 -0.313 0.000 1.113 179 T CA -0.193 61.868 62.100 -0.064 0.000 1.008 179 T CB 1.808 70.703 68.868 0.046 0.000 1.259 179 T HN 0.769 nan 8.240 nan 0.000 0.520 180 S N 0.389 115.867 115.700 -0.371 0.000 2.513 180 S HA 0.671 5.149 4.470 0.015 0.000 0.299 180 S C -1.066 173.228 174.600 -0.510 0.000 1.087 180 S CA -0.600 57.388 58.200 -0.354 0.000 1.012 180 S CB 0.538 63.675 63.200 -0.104 0.000 1.044 180 S HN 0.514 nan 8.310 nan 0.000 0.485 181 F N 3.344 123.298 119.950 0.007 0.000 2.772 181 F HA 0.389 4.925 4.527 0.014 0.000 0.302 181 F C 0.268 176.090 175.800 0.036 0.000 1.136 181 F CA -1.481 56.496 58.000 -0.037 0.000 1.322 181 F CB -0.456 38.473 39.000 -0.117 0.000 0.967 181 F HN 0.594 nan 8.300 nan 0.000 0.513 182 F N 3.406 123.386 119.950 0.050 0.000 2.646 182 F HA 0.041 4.577 4.527 0.014 0.000 0.363 182 F C -1.325 174.524 175.800 0.081 0.000 1.143 182 F CA -1.315 56.715 58.000 0.050 0.000 1.356 182 F CB 0.748 39.744 39.000 -0.006 0.000 1.055 182 F HN -0.088 nan 8.300 nan 0.000 0.606 183 P HA -0.161 nan 4.420 nan 0.000 0.220 183 P C 1.049 178.341 177.300 -0.013 0.000 1.148 183 P CA 2.112 65.092 63.100 -0.199 0.000 0.803 183 P CB -0.005 31.530 31.700 -0.275 0.000 0.782 184 S N -2.170 113.572 115.700 0.071 0.000 2.575 184 S HA 0.350 4.829 4.470 0.015 0.000 0.215 184 S C 1.004 175.744 174.600 0.234 0.000 0.966 184 S CA -0.306 58.018 58.200 0.206 0.000 0.911 184 S CB -0.766 62.607 63.200 0.287 0.000 0.780 184 S HN 0.067 nan 8.310 nan 0.000 0.514 185 A N 2.737 125.704 122.820 0.245 0.000 2.448 185 A HA 0.455 4.784 4.320 0.015 0.000 0.239 185 A C -0.989 176.700 177.584 0.176 0.000 1.080 185 A CA -1.147 51.009 52.037 0.199 0.000 0.779 185 A CB -0.235 18.874 19.000 0.181 0.000 1.026 185 A HN 0.241 nan 8.150 nan 0.000 0.499 186 P HA -0.076 nan 4.420 nan 0.000 0.215 186 P C 0.197 177.565 177.300 0.113 0.000 1.153 186 P CA 0.834 64.106 63.100 0.288 0.000 0.853 186 P CB 0.092 32.064 31.700 0.454 0.000 0.788 187 L N -0.433 120.688 121.223 -0.170 0.000 2.265 187 L HA 0.675 5.024 4.340 0.015 0.000 0.289 187 L C -0.019 176.808 176.870 -0.072 0.000 1.033 187 L CA -0.277 54.301 54.840 -0.436 0.000 0.814 187 L CB 0.658 42.191 42.059 -0.875 0.000 1.203 187 L HN -0.118 nan 8.230 nan 0.000 0.423 188 G N 3.609 112.363 108.800 -0.077 0.000 2.667 188 G HA2 0.564 4.532 3.960 0.015 0.000 0.298 188 G HA3 0.564 4.532 3.960 0.015 0.000 0.298 188 G C -0.655 174.194 174.900 -0.085 0.000 1.377 188 G CA -0.224 44.892 45.100 0.027 0.000 0.964 188 G HN 0.990 nan 8.290 nan 0.000 0.493 189 C N -0.254 119.017 119.300 -0.048 0.000 2.589 189 C HA 0.756 5.225 4.460 0.015 0.000 0.409 189 C C -0.077 174.929 174.990 0.028 0.000 1.851 189 C CA -1.009 57.918 59.018 -0.152 0.000 1.823 189 C CB 0.401 28.063 27.740 -0.130 0.000 1.985 189 C HN 0.581 nan 8.230 nan 0.000 0.472 190 Y N 1.247 121.498 120.300 -0.083 0.000 2.764 190 Y HA 0.599 5.159 4.550 0.015 0.000 0.350 190 Y C 0.965 176.816 175.900 -0.082 0.000 0.982 190 Y CA 0.036 58.083 58.100 -0.088 0.000 1.431 190 Y CB 0.042 38.462 38.460 -0.068 0.000 1.326 190 Y HN 1.228 nan 8.280 nan 0.000 0.550 191 G N -1.141 107.690 108.800 0.052 0.000 2.325 191 G HA2 0.084 4.053 3.960 0.015 0.000 0.295 191 G HA3 0.084 4.053 3.960 0.015 0.000 0.295 191 G C -1.735 173.175 174.900 0.016 0.000 1.274 191 G CA -0.948 44.163 45.100 0.018 0.000 0.857 191 G HN -0.102 nan 8.290 nan 0.000 0.499 192 D N 0.228 120.665 120.400 0.060 0.000 2.255 192 D HA 0.586 5.235 4.640 0.015 0.000 0.249 192 D C 0.393 176.760 176.300 0.111 0.000 1.078 192 D CA 1.000 55.068 54.000 0.113 0.000 0.896 192 D CB 1.596 42.469 40.800 0.122 0.000 1.194 192 D HN 0.876 nan 8.370 nan 0.000 0.429 193 G N -0.562 108.326 108.800 0.145 0.000 2.601 193 G HA2 0.625 4.594 3.960 0.015 0.000 0.291 193 G HA3 0.625 4.594 3.960 0.015 0.000 0.291 193 G C -0.985 173.980 174.900 0.108 0.000 1.456 193 G CA -0.396 44.814 45.100 0.183 0.000 0.804 193 G HN 0.622 nan 8.290 nan 0.000 0.499 194 G N -1.653 107.182 108.800 0.057 0.000 2.550 194 G HA2 1.001 4.970 3.960 0.015 0.000 0.293 194 G HA3 1.001 4.970 3.960 0.015 0.000 0.293 194 G C -1.169 173.607 174.900 -0.207 0.000 1.402 194 G CA 0.348 45.269 45.100 -0.298 0.000 0.784 194 G HN 2.063 nan 8.290 nan 0.000 0.482 195 A N -0.946 121.692 122.820 -0.304 0.000 2.610 195 A HA 0.825 5.154 4.320 0.015 0.000 0.291 195 A C -1.596 175.838 177.584 -0.249 0.000 1.086 195 A CA -0.547 51.350 52.037 -0.233 0.000 0.677 195 A CB 1.136 20.012 19.000 -0.206 0.000 1.278 195 A HN 0.933 nan 8.150 nan 0.000 0.414 196 I N 0.244 120.590 120.570 -0.373 0.000 2.608 196 I HA 0.637 4.816 4.170 0.015 0.000 0.295 196 I C -1.399 174.441 176.117 -0.461 0.000 1.049 196 I CA -0.375 60.784 61.300 -0.235 0.000 1.063 196 I CB 2.007 39.929 38.000 -0.129 0.000 1.248 196 I HN 0.565 nan 8.210 nan 0.000 0.424 197 F N 2.468 122.466 119.950 0.079 0.000 2.563 197 F HA 0.725 5.261 4.527 0.014 0.000 0.316 197 F C 0.190 176.048 175.800 0.096 0.000 1.076 197 F CA -0.616 57.453 58.000 0.115 0.000 0.921 197 F CB 2.413 41.492 39.000 0.132 0.000 1.209 197 F HN 0.264 nan 8.300 nan 0.000 0.462 198 T N 0.503 115.243 114.554 0.310 0.000 2.830 198 T HA 0.270 4.629 4.350 0.015 0.000 0.322 198 T C -0.447 174.436 174.700 0.305 0.000 1.501 198 T CA -0.640 61.603 62.100 0.238 0.000 1.036 198 T CB 1.222 70.180 68.868 0.149 0.000 1.379 198 T HN 0.568 nan 8.240 nan 0.000 0.493 199 N N 1.470 120.301 118.700 0.218 0.000 2.236 199 N HA 0.105 4.854 4.740 0.015 0.000 0.196 199 N C -0.351 175.318 175.510 0.266 0.000 1.114 199 N CA 0.002 53.182 53.050 0.216 0.000 0.859 199 N CB 0.426 38.978 38.487 0.108 0.000 0.982 199 N HN 0.624 nan 8.380 nan 0.000 0.493 200 D N 1.298 121.825 120.400 0.212 0.000 2.316 200 D HA 0.031 4.680 4.640 0.015 0.000 0.245 200 D C 0.143 176.496 176.300 0.088 0.000 1.171 200 D CA -0.260 53.818 54.000 0.130 0.000 0.856 200 D CB 1.237 42.075 40.800 0.064 0.000 1.090 200 D HN -0.048 nan 8.370 nan 0.000 0.476 201 D N 3.482 123.959 120.400 0.128 0.000 2.104 201 D HA -0.187 4.462 4.640 0.015 0.000 0.194 201 D C 1.442 177.661 176.300 -0.135 0.000 0.994 201 D CA 1.295 55.304 54.000 0.016 0.000 0.830 201 D CB 0.260 41.126 40.800 0.109 0.000 0.959 201 D HN 0.650 nan 8.370 nan 0.000 0.452 202 E N -0.066 120.101 120.200 -0.055 0.000 2.072 202 E HA -0.136 4.223 4.350 0.015 0.000 0.191 202 E C 2.148 178.696 176.600 -0.087 0.000 0.985 202 E CA 0.255 56.619 56.400 -0.061 0.000 0.801 202 E CB -0.079 29.608 29.700 -0.023 0.000 0.750 202 E HN 0.082 nan 8.360 nan 0.000 0.452 203 L N 1.017 122.195 121.223 -0.075 0.000 2.056 203 L HA -0.104 4.245 4.340 0.015 0.000 0.207 203 L C 2.227 179.017 176.870 -0.133 0.000 1.078 203 L CA 1.805 56.601 54.840 -0.072 0.000 0.749 203 L CB -0.612 41.428 42.059 -0.032 0.000 0.901 203 L HN 0.024 nan 8.230 nan 0.000 0.433 204 A N -1.596 121.076 122.820 -0.248 0.000 1.883 204 A HA -0.254 4.075 4.320 0.015 0.000 0.217 204 A C 2.295 179.690 177.584 -0.314 0.000 1.186 204 A CA 2.496 54.292 52.037 -0.401 0.000 0.624 204 A CB -1.267 17.076 19.000 -1.094 0.000 0.822 204 A HN 0.493 nan 8.150 nan 0.000 0.444 205 T N 0.153 114.538 114.554 -0.282 0.000 2.684 205 T HA -0.050 4.309 4.350 0.015 0.000 0.267 205 T C 2.220 176.856 174.700 -0.107 0.000 1.036 205 T CA 1.771 63.771 62.100 -0.167 0.000 1.148 205 T CB -0.477 68.319 68.868 -0.120 0.000 0.863 205 T HN 0.626 nan 8.240 nan 0.000 0.436 206 A N 0.910 123.676 122.820 -0.091 0.000 1.902 206 A HA -0.007 4.322 4.320 0.015 0.000 0.217 206 A C 2.281 179.831 177.584 -0.058 0.000 1.181 206 A CA 1.202 53.203 52.037 -0.059 0.000 0.623 206 A CB -0.756 18.217 19.000 -0.045 0.000 0.818 206 A HN 0.524 nan 8.150 nan 0.000 0.443 207 I N -1.062 119.464 120.570 -0.074 0.000 2.179 207 I HA -0.256 3.923 4.170 0.015 0.000 0.242 207 I C 2.714 178.791 176.117 -0.067 0.000 1.088 207 I CA 1.763 63.023 61.300 -0.067 0.000 1.357 207 I CB -0.276 37.679 38.000 -0.075 0.000 1.051 207 I HN 0.347 nan 8.210 nan 0.000 0.409 208 R N 0.691 121.144 120.500 -0.080 0.000 2.092 208 R HA -0.191 4.158 4.340 0.015 0.000 0.231 208 R C 2.294 178.568 176.300 -0.044 0.000 1.119 208 R CA 1.396 57.458 56.100 -0.063 0.000 0.970 208 R CB -0.052 30.207 30.300 -0.068 0.000 0.864 208 R HN 0.426 nan 8.270 nan 0.000 0.440 209 Q N 0.159 119.935 119.800 -0.040 0.000 2.020 209 Q HA -0.180 4.169 4.340 0.015 0.000 0.202 209 Q C 2.192 178.187 176.000 -0.008 0.000 0.982 209 Q CA 1.981 57.773 55.803 -0.018 0.000 0.838 209 Q CB -0.159 28.570 28.738 -0.016 0.000 0.899 209 Q HN 0.387 nan 8.270 nan 0.000 0.423 210 I N 0.630 121.188 120.570 -0.020 0.000 2.226 210 I HA -0.260 3.918 4.170 0.015 0.000 0.245 210 I C 2.207 178.299 176.117 -0.042 0.000 1.100 210 I CA 0.943 62.232 61.300 -0.019 0.000 1.374 210 I CB -0.303 37.681 38.000 -0.026 0.000 1.057 210 I HN 0.169 nan 8.210 nan 0.000 0.413 211 A N 0.127 122.915 122.820 -0.053 0.000 2.216 211 A HA -0.044 4.284 4.320 0.015 0.000 0.214 211 A C 1.328 178.854 177.584 -0.096 0.000 1.160 211 A CA 0.990 52.982 52.037 -0.076 0.000 0.725 211 A CB -0.199 18.762 19.000 -0.065 0.000 0.784 211 A HN 0.255 nan 8.150 nan 0.000 0.472 212 R N -0.330 120.135 120.500 -0.058 0.000 2.881 212 R HA 0.180 4.529 4.340 0.015 0.000 0.331 212 R C -0.773 175.596 176.300 0.116 0.000 1.207 212 R CA -0.539 55.555 56.100 -0.010 0.000 1.265 212 R CB -0.602 29.710 30.300 0.020 0.000 1.351 212 R HN 0.546 nan 8.270 nan 0.000 0.613 213 H N 0.213 119.329 119.070 0.076 0.000 2.741 213 H HA -0.197 4.368 4.556 0.015 0.000 0.305 213 H C 0.992 176.441 175.328 0.202 0.000 1.169 213 H CA 1.240 57.360 56.048 0.119 0.000 1.144 213 H CB -1.233 28.619 29.762 0.151 0.000 1.397 213 H HN 0.795 nan 8.280 nan 0.000 0.409 214 G N 0.543 109.444 108.800 0.168 0.000 2.179 214 G HA2 -0.349 3.620 3.960 0.015 0.000 0.257 214 G HA3 -0.349 3.620 3.960 0.015 0.000 0.257 214 G C 0.285 175.231 174.900 0.077 0.000 1.010 214 G CA 0.965 46.134 45.100 0.114 0.000 0.736 214 G HN 0.866 nan 8.290 nan 0.000 0.513 215 Q N -0.168 119.664 119.800 0.053 0.000 2.261 215 Q HA 0.561 4.910 4.340 0.015 0.000 0.252 215 Q C 0.838 176.812 176.000 -0.043 0.000 0.915 215 Q CA -0.027 55.720 55.803 -0.093 0.000 0.915 215 Q CB 1.133 29.770 28.738 -0.169 0.000 1.204 215 Q HN 0.279 nan 8.270 nan 0.000 0.421 216 D N 3.357 123.745 120.400 -0.019 0.000 2.389 216 D HA 0.077 4.726 4.640 0.015 0.000 0.206 216 D C 0.014 176.324 176.300 0.017 0.000 1.055 216 D CA 0.151 54.163 54.000 0.021 0.000 0.856 216 D CB 0.348 41.187 40.800 0.065 0.000 0.957 216 D HN 0.723 nan 8.370 nan 0.000 0.509 217 R N -1.573 118.931 120.500 0.006 0.000 2.752 217 R HA 0.372 4.721 4.340 0.015 0.000 0.277 217 R C -0.842 175.411 176.300 -0.078 0.000 1.024 217 R CA -1.025 55.056 56.100 -0.032 0.000 0.866 217 R CB 0.982 31.267 30.300 -0.025 0.000 1.278 217 R HN -0.183 nan 8.270 nan 0.000 0.473 218 R N 0.827 121.242 120.500 -0.141 0.000 2.537 218 R HA -0.042 4.307 4.340 0.015 0.000 0.281 218 R C -0.517 175.654 176.300 -0.215 0.000 0.988 218 R CA 1.300 57.210 56.100 -0.317 0.000 1.077 218 R CB -0.101 29.890 30.300 -0.516 0.000 0.932 218 R HN 0.821 nan 8.270 nan 0.000 0.409 219 Y N -1.329 118.951 120.300 -0.035 0.000 4.894 219 Y HA -0.350 4.209 4.550 0.015 0.000 0.270 219 Y C 0.124 176.009 175.900 -0.025 0.000 0.930 219 Y CA 1.144 59.254 58.100 0.017 0.000 1.814 219 Y CB -1.380 37.109 38.460 0.049 0.000 1.235 219 Y HN 0.701 nan 8.280 nan 0.000 0.480 220 H N 1.578 120.520 119.070 -0.213 0.000 2.762 220 H HA 0.313 4.878 4.556 0.014 0.000 0.310 220 H C -0.747 174.372 175.328 -0.349 0.000 1.004 220 H CA -0.500 55.452 56.048 -0.160 0.000 1.267 220 H CB 0.518 30.250 29.762 -0.050 0.000 1.437 220 H HN 0.208 nan 8.280 nan 0.000 0.498 221 H N 7.603 126.542 119.070 -0.218 0.000 2.685 221 H HA 0.091 4.656 4.556 0.015 0.000 0.286 221 H C 1.447 176.631 175.328 -0.241 0.000 1.102 221 H CA -0.204 55.754 56.048 -0.149 0.000 1.254 221 H CB 1.252 30.977 29.762 -0.061 0.000 1.397 221 H HN 0.699 nan 8.280 nan 0.000 0.473 222 I N 0.416 120.894 120.570 -0.154 0.000 3.645 222 I HA 0.184 4.363 4.170 0.015 0.000 0.300 222 I C 0.638 176.729 176.117 -0.042 0.000 1.260 222 I CA 0.088 61.304 61.300 -0.140 0.000 1.365 222 I CB 0.318 38.264 38.000 -0.090 0.000 1.077 222 I HN 0.215 nan 8.210 nan 0.000 0.439 223 R N 0.265 120.763 120.500 -0.004 0.000 2.817 223 R HA 0.617 4.966 4.340 0.015 0.000 0.268 223 R C -1.257 175.062 176.300 0.032 0.000 1.027 223 R CA -0.870 55.236 56.100 0.009 0.000 0.928 223 R CB 1.484 31.786 30.300 0.004 0.000 1.228 223 R HN -0.119 nan 8.270 nan 0.000 0.469 224 V N 1.315 121.242 119.914 0.021 0.000 2.585 224 V HA 0.370 4.499 4.120 0.015 0.000 0.296 224 V C 0.743 176.856 176.094 0.032 0.000 1.035 224 V CA 1.190 63.506 62.300 0.026 0.000 1.084 224 V CB 0.715 32.545 31.823 0.011 0.000 0.953 224 V HN 0.928 nan 8.190 nan 0.000 0.483 225 G N 3.417 112.248 108.800 0.052 0.000 3.166 225 G HA2 0.833 4.802 3.960 0.015 0.000 0.267 225 G HA3 0.833 4.802 3.960 0.015 0.000 0.267 225 G C -0.841 174.059 174.900 -0.001 0.000 1.256 225 G CA 0.065 45.181 45.100 0.028 0.000 0.859 225 G HN 1.139 nan 8.290 nan 0.000 0.590 226 V N -2.624 117.232 119.914 -0.097 0.000 3.181 226 V HA 0.749 4.878 4.120 0.015 0.000 0.308 226 V C -1.231 174.578 176.094 -0.475 0.000 1.214 226 V CA -1.313 60.883 62.300 -0.173 0.000 1.053 226 V CB 1.960 33.723 31.823 -0.100 0.000 1.069 226 V HN 0.659 nan 8.190 nan 0.000 0.441 227 N N 1.642 120.079 118.700 -0.439 0.000 2.500 227 N HA 0.465 5.214 4.740 0.015 0.000 0.236 227 N C -0.841 174.570 175.510 -0.166 0.000 1.022 227 N CA 0.367 53.172 53.050 -0.409 0.000 0.935 227 N CB 1.003 39.380 38.487 -0.182 0.000 1.147 227 N HN 0.918 nan 8.380 nan 0.000 0.512 228 S N 3.999 119.614 115.700 -0.141 0.000 2.383 228 S HA 0.454 4.933 4.470 0.015 0.000 0.196 228 S C -0.839 173.733 174.600 -0.048 0.000 1.364 228 S CA -0.714 57.444 58.200 -0.071 0.000 1.212 228 S CB -0.018 63.144 63.200 -0.065 0.000 1.171 228 S HN 0.540 nan 8.310 nan 0.000 0.456 229 R N 1.658 122.143 120.500 -0.024 0.000 2.711 229 R HA 0.533 4.882 4.340 0.015 0.000 0.284 229 R C -1.105 175.204 176.300 0.015 0.000 0.968 229 R CA -0.994 55.102 56.100 -0.006 0.000 0.924 229 R CB 1.644 31.948 30.300 0.006 0.000 1.162 229 R HN 0.451 nan 8.270 nan 0.000 0.465 230 L N 2.479 123.714 121.223 0.021 0.000 2.281 230 L HA 0.190 4.539 4.340 0.015 0.000 0.285 230 L C -0.646 176.240 176.870 0.027 0.000 1.074 230 L CA -0.061 54.800 54.840 0.035 0.000 0.817 230 L CB 0.614 42.700 42.059 0.044 0.000 1.168 230 L HN 0.446 nan 8.230 nan 0.000 0.434 231 D N 3.169 123.590 120.400 0.034 0.000 2.443 231 D HA 0.031 4.680 4.640 0.015 0.000 0.239 231 D C 1.244 177.568 176.300 0.041 0.000 1.136 231 D CA 0.217 54.245 54.000 0.048 0.000 0.879 231 D CB 1.230 42.061 40.800 0.053 0.000 1.195 231 D HN 0.676 nan 8.370 nan 0.000 0.443 232 T N 1.696 116.291 114.554 0.068 0.000 2.737 232 T HA -0.171 4.188 4.350 0.015 0.000 0.269 232 T C 2.061 176.789 174.700 0.047 0.000 1.040 232 T CA 0.830 62.967 62.100 0.063 0.000 1.142 232 T CB -0.109 68.823 68.868 0.107 0.000 0.861 232 T HN 0.326 nan 8.240 nan 0.000 0.456 233 L N 0.577 121.843 121.223 0.071 0.000 2.083 233 L HA -0.124 4.225 4.340 0.015 0.000 0.209 233 L C 2.996 179.859 176.870 -0.011 0.000 1.083 233 L CA 1.091 55.958 54.840 0.044 0.000 0.752 233 L CB -0.395 41.706 42.059 0.071 0.000 0.899 233 L HN 0.221 nan 8.230 nan 0.000 0.433 234 Q N -0.585 119.204 119.800 -0.018 0.000 2.172 234 Q HA -0.097 4.252 4.340 0.015 0.000 0.200 234 Q C 2.364 178.281 176.000 -0.137 0.000 0.964 234 Q CA 1.445 57.205 55.803 -0.071 0.000 0.855 234 Q CB -0.346 28.370 28.738 -0.038 0.000 0.918 234 Q HN 0.506 nan 8.270 nan 0.000 0.444 235 A N 1.243 124.001 122.820 -0.103 0.000 1.902 235 A HA -0.097 4.232 4.320 0.015 0.000 0.217 235 A C 2.328 179.832 177.584 -0.134 0.000 1.181 235 A CA 1.908 53.863 52.037 -0.137 0.000 0.623 235 A CB -0.631 18.320 19.000 -0.082 0.000 0.818 235 A HN 0.355 nan 8.150 nan 0.000 0.443 236 A N -0.363 122.404 122.820 -0.088 0.000 1.930 236 A HA -0.028 4.300 4.320 0.015 0.000 0.217 236 A C 2.087 179.596 177.584 -0.125 0.000 1.175 236 A CA 1.461 53.450 52.037 -0.080 0.000 0.627 236 A CB -0.526 18.447 19.000 -0.045 0.000 0.815 236 A HN 0.498 nan 8.150 nan 0.000 0.443 237 I N -0.663 119.806 120.570 -0.169 0.000 2.353 237 I HA -0.186 3.993 4.170 0.015 0.000 0.248 237 I C 2.234 178.163 176.117 -0.314 0.000 1.119 237 I CA 0.794 61.935 61.300 -0.265 0.000 1.417 237 I CB -0.173 37.609 38.000 -0.363 0.000 1.078 237 I HN 0.263 nan 8.210 nan 0.000 0.421 238 L N 0.014 121.046 121.223 -0.319 0.000 2.141 238 L HA -0.191 4.158 4.340 0.015 0.000 0.209 238 L C 2.449 179.153 176.870 -0.277 0.000 1.094 238 L CA 1.055 55.670 54.840 -0.375 0.000 0.763 238 L CB -0.363 41.381 42.059 -0.526 0.000 0.908 238 L HN 0.248 nan 8.230 nan 0.000 0.437 239 L N 0.067 121.170 121.223 -0.200 0.000 2.012 239 L HA -0.168 4.181 4.340 0.015 0.000 0.210 239 L C -0.233 176.581 176.870 -0.093 0.000 1.073 239 L CA 1.564 56.326 54.840 -0.130 0.000 0.748 239 L CB -1.691 40.318 42.059 -0.085 0.000 0.891 239 L HN 0.262 nan 8.230 nan 0.000 0.431 240 P HA -0.101 nan 4.420 nan 0.000 0.227 240 P C 1.144 178.420 177.300 -0.040 0.000 1.161 240 P CA 1.170 64.240 63.100 -0.049 0.000 0.788 240 P CB 0.080 31.751 31.700 -0.047 0.000 0.822 241 K N -0.315 120.028 120.400 -0.094 0.000 2.097 241 K HA -0.091 4.238 4.320 0.015 0.000 0.205 241 K C 2.087 178.662 176.600 -0.040 0.000 1.050 241 K CA 0.812 57.055 56.287 -0.072 0.000 0.938 241 K CB -0.707 31.686 32.500 -0.178 0.000 0.718 241 K HN 0.040 nan 8.250 nan 0.000 0.442 242 L N 1.756 122.918 121.223 -0.102 0.000 2.141 242 L HA -0.139 4.210 4.340 0.015 0.000 0.209 242 L C 2.156 179.082 176.870 0.094 0.000 1.094 242 L CA 1.705 56.514 54.840 -0.052 0.000 0.763 242 L CB -0.270 41.710 42.059 -0.131 0.000 0.908 242 L HN 0.172 nan 8.230 nan 0.000 0.437 243 E N 0.043 120.283 120.200 0.065 0.000 2.153 243 E HA -0.215 4.144 4.350 0.015 0.000 0.194 243 E C 1.920 178.600 176.600 0.133 0.000 0.988 243 E CA 1.666 58.124 56.400 0.097 0.000 0.811 243 E CB -0.229 29.505 29.700 0.056 0.000 0.746 243 E HN 0.770 nan 8.360 nan 0.000 0.466 244 I N -2.288 118.371 120.570 0.147 0.000 3.875 244 I HA 0.151 4.330 4.170 0.015 0.000 0.329 244 I C 1.692 177.956 176.117 0.246 0.000 1.295 244 I CA -0.285 61.121 61.300 0.177 0.000 1.129 244 I CB -0.215 37.891 38.000 0.176 0.000 1.008 244 I HN 0.004 nan 8.210 nan 0.000 0.413 245 F N 2.508 122.511 119.950 0.088 0.000 2.146 245 F HA -0.189 4.347 4.527 0.014 0.000 0.298 245 F C 2.492 178.378 175.800 0.144 0.000 1.096 245 F CA 1.593 59.650 58.000 0.094 0.000 1.275 245 F CB 0.345 39.367 39.000 0.036 0.000 1.008 245 F HN 0.137 nan 8.300 nan 0.000 0.480 246 E N 0.967 121.232 120.200 0.109 0.000 2.077 246 E HA -0.288 4.071 4.350 0.015 0.000 0.193 246 E C 2.049 178.621 176.600 -0.047 0.000 0.989 246 E CA 1.759 58.149 56.400 -0.017 0.000 0.800 246 E CB -0.398 29.358 29.700 0.093 0.000 0.746 246 E HN 0.599 nan 8.360 nan 0.000 0.452 247 E N 0.243 120.459 120.200 0.028 0.000 2.097 247 E HA -0.283 4.076 4.350 0.015 0.000 0.196 247 E C 1.839 178.431 176.600 -0.013 0.000 1.000 247 E CA 1.566 57.982 56.400 0.026 0.000 0.804 247 E CB -0.093 29.652 29.700 0.076 0.000 0.740 247 E HN 0.401 nan 8.360 nan 0.000 0.454 248 E N 0.171 120.365 120.200 -0.010 0.000 2.110 248 E HA -0.168 4.191 4.350 0.015 0.000 0.193 248 E C 2.234 178.765 176.600 -0.114 0.000 0.988 248 E CA 1.085 57.444 56.400 -0.069 0.000 0.804 248 E CB -0.088 29.646 29.700 0.056 0.000 0.745 248 E HN 0.426 nan 8.360 nan 0.000 0.458 249 I N 1.163 121.607 120.570 -0.210 0.000 2.179 249 I HA -0.286 3.893 4.170 0.015 0.000 0.242 249 I C 2.589 178.658 176.117 -0.081 0.000 1.088 249 I CA 1.044 62.231 61.300 -0.188 0.000 1.357 249 I CB -0.376 37.440 38.000 -0.307 0.000 1.051 249 I HN 0.082 nan 8.210 nan 0.000 0.409 250 A N 1.010 123.783 122.820 -0.078 0.000 1.902 250 A HA -0.148 4.181 4.320 0.015 0.000 0.217 250 A C 2.302 179.860 177.584 -0.044 0.000 1.181 250 A CA 1.373 53.383 52.037 -0.045 0.000 0.623 250 A CB -0.853 18.126 19.000 -0.035 0.000 0.818 250 A HN 0.373 nan 8.150 nan 0.000 0.443 251 L N -1.066 120.119 121.223 -0.063 0.000 2.042 251 L HA -0.210 4.139 4.340 0.015 0.000 0.210 251 L C 2.809 179.621 176.870 -0.096 0.000 1.076 251 L CA 1.590 56.379 54.840 -0.085 0.000 0.749 251 L CB -0.448 41.530 42.059 -0.136 0.000 0.893 251 L HN 0.332 nan 8.230 nan 0.000 0.432 252 R N -0.583 119.871 120.500 -0.076 0.000 2.127 252 R HA -0.168 4.181 4.340 0.015 0.000 0.238 252 R C 2.379 178.638 176.300 -0.069 0.000 1.134 252 R CA 0.983 57.052 56.100 -0.052 0.000 0.975 252 R CB -0.204 30.134 30.300 0.062 0.000 0.865 252 R HN 0.392 nan 8.270 nan 0.000 0.447 253 Q N 0.787 120.583 119.800 -0.007 0.000 2.084 253 Q HA -0.133 4.216 4.340 0.015 0.000 0.202 253 Q C 1.778 177.745 176.000 -0.055 0.000 0.978 253 Q CA 1.480 57.291 55.803 0.013 0.000 0.844 253 Q CB -0.090 28.673 28.738 0.043 0.000 0.898 253 Q HN 0.363 nan 8.270 nan 0.000 0.426 254 K N 0.042 120.402 120.400 -0.067 0.000 2.057 254 K HA -0.047 4.282 4.320 0.015 0.000 0.206 254 K C 2.244 178.767 176.600 -0.128 0.000 1.050 254 K CA 1.037 57.276 56.287 -0.080 0.000 0.935 254 K CB -0.081 32.378 32.500 -0.067 0.000 0.715 254 K HN -0.036 nan 8.250 nan 0.000 0.439 255 V N 1.645 121.459 119.914 -0.167 0.000 2.255 255 V HA -0.302 3.827 4.120 0.015 0.000 0.247 255 V C 2.402 178.355 176.094 -0.236 0.000 1.051 255 V CA 2.196 64.356 62.300 -0.234 0.000 1.018 255 V CB -0.780 30.899 31.823 -0.240 0.000 0.641 255 V HN 0.379 nan 8.190 nan 0.000 0.445 256 A N -0.051 122.603 122.820 -0.277 0.000 1.902 256 A HA -0.147 4.182 4.320 0.015 0.000 0.217 256 A C 2.439 179.990 177.584 -0.055 0.000 1.181 256 A CA 2.223 54.092 52.037 -0.281 0.000 0.623 256 A CB -0.911 17.565 19.000 -0.874 0.000 0.818 256 A HN 0.614 nan 8.150 nan 0.000 0.443 257 A N -0.486 122.298 122.820 -0.059 0.000 1.940 257 A HA -0.202 4.127 4.320 0.015 0.000 0.219 257 A C 1.976 179.546 177.584 -0.024 0.000 1.176 257 A CA 2.291 54.325 52.037 -0.005 0.000 0.631 257 A CB -0.455 18.537 19.000 -0.013 0.000 0.814 257 A HN 0.539 nan 8.150 nan 0.000 0.446 258 E N -1.106 119.036 120.200 -0.096 0.000 2.072 258 E HA -0.138 4.221 4.350 0.015 0.000 0.191 258 E C 1.671 178.188 176.600 -0.139 0.000 0.985 258 E CA 1.282 57.598 56.400 -0.140 0.000 0.801 258 E CB -0.477 29.091 29.700 -0.220 0.000 0.750 258 E HN 0.651 nan 8.360 nan 0.000 0.452 259 Y N 1.128 121.284 120.300 -0.240 0.000 2.181 259 Y HA -0.186 4.373 4.550 0.015 0.000 0.288 259 Y C 2.067 177.928 175.900 -0.066 0.000 1.146 259 Y CA 1.740 59.673 58.100 -0.278 0.000 1.164 259 Y CB -0.386 37.603 38.460 -0.784 0.000 0.982 259 Y HN 0.128 nan 8.280 nan 0.000 0.515 260 D N -0.430 120.091 120.400 0.202 0.000 2.104 260 D HA -0.174 4.475 4.640 0.015 0.000 0.194 260 D C 2.238 178.615 176.300 0.128 0.000 0.994 260 D CA 1.075 55.205 54.000 0.216 0.000 0.830 260 D CB -0.640 40.270 40.800 0.183 0.000 0.959 260 D HN 0.228 nan 8.370 nan 0.000 0.452 261 L N 0.809 122.076 121.223 0.074 0.000 1.989 261 L HA -0.157 4.192 4.340 0.015 0.000 0.211 261 L C 2.201 179.097 176.870 0.044 0.000 1.071 261 L CA 1.725 56.592 54.840 0.046 0.000 0.749 261 L CB -0.744 41.324 42.059 0.015 0.000 0.890 261 L HN -0.124 nan 8.230 nan 0.000 0.431 262 S N -0.475 115.246 115.700 0.035 0.000 2.368 262 S HA -0.139 4.340 4.470 0.015 0.000 0.225 262 S C 1.942 176.579 174.600 0.063 0.000 1.030 262 S CA 1.697 59.917 58.200 0.032 0.000 0.999 262 S CB -0.461 62.742 63.200 0.006 0.000 0.844 262 S HN 0.448 nan 8.310 nan 0.000 0.459 263 L N 0.920 122.205 121.223 0.103 0.000 2.109 263 L HA -0.055 4.294 4.340 0.015 0.000 0.207 263 L C 2.364 179.289 176.870 0.092 0.000 1.086 263 L CA 1.110 56.018 54.840 0.114 0.000 0.760 263 L CB -0.425 41.736 42.059 0.171 0.000 0.910 263 L HN 0.236 nan 8.230 nan 0.000 0.437 264 K N -0.371 120.084 120.400 0.092 0.000 2.147 264 K HA -0.187 4.142 4.320 0.015 0.000 0.205 264 K C 2.129 178.761 176.600 0.053 0.000 1.049 264 K CA 0.969 57.300 56.287 0.073 0.000 0.936 264 K CB -0.043 32.501 32.500 0.073 0.000 0.722 264 K HN 0.225 nan 8.250 nan 0.000 0.446 265 Q N -0.004 119.824 119.800 0.047 0.000 2.226 265 Q HA -0.092 4.257 4.340 0.015 0.000 0.204 265 Q C 1.896 177.916 176.000 0.033 0.000 0.975 265 Q CA 1.203 57.027 55.803 0.034 0.000 0.866 265 Q CB -0.156 28.598 28.738 0.027 0.000 0.915 265 Q HN 0.383 nan 8.270 nan 0.000 0.440 266 V N -4.507 115.430 119.914 0.039 0.000 3.376 266 V HA 0.581 4.710 4.120 0.015 0.000 0.313 266 V C 1.052 177.168 176.094 0.037 0.000 1.393 266 V CA 0.531 62.852 62.300 0.036 0.000 1.125 266 V CB 0.044 31.889 31.823 0.037 0.000 1.037 266 V HN 0.284 nan 8.190 nan 0.000 0.440 267 G N 0.983 109.808 108.800 0.041 0.000 2.157 267 G HA2 -0.240 3.729 3.960 0.015 0.000 0.248 267 G HA3 -0.240 3.729 3.960 0.015 0.000 0.248 267 G C -0.035 174.892 174.900 0.045 0.000 0.979 267 G CA 0.317 45.441 45.100 0.039 0.000 0.650 267 G HN 0.608 nan 8.290 nan 0.000 0.529 268 I N 1.823 122.427 120.570 0.057 0.000 2.395 268 I HA 0.467 4.646 4.170 0.015 0.000 0.289 268 I C 1.427 177.590 176.117 0.077 0.000 1.023 268 I CA -0.111 61.228 61.300 0.065 0.000 1.350 268 I CB 1.265 39.311 38.000 0.076 0.000 1.409 268 I HN 0.137 nan 8.210 nan 0.000 0.507 269 G N 4.074 112.915 108.800 0.068 0.000 2.398 269 G HA2 0.377 4.346 3.960 0.015 0.000 0.246 269 G HA3 0.377 4.346 3.960 0.015 0.000 0.246 269 G C 0.032 174.985 174.900 0.088 0.000 1.289 269 G CA -0.231 44.912 45.100 0.072 0.000 0.869 269 G HN 0.653 nan 8.290 nan 0.000 0.543 270 T N 0.412 115.027 114.554 0.101 0.000 2.940 270 T HA 0.663 5.022 4.350 0.015 0.000 0.288 270 T C -2.718 172.015 174.700 0.054 0.000 1.033 270 T CA -1.886 60.267 62.100 0.089 0.000 1.033 270 T CB 2.060 71.035 68.868 0.178 0.000 1.079 270 T HN 0.270 nan 8.240 nan 0.000 0.496 271 P HA 0.196 nan 4.420 nan 0.000 0.267 271 P C -0.923 176.457 177.300 0.134 0.000 1.209 271 P CA -0.348 62.768 63.100 0.027 0.000 0.763 271 P CB -0.118 31.505 31.700 -0.129 0.000 0.816 272 F N 5.052 125.025 119.950 0.039 0.000 2.438 272 F HA 0.285 4.820 4.527 0.014 0.000 0.356 272 F C -0.228 175.590 175.800 0.029 0.000 1.099 272 F CA -0.387 57.629 58.000 0.027 0.000 1.185 272 F CB 0.361 39.354 39.000 -0.011 0.000 1.115 272 F HN 0.119 nan 8.300 nan 0.000 0.526 273 I N 5.480 125.600 120.570 -0.750 0.000 2.355 273 I HA 0.184 4.363 4.170 0.015 0.000 0.288 273 I C 0.009 175.545 176.117 -0.968 0.000 0.999 273 I CA -0.817 60.120 61.300 -0.605 0.000 1.163 273 I CB 0.809 38.633 38.000 -0.293 0.000 1.316 273 I HN 0.575 nan 8.210 nan 0.000 0.454 274 E N 4.919 124.691 120.200 -0.713 0.000 2.437 274 E HA 0.058 4.417 4.350 0.015 0.000 0.263 274 E C -0.419 176.041 176.600 -0.233 0.000 1.030 274 E CA -0.015 56.144 56.400 -0.402 0.000 0.934 274 E CB 0.748 30.433 29.700 -0.025 0.000 0.943 274 E HN 0.325 nan 8.360 nan 0.000 0.444 275 V N 5.527 125.379 119.914 -0.104 0.000 2.681 275 V HA -0.131 3.998 4.120 0.015 0.000 0.306 275 V C 1.030 177.063 176.094 -0.100 0.000 1.077 275 V CA 1.448 63.706 62.300 -0.071 0.000 1.224 275 V CB -0.299 31.516 31.823 -0.013 0.000 0.879 275 V HN 0.963 nan 8.190 nan 0.000 0.494 276 N N 2.387 121.025 118.700 -0.103 0.000 2.800 276 N HA -0.166 4.583 4.740 0.015 0.000 0.250 276 N C -0.267 175.155 175.510 -0.147 0.000 1.078 276 N CA 1.025 54.000 53.050 -0.125 0.000 0.804 276 N CB -1.013 37.383 38.487 -0.153 0.000 1.135 276 N HN 0.798 nan 8.380 nan 0.000 0.565 277 N N 0.284 118.915 118.700 -0.114 0.000 2.417 277 N HA 0.498 5.247 4.740 0.015 0.000 0.300 277 N C -0.310 175.160 175.510 -0.068 0.000 1.102 277 N CA -0.285 52.725 53.050 -0.067 0.000 0.886 277 N CB 0.889 39.352 38.487 -0.038 0.000 1.203 277 N HN 0.066 nan 8.380 nan 0.000 0.496 278 I N 0.688 121.231 120.570 -0.045 0.000 2.389 278 I HA 0.233 4.412 4.170 0.015 0.000 0.288 278 I C 0.458 176.539 176.117 -0.059 0.000 0.999 278 I CA -0.498 60.775 61.300 -0.045 0.000 1.129 278 I CB 1.164 39.144 38.000 -0.035 0.000 1.288 278 I HN 0.335 nan 8.210 nan 0.000 0.444 279 S N 4.334 119.953 115.700 -0.136 0.000 2.586 279 S HA 0.348 4.827 4.470 0.015 0.000 0.274 279 S C 1.036 175.571 174.600 -0.108 0.000 1.281 279 S CA -0.640 57.422 58.200 -0.230 0.000 1.035 279 S CB 1.354 64.185 63.200 -0.615 0.000 0.962 279 S HN 0.451 nan 8.310 nan 0.000 0.512 280 V N 2.323 122.231 119.914 -0.009 0.000 3.649 280 V HA 0.334 4.463 4.120 0.015 0.000 0.275 280 V C -0.055 176.189 176.094 0.250 0.000 1.281 280 V CA -0.051 62.332 62.300 0.138 0.000 1.143 280 V CB -2.105 29.841 31.823 0.204 0.000 0.892 280 V HN 0.985 nan 8.190 nan 0.000 0.441 281 Y N 0.061 120.433 120.300 0.120 0.000 3.078 281 Y HA -0.294 4.265 4.550 0.016 0.000 0.202 281 Y C 1.807 177.780 175.900 0.120 0.000 1.322 281 Y CA 0.236 58.407 58.100 0.118 0.000 1.118 281 Y CB -1.819 36.715 38.460 0.124 0.000 1.343 281 Y HN 0.401 nan 8.280 nan 0.000 0.499 282 A N -0.652 122.303 122.820 0.226 0.000 1.948 282 A HA -0.163 4.166 4.320 0.015 0.000 0.220 282 A C 1.244 178.926 177.584 0.162 0.000 1.177 282 A CA 1.865 54.020 52.037 0.197 0.000 0.636 282 A CB -0.003 19.104 19.000 0.178 0.000 0.815 282 A HN 0.461 nan 8.150 nan 0.000 0.449 283 Q N -2.993 116.894 119.800 0.145 0.000 2.421 283 Q HA 0.439 4.788 4.340 0.015 0.000 0.280 283 Q C -1.888 174.148 176.000 0.061 0.000 1.085 283 Q CA -0.567 55.262 55.803 0.044 0.000 0.807 283 Q CB 1.731 30.373 28.738 -0.160 0.000 1.405 283 Q HN 0.381 nan 8.270 nan 0.000 0.419 284 Y N 0.802 121.049 120.300 -0.089 0.000 2.402 284 Y HA 0.396 4.955 4.550 0.015 0.000 0.332 284 Y C -0.863 174.908 175.900 -0.216 0.000 0.960 284 Y CA -0.072 57.965 58.100 -0.105 0.000 1.228 284 Y CB 1.173 39.461 38.460 -0.287 0.000 1.120 284 Y HN 0.363 nan 8.280 nan 0.000 0.491 285 T N 6.719 120.981 114.554 -0.487 0.000 2.792 285 T HA 0.569 4.928 4.350 0.015 0.000 0.280 285 T C -0.583 173.961 174.700 -0.261 0.000 0.990 285 T CA -0.595 61.259 62.100 -0.409 0.000 0.960 285 T CB 0.771 69.190 68.868 -0.748 0.000 0.939 285 T HN 0.537 nan 8.240 nan 0.000 0.439 286 V N 1.731 121.574 119.914 -0.118 0.000 3.103 286 V HA 0.761 4.890 4.120 0.015 0.000 0.318 286 V C -0.569 175.538 176.094 0.022 0.000 1.114 286 V CA -1.472 60.820 62.300 -0.014 0.000 1.020 286 V CB 1.817 33.661 31.823 0.034 0.000 1.085 286 V HN 0.739 nan 8.190 nan 0.000 0.446 287 R N 1.765 122.299 120.500 0.056 0.000 2.514 287 R HA 0.771 5.120 4.340 0.015 0.000 0.301 287 R C -1.000 175.324 176.300 0.040 0.000 0.962 287 R CA -0.725 55.410 56.100 0.059 0.000 0.882 287 R CB 1.785 32.131 30.300 0.077 0.000 1.143 287 R HN 0.654 nan 8.270 nan 0.000 0.452 288 M N 1.884 121.502 119.600 0.031 0.000 2.393 288 M HA 0.299 4.788 4.480 0.015 0.000 0.299 288 M C -1.057 175.256 176.300 0.022 0.000 1.103 288 M CA -0.921 54.395 55.300 0.026 0.000 0.910 288 M CB 2.164 34.777 32.600 0.021 0.000 1.659 288 M HN 0.482 nan 8.290 nan 0.000 0.445 289 D N 2.548 122.959 120.400 0.019 0.000 2.344 289 D HA 0.214 4.863 4.640 0.015 0.000 0.244 289 D C 0.281 176.589 176.300 0.014 0.000 1.134 289 D CA 0.480 54.489 54.000 0.015 0.000 0.930 289 D CB 0.627 41.435 40.800 0.013 0.000 1.175 289 D HN 0.551 nan 8.370 nan 0.000 0.437 290 N N 0.867 119.574 118.700 0.012 0.000 2.740 290 N HA -0.243 4.505 4.740 0.015 0.000 0.248 290 N C 1.032 176.548 175.510 0.010 0.000 1.062 290 N CA 0.442 53.498 53.050 0.010 0.000 0.704 290 N CB -0.950 37.543 38.487 0.011 0.000 0.968 290 N HN 0.552 nan 8.380 nan 0.000 0.547 291 R N 1.090 121.596 120.500 0.009 0.000 2.081 291 R HA -0.142 4.207 4.340 0.015 0.000 0.235 291 R C 1.893 178.193 176.300 0.000 0.000 1.131 291 R CA 1.883 57.987 56.100 0.006 0.000 0.960 291 R CB -0.028 30.276 30.300 0.006 0.000 0.856 291 R HN 0.506 nan 8.270 nan 0.000 0.436 292 E N -0.275 119.925 120.200 -0.000 0.000 2.077 292 E HA -0.200 4.159 4.350 0.015 0.000 0.193 292 E C 1.827 178.426 176.600 -0.002 0.000 0.989 292 E CA 1.552 57.950 56.400 -0.004 0.000 0.800 292 E CB -0.114 29.584 29.700 -0.002 0.000 0.746 292 E HN 0.321 nan 8.360 nan 0.000 0.452 293 S N -0.639 115.062 115.700 0.002 0.000 2.368 293 S HA -0.109 4.370 4.470 0.015 0.000 0.224 293 S C 2.021 176.625 174.600 0.006 0.000 1.029 293 S CA 1.216 59.418 58.200 0.004 0.000 0.988 293 S CB -0.188 63.015 63.200 0.006 0.000 0.838 293 S HN 0.218 nan 8.310 nan 0.000 0.462 294 V N 1.906 121.825 119.914 0.008 0.000 2.307 294 V HA -0.171 3.958 4.120 0.015 0.000 0.245 294 V C 2.760 178.860 176.094 0.010 0.000 1.045 294 V CA 2.093 64.401 62.300 0.012 0.000 1.024 294 V CB -0.861 30.972 31.823 0.016 0.000 0.651 294 V HN 0.558 nan 8.190 nan 0.000 0.449 295 Q N -0.309 119.492 119.800 0.002 0.000 2.096 295 Q HA -0.239 4.110 4.340 0.015 0.000 0.204 295 Q C 2.424 178.422 176.000 -0.003 0.000 0.982 295 Q CA 1.913 57.712 55.803 -0.006 0.000 0.850 295 Q CB -0.423 28.300 28.738 -0.024 0.000 0.901 295 Q HN 0.687 nan 8.270 nan 0.000 0.422 296 A N 0.558 123.376 122.820 -0.002 0.000 1.902 296 A HA -0.187 4.142 4.320 0.015 0.000 0.217 296 A C 2.299 179.887 177.584 0.006 0.000 1.181 296 A CA 1.798 53.835 52.037 0.000 0.000 0.623 296 A CB -0.523 18.477 19.000 -0.000 0.000 0.818 296 A HN 0.279 nan 8.150 nan 0.000 0.443 297 S N 0.012 115.718 115.700 0.010 0.000 2.368 297 S HA -0.097 4.382 4.470 0.015 0.000 0.225 297 S C 1.832 176.444 174.600 0.019 0.000 1.030 297 S CA 1.464 59.673 58.200 0.014 0.000 0.999 297 S CB -0.488 62.721 63.200 0.015 0.000 0.844 297 S HN 0.497 nan 8.310 nan 0.000 0.459 298 L N 1.372 122.608 121.223 0.022 0.000 2.017 298 L HA -0.131 4.217 4.340 0.015 0.000 0.208 298 L C 2.602 179.491 176.870 0.030 0.000 1.073 298 L CA 1.362 56.222 54.840 0.032 0.000 0.745 298 L CB -0.464 41.621 42.059 0.042 0.000 0.894 298 L HN 0.277 nan 8.230 nan 0.000 0.432 299 K N 0.402 120.815 120.400 0.021 0.000 2.063 299 K HA -0.204 4.125 4.320 0.015 0.000 0.208 299 K C 2.109 178.721 176.600 0.019 0.000 1.048 299 K CA 1.402 57.700 56.287 0.018 0.000 0.928 299 K CB -0.082 32.421 32.500 0.005 0.000 0.713 299 K HN 0.280 nan 8.250 nan 0.000 0.442 300 A N 0.888 123.718 122.820 0.016 0.000 1.930 300 A HA -0.043 4.286 4.320 0.015 0.000 0.217 300 A C 2.214 179.809 177.584 0.018 0.000 1.175 300 A CA 1.646 53.692 52.037 0.015 0.000 0.627 300 A CB -0.606 18.401 19.000 0.012 0.000 0.815 300 A HN 0.462 nan 8.150 nan 0.000 0.443 301 A N -1.859 120.974 122.820 0.022 0.000 2.209 301 A HA 0.373 4.702 4.320 0.015 0.000 0.212 301 A C 1.773 179.374 177.584 0.028 0.000 1.158 301 A CA 1.396 53.447 52.037 0.024 0.000 0.742 301 A CB -0.843 18.172 19.000 0.025 0.000 0.790 301 A HN 1.899 nan 8.150 nan 0.000 0.472 302 G N -2.369 106.450 108.800 0.032 0.000 2.148 302 G HA2 -0.119 3.849 3.960 0.015 0.000 0.203 302 G HA3 -0.119 3.849 3.960 0.015 0.000 0.203 302 G C -0.071 174.863 174.900 0.056 0.000 0.993 302 G CA -0.024 45.100 45.100 0.039 0.000 0.661 302 G HN 0.853 nan 8.290 nan 0.000 0.518 303 V N 2.826 122.777 119.914 0.062 0.000 2.350 303 V HA 0.550 4.679 4.120 0.015 0.000 0.285 303 V C -1.644 174.511 176.094 0.102 0.000 1.014 303 V CA -1.525 60.829 62.300 0.091 0.000 0.831 303 V CB 2.016 33.892 31.823 0.088 0.000 1.000 303 V HN 0.234 nan 8.190 nan 0.000 0.433 304 P HA 0.443 nan 4.420 nan 0.000 0.277 304 P C -0.463 176.943 177.300 0.176 0.000 1.240 304 P CA 0.013 63.188 63.100 0.126 0.000 0.798 304 P CB 1.611 33.408 31.700 0.162 0.000 0.979 305 T N -1.557 112.978 114.554 -0.033 0.000 2.838 305 T HA 0.849 5.208 4.350 0.015 0.000 0.292 305 T C -0.880 173.527 174.700 -0.489 0.000 1.113 305 T CA -0.885 61.168 62.100 -0.078 0.000 1.008 305 T CB 1.576 70.443 68.868 -0.002 0.000 1.259 305 T HN 0.582 nan 8.240 nan 0.000 0.520 306 A N 0.133 122.686 122.820 -0.445 0.000 2.566 306 A HA 0.812 5.141 4.320 0.015 0.000 0.292 306 A C -1.429 175.931 177.584 -0.374 0.000 1.112 306 A CA -0.857 50.857 52.037 -0.539 0.000 0.707 306 A CB 1.791 20.317 19.000 -0.789 0.000 1.302 306 A HN 1.034 nan 8.150 nan 0.000 0.409 307 V N 2.478 122.106 119.914 -0.476 0.000 2.443 307 V HA 0.440 4.569 4.120 0.015 0.000 0.293 307 V C -1.150 174.623 176.094 -0.535 0.000 1.021 307 V CA -0.469 61.621 62.300 -0.350 0.000 0.848 307 V CB 1.264 32.986 31.823 -0.169 0.000 0.998 307 V HN 0.838 nan 8.190 nan 0.000 0.424 308 H N 5.380 124.279 119.070 -0.286 0.000 2.736 308 H HA 0.521 5.086 4.556 0.015 0.000 0.271 308 H C -1.505 173.367 175.328 -0.760 0.000 1.184 308 H CA -0.253 55.297 56.048 -0.830 0.000 1.378 308 H CB 0.932 30.203 29.762 -0.818 0.000 1.428 308 H HN 0.621 nan 8.280 nan 0.000 0.500 309 Y N 1.927 122.298 120.300 0.119 0.000 2.504 309 Y HA 0.205 4.763 4.550 0.014 0.000 0.344 309 Y C -1.808 174.163 175.900 0.118 0.000 1.023 309 Y CA -2.037 56.091 58.100 0.046 0.000 1.020 309 Y CB 2.319 40.711 38.460 -0.115 0.000 1.282 309 Y HN 0.260 nan 8.280 nan 0.000 0.454 310 P HA 0.059 nan 4.420 nan 0.000 0.231 310 P C -0.150 177.240 177.300 0.148 0.000 1.168 310 P CA 1.269 64.456 63.100 0.145 0.000 0.779 310 P CB 1.285 33.027 31.700 0.070 0.000 0.844 311 I N 2.153 122.809 120.570 0.142 0.000 2.468 311 I HA 0.308 4.487 4.170 0.015 0.000 0.284 311 I C -2.436 173.714 176.117 0.055 0.000 1.038 311 I CA -2.798 58.551 61.300 0.081 0.000 1.083 311 I CB 2.712 40.732 38.000 0.033 0.000 1.223 311 I HN -0.216 nan 8.210 nan 0.000 0.443 312 P HA 0.217 nan 4.420 nan 0.000 0.275 312 P C 0.866 178.070 177.300 -0.160 0.000 1.266 312 P CA -0.407 62.688 63.100 -0.008 0.000 0.793 312 P CB 1.389 33.158 31.700 0.115 0.000 1.074 313 L N 0.294 121.340 121.223 -0.295 0.000 2.079 313 L HA -0.204 4.145 4.340 0.015 0.000 0.210 313 L C 2.254 178.882 176.870 -0.403 0.000 1.081 313 L CA 1.873 56.489 54.840 -0.373 0.000 0.752 313 L CB -1.190 40.579 42.059 -0.483 0.000 0.896 313 L HN 0.501 nan 8.230 nan 0.000 0.433 314 N N 0.512 118.877 118.700 -0.557 0.000 2.520 314 N HA -0.183 4.566 4.740 0.015 0.000 0.185 314 N C 1.179 176.627 175.510 -0.104 0.000 1.068 314 N CA 0.967 53.818 53.050 -0.331 0.000 0.911 314 N CB -0.113 38.210 38.487 -0.274 0.000 0.961 314 N HN 0.447 nan 8.380 nan 0.000 0.446 315 K N -0.246 120.096 120.400 -0.095 0.000 2.374 315 K HA 0.165 4.494 4.320 0.015 0.000 0.202 315 K C -0.098 176.479 176.600 -0.037 0.000 1.040 315 K CA -0.239 56.024 56.287 -0.040 0.000 1.085 315 K CB 0.618 33.106 32.500 -0.019 0.000 0.873 315 K HN 0.104 nan 8.250 nan 0.000 0.539 316 Q N 1.059 120.822 119.800 -0.061 0.000 2.295 316 Q HA 0.092 4.441 4.340 0.015 0.000 0.259 316 Q C -2.054 173.929 176.000 -0.030 0.000 0.976 316 Q CA -1.669 54.101 55.803 -0.055 0.000 0.923 316 Q CB 1.102 29.785 28.738 -0.092 0.000 1.185 316 Q HN -0.051 nan 8.270 nan 0.000 0.410 317 P HA -0.193 nan 4.420 nan 0.000 0.216 317 P C 0.966 178.260 177.300 -0.009 0.000 1.150 317 P CA 1.730 64.824 63.100 -0.010 0.000 0.837 317 P CB 0.240 31.934 31.700 -0.010 0.000 0.786 318 A N -0.452 122.356 122.820 -0.020 0.000 1.958 318 A HA -0.166 4.163 4.320 0.015 0.000 0.221 318 A C 1.672 179.254 177.584 -0.003 0.000 1.178 318 A CA 2.556 54.582 52.037 -0.019 0.000 0.642 318 A CB -1.352 17.625 19.000 -0.038 0.000 0.816 318 A HN 0.255 nan 8.150 nan 0.000 0.453 319 V N -5.122 114.801 119.914 0.015 0.000 2.967 319 V HA 0.725 4.854 4.120 0.015 0.000 0.364 319 V C 0.367 176.540 176.094 0.132 0.000 1.373 319 V CA -0.458 61.883 62.300 0.067 0.000 1.193 319 V CB -0.868 31.008 31.823 0.089 0.000 1.236 319 V HN 0.689 nan 8.190 nan 0.000 0.582 320 A N 0.737 123.602 122.820 0.075 0.000 2.366 320 A HA 0.646 4.975 4.320 0.015 0.000 0.249 320 A C -0.113 177.548 177.584 0.129 0.000 1.084 320 A CA 0.448 52.535 52.037 0.082 0.000 0.794 320 A CB 0.667 19.687 19.000 0.033 0.000 1.034 320 A HN 0.667 nan 8.150 nan 0.000 0.491 321 D N 0.107 120.594 120.400 0.144 0.000 2.319 321 D HA 0.101 4.749 4.640 0.015 0.000 0.237 321 D C 0.589 176.944 176.300 0.090 0.000 1.353 321 D CA -0.299 53.783 54.000 0.138 0.000 0.992 321 D CB 0.775 41.723 40.800 0.248 0.000 1.368 321 D HN 0.552 nan 8.370 nan 0.000 0.564 322 E N 2.957 123.189 120.200 0.052 0.000 2.482 322 E HA -0.071 4.288 4.350 0.015 0.000 0.196 322 E C 0.350 176.970 176.600 0.033 0.000 1.047 322 E CA 0.427 56.847 56.400 0.034 0.000 0.869 322 E CB 0.171 29.884 29.700 0.021 0.000 0.836 322 E HN 0.445 nan 8.360 nan 0.000 0.520 323 K N 0.625 121.049 120.400 0.040 0.000 2.314 323 K HA 0.215 4.544 4.320 0.015 0.000 0.198 323 K C 0.880 177.504 176.600 0.039 0.000 1.045 323 K CA 0.456 56.762 56.287 0.032 0.000 0.988 323 K CB 0.365 32.879 32.500 0.024 0.000 0.783 323 K HN 0.107 nan 8.250 nan 0.000 0.484 324 A N 2.142 125.001 122.820 0.065 0.000 2.477 324 A HA 0.061 4.390 4.320 0.015 0.000 0.246 324 A C -0.491 177.123 177.584 0.050 0.000 1.078 324 A CA 0.113 52.195 52.037 0.075 0.000 0.770 324 A CB 0.095 19.184 19.000 0.150 0.000 1.011 324 A HN 0.123 nan 8.150 nan 0.000 0.494 325 K N 2.323 122.745 120.400 0.037 0.000 2.231 325 K HA 0.401 4.730 4.320 0.015 0.000 0.275 325 K C -0.893 175.720 176.600 0.022 0.000 1.105 325 K CA 0.283 56.584 56.287 0.022 0.000 0.931 325 K CB 0.293 32.801 32.500 0.013 0.000 1.296 325 K HN 0.596 nan 8.250 nan 0.000 0.446 326 L N 4.978 126.211 121.223 0.017 0.000 2.913 326 L HA 0.201 4.550 4.340 0.015 0.000 0.283 326 L C -1.633 175.235 176.870 -0.003 0.000 1.336 326 L CA -1.258 53.590 54.840 0.012 0.000 0.815 326 L CB 0.842 42.910 42.059 0.014 0.000 1.188 326 L HN 0.378 nan 8.230 nan 0.000 0.551 327 P HA -0.121 nan 4.420 nan 0.000 0.218 327 P C 1.626 178.904 177.300 -0.036 0.000 1.149 327 P CA 1.051 64.140 63.100 -0.018 0.000 0.817 327 P CB 0.566 32.255 31.700 -0.019 0.000 0.785 328 V N 0.720 120.606 119.914 -0.047 0.000 2.307 328 V HA -0.117 4.012 4.120 0.015 0.000 0.245 328 V C 2.928 178.948 176.094 -0.123 0.000 1.045 328 V CA 2.461 64.713 62.300 -0.081 0.000 1.024 328 V CB -1.923 29.849 31.823 -0.084 0.000 0.651 328 V HN 0.157 nan 8.190 nan 0.000 0.449 329 G N -0.401 108.343 108.800 -0.094 0.000 2.422 329 G HA2 -0.240 3.729 3.960 0.015 0.000 0.218 329 G HA3 -0.240 3.729 3.960 0.015 0.000 0.218 329 G C 1.219 176.074 174.900 -0.074 0.000 1.146 329 G CA 1.024 46.048 45.100 -0.128 0.000 0.769 329 G HN 0.491 nan 8.290 nan 0.000 0.547 330 D N 0.151 120.541 120.400 -0.017 0.000 2.117 330 D HA -0.060 4.589 4.640 0.015 0.000 0.197 330 D C 2.247 178.544 176.300 -0.005 0.000 0.987 330 D CA 0.953 54.961 54.000 0.014 0.000 0.829 330 D CB -0.168 40.636 40.800 0.007 0.000 0.961 330 D HN 0.368 nan 8.370 nan 0.000 0.460 331 K N 0.578 120.956 120.400 -0.037 0.000 2.026 331 K HA -0.111 4.218 4.320 0.015 0.000 0.208 331 K C 2.018 178.588 176.600 -0.051 0.000 1.048 331 K CA 1.321 57.587 56.287 -0.035 0.000 0.929 331 K CB -0.096 32.380 32.500 -0.039 0.000 0.713 331 K HN 0.030 nan 8.250 nan 0.000 0.439 332 A N 1.090 123.823 122.820 -0.144 0.000 1.917 332 A HA -0.174 4.155 4.320 0.015 0.000 0.219 332 A C 2.321 179.857 177.584 -0.081 0.000 1.182 332 A CA 2.069 53.984 52.037 -0.203 0.000 0.633 332 A CB -0.900 17.746 19.000 -0.591 0.000 0.819 332 A HN 0.515 nan 8.150 nan 0.000 0.448 333 A N -0.523 122.318 122.820 0.035 0.000 2.019 333 A HA -0.064 4.265 4.320 0.015 0.000 0.219 333 A C 2.325 180.001 177.584 0.153 0.000 1.164 333 A CA 2.301 54.515 52.037 0.295 0.000 0.644 333 A CB -1.154 18.048 19.000 0.336 0.000 0.805 333 A HN 0.835 nan 8.150 nan 0.000 0.449 334 T N -3.733 110.869 114.554 0.079 0.000 3.067 334 T HA 0.036 4.395 4.350 0.015 0.000 0.261 334 T C 1.612 176.338 174.700 0.044 0.000 1.110 334 T CA 1.237 63.369 62.100 0.054 0.000 1.113 334 T CB -0.013 68.875 68.868 0.033 0.000 0.917 334 T HN 0.583 nan 8.240 nan 0.000 0.499 335 Q N 0.731 120.558 119.800 0.046 0.000 2.431 335 Q HA 0.279 4.628 4.340 0.015 0.000 0.244 335 Q C 0.745 176.771 176.000 0.042 0.000 0.880 335 Q CA 0.006 55.833 55.803 0.040 0.000 0.954 335 Q CB 0.899 29.661 28.738 0.039 0.000 1.105 335 Q HN 0.607 nan 8.270 nan 0.000 0.558 336 V N 0.005 119.954 119.914 0.058 0.000 2.763 336 V HA 0.257 4.386 4.120 0.015 0.000 0.306 336 V C -0.233 175.851 176.094 -0.017 0.000 1.059 336 V CA -0.034 62.279 62.300 0.021 0.000 1.138 336 V CB 0.583 32.427 31.823 0.036 0.000 0.940 336 V HN 0.200 nan 8.190 nan 0.000 0.489 337 M N 4.127 123.696 119.600 -0.051 0.000 2.324 337 M HA 0.529 5.018 4.480 0.015 0.000 0.288 337 M C -0.807 175.462 176.300 -0.050 0.000 1.097 337 M CA -0.116 55.155 55.300 -0.049 0.000 0.928 337 M CB 2.265 34.856 32.600 -0.014 0.000 1.648 337 M HN 0.867 nan 8.290 nan 0.000 0.460 338 S N 4.355 120.050 115.700 -0.007 0.000 2.565 338 S HA 0.722 5.201 4.470 0.015 0.000 0.290 338 S C -0.680 174.082 174.600 0.270 0.000 1.150 338 S CA -0.729 57.529 58.200 0.097 0.000 1.058 338 S CB 1.338 64.674 63.200 0.226 0.000 1.032 338 S HN 0.628 nan 8.310 nan 0.000 0.510 339 L N 2.489 123.810 121.223 0.162 0.000 2.334 339 L HA 0.498 4.846 4.340 0.015 0.000 0.270 339 L C -2.412 174.424 176.870 -0.057 0.000 1.018 339 L CA -2.763 52.136 54.840 0.097 0.000 0.811 339 L CB 1.110 43.042 42.059 -0.212 0.000 1.271 339 L HN 0.323 nan 8.230 nan 0.000 0.443 340 P HA 0.029 nan 4.420 nan 0.000 0.262 340 P C -0.856 176.306 177.300 -0.230 0.000 1.182 340 P CA 0.353 63.304 63.100 -0.247 0.000 0.761 340 P CB 0.389 32.111 31.700 0.036 0.000 0.795 341 M N 4.692 124.079 119.600 -0.355 0.000 2.265 341 M HA 0.380 4.869 4.480 0.015 0.000 0.251 341 M C -1.614 174.623 176.300 -0.106 0.000 1.005 341 M CA -0.091 55.078 55.300 -0.218 0.000 0.998 341 M CB 0.729 33.265 32.600 -0.108 0.000 2.070 341 M HN 0.562 nan 8.290 nan 0.000 0.476 342 H N 2.540 121.576 119.070 -0.058 0.000 2.902 342 H HA 0.664 5.228 4.556 0.015 0.000 0.297 342 H C -3.047 172.215 175.328 -0.109 0.000 1.406 342 H CA -1.454 54.569 56.048 -0.041 0.000 1.134 342 H CB -0.090 29.672 29.762 -0.000 0.000 1.833 342 H HN 0.235 nan 8.280 nan 0.000 0.527 343 P HA -0.025 nan 4.420 nan 0.000 0.225 343 P C 0.011 177.089 177.300 -0.370 0.000 1.156 343 P CA 1.245 64.131 63.100 -0.357 0.000 0.787 343 P CB 0.085 31.366 31.700 -0.698 0.000 0.802 344 Y N -1.941 118.528 120.300 0.280 0.000 2.507 344 Y HA 0.276 4.836 4.550 0.015 0.000 0.254 344 Y C 0.820 176.818 175.900 0.163 0.000 1.171 344 Y CA -1.201 57.012 58.100 0.188 0.000 1.238 344 Y CB -0.613 37.940 38.460 0.156 0.000 1.148 344 Y HN -0.161 nan 8.280 nan 0.000 0.525 345 L N 3.480 124.711 121.223 0.014 0.000 2.584 345 L HA 0.041 4.390 4.340 0.015 0.000 0.272 345 L C 0.183 176.980 176.870 -0.123 0.000 1.195 345 L CA -0.136 54.578 54.840 -0.210 0.000 0.920 345 L CB -0.285 41.409 42.059 -0.608 0.000 1.173 345 L HN 0.255 nan 8.230 nan 0.000 0.489 346 D N 2.011 122.369 120.400 -0.071 0.000 2.332 346 D HA 0.188 4.837 4.640 0.015 0.000 0.252 346 D C 0.832 177.048 176.300 -0.140 0.000 1.050 346 D CA -0.228 53.724 54.000 -0.080 0.000 0.970 346 D CB 0.797 41.584 40.800 -0.022 0.000 1.141 346 D HN 0.535 nan 8.370 nan 0.000 0.485 347 T N 0.837 115.315 114.554 -0.126 0.000 2.620 347 T HA -0.214 4.145 4.350 0.015 0.000 0.267 347 T C 1.870 176.486 174.700 -0.140 0.000 1.044 347 T CA 2.839 64.851 62.100 -0.145 0.000 1.161 347 T CB -0.685 68.124 68.868 -0.098 0.000 0.862 347 T HN 0.664 nan 8.240 nan 0.000 0.438 348 A N 1.156 123.919 122.820 -0.095 0.000 1.892 348 A HA -0.153 4.176 4.320 0.015 0.000 0.218 348 A C 2.627 180.154 177.584 -0.094 0.000 1.188 348 A CA 2.235 54.225 52.037 -0.078 0.000 0.631 348 A CB -1.023 17.948 19.000 -0.048 0.000 0.822 348 A HN 0.454 nan 8.150 nan 0.000 0.447 349 S N -0.690 114.949 115.700 -0.103 0.000 2.442 349 S HA -0.046 4.433 4.470 0.015 0.000 0.236 349 S C 1.680 176.177 174.600 -0.172 0.000 1.007 349 S CA 1.235 59.372 58.200 -0.104 0.000 0.965 349 S CB -0.440 62.706 63.200 -0.090 0.000 0.773 349 S HN 0.540 nan 8.310 nan 0.000 0.504 350 I N 1.105 121.510 120.570 -0.275 0.000 2.406 350 I HA -0.121 4.058 4.170 0.015 0.000 0.249 350 I C 2.366 178.324 176.117 -0.265 0.000 1.122 350 I CA 0.885 61.919 61.300 -0.443 0.000 1.431 350 I CB -0.200 37.393 38.000 -0.678 0.000 1.087 350 I HN 0.211 nan 8.210 nan 0.000 0.424 351 K N 1.203 121.497 120.400 -0.178 0.000 2.044 351 K HA -0.248 4.081 4.320 0.015 0.000 0.210 351 K C 2.187 178.749 176.600 -0.062 0.000 1.049 351 K CA 1.705 57.930 56.287 -0.103 0.000 0.927 351 K CB -0.081 32.371 32.500 -0.080 0.000 0.713 351 K HN 0.146 nan 8.250 nan 0.000 0.443 352 I N 1.378 121.914 120.570 -0.055 0.000 2.617 352 I HA -0.085 4.094 4.170 0.015 0.000 0.256 352 I C 1.800 177.913 176.117 -0.005 0.000 1.167 352 I CA 0.854 62.140 61.300 -0.023 0.000 1.469 352 I CB -0.382 37.608 38.000 -0.016 0.000 1.098 352 I HN 0.289 nan 8.210 nan 0.000 0.436 353 I N -0.162 120.401 120.570 -0.013 0.000 2.226 353 I HA -0.350 3.829 4.170 0.015 0.000 0.245 353 I C 2.683 178.838 176.117 0.063 0.000 1.100 353 I CA 1.095 62.418 61.300 0.038 0.000 1.374 353 I CB -0.402 37.637 38.000 0.065 0.000 1.057 353 I HN 0.204 nan 8.210 nan 0.000 0.413 354 C N 0.599 119.926 119.300 0.045 0.000 2.440 354 C HA -0.087 4.382 4.460 0.015 0.000 0.278 354 C C 3.161 178.175 174.990 0.041 0.000 1.295 354 C CA 0.868 59.924 59.018 0.063 0.000 1.738 354 C CB -1.197 26.570 27.740 0.046 0.000 1.987 354 C HN 0.590 nan 8.230 nan 0.000 0.492 355 A N 0.550 123.382 122.820 0.020 0.000 1.930 355 A HA 0.123 4.452 4.320 0.015 0.000 0.217 355 A C 2.363 179.962 177.584 0.024 0.000 1.175 355 A CA 1.839 53.887 52.037 0.018 0.000 0.627 355 A CB -0.814 18.191 19.000 0.008 0.000 0.815 355 A HN 0.552 nan 8.150 nan 0.000 0.443 356 A N -0.391 122.445 122.820 0.027 0.000 1.908 356 A HA -0.101 4.228 4.320 0.015 0.000 0.218 356 A C 2.115 179.721 177.584 0.037 0.000 1.181 356 A CA 1.860 53.915 52.037 0.031 0.000 0.627 356 A CB -0.570 18.451 19.000 0.035 0.000 0.818 356 A HN 0.647 nan 8.150 nan 0.000 0.445 357 L N -0.357 120.895 121.223 0.047 0.000 2.056 357 L HA -0.064 4.285 4.340 0.015 0.000 0.207 357 L C 2.457 179.352 176.870 0.041 0.000 1.078 357 L CA 2.781 57.651 54.840 0.050 0.000 0.749 357 L CB -1.054 41.045 42.059 0.067 0.000 0.901 357 L HN 0.387 nan 8.230 nan 0.000 0.433 358 T N 0.023 114.601 114.554 0.040 0.000 2.770 358 T HA -0.019 4.340 4.350 0.015 0.000 0.263 358 T C 1.251 175.966 174.700 0.027 0.000 1.039 358 T CA 0.906 63.027 62.100 0.034 0.000 1.142 358 T CB -1.224 67.663 68.868 0.032 0.000 0.868 358 T HN 0.656 nan 8.240 nan 0.000 0.435 359 N N 0.000 118.714 118.700 0.024 0.000 1.763 359 N HA 0.000 4.749 4.740 0.015 0.000 0.220 359 N CA 0.000 53.062 53.050 0.020 0.000 0.885 359 N CB 0.000 38.498 38.487 0.018 0.000 1.341 359 N HN 0.000 nan 8.380 nan 0.000 0.667