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 2zo9_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 YCHADTDPYY 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 0.000 176.092 176.300 -0.346 0.000 1.140 1 M CA 0.000 55.071 55.300 -0.381 0.000 0.988 1 M CB 0.000 32.229 32.600 -0.619 0.000 1.302 2 L N 5.905 126.936 121.223 -0.319 0.000 2.376 2 L HA 0.738 5.076 4.340 -0.004 0.000 0.275 2 L C -2.177 174.528 176.870 -0.276 0.000 0.987 2 L CA -0.354 54.333 54.840 -0.255 0.000 0.828 2 L CB 1.713 43.692 42.059 -0.132 0.000 1.249 2 L HN 0.673 nan 8.230 nan 0.000 0.409 3 L N 4.778 125.838 121.223 -0.271 0.000 2.333 3 L HA 0.801 5.139 4.340 -0.004 0.000 0.280 3 L C 0.062 176.820 176.870 -0.187 0.000 1.004 3 L CA -0.598 54.137 54.840 -0.175 0.000 0.820 3 L CB 1.535 43.566 42.059 -0.047 0.000 1.247 3 L HN 0.753 nan 8.230 nan 0.000 0.416 4 A N 2.318 125.012 122.820 -0.211 0.000 2.301 4 A HA 0.553 4.871 4.320 -0.004 0.000 0.298 4 A C -0.928 176.630 177.584 -0.043 0.000 1.185 4 A CA -0.138 51.770 52.037 -0.215 0.000 0.830 4 A CB -0.023 18.797 19.000 -0.299 0.000 1.112 4 A HN 0.730 nan 8.150 nan 0.000 0.508 5 H N 2.908 121.882 119.070 -0.159 0.000 2.970 5 H HA 0.571 5.125 4.556 -0.004 0.000 0.315 5 H C -0.789 174.517 175.328 -0.036 0.000 0.992 5 H CA -1.165 54.862 56.048 -0.036 0.000 1.363 5 H CB 0.430 30.251 29.762 0.099 0.000 1.532 5 H HN 0.681 nan 8.280 nan 0.000 0.514 6 I N 1.150 121.825 120.570 0.175 0.000 2.863 6 I HA 0.795 4.962 4.170 -0.004 0.000 0.311 6 I C -0.597 175.581 176.117 0.102 0.000 1.026 6 I CA -0.970 60.353 61.300 0.038 0.000 1.077 6 I CB 2.205 40.223 38.000 0.030 0.000 1.262 6 I HN 0.453 nan 8.210 nan 0.000 0.461 7 S N 0.942 116.648 115.700 0.010 0.000 2.570 7 S HA 0.310 4.777 4.470 -0.004 0.000 0.270 7 S C -1.212 173.361 174.600 -0.045 0.000 1.149 7 S CA -0.415 57.812 58.200 0.045 0.000 0.837 7 S CB 1.130 64.341 63.200 0.019 0.000 1.124 7 S HN 0.947 nan 8.310 nan 0.000 0.465 8 D N 1.616 122.012 120.400 -0.008 0.000 2.760 8 D HA -0.125 4.513 4.640 -0.004 0.000 0.244 8 D C 1.055 177.366 176.300 0.019 0.000 1.123 8 D CA 1.179 55.152 54.000 -0.044 0.000 0.719 8 D CB -1.283 39.283 40.800 -0.390 0.000 1.045 8 D HN 0.779 nan 8.370 nan 0.000 0.426 9 T N -3.456 111.051 114.554 -0.080 0.000 2.904 9 T HA -0.191 4.157 4.350 -0.004 0.000 0.267 9 T C 1.025 175.557 174.700 -0.279 0.000 1.059 9 T CA 1.088 63.028 62.100 -0.266 0.000 1.137 9 T CB -0.078 68.533 68.868 -0.430 0.000 0.879 9 T HN 0.553 nan 8.240 nan 0.000 0.467 10 H N 0.787 119.728 119.070 -0.215 0.000 2.713 10 H HA -0.124 4.430 4.556 -0.004 0.000 0.311 10 H C -0.632 174.565 175.328 -0.220 0.000 1.175 10 H CA 0.516 56.460 56.048 -0.173 0.000 1.143 10 H CB -2.315 27.381 29.762 -0.111 0.000 1.434 10 H HN 0.484 nan 8.280 nan 0.000 0.418 11 F N 0.691 120.594 119.950 -0.078 0.000 2.642 11 F HA -0.040 4.485 4.527 -0.004 0.000 0.371 11 F C 1.683 177.399 175.800 -0.140 0.000 1.120 11 F CA 0.904 58.837 58.000 -0.112 0.000 1.331 11 F CB 0.451 39.366 39.000 -0.143 0.000 1.044 11 F HN 0.021 nan 8.300 nan 0.000 0.594 12 R N 0.903 121.445 120.500 0.070 0.000 2.875 12 R HA 0.449 4.787 4.340 -0.004 0.000 0.251 12 R C -0.254 176.041 176.300 -0.009 0.000 1.123 12 R CA -0.768 55.323 56.100 -0.014 0.000 1.064 12 R CB 1.589 31.851 30.300 -0.064 0.000 1.205 12 R HN 0.720 nan 8.270 nan 0.000 0.503 13 S N -0.143 115.537 115.700 -0.034 0.000 2.608 13 S HA 0.133 4.600 4.470 -0.004 0.000 0.261 13 S C 1.238 175.825 174.600 -0.022 0.000 1.314 13 S CA -0.511 57.666 58.200 -0.039 0.000 0.992 13 S CB 1.206 64.384 63.200 -0.037 0.000 0.935 13 S HN 0.649 nan 8.310 nan 0.000 0.564 14 R N 0.808 121.293 120.500 -0.024 0.000 2.096 14 R HA -0.093 4.244 4.340 -0.004 0.000 0.240 14 R C 2.175 178.472 176.300 -0.005 0.000 1.139 14 R CA 1.755 57.846 56.100 -0.014 0.000 0.952 14 R CB -1.180 29.110 30.300 -0.017 0.000 0.854 14 R HN 0.883 nan 8.270 nan 0.000 0.436 15 G N 0.025 108.822 108.800 -0.005 0.000 2.848 15 G HA2 -0.057 3.901 3.960 -0.004 0.000 0.208 15 G HA3 -0.057 3.901 3.960 -0.004 0.000 0.208 15 G C -0.221 174.678 174.900 -0.000 0.000 1.152 15 G CA 0.063 45.163 45.100 0.000 0.000 0.789 15 G HN 0.238 nan 8.290 nan 0.000 0.531 16 E N 0.279 120.474 120.200 -0.008 0.000 2.221 16 E HA 0.464 4.812 4.350 -0.004 0.000 0.268 16 E C -0.491 176.086 176.600 -0.039 0.000 0.933 16 E CA -0.453 55.937 56.400 -0.017 0.000 0.809 16 E CB 1.972 31.660 29.700 -0.020 0.000 1.190 16 E HN 0.091 nan 8.360 nan 0.000 0.406 17 K N 0.960 121.328 120.400 -0.053 0.000 2.203 17 K HA 0.415 4.733 4.320 -0.004 0.000 0.251 17 K C -0.047 176.430 176.600 -0.206 0.000 0.944 17 K CA -0.918 55.300 56.287 -0.114 0.000 0.829 17 K CB 1.919 34.375 32.500 -0.074 0.000 1.125 17 K HN 0.296 nan 8.250 nan 0.000 0.430 18 L N 4.523 125.515 121.223 -0.384 0.000 2.513 18 L HA -0.027 4.311 4.340 -0.004 0.000 0.272 18 L C -0.207 176.205 176.870 -0.763 0.000 1.187 18 L CA 0.681 55.100 54.840 -0.701 0.000 0.895 18 L CB -0.414 41.020 42.059 -1.041 0.000 1.147 18 L HN 0.810 nan 8.230 nan 0.000 0.483 19 Y N 2.621 122.771 120.300 -0.250 0.000 4.753 19 Y HA -0.319 4.228 4.550 -0.004 0.000 0.232 19 Y C 1.522 177.471 175.900 0.082 0.000 1.029 19 Y CA 0.241 58.277 58.100 -0.107 0.000 1.996 19 Y CB -2.036 36.336 38.460 -0.145 0.000 1.602 19 Y HN 0.909 nan 8.280 nan 0.000 0.621 20 G N -0.314 108.550 108.800 0.106 0.000 2.199 20 G HA2 -0.387 3.570 3.960 -0.004 0.000 0.254 20 G HA3 -0.387 3.570 3.960 -0.004 0.000 0.254 20 G C 0.242 175.278 174.900 0.227 0.000 0.982 20 G CA 0.630 45.828 45.100 0.164 0.000 0.632 20 G HN 1.054 nan 8.290 nan 0.000 0.529 21 F N -1.540 118.428 119.950 0.031 0.000 2.964 21 F HA 0.569 5.093 4.527 -0.004 0.000 0.371 21 F C 0.318 176.126 175.800 0.012 0.000 1.026 21 F CA -1.139 56.882 58.000 0.035 0.000 1.106 21 F CB 0.335 39.377 39.000 0.069 0.000 1.135 21 F HN 0.071 nan 8.300 nan 0.000 0.557 22 I N 3.281 123.517 120.570 -0.557 0.000 2.297 22 I HA 0.164 4.332 4.170 -0.004 0.000 0.291 22 I C -0.236 175.717 176.117 -0.273 0.000 1.033 22 I CA -0.409 60.629 61.300 -0.436 0.000 1.253 22 I CB 0.620 38.228 38.000 -0.653 0.000 1.396 22 I HN 0.013 nan 8.210 nan 0.000 0.476 23 D N 6.805 127.128 120.400 -0.128 0.000 2.545 23 D HA 0.033 4.670 4.640 -0.004 0.000 0.227 23 D C 1.357 177.600 176.300 -0.095 0.000 1.150 23 D CA -0.060 53.889 54.000 -0.085 0.000 1.046 23 D CB 0.671 41.458 40.800 -0.022 0.000 1.098 23 D HN 0.429 nan 8.370 nan 0.000 0.502 24 V N 1.126 120.946 119.914 -0.157 0.000 2.490 24 V HA -0.204 3.914 4.120 -0.004 0.000 0.250 24 V C 1.810 177.829 176.094 -0.126 0.000 1.061 24 V CA 1.047 63.243 62.300 -0.174 0.000 1.064 24 V CB -0.471 31.202 31.823 -0.250 0.000 0.670 24 V HN 0.230 nan 8.190 nan 0.000 0.461 25 N N 1.649 120.334 118.700 -0.024 0.000 2.142 25 N HA 0.008 4.745 4.740 -0.004 0.000 0.186 25 N C 1.952 177.520 175.510 0.096 0.000 1.023 25 N CA 1.962 55.083 53.050 0.119 0.000 0.852 25 N CB -0.617 37.950 38.487 0.134 0.000 0.998 25 N HN 0.608 nan 8.380 nan 0.000 0.424 26 A N 0.954 123.799 122.820 0.042 0.000 1.872 26 A HA 0.131 4.448 4.320 -0.004 0.000 0.214 26 A C 2.344 179.953 177.584 0.041 0.000 1.187 26 A CA 1.746 53.809 52.037 0.043 0.000 0.614 26 A CB -0.908 18.110 19.000 0.030 0.000 0.826 26 A HN 0.285 nan 8.150 nan 0.000 0.442 27 A N 0.408 123.235 122.820 0.012 0.000 1.908 27 A HA -0.249 4.068 4.320 -0.004 0.000 0.218 27 A C 1.883 179.470 177.584 0.005 0.000 1.181 27 A CA 1.942 53.984 52.037 0.009 0.000 0.627 27 A CB -0.907 18.081 19.000 -0.019 0.000 0.818 27 A HN 0.709 nan 8.150 nan 0.000 0.445 28 N N -0.196 118.488 118.700 -0.027 0.000 2.244 28 N HA 0.018 4.755 4.740 -0.004 0.000 0.183 28 N C 1.844 177.422 175.510 0.114 0.000 1.016 28 N CA 0.964 54.010 53.050 -0.008 0.000 0.866 28 N CB -0.215 38.158 38.487 -0.191 0.000 0.980 28 N HN 0.502 nan 8.380 nan 0.000 0.430 29 A N 0.789 123.686 122.820 0.129 0.000 1.929 29 A HA -0.171 4.146 4.320 -0.004 0.000 0.216 29 A C 1.910 179.547 177.584 0.089 0.000 1.176 29 A CA 1.333 53.439 52.037 0.115 0.000 0.628 29 A CB -0.374 18.684 19.000 0.096 0.000 0.816 29 A HN 0.227 nan 8.150 nan 0.000 0.444 30 D N 0.191 120.642 120.400 0.086 0.000 2.092 30 D HA -0.135 4.502 4.640 -0.004 0.000 0.193 30 D C 1.940 178.301 176.300 0.101 0.000 0.994 30 D CA 1.763 55.825 54.000 0.103 0.000 0.828 30 D CB -0.326 40.557 40.800 0.138 0.000 0.963 30 D HN 0.148 nan 8.370 nan 0.000 0.450 31 V N 0.296 120.257 119.914 0.078 0.000 2.332 31 V HA -0.239 3.879 4.120 -0.004 0.000 0.248 31 V C 2.825 178.967 176.094 0.080 0.000 1.055 31 V CA 1.409 63.748 62.300 0.065 0.000 1.038 31 V CB -0.433 31.412 31.823 0.037 0.000 0.651 31 V HN 0.121 nan 8.190 nan 0.000 0.450 32 V N -0.561 119.409 119.914 0.094 0.000 2.295 32 V HA -0.241 3.877 4.120 -0.004 0.000 0.246 32 V C 2.548 178.702 176.094 0.100 0.000 1.049 32 V CA 2.397 64.759 62.300 0.104 0.000 1.024 32 V CB -0.528 31.361 31.823 0.111 0.000 0.648 32 V HN 0.552 nan 8.190 nan 0.000 0.447 33 S N -1.007 114.744 115.700 0.086 0.000 2.402 33 S HA -0.220 4.247 4.470 -0.004 0.000 0.229 33 S C 1.958 176.610 174.600 0.087 0.000 1.021 33 S CA 1.251 59.496 58.200 0.075 0.000 0.974 33 S CB -0.227 63.008 63.200 0.058 0.000 0.800 33 S HN 0.648 nan 8.310 nan 0.000 0.484 34 Q N 0.583 120.443 119.800 0.100 0.000 2.050 34 Q HA -0.060 4.277 4.340 -0.004 0.000 0.202 34 Q C 2.137 178.191 176.000 0.090 0.000 0.980 34 Q CA 1.186 57.053 55.803 0.108 0.000 0.840 34 Q CB -0.364 28.450 28.738 0.128 0.000 0.898 34 Q HN 0.485 nan 8.270 nan 0.000 0.424 35 L N 0.423 121.695 121.223 0.082 0.000 2.046 35 L HA -0.198 4.140 4.340 -0.004 0.000 0.208 35 L C 1.658 178.673 176.870 0.242 0.000 1.077 35 L CA 1.296 56.179 54.840 0.073 0.000 0.747 35 L CB -0.519 41.557 42.059 0.027 0.000 0.896 35 L HN 0.294 nan 8.230 nan 0.000 0.432 36 N N 0.015 118.860 118.700 0.242 0.000 2.453 36 N HA -0.073 4.664 4.740 -0.004 0.000 0.183 36 N C 1.569 177.146 175.510 0.112 0.000 1.041 36 N CA 0.696 53.856 53.050 0.183 0.000 0.900 36 N CB -0.040 38.475 38.487 0.046 0.000 0.961 36 N HN 0.306 nan 8.380 nan 0.000 0.443 37 A N 0.669 123.549 122.820 0.100 0.000 2.238 37 A HA 0.180 4.497 4.320 -0.004 0.000 0.210 37 A C 0.671 178.299 177.584 0.074 0.000 1.179 37 A CA -0.282 51.797 52.037 0.069 0.000 0.827 37 A CB -0.020 19.015 19.000 0.058 0.000 0.856 37 A HN 0.125 nan 8.150 nan 0.000 0.488 38 L N 0.330 121.605 121.223 0.087 0.000 2.615 38 L HA -0.039 4.298 4.340 -0.004 0.000 0.284 38 L C 1.697 178.607 176.870 0.067 0.000 1.237 38 L CA -0.280 54.596 54.840 0.062 0.000 0.905 38 L CB 0.257 42.325 42.059 0.015 0.000 1.149 38 L HN 0.352 nan 8.230 nan 0.000 0.499 39 R N 1.353 121.887 120.500 0.057 0.000 2.075 39 R HA -0.054 4.283 4.340 -0.004 0.000 0.232 39 R C 0.114 176.443 176.300 0.048 0.000 1.126 39 R CA 1.091 57.220 56.100 0.049 0.000 0.963 39 R CB 0.093 30.419 30.300 0.043 0.000 0.858 39 R HN 0.592 nan 8.270 nan 0.000 0.435 40 E N 1.128 121.356 120.200 0.046 0.000 2.014 40 E HA 0.148 4.495 4.350 -0.004 0.000 0.275 40 E C -0.827 175.795 176.600 0.038 0.000 0.997 40 E CA -0.246 56.179 56.400 0.041 0.000 0.804 40 E CB 1.104 30.827 29.700 0.039 0.000 1.090 40 E HN 0.075 nan 8.360 nan 0.000 0.401 41 R N 4.192 124.734 120.500 0.070 0.000 2.267 41 R HA 0.193 4.531 4.340 -0.004 0.000 0.319 41 R C -2.028 174.316 176.300 0.073 0.000 1.067 41 R CA -1.755 54.425 56.100 0.133 0.000 0.936 41 R CB 0.169 30.602 30.300 0.222 0.000 1.006 41 R HN 0.334 nan 8.270 nan 0.000 0.452 42 P HA -0.054 nan 4.420 nan 0.000 0.268 42 P C -0.366 176.944 177.300 0.015 0.000 1.208 42 P CA -0.089 62.918 63.100 -0.154 0.000 0.777 42 P CB 0.767 32.224 31.700 -0.406 0.000 0.875 43 D N -0.153 120.260 120.400 0.023 0.000 2.277 43 D HA 0.133 4.770 4.640 -0.004 0.000 0.208 43 D C 0.710 177.138 176.300 0.214 0.000 0.962 43 D CA 1.107 55.208 54.000 0.167 0.000 0.865 43 D CB 0.329 41.263 40.800 0.223 0.000 0.939 43 D HN 0.495 nan 8.370 nan 0.000 0.510 44 A N -0.174 122.700 122.820 0.091 0.000 2.608 44 A HA 0.501 4.819 4.320 -0.004 0.000 0.292 44 A C -1.380 176.182 177.584 -0.036 0.000 1.066 44 A CA -0.624 51.486 52.037 0.121 0.000 0.676 44 A CB 1.469 20.686 19.000 0.363 0.000 1.277 44 A HN -0.108 nan 8.150 nan 0.000 0.413 45 V N 1.020 120.915 119.914 -0.032 0.000 2.459 45 V HA 0.583 4.700 4.120 -0.004 0.000 0.295 45 V C -0.300 175.800 176.094 0.010 0.000 1.029 45 V CA -0.573 61.689 62.300 -0.063 0.000 0.874 45 V CB 1.559 33.333 31.823 -0.082 0.000 0.985 45 V HN 0.728 nan 8.190 nan 0.000 0.438 46 V N 5.082 125.007 119.914 0.017 0.000 2.483 46 V HA 0.512 4.630 4.120 -0.004 0.000 0.295 46 V C -0.300 175.873 176.094 0.131 0.000 1.035 46 V CA -0.559 61.740 62.300 -0.001 0.000 0.896 46 V CB 1.956 33.584 31.823 -0.326 0.000 0.986 46 V HN 0.614 nan 8.190 nan 0.000 0.447 47 V N 3.649 123.653 119.914 0.151 0.000 2.325 47 V HA 0.254 4.371 4.120 -0.004 0.000 0.280 47 V C 0.567 176.833 176.094 0.287 0.000 1.016 47 V CA -0.352 62.083 62.300 0.225 0.000 0.818 47 V CB 1.532 33.465 31.823 0.183 0.000 1.019 47 V HN 0.978 nan 8.190 nan 0.000 0.434 48 S N 2.784 118.715 115.700 0.385 0.000 3.456 48 S HA 0.564 5.032 4.470 -0.004 0.000 0.229 48 S C 0.831 175.679 174.600 0.412 0.000 1.416 48 S CA 0.161 58.620 58.200 0.432 0.000 1.197 48 S CB -0.283 63.280 63.200 0.605 0.000 1.201 48 S HN 1.844 nan 8.310 nan 0.000 0.479 49 G N 1.119 110.100 108.800 0.302 0.000 2.757 49 G HA2 -0.007 3.950 3.960 -0.004 0.000 0.638 49 G HA3 -0.007 3.950 3.960 -0.004 0.000 0.638 49 G C -0.598 174.324 174.900 0.037 0.000 1.344 49 G CA -0.459 44.727 45.100 0.143 0.000 0.855 49 G HN 0.483 nan 8.290 nan 0.000 0.537 50 D N -0.889 119.374 120.400 -0.229 0.000 2.740 50 D HA -0.163 4.474 4.640 -0.004 0.000 0.231 50 D C 1.731 177.903 176.300 -0.214 0.000 1.194 50 D CA 1.167 55.020 54.000 -0.246 0.000 0.673 50 D CB -0.774 39.853 40.800 -0.288 0.000 0.995 50 D HN 0.647 nan 8.370 nan 0.000 0.411 51 I N -1.115 119.473 120.570 0.029 0.000 2.252 51 I HA -0.157 4.011 4.170 -0.004 0.000 0.245 51 I C 1.545 177.702 176.117 0.068 0.000 1.102 51 I CA 0.958 62.340 61.300 0.136 0.000 1.385 51 I CB -0.208 37.977 38.000 0.308 0.000 1.064 51 I HN 0.138 nan 8.210 nan 0.000 0.414 52 V N -2.242 117.616 119.914 -0.092 0.000 2.994 52 V HA 0.378 4.496 4.120 -0.004 0.000 0.318 52 V C 0.549 176.557 176.094 -0.144 0.000 1.085 52 V CA -0.681 61.509 62.300 -0.184 0.000 0.998 52 V CB 1.774 33.262 31.823 -0.558 0.000 1.063 52 V HN 0.059 nan 8.190 nan 0.000 0.447 53 N N 0.440 119.111 118.700 -0.049 0.000 2.368 53 N HA 0.056 4.793 4.740 -0.004 0.000 0.176 53 N C 1.014 176.673 175.510 0.249 0.000 1.021 53 N CA 1.742 54.865 53.050 0.122 0.000 0.888 53 N CB 0.108 38.658 38.487 0.106 0.000 0.995 53 N HN 0.811 nan 8.380 nan 0.000 0.437 54 C N -1.112 118.244 119.300 0.092 0.000 3.491 54 C HA 0.552 5.010 4.460 -0.004 0.000 0.298 54 C C 1.124 176.152 174.990 0.063 0.000 1.424 54 C CA -0.128 58.944 59.018 0.089 0.000 1.772 54 C CB -0.376 27.397 27.740 0.054 0.000 2.447 54 C HN 0.568 nan 8.230 nan 0.000 0.670 55 G N 2.073 110.898 108.800 0.041 0.000 2.221 55 G HA2 -0.246 3.711 3.960 -0.004 0.000 0.265 55 G HA3 -0.246 3.711 3.960 -0.004 0.000 0.265 55 G C -0.115 174.878 174.900 0.155 0.000 1.041 55 G CA -0.015 45.168 45.100 0.137 0.000 0.807 55 G HN 0.635 nan 8.290 nan 0.000 0.502 56 R N -0.408 120.111 120.500 0.032 0.000 2.474 56 R HA 0.425 4.762 4.340 -0.004 0.000 0.295 56 R C -1.347 174.973 176.300 0.034 0.000 0.980 56 R CA -1.935 54.190 56.100 0.041 0.000 0.934 56 R CB 1.343 31.641 30.300 -0.003 0.000 1.101 56 R HN -0.013 nan 8.270 nan 0.000 0.469 57 P HA -0.222 nan 4.420 nan 0.000 0.216 57 P C 0.755 177.913 177.300 -0.236 0.000 1.153 57 P CA 1.190 64.243 63.100 -0.077 0.000 0.858 57 P CB 0.282 32.014 31.700 0.053 0.000 0.789 58 E N -0.185 119.943 120.200 -0.119 0.000 2.150 58 E HA -0.180 4.167 4.350 -0.004 0.000 0.193 58 E C 1.797 178.300 176.600 -0.162 0.000 0.985 58 E CA 0.987 57.316 56.400 -0.117 0.000 0.814 58 E CB -0.081 29.586 29.700 -0.055 0.000 0.752 58 E HN 0.435 nan 8.360 nan 0.000 0.466 59 E N -0.539 119.547 120.200 -0.190 0.000 2.072 59 E HA -0.173 4.175 4.350 -0.004 0.000 0.191 59 E C 1.904 178.285 176.600 -0.364 0.000 0.985 59 E CA 0.818 57.075 56.400 -0.239 0.000 0.801 59 E CB -0.212 29.335 29.700 -0.255 0.000 0.750 59 E HN 0.298 nan 8.360 nan 0.000 0.452 60 Y N 1.683 121.774 120.300 -0.348 0.000 2.224 60 Y HA -0.195 4.353 4.550 -0.004 0.000 0.289 60 Y C 2.373 177.969 175.900 -0.508 0.000 1.146 60 Y CA 1.259 59.064 58.100 -0.492 0.000 1.182 60 Y CB -0.296 37.722 38.460 -0.736 0.000 0.983 60 Y HN 0.052 nan 8.280 nan 0.000 0.524 61 Q N -0.693 118.880 119.800 -0.379 0.000 2.096 61 Q HA -0.175 4.162 4.340 -0.004 0.000 0.204 61 Q C 2.373 178.270 176.000 -0.170 0.000 0.982 61 Q CA 2.018 57.716 55.803 -0.175 0.000 0.850 61 Q CB -0.391 28.284 28.738 -0.106 0.000 0.901 61 Q HN 0.312 nan 8.270 nan 0.000 0.422 62 V N 0.699 120.477 119.914 -0.227 0.000 2.270 62 V HA -0.288 3.829 4.120 -0.004 0.000 0.245 62 V C 2.247 178.006 176.094 -0.558 0.000 1.043 62 V CA 1.803 63.936 62.300 -0.278 0.000 1.014 62 V CB -1.057 30.656 31.823 -0.184 0.000 0.645 62 V HN 0.438 nan 8.190 nan 0.000 0.447 63 A N 0.069 122.424 122.820 -0.774 0.000 1.892 63 A HA -0.316 4.002 4.320 -0.004 0.000 0.218 63 A C 2.411 179.676 177.584 -0.532 0.000 1.188 63 A CA 2.409 53.793 52.037 -1.088 0.000 0.631 63 A CB -0.655 17.986 19.000 -0.599 0.000 0.822 63 A HN 0.504 nan 8.150 nan 0.000 0.447 64 R N -0.671 119.663 120.500 -0.277 0.000 2.081 64 R HA -0.201 4.137 4.340 -0.004 0.000 0.235 64 R C 2.476 178.689 176.300 -0.145 0.000 1.131 64 R CA 1.857 57.872 56.100 -0.141 0.000 0.960 64 R CB -0.336 29.958 30.300 -0.010 0.000 0.856 64 R HN 0.749 nan 8.270 nan 0.000 0.436 65 Q N 0.265 119.968 119.800 -0.161 0.000 2.046 65 Q HA -0.147 4.191 4.340 -0.004 0.000 0.200 65 Q C 2.074 178.000 176.000 -0.123 0.000 0.975 65 Q CA 1.666 57.398 55.803 -0.119 0.000 0.836 65 Q CB 0.008 28.686 28.738 -0.100 0.000 0.896 65 Q HN 0.453 nan 8.270 nan 0.000 0.428 66 I N 0.426 120.878 120.570 -0.198 0.000 2.235 66 I HA -0.257 3.911 4.170 -0.004 0.000 0.241 66 I C 2.229 178.316 176.117 -0.049 0.000 1.085 66 I CA 0.664 61.900 61.300 -0.106 0.000 1.378 66 I CB -0.125 37.837 38.000 -0.063 0.000 1.076 66 I HN 0.211 nan 8.210 nan 0.000 0.415 67 L N 0.437 121.595 121.223 -0.107 0.000 2.131 67 L HA -0.120 4.217 4.340 -0.004 0.000 0.210 67 L C 2.496 179.345 176.870 -0.035 0.000 1.092 67 L CA 1.362 56.188 54.840 -0.023 0.000 0.759 67 L CB -1.095 40.947 42.059 -0.028 0.000 0.903 67 L HN 0.341 nan 8.230 nan 0.000 0.435 68 G N -0.588 108.170 108.800 -0.070 0.000 2.559 68 G HA2 -0.188 3.769 3.960 -0.004 0.000 0.216 68 G HA3 -0.188 3.769 3.960 -0.004 0.000 0.216 68 G C 1.621 176.495 174.900 -0.044 0.000 1.126 68 G CA 0.846 45.910 45.100 -0.060 0.000 0.778 68 G HN 0.511 nan 8.290 nan 0.000 0.543 69 S N -0.494 115.189 115.700 -0.029 0.000 2.548 69 S HA 0.304 4.772 4.470 -0.004 0.000 0.215 69 S C 0.856 175.452 174.600 -0.007 0.000 0.976 69 S CA -0.553 57.634 58.200 -0.021 0.000 0.908 69 S CB -0.077 63.115 63.200 -0.013 0.000 0.781 69 S HN 0.140 nan 8.310 nan 0.000 0.519 70 L N 2.979 124.215 121.223 0.021 0.000 2.499 70 L HA 0.166 4.504 4.340 -0.004 0.000 0.273 70 L C 0.141 176.992 176.870 -0.032 0.000 1.195 70 L CA -0.298 54.584 54.840 0.071 0.000 0.882 70 L CB 0.158 42.310 42.059 0.156 0.000 1.133 70 L HN 0.211 nan 8.230 nan 0.000 0.483 71 N N 4.022 122.597 118.700 -0.209 0.000 3.052 71 N HA 0.204 4.941 4.740 -0.004 0.000 0.302 71 N C -1.409 173.663 175.510 -0.730 0.000 1.332 71 N CA 0.103 52.901 53.050 -0.421 0.000 1.129 71 N CB -0.063 38.159 38.487 -0.443 0.000 1.436 71 N HN 0.358 nan 8.380 nan 0.000 0.536 72 Y N -0.885 119.394 120.300 -0.036 0.000 2.552 72 Y HA 0.349 4.896 4.550 -0.004 0.000 0.337 72 Y C -2.240 173.616 175.900 -0.074 0.000 1.094 72 Y CA -2.155 55.923 58.100 -0.037 0.000 1.028 72 Y CB 1.103 39.546 38.460 -0.029 0.000 1.321 72 Y HN 0.015 nan 8.280 nan 0.000 0.456 73 P HA 0.246 nan 4.420 nan 0.000 0.269 73 P C -0.986 176.192 177.300 -0.203 0.000 1.209 73 P CA 0.076 63.117 63.100 -0.098 0.000 0.776 73 P CB 0.622 32.268 31.700 -0.089 0.000 0.876 74 L N 2.729 123.721 121.223 -0.385 0.000 2.346 74 L HA 0.462 4.799 4.340 -0.004 0.000 0.274 74 L C -0.723 175.703 176.870 -0.739 0.000 1.007 74 L CA -0.857 53.757 54.840 -0.377 0.000 0.818 74 L CB 1.327 43.271 42.059 -0.190 0.000 1.284 74 L HN 0.339 nan 8.230 nan 0.000 0.424 75 Y N 3.323 123.479 120.300 -0.239 0.000 2.326 75 Y HA 0.578 5.126 4.550 -0.004 0.000 0.331 75 Y C -0.337 175.400 175.900 -0.272 0.000 0.962 75 Y CA -0.518 57.290 58.100 -0.487 0.000 1.167 75 Y CB 1.511 39.288 38.460 -1.139 0.000 1.148 75 Y HN 0.292 nan 8.280 nan 0.000 0.463 76 L N 5.947 127.164 121.223 -0.010 0.000 2.365 76 L HA 0.731 5.069 4.340 -0.004 0.000 0.273 76 L C -0.440 176.642 176.870 0.353 0.000 1.000 76 L CA -0.989 53.965 54.840 0.191 0.000 0.819 76 L CB 1.938 44.085 42.059 0.147 0.000 1.284 76 L HN 0.576 nan 8.230 nan 0.000 0.418 77 I N 0.124 120.928 120.570 0.390 0.000 2.828 77 I HA 0.743 4.911 4.170 -0.004 0.000 0.302 77 I C -2.830 173.291 176.117 0.007 0.000 1.101 77 I CA -2.610 58.811 61.300 0.201 0.000 1.031 77 I CB 2.563 40.698 38.000 0.226 0.000 1.231 77 I HN 0.242 nan 8.210 nan 0.000 0.427 78 P HA 0.456 nan 4.420 nan 0.000 0.278 78 P C -0.431 176.704 177.300 -0.275 0.000 1.258 78 P CA -0.157 62.614 63.100 -0.548 0.000 0.811 78 P CB 1.347 32.539 31.700 -0.845 0.000 1.063 79 G N 0.300 108.881 108.800 -0.366 0.000 3.013 79 G HA2 0.228 4.186 3.960 -0.004 0.000 0.278 79 G HA3 0.228 4.186 3.960 -0.004 0.000 0.278 79 G C 0.720 175.479 174.900 -0.235 0.000 1.353 79 G CA -0.708 43.924 45.100 -0.781 0.000 1.043 79 G HN 0.522 nan 8.290 nan 0.000 0.523 80 N N -0.716 117.952 118.700 -0.053 0.000 2.348 80 N HA -0.171 4.567 4.740 -0.004 0.000 0.185 80 N C 1.090 176.633 175.510 0.056 0.000 1.019 80 N CA 1.224 54.349 53.050 0.125 0.000 0.880 80 N CB -0.361 38.291 38.487 0.276 0.000 0.965 80 N HN 0.631 nan 8.380 nan 0.000 0.437 81 H N -0.008 119.074 119.070 0.021 0.000 2.547 81 H HA 0.120 4.674 4.556 -0.004 0.000 0.272 81 H C -0.204 175.146 175.328 0.036 0.000 0.989 81 H CA 0.236 56.306 56.048 0.036 0.000 1.214 81 H CB 0.341 30.100 29.762 -0.006 0.000 1.389 81 H HN 0.304 nan 8.280 nan 0.000 0.577 82 D N 1.283 121.771 120.400 0.147 0.000 2.313 82 D HA 0.038 4.676 4.640 -0.004 0.000 0.247 82 D C -0.262 176.173 176.300 0.225 0.000 1.094 82 D CA 0.013 54.168 54.000 0.258 0.000 0.925 82 D CB 1.464 42.434 40.800 0.282 0.000 1.188 82 D HN 0.208 nan 8.370 nan 0.000 0.430 83 D N 0.345 120.958 120.400 0.355 0.000 2.280 83 D HA 0.113 4.750 4.640 -0.004 0.000 0.236 83 D C 0.727 177.122 176.300 0.159 0.000 1.082 83 D CA -0.441 53.690 54.000 0.217 0.000 0.834 83 D CB 1.123 42.066 40.800 0.237 0.000 1.100 83 D HN -0.013 nan 8.370 nan 0.000 0.486 84 K N 2.365 122.807 120.400 0.068 0.000 2.020 84 K HA -0.159 4.159 4.320 -0.004 0.000 0.212 84 K C 1.871 178.502 176.600 0.052 0.000 1.050 84 K CA 1.697 57.999 56.287 0.025 0.000 0.929 84 K CB -0.131 32.362 32.500 -0.012 0.000 0.714 84 K HN 0.508 nan 8.250 nan 0.000 0.443 85 A N 0.601 123.441 122.820 0.034 0.000 1.877 85 A HA -0.139 4.178 4.320 -0.004 0.000 0.216 85 A C 2.150 179.730 177.584 -0.006 0.000 1.186 85 A CA 1.440 53.487 52.037 0.017 0.000 0.620 85 A CB -0.680 18.331 19.000 0.018 0.000 0.822 85 A HN 0.209 nan 8.150 nan 0.000 0.443 86 L N -2.308 118.900 121.223 -0.025 0.000 2.156 86 L HA -0.086 4.252 4.340 -0.004 0.000 0.208 86 L C 2.438 179.019 176.870 -0.481 0.000 1.095 86 L CA 1.185 55.948 54.840 -0.129 0.000 0.770 86 L CB -0.467 41.547 42.059 -0.075 0.000 0.914 86 L HN 0.517 nan 8.230 nan 0.000 0.439 87 F N 0.540 120.110 119.950 -0.633 0.000 2.069 87 F HA -0.302 4.223 4.527 -0.004 0.000 0.298 87 F C 2.312 177.968 175.800 -0.240 0.000 1.113 87 F CA 1.605 59.294 58.000 -0.518 0.000 1.214 87 F CB -0.042 38.873 39.000 -0.142 0.000 0.978 87 F HN -0.083 nan 8.300 nan 0.000 0.474 88 L N 0.854 122.158 121.223 0.135 0.000 2.017 88 L HA -0.220 4.118 4.340 -0.004 0.000 0.208 88 L C 2.429 179.252 176.870 -0.078 0.000 1.073 88 L CA 2.326 57.200 54.840 0.056 0.000 0.745 88 L CB -0.983 41.107 42.059 0.053 0.000 0.894 88 L HN 0.373 nan 8.230 nan 0.000 0.432 89 E N -1.708 118.421 120.200 -0.119 0.000 2.085 89 E HA -0.276 4.072 4.350 -0.004 0.000 0.194 89 E C 2.017 178.415 176.600 -0.337 0.000 0.994 89 E CA 1.834 58.098 56.400 -0.226 0.000 0.801 89 E CB -0.272 29.272 29.700 -0.261 0.000 0.743 89 E HN 0.648 nan 8.360 nan 0.000 0.453 90 Y N -0.435 119.715 120.300 -0.250 0.000 2.347 90 Y HA 0.105 4.652 4.550 -0.004 0.000 0.294 90 Y C 1.901 177.660 175.900 -0.235 0.000 1.117 90 Y CA 0.602 58.570 58.100 -0.220 0.000 1.184 90 Y CB 0.427 38.764 38.460 -0.204 0.000 1.047 90 Y HN 0.027 nan 8.280 nan 0.000 0.546 91 L N -0.756 120.346 121.223 -0.203 0.000 2.609 91 L HA 0.035 4.373 4.340 -0.004 0.000 0.230 91 L C 2.269 179.013 176.870 -0.211 0.000 1.087 91 L CA 0.164 54.831 54.840 -0.287 0.000 0.874 91 L CB -0.274 41.413 42.059 -0.620 0.000 1.114 91 L HN 0.099 nan 8.230 nan 0.000 0.488 92 Q N 1.797 121.508 119.800 -0.148 0.000 2.152 92 Q HA -0.185 4.152 4.340 -0.004 0.000 0.206 92 Q C -0.636 175.311 176.000 -0.089 0.000 0.985 92 Q CA 1.927 57.682 55.803 -0.081 0.000 0.863 92 Q CB -0.995 27.716 28.738 -0.045 0.000 0.904 92 Q HN 0.300 nan 8.270 nan 0.000 0.422 93 P HA -0.123 nan 4.420 nan 0.000 0.220 93 P C 1.048 178.290 177.300 -0.096 0.000 1.144 93 P CA 1.129 64.174 63.100 -0.092 0.000 0.800 93 P CB -0.162 31.482 31.700 -0.095 0.000 0.772 94 L N -2.867 118.288 121.223 -0.113 0.000 2.477 94 L HA 0.090 4.427 4.340 -0.004 0.000 0.220 94 L C 0.956 177.734 176.870 -0.152 0.000 1.106 94 L CA 0.328 55.093 54.840 -0.124 0.000 0.851 94 L CB 0.065 42.048 42.059 -0.126 0.000 0.994 94 L HN -0.001 nan 8.230 nan 0.000 0.462 95 C N 0.484 119.702 119.300 -0.136 0.000 3.498 95 C HA 0.349 4.807 4.460 -0.004 0.000 0.218 95 C C -1.476 173.471 174.990 -0.072 0.000 1.284 95 C CA -1.226 57.706 59.018 -0.144 0.000 1.343 95 C CB -0.026 27.638 27.740 -0.127 0.000 1.825 95 C HN 0.064 nan 8.230 nan 0.000 0.518 96 P HA -0.134 nan 4.420 nan 0.000 0.219 96 P C 1.265 178.563 177.300 -0.003 0.000 1.146 96 P CA 1.435 64.515 63.100 -0.034 0.000 0.808 96 P CB 0.141 31.820 31.700 -0.034 0.000 0.779 97 Q N -1.080 118.732 119.800 0.019 0.000 2.437 97 Q HA -0.049 4.288 4.340 -0.004 0.000 0.210 97 Q C 1.918 177.947 176.000 0.047 0.000 0.972 97 Q CA 0.701 56.539 55.803 0.058 0.000 0.903 97 Q CB -0.795 28.018 28.738 0.125 0.000 0.967 97 Q HN 0.283 nan 8.270 nan 0.000 0.486 98 L N -0.876 120.367 121.223 0.035 0.000 2.012 98 L HA -0.167 4.171 4.340 -0.004 0.000 0.210 98 L C 1.312 178.181 176.870 -0.001 0.000 1.073 98 L CA 1.207 56.066 54.840 0.031 0.000 0.748 98 L CB -0.591 41.514 42.059 0.076 0.000 0.891 98 L HN 0.479 nan 8.230 nan 0.000 0.431 99 G N -1.441 107.360 108.800 0.002 0.000 2.337 99 G HA2 -0.172 3.785 3.960 -0.004 0.000 0.197 99 G HA3 -0.172 3.785 3.960 -0.004 0.000 0.197 99 G C 0.039 174.933 174.900 -0.010 0.000 1.238 99 G CA -0.043 45.052 45.100 -0.009 0.000 1.119 99 G HN 0.243 nan 8.290 nan 0.000 0.514 100 S N -0.869 114.822 115.700 -0.015 0.000 3.009 100 S HA 0.434 4.902 4.470 -0.004 0.000 0.254 100 S C -0.527 174.062 174.600 -0.018 0.000 1.004 100 S CA 0.940 59.130 58.200 -0.017 0.000 1.119 100 S CB 0.898 64.085 63.200 -0.020 0.000 1.075 100 S HN 0.867 nan 8.310 nan 0.000 0.618 101 D N 1.941 122.329 120.400 -0.020 0.000 2.441 101 D HA 0.636 5.273 4.640 -0.004 0.000 0.231 101 D C 1.065 177.352 176.300 -0.022 0.000 1.073 101 D CA -0.277 53.710 54.000 -0.022 0.000 0.850 101 D CB 1.522 42.306 40.800 -0.027 0.000 1.062 101 D HN 0.152 nan 8.370 nan 0.000 0.524 102 A N 4.117 126.929 122.820 -0.013 0.000 2.070 102 A HA -0.189 4.128 4.320 -0.004 0.000 0.220 102 A C 1.626 179.195 177.584 -0.025 0.000 1.159 102 A CA 1.199 53.231 52.037 -0.008 0.000 0.656 102 A CB -0.382 18.619 19.000 0.001 0.000 0.800 102 A HN 0.683 nan 8.150 nan 0.000 0.453 103 N N -0.706 117.979 118.700 -0.024 0.000 2.412 103 N HA 0.025 4.763 4.740 -0.004 0.000 0.184 103 N C -0.304 175.182 175.510 -0.040 0.000 1.101 103 N CA 0.486 53.521 53.050 -0.025 0.000 0.881 103 N CB 0.108 38.588 38.487 -0.012 0.000 0.969 103 N HN 0.560 nan 8.380 nan 0.000 0.459 104 N N 0.094 118.759 118.700 -0.059 0.000 2.646 104 N HA 0.221 4.959 4.740 -0.004 0.000 0.303 104 N C -1.259 174.169 175.510 -0.137 0.000 1.921 104 N CA -0.153 52.838 53.050 -0.099 0.000 0.872 104 N CB 0.708 39.141 38.487 -0.090 0.000 1.327 104 N HN -0.023 nan 8.380 nan 0.000 0.492 105 M N 1.096 120.625 119.600 -0.118 0.000 2.143 105 M HA 0.348 4.826 4.480 -0.004 0.000 0.348 105 M C -0.075 176.126 176.300 -0.165 0.000 1.375 105 M CA 0.485 55.720 55.300 -0.108 0.000 1.124 105 M CB 0.474 33.037 32.600 -0.061 0.000 1.669 105 M HN 0.065 nan 8.290 nan 0.000 0.469 106 R N 2.299 122.664 120.500 -0.225 0.000 2.604 106 R HA 0.634 4.972 4.340 -0.004 0.000 0.261 106 R C -1.684 174.461 176.300 -0.258 0.000 1.080 106 R CA -0.727 55.120 56.100 -0.421 0.000 0.917 106 R CB 2.124 31.789 30.300 -1.059 0.000 1.252 106 R HN 1.006 nan 8.270 nan 0.000 0.456 107 C N -0.354 118.939 119.300 -0.012 0.000 3.171 107 C HA 0.910 5.368 4.460 -0.004 0.000 0.336 107 C C -0.616 174.726 174.990 0.587 0.000 1.198 107 C CA -0.975 58.194 59.018 0.252 0.000 1.319 107 C CB 1.317 29.184 27.740 0.211 0.000 1.682 107 C HN 0.931 nan 8.230 nan 0.000 0.497 108 A N 1.745 124.918 122.820 0.588 0.000 2.305 108 A HA 0.814 5.131 4.320 -0.004 0.000 0.322 108 A C -0.669 177.079 177.584 0.274 0.000 1.187 108 A CA -0.484 51.803 52.037 0.417 0.000 0.825 108 A CB 0.875 20.028 19.000 0.256 0.000 1.164 108 A HN 1.511 nan 8.150 nan 0.000 0.498 109 V N 3.421 123.473 119.914 0.230 0.000 2.409 109 V HA 0.376 4.493 4.120 -0.004 0.000 0.291 109 V C -0.659 175.502 176.094 0.113 0.000 1.020 109 V CA -0.434 61.957 62.300 0.152 0.000 0.848 109 V CB 1.687 33.582 31.823 0.119 0.000 0.990 109 V HN 0.978 nan 8.190 nan 0.000 0.430 110 D N 2.102 122.529 120.400 0.044 0.000 2.957 110 D HA 0.106 4.743 4.640 -0.004 0.000 0.352 110 D C 0.031 176.277 176.300 -0.089 0.000 1.352 110 D CA -0.349 53.659 54.000 0.013 0.000 0.831 110 D CB 0.778 41.595 40.800 0.028 0.000 1.147 110 D HN 0.376 nan 8.370 nan 0.000 0.467 111 D N 0.118 120.353 120.400 -0.275 0.000 2.264 111 D HA -0.015 4.623 4.640 -0.004 0.000 0.208 111 D C 0.271 176.227 176.300 -0.573 0.000 0.966 111 D CA 0.793 54.467 54.000 -0.543 0.000 0.864 111 D CB 0.144 40.364 40.800 -0.967 0.000 0.933 111 D HN 0.325 nan 8.370 nan 0.000 0.499 112 F N -0.566 119.433 119.950 0.082 0.000 2.572 112 F HA 0.524 5.049 4.527 -0.004 0.000 0.342 112 F C 1.543 177.391 175.800 0.081 0.000 1.064 112 F CA -1.244 56.804 58.000 0.081 0.000 1.008 112 F CB 0.527 39.583 39.000 0.095 0.000 1.303 112 F HN -0.292 nan 8.300 nan 0.000 0.492 113 A N -0.416 122.580 122.820 0.294 0.000 2.024 113 A HA 0.003 4.320 4.320 -0.004 0.000 0.220 113 A C 0.830 178.530 177.584 0.194 0.000 1.164 113 A CA 1.398 53.548 52.037 0.189 0.000 0.643 113 A CB -0.964 18.128 19.000 0.154 0.000 0.806 113 A HN 0.611 nan 8.150 nan 0.000 0.451 114 T N -0.103 114.617 114.554 0.277 0.000 2.794 114 T HA 0.449 4.796 4.350 -0.004 0.000 0.280 114 T C -0.033 174.821 174.700 0.256 0.000 0.987 114 T CA -0.570 61.693 62.100 0.271 0.000 0.993 114 T CB 1.412 70.548 68.868 0.448 0.000 0.939 114 T HN 0.440 nan 8.240 nan 0.000 0.449 115 R N 2.966 123.542 120.500 0.128 0.000 2.537 115 R HA 0.326 4.664 4.340 -0.004 0.000 0.280 115 R C -0.733 175.615 176.300 0.081 0.000 1.058 115 R CA -0.123 56.031 56.100 0.090 0.000 1.057 115 R CB 0.132 30.429 30.300 -0.004 0.000 0.973 115 R HN 0.550 nan 8.270 nan 0.000 0.438 116 L N 6.237 127.535 121.223 0.125 0.000 2.307 116 L HA 0.458 4.796 4.340 -0.004 0.000 0.284 116 L C -0.669 176.182 176.870 -0.033 0.000 1.023 116 L CA -0.809 54.060 54.840 0.048 0.000 0.810 116 L CB 1.384 43.547 42.059 0.173 0.000 1.231 116 L HN 0.493 nan 8.230 nan 0.000 0.423 117 L N 3.601 124.719 121.223 -0.175 0.000 2.376 117 L HA 0.530 4.867 4.340 -0.004 0.000 0.275 117 L C -1.156 175.676 176.870 -0.062 0.000 0.987 117 L CA -0.256 54.614 54.840 0.050 0.000 0.828 117 L CB 1.739 43.822 42.059 0.039 0.000 1.249 117 L HN 0.389 nan 8.230 nan 0.000 0.409 118 F N 4.702 124.837 119.950 0.308 0.000 2.449 118 F HA 0.635 5.160 4.527 -0.004 0.000 0.342 118 F C 0.313 176.182 175.800 0.116 0.000 1.127 118 F CA -0.695 57.438 58.000 0.223 0.000 0.975 118 F CB 1.644 40.736 39.000 0.153 0.000 1.146 118 F HN 0.270 nan 8.300 nan 0.000 0.444 119 I N -1.158 119.561 120.570 0.248 0.000 3.042 119 I HA 0.658 4.825 4.170 -0.004 0.000 0.310 119 I C -1.468 174.700 176.117 0.086 0.000 1.117 119 I CA -0.964 60.394 61.300 0.098 0.000 1.003 119 I CB 2.362 40.415 38.000 0.088 0.000 1.228 119 I HN 0.258 nan 8.210 nan 0.000 0.443 120 D N 2.203 122.609 120.400 0.011 0.000 2.427 120 D HA 0.284 4.922 4.640 -0.004 0.000 0.226 120 D C 0.624 176.947 176.300 0.038 0.000 1.076 120 D CA -0.325 53.673 54.000 -0.003 0.000 0.849 120 D CB 1.421 42.174 40.800 -0.078 0.000 1.052 120 D HN 0.638 nan 8.370 nan 0.000 0.515 121 S N 1.389 117.160 115.700 0.118 0.000 2.575 121 S HA 0.047 4.515 4.470 -0.004 0.000 0.215 121 S C 0.851 175.527 174.600 0.127 0.000 0.966 121 S CA -0.438 57.841 58.200 0.132 0.000 0.911 121 S CB -0.319 63.006 63.200 0.209 0.000 0.780 121 S HN 0.365 nan 8.310 nan 0.000 0.514 122 S N 1.572 117.362 115.700 0.150 0.000 2.576 122 S HA 0.467 4.935 4.470 -0.004 0.000 0.276 122 S C -0.182 174.456 174.600 0.062 0.000 1.339 122 S CA -0.718 57.568 58.200 0.142 0.000 1.039 122 S CB 0.843 64.087 63.200 0.073 0.000 0.902 122 S HN 0.452 nan 8.310 nan 0.000 0.516 123 R N 1.241 121.769 120.500 0.047 0.000 2.532 123 R HA 0.523 4.860 4.340 -0.004 0.000 0.297 123 R C -0.510 175.794 176.300 0.007 0.000 0.984 123 R CA -0.605 55.511 56.100 0.026 0.000 0.884 123 R CB 1.762 32.072 30.300 0.017 0.000 1.182 123 R HN 0.948 nan 8.270 nan 0.000 0.442 124 A N 1.517 124.334 122.820 -0.004 0.000 2.548 124 A HA 0.370 4.687 4.320 -0.004 0.000 0.247 124 A C 1.154 178.727 177.584 -0.019 0.000 1.067 124 A CA 1.178 53.212 52.037 -0.006 0.000 0.757 124 A CB -0.173 18.822 19.000 -0.008 0.000 0.996 124 A HN 1.093 nan 8.150 nan 0.000 0.504 125 G N 0.963 109.757 108.800 -0.010 0.000 2.157 125 G HA2 -0.037 3.921 3.960 -0.004 0.000 0.239 125 G HA3 -0.037 3.921 3.960 -0.004 0.000 0.239 125 G C 0.340 175.231 174.900 -0.015 0.000 0.982 125 G CA 0.747 45.837 45.100 -0.016 0.000 0.650 125 G HN 1.906 nan 8.290 nan 0.000 0.527 126 T N -1.688 112.864 114.554 -0.003 0.000 2.853 126 T HA 0.615 4.962 4.350 -0.004 0.000 0.311 126 T C 1.106 175.838 174.700 0.054 0.000 1.307 126 T CA 0.774 62.881 62.100 0.012 0.000 1.019 126 T CB 1.485 70.348 68.868 -0.009 0.000 1.264 126 T HN 0.219 nan 8.240 nan 0.000 0.497 127 S N 1.082 116.838 115.700 0.094 0.000 2.478 127 S HA 0.147 4.614 4.470 -0.004 0.000 0.222 127 S C 0.673 175.432 174.600 0.266 0.000 1.008 127 S CA 0.277 58.599 58.200 0.204 0.000 0.928 127 S CB -0.012 63.317 63.200 0.215 0.000 0.781 127 S HN 0.542 nan 8.310 nan 0.000 0.518 128 K N 1.710 122.183 120.400 0.121 0.000 2.380 128 K HA 0.280 4.597 4.320 -0.004 0.000 0.267 128 K C 0.597 177.015 176.600 -0.303 0.000 0.990 128 K CA -0.038 56.259 56.287 0.016 0.000 0.946 128 K CB 0.135 32.659 32.500 0.040 0.000 0.937 128 K HN 0.193 nan 8.250 nan 0.000 0.491 129 G N 0.963 109.369 108.800 -0.657 0.000 2.476 129 G HA2 0.249 4.207 3.960 -0.004 0.000 0.286 129 G HA3 0.249 4.207 3.960 -0.004 0.000 0.286 129 G C -1.378 173.459 174.900 -0.105 0.000 1.177 129 G CA -0.620 43.972 45.100 -0.847 0.000 0.870 129 G HN 0.677 nan 8.290 nan 0.000 0.528 130 W N 2.569 123.715 121.300 -0.255 0.000 3.439 130 W HA 0.427 5.085 4.660 -0.004 0.000 0.323 130 W C -1.858 174.604 176.519 -0.095 0.000 1.174 130 W CA -0.801 56.462 57.345 -0.137 0.000 1.224 130 W CB 1.349 30.746 29.460 -0.104 0.000 1.348 130 W HN 0.309 nan 8.180 nan 0.000 0.498 131 L N 5.850 126.664 121.223 -0.681 0.000 2.261 131 L HA 0.198 4.536 4.340 -0.004 0.000 0.289 131 L C 1.299 177.817 176.870 -0.586 0.000 1.059 131 L CA -0.216 54.333 54.840 -0.485 0.000 0.816 131 L CB 1.287 43.096 42.059 -0.417 0.000 1.191 131 L HN 0.382 nan 8.230 nan 0.000 0.431 132 T N -2.268 112.197 114.554 -0.148 0.000 2.903 132 T HA -0.054 4.294 4.350 -0.004 0.000 0.314 132 T C 0.976 175.662 174.700 -0.024 0.000 1.078 132 T CA -0.503 61.627 62.100 0.049 0.000 1.114 132 T CB 1.083 70.020 68.868 0.115 0.000 0.987 132 T HN 0.635 nan 8.240 nan 0.000 0.548 133 D N 0.455 120.890 120.400 0.059 0.000 2.133 133 D HA -0.227 4.411 4.640 -0.004 0.000 0.192 133 D C 1.860 178.175 176.300 0.025 0.000 1.001 133 D CA 2.092 56.111 54.000 0.032 0.000 0.844 133 D CB -0.215 40.628 40.800 0.071 0.000 0.944 133 D HN 0.916 nan 8.370 nan 0.000 0.447 134 E N -1.364 118.860 120.200 0.040 0.000 2.208 134 E HA -0.104 4.244 4.350 -0.004 0.000 0.193 134 E C 1.687 178.331 176.600 0.073 0.000 0.988 134 E CA 1.252 57.682 56.400 0.051 0.000 0.828 134 E CB 0.026 29.747 29.700 0.035 0.000 0.763 134 E HN 0.215 nan 8.360 nan 0.000 0.478 135 T N 1.072 115.647 114.554 0.035 0.000 2.737 135 T HA -0.083 4.265 4.350 -0.004 0.000 0.265 135 T C 1.857 176.622 174.700 0.108 0.000 1.038 135 T CA 1.282 63.417 62.100 0.059 0.000 1.144 135 T CB -0.170 68.692 68.868 -0.010 0.000 0.866 135 T HN 0.171 nan 8.240 nan 0.000 0.434 136 I N 1.150 121.726 120.570 0.009 0.000 2.163 136 I HA -0.210 3.958 4.170 -0.004 0.000 0.243 136 I C 2.794 178.927 176.117 0.026 0.000 1.085 136 I CA 1.178 62.466 61.300 -0.019 0.000 1.347 136 I CB -0.433 37.510 38.000 -0.094 0.000 1.044 136 I HN 0.240 nan 8.210 nan 0.000 0.408 137 S N -0.100 115.629 115.700 0.048 0.000 2.368 137 S HA -0.260 4.207 4.470 -0.004 0.000 0.225 137 S C 1.837 176.486 174.600 0.082 0.000 1.030 137 S CA 1.346 59.575 58.200 0.048 0.000 0.999 137 S CB -0.487 62.742 63.200 0.048 0.000 0.844 137 S HN 0.586 nan 8.310 nan 0.000 0.459 138 W N 1.247 122.521 121.300 -0.044 0.000 2.381 138 W HA 0.016 4.673 4.660 -0.004 0.000 0.301 138 W C 1.669 178.153 176.519 -0.058 0.000 1.205 138 W CA 0.645 57.968 57.345 -0.037 0.000 1.285 138 W CB -0.454 28.994 29.460 -0.019 0.000 1.133 138 W HN 0.256 nan 8.180 nan 0.000 0.521 139 L N 1.282 122.581 121.223 0.128 0.000 1.989 139 L HA -0.234 4.104 4.340 -0.004 0.000 0.211 139 L C 2.438 179.136 176.870 -0.287 0.000 1.071 139 L CA 2.515 57.285 54.840 -0.115 0.000 0.749 139 L CB -1.706 40.368 42.059 0.025 0.000 0.890 139 L HN 0.220 nan 8.230 nan 0.000 0.431 140 E N -1.081 119.008 120.200 -0.184 0.000 2.110 140 E HA -0.206 4.141 4.350 -0.004 0.000 0.193 140 E C 2.159 178.596 176.600 -0.272 0.000 0.988 140 E CA 1.081 57.343 56.400 -0.230 0.000 0.804 140 E CB 0.004 29.684 29.700 -0.033 0.000 0.745 140 E HN 0.474 nan 8.360 nan 0.000 0.458 141 A N 0.800 123.487 122.820 -0.223 0.000 1.902 141 A HA -0.232 4.086 4.320 -0.004 0.000 0.217 141 A C 2.136 179.544 177.584 -0.293 0.000 1.181 141 A CA 1.441 53.362 52.037 -0.194 0.000 0.623 141 A CB -0.472 18.424 19.000 -0.173 0.000 0.818 141 A HN 0.248 nan 8.150 nan 0.000 0.443 142 Q N -0.180 119.307 119.800 -0.522 0.000 2.084 142 Q HA -0.100 4.238 4.340 -0.004 0.000 0.202 142 Q C 2.158 177.911 176.000 -0.413 0.000 0.978 142 Q CA 1.429 56.912 55.803 -0.534 0.000 0.844 142 Q CB -0.525 27.758 28.738 -0.758 0.000 0.898 142 Q HN 0.742 nan 8.270 nan 0.000 0.426 143 L N -1.068 119.841 121.223 -0.524 0.000 2.131 143 L HA -0.057 4.281 4.340 -0.004 0.000 0.206 143 L C 2.257 178.779 176.870 -0.580 0.000 1.087 143 L CA 0.550 54.996 54.840 -0.657 0.000 0.767 143 L CB -0.418 40.969 42.059 -1.120 0.000 0.917 143 L HN 0.067 nan 8.230 nan 0.000 0.441 144 F N 1.234 120.807 119.950 -0.628 0.000 2.146 144 F HA -0.159 4.365 4.527 -0.005 0.000 0.298 144 F C 2.205 177.943 175.800 -0.104 0.000 1.096 144 F CA 1.538 59.429 58.000 -0.181 0.000 1.275 144 F CB 0.089 39.062 39.000 -0.045 0.000 1.008 144 F HN 0.009 nan 8.300 nan 0.000 0.480 145 E N -0.824 119.324 120.200 -0.087 0.000 2.489 145 E HA 0.091 4.439 4.350 -0.004 0.000 0.193 145 E C 1.959 178.469 176.600 -0.150 0.000 1.057 145 E CA 0.391 56.720 56.400 -0.119 0.000 0.866 145 E CB -0.041 29.638 29.700 -0.036 0.000 0.916 145 E HN 0.476 nan 8.360 nan 0.000 0.500 146 G N 0.350 109.044 108.800 -0.177 0.000 3.042 146 G HA2 0.226 4.183 3.960 -0.004 0.000 0.212 146 G HA3 0.226 4.183 3.960 -0.004 0.000 0.212 146 G C 0.967 175.798 174.900 -0.114 0.000 1.166 146 G CA 0.172 45.184 45.100 -0.146 0.000 0.767 146 G HN 0.389 nan 8.290 nan 0.000 0.546 147 G N 1.166 109.889 108.800 -0.128 0.000 2.614 147 G HA2 -0.362 3.595 3.960 -0.004 0.000 0.303 147 G HA3 -0.362 3.595 3.960 -0.004 0.000 0.303 147 G C 0.640 175.506 174.900 -0.056 0.000 1.270 147 G CA 0.641 45.684 45.100 -0.095 0.000 0.988 147 G HN 0.253 nan 8.290 nan 0.000 0.551 148 D N 0.926 121.303 120.400 -0.039 0.000 2.350 148 D HA 0.105 4.743 4.640 -0.004 0.000 0.213 148 D C 1.272 177.566 176.300 -0.011 0.000 1.031 148 D CA 0.418 54.407 54.000 -0.019 0.000 0.861 148 D CB 0.118 40.910 40.800 -0.014 0.000 0.926 148 D HN 0.501 nan 8.370 nan 0.000 0.520 149 K N 2.694 123.084 120.400 -0.017 0.000 2.447 149 K HA 0.056 4.373 4.320 -0.004 0.000 0.281 149 K C -2.320 174.275 176.600 -0.009 0.000 1.031 149 K CA -1.228 55.058 56.287 -0.002 0.000 1.019 149 K CB 0.672 33.170 32.500 -0.003 0.000 0.918 149 K HN -0.065 nan 8.250 nan 0.000 0.476 150 P HA 0.020 nan 4.420 nan 0.000 0.269 150 P C -1.367 175.909 177.300 -0.039 0.000 1.215 150 P CA -0.213 62.880 63.100 -0.011 0.000 0.780 150 P CB 1.014 32.728 31.700 0.023 0.000 0.898 151 A N 1.347 124.101 122.820 -0.109 0.000 2.386 151 A HA 0.677 4.994 4.320 -0.004 0.000 0.311 151 A C -0.228 177.177 177.584 -0.298 0.000 1.068 151 A CA -0.474 51.465 52.037 -0.163 0.000 0.743 151 A CB 1.396 20.290 19.000 -0.177 0.000 1.258 151 A HN 0.572 nan 8.150 nan 0.000 0.429 152 T N 0.952 115.280 114.554 -0.377 0.000 2.841 152 T HA 0.673 5.021 4.350 -0.004 0.000 0.283 152 T C -0.661 173.697 174.700 -0.571 0.000 1.000 152 T CA -0.426 61.294 62.100 -0.633 0.000 0.977 152 T CB 0.265 68.464 68.868 -1.115 0.000 0.979 152 T HN 0.455 nan 8.240 nan 0.000 0.446 153 I N 3.997 124.213 120.570 -0.589 0.000 2.392 153 I HA 0.440 4.607 4.170 -0.004 0.000 0.295 153 I C -0.775 174.991 176.117 -0.585 0.000 0.985 153 I CA -0.962 60.081 61.300 -0.428 0.000 1.221 153 I CB 1.190 39.039 38.000 -0.252 0.000 1.366 153 I HN 0.603 nan 8.210 nan 0.000 0.467 154 F N 7.056 126.863 119.950 -0.238 0.000 2.444 154 F HA 0.604 5.129 4.527 -0.003 0.000 0.342 154 F C 0.271 176.102 175.800 0.051 0.000 1.121 154 F CA -0.631 57.328 58.000 -0.069 0.000 0.997 154 F CB 1.417 40.331 39.000 -0.143 0.000 1.130 154 F HN 0.312 nan 8.300 nan 0.000 0.454 155 M N 0.748 120.499 119.600 0.251 0.000 2.569 155 M HA 0.460 4.938 4.480 -0.004 0.000 0.279 155 M C -0.506 175.941 176.300 0.245 0.000 1.253 155 M CA -0.786 54.645 55.300 0.218 0.000 0.867 155 M CB 2.158 34.831 32.600 0.121 0.000 1.727 155 M HN 0.565 nan 8.290 nan 0.000 0.467 156 H N 0.220 119.368 119.070 0.131 0.000 2.333 156 H HA 0.200 4.754 4.556 -0.004 0.000 0.302 156 H C -0.364 174.930 175.328 -0.057 0.000 1.075 156 H CA 2.036 58.105 56.048 0.034 0.000 1.348 156 H CB 0.146 29.866 29.762 -0.070 0.000 1.393 156 H HN 0.713 nan 8.280 nan 0.000 0.509 157 H N 0.548 119.587 119.070 -0.053 0.000 2.502 157 H HA 0.260 4.813 4.556 -0.004 0.000 0.327 157 H C -2.240 173.067 175.328 -0.035 0.000 1.099 157 H CA -2.478 53.478 56.048 -0.152 0.000 1.323 157 H CB 0.898 30.569 29.762 -0.152 0.000 1.450 157 H HN 0.298 nan 8.280 nan 0.000 0.502 158 P HA -0.012 nan 4.420 nan 0.000 0.268 158 P C -2.084 175.247 177.300 0.052 0.000 1.204 158 P CA -1.311 61.836 63.100 0.078 0.000 0.768 158 P CB 0.621 32.382 31.700 0.101 0.000 0.842 159 P HA 0.091 nan 4.420 nan 0.000 0.257 159 P C -0.266 176.997 177.300 -0.060 0.000 1.281 159 P CA 0.560 63.627 63.100 -0.055 0.000 0.826 159 P CB 0.099 31.733 31.700 -0.110 0.000 1.237 160 L N -3.601 117.608 121.223 -0.023 0.000 2.465 160 L HA 0.793 5.131 4.340 -0.004 0.000 0.257 160 L C -3.121 173.772 176.870 0.038 0.000 0.988 160 L CA -2.797 52.035 54.840 -0.012 0.000 0.827 160 L CB 1.904 43.926 42.059 -0.062 0.000 1.397 160 L HN -0.439 nan 8.230 nan 0.000 0.410 161 P HA 0.221 nan 4.420 nan 0.000 0.271 161 P C -0.130 177.223 177.300 0.087 0.000 1.216 161 P CA -0.114 63.024 63.100 0.064 0.000 0.776 161 P CB 1.225 32.958 31.700 0.053 0.000 0.881 162 L N 1.036 122.322 121.223 0.105 0.000 2.766 162 L HA 0.309 4.646 4.340 -0.004 0.000 0.242 162 L C 1.546 178.571 176.870 0.259 0.000 1.136 162 L CA 0.390 55.338 54.840 0.179 0.000 0.933 162 L CB -0.161 42.024 42.059 0.210 0.000 1.241 162 L HN 0.707 nan 8.230 nan 0.000 0.522 163 G N 0.835 109.721 108.800 0.143 0.000 2.176 163 G HA2 -0.344 3.614 3.960 -0.004 0.000 0.253 163 G HA3 -0.344 3.614 3.960 -0.004 0.000 0.253 163 G C 0.130 174.919 174.900 -0.184 0.000 0.979 163 G CA 0.216 45.414 45.100 0.164 0.000 0.641 163 G HN 0.524 nan 8.290 nan 0.000 0.530 164 N N 0.441 118.893 118.700 -0.414 0.000 2.401 164 N HA 0.555 5.293 4.740 -0.004 0.000 0.255 164 N C 1.677 176.976 175.510 -0.352 0.000 1.110 164 N CA 0.546 53.161 53.050 -0.724 0.000 0.949 164 N CB 0.520 38.669 38.487 -0.563 0.000 1.110 164 N HN 0.377 nan 8.380 nan 0.000 0.490 165 A N 3.322 125.949 122.820 -0.322 0.000 1.940 165 A HA -0.234 4.084 4.320 -0.004 0.000 0.219 165 A C 2.020 179.529 177.584 -0.124 0.000 1.176 165 A CA 1.308 53.225 52.037 -0.200 0.000 0.631 165 A CB -0.504 18.399 19.000 -0.162 0.000 0.814 165 A HN 0.868 nan 8.150 nan 0.000 0.446 166 Q N -1.667 118.066 119.800 -0.111 0.000 2.079 166 Q HA -0.103 4.234 4.340 -0.004 0.000 0.200 166 Q C 1.808 177.773 176.000 -0.057 0.000 0.974 166 Q CA 1.536 57.296 55.803 -0.071 0.000 0.840 166 Q CB -0.075 28.633 28.738 -0.050 0.000 0.898 166 Q HN 0.569 nan 8.270 nan 0.000 0.430 167 M N -0.293 119.261 119.600 -0.077 0.000 2.567 167 M HA 0.030 4.507 4.480 -0.004 0.000 0.261 167 M C 1.051 177.369 176.300 0.030 0.000 1.180 167 M CA 0.559 55.831 55.300 -0.045 0.000 1.143 167 M CB -0.230 32.324 32.600 -0.077 0.000 1.319 167 M HN 0.081 nan 8.290 nan 0.000 0.490 168 D N 1.428 121.825 120.400 -0.005 0.000 2.104 168 D HA -0.114 4.524 4.640 -0.004 0.000 0.194 168 D C -0.787 175.548 176.300 0.058 0.000 0.994 168 D CA 1.526 55.542 54.000 0.027 0.000 0.830 168 D CB -1.603 39.186 40.800 -0.020 0.000 0.959 168 D HN 0.234 nan 8.370 nan 0.000 0.452 169 P HA -0.043 nan 4.420 nan 0.000 0.222 169 P C 1.159 178.521 177.300 0.104 0.000 1.147 169 P CA 0.860 63.993 63.100 0.055 0.000 0.790 169 P CB -0.227 31.492 31.700 0.031 0.000 0.780 170 I N -5.809 114.859 120.570 0.163 0.000 3.877 170 I HA 0.538 4.705 4.170 -0.004 0.000 0.332 170 I C 0.602 176.973 176.117 0.423 0.000 1.525 170 I CA -0.922 60.545 61.300 0.279 0.000 1.146 170 I CB -0.067 38.132 38.000 0.333 0.000 1.137 170 I HN -0.270 nan 8.210 nan 0.000 0.424 171 A N 0.798 123.788 122.820 0.283 0.000 2.262 171 A HA 0.250 4.567 4.320 -0.004 0.000 0.273 171 A C 0.279 177.939 177.584 0.127 0.000 1.202 171 A CA -0.257 51.935 52.037 0.259 0.000 0.811 171 A CB 0.169 19.269 19.000 0.167 0.000 1.159 171 A HN 0.584 nan 8.150 nan 0.000 0.505 172 C N 0.335 119.680 119.300 0.076 0.000 2.663 172 C HA 0.166 4.624 4.460 -0.004 0.000 0.398 172 C C 1.715 176.711 174.990 0.010 0.000 1.356 172 C CA 0.173 59.174 59.018 -0.028 0.000 1.629 172 C CB -1.933 25.786 27.740 -0.036 0.000 2.402 172 C HN 1.009 nan 8.230 nan 0.000 0.598 173 E N 3.238 123.480 120.200 0.070 0.000 2.110 173 E HA -0.198 4.149 4.350 -0.004 0.000 0.193 173 E C 1.261 177.951 176.600 0.150 0.000 0.988 173 E CA 1.658 58.160 56.400 0.171 0.000 0.804 173 E CB 0.027 29.915 29.700 0.313 0.000 0.745 173 E HN 0.973 nan 8.360 nan 0.000 0.458 174 N N -1.421 117.223 118.700 -0.092 0.000 2.453 174 N HA 0.142 4.879 4.740 -0.004 0.000 0.270 174 N C 1.239 176.442 175.510 -0.512 0.000 1.195 174 N CA 0.147 52.957 53.050 -0.400 0.000 0.902 174 N CB 0.954 38.936 38.487 -0.842 0.000 1.186 174 N HN 0.032 nan 8.380 nan 0.000 0.510 175 G N 1.425 110.088 108.800 -0.228 0.000 2.470 175 G HA2 -0.326 3.632 3.960 -0.004 0.000 0.220 175 G HA3 -0.326 3.632 3.960 -0.004 0.000 0.220 175 G C 1.384 176.152 174.900 -0.220 0.000 1.121 175 G CA 0.852 45.833 45.100 -0.198 0.000 0.766 175 G HN 0.726 nan 8.290 nan 0.000 0.553 176 H N 0.235 119.222 119.070 -0.138 0.000 2.489 176 H HA 0.063 4.616 4.556 -0.004 0.000 0.293 176 H C 2.088 177.341 175.328 -0.125 0.000 1.066 176 H CA 0.950 56.917 56.048 -0.135 0.000 1.305 176 H CB -0.146 29.566 29.762 -0.084 0.000 1.386 176 H HN 0.176 nan 8.280 nan 0.000 0.551 177 R N 0.517 120.673 120.500 -0.574 0.000 2.115 177 R HA -0.024 4.313 4.340 -0.004 0.000 0.230 177 R C 2.448 178.624 176.300 -0.208 0.000 1.111 177 R CA 0.505 56.391 56.100 -0.358 0.000 0.976 177 R CB -0.762 29.276 30.300 -0.435 0.000 0.870 177 R HN 0.341 nan 8.270 nan 0.000 0.445 178 L N 0.495 121.586 121.223 -0.220 0.000 2.095 178 L HA -0.008 4.330 4.340 -0.004 0.000 0.204 178 L C 1.811 178.602 176.870 -0.131 0.000 1.080 178 L CA 1.324 56.073 54.840 -0.152 0.000 0.759 178 L CB -0.617 41.347 42.059 -0.159 0.000 0.914 178 L HN -0.035 nan 8.230 nan 0.000 0.439 179 L N 0.320 121.426 121.223 -0.195 0.000 2.081 179 L HA -0.162 4.176 4.340 -0.004 0.000 0.212 179 L C 2.722 179.563 176.870 -0.049 0.000 1.080 179 L CA 1.943 56.626 54.840 -0.262 0.000 0.754 179 L CB -1.779 39.969 42.059 -0.519 0.000 0.893 179 L HN 0.378 nan 8.230 nan 0.000 0.433 180 A N -1.271 121.535 122.820 -0.023 0.000 1.933 180 A HA -0.173 4.144 4.320 -0.004 0.000 0.218 180 A C 2.168 179.781 177.584 0.048 0.000 1.175 180 A CA 1.402 53.456 52.037 0.028 0.000 0.628 180 A CB -0.577 18.430 19.000 0.013 0.000 0.814 180 A HN 0.304 nan 8.150 nan 0.000 0.444 181 L N -0.302 120.960 121.223 0.066 0.000 2.093 181 L HA -0.109 4.228 4.340 -0.004 0.000 0.208 181 L C 2.778 179.775 176.870 0.212 0.000 1.085 181 L CA 1.908 56.866 54.840 0.197 0.000 0.755 181 L CB -0.925 41.218 42.059 0.139 0.000 0.904 181 L HN 0.416 nan 8.230 nan 0.000 0.435 182 V N -2.007 117.970 119.914 0.106 0.000 2.515 182 V HA -0.197 3.921 4.120 -0.004 0.000 0.250 182 V C 2.101 178.263 176.094 0.112 0.000 1.058 182 V CA 1.465 63.831 62.300 0.111 0.000 1.064 182 V CB -0.410 31.468 31.823 0.091 0.000 0.675 182 V HN 0.528 nan 8.190 nan 0.000 0.461 183 E N 0.187 120.458 120.200 0.117 0.000 2.150 183 E HA -0.199 4.149 4.350 -0.004 0.000 0.193 183 E C 2.338 178.909 176.600 -0.049 0.000 0.985 183 E CA 1.422 57.856 56.400 0.056 0.000 0.814 183 E CB -0.105 29.643 29.700 0.080 0.000 0.752 183 E HN 0.630 nan 8.360 nan 0.000 0.466 184 R N -0.283 120.146 120.500 -0.118 0.000 2.173 184 R HA 0.052 4.389 4.340 -0.004 0.000 0.208 184 R C -0.141 175.802 176.300 -0.595 0.000 1.035 184 R CA 0.368 56.233 56.100 -0.392 0.000 1.004 184 R CB 0.398 30.380 30.300 -0.530 0.000 0.917 184 R HN -0.060 nan 8.270 nan 0.000 0.462 185 F N 0.521 120.469 119.950 -0.003 0.000 2.434 185 F HA 0.387 4.913 4.527 -0.002 0.000 0.367 185 F C -1.779 174.000 175.800 -0.034 0.000 1.093 185 F CA -2.627 55.362 58.000 -0.018 0.000 1.085 185 F CB 2.037 41.022 39.000 -0.026 0.000 1.322 185 F HN -0.100 nan 8.300 nan 0.000 0.452 186 P HA -0.199 nan 4.420 nan 0.000 0.220 186 P C 1.491 178.810 177.300 0.032 0.000 1.144 186 P CA 1.440 64.562 63.100 0.036 0.000 0.800 186 P CB 0.078 31.785 31.700 0.010 0.000 0.772 187 S N -1.586 114.148 115.700 0.056 0.000 2.515 187 S HA -0.040 4.428 4.470 -0.004 0.000 0.231 187 S C 0.812 175.388 174.600 -0.041 0.000 0.987 187 S CA 0.038 58.241 58.200 0.004 0.000 0.936 187 S CB -0.949 62.248 63.200 -0.004 0.000 0.766 187 S HN 0.036 nan 8.310 nan 0.000 0.528 188 L N 3.390 124.596 121.223 -0.028 0.000 2.268 188 L HA 0.468 4.805 4.340 -0.004 0.000 0.289 188 L C 0.715 177.512 176.870 -0.121 0.000 1.064 188 L CA 0.474 55.257 54.840 -0.095 0.000 0.824 188 L CB 0.729 42.751 42.059 -0.063 0.000 1.202 188 L HN 0.324 nan 8.230 nan 0.000 0.433 189 T N 0.779 115.214 114.554 -0.198 0.000 3.004 189 T HA 0.435 4.782 4.350 -0.004 0.000 0.266 189 T C 0.631 175.119 174.700 -0.353 0.000 0.986 189 T CA -0.408 61.568 62.100 -0.208 0.000 0.902 189 T CB 0.186 68.967 68.868 -0.145 0.000 1.118 189 T HN 0.369 nan 8.240 nan 0.000 0.522 190 R N 0.804 120.989 120.500 -0.525 0.000 2.574 190 R HA 0.653 4.990 4.340 -0.004 0.000 0.288 190 R C -1.567 174.227 176.300 -0.843 0.000 1.004 190 R CA -0.734 54.859 56.100 -0.846 0.000 0.895 190 R CB 1.966 31.531 30.300 -1.224 0.000 1.191 190 R HN 0.345 nan 8.270 nan 0.000 0.444 191 I N 3.511 123.544 120.570 -0.895 0.000 2.468 191 I HA 0.399 4.566 4.170 -0.004 0.000 0.285 191 I C -0.833 174.835 176.117 -0.750 0.000 1.039 191 I CA -0.551 60.343 61.300 -0.676 0.000 1.074 191 I CB 1.358 39.135 38.000 -0.372 0.000 1.228 191 I HN 0.337 nan 8.210 nan 0.000 0.436 192 F N 4.668 124.418 119.950 -0.333 0.000 2.469 192 F HA 0.606 5.131 4.527 -0.003 0.000 0.332 192 F C 0.118 175.976 175.800 0.097 0.000 1.103 192 F CA -0.590 57.370 58.000 -0.068 0.000 0.979 192 F CB 1.638 40.666 39.000 0.048 0.000 1.137 192 F HN 0.349 nan 8.300 nan 0.000 0.463 193 C N 1.405 120.900 119.300 0.326 0.000 2.802 193 C HA 0.824 5.282 4.460 -0.004 0.000 0.307 193 C C 0.889 175.981 174.990 0.170 0.000 1.222 193 C CA -0.788 58.350 59.018 0.200 0.000 1.580 193 C CB 1.162 28.955 27.740 0.089 0.000 2.119 193 C HN 1.045 nan 8.230 nan 0.000 0.479 194 G N -0.384 108.450 108.800 0.055 0.000 3.022 194 G HA2 0.458 4.416 3.960 -0.004 0.000 0.157 194 G HA3 0.458 4.416 3.960 -0.004 0.000 0.157 194 G C 0.446 175.236 174.900 -0.183 0.000 1.468 194 G CA 1.211 46.281 45.100 -0.050 0.000 1.058 194 G HN 1.086 nan 8.290 nan 0.000 0.581 195 H N -1.439 117.341 119.070 -0.482 0.000 4.844 195 H HA -0.204 4.350 4.556 -0.004 0.000 0.071 195 H C 1.842 177.229 175.328 0.099 0.000 0.589 195 H CA 2.256 58.099 56.048 -0.342 0.000 1.006 195 H CB -1.308 28.104 29.762 -0.584 0.000 0.443 195 H HN 0.388 nan 8.280 nan 0.000 0.779 196 N N 1.390 120.119 118.700 0.049 0.000 2.457 196 N HA -0.001 4.736 4.740 -0.004 0.000 0.180 196 N C -0.292 175.326 175.510 0.180 0.000 1.050 196 N CA 1.089 54.177 53.050 0.063 0.000 0.906 196 N CB -0.146 38.387 38.487 0.078 0.000 0.968 196 N HN 0.672 nan 8.380 nan 0.000 0.445 197 H N -0.869 118.177 119.070 -0.039 0.000 2.604 197 H HA -0.158 4.396 4.556 -0.004 0.000 0.321 197 H C -0.546 174.773 175.328 -0.016 0.000 1.132 197 H CA 0.738 56.751 56.048 -0.058 0.000 1.129 197 H CB -1.476 28.206 29.762 -0.134 0.000 1.526 197 H HN 0.138 nan 8.280 nan 0.000 0.415 198 S N 0.445 116.200 115.700 0.092 0.000 2.579 198 S HA 0.274 4.741 4.470 -0.004 0.000 0.290 198 S C -0.710 173.934 174.600 0.073 0.000 1.123 198 S CA -0.891 57.365 58.200 0.093 0.000 0.894 198 S CB 1.577 64.860 63.200 0.139 0.000 1.095 198 S HN 0.370 nan 8.310 nan 0.000 0.450 199 L N 4.780 126.037 121.223 0.057 0.000 2.433 199 L HA 0.534 4.871 4.340 -0.004 0.000 0.284 199 L C 0.078 176.990 176.870 0.070 0.000 1.120 199 L CA 0.483 55.358 54.840 0.058 0.000 0.879 199 L CB 0.447 42.530 42.059 0.039 0.000 1.232 199 L HN 0.774 nan 8.230 nan 0.000 0.454 200 T N 5.328 119.939 114.554 0.094 0.000 2.879 200 T HA 0.638 4.985 4.350 -0.004 0.000 0.290 200 T C -0.533 174.223 174.700 0.094 0.000 0.993 200 T CA -0.856 61.299 62.100 0.093 0.000 0.975 200 T CB 1.142 70.100 68.868 0.152 0.000 0.981 200 T HN 0.553 nan 8.240 nan 0.000 0.439 201 M N 2.705 122.347 119.600 0.071 0.000 2.530 201 M HA 0.809 5.287 4.480 -0.004 0.000 0.307 201 M C -0.834 175.494 176.300 0.047 0.000 1.161 201 M CA -0.686 54.653 55.300 0.065 0.000 0.903 201 M CB 2.332 34.979 32.600 0.078 0.000 1.711 201 M HN 0.605 nan 8.290 nan 0.000 0.451 202 T N 0.117 114.692 114.554 0.036 0.000 2.792 202 T HA 0.412 4.759 4.350 -0.004 0.000 0.303 202 T C -1.829 172.886 174.700 0.023 0.000 1.310 202 T CA -0.474 61.649 62.100 0.038 0.000 1.007 202 T CB 2.500 71.404 68.868 0.061 0.000 1.335 202 T HN 0.839 nan 8.240 nan 0.000 0.504 203 Q N 1.298 121.119 119.800 0.035 0.000 2.365 203 Q HA 0.438 4.775 4.340 -0.004 0.000 0.269 203 Q C -1.931 174.123 176.000 0.089 0.000 1.061 203 Q CA -0.712 55.110 55.803 0.031 0.000 0.816 203 Q CB 2.748 31.485 28.738 -0.001 0.000 1.325 203 Q HN 0.706 nan 8.270 nan 0.000 0.446 204 Y N 3.890 124.159 120.300 -0.053 0.000 2.326 204 Y HA 0.258 4.806 4.550 -0.003 0.000 0.329 204 Y C 0.063 175.934 175.900 -0.048 0.000 0.973 204 Y CA -0.236 57.839 58.100 -0.042 0.000 1.162 204 Y CB 0.502 38.937 38.460 -0.042 0.000 1.147 204 Y HN 0.720 nan 8.280 nan 0.000 0.456 205 R N 1.209 121.538 120.500 -0.286 0.000 3.853 205 R HA -0.306 4.031 4.340 -0.004 0.000 0.440 205 R C 1.383 177.639 176.300 -0.073 0.000 0.241 205 R CA 1.661 57.656 56.100 -0.176 0.000 1.395 205 R CB -1.239 28.984 30.300 -0.128 0.000 0.984 205 R HN 0.847 nan 8.270 nan 0.000 0.570 206 Q N 2.104 121.878 119.800 -0.043 0.000 2.403 206 Q HA 0.279 4.616 4.340 -0.004 0.000 0.203 206 Q C 0.101 176.071 176.000 -0.050 0.000 0.932 206 Q CA 1.167 56.946 55.803 -0.039 0.000 0.945 206 Q CB 0.478 29.196 28.738 -0.033 0.000 1.045 206 Q HN 0.504 nan 8.270 nan 0.000 0.511 207 A N 2.418 125.215 122.820 -0.038 0.000 2.276 207 A HA 0.467 4.785 4.320 -0.004 0.000 0.300 207 A C -0.369 177.152 177.584 -0.106 0.000 1.235 207 A CA -0.731 51.250 52.037 -0.094 0.000 0.867 207 A CB 0.398 19.346 19.000 -0.086 0.000 1.137 207 A HN 0.367 nan 8.150 nan 0.000 0.527 208 L N 4.517 125.631 121.223 -0.182 0.000 2.319 208 L HA 0.601 4.939 4.340 -0.004 0.000 0.280 208 L C -0.623 176.050 176.870 -0.328 0.000 1.099 208 L CA -0.201 54.528 54.840 -0.185 0.000 0.828 208 L CB -0.240 41.739 42.059 -0.133 0.000 1.150 208 L HN 0.542 nan 8.230 nan 0.000 0.442 209 I N 4.409 124.850 120.570 -0.214 0.000 2.436 209 I HA 0.442 4.610 4.170 -0.004 0.000 0.289 209 I C -0.184 175.864 176.117 -0.114 0.000 1.010 209 I CA -0.342 60.820 61.300 -0.230 0.000 1.098 209 I CB 1.811 39.735 38.000 -0.127 0.000 1.266 209 I HN 0.708 nan 8.210 nan 0.000 0.434 210 S N 3.578 119.223 115.700 -0.091 0.000 2.548 210 S HA 0.586 5.054 4.470 -0.004 0.000 0.276 210 S C -0.358 174.349 174.600 0.178 0.000 1.129 210 S CA -0.530 57.736 58.200 0.109 0.000 0.931 210 S CB 1.628 64.993 63.200 0.274 0.000 1.068 210 S HN 0.734 nan 8.310 nan 0.000 0.480 211 T N 2.149 116.790 114.554 0.145 0.000 2.899 211 T HA 0.735 5.082 4.350 -0.004 0.000 0.284 211 T C -0.366 174.403 174.700 0.115 0.000 1.004 211 T CA -0.589 61.590 62.100 0.133 0.000 1.043 211 T CB 0.589 69.519 68.868 0.103 0.000 1.013 211 T HN 0.331 nan 8.240 nan 0.000 0.518 212 L N 2.233 123.488 121.223 0.053 0.000 2.334 212 L HA 0.561 4.899 4.340 -0.004 0.000 0.272 212 L C -2.267 174.574 176.870 -0.048 0.000 1.020 212 L CA -2.358 52.462 54.840 -0.034 0.000 0.812 212 L CB 1.535 43.492 42.059 -0.169 0.000 1.264 212 L HN 0.530 nan 8.230 nan 0.000 0.439 213 P HA 0.128 nan 4.420 nan 0.000 0.269 213 P C -0.250 176.971 177.300 -0.131 0.000 1.217 213 P CA -0.244 62.823 63.100 -0.056 0.000 0.783 213 P CB 0.424 32.100 31.700 -0.040 0.000 0.898 214 G N -0.144 108.553 108.800 -0.173 0.000 2.572 214 G HA2 0.274 4.232 3.960 -0.004 0.000 0.261 214 G HA3 0.274 4.232 3.960 -0.004 0.000 0.261 214 G C 1.086 175.914 174.900 -0.120 0.000 1.197 214 G CA -0.111 44.837 45.100 -0.252 0.000 0.870 214 G HN 0.524 nan 8.290 nan 0.000 0.548 215 T N -2.279 112.213 114.554 -0.103 0.000 2.995 215 T HA -0.024 4.323 4.350 -0.004 0.000 0.269 215 T C 1.497 176.173 174.700 -0.039 0.000 1.091 215 T CA 1.467 63.528 62.100 -0.065 0.000 1.128 215 T CB -0.046 68.777 68.868 -0.075 0.000 0.891 215 T HN 0.181 nan 8.240 nan 0.000 0.492 216 V N 0.836 120.742 119.914 -0.013 0.000 4.791 216 V HA 0.263 4.381 4.120 -0.004 0.000 0.158 216 V C 0.743 176.906 176.094 0.116 0.000 1.013 216 V CA -0.296 62.032 62.300 0.048 0.000 1.393 216 V CB -0.444 31.407 31.823 0.047 0.000 2.056 216 V HN 0.649 nan 8.190 nan 0.000 0.477 217 H N 2.003 121.076 119.070 0.005 0.000 2.562 217 H HA 0.617 5.170 4.556 -0.004 0.000 0.352 217 H C -1.080 174.358 175.328 0.182 0.000 1.125 217 H CA -0.534 55.560 56.048 0.076 0.000 1.379 217 H CB 0.842 30.619 29.762 0.024 0.000 1.464 217 H HN 0.353 nan 8.280 nan 0.000 0.563 218 Q N 1.482 121.362 119.800 0.134 0.000 2.297 218 Q HA 0.458 4.795 4.340 -0.004 0.000 0.269 218 Q C -0.340 175.719 176.000 0.098 0.000 1.051 218 Q CA -1.227 54.636 55.803 0.100 0.000 0.869 218 Q CB 2.974 31.769 28.738 0.096 0.000 1.346 218 Q HN 0.572 nan 8.270 nan 0.000 0.457 219 V N 0.592 120.556 119.914 0.083 0.000 2.448 219 V HA 0.585 4.702 4.120 -0.004 0.000 0.295 219 V C -2.551 173.610 176.094 0.112 0.000 1.025 219 V CA -2.161 60.191 62.300 0.086 0.000 0.859 219 V CB 1.887 33.718 31.823 0.014 0.000 0.988 219 V HN 0.583 nan 8.190 nan 0.000 0.431 220 P HA 0.166 nan 4.420 nan 0.000 0.275 220 P C -1.239 176.165 177.300 0.174 0.000 1.228 220 P CA -0.055 63.116 63.100 0.118 0.000 0.786 220 P CB 0.495 32.221 31.700 0.044 0.000 0.927 221 Y N 2.238 122.572 120.300 0.056 0.000 2.436 221 Y HA 0.292 4.839 4.550 -0.005 0.000 0.343 221 Y C -0.466 175.482 175.900 0.080 0.000 1.008 221 Y CA -0.194 57.949 58.100 0.071 0.000 1.241 221 Y CB 0.286 38.787 38.460 0.067 0.000 1.153 221 Y HN 0.341 nan 8.280 nan 0.000 0.521 222 C N 6.310 125.669 119.300 0.100 0.000 2.417 222 C HA 0.184 4.642 4.460 -0.004 0.000 0.324 222 C C 1.375 176.381 174.990 0.028 0.000 1.240 222 C CA -0.598 58.506 59.018 0.143 0.000 1.632 222 C CB 0.945 28.767 27.740 0.137 0.000 2.241 222 C HN 0.964 nan 8.230 nan 0.000 0.499 223 H N 0.936 120.063 119.070 0.096 0.000 2.448 223 H HA 0.027 4.580 4.556 -0.004 0.000 0.292 223 H C 1.703 177.045 175.328 0.024 0.000 1.035 223 H CA 1.769 57.854 56.048 0.061 0.000 1.349 223 H CB 0.555 30.418 29.762 0.169 0.000 1.425 223 H HN 0.800 nan 8.280 nan 0.000 0.539 224 A N -0.195 122.669 122.820 0.074 0.000 2.026 224 A HA 0.056 4.374 4.320 -0.004 0.000 0.201 224 A C 0.562 178.152 177.584 0.011 0.000 1.318 224 A CA -0.099 51.955 52.037 0.027 0.000 0.857 224 A CB 0.341 19.393 19.000 0.087 0.000 0.939 224 A HN 0.214 nan 8.150 nan 0.000 0.476 225 D N 0.995 121.426 120.400 0.052 0.000 2.348 225 D HA 0.253 4.890 4.640 -0.004 0.000 0.253 225 D C 1.186 177.492 176.300 0.011 0.000 1.161 225 D CA 0.962 55.000 54.000 0.063 0.000 0.876 225 D CB 1.319 42.225 40.800 0.177 0.000 1.160 225 D HN 0.282 nan 8.370 nan 0.000 0.459 226 T N -0.404 114.127 114.554 -0.038 0.000 3.060 226 T HA 0.047 4.394 4.350 -0.004 0.000 0.249 226 T C 0.368 174.984 174.700 -0.141 0.000 1.079 226 T CA -0.560 61.495 62.100 -0.075 0.000 1.013 226 T CB 0.026 68.856 68.868 -0.064 0.000 0.975 226 T HN 0.172 nan 8.240 nan 0.000 0.518 227 D N 4.675 124.941 120.400 -0.224 0.000 2.658 227 D HA 0.045 4.682 4.640 -0.004 0.000 0.230 227 D C -2.103 173.861 176.300 -0.561 0.000 1.118 227 D CA -0.984 52.741 54.000 -0.458 0.000 0.848 227 D CB 0.850 41.191 40.800 -0.764 0.000 1.160 227 D HN 0.266 nan 8.370 nan 0.000 0.497 228 P HA 0.030 nan 4.420 nan 0.000 0.237 228 P C -0.782 176.422 177.300 -0.159 0.000 1.788 228 P CA -0.294 62.684 63.100 -0.203 0.000 1.061 228 P CB -0.551 31.092 31.700 -0.096 0.000 1.967 229 Y N 2.675 122.976 120.300 0.001 0.000 2.411 229 Y HA 0.222 4.770 4.550 -0.004 0.000 0.333 229 Y C 1.093 177.028 175.900 0.060 0.000 1.186 229 Y CA 0.208 58.288 58.100 -0.033 0.000 1.381 229 Y CB 0.186 38.621 38.460 -0.043 0.000 1.273 229 Y HN 0.336 nan 8.280 nan 0.000 0.546 230 Y N -0.364 120.050 120.300 0.190 0.000 2.581 230 Y HA 0.768 5.315 4.550 -0.004 0.000 0.345 230 Y C -1.374 174.624 175.900 0.164 0.000 1.036 230 Y CA -1.808 56.381 58.100 0.149 0.000 1.042 230 Y CB 1.668 40.233 38.460 0.176 0.000 1.289 230 Y HN 0.564 nan 8.280 nan 0.000 0.471 231 D N 0.509 121.047 120.400 0.230 0.000 2.744 231 D HA 0.409 5.046 4.640 -0.004 0.000 0.304 231 D C -1.298 175.148 176.300 0.244 0.000 1.179 231 D CA -0.790 53.299 54.000 0.148 0.000 1.024 231 D CB 1.434 42.265 40.800 0.051 0.000 1.453 231 D HN 0.662 nan 8.370 nan 0.000 0.529 232 L N 1.036 122.366 121.223 0.179 0.000 3.096 232 L HA 0.316 4.654 4.340 -0.004 0.000 0.247 232 L C 0.159 177.091 176.870 0.104 0.000 1.321 232 L CA -0.510 54.427 54.840 0.162 0.000 1.044 232 L CB -0.060 42.098 42.059 0.165 0.000 1.434 232 L HN 0.498 nan 8.230 nan 0.000 0.533 233 S N -0.948 114.805 115.700 0.087 0.000 2.589 233 S HA 0.338 4.806 4.470 -0.004 0.000 0.265 233 S C -2.363 172.268 174.600 0.051 0.000 1.342 233 S CA -1.134 57.100 58.200 0.057 0.000 1.005 233 S CB 0.048 63.274 63.200 0.043 0.000 0.909 233 S HN 0.034 nan 8.310 nan 0.000 0.555 234 P HA 0.256 nan 4.420 nan 0.000 0.262 234 P C -0.617 176.690 177.300 0.012 0.000 1.182 234 P CA 0.204 63.317 63.100 0.022 0.000 0.761 234 P CB 0.148 31.854 31.700 0.011 0.000 0.795 235 A N 3.137 125.959 122.820 0.004 0.000 2.286 235 A HA 0.714 5.032 4.320 -0.004 0.000 0.286 235 A C 0.192 177.763 177.584 -0.020 0.000 1.097 235 A CA 0.115 52.147 52.037 -0.009 0.000 0.821 235 A CB 0.369 19.362 19.000 -0.011 0.000 1.076 235 A HN 0.606 nan 8.150 nan 0.000 0.490 236 S N -1.108 114.576 115.700 -0.026 0.000 2.636 236 S HA 0.674 5.142 4.470 -0.004 0.000 0.268 236 S C -0.405 174.174 174.600 -0.035 0.000 1.159 236 S CA -0.180 58.007 58.200 -0.022 0.000 0.815 236 S CB 0.506 63.688 63.200 -0.031 0.000 1.130 236 S HN 2.224 nan 8.310 nan 0.000 0.471 237 C N 0.149 119.435 119.300 -0.023 0.000 3.161 237 C HA 0.928 5.386 4.460 -0.004 0.000 0.330 237 C C -1.285 173.613 174.990 -0.152 0.000 1.396 237 C CA -0.869 58.094 59.018 -0.093 0.000 1.536 237 C CB 0.232 27.929 27.740 -0.071 0.000 1.978 237 C HN 0.880 nan 8.230 nan 0.000 0.454 238 L N 2.086 123.139 121.223 -0.284 0.000 2.307 238 L HA 0.648 4.985 4.340 -0.004 0.000 0.284 238 L C -0.095 176.403 176.870 -0.621 0.000 1.023 238 L CA -0.505 54.068 54.840 -0.446 0.000 0.810 238 L CB 1.562 43.298 42.059 -0.539 0.000 1.231 238 L HN 0.691 nan 8.230 nan 0.000 0.423 239 M N 3.674 122.789 119.600 -0.809 0.000 2.233 239 M HA 0.324 4.801 4.480 -0.004 0.000 0.355 239 M C -0.723 175.015 176.300 -0.936 0.000 1.191 239 M CA -0.245 54.491 55.300 -0.940 0.000 1.101 239 M CB 0.718 32.521 32.600 -1.329 0.000 1.592 239 M HN 0.503 nan 8.290 nan 0.000 0.461 240 H N 1.517 120.326 119.070 -0.435 0.000 2.511 240 H HA 0.558 5.111 4.556 -0.004 0.000 0.328 240 H C -0.509 174.466 175.328 -0.588 0.000 1.044 240 H CA -0.580 55.173 56.048 -0.491 0.000 1.212 240 H CB 1.769 31.278 29.762 -0.421 0.000 1.428 240 H HN 0.486 nan 8.280 nan 0.000 0.483 241 R N 2.533 122.794 120.500 -0.398 0.000 2.621 241 R HA 0.232 4.570 4.340 -0.004 0.000 0.292 241 R C -1.060 175.033 176.300 -0.345 0.000 0.969 241 R CA -1.087 54.835 56.100 -0.295 0.000 0.887 241 R CB 1.484 31.768 30.300 -0.025 0.000 1.180 241 R HN 0.541 nan 8.270 nan 0.000 0.450 242 Q N 2.787 122.410 119.800 -0.295 0.000 2.314 242 Q HA 0.259 4.596 4.340 -0.004 0.000 0.257 242 Q C -1.410 174.563 176.000 -0.045 0.000 0.975 242 Q CA -0.148 55.567 55.803 -0.147 0.000 0.933 242 Q CB 1.395 30.078 28.738 -0.092 0.000 1.195 242 Q HN 0.368 nan 8.270 nan 0.000 0.426 243 V N 5.768 125.684 119.914 0.002 0.000 2.289 243 V HA 0.585 4.702 4.120 -0.004 0.000 0.272 243 V C 0.930 177.048 176.094 0.040 0.000 1.026 243 V CA 0.157 62.470 62.300 0.021 0.000 0.807 243 V CB 0.038 31.877 31.823 0.026 0.000 1.044 243 V HN 1.054 nan 8.190 nan 0.000 0.443 244 G N 4.039 112.861 108.800 0.038 0.000 2.629 244 G HA2 -0.316 3.641 3.960 -0.004 0.000 0.313 244 G HA3 -0.316 3.641 3.960 -0.004 0.000 0.313 244 G C 0.831 175.767 174.900 0.061 0.000 1.217 244 G CA 0.808 45.935 45.100 0.045 0.000 0.994 244 G HN 0.558 nan 8.290 nan 0.000 0.549 245 E N 0.986 121.223 120.200 0.063 0.000 2.482 245 E HA 0.010 4.358 4.350 -0.004 0.000 0.196 245 E C 0.464 177.127 176.600 0.104 0.000 1.047 245 E CA 0.390 56.836 56.400 0.075 0.000 0.869 245 E CB 0.020 29.755 29.700 0.059 0.000 0.836 245 E HN 0.366 nan 8.360 nan 0.000 0.520 246 Q N 0.169 120.034 119.800 0.109 0.000 2.290 246 Q HA 0.076 4.414 4.340 -0.004 0.000 0.259 246 Q C -0.661 175.462 176.000 0.205 0.000 0.941 246 Q CA -0.268 55.623 55.803 0.148 0.000 0.912 246 Q CB 1.084 29.891 28.738 0.115 0.000 1.244 246 Q HN 0.215 nan 8.270 nan 0.000 0.441 247 W N 5.498 126.842 121.300 0.075 0.000 2.387 247 W HA 0.384 5.042 4.660 -0.004 0.000 0.310 247 W C -0.996 175.607 176.519 0.140 0.000 1.181 247 W CA -0.691 56.716 57.345 0.103 0.000 1.333 247 W CB 0.552 30.072 29.460 0.100 0.000 1.286 247 W HN 0.337 nan 8.180 nan 0.000 0.455 248 V N 5.289 125.308 119.914 0.175 0.000 2.513 248 V HA 0.679 4.796 4.120 -0.004 0.000 0.299 248 V C -0.596 175.637 176.094 0.231 0.000 1.035 248 V CA -0.444 62.007 62.300 0.252 0.000 0.889 248 V CB 1.829 33.761 31.823 0.182 0.000 0.988 248 V HN 0.420 nan 8.190 nan 0.000 0.440 249 S N 6.197 122.101 115.700 0.341 0.000 2.449 249 S HA 0.775 5.242 4.470 -0.004 0.000 0.310 249 S C -1.040 173.650 174.600 0.150 0.000 1.096 249 S CA -0.418 57.897 58.200 0.192 0.000 1.095 249 S CB 1.125 64.536 63.200 0.352 0.000 1.007 249 S HN 1.042 nan 8.310 nan 0.000 0.474 250 Y N 0.282 120.560 120.300 -0.038 0.000 2.499 250 Y HA 0.642 5.189 4.550 -0.004 0.000 0.347 250 Y C -0.333 175.541 175.900 -0.043 0.000 0.987 250 Y CA -1.348 56.739 58.100 -0.021 0.000 1.044 250 Y CB 0.884 39.337 38.460 -0.012 0.000 1.245 250 Y HN 0.546 nan 8.280 nan 0.000 0.461 251 Q N 3.390 123.259 119.800 0.114 0.000 2.304 251 Q HA 0.120 4.457 4.340 -0.004 0.000 0.260 251 Q C -1.241 174.829 176.000 0.117 0.000 0.965 251 Q CA -0.362 55.462 55.803 0.036 0.000 0.898 251 Q CB 0.505 29.256 28.738 0.022 0.000 1.196 251 Q HN 0.908 nan 8.270 nan 0.000 0.402 252 H N 3.215 122.266 119.070 -0.032 0.000 2.638 252 H HA 0.200 4.754 4.556 -0.004 0.000 0.317 252 H C -1.182 174.148 175.328 0.003 0.000 1.006 252 H CA -0.332 55.729 56.048 0.021 0.000 1.222 252 H CB 1.537 31.288 29.762 -0.018 0.000 1.419 252 H HN 0.698 nan 8.280 nan 0.000 0.489 253 S N 4.359 119.872 115.700 -0.312 0.000 2.549 253 S HA 0.092 4.559 4.470 -0.004 0.000 0.283 253 S C 1.127 175.648 174.600 -0.132 0.000 1.320 253 S CA -0.521 57.577 58.200 -0.169 0.000 1.058 253 S CB 0.234 63.340 63.200 -0.158 0.000 0.882 253 S HN 0.727 nan 8.310 nan 0.000 0.498 254 L N 3.864 125.064 121.223 -0.037 0.000 2.667 254 L HA 0.362 4.699 4.340 -0.004 0.000 0.232 254 L C 1.150 177.913 176.870 -0.178 0.000 1.138 254 L CA -0.291 54.522 54.840 -0.044 0.000 0.921 254 L CB -0.479 41.575 42.059 -0.009 0.000 1.180 254 L HN 0.695 nan 8.230 nan 0.000 0.487 255 A N -0.902 121.857 122.820 -0.102 0.000 2.272 255 A HA 0.388 4.706 4.320 -0.004 0.000 0.275 255 A C -0.456 176.958 177.584 -0.283 0.000 1.096 255 A CA -0.282 51.668 52.037 -0.145 0.000 0.822 255 A CB 0.177 19.209 19.000 0.054 0.000 1.088 255 A HN 0.203 nan 8.150 nan 0.000 0.495 256 H N 0.498 119.580 119.070 0.019 0.000 2.556 256 H HA 0.474 5.028 4.556 -0.004 0.000 0.310 256 H C -1.280 174.002 175.328 -0.077 0.000 1.057 256 H CA 0.229 56.188 56.048 -0.149 0.000 1.264 256 H CB 0.420 30.121 29.762 -0.102 0.000 1.404 256 H HN 0.630 nan 8.280 nan 0.000 0.462 257 Y N -0.120 120.225 120.300 0.074 0.000 2.609 257 Y HA 0.704 5.251 4.550 -0.004 0.000 0.342 257 Y C -0.371 175.536 175.900 0.011 0.000 1.058 257 Y CA -1.760 56.365 58.100 0.043 0.000 1.055 257 Y CB 0.491 38.963 38.460 0.019 0.000 1.292 257 Y HN 0.563 nan 8.280 nan 0.000 0.476 258 A N 1.365 124.336 122.820 0.252 0.000 2.425 258 A HA 0.667 4.984 4.320 -0.004 0.000 0.249 258 A C 0.776 178.319 177.584 -0.070 0.000 1.084 258 A CA 0.698 52.799 52.037 0.107 0.000 0.781 258 A CB -0.901 18.297 19.000 0.329 0.000 1.019 258 A HN 2.237 nan 8.150 nan 0.000 0.490 259 G N 1.585 109.986 108.800 -0.665 0.000 2.434 259 G HA2 0.230 4.187 3.960 -0.004 0.000 0.671 259 G HA3 0.230 4.187 3.960 -0.004 0.000 0.671 259 G C -2.769 171.860 174.900 -0.451 0.000 1.280 259 G CA -0.311 44.154 45.100 -1.058 0.000 0.975 259 G HN 1.051 nan 8.290 nan 0.000 0.510 260 P HA 0.666 nan 4.420 nan 0.000 0.280 260 P C -0.427 176.641 177.300 -0.388 0.000 1.272 260 P CA -0.541 62.410 63.100 -0.249 0.000 0.819 260 P CB 0.846 32.547 31.700 0.002 0.000 1.122 261 W N -0.768 120.572 121.300 0.068 0.000 2.958 261 W HA 0.493 5.150 4.660 -0.004 0.000 0.339 261 W C -0.568 175.987 176.519 0.060 0.000 1.174 261 W CA -0.712 56.665 57.345 0.053 0.000 1.064 261 W CB 1.157 30.644 29.460 0.046 0.000 1.471 261 W HN 0.079 nan 8.180 nan 0.000 0.599 262 L N 1.317 122.721 121.223 0.302 0.000 2.307 262 L HA 0.257 4.594 4.340 -0.004 0.000 0.284 262 L C -0.313 176.672 176.870 0.192 0.000 1.023 262 L CA -1.119 53.844 54.840 0.206 0.000 0.810 262 L CB 0.972 43.114 42.059 0.137 0.000 1.231 262 L HN 0.255 nan 8.230 nan 0.000 0.423 263 Y N 3.531 123.880 120.300 0.082 0.000 2.610 263 Y HA 0.024 4.572 4.550 -0.004 0.000 0.332 263 Y C -0.083 175.838 175.900 0.034 0.000 1.201 263 Y CA 0.365 58.493 58.100 0.048 0.000 1.465 263 Y CB 0.468 38.949 38.460 0.035 0.000 1.283 263 Y HN 0.504 nan 8.280 nan 0.000 0.563 264 D N 5.634 125.620 120.400 -0.689 0.000 2.788 264 D HA 0.094 4.732 4.640 -0.004 0.000 0.247 264 D C 0.179 176.048 176.300 -0.717 0.000 1.236 264 D CA -0.325 53.381 54.000 -0.489 0.000 0.898 264 D CB 1.543 42.208 40.800 -0.225 0.000 1.401 264 D HN 0.880 nan 8.370 nan 0.000 0.549 265 E N 2.259 122.172 120.200 -0.478 0.000 2.130 265 E HA -0.266 4.082 4.350 -0.004 0.000 0.196 265 E C 1.349 177.841 176.600 -0.179 0.000 0.998 265 E CA 1.305 57.549 56.400 -0.261 0.000 0.806 265 E CB 0.214 29.892 29.700 -0.037 0.000 0.738 265 E HN 0.440 nan 8.360 nan 0.000 0.459 266 N N 0.329 118.939 118.700 -0.149 0.000 2.216 266 N HA -0.082 4.656 4.740 -0.004 0.000 0.183 266 N C 1.625 177.068 175.510 -0.111 0.000 1.017 266 N CA 0.822 53.813 53.050 -0.098 0.000 0.861 266 N CB 0.020 38.465 38.487 -0.071 0.000 0.986 266 N HN 0.107 nan 8.380 nan 0.000 0.428 267 I N -0.692 119.784 120.570 -0.157 0.000 2.406 267 I HA -0.133 4.034 4.170 -0.004 0.000 0.249 267 I C 2.289 178.317 176.117 -0.148 0.000 1.122 267 I CA 0.532 61.744 61.300 -0.145 0.000 1.431 267 I CB -0.314 37.592 38.000 -0.156 0.000 1.087 267 I HN 0.213 nan 8.210 nan 0.000 0.424 268 S N -0.178 115.397 115.700 -0.207 0.000 2.356 268 S HA -0.116 4.352 4.470 -0.004 0.000 0.223 268 S C 1.029 175.602 174.600 -0.046 0.000 1.032 268 S CA 0.947 59.075 58.200 -0.120 0.000 1.005 268 S CB -0.056 63.070 63.200 -0.124 0.000 0.867 268 S HN 0.484 nan 8.310 nan 0.000 0.449 269 C N 3.221 122.493 119.300 -0.047 0.000 2.816 269 C HA 0.537 4.995 4.460 -0.004 0.000 0.255 269 C C -2.529 172.442 174.990 -0.031 0.000 1.141 269 C CA -1.684 57.321 59.018 -0.022 0.000 1.554 269 C CB 0.062 27.803 27.740 0.002 0.000 1.778 269 C HN 0.460 nan 8.230 nan 0.000 0.429 270 P HA 0.322 nan 4.420 nan 0.000 0.272 270 P C 0.375 177.661 177.300 -0.023 0.000 1.223 270 P CA 0.414 63.494 63.100 -0.033 0.000 0.784 270 P CB 0.674 32.352 31.700 -0.036 0.000 0.923 271 T N 0.000 114.542 114.554 -0.020 0.000 3.816 271 T HA 0.000 4.347 4.350 -0.004 0.000 0.228 271 T CA 0.000 62.091 62.100 -0.014 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