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 2dxn_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLLAHISDTH FRSRGEKLYG FIDVNAANAD VVSQLNALRE RPDAVVVSGD DATA SEQUENCE IVNCGRPEEY QVARQILGSL NYPLYLIPGN HDDKALFLEY LQPLCPQLGS DATA SEQUENCE DANNMRCAVD DFATRLLFID SSRAGTSKGW LTDETISWLE AQLFEGGDKP DATA SEQUENCE ATIFMHHPPL PLGNAQMDPI ACENGHRLLA LVERFPSLTR IFCGHNHSLT DATA SEQUENCE MTQYRQALIS TLPGTVHQVP YCHEDTDPYY DLSPASCLMH RQVGEQWVSY DATA SEQUENCE QHSLAHYAGP WLYDENISCP T 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 0.000 176.084 176.300 -0.359 0.000 1.140 1 M CA 0.000 55.047 55.300 -0.421 0.000 0.988 1 M CB 0.000 32.215 32.600 -0.642 0.000 1.302 2 L N 5.773 126.808 121.223 -0.313 0.000 2.349 2 L HA 0.752 5.094 4.340 0.003 0.000 0.278 2 L C -2.042 174.665 176.870 -0.272 0.000 0.996 2 L CA -0.365 54.325 54.840 -0.249 0.000 0.825 2 L CB 1.684 43.662 42.059 -0.135 0.000 1.243 2 L HN 0.677 nan 8.230 nan 0.000 0.412 3 L N 4.686 125.746 121.223 -0.272 0.000 2.362 3 L HA 0.774 5.116 4.340 0.003 0.000 0.275 3 L C -0.097 176.639 176.870 -0.223 0.000 0.998 3 L CA -0.634 54.095 54.840 -0.185 0.000 0.820 3 L CB 1.636 43.670 42.059 -0.041 0.000 1.270 3 L HN 0.732 nan 8.230 nan 0.000 0.415 4 A N 2.297 124.976 122.820 -0.236 0.000 2.276 4 A HA 0.525 4.847 4.320 0.003 0.000 0.300 4 A C -0.950 176.576 177.584 -0.097 0.000 1.235 4 A CA -0.191 51.692 52.037 -0.256 0.000 0.867 4 A CB -0.237 18.558 19.000 -0.340 0.000 1.137 4 A HN 0.708 nan 8.150 nan 0.000 0.527 5 H N 3.523 122.458 119.070 -0.224 0.000 2.762 5 H HA 0.589 5.147 4.556 0.002 0.000 0.310 5 H C -0.644 174.630 175.328 -0.091 0.000 1.004 5 H CA -1.127 54.858 56.048 -0.104 0.000 1.267 5 H CB 0.350 30.115 29.762 0.005 0.000 1.437 5 H HN 0.678 nan 8.280 nan 0.000 0.498 6 I N 1.923 122.521 120.570 0.048 0.000 2.910 6 I HA 0.831 5.003 4.170 0.003 0.000 0.310 6 I C -0.672 175.434 176.117 -0.018 0.000 1.043 6 I CA -0.895 60.358 61.300 -0.079 0.000 1.053 6 I CB 2.299 40.276 38.000 -0.039 0.000 1.242 6 I HN 0.608 nan 8.210 nan 0.000 0.452 7 S N 0.448 116.103 115.700 -0.076 0.000 2.672 7 S HA 0.359 4.831 4.470 0.003 0.000 0.271 7 S C -0.953 173.598 174.600 -0.082 0.000 1.171 7 S CA -0.633 57.565 58.200 -0.005 0.000 0.817 7 S CB 1.474 64.713 63.200 0.065 0.000 1.150 7 S HN 0.902 nan 8.310 nan 0.000 0.478 8 D N 0.826 121.206 120.400 -0.034 0.000 2.697 8 D HA -0.146 4.495 4.640 0.003 0.000 0.238 8 D C 1.177 177.480 176.300 0.005 0.000 1.152 8 D CA 1.207 55.182 54.000 -0.041 0.000 0.666 8 D CB -1.521 39.051 40.800 -0.381 0.000 1.037 8 D HN 0.859 nan 8.370 nan 0.000 0.423 9 T N -3.242 111.246 114.554 -0.109 0.000 2.788 9 T HA -0.240 4.111 4.350 0.003 0.000 0.268 9 T C 0.977 175.502 174.700 -0.292 0.000 1.044 9 T CA 1.236 63.151 62.100 -0.308 0.000 1.139 9 T CB -0.148 68.410 68.868 -0.516 0.000 0.867 9 T HN 0.581 nan 8.240 nan 0.000 0.454 10 H N 0.903 119.823 119.070 -0.249 0.000 2.692 10 H HA -0.118 4.438 4.556 0.001 0.000 0.316 10 H C -0.721 174.454 175.328 -0.256 0.000 1.176 10 H CA 0.413 56.341 56.048 -0.200 0.000 1.142 10 H CB -2.219 27.468 29.762 -0.124 0.000 1.475 10 H HN 0.480 nan 8.280 nan 0.000 0.423 11 F N 0.752 120.643 119.950 -0.097 0.000 2.602 11 F HA 0.044 4.572 4.527 0.001 0.000 0.367 11 F C 1.678 177.385 175.800 -0.156 0.000 1.126 11 F CA 0.652 58.575 58.000 -0.128 0.000 1.321 11 F CB 0.508 39.413 39.000 -0.160 0.000 1.094 11 F HN 0.044 nan 8.300 nan 0.000 0.594 12 R N 0.969 121.507 120.500 0.063 0.000 2.810 12 R HA 0.468 4.810 4.340 0.003 0.000 0.245 12 R C -0.271 176.018 176.300 -0.019 0.000 1.168 12 R CA -0.770 55.316 56.100 -0.023 0.000 1.096 12 R CB 1.426 31.682 30.300 -0.073 0.000 1.259 12 R HN 0.697 nan 8.270 nan 0.000 0.518 13 S N 0.469 116.143 115.700 -0.044 0.000 2.608 13 S HA 0.229 4.701 4.470 0.003 0.000 0.261 13 S C 0.323 174.905 174.600 -0.030 0.000 1.314 13 S CA -0.724 57.447 58.200 -0.048 0.000 0.992 13 S CB 0.602 63.775 63.200 -0.045 0.000 0.935 13 S HN 0.402 nan 8.310 nan 0.000 0.564 14 R N 0.741 121.221 120.500 -0.033 0.000 2.486 14 R HA 0.342 4.684 4.340 0.003 0.000 0.303 14 R C 1.449 177.742 176.300 -0.012 0.000 0.958 14 R CA 1.496 57.583 56.100 -0.021 0.000 1.077 14 R CB -1.070 29.216 30.300 -0.023 0.000 0.921 14 R HN 1.279 nan 8.270 nan 0.000 0.406 15 G N 2.864 111.660 108.800 -0.007 0.000 2.198 15 G HA2 -0.238 3.724 3.960 0.003 0.000 0.260 15 G HA3 -0.238 3.724 3.960 0.003 0.000 0.260 15 G C -0.448 174.449 174.900 -0.005 0.000 1.025 15 G CA 0.255 45.353 45.100 -0.003 0.000 0.769 15 G HN 0.550 nan 8.290 nan 0.000 0.507 16 E N -0.174 120.018 120.200 -0.014 0.000 2.263 16 E HA 0.616 4.967 4.350 0.003 0.000 0.264 16 E C 0.227 176.801 176.600 -0.044 0.000 0.923 16 E CA -0.585 55.801 56.400 -0.024 0.000 0.802 16 E CB 1.507 31.187 29.700 -0.032 0.000 1.228 16 E HN 0.415 nan 8.360 nan 0.000 0.417 17 K N 0.881 121.244 120.400 -0.061 0.000 2.318 17 K HA 0.428 4.750 4.320 0.003 0.000 0.249 17 K C 0.005 176.472 176.600 -0.221 0.000 0.942 17 K CA -0.969 55.245 56.287 -0.122 0.000 0.808 17 K CB 2.086 34.537 32.500 -0.081 0.000 1.189 17 K HN 0.328 nan 8.250 nan 0.000 0.428 18 L N 3.783 124.770 121.223 -0.394 0.000 2.499 18 L HA -0.056 4.286 4.340 0.003 0.000 0.273 18 L C -0.050 176.394 176.870 -0.710 0.000 1.195 18 L CA 0.724 55.137 54.840 -0.712 0.000 0.882 18 L CB -0.383 41.044 42.059 -1.053 0.000 1.133 18 L HN 0.772 nan 8.230 nan 0.000 0.483 19 Y N 2.369 122.519 120.300 -0.249 0.000 4.753 19 Y HA -0.328 4.225 4.550 0.005 0.000 0.232 19 Y C 1.526 177.457 175.900 0.052 0.000 1.029 19 Y CA 0.298 58.326 58.100 -0.120 0.000 1.996 19 Y CB -1.981 36.373 38.460 -0.177 0.000 1.602 19 Y HN 0.929 nan 8.280 nan 0.000 0.621 20 G N -0.351 108.494 108.800 0.076 0.000 2.176 20 G HA2 -0.378 3.583 3.960 0.003 0.000 0.253 20 G HA3 -0.378 3.583 3.960 0.003 0.000 0.253 20 G C 0.227 175.257 174.900 0.217 0.000 0.979 20 G CA 0.570 45.756 45.100 0.143 0.000 0.641 20 G HN 1.061 nan 8.290 nan 0.000 0.530 21 F N -1.489 118.486 119.950 0.042 0.000 2.964 21 F HA 0.571 5.099 4.527 0.001 0.000 0.371 21 F C 0.219 176.035 175.800 0.027 0.000 1.026 21 F CA -1.117 56.910 58.000 0.044 0.000 1.106 21 F CB 0.350 39.394 39.000 0.074 0.000 1.135 21 F HN 0.066 nan 8.300 nan 0.000 0.557 22 I N 3.127 123.361 120.570 -0.559 0.000 2.307 22 I HA 0.189 4.361 4.170 0.003 0.000 0.289 22 I C -0.256 175.709 176.117 -0.252 0.000 1.021 22 I CA -0.499 60.562 61.300 -0.398 0.000 1.224 22 I CB 0.783 38.442 38.000 -0.567 0.000 1.376 22 I HN 0.000 nan 8.210 nan 0.000 0.470 23 D N 6.777 127.108 120.400 -0.114 0.000 2.600 23 D HA 0.033 4.675 4.640 0.003 0.000 0.226 23 D C 1.401 177.649 176.300 -0.087 0.000 1.119 23 D CA -0.056 53.898 54.000 -0.076 0.000 1.051 23 D CB 0.642 41.432 40.800 -0.018 0.000 1.106 23 D HN 0.435 nan 8.370 nan 0.000 0.491 24 V N 1.132 120.958 119.914 -0.147 0.000 2.469 24 V HA -0.250 3.872 4.120 0.003 0.000 0.251 24 V C 1.851 177.881 176.094 -0.107 0.000 1.064 24 V CA 1.179 63.383 62.300 -0.160 0.000 1.066 24 V CB -0.511 31.173 31.823 -0.231 0.000 0.667 24 V HN 0.252 nan 8.190 nan 0.000 0.461 25 N N 1.475 120.168 118.700 -0.012 0.000 2.171 25 N HA 0.017 4.759 4.740 0.003 0.000 0.184 25 N C 1.991 177.556 175.510 0.092 0.000 1.021 25 N CA 1.932 55.051 53.050 0.115 0.000 0.854 25 N CB -0.660 37.898 38.487 0.120 0.000 0.994 25 N HN 0.587 nan 8.380 nan 0.000 0.426 26 A N 1.112 123.957 122.820 0.042 0.000 1.877 26 A HA 0.042 4.364 4.320 0.003 0.000 0.216 26 A C 2.362 179.971 177.584 0.042 0.000 1.186 26 A CA 2.010 54.072 52.037 0.042 0.000 0.620 26 A CB -1.033 17.985 19.000 0.029 0.000 0.822 26 A HN 0.297 nan 8.150 nan 0.000 0.443 27 A N 0.300 123.129 122.820 0.016 0.000 1.892 27 A HA -0.271 4.050 4.320 0.003 0.000 0.218 27 A C 1.901 179.489 177.584 0.007 0.000 1.188 27 A CA 2.067 54.111 52.037 0.012 0.000 0.631 27 A CB -0.957 18.033 19.000 -0.017 0.000 0.822 27 A HN 0.711 nan 8.150 nan 0.000 0.447 28 N N -0.164 118.523 118.700 -0.022 0.000 2.188 28 N HA 0.015 4.757 4.740 0.003 0.000 0.184 28 N C 1.875 177.443 175.510 0.097 0.000 1.018 28 N CA 1.078 54.123 53.050 -0.007 0.000 0.858 28 N CB -0.254 38.148 38.487 -0.141 0.000 0.989 28 N HN 0.499 nan 8.380 nan 0.000 0.426 29 A N 0.870 123.760 122.820 0.117 0.000 1.933 29 A HA -0.207 4.115 4.320 0.003 0.000 0.218 29 A C 1.923 179.555 177.584 0.080 0.000 1.175 29 A CA 1.559 53.658 52.037 0.104 0.000 0.628 29 A CB -0.495 18.556 19.000 0.084 0.000 0.814 29 A HN 0.252 nan 8.150 nan 0.000 0.444 30 D N 0.082 120.528 120.400 0.078 0.000 2.087 30 D HA -0.138 4.503 4.640 0.003 0.000 0.192 30 D C 1.972 178.324 176.300 0.087 0.000 0.993 30 D CA 1.810 55.867 54.000 0.094 0.000 0.828 30 D CB -0.424 40.452 40.800 0.127 0.000 0.968 30 D HN 0.141 nan 8.370 nan 0.000 0.448 31 V N 0.394 120.346 119.914 0.063 0.000 2.278 31 V HA -0.282 3.840 4.120 0.003 0.000 0.251 31 V C 2.857 178.987 176.094 0.059 0.000 1.062 31 V CA 1.675 64.003 62.300 0.046 0.000 1.038 31 V CB -0.626 31.207 31.823 0.017 0.000 0.646 31 V HN 0.128 nan 8.190 nan 0.000 0.447 32 V N -0.504 119.456 119.914 0.075 0.000 2.287 32 V HA -0.287 3.834 4.120 0.003 0.000 0.248 32 V C 2.555 178.700 176.094 0.085 0.000 1.053 32 V CA 2.549 64.901 62.300 0.086 0.000 1.027 32 V CB -0.701 31.179 31.823 0.094 0.000 0.646 32 V HN 0.556 nan 8.190 nan 0.000 0.447 33 S N -1.479 114.265 115.700 0.073 0.000 2.423 33 S HA -0.231 4.241 4.470 0.003 0.000 0.231 33 S C 1.947 176.592 174.600 0.074 0.000 1.014 33 S CA 1.456 59.695 58.200 0.065 0.000 0.965 33 S CB -0.194 63.037 63.200 0.052 0.000 0.785 33 S HN 0.642 nan 8.310 nan 0.000 0.495 34 Q N 0.592 120.442 119.800 0.082 0.000 2.016 34 Q HA 0.015 4.357 4.340 0.003 0.000 0.200 34 Q C 2.076 178.122 176.000 0.076 0.000 0.978 34 Q CA 1.106 56.962 55.803 0.090 0.000 0.833 34 Q CB -0.134 28.661 28.738 0.096 0.000 0.895 34 Q HN 0.449 nan 8.270 nan 0.000 0.427 35 L N 1.296 122.555 121.223 0.060 0.000 2.017 35 L HA -0.202 4.140 4.340 0.003 0.000 0.208 35 L C 1.536 178.504 176.870 0.163 0.000 1.073 35 L CA 1.347 56.206 54.840 0.031 0.000 0.745 35 L CB -0.572 41.483 42.059 -0.007 0.000 0.894 35 L HN 0.429 nan 8.230 nan 0.000 0.432 36 N N -0.078 118.752 118.700 0.216 0.000 2.322 36 N HA 0.044 4.786 4.740 0.003 0.000 0.216 36 N C 0.511 176.087 175.510 0.109 0.000 1.144 36 N CA 0.691 53.888 53.050 0.245 0.000 0.830 36 N CB 0.326 38.899 38.487 0.145 0.000 1.034 36 N HN 0.145 nan 8.380 nan 0.000 0.484 37 A N -0.188 122.691 122.820 0.098 0.000 2.508 37 A HA 0.351 4.673 4.320 0.003 0.000 0.257 37 A C 0.306 177.931 177.584 0.068 0.000 1.226 37 A CA -0.528 51.548 52.037 0.064 0.000 0.947 37 A CB 0.011 19.040 19.000 0.049 0.000 1.079 37 A HN 0.258 nan 8.150 nan 0.000 0.531 38 L N -0.057 121.215 121.223 0.081 0.000 2.490 38 L HA 0.177 4.519 4.340 0.003 0.000 0.274 38 L C 2.243 179.151 176.870 0.064 0.000 1.201 38 L CA -0.071 54.805 54.840 0.060 0.000 0.869 38 L CB 0.443 42.506 42.059 0.007 0.000 1.123 38 L HN 0.524 nan 8.230 nan 0.000 0.484 39 R N 3.337 123.871 120.500 0.057 0.000 2.066 39 R HA -0.041 4.301 4.340 0.003 0.000 0.232 39 R C 0.744 177.072 176.300 0.047 0.000 1.131 39 R CA 1.109 57.238 56.100 0.048 0.000 0.955 39 R CB -0.998 29.328 30.300 0.042 0.000 0.851 39 R HN 0.774 nan 8.270 nan 0.000 0.432 40 E N 1.734 121.962 120.200 0.047 0.000 2.052 40 E HA 0.222 4.574 4.350 0.003 0.000 0.283 40 E C -0.907 175.716 176.600 0.039 0.000 1.071 40 E CA -0.467 55.958 56.400 0.041 0.000 0.851 40 E CB 0.929 30.654 29.700 0.042 0.000 1.066 40 E HN 0.394 nan 8.360 nan 0.000 0.396 41 R N 4.133 124.672 120.500 0.065 0.000 2.234 41 R HA 0.222 4.564 4.340 0.003 0.000 0.324 41 R C -1.998 174.353 176.300 0.086 0.000 1.054 41 R CA -1.699 54.477 56.100 0.126 0.000 0.912 41 R CB 0.311 30.724 30.300 0.190 0.000 1.030 41 R HN 0.371 nan 8.270 nan 0.000 0.455 42 P HA -0.009 nan 4.420 nan 0.000 0.270 42 P C -0.373 176.934 177.300 0.012 0.000 1.223 42 P CA -0.222 62.800 63.100 -0.132 0.000 0.785 42 P CB 0.842 32.323 31.700 -0.366 0.000 0.923 43 D N -0.503 119.900 120.400 0.005 0.000 2.234 43 D HA 0.158 4.800 4.640 0.003 0.000 0.205 43 D C 0.734 177.149 176.300 0.192 0.000 0.962 43 D CA 1.102 55.185 54.000 0.139 0.000 0.855 43 D CB 0.325 41.222 40.800 0.160 0.000 0.951 43 D HN 0.504 nan 8.370 nan 0.000 0.500 44 A N -0.409 122.455 122.820 0.074 0.000 2.601 44 A HA 0.529 4.851 4.320 0.003 0.000 0.291 44 A C -1.496 176.044 177.584 -0.073 0.000 1.075 44 A CA -0.599 51.486 52.037 0.081 0.000 0.671 44 A CB 1.360 20.530 19.000 0.283 0.000 1.277 44 A HN -0.121 nan 8.150 nan 0.000 0.417 45 V N 0.596 120.466 119.914 -0.075 0.000 2.495 45 V HA 0.597 4.718 4.120 0.003 0.000 0.298 45 V C -0.444 175.638 176.094 -0.020 0.000 1.031 45 V CA -0.575 61.665 62.300 -0.100 0.000 0.871 45 V CB 1.564 33.313 31.823 -0.123 0.000 0.988 45 V HN 0.730 nan 8.190 nan 0.000 0.432 46 V N 5.049 124.964 119.914 0.001 0.000 2.513 46 V HA 0.516 4.638 4.120 0.003 0.000 0.299 46 V C -0.351 175.818 176.094 0.124 0.000 1.035 46 V CA -0.543 61.754 62.300 -0.006 0.000 0.889 46 V CB 2.051 33.707 31.823 -0.278 0.000 0.988 46 V HN 0.617 nan 8.190 nan 0.000 0.440 47 V N 3.885 123.877 119.914 0.130 0.000 2.325 47 V HA 0.253 4.374 4.120 0.003 0.000 0.280 47 V C 0.751 177.004 176.094 0.265 0.000 1.016 47 V CA -0.098 62.320 62.300 0.197 0.000 0.818 47 V CB 1.456 33.368 31.823 0.149 0.000 1.019 47 V HN 0.998 nan 8.190 nan 0.000 0.434 48 S N 2.177 118.094 115.700 0.361 0.000 2.710 48 S HA 0.261 4.733 4.470 0.003 0.000 0.224 48 S C 0.820 175.654 174.600 0.390 0.000 0.948 48 S CA 0.135 58.584 58.200 0.414 0.000 0.949 48 S CB 0.231 63.780 63.200 0.581 0.000 0.778 48 S HN 0.844 nan 8.310 nan 0.000 0.498 49 G N 0.246 109.218 108.800 0.286 0.000 2.557 49 G HA2 0.413 4.375 3.960 0.003 0.000 0.302 49 G HA3 0.413 4.375 3.960 0.003 0.000 0.302 49 G C -1.005 173.914 174.900 0.031 0.000 1.311 49 G CA -0.762 44.467 45.100 0.215 0.000 1.030 49 G HN 0.270 nan 8.290 nan 0.000 0.509 50 D N 0.507 120.851 120.400 -0.093 0.000 2.435 50 D HA 0.126 4.768 4.640 0.003 0.000 0.230 50 D C 1.173 177.338 176.300 -0.224 0.000 1.215 50 D CA -0.288 53.548 54.000 -0.273 0.000 0.947 50 D CB 1.412 41.891 40.800 -0.536 0.000 1.048 50 D HN 0.013 nan 8.370 nan 0.000 0.512 51 I N 1.986 122.575 120.570 0.032 0.000 2.163 51 I HA -0.208 3.964 4.170 0.003 0.000 0.243 51 I C 1.306 177.450 176.117 0.045 0.000 1.085 51 I CA 1.153 62.522 61.300 0.115 0.000 1.347 51 I CB -0.373 37.775 38.000 0.246 0.000 1.044 51 I HN 0.239 nan 8.210 nan 0.000 0.408 52 V N -2.271 117.580 119.914 -0.105 0.000 3.093 52 V HA 0.485 4.606 4.120 0.003 0.000 0.320 52 V C 0.755 176.745 176.094 -0.174 0.000 1.093 52 V CA -0.625 61.555 62.300 -0.199 0.000 1.016 52 V CB 1.456 32.945 31.823 -0.557 0.000 1.096 52 V HN 0.162 nan 8.190 nan 0.000 0.452 53 N N -0.085 118.565 118.700 -0.084 0.000 2.387 53 N HA 0.067 4.809 4.740 0.003 0.000 0.176 53 N C 1.067 176.699 175.510 0.203 0.000 1.022 53 N CA 1.663 54.752 53.050 0.064 0.000 0.883 53 N CB 0.184 38.704 38.487 0.054 0.000 1.019 53 N HN 0.788 nan 8.380 nan 0.000 0.435 54 C N -1.158 118.183 119.300 0.069 0.000 3.392 54 C HA 0.571 5.033 4.460 0.003 0.000 0.301 54 C C 1.227 176.247 174.990 0.050 0.000 1.354 54 C CA -0.013 59.051 59.018 0.077 0.000 1.732 54 C CB -0.336 27.428 27.740 0.041 0.000 2.269 54 C HN 0.601 nan 8.230 nan 0.000 0.673 55 G N 1.925 110.728 108.800 0.004 0.000 2.147 55 G HA2 -0.227 3.735 3.960 0.003 0.000 0.244 55 G HA3 -0.227 3.735 3.960 0.003 0.000 0.244 55 G C -0.104 174.865 174.900 0.114 0.000 1.005 55 G CA -0.156 44.996 45.100 0.087 0.000 0.713 55 G HN 0.620 nan 8.290 nan 0.000 0.515 56 R N -0.297 120.203 120.500 -0.000 0.000 2.486 56 R HA 0.444 4.785 4.340 0.003 0.000 0.286 56 R C -1.405 174.907 176.300 0.020 0.000 0.999 56 R CA -1.794 54.323 56.100 0.027 0.000 0.993 56 R CB 1.102 31.397 30.300 -0.007 0.000 1.084 56 R HN -0.004 nan 8.270 nan 0.000 0.487 57 P HA -0.212 nan 4.420 nan 0.000 0.215 57 P C 0.787 177.970 177.300 -0.195 0.000 1.157 57 P CA 1.176 64.261 63.100 -0.024 0.000 0.868 57 P CB 0.219 31.974 31.700 0.091 0.000 0.788 58 E N -0.183 119.956 120.200 -0.101 0.000 2.160 58 E HA -0.221 4.131 4.350 0.003 0.000 0.195 58 E C 1.858 178.357 176.600 -0.168 0.000 0.991 58 E CA 1.138 57.473 56.400 -0.110 0.000 0.810 58 E CB -0.164 29.503 29.700 -0.055 0.000 0.742 58 E HN 0.441 nan 8.360 nan 0.000 0.466 59 E N -0.578 119.503 120.200 -0.199 0.000 2.072 59 E HA -0.170 4.182 4.350 0.003 0.000 0.191 59 E C 1.825 178.193 176.600 -0.388 0.000 0.985 59 E CA 0.802 57.046 56.400 -0.260 0.000 0.801 59 E CB -0.135 29.393 29.700 -0.288 0.000 0.750 59 E HN 0.316 nan 8.360 nan 0.000 0.452 60 Y N 1.449 121.516 120.300 -0.388 0.000 2.421 60 Y HA -0.143 4.408 4.550 0.002 0.000 0.292 60 Y C 2.220 177.779 175.900 -0.569 0.000 1.136 60 Y CA 0.983 58.761 58.100 -0.538 0.000 1.255 60 Y CB -0.090 37.911 38.460 -0.764 0.000 0.991 60 Y HN 0.072 nan 8.280 nan 0.000 0.552 61 Q N -0.901 118.658 119.800 -0.400 0.000 2.083 61 Q HA -0.131 4.211 4.340 0.003 0.000 0.198 61 Q C 2.364 178.246 176.000 -0.196 0.000 0.969 61 Q CA 1.644 57.324 55.803 -0.205 0.000 0.838 61 Q CB -0.315 28.352 28.738 -0.118 0.000 0.900 61 Q HN 0.306 nan 8.270 nan 0.000 0.436 62 V N 1.134 120.897 119.914 -0.250 0.000 2.295 62 V HA -0.290 3.831 4.120 0.003 0.000 0.246 62 V C 2.297 178.031 176.094 -0.599 0.000 1.049 62 V CA 1.884 63.999 62.300 -0.308 0.000 1.024 62 V CB -0.998 30.692 31.823 -0.221 0.000 0.648 62 V HN 0.405 nan 8.190 nan 0.000 0.447 63 A N -0.311 122.036 122.820 -0.788 0.000 1.908 63 A HA -0.261 4.060 4.320 0.003 0.000 0.218 63 A C 2.440 179.704 177.584 -0.533 0.000 1.181 63 A CA 1.979 53.365 52.037 -1.085 0.000 0.627 63 A CB -0.591 18.045 19.000 -0.607 0.000 0.818 63 A HN 0.411 nan 8.150 nan 0.000 0.445 64 R N -0.701 119.626 120.500 -0.289 0.000 2.092 64 R HA -0.137 4.205 4.340 0.003 0.000 0.231 64 R C 2.393 178.606 176.300 -0.144 0.000 1.119 64 R CA 1.687 57.699 56.100 -0.146 0.000 0.970 64 R CB -0.279 30.011 30.300 -0.017 0.000 0.864 64 R HN 0.773 nan 8.270 nan 0.000 0.440 65 Q N 0.173 119.870 119.800 -0.170 0.000 2.062 65 Q HA -0.079 4.263 4.340 0.003 0.000 0.196 65 Q C 2.186 178.112 176.000 -0.123 0.000 0.967 65 Q CA 1.087 56.817 55.803 -0.122 0.000 0.832 65 Q CB 0.071 28.746 28.738 -0.105 0.000 0.899 65 Q HN 0.344 nan 8.270 nan 0.000 0.442 66 I N 0.687 121.142 120.570 -0.191 0.000 2.163 66 I HA -0.291 3.881 4.170 0.003 0.000 0.240 66 I C 2.259 178.346 176.117 -0.049 0.000 1.081 66 I CA 0.865 62.103 61.300 -0.103 0.000 1.353 66 I CB -0.166 37.789 38.000 -0.075 0.000 1.054 66 I HN 0.225 nan 8.210 nan 0.000 0.407 67 L N 0.361 121.526 121.223 -0.097 0.000 2.131 67 L HA -0.115 4.226 4.340 0.003 0.000 0.210 67 L C 2.628 179.479 176.870 -0.032 0.000 1.092 67 L CA 1.291 56.119 54.840 -0.020 0.000 0.759 67 L CB -1.156 40.886 42.059 -0.027 0.000 0.903 67 L HN 0.335 nan 8.230 nan 0.000 0.435 68 G N -0.021 108.740 108.800 -0.065 0.000 2.450 68 G HA2 -0.286 3.676 3.960 0.003 0.000 0.220 68 G HA3 -0.286 3.676 3.960 0.003 0.000 0.220 68 G C 1.738 176.614 174.900 -0.040 0.000 1.130 68 G CA 1.039 46.105 45.100 -0.056 0.000 0.760 68 G HN 0.523 nan 8.290 nan 0.000 0.557 69 S N -0.341 115.341 115.700 -0.029 0.000 2.522 69 S HA 0.256 4.728 4.470 0.003 0.000 0.227 69 S C 1.042 175.637 174.600 -0.008 0.000 0.986 69 S CA -0.414 57.774 58.200 -0.021 0.000 0.929 69 S CB -0.219 62.973 63.200 -0.013 0.000 0.769 69 S HN 0.197 nan 8.310 nan 0.000 0.529 70 L N 2.564 123.800 121.223 0.021 0.000 2.485 70 L HA 0.135 4.477 4.340 0.003 0.000 0.275 70 L C 0.260 177.115 176.870 -0.024 0.000 1.207 70 L CA -0.248 54.635 54.840 0.070 0.000 0.855 70 L CB 0.146 42.297 42.059 0.153 0.000 1.114 70 L HN 0.217 nan 8.230 nan 0.000 0.485 71 N N 3.256 121.842 118.700 -0.190 0.000 2.920 71 N HA 0.244 4.986 4.740 0.003 0.000 0.310 71 N C -1.466 173.597 175.510 -0.745 0.000 1.384 71 N CA 0.009 52.803 53.050 -0.427 0.000 1.083 71 N CB 0.096 38.322 38.487 -0.435 0.000 1.389 71 N HN 0.360 nan 8.380 nan 0.000 0.521 72 Y N -0.620 119.653 120.300 -0.045 0.000 2.581 72 Y HA 0.380 4.931 4.550 0.002 0.000 0.337 72 Y C -2.168 173.677 175.900 -0.091 0.000 1.108 72 Y CA -2.157 55.913 58.100 -0.051 0.000 1.033 72 Y CB 1.087 39.521 38.460 -0.043 0.000 1.318 72 Y HN -0.007 nan 8.280 nan 0.000 0.459 73 P HA 0.132 nan 4.420 nan 0.000 0.265 73 P C -0.931 176.221 177.300 -0.248 0.000 1.193 73 P CA 0.335 63.358 63.100 -0.127 0.000 0.765 73 P CB 0.823 32.443 31.700 -0.134 0.000 0.823 74 L N 3.352 124.353 121.223 -0.371 0.000 2.325 74 L HA 0.432 4.774 4.340 0.003 0.000 0.278 74 L C -0.315 176.141 176.870 -0.691 0.000 1.023 74 L CA -0.951 53.669 54.840 -0.366 0.000 0.811 74 L CB 0.964 42.911 42.059 -0.186 0.000 1.249 74 L HN 0.316 nan 8.230 nan 0.000 0.431 75 Y N 3.124 123.282 120.300 -0.237 0.000 2.328 75 Y HA 0.598 5.150 4.550 0.003 0.000 0.336 75 Y C -0.324 175.391 175.900 -0.308 0.000 0.960 75 Y CA -0.557 57.253 58.100 -0.484 0.000 1.134 75 Y CB 1.503 39.291 38.460 -1.119 0.000 1.166 75 Y HN 0.283 nan 8.280 nan 0.000 0.464 76 L N 5.835 127.040 121.223 -0.029 0.000 2.365 76 L HA 0.747 5.089 4.340 0.003 0.000 0.273 76 L C -0.592 176.476 176.870 0.331 0.000 1.000 76 L CA -1.051 53.888 54.840 0.165 0.000 0.819 76 L CB 2.082 44.223 42.059 0.136 0.000 1.284 76 L HN 0.581 nan 8.230 nan 0.000 0.418 77 I N -0.026 120.780 120.570 0.394 0.000 2.769 77 I HA 0.710 4.882 4.170 0.003 0.000 0.298 77 I C -2.800 173.364 176.117 0.078 0.000 1.128 77 I CA -2.505 58.932 61.300 0.229 0.000 1.031 77 I CB 2.345 40.489 38.000 0.239 0.000 1.235 77 I HN 0.235 nan 8.210 nan 0.000 0.423 78 P HA 0.457 nan 4.420 nan 0.000 0.276 78 P C -0.353 176.831 177.300 -0.194 0.000 1.261 78 P CA -0.149 62.668 63.100 -0.471 0.000 0.800 78 P CB 1.062 32.314 31.700 -0.747 0.000 1.066 79 G N -0.055 108.589 108.800 -0.260 0.000 3.015 79 G HA2 0.251 4.212 3.960 0.003 0.000 0.281 79 G HA3 0.251 4.212 3.960 0.003 0.000 0.281 79 G C 0.660 175.456 174.900 -0.174 0.000 1.386 79 G CA -0.686 44.030 45.100 -0.640 0.000 0.959 79 G HN 0.490 nan 8.290 nan 0.000 0.522 80 N N -0.535 118.163 118.700 -0.004 0.000 2.192 80 N HA -0.197 4.545 4.740 0.003 0.000 0.188 80 N C 1.099 176.646 175.510 0.063 0.000 1.013 80 N CA 1.548 54.699 53.050 0.168 0.000 0.863 80 N CB -0.413 38.280 38.487 0.344 0.000 0.990 80 N HN 0.632 nan 8.380 nan 0.000 0.430 81 H N -0.031 119.057 119.070 0.031 0.000 2.548 81 H HA 0.142 4.699 4.556 0.002 0.000 0.268 81 H C -0.107 175.240 175.328 0.032 0.000 0.975 81 H CA 0.147 56.217 56.048 0.036 0.000 1.195 81 H CB 0.359 30.114 29.762 -0.012 0.000 1.397 81 H HN 0.318 nan 8.280 nan 0.000 0.572 82 D N 1.016 121.505 120.400 0.148 0.000 2.354 82 D HA 0.009 4.650 4.640 0.003 0.000 0.247 82 D C 0.089 176.521 176.300 0.221 0.000 1.138 82 D CA 0.169 54.319 54.000 0.250 0.000 0.958 82 D CB 1.510 42.485 40.800 0.291 0.000 1.144 82 D HN 0.226 nan 8.370 nan 0.000 0.458 83 D N 0.830 121.434 120.400 0.340 0.000 2.425 83 D HA 0.081 4.723 4.640 0.003 0.000 0.240 83 D C 0.456 176.853 176.300 0.162 0.000 1.080 83 D CA -0.436 53.692 54.000 0.213 0.000 0.836 83 D CB 1.138 42.076 40.800 0.230 0.000 1.125 83 D HN 0.130 nan 8.370 nan 0.000 0.525 84 K N 2.186 122.625 120.400 0.064 0.000 2.034 84 K HA -0.222 4.100 4.320 0.003 0.000 0.214 84 K C 2.009 178.633 176.600 0.040 0.000 1.051 84 K CA 2.066 58.356 56.287 0.005 0.000 0.931 84 K CB -0.078 32.403 32.500 -0.033 0.000 0.715 84 K HN 0.502 nan 8.250 nan 0.000 0.446 85 A N 1.167 124.006 122.820 0.032 0.000 1.859 85 A HA -0.201 4.121 4.320 0.003 0.000 0.217 85 A C 2.207 179.793 177.584 0.003 0.000 1.198 85 A CA 1.661 53.710 52.037 0.020 0.000 0.629 85 A CB -0.862 18.151 19.000 0.023 0.000 0.830 85 A HN 0.222 nan 8.150 nan 0.000 0.446 86 L N -2.314 118.901 121.223 -0.013 0.000 2.093 86 L HA -0.124 4.217 4.340 0.003 0.000 0.208 86 L C 2.479 179.073 176.870 -0.460 0.000 1.085 86 L CA 1.370 56.143 54.840 -0.111 0.000 0.755 86 L CB -0.484 41.558 42.059 -0.028 0.000 0.904 86 L HN 0.548 nan 8.230 nan 0.000 0.435 87 F N 0.570 120.106 119.950 -0.690 0.000 2.065 87 F HA -0.335 4.194 4.527 0.004 0.000 0.298 87 F C 2.335 177.977 175.800 -0.263 0.000 1.112 87 F CA 1.758 59.410 58.000 -0.580 0.000 1.212 87 F CB -0.060 38.837 39.000 -0.172 0.000 0.975 87 F HN -0.060 nan 8.300 nan 0.000 0.476 88 L N 0.672 122.000 121.223 0.176 0.000 2.083 88 L HA -0.192 4.150 4.340 0.003 0.000 0.209 88 L C 2.351 179.196 176.870 -0.043 0.000 1.083 88 L CA 1.964 56.860 54.840 0.094 0.000 0.752 88 L CB -0.872 41.228 42.059 0.069 0.000 0.899 88 L HN 0.310 nan 8.230 nan 0.000 0.433 89 E N -1.638 118.508 120.200 -0.088 0.000 2.072 89 E HA -0.241 4.111 4.350 0.003 0.000 0.191 89 E C 1.909 178.341 176.600 -0.280 0.000 0.985 89 E CA 1.531 57.821 56.400 -0.183 0.000 0.801 89 E CB -0.134 29.438 29.700 -0.214 0.000 0.750 89 E HN 0.638 nan 8.360 nan 0.000 0.452 90 Y N -0.487 119.672 120.300 -0.235 0.000 2.436 90 Y HA 0.097 4.648 4.550 0.003 0.000 0.288 90 Y C 1.948 177.721 175.900 -0.212 0.000 1.112 90 Y CA 0.521 58.500 58.100 -0.202 0.000 1.220 90 Y CB 0.445 38.789 38.460 -0.193 0.000 1.073 90 Y HN 0.002 nan 8.280 nan 0.000 0.552 91 L N -0.834 120.296 121.223 -0.156 0.000 2.470 91 L HA -0.000 4.341 4.340 0.003 0.000 0.219 91 L C 2.309 179.082 176.870 -0.162 0.000 1.071 91 L CA 0.198 54.895 54.840 -0.238 0.000 0.850 91 L CB -0.312 41.408 42.059 -0.565 0.000 1.040 91 L HN 0.102 nan 8.230 nan 0.000 0.475 92 Q N 1.636 121.374 119.800 -0.104 0.000 2.133 92 Q HA -0.219 4.123 4.340 0.003 0.000 0.208 92 Q C -0.586 175.379 176.000 -0.059 0.000 0.991 92 Q CA 2.273 58.051 55.803 -0.043 0.000 0.867 92 Q CB -1.144 27.580 28.738 -0.022 0.000 0.911 92 Q HN 0.297 nan 8.270 nan 0.000 0.417 93 P HA -0.132 nan 4.420 nan 0.000 0.216 93 P C 1.169 178.424 177.300 -0.075 0.000 1.150 93 P CA 1.193 64.251 63.100 -0.071 0.000 0.843 93 P CB -0.216 31.438 31.700 -0.076 0.000 0.787 94 L N -2.646 118.523 121.223 -0.089 0.000 2.552 94 L HA 0.028 4.369 4.340 0.003 0.000 0.227 94 L C 0.891 177.687 176.870 -0.123 0.000 1.146 94 L CA 0.332 55.111 54.840 -0.102 0.000 0.858 94 L CB -0.122 41.872 42.059 -0.107 0.000 0.969 94 L HN 0.051 nan 8.230 nan 0.000 0.451 95 C N -0.140 119.101 119.300 -0.099 0.000 3.432 95 C HA 0.313 4.775 4.460 0.003 0.000 0.242 95 C C -1.538 173.432 174.990 -0.033 0.000 1.152 95 C CA -1.051 57.910 59.018 -0.096 0.000 1.242 95 C CB 0.123 27.816 27.740 -0.078 0.000 1.802 95 C HN 0.066 nan 8.230 nan 0.000 0.577 96 P HA -0.170 nan 4.420 nan 0.000 0.218 96 P C 1.549 178.861 177.300 0.021 0.000 1.148 96 P CA 1.370 64.465 63.100 -0.008 0.000 0.822 96 P CB 0.011 31.703 31.700 -0.012 0.000 0.784 97 Q N -0.479 119.349 119.800 0.047 0.000 2.373 97 Q HA 0.020 4.362 4.340 0.003 0.000 0.206 97 Q C 1.626 177.666 176.000 0.067 0.000 0.942 97 Q CA 0.433 56.280 55.803 0.072 0.000 0.953 97 Q CB -0.964 27.843 28.738 0.116 0.000 1.022 97 Q HN 0.311 nan 8.270 nan 0.000 0.502 98 L N 0.318 121.574 121.223 0.055 0.000 2.042 98 L HA -0.112 4.230 4.340 0.003 0.000 0.210 98 L C 1.375 178.252 176.870 0.012 0.000 1.076 98 L CA 1.551 56.420 54.840 0.048 0.000 0.749 98 L CB -0.475 41.641 42.059 0.095 0.000 0.893 98 L HN 0.618 nan 8.230 nan 0.000 0.432 99 G N -2.029 106.781 108.800 0.016 0.000 2.301 99 G HA2 -0.207 3.754 3.960 0.003 0.000 0.194 99 G HA3 -0.207 3.754 3.960 0.003 0.000 0.194 99 G C 0.187 175.087 174.900 0.001 0.000 1.266 99 G CA -0.057 45.045 45.100 0.003 0.000 1.210 99 G HN -0.058 nan 8.290 nan 0.000 0.524 100 S N -0.708 114.988 115.700 -0.006 0.000 2.679 100 S HA 0.285 4.756 4.470 0.003 0.000 0.258 100 S C -0.374 174.219 174.600 -0.011 0.000 1.068 100 S CA 1.097 59.292 58.200 -0.008 0.000 1.115 100 S CB 0.234 63.430 63.200 -0.007 0.000 1.078 100 S HN 0.765 nan 8.310 nan 0.000 0.603 101 D N 1.388 121.779 120.400 -0.016 0.000 2.441 101 D HA 0.611 5.252 4.640 0.003 0.000 0.231 101 D C 0.886 177.171 176.300 -0.024 0.000 1.073 101 D CA -0.017 53.972 54.000 -0.019 0.000 0.850 101 D CB 1.474 42.261 40.800 -0.022 0.000 1.062 101 D HN 0.120 nan 8.370 nan 0.000 0.524 102 A N 4.145 126.955 122.820 -0.017 0.000 2.032 102 A HA -0.237 4.084 4.320 0.003 0.000 0.221 102 A C 1.652 179.214 177.584 -0.037 0.000 1.165 102 A CA 1.487 53.513 52.037 -0.019 0.000 0.645 102 A CB -0.483 18.513 19.000 -0.007 0.000 0.807 102 A HN 0.731 nan 8.150 nan 0.000 0.453 103 N N -0.849 117.833 118.700 -0.030 0.000 2.412 103 N HA 0.022 4.764 4.740 0.003 0.000 0.184 103 N C -0.319 175.166 175.510 -0.041 0.000 1.101 103 N CA 0.501 53.533 53.050 -0.029 0.000 0.881 103 N CB 0.090 38.568 38.487 -0.015 0.000 0.969 103 N HN 0.586 nan 8.380 nan 0.000 0.459 104 N N 0.142 118.806 118.700 -0.061 0.000 2.646 104 N HA 0.222 4.963 4.740 0.003 0.000 0.303 104 N C -1.262 174.163 175.510 -0.140 0.000 1.921 104 N CA -0.142 52.848 53.050 -0.099 0.000 0.872 104 N CB 0.749 39.184 38.487 -0.087 0.000 1.327 104 N HN -0.023 nan 8.380 nan 0.000 0.492 105 M N 2.045 121.569 119.600 -0.127 0.000 2.143 105 M HA 0.321 4.802 4.480 0.003 0.000 0.348 105 M C 0.049 176.247 176.300 -0.170 0.000 1.375 105 M CA 0.240 55.468 55.300 -0.121 0.000 1.124 105 M CB 0.239 32.780 32.600 -0.097 0.000 1.669 105 M HN 0.307 nan 8.290 nan 0.000 0.469 106 R N 2.964 123.329 120.500 -0.224 0.000 2.709 106 R HA 0.806 5.147 4.340 0.003 0.000 0.270 106 R C -1.743 174.399 176.300 -0.264 0.000 1.038 106 R CA -1.076 54.819 56.100 -0.342 0.000 0.872 106 R CB 1.064 30.883 30.300 -0.802 0.000 1.259 106 R HN 0.879 nan 8.270 nan 0.000 0.473 107 C N -0.580 118.690 119.300 -0.050 0.000 3.292 107 C HA 0.925 5.387 4.460 0.003 0.000 0.338 107 C C -0.823 174.499 174.990 0.553 0.000 1.323 107 C CA -0.344 58.814 59.018 0.234 0.000 1.232 107 C CB 1.261 29.128 27.740 0.211 0.000 1.517 107 C HN 1.199 nan 8.230 nan 0.000 0.470 108 A N 0.921 124.068 122.820 0.546 0.000 2.325 108 A HA 0.885 5.207 4.320 0.003 0.000 0.333 108 A C -0.821 176.910 177.584 0.244 0.000 1.155 108 A CA -0.552 51.711 52.037 0.378 0.000 0.814 108 A CB 1.141 20.279 19.000 0.230 0.000 1.206 108 A HN 1.723 nan 8.150 nan 0.000 0.482 109 V N 1.823 121.845 119.914 0.180 0.000 2.483 109 V HA 0.319 4.441 4.120 0.003 0.000 0.297 109 V C -0.679 175.445 176.094 0.050 0.000 1.027 109 V CA -0.198 62.165 62.300 0.105 0.000 0.855 109 V CB 1.657 33.531 31.823 0.085 0.000 0.995 109 V HN 0.981 nan 8.190 nan 0.000 0.424 110 D N 1.840 122.232 120.400 -0.014 0.000 2.755 110 D HA 0.232 4.874 4.640 0.003 0.000 0.257 110 D C 0.718 176.941 176.300 -0.129 0.000 1.291 110 D CA 0.048 54.023 54.000 -0.041 0.000 0.836 110 D CB 0.471 41.253 40.800 -0.029 0.000 1.059 110 D HN 0.510 nan 8.370 nan 0.000 0.486 111 D N -0.604 119.602 120.400 -0.322 0.000 2.271 111 D HA 0.045 4.687 4.640 0.003 0.000 0.206 111 D C 0.180 176.141 176.300 -0.565 0.000 0.967 111 D CA 0.607 54.259 54.000 -0.579 0.000 0.867 111 D CB 0.344 40.543 40.800 -1.001 0.000 0.960 111 D HN 0.230 nan 8.370 nan 0.000 0.509 112 F N -0.286 119.716 119.950 0.085 0.000 2.557 112 F HA 0.558 5.086 4.527 0.002 0.000 0.336 112 F C 1.614 177.462 175.800 0.081 0.000 1.058 112 F CA -1.305 56.746 58.000 0.084 0.000 0.988 112 F CB 0.503 39.563 39.000 0.101 0.000 1.275 112 F HN -0.260 nan 8.300 nan 0.000 0.488 113 A N -0.335 122.654 122.820 0.281 0.000 1.986 113 A HA -0.063 4.259 4.320 0.003 0.000 0.220 113 A C 0.837 178.536 177.584 0.190 0.000 1.171 113 A CA 1.668 53.816 52.037 0.184 0.000 0.640 113 A CB -1.183 17.911 19.000 0.156 0.000 0.811 113 A HN 0.639 nan 8.150 nan 0.000 0.451 114 T N 0.671 115.392 114.554 0.279 0.000 2.770 114 T HA 0.488 4.840 4.350 0.003 0.000 0.283 114 T C -0.040 174.814 174.700 0.255 0.000 0.988 114 T CA -0.689 61.568 62.100 0.262 0.000 0.957 114 T CB 1.200 70.320 68.868 0.420 0.000 0.930 114 T HN 0.618 nan 8.240 nan 0.000 0.443 115 R N 3.073 123.642 120.500 0.114 0.000 2.543 115 R HA 0.517 4.858 4.340 0.003 0.000 0.277 115 R C -0.863 175.469 176.300 0.053 0.000 1.074 115 R CA -0.521 55.628 56.100 0.082 0.000 1.076 115 R CB 0.136 30.431 30.300 -0.009 0.000 0.993 115 R HN 0.500 nan 8.270 nan 0.000 0.459 116 L N 4.098 125.380 121.223 0.098 0.000 2.307 116 L HA 0.462 4.804 4.340 0.003 0.000 0.284 116 L C -0.480 176.311 176.870 -0.131 0.000 1.023 116 L CA -0.938 53.903 54.840 0.002 0.000 0.810 116 L CB 1.271 43.436 42.059 0.176 0.000 1.231 116 L HN 0.522 nan 8.230 nan 0.000 0.423 117 L N 3.508 124.559 121.223 -0.287 0.000 2.349 117 L HA 0.524 4.865 4.340 0.003 0.000 0.278 117 L C -1.090 175.675 176.870 -0.175 0.000 0.996 117 L CA -0.255 54.537 54.840 -0.079 0.000 0.825 117 L CB 1.488 43.547 42.059 -0.000 0.000 1.243 117 L HN 0.375 nan 8.230 nan 0.000 0.412 118 F N 4.644 124.760 119.950 0.277 0.000 2.444 118 F HA 0.667 5.196 4.527 0.004 0.000 0.342 118 F C 0.295 176.146 175.800 0.084 0.000 1.121 118 F CA -0.744 57.382 58.000 0.210 0.000 0.997 118 F CB 1.496 40.590 39.000 0.156 0.000 1.130 118 F HN 0.272 nan 8.300 nan 0.000 0.454 119 I N -1.254 119.451 120.570 0.224 0.000 3.074 119 I HA 0.657 4.829 4.170 0.003 0.000 0.310 119 I C -1.488 174.672 176.117 0.072 0.000 1.153 119 I CA -1.026 60.318 61.300 0.074 0.000 0.993 119 I CB 2.304 40.345 38.000 0.069 0.000 1.237 119 I HN 0.255 nan 8.210 nan 0.000 0.443 120 D N 2.008 122.409 120.400 0.002 0.000 2.373 120 D HA 0.309 4.951 4.640 0.003 0.000 0.227 120 D C 0.565 176.892 176.300 0.045 0.000 1.091 120 D CA -0.309 53.691 54.000 0.000 0.000 0.840 120 D CB 1.590 42.346 40.800 -0.074 0.000 1.060 120 D HN 0.664 nan 8.370 nan 0.000 0.502 121 S N 1.510 117.285 115.700 0.125 0.000 2.556 121 S HA 0.071 4.542 4.470 0.003 0.000 0.216 121 S C 0.702 175.382 174.600 0.134 0.000 0.970 121 S CA -0.370 57.915 58.200 0.141 0.000 0.912 121 S CB -0.283 63.059 63.200 0.238 0.000 0.790 121 S HN 0.348 nan 8.310 nan 0.000 0.504 122 S N 1.467 117.265 115.700 0.163 0.000 2.584 122 S HA 0.558 5.029 4.470 0.003 0.000 0.273 122 S C -0.295 174.349 174.600 0.074 0.000 1.311 122 S CA -0.800 57.500 58.200 0.167 0.000 1.034 122 S CB 1.148 64.426 63.200 0.129 0.000 0.939 122 S HN 0.461 nan 8.310 nan 0.000 0.513 123 R N 1.155 121.687 120.500 0.053 0.000 2.561 123 R HA 0.579 4.921 4.340 0.003 0.000 0.297 123 R C -0.379 175.921 176.300 0.000 0.000 0.969 123 R CA -0.660 55.453 56.100 0.021 0.000 0.879 123 R CB 1.789 32.093 30.300 0.007 0.000 1.178 123 R HN 0.935 nan 8.270 nan 0.000 0.445 124 A N 1.354 124.164 122.820 -0.017 0.000 2.498 124 A HA 0.396 4.718 4.320 0.003 0.000 0.239 124 A C 1.132 178.700 177.584 -0.027 0.000 1.068 124 A CA 0.888 52.917 52.037 -0.014 0.000 0.766 124 A CB -0.041 18.950 19.000 -0.016 0.000 1.003 124 A HN 1.104 nan 8.150 nan 0.000 0.497 125 G N 0.338 109.130 108.800 -0.014 0.000 2.155 125 G HA2 -0.098 3.863 3.960 0.003 0.000 0.257 125 G HA3 -0.098 3.863 3.960 0.003 0.000 0.257 125 G C 0.423 175.313 174.900 -0.017 0.000 0.983 125 G CA 1.166 46.255 45.100 -0.019 0.000 0.676 125 G HN 1.898 nan 8.290 nan 0.000 0.528 126 T N -2.215 112.336 114.554 -0.006 0.000 2.843 126 T HA 0.631 4.983 4.350 0.003 0.000 0.302 126 T C 1.149 175.880 174.700 0.052 0.000 1.232 126 T CA 0.772 62.878 62.100 0.011 0.000 1.009 126 T CB 1.473 70.337 68.868 -0.007 0.000 1.254 126 T HN 0.195 nan 8.240 nan 0.000 0.504 127 S N 0.584 116.337 115.700 0.089 0.000 2.478 127 S HA 0.179 4.651 4.470 0.003 0.000 0.222 127 S C 0.583 175.331 174.600 0.248 0.000 1.008 127 S CA 0.238 58.553 58.200 0.192 0.000 0.928 127 S CB -0.009 63.316 63.200 0.209 0.000 0.781 127 S HN 0.537 nan 8.310 nan 0.000 0.518 128 K N 1.654 122.116 120.400 0.103 0.000 2.258 128 K HA 0.343 4.664 4.320 0.003 0.000 0.264 128 K C 0.515 176.935 176.600 -0.300 0.000 1.007 128 K CA -0.157 56.129 56.287 -0.002 0.000 0.941 128 K CB 0.235 32.753 32.500 0.031 0.000 0.966 128 K HN 0.173 nan 8.250 nan 0.000 0.480 129 G N 1.147 109.553 108.800 -0.655 0.000 2.444 129 G HA2 0.195 4.157 3.960 0.003 0.000 0.268 129 G HA3 0.195 4.157 3.960 0.003 0.000 0.268 129 G C -1.376 173.413 174.900 -0.185 0.000 1.203 129 G CA -0.594 43.941 45.100 -0.942 0.000 0.835 129 G HN 0.653 nan 8.290 nan 0.000 0.543 130 W N 3.347 124.470 121.300 -0.295 0.000 3.097 130 W HA 0.497 5.159 4.660 0.002 0.000 0.335 130 W C -1.866 174.580 176.519 -0.121 0.000 1.114 130 W CA -0.860 56.384 57.345 -0.168 0.000 1.231 130 W CB 1.516 30.903 29.460 -0.121 0.000 1.388 130 W HN 0.277 nan 8.180 nan 0.000 0.485 131 L N 5.955 126.777 121.223 -0.668 0.000 2.257 131 L HA 0.245 4.586 4.340 0.003 0.000 0.290 131 L C 1.131 177.654 176.870 -0.578 0.000 1.044 131 L CA -0.300 54.258 54.840 -0.468 0.000 0.810 131 L CB 1.488 43.298 42.059 -0.416 0.000 1.193 131 L HN 0.354 nan 8.230 nan 0.000 0.425 132 T N -2.417 112.066 114.554 -0.119 0.000 2.899 132 T HA 0.053 4.404 4.350 0.003 0.000 0.295 132 T C 0.801 175.509 174.700 0.013 0.000 1.033 132 T CA -0.632 61.526 62.100 0.096 0.000 1.084 132 T CB 1.490 70.477 68.868 0.198 0.000 0.979 132 T HN 0.618 nan 8.240 nan 0.000 0.532 133 D N 0.699 121.141 120.400 0.070 0.000 2.158 133 D HA -0.188 4.454 4.640 0.003 0.000 0.197 133 D C 2.057 178.393 176.300 0.059 0.000 0.995 133 D CA 1.566 55.593 54.000 0.045 0.000 0.846 133 D CB 0.128 40.971 40.800 0.071 0.000 0.941 133 D HN 0.768 nan 8.370 nan 0.000 0.456 134 E N -0.457 119.786 120.200 0.072 0.000 2.150 134 E HA -0.138 4.214 4.350 0.003 0.000 0.193 134 E C 2.007 178.671 176.600 0.107 0.000 0.985 134 E CA 1.112 57.562 56.400 0.083 0.000 0.814 134 E CB -0.877 28.861 29.700 0.064 0.000 0.752 134 E HN 0.280 nan 8.360 nan 0.000 0.466 135 T N 2.352 116.948 114.554 0.069 0.000 2.708 135 T HA -0.087 4.265 4.350 0.003 0.000 0.266 135 T C 2.014 176.803 174.700 0.149 0.000 1.037 135 T CA 1.171 63.321 62.100 0.083 0.000 1.146 135 T CB -0.087 68.789 68.868 0.013 0.000 0.865 135 T HN 0.064 nan 8.240 nan 0.000 0.435 136 I N 2.365 122.975 120.570 0.066 0.000 2.179 136 I HA -0.150 4.021 4.170 0.003 0.000 0.242 136 I C 2.878 179.049 176.117 0.089 0.000 1.088 136 I CA 1.751 63.080 61.300 0.049 0.000 1.357 136 I CB -1.609 36.382 38.000 -0.015 0.000 1.051 136 I HN 0.363 nan 8.210 nan 0.000 0.409 137 S N -0.257 115.504 115.700 0.102 0.000 2.383 137 S HA -0.245 4.226 4.470 0.003 0.000 0.227 137 S C 1.933 176.612 174.600 0.132 0.000 1.026 137 S CA 0.710 58.969 58.200 0.098 0.000 0.981 137 S CB -1.153 62.098 63.200 0.085 0.000 0.818 137 S HN 0.591 nan 8.310 nan 0.000 0.472 138 W N 1.613 122.914 121.300 0.002 0.000 2.358 138 W HA -0.002 4.660 4.660 0.004 0.000 0.303 138 W C 1.767 178.273 176.519 -0.021 0.000 1.208 138 W CA 0.793 58.138 57.345 -0.000 0.000 1.274 138 W CB -0.441 29.022 29.460 0.005 0.000 1.138 138 W HN 0.244 nan 8.180 nan 0.000 0.515 139 L N 1.192 122.497 121.223 0.137 0.000 2.017 139 L HA -0.204 4.138 4.340 0.003 0.000 0.208 139 L C 2.346 179.078 176.870 -0.229 0.000 1.073 139 L CA 2.191 56.979 54.840 -0.087 0.000 0.745 139 L CB -1.488 40.606 42.059 0.058 0.000 0.894 139 L HN 0.127 nan 8.230 nan 0.000 0.432 140 E N -0.951 119.203 120.200 -0.078 0.000 2.058 140 E HA -0.254 4.098 4.350 0.003 0.000 0.194 140 E C 2.196 178.741 176.600 -0.092 0.000 0.997 140 E CA 1.262 57.658 56.400 -0.007 0.000 0.801 140 E CB -0.281 29.479 29.700 0.100 0.000 0.746 140 E HN 0.539 nan 8.360 nan 0.000 0.450 141 A N 1.422 124.173 122.820 -0.116 0.000 1.865 141 A HA -0.252 4.070 4.320 0.003 0.000 0.217 141 A C 2.181 179.617 177.584 -0.248 0.000 1.191 141 A CA 1.363 53.334 52.037 -0.111 0.000 0.623 141 A CB -0.445 18.471 19.000 -0.141 0.000 0.826 141 A HN 0.119 nan 8.150 nan 0.000 0.444 142 Q N -0.381 119.116 119.800 -0.504 0.000 2.061 142 Q HA -0.138 4.204 4.340 0.003 0.000 0.204 142 Q C 2.207 177.930 176.000 -0.463 0.000 0.984 142 Q CA 1.520 56.977 55.803 -0.577 0.000 0.846 142 Q CB -0.479 27.715 28.738 -0.907 0.000 0.902 142 Q HN 0.732 nan 8.270 nan 0.000 0.421 143 L N -0.695 120.174 121.223 -0.590 0.000 2.109 143 L HA -0.140 4.202 4.340 0.003 0.000 0.207 143 L C 2.268 178.754 176.870 -0.640 0.000 1.086 143 L CA 0.642 54.975 54.840 -0.845 0.000 0.760 143 L CB -0.394 40.669 42.059 -1.660 0.000 0.910 143 L HN 0.113 nan 8.230 nan 0.000 0.437 144 F N 1.283 120.925 119.950 -0.513 0.000 2.098 144 F HA -0.186 4.342 4.527 0.003 0.000 0.294 144 F C 2.450 178.196 175.800 -0.089 0.000 1.107 144 F CA 1.679 59.633 58.000 -0.076 0.000 1.234 144 F CB -0.193 38.846 39.000 0.064 0.000 1.002 144 F HN -0.034 nan 8.300 nan 0.000 0.472 145 E N -0.225 119.819 120.200 -0.260 0.000 2.265 145 E HA -0.063 4.289 4.350 0.003 0.000 0.196 145 E C 2.303 178.742 176.600 -0.267 0.000 0.996 145 E CA 1.153 57.361 56.400 -0.321 0.000 0.832 145 E CB -0.717 28.862 29.700 -0.202 0.000 0.756 145 E HN 0.480 nan 8.360 nan 0.000 0.491 146 G N -0.928 107.728 108.800 -0.240 0.000 2.551 146 G HA2 0.164 4.125 3.960 0.003 0.000 0.216 146 G HA3 0.164 4.125 3.960 0.003 0.000 0.216 146 G C 1.078 175.893 174.900 -0.142 0.000 1.137 146 G CA 0.441 45.430 45.100 -0.185 0.000 0.798 146 G HN 0.566 nan 8.290 nan 0.000 0.536 147 G N 0.892 109.607 108.800 -0.141 0.000 2.629 147 G HA2 -0.395 3.567 3.960 0.003 0.000 0.313 147 G HA3 -0.395 3.567 3.960 0.003 0.000 0.313 147 G C 0.912 175.803 174.900 -0.014 0.000 1.217 147 G CA 0.759 45.817 45.100 -0.070 0.000 0.994 147 G HN 0.246 nan 8.290 nan 0.000 0.549 148 D N 1.221 121.612 120.400 -0.015 0.000 2.194 148 D HA 0.031 4.672 4.640 0.003 0.000 0.204 148 D C 1.555 177.853 176.300 -0.004 0.000 0.964 148 D CA 0.960 54.962 54.000 0.003 0.000 0.846 148 D CB -0.092 40.709 40.800 0.003 0.000 0.962 148 D HN 0.543 nan 8.370 nan 0.000 0.490 149 K N 2.013 122.402 120.400 -0.017 0.000 2.466 149 K HA -0.001 4.321 4.320 0.003 0.000 0.278 149 K C -2.457 174.132 176.600 -0.019 0.000 1.048 149 K CA -1.035 55.246 56.287 -0.010 0.000 1.088 149 K CB 0.605 33.094 32.500 -0.018 0.000 0.884 149 K HN -0.113 nan 8.250 nan 0.000 0.478 150 P HA 0.079 nan 4.420 nan 0.000 0.272 150 P C -1.469 175.793 177.300 -0.063 0.000 1.240 150 P CA -0.350 62.733 63.100 -0.027 0.000 0.791 150 P CB 1.079 32.780 31.700 0.001 0.000 0.978 151 A N 0.601 123.338 122.820 -0.138 0.000 2.401 151 A HA 0.738 5.059 4.320 0.003 0.000 0.310 151 A C -0.446 176.930 177.584 -0.346 0.000 1.075 151 A CA -0.373 51.543 52.037 -0.201 0.000 0.746 151 A CB 1.165 20.034 19.000 -0.218 0.000 1.277 151 A HN 0.568 nan 8.150 nan 0.000 0.425 152 T N -0.464 113.827 114.554 -0.437 0.000 2.876 152 T HA 0.747 5.098 4.350 0.003 0.000 0.289 152 T C -0.640 173.652 174.700 -0.680 0.000 1.014 152 T CA -0.459 61.217 62.100 -0.708 0.000 0.986 152 T CB 0.753 68.922 68.868 -1.164 0.000 1.021 152 T HN 0.463 nan 8.240 nan 0.000 0.458 153 I N 2.656 122.798 120.570 -0.714 0.000 2.441 153 I HA 0.491 4.663 4.170 0.003 0.000 0.295 153 I C -1.029 174.690 176.117 -0.663 0.000 0.994 153 I CA -1.097 59.882 61.300 -0.536 0.000 1.144 153 I CB 1.529 39.350 38.000 -0.298 0.000 1.314 153 I HN 0.612 nan 8.210 nan 0.000 0.445 154 F N 6.916 126.745 119.950 -0.202 0.000 2.444 154 F HA 0.622 5.151 4.527 0.004 0.000 0.342 154 F C 0.219 176.070 175.800 0.086 0.000 1.121 154 F CA -0.656 57.332 58.000 -0.019 0.000 0.997 154 F CB 1.493 40.488 39.000 -0.010 0.000 1.130 154 F HN 0.280 nan 8.300 nan 0.000 0.454 155 M N 0.562 120.333 119.600 0.284 0.000 2.575 155 M HA 0.481 4.963 4.480 0.003 0.000 0.284 155 M C -0.387 176.077 176.300 0.274 0.000 1.253 155 M CA -0.809 54.635 55.300 0.241 0.000 0.861 155 M CB 2.148 34.830 32.600 0.137 0.000 1.733 155 M HN 0.562 nan 8.290 nan 0.000 0.462 156 H N 0.344 119.512 119.070 0.163 0.000 2.299 156 H HA 0.159 4.717 4.556 0.003 0.000 0.302 156 H C -0.346 174.974 175.328 -0.013 0.000 1.078 156 H CA 2.118 58.210 56.048 0.073 0.000 1.323 156 H CB 0.096 29.847 29.762 -0.018 0.000 1.381 156 H HN 0.712 nan 8.280 nan 0.000 0.498 157 H N 1.105 120.155 119.070 -0.034 0.000 2.502 157 H HA 0.242 4.800 4.556 0.003 0.000 0.327 157 H C -2.199 173.092 175.328 -0.061 0.000 1.099 157 H CA -2.502 53.450 56.048 -0.160 0.000 1.323 157 H CB 0.790 30.448 29.762 -0.174 0.000 1.450 157 H HN 0.311 nan 8.280 nan 0.000 0.502 158 P HA -0.019 nan 4.420 nan 0.000 0.267 158 P C -2.066 175.249 177.300 0.024 0.000 1.209 158 P CA -1.424 61.711 63.100 0.059 0.000 0.763 158 P CB 1.026 32.779 31.700 0.088 0.000 0.816 159 P HA -0.041 nan 4.420 nan 0.000 0.234 159 P C 0.326 177.576 177.300 -0.084 0.000 1.167 159 P CA 1.108 64.156 63.100 -0.086 0.000 0.763 159 P CB 0.152 31.772 31.700 -0.134 0.000 0.835 160 L N -3.995 117.205 121.223 -0.038 0.000 2.415 160 L HA 0.776 5.118 4.340 0.003 0.000 0.256 160 L C -3.072 173.819 176.870 0.036 0.000 1.010 160 L CA -2.862 51.968 54.840 -0.017 0.000 0.826 160 L CB 1.783 43.817 42.059 -0.042 0.000 1.405 160 L HN -0.448 nan 8.230 nan 0.000 0.410 161 P HA 0.152 nan 4.420 nan 0.000 0.268 161 P C -0.147 177.213 177.300 0.100 0.000 1.204 161 P CA -0.004 63.140 63.100 0.072 0.000 0.768 161 P CB 1.165 32.905 31.700 0.066 0.000 0.842 162 L N 1.324 122.621 121.223 0.124 0.000 2.808 162 L HA 0.298 4.640 4.340 0.003 0.000 0.246 162 L C 1.553 178.595 176.870 0.286 0.000 1.153 162 L CA 0.432 55.389 54.840 0.195 0.000 0.956 162 L CB -0.146 42.047 42.059 0.223 0.000 1.270 162 L HN 0.710 nan 8.230 nan 0.000 0.528 163 G N 0.736 109.650 108.800 0.190 0.000 2.157 163 G HA2 -0.337 3.625 3.960 0.003 0.000 0.248 163 G HA3 -0.337 3.625 3.960 0.003 0.000 0.248 163 G C 0.106 175.001 174.900 -0.008 0.000 0.979 163 G CA 0.133 45.389 45.100 0.259 0.000 0.650 163 G HN 0.497 nan 8.290 nan 0.000 0.529 164 N N 0.556 119.076 118.700 -0.301 0.000 2.415 164 N HA 0.573 5.314 4.740 0.003 0.000 0.250 164 N C 1.732 177.074 175.510 -0.281 0.000 1.127 164 N CA 0.664 53.346 53.050 -0.614 0.000 0.945 164 N CB 0.439 38.634 38.487 -0.486 0.000 1.196 164 N HN 0.445 nan 8.380 nan 0.000 0.499 165 A N 3.220 125.883 122.820 -0.261 0.000 1.915 165 A HA -0.299 4.022 4.320 0.003 0.000 0.220 165 A C 2.002 179.525 177.584 -0.102 0.000 1.198 165 A CA 1.672 53.611 52.037 -0.164 0.000 0.647 165 A CB -0.622 18.296 19.000 -0.137 0.000 0.825 165 A HN 0.849 nan 8.150 nan 0.000 0.456 166 Q N -2.065 117.680 119.800 -0.093 0.000 2.096 166 Q HA -0.057 4.284 4.340 0.003 0.000 0.197 166 Q C 1.928 177.913 176.000 -0.024 0.000 0.964 166 Q CA 1.291 57.062 55.803 -0.053 0.000 0.838 166 Q CB -0.079 28.634 28.738 -0.042 0.000 0.906 166 Q HN 0.563 nan 8.270 nan 0.000 0.444 167 M N 0.309 119.888 119.600 -0.034 0.000 2.486 167 M HA -0.010 4.472 4.480 0.003 0.000 0.264 167 M C 1.072 177.426 176.300 0.089 0.000 1.125 167 M CA 0.759 56.075 55.300 0.026 0.000 1.144 167 M CB -0.310 32.295 32.600 0.008 0.000 1.353 167 M HN 0.122 nan 8.290 nan 0.000 0.466 168 D N 0.886 121.306 120.400 0.033 0.000 2.084 168 D HA -0.098 4.544 4.640 0.003 0.000 0.194 168 D C -0.719 175.624 176.300 0.072 0.000 0.990 168 D CA 1.426 55.457 54.000 0.052 0.000 0.826 168 D CB -1.646 39.162 40.800 0.014 0.000 0.971 168 D HN 0.196 nan 8.370 nan 0.000 0.453 169 P HA -0.101 nan 4.420 nan 0.000 0.217 169 P C 1.245 178.606 177.300 0.101 0.000 1.148 169 P CA 1.003 64.140 63.100 0.062 0.000 0.828 169 P CB -0.193 31.532 31.700 0.041 0.000 0.783 170 I N -5.793 114.873 120.570 0.160 0.000 3.884 170 I HA 0.486 4.657 4.170 0.003 0.000 0.330 170 I C 0.740 177.041 176.117 0.307 0.000 1.451 170 I CA -0.825 60.622 61.300 0.246 0.000 1.165 170 I CB -0.326 37.871 38.000 0.329 0.000 1.097 170 I HN -0.242 nan 8.210 nan 0.000 0.404 171 A N 0.838 123.779 122.820 0.202 0.000 2.256 171 A HA 0.193 4.514 4.320 0.003 0.000 0.276 171 A C 0.361 177.976 177.584 0.051 0.000 1.259 171 A CA -0.219 51.913 52.037 0.158 0.000 0.813 171 A CB -0.011 19.058 19.000 0.114 0.000 1.200 171 A HN 0.601 nan 8.150 nan 0.000 0.506 172 C N 0.177 119.483 119.300 0.011 0.000 2.610 172 C HA 0.221 4.683 4.460 0.003 0.000 0.382 172 C C 1.681 176.626 174.990 -0.075 0.000 1.287 172 C CA 0.208 59.168 59.018 -0.096 0.000 1.640 172 C CB -1.963 25.722 27.740 -0.092 0.000 2.335 172 C HN 1.013 nan 8.230 nan 0.000 0.577 173 E N 3.484 123.664 120.200 -0.032 0.000 2.110 173 E HA -0.207 4.145 4.350 0.003 0.000 0.193 173 E C 1.282 177.876 176.600 -0.011 0.000 0.988 173 E CA 1.750 58.180 56.400 0.050 0.000 0.804 173 E CB -0.012 29.796 29.700 0.180 0.000 0.745 173 E HN 0.968 nan 8.360 nan 0.000 0.458 174 N N -1.212 117.345 118.700 -0.238 0.000 2.453 174 N HA 0.140 4.881 4.740 0.003 0.000 0.270 174 N C 1.170 176.198 175.510 -0.803 0.000 1.195 174 N CA 0.133 52.810 53.050 -0.621 0.000 0.902 174 N CB 0.936 38.843 38.487 -0.967 0.000 1.186 174 N HN 0.073 nan 8.380 nan 0.000 0.510 175 G N 1.333 109.886 108.800 -0.412 0.000 2.501 175 G HA2 -0.325 3.637 3.960 0.003 0.000 0.220 175 G HA3 -0.325 3.637 3.960 0.003 0.000 0.220 175 G C 1.361 176.073 174.900 -0.312 0.000 1.114 175 G CA 0.817 45.730 45.100 -0.311 0.000 0.757 175 G HN 0.751 nan 8.290 nan 0.000 0.559 176 H N 0.310 119.285 119.070 -0.158 0.000 2.422 176 H HA 0.011 4.568 4.556 0.003 0.000 0.298 176 H C 2.260 177.496 175.328 -0.153 0.000 1.098 176 H CA 0.976 56.934 56.048 -0.151 0.000 1.315 176 H CB -0.312 29.386 29.762 -0.107 0.000 1.382 176 H HN 0.313 nan 8.280 nan 0.000 0.523 177 R N 0.103 120.343 120.500 -0.435 0.000 2.120 177 R HA -0.062 4.280 4.340 0.003 0.000 0.234 177 R C 2.366 178.567 176.300 -0.164 0.000 1.123 177 R CA 1.109 57.066 56.100 -0.239 0.000 0.975 177 R CB -0.105 29.974 30.300 -0.367 0.000 0.866 177 R HN 0.271 nan 8.270 nan 0.000 0.446 178 L N 0.290 121.392 121.223 -0.202 0.000 2.168 178 L HA -0.024 4.318 4.340 0.003 0.000 0.203 178 L C 1.887 178.669 176.870 -0.146 0.000 1.078 178 L CA 1.147 55.897 54.840 -0.150 0.000 0.780 178 L CB -0.365 41.595 42.059 -0.164 0.000 0.939 178 L HN -0.016 nan 8.230 nan 0.000 0.451 179 L N 0.290 121.383 121.223 -0.216 0.000 2.089 179 L HA -0.240 4.102 4.340 0.003 0.000 0.213 179 L C 2.654 179.436 176.870 -0.146 0.000 1.079 179 L CA 2.112 56.756 54.840 -0.327 0.000 0.758 179 L CB -1.556 40.224 42.059 -0.466 0.000 0.891 179 L HN 0.388 nan 8.230 nan 0.000 0.433 180 A N -1.609 121.169 122.820 -0.069 0.000 1.930 180 A HA -0.147 4.175 4.320 0.003 0.000 0.217 180 A C 2.129 179.715 177.584 0.004 0.000 1.175 180 A CA 1.278 53.309 52.037 -0.009 0.000 0.627 180 A CB -0.566 18.434 19.000 0.000 0.000 0.815 180 A HN 0.318 nan 8.150 nan 0.000 0.443 181 L N -0.175 121.058 121.223 0.016 0.000 2.141 181 L HA -0.119 4.222 4.340 0.003 0.000 0.209 181 L C 2.723 179.669 176.870 0.127 0.000 1.094 181 L CA 1.836 56.739 54.840 0.106 0.000 0.763 181 L CB -0.765 41.359 42.059 0.110 0.000 0.908 181 L HN 0.425 nan 8.230 nan 0.000 0.437 182 V N -2.612 117.337 119.914 0.058 0.000 2.548 182 V HA -0.178 3.944 4.120 0.003 0.000 0.249 182 V C 2.114 178.263 176.094 0.093 0.000 1.055 182 V CA 1.346 63.694 62.300 0.080 0.000 1.065 182 V CB -0.437 31.429 31.823 0.071 0.000 0.681 182 V HN 0.486 nan 8.190 nan 0.000 0.462 183 E N 0.404 120.661 120.200 0.094 0.000 2.110 183 E HA -0.224 4.128 4.350 0.003 0.000 0.193 183 E C 2.382 178.952 176.600 -0.051 0.000 0.988 183 E CA 1.649 58.078 56.400 0.047 0.000 0.804 183 E CB -0.190 29.549 29.700 0.065 0.000 0.745 183 E HN 0.687 nan 8.360 nan 0.000 0.458 184 R N -0.032 120.398 120.500 -0.117 0.000 2.075 184 R HA -0.013 4.328 4.340 0.003 0.000 0.226 184 R C -0.027 175.984 176.300 -0.480 0.000 1.114 184 R CA 0.719 56.603 56.100 -0.360 0.000 0.972 184 R CB 0.150 30.133 30.300 -0.529 0.000 0.869 184 R HN -0.040 nan 8.270 nan 0.000 0.437 185 F N 0.969 120.908 119.950 -0.019 0.000 2.325 185 F HA 0.376 4.905 4.527 0.003 0.000 0.369 185 F C -1.754 174.027 175.800 -0.030 0.000 1.095 185 F CA -2.718 55.270 58.000 -0.021 0.000 1.082 185 F CB 2.080 41.061 39.000 -0.032 0.000 1.289 185 F HN -0.007 nan 8.300 nan 0.000 0.462 186 P HA -0.120 nan 4.420 nan 0.000 0.230 186 P C 1.667 178.995 177.300 0.047 0.000 1.158 186 P CA 0.884 64.016 63.100 0.054 0.000 0.769 186 P CB 0.335 32.052 31.700 0.029 0.000 0.807 187 S N -0.753 114.997 115.700 0.083 0.000 2.428 187 S HA -0.047 4.425 4.470 0.003 0.000 0.230 187 S C 0.842 175.419 174.600 -0.038 0.000 1.014 187 S CA -0.055 58.161 58.200 0.026 0.000 0.957 187 S CB -0.830 62.394 63.200 0.040 0.000 0.784 187 S HN 0.005 nan 8.310 nan 0.000 0.499 188 L N 3.297 124.504 121.223 -0.027 0.000 2.407 188 L HA 0.331 4.672 4.340 0.003 0.000 0.282 188 L C 0.780 177.565 176.870 -0.142 0.000 1.110 188 L CA 0.749 55.523 54.840 -0.110 0.000 0.863 188 L CB 0.668 42.684 42.059 -0.071 0.000 1.207 188 L HN 0.241 nan 8.230 nan 0.000 0.454 189 T N 1.097 115.515 114.554 -0.227 0.000 2.975 189 T HA 0.405 4.756 4.350 0.003 0.000 0.261 189 T C 0.667 175.138 174.700 -0.382 0.000 0.984 189 T CA -0.393 61.565 62.100 -0.236 0.000 0.911 189 T CB 0.216 68.984 68.868 -0.166 0.000 1.127 189 T HN 0.369 nan 8.240 nan 0.000 0.514 190 R N 0.789 120.940 120.500 -0.583 0.000 2.628 190 R HA 0.697 5.039 4.340 0.003 0.000 0.288 190 R C -1.450 174.325 176.300 -0.876 0.000 0.980 190 R CA -0.787 54.780 56.100 -0.888 0.000 0.891 190 R CB 1.965 31.470 30.300 -1.325 0.000 1.188 190 R HN 0.297 nan 8.270 nan 0.000 0.450 191 I N 3.162 123.199 120.570 -0.887 0.000 2.447 191 I HA 0.424 4.596 4.170 0.003 0.000 0.287 191 I C -0.760 174.913 176.117 -0.740 0.000 1.023 191 I CA -0.515 60.376 61.300 -0.682 0.000 1.083 191 I CB 1.435 39.212 38.000 -0.372 0.000 1.245 191 I HN 0.348 nan 8.210 nan 0.000 0.434 192 F N 4.483 124.277 119.950 -0.259 0.000 2.508 192 F HA 0.650 5.179 4.527 0.003 0.000 0.325 192 F C -0.044 175.858 175.800 0.170 0.000 1.090 192 F CA -0.570 57.439 58.000 0.016 0.000 0.945 192 F CB 1.769 40.863 39.000 0.156 0.000 1.156 192 F HN 0.358 nan 8.300 nan 0.000 0.463 193 C N 1.016 120.567 119.300 0.419 0.000 2.994 193 C HA 0.842 5.303 4.460 0.003 0.000 0.304 193 C C 0.789 175.900 174.990 0.202 0.000 1.273 193 C CA -0.766 58.406 59.018 0.256 0.000 1.537 193 C CB 1.219 29.036 27.740 0.129 0.000 2.001 193 C HN 1.037 nan 8.230 nan 0.000 0.471 194 G N -0.674 108.172 108.800 0.077 0.000 3.075 194 G HA2 0.468 4.430 3.960 0.003 0.000 0.156 194 G HA3 0.468 4.430 3.960 0.003 0.000 0.156 194 G C 0.412 175.226 174.900 -0.143 0.000 1.403 194 G CA 1.122 46.206 45.100 -0.027 0.000 1.033 194 G HN 1.157 nan 8.290 nan 0.000 0.589 195 H N -1.420 117.406 119.070 -0.406 0.000 4.912 195 H HA -0.219 4.338 4.556 0.002 0.000 0.078 195 H C 1.738 177.136 175.328 0.117 0.000 0.572 195 H CA 2.353 58.229 56.048 -0.286 0.000 1.083 195 H CB -1.218 28.150 29.762 -0.656 0.000 0.482 195 H HN 0.376 nan 8.280 nan 0.000 0.736 196 N N 0.950 119.689 118.700 0.064 0.000 2.494 196 N HA 0.004 4.746 4.740 0.003 0.000 0.182 196 N C -0.417 175.189 175.510 0.160 0.000 1.076 196 N CA 1.020 54.116 53.050 0.077 0.000 0.908 196 N CB -0.086 38.466 38.487 0.110 0.000 0.967 196 N HN 0.635 nan 8.380 nan 0.000 0.449 197 H N -0.815 118.218 119.070 -0.061 0.000 2.527 197 H HA -0.167 4.390 4.556 0.002 0.000 0.321 197 H C -0.494 174.817 175.328 -0.028 0.000 1.092 197 H CA 0.799 56.797 56.048 -0.083 0.000 1.118 197 H CB -1.385 28.270 29.762 -0.178 0.000 1.536 197 H HN 0.129 nan 8.280 nan 0.000 0.407 198 S N 0.296 116.043 115.700 0.078 0.000 2.558 198 S HA 0.319 4.791 4.470 0.003 0.000 0.277 198 S C -1.080 173.562 174.600 0.071 0.000 1.143 198 S CA -0.987 57.265 58.200 0.085 0.000 0.865 198 S CB 1.625 64.906 63.200 0.136 0.000 1.102 198 S HN 0.286 nan 8.310 nan 0.000 0.454 199 L N 4.438 125.698 121.223 0.061 0.000 2.356 199 L HA 0.590 4.932 4.340 0.003 0.000 0.282 199 L C 0.137 177.055 176.870 0.080 0.000 1.132 199 L CA 0.589 55.468 54.840 0.066 0.000 0.923 199 L CB 0.402 42.488 42.059 0.045 0.000 1.278 199 L HN 0.735 nan 8.230 nan 0.000 0.436 200 T N 5.350 119.969 114.554 0.108 0.000 2.824 200 T HA 0.706 5.057 4.350 0.003 0.000 0.282 200 T C -0.460 174.308 174.700 0.113 0.000 0.993 200 T CA -0.796 61.368 62.100 0.107 0.000 0.967 200 T CB 0.904 69.871 68.868 0.165 0.000 0.960 200 T HN 0.572 nan 8.240 nan 0.000 0.441 201 M N 2.576 122.229 119.600 0.088 0.000 2.572 201 M HA 0.835 5.317 4.480 0.003 0.000 0.299 201 M C -0.887 175.452 176.300 0.064 0.000 1.205 201 M CA -0.708 54.645 55.300 0.089 0.000 0.876 201 M CB 2.297 34.959 32.600 0.103 0.000 1.728 201 M HN 0.611 nan 8.290 nan 0.000 0.458 202 T N 0.175 114.761 114.554 0.052 0.000 2.718 202 T HA 0.349 4.701 4.350 0.003 0.000 0.306 202 T C -2.275 172.445 174.700 0.033 0.000 1.485 202 T CA -0.534 61.595 62.100 0.048 0.000 0.997 202 T CB 2.265 71.173 68.868 0.067 0.000 1.504 202 T HN 0.854 nan 8.240 nan 0.000 0.497 203 Q N 1.849 121.674 119.800 0.043 0.000 2.347 203 Q HA 0.419 4.761 4.340 0.003 0.000 0.271 203 Q C -2.229 173.822 176.000 0.084 0.000 1.064 203 Q CA -0.635 55.188 55.803 0.033 0.000 0.800 203 Q CB 1.892 30.631 28.738 0.002 0.000 1.304 203 Q HN 0.827 nan 8.270 nan 0.000 0.438 204 Y N 6.196 126.464 120.300 -0.053 0.000 2.349 204 Y HA 0.344 4.895 4.550 0.003 0.000 0.324 204 Y C 0.195 176.065 175.900 -0.050 0.000 1.005 204 Y CA -0.199 57.874 58.100 -0.045 0.000 1.240 204 Y CB 0.535 38.967 38.460 -0.046 0.000 1.117 204 Y HN 0.893 nan 8.280 nan 0.000 0.463 205 R N 1.454 121.795 120.500 -0.266 0.000 3.869 205 R HA -0.361 3.980 4.340 0.003 0.000 0.424 205 R C 1.032 177.295 176.300 -0.062 0.000 0.241 205 R CA 1.886 57.891 56.100 -0.158 0.000 1.351 205 R CB -1.297 28.929 30.300 -0.125 0.000 0.979 205 R HN 0.770 nan 8.270 nan 0.000 0.572 206 Q N 1.486 121.266 119.800 -0.033 0.000 2.436 206 Q HA 0.367 4.708 4.340 0.003 0.000 0.209 206 Q C 0.653 176.622 176.000 -0.053 0.000 0.965 206 Q CA 1.357 57.139 55.803 -0.036 0.000 0.910 206 Q CB 0.200 28.921 28.738 -0.029 0.000 0.980 206 Q HN 0.581 nan 8.270 nan 0.000 0.491 207 A N 1.582 124.380 122.820 -0.037 0.000 2.276 207 A HA 0.466 4.787 4.320 0.003 0.000 0.300 207 A C -0.646 176.878 177.584 -0.100 0.000 1.235 207 A CA -0.742 51.239 52.037 -0.094 0.000 0.867 207 A CB 0.358 19.310 19.000 -0.080 0.000 1.137 207 A HN 0.266 nan 8.150 nan 0.000 0.527 208 L N 4.767 125.882 121.223 -0.179 0.000 2.281 208 L HA 0.571 4.913 4.340 0.003 0.000 0.285 208 L C -0.637 176.053 176.870 -0.301 0.000 1.074 208 L CA -0.250 54.486 54.840 -0.173 0.000 0.817 208 L CB -0.340 41.637 42.059 -0.136 0.000 1.168 208 L HN 0.539 nan 8.230 nan 0.000 0.434 209 I N 4.505 124.967 120.570 -0.180 0.000 2.406 209 I HA 0.471 4.643 4.170 0.003 0.000 0.290 209 I C -0.024 176.055 176.117 -0.064 0.000 0.999 209 I CA -0.307 60.877 61.300 -0.194 0.000 1.124 209 I CB 1.777 39.714 38.000 -0.105 0.000 1.289 209 I HN 0.712 nan 8.210 nan 0.000 0.441 210 S N 3.584 119.277 115.700 -0.011 0.000 2.540 210 S HA 0.624 5.096 4.470 0.003 0.000 0.275 210 S C -0.398 174.354 174.600 0.255 0.000 1.123 210 S CA -0.552 57.758 58.200 0.183 0.000 0.907 210 S CB 1.657 65.062 63.200 0.341 0.000 1.081 210 S HN 0.722 nan 8.310 nan 0.000 0.476 211 T N 1.899 116.568 114.554 0.192 0.000 2.902 211 T HA 0.746 5.097 4.350 0.003 0.000 0.280 211 T C -0.432 174.351 174.700 0.138 0.000 0.992 211 T CA -0.630 61.570 62.100 0.166 0.000 1.015 211 T CB 0.665 69.607 68.868 0.124 0.000 1.044 211 T HN 0.352 nan 8.240 nan 0.000 0.520 212 L N 2.529 123.791 121.223 0.065 0.000 2.334 212 L HA 0.549 4.891 4.340 0.003 0.000 0.273 212 L C -2.102 174.730 176.870 -0.063 0.000 1.013 212 L CA -2.294 52.525 54.840 -0.035 0.000 0.816 212 L CB 1.772 43.722 42.059 -0.181 0.000 1.278 212 L HN 0.550 nan 8.230 nan 0.000 0.431 213 P HA 0.113 nan 4.420 nan 0.000 0.270 213 P C -0.238 176.966 177.300 -0.160 0.000 1.223 213 P CA -0.311 62.744 63.100 -0.075 0.000 0.785 213 P CB 0.458 32.130 31.700 -0.046 0.000 0.923 214 G N -0.043 108.635 108.800 -0.202 0.000 2.572 214 G HA2 0.288 4.250 3.960 0.003 0.000 0.261 214 G HA3 0.288 4.250 3.960 0.003 0.000 0.261 214 G C 1.179 175.992 174.900 -0.145 0.000 1.197 214 G CA -0.068 44.867 45.100 -0.275 0.000 0.870 214 G HN 0.541 nan 8.290 nan 0.000 0.548 215 T N -2.312 112.164 114.554 -0.130 0.000 3.023 215 T HA -0.004 4.348 4.350 0.003 0.000 0.266 215 T C 1.522 176.188 174.700 -0.056 0.000 1.093 215 T CA 1.403 63.450 62.100 -0.089 0.000 1.129 215 T CB -0.024 68.785 68.868 -0.100 0.000 0.899 215 T HN 0.172 nan 8.240 nan 0.000 0.491 216 V N 1.017 120.911 119.914 -0.032 0.000 4.535 216 V HA 0.268 4.390 4.120 0.003 0.000 0.173 216 V C 0.870 177.025 176.094 0.101 0.000 1.036 216 V CA -0.260 62.060 62.300 0.034 0.000 1.412 216 V CB -0.487 31.357 31.823 0.036 0.000 1.991 216 V HN 0.653 nan 8.190 nan 0.000 0.469 217 H N 1.833 120.902 119.070 -0.002 0.000 2.547 217 H HA 0.622 5.180 4.556 0.004 0.000 0.362 217 H C -1.149 174.276 175.328 0.161 0.000 1.181 217 H CA -0.520 55.568 56.048 0.067 0.000 1.376 217 H CB 0.907 30.683 29.762 0.024 0.000 1.488 217 H HN 0.352 nan 8.280 nan 0.000 0.583 218 Q N 1.271 121.141 119.800 0.115 0.000 2.399 218 Q HA 0.453 4.794 4.340 0.003 0.000 0.276 218 Q C -0.481 175.587 176.000 0.113 0.000 1.098 218 Q CA -1.200 54.654 55.803 0.085 0.000 0.827 218 Q CB 3.071 31.863 28.738 0.090 0.000 1.386 218 Q HN 0.571 nan 8.270 nan 0.000 0.443 219 V N 0.911 120.882 119.914 0.095 0.000 2.495 219 V HA 0.643 4.765 4.120 0.003 0.000 0.298 219 V C -2.509 173.659 176.094 0.125 0.000 1.031 219 V CA -2.093 60.273 62.300 0.110 0.000 0.871 219 V CB 1.913 33.763 31.823 0.046 0.000 0.988 219 V HN 0.600 nan 8.190 nan 0.000 0.432 220 P HA 0.188 nan 4.420 nan 0.000 0.274 220 P C -1.461 175.952 177.300 0.189 0.000 1.246 220 P CA -0.172 63.011 63.100 0.139 0.000 0.795 220 P CB 0.553 32.302 31.700 0.082 0.000 1.006 221 Y N 0.601 120.944 120.300 0.073 0.000 2.367 221 Y HA 0.383 4.934 4.550 0.003 0.000 0.342 221 Y C -0.647 175.312 175.900 0.098 0.000 0.979 221 Y CA -0.310 57.842 58.100 0.087 0.000 1.161 221 Y CB 0.360 38.866 38.460 0.077 0.000 1.155 221 Y HN 0.317 nan 8.280 nan 0.000 0.503 222 C N 5.844 125.188 119.300 0.074 0.000 2.456 222 C HA 0.218 4.680 4.460 0.003 0.000 0.325 222 C C 1.232 176.232 174.990 0.016 0.000 1.217 222 C CA -0.483 58.617 59.018 0.135 0.000 1.687 222 C CB 1.267 29.091 27.740 0.141 0.000 2.270 222 C HN 0.988 nan 8.230 nan 0.000 0.499 223 H N 1.431 120.542 119.070 0.069 0.000 2.516 223 H HA 0.045 4.602 4.556 0.003 0.000 0.284 223 H C 1.255 176.598 175.328 0.024 0.000 0.999 223 H CA 1.364 57.443 56.048 0.051 0.000 1.303 223 H CB 0.667 30.531 29.762 0.171 0.000 1.452 223 H HN 0.825 nan 8.280 nan 0.000 0.530 224 E N 0.697 120.905 120.200 0.013 0.000 2.715 224 E HA 0.044 4.396 4.350 0.003 0.000 0.224 224 E C -0.744 175.856 176.600 0.000 0.000 0.962 224 E CA -0.234 56.141 56.400 -0.042 0.000 1.145 224 E CB -0.212 29.496 29.700 0.013 0.000 1.083 224 E HN 0.148 nan 8.360 nan 0.000 0.506 225 D N 0.681 121.100 120.400 0.032 0.000 2.329 225 D HA 0.238 4.879 4.640 0.003 0.000 0.232 225 D C 0.333 176.631 176.300 -0.004 0.000 1.088 225 D CA -0.208 53.820 54.000 0.047 0.000 0.835 225 D CB 1.814 42.699 40.800 0.142 0.000 1.078 225 D HN -0.204 nan 8.370 nan 0.000 0.495 226 T N 2.131 116.658 114.554 -0.045 0.000 2.985 226 T HA -0.054 4.298 4.350 0.003 0.000 0.266 226 T C -0.040 174.571 174.700 -0.147 0.000 1.076 226 T CA 0.127 62.179 62.100 -0.079 0.000 1.135 226 T CB -0.144 68.686 68.868 -0.064 0.000 0.890 226 T HN 0.421 nan 8.240 nan 0.000 0.480 227 D N 2.872 123.125 120.400 -0.245 0.000 2.658 227 D HA 0.011 4.652 4.640 0.003 0.000 0.230 227 D C -2.327 173.637 176.300 -0.560 0.000 1.118 227 D CA -1.008 52.693 54.000 -0.499 0.000 0.848 227 D CB 0.877 41.133 40.800 -0.908 0.000 1.160 227 D HN 0.176 nan 8.370 nan 0.000 0.497 228 P HA 0.061 nan 4.420 nan 0.000 0.237 228 P C -0.688 176.519 177.300 -0.155 0.000 1.788 228 P CA -0.241 62.744 63.100 -0.192 0.000 1.061 228 P CB -0.533 31.112 31.700 -0.091 0.000 1.967 229 Y N 2.469 122.771 120.300 0.003 0.000 2.379 229 Y HA 0.282 4.834 4.550 0.002 0.000 0.337 229 Y C 1.032 176.973 175.900 0.069 0.000 1.238 229 Y CA 0.153 58.235 58.100 -0.031 0.000 1.405 229 Y CB 0.220 38.660 38.460 -0.034 0.000 1.310 229 Y HN 0.337 nan 8.280 nan 0.000 0.569 230 Y N -0.778 119.639 120.300 0.195 0.000 2.597 230 Y HA 0.703 5.255 4.550 0.004 0.000 0.340 230 Y C -1.681 174.312 175.900 0.155 0.000 1.097 230 Y CA -1.805 56.383 58.100 0.147 0.000 1.037 230 Y CB 1.604 40.162 38.460 0.163 0.000 1.305 230 Y HN 0.549 nan 8.280 nan 0.000 0.463 231 D N 0.756 121.317 120.400 0.268 0.000 2.610 231 D HA 0.380 5.022 4.640 0.003 0.000 0.271 231 D C -1.191 175.260 176.300 0.251 0.000 1.174 231 D CA -0.804 53.297 54.000 0.169 0.000 0.949 231 D CB 1.612 42.448 40.800 0.060 0.000 1.430 231 D HN 0.696 nan 8.370 nan 0.000 0.467 232 L N 1.094 122.431 121.223 0.190 0.000 3.036 232 L HA 0.269 4.611 4.340 0.003 0.000 0.237 232 L C 0.394 177.330 176.870 0.110 0.000 1.319 232 L CA -0.429 54.513 54.840 0.170 0.000 1.112 232 L CB -0.474 41.688 42.059 0.172 0.000 1.480 232 L HN 0.517 nan 8.230 nan 0.000 0.506 233 S N -0.749 115.006 115.700 0.092 0.000 2.596 233 S HA 0.324 4.795 4.470 0.003 0.000 0.260 233 S C -2.364 172.267 174.600 0.051 0.000 1.336 233 S CA -1.097 57.139 58.200 0.060 0.000 0.993 233 S CB 0.066 63.295 63.200 0.048 0.000 0.923 233 S HN 0.025 nan 8.310 nan 0.000 0.567 234 P HA 0.327 nan 4.420 nan 0.000 0.267 234 P C -0.705 176.600 177.300 0.008 0.000 1.205 234 P CA -0.021 63.091 63.100 0.020 0.000 0.765 234 P CB 0.239 31.944 31.700 0.007 0.000 0.828 235 A N 2.701 125.521 122.820 -0.000 0.000 2.286 235 A HA 0.643 4.964 4.320 0.003 0.000 0.286 235 A C 0.222 177.790 177.584 -0.027 0.000 1.097 235 A CA 0.018 52.045 52.037 -0.017 0.000 0.821 235 A CB 0.396 19.383 19.000 -0.021 0.000 1.076 235 A HN 0.492 nan 8.150 nan 0.000 0.490 236 S N -1.264 114.414 115.700 -0.036 0.000 2.565 236 S HA 0.631 5.103 4.470 0.003 0.000 0.269 236 S C -0.654 173.915 174.600 -0.052 0.000 1.153 236 S CA -0.024 58.157 58.200 -0.032 0.000 0.835 236 S CB 0.795 63.974 63.200 -0.035 0.000 1.122 236 S HN 2.140 nan 8.310 nan 0.000 0.462 237 C N 2.220 121.493 119.300 -0.044 0.000 3.259 237 C HA 0.922 5.384 4.460 0.003 0.000 0.328 237 C C -1.608 173.278 174.990 -0.172 0.000 1.425 237 C CA -0.851 58.094 59.018 -0.122 0.000 1.465 237 C CB 0.251 27.918 27.740 -0.122 0.000 1.890 237 C HN 0.781 nan 8.230 nan 0.000 0.450 238 L N 2.056 123.103 121.223 -0.293 0.000 2.322 238 L HA 0.681 5.023 4.340 0.003 0.000 0.281 238 L C -0.188 176.301 176.870 -0.634 0.000 1.014 238 L CA -0.494 54.086 54.840 -0.434 0.000 0.815 238 L CB 1.603 43.385 42.059 -0.463 0.000 1.247 238 L HN 0.700 nan 8.230 nan 0.000 0.421 239 M N 3.791 122.895 119.600 -0.826 0.000 2.209 239 M HA 0.340 4.822 4.480 0.003 0.000 0.355 239 M C -0.804 174.923 176.300 -0.956 0.000 1.171 239 M CA -0.310 54.413 55.300 -0.963 0.000 1.069 239 M CB 0.873 32.665 32.600 -1.347 0.000 1.622 239 M HN 0.521 nan 8.290 nan 0.000 0.459 240 H N 1.596 120.409 119.070 -0.429 0.000 2.511 240 H HA 0.573 5.130 4.556 0.003 0.000 0.328 240 H C -0.485 174.496 175.328 -0.578 0.000 1.044 240 H CA -0.599 55.137 56.048 -0.520 0.000 1.212 240 H CB 1.775 31.221 29.762 -0.526 0.000 1.428 240 H HN 0.483 nan 8.280 nan 0.000 0.483 241 R N 2.514 122.789 120.500 -0.376 0.000 2.561 241 R HA 0.212 4.553 4.340 0.003 0.000 0.297 241 R C -1.030 175.088 176.300 -0.303 0.000 0.969 241 R CA -1.116 54.824 56.100 -0.267 0.000 0.879 241 R CB 1.432 31.721 30.300 -0.018 0.000 1.178 241 R HN 0.542 nan 8.270 nan 0.000 0.445 242 Q N 2.819 122.460 119.800 -0.265 0.000 2.307 242 Q HA 0.200 4.541 4.340 0.003 0.000 0.261 242 Q C -1.299 174.682 176.000 -0.032 0.000 1.051 242 Q CA 0.037 55.770 55.803 -0.116 0.000 0.911 242 Q CB 1.153 29.854 28.738 -0.062 0.000 1.227 242 Q HN 0.362 nan 8.270 nan 0.000 0.418 243 V N 5.866 125.787 119.914 0.012 0.000 2.257 243 V HA 0.528 4.650 4.120 0.003 0.000 0.269 243 V C 1.073 177.193 176.094 0.043 0.000 1.040 243 V CA 0.265 62.581 62.300 0.026 0.000 0.813 243 V CB 0.014 31.854 31.823 0.029 0.000 1.065 243 V HN 1.055 nan 8.190 nan 0.000 0.457 244 G N 4.853 113.677 108.800 0.039 0.000 2.646 244 G HA2 -0.394 3.567 3.960 0.003 0.000 0.324 244 G HA3 -0.394 3.567 3.960 0.003 0.000 0.324 244 G C 0.811 175.749 174.900 0.062 0.000 1.195 244 G CA 1.031 46.158 45.100 0.046 0.000 0.976 244 G HN 0.663 nan 8.290 nan 0.000 0.546 245 E N 0.869 121.108 120.200 0.065 0.000 2.479 245 E HA 0.255 4.607 4.350 0.003 0.000 0.193 245 E C 0.716 177.378 176.600 0.103 0.000 1.049 245 E CA 0.324 56.769 56.400 0.076 0.000 0.870 245 E CB 0.144 29.879 29.700 0.058 0.000 0.944 245 E HN 0.386 nan 8.360 nan 0.000 0.492 246 Q N -0.123 119.745 119.800 0.112 0.000 2.282 246 Q HA 0.167 4.509 4.340 0.003 0.000 0.260 246 Q C -0.993 175.138 176.000 0.218 0.000 0.964 246 Q CA -0.523 55.372 55.803 0.153 0.000 0.880 246 Q CB 1.011 29.823 28.738 0.123 0.000 1.286 246 Q HN 0.270 nan 8.270 nan 0.000 0.445 247 W N 5.099 126.444 121.300 0.074 0.000 2.332 247 W HA 0.428 5.089 4.660 0.002 0.000 0.306 247 W C -0.964 175.641 176.519 0.143 0.000 1.149 247 W CA -0.692 56.715 57.345 0.104 0.000 1.271 247 W CB 0.564 30.080 29.460 0.094 0.000 1.243 247 W HN 0.330 nan 8.180 nan 0.000 0.459 248 V N 3.633 123.654 119.914 0.177 0.000 2.495 248 V HA 0.679 4.800 4.120 0.003 0.000 0.298 248 V C -0.373 175.860 176.094 0.231 0.000 1.031 248 V CA -0.681 61.768 62.300 0.248 0.000 0.871 248 V CB 1.375 33.304 31.823 0.177 0.000 0.988 248 V HN 0.411 nan 8.190 nan 0.000 0.432 249 S N 5.113 121.029 115.700 0.361 0.000 2.478 249 S HA 0.802 5.273 4.470 0.003 0.000 0.312 249 S C -0.945 173.775 174.600 0.199 0.000 1.094 249 S CA -0.505 57.837 58.200 0.237 0.000 1.081 249 S CB 1.063 64.521 63.200 0.429 0.000 1.007 249 S HN 1.027 nan 8.310 nan 0.000 0.475 250 Y N 0.361 120.644 120.300 -0.028 0.000 2.499 250 Y HA 0.658 5.210 4.550 0.003 0.000 0.347 250 Y C -0.322 175.557 175.900 -0.035 0.000 0.987 250 Y CA -1.395 56.697 58.100 -0.013 0.000 1.044 250 Y CB 0.870 39.326 38.460 -0.006 0.000 1.245 250 Y HN 0.543 nan 8.280 nan 0.000 0.461 251 Q N 3.365 123.234 119.800 0.116 0.000 2.304 251 Q HA 0.137 4.479 4.340 0.003 0.000 0.260 251 Q C -1.287 174.784 176.000 0.119 0.000 0.965 251 Q CA -0.354 55.472 55.803 0.038 0.000 0.898 251 Q CB 0.538 29.293 28.738 0.029 0.000 1.196 251 Q HN 0.893 nan 8.270 nan 0.000 0.402 252 H N 3.147 122.191 119.070 -0.044 0.000 2.646 252 H HA 0.223 4.780 4.556 0.002 0.000 0.328 252 H C -1.226 174.097 175.328 -0.009 0.000 0.998 252 H CA -0.395 55.657 56.048 0.007 0.000 1.225 252 H CB 1.659 31.398 29.762 -0.037 0.000 1.457 252 H HN 0.746 nan 8.280 nan 0.000 0.505 253 S N 3.983 119.527 115.700 -0.260 0.000 2.560 253 S HA 0.090 4.561 4.470 0.003 0.000 0.284 253 S C 1.080 175.640 174.600 -0.068 0.000 1.327 253 S CA -0.398 57.724 58.200 -0.131 0.000 1.055 253 S CB 0.256 63.374 63.200 -0.136 0.000 0.868 253 S HN 0.720 nan 8.310 nan 0.000 0.506 254 L N 3.502 124.714 121.223 -0.019 0.000 2.808 254 L HA 0.385 4.726 4.340 0.003 0.000 0.246 254 L C 1.039 177.806 176.870 -0.172 0.000 1.153 254 L CA -0.275 54.539 54.840 -0.044 0.000 0.956 254 L CB -0.247 41.798 42.059 -0.023 0.000 1.270 254 L HN 0.699 nan 8.230 nan 0.000 0.528 255 A N -0.722 122.049 122.820 -0.083 0.000 2.332 255 A HA 0.370 4.691 4.320 0.003 0.000 0.258 255 A C -0.434 177.052 177.584 -0.163 0.000 1.087 255 A CA -0.246 51.734 52.037 -0.096 0.000 0.802 255 A CB 0.129 19.169 19.000 0.066 0.000 1.042 255 A HN 0.200 nan 8.150 nan 0.000 0.489 256 H N 0.379 119.491 119.070 0.070 0.000 2.473 256 H HA 0.525 5.083 4.556 0.002 0.000 0.327 256 H C -0.950 174.385 175.328 0.011 0.000 1.105 256 H CA 0.464 56.458 56.048 -0.089 0.000 1.280 256 H CB 0.803 30.515 29.762 -0.083 0.000 1.450 256 H HN 0.700 nan 8.280 nan 0.000 0.492 257 Y N -0.851 119.500 120.300 0.084 0.000 2.725 257 Y HA 0.638 5.189 4.550 0.003 0.000 0.333 257 Y C -0.941 174.964 175.900 0.009 0.000 1.242 257 Y CA -1.625 56.504 58.100 0.047 0.000 1.059 257 Y CB 0.392 38.868 38.460 0.026 0.000 1.306 257 Y HN 0.624 nan 8.280 nan 0.000 0.454 258 A N 1.101 124.103 122.820 0.302 0.000 2.354 258 A HA 0.743 5.065 4.320 0.003 0.000 0.269 258 A C 0.746 178.252 177.584 -0.130 0.000 1.109 258 A CA 0.410 52.523 52.037 0.128 0.000 0.800 258 A CB -0.606 18.616 19.000 0.370 0.000 1.045 258 A HN 2.334 nan 8.150 nan 0.000 0.489 259 G N 1.477 109.784 108.800 -0.823 0.000 2.566 259 G HA2 0.128 4.090 3.960 0.003 0.000 0.599 259 G HA3 0.128 4.090 3.960 0.003 0.000 0.599 259 G C -2.640 171.953 174.900 -0.512 0.000 1.292 259 G CA -0.317 44.011 45.100 -1.287 0.000 0.922 259 G HN 1.061 nan 8.290 nan 0.000 0.514 260 P HA 0.604 nan 4.420 nan 0.000 0.278 260 P C -0.428 176.639 177.300 -0.388 0.000 1.258 260 P CA -0.475 62.468 63.100 -0.261 0.000 0.811 260 P CB 0.775 32.467 31.700 -0.013 0.000 1.063 261 W N -0.270 121.070 121.300 0.066 0.000 2.762 261 W HA 0.464 5.125 4.660 0.003 0.000 0.355 261 W C -0.393 176.162 176.519 0.060 0.000 1.124 261 W CA -0.792 56.584 57.345 0.052 0.000 1.141 261 W CB 1.228 30.715 29.460 0.045 0.000 1.432 261 W HN 0.093 nan 8.180 nan 0.000 0.586 262 L N 1.447 122.843 121.223 0.288 0.000 2.312 262 L HA 0.243 4.585 4.340 0.003 0.000 0.281 262 L C -0.165 176.825 176.870 0.199 0.000 1.070 262 L CA -1.017 53.946 54.840 0.204 0.000 0.805 262 L CB 0.449 42.590 42.059 0.136 0.000 1.174 262 L HN 0.278 nan 8.230 nan 0.000 0.434 263 Y N 3.120 123.469 120.300 0.082 0.000 2.511 263 Y HA 0.107 4.659 4.550 0.003 0.000 0.332 263 Y C -0.182 175.739 175.900 0.035 0.000 1.177 263 Y CA 0.179 58.308 58.100 0.049 0.000 1.422 263 Y CB 0.634 39.116 38.460 0.036 0.000 1.271 263 Y HN 0.526 nan 8.280 nan 0.000 0.550 264 D N 4.954 124.938 120.400 -0.692 0.000 2.863 264 D HA 0.095 4.737 4.640 0.003 0.000 0.245 264 D C 0.016 175.869 176.300 -0.746 0.000 1.211 264 D CA -0.344 53.350 54.000 -0.509 0.000 0.888 264 D CB 1.894 42.558 40.800 -0.227 0.000 1.483 264 D HN 0.891 nan 8.370 nan 0.000 0.533 265 E N 2.073 121.984 120.200 -0.481 0.000 2.110 265 E HA -0.139 4.213 4.350 0.003 0.000 0.193 265 E C 1.329 177.816 176.600 -0.190 0.000 0.988 265 E CA 1.057 57.281 56.400 -0.292 0.000 0.804 265 E CB 0.342 30.012 29.700 -0.050 0.000 0.745 265 E HN 0.432 nan 8.360 nan 0.000 0.458 266 N N 0.249 118.855 118.700 -0.156 0.000 2.171 266 N HA -0.104 4.637 4.740 0.003 0.000 0.184 266 N C 1.990 177.432 175.510 -0.114 0.000 1.021 266 N CA 0.931 53.919 53.050 -0.102 0.000 0.854 266 N CB -0.074 38.369 38.487 -0.073 0.000 0.994 266 N HN 0.225 nan 8.380 nan 0.000 0.426 267 I N 0.696 121.174 120.570 -0.154 0.000 2.286 267 I HA -0.212 3.960 4.170 0.003 0.000 0.248 267 I C 2.615 178.644 176.117 -0.146 0.000 1.115 267 I CA 0.679 61.894 61.300 -0.142 0.000 1.392 267 I CB -0.258 37.650 38.000 -0.154 0.000 1.065 267 I HN 0.073 nan 8.210 nan 0.000 0.418 268 S N -0.148 115.427 115.700 -0.209 0.000 2.351 268 S HA -0.136 4.335 4.470 0.003 0.000 0.220 268 S C 1.007 175.577 174.600 -0.051 0.000 1.035 268 S CA 1.052 59.178 58.200 -0.124 0.000 1.031 268 S CB -0.068 63.052 63.200 -0.133 0.000 0.928 268 S HN 0.489 nan 8.310 nan 0.000 0.433 269 C N 3.223 122.494 119.300 -0.050 0.000 2.647 269 C HA 0.555 5.016 4.460 0.003 0.000 0.273 269 C C -2.444 172.526 174.990 -0.032 0.000 1.088 269 C CA -1.679 57.324 59.018 -0.025 0.000 1.529 269 C CB 0.110 27.849 27.740 -0.001 0.000 1.810 269 C HN 0.464 nan 8.230 nan 0.000 0.422 270 P HA 0.384 nan 4.420 nan 0.000 0.272 270 P C 0.261 177.548 177.300 -0.023 0.000 1.230 270 P CA 0.373 63.453 63.100 -0.033 0.000 0.788 270 P CB 0.681 32.360 31.700 -0.035 0.000 0.949 271 T N 0.000 114.542 114.554 -0.020 0.000 3.816 271 T HA 0.000 4.352 4.350 0.003 0.000 0.228 271 T CA 0.000 62.091 62.100 -0.015 0.000 1.349 271 T CB 0.000 68.861 68.868 -0.012 0.000 0.612 271 T HN 0.000 nan 8.240 nan 0.000 0.658